tag large_stringclasses 1
value | index int64 1 134k | rot_const_A float64 0 620k | rot_const_B float64 0.34 438 | rot_const_C float64 0.34 283 | dipole_moment float64 0 29.6 | polarizability float64 6.31 197 | homo_energy float64 -0.39 -0.1 | lumo_energy float64 -0.18 0.12 | gap float64 0.02 0.5 | electronic_spatial_extent float64 19 3.37k | zpve float64 0.02 0.27 | internal_energy_0K float64 -714.57 -40.48 | internal_energy_room_temp float64 -714.56 -40.48 | enthalpy float64 -714.56 -40.48 | free_energy float64 -714.6 -40.5 | heat_capacity float64 6 47 | vibrational_frequencies listlengths 3 150 | smiles_gdb-17 large_stringlengths 1 28 | smiles_relaxed large_stringlengths 1 59 | inchi_gdb-17 large_stringlengths 17 86 | inchi_relaxed large_stringlengths 17 86 | filename large_stringlengths 20 20 | atoms listlengths 3 29 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb | 103,624 | 2.06802 | 1.22347 | 1.13897 | 1.5217 | 88.09 | -0.2546 | 0.068 | 0.3226 | 1,320.061 | 0.227284 | -389.485729 | -389.474968 | -389.474024 | -389.5207 | 40.994 | [
79.6949,
115.9368,
180.6468,
202.3646,
220.5765,
226.8699,
246.7361,
260.9463,
278.8559,
319.6216,
344.7646,
362.3041,
421.942,
500.6404,
513.8082,
659.7633,
737.1567,
776.9446,
838.7546,
882.8321,
908.2503,
929.654,
958.0089,
988.1765,
1009.5527,
1032.0164,
1050.... | CC1CC(C)(CO)C1C | C[C@H]1C[C@@](C)(CO)[C@H]1C | InChI=1S/C8H16O/c1-6-4-8(3,5-9)7(6)2/h6-7,9H,4-5H2,1-3H3 | InChI=1S/C8H16O/c1-6-4-8(3,5-9)7(6)2/h6-7,9H,4-5H2,1-3H3/t6-,7-,8-/m0/s1 | dsgdb9nsd_103624.xyz | [
{
"element": "C",
"x": 0.8179874723,
"y": 1.5424890491,
"z": -0.2599325003,
"mulliken_charge": -0.402833
},
{
"element": "C",
"x": 0.0978640767,
"y": 0.2125166753,
"z": -0.0493251637,
"mulliken_charge": 0.015454
},
{
"element": "C",
"x": 0.5566470825,
"y":... |
gdb | 52,253 | 3.53743 | 1.00636 | 0.92639 | 4.0857 | 75.31 | -0.231 | 0.0253 | 0.2563 | 1,304.652 | 0.160532 | -419.179711 | -419.171142 | -419.170198 | -419.214085 | 31.469 | [
48.412,
57.5901,
142.8791,
198.1609,
235.4396,
303.6331,
406.1184,
442.3207,
506.013,
522.4386,
709.5802,
747.4382,
761.526,
785.6902,
867.6775,
908.952,
957.1999,
975.9614,
992.5056,
1014.13,
1032.486,
1064.253,
1096.6265,
1113.6104,
1128.4195,
1158.9917,
1200.34... | O=CNCC1CN2CC12 | O=CNC[C@H]1CN2C[C@@H]12 | InChI=1S/C6H10N2O/c9-4-7-1-5-2-8-3-6(5)8/h4-6H,1-3H2,(H,7,9) | InChI=1S/C6H10N2O/c9-4-7-1-5-2-8-3-6(5)8/h4-6H,1-3H2,(H,7,9)/t5-,6-,8?/m0/s1 | dsgdb9nsd_052253.xyz | [
{
"element": "O",
"x": 0.5988595299,
"y": 0.4722809054,
"z": 1.2051502969,
"mulliken_charge": -0.3267
},
{
"element": "C",
"x": 0.3133761107,
"y": 1.3150643351,
"z": 0.3791117727,
"mulliken_charge": 0.158977
},
{
"element": "N",
"x": 1.141761813,
"y": 1.76... |
gdb | 33,075 | 4.40063 | 0.80594 | 0.71324 | 1.9341 | 78.61 | -0.1983 | 0.0546 | 0.2529 | 1,603.8231 | 0.160136 | -419.263164 | -419.25402 | -419.253075 | -419.297647 | 33.825 | [
58.9293,
87.1436,
103.5802,
241.4703,
254.7151,
295.4738,
315.8595,
371.553,
407.5663,
462.1874,
471.1581,
644.129,
671.6692,
706.3628,
734.8627,
750.6972,
789.1555,
874.9964,
897.9399,
999.6839,
1035.2241,
1046.7756,
1083.0861,
1108.5289,
1112.1845,
1192.7149,
12... | CCCC1=CNC(O)=N1 | CCCc1c[nH]c(O)n1 | InChI=1S/C6H10N2O/c1-2-3-5-4-7-6(9)8-5/h4H,2-3H2,1H3,(H2,7,8,9) | InChI=1S/C6H10N2O/c1-2-3-5-4-7-6(9)8-5/h4H,2-3H2,1H3,(H2,7,8,9) | dsgdb9nsd_033075.xyz | [
{
"element": "C",
"x": -0.0081170501,
"y": 1.5652358547,
"z": 0.0349117172,
"mulliken_charge": -0.380737
},
{
"element": "C",
"x": -0.0873599781,
"y": 0.0408138041,
"z": -0.0688759916,
"mulliken_charge": -0.149847
},
{
"element": "C",
"x": 0.7566970308,
"y... |
gdb | 133,255 | 3.26568 | 1.49951 | 1.03715 | 6.3751 | 60.93 | -0.2631 | -0.0887 | 0.1744 | 1,030.9164 | 0.076177 | -510.079836 | -510.072179 | -510.071235 | -510.113381 | 26.523 | [
27.9936,
117.9921,
190.9437,
202.5086,
300.0662,
393.0169,
467.5582,
516.0856,
563.0979,
581.1253,
701.9633,
732.3653,
803.0981,
820.9747,
886.5656,
961.6428,
1153.0614,
1155.382,
1221.8336,
1271.7918,
1409.158,
1467.0152,
1484.2602,
1503.6373,
1578.645,
1711.3136,
... | CN1N=NC(=O)N=C1F | Cn1nnc(=O)nc1F | InChI=1S/C3H3FN4O/c1-8-2(4)5-3(9)6-7-8/h1H3 | InChI=1S/C3H3FN4O/c1-8-2(4)5-3(9)6-7-8/h1H3 | dsgdb9nsd_133255.xyz | [
{
"element": "C",
"x": -0.0646985351,
"y": 1.4818146598,
"z": 0.0141306537,
"mulliken_charge": -0.340218
},
{
"element": "N",
"x": -0.0199058226,
"y": 0.0256916258,
"z": 0.0557610589,
"mulliken_charge": -0.102288
},
{
"element": "N",
"x": 0.0334593377,
"y"... |
gdb | 129,291 | 3.22306 | 1.34713 | 0.95004 | 4.0288 | 67.95 | -0.2741 | -0.1385 | 0.1356 | 1,113.1483 | 0.076146 | -468.766015 | -468.758436 | -468.757492 | -468.800054 | 26.234 | [
20.4002,
82.7182,
185.6307,
190.3084,
364.8489,
404.8724,
466.4509,
587.1475,
612.3806,
645.2278,
734.0611,
761.0851,
873.2559,
875.1542,
900.805,
927.2739,
1002.8926,
1022.3269,
1087.9671,
1171.3782,
1278.0484,
1356.2978,
1433.632,
1613.7311,
1670.7223,
1729.1033,
... | N=C1ON=CC(C=O)=N1 | [NH]C1=N[C](C=NO1)C=O | InChI=1S/C4H3N3O2/c5-4-7-3(2-8)1-6-9-4/h1-2,5H | InChI=1S/C4H3N3O2/c5-4-7-3(2-8)1-6-9-4/h1-2,5H | dsgdb9nsd_129291.xyz | [
{
"element": "N",
"x": 0.0109251595,
"y": 1.3054908446,
"z": 0.0097517441,
"mulliken_charge": -0.482794
},
{
"element": "C",
"x": -0.0207381536,
"y": 0.043879897,
"z": 0.0026280963,
"mulliken_charge": 0.45731
},
{
"element": "O",
"x": 1.1898086222,
"y": -0... |
gdb | 61,078 | 3.47951 | 1.03513 | 0.88554 | 1.6924 | 71.9 | -0.2556 | -0.0407 | 0.215 | 1,313.091 | 0.159037 | -460.170022 | -460.161104 | -460.16016 | -460.205005 | 32.127 | [
36.603,
67.6325,
110.2501,
170.2878,
230.1501,
319.1974,
344.6296,
371.5101,
417.1701,
483.7886,
683.1737,
715.2559,
779.0676,
810.8707,
833.4654,
907.6106,
928.5389,
947.8801,
958.8772,
985.4852,
1012.0428,
1089.7146,
1114.6533,
1145.5211,
1162.2972,
1216.392,
12... | OC(C=O)C1CCOC1 | O[C@@H](C=O)[C@H]1CCOC1 | InChI=1S/C6H10O3/c7-3-6(8)5-1-2-9-4-5/h3,5-6,8H,1-2,4H2 | InChI=1S/C6H10O3/c7-3-6(8)5-1-2-9-4-5/h3,5-6,8H,1-2,4H2/t5-,6-/m0/s1 | dsgdb9nsd_061078.xyz | [
{
"element": "O",
"x": -0.2844107299,
"y": 1.2783892451,
"z": 0.202607299,
"mulliken_charge": -0.439604
},
{
"element": "C",
"x": 0.0276720517,
"y": -0.0859483098,
"z": 0.1209429613,
"mulliken_charge": 0.047175
},
{
"element": "C",
"x": 0.5780806056,
"y": ... |
gdb | 1,202 | 11.37182 | 1.11152 | 1.01255 | 4.9028 | 58.96 | -0.2881 | -0.0871 | 0.2009 | 1,014.6504 | 0.054698 | -338.246643 | -338.239603 | -338.238659 | -338.278067 | 23.314 | [
90.7316,
113.5507,
203.1966,
242.7499,
306.5722,
411.1626,
541.2273,
553.4626,
593.9321,
598.8235,
678.6132,
771.1845,
1071.1818,
1092.4223,
1352.5774,
1612.9176,
1782.5925,
2259.6353,
2394.8041,
3599.2555,
3739.0399
] | NC(=O)C#CC#N | NC(=O)C#CC#N | InChI=1S/C4H2N2O/c5-3-1-2-4(6)7/h(H2,6,7) | InChI=1S/C4H2N2O/c5-3-1-2-4(6)7/h(H2,6,7) | dsgdb9nsd_001202.xyz | [
{
"element": "N",
"x": -0.0315649628,
"y": 1.3495933025,
"z": 0.0088311047,
"mulliken_charge": -0.519671
},
{
"element": "C",
"x": 0.0603529957,
"y": -0.0056989088,
"z": 0.0013636042,
"mulliken_charge": 0.270361
},
{
"element": "O",
"x": 1.0997790442,
"y":... |
gdb | 67,489 | 2.50475 | 1.66799 | 1.26177 | 5.9369 | 77.28 | -0.225 | 0.0298 | 0.2548 | 1,034.247 | 0.135878 | -380.795215 | -380.787366 | -380.786422 | -380.827265 | 30.61 | [
126.5261,
175.2991,
209.9465,
220.406,
284.9323,
350.0463,
405.6958,
471.2459,
541.3565,
626.7203,
673.5215,
744.9552,
760.0396,
821.6039,
840.0683,
885.4562,
898.1772,
922.305,
950.8741,
954.779,
987.4051,
1042.7247,
1082.123,
1098.4318,
1107.8778,
1135.697,
1202... | CC12C3NC3C1C2C#N | C[C@]12[C@H]3N[C@H]3[C@H]1[C@H]2C#N | InChI=1S/C7H8N2/c1-7-3(2-8)4(7)5-6(7)9-5/h3-6,9H,1H3 | InChI=1S/C7H8N2/c1-7-3(2-8)4(7)5-6(7)9-5/h3-6,9H,1H3/t3-,4-,5+,6+,7-/m1/s1 | dsgdb9nsd_067489.xyz | [
{
"element": "C",
"x": 0.0142825217,
"y": 1.5149148288,
"z": 0.0004851116,
"mulliken_charge": -0.498934
},
{
"element": "C",
"x": -0.0287271561,
"y": 0.0156094259,
"z": 0.0358754047,
"mulliken_charge": 0.320077
},
{
"element": "C",
"x": -1.3728419852,
"y":... |
gdb | 23,965 | 3.59135 | 1.3615 | 0.99979 | 4.7322 | 83.34 | -0.2094 | 0.0114 | 0.2208 | 1,129.5807 | 0.114095 | -379.641638 | -379.634244 | -379.6333 | -379.67368 | 28.012 | [
103.4559,
138.6673,
175.4491,
243.5471,
395.7769,
477.2615,
537.8812,
564.4636,
576.3447,
644.3992,
656.5267,
715.9786,
719.878,
790.3206,
804.0378,
855.0063,
908.3911,
1055.9674,
1069.4133,
1083.8056,
1135.8962,
1183.1892,
1211.346,
1233.3569,
1276.939,
1284.7984,
... | C#CC1=C2CCN2C=N1 | C#Cc1c2CCn2cn1 | InChI=1S/C7H6N2/c1-2-6-7-3-4-9(7)5-8-6/h1,5H,3-4H2 | InChI=1S/C7H6N2/c1-2-6-7-3-4-9(7)5-8-6/h1,5H,3-4H2 | dsgdb9nsd_023965.xyz | [
{
"element": "C",
"x": 0.0141860192,
"y": -1.2008100412,
"z": -0.0639204059,
"mulliken_charge": -0.461274
},
{
"element": "C",
"x": 0.0134931356,
"y": 0.0030039901,
"z": -0.0353761834,
"mulliken_charge": 0.251155
},
{
"element": "C",
"x": -0.014852236,
"y"... |
gdb | 47,280 | 3.52163 | 1.34584 | 1.03915 | 2.9538 | 69.14 | -0.2812 | -0.0867 | 0.1944 | 1,077.2896 | 0.102567 | -473.861598 | -473.854384 | -473.85344 | -473.893783 | 26.827 | [
79.0187,
111.7948,
288.4998,
326.6381,
343.181,
396.9284,
439.7084,
546.7865,
589.843,
686.8554,
759.2731,
767.2868,
789.8819,
863.1503,
871.7923,
922.1609,
1015.7424,
1032.0881,
1071.4027,
1130.726,
1146.7355,
1207.2236,
1266.3184,
1328.2598,
1369.0548,
1401.4475,
... | N=C1OCOC(=O)C=C1 | [NH][C]1OCOC(=O)C=C1 | InChI=1S/C5H5NO3/c6-4-1-2-5(7)9-3-8-4/h1-2,6H,3H2 | InChI=1S/C5H5NO3/c6-4-1-2-5(7)9-3-8-4/h1-2,6H,3H2 | dsgdb9nsd_047280.xyz | [
{
"element": "N",
"x": 0.0055566366,
"y": 0.6087437048,
"z": 1.3467771577,
"mulliken_charge": -0.493176
},
{
"element": "C",
"x": 0.0887303552,
"y": 0.0550406504,
"z": 0.2079650523,
"mulliken_charge": 0.361816
},
{
"element": "O",
"x": 1.2729638622,
"y": -... |
gdb | 98,442 | 2.57403 | 1.26536 | 1.08281 | 2.4354 | 76.12 | -0.2315 | 0.0352 | 0.2667 | 1,234.5133 | 0.16989 | -440.309485 | -440.299611 | -440.298667 | -440.344796 | 35.226 | [
59.3567,
82.5727,
101.768,
136.0862,
204.0662,
231.6419,
259.1884,
295.7022,
331.9044,
358.7519,
491.7757,
530.6472,
638.2985,
739.6164,
772.4295,
793.1592,
860.397,
886.8761,
909.0105,
979.4167,
1002.971,
1013.042,
1067.3958,
1136.0833,
1153.3776,
1164.1216,
1180... | CNC(=O)C1(C)CCO1 | CNC(=O)[C@@]1(C)CCO1 | InChI=1S/C6H11NO2/c1-6(3-4-9-6)5(8)7-2/h3-4H2,1-2H3,(H,7,8) | InChI=1S/C6H11NO2/c1-6(3-4-9-6)5(8)7-2/h3-4H2,1-2H3,(H,7,8)/t6-/m1/s1 | dsgdb9nsd_098442.xyz | [
{
"element": "C",
"x": 0.1857398326,
"y": 1.4665447402,
"z": 0.0956188149,
"mulliken_charge": -0.332883
},
{
"element": "N",
"x": 0.4129056613,
"y": 0.0421493942,
"z": -0.0219373359,
"mulliken_charge": -0.305508
},
{
"element": "C",
"x": 0.3342219892,
"y":... |
gdb | 106,265 | 2.86758 | 1.27155 | 1.10053 | 3.3086 | 80.52 | -0.2386 | 0.0051 | 0.2437 | 1,217.6068 | 0.169331 | -403.109767 | -403.100415 | -403.099471 | -403.143829 | 34.75 | [
72.3901,
134.8452,
159.1055,
176.1116,
201.4873,
207.7719,
260.0843,
307.9134,
417.2676,
512.8068,
548.7249,
598.3764,
668.5059,
708.8781,
754.3879,
799.9062,
812.8006,
843.0262,
893.9867,
926.4805,
983.6643,
1017.0963,
1048.9666,
1080.8654,
1095.1298,
1120.5548,
... | CCC12CC(C)(N1)C2=O | CC[C@@]12C[C@@](C)(N1)C2=O | InChI=1S/C7H11NO/c1-3-7-4-6(2,8-7)5(7)9/h8H,3-4H2,1-2H3 | InChI=1S/C7H11NO/c1-3-7-4-6(2,8-7)5(7)9/h8H,3-4H2,1-2H3/t6-,7+/m1/s1 | dsgdb9nsd_106265.xyz | [
{
"element": "C",
"x": -0.0275476916,
"y": 1.5391818354,
"z": -0.0007341658,
"mulliken_charge": -0.383773
},
{
"element": "C",
"x": -0.031771853,
"y": 0.0066972168,
"z": 0.071480346,
"mulliken_charge": -0.32548
},
{
"element": "C",
"x": -1.4159514541,
"y":... |
gdb | 86,634 | 3.07323 | 1.17683 | 0.93479 | 3.5062 | 75.38 | -0.2607 | -0.0706 | 0.1901 | 1,270.292 | 0.146582 | -439.116311 | -439.107323 | -439.106379 | -439.150736 | 32.369 | [
42.2293,
90.7058,
173.3326,
206.9409,
233.6854,
251.5861,
274.6563,
378.7841,
399.5642,
490.7949,
507.867,
639.7558,
722.105,
740.4316,
761.5274,
895.8805,
911.728,
970.448,
1012.3584,
1028.3052,
1043.5895,
1076.236,
1106.955,
1158.7283,
1174.1671,
1273.9822,
1319... | CC1OC(C=O)=NC1C | C[C@H]1OC(=N[C@H]1C)C=O | InChI=1S/C6H9NO2/c1-4-5(2)9-6(3-8)7-4/h3-5H,1-2H3 | InChI=1S/C6H9NO2/c1-4-5(2)9-6(3-8)7-4/h3-5H,1-2H3/t4-,5+/m0/s1 | dsgdb9nsd_086634.xyz | [
{
"element": "C",
"x": -0.1739064752,
"y": 1.692700739,
"z": -0.0002734733,
"mulliken_charge": -0.407125
},
{
"element": "C",
"x": 0.1888863667,
"y": 0.2236243378,
"z": -0.1176366257,
"mulliken_charge": 0.094165
},
{
"element": "O",
"x": 1.368588046,
"y": ... |
gdb | 10,461 | 2.94281 | 1.6162 | 1.17679 | 2.7994 | 64.1 | -0.2538 | -0.0308 | 0.223 | 992.8123 | 0.103312 | -382.484812 | -382.476555 | -382.475611 | -382.518325 | 28.959 | [
56.1851,
74.1873,
141.7311,
195.0136,
241.4111,
332.5938,
410.7558,
462.451,
550.2418,
573.3244,
638.0156,
673.1845,
692.7846,
777.0922,
846.0432,
924.6013,
957.3296,
1031.1345,
1065.5037,
1133.5527,
1166.7399,
1189.4601,
1265.5884,
1297.688,
1374.5797,
1424.9365,
... | O=CCC1(CO1)C#C | O=CC[C@]1(CO1)C#C | InChI=1S/C6H6O2/c1-2-6(3-4-7)5-8-6/h1,4H,3,5H2 | InChI=1S/C6H6O2/c1-2-6(3-4-7)5-8-6/h1,4H,3,5H2/t6-/m0/s1 | dsgdb9nsd_010461.xyz | [
{
"element": "O",
"x": -0.4481607097,
"y": 0.3360390529,
"z": 0.4647762927,
"mulliken_charge": -0.238178
},
{
"element": "C",
"x": 0.264698889,
"y": 0.8750099399,
"z": -0.3396864186,
"mulliken_charge": 0.167226
},
{
"element": "C",
"x": 1.1955740239,
"y": ... |
gdb | 119,697 | 4.42418 | 0.91338 | 0.89851 | 0.9813 | 74.57 | -0.2264 | 0.0772 | 0.3036 | 1,346.2978 | 0.15887 | -422.947201 | -422.93894 | -422.937996 | -422.980626 | 31.411 | [
78.4999,
90.883,
116.7657,
260.3748,
292.3412,
339.0377,
343.6451,
455.8362,
533.7473,
687.8864,
747.8278,
773.9433,
800.759,
808.4453,
827.3563,
907.9473,
918.9094,
945.9119,
968.312,
990.3375,
1015.1349,
1040.547,
1043.1868,
1070.0668,
1084.0041,
1143.1838,
1156... | OCCC12CC3OC1C23 | OCC[C@@]12C[C@H]3O[C@@H]1[C@@H]23 | InChI=1S/C7H10O2/c8-2-1-7-3-4-5(7)6(7)9-4/h4-6,8H,1-3H2 | InChI=1S/C7H10O2/c8-2-1-7-3-4-5(7)6(7)9-4/h4-6,8H,1-3H2/t4-,5+,6-,7+/m1/s1 | dsgdb9nsd_119697.xyz | [
{
"element": "O",
"x": -0.162694701,
"y": 1.452845907,
"z": 0.0938836261,
"mulliken_charge": -0.419738
},
{
"element": "C",
"x": -0.0173204,
"y": 0.0440631661,
"z": 0.1843492753,
"mulliken_charge": -0.066631
},
{
"element": "C",
"x": -1.3607287746,
"y": -0... |
gdb | 72,988 | 2.74912 | 1.55966 | 1.22041 | 2.0233 | 71.56 | -0.2272 | 0.0215 | 0.2487 | 1,027.9953 | 0.122315 | -437.785195 | -437.776753 | -437.775808 | -437.81764 | 33.038 | [
121.444,
139.552,
237.6115,
258.6242,
296.3748,
309.3277,
368.2919,
452.472,
473.654,
507.4278,
545.4664,
583.9982,
593.6712,
686.9575,
695.4691,
705.6018,
783.3432,
805.2795,
922.4085,
976.645,
989.7196,
993.0637,
1022.1383,
1065.2837,
1131.4637,
1163.8396,
1205.... | OC12CNC1C2(O)C#C | O[C@]12CN[C@H]1[C@]2(O)C#C | InChI=1S/C6H7NO2/c1-2-5(8)4-6(5,9)3-7-4/h1,4,7-9H,3H2 | InChI=1S/C6H7NO2/c1-2-5(8)4-6(5,9)3-7-4/h1,4,7-9H,3H2/t4-,5+,6+/m0/s1 | dsgdb9nsd_072988.xyz | [
{
"element": "O",
"x": 0.1027196045,
"y": 1.4398038231,
"z": 0.021923374,
"mulliken_charge": -0.453354
},
{
"element": "C",
"x": -0.0206444556,
"y": 0.0744748441,
"z": 0.0142623595,
"mulliken_charge": 0.323899
},
{
"element": "C",
"x": 0.6564737336,
"y": -... |
gdb | 100,412 | 3.5011 | 0.89838 | 0.77533 | 2.9696 | 74.71 | -0.232 | 0.041 | 0.273 | 1,481.3463 | 0.158689 | -456.322502 | -456.31281 | -456.311866 | -456.358481 | 34.138 | [
29.2152,
77.8643,
111.0101,
148.1283,
162.3503,
206.7089,
266.1793,
364.7875,
389.1059,
461.6246,
511.7915,
522.0886,
596.1127,
733.9968,
765.9428,
871.3035,
881.5511,
910.0737,
997.9241,
1023.0195,
1032.8122,
1067.7105,
1129.2498,
1141.4996,
1157.9032,
1175.6041,
... | COC(N)=NC1COC1 | COC(=NC1COC1)N | InChI=1S/C5H10N2O2/c1-8-5(6)7-4-2-9-3-4/h4H,2-3H2,1H3,(H2,6,7) | InChI=1S/C5H10N2O2/c1-8-5(6)7-4-2-9-3-4/h4H,2-3H2,1H3,(H2,6,7) | dsgdb9nsd_100412.xyz | [
{
"element": "C",
"x": -0.3052535024,
"y": 1.1112780988,
"z": 0.0777604447,
"mulliken_charge": -0.224169
},
{
"element": "O",
"x": 0.1086626873,
"y": -0.2447351495,
"z": -0.0852667902,
"mulliken_charge": -0.25488
},
{
"element": "C",
"x": 0.718481251,
"y":... |
gdb | 80,497 | 2.21521 | 1.4423 | 1.24707 | 1.8275 | 83.66 | -0.2313 | 0.0348 | 0.2661 | 1,132.8188 | 0.157495 | -385.828263 | -385.819139 | -385.818194 | -385.86146 | 35.248 | [
120.8807,
140.8856,
182.8657,
213.2628,
234.028,
262.9807,
293.7896,
368.1302,
426.9476,
497.7043,
527.1894,
548.8336,
571.7208,
641.4397,
650.3262,
710.803,
791.356,
845.3002,
868.9559,
900.306,
965.2191,
1000.1854,
1031.5643,
1078.2044,
1109.3656,
1124.6022,
113... | CC1CC2C(O)C12C#C | C[C@H]1C[C@H]2[C@@H](O)[C@@]12C#C | InChI=1S/C8H10O/c1-3-8-5(2)4-6(8)7(8)9/h1,5-7,9H,4H2,2H3 | InChI=1S/C8H10O/c1-3-8-5(2)4-6(8)7(8)9/h1,5-7,9H,4H2,2H3/t5-,6-,7+,8-/m0/s1 | dsgdb9nsd_080497.xyz | [
{
"element": "C",
"x": -0.2541170389,
"y": 1.5583213414,
"z": 0.0195960221,
"mulliken_charge": -0.421253
},
{
"element": "C",
"x": 0.0496727742,
"y": 0.0662793901,
"z": -0.0107634936,
"mulliken_charge": -0.023954
},
{
"element": "C",
"x": 1.1934077155,
"y"... |
gdb | 12,286 | 3.7042 | 1.34933 | 1.12875 | 1.0006 | 78.75 | -0.2419 | 0.0803 | 0.3222 | 1,161.7528 | 0.198923 | -350.193001 | -350.183566 | -350.182622 | -350.226862 | 34.717 | [
77.7969,
104.0381,
169.6188,
200.8081,
213.429,
222.9049,
242.7613,
319.4981,
339.0905,
430.1746,
477.1817,
511.0533,
649.3059,
755.6522,
808.9283,
886.9092,
905.5169,
940.3583,
996.0236,
1007.9341,
1034.248,
1048.1085,
1114.2076,
1135.6313,
1158.8822,
1176.406,
1... | COC1CC(C)C1C | CO[C@H]1C[C@@H](C)[C@H]1C | InChI=1S/C7H14O/c1-5-4-7(8-3)6(5)2/h5-7H,4H2,1-3H3 | InChI=1S/C7H14O/c1-5-4-7(8-3)6(5)2/h5-7H,4H2,1-3H3/t5-,6-,7+/m1/s1 | dsgdb9nsd_012286.xyz | [
{
"element": "C",
"x": -0.7199523034,
"y": 1.767155274,
"z": 0.0826587522,
"mulliken_charge": -0.237413
},
{
"element": "O",
"x": -0.535625685,
"y": 0.5260813355,
"z": 0.7226509088,
"mulliken_charge": -0.240703
},
{
"element": "C",
"x": -1.2326136013,
"y":... |
gdb | 53,180 | 3.15748 | 1.13397 | 1.0467 | 1.875 | 85.83 | -0.2107 | 0.0098 | 0.2204 | 1,243.993 | 0.147615 | -364.766432 | -364.757896 | -364.756952 | -364.80099 | 31.311 | [
25.3058,
87.2539,
102.7143,
225.8018,
252.7017,
328.6838,
386.7902,
436.3742,
533.8337,
584.1889,
710.5412,
717.4273,
757.2837,
773.2867,
838.3969,
865.8114,
921.7024,
952.2436,
961.6792,
1018.0684,
1028.5299,
1051.2953,
1053.0041,
1078.3299,
1098.0621,
1125.1701,
... | CC#CC1C2C=CCN12 | CC#C[C@H]1[C@H]2C=CCN12 | InChI=1S/C8H9N/c1-2-4-7-8-5-3-6-9(7)8/h3,5,7-8H,6H2,1H3 | InChI=1S/C8H9N/c1-2-4-7-8-5-3-6-9(7)8/h3,5,7-8H,6H2,1H3/t7-,8+,9?/m0/s1 | dsgdb9nsd_053180.xyz | [
{
"element": "C",
"x": 0.1137255496,
"y": 1.5466308522,
"z": -0.0779206593,
"mulliken_charge": -0.499966
},
{
"element": "C",
"x": 0.0616325856,
"y": 0.0933799295,
"z": -0.0194237478,
"mulliken_charge": 0.048109
},
{
"element": "C",
"x": 0.0285437196,
"y":... |
gdb | 61,892 | 4.71209 | 0.66125 | 0.63938 | 4.3845 | 77.77 | -0.2415 | -0.0155 | 0.226 | 1,765.3594 | 0.168796 | -440.257266 | -440.24742 | -440.246476 | -440.293511 | 34.886 | [
46.4259,
58.3874,
93.4443,
113.3844,
130.5533,
240.6299,
298.0252,
353.3385,
408.7096,
441.3502,
501.9808,
511.6732,
566.579,
767.4913,
814.1229,
846.788,
878.4589,
908.4316,
953.9486,
1006.4168,
1032.3036,
1043.5131,
1061.0493,
1115.185,
1120.52,
1126.9275,
1143.... | OC(CC=O)CN1CC1 | O[C@@H](CC=O)CN1CC1 | InChI=1S/C6H11NO2/c8-4-1-6(9)5-7-2-3-7/h4,6,9H,1-3,5H2 | InChI=1S/C6H11NO2/c8-4-1-6(9)5-7-2-3-7/h4,6,9H,1-3,5H2/t6-/m0/s1 | dsgdb9nsd_061892.xyz | [
{
"element": "O",
"x": -0.2157354604,
"y": 1.3573573555,
"z": 0.1438072387,
"mulliken_charge": -0.444007
},
{
"element": "C",
"x": 0.1372418415,
"y": -0.0095929719,
"z": 0.032247763,
"mulliken_charge": 0.123229
},
{
"element": "C",
"x": 0.8860889581,
"y": ... |
gdb | 122,642 | 3.53489 | 0.71177 | 0.63859 | 1.8509 | 83.37 | -0.2469 | 0.0738 | 0.3207 | 1,827.7081 | 0.204273 | -425.400362 | -425.389893 | -425.388949 | -425.436659 | 37.535 | [
64.1338,
77.7438,
104.232,
126.557,
141.4928,
213.0581,
226.8246,
235.8057,
299.2028,
388.0435,
426.7621,
443.8408,
561.213,
656.5772,
759.1294,
789.3743,
868.3283,
898.6675,
930.1914,
956.0244,
968.4839,
1000.6654,
1052.2336,
1072.072,
1105.5168,
1143.6168,
1161.... | COCCC1CCC1O | COCC[C@H]1CC[C@H]1O | InChI=1S/C7H14O2/c1-9-5-4-6-2-3-7(6)8/h6-8H,2-5H2,1H3 | InChI=1S/C7H14O2/c1-9-5-4-6-2-3-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m1/s1 | dsgdb9nsd_122642.xyz | [
{
"element": "C",
"x": 0.0968163809,
"y": 1.2673977501,
"z": -0.1821283056,
"mulliken_charge": -0.225638
},
{
"element": "O",
"x": 0.0301778252,
"y": -0.1353701883,
"z": -0.2278337511,
"mulliken_charge": -0.229417
},
{
"element": "C",
"x": -1.2690735317,
"... |
gdb | 105,670 | 1.80808 | 1.45147 | 1.20782 | 1.6976 | 78.66 | -0.2449 | -0.025 | 0.2199 | 1,209.0577 | 0.1804 | -424.226736 | -424.216755 | -424.215811 | -424.261874 | 36.519 | [
54.9343,
97.9537,
111.8904,
176.1079,
184.8443,
235.3482,
286.1661,
322.6273,
331.8855,
347.6407,
416.9825,
516.4448,
563.4389,
669.7318,
721.8647,
777.9785,
805.7901,
872.5388,
933.3009,
952.3268,
983.568,
993.568,
1022.6783,
1045.1041,
1074.949,
1129.5371,
1155.... | CCC1(CCC1O)C=O | CC[C@]1(CC[C@H]1O)C=O | InChI=1S/C7H12O2/c1-2-7(5-8)4-3-6(7)9/h5-6,9H,2-4H2,1H3 | InChI=1S/C7H12O2/c1-2-7(5-8)4-3-6(7)9/h5-6,9H,2-4H2,1H3/t6-,7+/m1/s1 | dsgdb9nsd_105670.xyz | [
{
"element": "C",
"x": 0.1324024295,
"y": 1.5961037801,
"z": 0.3384093896,
"mulliken_charge": -0.405301
},
{
"element": "C",
"x": -0.0104146098,
"y": 0.0920676781,
"z": 0.0752725313,
"mulliken_charge": -0.216321
},
{
"element": "C",
"x": 0.6656999272,
"y":... |
gdb | 57,855 | 2.33117 | 1.2169 | 0.93854 | 3.4762 | 72.87 | -0.2808 | -0.0552 | 0.2256 | 1,289.0955 | 0.14458 | -439.118356 | -439.10811 | -439.107166 | -439.154229 | 35.981 | [
41.5046,
62.8644,
133.4721,
184.9777,
211.8021,
212.7776,
237.1938,
279.0584,
327.92,
365.292,
389.1704,
437.9269,
461.9549,
562.6943,
678.1865,
693.0696,
811.5279,
856.2827,
926.8112,
995.9527,
1026.2959,
1054.3381,
1090.7821,
1120.638,
1123.3762,
1189.4436,
1275... | CC(O)C(=O)C(C)C#N | C[C@@H](O)C(=O)[C@@H](C)C#N | InChI=1S/C6H9NO2/c1-4(3-7)6(9)5(2)8/h4-5,8H,1-2H3 | InChI=1S/C6H9NO2/c1-4(3-7)6(9)5(2)8/h4-5,8H,1-2H3/t4-,5+/m0/s1 | dsgdb9nsd_057855.xyz | [
{
"element": "C",
"x": -0.4594641051,
"y": 1.6466343392,
"z": 0.182040011,
"mulliken_charge": -0.406215
},
{
"element": "C",
"x": 0.0558121751,
"y": 0.1988060199,
"z": 0.1641123599,
"mulliken_charge": 0.054184
},
{
"element": "O",
"x": 0.7371922459,
"y": -... |
gdb | 50,408 | 2.12372 | 1.73073 | 1.11108 | 2.7312 | 82.06 | -0.2282 | -0.0181 | 0.2101 | 1,125.5881 | 0.159037 | -385.89815 | -385.889785 | -385.88884 | -385.932 | 31.608 | [
43.3696,
62.8878,
198.9486,
241.6205,
269.4458,
338.2023,
381.8507,
435.9648,
522.6586,
534.2952,
744.3861,
766.5263,
781.9941,
824.0168,
872.3037,
900.407,
929.8937,
940.0593,
946.036,
969.671,
983.3955,
1003.0634,
1062.8406,
1070.0188,
1084.1707,
1096.442,
1124.... | O=CC1CC=CC11CC1 | O=C[C@H]1CC=CC21CC2 | InChI=1S/C8H10O/c9-6-7-2-1-3-8(7)4-5-8/h1,3,6-7H,2,4-5H2 | InChI=1S/C8H10O/c9-6-7-2-1-3-8(7)4-5-8/h1,3,6-7H,2,4-5H2/t7-/m1/s1 | dsgdb9nsd_050408.xyz | [
{
"element": "O",
"x": 0.0937728795,
"y": -0.0773870692,
"z": 0.1775614637,
"mulliken_charge": -0.264975
},
{
"element": "C",
"x": 0.0665902786,
"y": 1.1227474378,
"z": 0.0807978663,
"mulliken_charge": 0.169946
},
{
"element": "C",
"x": 1.2836264565,
"y": ... |
gdb | 91,945 | 2.22322 | 1.69509 | 1.31175 | 0.2371 | 88.53 | -0.2416 | 0.0809 | 0.3225 | 1,118.0238 | 0.207436 | -351.145288 | -351.136893 | -351.135949 | -351.177772 | 34.357 | [
90.5831,
181.6238,
209.1361,
253.8924,
283.3834,
319.4898,
364.8557,
401.7036,
487.1913,
537.7257,
666.3314,
716.6964,
756.7687,
791.0838,
821.3256,
868.3832,
876.1842,
897.8889,
912.6922,
935.3869,
957.1409,
990.6109,
1007.1001,
1026.1138,
1049.2382,
1058.2358,
1... | CC1CC2CC2C11CC1 | C[C@H]1C[C@H]2C[C@H]2C21CC2 | InChI=1S/C9H14/c1-6-4-7-5-8(7)9(6)2-3-9/h6-8H,2-5H2,1H3 | InChI=1S/C9H14/c1-6-4-7-5-8(7)9(6)2-3-9/h6-8H,2-5H2,1H3/t6-,7-,8+/m0/s1 | dsgdb9nsd_091945.xyz | [
{
"element": "C",
"x": -0.4299685538,
"y": 1.4612943969,
"z": 0.0709204094,
"mulliken_charge": -0.395257
},
{
"element": "C",
"x": 0.0032787706,
"y": -0.0102730959,
"z": -0.0132514482,
"mulliken_charge": -0.088005
},
{
"element": "C",
"x": 0.8356789399,
"y... |
gdb | 131,463 | 4.84228 | 1.26484 | 1.15799 | 2.1585 | 71.71 | -0.2356 | 0.0028 | 0.2385 | 1,035.9207 | 0.114563 | -416.74561 | -416.738888 | -416.737944 | -416.77666 | 26.514 | [
121.2858,
240.1718,
287.5913,
305.6378,
335.8315,
486.6849,
512.263,
657.2135,
714.8459,
774.936,
798.4851,
825.8475,
832.9938,
876.8755,
891.9409,
907.2393,
967.6239,
1015.9081,
1038.0152,
1075.5784,
1098.7266,
1123.285,
1163.9518,
1185.7093,
1208.7132,
1261.072,
... | OC1C2C1C1=CC=NN21 | O[C@H]1[C@H]2[C@@H]1c1ccnn21 | InChI=1S/C6H6N2O/c9-6-4-3-1-2-7-8(3)5(4)6/h1-2,4-6,9H | InChI=1S/C6H6N2O/c9-6-4-3-1-2-7-8(3)5(4)6/h1-2,4-6,9H/t4-,5+,6+/m0/s1 | dsgdb9nsd_131463.xyz | [
{
"element": "O",
"x": 0.0365606506,
"y": 1.1773874276,
"z": -0.2504822247,
"mulliken_charge": -0.419856
},
{
"element": "C",
"x": -0.0643395641,
"y": -0.1894435253,
"z": -0.0304326847,
"mulliken_charge": 0.098308
},
{
"element": "C",
"x": -0.5064992754,
"... |
gdb | 46,852 | 2.29277 | 1.85307 | 1.28182 | 4.7913 | 73.73 | -0.2327 | -0.0476 | 0.1851 | 1,008.9649 | 0.138141 | -418.001808 | -417.99407 | -417.993126 | -418.034542 | 29.384 | [
56.7353,
113.4792,
180.0239,
303.6873,
337.6637,
377.8028,
451.5555,
469.4617,
567.0977,
674.3248,
747.085,
766.8818,
781.7296,
825.6596,
863.5233,
909.566,
921.8441,
946.9296,
976.1461,
998.0552,
1062.8438,
1077.0358,
1106.6704,
1125.6731,
1145.5135,
1205.3672,
1... | N=C1NCC2CC2C1=O | [NH][C]1NC[C@H]2C[C@H]2C1=O | InChI=1S/C6H8N2O/c7-6-5(9)4-1-3(4)2-8-6/h3-4H,1-2H2,(H2,7,8) | InChI=1S/C6H8N2O/c7-6-5(9)4-1-3(4)2-8-6/h3-4H,1-2H2,(H2,7,8)/t3-,4-/m1/s1 | dsgdb9nsd_046852.xyz | [
{
"element": "N",
"x": -0.1091881286,
"y": 1.2764542373,
"z": 0.2956532784,
"mulliken_charge": -0.436551
},
{
"element": "C",
"x": -0.005466154,
"y": 0.0356623174,
"z": 0.0865018682,
"mulliken_charge": 0.189453
},
{
"element": "N",
"x": 1.2482787289,
"y": ... |
gdb | 105,830 | 2.39045 | 1.47886 | 1.17327 | 2.5136 | 73.47 | -0.2609 | 0.0122 | 0.2731 | 1,120.1764 | 0.146827 | -439.053908 | -439.045077 | -439.044133 | -439.087566 | 32.766 | [
76.0057,
132.577,
143.3735,
172.3389,
222.2159,
254.0529,
331.7428,
438.5639,
451.8791,
482.488,
594.8242,
646.4459,
699.7707,
758.3919,
789.0119,
864.1997,
901.078,
915.41,
938.0091,
971.252,
1003.6646,
1033.3577,
1069.0992,
1077.5797,
1116.2004,
1116.5946,
1188.... | CC1C2OC(=N)C12CO | C[C@H]1[C@H]2O[C]([NH])[C@@]12CO | InChI=1S/C6H9NO2/c1-3-4-6(3,2-8)5(7)9-4/h3-4,7-8H,2H2,1H3 | InChI=1S/C6H9NO2/c1-3-4-6(3,2-8)5(7)9-4/h3-4,7-8H,2H2,1H3/t3-,4+,6-/m0/s1 | dsgdb9nsd_105830.xyz | [
{
"element": "C",
"x": 0.0100473972,
"y": 1.5542004348,
"z": -0.0329796874,
"mulliken_charge": -0.424101
},
{
"element": "C",
"x": 0.104285257,
"y": 0.0471159315,
"z": 0.0463299236,
"mulliken_charge": -0.091268
},
{
"element": "C",
"x": 1.3653584846,
"y": ... |
gdb | 38,374 | 2.09851 | 2.0851 | 1.32401 | 2.0235 | 77.22 | -0.2464 | 0.0768 | 0.3232 | 1,032.6438 | 0.185574 | -424.206473 | -424.198963 | -424.198018 | -424.238031 | 30.849 | [
146.4241,
202.0021,
253.5153,
314.4121,
341.6651,
362.0436,
411.7864,
474.8764,
543.5525,
598.106,
709.918,
759.0014,
784.2268,
822.9327,
848.1407,
911.9511,
938.9068,
959.6407,
977.1172,
1012.2229,
1053.1012,
1072.8665,
1079.6631,
1104.8397,
1121.5719,
1165.3299,
... | C1C2CC1OCOCC2 | C1[C@H]2C[C@@H]1OCOCC2 | InChI=1S/C7H12O2/c1-2-8-5-9-7-3-6(1)4-7/h6-7H,1-5H2 | InChI=1S/C7H12O2/c1-2-8-5-9-7-3-6(1)4-7/h6-7H,1-5H2/t6-,7+ | dsgdb9nsd_038374.xyz | [
{
"element": "C",
"x": -0.0263435727,
"y": 1.6157126279,
"z": 0.2572894521,
"mulliken_charge": -0.238185
},
{
"element": "C",
"x": 1.516674545,
"y": 1.636480282,
"z": 0.0328411815,
"mulliken_charge": 0.013233
},
{
"element": "C",
"x": 1.5153340298,
"y": 0.... |
gdb | 48,188 | 1.63703 | 1.51752 | 1.36738 | 2.0529 | 76.97 | -0.2617 | -0.0454 | 0.2163 | 1,089.7044 | 0.082844 | -382.168481 | -382.158792 | -382.157848 | -382.203081 | 34.433 | [
69.9183,
114.6974,
125.7833,
133.6869,
160.087,
215.745,
326.0931,
367.0278,
443.2379,
483.2372,
540.4901,
544.6248,
571.282,
648.2388,
649.9088,
651.7124,
660.6004,
667.1048,
667.3523,
725.1671,
948.0609,
957.4802,
1111.3506,
1145.8115,
1394.5676,
1860.0711,
2237... | O=CC(C#C)(C#C)C#C | O=CC(C#C)(C#C)C#C | InChI=1S/C8H4O/c1-4-8(5-2,6-3)7-9/h1-3,7H | InChI=1S/C8H4O/c1-4-8(5-2,6-3)7-9/h1-3,7H | dsgdb9nsd_048188.xyz | [
{
"element": "O",
"x": -0.1297019482,
"y": 0.0539228949,
"z": 0.0028830811,
"mulliken_charge": -0.218351
},
{
"element": "C",
"x": 0.0012014071,
"y": 1.2376983377,
"z": 0.0081037583,
"mulliken_charge": 0.16926
},
{
"element": "C",
"x": 1.3975246807,
"y": 1... |
gdb | 11,911 | 4.19285 | 1.39983 | 1.20385 | 0.2273 | 81.97 | -0.2583 | 0.0874 | 0.3457 | 1,104.2852 | 0.201547 | -313.080842 | -313.072666 | -313.071722 | -313.114165 | 32.025 | [
19.4061,
162.9849,
233.3981,
240.6929,
302.1743,
359.3155,
401.081,
417.4335,
465.6588,
548.9663,
729.143,
778.8658,
816.6844,
845.8764,
865.5065,
904.4914,
921.0755,
951.6171,
958.633,
976.4961,
980.8699,
1006.456,
1052.2989,
1076.5229,
1083.2215,
1109.2543,
1147... | CC1CCC2(CC2)C1 | C[C@H]1CCC2(CC2)C1 | InChI=1S/C8H14/c1-7-2-3-8(6-7)4-5-8/h7H,2-6H2,1H3 | InChI=1S/C8H14/c1-7-2-3-8(6-7)4-5-8/h7H,2-6H2,1H3/t7-/m0/s1 | dsgdb9nsd_011911.xyz | [
{
"element": "C",
"x": -0.2546596834,
"y": 1.4905742739,
"z": 0.0028138517,
"mulliken_charge": -0.406378
},
{
"element": "C",
"x": 0.0872717922,
"y": 0.0033866058,
"z": 0.0387865151,
"mulliken_charge": 0.052343
},
{
"element": "C",
"x": 0.8653648014,
"y": ... |
gdb | 80,941 | 2.60004 | 1.34256 | 1.22122 | 1.2984 | 74.83 | -0.2537 | 0.031 | 0.2847 | 1,101.2366 | 0.133435 | -421.729243 | -421.720753 | -421.719809 | -421.761989 | 32.935 | [
122.2817,
134.2557,
184.0498,
205.1189,
281.237,
318.4319,
391.2499,
416.6833,
522.4612,
549.3713,
586.6657,
637.6761,
645.2181,
653.0741,
692.7102,
746.4426,
816.4821,
860.1218,
890.6724,
916.3756,
953.9706,
1041.7849,
1068.4997,
1098.585,
1147.2518,
1166.2079,
1... | CC12OC(C1O)C2C#C | C[C@@]12O[C@@H]([C@H]1O)[C@H]2C#C | InChI=1S/C7H8O2/c1-3-4-5-6(8)7(4,2)9-5/h1,4-6,8H,2H3 | InChI=1S/C7H8O2/c1-3-4-5-6(8)7(4,2)9-5/h1,4-6,8H,2H3/t4-,5-,6-,7+/m1/s1 | dsgdb9nsd_080941.xyz | [
{
"element": "C",
"x": 0.0784080559,
"y": 1.4227682522,
"z": -0.0401466047,
"mulliken_charge": -0.521583
},
{
"element": "C",
"x": 0.0179003058,
"y": -0.0621623154,
"z": 0.0993637808,
"mulliken_charge": 0.351504
},
{
"element": "O",
"x": 0.6245416121,
"y":... |
gdb | 33,542 | 2.53499 | 1.45534 | 1.15659 | 3.3921 | 72.5 | -0.2583 | 0.013 | 0.2713 | 1,103.157 | 0.136355 | -417.966488 | -417.958135 | -417.957191 | -417.999906 | 30.583 | [
68.2529,
122.8871,
144.6598,
193.2589,
206.7926,
312.5752,
376.5034,
454.6105,
518.4109,
589.213,
653.6516,
703.7447,
772.6213,
864.2768,
883.1145,
931.3909,
935.8515,
966.0393,
1012.2273,
1039.5531,
1057.7862,
1101.8613,
1116.2233,
1162.8516,
1167.324,
1174.3501,
... | N#CC1(CCN1)C1CO1 | N#C[C@]1(CCN1)[C@H]1CO1 | InChI=1S/C6H8N2O/c7-4-6(1-2-8-6)5-3-9-5/h5,8H,1-3H2 | InChI=1S/C6H8N2O/c7-4-6(1-2-8-6)5-3-9-5/h5,8H,1-3H2/t5-,6-/m1/s1 | dsgdb9nsd_033542.xyz | [
{
"element": "N",
"x": -0.0400966936,
"y": -1.2141275117,
"z": 0.0860519104,
"mulliken_charge": -0.354519
},
{
"element": "C",
"x": -0.0726383102,
"y": -0.0590910538,
"z": 0.0395250036,
"mulliken_charge": 0.252711
},
{
"element": "C",
"x": -0.0309321529,
"... |
gdb | 26,732 | 3.2798 | 1.29254 | 0.93376 | 3.5996 | 76.39 | -0.2007 | -0.0442 | 0.1565 | 1,191.3013 | 0.125098 | -434.127088 | -434.118441 | -434.117497 | -434.160352 | 31.248 | [
106.1995,
132.3673,
179.875,
202.4213,
228.8263,
266.021,
283.2207,
334.7123,
404.8751,
532.4263,
620.6716,
645.5859,
677.4501,
750.7729,
789.3103,
837.0526,
850.8094,
957.2475,
1034.9893,
1040.0226,
1064.3218,
1156.087,
1228.5893,
1245.8135,
1305.5643,
1405.1536,
... | CC1=C(N)N=CN1C=O | Cc1c(N)ncn1C=O | InChI=1S/C5H7N3O/c1-4-5(6)7-2-8(4)3-9/h2-3H,6H2,1H3 | InChI=1S/C5H7N3O/c1-4-5(6)7-2-8(4)3-9/h2-3H,6H2,1H3 | dsgdb9nsd_026732.xyz | [
{
"element": "C",
"x": -0.0539856685,
"y": 1.5499163249,
"z": 0.094113026,
"mulliken_charge": -0.513547
},
{
"element": "C",
"x": -0.0208876409,
"y": 0.0648895412,
"z": -0.0220481719,
"mulliken_charge": 0.234318
},
{
"element": "C",
"x": -0.0483379944,
"y"... |
gdb | 126,825 | 2.43471 | 1.46312 | 0.98107 | 2.613 | 74.4 | -0.2308 | 0.0292 | 0.2599 | 1,227.8171 | 0.148823 | -435.293838 | -435.284805 | -435.283861 | -435.328787 | 31.478 | [
35.7345,
91.2744,
130.8892,
153.1831,
188.6073,
242.3389,
305.9429,
324.118,
406.0579,
552.4517,
638.8789,
680.9876,
745.7866,
770.9036,
795.0584,
898.3134,
974.6647,
986.1158,
1034.1296,
1078.7096,
1107.2121,
1183.1657,
1200.382,
1210.6933,
1239.0158,
1275.3213,
... | CCN1N=CN=C1OC | CCn1ncnc1OC | InChI=1S/C5H9N3O/c1-3-8-5(9-2)6-4-7-8/h4H,3H2,1-2H3 | InChI=1S/C5H9N3O/c1-3-8-5(9-2)6-4-7-8/h4H,3H2,1-2H3 | dsgdb9nsd_126825.xyz | [
{
"element": "C",
"x": 0.1068886108,
"y": 1.5703290244,
"z": -0.0920820734,
"mulliken_charge": -0.376347
},
{
"element": "C",
"x": -0.0848085677,
"y": 0.0679228838,
"z": 0.1150161419,
"mulliken_charge": -0.153633
},
{
"element": "N",
"x": 0.62737092,
"y": ... |
gdb | 3,790 | 7.8097 | 2.09956 | 1.67929 | 1.5466 | 55.52 | -0.2031 | 0.022 | 0.2251 | 712.6786 | 0.10476 | -336.838171 | -336.831746 | -336.830802 | -336.868507 | 22.784 | [
117.3168,
143.0326,
212.8455,
343.1269,
454.4498,
458.8765,
538.7951,
659.6655,
750.5401,
778.7827,
854.0384,
983.5507,
994.8255,
1085.4623,
1109.6132,
1155.9788,
1159.4155,
1203.1449,
1290.3441,
1333.2829,
1447.8427,
1458.8769,
1479.8815,
1483.6635,
1515.3473,
1568... | CNC1=NNC=N1 | CNc1n[nH]cn1 | InChI=1S/C3H6N4/c1-4-3-5-2-6-7-3/h2H,1H3,(H2,4,5,6,7) | InChI=1S/C3H6N4/c1-4-3-5-2-6-7-3/h2H,1H3,(H2,4,5,6,7) | dsgdb9nsd_003790.xyz | [
{
"element": "C",
"x": -0.0472677546,
"y": 1.4141597957,
"z": -0.0704776136,
"mulliken_charge": -0.31619
},
{
"element": "N",
"x": -0.0474133152,
"y": -0.0157413897,
"z": 0.1760757519,
"mulliken_charge": -0.365484
},
{
"element": "C",
"x": -1.2212206192,
"... |
gdb | 129,606 | 3.32593 | 1.28185 | 0.96694 | 4.7539 | 72.8 | -0.216 | 0.0118 | 0.2278 | 1,154.0347 | 0.113133 | -412.95121 | -412.942809 | -412.941865 | -412.984479 | 31.157 | [
51.1324,
125.5323,
230.3135,
254.621,
263.7348,
323.7864,
335.2248,
425.1676,
460.5434,
507.9755,
618.3333,
646.6087,
673.6323,
709.8173,
727.9017,
759.6432,
787.9534,
942.8858,
960.2446,
1009.6514,
1035.5021,
1106.4924,
1194.0894,
1258.0585,
1279.5008,
1308.7238,
... | NC1=C(CC#C)N=NN1 | Nc1c(CC#C)nn[nH]1 | InChI=1S/C5H6N4/c1-2-3-4-5(6)8-9-7-4/h1H,3H2,(H3,6,7,8,9) | InChI=1S/C5H6N4/c1-2-3-4-5(6)8-9-7-4/h1H,3H2,(H3,6,7,8,9) | dsgdb9nsd_129606.xyz | [
{
"element": "N",
"x": -0.1375158927,
"y": 1.2932531966,
"z": -0.5278226191,
"mulliken_charge": -0.609419
},
{
"element": "C",
"x": -0.0891957658,
"y": -0.0474108967,
"z": -0.175040872,
"mulliken_charge": 0.276255
},
{
"element": "C",
"x": -1.0720803974,
"... |
gdb | 10,311 | 2.45499 | 1.76642 | 1.09148 | 0.6394 | 70.56 | -0.2623 | 0.0387 | 0.301 | 1,098.9195 | 0.149473 | -384.88907 | -384.87909 | -384.878146 | -384.923753 | 35.185 | [
62.4379,
102.9538,
139.5484,
181.9337,
201.5394,
207.2118,
226.7302,
262.338,
333.1655,
382.56,
438.6445,
463.5762,
534.1869,
598.0796,
628.1158,
664.293,
867.5669,
909.3011,
981.7807,
1017.6319,
1081.7881,
1113.6518,
1134.6829,
1155.0739,
1184.5654,
1208.0157,
12... | COC(C#C)C(C)O | CO[C@@H](C#C)[C@@H](C)O | InChI=1S/C6H10O2/c1-4-6(8-3)5(2)7/h1,5-7H,2-3H3 | InChI=1S/C6H10O2/c1-4-6(8-3)5(2)7/h1,5-7H,2-3H3/t5-,6+/m1/s1 | dsgdb9nsd_010311.xyz | [
{
"element": "C",
"x": 0.2400271063,
"y": 0.5991244351,
"z": -1.2739024845,
"mulliken_charge": -0.238503
},
{
"element": "O",
"x": -0.1559329381,
"y": 0.235089071,
"z": 0.0326502435,
"mulliken_charge": -0.239259
},
{
"element": "C",
"x": -1.3853994703,
"y"... |
gdb | 114,348 | 3.14101 | 1.04303 | 1.02639 | 0.673 | 77.59 | -0.2467 | 0.0718 | 0.3185 | 1,281.3326 | 0.183552 | -424.212525 | -424.203631 | -424.202687 | -424.24644 | 34.203 | [
45.5931,
118.07,
193.2429,
235.4292,
254.6294,
278.9088,
297.0954,
398.5614,
415.5961,
503.0077,
591.7821,
598.4255,
703.0732,
768.3435,
780.9764,
833.7004,
891.9868,
910.9627,
928.4614,
1014.7102,
1018.6266,
1033.6726,
1051.2547,
1067.2455,
1090.3099,
1103.2382,
... | OCC1CC2C(O)C2C1 | OC[C@H]1C[C@H]2[C@@H](O)[C@H]2C1 | InChI=1S/C7H12O2/c8-3-4-1-5-6(2-4)7(5)9/h4-9H,1-3H2 | InChI=1S/C7H12O2/c8-3-4-1-5-6(2-4)7(5)9/h4-9H,1-3H2/t4-,5+,6-,7+ | dsgdb9nsd_114348.xyz | [
{
"element": "O",
"x": 0.0246006702,
"y": 1.3265724893,
"z": -0.1399904777,
"mulliken_charge": -0.426056
},
{
"element": "C",
"x": 0.0271688377,
"y": -0.0873555809,
"z": 0.0144585601,
"mulliken_charge": -0.098452
},
{
"element": "C",
"x": -1.4151045216,
"y... |
gdb | 9,950 | 2.90631 | 1.60525 | 1.52604 | 2.8918 | 63.12 | -0.2436 | -0.0224 | 0.2212 | 925.8196 | 0.127384 | -420.866771 | -420.858014 | -420.85707 | -420.899771 | 31.584 | [
111.5512,
118.1516,
187.1451,
198.3172,
218.7563,
237.959,
300.4009,
314.1677,
468.2338,
493.1031,
543.3217,
616.6866,
670.5356,
707.2706,
731.2397,
858.3629,
990.875,
1015.3336,
1042.043,
1066.2643,
1116.0159,
1137.8894,
1158.9645,
1220.3096,
1251.7761,
1274.9293,
... | CC1C(O)C1(O)C=O | C[C@H]1[C@@H](O)[C@]1(O)C=O | InChI=1S/C5H8O3/c1-3-4(7)5(3,8)2-6/h2-4,7-8H,1H3 | InChI=1S/C5H8O3/c1-3-4(7)5(3,8)2-6/h2-4,7-8H,1H3/t3-,4+,5-/m0/s1 | dsgdb9nsd_009950.xyz | [
{
"element": "C",
"x": -0.1655350997,
"y": 1.3818881976,
"z": -0.0632939743,
"mulliken_charge": -0.405433
},
{
"element": "C",
"x": 0.1088755507,
"y": -0.1005357768,
"z": 0.0266880264,
"mulliken_charge": -0.094583
},
{
"element": "C",
"x": 1.4777024881,
"y... |
gdb | 98,342 | 3.51986 | 0.88635 | 0.74031 | 5.9847 | 66.74 | -0.2894 | -0.0214 | 0.268 | 1,468.537 | 0.122026 | -475.064378 | -475.05451 | -475.053566 | -475.100411 | 33.341 | [
47.8163,
68.2034,
102.9832,
116.201,
168.1085,
199.4202,
278.4205,
355.1832,
362.4321,
391.2922,
408.4619,
461.1947,
536.7299,
683.0282,
769.3798,
874.7523,
917.8359,
974.1709,
1008.269,
1041.9577,
1140.9426,
1177.8566,
1210.3623,
1239.6092,
1246.2281,
1297.6988,
... | COC(=O)C(O)CC#N | COC(=O)[C@@H](O)CC#N | InChI=1S/C5H7NO3/c1-9-5(8)4(7)2-3-6/h4,7H,2H2,1H3 | InChI=1S/C5H7NO3/c1-9-5(8)4(7)2-3-6/h4,7H,2H2,1H3/t4-/m0/s1 | dsgdb9nsd_098342.xyz | [
{
"element": "C",
"x": -0.0261645623,
"y": 1.3242858242,
"z": 0.0342835633,
"mulliken_charge": -0.247674
},
{
"element": "O",
"x": 0.0687005976,
"y": -0.1097251725,
"z": -0.0564780853,
"mulliken_charge": -0.226337
},
{
"element": "C",
"x": 0.6673270673,
"y... |
gdb | 117,226 | 4.04993 | 0.79742 | 0.754 | 4.4426 | 82.69 | -0.2371 | 0.0247 | 0.2618 | 1,627.0266 | 0.181924 | -420.419152 | -420.408867 | -420.407923 | -420.455957 | 36.757 | [
24.1389,
46.8975,
90.3146,
170.8011,
186.2566,
227.2653,
253.6045,
318.8742,
358.5649,
378.0925,
416.6067,
461.7521,
481.1486,
687.6154,
743.39,
788.9691,
804.385,
852.8994,
901.5474,
904.7487,
952.7189,
1006.7705,
1021.7819,
1072.062,
1084.3786,
1117.2764,
1149.5... | CCNC(=O)C1NC1C | CCNC(=O)[C@H]1N[C@H]1C | InChI=1S/C6H12N2O/c1-3-7-6(9)5-4(2)8-5/h4-5,8H,3H2,1-2H3,(H,7,9) | InChI=1S/C6H12N2O/c1-3-7-6(9)5-4(2)8-5/h4-5,8H,3H2,1-2H3,(H,7,9)/t4-,5-/m0/s1 | dsgdb9nsd_117226.xyz | [
{
"element": "C",
"x": 0.3082152837,
"y": 1.0561427795,
"z": -0.9917216686,
"mulliken_charge": -0.371733
},
{
"element": "C",
"x": -0.3065422557,
"y": 0.8315536536,
"z": 0.3921123153,
"mulliken_charge": -0.14342
},
{
"element": "N",
"x": -1.5666938397,
"y"... |
gdb | 80,802 | 2.00183 | 1.68226 | 1.21942 | 1.7811 | 76.24 | -0.2412 | 0.0111 | 0.2523 | 1,092.5994 | 0.133206 | -421.720772 | -421.712089 | -421.711145 | -421.753677 | 33.36 | [
112.296,
139.358,
214.6191,
219.6641,
253.8043,
287.5827,
337.9191,
351.7637,
492.8684,
516.8211,
570.0093,
609.9111,
619.7403,
685.2425,
688.3391,
758.8162,
803.5098,
826.9327,
920.5574,
952.9833,
968.4205,
1049.1878,
1074.1004,
1117.628,
1143.4444,
1172.3209,
12... | CC1C2OC1(C#C)C2O | C[C@H]1[C@H]2O[C@]1(C#C)[C@H]2O | InChI=1S/C7H8O2/c1-3-7-4(2)5(9-7)6(7)8/h1,4-6,8H,2H3 | InChI=1S/C7H8O2/c1-3-7-4(2)5(9-7)6(7)8/h1,4-6,8H,2H3/t4-,5+,6-,7-/m0/s1 | dsgdb9nsd_080802.xyz | [
{
"element": "C",
"x": -0.0810675843,
"y": 1.5859428366,
"z": 0.0128478142,
"mulliken_charge": -0.436936
},
{
"element": "C",
"x": -0.0328433218,
"y": 0.0724265255,
"z": -0.0313818489,
"mulliken_charge": -0.010641
},
{
"element": "C",
"x": 1.2337375655,
"y... |
gdb | 110,780 | 2.72761 | 1.41508 | 1.24948 | 3.6934 | 72.85 | -0.2456 | 0.0309 | 0.2765 | 1,087.2357 | 0.147997 | -439.070423 | -439.062251 | -439.061307 | -439.103567 | 30.576 | [
72.7515,
120.5281,
159.0791,
186.9847,
234.0681,
322.9235,
442.319,
507.6461,
561.7988,
612.0879,
679.7116,
746.8208,
774.761,
801.0488,
844.0203,
887.8992,
946.4047,
956.3758,
1013.2408,
1031.8449,
1062.9092,
1086.229,
1101.152,
1112.0476,
1150.6662,
1183.9578,
1... | COC1C2CC(=N)OC12 | CO[C@H]1[C@H]2C[C]([NH])O[C@@H]12 | InChI=1S/C6H9NO2/c1-8-5-3-2-4(7)9-6(3)5/h3,5-7H,2H2,1H3 | InChI=1S/C6H9NO2/c1-8-5-3-2-4(7)9-6(3)5/h3,5-7H,2H2,1H3/t3-,5+,6-/m1/s1 | dsgdb9nsd_110780.xyz | [
{
"element": "C",
"x": 0.3676034868,
"y": 0.8012473295,
"z": -0.1852460876,
"mulliken_charge": -0.236049
},
{
"element": "O",
"x": -0.1221426463,
"y": -0.2203764701,
"z": 0.665768614,
"mulliken_charge": -0.229871
},
{
"element": "C",
"x": -1.3920417138,
"y... |
gdb | 124,614 | 2.45718 | 1.39362 | 1.11151 | 4.7613 | 81.16 | -0.2421 | 0.0078 | 0.2499 | 1,202.2259 | 0.170973 | -399.348114 | -399.338753 | -399.337809 | -399.38268 | 34.119 | [
38.0799,
128.0043,
152.9237,
191.6503,
223.2644,
253.9144,
254.7642,
288.6155,
373.665,
424.7079,
515.1604,
622.2622,
680.4808,
707.2425,
724.8191,
838.0872,
891.4171,
934.886,
954.0501,
985.6704,
1008.3444,
1064.5921,
1067.2577,
1144.7669,
1148.9363,
1151.6135,
1... | CC(C)N1N=NC=C1C | CC(C)n1nncc1C | InChI=1S/C6H11N3/c1-5(2)9-6(3)4-7-8-9/h4-5H,1-3H3 | InChI=1S/C6H11N3/c1-5(2)9-6(3)4-7-8-9/h4-5H,1-3H3 | dsgdb9nsd_124614.xyz | [
{
"element": "C",
"x": -0.0583614284,
"y": 1.5518019423,
"z": -0.0075671889,
"mulliken_charge": -0.38008
},
{
"element": "C",
"x": -0.0014035274,
"y": 0.0209037026,
"z": 0.0233617325,
"mulliken_charge": 0.028338
},
{
"element": "C",
"x": 0.7468368203,
"y":... |
gdb | 102,296 | 2.10473 | 1.17153 | 0.83824 | 2.4227 | 81.54 | -0.2566 | 0.0356 | 0.2922 | 1,444.7794 | 0.178346 | -424.182408 | -424.171439 | -424.170495 | -424.21936 | 39.533 | [
23.5488,
82.826,
99.8968,
140.9198,
184.365,
217.585,
246.3801,
271.5037,
292.1188,
349.1399,
382.8585,
436.6724,
445.3264,
482.5699,
593.0594,
626.8456,
668.6848,
681.7422,
825.4549,
878.7729,
903.6884,
929.9704,
944.159,
973.3549,
1051.0415,
1081.3847,
1116.0312... | CC(C)OC(CO)C#C | CC(C)O[C@@H](CO)C#C | InChI=1S/C7H12O2/c1-4-7(5-8)9-6(2)3/h1,6-8H,5H2,2-3H3 | InChI=1S/C7H12O2/c1-4-7(5-8)9-6(2)3/h1,6-8H,5H2,2-3H3/t7-/m1/s1 | dsgdb9nsd_102296.xyz | [
{
"element": "C",
"x": 0.6085442667,
"y": 1.4040197204,
"z": 0.4067591569,
"mulliken_charge": -0.39104
},
{
"element": "C",
"x": -0.0146723799,
"y": 0.0665642533,
"z": 0.0041187949,
"mulliken_charge": 0.151489
},
{
"element": "C",
"x": 0.4908872928,
"y": -... |
gdb | 21,647 | 7.24744 | 1.37287 | 1.1553 | 3.614 | 61.19 | -0.2388 | -0.0562 | 0.1825 | 928.8292 | 0.075197 | -389.798319 | -389.791754 | -389.79081 | -389.828983 | 24 | [
145.7993,
157.9336,
314.7445,
339.3538,
404.2886,
481.0449,
545.9463,
554.5471,
576.7149,
582.7358,
724.164,
769.5053,
790.5282,
1023.5841,
1074.5416,
1091.1692,
1194.4735,
1289.808,
1404.337,
1457.6519,
1554.7543,
1575.0369,
1652.1326,
2357.6905,
3586.4813,
3662.65... | NC1=NNC(=N1)C#N | Nc1n[nH]c(n1)C#N | InChI=1S/C3H3N5/c4-1-2-6-3(5)8-7-2/h(H3,5,6,7,8) | InChI=1S/C3H3N5/c4-1-2-6-3(5)8-7-2/h(H3,5,6,7,8) | dsgdb9nsd_021647.xyz | [
{
"element": "N",
"x": -0.0481177967,
"y": 1.3451530298,
"z": 0.1457974864,
"mulliken_charge": -0.590357
},
{
"element": "C",
"x": 0.0085182565,
"y": -0.0219392109,
"z": 0.0491227535,
"mulliken_charge": 0.402564
},
{
"element": "N",
"x": -1.0823984813,
"y"... |
gdb | 61,684 | 4.53816 | 0.76375 | 0.69218 | 2.1376 | 80.65 | -0.2689 | -0.0368 | 0.2321 | 1,637.5713 | 0.181242 | -424.225706 | -424.216224 | -424.21528 | -424.260899 | 34.778 | [
53.7957,
79.4555,
98.373,
138.8362,
212.3059,
280.5552,
296.2041,
337.5777,
420.8835,
425.0558,
502.868,
632.474,
746.3044,
762.2932,
788.6517,
841.1042,
869.4421,
902.1879,
932.4762,
952.1197,
967.5431,
987.3563,
1012.6001,
1052.0315,
1121.9763,
1148.6724,
1166.6... | OC(CC1CCC1)C=O | O[C@@H](CC1CCC1)C=O | InChI=1S/C7H12O2/c8-5-7(9)4-6-2-1-3-6/h5-7,9H,1-4H2 | InChI=1S/C7H12O2/c8-5-7(9)4-6-2-1-3-6/h5-7,9H,1-4H2/t7-/m0/s1 | dsgdb9nsd_061684.xyz | [
{
"element": "O",
"x": 0.0349766496,
"y": 1.5104236705,
"z": -0.0145650903,
"mulliken_charge": -0.427058
},
{
"element": "C",
"x": -0.0067283375,
"y": 0.1092846573,
"z": 0.0158542559,
"mulliken_charge": 0.047848
},
{
"element": "C",
"x": 0.6520471888,
"y":... |
gdb | 104,155 | 2.4981 | 1.19464 | 1.06662 | 1.1963 | 89.06 | -0.2356 | 0.0209 | 0.2564 | 1,319.4466 | 0.203928 | -388.307341 | -388.297159 | -388.296215 | -388.342237 | 38.064 | [
69.501,
97.5365,
137.2091,
184.57,
203.1104,
219.9045,
267.9733,
288.641,
343.8371,
363.3731,
404.7191,
457.215,
536.6463,
574.4613,
624.5411,
752.9256,
833.6005,
868.2097,
876.1334,
888.2621,
937.6434,
983.6179,
995.0317,
1023.3778,
1044.6014,
1111.8098,
1116.462... | COC1(C)CCC(C)=C1 | CO[C@@]1(C)CCC(=C1)C | InChI=1S/C8H14O/c1-7-4-5-8(2,6-7)9-3/h6H,4-5H2,1-3H3 | InChI=1S/C8H14O/c1-7-4-5-8(2,6-7)9-3/h6H,4-5H2,1-3H3/t8-/m0/s1 | dsgdb9nsd_104155.xyz | [
{
"element": "C",
"x": -0.3838846309,
"y": 1.1829221193,
"z": -0.1044509101,
"mulliken_charge": -0.242202
},
{
"element": "O",
"x": 0.0337156112,
"y": -0.1605315246,
"z": -0.1582290634,
"mulliken_charge": -0.287089
},
{
"element": "C",
"x": 0.9330895158,
"... |
gdb | 107,273 | 2.95446 | 1.63056 | 1.40772 | 2.4383 | 77.45 | -0.2411 | 0.0831 | 0.3242 | 999.8407 | 0.173869 | -403.085591 | -403.078323 | -403.077379 | -403.117356 | 30.136 | [
64.6042,
180.0467,
291.4539,
311.0929,
469.8935,
492.3984,
526.844,
569.0851,
587.5191,
599.0285,
727.235,
779.3826,
810.835,
837.6388,
844.224,
884.7244,
917.7183,
939.8646,
954.8028,
1001.2012,
1007.4271,
1039.8573,
1053.8991,
1070.75,
1092.0778,
1103.1988,
1119... | OCC12CN1C1CC2C1 | OC[C@]12CN1[C@H]1C[C@@H]2C1 | InChI=1S/C7H11NO/c9-4-7-3-8(7)6-1-5(7)2-6/h5-6,9H,1-4H2 | InChI=1S/C7H11NO/c9-4-7-3-8(7)6-1-5(7)2-6/h5-6,9H,1-4H2/t5-,6+,7-,8?/m0/s1 | dsgdb9nsd_107273.xyz | [
{
"element": "O",
"x": -0.1582657992,
"y": 1.42069556,
"z": 0.0214994689,
"mulliken_charge": -0.412147
},
{
"element": "C",
"x": -0.043929819,
"y": 0.0090736375,
"z": 0.0785123943,
"mulliken_charge": -0.133663
},
{
"element": "C",
"x": -1.4055582317,
"y": ... |
gdb | 53,986 | 1.86382 | 1.4511 | 1.37731 | 2.5968 | 70.43 | -0.2749 | -0.0782 | 0.1967 | 1,087.6142 | 0.119585 | -437.924487 | -437.914323 | -437.913379 | -437.960501 | 34.613 | [
30.6963,
72.373,
144.597,
158.1792,
171.5067,
185.0856,
220.5729,
279.2549,
298.2503,
378.4844,
444.8712,
492.4842,
556.4291,
577.4118,
640.9047,
725.6456,
790.2335,
923.3145,
965.102,
993.4339,
1052.9002,
1115.697,
1136.104,
1179.8987,
1226.3813,
1390.4037,
1397.... | CC(=O)C(C)(C=O)C#N | CC(=O)[C@@](C)(C=O)C#N | InChI=1S/C6H7NO2/c1-5(9)6(2,3-7)4-8/h4H,1-2H3 | InChI=1S/C6H7NO2/c1-5(9)6(2,3-7)4-8/h4H,1-2H3/t6-/m1/s1 | dsgdb9nsd_053986.xyz | [
{
"element": "C",
"x": -0.8050166946,
"y": 1.157515351,
"z": 0.2674276531,
"mulliken_charge": -0.494266
},
{
"element": "C",
"x": 0.3757047173,
"y": 0.3341758116,
"z": -0.1765191179,
"mulliken_charge": 0.377675
},
{
"element": "O",
"x": 1.4301425095,
"y": ... |
gdb | 68,462 | 2.41038 | 2.0885 | 1.36457 | 4.0655 | 67.62 | -0.2462 | 0.0009 | 0.2471 | 953.01 | 0.136451 | -458.986905 | -458.97934 | -458.978395 | -459.018718 | 29.334 | [
121.5455,
178.1102,
212.8037,
268.1404,
318.4101,
379.7342,
424.2301,
483.6704,
498.2736,
644.8828,
677.2638,
749.3787,
810.7593,
857.1816,
872.9812,
897.3219,
935.4426,
983.3777,
1013.0919,
1027.4866,
1066.7049,
1103.1983,
1129.4992,
1161.3857,
1224.174,
1235.9154,... | CC12CC(COC1=O)O2 | C[C@@]12C[C@@H](COC1=O)O2 | InChI=1S/C6H8O3/c1-6-2-4(9-6)3-8-5(6)7/h4H,2-3H2,1H3 | InChI=1S/C6H8O3/c1-6-2-4(9-6)3-8-5(6)7/h4H,2-3H2,1H3/t4-,6+/m0/s1 | dsgdb9nsd_068462.xyz | [
{
"element": "C",
"x": -0.122654839,
"y": 1.5253569948,
"z": 0.0233197243,
"mulliken_charge": -0.474781
},
{
"element": "C",
"x": 0.026241709,
"y": 0.0294628964,
"z": -0.026478539,
"mulliken_charge": 0.230046
},
{
"element": "C",
"x": 0.7756523439,
"y": -0... |
gdb | 89,075 | 3.91815 | 0.79133 | 0.73471 | 3.8348 | 72.77 | -0.2376 | 0.07 | 0.3076 | 1,571.6084 | 0.157041 | -460.09706 | -460.087809 | -460.086865 | -460.132453 | 33.508 | [
45.9007,
53.0349,
114.8039,
140.2305,
230.0447,
278.6685,
341.2685,
384.6595,
409.9337,
447.0033,
518.1106,
640.0353,
755.0692,
800.8129,
810.264,
870.1782,
910.9041,
951.2344,
992.5861,
999.4687,
1015.8038,
1057.6518,
1083.0811,
1106.8138,
1116.4409,
1133.9008,
1... | OC1CC1OCC1CO1 | O[C@H]1C[C@H]1OC[C@H]1CO1 | InChI=1S/C6H10O3/c7-5-1-6(5)9-3-4-2-8-4/h4-7H,1-3H2 | InChI=1S/C6H10O3/c7-5-1-6(5)9-3-4-2-8-4/h4-7H,1-3H2/t4-,5+,6-/m1/s1 | dsgdb9nsd_089075.xyz | [
{
"element": "O",
"x": -0.4235127081,
"y": 1.435573532,
"z": 0.7061352882,
"mulliken_charge": -0.431097
},
{
"element": "C",
"x": -0.1549714085,
"y": 0.102559049,
"z": 0.4141068524,
"mulliken_charge": 0.128051
},
{
"element": "C",
"x": -0.9294067497,
"y": ... |
gdb | 9,003 | 6.94702 | 0.90059 | 0.80112 | 0.108 | 58.19 | -0.2658 | -0.1128 | 0.153 | 1,290.1271 | 0.092566 | -435.767876 | -435.759412 | -435.758468 | -435.802749 | 27.578 | [
23.6274,
72.282,
121.3625,
137.1817,
243.1253,
293.198,
301.2749,
403.8657,
446.7627,
565.1417,
691.616,
820.5112,
848.2314,
903.7665,
1022.758,
1036.8225,
1046.7552,
1110.6279,
1223.0725,
1230.781,
1354.8798,
1414.5914,
1422.9271,
1466.6137,
1517.076,
1796.1959,
... | O=CNCC(=O)C=O | O=CNCC(=O)C=O | InChI=1S/C4H5NO3/c6-2-4(8)1-5-3-7/h2-3H,1H2,(H,5,7) | InChI=1S/C4H5NO3/c6-2-4(8)1-5-3-7/h2-3H,1H2,(H,5,7) | dsgdb9nsd_009003.xyz | [
{
"element": "O",
"x": -0.0710948934,
"y": -0.0697325847,
"z": 0.0000590567,
"mulliken_charge": -0.320598
},
{
"element": "C",
"x": -0.0254994315,
"y": 1.1420053708,
"z": 0.007681354,
"mulliken_charge": 0.158217
},
{
"element": "N",
"x": 1.1275930136,
"y":... |
gdb | 94,307 | 3.22638 | 1.1992 | 1.03397 | 5.0891 | 73.19 | -0.2443 | 0.0412 | 0.2855 | 1,180.7088 | 0.147217 | -439.096062 | -439.087542 | -439.086598 | -439.129396 | 32.418 | [
60.8055,
115.7269,
213.6227,
224.4644,
266.714,
321.1307,
369.0828,
433.0135,
465.8473,
512.9522,
558.3635,
570.7183,
682.9833,
779.3672,
797.6698,
873.8408,
886.1521,
933.4943,
956.6592,
976.9021,
1054.4743,
1074.6462,
1100.2311,
1144.9767,
1155.6761,
1165.4297,
... | OC1CCC11CC(=O)N1 | O[C@H]1CC[C@]21CC(=O)N2 | InChI=1S/C6H9NO2/c8-4-1-2-6(4)3-5(9)7-6/h4,8H,1-3H2,(H,7,9) | InChI=1S/C6H9NO2/c8-4-1-2-6(4)3-5(9)7-6/h4,8H,1-3H2,(H,7,9)/t4-,6+/m0/s1 | dsgdb9nsd_094307.xyz | [
{
"element": "O",
"x": 0.2728765735,
"y": 0.9508377261,
"z": -0.7119825683,
"mulliken_charge": -0.427871
},
{
"element": "C",
"x": 0.0939143749,
"y": -0.1736606563,
"z": 0.109033505,
"mulliken_charge": 0.083233
},
{
"element": "C",
"x": -0.0593191935,
"y":... |
gdb | 123,077 | 6.89164 | 0.41041 | 0.39302 | 0.7334 | 93.79 | -0.2408 | 0.0432 | 0.284 | 2,835.7959 | 0.202094 | -388.26337 | -388.251335 | -388.250391 | -388.303825 | 39.956 | [
19.6413,
35.3557,
55.0257,
65.7655,
122.4343,
135.2821,
138.4197,
211.2347,
250.8887,
272.4804,
282.7301,
378.3857,
383.6862,
459.9187,
539.0687,
742.6177,
795.9853,
813.007,
905.9943,
951.2716,
1019.3211,
1029.673,
1031.3452,
1052.7451,
1054.1406,
1073.125,
1134.... | CCCCOCC#CC | CCCCOCC#CC | InChI=1S/C8H14O/c1-3-5-7-9-8-6-4-2/h3,5,7-8H2,1-2H3 | InChI=1S/C8H14O/c1-3-5-7-9-8-6-4-2/h3,5,7-8H2,1-2H3 | dsgdb9nsd_123077.xyz | [
{
"element": "C",
"x": -0.0017438493,
"y": 1.556638264,
"z": 0.010636344,
"mulliken_charge": -0.379507
},
{
"element": "C",
"x": -0.0150134194,
"y": 0.0257038155,
"z": 0.0024395788,
"mulliken_charge": -0.165791
},
{
"element": "C",
"x": -1.4314296608,
"y":... |
gdb | 80,270 | 2.88923 | 1.52563 | 1.34352 | 3.7608 | 71.15 | -0.2405 | -0.0374 | 0.203 | 984.8515 | 0.126042 | -437.90817 | -437.900655 | -437.899711 | -437.940137 | 29.325 | [
86.2645,
161.4523,
230.969,
314.0237,
329.1121,
443.4763,
472.9287,
525.6444,
561.6134,
565.5857,
665.841,
737.0001,
752.956,
763.5818,
805.7755,
852.485,
919.8,
944.0695,
998.4426,
1006.6898,
1049.221,
1078.9847,
1111.4392,
1153.2679,
1180.0342,
1229.0331,
1305.1... | OC1C2NC(=O)C=CC12 | O[C@H]1[C@H]2NC(=O)C=C[C@@H]12 | InChI=1S/C6H7NO2/c8-4-2-1-3-5(7-4)6(3)9/h1-3,5-6,9H,(H,7,8) | InChI=1S/C6H7NO2/c8-4-2-1-3-5(7-4)6(3)9/h1-3,5-6,9H,(H,7,8)/t3-,5+,6-/m1/s1 | dsgdb9nsd_080270.xyz | [
{
"element": "O",
"x": 0.1256289923,
"y": 1.3762521512,
"z": -0.1095778633,
"mulliken_charge": -0.413863
},
{
"element": "C",
"x": 0.0248827256,
"y": 0.0003862356,
"z": -0.060074274,
"mulliken_charge": 0.104516
},
{
"element": "C",
"x": -0.451819242,
"y": ... |
gdb | 6,814 | 3.13846 | 1.67063 | 1.43123 | 1.1603 | 73.55 | -0.2477 | 0.038 | 0.2858 | 960.5289 | 0.151062 | -347.762881 | -347.754137 | -347.753192 | -347.795804 | 32.608 | [
70.1181,
141.7313,
185.7004,
198.7226,
241.6361,
296.1891,
345.7724,
367.8555,
425.9558,
507.4775,
543.7091,
619.7074,
638.4675,
645.4182,
751.8767,
860.247,
910.711,
939.3521,
985.5544,
994.2608,
1023.6577,
1057.23,
1091.9368,
1163.5338,
1176.3189,
1182.3246,
125... | CC1(C)OCC1C#C | CC1(C)OC[C@H]1C#C | InChI=1S/C7H10O/c1-4-6-5-8-7(6,2)3/h1,6H,5H2,2-3H3 | InChI=1S/C7H10O/c1-4-6-5-8-7(6,2)3/h1,6H,5H2,2-3H3/t6-/m1/s1 | dsgdb9nsd_006814.xyz | [
{
"element": "C",
"x": -0.1817892992,
"y": 1.537822481,
"z": -0.0249299919,
"mulliken_charge": -0.429087
},
{
"element": "C",
"x": -0.0252285131,
"y": 0.024609148,
"z": 0.0098842384,
"mulliken_charge": 0.428887
},
{
"element": "C",
"x": -1.2975057097,
"y":... |
gdb | 34,922 | 2.92018 | 1.64067 | 1.30768 | 6.1992 | 71.89 | -0.2429 | 0.0436 | 0.2865 | 972.8652 | 0.127209 | -396.88426 | -396.87733 | -396.876386 | -396.9157 | 27.399 | [
111.9375,
134.7044,
295.3705,
312.901,
397.8031,
503.7696,
547.3413,
580.2343,
693.2095,
736.715,
766.595,
842.5048,
849.0402,
870.0459,
871.1007,
892.4894,
922.3581,
987.876,
992.2519,
1031.4106,
1058.5244,
1075.4824,
1130.8224,
1138.9437,
1172.982,
1186.3462,
12... | N#CC1C2NC2C2NC12 | N#C[C@H]1[C@H]2N[C@H]2[C@H]2N[C@@H]12 | InChI=1S/C6H7N3/c7-1-2-3-5(8-3)6-4(2)9-6/h2-6,8-9H | InChI=1S/C6H7N3/c7-1-2-3-5(8-3)6-4(2)9-6/h2-6,8-9H/t2-,3+,4-,5+,6- | dsgdb9nsd_034922.xyz | [
{
"element": "N",
"x": -0.2289485344,
"y": -1.165437194,
"z": -0.396904537,
"mulliken_charge": -0.334758
},
{
"element": "C",
"x": -0.1097555638,
"y": -0.0373661932,
"z": -0.1773167094,
"mulliken_charge": 0.304446
},
{
"element": "C",
"x": 0.0158982617,
"y... |
gdb | 57,228 | 2.98577 | 0.8248 | 0.74607 | 5.4065 | 86.14 | -0.2689 | -0.047 | 0.2219 | 1,520.9077 | 0.110195 | -379.610283 | -379.600508 | -379.599563 | -379.645029 | 35.1 | [
70.6733,
89.8754,
169.0601,
180.5832,
230.8924,
241.3837,
263.3233,
283.4538,
369.5661,
431.6148,
480.91,
515.5022,
564.9328,
583.7686,
604.8143,
643.7715,
650.4024,
662.9641,
824.1656,
904.7878,
958.6654,
1031.6529,
1085.8812,
1163.4626,
1210.3034,
1336.4239,
140... | CC(N)(C#C)C#CC#N | C[C@@](N)(C#C)C#CC#N | InChI=1S/C7H6N2/c1-3-7(2,9)5-4-6-8/h1H,9H2,2H3 | InChI=1S/C7H6N2/c1-3-7(2,9)5-4-6-8/h1H,9H2,2H3/t7-/m1/s1 | dsgdb9nsd_057228.xyz | [
{
"element": "C",
"x": -0.0064405263,
"y": 1.5467753864,
"z": 0.0132206397,
"mulliken_charge": -0.387852
},
{
"element": "C",
"x": -0.0005889806,
"y": -0.001481021,
"z": 0.0139024601,
"mulliken_charge": -0.203982
},
{
"element": "N",
"x": 0.7675380901,
"y"... |
gdb | 36,957 | 3.81218 | 0.98689 | 0.8703 | 2.6787 | 78.38 | -0.2352 | 0.0205 | 0.2557 | 1,373.6464 | 0.16046 | -419.1685 | -419.159935 | -419.158991 | -419.202725 | 31.202 | [
59.5609,
82.0348,
114.5869,
162.1788,
217.989,
290.8021,
373.1835,
434.6415,
541.3373,
609.5871,
736.7036,
790.306,
797.8789,
836.5252,
901.8924,
931.738,
947.6342,
956.032,
997.3403,
1011.5853,
1056.1442,
1059.7298,
1070.0405,
1114.5381,
1132.1672,
1159.0414,
116... | C(N=C1CCO1)C1CN1 | C(N=C1CCO1)[C@H]1CN1 | InChI=1S/C6H10N2O/c1-2-9-6(1)8-4-5-3-7-5/h5,7H,1-4H2 | InChI=1S/C6H10N2O/c1-2-9-6(1)8-4-5-3-7-5/h5,7H,1-4H2/t5-/m1/s1 | dsgdb9nsd_036957.xyz | [
{
"element": "C",
"x": -0.1516172908,
"y": 1.4457231189,
"z": -0.233293324,
"mulliken_charge": -0.211677
},
{
"element": "N",
"x": -0.1710983824,
"y": -0.0190864562,
"z": -0.1776276435,
"mulliken_charge": -0.324986
},
{
"element": "C",
"x": -0.3040324431,
... |
gdb | 94,632 | 3.51772 | 0.78699 | 0.69604 | 2.1388 | 84.93 | -0.2454 | 0.0583 | 0.3038 | 1,658.7947 | 0.180659 | -387.043233 | -387.033229 | -387.032285 | -387.079289 | 36.16 | [
40.2977,
77.6652,
93.054,
106.6749,
204.0945,
230.3946,
259.31,
345.7478,
361.5417,
441.5117,
451.3232,
550.4596,
612.8315,
633.3666,
719.9587,
776.1874,
847.1302,
886.9302,
919.6305,
924.333,
973.982,
1003.8668,
1022.9205,
1046.8026,
1066.718,
1130.529,
1142.1611... | CC1COC1CCC#C | C[C@H]1CO[C@H]1CCC#C | InChI=1S/C8H12O/c1-3-4-5-8-7(2)6-9-8/h1,7-8H,4-6H2,2H3 | InChI=1S/C8H12O/c1-3-4-5-8-7(2)6-9-8/h1,7-8H,4-6H2,2H3/t7-,8-/m0/s1 | dsgdb9nsd_094632.xyz | [
{
"element": "C",
"x": -0.3056835663,
"y": 1.5145790676,
"z": -0.2014374062,
"mulliken_charge": -0.412016
},
{
"element": "C",
"x": 0.042219256,
"y": 0.0352966107,
"z": -0.110151237,
"mulliken_charge": -0.053946
},
{
"element": "C",
"x": 1.4294327317,
"y":... |
gdb | 56,673 | 2.48906 | 1.27213 | 1.13127 | 2.6205 | 74.9 | -0.2554 | 0.0265 | 0.282 | 1,172.4155 | 0.158826 | -419.194841 | -419.185383 | -419.184439 | -419.22912 | 34.625 | [
76.196,
101.1014,
135.7089,
192.7069,
233.1665,
239.4838,
297.1719,
313.4298,
361.621,
403.4257,
459.7449,
532.218,
579.399,
728.6059,
778.9291,
849.7715,
861.4073,
908.2977,
964.509,
1001.4311,
1011.627,
1025.4585,
1033.6892,
1083.8605,
1115.8882,
1140.4095,
1149... | CC(C#N)C1(N)COC1 | C[C@@H](C#N)C1(N)COC1 | InChI=1S/C6H10N2O/c1-5(2-7)6(8)3-9-4-6/h5H,3-4,8H2,1H3 | InChI=1S/C6H10N2O/c1-5(2-7)6(8)3-9-4-6/h5H,3-4,8H2,1H3/t5-/m0/s1 | dsgdb9nsd_056673.xyz | [
{
"element": "C",
"x": 0.09470141,
"y": 1.4791078712,
"z": 0.1857615212,
"mulliken_charge": -0.400186
},
{
"element": "C",
"x": -0.0039059163,
"y": -0.0397146071,
"z": -0.0522412535,
"mulliken_charge": -0.165792
},
{
"element": "C",
"x": -1.4069489474,
"y"... |
gdb | 105,574 | 2.00301 | 1.57252 | 1.34638 | 2.514 | 72.18 | -0.2372 | 0.004 | 0.2413 | 1,062.2184 | 0.121863 | -437.850529 | -437.841243 | -437.840299 | -437.884636 | 33.168 | [
103.1291,
106.8781,
122.8805,
159.3079,
171.298,
249.6866,
267.7709,
362.867,
415.6716,
468.0245,
530.7059,
595.975,
627.1014,
675.8047,
679.1895,
747.7235,
781.0447,
910.133,
970.176,
1003.1121,
1061.1169,
1147.6028,
1164.0192,
1187.1704,
1189.0792,
1205.5108,
12... | COC1(CNC1=O)C#C | CO[C@]1(CNC1=O)C#C | InChI=1S/C6H7NO2/c1-3-6(9-2)4-7-5(6)8/h1H,4H2,2H3,(H,7,8) | InChI=1S/C6H7NO2/c1-3-6(9-2)4-7-5(6)8/h1H,4H2,2H3,(H,7,8)/t6-/m0/s1 | dsgdb9nsd_105574.xyz | [
{
"element": "C",
"x": 0.0192687762,
"y": 1.4017039234,
"z": -0.0737110247,
"mulliken_charge": -0.263119
},
{
"element": "O",
"x": -0.0818935825,
"y": -0.0141481283,
"z": 0.062284598,
"mulliken_charge": -0.274634
},
{
"element": "C",
"x": 0.6101456026,
"y"... |
gdb | 123,540 | 3.35741 | 2.27455 | 1.53588 | 3.2312 | 74.81 | -0.2207 | -0.0393 | 0.1815 | 818.199 | 0.11618 | -379.599273 | -379.593482 | -379.592537 | -379.629097 | 24.157 | [
212.251,
322.9418,
335.4506,
464.3251,
536.817,
621.2267,
704.9612,
717.7733,
726.8313,
761.4811,
811.9209,
845.228,
865.6748,
921.1846,
934.2166,
949.4685,
983.4696,
990.4798,
1029.7371,
1083.5039,
1118.7489,
1136.4816,
1177.8792,
1189.6755,
1229.783,
1273.7111,
... | C1C2C=CC3=C2N1N=C3 | C1[C@H]2C=C[C]3[C]2N1[N][CH]3 | InChI=1S/C7H6N2/c1-2-6-4-9-7(6)5(1)3-8-9/h1-3,6H,4H2 | InChI=1S/C7H6N2/c1-2-6-4-9-7(6)5(1)3-8-9/h1-3,6H,4H2/t6-/m1/s1 | dsgdb9nsd_123540.xyz | [
{
"element": "C",
"x": -0.1203501786,
"y": 1.4841565337,
"z": -0.094924573,
"mulliken_charge": -0.156537
},
{
"element": "C",
"x": 1.4428635657,
"y": 1.7470551944,
"z": 0.048801707,
"mulliken_charge": -0.153736
},
{
"element": "C",
"x": 2.0700751824,
"y": ... |
gdb | 81,732 | 2.97462 | 1.27902 | 1.06811 | 4.9057 | 80.84 | -0.2558 | 0.0023 | 0.2581 | 1,184.4853 | 0.158983 | -382.046664 | -382.037753 | -382.036809 | -382.079935 | 33.548 | [
107.9938,
139.9806,
186.6872,
203.8299,
206.654,
228.4914,
319.7917,
355.5828,
453.6364,
502.0915,
554.8413,
591.1269,
628.3218,
697.4947,
750.2726,
794.3096,
826.8267,
910.2222,
947.4935,
1015.4186,
1044.141,
1073.7163,
1096.6453,
1120.5584,
1132.9333,
1144.069,
... | CC1C(C)C2(CN12)C#N | C[C@H]1[C@@H](C)[C@]2(CN12)C#N | InChI=1S/C7H10N2/c1-5-6(2)9-4-7(5,9)3-8/h5-6H,4H2,1-2H3 | InChI=1S/C7H10N2/c1-5-6(2)9-4-7(5,9)3-8/h5-6H,4H2,1-2H3/t5-,6+,7-,9?/m1/s1 | dsgdb9nsd_081732.xyz | [
{
"element": "C",
"x": -1.0164693888,
"y": 1.3571830297,
"z": -0.213231654,
"mulliken_charge": -0.410515
},
{
"element": "C",
"x": -0.3647184083,
"y": -0.0142761927,
"z": -0.2177141616,
"mulliken_charge": 0.05379
},
{
"element": "C",
"x": 0.6375320428,
"y"... |
gdb | 39,922 | 3.14903 | 1.4946 | 1.21114 | 0.1523 | 88.63 | -0.2177 | 0.026 | 0.2437 | 1,102.4465 | 0.18473 | -349.944676 | -349.93709 | -349.936146 | -349.976584 | 31.173 | [
87.7954,
182.4387,
207.7891,
277.869,
322.5209,
415.9409,
487.5516,
573.2454,
680.1099,
716.1988,
765.1962,
775.6048,
783.2329,
828.1622,
863.9913,
884.1729,
901.4882,
931.7827,
935.4439,
959.5096,
969.0662,
978.5162,
1002.4341,
1038.8359,
1056.3838,
1062.6883,
10... | C1CC11C=CC2CCC12 | C1CC21C=C[C@H]1CC[C@@H]21 | InChI=1S/C9H12/c1-2-8-7(1)3-4-9(8)5-6-9/h3-4,7-8H,1-2,5-6H2 | InChI=1S/C9H12/c1-2-8-7(1)3-4-9(8)5-6-9/h3-4,7-8H,1-2,5-6H2/t7-,8-/m1/s1 | dsgdb9nsd_039922.xyz | [
{
"element": "C",
"x": -0.1277814588,
"y": 1.4969594716,
"z": 0.0425818929,
"mulliken_charge": -0.312701
},
{
"element": "C",
"x": 1.2514406004,
"y": 0.8938788289,
"z": 0.0011033641,
"mulliken_charge": -0.32524
},
{
"element": "C",
"x": 0.0321198161,
"y": ... |
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