smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OCC)C=CC(=N2)C | A3DA6C76521E07D9_6418F76FB85678E3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOC2=CC=C(C(CC(C)(C)C)(C)C)C=C2 | 9480688729310668_D6C9F9F4B53CFE10_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2F)Cl | CEF5DF1A3D88E4B3_00816DE395E8F051_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C=C(N=C2)Cl | 6A0E2299374EF626_8B55F7B5235C7892_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN[C@@H]2C(F)(F)F | 02633C4E83EDE5BA_2C75C1308C4DD066_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)C2 | BEBC626BDFCF1F48_925307A38E69F65C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C(=N[NH]2)C(F)(F)F | D8E6117D08A5EA75_165AD36C2EDF5B3B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=CC(=CC=C2)OC(F)(F)F | A38FC00310B4ED49_60C9B8ADFA5CF9C5_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3OCCN(C2=C(N(C)C(NC2=O)=O)N)C3 | 2D1847BAE46B6035_747EEDD223874C69_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCC2)O3 | 0EECE6F334752CB4_E97FF8D945A69129_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=C(C=CC=C2)F | 2304FD65DDBBCF15_BEBE71F71841F1B7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)Br)I | 33E9F3D7FB24613D_4D487492E0A5BBA5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCCC(C)=O)(C)C | 7F638FEE3FDDDFDE_E3483232BABD5CE2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(OC)=O)(C)N | 8EEA257CC93ADC18_D240F529C0E7091C_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2CCCC[N]2N=C3 | C5F736F9721A1AF2_BB01B87EE81975B1_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2=CC(=CC=C2)F | 9E4170B05A0983C3_91E97F90586221B2_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC(F)F | 1A11BC221EF0A7F3_AD47C37E177C87F7_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC(=CC=C3)F | F3B2337261C11338_FBC6086A512B3D8D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2CCOCC2=C3 | C4FC0C8F1CF99EC9_510607766EE99B9C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NSC3=C2C=CC=C3 | 59E2935C29CA89D0_58177E407B84D3CB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C(C=CC=C2F)F | 8BA2D6781E2DA4D9_1A151F359BA690D7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CSC2 | 0BC7D1F8876A88C6_248555342825B747_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(N=[S](C)(=O)C)=O | 5969D3EE7DF1A4A0_0F656172C3D3A149_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C(C)(C)C)C(C2)=O | CEC0BE7168415C34_D0CAC714470AE375_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2CCN(CC2)CCCCN | 2A354AA6A2A6B0F1_32E2C3178368617F_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC3CCC2N(C)C3 | 8824443BA0386E85_E6E42A40F7191C58_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CC2(F)F | 3D143D88A2627562_8A8FBF9432E4E061_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CC(=C2)OC)Cl | B3D419AC5E93DE89_73C6EBBC840386F0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(C)(C)C2(F)F | 550A0EBC3EFC16FB_91A79D9A67615A8B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)OC(F)(F)O3 | C256B11FE5286A7D_6F47D5C9862D9ED9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CN=CS2 | 6ED35456B8BB6E76_0F13E954BA53B52F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3[C@@H](C2=CN=C[N]2C)N(CCC3)C4CC4 | 27A30A29C0E69A8D_F18B432E655DBDE2_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3NC(=O)NC3=O | 5DEBDBAB4BB6F3E8_97999314E2827205_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCN([C@@H]2C)C | 4CF8F78CD149D108_52B7C82E26D4F993_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]3CC[C@@H]2C=C3 | 408715DF14B6F810_0DD09C83719190A1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(C)(C)C)N=N2 | 81BD7E787C9DC550_464417C431DFDB15_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC2C | 81E917CE3CC2A1A2_CC9F60944D65D433_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3=C2N=CC=C3 | C83C88F053E71FD1_4B0125EB92DE234A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(=C2C)[Si](C)(C)C | 66A9B0D300EEA01D_F4E452A5FD9D1F95_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C3=C(O2)C=CC=C3)Br | 2E20F0308E8ADF95_AF945C8AE4A836BE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2CC(OC)CCC2)N | 1453CC96101CDDB1_267EA8A85502497C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CC3 | 9C07E1AF7C63BF8C_F1ACF9E3CD8D5E90_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)[N](=O)=O | FC536BB8AA550719_76D8E2209185AF21_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=C(C=C2)F | B8F932F0018558F5_288355866BCB1E7C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)CN2CCNCC2 | 1B3263A131CD039F_940532E47B8EF47B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C[S](=O)(=O)C2 | 2E03F89FF746BB33_5DCE0CA120BDD221_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC(=CC=C2)Br | 0939CB3C2733F5E9_AFBE297F06FE98D3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(C)OC3=C(C2=O)C=CC=C3 | 0AD34FD531D55FEB_1605097791A95CD5_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)C(F)(F)F | 3A43B84FCE64ADCA_99EE7FC3C7F50C23_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)OC | B40E6978BF9B9442_D8E79786D307EC25_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H]2C#C | B14B6F6EDA0A22DB_EE98D9D4CC8B7E35_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(N(C)C)=O)C2=CC=CC=C2 | 2817862052BD51A3_F6D0460094161BD3_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CSC(=N2)C(C)C)N | 2CCEA697F4319C7F_0B2BC32C503D4F51_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=C(C=CC=C2)Br | 45D87803C0E7E650_1F0FAB18A09E4621_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C([N]2C)Cl | C0EF83D4F0DCCBA6_E15D3C3223C337F9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCCCC2 | BD128F2BB5A04B95_65EEA4DF8F0199AA_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2C | CAB6ECF64A5DB959_B1798E7BF8765F1C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC2Br | 0CA7430B1FB6D6A1_E5429562777B9A4D_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC(=C2)F)Br | EF198A6059312B21_B41ABAA3C9C9C7E3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)OC(=C2)C(OC)=O | 1381F28527D09030_0613DE34C5DEB578_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C#N | 4BC5D884F17ED47C_3A92885F28E36D43_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N=C2)C(F)(F)F | 266CC1EDBEB717BC_F2F500E1E7FD181F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2(C)C(=NNC2=O)N | 9D88CED72DFC8803_97978BEA7D4A94DE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)CN3 | 354A28E2354E1B33_A1DB125D830FF265_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCSC3=NC2=C(C=CC=C2)O3 | 8548998E0233C725_5D7327C2213B0254_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CC2=C(C=CC=C2)N3 | FA2A6A652712CAA6_AB9A624D3A1AEFD2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCC2)CN3 | B3F2F6ECF12068AC_682EF8D130977A68_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCOC2 | 20651182D028F503_7E0661F3668C6643_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCN=[N]#N | 8B9B1E415AF45B71_52DCA614F9745C8E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(Cl)Cl | BA1E440B6E3BE5EB_E1F84195DB252C75_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C)C2=O | F2F597F7C3280655_BBB858923FB453FE_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC#N)COC2 | C0686FABEC69749F_C18243B75DF51263_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2CCCO2 | BA5429C24A208851_86B5C8B798FBE15B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCC2 | 737868B2484EF38D_CE605DF344255BFA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)SC(=N2)Br | EA15C1D95D1A443C_000606AF6B2B75F7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=CC(=C2)OC)N | 073BF544EBA5CA22_18AE1902872E8F30_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC#C[Si](C)(C)C | AABC7F2782EA48BB_B16A52811E76E3B7_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(OC)N=C2C=CC=CC2=C3 | 01C89EA9A9481A93_A2AF025120885B6A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCN=[N]#N | 3E40CBD3234DEB81_0CB920E328B98113_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCCN=[N]#N | D93A40D3E376B646_FCE86A8B81D6A7CA_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)F)OC(F)F | 89C6D01335962B00_01F588D6748B1051_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCN | EABB2544BF424022_604A434496E00DDD_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NOC(=C2C(OC)=O)N | 28E0A61A9D82E1E8_7795058BE5149ABE_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC(F)(F)F | B62F2D69662FAD1F_43CB5C4CAB23885A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C2=CC(=C(C=C2)F)C)C3 | 1C026788C1A9FA8F_DF8AF2B56DF6CAD7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C)N)CC2 | C11A217253F75963_4EF44C11892001C5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCF | 8695803E65DFB78F_99FA7CC34DF65687_6031_UN | 14 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=CC(=C2)C | 09E1219E988DB72D_5258F7BF340A948B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCO2 | F77108BC6BE383A6_571D5415B8EB4A96_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2C=CC=NC2=N3 | 3CC3A53168C764BB_92964556FE9845E4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC3=C2C=CC=CC2=NC=C3 | BE73D8DE8F34B353_6DAC2076C93D2DFD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCSC2=NC=CC=C2 | D5B65B712EBB76E8_55CBBD0ED5BAA1B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C[NH]2)C(F)(F)F | 6914D4610B603413_52D3403A3F20F62B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C(C)(C)C)N=N2 | 070A572B08999272_0EF23C0F05C86CD5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(F)CC2 | 0CEE6FC12677AD56_5BE420F486160C26_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCI | 3A15426AC132D050_E5CDFE1CCA7E8722_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCF | EF07B4E9492FB6BC_F534704443A275D0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=N[N](C)C=C2 | 6AB49FB5AC2E6B93_8E4F21B75923C87B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CN=C2)O3 | E87C42194C6FB457_E640F83010BB8A7B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2OC(OC2=CC=C3)(F)F | 620C3A3678F16EBD_9ACD4F6097882F61_6031_UN | 23 |
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