smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C[NH]C4=C3C=CC=C4 | 56B54D6F593270F5_4BDECE8018B30D3A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 6501F048E72F3914_2B416E871721D78C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCCC)C=C3)=O | 8A94F6FAC8567A4B_0DD76D7214E5522A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN3C(=O)CSC3=S | D1BD5C16B3144272_4B5F1EB3D31401B9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OCCCCCC)C=C3)=O | 42B0240C17ABBA20_7F60A08C84BAA5D7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=CC=C(C)C=C3)=O | B07BB1B04D7351B7_C6E97D5F42EA0F9D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)SCC4CCCC4 | 57EDA2509C38F7AC_489C5D5B42633E13_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(OC)=O)CC3=CC=CO3)=O | CA8224B08CC1C33F_5A8371EE7F0C07D5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=C3C4CCN(C3)CC4 | A1AD503EDC8009E5_ACA5A9E4903D5746_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)C=N3)N=C4)=O | 27F4094096C51871_DD72838AAB5368DE_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(COC)C)N=C3C)=O | A2C73322E55135D2_AAC6E83B2EBAB683_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]3C4CCCC4 | 6AA7169C32C88505_524D04AB7FE91C9D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3)C)=O | DBB2EF2688F03FD8_0F9AB349B62C2A64_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3=CC=CC=C3 | 168228413ED67F6F_9AA2DF419A4CF795_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCCN3)C)=O | 4FCB16302B004635_F91177F5EE7F1F8A_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4CC3=CN=C([N]3CC4)C5CCCCC5 | 65401502AF63738B_7A4C3864B020F64D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=C[N](C)N=C3)(C)C)=O | 5522B72D29D553A4_2D46FB5D8A8E243D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[CH]4C[C]3(C[CH](C3)C#N)C4 | 6366694B7559530E_E087687B7E5B12C3_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(O)=O)(C)C#N)=O | E8B512A94AEB15E0_EBA8646B11832D17_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](N=C3)C4=NC=CS4 | 101BCFAFB39A9504_7F3DE868A4882946_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)SC(C)(C)C)=O | 596D7AFD8FFF40FE_30A56AC0BEB3BDBA_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC45CC3CC(CC(C3)C4)C5 | 9DBEF71377E8D040_756D8FE7F30053A6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC=C4 | 02671EF2498454FB_89C9C14018F9687C_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3C=CC=CC3=CC=C4 | CF85CC73C9DEC7C6_AF92940E834FE30D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N](=O)=O | B52C0E081E21BE8B_50B219A01A6756B4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=[N](C=CC=C3)=O | 763E8411C5452075_F347D62F26C4A4D4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C([NH]N=C3)C4=CC5=C(C=C4)OCO5 | 3CF4A0E6F265CE9E_8013C1434A57D489_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N]4C=CN=N4 | 356B79EB57822ACB_49E21A9A3593793A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCC3=C(C=C(OC)C=C3)OC)(C)C)=O | 3706AD7D30C4D215_83A6221ECE8ADC25_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC(=O)O)=O | D37B9A5B3EBDC03A_78218B02929629FA_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)(C)OCC3)=O | 8F7C0F9214FCFDFD_E3036DCC83D72822_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C[NH]C4=CC=CC(=C34)OC)=O | 71C7D196AFA748FA_5910ABE0E7DFD877_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C[N]3C)[S](N(C)C)(=O)=O)=O | F24ED56A517812B8_D56029C9FDCEC2CE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC(=C(C=C4)F)F | 128BFCC0C88C14E5_1CD20048318732ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H](C)C3=CC=CC=C3)=O | 5301EE7C9B237967_86FE7356F3D754B5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](CC3=NC(=NO3)C)N=C4)=O | 400E72E5DF04329C_96927100314BE2BC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C([S](NCC)(=O)=O)C=C3)=O | 835E7D5A04773900_A27277B3E64121BB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=C3)C4=C(C=C(C(=C4)F)OC)F)=O | C56D48126824CC74_73B408A2573E4024_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCN(C)C)C=CC=C3)=O | 9A92B33644C0CAED_51BC980AE93DD30D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC(=C3OCOC3=C4)[N](=O)=O | 2AD4EFFE0E0AE2D9_39BCDB8EE1868A38_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](C)N=N3)N=C4)=O | 7FE724E8007D791A_58BA25260D13D693_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C(=C3)F)Br)[S](=O)(=O)Cl | D130A0731FF72BB7_F284CAFFC98ECDBB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(CC3)C4 | FC1F05995B8A6151_6BB8AB8103D74EBA_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4CCOC4 | B628D259CABB5217_C75A04FDD30D6A3A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(O3)C4CC4)=O | BF1DD2DA756A0879_CE7D4831166E6545_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=C([NH]C3=CC=C4)C5=CC=CS5 | 5574CE2E8EAFD3E2_E847BFAD7010CC50_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](F)(F)(F)(F)F | 3BA17131ECCAA151_EE0A103CD1DFD065_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)N4CCCC4 | 3290A0EF87BE11BB_E01F09EDF61C319E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(CCN3C)C=C4)=O | 6DA81FD45B1642B8_5B7C32E2733A2778_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCCC#C | 0627C1FBA0AAAC2E_EA84125846A3EE45_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C(C=C(OC)C=C3)CCC4)=O | 932B08BB2644C169_5ACAE7BC11EA66BA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CN(CC3)CC4C5=C(CCC4)C=CC=C5 | 7120785F0C4A0ABF_DCFD8BC562ACE7FF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=NC=C3)N4CCOCC4 | D0C65677438C5A56_46A1A18B277F0A0B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC=CC=C3)=O | BC41C145F7FA2BDC_F9E431AE5716DA5B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=CC(=C3)C)C)=O | 80B2C012CFBF557F_658AFDCF90458CA9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=CC=C(C=C3)F | 834A932C91D4BD52_6E380779170ECA22_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)(C)C)C=C3)=O | 7E6E034FDECA7DEC_305418A7321B3821_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=CC=C3)F | 40B129922ABF718B_ED9745A2B98810CB_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OCOC)C=C3[N](=O)=O)OC)=O | 3E03D31B96434E92_1DBF2280388B4408_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3C[C@@H]3C4=CC=CC=C4 | C36CC1E434F51EDD_44A250C4A7405817_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC3(CCNCC3)C4)=O | 9B2855DA8F38D117_E220FB2456E1B52D_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C=CC=C3)=O | 60DC0C4F550D9D8D_7B90426A14608F2E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(OC)=O)=O | 29D9FD52AE99F9FB_E60958BE3DB4F144_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=CN=C3 | 17B2C85E526CAC29_1DB67B69CF6081A7_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(N=C3)[NH]C(=N4)C)=O | C71EC8B76A36EBB3_9B78048CD8C16FE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NO3)OC)=O | A3B6633B3D61E653_0D301C4C01FE520B_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=NC4=NC(=N[N]34)C)=O | E9AA800359DDDB43_25F09174D85A2506_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(COC)C=C3)SCC4=CC=CC=C4)=O | B48A12D7FB038373_95F8CD72093534C3_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3CCCNC3)N=C4)=O | 34EFFDA491AE186E_2E28FEE8BA531F8E_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC3 | 3673142096006701_D7909A5F4B25EA7D_6038_UN | 20 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Br)Cl | 0BDD9C9CBD49B9E1_6854886F90DF4863_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[N](C=C3)CC4=CC=CC=C4 | 568EC992DA15EF89_46DE5EFC92DBEFA9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CC3)=O | 28332665ED843EFD_2B0A6B0508D013DE_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC(C3=CC=C(C)C=C3)=O)(C)C)=O | 4172C33A7E25511A_F16FF3FB65F52824_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC34CCOC4 | B1D0B5E0BF03A270_A0EA19B745F296C1_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(N=C(C)C=C3C)=O)=O | FDB856C281D1B7D3_9ADF26D17B8236B2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC(C3=CC(=C(OC)C=C3)F)=O)=O | 5FD1227764690772_3F9A2BD4B4E28D80_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4 | 574EBCB5607DE897_315B29E93A6FB68A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(C=C(C(CC)(C)C)C=C3)C(C)(C)CC)=O | 66D403FBCB20E382_9509B2005787B953_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC5=C4C=CC=C5 | 39B5F1F94F3725B6_2B9DDC4DD63BB037_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=N3)N)=O | B36B81CEEEF30507_40379FA385FB15FD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC(=C(C=C3)Cl)Cl | 8E270AB3604429A5_7E20A344C47DFCF2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC)C=C3)=O | 120801039DB6E7CA_304DFA0911DA1DC8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)[N](=O)=O)C(OC)=O)=O | F12F6329126BBA8D_01CD94E6665F2ACC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(C)C)C=C3)=O | 66EBB6A9CB9B558B_EBF0EE444DAA2A0C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C(C3=CC=C(C)C=C3)=O)C=CC=C4)=O | 908EC3AA3C8C0070_5D10B41FB9DBC4D8_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)[NH]3)C(C)=O)C)=O | 470316DDEE5326E9_93BFE2A5706FD0DA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(N(C)C)=O)CC3)=O | 198BD637AEE5D064_57253978BDD88B61_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(C3=C(OC)C=CC=C3)[NH]4)=O | E76BB3DB28DD95A5_3197EEA71417CAE2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)[NH]C=N4 | A6018C0915AB3000_47C625E8D965D49C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4C3=C(C=CC=C3)OC5=C4C=CC=C5 | DE91AB3F0B8083EC_FE4DCFB6EDD1FBCC_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C[NH]C4=C3C=CC=C4 | 6DAA912E17322E95_62198760D8E0CE35_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3OC)OC)=O | 5B260400D93EF018_4AEDCBDD7863A6B4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=C[NH]C4=C3C=CC=C4 | 14EB208AE9D3E69E_CC1AB52DC9B3369D_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(OC)C=C3)=O | 6174887FD2111A52_A46CEA68BA292650_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC(=C(OC)C=C3)OC)=O | FC994004D08711E9_4AE714709960AC44_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=NOCC(OCC)=O)C3=N[NH]C=C3)=O | C2D1F15CBA69D9EF_A4CF4474DEC71801_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(C3=CC=C(CCC)C=C3)=O)=O | E8EE1136CBE1E10D_40CD32DF13DCCC5A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(OC)C=C3)=O | C31827A4BB353B11_60713CBBA2424DD8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[N](=O)=O | 23D0B8D4F15ACBDE_9958C846176ADB9B_6038_UN | 25 |
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