Datasets:
LMucko
/
GEOM-DRUGS

Dataset card Data Studio Files
xet
 Community
1
idx
int64
0
1.17M
molecule_index
int64
0
243k
conformer_index
int64
0
4
smiles
large_stringlengths
7
699
atoms
large listlengths
3
181
coords
large listlengths
3
181
0
0
0
[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]C(/C(Br)=N/N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)=C(\[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]C(=N\N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]C(=N\N([H])c1nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])nc(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])n1)/C(Br)=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]/C(=C(Br)\C([H])=N\N([H])c1nn2c([H])nnc2c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H]/C(=C(Br)\C([H])=N\n1c([H])nnc1[H])c1c([H])c([H])c([H])c([H])c1[H]
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[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br
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[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br
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[H][C@]1(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]([H])(Br)[C@@]([H])(Br)[C@]1([H])Br
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[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]
[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]
[ [ -0.7972273826599121, -2.975680112838745, -1.512324571609497 ], [ -0.15231949090957642, -4.256167411804199, -0.17720836400985718 ], [ 0.09037742018699646, -3.5553829669952393, 1.1562148332595825 ], [ 0.4794258177280426, -4.2821245193481445, 1.876201987266...
49
11
2
[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]
[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]
[ [ -3.3442277908325195, -2.6990902423858643, 1.2787346839904785 ], [ -3.5936331748962402, -3.1078898906707764, -0.6188955307006836 ], [ -2.4351773262023926, -2.5443687438964844, -1.4361375570297241 ], [ -2.6183619499206543, -2.7393441200256348, -2.497714042...
50
11
3
[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]
[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]
[ [ -3.2930874824523926, -2.753636360168457, 1.2787017822265625 ], [ -3.537813663482666, -3.167912244796753, -0.6182971596717834 ], [ -2.39442777633667, -2.5783188343048096, -1.4383392333984375 ], [ -2.575892925262451, -2.777078628540039, -2.499478340148926 ...
51
11
4
[H]c1c([H])c([H])c(C([H])([H])Sc2nc3[s+]c4c(c-3c3n2C([H])([H])[C@@]([H])(C([H])([H])Br)O3)C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c1[H]
[ 35, 6, 6, 1, 6, 7, 6, 6, 6, 6, 6, 1, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 16, 6, 7, 6, 16, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1, 1, 1 ]
[ [ 0.04912121593952179, -3.17533802986145, 1.542648196220398 ], [ -0.7512520551681519, -4.267123699188232, 0.12674841284751892 ], [ -0.8322145938873291, -3.4705288410186768, -1.1718412637710571 ], [ -1.3241978883743286, -4.081277370452881, -1.93568992614746...
52
12
0
[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]
[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.352653503417969, 1.8732609748840332, -0.17694449424743652 ], [ 3.943258285522461, 0.0074787139892578125, 0.15923479199409485 ], [ 3.265873432159424, -0.5961245894432068, -1.0668234825134277 ], [ 2.9839229583740234, -1.9661011695861816, -0.8898375034332...
53
12
1
[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]
[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ -3.5019731521606445, -2.2644400596618652, -0.06813017278909683 ], [ -2.8686881065368652, -0.6345946788787842, -0.9005131125450134 ], [ -3.5226380825042725, 0.5688437223434448, -0.22568818926811218 ], [ -3.1746106147766113, 1.7951021194458008, -0.83010208...
54
12
2
[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]
[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.9780261516571045, 2.2858338356018066, -0.22440063953399658 ], [ 3.4246480464935303, 0.5266380310058594, -0.8208264112472534 ], [ 4.066703796386719, -0.5393505096435547, 0.06118086725473404 ], [ 3.746664047241211, -1.8404886722564697, -0.381700992584228...
55
12
3
[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]
[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 4.059780120849609, 2.259833812713623, 0.23038071393966675 ], [ 3.4621434211730957, 0.5094196200370789, 0.8099537491798401 ], [ 4.0908966064453125, -0.5650588870048523, -0.07127737998962402 ], [ 3.7477400302886963, -1.8620591163635254, 0.36569204926490784...
56
12
4
[H]c1c([H])c([H])c2c([H])c(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])Br)c([H])c([H])c2c1[H]
[ 35, 6, 6, 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 3.08620548248291, 2.5577516555786133, -0.05876825749874115 ], [ 3.4340128898620605, 0.6602756977081299, -0.2504914700984955 ], [ 3.0163612365722656, -0.06660163402557373, 1.0234711170196533 ], [ 3.2507758140563965, -1.4544448852539062, 0.933961808681488 ...
57
13
0
[H]c1c([H])c([H])c2c(Br)n([H])nc2c1[H]
[ 35, 6, 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]
[ [ 3.6647849082946777, 0.25230833888053894, 3.545800097981555e-7 ], [ 1.9316418170928955, -0.4532988965511322, -4.109200233415322e-7 ], [ 1.7099761962890625, -1.7816932201385498, -6.929199685146159e-7 ], [ 0.4258406162261963, -2.103605031967163, 2.324800050...
58
14
0
[H]c1nc2nc(-c3c([H])c([H])c4c(c3[H])OC([H])([H])O4)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 8, 6, 8, 1, 1, 1, 1 ]
[ [ -1.2791630029678345, -2.7562787532806396, 0.17844539880752563 ], [ -1.526402473449707, -0.9005414247512817, 0.029263736680150032 ], [ -0.6460940837860107, 0.17890119552612305, 0.007444854825735092 ], [ -1.3553798198699951, 1.3312196731567383, -0.04620675...
59
14
1
[H]c1nc2nc(-c3c([H])c([H])c4c(c3[H])OC([H])([H])O4)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 8, 6, 8, 1, 1, 1, 1 ]
[ [ 1.992417335510254, 2.7324423789978027, -0.19020672142505646 ], [ 1.7738187313079834, 0.8756816983222961, -0.01619255542755127 ], [ 0.6523065567016602, 0.054028213024139404, 0.06948057562112808 ], [ 1.0495078563690186, -1.2393759489059448, 0.1104921102523...
60
15
0
[H]c1c([H])c([H])c(-c2nc3n(c2Br)C([H])([H])c2c([H])c([H])c([H])c([H])c2-3)c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]
[ [ -1.4160254001617432, -3.131488084793091, -0.10597850382328033 ], [ -0.6680994033813477, -1.414368748664856, -0.006792521104216576 ], [ -1.196805715560913, -0.1282137632369995, 0.020871669054031372 ], [ -0.1696787178516388, 0.7704978585243225, 0.030822604...
61
16
0
[H]n1nnc2c(Br)c(Br)c(Br)c(Br)c21
[ 35, 6, 6, 6, 7, 7, 7, 6, 6, 6, 35, 35, 1, 35 ]
[ [ -1.7560385465621948, -3.2244784832000732, -0.000032779389584902674 ], [ -0.8379969000816345, -1.5782160758972168, 0.00010123811080120504 ], [ -1.5600154399871826, -0.3959367275238037, 0.000060194208344910294 ], [ -0.8386511206626892, 0.8013356924057007, ...
62
17
0
[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ -1.3726136684417725, -0.7224335670471191, -2.604374408721924 ], [ -1.7810792922973633, 0.3670034408569336, -1.1475105285644531 ], [ -1.5138826370239258, 1.7058134078979492, -0.9171338081359863 ], [ -2.017845630645752, 2.0823965072631836, 0.27357220649719...
63
17
1
[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ -0.6045023202896118, -1.3730579614639282, 0.345852792263031 ], [ -1.9421051740646362, -0.10155704617500305, 0.009729355573654175 ], [ -1.8684494495391846, 1.2148542404174805, -0.42031145095825195 ], [ -3.1050868034362793, 1.7389177083969116, -0.521612763...
64
17
2
[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ 1.5798773765563965, 2.5004780292510986, -1.583195447921753 ], [ 1.8621444702148438, 1.3515605926513672, -0.13106533885002136 ], [ 1.5755289793014526, 1.4930930137634277, 1.216544508934021 ], [ 1.9589879512786865, 0.3948531150817871, 1.892061710357666 ]...
65
17
3
[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ -2.659693956375122, -2.1236886978149414, 1.4851373434066772 ], [ -2.2878129482269287, -1.0160317420959473, 0.02645471692085266 ], [ -1.8280236721038818, -1.32504141330719, -1.2428640127182007 ], [ -1.6855177879333496, -0.20524197816848755, -1.97452449798...
66
17
4
[H]c1nc2nc(C([H])([H])Sc3nc4c([H])c([H])c([H])c([H])c4o3)c(Br)n2c([H])c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 6, 7, 1, 1, 1, 6, 1, 1, 16, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1 ]
[ [ -4.43679666519165, 2.3339524269104004, 0.03331375867128372 ], [ -3.2676005363464355, 0.8731114864349365, 0.13801763951778412 ], [ -1.9258646965026855, 0.8172836303710938, 0.48243892192840576 ], [ -1.489022135734558, -0.4552929997444153, 0.431917190551757...
67
18
0
[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]
[ [ -2.783451557159424, -1.818014144897461, -1.931793451309204 ], [ -2.5530104637145996, -0.9663297533988953, -0.29023826122283936 ], [ -2.1161699295043945, -1.4629852771759033, 0.9236987829208374 ], [ -2.119889259338379, -0.48331719636917114, 1.847870349884...
68
18
1
[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]
[ [ 2.8663432598114014, 1.645179033279419, 2.1135592460632324 ], [ 2.6085660457611084, 0.8703758120536804, 0.43833670020103455 ], [ 2.1899101734161377, 1.4319193363189697, -0.7535324096679688 ], [ 2.1609745025634766, 0.4922352433204651, -1.7179549932479858 ...
69
18
2
[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]
[ [ -0.7177990674972534, -1.4192204475402832, 0.14604347944259644 ], [ -2.0908758640289307, -0.14217868447303772, 0.13657107949256897 ], [ -2.0642199516296387, 1.229162573814392, 0.327487587928772 ], [ -3.309886932373047, 1.7292016744613647, 0.21446646749973...
70
18
3
[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]
[ [ 1.7040259838104248, 2.145782947540283, -1.8943932056427002 ], [ 2.1992273330688477, 1.177828311920166, -0.3709401786327362 ], [ 2.086315155029297, 1.479576826095581, 0.9737317562103271 ], [ 2.576476573944092, 0.4682561755180359, 1.7128962278366089 ], ...
71
18
4
[H]c1oc(-c2nnc(SC([H])([H])c3nc4c([H])c([H])c([H])c([H])n4c3Br)o2)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 6, 6, 6, 6, 8, 1, 1, 1, 8 ]
[ [ -1.743461012840271, -2.1726577281951904, 1.8649176359176636 ], [ -2.215524673461914, -1.1809216737747192, 0.3496043086051941 ], [ -2.0765202045440674, -1.458561897277832, -0.9977207183837891 ], [ -2.5584769248962402, -0.4369211494922638, -1.7281289100646...
72
19
0
[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ -2.1720333099365234, -2.6637203693389893, -0.2223641276359558 ], [ -1.3311270475387573, -1.2122023105621338, -1.0438636541366577 ], [ -0.15320274233818054, -1.118969440460205, -1.757240891456604 ], [ 0.06315186619758606, 0.175165593624115, -2.12681198120...
73
19
1
[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ -4.257804870605469, -1.8850483894348145, 0.11489591747522354 ], [ -2.9351255893707275, -0.6141914129257202, 0.4429440498352051 ], [ -1.6554977893829346, -0.7419652342796326, 0.9398923516273499 ], [ -1.0580288171768188, 0.48538655042648315, 1.009198188781...
74
19
2
[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ 4.570524215698242, 1.5169193744659424, -0.020831279456615448 ], [ 3.1110520362854004, 0.46562206745147705, 0.4567033648490906 ], [ 1.9269187450408936, 0.7860128283500671, 1.086196780204773 ], [ 1.1590137481689453, -0.33548790216445923, 1.2311396598815918...
75
19
3
[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ -4.602428913116455, -1.4162715673446655, 0.13386037945747375 ], [ -3.143650531768799, -0.4104711413383484, -0.4340370297431946 ], [ -2.011659622192383, -0.766715407371521, -1.1347841024398804 ], [ -1.2209473848342896, 0.33137160539627075, -1.330294489860...
76
19
4
[H]c1sc2nc(C([H])([H])Sc3nnc([H])n3-c3c([H])c([H])c([H])c([H])c3[H])c(Br)n2c1[H]
[ 35, 6, 6, 7, 6, 7, 6, 6, 16, 1, 1, 6, 1, 1, 16, 6, 7, 7, 6, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]
[ [ 1.265885353088379, 2.795262098312378, 0.17261779308319092 ], [ 0.08352947235107422, 1.7022929191589355, -0.7910182476043701 ], [ 0.2594275176525116, 0.9158819913864136, -1.912672996520996 ], [ -0.9124035835266113, 0.29760539531707764, -2.2328078746795654...
77
20
0
[H]c1c([H])c([H])[n+](C([H])([H])c2nc3c([H])c([H])c([H])c([H])n3c2Br)c([H])c1[H]
[ 35, 6, 6, 7, 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]
[ [ -2.012885808944702, -2.97285795211792, 0.04360506683588028 ], [ -1.5665868520736694, -1.1716399192810059, -0.2557888627052307 ], [ -0.40989673137664795, -0.6186929941177368, -0.7666608691215515 ], [ -0.5032390356063843, 0.7254986763000488, -0.79528921842...
78
21
0
[H]c1nc2c([H])c([H])c(N([H])C3=NC([H])([H])C([H])([H])N3[H])c(Br)c2nc1[H]
[ 35, 6, 6, 7, 6, 7, 6, 1, 1, 6, 7, 1, 1, 1, 1, 6, 6, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1 ]
[ [ -1.4540631771087646, -2.9368960857391357, 0.015369903296232224 ], [ -1.4317207336425781, -1.0284560918807983, 0.017826970666646957 ], [ -0.23809146881103516, -0.3278079032897949, 0.019619500264525414 ], [ 0.9567155241966248, -1.0035783052444458, 0.016159...
79
21
1
[H]c1nc2c([H])c([H])c(N([H])C3=NC([H])([H])C([H])([H])N3[H])c(Br)c2nc1[H]
[ 35, 6, 6, 7, 6, 7, 6, 1, 1, 6, 7, 1, 1, 1, 1, 6, 6, 6, 7, 6, 6, 7, 6, 1, 1, 1, 1 ]
[ [ -1.43568754196167, -3.0445547103881836, 0.019701391458511353 ], [ -1.391148328781128, -1.1437016725540161, -0.08900164067745209 ], [ -0.18638861179351807, -0.46583518385887146, -0.20547933876514435 ], [ 0.9941020011901855, -1.1615365743637085, -0.2410315...
80
22
0
[H]/C(=N\n1c([H])nnc1[H])c1oc(Br)c(Br)c1[H]
[ 35, 6, 6, 8, 6, 6, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1, 35 ]
[ [ 4.813385009765625, 1.8897852897644043, 0.000010742696758825332 ], [ 3.373671531677246, 0.6979840993881226, 0.00011482959962449968 ], [ 3.4646494388580322, -0.6745508909225464, -0.00000778220419306308 ], [ 2.2488269805908203, -1.230553388595581, -0.000063...
81
22
1
[H]/C(=N\n1c([H])nnc1[H])c1oc(Br)c(Br)c1[H]
[ 35, 6, 6, 8, 6, 6, 1, 6, 7, 7, 6, 7, 7, 6, 1, 1, 1, 35 ]
[ [ -5.29294490814209, -1.0763022899627686, -0.0000055039381550159305 ], [ -3.5369791984558105, -0.43521976470947266, 0.000018605564036988653 ], [ -3.156505584716797, 0.8867962956428528, -0.0000206393378903158 ], [ -1.8272563219070435, 0.9997467398643494, 0....
82
23
0
[H]c1c([H])c(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c1-c1nc2c(Br)c([H])c(Br)c([H])c2c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.64409065246582, -0.01715749502182007, -0.24672074615955353 ], [ 6.744084358215332, -0.06474381685256958, -0.11914268881082535 ], [ 6.032848358154297, 1.1059201955795288, -0.11478657275438309 ], [ 4.632271766662598, 1.0611286163330078, -0.01941070705652...
83
23
1
[H]c1c([H])c(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c1-c1nc2c(Br)c([H])c(Br)c([H])c2c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.79365348815918, 0.005136311054229736, -0.07018949836492538 ], [ 6.890074253082275, -0.056744784116744995, -0.039118558168411255 ], [ 6.171167850494385, 1.1091810464859009, -0.045727819204330444 ], [ 4.767857074737549, 1.0538644790649414, -0.02091915346...
84
23
2
[H]c1c([H])c(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c1-c1nc2c(Br)c([H])c(Br)c([H])c2c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.80725383758545, 0.022070705890655518, 0.0009774207137525082 ], [ 6.903478622436523, -0.04705056548118591, -0.0016518504125997424 ], [ 6.180384159088135, 1.1163477897644043, 0.0006428032647818327 ], [ 4.777220726013184, 1.055741786956787, 0.000013197306...
85
23
3
[H]c1c([H])c(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c1-c1nc2c(Br)c([H])c(Br)c([H])c2c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.726661682128906, 0.03354492783546448, -0.2567252516746521 ], [ 6.825782775878906, -0.02965235710144043, -0.1477292776107788 ], [ 6.104378700256348, 1.1346955299377441, -0.16210651397705078 ], [ 4.703428268432617, 1.0785924196243286, -0.0797806903719902...
86
23
4
[H]c1c([H])c(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c([H])c([H])c1-c1nc2c(Br)c([H])c(Br)c([H])c2c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 6, 6, 1, 1, 7, 6, 1, 6, 8, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ [ 8.79455852508545, 0.06799781322479248, 0.19088736176490784 ], [ 6.892677307128906, -0.012298524379730225, 0.11395403742790222 ], [ 6.161408424377441, 1.1458487510681152, 0.13444408774375916 ], [ 4.759886741638184, 1.0770771503448486, 0.07707732170820236 ...
87
24
0
[H]c1sc(-c2nc3c(Br)c([H])c(Br)c([H])c3c([H])c2[H])c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1 ]
[ [ 5.901663303375244, 0.3424493670463562, -0.00022870728571433574 ], [ 4.016690731048584, 0.08018761873245239, -0.000028183982067275792 ], [ 3.1785802841186523, 1.1636688709259033, 0.00009736711217556149 ], [ 1.78802490234375, 0.9614600539207458, 0.00016860...
88
24
1
[H]c1sc(-c2nc3c(Br)c([H])c(Br)c([H])c3c([H])c2[H])c([H])c1[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1 ]
[ [ 5.933573246002197, -0.38893550634384155, -0.0002594910911284387 ], [ 4.031998634338379, -0.46376195549964905, 0.00041704182513058186 ], [ 3.3054800033569336, 0.6974784135818481, 0.0010521464282646775 ], [ 1.9020192623138428, 0.632935643196106, 0.00123145...
89
25
0
[H]c1c(Br)c([H])c2c([H])c3c(nc2c1Br)C([H])([H])C([H])([H])C3([H])[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1 ]
[ [ -5.521571159362793, -0.05425745248794556, 0.01913003996014595 ], [ -3.6629738807678223, 0.3575645685195923, -0.00034896680153906345 ], [ -2.7426559925079346, -0.656311571598053, -0.020917188376188278 ], [ -1.3705017566680908, -0.3497306704521179, -0.0370...
90
25
1
[H]c1c(Br)c([H])c2c([H])c3c(nc2c1Br)C([H])([H])C([H])([H])C3([H])[H]
[ 35, 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 1, 35, 6, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1 ]
[ [ -5.53087043762207, -0.059904277324676514, 0.000002885060212065582 ], [ -3.672471046447754, 0.3535534739494324, -0.000004063839242007816 ], [ -2.7511444091796875, -0.6592475771903992, -0.000004334439381636912 ], [ -1.3789458274841309, -0.3506926894187927, ...
91
26
0
[H]c1nc(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c(Br)c([H])c(Br)c2n1
[ 35, 6, 6, 6, 6, 7, 6, 7, 6, 7, 6, 1, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 35, 1 ]
[ [ -3.834155797958374, -3.3730950355529785, -0.21550306677818298 ], [ -3.259077310562134, -1.556152582168579, -0.18952606618404388 ], [ -1.9418997764587402, -1.264286756515503, -0.44552287459373474 ], [ -1.5140790939331055, 0.07112549245357513, -0.426105648...
92
26
1
[H]c1nc(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c(Br)c([H])c(Br)c2n1
[ 35, 6, 6, 6, 6, 7, 6, 7, 6, 7, 6, 1, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 35, 1 ]
[ [ -2.66972279548645, -3.899268388748169, -0.17600193619728088 ], [ -2.7059645652770996, -1.9954016208648682, -0.07402397692203522 ], [ -1.5217804908752441, -1.3006213903427124, -0.11551637947559357 ], [ -1.5350854396820068, 0.09941855072975159, -0.03846747...
93
26
2
[H]c1nc(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c(Br)c([H])c(Br)c2n1
[ 35, 6, 6, 6, 6, 7, 6, 7, 6, 7, 6, 1, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 35, 1 ]
[ [ 3.2262206077575684, 3.755021095275879, 0.23187026381492615 ], [ 3.0268750190734863, 1.8603485822677612, 0.15808120369911194 ], [ 1.7758328914642334, 1.3128535747528076, 0.3061460852622986 ], [ 1.6150856018066406, -0.07909512519836426, 0.2490433007478714 ...
94
26
3
[H]c1nc(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c(Br)c([H])c(Br)c2n1
[ 35, 6, 6, 6, 6, 7, 6, 7, 6, 7, 6, 1, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 35, 1 ]
[ [ -3.7432923316955566, -3.3992700576782227, 0.1858711540699005 ], [ -3.197334051132202, -1.5726406574249268, 0.18243345618247986 ], [ -1.8841756582260132, -1.2653260231018066, 0.4418221712112427 ], [ -1.47127103805542, 0.07505983114242554, 0.43916505575180...
95
26
4
[H]c1nc(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c(Br)c([H])c(Br)c2n1
[ 35, 6, 6, 6, 6, 7, 6, 7, 6, 7, 6, 1, 6, 6, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 1, 35, 1 ]
[ [ -2.6968090534210205, -3.882882595062256, 0.13393044471740723 ], [ -2.7082152366638184, -1.9774786233901978, 0.053149834275245667 ], [ -1.5148974657058716, -1.2988171577453613, 0.09726607799530029 ], [ -1.5105431079864502, 0.10137492418289185, 0.035472918...
96
27
0
[H]c1c(Br)c([H])c(C([H])([H])N2C([H])([H])C([H])([H])SC([H])([H])C2([H])[H])c([H])c1Br
[ 35, 6, 6, 6, 6, 6, 6, 1, 6, 7, 6, 6, 1, 1, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 1 ]
[ [ -3.8211278915405273, -2.8341827392578125, 0.7493162751197815 ], [ -3.0107674598693848, -1.1837804317474365, 0.2528756856918335 ], [ -3.6128435134887695, 0.0024153878912329674, 0.6355565786361694 ], [ -3.00882625579834, 1.1870814561843872, 0.2511676847934...
97
27
1
[H]c1c(Br)c([H])c(C([H])([H])N2C([H])([H])C([H])([H])SC([H])([H])C2([H])[H])c([H])c1Br
[ 35, 6, 6, 6, 6, 6, 6, 1, 6, 7, 6, 6, 1, 1, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 1 ]
[ [ -5.287569522857666, -1.276486873626709, 0.5132092237472534 ], [ -3.7053396701812744, -0.2809164524078369, 0.1556638777256012 ], [ -3.7283871173858643, 1.0940401554107666, 0.30885276198387146 ], [ -2.563192844390869, 1.7945146560668945, 0.0431832820177078...
98
27
2
[H]c1c(Br)c([H])c(C([H])([H])N2C([H])([H])C([H])([H])SC([H])([H])C2([H])[H])c([H])c1Br
[ 35, 6, 6, 6, 6, 6, 6, 1, 6, 7, 6, 6, 1, 1, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 1 ]
[ [ -4.583000659942627, -2.5404903888702393, 0.29310184717178345 ], [ -3.441556453704834, -1.0343202352523804, 0.06402513384819031 ], [ -3.951148748397827, 0.23361879587173462, 0.27980828285217285 ], [ -3.098367214202881, 1.3119350671768188, 0.10840626060962...
99
27
3
[H]c1c(Br)c([H])c(C([H])([H])N2C([H])([H])C([H])([H])SC([H])([H])C2([H])[H])c([H])c1Br
[ 35, 6, 6, 6, 6, 6, 6, 1, 6, 7, 6, 6, 1, 1, 16, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 35, 1 ]
[ [ -3.4598755836486816, -2.8284685611724854, 0.6590054035186768 ], [ -2.648592710494995, -1.178530216217041, 0.15825995802879333 ], [ -3.2432374954223633, 0.009751795791089535, 0.5472403168678284 ], [ -2.6407344341278076, 1.1937882900238037, 0.1573471426963...