smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2CCOC | EE828AD41659B43B_5EE5F9C79DDCF7FE_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCO[C@H]2C3=NC=C[N]3C | 7138EC6051D65CDB_FF06143593FE1448_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO[C@H]2C3=NC=C[N]3C | 4F56951D7D1E9FA7_0B2F5700C5CABDFF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=CS2 | A43D06BC8628CDAF_D0C299DA1A15F639_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C | F08F2EF5431DC8B7_B9FE2341E44708E6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)(CCC2)C)N | 123BFA06430AE9E4_250653D2A2BF79C6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC=CC=C2 | 8940D890A0BFDF8C_F017A7C157296556_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)C | CD001076EBA99527_7C629FFD3EFE666F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2(CN)CCC(F)(F)CC2 | A2114E8134F73D89_6C72BFD15358794A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Cl | B97A9DEB078D4C2B_712D602AEF0864A0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC3=C(CC2)C=C(C=C3)Br | BE0F7EBEE58C3172_7CBC54772B3BD7A2_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(C(OC)=O)C=N2 | 1E8054B0110758DD_0AE16AE8BD1D4405_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)C(C)C | 7CEB9E201A98B116_122EA120A3206284_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCNCCOCCOC | 158C372EAB6FD510_805B3D8D06B66AE8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(CC)S2 | CDB00B5AF08E7B5B_9AAEAF236B51F4A1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl | CEC89D9A10537827_9FF00F4E2C6BDDC7_6031_UN | 30 |
CC(C)C1=C(SN=N1)C(=O)OCCSCCCCCCCCCCCC | F2D91B03E76D9307_D5F760BD0DCB87BB_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(CCC)C | 1805BFAF42540E58_61AE9F49B54E0E2E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NN=C2C)C | CF03D18A2012F373_E18B195E101B3B7C_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2F)F | 419CDF6F8F87F0CB_9AE36CA7D0FF9F1F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](CC)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 8CC0ADBFCC076A70_B19047BF70AEF7AC_6031_UN | 33 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=C[N](CC(OC)=O)N=N2 | BE99367F77A61725_F6B072C8E03EB489_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)C2=CC(=CC=C2)C(F)(F)F | 0B59180526091E6D_38A10F164A97527A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCCN(C)C2 | BDB12079C2BE7104_7B30A83D50D8028E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](C)CCN2 | 75847EB745354F69_85ED61E58A21E8E0_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)N | 495446C2856E390E_4A31CF79ECC4ECE5_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC(C)C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | E45C8D91AFD78E47_4BA836988F7DC809_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC3=C(C=C2)OCC3 | 6E0D7F1C56359576_3A5B9BEBF1AA173B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC=CO2 | 7A5A6C528B702223_E759EC4110066B58_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCN | 3A52A1ED3210AD42_8BCB66C6F728706C_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)N | C9A13615D4A2CCA0_BB9865FAB1485C2D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C3CCNCC3 | 463153F4B5EEE185_F51224B7D7A43D0C_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C3CCOCC[N]23 | E688963ECCF89433_0DAC36EF7B0DB7BB_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC(C)C | 88A6E58D4634D69E_79E92A192D701EEC_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN3C(=O)C2=C(C=CC=C2)C3=O | 1FAAB67692754B10_10FD951012DC3886_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)OC | 114C9A6384668201_997DA426AEF8DC86_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)C)N=CC=C2 | AF4E5DD6820CE39F_89AF6D24B7EF2B5F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](C)N=C3 | B3FB84B9C2FE7193_170BFEE6126ADF0A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=CC(=C2)OCC | 7F85EDEF52568E2D_F3AD36F211B320E8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(CC)N=CC=C2 | 39B4816D8AD5E208_55BA23AAF1BB6CF4_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)COC(=O)N2 | F5532277568D7F75_C6B8E5D2FA33E12C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OCC)=O)CC2 | 17B19CAA82A0F9C8_2ADBF0CF9BA245FD_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CS2)COC | 8D97AE8E10DC3E85_2515072A2D982CE1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCC(C2)CN3 | BD3B4E3255DCD6B3_5CA3C256A43BC9DB_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=C(SCC)C=C2)Br | EA1108170B26C05E_05B78FB8EA28FE83_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=CC(=C2)Br | BB8175EF2FA53B49_CBAC1B0FC9F237C2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC=C2)F)OC(F)F | 9B9236C056F70CFA_92BF9061CC1D5C52_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COC)CCOCC2 | C856DE7CF97DC53E_98A2806E44EF7147_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=C(C(=CC=C2)F)F | 97DE481BB55A5FDB_A896CF75761B4745_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=C(C=CC=C2)Cl | F26A970CD999E974_1D1881205BEB1670_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC2=CCCC3=C2C(=NO3)C | 3CF15F6761EBF1E2_391989B0A788C141_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=NC=C2)CCC3 | CF1505BDB1D2D4AA_7EFAC5C81D6317D5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC)COC(CI)C2 | 8D1240C24CED7E15_08205E234077915C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OCC)C2CC2 | E3D8261A3C2B0D12_9D8A57AF26FA4D5D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCSCC2=NC=CS2 | 3D18E93B85D359F4_170F679E02CA941F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC2(C)C | 41B5CBBADDFE947F_C35E96AED43E6205_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2C(C)(C)C | 4E939779BC6DBB5B_A1CB5C8C9AE09E26_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C(F)(C(F)(F)F)C(F)(F)F | 5F0E8CEB50335106_61B5EB0318F0658D_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2=CC=CC=C2)C(F)(F)F | B168ABDF2D57C35A_5F4392DC1F157017_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCCCC23 | 2DCE1F9C34C344DF_53B27F84E90AE9EF_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2CC3=CC=CC=C3 | D243DE8DEE73A24C_FE351B5CEC29CD09_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2=CC(=CC=C2)Cl | 1C4B21A38D97B8C4_D5502A4B49117D89_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC(C)C2 | 4D706A5AEBA83695_9EA3A61DFC4DE551_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC2(C)C | EE6FF81CE7674EA6_460520952C067799_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OCC)CCOCC2 | A98A871E604F9C06_AE597114D5ACF9E4_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OCC)CCC2 | 9034B9817EE6C1DF_E2F796728DB6CA49_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCN(C)C2=O | CCAA3D87E9E80049_218EFE529C94B9DA_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](N)C=C | E2D63B863EE4C9A9_9927617495B5EF5E_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(C)(C)CN2 | 725E8A3B5E7773C8_62CA7738B6CD38D9_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(CCC(C)C)N | CCCEDBE0B51F8809_4D92FECA817C1F84_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3CC2=C(C=CC=C2)CO3 | 4A3F13BBE0EADF2F_BB3FB25E6BA815BA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)SC(=C2)C | 666044A9C2E4F19D_611AB29103E63851_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCOC2 | B2282937C0DA139A_A3F22FBF56B311B1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC[S](=O)(=O)O)CC2 | 57640F69954D755A_CF06DCDFFF880035_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)C)S2 | E22E8306807860BC_808EF2371A966FC5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(CCCC)[N]2CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NN=N[NH]5)Cl | 54572BE628D0F957_25EA00381FD72237_6031_UN | 40 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C(=O)C3=CC=CC=C3 | F7382CDBF67DE9F1_93D8170E6B561F98_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CCN(CC2)C3=NN=C(C=C3)Cl | 8511A383E413D687_46ABA90EA77D6DF4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)NC2CCC(CC2)C(C)(C)C | 3483582D410155FE_4F0E6ED75CF02B67_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC#CC2=CC=C(C=C2)[N](=O)=O | 23EB29620928AC1E_E4A8D37B5C89F2F1_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCOCC2)O3 | EF93FAD693A7A61E_334E95DE1EDC631E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)F | 67AA23A4F9C2FEE6_EB0DD2AF8F5D0511_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C2=CC=C(C=C2)F | 249F482D181EF007_CE658F0A41D24409_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)CBr | 1818FF461A8F9D5A_483F611544523F81_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN2C3CCCCC3 | B8121EA3AA57CCC6_E755232018756DF6_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)[N]3C=C(CN)N=N3 | 556C0FCE6AEF088D_697254AA748437B9_6031_DP | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)F)Cl | 5EC8E108DFAF9FFD_E20077546811100B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CC3=C(OC2)C=CC=C3 | CBF77785A20FF371_05CD446491A38395_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2Br)OC | E264477FE6199BC8_029A6CB3C8AA262E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Br | 5B2F2612075DEEAF_18BF0F8D7ED64FA9_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(N)CC2=CC=C(C=C2)F | 7B3C7BF095A08969_F9093F8569F0A2DD_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCOCC2)CN3 | 96E14F730D73F17B_06D4705E92A42A37_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CCCC2 | 7D1569BCF10B1405_71653C05F24773FC_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C=CC=N2)Cl | CFB579AEE3BBE257_A572A5501B203EF1_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CC(=C2)F | 7A679AC3525D7202_A7F9AB8552D0BB99_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CCCN2C(N)=O | 43602465F0230B4D_3971D5295AA2A2B3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(CN2)(C)C | 725E8A3B5E7773C8_5E6DA4961A3B7C1D_6031_DP | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)Cl | 909F5DA20A7058EE_5DB6F081E702D913_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3=N[N]2C=C(C=NC2=N3)Br | A3BC1DB5E591DFAE_F284B1A00F42411D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](CC)N | B4A6EB3DFE79B06F_B12166E466847737_6031_DP | 16 |
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