name stringlengths 4 8 | smiles stringlengths 29 292 | num_conformers int64 1 232 | conformers listlengths 1 232 | conformer_ids listlengths 1 232 | conformer_energies listlengths 1 232 | conformer_ips listlengths 1 232 | conformer_eas listlengths 1 232 | conformer_chis listlengths 1 232 | ip float64 0.25 11.9 | ea float64 -3.3 5.63 | chi float64 1.17 6.88 |
|---|---|---|---|---|---|---|---|---|---|---|---|
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mol32002 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 | 2 | [
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mol32003 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 7 | [
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mol32004 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 4 | [
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mol32005 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1 | 1 | [
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mol32006 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1 | 1 | [
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mol32007 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1 | 4 | [
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mol32008 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1 | 4 | [
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mol32009 | COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1 | 3 | [
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mol32010 | COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 1 | [
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mol32011 | COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | 9 | [
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mol32012 | COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1 | 3 | [
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mol32013 | COC(=O)[C@H](CC(C)C)NC(=O)CCc1nnc(COc2ccccc2)o1 | 13 | [
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mol32014 | COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12 | 18 | [
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mol32015 | COC(=O)[C@H](CC(C)C)NCc1cccc(CN[C@@H](CC(C)C)C(=O)OC)c1 | 22 | [
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3.841803298892046,
3.6315350890145055,
4.026719269157184,
3.7896212950363406,
4.031258161365258
] | 4.876152 | 2.721808 | 3.79898 |
mol32103 | COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(CCO)CC1 | 2 | [
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3.4036423325524083,
2.621886786815594
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4.562083870172501,
4.430588856339455
] | 5.742145 | 3.371063 | 4.556604 |
mol32104 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1C[C@@H](C)C[C@H](C)C1 | 1 | [
"mol32104\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -2.8083 -4.5200 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7633 -3.1565 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3975 -2.9099 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0369 -3.7258 0... | [
"mol32104_0_20"
] | [
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] | [
5.552608820791647
] | [
2.4760726720123785
] | [
4.014340746402013
] | 5.552609 | 2.476073 | 4.014341 |
mol32105 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C(N)=O)CC1 | 4 | [
"mol32105\n RDKit 3D\n\n 29 31 0 0 0 0 0 0 0 0999 V2000\n -2.5595 -4.3970 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8506 -3.0095 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8327 -2.7008 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6721 -3.4633 -0... | [
"mol32105_0_1",
"mol32105_0_9",
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] | [
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] | [
5.7100261598825455,
5.645221480728651,
5.4888209283381,
5.833145731689001
] | [
3.00871804356575,
3.0337937056974624,
3.0910693585828994,
2.559730836750532
] | [
4.359372101724148,
4.339507593213057,
4.2899451434605,
4.1964382842197665
] | 5.687068 | 3.01683 | 4.351949 |
mol32106 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C)CC1 | 5 | [
"mol32106\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n -2.3314 3.6523 3.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9460 2.5241 3.1476 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3471 2.1482 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3907 2.7299 1... | [
"mol32106_0_16",
"mol32106_0_14",
"mol32106_0_10",
"mol32106_0_2",
"mol32106_0_11"
] | [
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] | [
6.123683959245682,
5.21052453219454,
5.419840624927019,
6.43745296299312,
5.9386067390441895
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1.8571189731374034,
3.0454584151520976,
3.0371566027388326,
2.286586484311556,
2.730322688817978
] | [
3.9904014661915426,
4.127991473673319,
4.228498613832926,
4.362019723652338,
4.334464713931084
] | 5.696691 | 2.463901 | 4.080296 |
mol32107 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 | 7 | [
"mol32107\n RDKit 3D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n -5.0101 1.1303 3.5182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6179 0.5792 2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7981 -0.7371 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5455 -1.4378 2... | [
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"mol32107_0_22",
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"mol32107_0_5",
"mol32107_0_4"
] | [
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] | [
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5.488451525568962,
5.851693019270897,
5.678188773992588,
6.543735393883253,
6.00872392058227
] | [
2.2543358206748962,
2.7644306033907924,
3.2557887554139597,
2.875179237125849,
2.9756185442238348,
2.7449147045626887,
2.948853617912391
] | [
4.566673319041001,
4.3515665799386625,
4.372120140491461,
4.363436128198373,
4.326903659108211,
4.644325049222971,
4.4787887692473305
] | 6.741598 | 2.334308 | 4.537953 |
mol32108 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2F)CC1 | 10 | [
"mol32108\n RDKit 3D\n\n 33 36 0 0 0 0 0 0 0 0999 V2000\n -4.5456 4.2363 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3340 2.8542 0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8676 2.3928 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6907 2.9633 -1... | [
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"mol32108_0_29"
] | [
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5.847425669431686,
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6.430125066639448,
5.907511556149984,
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6.850310897832969,
5.258277392385935,
5.386914682385395,
6.428308221700718,
6.411778071516892
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2.4885378450198914,
3.0160352379098185,
2.24719988405559,
2.7545391440362437,
2.97925218045566,
2.6091789722413523,
2.7220369994684006,
2.8822828412085073,
2.4086748182744486,
2.499596068264509
] | [
4.167981757225789,
4.611612515152956,
4.338662475347519,
4.331025350093114,
4.456239217517577,
4.729744935037161,
3.9901571959271678,
4.134598761796951,
4.418491519987583,
4.4556870698907005
] | 6.118525 | 2.63216 | 4.375343 |
mol32109 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2ccccc2OC)CC1 | 5 | [
"mol32109\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n -0.9741 3.7186 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8045 2.6184 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7134 2.8284 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8396 3.8700 -0... | [
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"mol32109_0_13",
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"mol32109_0_16"
] | [
-42645.05916462361,
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-42644.88801068335
] | [
5.969079041482473,
5.714658376571606,
5.360829144716263,
5.676468998193741,
5.2716910958261
] | [
2.55219966173172,
2.4143627047524205,
2.440889933699509,
2.7265744447649922,
2.7053712427659775
] | [
4.260639351607097,
4.064510540662013,
3.900859539207886,
4.2015217214793665,
3.9885311692960386
] | 5.959216 | 2.54892 | 4.254068 |
mol32110 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCSCC1 | 3 | [
"mol32110\n RDKit 3D\n\n 26 28 0 0 0 0 0 0 0 0999 V2000\n -0.6684 -4.1435 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0642 -2.8145 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1684 -2.7530 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7580 -3.7357 -0... | [
"mol32110_0_19",
"mol32110_0_15",
"mol32110_0_10"
] | [
-42560.99932999884,
-42560.98382307564,
-42560.946090452126
] | [
6.088051608203386,
5.720247742530773,
6.246627503634954
] | [
2.7031608492179657,
3.8816591888680705,
3.3056941211252706
] | [
4.395606228710676,
4.800953465699422,
4.7761608123801125
] | 5.97975 | 3.133701 | 4.556726 |
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