product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"83CD5B1001AEE669_5B4E63008F60974F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CC(=CC=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"8849174CE9354F20_4B7AECF4E4E126E7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC[N]2C=C(C)C(=N2)N" | 21 | "3EDCF825CD89C2E2" |
"8D92722AA4720719_CBA2BB0824982191_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2COC(C)(C)O2" | 21 | "3EDCF825CD89C2E2" |
"2CE96AE7A9E1F842_F66546B7209B0F5A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(CN)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"44952F88DCA63D5F_D60F3B5A78D62C69_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC(CC(C)C)CN" | 21 | "3EDCF825CD89C2E2" |
"A4AA15C83E1ACDF3_DC91B30D43E2BE52_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(N)C3CCC2C3" | 21 | "3EDCF825CD89C2E2" |
"1851460D1B7DBB12_D166D472BF85ADB4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CN(CC)C(C2)=O" | 21 | "3EDCF825CD89C2E2" |
"52DDDEDDE664B4B1_8A77A2E4C11706B6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCN2CCC" | 21 | "3EDCF825CD89C2E2" |
"A210A887D7C97AB4_4411C62A044A2E63_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCN(C)CC2" | 21 | "3EDCF825CD89C2E2" |
"B81F95B8F0EB6BA8_51C7F9A54C594391_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC)CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"134D3D3283260B77_7D3B3AA4FDD76F70_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C(=CC=C2)F)Cl" | 21 | "3EDCF825CD89C2E2" |
"9E0FAE29558534A4_82F1C3C01B3C5CED_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCC(C)CC2)N" | 21 | "3EDCF825CD89C2E2" |
"855B059D92A0958B_7EA3DFB08A63415A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2(C)CCCN2" | 21 | "3EDCF825CD89C2E2" |
"82A7A9343253227D_20439E75DC421D46_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CC3CCC2C3" | 21 | "3EDCF825CD89C2E2" |
"7EA57DF8873B2F4F_5F0F364FA6CACED5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C(C=C2)CCl" | 21 | "3EDCF825CD89C2E2" |
"CB1B9C6B27B069C9_BEE577766A313A42_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCCCC2)C#N" | 21 | "3EDCF825CD89C2E2" |
"A67B1436D482EC4E_A8E63824EBE4D7FA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN(CCC)CCC" | 21 | "3EDCF825CD89C2E2" |
"725E09CDAC7B4A4F_B067F0BECC84CE56_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NN=C[N]2C3CC3" | 21 | "3EDCF825CD89C2E2" |
"A09DE0A3BBF1D535_62B7ECFFD58CDE21_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)(C)C2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"B344613674EEE8F6_9765E5EC96A880C6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(SC)C=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"AED312EEE357CD35_6474977632160500_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(COCC)CCC2" | 21 | "3EDCF825CD89C2E2" |
"D64860BE74F9D828_B082E4E69AB26BCC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"7287AD0E7A6337D2_AB8F36ABCF7C8FFD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C2=C[N](C)N=C2)N" | 21 | "3EDCF825CD89C2E2" |
"E1F3E3A89DF2F1FB_A92460B8D41942C6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=C(C)N=C2)N" | 21 | "3EDCF825CD89C2E2" |
"CF05798D8B1AAC2A_9C7FA6C4C160C72D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=C(C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"A79651887FE25EC8_76CAA4F9EEFC5699_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2=CC=CC=C2" | 21 | "3EDCF825CD89C2E2" |
"15263D33CC474AE2_A34DDEF5801BD4AB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCOCC2)C#N" | 21 | "3EDCF825CD89C2E2" |
"90FBD5E202188BF5_DE98B75EE473CD30_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C=CC(=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"580E6777869383F2_456FE029AE76599E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCOCC2=O" | 21 | "3EDCF825CD89C2E2" |
"92622CB6A994604D_ADD9D57A1061DD9A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C)C=C(C=C2)F" | 21 | "3EDCF825CD89C2E2" |
"F1AE2C03E25BE3EF_0B7A210719FFFBA9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"2ECF224AE4B88EC7_A59664E663E3D015_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC=C2F)F" | 21 | "3EDCF825CD89C2E2" |
"40385C76C7AE9CE3_F00B0C94163C3584_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=N2)F)Br" | 21 | "3EDCF825CD89C2E2" |
"2B6F173B8139851B_4B517A4A505B8FB5_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C)C=C2)F" | 21 | "3EDCF825CD89C2E2" |
"C7CE66D5479D98E2_5CE6542F5C2EB712_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCCC(CN)N2" | 21 | "3EDCF825CD89C2E2" |
"26474DEB99546AC8_8105205A96E0EBF7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=CC(=C2)C)Cl" | 21 | "3EDCF825CD89C2E2" |
"FEBB8BDE14FDE816_DAC39CC18431920C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CN=C(C)C=N2" | 21 | "3EDCF825CD89C2E2" |
"6A29012D5B726C11_10558D11FC7C63FE_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2CCNCC2" | 21 | "3EDCF825CD89C2E2" |
"939609FEAD7A62CC_627F1E7CADFC117C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN(C)CC=C(C)C" | 21 | "3EDCF825CD89C2E2" |
"F80A3D5027ECE177_20CD89E850B7A433_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=CC(=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"9E794432339D08EB_12A5E6B1F3B72208_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(C(C)C)S2" | 21 | "3EDCF825CD89C2E2" |
"B30A6026CF17B991_3604398936C264FD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=NO2)N(C)C" | 21 | "3EDCF825CD89C2E2" |
"D4A175BC8A8056B4_4452BE3E755F78AA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(N)C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"A4CEE841B0372AD3_3B49BEC98105228C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=NN=C([N]2C)S" | 21 | "3EDCF825CD89C2E2" |
"9863317FC331EAE3_1E78150264533FDD_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)Cl)Br" | 21 | "3EDCF825CD89C2E2" |
"8089B3B94D6FF178_A28E63D5A1E38612_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCNCC2C" | 21 | "3EDCF825CD89C2E2" |
"2C7ECFF479FC7050_4C7A13F6B0DFA4F6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C)C=C2)C" | 21 | "3EDCF825CD89C2E2" |
"275DF515D692869B_0D669975A84D5F51_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCCN(C)C2)C" | 21 | "3EDCF825CD89C2E2" |
"6B39921FBA750A98_4B43859199494A82_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CC=C2)C#C" | 21 | "3EDCF825CD89C2E2" |
"83ED5C8DFA354001_C2212C9555609AF9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CC)CNCCC2" | 21 | "3EDCF825CD89C2E2" |
"30296EB34E9B0099_D510A96AC1857316_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"B6D082A9B45A0BBD_0D4B8B1EC6F1983C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C)C=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"7D047F9F5018AC0A_76009DCA08D6058A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCC2=NC=C[N]2C" | 21 | "3EDCF825CD89C2E2" |
"B2C52AFC1457FA54_4A76C657D6A04FBC_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=CC(=C2)NC" | 21 | "3EDCF825CD89C2E2" |
"89F1EC62356CCD35_2C897C3E74D42F10_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(C)NCC2CCC2" | 21 | "3EDCF825CD89C2E2" |
"DE6C3DD71E26755D_F862863AD7D5B070_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CCOC)(C)C=C" | 21 | "3EDCF825CD89C2E2" |
"3FAD1347BA995EBC_6431100E01E08921_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=C[N](CC)N=C2" | 21 | "3EDCF825CD89C2E2" |
"A713F7E29F8D61B5_7376B86C0D77AC6A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)Br)Cl" | 21 | "3EDCF825CD89C2E2" |
"81E1E26213121E18_0D41174DC5F491A8_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2NCC[S](C2)(=O)=O" | 21 | "3EDCF825CD89C2E2" |
"6B931775DFBF22F6_B93AA039A2F45E09_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=NC=C2)NC" | 21 | "3EDCF825CD89C2E2" |
"BA55A17EAEE7D661_5D23F16FEBE3E2F4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC(=C(C=C2)I)Cl" | 21 | "3EDCF825CD89C2E2" |
"A02C7B1581DD57AE_EB6DCB213043F893_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C[N](C)C(=C2)C#N" | 21 | "3EDCF825CD89C2E2" |
"9A4086AF560B6258_3BC0DD3C95CC95C4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C(C2)C3=C[NH]C=N3" | 21 | "3EDCF825CD89C2E2" |
"7CB4B20970FDDE2A_288DFDEE499E31C6_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC3=CC2=C(C=CS2)[NH]3" | 21 | "3EDCF825CD89C2E2" |
"203B6E8CE109AA34_18B1FAEF1346A2BA_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(CC2)C#C" | 21 | "3EDCF825CD89C2E2" |
"A3B152D41843F8D3_4270DC5F63EDCEA9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(OC)CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"49BC27876D8D3541_451C5E2CD1E16CC0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(CCC)CCCN2" | 21 | "3EDCF825CD89C2E2" |
"B423B91D8A011888_32258105FFD4DF34_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOC2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"769F0808F4C49BFF_AFF5821AFFD910D7_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2C3(C2)CCNCC3" | 21 | "3EDCF825CD89C2E2" |
"467F6D6D99DA7C7B_1C275108FBBFBE9D_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC(C)C(C)(C)C" | 21 | "3EDCF825CD89C2E2" |
"5C549D3A65224C9C_FE31BAD5AC52BA5A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(C=C2)C#N" | 21 | "3EDCF825CD89C2E2" |
"E8F219ED07438C00_CEA1929E56A43940_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OC[C@H](C)N2CCOCC2" | 21 | "3EDCF825CD89C2E2" |
"FAF4FF4D87233B60_91852CB589D1585B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=C(C=C2)C#C" | 21 | "3EDCF825CD89C2E2" |
"43761E12F61AF04A_E3A8CF16F1AB31FF_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(F)(F)C2=NC=CS2" | 21 | "3EDCF825CD89C2E2" |
"B87F350D4631236D_1F7C2E133E2A64F2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2(OC)CCCCC2" | 21 | "3EDCF825CD89C2E2" |
"8C54C04466D772B9_4507EA836D92C444_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2=CN=C(N)C=C2" | 21 | "3EDCF825CD89C2E2" |
"EAA75D84E6CD0AEB_099DECD4141AA51B_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2CCC(CC2)C#N" | 21 | "3EDCF825CD89C2E2" |
"417ECC0C653BC24F_6BCC6AB0721684D4_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C)C=C2)Cl" | 21 | "3EDCF825CD89C2E2" |
"D2911B17F7B952A0_6963421AB7A99673_6031_DP" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CC2CCCC2" | 21 | "3EDCF825CD89C2E2" |
"5C092C2F9FC110A4_FDBCAA01ABF8347E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC23CCCN2CCC3" | 21 | "3EDCF825CD89C2E2" |
"12942B9E556FC14D_3B72AB4B7A134487_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)Cl)I" | 21 | "3EDCF825CD89C2E2" |
"4BF3205FE1A8F299_280EC9A27BD47B97_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCN2CCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"DCA47F2935743403_83108B2E3306FC90_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CSCCC2" | 21 | "3EDCF825CD89C2E2" |
"EBEEC18B42B91336_DFAB0E3128285C71_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC(=CC(=N2)C)Cl" | 21 | "3EDCF825CD89C2E2" |
"108CA16C4470C345_481E90414C1309F0_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=C(C=C2)C#C" | 21 | "3EDCF825CD89C2E2" |
"E4DAB33608944784_B72572F98A74E51E_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N=C(C=C2)Cl)Cl" | 21 | "3EDCF825CD89C2E2" |
"4DC0077005FA61E8_9AF115E0C6219A23_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=N[N]2C(C)C" | 21 | "3EDCF825CD89C2E2" |
"11BD8517A9FDF9A1_023EAAE456E0FD63_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=NC=N[N]2CCC" | 21 | "3EDCF825CD89C2E2" |
"102A68FE7C5E3C2E_E20364EFB7D635A2_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCN(CC)CCN" | 21 | "3EDCF825CD89C2E2" |
"9D5997BBDAC3D3EA_758D46E9479F1D9C_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CN)C2CCOC2" | 21 | "3EDCF825CD89C2E2" |
"849FF4DB4CCCD828_E3E71D1DB9702307_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CCC(C)(C)C)N" | 21 | "3EDCF825CD89C2E2" |
"C5DA36E14934AE5E_9BD8EC7F3AF0D7C9_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(CN)CC2CCC2" | 21 | "3EDCF825CD89C2E2" |
"EB7378D45C6D1FF9_1C0EC8FC28A67F53_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCNC2CCOC2C" | 21 | "3EDCF825CD89C2E2" |
"F4F5A7474E881D5E_E9F6EB74658EC321_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCC2CCCCCC2" | 21 | "3EDCF825CD89C2E2" |
"B728C119D8FF2936_C373CE908DD4AA2F_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(N)C=C(C=C2)Br" | 21 | "3EDCF825CD89C2E2" |
"182F8C667E66FEB7_CAFE4C082D304FB3_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=C(C=C(C=C2)I)Cl" | 21 | "3EDCF825CD89C2E2" |
"C423C4A2DC50D0B2_A318A2DAAE660248_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC2=CC=CC(=C2)SC" | 21 | "3EDCF825CD89C2E2" |
"0A7EC1A34D41326C_AB00FE8668694072_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCOCCNC(C)C" | 21 | "3EDCF825CD89C2E2" |
"5343573CAEC47AAE_5859B182D8561C5A_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCCCCC2=NC=CS2" | 21 | "3EDCF825CD89C2E2" |
"D2911B17F7B952A0_08962831EE2BB7FB_6031_UN" | "CC1=NN(C(C=C1)=O)CC(=O)OCC(N)CC2CCCC2" | 21 | "3EDCF825CD89C2E2" |
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