Datasets:
smiles stringlengths 5 100 | y listlengths 3 3 |
|---|---|
CCCC(=O)NNC(=O)Nc1ccccc1 | [
1.6394000053405762,
0.6789166331291199,
1.6846038103103638
] |
CC(=O)NC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O | [
6.412300109863281,
0.4485098719596863,
5.0719404220581055
] |
CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC(F)C3)n2)cc1 | [
2.8817999362945557,
0.8289996385574341,
3.428926944732666
] |
Cc1cccc(CCNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)n1 | [
3.1409199237823486,
0.8304194211959839,
2.597254514694214
] |
CC1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O | [
1.6567000150680542,
0.7757302522659302,
3.7488999366760254
] |
COc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1 | [
4.439599990844727,
0.6071679592132568,
2.3332488536834717
] |
Nc1nnc(CCNC(=O)c2cccc(C3CCCNC3)c2)s1 | [
1.5598000288009644,
0.7730240225791931,
2.8789944648742676
] |
CN(C)c1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)cc1 | [
3.7502999305725098,
0.7754135131835938,
2.8322982788085938
] |
CCOC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1 | [
2.580399990081787,
0.6818211078643799,
1.9900568723678589
] |
CN1CCC2(NC(=O)NC2=O)c2ccccc21 | [
0.5612000226974487,
0.6413254141807556,
3.591233253479004
] |
Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1 | [
4.424540042877197,
0.32204875349998474,
2.560839891433716
] |
c1cncc(CN2CCCC(Nc3ncnc4c3CCNCC4)C2)c1 | [
1.636299967765808,
0.8834102749824524,
3.0066940784454346
] |
CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 | [
1.700600028038025,
0.8347219824790955,
2.819967031478882
] |
COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3)oc12 | [
4.638999938964844,
0.4951482117176056,
2.28486704826355
] |
Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1C | [
3.427340030670166,
0.7469649910926819,
1.9590632915496826
] |
CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1CCN(C2COC2)CC1 | [
3.2878000736236572,
0.7917947173118591,
2.994603395462036
] |
CC(=O)CCCCCC(NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Cl)cc2)[nH]1 | [
4.768700122833252,
0.5172316431999207,
2.927016496658325
] |
COc1ccc(Cn2ncc3[nH]c(-c4ccc(NC(=O)Nc5nc6ccc(C)cc6s5)cc4C)nc32)cc1 | [
6.353839874267578,
0.23551680147647858,
2.653881311416626
] |
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c3c(cc(C)c2O1)OCN(CCCCO)C3 | [
8.202520370483398,
0.21486897766590118,
3.9186208248138428
] |
Cc1ccc(CNC(=O)c2ccc(Cc3nc(C(=O)C(CCCCN)NC(=O)OCc4ccccc4)no3)cc2)cc1C | [
4.813940048217773,
0.14137215912342072,
3.092846393585205
] |
CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)NC2CCOCC2C(=O)NO)cc1 | [
2.929500102996826,
0.392386794090271,
3.3702456951141357
] |
O=C(CN(CCCl)CCCl)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl | [
4.197299957275391,
0.24925458431243896,
2.419761896133423
] |
CCCCCCCCCCCC=CCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C | [
4.828999996185303,
0.09774797409772873,
3.934042453765869
] |
CC(=O)n1[nH]c(=O)n(-c2ccccc2)c1=O | [
-0.012600000016391277,
0.7322081923484802,
2.4378020763397217
] |
CCCCCCCCn1c(=O)[nH]c(=O)c2[nH]c(O)nc21 | [
1.4789999723434448,
0.6680505275726318,
2.5811915397644043
] |
NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | [
3.039599895477295,
0.9145278930664062,
2.191458225250244
] |
O=C(CCN1CCC(O)CC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCC(O)CC4)cc3c(O)c2c1 | [
2.6642000675201416,
0.2777042090892792,
2.69935941696167
] |
CC(C)(O)c1cncc(-c2nc3ccc(F)cn3c2C#N)c1 | [
2.6344799995422363,
0.7885770201683044,
2.897932291030884
] |
c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1 | [
3.8759000301361084,
0.4244694411754608,
2.197920083999634
] |
FC1(F)CN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1 | [
5.7133002281188965,
0.42489323019981384,
2.9903151988983154
] |
CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 | [
3.6793999671936035,
0.798919677734375,
1.9133477210998535
] |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C=C(OC(C)=O)C(=O)C(C)(C)C5CCC43C)C12 | [
6.9644999504089355,
0.3276715874671936,
4.987286567687988
] |
O=C(CON=Cc1ccccc1OC(F)F)NC1CCCCC1 | [
3.087399959564209,
0.618610680103302,
2.327176809310913
] |
O=C1NC(CO)C(=O)Nc2c1ncn2Cc1ccccc1 | [
-0.025800000876188278,
0.738212525844574,
3.033207416534424
] |
COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)C(I)=CC(C)C(=O)NCc2ccncc2)cc1 | [
5.107100009918213,
0.2434464991092682,
3.4285569190979004
] |
CCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1 | [
12.891200065612793,
0.0595545694231987,
2.4436821937561035
] |
Cc1ccc(Cn2c(SCC(=O)NCc3ccccc3Cl)nc3ccsc3c2=O)cc1 | [
4.876619815826416,
0.3093680739402771,
2.2277393341064453
] |
COc1cccc(C=CC(=O)c2ccccc2)c1OC | [
3.599900007247925,
0.6136704087257385,
1.7751554250717163
] |
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(-c4nc(-c5ccccc5)cs4)cc32)c1C | [
5.986340045928955,
0.22812746465206146,
2.8149263858795166
] |
Cc1ccc(C(=O)NCCON=C2CC3C(C)(C(=O)O)CCCC3(C)c3cc(Br)c(C(C)C)cc32)s1 | [
6.645520210266113,
0.2861163020133972,
4.2022833824157715
] |
CS(=O)(=O)c1ccc(-c2cc(CCO[N+](=O)[O-])nn2C2CCCCC2)cc1 | [
3.2095999717712402,
0.5283241868019104,
2.6272006034851074
] |
O=C(NCc1cccc(Cl)c1)C1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1 | [
5.814199924468994,
0.39719656109809875,
2.8429689407348633
] |
COc1cc(C2C3=C(COC3=O)N(CCc3ccccn3)c3cc4c(cc32)OCO4)cc(OC)c1OC | [
3.841599941253662,
0.4472557008266449,
3.385442018508911
] |
Cc1cc(OCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)cc1NS(C)(=O)=O | [
3.0023200511932373,
0.6639968752861023,
2.81676983833313
] |
COc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1 | [
2.57450008392334,
0.8081862330436707,
2.2931509017944336
] |
O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)cc1 | [
2.116499900817871,
0.7883352637290955,
1.9651057720184326
] |
Cn1c2c(c3ccccc31)CCN1OCSCC(N)C21 | [
2.0406999588012695,
0.8058468103408813,
4.06595516204834
] |
CCOC(=O)N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 | [
2.647599935531616,
0.7961475849151611,
2.40928053855896
] |
CC1(C)N=C(c2ccccn2)C(c2ccccn2)=NC1(C)C | [
3.3257999420166016,
0.8521915674209595,
2.9903318881988525
] |
O=S(=O)(c1ccccc1)N(CCCF)c1cc2ccccc2s1 | [
4.456200122833252,
0.6589280962944031,
2.4218342304229736
] |
CC(C)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1 | [
3.626699924468994,
0.6259143352508545,
3.4549856185913086
] |
CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1 | [
2.435499906539917,
0.8077971339225769,
2.8814940452575684
] |
COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2F)c1OC | [
4.882800102233887,
0.5116814374923706,
2.9006545543670654
] |
CCN(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 | [
3.746000051498413,
0.8296530246734619,
2.69387149810791
] |
CC1=NN(c2nc(N)nc(CBr)n2)C(C)(C)C1 | [
1.7132999897003174,
0.8409054279327393,
3.4128916263580322
] |
COc1ccc(-c2ccnc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)n2)cc1F | [
2.85509991645813,
0.6035802364349365,
2.6758902072906494
] |
COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1 | [
1.5198999643325806,
0.7204968333244324,
4.083282947540283
] |
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1 | [
2.9728000164031982,
0.8190456628799438,
2.6355953216552734
] |
CC(=O)N1CCN(CC(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 | [
4.568880081176758,
0.6020893454551697,
3.373333215713501
] |
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br | [
4.473199844360352,
0.8628870248794556,
2.0252318382263184
] |
Ic1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 | [
4.5482001304626465,
0.4848025143146515,
2.3980281352996826
] |
CCc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1 | [
2.459199905395508,
0.7510485053062439,
2.1434950828552246
] |
CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N | [
4.017360210418701,
0.7803159952163696,
3.674934148788452
] |
CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O | [
1.7533999681472778,
0.7946267127990723,
2.0284225940704346
] |
Nc1ncnc2c1ncn2CCNCCN1CCOCC1 | [
-0.669700026512146,
0.6816451549530029,
2.451660633087158
] |
CS(=O)(=O)n1cc(Br)c(=O)[nH]c1=O | [
-0.8931999802589417,
0.7155956625938416,
2.8494551181793213
] |
CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)cc1Cl | [
5.895100116729736,
0.42327070236206055,
3.0867409706115723
] |
CC(C)C(CN1CCCC1)N(C)C(=O)Cc1cccc(Cl)c1 | [
3.4612998962402344,
0.8004546165466309,
2.6734049320220947
] |
FC12CNCC1(c1ccccc1)C2 | [
1.6396000385284424,
0.6872739791870117,
3.8317344188690186
] |
O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1 | [
5.548999786376953,
0.49983668327331543,
2.6890273094177246
] |
CNC(=O)OCc1c2c(n3c1C(OC(C)=O)CC3)C(=O)C(Br)=C(N)C2=O | [
1.2962000370025635,
0.6971800327301025,
3.843231439590454
] |
CC1CCC(C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 | [
5.38677978515625,
0.6371567249298096,
3.1819629669189453
] |
CN1C(=O)C2Nc3cccnc3C2N(C)C1=O | [
0.4406000077724457,
0.7045753598213196,
3.7095563411712646
] |
CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1 | [
6.445799827575684,
0.4730075001716614,
2.387969970703125
] |
CCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F | [
4.058899879455566,
0.7599471807479858,
3.2275071144104004
] |
NC1=NCC(Cc2ccc(O)cc2)N1CCC12CC3CC(CC(C3)C1)C2 | [
3.54010009765625,
0.8509855270385742,
4.448182582855225
] |
Cc1cccc2c1Sc1ccc(Cl)cc1CC2N1CCNCC1 | [
4.302020072937012,
0.829829216003418,
3.12485671043396
] |
NC(=O)Cn1cc(C=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 | [
1.3472000360488892,
0.34793180227279663,
2.4573419094085693
] |
CCOc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1 | [
3.9237000942230225,
0.750680685043335,
3.2213637828826904
] |
CC(=O)Nc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3S2)cc1 | [
5.911099910736084,
0.4222773611545563,
2.853123188018799
] |
NC(CC(=O)Nc1ccccc1)=NO | [
0.7616000175476074,
0.286426842212677,
1.9034309387207031
] |
CC(OCc1ccccc1)c1c(C#N)cncc1-c1cnc2c(c1)CCCN2C(=N)O | [
4.538449764251709,
0.469839483499527,
3.5143344402313232
] |
CN(Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1)Cc1cnn(C)c1 | [
4.677000045776367,
0.42123520374298096,
2.160677194595337
] |
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1)O2 | [
1.6867200136184692,
0.7783657312393188,
2.740770101547241
] |
COc1ccc(-c2cc(C(=O)Nc3cc(S(N)(=O)=O)ccc3C)c3ccccc3n2)cc1OC | [
4.127120018005371,
0.4308285415172577,
2.1233408451080322
] |
CC(NC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1)c1ccc2ccccc2c1 | [
7.923699855804443,
0.22161687910556793,
3.1426591873168945
] |
CC(C)=CCCC(C)C1C(O)CC2(C)C3CCC4C(C)(C(=O)O)C(O)CC(O)C45CC35CCC12C | [
5.17519998550415,
0.40009164810180664,
6.049331188201904
] |
CSCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1 | [
2.456899881362915,
0.8415025472640991,
2.7424042224884033
] |
Oc1ccc(C=Cc2c(F)cccc2F)c2cccnc12 | [
4.388999938964844,
0.7075189352035522,
2.3173727989196777
] |
Clc1ccc(CON=Cc2cccs2)cc1 | [
3.952199935913086,
0.5955814719200134,
2.1584067344665527
] |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl | [
3.275399923324585,
0.16261935234069824,
3.286139726638794
] |
COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(C)c1 | [
3.746920108795166,
0.7583568692207336,
3.0985145568847656
] |
O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F | [
3.930500030517578,
0.3558334708213806,
2.5051870346069336
] |
CCCc1nn(Cc2csc(CC)n2)c(=O)o1 | [
1.8559999465942383,
0.8156102895736694,
2.753737688064575
] |
NCCCCCC(NCCc1nc(C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12)C(=O)OCc1ccccc1 | [
5.836299896240234,
0.10552650690078735,
3.163003444671631
] |
COc1cccc(CN(C)C(=O)CN2CCN(c3nccn3C)CC2)c1 | [
1.2093000411987305,
0.7778540849685669,
2.245431900024414
] |
CCC(C)Sc1ccc(C#Cc2csc(C)n2)cn1 | [
4.136919975280762,
0.6269349455833435,
3.3180673122406006
] |
O=C(O)COc1cc2c(c(Cl)c1Cl)S(=O)(=O)C1=C2CCCC1 | [
3.5292000770568848,
0.8886953592300415,
3.2429633140563965
] |
CC1CN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1c1nsc2ccccc12 | [
4.29640007019043,
0.48125240206718445,
3.761476993560791
] |
O=C1COC(COc2ccc([N+](=O)[O-])cc2)CN1c1ccc(Cl)cc1 | [
3.059000015258789,
0.6027424931526184,
2.6227059364318848
] |
End of preview. Expand in Data Studio
nico8771/guacamol_valid — cleaned GuacaMol (valid 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_valid.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 |
66,053 |
kept_no_roundtrip |
13,515 |
Kept: 79,568 molecules.
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