smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=CC(=C2)C)N3CCNCC3 | D533B6133956F476_DC9FA95FF54933F8_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](CC(OCC)OCC)N=N2 | 337049A2ACC30139_414283752D6EC7B5_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=CC=C(OC)C=C3 | F9ADD5B813B226C3_9E5F71555D5318EF_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=N2)N(C)C | 7D23DE7F79C64493_97576895F2B4F5EE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN3N=C2C=CC=CN2C3=O | 61FEF8C2C9CC8941_D7BD8664E0571F86_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CC=CO3 | D2E92AF0F67AD6F4_C9CFC6D2FD4917A6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=C2)CC3=CC=C(C=C3)Br | 28D408F40479476A_96E556CC9AB336B0_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CCCCN | 54BC3C9E915A8C4B_EADE5375E2902D89_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC2=C(C=C(CN)C=C2)F | 3FA7374A26F9CC24_FA978799B737731A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N2CCNCC2)C3=CC=C(C=C3)Cl | 89F9C8497C6F503C_D539A0304D1FA6B5_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2N=NC(=N2)C3=CC=CC=C3 | E55E1390D2AD129B_362891ECC41F2D7E_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCCN(C)C | E35EA6F5C8312C55_C45781001392472B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN[C@H](C)C2=CC=CC=C2 | DF6BC2C2A86E9FC4_15EA7D3FAC2074F1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3C=C(CN2CCNCC2)C=N3 | 589D35A60582B8A9_1B23A0A4420B50FA_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C=CC=N2 | 7BB91CF313113DA8_FC0024CF423B5365_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN3C(=O)NC2(CCCCC2)C3=O | F29B3B253E3D05F9_EDCB905C25135DB7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCNCC2 | 1D18E95B66EC420D_D714D4860A7CBF0F_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC(C)(C)C | 50723A12CEF356B7_C096436153F318F2_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=NC=CN=C3 | B001E9614F9D3854_B6474562FAA9A06B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC=C2)OCC(F)(F)F | 1292A3510883BB2B_9EB2B22E2B630917_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCOCC(F)(F)F | C62A630AD0770B3E_1899D96CDD4F5BF4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCNCCN(CC)CC | 18700D31A3FC74B7_8A1216DFBDD3D347_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC#N | DCA730A5996B4F07_C00CE332C30E26C2_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)N | B0F451286C43AB5D_A5545060196BB149_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)NCC3=C2C=CC=C3 | 95A7CED5F8A11533_80BD7C093C3D4160_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](CC(OCC)OCC)N=N2 | EB83B56B270B03D1_F5A3BCC1E883F1B7_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C)S2 | 7FC75C7DCFFC79A5_2B18275E4B6CACB8_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2C | F1440B92A1D65725_A25CABB2779B6D00_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(C2=CC=CC=C2)C3=CC=CC=C3 | 079714D6252552B8_0583DEB2B6D95648_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC(N)=O | 0C7B19EE1C626EC2_5C42FA69526827AB_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC2=C[NH]C3=C2C=CC=C3 | 8BC54B6C4A305D19_473B55224922474F_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)N2CCNCC2 | 1D18E95B66EC420D_B599346A7A881677_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN([S](N(C)C)(=O)=O)C | 68D6287E98487407_0C1DA13F33B2DE1E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)OC3=CC=C(C=C3)Br)F | 679EDBCC5FA0A9C8_EE86C43FC6DE99CB_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C)C=N2 | B68D99F801374CC1_C02F3FEE970DC61E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCOC2=CC=CC=C2 | 3D45F4C127E50015_495C80D089756A76_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC(=C2N)C#N | 5044AE9A8C043129_408EE9BED30D64D3_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCOC | 2A466633587D97D4_672ECACC6E6E3B5D_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=N2)Cl)Cl | 0F6709DF304F747A_D6A3B7FE61F603ED_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=CC(=C2)Cl)Cl | 81866DBE19B6D30D_B30D8E067CF13148_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(N)C=C2 | CBF3BF952CB1AF5E_E466B37CA3C34B21_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2C3=NC=NC(=C3)Cl | 5FE3C4886F8AC0E4_AF386A850476F58B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[NH]C=N2 | AEA9084EAB169640_35F2C1E889C016E6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)C)OC | 468C3E681E7654E0_0B26309C400C7F52_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC#C | 9EC2AF10849DB45C_A43C164D367430A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CC#C | 18A4ED1C3F88E108_7B6E0FBCEC9796BA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=NC(=CN=C2)Cl | CBC8A5F629550E38_9B1C9A38AB4A80B5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)C=N[NH]3 | 57752779B44C3112_90A46BD0EF4590DB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CN=CC=C2 | D33B7C6EC9209797_F795E52C8203A45B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC=C(CC)C=C2 | A17F99F56BBFEFB8_094E71A01732FDFE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CCN)CC2 | B6B3D3BDADFE76B4_2529A94959961A34_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C[N](N=C2)CC3=CC=CC=C3 | 663A4A56B584A6CB_228180A7A5A1FD78_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(O2)C3=CC=C(C=C3)[N](=O)=O | D74CA504C858ED95_E9B8290CE3F0A4F1_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C(OC)=O)C=C2 | 8FDB376BB7C17841_96117959833EDDFC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC2=C(C=CC(=C2)OC)OC | 6CC0511520D9D80C_18C036BEA583033D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CC2 | B795EF9BA41C6400_87C03F0CB1777B24_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N2CCNCC2)C3=CC=C(C=C3)F | 6153653B48A6D02C_A4A59E9FFCD98687_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC#N | AA101D4BCF1DF560_BB7947854F1A1C49_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(N)N=C2 | 7F6A4E375574DE7E_352C59E212CE3E3E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)C)(C)N | B3C59A96CF5F9026_A46641BFCCE4CCCA_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=C(C=CC=C2)Br | 4A11911F19E8B30F_CDD67149C1E5E801_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCSC(C)(C)C | 7F2E24694EA48F5D_1C45E70EA7C062A2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(OC)C=C2)OC(F)F | 15D249E440D12D2A_2BDE62D6DBBEF90B_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC(=C2)OC)OC(F)F | 3AAC2623DA7BBE39_DEB6FC2FD8D2A66E_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(NC)C2=CC=CC=C2 | 33AED161A003B3C4_FF72528651109FCC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC)C2=CC=C(C=C2)OC | 37F40E2D443D0319_D9683A1F403C69DC_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OC)C=C2)SC(F)(F)F | F89B63F7AD21566F_25FAEDF3BCB3F0DC_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCCC3=C2C=CC=C3 | D4FF20130101B647_8BA30DE08133554C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(C=C2)C#N | A766E99D0B773565_2286CEB8C6A751A9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC(OCC)=O)CC2 | 7F3CFC2F2AE933F9_328AC399968B159D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C2)C3=CC=CC=C3 | F0BF80317F7758DE_1FA91C2BE0DD0C34_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC2 | 1DC3A34BB1B2E43D_30AC34805F4B58FB_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CN(C(=O)C2)C3=CC=CC=C3 | 7639A9EDE484F6BB_A789E154DD800D19_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(S2)N3CCOCC3 | 24CC3E8E82B7F1A9_2BF6DA6FC1304BC9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2[NH]N=CC2=CC=C3 | 80E4944850E90EB0_4CCEB75DBBBA147A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2CCC3=C2C=CC=C3 | 1DADCF9BCF482C9A_5F9BD90E1D67472F_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CCCCC2 | 5062EECE0638F87B_03C63F09B571BC1F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC)C2 | 0C8D31810E9AA95F_5C1E179592D6BA78_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C3CCN(CC2=CC=CC=C2)CC3 | 008E62E26CD52F7B_31FA734D7503FCD1_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NON=C2C | C5EA6D12423F886E_005B9928F7D81CE2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CN=CC=C3 | D10CC872A82E0BAC_ACDCCDF5A369358B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C3=CC=NC=C3 | A5E020E9E2052048_B6FE62CFE9CE1DC3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2CC2 | 45437334F2434E9E_01E009A0B16A04C1_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[NH]N=N2 | 9244D1803C863A8C_EC76F5F6572EAD98_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2CC3=C(C=CC=C3)Cl | D40D2969B9330ECC_FA7BFC080F5B08D2_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC)(C)N | DC36CC9B5EAADA96_11326BA92090F8EA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)N3C(=O)C2=C(C=CC=C2)C3=O | 5C5691CCC88895D9_3AC8D0B92FCC6ADF_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)C3CCN(CC2=CC=CC=C2)CC3 | 54107A2A88647630_E5BF7A388A8DB38B_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2CCCCC2 | 48DC241D46601C47_A4157FEFA79B6E92_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=CC=C2)Br | 2F3B0CA7124CDA22_9DD43FCE26A424BA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CS2)Br | 984806C1A9076200_B3989AD7F170DF49_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=C(C=N2)Br)[NH]3 | 1B2938ED1AA64614_8859460A5FC0B163_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(N=C2C=CC=CC2=C3)Cl | B6763EE6C37EB4E1_770577516ED6C671_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C(C)C2=CC=CC=C2)N | 2BCF31D699C94253_027DDCDFBC41DB7F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCNCC2 | 56142084B929F2F1_1C69DA90114C4431_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=CC(=CC=C2)Cl | C9A81BAC4F5D2B52_48874363EC0C7D6D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)N | 82F9B40DDCF8D1E0_A52406A74D0D6F74_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CC2=CC=CC=C2 | 7F9CFCDE92106567_177F7FC09CA41712_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=CC(=C2)OC | F50267A1533E76C9_13C98B21A5FD3FFD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C2)C3CCCC3 | 2E652E6A8FE31CCF_D3A5D84A37D7EDFC_6031_UN | 22 |
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