smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=NC=CS3)=O | AA67BE9DF466E3F0_2BD2E264D809DE3E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(O)=O)O3)=O | 2E5B53322CD20BAB_8D61F0B26656EA5D_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(OC)=O)O3)=O | 78BD61E3182D2877_E6BBCB513740455A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC=NC=C3)=O | B9D874DBDF9F8FC0_3BC07CB5C0E2F8AF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CCCN3C)=O | 3CE02FF47B1F05D3_A457D7FD91D4B7E5_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)[S](=O)(=O)C)=O | 4A12B55B8F0BC3BF_DDF9C8C1F822B529_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C3C=C(C)C=C4)=O | F409F480C0640C25_F80E57618273A6CB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3C[C@@H](OC)CN3C(=O)OCC4=CC=CC=C4)=O | ABEA5295DC38794E_8D09FB4F74C254F8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=C3[N](C(=CC=N3)C4=CN=CC=C4)N=C5 | 8289495E97B3D8E1_8C7225E19D9F9CC1_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3C=NC=C3C)=O | 65E86D6DE42E8C04_2AE03E69905E23EF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(O3)C4CC4 | 02F32272CC331816_9A05A9B9435AF7AA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C5(CN(C3)CC4=CC=CC=C4)COCC5 | 3CA6FAB126A01FB5_F382C39B3B140FFB_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C5(CN(C3)CC4=CC=CC=C4)CCOCC5 | 252D1D25CC9E4A92_37256336B1B7EEDC_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=N3)C4CC4 | C58DF3B653FC0ED9_8B7543A58A849EDD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)C3=CC=C(C=C3)F)=O | 95B17AC973575C26_E63DAEC48807B9B0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C[N]4C=CN=N4 | 02C1300B6961A502_3A2A149F693E141D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C([S](C)(=O)=O)O3)=O | 35C6604DB73D1802_06316BA7E04F95ED_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)OCC4=CC=CC=C4 | 587A7DD52EFA7272_9F6F0E84AD61F9A7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@]34OCC[C@H]3CNC4)=O | 19E66653E3BD79C5_9F3EDADE22DFE0BC_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=NC=CN=C4)=O | 1803D3812B087790_D6D7427ADA1521EF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)C#N)=O | 334F457A8CC742D9_99417EE5FB2E5061_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCCO4)=O | E2DDC418D6FC39C8_A1C8DF772B3B5F1C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)N4CCN(C)C(C4)=O)=O | B1130D8FF09F7943_A4647D7F01EFA716_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3OC)F)=O | 10B67922282EC46E_30A7A29D6FB4229E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C=C(C(N)=O)C(NC3=O)=O)=O | B33D8D77E595DEFF_0F8EE8026891C5D8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=CSC=C3S4 | E71FBF0B469A7CD0_6608EA6F3B0BE8D4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(CC)CN(C3)CC4=CC=CC=C4)=O | AE5528AF948E83DE_712DCB440DE40DCF_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N(C)[S](C3(C)C)(=O)=O)C=C4)=O | 36C82B648C1585F0_9959CD363211ECD0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=NC(=C3)N4CCOCC4 | FF65282B24E4377A_CD212AA1ACD983F9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C3)C4CCOCC4 | 0305E4E5E0774E68_DE2DB21C3154E1A1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCC3)C4=CC=C(C=C4)[N](=O)=O | 9A25083176DC229C_02185CEAE6585B85_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3CN(C[C@H]3CCC)CC4=CC=CC=C4)=O | 390898E4BD2BE4EA_328ABAF960EC0138_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(CC(OC)C3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)C)=O | EC5B291A3B5F4A0A_28785A8F0EEE6DDE_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3N=C(C)OC3=O)=O | 55A6A5E75DD662C1_2066641F1C9AE377_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=C4C(=CC=C[N]34)F | 1762AB3F24770915_D088BEC3C4B3ABCD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCN3CC4=CC=C(OC)C=C4)=O | 7EBDBF6ED29B2046_55B1AD3CCC061A1E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5=CN=CC=C5 | F856440C4ACED0FA_F7141388532F0B8B_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5CCCC5 | E52425861EDEAF38_AEC028F985AC0D46_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C(C)C4=CC=CC=C4)=O | 6A9D6249E45F71BB_76337EF4A8ACDF64_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4CC5=CC=CC=C5 | E841849089A04117_7C6D39D688D08DC8_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C([N](N=C3C)C4=CC=C(C=C4)F)C)=O | 8D91131CF3B18501_FB524A856D37C3DA_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)[S](=O)(=O)C=CC4=CC=CC=C4 | BA7A0BCE2C5149D7_7C23645B10B1425D_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=N3)COC)=O | F2A2C77C41777C54_D5BF4797ECC5053B_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4=NC=CC=N4)=O | ED89B20B96FC5CC5_02FDCFC55CDB1015_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CCOCC3)=O | E9FEDF0CD2FEF0BB_3A53BD6263FB70C1_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@H]3C4=CC(=C(C)C=C4)C)=O | 501ED083D2A8A31C_A7D3AA4DC68C0884_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C4CCOCC4)=O | A6427F8281413279_25F7D35B8652C23D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(O)=O)NC3)=O | 4B699A907E5943F0_79891CC19EA12068_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)O3)CN5C(=O)C4=C(C=CC=C4)C5=O)=O | 7C07B41B208B4E2A_EE7F187FBE5CCE82_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[N]4C=NC=C4 | 9F84F40ADD011819_0C0B56740B46DEBF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C(=CC=C3)Cl)Cl | 95F45EABED80120C_C199342598C15177_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC(=C3)C4(C)CC4)=O | 603A28F648DEC10C_8D0FE64024B58452_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC3(CCCNC3)C4)=O | AD0F5DA1AD805ECB_15C0A83CE432878F_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(CO3)=O)C4=CN=CC=C4)=O | 2641B5C1754A1F5A_E967EE24DACE79F5_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NC)C3=C(C(=CC=C3)Cl)Cl)=O | B846489DBDBF07F2_70B2844162058282_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC4=C(C)C=CC=C34)=O | EB22BDDC514E4493_1267422FE949A2C7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=C([NH]3)C)C)=O | B4F1C1E5E940936A_259E52621827241C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCCC=CCCCCCCCC)=O | 03BB378D54937CE2_99E2A6EBBD4ED6BF_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4N3CCCCC3CC4 | 8A8418C9B6F97215_2193019FA6B64E22_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=N[N]3C4CCOCC4)C)=O | 774EFF3429601273_0179D60B526230B1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=CC=C(C)O4)C)=O | 9EF901C0876B0156_29AF885175C04104_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(OC)=O)O3)C)=O | E26ADB7C3803D094_3F84D9323FDF42CA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C[N]4C=CN=N4 | 4832A49FFC0257FA_ED617A0873C6CE2C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CC=N3)S4 | 0A3A54C75BC82188_E73AA7E1EFDC1B62_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C)C4=C3C=CC=C4)=O | 8ABB7764A6953168_CBB1E5031B9EB0FC_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)[S](=O)(=O)Cl | 98757D8EE97CBB9F_B7E71E98CC2B292E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=CC(=C3)OCC)=O | B4F7DE0C2A6D7E84_88EB8126F8588985_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C4[N]3CCOC4 | AE47224C317EECAF_8D83EE78497C130E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CC[C@@H](C(O)=O)NC3)=O | B91CC377DE746B22_9BD37902E6CB9155_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(CC(C)C)C=NC=C3)=O | FBE7418E5BF98A9C_8D4AD53712C76EE8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CN=C3)Cl)Cl | 19369B1AB0BEACB0_CB9C574D284DA557_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)OCC4=CC=CC=C4)F | 9CFEDAC1E6E269D5_996CD664993273A1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCN(C)C)=C)=O | ECE6A5A6377250EF_A57F8ADCDF6EA39B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)Br)Br | 84D9CCD54BFE25EF_29024426B4F8AA80_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(C(=O)C3)C4=CC(=C(C=C4)F)F | 8C9F802DC491E8AC_994FF6B67197AE34_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4CN(CC3=CC=CC=C3)C[C@H]4C5CCCCC5 | 84AC9A4C412C76E3_66ECDFC705C2C71C_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC34CC4 | 72EA043F4E63B7D0_510599FBE1ECBC03_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3CCOC3)N=N4 | 696AFEF696A50CD1_9735AF9F8CA33A59_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)C4CCOC4)=O | D1C488613970F726_AFF9EF286C5C7450_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3(CC3(C)C)C4=CC=CC=C4)=O | E0B5E569B51DC086_C17B6E81C10463D0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)C4=C(C=C(OC)C=C4)C)=O | 729A8F4AE581FF3B_628CDF59BE17A152_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=NC=CN=C3)=O | 4BEB1287DFCB0DEF_DC6FB7B61EF065B8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)OCC3)C)=O | EE879CF16708A99F_EF5619FEFAD91DEB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(C)CC3)C)=O | 045D5442983FE786_04EE1337DB2166BA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCC3CC)C)=O | 6EEEE90C84A6FDD6_1C3C0BE3A33056B0_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=[S](C)(=O)C)C=CC=C3)=O | DB8E82E4F6E2C0FB_891E00046F0A49AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@](C)(CN(C3)CC4=CC=CC=C4)C5=CC=CC=C5)=O | 0D5971C5D1BB813B_3DE30FE06201B68D_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](C(=C3)C)CC4CCCOC4)=O | 1147A6B64A54251C_9973FDE9A2E44164_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)C4CCOCC4 | 45430FA8190FD73C_8B9DD7DDC02F4A0C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C)(C)CC3C4=CC=CC=C4)=O | BB496C349EACE689_0FD106BEC7A4D869_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(CO3)C4=CC=CC=C4 | 2B7A3AEAA4856A1B_09B36A0341457467_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C(C3=CC=C(OC)C=C3)N=C(S4)C)=O | D2BD5229CEFF9A5A_4BA2BA3665879702_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)OC4=CC=CC=C4)=O | CC006A82AE125A20_E18861D21FD43F41_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CO3)=O)C4=CC=N[N]4C)=O | 171E3A1AD1FA77BC_B6F8D59147C47788_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=NS3 | A31106B4CE7C9572_218C93F00CD28F69_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CC[S](=O)(=O)CC3)=O | B697636790445A6C_2AE500D180B749C2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3N=C(Br)C(=N3)Br | 04E238BE47E726E3_65B50DA8A937F75A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)SC=C3)=O | D708507194D7AA57_1F41B395FDF510ED_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NC3=CC=N[N]3C=C4 | 0F46F7D7B5662F64_C470A5E6E7797F4F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CN=C(C)S3)=O | E1382CDF2CA983FE_237B28C68E71CCF1_6038_UN | 24 |
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