smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(OCCC)C=C2 | 4CDB9301F845DF3D_DAF8CFC092C6453D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOCC(F)(F)F | 9CEC063D3E90CBF3_41A096E9786F416A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC(=C(C=C2)[N](=O)=O)C(F)(F)F | C59EE64298AFF164_988515635D73AF5B_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C=CC(=C2)F)F | 98384AE469690034_86E352029C4D2E2A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(N(CC)CC)C=C2 | 5194C3E091F54371_2805AB7FF9077089_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[NH]C3=CC=CC(=C23)C | 58AC037A380355ED_EF6B80B3126505E3_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C)S2 | 0B71E6DBD5BF6CA4_F04FBE73B39703A3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCCN(CC2=CC=CC=C2)C3 | 8F45029B6A0C9700_58E7D0B3D3E58016_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)C=CC(=C2)C(=O)C | B7DDE3199B8D1813_EC91B3F0DEA5F417_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(CC)CC)C=CC=C2 | C9CA2116E459BC4B_5072416FC4D62C30_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)N3CCCCC3 | FE982CB5BD24E509_335DD693A4058D72_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=CC=C2)C3 | 60D276283803E27D_155CBB31F02492BB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCN2 | 7F427DBD939A3126_4E991F4A431C24E9_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C)C=C2Cl)Cl | A593C2C31D878710_ECAAED2E9C8034BB_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C(OCC(C)C)=O)CC2 | 3334EBBEFA7F3CD2_FAD49DD73D8FC1F1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCNC2 | BB6D6CFEEAFE45AF_8E201E9BC8CB6CE4_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2NC(OC2)(C)C | 7D47DE0853D9CA02_12916CB873FAE0BC_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([NH]N=C2C)C | 36705B71B85644FB_FDEAD0C4EC284FEF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCNC | A711CC68E73C218F_A1749D12FBE4EA27_6031_DP | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3N=C(C2=CC=C(OC)C=C2)C=C3N | 785B26C7BFF42015_3BBD15B04DA27D35_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CNCC2 | 3A2B0A3BFC014163_BA55D2C217B01DDD_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNCC2 | DC3CB9D609180D7C_2144FED94A805376_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C([N]2C)Cl | BFB3CA0169EF7520_55E984FCBF8540D8_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCCCCC2=O | 039D60AAAC7D8C3A_21B870A7BA310BB4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C(C2=CC(N(C)C=C2)=O)=O)CC3 | 7F4D9B1336759C46_E060530085B5000D_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCN(C(C2=NN(C)C(C=C2)=O)=O)CC3 | 8393EAF24821E89C_7E5066979CF2B3E9_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2COC(C)(C)O2 | D20AB86ED3122B4C_FB52E68ED247F4AB_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCCCC2C | F9D8B0F81D9DCAA8_6806DC37C5A6EB8D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C(C2=CC=C(N)C=C2)=O)CC3 | F31A8256BCAD089E_309E823CA89F95B1_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(C(C2=CC=CC(=C2)N)=O)CC3 | E7FCC37068154263_F334CF87238DA65D_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C[N]2C=C(Cl)C=C(Cl)C2=N3 | 13B07ECDDFD5A4C4_08F247E28E3F0B1C_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3C(=O)NC2=C(C=CC=C2)C3=O | 5E44B7B0462831C3_6EFC1C6E228F083C_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCCCN2C(C3=CC=C[N]3C)=O | 618A5871C6D259E6_5FD7031F2DD7446E_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC(NCC)(C)C | 8227A0E09E822921_95AED3933F83C72F_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(NC(C)C)(C)C | 1DE09902722F6501_B57A0377E1B95790_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C(S2)C3=CC=CC=C3 | 3B269552E42C52B8_AB63BB58DC62D9BA_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=CC(=C2)N)CC3 | DC8AE8DB1D87F917_849C5DA1B0CE8B2C_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=CC=C(C=C3)F | 7552948BB77735CE_448A3AA2E4E792EB_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C(OCCOC)C=C2OCOC2=C3 | 5166B016E3FE83EC_222A02F71778EEEB_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=CC=C(CN)C=C2 | 39BC2ED6D7FF89FD_08469C3FE96A0F57_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3=NC=CC=C3 | 8E59C357B6CAF538_6199C5C169A07B9B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)[NH]N=N3 | 8A86947B6805DD79_A287B53EBE6F3F0A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[NH]2 | 9FF14973C723ACE0_EFB4427CFAE8665B_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C[N]2CC(F)(F)F | 9726C69D6E944BED_D95DF4FB9B7B9CCF_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=C3SC=C[N]23 | C934E6B51D94CE74_844F72FA83382CC7_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=C(C=C(C=C2)Br)F | 91923E60E21DE06D_3F120FE9FBB3BFBF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(OC)=O | 6CD0BF5E3C3730A2_A601255E0E949EC5_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)I | 9B771CE980750409_A2C53DED92173096_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC(C)C | ACD604942E227BFB_7D1317912062D391_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[N](C)N=C2 | 068592338DFE5CE9_34CCF1E0BC90B328_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCCC2 | 03F9A33B895BA8CE_0516678068A6060E_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(N)C=C2 | E0B18C6F1ECCACDC_39C538FDBFFC773E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(OCC)C(=C2)C)C | 8539189B128DCA07_047EDD91775BAF5A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=N[N]2C3=CC=CC=C3 | 5078015C48B077D2_F159F1C14E8DFA97_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(N(C)C)C=C2)F | 8B6B372ABEFC76B8_2B169C12759D7124_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC(F)(F)F | 2F5D516A76F626B8_E631CE818E571B2B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC[N]2C=CC=N2 | BA33D31656CCA603_D1CD2C10AAFA1C65_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)CN | 75E358AF77E23B82_643D6D425B6B9995_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Cl)N | 17C880D5CF2B0C8B_8868ED422C709B6C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3=NC2=C(N=CC=C2)[NH]3 | 3109CB42108531E5_CAE736A9B7359F57_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NC(=CN=C2)Cl | 7CDACBEE849E73B5_C2B7975ACACC013F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCC[N]2C(=CC=C2C)C | CEFFE9D2E3CE0A1E_7D4C91BD4A528568_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CS2 | 247FA73A4453E6D1_5A2165ADFC3FEBC3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCN2CCN(CC)CC2 | C11F753D45DEFE2F_9F20B4D96C2AF422_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNC(=NO2)C3=CC=CC=C3 | 05E094B8F86BB974_7B9E4869F8D6760A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2CCCN2 | CDC26D1920EC923B_2FB2D1376050A586_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NC2=CC=CC=C2 | 6E87F5A4484650B2_E0A8ADCDC8B23594_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC3=C2C=CC=CC2=CC=C3 | 0863AD5CB551FEF9_D11467E2CCCA2A7D_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C)C=CC=C2C | F184E114230CB9D9_71E961B2437FFBE8_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2CCOCC2 | 3B98F9E948878757_85DDC54A8732EDAF_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=CC=NC=C2 | B97F1F0650D4061A_2B16248F3B7C9C90_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=NO2)C | C6B18F4348AD820E_16D16EB5243A3730_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC3=C2C=CC=CC2=NC=C3C#N | 8406303ACF166DE7_92A9440E2E69825F_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCN(C)C2=CC=CC=C2 | F76E5872B1790ED7_B42A4C54D0B29007_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)C=CC=C2Cl | C45D31FAD043F83F_D7D899178099ABF1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=C(C=CC=N3)[N](=O)=O | B9067A76194626EF_595D6EB8BA3631AF_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCCNCC4=CC2=C([N](CC)C3=C2C=CC=C3)C=C4 | 4556FD4F780328B9_3218ABE0B0ACD679_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C)O2 | 03B374A554750F82_70D664DCB0E92BBC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)C3=NC=C(C=C3)[N](=O)=O | D8C25F4EDF8F9BE1_531DDE67F92DF4A2_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(=N2)C3=CC=CC=C3 | C41FE7F9D027CAE1_6345AA036E1E3CF3_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(O2)C3=CC=CC=C3 | 144CC560DB5585B5_F1B8EF0C3748A75E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCNC2 | 3E62362F53B80A1B_292D4E9882439D43_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C[N](N=N2)C3=NC=C(C=C3)C(F)(F)F | DE31E1140B49F2EE_DF344EAC25D51C35_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=CC3=C2N=CN=C3Cl | F3CF9E7CB0D0CBD8_2B5E3B3B73C448D4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCN(CC2=CC=C(N)C=C2)CC3 | 9774F072F1C0C500_0E5AEBA814E2C8F9_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=C2)N3CCCC3 | D97E5084EC4D3B44_D1FA7FD0782E0E62_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCSCCN | CEA28A155F4D088D_F41890394B5E0EC5_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNCC2)NC3=CC=CC=C3 | 9C05FCD3E49AF21A_F094763F1DB9F866_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCN2C(=O)OC3=C2C=CC=C3 | BBB983EC6D0EA2E8_149D0A4CBEE81BBA_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCNCC(C)(C)C | CA737B4D33FE01BC_07A75CB6A3AE0F5E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(N)C2=CC=CC=C2 | C2AF0EADA4FB94F1_E066023FCF4288C9_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(CN)CC2 | 2EEC0F774915709A_B99ABE596ACC7AB4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCSC2=CC=C(N)C=C2 | 7E8C0BB33AEBA133_1BA3F69396B3F5CC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CCNCC2 | C2E58C2B30B91F69_5FDE11D9A5B55E0F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCC(C)CC2 | F5703AEE075267EC_4BBC67213A1F22A6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCCCC2 | AF253E3385361E0A_04EE51E4856DEC37_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCN3CCN(C2=C(N)C=C(C=C2)Cl)CC3 | 93C0141D722E7AC8_188935C7CFE55ED7_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=C(C(OCC)=O)C=N2)N | E91B7EF833D05A64_BC94B4A7973842CF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CCCNC2 | B2F2EE15D8B6BD07_FABCE2604D08468A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)CC | F11D35D508AFC51A_A5BDC5C8AFA1990F_6031_UN | 19 |
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