smiles stringlengths 19 56 | y listlengths 3 3 |
|---|---|
O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1 | [
2.924999952316284,
0.7960047125816345,
2.7156460285186768
] |
COc1ccccc1OC(=O)c1ccccc1OC(C)=O | [
2.8396999835968018,
0.6385630965232849,
1.7114861011505127
] |
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | [
2.1056199073791504,
0.7556422352790833,
2.520874500274658
] |
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | [
2.5697999000549316,
0.664197564125061,
1.6557914018630981
] |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | [
3.580120086669922,
0.6893709897994995,
2.341486692428589
] |
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 | [
2.7894999980926514,
0.6930872797966003,
1.7849191427230835
] |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br | [
-1.0601999759674072,
0.6458903551101685,
3.5611586570739746
] |
Oc1c(Br)cc(Br)c2cccnc12 | [
3.465399980545044,
0.8082087635993958,
2.3062820434570312
] |
OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1 | [
2.7995998859405518,
0.6992302536964417,
2.3088538646698
] |
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2 | [
3.271699905395508,
0.6911290287971497,
2.428635835647583
] |
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O | [
-1.5662800073623657,
0.5958623290061951,
3.678356647491455
] |
Cc1csc(=NS(=O)(=O)c2ccc(N)cc2)[nH]1 | [
1.2564200162887573,
0.8042784929275513,
3.0479633808135986
] |
Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1 | [
0.48194000124931335,
0.8493380546569824,
2.978987693786621
] |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | [
4.233520030975342,
0.6634882092475891,
2.432753801345825
] |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F | [
-0.8039000034332275,
0.6622920036315918,
3.6118404865264893
] |
Oc1c(Br)cc(Cl)c2cccnc12 | [
3.356300115585327,
0.7858738899230957,
2.2115204334259033
] |
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | [
2.0097999572753906,
0.8138095140457153,
2.200129508972168
] |
CC1(F)OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O | [
-1.3880000114440918,
0.579104483127594,
4.196466445922852
] |
COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C | [
1.8026200532913208,
0.6741303205490112,
2.6368296146392822
] |
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl | [
-0.19210000336170197,
0.7753028273582458,
3.737697124481201
] |
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | [
3.254120111465454,
0.9108229875564575,
2.0780158042907715
] |
COc1cccc(Cn2nc3oc(=O)cc(C)c3c2C)c1 | [
2.6632399559020996,
0.7416490912437439,
2.377047300338745
] |
NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 | [
2.753000020980835,
0.7708329558372498,
2.167311429977417
] |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1cccc(O)c1)=NC2 | [
3.285720109939575,
0.7467906475067139,
2.540799856185913
] |
Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2 | [
3.6320199966430664,
0.5439717173576355,
2.8452706336975098
] |
Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1 | [
3.7234199047088623,
0.5870866179466248,
2.306788921356201
] |
O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1 | [
2.4100000858306885,
0.8612968921661377,
2.3055431842803955
] |
CC(=O)Nc1cccc2c(=O)n(C)c3ccccc3c(=O)c12 | [
2.0102999210357666,
0.7462014555931091,
2.0464255809783936
] |
Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1 | [
1.2842199802398682,
0.9100443720817566,
2.2754878997802734
] |
Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCC2)cc1 | [
2.310420036315918,
0.8654100894927979,
2.3918583393096924
] |
Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CCC3O | [
2.5693199634552,
0.6783144474029541,
3.2336361408233643
] |
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC | [
2.455199956893921,
0.8684760928153992,
1.8601551055908203
] |
CC1CC(C)C(=O)C(C2CC(CC(N)=O)CC(=O)O2)C1 | [
1.4349000453948975,
0.7928642630577087,
4.234830379486084
] |
C#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | [
-2.8705999851226807,
0.4272605776786804,
3.817600965499878
] |
CC#Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | [
-1.451300024986267,
0.5679551362991333,
3.7954161167144775
] |
CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | [
-1.2603000402450562,
0.6258377432823181,
3.4414334297180176
] |
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(Cl)cc1 | [
4.174600124359131,
0.781391441822052,
1.8777539730072021
] |
CC(=O)Nc1ccc(C(=O)Oc2ccccc2)cc1 | [
2.8642001152038574,
0.6773883700370789,
1.4448002576828003
] |
COc1ccc(NC(=O)n2ccc(C(=O)N3CCOCC3)n2)cc1 | [
1.4443000555038452,
0.920326292514801,
2.216141939163208
] |
O=C1CC(c2ccccc2)Nc2nc3ccccc3n21 | [
3.2334001064300537,
0.7328471541404724,
2.8539257049560547
] |
Nc1cc(=O)nc(SCc2nc3ccccc3[nH]2)n1-c1ccccc1 | [
2.983299970626831,
0.43660786747932434,
2.333132266998291
] |
N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12 | [
3.353179931640625,
0.5835724472999573,
2.2184743881225586
] |
CCOc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)cc1 | [
3.858799934387207,
0.7707750201225281,
1.9923173189163208
] |
Cc1ccnc(NC(=O)c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1 | [
3.5980401039123535,
0.755889356136322,
1.9659379720687866
] |
O=S(=O)(c1ccccc1)N1CCc2ccccc21 | [
2.437999963760376,
0.8303722739219666,
1.6887612342834473
] |
CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)cc1 | [
3.286400079727173,
0.8139075040817261,
1.5993136167526245
] |
CC1CCCN(C(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)C1 | [
3.430799961090088,
0.8343403339385986,
2.653862237930298
] |
COc1ccc(CC(=O)N(C)Cc2ccccc2)cc1 | [
2.8963000774383545,
0.8349867463111877,
1.5288153886795044
] |
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | [
2.4465999603271484,
0.871651291847229,
1.7379409074783325
] |
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1 | [
2.8625199794769287,
0.9060847759246826,
1.4498000144958496
] |
CC1CCCN(S(=O)(=O)Cc2ccccc2)C1 | [
2.248300075531006,
0.8282480835914612,
2.277993679046631
] |
CC1CC(C)CN(S(=O)(=O)Cc2ccccc2)C1 | [
2.49429988861084,
0.8435226678848267,
2.6906039714813232
] |
O=S(=O)(Cc1ccccc1)NCc1ccncc1 | [
1.701200008392334,
0.8918984532356262,
1.8338210582733154
] |
CC1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [
2.248300075531006,
0.8282480835914612,
1.8174349069595337
] |
CC1CCCCN1S(=O)(=O)Cc1ccccc1 | [
2.3907999992370605,
0.8291699290275574,
2.33451771736145
] |
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1 | [
3.9758200645446777,
0.9329683780670166,
2.037616014480591
] |
CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1 | [
3.23799991607666,
0.9240794777870178,
1.7555497884750366
] |
COc1ccccc1CC(=O)NCc1ccc(C)cc1 | [
2.8625199794769287,
0.9060847759246826,
1.5233886241912842
] |
CC1CC(C)CN(C(=O)c2ccc3c(c2)OCO3)C1 | [
2.533400058746338,
0.7794652581214905,
2.739957809448242
] |
CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | [
1.8306000232696533,
0.7971779108047485,
1.9514771699905396
] |
COc1ccccc1CNC(=O)Cc1ccc(Br)cc1 | [
3.3166000843048096,
0.9109982848167419,
1.601043701171875
] |
CCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1 | [
1.8671000003814697,
0.777141273021698,
1.7286782264709473
] |
O=C(Cc1ccc(Br)cc1)NCc1ccccc1 | [
3.308000087738037,
0.9222976565361023,
1.436745285987854
] |
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C)c2ccccc21 | [
2.333440065383911,
0.8830587863922119,
3.057286500930786
] |
Nn1c(-c2ccccc2Cl)nc2ccccc2c1=O | [
2.4307000637054443,
0.691646933555603,
1.9660694599151611
] |
Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)n1 | [
2.928040027618408,
0.936955451965332,
1.8509217500686646
] |
CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccccc2)C1 | [
2.2555999755859375,
0.7830409407615662,
2.5935862064361572
] |
COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2)CC1 | [
1.8654999732971191,
0.7946620583534241,
2.2700204849243164
] |
CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2 | [
2.4558000564575195,
0.8760681748390198,
2.2506134510040283
] |
Cn1c(=O)c2cc(NC(=O)c3cccs3)c(=O)oc2n(C)c1=O | [
0.5041999816894531,
0.7355754375457764,
2.666895866394043
] |
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccco1 | [
3.09660005569458,
0.9206153750419617,
1.8686976432800293
] |
Cc1nnc(SCc2nnc(-c3ccccc3)o2)s1 | [
3.1888198852539062,
0.6875170469284058,
2.186767101287842
] |
O=C(c1ccn(C(=O)Nc2cccc(Cl)c2)n1)N1CCOCC1 | [
2.089099884033203,
0.9119917154312134,
2.291092872619629
] |
O=C1Nc2ccccc2C12OCC1(CO2)CC2C=CC1C2 | [
2.4207000732421875,
0.7438575029373169,
5.392788410186768
] |
CC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2o1 | [
3.48799991607666,
0.881405770778656,
2.2502405643463135
] |
Cc1cc(C)c2c(N)c(C(=O)N3CCOCC3)sc2n1 | [
1.9677400588989258,
0.8718947768211365,
2.328098773956299
] |
Cc1nc(S(=O)(=O)n2ccnc2)c(C#N)c(C)c1Cl | [
1.6570199728012085,
0.8405384421348572,
3.167856216430664
] |
Oc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2cccnc12 | [
3.2525999546051025,
0.7949674725532532,
2.6855061054229736
] |
Cc1cc(S(=O)(=O)NCc2ccccc2)c2ncccc2c1 | [
3.0217199325561523,
0.8053616285324097,
1.9757651090621948
] |
C=CCN(CC=C)S(=O)(=O)c1ccc(OC)c2ncccc12 | [
2.606100082397461,
0.7363625168800354,
2.4702789783477783
] |
CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccco2)c1C#N | [
4.4959001541137695,
0.7018245458602905,
2.392915725708008
] |
N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1 | [
2.3859798908233643,
0.8578581809997559,
2.2822442054748535
] |
O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F | [
1.9871000051498413,
0.5915892720222473,
2.9793076515197754
] |
COc1ccc(C2=Nn3cnnc3SC2)cc1OC | [
1.65339994430542,
0.8527662754058838,
2.794973134994507
] |
Cc1ccc(-c2noc(CN(Cc3ccco3)S(C)(=O)=O)n2)cc1 | [
2.5998198986053467,
0.6807382106781006,
2.321547508239746
] |
CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12 | [
3.6583399772644043,
0.7379350066184998,
2.414450168609619
] |
COCc1cc(C)nc2sc3c(=O)oc(-c4ccco4)nc3c12 | [
3.5125200748443604,
0.5724574327468872,
2.8179473876953125
] |
Cc1cc(C)n(CCc2ccccc2)c(=O)c1C#N | [
2.5795199871063232,
0.8424527645111084,
1.9911597967147827
] |
O=C1COc2ccc(C(=O)NCc3ccco3)cc2N1 | [
1.5405000448226929,
0.8877423405647278,
2.1310689449310303
] |
CCOC(=O)c1c(-n2cccc2)sc(C(C)=O)c1C | [
3.22652006149292,
0.6365171074867249,
2.4575655460357666
] |
O=C(c1scc2c1CCCC2)N1CCN(c2ccc(O)cc2)CC1 | [
3.2948999404907227,
0.9106476902961731,
2.3157315254211426
] |
Cc1nnc(NC(=O)COC(=O)c2ccco2)s1 | [
1.2350200414657593,
0.8372381329536438,
2.1570842266082764
] |
CC(C)Nc1nc(NC2CCCC2)nc(N2CCOCC2)n1 | [
1.8830000162124634,
0.8599512577056885,
2.404698610305786
] |
Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C | [
3.6541800498962402,
0.6605725884437561,
2.050591230392456
] |
N#Cc1ccc(CSc2nnnn2-c2ccccc2)cc1 | [
2.826280117034912,
0.69188392162323,
1.977081537246704
] |
Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1 | [
2.8059000968933105,
0.7331249713897705,
1.9665478467941284
] |
Cc1nc2cc(Br)cc(Br)c2o1 | [
3.661220073699951,
0.7399684190750122,
2.5901360511779785
] |
O=C(c1cccnc1)N(C1CCCCC1)C1CCCCC1 | [
4.189199924468994,
0.8344470262527466,
2.140850305557251
] |
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCOCC1 | [
1.0691200494766235,
0.8120959997177124,
2.30765962600708
] |
O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1 | [
3.2981998920440674,
0.8911483883857727,
1.8531453609466553
] |
End of preview. Expand in Data Studio
nico8771/moses_test_scaffolds — cleaned MOSES (test_scaffolds split)
Each row is a molecule as canonical SMILES plus RDKit-recomputed targets. MOSES is neutral by construction, so molecules are featurized over 7 atom types with no formal charges, and aromatic bonds are kept as their own class (no kekulization) so the model learns aromaticity directly.
Source: official MOSES
test_scaffolds.csv.gz(molecularsets/moses). Code: https://github.com/Nico-Conti/flow-matching-molecules (dataset/).
Schema
| column | type | description |
|---|---|---|
smiles |
string | canonical, single-fragment SMILES (post-sanitize) |
y |
list[float] | RDKit targets, columns = logP, qed, SAS |
Pipeline
- Parse with RDKit; unparseable dropped.
- Standardize — remove stereochemistry, sanitize (MOSES is neutral; no Uncharger).
- Featurize over atom vocab (
C,N,S,O,F,Cl,Br); atoms outside the vocab dropped. - Round-trip check —
smiles -> (X, E) -> mol -> smiles, aromatic bonds preserved.
Bonds use 5 classes (none / single / double / triple / aromatic).
Targets (logP, qed, SAS) are recomputed from the sanitized SMILES with RDKit.
Drop / keep counts (this build)
| outcome | count |
|---|---|
kept |
155,697 |
kept_no_roundtrip |
20,528 |
Kept: 176,225 molecules.
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