Datasets:
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
mol32001 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1 | 6 | [
"mol32001\n RDKit 3D\n\n 49 54 0 0 0 0 0 0 0 0999 V2000\n 0.8606 2.1000 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3525 0.7569 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3765 0.4219 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3818 1.0285 -2... | [
"mol32001_0_2",
"mol32001_0_5",
"mol32001_0_18",
"mol32001_0_3",
"mol32001_0_25",
"mol32001_0_40"
] | [
-63912.22049833712,
-63912.187483294576,
-63912.13782112178,
-63912.03899639723,
-63912.01240223524,
-63912.01071759936
] | [
2.877387541528151,
2.9671157032207702,
3.3857553273410304,
2.8563204735546606,
2.9324609398827306,
3.4755904942794587
] | [
3.082857930661703,
3.2871549218907603,
2.9410666912808665,
2.7045963168129674,
2.437160891291569,
2.5728744953885325
] | [
2.980122736094927,
3.1271353125557653,
3.1634110093109484,
2.780458395183814,
2.68481091558715,
3.0242324948339956
] | 2.911758 | 3.120913 | 3.016336 |
mol32002 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCN4CCNC4=O)c3C[C@H]2CN1C(=O)c1ccccc1 | 2 | [
"mol32002\n RDKit 3D\n\n 47 53 0 0 0 0 0 0 0 0999 V2000\n -2.6845 -0.1068 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5777 -0.3250 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6557 0.3508 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6655 0.8253 -1... | [
"mol32002_0_2",
"mol32002_0_9"
] | [
-57783.97642123977,
-57783.77005589007
] | [
4.472706764936447,
3.463167271016573
] | [
1.8701257526845438,
3.0498935699433787
] | [
3.1714162588104955,
3.256530420479976
] | 4.47238 | 1.870507 | 3.171444 |
mol32003 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 7 | [
"mol32003\n RDKit 3D\n\n 42 47 0 0 0 0 0 0 0 0999 V2000\n -0.9523 -0.1941 2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1470 -0.6914 1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2625 0.2331 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1394 1.4116 0... | [
"mol32003_0_25",
"mol32003_0_33",
"mol32003_0_8",
"mol32003_0_0",
"mol32003_0_31",
"mol32003_0_10",
"mol32003_0_27"
] | [
-51621.594983084986,
-51621.52638151396,
-51621.52337119535,
-51621.461668684075,
-51621.41389240969,
-51621.39586131919,
-51621.386322854945
] | [
4.399460175634886,
4.23353824615333,
4.555720931297401,
6.451208317281271,
5.127472040054272,
4.713307344907662,
3.7853552967353608
] | [
3.070318531987141,
2.247745296357607,
2.1078480362848495,
0.44441768527030945,
1.8575026124744909,
2.0651909321604762,
3.3609941840113606
] | [
3.7348893538110133,
3.2406417712554685,
3.3317844837911252,
3.44781300127579,
3.4924873262643814,
3.389249138534069,
3.5731747403733607
] | 4.408368 | 2.954232 | 3.6813 |
mol32004 | COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 4 | [
"mol32004\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n 0.7223 1.3450 -2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1392 0.8450 -1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6027 -0.4061 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2635 -1.1979 -2... | [
"mol32004_0_41",
"mol32004_0_38",
"mol32004_0_27",
"mol32004_0_9"
] | [
-64598.17180756876,
-64598.14892379591,
-64598.08247625106,
-64597.99146489451
] | [
4.861294347050716,
4.531013342733786,
4.633726012703846,
5.417884504793619
] | [
1.2810210824027308,
1.6966586083217408,
1.8585258662715205,
0.8696722239255905
] | [
3.0711577147267235,
3.1138359755277634,
3.2461259394876834,
3.143778364359605
] | 4.762813 | 1.41136 | 3.087087 |
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 | [
"mol32005\n RDKit 3D\n\n 51 58 0 0 0 0 0 0 0 0999 V2000\n -1.1726 -3.9965 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3075 -2.5806 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5106 -2.0586 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4306 -2.6567 1... | [
"mol32005_0_36"
] | [
-61499.01487002819
] | [
3.775947201254894
] | [
2.827419498564268
] | [
3.301683349909581
] | 3.775947 | 2.827419 | 3.301683 |
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 | [
"mol32006\n RDKit 3D\n\n 50 56 0 0 0 0 0 0 0 0999 V2000\n -2.8132 2.1581 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7962 0.9695 0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5405 -0.1919 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3468 -0.3379 2... | [
"mol32006_0_14"
] | [
-62341.23648450994
] | [
4.944411748649145
] | [
1.8368013083891128
] | [
3.390606528519129
] | 4.944412 | 1.836801 | 3.390607 |
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 | [
"mol32007\n RDKit 3D\n\n 46 52 0 0 0 0 0 0 0 0999 V2000\n 0.7859 -2.1795 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1095 -0.9975 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1493 0.1634 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8364 0.3242 2... | [
"mol32007_0_28",
"mol32007_0_27",
"mol32007_0_4",
"mol32007_0_2"
] | [
-55806.17493564945,
-55806.12573910999,
-55806.02080748167,
-55806.013393226385
] | [
4.273064088825777,
5.605385661125183,
5.136655518414045,
5.227238404746458
] | [
2.1642359554753057,
0.8530505776434438,
1.587286800146103,
1.2561916410923004
] | [
3.218650022150541,
3.2292181193843135,
3.361971159280074,
3.2417150229193794
] | 4.446793 | 1.993899 | 3.220346 |
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 | [
"mol32008\n RDKit 3D\n\n 50 56 0 0 0 0 0 0 0 0999 V2000\n -1.7295 3.8702 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9271 2.5455 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1790 2.3996 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1261 3.2746 -0... | [
"mol32008_0_3",
"mol32008_0_15",
"mol32008_0_28",
"mol32008_0_44"
] | [
-61033.58776902686,
-61033.52258807886,
-61033.444947521195,
-61033.423323621035
] | [
4.7903614193201065,
6.7417502582102316,
2.6197877764716395,
4.89766514897201
] | [
1.659655296803976,
-0.24496594667289173,
2.3901443362192367,
1.3939765781178721
] | [
3.2250083580620412,
3.24839215576867,
2.504966056345438,
3.145820863544941
] | 4.924993 | 1.523087 | 3.22404 |
mol32009 | COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1 | 3 | [
"mol32009\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n -2.8861 -2.2078 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2021 -1.6884 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8473 -0.4046 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8035 0.2834 -2... | [
"mol32009_0_15",
"mol32009_0_4",
"mol32009_0_1"
] | [
-44793.68895101851,
-44793.600533705445,
-44793.50141772931
] | [
4.916514232754707,
6.019637134675577,
4.212815877799585
] | [
2.7431095242500305,
2.252154943344067,
3.2165974706367706
] | [
3.829811878502369,
4.135896039009822,
3.714706674218178
] | 4.950203 | 2.728221 | 3.839212 |
mol32010 | COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | 1 | [
"mol32010\n RDKit 3D\n\n 43 48 0 0 0 0 0 0 0 0999 V2000\n -1.3085 -3.6279 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6651 -2.2486 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7220 -1.7620 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4299 -2.3656 2... | [
"mol32010_0_11"
] | [
-61479.71243171986
] | [
4.105894035099482
] | [
1.8333099365263479
] | [
2.969601985812915
] | 4.105894 | 1.83331 | 2.969602 |
mol32011 | COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | 9 | [
"mol32011\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.2257 4.1996 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1957 3.2946 -0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8684 1.9938 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8181 1.6036 0... | [
"mol32011_0_4",
"mol32011_0_21",
"mol32011_0_13",
"mol32011_0_11",
"mol32011_0_19",
"mol32011_0_3",
"mol32011_0_12",
"mol32011_0_10",
"mol32011_0_17"
] | [
-34000.16243728564,
-34000.09552327857,
-34000.05356722639,
-34000.04012127534,
-34000.02519277797,
-34000.01013616786,
-34000.00505315081,
-33999.996205511845,
-33999.96801464573
] | [
5.373732584710524,
5.572535112500191,
6.7662423402071,
5.7968094319076044,
6.180209985373949,
6.78266941010952,
5.3216727435574285,
6.313522052761982,
5.407696115973522
] | [
3.3295843631058233,
2.5477318078337703,
2.5184797793626785,
2.579354763031006,
2.855034929511021,
2.3477892786249868,
2.6632231116309413,
2.6710049211978912,
3.2389868199825287
] | [
4.351658473908174,
4.0601334601669805,
4.642361059784889,
4.188082097469305,
4.517622457442485,
4.565229344367253,
3.992447927594185,
4.492263486979937,
4.323341467978025
] | 5.416417 | 3.254502 | 4.335459 |
mol32012 | COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1 | 3 | [
"mol32012\n RDKit 3D\n\n 28 30 0 0 0 0 0 0 0 0999 V2000\n -1.3738 4.1356 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2022 3.2375 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4465 2.0556 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0454 1.7512 -1... | [
"mol32012_0_19",
"mol32012_0_22",
"mol32012_0_6"
] | [
-34000.336982588626,
-34000.19447017216,
-34000.142515625215
] | [
5.5454030156106455,
5.7088188052148325,
5.28167137503624
] | [
2.907719784976507,
2.1780097395167104,
2.5393868386745453
] | [
4.226561400293576,
3.9434142723657715,
3.9105291068553925
] | 5.545901 | 2.904706 | 4.225303 |
End of preview. Expand in Data Studio
Drugs-75K Dataset
A dataset of 75,099 drug-like molecules with 558,002 conformers total.
Statistics
- Num. Molecules: 75,099
- Num. Conformers: 558,002
- Avg. Heavy Atoms: 30.56
- Avg. Rotatable Bonds: 7.53
- Num. Targets: 3 (ip, ea, chi)
- Atomic Species: H, C, N, O, F, Si, P, S, Cl
Format
Each example contains:
- name: Unique molecule identifier
- smiles: SMILES string representation
- num_conformers: Number of conformers for this molecule
- conformers: List of mol block strings (one per conformer)
- conformer_ids: List of conformer IDs from SDF
- conformer_energies: List of conformer energies
- conformer_ips: List of conformer-level ionization potentials
- conformer_eas: List of conformer-level electron affinities
- conformer_chis: List of conformer-level electronegativities
- ip, ea, chi: Molecule-level Boltzmann-averaged targets
License
The original GEOM-Drugs dataset is publicly available at https://github.com/learningmatter-mit/geom
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