smiles stringlengths 19 52 | 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
] |
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
] |
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
] |
Oc1c(Br)cc(Cl)c2cccnc12 | [
3.356300115585327,
0.7858738899230957,
2.2115204334259033
] |
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | [
2.0097999572753906,
0.8138095140457153,
2.200129508972168
] |
COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C | [
1.8026200532913208,
0.6741303205490112,
2.6368296146392822
] |
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
] |
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
] |
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
] |
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
] |
NC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl | [
3.905900001525879,
0.763922929763794,
1.8739409446716309
] |
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N | [
3.47160005569458,
0.9413132667541504,
2.3168413639068604
] |
Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C | [
3.2176198959350586,
0.9240313768386841,
2.205005407333374
] |
Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C | [
2.4448399543762207,
0.9091596603393555,
2.1425087451934814
] |
CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C | [
3.5226399898529053,
0.8567379713058472,
2.103776693344116
] |
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O | [
2.698820114135742,
0.9004242420196533,
2.2451069355010986
] |
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(=O)OC | [
3.3865199089050293,
0.8583842515945435,
2.209365129470825
] |
CCOc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 | [
2.645900011062622,
0.7846460938453674,
2.1540637016296387
] |
Cc1ccc2cccc(SCC(=O)NCC3CCCO3)c2n1 | [
2.9305200576782227,
0.8618267774581909,
2.7154436111450195
] |
COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12 | [
3.3599801063537598,
0.8613075613975525,
2.8924262523651123
] |
Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1 | [
3.1263999938964844,
0.6454043388366699,
3.2362728118896484
] |
Nn1cnn2c(SCC(=O)c3ccccc3)nnc12 | [
0.6146000027656555,
0.4257221221923828,
2.5786232948303223
] |
End of preview. Expand in Data Studio
nico8771/moses_test_scaffolds_defog — MOSES (test_scaffolds) via DeFoG pipeline
Produced by DeFoG's exact moses_dataset.py process + filter_dataset=True
(build_molecule_with_partial_charges -> mol2smiles, single-fragment check), symbol-only
over 8 atom types with aromatic bonds, no explicit H. Molecules whose graph fails to
rebuild to a valid single-fragment SMILES (~10.5%, all pyrrole/imidazole [nH] kekulize
failures) are dropped — so this is the DeFoG filtered survivor set. Targets
(logP, qed, SAS) RDKit-recomputed for schema parity with nico8771/moses_test_scaffolds_ours.
Kept: 156,176 / 176,225 = 88.62%.
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