smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)ON=C2Br | 753CE69D4EBC5FA6_B7A507A8CBDFBDF9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC#CCBr | 70E91509109A691F_215220F55C4C26BF_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)NCC2=CC=CC=C2 | 757450B10A49AAF3_071F1966919747E4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2NC(OC2)(C)C | 4A95AB70353F37ED_6D817DB49C14A733_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]23CNC[C@H]2CN(C)CC3 | 7D42C15932168C05_688E015EBE9274E0_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CON=C2 | 8DA89304E1A90F1F_14E896E6BF065276_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(N)C=CC=C2 | 78E64E5117CB1DE4_7A4042088CBCC356_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC3=C([N]2C(C)C)C=CC(=C3)Cl | 1FE9EC7A2EC614B6_DBED8DCD7C3865DE_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC2=C(N(CCC)C=CC2=O)C | 3B965F1C1D87F791_B0753B323EFD621A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCN2 | 85ED65A1EABF14B8_CDB6EA2ADABC8303_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)C[S](C2)(=O)=O | 407C8967A19F3FBD_2C6FCC201176B8A0_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC34CC(CC2=CC=CC=C2)(C3)CO4 | CF349627AEE2015D_DD0C3D5BB56AA3A3_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2NC(OC2)(C)C | 07A9EC91F5BBE4B6_437313E90A50D0B6_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(CC)C(C)C | C04841D2F7719050_4515245864321781_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCC[C@H]2N(C)C | 8E684F1A52DCB759_C32D4B1637B5F4E4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCN(C)C | 415CEC208860C2BC_6F31B8A1437DAA90_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC2=COC=CC2=S | F78F2C5DABD375DE_7094933B719BDCB5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C2=C(C=C(C=C2)F)F | B4A519E9695AE3E3_C1604920E156A2CD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOC)CC=CC2 | 1180CE77E0BF60DF_451CD45D4B211351_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CC=CC2 | 48872EB03B043868_5E99E8F32CC9915B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=CC(=C2)C(OC)=O)(C)N | 43EAAB4761BAEE14_4DD4748A4D4D8AF5_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C(F)(F)F)C(F)(F)F | 609D1F5E04A5DCA0_E77FE309145C139A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(F)(F)C2 | 56E5CECA881B2B26_DEDB0CDEFC3FD966_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(OC)CC2 | A0C2FF15FA90ABA3_1C3EFDCB92CD0CB6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CON=C2C(C)(C)C | AAF2633BACDF2685_C17F8111B1D11975_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(C)N=C2C=CC=CC2=C3 | 06E66C59A8913211_86F9FCB043215DB4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C2)C | 67EEE4EDF7F7EA3F_CE8BE4447822D660_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2(N)CCCSC2 | 896E2CFC0FBDE0FA_C6C876CE17763C01_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(NCC2=CC=CC=C2)C(F)(F)F | 710E0ED16FF8C7F8_47F39E0F3FC423D4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=CC3=C(C=C2)OCO3 | 17BDA312A0A7C185_1D809B769D374094_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)OCCN(C)C | C241A3D99C9C3AB2_2F23C9B03F6B5274_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)C=CC(=C2)[N](=O)=O | 0B12624C8B7BDCCC_BF4FF398EF5A57DD_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(F)F)C2=CC=CC=C2 | 60AA70EFAF7E7122_89782452316E7E86_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]3CC2=C(C=CC=C2)CN3 | 73E820339790A6DC_AF7E5D4ABBD5FF9D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(OCC)=O)N | E4FBC6F45703030D_DB60C4D56786BDE6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC3CC2C=C3 | 59366DBA6DED5814_B6A3D4F6E7E374CF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)C)CCCCC2 | 84E2A3D08389730E_F49EBB75ACF0E39F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(Br)S2)Br | AD6ACA4B6C818AE2_809F3376A0CAABD5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCCCC3 | E5CCB6841E8180D6_4C810C36010B2D0C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC2=CC=NC=C2 | 59E2893671992B3F_F6A50312360ECA5B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC(C)(C)OC2)F | 99B96C3D5F21714A_6B0E03A17A0CDF83_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2C[C@H]2N | FC6AA05485F17B1A_C2B41B43EF8CA21E_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)NC2 | 1EACD2766E3FDEF0_660CF78A92129C52_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)O[N](=O)=O | 097D1927D0E62B3B_F1AF0EF52441ABCE_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=C(C=NC=C2)Br | 61B0D2CA78A36B45_072F128DF9771E6C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(C)(C)C)CN | 9C149CCE5ABDFD9C_3C4AEBF4EBBB5DA9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@@H](C)OCC2 | 387564FAB1742E85_CE8AEDCA0C6CF8F2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C(C)C)Br | 43FE6CD68203176C_DBFA09B4DC10141C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SCC(OC)=O)C=CC=C2 | 24C1B146CEB947F0_51912A2759FA6D4D_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCC[C@H]2N(C)C | D7FB4BEAAFAA97B0_AFF7A8332E0BB9E9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC3=C2OC(=N3)C | 34607D06FA029A8C_42F5D39D1E367C70_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC=C(C=C3)Cl | 2C7538EE32CD796A_D26725FFFE938AC4_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(C=C(C=C2)C(F)(F)F)S3 | FF930D167AB44B51_D17D628672EC906C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C[C@H](N)CCC2 | D6501EAEC999819E_4626F5E548397411_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C2=CC3=C(C=C2)C=CC=C3 | 7867AC26CBA91C70_47295A2C48D8E6F0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=C(OC)C=C2)C(C)C | BA971B5E9987E201_BEC0E240FBF17EF5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(CC)C)C | A2C8114B17F53F01_C7DF7090D5A434AF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC=C(C)C)(C)C=C | E99963C2B94340D9_53FA6EF2073BE834_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCC2(CCCCC2)CC3 | AA4636E95E0CBA96_1BA5CBF01859D1B1_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CNC(=O)N2 | 38AC9C7FA480E299_8B62137C0A788980_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)OCC3=CC(=CC=C3)C#N)OC | 7CE74AB64E84F3C9_D18F06908E607F2D_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN(C)C)CCCCC2 | 8B347C218C318853_E0282E304914EA1F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCSC(C(C)C)=O | E18E728F05D9FC27_0915D36E946F50EF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCCN2 | 1C13C64BCF1369BF_A4F9E1CFBCDCBFFE_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC4OCCN(C2=NC=NC3=C2C=C(N)C=C3)C4 | A5EB8B29C6E2FCDB_B33C7B1C08343E39_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2C(C)=O | 749AE9C747FDAD25_3FB5F0E1486F6306_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC(OC)=O | 75EE6906068171B1_981C83DA9025EDF2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCC=C2 | E0D3445D6A78E7BA_20EBAE57998F4916_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N(CCC)CCC)(C)C | 68F93BF03E55BADD_2000E42C2AAD2794_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2COC(CI)C2 | 08E570B92E552AD4_C496E34D7FE8D565_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN(CCC)C)(C)C | 3541F510D74A8C09_B619336F5883BBBF_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(C(C)(C)C)CN | 105E04F3A1ACC72F_F76CC9B0F1AE60F2_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)CC3=CC=CC=C3 | BF626F8F6B8D456A_5CA49D3F72344147_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](C(C)(C)C)CNC2 | 20BA4E14BE038141_96F322C4A15E4798_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(C=C2)OCCF | BF5B6E9BABB4CD2D_E31AFCA123DF7B30_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC3=C(C=C2)OCO3 | 995F0D650404D886_C411C4B8D7CD2579_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC[S](=O)(=O)O | BA0CE8D2BE703769_173AAAB46946FFED_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(ON=C2Br)C3CC3 | 96B7E8D100E7F32F_69194270978C18FC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC35C2C6C4C2C3C4C56 | 7E4674FAD914E3B2_0829F84D7446EE51_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCCCC2)C(F)(F)F | 68EEBD02481548BB_D00EA9841DB82796_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C(=O)C=C | 85623997CC78A5C4_B5AC2928EFB8F94C_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)NCC(C2)(F)F | 7F5C088716196D09_7C14E7D8E769162E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CCO2 | C6918C2CA0B5271B_9C4DFB53A99453D0_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN(CC(C)C)C)(C)C | 858A5170DCDC99F1_6F0D69FE647FD416_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C[C@@H](C)NC[C@@H]2C | 08885B71F2232CA1_70D53CE8F888B9EB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC34CC2CC(CC(C2)O3)C4 | 6DFB9C51AA2543B2_4FE4EA5CF5F5D80A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCC3=C2C=CC=C3 | DC4F737A4F1D95A1_76F51D74793D0C78_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(N(C)C)=O | 03130C3F3F87C924_111DCB7B9AEB51B3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2CCNCC2)F | 73A2B22359580D8F_D43FC8478C774C08_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCC[N]2C=CN=C2 | 6F5F7AE41A270930_81292ECAA7BE3ADB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C(=C2)C)C(F)F | 7CD8C37535C940A2_E08F2557B30231A5_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]([C@H]2[C@H](CN)COC2)N=N3 | 101A87F4B1D5AE7E_112C0E45D28DCAB0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(C)N(C)C | FCB40E6AD5BCBF52_6631D1D58C1E5198_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)C(C2)C | 9DC56214BB8E2E4D_A28DF860540BC993_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)NCC3=CC=CC=C3 | F01E462F1C089D79_0979045201E9B75C_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[C@@H]2CCCC[C@H]2O3 | 0124CEB5E803BCE2_99936E11A3A5F046_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@H](N)C2=CC=C(C=C2)C3=CC=CC=C3 | D8046A44ADB28D0B_898C9FBBB971788A_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]23CCN(C)C[C@H]2CNC3 | 267E09B5DAB05153_FADEF6C8B0BE1B40_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2C(F)(F)F)C | 91928361DDFFF9D3_6A01BAA39EC2242E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC(=O)N2 | 1B9A97F4859E5F7C_F0B97E1EA721F73F_6031_UN | 18 |
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