smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OCC2=NOC(C)C2 | 6E48F533BC7619EE_9F55AABD654AC074_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(CCC=C(CCC=C(C)C)C)C | 723EC69845857CE8_322D8FFE94CC9904_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3(CCNC2)CCC3 | FE8B5246AE02725D_9E42F27E34205178_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CC3 | D4F787A7B75E3FB7_429A50B9D71BC9F8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(C)C2)N | 0A2E471432D57B8A_71C3F94B92EAE1F2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)[S](C)(=N)=O | EAD03126D12ED0F5_2913056313BA514B_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC=CC=C3 | CB0B0F1DDD0AFD23_3966D0DD7C88B0CF_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)OC3 | 1D6714D3C9F893BA_5AB3F1A1DCFFA0B0_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CNC[C@@H](C)O2 | 865129D360DD8FE7_BE3F41D73B755D8B_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN(C)C)(F)F | EE2E94E745A03078_8DB21E59751AC63E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)C(=N[NH]2)C3=CC=CC=C3 | 9ADFD03E42F268EE_D66581AF504F9AC7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(SC)N=CC=C2 | 1D6C627765DD2BD3_8310F9DE3B579E1B_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCOCC2)C3CO3 | 31545E630B998710_631309CF74E07665_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC[C@@H]2CCNC[C@@H]2C=C | D3A491407F953A76_F9E80414E68CB621_6031_DP | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2C(CCNC2)N | FBA7345999F7CEE8_D5C3F2931692551F_6031_DP | 19 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]([C@@H](C)N)N | F0D9F3C0D793B34C_2EDC86CA4D81D279_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCCC(F)(F)C2 | EC9DBE441AD139E4_DD4DE4C6B3C6BE23_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2CNCC2 | 6706725212AA93ED_A45A621BBFDE0AED_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)C(=O)C | D2A3BC073B2B4F04_775C378265B9113C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2=NC(=NC(=N2)NC(C)C)Cl | D351B78AADA96A59_456669F8BDF8330A_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2(CCCCCC2)O3 | 87011520AEF0E037_10FA26AD74F79011_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)NC(=O)OCC=C | C8E1C56F66CBC0CE_5ADAA88734483A33_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2N)C(F)(F)F | D3C174729ABBBE99_9ECC3B59A712EBAB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC3=C(C=C2)CNCC3 | C6FF2731F72046FC_E375B7BB8477CD76_6031_DP | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=CC(=N2)C | DC1D2743F611244A_0BD828FB8468D35A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](C(OC)=O)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4 | 8153FA8CF7C5A0EC_F36AA15907991E3A_6031_UN | 35 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2CO2 | 9A84040EDB7015E5_6CBBB2A7CD823171_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]2CO2 | 6F1102731DF1ECDB_8BB4E32E43467A56_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)(C)C(C)(F)F | 0C115DAAC8621504_89BB37FFFBFF1959_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C)(C2)OC3 | 787B19DF52D2AD75_7E0E24A3ADC6950C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)CCF | 2DCA713BAA9D79D6_52566CE8AC36F234_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC(=O)N2CC3=CC=CC=C3 | 598F112DEEC1942C_B8FBDFED2D57E775_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C=C2C)C)OC | A051EACE9926435F_2FE5C75D9FE088C1_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCN | 7C909CA7070E722F_D5A1004E36DB1B4A_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C | CF43CA87C9B9686E_9A30227C04AF351C_6031_UN | 31 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2C(=CN=C2C)[N](=O)=O | 0CB34054CC989D02_195CF7EC5BAA361D_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C[N]2C(F)F | E3F32AFE54CE2B9B_E771C8A56170BC60_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C[C@H](C)O[C@@H](C2)C | AA2B3AC4C77D8066_A176BC2D607C6C5A_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(C)(C)C)OC=N2 | 9A063982EE65DC76_37348104FC263129_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(C2=C[N](C)N=C2)N)CCC3 | E1000706EC36AC70_74160629159E8E9C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC3(CN2)CCSCC3 | E04D1B46D8119CAD_C2A4563402A7E1CF_6031_DP | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC3C[N]2C=CN=C2CNC3 | 9BDDAB4B29496C33_5443AEBC29CC11E4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H]([C@H](OC)C)N | 6F67813EE4EDBEAC_B8DC7C704057891C_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CO2 | 0779CCDD7D36268D_6FE622C92EEF37B0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)O[Si](C(C)(C)C)(C)C | CE29F8C6B88BF44C_FE900B7060F565C9_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC23CCC(F)(F)CC3 | C50B738A40FAE59F_1FFBDFD8EB7F7174_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]3C2=C(C(N)CCCC2)C=N3 | 17502B305DC07E9D_31761E96FDAAF41A_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2CO2 | D330C80CB111459A_658D602602ED2932_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@]2(C[C@H](C(OCC)=O)C2)F | 5FF53D76C23BB877_3084D25AC4FD8B58_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@]2(C[C@H](C(OCC)=O)C2)F | 965DC9A24432A12D_4693ED012F4F6F97_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3OCC2(CC(OC)(C2)OC)C3 | 85EE8CAC978A36CF_29268055220219E0_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]3[C@H](C[C@H](N2C=C(C)C(NC2=O)=O)O3)N=[N]#N | 630C72183CE8F447_1480F3BFA4016E4D_6031_UN | 29 |
CC(C)C1=C(SN=N1)C(=O)OCCOC(F)(F)F | 1D4D6A7310DCACFD_9F58B32266E5B77B_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(Cl)Cl | EBD4F862E7FDCA65_61CD06FA9A03FCE1_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCCC[C@H]2C[C@H]2C | 3D2DB656DE8CBB0E_CC9CACF62F4ADA19_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCOCCN=[N]#N | 90C81EDF5F636497_C43F127B556E97D4_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2[C@@H]3CNC[C@H]23 | C253958AA64A0A68_DE345DE38CEC0D9C_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(OC(C)C)C=CC=C2 | 75843FDE1EED1CB2_D0023AF78BFE46DB_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(C2)NC3 | 3DE9D58A07A6ADD7_810CAE1A0D31AADD_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NCCCC2)CC=C | 65BB91D38F8A9813_C742DA11E242F0BC_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N)C=CC(=C2F)Br | 4644AADB6467F305_E3FF1C9E4D12EA30_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)Br)OCC3CC3 | 8420B35D472F9239_15F8319C299568BF_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2(F)CCC2 | 09444DCA9D5F2D64_48CF2B23222DD602_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C(=C2)Cl | D1E08DD035F9B8E0_2FE37C76D8CF0086_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN2CC(C)(C)SCC2 | D33DFE76CE692338_BE80D899ACE16E90_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)NC2CC2 | C40F61C25CA02656_7626AAA5FF4C41BA_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=NN=C(C=C2)Cl | 33FB5C18E2EB07A7_CC4C77F0B8A39BC0_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(COCCN2CC3=CC=CC=C3)C=C | 36A210DBBA93FE3B_9083CBA1F852B7F4_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(F)(F)C2)C3=CC(=CC(=C3)Cl)Cl | 76F678C3EF458B19_FDA776D378A5C325_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCNC2C3CCN(C2)CC3 | 3D0D2AC5566AD9B9_9A37A6D59E765A1E_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC23CC(F)(C2)CNC3 | 594719B62EAEF4AF_4CEAC83E4ED5C270_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3=C(CNC2)C=CC=C3 | 5DF6E1D28F07CE5D_A7BBB91C9603657F_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2(N)CCC(F)(F)CC2 | 63945EAC403801BB_06BC73257B308C6A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=C(C=C2)Cl)Cl | B24EE03778C38375_DE803CE145AE9EA1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(=C)Cl | D4CF1480D99072EB_363136E8DDE8C898_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)CCl | B9D1A1C576EE738A_E09DDB87C2A7ED40_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)C)Br)F | 34F876C4CCFD93DA_00822C3A1BEE29C6_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN)N | 8CE088213AE266B0_347A588F4C5FC113_6031_DP | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC3CCC2COCCC2C3 | 0C7D3AC8A3E04488_0097D92F234E9EBE_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3CCOCC23 | CC2056BC9CB09049_561E0972EC027EAC_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CC(N(C)C)=O)CC2 | 6939905A5EB38637_8051A1BA0402BE46_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2NCC=CC2 | CB68CEEC2F556A48_C18A87EA8C640788_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)C3CCCCC3)C(F)(F)F | 8D72DB527A7ED150_415B75FA3784B922_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C)CCCN(CCC#C)C2 | A52F8146DB37B767_635BCF76FA0E57A4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCOCCOCCCC | C2E4F85BAE958BB8_D2FDD03858BBD370_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCCO[Si](C(C)(C)C)(C)C | C3B06AB02831890A_7806F8A2ECA74E32_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CNCC(C)O2 | 2E28B242FA206882_43C3DD37280F2DC8_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3=CC(=C(C=C3)Cl)Cl | 13F68CF470AC742D_8E6B683955977436_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](N)C2=CC(=CC(=C2)Cl)Br | 76FF4F4B2E7FFB48_21542DD2D1114BAC_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)CN2CCCC2 | 1E583A11D0B67873_4C7AB88EEC389353_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)N=C2Br | 469802DDD1C481A2_05243E39C01C4FE9_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CNCCC2 | 69797521982CC58F_9B1B9F895E446E5A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(CC2)CCOCC3=CC=CC=C3 | BE8A5CBAA983C685_E7E76292453C16F1_6031_UN | 28 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=N[NH]2)C(OCC)=O | 01B2F284E839A101_EB49C09D425AB7DD_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H]2C=C | 636BF7A21884A59A_694E846969DCA6D1_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CNC2)C#N | 1F877AF74958E5FC_06E0C3F8D3E432BE_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCN2C(=O)CCC2=O | FECA3DD07F862EAA_13E1DFABFEF576B8_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)Cl | A1B9943E14323104_797EDF95326A55E5_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H]2C[C@H](N)C=C2 | 4BA49B3C7BDFC4D9_13884260DB8FB6A8_6031_DP | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC=C(C)C | 382BD267FF998541_3F87B404EABD5ECC_6031_UN | 18 |
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