smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)(C)N)(C)C | DC1FE650A33E9898_524CDDE24B33A61E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C(C)C(=O)O | 009462FBE40F1132_8DB521B49AE58E07_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCO2 | 49AC58DE73550F84_2247D8C4F580A58A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)Cl | 9F2FB34400121416_45FAC9CA5742F0CD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N(C)C)(C)C | 0668747006CC2837_28CDED7158E2DE7F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2=CC=CC=C2 | FA3628BEF3A2641E_1950415C022157E2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC(O)=O | F2D6FB842E2B440B_D9F08DC7BCCB1C06_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(C)C=CS2)N | 80A7ED58C9618DE6_76B29AE3DB03F969_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=O)C(=CO2)OCC3=CC=CC=C3 | 4040C901729D4CA7_8E404BF1CD8B5DFA_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(C)C=CC=C2)N | ABC9980E335E34BE_F6885360878FF495_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=C(OC)C=CC(=C2)Br)N | 128A90E416F985B3_A4FBAE502312CE27_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)N=CC=N2 | BEEC262C73EEDC0F_4C0734B87949F0E9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CCC2=CC=CC=C2)C3 | B4225778C3C9C96E_4E8F1D780EB83695_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(CC)OC=CC2=O | 492F10771611E948_E39F0377CC6C9670_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN(C)CC2=CC=CC=C2 | 87FB1E0EB02E54C4_55FDC42C326BBF95_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=C(C(OC)=O)C=C2)CC3 | EF11BBCCF98C54A7_4C830D02C1795034_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)[N]3C=CN=C3 | DD288E94F23196BE_50EFA8E41DC0C511_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NC2=NC=NC(=C2)Cl | 3D95B40CA8A73C97_761D8F436E035306_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCCOC)C=CC=C2 | 55A6D21D2DF2F024_50A77033AC98F5BE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(CC)(CC)CN | CD971FCCB1D80A53_137DAFF3F67E892B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)COC2 | 37ED8DD558065DD8_0E6A1536E3B289FE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)Cl | 4557260D348463B1_C8BDA80710D25DB1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCSC3=C2C=CC(=CC2=NC=C3)Cl | CAB70AD275575E4D_90AC465EE314B238_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C([N]2C)S | 048054C7E715D163_AFB1B21EAAC47BD5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)C2=CC=CC=C2 | 6DFB4D00256D52DC_982DB178BD120C34_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(C(=CN2C)OCC3=CC=CC=C3)=O | 8DFF54B9FA514478_4057770D9727F6D7_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC2=CC=CC=C2)C#N | C4214330CFE31057_427E911C468F8E38_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCO2 | 37B2BCB36C046106_4F44879349FA1F3A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[NH]N=C2 | 77151419CB9E8493_414E42AABF2D37B7_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)OCCOC | DD430F3E67DD84E2_0A800D42F200E388_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CCN(CC2=CC=CC=C2)CC3 | 141226D469359AE1_3AC1E4D708886E20_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCNC2 | 1E79C26447457466_B4F7B117ED489854_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(C)(C)C2(C)C | 649814DD3D24FBE7_0FA45ABC73A188EC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=C(C=C2)Cl | A050A28E647D5A4C_D8D904DECFF432CE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC=CC=C2 | 3764F56FB627F925_080B3FD8DA5B895A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC2=CC=NC=C2 | 8B5D56B112CFB131_4544DE535E2D70D3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)Cl)Cl | 7D4400E3C9701684_3B5FA8048E5628E9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCl | 15CA3189AEEB96CE_14C4F0212B58D21B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC=C2)[N]3C=CC=N3 | 8C2E90137DAE6AB2_D43FD5FF8E8CE673_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)OC(F)(F)F | B6DF78B445CAD15C_82A47DC183415DB7_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN(C2)C(=O)C3=CC=CC=C3 | 7EE75FAAED005802_359665BF670D525A_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNC2)C(F)(F)F | E93480813F5B6534_46FEBF2930F25AB7_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NN=CC=C2 | EE9CC9D2479A535B_A3211E283468A666_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(O2)C)C | 89E61C31BF15CC60_2DC03821C92E247B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)N | 495446C2856E390E_16C07871EFD1EB9C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2CC2 | B0EB401BB869975B_48C789401CBFFC9A_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(C=C2)Br | 7D5997B0B66205A5_15EF4D8BE8D828E3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CSCCN2 | 8537EEB988AE87E6_4452D0A31BD2D5C6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCNCC2 | 8A23F28AC25099F6_902A036FD72229B4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NC=C2)C3=CC=CC=C3 | E4CEA11C017EE4CA_A1AFA47196AD62E4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2COCC2 | 7CB49069081ECD54_99531A3D3945090A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC=C2OC | 0D5D7A8A68F9B788_AEDD922B206F9AAB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)CN(C)C | A613556E78CB0D6F_A81973EAA6DFFD8A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCC(C)C2 | E1EB4D95A7C3779C_770265073A55E7C7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]2C=CN=C2C(=C3)Cl | C9F31A22CFE7FBFD_FE05F117764C2508_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCCCC)C=CC=C2 | EBC6645F49D84EBC_33459BAE345B3AFE_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)Cl | 3DE1AD2EB721BD94_6AB220181BDDA01A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC2=CC=CC=C2)C(F)(F)F | D21A73FEF24A7CB4_D268B4D94D0EA182_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C(OCC)=O | 2C58FD56952B8D83_2128220E41BF1C40_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=NC3=C([N]2CC)C=CC=C3 | AF6DD78B72963187_EDBA1784C6012464_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C3=C(N=C2C)C=CC=C3 | 9298302D6C715823_F3DFD5D003D9BC79_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC(=NO2)C3=NC=CC=N3 | FD8E8011E477BEC8_411F3FC632D2270E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3C(=O)NC2(CCCCC2)C3=O | 55AB98B6EBE039BD_414ED85E01D3CA7C_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(N(C)C(C2)=O)C3=CC=CS3 | 8A3F4D9D8953224B_A165E74276407F01_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(C=C2OCOC2=C3)Br | 94695E5DC0AD30AA_CC2ED81EE448EA87_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2CC2 | F5A16FF4E47CC8D8_34AE344FD7DBFB97_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC(OC)=O | 697334628D44F154_5D815F453EA9FCA3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(C=C2)Br | 9CD35FEFD5F22EF5_C25351809538CB49_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CC=CC=C3 | B68DD1E00FCE8EC3_EEAE7B45DAA8EB40_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCCN(C(C2=CC=C(C)O2)=O)C3 | 77E2E4B17CD20A0D_A528DF4F7D66CD49_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)OC3=CN=CC=C3 | 8ABB290CE2F508D2_B25662C5F51F488F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)F | 139441BE68248339_F8CD9DA02D423569_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(O2)C3=CC(=CC=C3)Cl | 134BDEA753028FC9_B80A5557508B728C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CSC2=C(C=CC=C2)O3 | 76D2D0ACFB632C45_1091846C43C79A86_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C(C)C)N | AFAD5BDCFC6FB279_8AF9EB14ACCF5BD6_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCN[S](=O)(=O)N2CCNCC2 | 91361A53AC8BF025_D79A502FB1529307_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCNC2CC2 | 180DC62ED705C0ED_B0A4EA622F07694C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(C=C(OC)C=C2)OC | BF9E2E73D693C68D_BBD90DE89876977B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)OC | 61D6DFD3E9C03C27_1C0AE48E1F9104BF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCCN(C(C2=CC=CC(=C2)N)=O)C3 | 202E5E769EA45515_A619B04DB58A5AA6_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(S2)C3=CC=CC=C3 | B2284CB0C4A5A85F_1518A409FE551FD5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3N=C2C=CC=CN2C3=O | 5032ED43BD97F7F5_AA40E604B50C1E67_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C(OC)=O)NN(C2=O)C3=CC=C(C=C3)C#N | 5BA40091FFFAA489_9F8E906CB9EB0ABF_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCSC2 | D1473E7EA2965D2C_4828965F7563AB48_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C=C2)N3CCOCC3 | 8A47242C1BBE3194_464B18A178D82B35_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC(=C2)C | 4CE7CA71E91BAA79_4BB23AC3D7A10F98_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCN(C)C2 | B3D87C50B2AD5CC8_65EA059EF9F41CB8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCCC2 | D9BA2174EA64E706_3D018FA9B84D58A5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2 | BB6D6CFEEAFE45AF_F69561D59D4C75AD_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)OCC | 259111122EB394A9_F2ABEC0F38345EB9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=C(C=C2)F)O3 | EE7508CF9D6A35BE_8AAC3C031F854E07_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C(C)C)=O | B2B8B0E522FEF8CA_F34481315903EA83_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(C=C2)B(O)O)Cl | 0C49AE2C7CF03EC5_3E3558F3895DAEF0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC#C | A2BDA3659E552CBC_8ED121E6F83BF6B7_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(C)OC=CC2=O | C1D62095B416B8BD_183FAAA8AE77D8F2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CN=C2)Br | 83736854D4693BBF_AEE8A16AF0BDF737_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=CN=C2 | 060E556BB38930EF_A8ABE7647C32BE18_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOC | 573DFEDDB02E02B4_95755BFAF74A7615_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2C3=CC=C(OCC(C)C)C=C3)C4=CC=CC=C4 | A225F0FD924AA7CE_AEB6821C2999CC09_6031_UN | 34 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=C(N)C=CC=C2)CC3 | 63517BFA495F37EB_FD151850A575E366_6031_UN | 25 |
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