product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"5C0F77F2C8725869_FDFA04D1EFD71C12_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C([NH]2)C)C" | 21 | "6269CE3201B8511C" |
"49342A58D43B832D_E11B503BE8672968_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC[S](C)(=O)=O" | 21 | "6269CE3201B8511C" |
"FF1AB700EAE49F83_2CBAF6CA7C564183_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)N=CN=C2" | 21 | "6269CE3201B8511C" |
"3411972C46E76661_E398B7A0422A9A1D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=CC(=N2)C" | 21 | "6269CE3201B8511C" |
"7E59CCB4D175AF2B_ED96934FF1BA3AF6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(CC)N)C" | 21 | "6269CE3201B8511C" |
"98CD69EE5A8BAA50_AB249AA3DD778087_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCNCC2" | 21 | "6269CE3201B8511C" |
"8C0C3C825133C77C_F4A8560FDFB6BB06_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)(C)C)N" | 21 | "6269CE3201B8511C" |
"DDB10D1096E6DF43_4EB8B35A983E0F9F_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCN(C)C2" | 21 | "6269CE3201B8511C" |
"7AB7199ABBD378E7_C09F0FAB0C0B6AF1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC(N(C)C)=O" | 21 | "6269CE3201B8511C" |
"5DE5A11AFA1935E8_C68F6BD06BF5A38A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCC(F)(F)F" | 21 | "6269CE3201B8511C" |
"D0F639B08B4C9FFF_B72097A73D723F7B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCOC2CCCC2" | 21 | "6269CE3201B8511C" |
"1F9B9ADAA3ED26AB_B93EEDB2681B8D96_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C)[N]2C" | 21 | "6269CE3201B8511C" |
"3D8856BC6577FF43_08B8CB7BAED8678E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC)(CC)CN" | 21 | "6269CE3201B8511C" |
"333359C788C2ED5E_E8745C115154EBBA_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CC(=C2)Cl" | 21 | "6269CE3201B8511C" |
"A0F91CD05BAD85CA_BD07E61FE32216A2_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NC=CC=C2" | 21 | "6269CE3201B8511C" |
"C33D6844CC731556_5006C928998332AF_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(NC)C(C)(C)C" | 21 | "6269CE3201B8511C" |
"36AB20A227BE470A_EA5E339D0A18C79D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNC(OCC)=O" | 21 | "6269CE3201B8511C" |
"23A57DC964788ADF_961B6C5FCAE5601B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCNC2" | 21 | "6269CE3201B8511C" |
"DD019E9623370227_5E985AA835251B27_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(COC)(C)N" | 21 | "6269CE3201B8511C" |
"4EC41BED5905D064_5F0911A104B30F5D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2N[C@@H]3CC[C@H]2C3" | 21 | "6269CE3201B8511C" |
"48D6876BCEA75D74_3E9CDE992A146D1E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=C(S2)C)C" | 21 | "6269CE3201B8511C" |
"CB315711E2D6E463_61B666C9BAAC12B4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)SC(=N2)C" | 21 | "6269CE3201B8511C" |
"0D00AD9E1B898B27_CA23E465458D53E5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)[S](=O)(=O)C" | 21 | "6269CE3201B8511C" |
"272BA219931C3E35_C4745C057D562636_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(C)C2" | 21 | "6269CE3201B8511C" |
"C17171EBC891DFF3_32332005368EF77E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCNCCCC" | 21 | "6269CE3201B8511C" |
"5C927B07D2C67935_CF54852BA7AE0B4B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC#C)CCC2" | 21 | "6269CE3201B8511C" |
"BD75FF80A9A4F931_7A8D6D635FA3B08D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC(CNC)(C)C" | 21 | "6269CE3201B8511C" |
"B6CE330AA046252F_A30DCE6E4E50C11A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC[S](=O)(=O)C2" | 21 | "6269CE3201B8511C" |
"6BEC44DC574AD8CF_96F2316322133FC4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCSC(C)(C)C" | 21 | "6269CE3201B8511C" |
"86E27F4AD61B021E_E981BA3FC06E78D1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(CC)S2" | 21 | "6269CE3201B8511C" |
"3D3D86AFC092FDA8_FDF01CA245346592_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C(N)S2" | 21 | "6269CE3201B8511C" |
"D1DC93FB3273B419_7D060FF2D31F9D23_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)CC(F)(F)F" | 21 | "6269CE3201B8511C" |
"CB6A84962A8F3256_AA7BF267AD7FFF2C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC(C)OCC2" | 21 | "6269CE3201B8511C" |
"C2E2DF1AA09D3E5E_662E2D0B6AD1539B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(N)C=C2" | 21 | "6269CE3201B8511C" |
"4DD4C62A499B6C88_EDD1986B1CA14D08_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=N2)C" | 21 | "6269CE3201B8511C" |
"DE3421340A67096B_98DEDEF8082D4E45_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCN(CC)CC" | 21 | "6269CE3201B8511C" |
"2D6EB4B91B812D92_AE2B97759F3C7C10_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C=C2)Cl" | 21 | "6269CE3201B8511C" |
"4E6CF0CFF735FBD5_5E2D1DBE953250CB_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCCC2" | 21 | "6269CE3201B8511C" |
"A6B557231FB346EF_6F5AD0CA702179D5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCOC2" | 21 | "6269CE3201B8511C" |
"DC7DB94B4BF23A66_E9CE6369AC1E40F3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=CC=C2)Cl" | 21 | "6269CE3201B8511C" |
"78D62E2FB994C57C_8EA0F5680A6387B1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N)C=CC=C2" | 21 | "6269CE3201B8511C" |
"57634B749A20D901_C206B57E5862F10A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2)C#N" | 21 | "6269CE3201B8511C" |
"B1634E950D0D7E39_23668A6DF466CD66_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCC(N)C2" | 21 | "6269CE3201B8511C" |
"30809E21AAC69E95_A6E36070FB18C156_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2CCCO2" | 21 | "6269CE3201B8511C" |
"DF729097CB89F12C_60CCBEC2BD490F22_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(CN)O2" | 21 | "6269CE3201B8511C" |
"96BED12331DE504B_308E358D38BE5345_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC=CCC2C" | 21 | "6269CE3201B8511C" |
"27E20FE5D30F3439_3A8E968F4AA611D1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C)C=C2" | 21 | "6269CE3201B8511C" |
"4CAE2C8B9C28B390_D80B1C4EF160B1DE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C[N]2C)Br" | 21 | "6269CE3201B8511C" |
"8EE8ED14A7D53F04_D0E58DCA0DFED5DD_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(CC)[NH]2" | 21 | "6269CE3201B8511C" |
"905DFCED52B3AF06_E80E8FA395564AE7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCNCC2" | 21 | "6269CE3201B8511C" |
"00B402493B1F54AC_21338C01E3154ED5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=NC=C2)Cl" | 21 | "6269CE3201B8511C" |
"BD2B75B8F2B1CF30_EFE47D5BA9753CFC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCC2=CSC=C2" | 21 | "6269CE3201B8511C" |
"56453684A9827CB0_B84F3682637C8B06_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)S" | 21 | "6269CE3201B8511C" |
"93CC270FADB0B7C6_D5B8249F8FF2A7A3_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CN=C2" | 21 | "6269CE3201B8511C" |
"21ADAE74535BAD6D_61C756A9808ED8B5_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCCO2" | 21 | "6269CE3201B8511C" |
"1E744F86724013C7_62C78832B63A2E99_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCNCC2" | 21 | "6269CE3201B8511C" |
"708EEF5776B15162_3241B5A4A55D2547_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CN" | 21 | "6269CE3201B8511C" |
"C64BE85938F782A0_04E1938AEE1FF5D0_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)C=CC=N2" | 21 | "6269CE3201B8511C" |
"1AA6A8A4615B39CD_3463453383A4A018_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](=CC=C2)=O" | 21 | "6269CE3201B8511C" |
"F05415BC500EA0C3_ADD0647E7098E70F_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)CO" | 21 | "6269CE3201B8511C" |
"674FDE5F284F5BB6_83B626E7451784D6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCOCC2" | 21 | "6269CE3201B8511C" |
"5DC261FB5D9EDACE_770E1E7C0874E85C_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CC2(C(C)C)C" | 21 | "6269CE3201B8511C" |
"BF3DD9C7E711A58B_1C976CF0DAD65E72_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=CN=C[N]2C" | 21 | "6269CE3201B8511C" |
"5FF76EE217A2BC23_65476C05EE9D2872_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=CSC=C2" | 21 | "6269CE3201B8511C" |
"F9786BA5792685E6_3B936636BA6FA076_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CCCC2" | 21 | "6269CE3201B8511C" |
"01BA8F852CE3D10B_3D011658877A6E86_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2=NN=C[N]2C" | 21 | "6269CE3201B8511C" |
"708EEF5776B15162_E29B768D5620ACF6_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CSC(=N2)CN" | 21 | "6269CE3201B8511C" |
"BFD0352C7F407BFA_1E1425A68238FE5D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=COC(=CC2=O)C" | 21 | "6269CE3201B8511C" |
"B4B67032600EEB00_20D3C435DF21786D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CN=C2C" | 21 | "6269CE3201B8511C" |
"392750EC24668758_EF9DACE82D8E1C8A_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2NCC(C2)(F)F" | 21 | "6269CE3201B8511C" |
"E26DFA89B238585B_F1C4BD45DEFDBEA6_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)Cl" | 21 | "6269CE3201B8511C" |
"2F0D151E66D2FC80_E1EC891F50C50796_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCCCNC2" | 21 | "6269CE3201B8511C" |
"4046A73F4DE8AA04_646E1762E5F20024_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@H]2CC[C@H](N)CC2" | 21 | "6269CE3201B8511C" |
"09AA28D1F6E03F80_9A46767275B073D1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2CCCC2N" | 21 | "6269CE3201B8511C" |
"9D002BAB1D640902_C5C30DA21D011B2E_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCCC2OCCNC2" | 21 | "6269CE3201B8511C" |
"A1CD94B55EB9044C_81E2C237DFD68370_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OC[C@@H]2CC[C@H](N)CC2" | 21 | "6269CE3201B8511C" |
"6136856A9FAA6424_AE54F5E441256962_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)Cl" | 21 | "6269CE3201B8511C" |
"DB08A9640AA92936_458C5605F2DE5A86_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCNCCCOC" | 21 | "6269CE3201B8511C" |
"3DB5F50C7FCB5C64_D0B278FFAC68197E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C(OC)=O)(C)C" | 21 | "6269CE3201B8511C" |
"C28359EB81D70F31_15C3D8FB8C680724_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC=C2)N" | 21 | "6269CE3201B8511C" |
"CB5B2CE847772F7D_2322BC6B696FFDEE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CNCC(C)O2" | 21 | "6269CE3201B8511C" |
"901371CE79CC6A0E_9CA3F67FAF2D6185_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(C)CCCCN2" | 21 | "6269CE3201B8511C" |
"48DE71C87EB53C86_67C9AC918EF509CC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OC2=C(OC(C)C2=O)C" | 21 | "6269CE3201B8511C" |
"80911C32BCA3620A_0C7EDA02EC74B0C1_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2CCC(C)(C)O2" | 21 | "6269CE3201B8511C" |
"85B3563855B6F6E4_649FF10BEB1A798D_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(CC)CCCN2" | 21 | "6269CE3201B8511C" |
"6D921F5DC5F39D80_4F1C9CA8DCE6EAC4_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(COC(C)=O)N" | 21 | "6269CE3201B8511C" |
"BBD753C5AD0BA8FF_0F1D221B004472EE_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOCCOC" | 21 | "6269CE3201B8511C" |
"DE4D74B7FC58CD79_D695B6CB69DB88B7_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCCC2" | 21 | "6269CE3201B8511C" |
"8252F68210D10E7D_3D67AA9454FC6905_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCNC2CCC2" | 21 | "6269CE3201B8511C" |
"B74DD6E4ACD08CE3_2C6B2C4984F14DDC_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(SC)S2" | 21 | "6269CE3201B8511C" |
"98CD69EE5A8BAA50_0507CDFC9E5295F3_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC2(N)CCNCC2" | 21 | "6269CE3201B8511C" |
"AE0D1A8665600367_A2FC81AFB4D9B779_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC=C2)Br" | 21 | "6269CE3201B8511C" |
"0F0800E2BCF38365_D8935AD55CC52EA9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCC2(N)CCOC2" | 21 | "6269CE3201B8511C" |
"268DA2D358C2DA69_8D39D136F9474470_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(N)C2CCCO2" | 21 | "6269CE3201B8511C" |
"05EBC65251FD599B_7DCC7DBDC6750E3B_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(S2)Cl)Cl" | 21 | "6269CE3201B8511C" |
"AB41DC66FBEE9F66_969DFEB10CD6A9E9_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCCCOCC(F)F" | 21 | "6269CE3201B8511C" |
"F339A71D8A30AB9E_57C0F8A6180BC873_6031_DP" | "COC(=O)N1CCCC(C1)C(=O)OCC(CC(C)C)CN" | 21 | "6269CE3201B8511C" |
"ABCB148D992AE96F_EE469277C2F36B4E_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC(C2CC2)C3CC3" | 21 | "6269CE3201B8511C" |
"3B1558603573EDFD_E50E125D44338C84_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2([S](C)(=O)=O)CC2" | 21 | "6269CE3201B8511C" |
"F7668422B930AF11_7ECE80F4D4343203_6031_UN" | "COC(=O)N1CCCC(C1)C(=O)OCC2=CN=CC(=C2)N" | 21 | "6269CE3201B8511C" |
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