smiles stringlengths 3 100 | y listlengths 3 3 |
|---|---|
Cc1cc2c(c3oc(CCCC#N)cc13)C(=O)c1c(O)cccc1C2=O | [
4.06850004196167,
0.5652006268501282,
2.7766811847686768
] |
C=CCN1C(=O)C(=NNC(=S)NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc21 | [
0.47049999237060547,
0.1338309794664383,
4.2954792976379395
] |
O=C1C(=Cc2ccc(F)cc2)CCOc2c1ccc1ccccc21 | [
5.027699947357178,
0.5883845686912537,
2.1886751651763916
] |
CC(C)CNc1cc(NCC(C)C)nc(NCC(C)C)n1 | [
3.680299997329712,
0.6480792164802551,
2.5355682373046875
] |
CN1CCN(CCCOc2ccc(N3C(=O)C(=Cc4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1 | [
5.809199810028076,
0.09544187039136887,
2.554759979248047
] |
COc1ccc2ccccc2c1C1CC1NC(C)=O | [
2.840399980545044,
0.9154931902885437,
2.7894577980041504
] |
Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1 | [
1.8577200174331665,
0.7231536507606506,
2.24699330329895
] |
Cc1ccc(NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1 | [
3.186619997024536,
0.54462730884552,
2.038125514984131
] |
CCCNC(=O)c1ccc2c(c1)N=C(C)c1c(C)ccc(C)c1S2 | [
5.048540115356445,
0.8507527112960815,
2.6535165309906006
] |
COc1ccc(Cn2ccn(CC(=O)Nc3cc(C)ccc3C)c(=O)c2=O)cc1 | [
2.3224399089813232,
0.6518610715866089,
2.134206771850586
] |
Cn1nccc1C(=O)NN=Cc1c(O)ccc2ccccc12 | [
2.042799949645996,
0.5728461146354675,
2.372246503829956
] |
CCOC(=O)Nc1cc(N)c2c(n1)NC(C)C(c1ccccc1)=N2 | [
3.1670000553131104,
0.8042813539505005,
3.293760061264038
] |
Cn1nc(N)c2ncc(C(Cl)(Cl)Cl)nc21 | [
1.7721999883651733,
0.7379202246665955,
3.178144931793213
] |
CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(O)c1nccs1 | [
3.732599973678589,
0.3542221784591675,
3.6237242221832275
] |
CON=C1C2CC(C)CC1C(c1cccc(Cl)c1)NC2c1cccc(Cl)c1 | [
6.043700218200684,
0.6338576078414917,
4.585494041442871
] |
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCNC(=N)N | [
3.7996699810028076,
0.08051017671823502,
2.9612839221954346
] |
Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1 | [
2.672800064086914,
0.8972513675689697,
2.14035701751709
] |
COc1cc(OC)c2c(=O)c3c([nH]c2c1)CCCC3 | [
2.424099922180176,
0.9007546901702881,
2.3746745586395264
] |
O=C(OC1CC2CC1C1CCCCN1C2=O)N1CCC(c2ccccc2)CC1 | [
3.792099952697754,
0.7818703651428223,
4.350846290588379
] |
CCCCCCCCCCCCCCCCCCP(=O)(O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 | [
14.939800262451172,
0.08034928143024445,
4.808168888092041
] |
O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21 | [
2.9834001064300537,
0.5752116441726685,
2.454681396484375
] |
CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 | [
5.530200004577637,
0.5508942604064941,
2.0284862518310547
] |
Cc1ccc(OCC(=O)OCC(=O)c2ccccc2)cc1C | [
3.10834002494812,
0.6071754097938538,
1.6927528381347656
] |
CCC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O | [
-0.4000000059604645,
0.4916676878929138,
3.1767337322235107
] |
CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccn1 | [
3.025899887084961,
0.9090043902397156,
3.440042734146118
] |
COc1ccc(C(=O)N2CCc3[nH]c(=NC(C)c4ccc(C(F)(F)F)cc4)n(OC)c(=O)c3C2)c(OC)n1 | [
2.52620005607605,
0.5215669870376587,
3.7347826957702637
] |
NC(c1csc(Nc2ccccn2)n1)c1ccccc1Cl | [
3.9832000732421875,
0.7637805342674255,
2.7842342853546143
] |
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCc2ccccn2)CC(C(=O)N2CCCCC2)C31C | [
3.569000005722046,
0.46198776364326477,
3.8797380924224854
] |
COc1ccc(-c2sc(-c3ccc(Cl)cc3)nc2O)cc1 | [
4.844699859619141,
0.7509055733680725,
2.059924364089966
] |
CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(C)cc2)CC1 | [
3.8528199195861816,
0.4324796199798584,
2.841071128845215
] |
Cc1ccc(Cl)cc1NC(=O)c1nc(C)c(C)nc1C(=O)NCCC(C)C | [
4.083459854125977,
0.7802839279174805,
2.329615831375122
] |
CCCOC1CC(O)CC(CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(O)=Nc3ccccc3)c2C(C)C)O1 | [
8.403599739074707,
0.13710252940654755,
3.9610800743103027
] |
Cc1ccc(S(=O)(=O)N2CC3C(=O)CC(c4ccccc4)N(S(=O)(=O)c4ccccc4C)C3CC2c2ccccc2)cc1 | [
5.828939914703369,
0.27268290519714355,
3.781834602355957
] |
CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl | [
2.089099884033203,
0.5713362693786621,
2.9403460025787354
] |
O=C(NCCCN1CCOCC1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1 | [
1.4637000560760498,
0.7663914561271667,
2.3882288932800293
] |
CCCC1(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)CCCCCCC1 | [
5.014800071716309,
0.7283101677894592,
2.736804723739624
] |
O=C(O)Cc1ccc2onc(-c3ccc(Cl)cc3)c2c1 | [
3.7753000259399414,
0.7961350083351135,
2.0496129989624023
] |
COc1cccc(NC(=O)NNC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)c1 | [
2.271199941635132,
0.6057356595993042,
2.3511276245117188
] |
Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1Cl | [
2.287440061569214,
0.60582035779953,
2.327455520629883
] |
CCCCCCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl | [
5.522799968719482,
0.5860632658004761,
2.6748955249786377
] |
Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccncc1 | [
4.941319942474365,
0.7613801956176758,
1.9750005006790161
] |
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl | [
4.2597198486328125,
0.689803421497345,
2.3979995250701904
] |
O=C1Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1 | [
2.2490999698638916,
0.7083160281181335,
2.343787908554077
] |
O=C1N=C(N2CCOCC2)CN1c1ccc(Br)cc1 | [
2.119800090789795,
0.7948489785194397,
2.6099634170532227
] |
Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCNCC2)cc1Cl | [
5.4740400314331055,
0.34962454438209534,
3.157647132873535
] |
CN1C(=O)C(c2c(O)[nH]c3ccccc23)=NC1=S | [
1.4194999933242798,
0.7609500288963318,
2.8911499977111816
] |
O=C(COCC(F)(F)F)Nc1nncs1 | [
1.0555000305175781,
0.8554646968841553,
2.563767671585083
] |
CCCCC12C3CC4C5C(C)C(C6OC(=O)C(C)=C6OC)OC5(O3)C1C(O)CN42 | [
1.5859999656677246,
0.6961658000946045,
7.193943023681641
] |
CCN(CC)C(=N)C(C#N)=NNc1ccc(C)cc1 | [
2.605570077896118,
0.48341628909111023,
2.7038140296936035
] |
O=S(=O)(c1ccc(Br)cc1)N1CCN(c2noc3ccccc23)CC1 | [
3.1012001037597656,
0.6492162346839905,
2.12868595123291
] |
O=C(C=Cc1ccc(SCCCCCCN2CCCCC2)cc1)c1ccccc1 | [
6.721099853515625,
0.1783878654241562,
2.1226181983947754
] |
NCC(=O)NCC(=O)NCC(=O)O | [
-2.7379000186920166,
0.3735857307910919,
2.020616292953491
] |
OC1=NC(=Cc2cnn3c(=NC4CC4)nc(OCc4cccc(O)n4)[nH]c23)C(O)=N1 | [
1.0250999927520752,
0.48896822333335876,
4.181621551513672
] |
CC(CNc1cc(Nc2cc(Cl)ccc2F)nc2c(C=C3N=C(O)N=C3O)cnn12)N1CCOCC1 | [
3.622999906539917,
0.3756842315196991,
3.8608505725860596
] |
CCC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1COC | [
5.195199966430664,
0.4646877646446228,
3.118955373764038
] |
O=C(Cn1sc2ccccc2c1=O)NCc1cn(CSc2ccccc2)nn1 | [
2.7207000255584717,
0.47304537892341614,
2.754462718963623
] |
COc1cc(-c2csc3ccccc23)cc(C=O)c1O | [
4.09499979019165,
0.7366278171539307,
2.275268793106079
] |
CC[Si](CC)(c1ccc(O)cc1)c1ccc(O)cc1 | [
2.7005999088287354,
0.8402133584022522,
2.7086048126220703
] |
COP(=O)(Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(N(C)C)c1)OC | [
6.01039981842041,
0.27135908603668213,
2.720867156982422
] |
COc1cc2oc(Cc3cc(OC)c(OC)cc3OCC=Cc3ccccc3)c(-c3ccccc3)c2cc1O | [
7.514200210571289,
0.20462869107723236,
2.6658883094787598
] |
CCC(C(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1cccc(C)c1 | [
5.497739791870117,
0.664034366607666,
2.451509952545166
] |
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CO)CC3)c(F)cc2c1=O | [
0.8145999908447266,
0.8024803996086121,
2.4868788719177246
] |
Cc1c(-c2ccnc(C(F)(F)F)c2)c(=O)c(C(O)=NCc2ccc(S(C)(=O)=O)cn2)cn1C(C)C | [
4.121719837188721,
0.39575836062431335,
3.257437229156494
] |
CCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)C2CC=C(C)CC12 | [
7.393400192260742,
0.4246338903903961,
3.989190101623535
] |
CC(C)[S+]([O-])CCCCCN=C=S | [
2.416599988937378,
0.2851853668689728,
4.584672927856445
] |
CC(C)Cc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 | [
2.9532999992370605,
0.813871443271637,
2.777639865875244
] |
COc1ccccc1NC(=O)NC1COC(C)(C)OC1c1ccccc1 | [
3.7095000743865967,
0.8762153387069702,
2.964552164077759
] |
CCOC(=O)C1(O)CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)O1 | [
3.085400104522705,
0.8532283902168274,
3.539503335952759
] |
CCOC(=O)c1cnc(CN)c2cc(OC)c(OC)c(OC)c12 | [
1.8960000276565552,
0.8123896718025208,
2.476440906524658
] |
O=C(Nc1ccccc1C(=O)O)c1ccc(C(=O)c2ccc3ccccc3c2)cc1 | [
5.021299839019775,
0.464828759431839,
1.8051177263259888
] |
CCc1ccc(C(=O)NCC2CCCN2CC)o1 | [
2.0560998916625977,
0.8696877360343933,
2.6770243644714355
] |
COc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1 | [
4.139999866485596,
0.5090795159339905,
2.1789567470550537
] |
CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 | [
4.39769983291626,
0.49486714601516724,
2.7272610664367676
] |
CN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCOCC1 | [
4.263579845428467,
0.6710864901542664,
3.3863279819488525
] |
CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 | [
4.176300048828125,
0.7529553174972534,
2.364590644836426
] |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cc1 | [
9.082619667053223,
0.14068222045898438,
2.9281153678894043
] |
Cc1cc(-c2ccccc2)nc2sc(C(=O)N3CCOCC3)c(N)c12 | [
3.326319932937622,
0.7672297358512878,
2.237595558166504
] |
CC(C)c1ccc(C=CC(=O)N2CCCCCC2)cc1 | [
4.225800037384033,
0.7534979581832886,
1.881015419960022
] |
O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(CC(=O)N2CCCC2)CC1 | [
2.0144999027252197,
0.7991371154785156,
2.061302900314331
] |
Cc1cccc2nc(NC(=O)c3ccnc(C(F)(F)F)c3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12 | [
4.682219982147217,
0.46998485922813416,
3.4931960105895996
] |
Cc1nccc(OCc2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)n1 | [
3.335020065307617,
0.7137632966041565,
2.550246000289917
] |
COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccc(C#N)c4)c3oc2c1OC | [
4.519279956817627,
0.44101575016975403,
2.590451717376709
] |
Cc1ncc(C(CN=C(O)c2cccc(Cl)c2Cl)N2CCC(=O)CC2)cn1 | [
3.8026199340820312,
0.6026456356048584,
3.4199891090393066
] |
COc1ccc(C(=O)CCc2ccccc2)cc1OC1CCOC1 | [
3.6784000396728516,
0.7282177805900574,
2.436824083328247
] |
N=C(N)NCCCC(NC(=O)c1cccs1)C(=O)NC(CCCCN)C(=O)NC(C(N)=O)c1ccc(OCc2ccccc2)cc1 | [
1.6453700065612793,
0.05390636995434761,
3.6720032691955566
] |
Nc1ncnc(NC(CO)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#Cc1ccc(F)cn1 | [
3.4907000064849854,
0.2959142029285431,
3.4736111164093018
] |
CC=Cc1ccc(OCCNCc2ccccc2)c(OC)c1 | [
3.896899938583374,
0.7496895790100098,
1.8829278945922852
] |
COc1ccc(C=CC(=O)c2cccc(F)c2)cc1 | [
3.7304000854492188,
0.6151178479194641,
1.698700189590454
] |
CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 | [
4.331999778747559,
0.5311881303787231,
2.53595232963562
] |
COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cccnc43)cc1)cn2C(=O)N(C)C | [
4.290019989013672,
0.2664538621902466,
2.7251951694488525
] |
O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC4CC3CN4)c(F)cc2c1=O | [
2.0517001152038574,
0.6798188090324402,
4.264151573181152
] |
c1csc(CNc2nccc3[nH]c4ccccc4c23)c1 | [
4.389699935913086,
0.5836703777313232,
2.2704195976257324
] |
CCN(CC)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21 | [
3.3975000381469727,
0.5734939575195312,
2.4649667739868164
] |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C=NNc1nc2ccccc2c(=O)[nH]1)=NNc1nc2ccccc2c(=O)[nH]1 | [
1.3835999965667725,
0.06839557737112045,
4.472083568572998
] |
COc1ccc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccccc4)o3)CC2)cc1S(=O)(=O)NCCNC(C)=O | [
4.265600204467773,
0.2513345181941986,
2.9924209117889404
] |
CCC(C)(C)n1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C2CCCCC2)CC1 | [
3.9238998889923096,
0.6516901850700378,
3.0854790210723877
] |
CC(C)(C)S(=O)(=O)N1CC2CCC=CCC=C2C1CCO | [
2.4639999866485596,
0.8143671154975891,
4.1822285652160645
] |
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccnc4N)c3)cc2C(F)(F)F)CC1 | [
4.028120040893555,
0.41365930438041687,
2.548586845397949
] |
Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)NCc2ccccc2Cl)cc1 | [
4.808199882507324,
0.6194006204605103,
2.298922300338745
] |
O=C(O)c1ccc2c(C(=O)O)c(O)ccc2c1 | [
1.9417999982833862,
0.7349827289581299,
1.9353625774383545
] |
End of preview. Expand in Data Studio
nico8771/guacamol_test — cleaned GuacaMol (test 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_test.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 |
197,959 |
kept_no_roundtrip |
40,747 |
Kept: 238,706 molecules.
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