smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC3CN(CC2=CC=CC=C2)C(=O)C3 | D2205CFACDF93381_15A4677ACFFC102E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCN2C(C)=O | 0A7B4418B656C772_D419743F23AC8EA1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N(CC)CC | D32782123F7303AA_F9AEAFFF8924B4A7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)CC3=CC=C(C=C3)Cl)C | 4E76783E8BFFD012_ABD53DCE363DD6F5_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CC=CC(=C2)OC | 4132B25812F27724_7D4003D00C12F826_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C(F)(F)F | CD40DB6F3BB5B018_D2263D911DB80DC5_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NO2)CC3=CC=C(C=C3)F | DF478E96943B5C7E_85997EA1777F491B_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)CN | 15879742B97206A1_AA0B2F48E83E1051_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C3C=CC=C[N]23 | 949965F21D723A51_5A1DE861634C61AD_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)OC3=CC(=CC=C3)[N](=O)=O | F9FB8908B84DE65F_5C1789E35A60E72A_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC3=C2C=CC=CC2=NC=N3 | 88C21BFE00B7A76F_6C30DC6A9B89F339_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CC=CO2 | FD13D08E895F234F_580077708FE4F492_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=C(C)C=CC=C2 | C76FABEAA76B5313_C212AC78348328DF_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NN=C(C=C2)C3=CC=CC=C3 | 4E382C043D60842D_050A54A44C262A91_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)COC2=CC=CC=C2 | D9BAE943C4FACD96_02A07A4D97C806F2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N]3C(=N2)C=CC=C3 | CE4FD51D603F103C_002A525EDB368D7C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCS2 | 958741A4B6545F6B_8E4B285E92CDB9F6_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)OC | 4809BEB9E1310C95_DFCC7FA51D026C81_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N+](C)(C)C | 852E960721A3AC43_A4A4E32568ED8607_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCN(CC)CC2 | 629D46C7B87170BA_582D789E027A81F2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCSCC2 | 84D071837CD58630_D13074105DFFF256_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCCCC2 | 9BE1A1C093CFFD0C_7A5A7184A6E5BC5D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CCC)CN | 2688E32D3ACF623C_B50BC68458146508_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3=CC=C(C=C3)Cl | C7F55F5174E27127_2D492F2F0E9AE85F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC(C2=CC=CC=C2)C3=NC=CC=C3 | 2DEB2D8D2B1403BF_45DD34D61136540D_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)C | CEC3F80D1C8DA86E_802E6215A0464C98_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCSCC2 | 5C908F5AF530EB58_CB17684475524B54_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)N2CCNCC2 | F77D110E663ACB8A_2B0FE493A29DB93A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(OCC)=O)C | 656BE1BE288471F7_5C4B9E86D4DC8043_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C(C)(C)C)O2 | B8282380E9CAF4F7_55CA558E985AD50C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2)OC(F)(F)F | 9D36B33617F23F63_2E478C7802141DF4_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C(CNCC2)=O | 231D1EBFD9F70B1B_DA324321286CA4E5_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2F)Cl | AA87F686DC1E297A_BF7AB8E65B56F15F_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=CC(=CC=C2)OC(F)(F)F | 8929973FD3D5930F_2E14163C2B014B1C_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC3=C(C=C2)CCC3 | E8FEED1B830D9716_C59BD9D7767374F5_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC=C2)Cl | D9F7C34CD87C45CA_FFEFC1CD87165282_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)CC2=C(C=CC(=C2)F)F | 5D229674318556F3_A0D22B422C96F377_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)NC(=O)OCC2=CC=CC=C2 | CD9B80F1526C526E_B7765CC8630A3570_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)(C)C | E9DC97732D596913_04DE8CAB1C376876_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)S | D75694401818ED73_12879C945B2E9FC8_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCCC3=N[N]2C=CC=NC2=N3 | A5B85D945E1DC2FB_2AD1E122A95613DC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCN2CC3=CC=CC=C3 | 789166E626F09A8A_BBD48C07986A2F81_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)OC3CCCC3 | 22E58918745FC3BB_DD262C6478C2F1A6_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)CC(C)(C)N | 3C3C3C6CDC380A62_F0F6D4FAABAF3489_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCSC | C1F0A72600D4331C_6FA568AC0FEF9AC5_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)(C)CN | C31EFACC38BDD450_F2E5D00E3D88718B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CCCO3 | 20A7A98C7FDAB13C_6F12D15E243A0523_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCN3CCN(CC2=CSC=C2)CC3 | C03FFD06D2BA7602_89416D9A5F1238F3_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC2(CN)CCOCC2 | C74001CF1C2ADACC_3620F0A04B0A3052_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C=C[C@@H](N)C2 | 29EAE9C61B85A73D_69CCD6ECCD030EF4_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC3=C(C2)C=CC=C3 | 3CAC91DA1FA10A53_DE4FE586916AFC60_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCNC3=C2C=CC=CC2=NC=N3 | E76E30B26744189B_CF517AA03B51EE58_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCCC(NC)(C)C | BFA796FC346E75CA_FDB979637062384A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCOC(N)=O | 9C20D98709F64CC5_52A49E5BCDBF158C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC(=CC=C2)Cl | 110602441DFB5F0C_920F91839082984E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)F)Br | DE22B3C351147074_F759196FC1100001_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)[N]3C=CN=C3 | 2EFC8C1C826F583F_4113CC96C698ECB2_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)[N]3N=C(C)C=C3 | F63601EF19F16473_9C943BF27FFF6854_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C)(C)N)(C)C | 163FACB2B49AC82E_39CB60801D96E05C_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C(C)C(=O)O | 3A9A9111D2D19DF4_E6329CD6CC40C845_6031_DP | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCO2 | 003246F913BA17AD_49C065A6A325E3C8_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OC)C=CC(=C2)Cl | 571D43FADE7D8EF5_2E7D74A801E7B68F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(N(C)C)(C)C | C42E799B0BFDAB7F_434A50130E47983D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2=CC=CC=C2 | 925F48990E352D95_72D7FC3E548411A0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2CC(O)=O | 8C8F799B99E85646_B27730A5EA6E5A44_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C(C)C=CS2)N | 5ACD4A00C2DBB935_1D3527818DA6BF2B_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=O)C(=CO2)OCC3=CC=CC=C3 | 651AD6DF34FD3B2A_E5C7F6939B2E1BB8_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C(C)C=CC=C2)N | 12C37A90103E6AA7_9D0FEE02D12AB2D7_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2=C(OC)C=CC(=C2)Br)N | 529870A2CDD80F5E_CF7C133275B78865_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CC=N2 | CCCCDD88F5E03541_278089DA2FECB6AB_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CCC2=CC=CC=C2)C3 | 931576C0048B524F_2508A01A581D70D7_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OC2=C(CC)OC=CC2=O | 84E853EC87236171_8818BE159AC9D032_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCN(C)CC2=CC=CC=C2 | 360FA294F8AEE717_3E7A794E64CEF9D7_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3CCN(CC2=CC=C(C(OC)=O)C=C2)CC3 | 2230FF43459CB640_2704B06097DC1676_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(C=C2)[N]3C=CN=C3 | CE8A9270BD0258D4_3B6815864B658353_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NC2=NC=NC(=C2)Cl | 3D7663C9258FFE8B_1D9A322138A61544_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(OCCOC)C=CC=C2 | A5B2D6E88CAC11E2_3B20CD51FA3DB3FC_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC(CC)(CC)CN | C5F445C147770860_78FA1291A0DBCF69_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CC)COC2 | 0A8C1B3F8D0DDF5D_65EDA854B517CFBC_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)Cl | 7427F847DAED4B43_A33A156546771BF3_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCSC3=C2C=CC(=CC2=NC=C3)Cl | 576F8B59B5899505_FB2BFB3CB5B1F47A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)S | 2460C1A94C710C32_C4360F7CFC613D97_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(CN)C2=CC=CC=C2 | 38FD2DD591348659_F3AA0C1AEBB74A76_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(C(=CN2C)OCC3=CC=CC=C3)=O | B117EB5236BA0D65_2BD0CA6FC182B095_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC2=CC=CC=C2)C#N | 52D94B2B478D329C_29F92C7E102AC87A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CNCCO2 | 8407FE221CEE1545_24C33AF11F5F5978_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C[NH]N=C2 | 8CF233C8E6BB0214_2AC9FFC8E98871F5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=C2)OCCOC | D41E03DEB265329E_6107B020A4A5A5CA_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C)CCN(CC2=CC=CC=C2)CC3 | 8D01C77F3037520C_514659B55E2D2862_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2NCCNC2 | CEE905557C6EB61C_DF700C75BBEDDE16_6031_DP | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2C(C)(C)C2(C)C | 747B2258A0C3D27D_6423E7DE2504CEAE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=CC=C(C=C2)Cl | CD9E6DFD9BB7C2CF_B35EB9BC9951748C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNC2=CC=CC=C2 | FC7D81997F33FB23_638C82BA8CFECF18_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCNCC2=CC=NC=C2 | 09CF2CA8327F7950_2EC3633108883691_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)Cl)Cl | 145E72F689146125_50D81566D8F36EAB_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCl | 01F68A32B81130A3_7F434D437DFD9459_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC=C2)[N]3C=CC=N3 | 44B5081863D0270A_BFB8689DD829A031_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC=C2)OC(F)(F)F | 29E636A3F283F450_E923C0A3D5E41BF5_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C2)C(=O)C3=CC=CC=C3 | CC91B58035187FD8_5E11D8DD31A81418_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNC2)C(F)(F)F | 17203202CC331E40_2D79024B66571CF5_6031_DP | 23 |
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