smiles stringlengths 1 101 | y listlengths 3 3 |
|---|---|
CCC(C)(C)Br | [
2.5699000358581543,
0.504931628704071,
2.715550661087036
] |
CCCN(CCc1cccc(-c2ccccc2)c1)C(=O)C1OC(C(=O)O)=CC(N)C1NC(C)=O | [
2.3340001106262207,
0.5225687026977539,
3.595745325088501
] |
Oc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1 | [
4.940299987792969,
0.6385663747787476,
2.5634121894836426
] |
CC1(C)OCC2OC3(C4OC(C)(C)OC4CO)OC(C)(C)OC3C2O1 | [
0.8968999981880188,
0.7774520516395569,
4.821220397949219
] |
COC(=O)c1cc(C(=CCCCC(=O)SC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | [
6.075399875640869,
0.26446670293807983,
2.9730982780456543
] |
Cc1cc(COc2ccc(NC(=O)C3CN(C)CCC3C(=O)NO)cc2)c2ccccc2n1 | [
3.1340200901031494,
0.39544248580932617,
3.1454944610595703
] |
CCOC(=O)c1ccc(O)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1 | [
2.577199935913086,
0.5132005214691162,
2.49442982673645
] |
COc1cc(OC)c2c(-c3cccc(-c4ccc(C#N)cc4)c3)cc(=O)oc2c1 | [
5.015880107879639,
0.46298643946647644,
2.2460107803344727
] |
COc1cc2[nH]c(C(=O)Nc3ccc(F)cc3)cc2c(OC)c1OC | [
3.585099935531616,
0.7419030666351318,
2.1014039516448975
] |
COc1cc(F)cc(-c2ccc(C(CC(=O)O)NC(=O)C3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)c1 | [
5.293399810791016,
0.3476903438568115,
3.2661101818084717
] |
COc1cc(-c2cc(OC)c(-n3c(=O)ccc4cc(S(=O)(=O)Nc5cccnn5)ccc43)cc2F)ccc1Cl | [
5.058199882507324,
0.29294589161872864,
2.778736114501953
] |
CCCCC1(C)CC(CO)C(CCCC)(OC)OO1 | [
3.4286000728607178,
0.6888816952705383,
4.258767127990723
] |
CCCCCCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCN1CCCNCCNCCCNCC1)C2=O | [
6.0233001708984375,
0.13480506837368011,
3.369013547897339
] |
COC(=O)C1=C(c2cc3ccccc3o2)CC2CCC1N2C(=O)NCc1cccc2ccccc12 | [
5.65910005569458,
0.3941485285758972,
4.042085647583008
] |
Cc1ccccc1C=Cc1cccc(C(F)(F)P(=O)(O)O)c1 | [
4.392419815063477,
0.6475289463996887,
2.4113333225250244
] |
Nc1cc(C2CCNCC2)cc(NC2CCCC2)n1 | [
2.485300064086914,
0.7810707092285156,
2.5927882194519043
] |
CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)sc12 | [
5.187399864196777,
0.458064466714859,
2.697805404663086
] |
COC(=O)C1CCC(C)C(c2ccc(C)cc2)N1C(=O)c1ccc(C=NOCC(O)COCc2ccco2)cc1 | [
4.671219825744629,
0.21059031784534454,
3.988300085067749
] |
CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCC(=O)OC)C1 | [
2.6626200675964355,
0.6852680444717407,
2.8014795780181885
] |
O=C1Nc2ccccc2C(=O)N2C=C(c3ccc(Cl)c(Cl)c3)CC12 | [
4.201099872589111,
0.8297011256217957,
3.029803514480591
] |
CCCn1c(CN2C(=O)COc3c2cc(C)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1 | [
3.545720100402832,
0.4229365587234497,
2.8819801807403564
] |
Cc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccn2)n1 | [
3.8434200286865234,
0.7994977235794067,
2.01707124710083
] |
N=C(N)Nc1cccnc1C1CC(O)C(NC(=N)N)CC1NC(=N)N | [
-1.6713900566101074,
0.22316263616085052,
4.601746559143066
] |
CCOC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C | [
4.1498799324035645,
0.648066520690918,
2.2590410709381104
] |
CON(C)S(=O)(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C1CCCN21 | [
2.6925199031829834,
0.7025459408760071,
2.8654706478118896
] |
Cc1ccccc1-c1cc(C(OCc2cccc(F)c2)c2cncn2C)ccc1C#N | [
5.712500095367432,
0.40815067291259766,
3.0293798446655273
] |
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)NOCCO)C3c2ccccc2)cc1 | [
2.002500057220459,
0.2387177050113678,
4.165209770202637
] |
COc1cccc2cc(-c3nc4c(c(=O)n(C)c(=O)n4C)n3C)oc12 | [
1.3925000429153442,
0.5505291223526001,
2.5465521812438965
] |
CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(OC4CCCCC4)c3)C2)cc1 | [
4.647900104522705,
0.7024180293083191,
3.192328453063965
] |
N=C(O)C(N=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1 | [
3.9552700519561768,
0.4131746292114258,
3.836686849594116
] |
O=C(Nc1ccn(-c2ccccc2F)n1)C1CCC(Oc2cc(Cl)ccn2)CC1 | [
4.636099815368652,
0.6601209044456482,
2.524022102355957
] |
CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C | [
4.98061990737915,
0.4818538427352905,
2.393233299255371
] |
CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)cc2)cc1[N+](=O)[O-] | [
6.401599884033203,
0.08455295115709305,
4.053968906402588
] |
O=C(Nc1ccccc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1 | [
5.3480000495910645,
0.6571667194366455,
2.494220018386841
] |
C=CCc1ccccc1OCC(O)CNC1(C)CCCC(C(C)(C)NC(=O)CBr)C1 | [
3.9830000400543213,
0.33042633533477783,
4.0552263259887695
] |
CN(C)c1ccc(C(=S)N2CCOCC2)cc1Br | [
2.5227999687194824,
0.7747039198875427,
2.4027018547058105
] |
COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F | [
4.702899932861328,
0.6812251806259155,
2.2044737339019775
] |
CCCC(=O)N1CCC1(C)C(=O)NS(=O)(=O)c1cc2c(cc1C)CCCS2(=O)=O | [
1.310920000076294,
0.7346448302268982,
3.568575143814087
] |
Cc1noc(C)c1C(=O)N1CCC(n2cccn2)CC1 | [
1.9652400016784668,
0.8394709229469299,
2.479642868041992
] |
O=C(CCNC(=O)N1CC(=O)Nc2ccccc21)NCCc1cccc(F)c1 | [
2.042799949645996,
0.7119427919387817,
2.240717649459839
] |
CC1(C)C(=N)NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)COCC2S1(=O)=O | [
2.4943699836730957,
0.6386240720748901,
4.113741397857666
] |
O=C(O)C1CCC(OCC2CC(F)CN2C(=O)Cc2ccc(NC(=O)N3CCc4ccccc43)c(Cl)c2)CC1 | [
5.076099872589111,
0.4947114586830139,
3.5749635696411133
] |
NCCCCCCCCCCCCNc1ccn(C2CCC(CO)O2)c(=O)n1 | [
3.184799909591675,
0.3949064612388611,
3.339905261993408
] |
Cc1cc(-c2cnn(C3(CO)CCCC3)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2 | [
4.898719787597656,
0.6240538358688354,
3.510540008544922
] |
COc1cc(C=NNC(=O)C(OC)c2ccc3c(c2)OCCO3)ccc1Cl | [
2.9576001167297363,
0.605696439743042,
2.8305459022521973
] |
CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1 | [
0.7889999747276306,
0.6018890738487244,
3.1193220615386963
] |
COc1c(NC(C)=O)cc(C)cc1NC(C)=O | [
1.9204200506210327,
0.8420906662940979,
1.9614266157150269
] |
O=C1Nc2ccc(Br)cc2C12ON=C(c1ccc(Cl)cc1)N2c1cccc(Cl)c1 | [
5.759399890899658,
0.49852949380874634,
3.6043498516082764
] |
CCCc1cc(=O)oc2c(C(=O)CC)c(OCC)c3c(c12)OC(C)(C)C=C3 | [
4.92110013961792,
0.5332075357437134,
3.0980916023254395
] |
COc1cccc(CNCC(C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)c1 | [
4.679920196533203,
0.31932610273361206,
3.1172897815704346
] |
CCN(CC)C(=S)Nc1sc(C(N)=O)c(C)c1C(=O)O | [
1.8922200202941895,
0.7182239294052124,
2.517991542816162
] |
COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1 | [
3.9693000316619873,
0.43164488673210144,
2.930659294128418
] |
Cc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 | [
3.00462007522583,
0.6848103404045105,
2.078238010406494
] |
O=C(COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1 | [
2.694200038909912,
0.40849781036376953,
1.9883021116256714
] |
CC(C)(C)C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | [
3.3808999061584473,
0.7878997325897217,
2.253180503845215
] |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1 | [
4.099020004272461,
0.18108345568180084,
3.031933546066284
] |
O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)c(OCCCN3CCCCC3)c(O)c12 | [
5.9994001388549805,
0.29330435395240784,
2.4241750240325928
] |
CCc1cc(C(=O)NC2CC(C(=O)NCCOC)N(C(=O)c3coc4ccccc34)C2)n(C)n1 | [
1.5044000148773193,
0.4849483370780945,
3.4649100303649902
] |
Nc1nccc2c1ncn2C1CC(CBr)C(O)C1O | [
0.6912000179290771,
0.7053740620613098,
4.072242259979248
] |
CC(C)(C)C(=O)NC(Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O | [
3.6451001167297363,
0.5652126669883728,
2.536038875579834
] |
Cc1c(C(=O)OCC(=O)N2CCCC2=O)oc2ccccc12 | [
2.0470199584960938,
0.8108440637588501,
2.205141067504883
] |
COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1 | [
2.748800039291382,
0.14061810076236725,
2.6979126930236816
] |
COc1cn(CC(N)=O)c(CSc2nccc(C)n2)cc1=O | [
0.7329199910163879,
0.6220227479934692,
2.698474884033203
] |
CN(C)CCOc1ccc(-n2ccnc2)cc1 | [
1.8127000331878662,
0.7859095335006714,
1.9918791055679321
] |
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2-c2ccccc2)cc(OC)c1OC | [
4.893499851226807,
0.2336808741092682,
2.250678777694702
] |
CC(C)CC(NC(=O)C(CC(C)C)NOC(=O)CN(C(=O)OCc1ccccc1)P(=O)(O)O)C(=O)O | [
1.7958999872207642,
0.17362631857395172,
3.7387356758117676
] |
c1ccc(COc2ccc(OCc3ccc4ccccc4n3)cc2C2(c3ccccc3)CC3CCC2C3)cc1 | [
8.498900413513184,
0.20925377309322357,
4.1148200035095215
] |
CC(C)(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1 | [
3.933000087738037,
0.5884189605712891,
3.119699001312256
] |
CCCN(Cc1cccs1)C(=O)Nc1ccc(Br)cc1F | [
5.093800067901611,
0.7798894047737122,
2.126171350479126
] |
COc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21 | [
3.904599905014038,
0.7460137605667114,
2.048511266708374
] |
Cc1ccc(C=CC(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)cc1 | [
4.365719795227051,
0.28816092014312744,
3.270742416381836
] |
Nc1sc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 | [
7.876100063323975,
0.23235580325126648,
2.577301025390625
] |
Cc1ccccc1-c1nc(N)nc(O)c1Cl | [
2.3932199478149414,
0.7962144017219543,
2.3873579502105713
] |
CC(=O)Nc1cc(F)ccc1CN1Cc2c(c(O)c3ncccc3c2N(C)S(C)(=O)=O)C1=O | [
2.5896999835968018,
0.5890886783599854,
2.8858041763305664
] |
Cc1ccc(NC(=O)CCCOc2ccccc2)cc1S(=O)(=O)N1CCOCC1 | [
2.813620090484619,
0.6666064262390137,
2.003324508666992
] |
COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCN1CCCc3ccccc31)C2 | [
4.855999946594238,
0.5000089406967163,
2.6313936710357666
] |
C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1 | [
2.95169997215271,
0.2855953574180603,
2.7572548389434814
] |
c1ccc(-c2nc(-c3ccncc3)no2)cc1 | [
2.7985999584198,
0.6699032187461853,
1.7752684354782104
] |
O=C(NCCCO)c1cc(-c2ccco2)nc2ccccc12 | [
2.6070001125335693,
0.7096351385116577,
2.0102477073669434
] |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CC(=O)N(C)C1 | [
1.3785400390625,
0.9228450059890747,
2.6978657245635986
] |
O=C(O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 | [
7.4893999099731445,
0.19258765876293182,
2.062047243118286
] |
COc1cc(NCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc(OC)c1OC | [
4.4928998947143555,
0.4733120799064636,
2.264655590057373
] |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1N=c1[nH]nc(-c3cccc(F)c3)s1)c1c(O)ccc(C(F)(F)F)c12 | [
7.765500068664551,
0.23158502578735352,
4.026706218719482
] |
O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | [
5.520899772644043,
0.5520250797271729,
2.0291032791137695
] |
C=C(C)C1CC=C(COC(C)=O)CCC(O)C(C)=CCC=C(C)CC1 | [
5.275899887084961,
0.5587297677993774,
4.4075608253479
] |
COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC | [
3.181999921798706,
0.7835599184036255,
1.7653311491012573
] |
NS(=O)(=O)c1ccccc1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | [
2.2609000205993652,
0.36260986328125,
3.585078239440918
] |
Cc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1 | [
2.427419900894165,
0.5743147730827332,
2.9743051528930664
] |
CC(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | [
1.0750999450683594,
0.8898221850395203,
1.692887783050537
] |
CC(=O)C1=NN(c2ccccc2)C2(SC(=Cc3ccccc3)C(=O)N2c2ccccc2)S1 | [
5.574699878692627,
0.47925901412963867,
3.5769643783569336
] |
OCC1OC(n2cnc3c(NCC4=CCc5ccccc54)ncnc32)C(O)C1O | [
0.4893999993801117,
0.49185818433761597,
3.8807222843170166
] |
Cc1ccc(S(=O)(=O)N=C(CC(C)Br)N(C)C)cc1 | [
2.8173201084136963,
0.4781051576137543,
3.190983772277832
] |
O=C(c1cc2cccc(F)c2[nH]1)N1CCNCC1 | [
1.3523999452590942,
0.7988690733909607,
2.306597948074341
] |
COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)C=Cc1ccccc1F | [
4.253799915313721,
0.5812035202980042,
2.558528184890747
] |
CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1 | [
6.581200122833252,
0.16811497509479523,
3.686075210571289
] |
NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 | [
2.1967999935150146,
0.3845073878765106,
2.158905029296875
] |
O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 | [
2.5227999687194824,
0.6313971877098083,
2.3178887367248535
] |
CSc1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 | [
7.271900177001953,
0.24521900713443756,
2.3467230796813965
] |
COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 | [
3.9800000190734863,
0.6139265298843384,
2.0883703231811523
] |
Cc1ccc(C2=C(CC(=O)O)C(c3cccs3)NC(S)=N2)cc1 | [
3.872620105743408,
0.7379184365272522,
3.4553873538970947
] |
End of preview. Expand in Data Studio
nico8771/guacamol_train — cleaned GuacaMol (train split)
Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. Keep-all and
representation-agnostic: load with aromatic=True (5-class aromatic) or False
(4-class kekulized) — the flag only changes the featurized bond tensor, so this one dataset
serves both. GuacaMol (ChEMBL-24-derived) has formal charges; molecules are featurized
element-only over 12 atom types (charges recovered at decode via the partial-charge
build, like ZINC/DeFoG). ~12% of aromatic graphs don't round-trip (charges + fused rings +
pyrrole-N; cf. DiGress App. F.3) but are kept (not dropped) — the model still learns them.
Source: official GuacaMol
guacamol_v1_train.smiles(Figshare, BenevolentAI). Code: https://github.com/Nico-Conti/flow-matching-molecules (dataset/).
Schema
| column | type | description |
|---|---|---|
smiles |
string | canonical, single-fragment SMILES (post-sanitize, charges intact) |
y |
list[float] | RDKit targets, columns = logP, qed, SAS |
Pipeline
- Parse with RDKit; unparseable dropped.
- Standardize — remove stereochemistry, sanitize (charges left intact).
- Featurize element-only over atom vocab (
C,N,O,F,B,Br,Cl,I,P,S,Se,Si); atoms outside the vocab dropped. - Keep-all — every sanitized, in-vocab molecule is kept; the round-trip check is
recorded as a stat (
kept/kept_no_roundtrip), not a filter.
Bonds use 5 classes (none / single / double / triple / aromatic) when
aromatic=True, else 4 (kekulized). Targets (logP, qed, SAS) are recomputed with RDKit.
Drop / keep counts (this build)
| outcome | count |
|---|---|
kept |
1,057,274 |
kept_no_roundtrip |
215,830 |
Kept: 1,273,104 molecules.
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