smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC(C)C2=CC=C(C=C2)C(F)(F)F | 39CE8254899D2815_FABCCF7F514EC557_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](NC)C | AFDAB8AB54CD54FB_E1E125167CCDD00F_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC=CC=C2 | EB7E8A45EA735FF5_2C229B28A94E972D_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)N3CCN(CC3)C4CC4 | 991E795D308861B7_FC8758A693A4921E_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](C2=C(C)C=CC=C2)N=N3 | D8DE8C3475847FF4_025024F08F03B4EB_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(F)CNC2 | 66D4B2B06A7E1A26_E43AFFE1BF60CAD7_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2([S](C)(=O)=O)CC2 | 3B1558603573EDFD_E50E125D44338C84_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(COC)CC2 | C59FB0C818644F8E_03B944452B840343_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(O2)C(F)(F)F | 60B7049DFAA394B1_675EB2C69B83E007_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)OCC2=CC=CC=C2 | 0F506164E7A6B047_A212EE119EDBD7A8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C)N(C)C | 224B56584E7A73D9_97C8556E49351B52_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)C(F)(F)F | 553D18B7F88C4505_BDFF8126CE552B80_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(SC)CC2 | 452D7A1A183D118E_177F2A6D6114AD3F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](C(C)C)NC(C)C2=CC=C(C=C2)Cl | B9FBE0EE23666422_F7A4389B9873BAA7_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)(F)F | CF32BE4C8DF277D3_B315E0DDC6D5E157_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C(N=N2)C=CC=C3 | 50130311898D5195_0433049F8BB3F54B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)N | F7668422B930AF11_7ECE80F4D4343203_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N)C=C2 | 147E58961B275087_F117C7297A843312_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC(=C2)C)Cl | D747ACFC47B6D4BE_128C9EA75E8B82D6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)N2CCNC2=O | D37D12FEDCD76D57_9FF4141D388FA2DE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNC | 7BA13ECA72DC76EC_B347C7DC2C8A1941_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2([S](C)(=O)=O)CCC2 | C46118CA96FC098E_16903362D343A06A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)OC(F)(F)F | ECD5402FB2F71BC4_6407E9F824004D4A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(F)(F)C2 | EB3B61DA52AE5D6C_9B2C0A67014F9681_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)C2=CC=CC=C2 | 3744A663D490D688_20A284F35896F0CA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC2)C(=O)OCC3=CC=CC=C3 | E1462DD2F377DDCF_0632D495E1A5B6BA_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC(=O)N(C2CC2)C3=CCCCC3 | 9216237BE6BB739F_C00387073CA95CFD_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC(=NC(=C2)Cl)C3=CC=CC=C3 | 6D328F92065F16D9_5B819830A06609D5_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNCC | EE1C09BDF75C4FAB_DF860BBAA2E6AC83_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CSC=N2 | 3AD3864CE40EEAC6_5E00EA1E5D616747_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(SC)CCC2 | 010C72B4005E3CC6_91CD45E66CFEA540_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2(CN)CCOCC2 | 951D7B04A0126A69_3CCF8DD9FCEBCF42_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCCN | C98725B0C6CB8AC4_4A488822008067B9_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=CC=C2Cl)F)Cl | 836628E2EEF1F4A6_74577683776585CC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2CCC2 | 1A6821A220C8C2E8_6CCBE6CF1B3B03DB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N)CC3=C(C2)C=CC=C3 | 4F339E94B9807DAE_8CFA6C77EC09C785_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CON=C2C(F)(F)F | CA5BB644E4EC4A8B_0A2EE01BD6ED0A36_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C2=NOC(=C2)N | 261CF6DBA085CDF3_3BA9A8099110FD3E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNC2=NC=C(C=C2)Br | AF443F96CC625AAF_28489D6DD9FC8266_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[NH]2 | C1D4C739A7D7F739_5039C7BDD3653696_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCC(OC)=O | D4DA4F8605C78290_A0B987DE6DDDFFED_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N(C)C)CC2 | 8C9183CB40078249_44DF8A9EFEE9D6F5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC23CCC(CC2)(C(F)(F)F)CC3 | 842F2C8E62938C3E_3D6EDAF64F39A64D_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)F | 9546FC3A5D7D93AB_6DD6A12FBB43EF39_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=CC(=C2)OCC(C)C | 4852159115905272_AE7BF1DFFC3AE735_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC=N2 | CD76C82AB4EC17B2_157D18CDE5CA64DB_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=C(C=C2)Br)O3 | 4284C6206F0FE210_9FB2AD68A489EA4B_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2=CC=C(C=C2)Cl | C881E496CC782675_5F356D939F409559_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](N)C2=CC=CC=C2 | 02EBA7AF9D5404BB_1ACCBD5EDBFC9343_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CF)CC2 | 13E828D46B1FDDD6_B0E67E147D1F1C55_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(NCC)C | CFB44B6EE5047DC5_7EE801678290BBD4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(O2)C3=CC=CC=C3 | F04FBE170FCC889F_6446341EAE6D3A63_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C)N | 426F7F02D03C37DD_C0FA88345ACB0BF5_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CSC=C2Br | 95349D24A258881F_68A21BF1E6F1FCE0_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2CCCC2 | 68BF6F2B1B949494_54FB8F80F47C7436_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(N(C)C)CCC2 | 457398A39FDD6190_403FB34D0BCF0ACD_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC(=NO2)CC | 843BF73B1CD6A696_0C5AB44B5AB90374_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)Cl | 284FA78470882B48_D56E2A39FB0D8662_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC2)C(F)(F)F | 428FE56B9175185C_F4EE757E8FFAC228_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)Br | B86D2AAE77C1B2E6_E6F366D0380305B4_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CC=C2)C3=CC(=O)CCC3 | 468064BD8D528A37_5517A9D76778396D_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Br | 98692F4CEEA60880_9CED96DA00B6096E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(CCNC2)C(F)(F)F | 8859296A9EF22ED2_51DDAF9BA72AB517_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)C2=CC(=C(C=C2)Cl)Cl | 23E328797EA0046E_478143EA933F8AB5_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)[N]3C=CC=N3 | 4A836414CBEC0F11_50C6BFD4181B7EFD_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)I | 238209BFAC773474_8F85A0480C27E34A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2=CC=C(C=C2)Br | 736F95B55E97F9E1_3FCBA6F6D6003362_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)CC3CCNCC3 | A12C72BF3CC5F1F8_DA2C192309235930_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=NC(=N2)OC | 765A74A04D096597_12D64E4566102485_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C3=C(N=C2C)CC(CC3)N | B1A7973CEF94BBAE_4A339BA5F985F123_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2CCC2)C3CCC3 | CB4A49189F2F7368_D8F7BB3042050192_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C)C(C)C | 91243F2F610241B8_E67AA8E9DDE51F6F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCC(C(CC)(C)C)CC2 | 59ECC6A9D10D50E3_6C4DB59B5D249C87_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN(C)C)CC2 | 4607F3353866299A_E2B8ED0B6B97B952_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCOC2C | C2B4874D70EA5542_EC819D0C2CEBA96F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CNC(=O)OCC2=CC=CC=C2)CC3 | 19FB7A1076B8D7EC_3B1EA34A5C9A4BD1_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)OCC(C)C | 724A57F19F951C31_2B1F4E0C74A7C417_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C#N | FDDCE3EA4877C7AA_0C421E23CAD6C297_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=CC=C(N)C=C2 | 9EDCFEB0907B25D8_05B5E8EE26DB8FC0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC[S](=O)(=O)C2 | 43907DB098F5CFD3_E4C03BF856C71907_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C2)C3=C(C=C(C=C3)C(F)(F)F)Br | BC237B8543F96C65_96387C9C32CDB330_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCC2NCCCCC2 | F546C6F5C90B6590_A864D7E289F39C29_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CNCC2=CC=CC=C2)CC3 | E9C23A3B548A22AC_9BB2726F30EC7A3A_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=N[N]2CC | 7A6F69DEF306EC6F_09501CCF0074F775_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C(=C2)C3=C(OC)C=CC=C3 | 4F9B54160D13592C_EA0A830B7CD62DD7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCC2(OC)OC | 40810BFA9BEF2F48_D25ED6D5F3E10BB1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C[N]2N=CC(=C2N=C3)Br | B56F69EA66904835_4DD40D996E7F5E8C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)C)CCNC2 | CB61A860F2793A2B_25585614614D88B1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=CC(=C(OC)C=C2)OC)CN | C9F11597F6F1FF0C_43AC3CD32C1E97AB_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCC)CNCC2 | F5FA1C814CC3881F_8511F5A2F3DED9CA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC=CC2=CC(=CC(=C2)Cl)Cl | 78C3D4893DF6C92F_EF89D3BA28E32704_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2C(=O)CNC2=O | 289A5152D5E14454_314E5B764C51546C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CC2 | 10DEC9D19CFC9380_F9B6FE57F572CEFA_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CC2 | 10DEC9D19CFC9380_1DFCFF02F1847D10_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CCCN)N=N2 | 68D6FF67EA627A95_E85807591341FA3F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C24CC3CC(CC(C2)C3)C4 | 6963A406899B4563_FBFA901A970B28D7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNCCC2)F | 26D1C3ADC0A53EFE_98F08FBEDE75D2C5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCC2=CC=C(N)C=C2 | E2070D6A4D254598_15090E5D1826C5AA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)N | 40ABC181F2CF26F1_D1DAED25833C9F48_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCNCCOC2=NC=CC=C2 | DEDF242704D8453A_857806E9A429F398_6031_UN | 25 |
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