smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)Cl)Cl | 8F34979432FA312C_A8040D20E92880CF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3[C@@H]2C[C@@H](C2(C)C)CC3 | D193E8B219381CDB_53245B98BFCA8F33_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)COC | 3FABBADC6364B5E7_5928EA9572DEA6BB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC(=C2)C)C(F)(F)F | 5597432A59B91CB1_0859EE8B32FF9740_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C)COC[C@H]3CCCN23 | 46ED8F2FD2879AB3_0B66E24A0E10B851_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCC)CC#C | CAF7EC7FAFEF11A6_0D77EFAA2136432B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(N)C2CC2)(F)F | EB97106F1726C0FB_64834FCDEEBCFFCA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CN2)=C | 3B7D7416E7EE5893_12E641A2C7AEC68E_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CI)OC2 | 6342C9B6202564F9_728BB5CE5DD9673E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(CC2)C#C | EA5ADDC6F190CBD6_E6A97E26A07599DF_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC(=N)N | 7502D79E36784B84_9B08DBE061BA10D5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)C[S](CC2)(=O)=O | 2A8146692FAEBB6D_561CC531FC9419A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)C2(CCCCC2)C#C | D2CA798F70AE71C7_6CF445589C686047_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCCC)CCCCC2 | CAFC54C483C032B4_C37F452DCEA5FCC1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC23CCC(C)(CC2)CO3 | 5C85CDD8B12E336A_A3688F1DBAD9F6F9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(F)(F)C2)C3=CC=CC=C3 | A9943EBF906E231E_BDA144D6F86BF0C4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)C)C(OC)=O | 837894D1A152D993_14A66642174EDF1B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2C[C@H](N)CC2 | 0834478B37163C87_CA41A01EE779F61B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC2=O | ABD2527928107A9F_812C37FA3183F443_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OCCN3CCCC3 | 08B06688F3B383AA_1E789E20E7C76066_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)N(C)C | 8B0EB95D8115FA81_DEEA6C89F699A335_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NC[C@H](C)CC2 | B43F151773D30FD3_5B5AA8CD8C2D2C23_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCCCCCC)CC | F2613C3644D09A2D_CCAF67232A09A72C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC=N2)C(F)F | CEEE4008B15A38A2_C74C80126BF30730_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CNC2CCC3 | F658F24266B29FDC_0A1C3131DE0A7F16_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C3=CSC=N3 | D076C44D523A68B4_3E48E941BAC4680D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CCN)C2 | C1ABC64BB88C79BA_7E9B6337A7FF9405_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCC(=O)C2 | 9C1EE37AD3191F1F_04B322ADD5E84BCF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC(=CC(=C2)C)C)N | F9C27FB7FD2E4901_180A16B42379E6B9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C2CNCCC2)F | 67EA839ADDDC1BC7_4F8825AAEE4DFC14_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)Cl)Cl | 883DA3E7C804D451_59CFC5B95F482196_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCC(C)O2 | 90743342622E2850_EFE835B749CADAB7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(OC(C)C)CC2 | 86AACA4F5365F3D0_95561161A1C7B41A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCOC23 | DCC237C5DED0564B_8A5D0437419C28AD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CNC2CC2 | 95786680B60E6CC0_E5B9A85919B9FB20_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C(OC)=O)C=N2)Cl | ABBD804F34F66FDD_7D09CF0A061175DB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(OC)C=C2)OC | D8AD4F455BC4FE16_059F6DFA13817745_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC=N2)C(F)(F)F | B36E62E96F9503E8_1FD03A672638D737_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCCCOCC2=CC=CC=C2 | 8C5785FBB1492C50_70D04EC731B8C387_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2O[C@H](OC)CNC2 | 8CC1A1DD641061DE_EDA540A515CED172_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCCC2 | 01D07B8B4A73BE9A_A627BB1B6370344E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=NC(=C2)OCC(F)(F)F)Br | A31184847A98109C_BCFDF80F0A5303F0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCCN | 1F02EDCCF130A3EA_6EB667801D110BA9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(CC(OCC)=O)C=C2)OC | 90391AE049D73277_7E86669EAA5BCE69_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCCCl | CF9E859CDEDACAFC_2D2CD25FB7835901_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CCSC2(C)C | 2A97311B3C1F9B79_F92A3FF6CFF88E5A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CCCOC2 | BA911049E164A548_4918D1F775A5EC90_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(CC)CC | D8B79A1ADDC57B8B_2B105E0A93007065_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)F | 0991EE3755A9D5FA_03EC7D5CED6AF1EF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2OCCO2 | E9A5C5DA9A52FE2D_3C0B3C72331D8551_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(C)(C)N2 | 1791578F57260E80_76BC71D37FC41014_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCOC2=O | B6844A7624CFF9DD_B9A3B23EACF45E1C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CC[C@@H](N(C)C)C2 | 932632D62CAB824F_66F2BC9D31D276D1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)N=[N]#N)F | 542D2B555DA84EB6_92D331255706F5DC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CC2)C3 | 9554A577A109879A_680CF444D4FD657B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOCC#C | CC51FB8EB589CD27_D16D43C25BDB9D11_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CCC)=C | 6E9D2927F0AFB1AC_97EC4F56AF02BFC3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCN)(F)F | A8162CFE34DB871E_037DF8282CB7951A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCC2CC2 | CAA931B6DA7BF0A5_4186742B43EEA67A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC(=O)O2 | AF1B55FAE536AE84_81BB545F29F815D0_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC3=C([N]2C)C=CC=C3 | 96136C1A7ED70FBC_5D2300B7AD5FA007_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC=C | B5107B0237CF7CCE_7A98D2FA10EA0C0C_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)[N]3C=CC=N3 | 5948777C1105E79F_DB1C1A1490243F7E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC=C2)O3 | C1306DDC1DC0A88F_AF2EBDA11EAB470F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=N[N]3C(=N2)N=C(C)C=C3C | FEFE321841AC3BAE_84E2647D10FF4F29_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C3=C(S2)C=CC=C3)Cl | 6F2C6AC14D2C70E4_A5D9A8B93A7C6C77_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C)C | BFC6132D0A446A98_9ADC5C464C4D3299_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)C(F)(F)F | 7A00E45AD78E0743_3BDFE19167F8282A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC=C2)C(F)(F)F | E3A8C13A198BDBF2_F0096F08957D91D7_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=N[NH]C(=C2C#N)N | B65746939C8526C5_BAD43EC771320185_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2 | 14836D619B1D1CF5_E3AD7A4693337724_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC=C2 | 00E17F37059992E6_D24F4E2E90AD9AD2_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)=C | 7092DEE1EB8742C7_6E08BC122642479F_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2COC(C)(C)O2 | C1804ABCBB77C8DA_C7CBAEFD4CD09164_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCN(C)CC2 | 607141B126FE620E_FEE22190022CA9FF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN | A5FA59D158A2935C_550B789ED4544D6E_6031_UN | 16 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N(C)C)C=C(C=C2)Br | 2102258DBA7DF493_DB988C0EC63E0C90_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(Cl)N=C(Cl)[N]2C3=CC=CC=C3 | 87884844771B3C52_01AF27791EAB9E92_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCBr | E8E7A8F546DD822C_DEF4E56CFB389363_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC | CC12968192EA69FC_6737CE5EB1DE9106_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCC | B7E8B57084E15B97_D7E7D5A65B4B512A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)=O | 30027256D7F153DC_F6468C3CFFA20894_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=C(C(N(N=C2)C4=NC3=C(C=CC=C3)[NH]4)=O)Cl | 143607190BE7BBBF_09EA63E892C2A114_6031_UN | 34 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOC | E141C99A3603FE73_FC1DCC3376E8D70A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N3C(=NC2=C(C=CC=C2)C3=O)S | B0F370A8EC5ADA2D_EBAE4FE62E03248A_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCC2 | 808206FED8CA4B0B_6EC828B0D8EF878D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OC2=COC(=CC2=O)CCl | E02527A96497EDD4_083911B67A356CCD_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCN2C | C777C70AE7ED91BD_625C06BC51B374B8_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=C3[N]2C=C(C)S3 | 9A1EC6960A3B3204_4840FE3CE8FBC546_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=NC2=C(C=CC=C2)S3 | F3DD05A2501B7394_02D5BCEE46C68430_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCSCC2=C(C=CC(=C2)Cl)OC(F)F | 91BE5A017E0EEE63_6111F6955B39BFA6_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC=C2 | B62B5967CD96D185_5979709AFA4E98D8_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2C3=CC(=C(C)C=C3)C)C4=CC=CC=C4 | 3814DB6250260738_45CFAAA074803B63_6031_UN | 33 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)SC(F)F | FF4B9AD33123C606_E1DFA352FFC7842F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CC2 | 514C3A054A672206_4DDFC0173DE64104_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCC2 | 90153A6EE1FD1C07_74DCA1FC830F1322_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC=CC=C2 | DAEBFC05A9D5976A_768EC05E78FD43BA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2N | A9EEEF04F52404C5_33F0CB965F1CE704_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCl | 50645B8F7D72E9B9_7633D68DED9B8EC9_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCCC2=CC=CC(=N2)C | C43EF39EE1F5D481_D79F8C55929FC8BA_6031_UN | 26 |
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