smiles stringlengths 10 765 | coords listlengths 6 330 | energy listlengths 1 1 | forces listlengths 6 330 |
|---|---|---|---|
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:25][C:14]1=[C:13]([C@:20]2([C@:22]([C@@:23]([C@@:21]1([C:19]2([H:34])[H:35])[H:37])([H:39])[C:12](=[O:4])[O:10][C:18]([H:32])([H:33])[C:16]([H:28])([H:29])[N:8]=[C:6]=[O:2])([H:38])[C:11](=[O:3])[O:9][C:17]([H:30])([H:31])[C:15]([H:26])([H:27])[N:7]=[C:5]=[O:1])[H:36])[H:24] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:25][C:14]1=[C:13]([C@:20]2([C@@:22]([C@:23]([C@@:21]1([C:19]2([H:34])[H:35])[H:37])([H:39])[C:12](=[O:4])[O:10][C:18]([H:32])([H:33])[C:16]([H:28])([H:29])[N:8]=[C:6]=[O:2])([H:38])[C:11](=[O:3])[O:9][C:17]([H:30])([H:31])[C:15]([H:26])([H:27])[N:7]=[C:5]=[O:1])[H:36])[H:24] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:30][c:13]1[c:14]([c:19]([c:12]([n:9][c:11]1[H:29])[C@:27]([H:41])([c:21]2[c:17]([c:15]([c:20]([c:16]([c:18]2[H:35])[H:33])[C:24]([F:2])([F:3])[F:4])[H:32])[H:34])[N:22]([H:36])[C:10](=[O:1])[N:23]([H:37])[C@@:28]([H:42])([C:25]([H:38])([H:39])[H:40])[C:26]([F:5])([F:6])[F:7])[Br:8])[H:31] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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[H:6][C:2]([H:7])([H:8])[Si:5]([C:3]([H:9])([H:10])[H:11])([C:4]([H:12])([H:13])[H:14])[Cl:1] | [
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[H:30][c:13]1[c:14]([c:19]([c:12]([n:9][c:11]1[H:29])[C@:27]([H:41])([c:21]2[c:17]([c:15]([c:20]([c:16]([c:18]2[H:35])[H:33])[C:24]([F:2])([F:3])[F:4])[H:32])[H:34])[N:22]([H:36])[C:10](=[O:1])[N:23]([H:37])[C@@:28]([H:42])([C:25]([H:38])([H:39])[H:40])[C:26]([F:5])([F:6])[F:7])[Br:8])[H:31] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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[H:30][c:13]1[c:14]([c:19]([c:12]([n:9][c:11]1[H:29])[C@:27]([H:41])([c:21]2[c:17]([c:15]([c:20]([c:16]([c:18]2[H:35])[H:33])[C:24]([F:2])([F:3])[F:4])[H:32])[H:34])[N:22]([H:36])[C:10](=[O:1])[N:23]([H:37])[C@@:28]([H:42])([C:25]([H:38])([H:39])[H:40])[C:26]([F:5])([F:6])[F:7])[Br:8])[H:31] | [
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[H:30][c:13]1[c:14]([c:19]([c:12]([n:9][c:11]1[H:29])[C@:27]([H:41])([c:21]2[c:17]([c:15]([c:20]([c:16]([c:18]2[H:35])[H:33])[C:24]([F:2])([F:3])[F:4])[H:32])[H:34])[N:22]([H:36])[C:10](=[O:1])[N:23]([H:37])[C@@:28]([H:42])([C:25]([H:38])([H:39])[H:40])[C:26]([F:5])([F:6])[F:7])[Br:8])[H:31] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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[H:16][c:8]1[c:7]([c:10]2[c:11]([c:9]([c:12]1[C:14]([F:1])([F:2])[F:3])[H:17])[N:13]([C:6](=[S:4])[O:5]2)[H:18])[H:15] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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[H:16][c:8]1[c:7]([c:10]2[c:11]([c:9]([c:12]1[C:14]([F:1])([F:2])[F:3])[H:17])[N:13]([C:6](=[S:4])[O:5]2)[H:18])[H:15] | [
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[H:16][c:8]1[c:7]([c:10]2[c:11]([c:9]([c:12]1[C:14]([F:1])([F:2])[F:3])[H:17])[N:13]([C:6](=[S:4])[O:5]2)[H:18])[H:15] | [
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[H:30][c:13]1[c:14]([c:19]([c:12]([n:9][c:11]1[H:29])[C@:27]([H:41])([c:21]2[c:17]([c:15]([c:20]([c:16]([c:18]2[H:35])[H:33])[C:24]([F:2])([F:3])[F:4])[H:32])[H:34])[N:22]([H:36])[C:10](=[O:1])[N:23]([H:37])[C@@:28]([H:42])([C:25]([H:38])([H:39])[H:40])[C:26]([F:5])([F:6])[F:7])[Br:8])[H:31] | [
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[H:4][C:2]([H:5])([H:6])[O:1][H:3] | [
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