smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OC3=CC(=C(C(C)C)C=C3)C)C=C4)=O | 6B1379089C57BD26_02D47839D2056BD0_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)CC4=C(C=CC=C4)F | 80432BD57E628129_FBB1D719FC27631A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)CC4=CC=CC=C4 | 0E2C4EBC9DA351BE_0EA1FE303C69E06C_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CSC(=N3)C4=COC=C4 | 8490D06BEA8244F3_24911AB57ADD03C0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N)[N](N=N3)CC4=CC=CC=C4)=O | 4132D70D006D0DBE_67F59D8638D5844B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCSC3=CC4=C(C=C3)OCCCO4 | A144CDF58D8E18A0_B46DE89CAE63AC30_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCOCC3=CC=C(OC)C=C3)=O | 0716E841F3073D66_8BB0A9889F2F0CF1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC=CS3)=O | A4E15BE6FF1BBDC9_5EEA4799DB802B41_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC=CC(=C3)[N]4C=CC=N4 | CF4A072153887841_9B9DE56A2DCF697A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3NC(OC3C)(C)C)=O | 0BFDE24DD3DCBEA0_F6AC96E5A0B5E2DA_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC(=N3)C4=C(C(=CC=C4)F)F | BBC1C29E740DF369_5C977DFF926FA59B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[N]3N=CC=C3C)=O | 637F85A9CF184A69_93066EB1D03D5ADB_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNCC3)F)=O | 9CF6602310B79E89_7EF708C8991E3480_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=N3)C4=CC=C(C=C4)C(C)(C)C)=O | 2D326F09E077C043_DAEBAC6BE3D783D5_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3CCOC3 | 7D57DE64CB0CECF8_57A7BDAFBB1978D4_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)N4CC=CC4 | 6154CA54705C0722_4429D3B6F0332AD8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CN=C(OC3=CC=C(C(C)C)C=C3)C=C4)=O | 921586BF5B419222_128499663202B3BD_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(N)N=C3CCCCC3=C4)=O | F829710F75A99D13_A6176F2B57377A11_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](N=C3)C4=CC=C(C=C4)F | 5233A43D9A5569FD_145CD4E17C079257_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C(C3=CC=C(CC)O3)=O)CC4)=O | 4A5E96EC1618AB56_B22DC78C4E239290_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCCC3)CC4=CC=CC=C4 | 8DBB57A2F35B3FE3_A6A902215DF28A8B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](C(C)C)=O)C=C3)=O | B6C7A21B912E3174_97F06C4B06B16537_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC=C(C)C)=O | 268E2F1A91C8D954_6DF976FC074A2617_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)OCC#C | 85B25F0A587C6840_01269A0F2FF8B5AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)OC4=NC=CC=C4 | 7FBD4030649ED927_DD91F78A32CE8720_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)OC4=CC=C(C=C4)[N](=O)=O | C9387EA77C7FBA14_F6FFE2067C5AD94F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3C=C(OC)C=C[N]3N=C4)=O | EB9CF39E8363421E_1211F0754F828DD7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)C4=NC=NC=C4 | EEC8FCC6BC3A6DBC_1308532CFF968072_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=C(CC)C=C3)C)=O | B851889FAA3D1105_372A3D1247DB1597_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C3=CC=C(C=C3)C)=O | 8F615B7FB9EED381_CB447B48B94AA52C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C[NH]C4=C(C)C=CC=C34)=O | F74D255E58C4C3BF_F1C663BFC66E8547_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)COC3=C(C=CC=C3)OCC4=CC=C(C=C4)F | EBE6A14675AFF978_EAEC9729488CD4A9_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)OCC(OC)=O)=O | A950D140758575A2_AD12BD31E19B84BF_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC)N=C3C(C)C)=O | DBBB4F52A1276670_C7082024E543CB5E_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3C(N(C)C(CC3)=O)C4=CC=CS4)=O | 06974D920FB0B872_93129CCD1D5B77ED_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CO3)S4 | 59E9ECA94AE58084_38E701B37CFDF26D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](C4=C3C=C(OC)C=C4)CC5=CC=CC=C5)C)=O | 248B6D102F4A3DA8_F05F6CEE2EC170BE_6038_UN | 35 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)C4=NOC=N4 | 4F3A71C54C3BEA2C_8D95138A7F4649A6_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCCN3CC5=NC4=C(C=CC=C4)C(=O)N5 | 2DC71113B85CAB72_6F4FE12C8F4F65D6_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5 | C52FD8DF3066C956_37C673FF30B3BBE7_6038_UN | 36 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NOC4=C3CCCCC4 | 7E0A534FD3A46690_2EFDFE1A52EAED27_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C3=CC=C(C(C)C)C=C3)C)=O | 3B8DE3A9224FFE3A_CC6C0CC222BAFD10_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C(OC)C=CC=C4)C)=O | 14F8C987DCED789C_6831E65FC406D875_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CC(C)C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | E5F68D1DB5F21E9F_C185D38B41EFD1C2_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=C(C(OCC)C)S3)C)=O | 95AC9D42D228C93F_9977C5E8E13792A8_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C[S](C3=CC=C(OC)C=C3)(=O)=O)C)=O | 172247BDD792A07A_B300DC1F307350A6_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=N3)C)=O | 1033725ABF8C06D1_3401C3CCAB9DB9F7_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C(=C(C)SC3=O)C)=O | 3006328FAC0132DD_E332F92FB7BA19FF_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]N=C3C)=O | AAB0B4D9632B93BB_AA1250F428AD4CCC_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(N3CCNCC3)(C)C)=O | 111046A7B823226B_7A29FC991597D784_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(N=C3)C=CS4 | 310E76F1684FC58F_072880AEFECF795E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CSC)C3=CC=CC=C3)=O | CAF4895C44CFF976_9F854509C01023D7_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OC4=NC=CN=C4 | 65AAA2A679CBF073_04F879627B4AF861_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3CCOC4=C3C=CC=C4 | 3C42BF9D5A09269B_26E60E948C0AC898_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=CN=CC=C3)=O | 72B7F9473D443BBE_3F09A751063D8DCD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN(CC3=CN=CC=C3)C4=CC=CC=C4 | F05274AC5E296184_F2D8676171A910FE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](C(=N3)CC)C4=CC=CC=C4)=O | ED7EE9FF26984FBF_37D29E762B942B40_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)[N]4C=CC=N4 | 6E23ABB9E9339029_38B0A9E9F438B52E_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)[N](=O)=O)[S](=O)(=O)N)=O | DE96390963DCC23B_3C1C5CC44B7B7700_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCCCCC)CC)=O | 7C7D682180BD33EA_82F04112908AB4A1_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C(C3=CC=C(OC)C=C3)N(C(CC4)=O)C)=O | 69FB3DC4563C9B3D_5B9486566B5E002B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(OCC3=NOC(=N3)CC)C=C4)=O | 947B6B52EB45CE0C_FF196355479F3FF7_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCOC3=CC=C(C=C3)OC4=CC=CC=C4 | 3E79008705897093_A9CCC53026F32D12_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(S3)C4=C[N](N=C4)C)=O | AA21B7ED2E97ED4C_66C07A26B87D748C_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CCCO3 | 4B384D474EA560FF_D8BE6E527C36E393_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC=C3)OCC)=O | D4A845CFB65582DA_9C67CE9007195115_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CC(=C(C=C4)Br)F | 427418545FA21397_E24020F3FAFF7F3A_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CCC)[N](N=N3)C4=CC(=CC=C4)C(C)C)=O | 61A316AD6B72CFFF_734ACA03112E443B_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)[N](N=N3)C4=CC=C(C=C4)OC(C)C)=O | B6E232E67FAEBFE8_5EF1673BDBA6E1EE_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC=CS3)=O | A96D4F73ABD842C2_B31F7C0B834D0115_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)C(=O)N4CCCC4 | B44438FE55B347F7_6ED9EF6219D34AE0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)[N]4N=CN=C4 | DAC5E78EC7EB782E_DE654446942EEC5D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=N[NH]3)C)C)=O | 860C803146A26FD6_6C95AA1FB22E97D2_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CCCC3)N4CCOCC4 | B87DDFE86C6E4B6F_81E26E5A71FA67B6_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CC=C3)[N]4C=CC=N4 | E302581570D476E9_38D49B619141D2B2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)CSC4=C(C=CC(=C4)C)C)=O | 751AA7BABC6F2EB0_DBFAD64F2E457480_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N[S](=O)(=O)C)=O | FB5516BA0E5CD686_590E4251FF89A73E_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[NH]C(=C3[S](=O)(=O)Cl)C)=O | 242E31E8C2C7706F_7AE4BB669775142D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC(=CC=C3)F)=O | 2E7DF8B0FFAFA359_33E4AEDA51AB6158_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)[N](=O)=O)F)F | 53E25D26FF6AB37E_3B353EA83CCFD30D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3C=CC=CC3=NC=C4 | 554ED985CE526720_6F7B440C0D004DD8_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN5C(=O)C4C3CCC(O3)C4C5=O | 0B699F96F5E1EAFE_E5EEC4E67779E9A8_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC4CCCC(C3)C4 | 05E25552C0605361_938FADACB7E252BB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](C(C)C)N=C3C)=O | B1D8E3B696DB1952_FE7BE351179608E6_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H](CC3=CC=CC=C3)N[S](=O)(=O)C4=CC5=C(C=C4)C=CC=C5 | 097FD7FB3C80FD97_442BC6DCD82CDBC9_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCOCC=C | 97BCD672AE016954_7B8D3248B3B3BEA6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=CC=C(OCCC)C=C3)=O | 2DAAF23BA8954164_6E0EA366271439A5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)F)=O | 8F972414C9CA51CC_9019C80D454355C5_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C[N](CC3=CN=CC=C3)N=N4 | 5E3DD324244F6295_8D4EE15E19F38774_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=CC3=CC(=C4)[N](=O)=O | 0DBAABC881378AB0_D247BDBA2380D666_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=N[N](C=C3)C4=CC=C(C=C4)F | 8A808988BCA617D0_25834F40CCA75CAF_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC4=C(C3)C=CC=C4)=O | 768D513224096991_EC9641975DD4A694_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=CC(=CC=C3)F)=O | E0E1B4397CBABA85_2208FBD0BF1CBADD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(N(CC)C3=CC=CC=C3)C=C4)=O | 080648C9EEB3FAA4_98F84B57481D8730_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C[S](C)=O)C4=C(S3)C=CC=C4)=O | C894FD804D5A0236_63BBA773C22C33A2_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4OC3=CC(=C(C)C=C3C4)C)=O | 828CC78B15C3E3D3_5384C5DD5DA61F38_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(C3CC3)N4CCOCC4 | 2464BDF5F732FA3F_437A04D41ABF94E2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(C3=NN=C(C)O3)C=CC=C4)=O | 5FDD3B4A77377274_3472B81EE46F3836_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CCC(N)=O)N4C(=O)C3=C(C=CC=C3)C4=O)=O | 58D8D2190B40E01C_E713B729B0FA94E8_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)C3=C(C=C(C=C3)F)F)=O | DDEF03A87D605E9D_2E1E6B07359A9C1E_6038_UN | 26 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.