product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"0707DD4D0FB7DFE3_C8A22584B20375E3_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2(C)CC2)OCC" | 21 | "35658595E71EE4F2" |
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"E9D129C7F25E9AC3_106DDEA8A976A126_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H](CN)N)OCC" | 21 | "35658595E71EE4F2" |
"70007B6D435BF6A7_8FC60DE84DD3168E_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCCN)OCC" | 21 | "35658595E71EE4F2" |
"C1DB6085D09C2254_9B71E10D13FE7043_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCC(C)=O)OCC" | 21 | "35658595E71EE4F2" |
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"1AE9C76ED7486632_E2D9B0045296AA4C_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(C)(C)C)OCC" | 21 | "35658595E71EE4F2" |
"360D6DF1F098C2E4_180EA3F1982644EB_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2CSC2)OCC" | 21 | "35658595E71EE4F2" |
"161B53DDA2701182_F0149651FD66279F_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2OC2C)OCC" | 21 | "35658595E71EE4F2" |
"BF9AE86E6C623B9E_DD73B7506B26DFD9_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC=C(Cl)Cl)OCC" | 21 | "35658595E71EE4F2" |
"F7E30BC4927EFC21_3032D62698BA72BF_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCN=[N]#N)OCC" | 21 | "35658595E71EE4F2" |
"FCCEE40F5CA40AA9_D90D692144E69755_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC=CCC)OCC" | 21 | "35658595E71EE4F2" |
"DE9FA4A7C54BD0BC_75B48209FF119E8C_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(CC)N)OCC" | 21 | "35658595E71EE4F2" |
"54B03D263AC2B964_2EE33A48993E00D3_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(F)(F)Br)OCC" | 21 | "35658595E71EE4F2" |
"285DE16F3172167C_A5AC97B125B61CF2_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H](N)C=C)OCC" | 21 | "35658595E71EE4F2" |
"043A677DD5C40455_8DAA9021D687849B_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H](CC)N)OCC" | 21 | "35658595E71EE4F2" |
"CBB2C858F335A991_6050C08B842A8BD8_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2COC2)OCC" | 21 | "35658595E71EE4F2" |
"6D86157C826350E7_2FC1A179E4A3EEA3_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(C)(F)F)OCC" | 21 | "35658595E71EE4F2" |
"D53D1542CC72ABFC_49A7D6F26A24DF6A_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCC2CO2)OCC" | 21 | "35658595E71EE4F2" |
"DFB2462CB169F25D_E486614F1A2F7DC1_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC#CCC)OCC" | 21 | "35658595E71EE4F2" |
"7BAC284839B2EFF2_0D6F35D9B2CE0CAB_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCN(C)C)OCC" | 21 | "35658595E71EE4F2" |
"CBEB77148C085169_8F9E49A9B38E3600_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCCC)OCC" | 21 | "35658595E71EE4F2" |
"BBF7728A4695A2BA_BDF2CD47AB44D231_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCC(C)C)OCC" | 21 | "35658595E71EE4F2" |
"DB705C6403A5295D_43872C9557195772_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCCCl)OCC" | 21 | "35658595E71EE4F2" |
"DE6F5FA6BE015FFB_E8D8FF459E5123F8_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2NCC2)OCC" | 21 | "35658595E71EE4F2" |
"85FC1DC84763AC31_F82F9573D75A1ADC_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H]2C[C@H]2C)OCC" | 21 | "35658595E71EE4F2" |
"F04B8FCBCAFA96C6_19EE4E3541DABA7E_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCC#C)OCC" | 21 | "35658595E71EE4F2" |
"317AC556C6FE9E08_4FB459CB8E311C7B_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(C)(C)N)OCC" | 21 | "35658595E71EE4F2" |
"34E8A325497BE918_CAEE7C748F510E76_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H]2C[C@@H]2C)OCC" | 21 | "35658595E71EE4F2" |
"91E4E8CD5BEFFAF8_98E57E5E7669FF51_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCCF)OCC" | 21 | "35658595E71EE4F2" |
"E4448296FF28B1F0_1308DB8798953EE7_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H]2C[C@@H]2Br)OCC" | 21 | "35658595E71EE4F2" |
"5ABB9BC79A6DDED8_73C4C7BBAE9BA6C7_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC=C(Br)Br)OCC" | 21 | "35658595E71EE4F2" |
"49332798DB61A099_9B4989745319F4FA_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2CC2=C)OCC" | 21 | "35658595E71EE4F2" |
"E9D129C7F25E9AC3_7A04F078B9C4A5F4_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H](N)CN)OCC" | 21 | "35658595E71EE4F2" |
"4B2FD355041F30FA_9CAB33A31DC2A557_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2CNC2)OCC" | 21 | "35658595E71EE4F2" |
"A7EF9300D034F8E6_28578FFF9D048E7F_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(F)CBr)OCC" | 21 | "35658595E71EE4F2" |
"E27DC93BB97DD564_AA1AE192E67443CE_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCNC)OCC" | 21 | "35658595E71EE4F2" |
"FCAF952564F72420_60F167457C389215_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCC(F)F)OCC" | 21 | "35658595E71EE4F2" |
"5F5BE195AF82705D_7D29759F53977B15_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(Br)(Br)Br)OCC" | 21 | "35658595E71EE4F2" |
"7C32C52BDBC770F8_1DD9D630EC4FD513_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC#CCBr)OCC" | 21 | "35658595E71EE4F2" |
"69DE40D586606C08_F13D1CEF6ABF70AF_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H]2CCN2)OCC" | 21 | "35658595E71EE4F2" |
"EB1D62D961CF54E0_FE3FED865F8F51B2_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H]2C[C@H]2N)OCC" | 21 | "35658595E71EE4F2" |
"11897A7BAEBA85D1_A0C60D961997A07C_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H]2CCO2)OCC" | 21 | "35658595E71EE4F2" |
"3BC12D6CE534B235_0410B972CA902CFB_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H](N)CF)OCC" | 21 | "35658595E71EE4F2" |
"35D1898672565060_67A3D9D3C0476F3D_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCC(O)=O)OCC" | 21 | "35658595E71EE4F2" |
"3F0338F661C4A489_8800CE707847E65E_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCOCC)OCC" | 21 | "35658595E71EE4F2" |
"69D5A3BDE90BABA9_58115FEAD671DE53_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCN(C)N)OCC" | 21 | "35658595E71EE4F2" |
"A702F1FE8F379571_CE879B77FE5AD633_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H](C)CN)OCC" | 21 | "35658595E71EE4F2" |
"FB0B00430F8377EE_CD080370307A3693_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(F)CF)OCC" | 21 | "35658595E71EE4F2" |
"E94600D543F06E8B_8B21D9E943A638E5_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2(C)CO2)OCC" | 21 | "35658595E71EE4F2" |
"F3ED7CE148F02629_220A80788C122304_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@H](CN)F)OCC" | 21 | "35658595E71EE4F2" |
"FE1C7BC25D283839_68DD8FEDD4DC570B_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC=CCCl)OCC" | 21 | "35658595E71EE4F2" |
"4B2FD355041F30FA_6367672B5A08D0E0_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC2CNC2)OCC" | 21 | "35658595E71EE4F2" |
"E430260E9103B493_BB7931CEFFB9DBAF_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC#CC=C)OCC" | 21 | "35658595E71EE4F2" |
"B1FD62F0D9A5FCCC_5678831396CA463F_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC[C@H](C)F)OCC" | 21 | "35658595E71EE4F2" |
"4E8B026FE0ED2C9A_08F1AE4AFC5C32BF_6031_DP" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(CN)N)OCC" | 21 | "35658595E71EE4F2" |
"E93F6227818A2D83_3FF4966F1026989C_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H]2CCO2)OCC" | 21 | "35658595E71EE4F2" |
"8633D77E0782F779_2B571C35BE387A7D_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCCCI)OCC" | 21 | "35658595E71EE4F2" |
"FA99A5F053E915AD_CC9AEBE891DEA921_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC[CH]=[C]=[CH2])OCC" | 21 | "35658595E71EE4F2" |
"2B8D9E6A8806C191_1604577D79E1A320_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H](OC)C)OCC" | 21 | "35658595E71EE4F2" |
"ACC64005E8FEF012_9C275E56CB12C464_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H](CC)C)OCC" | 21 | "35658595E71EE4F2" |
"83DB55A148A39708_3B5690E63EEF94F5_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCCOC=C)OCC" | 21 | "35658595E71EE4F2" |
"EB1D62D961CF54E0_7E8279388349F434_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OC[C@@H]2[C@H](N)C2)OCC" | 21 | "35658595E71EE4F2" |
"9FD5C9D5A154E929_24DFF502BC56574D_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(C)CS)OCC" | 21 | "35658595E71EE4F2" |
"D2C285A31F46D2B6_23950061B0397AAA_6031_UN" | "CCOC1=C(C=C(C(=C1)N)C(=O)OCC(=CC)C)OCC" | 21 | "35658595E71EE4F2" |
"0E00BB4A6B4BB4A5_FD02A175F0B1A7F3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C2=C(S1)C=CC=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"4CABEF29E9B12C43_834385C20CF3C714_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(N(C)C)C=C(C=C1)Br" | 21 | "3AB2C7FECB759A98" |
"3D7644EEBE02C891_109BF7F022360EC2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C)N=C2[N]1C=C(C)S2" | 21 | "3AB2C7FECB759A98" |
"B367E1A3B3177B63_5A0EB5228C0B4FB4_6031_UN" | "CCSC(C(C)C)C(=O)OCCC2=NC1=C(C=CC=C1)S2" | 21 | "3AB2C7FECB759A98" |
"BDCF1C4F808229C6_B904AA9E350A4FAB_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(C=CC=C1)SC(F)F" | 21 | "3AB2C7FECB759A98" |
"842C34B40F978937_AC9780554FE3EA87_6031_UN" | "CCSC(C(C)C)C(=O)OCCC1=C[NH]C2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"8D2C263E0EE6E813_3EEFEF049AB819E4_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C(C=C1OCOC1=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"EB17348C97197785_7AAEDD052DC80896_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C(C=C(C=C1)Br)[NH]2" | 21 | "3AB2C7FECB759A98" |
"A99FEE28A100BA2A_1A2B603F9E0A22A2_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(O1)C)C(OC)=O" | 21 | "3AB2C7FECB759A98" |
"62A1A411DFC75E6E_BCACC0FEC0B9B9F7_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC(=C(C=C1)Cl)[N](=O)=O" | 21 | "3AB2C7FECB759A98" |
"CDC84984DD1AB6CD_8417B5FABF39B04D_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1=C(C=CC=N1)C#N" | 21 | "3AB2C7FECB759A98" |
"ED49F99E7735431F_0283368351C571AA_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=C1OCCOC1=CC=C2" | 21 | "3AB2C7FECB759A98" |
"91E9725F57979658_80D5F6511B8839F3_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC2=C(C=C1)OCCO2" | 21 | "3AB2C7FECB759A98" |
"8F88D27D858FFE88_AAD76B98F1B747E6_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC(=C1OCOC1=C2)Cl" | 21 | "3AB2C7FECB759A98" |
"22E8E79BBE7A5648_5F185D6A89424353_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(Cl)N=C2C=CC=C[N]12" | 21 | "3AB2C7FECB759A98" |
"DE29EA401B311DAC_694F37EB38B65B66_6031_UN" | "CCSC(C(C)C)C(=O)OCCNC1=CN=C(OC)C=C1" | 21 | "3AB2C7FECB759A98" |
"FFE02873A15D5762_53F7B8B63AFFA778_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC1=C([N](C)N=N1)C=C2" | 21 | "3AB2C7FECB759A98" |
"1821C690EFE1518E_BD5C033A2CA74909_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=CC(=O)N1C=CSC1=N2" | 21 | "3AB2C7FECB759A98" |
"5B8A090A1D85D22D_265619B7593619E8_6031_UN" | "CCSC(C(C)C)C(=O)OCC23CC1CC(CC(C1)C2)C3" | 21 | "3AB2C7FECB759A98" |
"F8108E939BCDFE4A_9C3B5F961F292975_6031_UN" | "CCSC(C(C)C)C(=O)OCC1CCC(CCCC)CC1" | 21 | "3AB2C7FECB759A98" |
"9E6845BDC33B8555_44814C7C8AEEB5F7_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[NH]C2=C1C=C(C=C2)Br" | 21 | "3AB2C7FECB759A98" |
"484268A2DB504ED8_849EC1AB7A3E09BB_6031_UN" | "CCSC(C(C)C)C(=O)OCC2=NC1=C(C=CC(=C1)C)[NH]2" | 21 | "3AB2C7FECB759A98" |
"1A63D65952B05156_C7A65BF59C2BB310_6031_UN" | "CCSC(C(C)C)C(=O)OCCCNCCCCCCC" | 21 | "3AB2C7FECB759A98" |
"C9A4D1BD9EBB4B46_A26FAB8A7E33A3FF_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=NC2=C([N]1C)C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"73EA1582715FAC50_B6DD1550789D4806_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(OC(C)C)C=C1" | 21 | "3AB2C7FECB759A98" |
"B56B704F6EAFD5AA_B7A0FEEE8C4AFF0A_6031_UN" | "CCSC(C(C)C)C(=O)OCCN(C)C1=CN=C(C=C1)N" | 21 | "3AB2C7FECB759A98" |
"D0369AB2B65C8978_282C130EF5E29BB1_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C(CN(C)C)C=CC=C1" | 21 | "3AB2C7FECB759A98" |
"2AE5559B77030D1B_504867590CB7BB27_6031_UN" | "CCSC(C(C)C)C(=O)OCC1(N)CCC2=C1C=CC=C2" | 21 | "3AB2C7FECB759A98" |
"06932008114D52DF_656BCB8AE3C9CEBB_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=C(N)C=CC(=C1)F" | 21 | "3AB2C7FECB759A98" |
"8F51707138E994D7_9E308086866ACFB1_6031_UN" | "CCSC(C(C)C)C(=O)OCCNCC1=C(C=CC=C1)Br" | 21 | "3AB2C7FECB759A98" |
"F92321068C5860FD_1CE79556291871FD_6031_UN" | "CCSC(C(C)C)C(=O)OCCCOC1=C(C=CC=C1)Cl" | 21 | "3AB2C7FECB759A98" |
"E903DD90E4127D00_E9A47B6E0EAEC8FB_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=CC=C(OCCC)C=C1" | 21 | "3AB2C7FECB759A98" |
"81B7E977DAEFBC74_B5BFE6AC0025A3EC_6031_UN" | "CCSC(C(C)C)C(=O)OCC(N)C1=C(C=CC(=C1)F)F" | 21 | "3AB2C7FECB759A98" |
"F5EB4C39E8FAAD9F_DC37341D8E0D8825_6031_UN" | "CCSC(C(C)C)C(=O)OCC1=C[NH]C2=CC=CC(=C12)C" | 21 | "3AB2C7FECB759A98" |
"1D868EA5A0CAE15F_3B1A289175028291_6031_UN" | "CCSC(C(C)C)C(=O)OCCOC1=CC=C(CN)C=C1" | 21 | "3AB2C7FECB759A98" |
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