input
stringlengths 7
3.57k
| mc_labels
sequencelengths 18
18
|
|---|---|
OC(=NCC3c1c(O)cc(F)cc1F.O32.c12cccc(F)c1 | [
311.076927904,
0.13333333333333333,
4,
2,
2,
7,
22,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC1(O)CCN3C1.C34C5=O.N56.c16ccc(F)cc1.c14ccccc1 | [
328.158706132,
0.3157894736842105,
4,
2,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6(C)C.O56.C53=O.N13CCCC4C1.n14cc(C(O)=NCC(F)F)cn1 | [
358.181647068,
0.6875,
7,
1,
2,
9,
25,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C=CC7=O.O7%11.C%11(C5CO.O5%12.c1%12cc9c6c2ccccc12.S94.c14ccccc1.O36.C3C8CO.O%108.C%10(=O)C=C | [
524.1504888559999,
0.21428571428571427,
8,
2,
3,
9,
37,
14,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CO5.C59=O.c19cc7c8cc16.O7C.O8C.N36.S3(=O)(=O)c1ccc4c(N=C(O)c2ccccc2C)c1.O4C | [
514.140986792,
0.2,
10,
2,
3,
11,
36,
9,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CC[C@](C)(N=C(O)c1nnn4c1C)C5=O.c14ccc2ncccc2c1.O5C | [
367.16443953199996,
0.3157894736842105,
8,
1,
3,
8,
27,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC2C(O)=NCC(F)(F)F.O32.C34=O.c14cc(Br)c(Br)s1 | [
436.85437297600004,
0.4,
4,
1,
1,
10,
20,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=C1N5C(O)=[NH+]C167.C5N1CCC(O)CC1.C64.c14ccccc1.C73.c13ccccc1 | [
394.21251817609,
0.391304347826087,
6,
3,
4,
6,
29,
6,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
COC=5C.C=5C(C)=O.[CH3].[Po].[c]1ccccc14.n14nccn1 | [
482.1301572480001,
0.2,
5,
0,
2,
6,
21,
3,
4,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC[C@@H]3C(O)=Nc1ccccc1C(O)=NC2.[C@@H]12CCCO1.N345.c15ccc(Cl)cc1.S4(C)(=O)=O | [
493.1438196759999,
0.391304347826087,
8,
2,
3,
10,
33,
9,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC(C4CN=C(O)N6.C63.c13ccco1.O45.C52.c12ccccc1 | [
302.163042564,
0.35294117647058826,
5,
2,
2,
5,
22,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc(C(O)=Nc2c(F)cccc2F)cc1N=C(O)C3.N13CCC(C(O)=NC(C)C(O)=Nc2ccccc2C(O)=Nc2ccc(F)c(F)c2)CC1 | [
732.268331132,
0.23684210526315788,
11,
5,
5,
15,
53,
11,
0,
0,
1,
1,
4,
0,
4,
0,
1,
1
] |
C=C1C(Cl)P=N.C1C(C)C | [
177.047413726,
0.7142857142857143,
1,
1,
0,
3,
10,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC3.O32.C2CC(O)=NN(c1ccccc1)c1ccccc1 | [
284.15247788,
0.23529411764705882,
4,
1,
2,
4,
21,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C1NC85CC(c2ccc4s2)=C1C(O)=NS(=O)(=O)C1CC1.c15ccc7cc1.O67.C6CCCC(F)(F)F.C8(F)(F)F.C14CC1 | [
650.1343833160001,
0.5,
7,
2,
5,
15,
43,
11,
0,
2,
1,
3,
1,
1,
2,
2,
0,
2
] |
CC(C)[C@@H](N=C(O)C1CCN4CC1)C(O)=NC5.C4(=O)[C@@H](N)C3.c13ccccc1.c15ccccc1F | [
482.2693192,
0.4444444444444444,
7,
4,
3,
8,
35,
9,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCCCC1CC.O1P(C)(=O)O[Si](C)(C)C | [
266.146707884,
1,
3,
0,
0,
5,
16,
8,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
N[C@@H]1c2ccccc2C2(CCN6CC2)[C@H]1O.C65.c15ccc2ccccc2n1 | [
359.19976242,
0.34782608695652173,
4,
3,
5,
4,
27,
2,
0,
1,
1,
2,
2,
1,
3,
0,
1,
1
] |
O=S5(=O)c1ccccc1.N456.C4C(O)=NC3.C13CCNCC1.c16cc2ccc1Cl.C2(F)(F)F | [
489.11007493600005,
0.38095238095238093,
6,
2,
3,
11,
32,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC3.c13ccc4cc1.C4(=O)NN=C(O)c1cn(C)nc15.c15cccs1 | [
354.11504681599996,
0.16666666666666666,
6,
2,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCCCN=C(O)[C@H]1C[C@H]8CN15.O78.C73.C13CCCCC1.C5(=O)C6.c16ccccc14.O4C | [
430.28315769599993,
0.68,
6,
1,
3,
6,
31,
10,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CO4.C4(=O)[C@H]3C.n13c5nc2cccnc21.[C@H]15CCCN1 | [
274.142975816,
0.5,
6,
1,
3,
6,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CCC4CC.N425.C2C(C)C.c15ncc3cn1.C3CN | [
264.231396896,
0.7333333333333333,
4,
2,
1,
4,
19,
8,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CC9.N695.C5C.C6%10=O.c1%10ccc(C)c(N=C(O)C4C)c1.N14CCC7CC1.C87=O.N18CCCC1C(O)=Nc1ccc(C)c(F)c1 | [
593.337733108,
0.5151515151515151,
9,
2,
4,
10,
43,
9,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
O=[N+]([O-])c1cc(F)ccc12.O32.C3C(O)=NC4.c14ccc(Cl)s1 | [
344.00338370000003,
0.15384615384615385,
6,
1,
2,
9,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=CC3(C)C.c13ccc2c(c1)OCO2 | [
190.099379688,
0.3333333333333333,
2,
0,
2,
2,
14,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CCCCCCCC4=O.O43.c13ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12 | [
398.28209507599996,
0.7307692307692307,
3,
1,
4,
3,
29,
7,
0,
3,
0,
3,
1,
0,
1,
2,
0,
2
] |
CC5.N456.C63.c13ccccc1.C4(=O)CCC2O.c12ccc(Cl)cc1 | [
331.13390662399996,
0.3157894736842105,
3,
1,
2,
4,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=S3(=O)c1ccc(Cl)cc1F.N32.c12cccc(Cl)n1 | [
319.95893204400005,
0,
4,
1,
2,
8,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1sc4nc15.N14CCNCC1.c15ccc3cc1.N3(C)C | [
302.156517704,
0.4375,
4,
1,
3,
5,
21,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(C)(C)C(O)=Nc1cccc8c1.N68.C64=O.c14ccc5cc1.N75.S7(=O)(=O)/C=C/c1ccccc1 | [
477.17222734399996,
0.15384615384615385,
7,
3,
3,
8,
34,
7,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Cc1nc2ccc(Cl)cc2n2c6nnc12.c16cc4ccc1Cl.O54.C5[C@H](C)O | [
402.06503111200004,
0.21052631578947367,
6,
1,
4,
8,
27,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC7(C)C.O67.C64=O.N14C[C@H]2C[C@@H]3C[C@@H]3N2C[C@]15C.C5(=O)[O-] | [
295.16633079591,
0.8666666666666667,
6,
0,
3,
6,
21,
1,
0,
1,
2,
3,
0,
0,
0,
1,
2,
3
] |
OC(C5C7.O56.C63.c13cccs1.O74.c14cccc2ccccc12 | [
314.097665436,
0.2222222222222222,
3,
1,
3,
4,
22,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC(O)=Nc1ccc(C)cc13.N43.C45.c15cc(=O)n2c(C)csc2n1 | [
342.115046816,
0.23529411764705882,
6,
2,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCC5.n15c2nnc1C.C32.N34.c14cc(C)ccc1C | [
258.184446704,
0.4666666666666667,
4,
1,
2,
4,
19,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc[nH]c(=N2c1.C2C3.C3C(=O)N=[N+]=[N-] | [
219.112010036,
0.4,
6,
1,
1,
6,
16,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO7.c17cc2c(cc18N=C(O)C21CCN3CC1.O58.C5C4.N4(C)C.C36.c16ccccc1 | [
409.236541852,
0.4583333333333333,
6,
1,
4,
6,
30,
7,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO5.C56.[C@H]16CCCN13.C3C4.c14cc2c(C)cccc2c(O)n1 | [
300.183778008,
0.5,
4,
1,
3,
4,
22,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O57.C7C3.n13/c(=N/C4=O)sc2cc6ccc21.[C@@H]14CCCN8C1.S8(C)(=O)=O.S6C | [
457.116369344,
0.5789473684210527,
7,
0,
3,
10,
29,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN=C(S)C15CCCCC13.c15cccnc1.O43.C4(=O)CC#N | [
317.119797848,
0.5,
5,
0,
2,
6,
22,
4,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CC1(C)O[C@@H]2[C@@H]3[C@H](C=C[C@@H]2O1)C(C)(C)[C@]34O.c14ccccc1/N=N/N1CCCC1 | [
397.2365418520001,
0.6521739130434783,
6,
1,
5,
6,
29,
3,
0,
2,
2,
4,
1,
0,
1,
1,
2,
3
] |
CO9.c19cc6c(Cl)cc1%15.O%146.C%14CC%11.N%11%13.C1%13CCC7CC1.O%127.C%12(=O)C8%16O.c18cccs1.c1%16cccs1.C5%15.N5%10.C%10[C@@H]4O.c14ccc(O)c2nc(O)ccc12 | [
767.2101849840002,
0.3684210526315789,
11,
6,
6,
14,
52,
16,
0,
1,
0,
1,
2,
3,
5,
1,
0,
1
] |
Cc1nn3c(C)c14.c13ccccc1.C4C5=O.O57.[C@@H]7(C)C6=O.N16CCc2ccccc2C1 | [
417.205241724,
0.32,
6,
0,
4,
6,
31,
5,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC(C)CC(N=C(O)C(C4N=C(O)c1cnccn1)B1OC2CC3CC(C2O1)C3(C)C.c14ccccc1 | [
504.29078606400003,
0.5714285714285714,
8,
2,
6,
9,
37,
9,
0,
3,
1,
4,
1,
1,
2,
3,
1,
4
] |
CO3.C32=O.c12ccccc15.N45.C4(N=C(O)c1ccccc1C)C(Cl)(Cl)Cl | [
414.03047544400005,
0.2222222222222222,
5,
2,
2,
8,
26,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO3.C3(=O)C=5.C=5c1ccccc12.c12c4cccc1[S@@](=O)c1ccc(C)cc1.O4C | [
406.123880184,
0.125,
4,
0,
3,
5,
29,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
C[C@@H]7C5=O.N15[C@H](C)CCC[C@@H]1C.N17CCN4CC1.C4C6=O.[NH2+]63.c13ccc(F)cc1 | [
405.26603096809,
0.6363636363636364,
6,
2,
3,
7,
29,
5,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CO8.c18nc5cc6n1.N15CC2CC(C1)C24.C4(=O)O.n16ncc2cc(C)c9cc21.O79.C7(C)C | [
437.206304344,
0.4782608695652174,
9,
1,
6,
9,
32,
6,
0,
1,
2,
3,
1,
2,
3,
1,
2,
3
] |
CCC[C@@H](O)[C@H](Br)C=3.C=3C2=O.O21.C1C | [
264.03610650400003,
0.7,
3,
1,
0,
4,
14,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
Cc1cn9c(=O)n%21c1=O.[C@H]19C[C@H]%14[C@@H]%22O1.O%15%14.C%15%11=O.c1%11ccccc1.O%19%22.C%19C%12.O%12%18.[C@H]1%18C[C@H]%20O[C@@H]16.n1%20cc(C)c(=O)n7c1=O.C7O%13.C%138.c18ccccc1.C%106.O%10[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C%21O%16.C%16%17.c1%17ccccc1 | [
1078.439564702,
0.35,
17,
0,
9,
18,
78,
22,
0,
0,
2,
2,
5,
2,
7,
0,
2,
2
] |
[2H]C5([2H])[2H].c15cccc3n1.c13[c-]cccc1.[Ir].[c-]1ccccc16.c16cc4ccn1.c14ccccc1 | [
594.1611525018199,
0.034482758620689655,
2,
0,
5,
3,
32,
4,
1,
0,
0,
0,
3,
2,
5,
0,
0,
0
] |
Cc1ccc3cc1.C3(=O)CC(C)(C)CC4=O.N14CCN=C(O)C1C | [
330.194342692,
0.5263157894736842,
5,
1,
2,
5,
24,
5,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
O=C56.O53.c13ccc2c(c1)OC=4C2=O.C=4c1ccncc1.c16ccco1 | [
333.063722452,
0,
6,
0,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
Cc1ccc(F)cc13.C43.N45.C56C.C16CC2CCC1C2 | [
261.189277988,
0.6470588235294118,
1,
1,
3,
2,
19,
4,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
CC(C)(N)C5.N57.c17ncccc13.n13cnc4n1.C4N=C(O)N6C(=N)c1ccc(Cl)cc1.C6[C@H](O)C(F)(F)F | [
553.1928334439999,
0.34782608695652173,
11,
6,
3,
15,
38,
9,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC=4.C=4C=7O6.C=7CC.c16ccc9cc1.C95=O.c15ccc8cc1.O8C1=CC=C=C1 | [
370.15689456399997,
0.12,
3,
0,
3,
3,
28,
8,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
CO5.C54=O.c14n[nH]c2ccc7cc12.N67.S6(=O)(=O)/C=C\c1ccc(C)cc1 | [
371.093977024,
0.1111111111111111,
7,
2,
3,
8,
26,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6(C)C.O6C(O)=NC4(C)C.c14ccc5cc1.c15ccc2cnccc2c17.c17cc[nH]n1 | [
428.22122613600004,
0.2692307692307692,
6,
2,
4,
6,
32,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC13CCCC1.O32.C2(O)C4.O4C(O)I | [
316.017157024,
1,
4,
2,
1,
5,
14,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
C[C@@H]2N=C(O)CC(C)(C)CC(=O)O.C12CCCC1 | [
255.18344366,
0.8571428571428571,
4,
2,
1,
4,
18,
6,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
Cc1ccc(C=3s1.C=3(C#N)C4=O.c14ccc(Cl)s1 | [
292.973583556,
0.07692307692307693,
2,
0,
2,
5,
18,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1sc2nc5nc8c2c1C.C65.N16CCCC1.N78.C74.c14ccc[nH+]c1 | [
354.17469318809003,
0.42105263157894735,
5,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC2CC3.c13ccc4cc1.O4C(F)F.N25.C15CCOC1C | [
299.16968541600005,
0.625,
3,
1,
2,
5,
21,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO4.c14ccc3cc1.N13C(O)=NC[C@@H]15.c15ccccc1Cl | [
302.0822054,
0.1875,
4,
1,
3,
5,
21,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCCCCCCC8=O.c18ccc2c(c1)Sc1cc4ccc1N26.C4(O)CCCCCCC.c16ccc5cc1.C75=O.c17cc2ccccc2o1 | [
673.322579984,
0.3488372093023256,
5,
1,
6,
6,
49,
17,
0,
0,
1,
1,
4,
1,
5,
0,
0,
0
] |
CC2.O32.C34=O.c14ccc(=O)n(Cl)c1 | [
201.019270796,
0.25,
4,
0,
1,
5,
13,
2,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CS5.C5[C@@H](C)C(O)=Nc1nc4cs1.c14ccc2c(c1)CCC(=O)N2 | [
361.09186884800005,
0.35294117647058826,
5,
2,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC2.O32.C34=O.c14ccccc1N=C(C)C(F)(F)F | [
259.082013284,
0.3333333333333333,
3,
0,
1,
6,
18,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cc5n(C)n1.N15CCCC(N=C(O)C2CC23CCCc2ccccc23)C1 | [
378.24196158,
0.5652173913043478,
5,
1,
5,
5,
28,
3,
0,
2,
1,
3,
1,
1,
2,
1,
1,
2
] |
CN54.C56=O.c16ccccc1.C14CCc2c([N+](=O)[O-])cc3c(c2C1)=NC(=O)C(=O)N=3 | [
392.112069612,
0.25,
9,
0,
4,
9,
29,
3,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
O=C2O.C12CCCCN1S(=O)(=O)N3.c13c(Cl)cccc1Cl | [
352.005133288,
0.4166666666666667,
6,
2,
2,
9,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
N#Cc1ccc5c(F)c1.N5=C4O.c14cccc2cc[nH]c12 | [
279.08079016,
0,
4,
2,
3,
5,
21,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ncsc13.C43.N4(C)C(O)=NC1CCC2(CC1)OCCO2 | [
325.146012596,
0.7333333333333333,
6,
1,
3,
7,
22,
3,
0,
1,
1,
2,
0,
1,
1,
1,
1,
2
] |
C[C@H]2C(O)=N[C@H](C)C3=O.O24.c14ccccc1.N13CCOCC1 | [
306.157957184,
0.5,
6,
1,
2,
6,
22,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC3.c13cc6n(C)n1.C64N.c14ccc5cc1.O5C | [
245.152812228,
0.35714285714285715,
4,
2,
2,
4,
18,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc3oc15.c13cccs1.N45.C46.[C@@H]16CCCO1 | [
448.07627836,
0.35,
8,
1,
5,
10,
30,
6,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
O=[N+]([O-])c1cccc(F)c12.N32.C34.c14c(O)cccc1Cl | [
296.03639807999997,
0.07692307692307693,
5,
2,
2,
7,
20,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C56.N53.C3C4.c14ccc2c(c1)CCO2.c16n[nH]c2c1CCCC2 | [
311.163376912,
0.4444444444444444,
5,
2,
4,
5,
23,
4,
0,
1,
1,
2,
1,
1,
2,
0,
0,
0
] |
C4.c14nc(O)c2c(Br)c3sc2n1.C3 | [
257.946245944,
0.25,
3,
1,
2,
5,
13,
0,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
N#Cc1ccc(O)c(C=2c1.C=2C(=O)O | [
189.042593084,
0,
4,
2,
1,
4,
14,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC4.n14c2ccccc2c2c3sc(C#N)nc3ccc21 | [
277.067368352,
0.125,
3,
0,
4,
4,
20,
1,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
N#Cc1c([N+](=O)[O-])ccc2c1O.C2C(=O)O | [
222.027671292,
0.1111111111111111,
7,
2,
1,
7,
16,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCCC3.N13C(=O)N=C(O)C6C1N.N46C.C4(=O)CCN=C(O)N5.c15ccccc1 | [
404.21720337600004,
0.47368421052631576,
10,
5,
2,
10,
29,
8,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ccc(S4(=O)=O)c(C)c1.[NH2+]47.[C@@H]17CCN6C1.C65.c15ccccc1 | [
345.16312546009,
0.3684210526315789,
4,
2,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1ccc5cc1.C65.N674.C7C8.N18CCOCC1.C43.c13nc(C(O)=NC(C)C)co1 | [
400.24744088399996,
0.5454545454545454,
7,
1,
3,
7,
29,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(N)C3.c13cn2c(n1)SCC2 | [
183.083018416,
0.625,
3,
2,
2,
4,
12,
2,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CC1CCC6N14.C6C3.c13ccc(F)cc1.C45=O.C15CCCC(O)=N1 | [
332.19000626,
0.5789473684210527,
4,
1,
3,
5,
24,
4,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
Cn1c3nnc12.S43.C4CC5.S56.C6C#N.c12ccccc1F | [
322.0722167,
0.35714285714285715,
4,
0,
2,
7,
21,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC(C)C(N)C4=O.N42C.C23.c13nccn15.C5(F)F | [
274.1605177,
0.6666666666666666,
5,
2,
1,
7,
19,
6,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO3.c13ccc6cc1.[C@@H]6(N)[C@H]54.O5[Si](C)(C)C(C)(C)C.c14ccc(Br)cc1 | [
435.12291782999995,
0.42857142857142855,
3,
2,
2,
5,
26,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Br.c1ccc(N=c2scc4n25cc1.c14cccs1.c15ccccc1 | [
413.9860025800001,
0,
2,
0,
4,
5,
24,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
[2H]C([2H])([2H])O3.c13cccc(C=O)c1 | [
139.071259734,
0.125,
2,
0,
1,
2,
10,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cncc3c1.N43.S4(=O)(=O)c1cc(N)c(F)cc1Br | [
358.97393791200005,
0.08333333333333333,
5,
3,
2,
8,
20,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9.O79.C76=O.[C@@H]16CCCN%10C1.C%105.c15c(O)ccc2c(=O)c8c(C)oc12.c18ccccc1 | [
421.18892296399997,
0.36,
6,
1,
4,
6,
31,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CCCCCCCCCCCCCCCC2.C12OC1=O | [
282.255880328,
0.9444444444444444,
2,
0,
1,
2,
20,
15,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC1CN5c2ccccc2N(C)C1=O.C5(=O)C4.c14cn2ccccc2n1 | [
348.15862588,
0.25,
6,
0,
4,
6,
26,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
OC(=Nc1ccc(Cl)c4c1)c1ccccc1Cl.c14nc2cc(Cl)ccc2o1 | [
415.98861063199996,
0,
4,
1,
4,
7,
27,
3,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
Cc1nc2ccccc2n14.C4C6.N67.[C@H]73C5=O.N15CCCCC1.c13ccccc1 | [
376.226311516,
0.391304347826087,
5,
1,
4,
5,
28,
6,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
C=C(C)[C@@H]1CC[C@]27CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C%107=O.N1%10CCC68CC1.C8%12.c1%12ccccc1.C96=O.O9%11.C%11C | [
685.5070096239999,
0.7777777777777778,
5,
1,
7,
5,
50,
6,
0,
5,
1,
6,
1,
0,
1,
5,
1,
6
] |