smiles stringlengths 9 73 | y listlengths 3 3 |
|---|---|
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1 | [
5.050600051879883,
0.7319008708000183,
2.084094524383545
] |
CC1CC(C)CC(Nc2cncc(-c3nncn3C)c2)C1 | [
3.1136999130249023,
0.9411116242408752,
3.4320037364959717
] |
N#Cc1ccc(-c2ccc(OC(C(=O)N3CCCC3)c3ccccc3)cc2)cc1 | [
4.967780113220215,
0.6261045336723328,
2.470632553100586
] |
CCOC(=O)C1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1 | [
4.000219821929932,
0.7162244915962219,
2.822753429412842
] |
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C(O)C(C#N)C12CCCCC2 | [
4.807260036468506,
0.7342691421508789,
3.805095911026001
] |
CCN(CC)C(C)(CC)C(O)c1cscc1Br | [
4.054500102996826,
0.8544618487358093,
4.276855945587158
] |
COc1ccc(C(=O)N(C)C(C)CC(N)=NO)cc1O | [
0.9977999925613403,
0.32273200154304504,
2.852316379547119
] |
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1 | [
2.334700107574463,
0.6867867112159729,
2.6278574466705322
] |
Cc1c(C=Nc2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N | [
4.281300067901611,
0.5036973357200623,
3.0739352703094482
] |
CC1CN(C(=O)c2cc(Br)cn2C)CCC1N | [
1.5968999862670898,
0.8562042713165283,
3.2915866374969482
] |
CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1 | [
5.80757999420166,
0.5421262979507446,
3.1732022762298584
] |
Cc1ccc2nc(SC(C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1 | [
3.417419910430908,
0.6588013768196106,
2.692305564880371
] |
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1 | [
2.3794000148773193,
0.8726164698600769,
2.7331998348236084
] |
Cc1ccccc1C(=O)N1CCC2(CC1)CC(c1ccccc1)C(=O)N2C | [
3.61572003364563,
0.8187136650085449,
3.3503522872924805
] |
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1 | [
1.8118000030517578,
0.7819128632545471,
3.0775671005249023
] |
CC(C)Cc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1 | [
0.6129999756813049,
0.5154656171798706,
3.1125333309173584
] |
Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1 | [
4.225039958953857,
0.6010761857032776,
2.42903733253479
] |
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1 | [
2.1621999740600586,
0.7973995804786682,
2.0379152297973633
] |
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C | [
3.3920199871063232,
0.3360925018787384,
2.6221776008605957
] |
CC(C)C(Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1 | [
3.8036000728607178,
0.8132683038711548,
2.940469264984131
] |
CCN(CC)C(=O)CC(C)NC(C)c1cccc(F)c1F | [
3.262399911880493,
0.8377314209938049,
3.0749123096466064
] |
Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2 | [
3.811039924621582,
0.7136614918708801,
2.5456862449645996
] |
O=C(NCCNC(=O)N1CC2CC=CCC2C1)c1cccnc1 | [
1.4190000295639038,
0.6518361568450928,
3.194352149963379
] |
O=c1n(CCO)c2ccccc2n1CCO | [
-0.21240000426769257,
0.7516963481903076,
2.1086347103118896
] |
COC(=O)Cc1csc(NC(=O)Cc2coc3cc(C)ccc23)n1 | [
3.0944199562072754,
0.7193883061408997,
2.308817148208618
] |
Cc1ccc(N2CCC(NS(=O)(=O)c3ccccc3C)C2=O)cc1C | [
2.69566011428833,
0.913741946220398,
2.595621109008789
] |
CCC(C)CC(C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1 | [
1.4169000387191772,
0.7442311644554138,
2.906806468963623
] |
CC(=O)Nc1c2n(c3ccccc13)CC(C)(C(=O)NC1CCCCC1)N(C1CCCCC1)C2=O | [
4.595799922943115,
0.6938903331756592,
3.1983611583709717
] |
N#Cc1ccncc1NCC1CC12CCc1ccccc12 | [
3.269279956817627,
0.9349017143249512,
3.918602228164673
] |
Cc1cccn2c(=O)c(C(=O)NCC3CCOC3C(C)C)cnc12 | [
1.7938200235366821,
0.9281163811683655,
3.4490861892700195
] |
CNC(=O)c1ccc(C=CC(=O)Nc2c(C)cc(C)nc2Cl)cc1 | [
3.363339900970459,
0.6601699590682983,
2.239471912384033
] |
CC1=C(CNC(=O)c2cc(-c3ccccc3)nc3c2CNN3C(C)C)CN=N1 | [
3.451200008392334,
0.8373244404792786,
3.350933313369751
] |
CC(NC(=O)COC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1 | [
3.7737998962402344,
0.641261637210846,
2.257847785949707
] |
CCc1ccc(N(Cc2ccc(C)s2)C(=O)c2ccc(=O)n(C)n2)cc1 | [
3.559619903564453,
0.6927908658981323,
2.398371934890747
] |
CCOC(=O)c1nnc2ccccc2c1N1CCC(N(CC)CC)C1 | [
2.7269999980926514,
0.7525040507316589,
2.9902961254119873
] |
Cc1ccc(C#N)cc1S(=O)(=O)NCc1ccnc(OC(C)(C)C)c1 | [
2.9175000190734863,
0.8859809041023254,
2.4586682319641113
] |
O=C(OC1CCOC1)C1(c2ccc(Cl)c(Cl)c2)CCC1 | [
3.7472000122070312,
0.7970806360244751,
2.9338674545288086
] |
CCCNC1COCC1C(=O)NCc1cscc1C | [
1.6873199939727783,
0.8345718383789062,
3.5020577907562256
] |
O=C(NCc1nccc2ccccc12)c1ccc[nH]c1=O | [
1.8530999422073364,
0.7680249214172363,
2.158780097961426
] |
CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1 | [
2.4523000717163086,
0.7996664047241211,
2.276808261871338
] |
O=[N+](O)c1c(Nc2cccc3ncccc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1 | [
4.547999858856201,
0.41680923104286194,
2.6164863109588623
] |
O=C(CCCO)Nc1ccc(F)cc1F | [
1.6757999658584595,
0.8022630214691162,
1.7280306816101074
] |
NC(=O)CCOc1ccc(NC(=O)CC2CCc3ccccc32)cc1 | [
2.9993999004364014,
0.8140889406204224,
2.459113836288452
] |
COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1 | [
2.181040048599243,
0.9143568277359009,
1.9120490550994873
] |
CC(=O)c1c(O)cccc1COc1ccccc1 | [
3.173799991607666,
0.8374728560447693,
1.8104199171066284
] |
CCn1cc(S(=O)(=O)N2CCCCCC2c2cc(-c3ccc(F)cc3)no2)cn1 | [
4.0030999183654785,
0.625490665435791,
3.001570224761963
] |
COC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccc(Br)cn1)C(F)(F)F | [
3.7709999084472656,
0.517962634563446,
2.960129499435425
] |
Cc1[nH]c2ccc(C(=O)Nc3cc(C(C)(C)C)nn3-c3ncccn3)cc2c1C | [
4.310239791870117,
0.5472752451896667,
2.5228512287139893
] |
Cc1noc(C)c1CC(C)C(=O)NC(C)C1CCCCC1 | [
3.555039882659912,
0.9025330543518066,
3.1663215160369873
] |
CCn1cc(C(=O)NC2CC(=O)N(C)C2)c(C(C)C)n1 | [
0.9868999719619751,
0.8927022814750671,
3.1003880500793457
] |
COc1cccc(-c2cncc3ccccc23)c1C(=O)N(C(C)C)C(C)C | [
5.169400215148926,
0.6287330985069275,
2.3940343856811523
] |
COc1ccc(C(C)NC(=O)Cc2cccc3ccccc23)cc1 | [
4.2683000564575195,
0.7625341415405273,
2.1218409538269043
] |
O=C1CC(c2nc(-c3cccnc3)no2)CN1c1cccc(Cl)c1 | [
3.305500030517578,
0.7310808300971985,
2.688926935195923
] |
CC1CCCN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2[N+](=O)O)C1 | [
3.8113999366760254,
0.7088956236839294,
2.8777644634246826
] |
C=CCN(C(=O)CC=Cc1ccc(C)cc1)C1CCS(=O)(=O)C1 | [
2.600019931793213,
0.7520497441291809,
3.079857349395752
] |
O=C(CSc1nnc(-c2cccc([N+](=O)O)c2)o1)Nc1nncs1 | [
2.118499994277954,
0.4971940815448761,
2.825778007507324
] |
CN(CCc1ccc(F)cc1)c1cc(Br)cc(F)c1C(N)=O | [
3.5051000118255615,
0.8770526647567749,
2.310321092605591
] |
COc1ccccc1NC(=O)CSc1ccc(-c2ccccc2OC)nn1 | [
3.8915998935699463,
0.6260820031166077,
2.0069797039031982
] |
Cc1occc1C(=O)C(C#N)=Cc1cccc(C(F)(F)F)c1 | [
4.396699905395508,
0.4796668291091919,
2.477264165878296
] |
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)CC(C)O2 | [
3.3864998817443848,
0.7784015536308289,
2.863882303237915
] |
CCC(NC(=O)C(C)n1cccn1)c1ccc(C)c(F)c1 | [
3.1591200828552246,
0.9187463521957397,
3.0063793659210205
] |
CCCC1(C(=O)NC2CONC2=O)CCNC1 | [
-0.6876000165939331,
0.6086310744285583,
3.931973934173584
] |
O=C(c1cc2cc([N+](=O)O)ccc2oc1=O)N1CCN(Cc2ccccc2)CC1 | [
2.550600051879883,
0.5399110317230225,
2.418600559234619
] |
CCn1c(CC2CCNCC2)nn(CCO)c1=O | [
-0.4009000062942505,
0.7497305274009705,
2.7026145458221436
] |
C=CCn1c(SC(C)C(=O)N2CCC(C)CC2)nnc1-c1ccc(Cl)cc1 | [
4.523600101470947,
0.5241289138793945,
2.745497465133667
] |
CCOC1C(=O)OC(C(O)CO)C1=O | [
-1.7608000040054321,
0.41596749424934387,
4.085910797119141
] |
Cc1ccc(-c2nnc(CN(CCO)C3CCc4ccccc43)o2)cc1 | [
3.526819944381714,
0.7375597357749939,
2.7860043048858643
] |
Cc1cc(-n2c(C)cc(CNC(C)c3ccc(F)c(F)c3)c2C)no1 | [
4.519559860229492,
0.7392464280128479,
2.9278266429901123
] |
CC(NC(=O)Nc1ccn(-c2ncccc2Cl)n1)C1CCCO1 | [
2.6096999645233154,
0.8995436429977417,
3.29679799079895
] |
COc1cc(S(=O)(=O)N2CCN=C2Cc2ccccc2)ccc1Cl | [
2.9941000938415527,
0.8190186619758606,
2.3436667919158936
] |
COc1ccc(OC)c(C=C2Oc3cc(OC(=O)c4ccncc4)cc(C)c3C2=O)c1 | [
4.24261999130249,
0.34869205951690674,
2.518787384033203
] |
COc1ccc(C(NC(=O)Nc2cc(C)ccc2Cl)C2CCOCC2)cc1 | [
4.946420192718506,
0.7616411447525024,
2.5969667434692383
] |
CC(Cc1cccs1)N(C)CC1CCCCC1N | [
3.1284000873565674,
0.8869714140892029,
3.418247699737549
] |
CC(N)c1nc2cc(C(F)(F)F)ccc2n1C | [
2.611799955368042,
0.8362221717834473,
2.7571234703063965
] |
COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1 | [
3.130199909210205,
0.6757000684738159,
2.110015392303467
] |
O=C(NC1CCS(=O)(=O)C1)C1CCNCC1 | [
-0.7106999754905701,
0.6747115254402161,
2.872568368911743
] |
COCCC(C)C(=O)NC(C)COC | [
0.8101000189781189,
0.6658062934875488,
2.9364991188049316
] |
Cc1cc(N(C)C)ccc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1 | [
3.0607199668884277,
0.8827434778213501,
1.915132999420166
] |
CC(CNC(=O)C1CCNC1C)CN1CCCC1 | [
0.8324999809265137,
0.762728214263916,
3.5053048133850098
] |
CN1CCN(C(CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(N(C)C)cc2)CC1 | [
1.667680025100708,
0.6723398566246033,
2.81437087059021
] |
CCOc1ncnc(S(=O)(=O)CC)c1N | [
0.25110000371932983,
0.7462225556373596,
2.791968822479248
] |
CCC(NC(=O)N(C)Cc1ccc(-c2ccccc2)cc1)c1ccncc1 | [
5.041299819946289,
0.6699023842811584,
2.4643845558166504
] |
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | [
4.4257001876831055,
0.4709011912345886,
2.586244583129883
] |
CCC(C)CNc1nc2ccc(Cl)cc2s1 | [
4.407700061798096,
0.8744122982025146,
2.588799238204956
] |
Cc1cc(C)c2nc(N3CCN(C(=O)C4CCCCN4S(C)(=O)=O)CC3)sc2c1 | [
2.375839948654175,
0.7386054396629333,
2.906325340270996
] |
CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1 | [
3.1684000492095947,
0.7990408539772034,
2.4218332767486572
] |
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1 | [
3.609600067138672,
0.766718864440918,
2.0225706100463867
] |
Cc1ccc(C(=O)NC2CCCNC2C)cc1F | [
2.004420042037964,
0.8426612019538879,
2.98093843460083
] |
CC(OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1 | [
4.6778998374938965,
0.49778804183006287,
2.9498095512390137
] |
CCCCOc1ccccc1CC(N)C(=O)O | [
1.8199000358581543,
0.7094131708145142,
2.23091983795166
] |
CCCC1CN(C(=O)C(=O)Nc2ccc(C)nc2Cl)CCO1 | [
2.0094199180603027,
0.6813748478889465,
2.9673044681549072
] |
CC1C(=O)N(c2ccc3c(c2)CCC3)CCN1C(=O)c1ccc(Cl)c(Cl)c1 | [
4.359600067138672,
0.7478528022766113,
2.731354236602783
] |
COC(=O)C1(NC(=O)C2CC2c2c(F)cccc2F)CCSCC1 | [
2.623300075531006,
0.8439021706581116,
3.536271333694458
] |
N#CC1(NC(=O)COc2cccc(Cl)c2)CCCC1 | [
2.671380043029785,
0.9209160804748535,
2.1940720081329346
] |
COC1CCN(CCNc2nccn(C)c2=O)CC1 | [
0.30300000309944153,
0.8305862545967102,
2.3686182498931885
] |
C=CCN(Cc1cccc([N+](=O)O)c1)C(=O)Nc1cc(OC)ccc1Cl | [
4.368299961090088,
0.5550050735473633,
2.549600601196289
] |
Cc1cc(Cl)ccc1OCC(=O)NN=Cc1ccccn1 | [
2.5725200176239014,
0.681849479675293,
2.0755820274353027
] |
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)O)cc1O | [
0.01850000023841858,
0.1747877299785614,
3.140475273132324
] |
Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NCc3ccco3)cc1CC2 | [
1.931920051574707,
0.6714852452278137,
2.8452606201171875
] |
CCc1ccc(CNC(=O)c2ccc(-c3nccnc3N3CCCCC3)cc2)cc1 | [
4.626299858093262,
0.6555767059326172,
2.0859456062316895
] |
End of preview. Expand in Data Studio
nico8771/zinc_neutral — cleaned ZINC-250k
Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. DeFoG-faithful
prep: molecules are featurized over 9 neutral atom types (charges not modeled), and
each SMILES is the form its neutral graph decodes to via the partial-charge build —
cations (N+) recovered, anions ([O-]) as the neutral acid. Targets are computed on this
representable form so they match the graph the model sees.
Source: torch_molecule ZINC-250k (HuggingFace). Code: https://github.com/Nico-Conti/flow-matching-molecules (
dataset/).
Schema
| column | type | description |
|---|---|---|
smiles |
string | canonical, kekulizable, single-fragment SMILES (post-sanitize) |
y |
list[float] | RDKit targets, columns = logP, qed, SAS |
Pipeline
- Parse with RDKit; unparseable dropped.
- Standardize — remove stereochemistry, sanitize (charges left intact; no Uncharger).
- Kekulize over atom vocab (
C,N,O,F,P,S,Cl,Br,I), element-only; atoms outside the vocab dropped. - Representable form — encode
smiles -> (X, E)then decode with the partial-charge build; store that SMILES. No round-trip drop; only graphs that can't be sanitized at all are dropped (drop_unrepresentable).
Bonds use 4 classes (none / single / double / triple). Targets
(logP, qed, SAS) are recomputed from the representable SMILES with RDKit.
Drop / keep counts (this build)
| outcome | count |
|---|---|
kept |
168,129 |
kept_no_roundtrip |
81,326 |
Kept: 249,455 molecules.
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