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)C3=C(C(=CC=C3)F)Br | 2881669B9C1F6EB9_5FC0D5DCB7C1EA87_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC(OC)C3)=O | C422EDEBCB243390_4EC496DCB04D79DF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(CC#C)N3C(=O)C=CC3=O | FE0B63AA9E373784_430B2FEE08B7CF7B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CCOCC3 | 4BCCB8DA4F440F7C_2B617592CCEF8BBD_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(NC(OCC)=O)SC=N3)=O | 71BD4F08DD3D0760_B8ABA97013935789_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=N3)SCC)=O | CDBDD773B06A34B6_ACD4C4BEB7B63F28_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)N3CCN(CC3)C4=CC=CC=C4 | 27A7F2192BDE8F11_0300AD61AC2703C0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)=O)[NH]3)=O | E7A3DA8B0EBE9287_1BC8EF35C22EE8CE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N3CC(C)C3)=O | DC5465C74459D4E2_C9E0D7C9ECCC60B2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CN=C3)O4 | DB13EA6D5ADCBEEB_14C6189F281B3FFA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CC=C(C=C3)[S](=O)(=O)F | 6552918E51B7C54B_50F899F89A75A978_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=C3)C(OC)=O)=O | 1363386FDA8E2122_30FE4B348737D6A4_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=C(C=C3N)C4=CC=CC=C4)=O | 03B8CB1B8409BE64_CBBA0C09A053627F_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C#CC3=CC=C(CC)C=C3)=O | 9CFB17A821A9F773_569839C8461BE64D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(COC)C)C)=O | 571C9CD51FF3F7C6_97F27D3777480797_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C(OC(C)(C)C3=CC=C4)=O)=O | 81C7F6EECF64CDC9_E7CBA0BCB3B6DD43_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(C)O3)=O | FD4BC45D1724D8B6_14BAEE2080FEB460_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(NC)CCC3)=O | 91712F95D5113BA5_A9CD47E250E080F2_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3([S](C)(=O)=O)CCOCC3)=O | 4A1A696F3D039B0E_2DE620FAC921F6F4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCCN3[S](N)(=O)=O)=O | DC251F63DC98FFEF_09F2ACA9F25E4E9F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=C(O)C=C3)=O | 086B44E4EAD41FB2_D8612290F3559326_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCC4=C3C=CC=C4 | 1E4C30687D1E901C_1DAFFCD3F8F02774_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)[N](N=C3)C)=O | DCFBCAF1F4D775EA_A5FB0AF53886A7C2_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NC=C3)OC)=O | DE3F1211F9D7955D_7AE2D7A2E69CDDB5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4=C(C3)C=CN=C4 | 7F144C70A21051DB_598256DEAA8F6882_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C([N](C(C)C)N=C3C)C)=O | 07EB9AB6DACBC559_287709CEA3BE31AE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)C)N=N3)=O | 16315F5C7B5EEA21_47F85CDBE0927FD6_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=CC=N[N]3C)N(C(CC4)=O)C5CC5)=O | 009035B161D0EB6C_3081BEB6E53B02A6_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C)CC3)=O | BFD17403257A4F76_E832F072619BA72B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(OC)C=CC=C3)CCCCC4)=O | 2C86B3B70B76D7C6_8809CEC03460B675_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(N(C)C)C=C3)CC4)=O | 57BF37459D15E6B4_AEEFF800F1138A1F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN=C([N]3C)C4=CC=CC=C4)=O | 0CCC4CAB8EC43CAC_765F4D0535E7499C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=N[N](C=C4)C)=O | 82F0F73E0F564A95_CC7807AFF3696590_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC(C)(C)C3)=O | 600E1F3853468AE9_F642CFF7639A43AF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3F)[S](=O)(=O)Cl)=O | 2B5962A567DD0A9D_38C38C7BDAD2D092_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)C=C3)[S](=O)(=O)F)=O | 6618AF7A5FA48434_1F5ABF5C36AEE33D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3)C4=C[N](C)C=C4)=O | 6DEC7DBBFF626CF0_C47FB4E4DBC22F37_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C[S](C)(=O)=O)C3=CC=CC=C3)=O | 608629DF4A3561D0_C7AE9B461F1176BB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC(C)C)C3=CC=CC=C3)=O | 154E1E78852C51D2_3DAC74FFF87EF2A1_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(OCC3C)C=C4)=O | 3C92014A020D60DD_523FBEC674847CD4_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3=O)C4=CC=CC=C4 | E3DA5D7F65DCD7A8_A2B69435002CB2AD_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(CCC)O3)C)=O | CB6BACDE07ACE0AD_C83242252CD5C66C_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](CC3=CC(=NO3)C)N=N4)C)=O | C669D1EF89EBFA89_A94CBC98D0105057_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)N=N3)C)=O | 42915844557D972F_972C1887874F71CB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3OCCC[N]3N=C4 | 47918D3040D239D8_C3F693000952E4FB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCN(CC)CC3)C4=CC=CC=C4)=O | 08B5341E17A6092D_574144E496DAFE9E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CCCC4 | 0BD81198DD54E63D_19AE2A43C559110D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(COCCOC)C=C3)=O | A64CC7224FD6A407_F96606C85BD2FCF7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCO[Si](C(C)(C)C)(C3=CC=CC=C3)C4=CC=CC=C4)=O | C09D6230D8D4A728_6DE46D153BB2093B_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3)N(C)C)C#N)=O | 57EAB9D013B7A230_B7853E31D269FCBE_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3N=N[NH]4 | 986CD7EF567F5E17_7451E6C90DB9AF64_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3NCCO[C@@H]3C)=O | 9CDBC24CC1D3DE5F_F9E2A3186BA01E78_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=C(C=CC=C3)[N](=O)=O)=O | 97813735F475819D_0504C86C23B4FEF0_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCC4=C3C=CC(=C4)F | C52F03432339E767_2A3D20A420070DAD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CC)N=C3C)=O | DF70CC605B2FAFEE_132ED5C3EF8D20DA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C(C)C)C=C3)C)=O | 8A54A91846571CF3_A3407018F62CE9D5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC(C)C)=O)=O | 9B815D7B54D8A69D_3BD27369FF069129_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CCCN3)=O | B8AD76F7679E3BAF_380492851C8063EB_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C(OC)C=CC=C3CC4)=O | AEF86F61C4170155_3B524D31F053A28F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC=C(C=C3)F)CCOCC4 | 925252A6E5200373_1384BD4D9BC1F57E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CSC(=N3)N)=O | C76741BF1B38FB11_58F0C6EB8A986410_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C=C | CA5F2F1C97B391AF_BB9F4AF330959E29_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SN=C3C)C)=O | EE16B0DC5F7B5198_7E4B092795B8F188_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OCC)=O)C=C3)=O | 163F72B5F0EFBCE1_0E4AE71DE7C10F66_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C34CCC(F)(CC3)CC4 | C437CCAF152C9CF0_88DEF873A84687B5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C)N=C3C4CCCN(C4)C(=O)OCC5=CC=CC=C5)=O | 19A3F2584F38B924_44F9966AD85777DC_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3=CC(=CC=C3)F)CCOCC4 | 31C23BB0EE82EE8F_7B8462D2C3E02697_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=CC(=C3)[S](=O)(=O)N)=O | 12682CAB74A3992C_7C41C4DFD4851160_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CN=CS3 | 9701038E028364E0_4E01DF73C7F1B4C0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C)C=C3)C4CCC4)=O | 663D138845A88C1E_28BD71F441731A23_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCCC4 | D3F6244302140C20_0D8C84D8A1908B1B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C(=CC=C3)Cl)F | 9290867ECB040577_DC4DD2E39C3F134E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(C)(C)C)C=N3)=O | 095CAA8E0E255B74_2CE1E8BD971B003E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3OCCC4=C3C=CS4)=O | AED73A032B1CDA12_FFDEAD9FB469C0FF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC(=NC(=N3)N)N4CCOCC4)=O | 89A83F0661EB342A_A7D38F4617F7CBFC_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CN=C(S3)C4=CC=C(C=C4)[N](=O)=O | 084543278EEABFED_442642BB753F8072_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CSC(=N3)C4=C(C=CC=C4F)F)=O | 34C38A8817532AD8_5A156FC2E6D1C5CF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=CN=CN=C3 | 191C742039ED1451_08A8695B842C2F04_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=CO3)C4=CC=CC=C4 | 3A88A96AF5F720F6_3D9B9B88749F3A54_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3C4C3C5C=CC4C7C5C(=O)N(CC6=CC=CC=C6)C7=O | C81C7446E997253D_243F6F0F9676DCD4_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(NC)S3)=O | 1C1B4F8F79E678CA_373809EE7A928CF2_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C[N]3C(=CN=C3C)CC4)=O | D03AF7E60EED60AC_5BB118468FAA889E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(OC)C=C3)OC4CCN(C)CC4)=O | E54D8DC2312E0101_5FEE5B36B35DB5E7_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=CC=NC(=C3C=C4)N)=O | 146EB5B7D8AB81B2_0728E56FDD9EAE08_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC(=C(C=C3)Cl)F | 090134FBB320C6E8_13980228BCE69444_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C([NH]3)C4=CC=CO4 | 62752395AED5951E_20CC4126EF4CA1D1_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C(=C3)OC)OC)=O | BA46EE0AEAB783CC_01B7FA6BA6AEC0D8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)OC)C=C4)=O | 99086011E8B06ED7_790F70CBC0E7F26B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C)N=C[N]3C=C4)=O | B46B426C2AACBBBB_019602185A24C335_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3CC3C)=O | 27CBD3FFEC1CA86A_0BA11DD4EEC0ABF2_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C(C)(C)C)[NH]4)=O | 5AABD14014B40070_81019AE51E47EFA0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=CCCC4 | E518579CF5E88749_3020F85F3A540FE8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(C)S3)=O | B4A40AB017A9DB51_6456A79773633232_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC=C3C#N | 82D58BAA35281305_59A2C334C4702E4E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC3=C([NH]C4=C3CN(C)CC4)C=C5)=O | 7F1D53E6B1B723D8_955FBFE1DA88579E_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NOC=C3 | 8CAE9A4B0F8519B5_1AEFE8A459E04737_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C4=C(S3)C=CC(=C4)C#N)=O | DB1A4A84B9E4A542_837811A5FF5FE924_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC[N]3C(=CN=C3C)C4)=O | 7DC97E713A0AA6F5_1C9FFCE76DF7E6E8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)N(CCC4)C(=O)C=C | 3BA265B075BD09E5_E0A800280ACAF93D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=C3)CN4CCCCC4 | 82528CE77C178029_5F5606AC6B9258E0_6038_UN | 28 |
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