smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C[NH]C=N2 | 93E9E115969988AF_5E757C8ADF6550A4_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)C)OC | DBE0976A2ADB0D4F_60A18DFE16A93910_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CC#C | F6E4A5FC22007CA5_CFBBAB2F60D176E4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)CC#C | 59F396212064B30B_10E9B2DEBA32D0F8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=NC(=CN=C2)Cl | 826B9103BA241804_F09B275AFDEFC6F7_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)C=N[NH]3 | 4A7380111B7AF996_FB23D6B2B9E0D699_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CN=CC=C2 | AACCFDC57466D370_9C12584ED4A6E219_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC=C(CC)C=C2 | A257AE2927FECBD3_62C9CCC24197BBBC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CCN)CC2 | E7EBB2B634D79A24_4EAE142B0F335C76_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C[N](N=C2)CC3=CC=CC=C3 | 76A207F390080A80_49063DC5F304BB3A_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(O2)C3=CC=C(C=C3)[N](=O)=O | C3FABFD78F480B36_823F946EB555E2B3_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(OC)=O)C=C2 | FA707963AB5B9721_FD96C43BD59B9BBE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(C=CC(=C2)OC)OC | 01336DB7D6B883C4_73478BDCF326457F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CC2 | F92A8A02B905F483_EC47826EE7D23D66_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N2CCNCC2)C3=CC=C(C=C3)F | 3BEFBAC73806526B_CF2223FDAA7CC0C5_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC#N | A3D405CC816F1B22_D0FEFAE719BF5A0B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N)N=C2 | F7F35B5DD91C6AAF_5EABE480446B787C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)(C)N | 373E67E00A445F94_CFE1FCDD9A418A88_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCOC2=C(C=CC=C2)Br | 78C3DED5668F6489_A651CC2B9740AE43_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCSC(C)(C)C | 3C74E7190E1BC921_77C25A6CF16524E0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(OC)C=C2)OC(F)F | 6A9D64A07675D882_4059DFB48D1BBF49_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)OC)OC(F)F | 2E074AF78F8FE97E_B531414D8E77E02C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(NC)C2=CC=CC=C2 | 1A548425B484ABC4_94F5EFE407B5D98E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=CC=C(C=C2)OC | DAF0121CCD5B8DCE_B2EF877D16992F9E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(OC)C=C2)SC(F)(F)F | 1716881422FAE6B8_4E7D5091EA16B69E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCCC3=C2C=CC=C3 | 24F6E97EBC23983B_E024B082D796130E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=C(C=C2)C#N | C614E887A88C3C3D_490173DA900217EB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC(OCC)=O)CC2 | EA0CCDD5E8729186_590D7EFBC02E53DF_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C2)C3=CC=CC=C3 | 2D8CA541770676B5_742EA149B6784A76_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CC2 | 192CA50BDC26C5A7_5B2B89E209EE1EB9_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C(=O)C2)C3=CC=CC=C3 | 15EAAC04A4041FF8_CC0E5C368B254B5B_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(S2)N3CCOCC3 | C8F81D1793DB9F9C_4071670D97950D8B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2[NH]N=CC2=CC=C3 | 088B9C970C660AC4_27490A3FED1F5238_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2CCC3=C2C=CC=C3 | 36D4C09307657FC9_341C646C4BC2016D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2CCCCC2 | 6F84C82AF303026B_6841826BE3D4FA5D_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(CC)C2 | C5202118E61D109D_3799AAF7C473FC3A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C3CCN(CC2=CC=CC=C2)CC3 | 4BBE2425E8A4D233_5A7DCE2F23A6BA93_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NON=C2C | 173C9D0B7B5174F5_6BDC244AA17D5AA0_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CN=CC=C3 | B4EB2B15D4CFEDEE_C75B7097F5CC73C9_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)C3=CC=NC=C3 | 1FE3C49C5B95287B_DD79DFADBF6B5B81_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2CC2 | E4C2A071682EEC77_6A67B4C2E7CF4283_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[NH]N=N2 | E5A6B7278D4AC56D_87F14894018BEBDA_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CC3=C(C=CC=C3)Cl | D29A139208F9E946_91FC416A59FE4E90_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC)(C)N | 59F01D7ED1F51E77_7AB5D6CB7635BEA8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)N3C(=O)C2=C(C=CC=C2)C3=O | 2FA44C54E5265EE8_514F6DDB79692C9D_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCCN(C)C3CCN(CC2=CC=CC=C2)CC3 | 5A26854DDAE82102_8E38C75ADC28F5C9_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2CCCCC2 | 75D7873CE72CCDE6_CF92C28DF13E28D0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=CC=C2)Br | 2C0BE7655AE7EDB9_F65382AC700162F8_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CS2)Br | 8023B2AB7E017AD5_D81F27B5A7D5990B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3=NC2=C(C=C(C=N2)Br)[NH]3 | 5A47E1D54689FC99_E3DEFB680965F721_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C(N=C2C=CC=CC2=C3)Cl | 7AD821908489667E_1C82CA3338738033_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)C2=CC=CC=C2)N | 1F826E7920C27EAB_69FA61BDEAE49D3D_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN2CCNCC2 | 046892FFDC616E0C_77EE67F247E90273_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC(=CC=C2)Cl | FFDDD28796234FEC_2300FE01BAA93B2F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)N | 014E1C12CE7001B4_CEA3BBC51BA82936_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC#CC2=CC=CC=C2 | 6899944A05B17F7E_7CF8C2A2CA015150_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=CC(=C2)OC | B6FDB7C69D6AD236_784E3643F35879BF_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C2)C3CCCC3 | D11E564646CD4F60_B82265286172ABBE_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOCCCC | 13615C4CC5675E56_3CB0DD9950AB9DD1_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(C(C3)=O)C | 09AAEC46E64F8EFC_9C839499A2E33C97_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=CC(=C2)C | ADF3AB33F00C4BD4_BDEC56733C375E5C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C)Cl | 37900AD2E6E68716_1D4C3C28A7C33835_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=C2C=CC=CC2=CC=C3 | 48B1D3DABA1E3E30_79F3381CF5F02A58_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC(=CC=C3)Cl | EF00301E430BC934_32E9A7E746258837_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC3=C2C=CC=C3 | BBC97B2A9801018C_F2EE06466B7A868B_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OCC(F)(F)F | A986CE4B9253F4BC_C80946140F4FCE05_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C=NC2=C(SC=C2)C3=O | AE9157C9469D2CEB_4ACFADA21F7EB78E_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CN)N | 063ED6F76AB46321_52D5420D8BC3B19F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=C[N]2C(=N3)C | B9D53AC13250843C_77654E446A90C31C_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=CC3=C2C=CC=C3 | DA2B075988C4173C_E8CE1C61FBFDAB3E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCCCOCC | 49672110C8A671FE_5E11C5A0F4397E57_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)N)C | 0B2CE45EF5B4CB76_CB3FCBFE7E620FF4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(N)C2CCCCC2 | DE5ABEEF82A18831_072B5D3559A9C31A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C(OC)C=CC=C2)N | 1689B9D971DC1CAF_CD12B8FABE7CF3BA_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCOCC[N]2N=C(N)C=C2 | A4818CC8347A719F_E933C45CA21047C1_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=C(C=CC=C2F)F | 7C1A775B4FCBA3AA_A35BAC52B73AA5D6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC(CNC)C | EFFA4FF44C7EF6AB_B55F3342C9A19E7A_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)N2CCNCC2 | 1A9D181A024D5F69_9E48F180F06F128C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC=C2 | 10CEB40D41E118E2_5511B1D3F66631AE_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C3=C(O2)C=CC=C3 | AF3230DA6B3ED17B_00D9D3CDF3FD7963_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CC)[N]2C | 83FEBFB12297C474_D165A9276FF7BFF6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C)NN(C2=O)C(=S)N | 287DC80DCEDFAEEF_4A491ADF020255E2_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCCOCC(C)C | B82A082D34800BE4_490A966B1C0F8902_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C)(C)C | F00720C583ECAB3C_47118DD31C503E43_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC=C | CCF191B434D7EE25_968A624EAE77EAF4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C=CC=C2)F | 0639ED2989A24D05_1994983B0D57AE3F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CCC3)C | FB54E88E620E5E22_53ACAD36137DEBA0_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(N(C)C(C2)=O)C3=CC(=CC=C3)Cl | 569023299EA33050_41E91859F7ED2AFF_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CC3)C | A5D25E26E448424A_4E6E67AB272A1C54_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCC(C(OC)=O)CC2 | AA74E4E636ED3FE3_B8BD675A76428423_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)C#N)F | 95D4289CE6BBA6DF_171A3158909B5ADA_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2NC(OC2C)(C)C | F0CAA1522852438E_7E1670EABBB4585D_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](C)NCC2=CC=CC=C2 | 1E1160A3F630A8F3_F3D2AF2EAD218348_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC23CC(CNC2)C3 | 137313B42E45D415_A37FA724170CD3F6_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(OC)C=C2 | BE6B1019556CA8ED_F0065B70C9C8BE4C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC(CC(C)C2)(C)C)N | 14B1F9D525131751_F1973D83F15E17BB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=N2)N)Cl | 834E0347D77837B6_1970D104B12FBC84_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(COC)N | 1805F4D3036AD27F_379C1241A937009B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN3C(=O)C2=C(C=NC=C2)C3=O | 0F96FEE73534A8EA_E671028A9DF66456_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(N)=S | 9D4EF0919A3BA765_1F12ECE304BF6894_6031_UN | 19 |
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