smiles stringlengths 15 57 | y listlengths 3 3 |
|---|---|
CCCS(=O)c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1 | [
1.6806999444961548,
0.8968983292579651,
3.8126184940338135
] |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | [
3.729300022125244,
0.8622594475746155,
2.9363272190093994
] |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | [
2.2970199584960938,
0.701022207736969,
2.6637954711914062
] |
Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C | [
-2.213099956512451,
0.6460832357406616,
2.9891607761383057
] |
CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O | [
0.8070999979972839,
0.8534567952156067,
3.0557503700256348
] |
CCOC(=O)c1cncn1C1CCCc2ccccc21 | [
2.9855000972747803,
0.805305540561676,
2.7302310466766357
] |
COc1ccccc1OC(=O)Oc1ccccc1OC | [
3.281599998474121,
0.6322560906410217,
1.6761773824691772
] |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | [
3.101300001144409,
0.847697913646698,
2.807837963104248
] |
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21 | [
3.1256000995635986,
0.8705347180366516,
2.817706823348999
] |
CCC(=O)c1ccc(OCC(O)CO)c(OC)c1 | [
1.0198999643325806,
0.7104140520095825,
2.3938088417053223
] |
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1 | [
1.0880199670791626,
0.833073079586029,
3.300417184829712
] |
COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O | [
1.0397000312805176,
0.7918397188186646,
3.786196708679199
] |
COc1c(C)cnc(CS(=O)c2nc3ccccc3[nH]2)c1C | [
2.8911399841308594,
0.803607702255249,
2.982362747192383
] |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | [
1.557420015335083,
0.8778581023216248,
2.2468152046203613
] |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | [
2.4479000568389893,
0.8457292318344116,
2.6955337524414062
] |
CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1 | [
2.36680006980896,
0.7374826073646545,
3.291721820831299
] |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | [
2.534899950027466,
0.7993674278259277,
2.7092695236206055
] |
COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O | [
2.8891000747680664,
0.857454240322113,
2.35135817527771
] |
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | [
0.8787999749183655,
0.7519576549530029,
3.3864214420318604
] |
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 | [
2.4721999168395996,
0.8794214725494385,
2.7072913646698
] |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | [
3.124300003051758,
0.8688480854034424,
2.9117815494537354
] |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | [
1.1848000288009644,
0.8293338418006897,
1.8316251039505005
] |
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F | [
2.1768999099731445,
0.7639757394790649,
3.5906763076782227
] |
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1 | [
3.7653000354766846,
0.8633982539176941,
2.426382064819336
] |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | [
2.436199903488159,
0.8992072939872742,
1.729460597038269
] |
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 | [
2.9988200664520264,
0.6134577393531799,
2.0486485958099365
] |
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O | [
1.462499976158142,
0.5982323884963989,
2.1058759689331055
] |
CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21 | [
2.854599952697754,
0.7187046408653259,
2.6141536235809326
] |
CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O | [
0.32850000262260437,
0.8128566145896912,
2.7476065158843994
] |
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | [
1.5922000408172607,
0.7445595860481262,
1.8478444814682007
] |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | [
2.928760051727295,
0.8678513169288635,
2.8777918815612793
] |
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | [
2.657099962234497,
0.9005857110023499,
1.662192702293396
] |
COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1 | [
3.531219959259033,
0.7377297878265381,
1.9460949897766113
] |
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl | [
2.249300003051758,
0.7798620462417603,
2.26853609085083
] |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | [
2.4846999645233154,
0.8735533952713013,
2.7490391731262207
] |
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C | [
2.1544198989868164,
0.7697455883026123,
2.7203457355499268
] |
NS(=O)(=O)c1ccc(NCc2ccccc2)cc1 | [
1.9460999965667725,
0.8841677904129028,
1.5325032472610474
] |
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 | [
2.780179977416992,
0.8056286573410034,
2.7053091526031494
] |
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | [
2.6335999965667725,
0.8791762590408325,
2.472566604614258
] |
CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C | [
-1.6008000373840332,
0.723643958568573,
2.7540156841278076
] |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | [
2.0796000957489014,
0.5327640175819397,
3.1755008697509766
] |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | [
3.3712000846862793,
0.7576569318771362,
2.094193696975708
] |
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O | [
2.275899887084961,
0.9039124250411987,
2.4235892295837402
] |
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | [
3.7776999473571777,
0.8291279077529907,
2.6732656955718994
] |
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O | [
1.7536799907684326,
0.853308916091919,
3.3347935676574707
] |
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1 | [
-1.1363999843597412,
0.554907500743866,
3.891329765319824
] |
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O | [
3.8712000846862793,
0.7751792669296265,
3.513052225112915
] |
CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 | [
0.607699990272522,
0.8380175232887268,
1.9126496315002441
] |
NC(=O)c1cc(Br)cc(Br)c1O | [
2.0160999298095703,
0.8321799039840698,
2.21364426612854
] |
O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1 | [
2.8819000720977783,
0.8636494278907776,
1.99205482006073
] |
CCCN(CCC)S(=O)(=O)c1ccc(C)cc1 | [
2.805720090866089,
0.7835592031478882,
1.7894210815429688
] |
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1 | [
2.6721999645233154,
0.851675808429718,
3.116878032684326
] |
CCc1ccccc1-n1c(C)nc2ccccc2c1=O | [
3.2565200328826904,
0.7117871046066284,
1.8468858003616333
] |
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | [
4.204020023345947,
0.6999722123146057,
2.7512781620025635
] |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | [
3.1772000789642334,
0.8868684768676758,
2.272613525390625
] |
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 | [
3.126739978790283,
0.7529001832008362,
3.027480363845825
] |
CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | [
3.2929000854492188,
0.795375406742096,
2.2346572875976562
] |
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 | [
-1.970900058746338,
0.4854930639266968,
2.997549295425415
] |
COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O | [
3.3610000610351562,
0.628516435623169,
2.3267455101013184
] |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | [
3.347520112991333,
0.6796413064002991,
1.772469401359558
] |
CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | [
3.092819929122925,
0.7402080297470093,
1.734295129776001
] |
Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 | [
3.347520112991333,
0.6796413064002991,
1.6894053220748901
] |
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | [
0.3623200058937073,
0.8003885746002197,
2.7943527698516846
] |
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | [
2.923219919204712,
0.8338455557823181,
2.2022290229797363
] |
Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1 | [
1.6067399978637695,
0.9204157590866089,
2.6658120155334473
] |
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | [
2.5099000930786133,
0.7421138882637024,
2.825486660003662
] |
Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O | [
-1.396299958229065,
0.49019986391067505,
3.8788602352142334
] |
O=C(c1ccccc1Nc1ccncc1)N1CCCCC1 | [
3.4512999057769775,
0.9368680119514465,
1.8359155654907227
] |
CC1=NC(=O)C(C#N)=CC1=C1C=CN2C=CNC2=C1 | [
1.4791799783706665,
0.7066741585731506,
4.174710273742676
] |
CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1 | [
2.9256999492645264,
0.6823773384094238,
1.7704018354415894
] |
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 | [
-1.3072999715805054,
0.523277997970581,
2.9008753299713135
] |
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 | [
0.7005000114440918,
0.7218154668807983,
3.660559892654419
] |
CCN(CC)C(=O)c1ccccc1C(=O)N(CC)CC | [
2.650599956512451,
0.8011561632156372,
1.9180439710617065
] |
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O | [
2.5606000423431396,
0.8297311067581177,
2.775139808654785
] |
C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | [
3.1572000980377197,
0.784442126750946,
2.420664072036743
] |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | [
2.1230199337005615,
0.8310589790344238,
2.8022849559783936
] |
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 | [
2.000920057296753,
0.905256450176239,
2.792407989501953
] |
Cc1c(NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C | [
2.4423201084136963,
0.7771102786064148,
1.9867002964019775
] |
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | [
0.6462000012397766,
0.8048811554908752,
2.3049890995025635
] |
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | [
1.1680200099945068,
0.8107373714447021,
2.0713136196136475
] |
Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1 | [
0.8596000075340271,
0.7871395349502563,
2.063232898712158
] |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | [
1.615440011024475,
0.8632907867431641,
2.6049766540527344
] |
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | [
0.2639999985694885,
0.844618558883667,
2.2608470916748047
] |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 | [
3.736599922180176,
0.7456532120704651,
2.2470622062683105
] |
Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C | [
1.6814199686050415,
0.8006190061569214,
2.716838836669922
] |
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | [
2.4047999382019043,
0.7195215225219727,
2.0125746726989746
] |
Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2 | [
2.644819974899292,
0.8686443567276001,
2.830392599105835
] |
NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1 | [
1.3321000337600708,
0.8302803635597229,
2.2282352447509766
] |
COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21 | [
-1.3258999586105347,
0.6311631202697754,
3.6422154903411865
] |
N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1 | [
2.0714800357818604,
0.8546133637428284,
2.9443492889404297
] |
CN(C)c1ncnc2c1ncn2Cc1ccccc1 | [
1.940600037574768,
0.7153867483139038,
2.136293888092041
] |
CCOC(=O)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 | [
1.7206000089645386,
0.8466315269470215,
2.8256940841674805
] |
O=C1c2cccnc2CN1Cc1c(F)cccc1F | [
2.5157999992370605,
0.8308714032173157,
2.292289972305298
] |
COc1ccc(CN2Cc3ncccc3C2=O)cc1 | [
2.2462000846862793,
0.8432809114456177,
1.9911938905715942
] |
O=C1c2cccnc2CN1Cc1ccc(Cl)cc1 | [
2.8910000324249268,
0.829887330532074,
2.025230884552002
] |
O=C1c2cccnc2CN1Cc1cccc(Cl)c1 | [
2.8910000324249268,
0.829887330532074,
2.0929970741271973
] |
O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F | [
3.2564001083374023,
0.8509278297424316,
2.2870261669158936
] |
CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 | [
1.7708799839019775,
0.841341495513916,
2.503622055053711
] |
CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C | [
2.8243000507354736,
0.8538071513175964,
2.5645761489868164
] |
COc1cccc(-c2csc(-c3cccnc3)n2)c1 | [
3.88070011138916,
0.7227174043655396,
1.8815335035324097
] |
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