product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"61B62C5B2ADE01C0_BBB4CE4B03618802_6031_DP" | "CCC(CC(=O)OCC1=CC=CC(=C1)O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0ACBC1AB3596066C_4F0E398682ACE034_6031_UN" | "CCC(CC(=O)OCCN1CCCC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"060BD364BABA845E_5111C1D8D94756AF_6031_UN" | "CCC(CC(=O)OCC12CCC(CC1)N2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"BF83B1B77873ED2A_1490DD6DBB4A12FB_6031_UN" | "CCC(CC(=O)OCC(OCC)OCC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"9F8D9B8B7B6D4ACA_56216D2B17BA839F_6031_UN" | "CCC(CC(=O)OCC1CN(C)C(C1)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"C9F332A920B28A2E_66901F4CA6F28F1D_6031_UN" | "CCC(CC(=O)OCC1=N[N](C=C1C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0235D4E827E9B8AC_C1735F80EE3F8F0E_6031_DP" | "CCC(CC(=O)OC[C@@H]1C[C@H](OC)CN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"23D48EC9B0D936F2_5B985AA2B2A3F4DA_6031_DP" | "CCC(CC(=O)OCC12CC(CN)(C1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"7F730E26C89DF5E7_612EE3E4EE3FE80B_6031_UN" | "CCC(CC(=O)OCCOC1CCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EA2DB0818E5D4FC9_49448B96E2A02D50_6031_UN" | "CCC(CC(=O)OCC1=C[N](CC)N=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F2352B29EFB6D8D1_5E6E3E0AEDB15FC3_6031_DP" | "CCC(CC(=O)OCC1=CN=C(CN)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3F449B775679CBA6_B72F56403D5D0B9F_6031_UN" | "CCC(CC(=O)OCC1(CC1(C)C)CN)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B0B86B1EBB0CCBB0_A74B81EFF994E77F_6031_UN" | "CCC(CC(=O)OC[CH]=[C]1CC[CH2]CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"341353759EDEFEED_4A8B14953CA3CAB8_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=C1)I)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2C4C3DB8B3245C2D_914B5B71EFB6A6B6_6031_DP" | "CCC(CC(=O)OCC1(N)CCCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"AAFA3269FCD48965_4EE0744EC733FEEA_6031_UN" | "CCC(CC(=O)OCC(N)C1=NC=C[NH]1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8125FB82A81D9170_3BD7143A0598FE44_6031_UN" | "CCC(CC(=O)OCC1=CN=C(C)N=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"528CD47863750DDB_C8A73777DD20B2AF_6031_DP" | "CCC(CC(=O)OCC1CNCCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"ECD69A506DFAF992_A8F29687F7A5BB5B_6031_UN" | "CCC(CC(=O)OCC1=NON=C1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"DE5E90A9FE9415AE_915ABB14C9394B15_6031_UN" | "CCC(CC(=O)OCC1CCCCC1=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F62EE7BE138A4064_CA29F9713E6E7F9E_6031_UN" | "CCC(CC(=O)OCC12CCN(CC1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"F41C6BE346B8AF44_A6459D42360A28BD_6031_UN" | "CCC(CC(=O)OCCCNC(NC)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"333C7B62EEEDE103_3A5D81FDBCC12452_6031_UN" | "CCC(CC(=O)OCC1(CC=C)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BD541DFE1CF638C1_32A78AC9763B6D09_6031_DP" | "CCC(CC(=O)OC[C@@H]1CC[C@H]1C(O)=O)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5106064DB9D1164F_4C99268E2CA1DD4C_6031_UN" | "CCC(CC(=O)OCC(CN)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D026AC92C88CF27C_DD59615879661338_6031_UN" | "CCC(CC(=O)OCCCC1CC1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"78AB0F86EE0A3632_EABC5E7EBA33E37F_6031_UN" | "CCC(CC(=O)OCC1=C(C)N=C(S1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1C1D0968287C450B_F51169BFC8265512_6031_UN" | "CCC(CC(=O)OCCCOC1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"3FEC88B1309BA5C3_C9F5F157F66F9575_6031_UN" | "CCC(CC(=O)OCC1(C(C)C)COC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D3DE2D824C0FD055_5B1407C7E68EBB9D_6031_UN" | "CCC(CC(=O)OCC1CC2CCCC12)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"E8682E2D10203B21_EB92D49F7DD1BEF3_6031_UN" | "CCC(CC(=O)OCC1=C[NH]N=C1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"86422DDA9E6490D7_416BEE6598787D24_6031_UN" | "CCC(CC(=O)OCC1(C)CCCCO1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"CEB5D6E9B6F56ED4_F41E0A7E711F815F_6031_UN" | "CCC(CC(=O)OCC1=C[NH]C(=N1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7B185A8CFB45BD06_E75DA0D5A5614124_6031_UN" | "CCC(CC(=O)OCC1=CN=C[N]1CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"77F85EA2F7165A23_2F97C7356950FB00_6031_UN" | "CCC(CC(=O)OCC1=NOC(=C1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"5DE4C6BE6F754D50_1116DC15561633E2_6031_UN" | "CCC(CC(=O)OCC1=CC(=NC=C1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"0E2FC37203E7C5CD_D2432084A5872BC6_6031_UN" | "CCC(CC(=O)OCCCCC(C)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D590588657AF3E99_F3335F10584BD99E_6031_UN" | "CCC(CC(=O)OCC(OC)(OC)OC)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"931EB98850A58450_7B84EE6A086995D6_6031_DP" | "CCC(CC(=O)OCC1(OC)CCNC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"145AFB3D76A5E899_1784E6134739FF7C_6031_UN" | "CCC(CC(=O)OCC1=CC(=CC=C1)I)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"21BF940A487FF1BA_CADB44D89A776AF6_6031_UN" | "CCC(CC(=O)OCC1=CC=C(C#N)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"59EABD20564B1B77_C1E5C336F6B1498D_6031_UN" | "CCC(CC(=O)OCC1=NN=C(C)C=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B910796755489DBF_0616AEFDEEDBA26D_6031_UN" | "CCC(CC(=O)OCC12CCC(CN1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"012169A85FB09401_1F15527B3983E031_6031_UN" | "CCC(CC(=O)OCC1=C(C)C=N[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E8A0436A7D146BBF_D891B64897BAF3E6_6031_UN" | "CCC(CC(=O)OCCC1=CC=C[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"95ADA674223FBE9B_0A6D5274EDB15061_6031_UN" | "CCC(CC(=O)OCCC1=C(C)C=CS1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"2124DE6918606EB3_3AAC3ECA7878B5C8_6031_UN" | "CCC(CC(=O)OCC1=C(C)[N](N=N1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"660591E9731C6223_7D31353EC64585C2_6031_UN" | "CCC(CC(=O)OCC(C(C)(C)C)CN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"4E9A2A2ED6B87F17_3A74656B6CD4E205_6031_UN" | "CCC(CC(=O)OCC1CCCC1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A06E5947AFDB2A13_8DF47423ECD11F76_6031_UN" | "CCC(CC(=O)OC[C@@H]1C[C@H](N)CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"89F0EFABE6C8B006_0B6FFD2CA915CD8D_6031_UN" | "CCC(CC(=O)OCCCCCCCN)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"C9CAE0B22B15DA3B_56ABB15BE12C3F2B_6031_UN" | "CCC(CC(=O)OCCC(F)(F)C(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"22CAD6C2B940EEBD_F8AE63D16A273B76_6031_UN" | "CCC(CC(=O)OC[C@@]12[C@@H](C1)CCCN2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"82EE64045AAEC71F_2888311274721D07_6031_UN" | "CCC(CC(=O)OCC12CCC1CCN2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"F51FEBC441B1CF8E_18CBB8BF7D729CDA_6031_UN" | "CCC(CC(=O)OCCCC1CCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6D2C6AB56ED87629_6B48A61097B83BB2_6031_UN" | "CCC(CC(=O)OCCC[N]1C=NC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E3F73B28D92FA7C0_565E92696CDDB737_6031_UN" | "CCC(CC(=O)OCCC(CC(C)C)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"88D99822B9D9D4F9_79A536166AEF8C90_6031_UN" | "CCC(CC(=O)OC[C@H]1CC[C@@H](CN)O1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"294FF99F8DE5C724_A76E764CBB449338_6031_UN" | "CCC(CC(=O)OCC1=C[N](C)N=C1I)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"45313950CE7DD95E_E0F1755C0217ED77_6031_UN" | "CCC(CC(=O)OCCC1=CN=C(C)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7A5B3BAFC8983CE9_E4EE91B6B0B9BB1A_6031_UN" | "CCC(CC(=O)OCCC[C@H]1NCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A408B2AC3E259BBB_48E7DD40250CB2C8_6031_DP" | "CCC(CC(=O)OCCN1CCNCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E068096865818912_D07438DE007904A8_6031_UN" | "CCC(CC(=O)OCCC[C@@H]1NCCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"6CA79D6871A08847_25B4843DD3E4507A_6031_UN" | "CCC(CC(=O)OCC(C(OCC)=O)N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"CD00528C10FC4905_5474E1E2B47156BD_6031_UN" | "CCC(CC(=O)OCC1=C(N)C=NC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"65AB56FE966C87D3_6BA43CCEC3826D32_6031_UN" | "CCC(CC(=O)OCCN1CCC(C)C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"A0703A3072D9E4D4_01187496E2EF1793_6031_UN" | "CCC(CC(=O)OCC1=CN=C(C=C1)Cl)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BE97C681C61430E6_FB688701CFBBA8BD_6031_UN" | "CCC(CC(=O)OCC1(N)CCOCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"8DADF4341C99C281_35E7A174AA6102FE_6031_UN" | "CCC(CC(=O)OCC(CC)C(C)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"EBB6CBB541CEDD05_BF05927635C8B29E_6031_UN" | "CCC(CC(=O)OCCC1=C[N](C)C=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"59F5015A8F432C8B_F069AE0958C9B556_6031_UN" | "CCC(CC(=O)OCC1=C(C=CC=N1)F)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"86EF4A9869B7AD3F_1D08213D8CAC1AA3_6031_UN" | "CCC(CC(=O)OCCC1=CC=C(Br)S1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"185ADAB84D5EDAC8_A2D3A55FD5327C5A_6031_UN" | "CCC(CC(=O)OC[C@H]2C[C@@H]1NC[C@@H]1C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"141AF58E20C4BFC0_6DAFA2E2D95FFF9F_6031_UN" | "CCC(CC(=O)OCC1=CCN(C)CC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F6C839BCAE56F612_09380B42938D61E8_6031_DP" | "CCC(CC(=O)OCC1=C(CN)OC=N1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B781923BDB8E92DE_B045B3E2BA9C8C29_6031_UN" | "CCC(CC(=O)OCC12COC(CN1)C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"F136433341B2BCF9_BF135D420E9A5CC9_6031_UN" | "CCC(CC(=O)OCC1=CC(=NO1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"51D3F6B698C689AC_677C9A37E486CC7C_6031_UN" | "CCC(CC(=O)OCC1=NOC(=N1)CC)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"7C1978D466EDB7C0_FBE5F86636F76237_6031_UN" | "CCC(CC(=O)OCCC1CCCOC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"D8B48701D19C8999_4B133FB76C9BC22E_6031_UN" | "CCC(CC(=O)OCCC1=CSC(=N1)N)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"92BFAC972B4E7C20_1CB8DD56EA9A12CA_6031_UN" | "CCC(CC(=O)OCCC1=NC=NC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"EF97050AB9BF84ED_8CD39E199A85B1FD_6031_UN" | "CCC(CC(=O)OCC12CC(C)(C1)CO2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"D005072BA9A7F9B0_F50A7B47D0911529_6031_UN" | "CCC(CC(=O)OCC(N)CC1CCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F2740EA190EE1ACA_04E763AFB94AF36B_6031_UN" | "CCC(CC(=O)OCC1CCCCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"1AB4EA7C67B38F54_81AA310286BAE942_6031_UN" | "CCC(CC(=O)OCC1=C(C)C=NC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"B57F20653CE3848C_AA65BEB4B933563B_6031_UN" | "CCC(CC(=O)OCC1NC2CC1C=C2)C3=CC=CC=C3" | 21 | "99BC2B0F65547B51" |
"015A352274D7546F_EF79FE499BB9A998_6031_UN" | "CCC(CC(=O)OCC(CCOC)(C)C)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"679676E79E82E6E7_E518321FD1652E15_6031_UN" | "CCC(CC(=O)OCC(CC)(CC)C#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"B9D04F26C19C4FEE_F5E9F6AA14E30EC0_6031_UN" | "CCC(CC(=O)OCCC1=CSC(=N1)Br)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"59E5DCF4AF9C5DAC_F19169E251F5661B_6031_UN" | "CCC(CC(=O)OCC1=C(C)N=N[N]1C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"240B3D6F972C76AA_AB9C49C8682C0611_6031_UN" | "CCC(CC(=O)OCCCCCN=[N]#N)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"B0914B168748635D_182EC2D5110B2527_6031_UN" | "CCC(CC(=O)OCC[S](CCC)(=O)=O)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"D0884F8E5AE4C624_7FAF708CAE1707D5_6031_DP" | "CCC(CC(=O)OCCC1CCCCN1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"F30190C2BB5FB8A8_39BA062DC3ED96D8_6031_UN" | "CCC(CC(=O)OCC(C)(C)C(C)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
"0A631A243E65A31C_90ACEAC96867BA6E_6031_UN" | "CCC(CC(=O)OCC1CCNC1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"4561CBFF3B96247A_4A7EF7B98D5CAC87_6031_UN" | "CCC(CC(=O)OCC1(N)CCSCC1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"25CAF9ECA9C575E0_B557307CA58179E2_6031_UN" | "CCC(CC(=O)OCC1(C(C)CNC1)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"BACAB168FD44E19C_234D4651B425BC73_6031_UN" | "CCC(CC(=O)OCC1CCSC1(C)C)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"385523EAB6D9DA2A_0ED5E5C7B5F03DE4_6031_UN" | "CCC(CC(=O)OCCC1=CC=NC=C1)C2=CC=CC=C2" | 21 | "99BC2B0F65547B51" |
"E4AB5955587B6D5F_577C679B0175F104_6031_UN" | "CCC(CC(=O)OCC(C)(C)C(F)(F)F)C1=CC=CC=C1" | 21 | "99BC2B0F65547B51" |
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