smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N4CCN([S](C3=CC=C(C(C)C)C=C3)(=O)=O)CC4)=O)=O | 4AFE2A81C7CF7289_AD0D7AF51D87CD92_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C5C4=C(C=CC=C4)C6=C5C=CC=C6 | 046D64C7AD94530F_D2FE13F1FE918B80_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=CO3)[N]4C5CCCCC5 | C1B6978C3FF2F49B_2931DD6174668140_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(OCC)C=C4)C5=CC=CO5)=O | E51C92A79380D12A_B6E37BA7ED7DC0F2_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(OCC)C=C4)COC5=CC=CC=C5)=O | C7B779E174B0F15F_2E430DC807A03910_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(OCC)C=C4)C5=CN=CC=C5)=O | 8860C09AB1FFDFC5_EA914A5B36FA6161_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C45CC3CC(CC(F)(C3)C4)C5 | 553B910A93FF65F6_CD50D68BD00E5A52_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N[S](=O)(=O)C3=CC(=CC=C3)C#N)=O | B80B0014F66ED6D0_E7A2D60ECCAE5AA1_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCO3 | FCE73BC06BC2BB4B_7C49FA8F0DB22B4F_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=NC=C3)[N]4C5=CC=CC=C5 | 73EA2007AF9B0492_A1C42EDFD893E043_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(C)C=C4)C5=CC=C(C=C5)C(C)(C)C)=O | CEE06D0A2D47AE2B_8D95C3C67E662240_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(C3=CC=CO3)[N]4C5=CC=CC=C5 | B491F7D9C7728882_064E0AF5ED36D9E7_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC3=NN=C([N]3C4=CC=C(OC)C=C4)COC5=CC=CC=C5)=O | BC99C4496FDA7A83_A75EAAEE2AD4FAAF_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC4=NN=C(COC3=CC=CC=C3)[N]4C5=CC=CC=C5 | 7E5EC174CCBB5601_232E5A830C1F1087_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)NC3=NC5=C(C=C3)N(CC4=CC=CC=C4)C(=O)N5CC6=CC=CC=C6 | 663DA90E8132AFF1_356A8BC34C5DE360_6038_UN | 45 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(C)(C)C)C=C3)=O | A7A40ADA40B2C23A_D6551111D34CAC93_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCC(C)C(=O)C)=O | 81BD45974861A73A_2AFEF9DD2B964376_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC4=NC3=C(N(C)C(=O)N3C)C=C4)=O)=O | 861057FECD26C021_6FF286D2FE8FFF90_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(NC4=NC3=C(N(CC)C(=O)N3CC)C=C4)=O)=O | D3C401236D611B27_FD8E28EB27B6BB89_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[S](=O)(=O)Cl)F)Cl | A9668567922FAB58_D837F475AD123338_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N(C)C)C[N]3N=CC=C3)=O | E181096F620D8A7A_E1F5B0DE9338EEF9_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC(=C(C=C3)F)Br)=O | 373F34688511FC4D_A709B3EF7AB13087_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=NC=C3 | D8E050E67E8230AE_BD7882D07F1F3530_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5 | A7D3ABD3B3E70970_9E80A4D333D0F55D_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COC3=C(C=CC(=C3)C)F)=O | 007ACF5354128CF5_14865B87114230C0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C[N](C3=C(OC)C=CC(=C3)C)C=N4)=O | 5DDE2656F1DA14B6_A7E2496710E10155_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=CC4=C(C=C3)CCCC4 | B802ED55B18C3522_16B2937A6DA85D3F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4=CC=NC=C4 | 6971BDAF3A7B6164_57EECB205F6CF83F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)C=CC=C3)=O | D4626D55314A244D_75B8BBCBA705F48A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCOC3=C(C)C=C(C=C3)C(C)(C)C)=O | 1CD14154BBD5427E_D3922FA609AF45B0_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC4=C(C=C3)CCCC4 | C88ADF979B5F2420_CC2708EE7D7C3985_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)[S](=O)(=O)C3CCOCC3)=O | EC318D25781891D5_9D0D17F86BD0790C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CSC4=C3C=C(C)C=C4)=O | F3070EF77595EC28_5FCD3357E0AA2538_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NC(=CC(=N3)C)C)CC4)=O | 8576A82336F1F76B_E42720BC531AEFDB_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)SC4=NC3=C(C=CC=C3)[NH]4)=O | CF2E2B0C367C5772_15293831AAD82524_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CN(C3CC3)C4=C(C=C(C(=C4)Cl)F)C5=O | 1CDD3216F3A2CB3B_43194A4E91E51AF2_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3)Cl)F | B7F6622D04731C55_15861480151A0CBA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC(OCC)=O)C(=C3)C)C)=O | 01AB03EFA28B0729_626B4BAE1AAA242A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3CCNCC3)=O | AACCCDAD475CA3CE_DC28F2C8A39F3686_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(C)C)=O | 247A25F4DA3258C4_F5DF594180D0C62F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=NSN=C3C=C4 | 1AE129307F54807F_AD901F3069857DAC_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)N(C)C3=NC=C[N]4C=NN=C34)=O | 72086DA200078EE7_352EA1589BB8B1EB_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N(C)C)=O | B3706ECCD510E570_5F166DCE230D1615_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3)C4=CC=CC=C4)=O | 41F151E41B8B0B81_6D1AB68D484066D0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3OCCNC3)=O | C83007A626C93E8A_81DDABF8A4CEF7B6_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3C)[S](=O)(=O)Cl)=O | DE3DCC702A3804E0_B5C98EABB2FCD020_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CC=CO4 | D953108A436E0F32_090FCA149F85DF2A_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC4=C(C=C3)CCC4 | 2001FB23A9B887F8_C9C47ADE6A9D5E43_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCCN3C4=NC=C[N]5C(=NN=C45)C)C)=O | FF4384DE1DA3B3FA_61FF0535B5337A04_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCC5=C4C=CC=C5 | F8E03EAF1C42C45F_261F1337F860661D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=NC4=C(C=C3)C=CC=C4 | DD94C6D7043AA250_252DF2B0DDD7773A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(CC)O3)C)=O | AAEEF4265574C091_74369735DAC37A1E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=NC(=N3)C#N | 07E35CC9DB64E01C_C803E9CC04AADF16_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]N=C3C4=C(C=CC=C4F)F | 7708D9A1D9A7296E_1FDCE1A990E119A7_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)[NH]3)[S](=O)(=O)N)C)=O | A4C5ECD7F67D064D_27E3EECFA75A8352_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CCCC3(C)C)=O | 52BE109306254914_BC18C692AB67390C_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(O3)CC)CC)=O | E2E59473C3011E18_CF74FEA6C263EDD5_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC=C3F)OCC4=CC=CC=C4)F | C0CD061604C64CBB_0DB232243F73A4AC_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C5=CN(CC3=CC=CC=C3)C4=C(C=CC=C4)C5=O | FF51CF6BAE552DB4_209AC4344E587038_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](CCCOC)(=O)=O)=O | EA2DACE8AAAE8E0F_218394D09BCDE720_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3CCCNC3)=O | 4FFAD44173DD6833_B4AF0EE3B466E809_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOC3=CC4=C(C=C3)OCO4 | 6FAD343C5792668A_38DE0E2CBEB1FDF1_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOCC)CCCC3)=O | D6A9D0EDDA26C368_329C9225AB10CE38_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)[N](=O)=O | 261A33B57F904AA1_68DC7F580A098DBE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CN=C3)C4=CC5=C(C=C4)OCC5 | 9614F8F446DD0B8C_C667390318E2DE2F_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(S3)C4=CN=CC=C4 | 3B2DD2F3310E962D_C6E752BCB855D7D9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3COC(=O)C3 | 7C92D68CDDCD1637_8739049AA706A35E_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C(=C3)F)F)F | AA417E15786023C2_DDD68436557707AF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CS3)[S](=O)(=O)F | 567545BECFB64894_2F164C2E27F13455_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)SN=N3)=O | A2A134C97A305E30_B8D5396E12C20921_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(OC)=O)O3)=O | 5D37E56AD141FB9B_A3CD2E1C966B9AA6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCC4=C3C=CS4 | 7809A34CA6447AE7_72D91B8F2F31FCC0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCC)=O | 763D06485FD6193D_5FC7707EC16B2782_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)SC4CCOC4=O | B1309035080E8CB6_CD0E32F7FB9D0F3E_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCN3C(=O)OCC4=CC=CC=C4)=O | D0406B9FF3B6676C_B536035BCAF17B47_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NC(=N[NH]4)C5CC5 | 23FC5C7E7BEF7E3A_4C3E714EF408C3D2_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)C)C4=NC=CC=C4)=O | EEB511DFBA10016C_302712BD789C5856_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(N=C4SC=C[N]34)C5CC5 | F666BAD92611E50C_A633CEA9595DE1AC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(ON=C3)C4CC4 | 6867FD85B57C6122_EFD6DD206433B466_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(C3=NN=C[N]3CC)C=C4)=O | B34DBDC325AA8F21_10F29CA8A3EE6D44_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(CC)C=C3)C#N)=O | 7A0E078FCCF93560_E3E37A10E4906DA5_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)C)C4=CC=CC=C4)=O | AF630DE440889680_7A6B890F4EAFDD23_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=CC4=NC=C[N]34 | 5F203D3DBACC0282_12301EC69DDEB893_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=C3)C(C)C)C4=CC=NC=C4)=O | 7640C2F0FCAD7369_01A381A3CDBBCB1D_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)C4=C[NH]C=C4 | 02E4F7B984C9D951_C62A18F9AAC5CF9B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=CS3)CC)=O | 908DB69E56C19067_AD7F59537FC93A2D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=C([N]3N=NN=C3N=C4C)C)=O | 4F5AC304C4300770_38B8E6E0D8657F51_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCN3C4=NC=NC5=C4C=C(C)S5)=O | 32B01ABBD9D759B6_61F84A2DEF1F5238_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(OCCN(C)C)C=C3)=O | 034D2D28FD9E0E2D_0B45828846B9CE1B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC3=CSC(=N3)C)=O | C399180F1089A895_9896C403987D2E4D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4[N]3C=CN=C3CCC4 | BF6A11CFDD786483_DA622A5818913D08_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C(C)C)CCC3)=O | B6B27B6427A6D431_251F218E301509B0_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CC5=C(C=C4)OCC5 | F280BD7AB3579708_687CEA5A8BA4871C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OC(=O)C)OC)=O | 5B785AD9286BD7A0_9C7DB1BF39DA548F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CSC3CCOC3=O | 858ABB960714B4DF_D197B91FB9ECF375_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3C(CC(C(C)C)(C)C3=O)=O)C4=CC=CC=C4)=O | 42BBFED9DF1CBCE9_1F924DDC39065355_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC(=C3)OCCOC)=O | 8F15117BD43FBC10_8BA51076978D8917_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=C3)C4=C(C=CC(=C4)C)C)=O | 44A4B83AF4960069_E8C4ADDBA1868306_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)C)C=C3)=O | 6300DAAE71FCD058_7F6B6F843F86B31A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(C)(C)C)C=CC=C3)=O | 82734D0E761B70A3_B679A6EDA42241A0_6038_UN | 26 |
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