assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
chembl:1301460 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"CC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1",
"CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1",
"CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1",
"O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2",
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(OC(=O)c4cccs4)cc3)nc2c1",
"Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1",
"Cc1ccc(C(C(=O)NC2CCCCC2... | [
"ca748bd84ccf187b0d144149fc05c522d063e7003267c2d2d2d82ac024cfb9fa",
"9d9ad09e64d9cf106e3e628f9853afd2929d623ff32a6184c5b3859ec142355c",
"08ebf9dddbbddf64f6b6d9c5b5f636b05357b581bcef6adc066b0c3017d40a12",
"1a72b2d5c1633bee64a7ed8d93f6d97f8357cedbb67aa884056fe00568883e5e",
"54eb1f9bb72d5587a79572066c2fbeb5de1... | 1.318337 |
chembl:1301460 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 927d586e7c04158f9a63aa9ee0ad00169ab043746b776c94815a7f3179e30bbc | [
"COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O",
"Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1",
"CCc1nnc(N/N=C/c2ccccc2Cl)n1N",
"COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1",
"CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CCOC(=O)c1c(NC(=O)CS... | [
"e4e3dab199f1d737787d182ddc737c279b6c4a5b899709ea687821ffde9099e5",
"2ee1adc7d34bae8a84a308ca442800bf00a0213ac49b477b54aa87746f082422",
"afc2526b8f076ce8b0f31fd1bf0707d7985f09725734b74f31fe7f4172cf3e81",
"75beb59326470a681f2410e8ffdb24c87b42f6b991ef65e576ad70dce285339d",
"398663bc0ae67a85d8f7a4bfb6fcc90b75b... | 1.318337 |
chembl:1301460 | CC(C=NNC(=O)Cn1nc(C)cc1C)=Cc1ccc(C(C)C)cc1 | 218b88eeb9b36f135eae50f0734d00fbb3fb7fbeaee8c2f65a50b89310bddef4 | [
"COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O",
"Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1",
"CCc1nnc(N/N=C/c2ccccc2Cl)n1N",
"COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1",
"CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CCOC(=O)c1c(NC(=O)CS... | [
"e4e3dab199f1d737787d182ddc737c279b6c4a5b899709ea687821ffde9099e5",
"2ee1adc7d34bae8a84a308ca442800bf00a0213ac49b477b54aa87746f082422",
"afc2526b8f076ce8b0f31fd1bf0707d7985f09725734b74f31fe7f4172cf3e81",
"75beb59326470a681f2410e8ffdb24c87b42f6b991ef65e576ad70dce285339d",
"398663bc0ae67a85d8f7a4bfb6fcc90b75b... | 1.316667 |
chembl:1301460 | CC(C=NNC(=O)Cn1nc(C)cc1C)=Cc1ccc(C(C)C)cc1 | 218b88eeb9b36f135eae50f0734d00fbb3fb7fbeaee8c2f65a50b89310bddef4 | [
"CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC",
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1",
"O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12",
"CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCc3ccccc32)ccc1Cl",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1",
"CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4... | [
"8104e6d05efd80697b4ad85986e46199bbf9e4b6d91031481b82f0a7e7100b6a",
"c8de0e7baf6bc608ceae2af20adb556d4974f1a77eb47f359fb0d1c1e84d9ee4",
"1b3210a53740df2fc82a8d6db23ed62e01ae2fbb9980792662f1309ed5e03f45",
"9e3730d934061caecb65f89ba56596223f3195bfefa7ff7a86dae7c627645312",
"f23f257826bca0abe2fdddd7b4ff9bca1a8... | 1.316667 |
chembl:1301460 | CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1 | 3c3440abc0321cac6823b2ea87c903474d1b7e2b4f49afd096518a4d0aefba31 | [
"CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC",
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1",
"O=C(CCSc1nnc(-c2ccncc2)o1)Nc1cccc2ccccc12",
"CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCc3ccccc32)ccc1Cl",
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1",
"CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4... | [
"8104e6d05efd80697b4ad85986e46199bbf9e4b6d91031481b82f0a7e7100b6a",
"c8de0e7baf6bc608ceae2af20adb556d4974f1a77eb47f359fb0d1c1e84d9ee4",
"1b3210a53740df2fc82a8d6db23ed62e01ae2fbb9980792662f1309ed5e03f45",
"9e3730d934061caecb65f89ba56596223f3195bfefa7ff7a86dae7c627645312",
"f23f257826bca0abe2fdddd7b4ff9bca1a8... | 1.316667 |
chembl:1301460 | CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1 | 3c3440abc0321cac6823b2ea87c903474d1b7e2b4f49afd096518a4d0aefba31 | [
"Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1",
"Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1",
"O=C(C=Cc1c[nH]c2ccccc12)c1ccccc1",
"Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c1",
"COc1ccc(-n2c(SCc3ccccn3)nc3c(c2=O)SCC3)cc1OC",
"N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1",
... | [
"309745ef2597a0a62240cd0dd469e9e68b3563c2240f32ca4bf3340242c1cfd1",
"ee3dce812ab041a74e6175bd9d4a9d64016a29f2fde95058767dbe9f933c396f",
"eeb8111199eb3865f8e497b66f3684772d9289169ef40a3e2933511b3f961570",
"974e5319bb888ed0ef5772b80d99936c4d7c0b4f14ba1bc6ec113b8a5f06b30f",
"38af2e73f6ffde34ac850d65997b2325511... | 1.316667 |
chembl:1301460 | Cc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1C | 7921656e978c578873e742b563ad0217a5827d5db0ba97c5974bc63d79700163 | [
"Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1",
"Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1",
"O=C(C=Cc1c[nH]c2ccccc12)c1ccccc1",
"Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)c1",
"COc1ccc(-n2c(SCc3ccccn3)nc3c(c2=O)SCC3)cc1OC",
"N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1",
... | [
"309745ef2597a0a62240cd0dd469e9e68b3563c2240f32ca4bf3340242c1cfd1",
"ee3dce812ab041a74e6175bd9d4a9d64016a29f2fde95058767dbe9f933c396f",
"eeb8111199eb3865f8e497b66f3684772d9289169ef40a3e2933511b3f961570",
"974e5319bb888ed0ef5772b80d99936c4d7c0b4f14ba1bc6ec113b8a5f06b30f",
"38af2e73f6ffde34ac850d65997b2325511... | 1.316667 |
chembl:1301460 | Cc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1C | 7921656e978c578873e742b563ad0217a5827d5db0ba97c5974bc63d79700163 | [
"COc1cc(C2c3c(C)nn(-c4cccc(C)c4)c3N=C3CCCC(=O)C32)cc(OC)c1O",
"O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)F)cc1",
"Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccco2)[C@@H](OC(=O)NCc2ccco2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1",
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)... | [
"178bbe6caca92cf485292d438e3e8cdf8a1754f86cdcf39c6342d5c407f3a4ad",
"36a57d98297d7aed05ae7f2454c4d667f768a01a66b35925ccaff4a0450d1d8a",
"f415ae024aa6423382d219e4a3fb015212c9867b4e6601ad19c47cf01d4680d5",
"babcd0bb1723472c2bbed254330c199459c05910847900dd9751dead07f08c2d",
"e54b53136ae23722adfbb1029f082d34b6f... | 1.316667 |
chembl:1301460 | CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(Cl)cc1 | 63cbcbbd59fea78b0fa4e679398acfb7fe36ded91159d5bc18f0b36bddf99414 | [
"COc1cc(C2c3c(C)nn(-c4cccc(C)c4)c3N=C3CCCC(=O)C32)cc(OC)c1O",
"O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)F)cc1",
"Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccco2)[C@@H](OC(=O)NCc2ccco2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1",
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)... | [
"178bbe6caca92cf485292d438e3e8cdf8a1754f86cdcf39c6342d5c407f3a4ad",
"36a57d98297d7aed05ae7f2454c4d667f768a01a66b35925ccaff4a0450d1d8a",
"f415ae024aa6423382d219e4a3fb015212c9867b4e6601ad19c47cf01d4680d5",
"babcd0bb1723472c2bbed254330c199459c05910847900dd9751dead07f08c2d",
"e54b53136ae23722adfbb1029f082d34b6f... | 1.316667 |
chembl:1301460 | CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1OCc1ccc(Cl)cc1 | 63cbcbbd59fea78b0fa4e679398acfb7fe36ded91159d5bc18f0b36bddf99414 | [
"COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC",
"CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n2)cc1",
"O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cc(F)cc2F)cc1NN1CCCCC1",
"COc1ccccc1NN=C1COC(C)(C)CC1=O",
"Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1",
"C/C(=... | [
"31a14cba6cf83506e7988c495a8fc9c41cc0f90605e4e4b4fda769b6b8de5658",
"639f01a300dae101714ad49412c3c2a46e38059b20ef21345b27fd620bbfa426",
"2515fb081c6bf4ec96778a57dcb37ed63af335a00dae605d19390e641c9fd742",
"f43a80b762833435d9d7a3173db06a3b0a8df30689cf2739a934e41b34a7622b",
"27d7d7bb4b314e0a70ecf9e8852f8e56a01... | 1.316667 |
chembl:1301460 | O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O | 0e1e4cdaa2a6760786d4a3874dc3a51f88d2020ee352b22e88f216c713993645 | [
"COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC",
"CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n2)cc1",
"O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccccc1",
"O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cc(F)cc2F)cc1NN1CCCCC1",
"COc1ccccc1NN=C1COC(C)(C)CC1=O",
"Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1",
"C/C(=... | [
"31a14cba6cf83506e7988c495a8fc9c41cc0f90605e4e4b4fda769b6b8de5658",
"639f01a300dae101714ad49412c3c2a46e38059b20ef21345b27fd620bbfa426",
"2515fb081c6bf4ec96778a57dcb37ed63af335a00dae605d19390e641c9fd742",
"f43a80b762833435d9d7a3173db06a3b0a8df30689cf2739a934e41b34a7622b",
"27d7d7bb4b314e0a70ecf9e8852f8e56a01... | 1.315 |
chembl:1301460 | O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O | 0e1e4cdaa2a6760786d4a3874dc3a51f88d2020ee352b22e88f216c713993645 | [
"N#CC1(NC(=O)Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)CCCCC1",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCC=C12",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1",
"Cc1ccc(S(=O)(=O)C(NC(=O)c2ccccc2)=C(Cl)Cl)cc1",
"CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1",
"CC(=O)c1c(C)[nH]c(C(=O)OCc... | [
"1eddcc29f7abc61fb376297605eb2e37dfb919a80823092ec44b30db4b3195c1",
"23b456e3d16db0c5eaca444125cadb79f8d206f6603d177300a7dad5388cd734",
"390bc286e745b4e38ff0bbc4970b42b55032ea6a9bcca3d0c32d981d76c0d802",
"aa3ed6828c2008152ef5abb2da91380d59a14c014f4bb04056bee763ff6078bd",
"d2fa4523bb1e8d58cfe14491fc8a5802a2d... | 1.315 |
chembl:1301460 | CC(=O)N=C1C(=O)c2ccccc2C(=O)C1Nc1ccc(N(C)C)cc1 | 97060ffd828c4496cc7099590189022ae3d735ce6b55c9c25d972aaf8a4d5d56 | [
"N#CC1(NC(=O)Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)CCCCC1",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCC=C12",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1",
"Cc1ccc(S(=O)(=O)C(NC(=O)c2ccccc2)=C(Cl)Cl)cc1",
"CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1",
"CC(=O)c1c(C)[nH]c(C(=O)OCc... | [
"1eddcc29f7abc61fb376297605eb2e37dfb919a80823092ec44b30db4b3195c1",
"23b456e3d16db0c5eaca444125cadb79f8d206f6603d177300a7dad5388cd734",
"390bc286e745b4e38ff0bbc4970b42b55032ea6a9bcca3d0c32d981d76c0d802",
"aa3ed6828c2008152ef5abb2da91380d59a14c014f4bb04056bee763ff6078bd",
"d2fa4523bb1e8d58cfe14491fc8a5802a2d... | 1.315 |
chembl:1301460 | CC(=O)N=C1C(=O)c2ccccc2C(=O)C1Nc1ccc(N(C)C)cc1 | 97060ffd828c4496cc7099590189022ae3d735ce6b55c9c25d972aaf8a4d5d56 | [
"Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1",
"Oc1ccccc1C1CCCCC1c1ccccc1",
"O=C(NCc1ccccc1)c1csc2c1CCCCC2",
"Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])s3)c2cc1C",
"O=CNc1cc(-c2cccc(O)c2)cn2c(-c3ccc(F)cc3)cnc12",
"CSc1nc(=S)cc(C)[nH]1",
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C"
] | [
"8c969f28133e30555f177b549d4f6459e5e99c54498a043259fe3eacb93f897d",
"79c6f12ac5ae6da3610c1186e5e90642fff4b8624d1f8bcff91c10b2ef3d7a4c",
"1fcce65d99845dc726d366f5378fac336e16121c001b426aff949955c1a42c44",
"d66a57e72515aac6a0207dd6894bd13a364c24fd9ee42cec6644e5101f665392",
"0a61a51fb2230d5f2c03b2c6af49d0483b1... | 1.315 |
chembl:1301460 | CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C | 151e69d687de9543d43d0aaccb07499dfee14b981be8b357d221488bf1c9e699 | [
"Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1",
"Oc1ccccc1C1CCCCC1c1ccccc1",
"O=C(NCc1ccccc1)c1csc2c1CCCCC2",
"Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])s3)c2cc1C",
"O=CNc1cc(-c2cccc(O)c2)cn2c(-c3ccc(F)cc3)cnc12",
"CSc1nc(=S)cc(C)[nH]1",
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C"
] | [
"8c969f28133e30555f177b549d4f6459e5e99c54498a043259fe3eacb93f897d",
"79c6f12ac5ae6da3610c1186e5e90642fff4b8624d1f8bcff91c10b2ef3d7a4c",
"1fcce65d99845dc726d366f5378fac336e16121c001b426aff949955c1a42c44",
"d66a57e72515aac6a0207dd6894bd13a364c24fd9ee42cec6644e5101f665392",
"0a61a51fb2230d5f2c03b2c6af49d0483b1... | 1.304998 |
chembl:1301460 | CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C | 151e69d687de9543d43d0aaccb07499dfee14b981be8b357d221488bf1c9e699 | [
"O=C(NCCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1",
"CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl",
"C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C6",
"CC1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccccc3)ccnc2O1",
"O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccccc1Cl",
"... | [
"9179a36b38d6be896c9c36dc0e39491001b8d59209dccdef1651cb3791d4eee4",
"62d97a766ae18d2e8a0323e89817a3b6200548302429529961d3ed5d111a6207",
"c53e0aee05f6a1578fbb3885bca07956bfe498d9dd5480640b8cc81e2371ce92",
"e03d5d790486bfa9497f5db3afbe629b5e479eb969ee24fa916ac318c48df97a",
"c3bf5a7ff7dae3ce9a17ddf1efb402876cf... | 1.304998 |
chembl:1301460 | COc1ccccc1Nc1nc2ccccc2n1C | d33c7659624093ac01fce57d9a08a0c730792522270b51be84f59ffda407f36f | [
"O=C(NCCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1",
"CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl",
"C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C6",
"CC1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccccc3)ccnc2O1",
"O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccccc1Cl",
"... | [
"9179a36b38d6be896c9c36dc0e39491001b8d59209dccdef1651cb3791d4eee4",
"62d97a766ae18d2e8a0323e89817a3b6200548302429529961d3ed5d111a6207",
"c53e0aee05f6a1578fbb3885bca07956bfe498d9dd5480640b8cc81e2371ce92",
"e03d5d790486bfa9497f5db3afbe629b5e479eb969ee24fa916ac318c48df97a",
"c3bf5a7ff7dae3ce9a17ddf1efb402876cf... | 1.303333 |
chembl:1301460 | COc1ccccc1Nc1nc2ccccc2n1C | d33c7659624093ac01fce57d9a08a0c730792522270b51be84f59ffda407f36f | [
"CCCOc1ccc(NC(=O)c2cc(=O)nc(NNC(C)=CCc3ccc(N(C)C)cc3)s2)cc1",
"COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC",
"Cn1c(C=O)c(C#Cc2ccccc2)c2ccccc21",
"Cc1c(Cc2ccccc2)sc(N=Cc2c(O)ccc3ccccc23)c1C(N)=O",
"CSc1ccc(C2c3cc4c(cc3OC(=N)C2C#N)OCO4)cc1",
"CC(C)c1ccc(C2(C)NC(=O)N(C(C)C(=O)Nc3c... | [
"5b3e411b41437a6dfc68ab7f67744f75400dd6fa5a948f29d258aa866d6a101c",
"33e32af7359d124b60fbeb20e37cf5f5c20b0f8b9d3a58620897ff980e9e7e95",
"6929653dac9e81ae297201c4535f5bc79654a02438caa18a39fdabb4dfc151ed",
"df4a15401f6b8ca4abfa5c415c1892e8761106e49c37e0e861f54fdc3bdc7963",
"f1244f81cef4de9be60a45e9df6f8d5b915... | 1.303333 |
chembl:1301460 | Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1 | 3c6a71a65b0403b8ce0d170600d0860cfd08fc6835ba18c9e253e9e350dabe77 | [
"CCCOc1ccc(NC(=O)c2cc(=O)nc(NNC(C)=CCc3ccc(N(C)C)cc3)s2)cc1",
"COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC",
"Cn1c(C=O)c(C#Cc2ccccc2)c2ccccc21",
"Cc1c(Cc2ccccc2)sc(N=Cc2c(O)ccc3ccccc23)c1C(N)=O",
"CSc1ccc(C2c3cc4c(cc3OC(=N)C2C#N)OCO4)cc1",
"CC(C)c1ccc(C2(C)NC(=O)N(C(C)C(=O)Nc3c... | [
"5b3e411b41437a6dfc68ab7f67744f75400dd6fa5a948f29d258aa866d6a101c",
"33e32af7359d124b60fbeb20e37cf5f5c20b0f8b9d3a58620897ff980e9e7e95",
"6929653dac9e81ae297201c4535f5bc79654a02438caa18a39fdabb4dfc151ed",
"df4a15401f6b8ca4abfa5c415c1892e8761106e49c37e0e861f54fdc3bdc7963",
"f1244f81cef4de9be60a45e9df6f8d5b915... | 1.303333 |
chembl:1301460 | Cc1cccc(Cn2cnc3c(N)c(C)c(C)cc32)c1 | 3c6a71a65b0403b8ce0d170600d0860cfd08fc6835ba18c9e253e9e350dabe77 | [
"CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2",
"Cc1cccc(C2=NN(c3ccccc3)C(C(=O)N3CCOC3=O)[C@@H]2C)c1",
"COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccco3)c3ccccc3n2)c(OC)c1",
"COc1cc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1O",
"Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1",
"NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1",
"CCN(C(=O)COC(=O)... | [
"a81410dc3cbd4dc2e4ff79ebdec6080888b4eb5f6bfd5f4597de9f939de08340",
"1430c20edf4c8f7aad9ca1ab4f0669cefe30766b8800cbe8e0954e589b22505b",
"0702c12490f81d39269f92ede8d202e44bfb3f0962353d81d9df5a357a2cde27",
"c6a531608eb73dc0dc60f1972a722b84935c8ada282cb031bfd12def44180da5",
"6592c208ffa992102679714c4fe6105179a... | 1.303333 |
chembl:1301460 | COC(=O)C1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl | b263c2e3dfdbb5f7bcc67444e8424c1a203c76e0cfe7ec0f86f67981185e76d6 | [
"CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2",
"Cc1cccc(C2=NN(c3ccccc3)C(C(=O)N3CCOC3=O)[C@@H]2C)c1",
"COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccco3)c3ccccc3n2)c(OC)c1",
"COc1cc(C=NNC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c1O",
"Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1",
"NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1",
"CCN(C(=O)COC(=O)... | [
"a81410dc3cbd4dc2e4ff79ebdec6080888b4eb5f6bfd5f4597de9f939de08340",
"1430c20edf4c8f7aad9ca1ab4f0669cefe30766b8800cbe8e0954e589b22505b",
"0702c12490f81d39269f92ede8d202e44bfb3f0962353d81d9df5a357a2cde27",
"c6a531608eb73dc0dc60f1972a722b84935c8ada282cb031bfd12def44180da5",
"6592c208ffa992102679714c4fe6105179a... | 1.303333 |
chembl:1301460 | COC(=O)C1Cc2c([nH]c3ccccc23)C(C)(C)N1C(=O)CCl | b263c2e3dfdbb5f7bcc67444e8424c1a203c76e0cfe7ec0f86f67981185e76d6 | [
"O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O",
"O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1",
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1",
"CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1",
"COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N... | [
"7bc285dce0d39ac87b9507666303d072dd163b9e6b44d24c8869f995ed6df990",
"355243b9187e0609b7d5d3f29f40949d06f73b517a0b08b5d71a54ed796d7a05",
"61dcafd0af3fbb0d6bb75ffb7b2373c55840a90dd70e0eef0b9c58f13af68464",
"8a8abcd6db5cf1038bc576b509e1edcf53335c18afc2e2933c2c6400b8d060d6",
"6bc40175dbcb1d789c1a6da16a7a7a725b0... | 1.303333 |
chembl:1301460 | CO[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O | 060a6fa3f3df13183f63f9de27b2561a06577aee8e5b9e9f886b13c35144a1eb | [
"O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O",
"O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1",
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1",
"CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1",
"COc1cccc(C(=O)CN2CCN(S(=O)(=O)c3cccc([N... | [
"7bc285dce0d39ac87b9507666303d072dd163b9e6b44d24c8869f995ed6df990",
"355243b9187e0609b7d5d3f29f40949d06f73b517a0b08b5d71a54ed796d7a05",
"61dcafd0af3fbb0d6bb75ffb7b2373c55840a90dd70e0eef0b9c58f13af68464",
"8a8abcd6db5cf1038bc576b509e1edcf53335c18afc2e2933c2c6400b8d060d6",
"6bc40175dbcb1d789c1a6da16a7a7a725b0... | 1.303333 |
chembl:1301460 | CO[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O | 060a6fa3f3df13183f63f9de27b2561a06577aee8e5b9e9f886b13c35144a1eb | [
"CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O",
"Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1",
"CCOC(=O)N1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1",
"CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1",
"CCOC(=O)C=Cc1cccc(C)c1O",
"CCCCCN1C(=O)c2cc(OC)ccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12",
"O=C(COc1cccn... | [
"5a4b96195447fc62e26fb683b98275cc1e1d0cd98ac423b152404fc46c384dc9",
"8c96783cbe75f6eb09b29270a9f796896b1211e2cf6881c061d0573ed7b05887",
"af18363bc8503c32e0729706947e76d7c668fa706331bae9c37666523649b8f6",
"940b350b963561c9f613f6da3fc5df52474d6cc6816c7c06921ac866bdb4ab09",
"745d58abf4f4e304f8f1fe53dc84d3f9f22... | 1.303333 |
chembl:1301460 | Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1-c1ccccc1 | 8e373b8d33af8d2f8bcd753fdabe99d5e3e4e0d5be23531b6ff8f7b37b88106f | [
"CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O",
"Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1",
"CCOC(=O)N1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1",
"CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1",
"CCOC(=O)C=Cc1cccc(C)c1O",
"CCCCCN1C(=O)c2cc(OC)ccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12",
"O=C(COc1cccn... | [
"5a4b96195447fc62e26fb683b98275cc1e1d0cd98ac423b152404fc46c384dc9",
"8c96783cbe75f6eb09b29270a9f796896b1211e2cf6881c061d0573ed7b05887",
"af18363bc8503c32e0729706947e76d7c668fa706331bae9c37666523649b8f6",
"940b350b963561c9f613f6da3fc5df52474d6cc6816c7c06921ac866bdb4ab09",
"745d58abf4f4e304f8f1fe53dc84d3f9f22... | 1.301669 |
chembl:1301460 | Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1-c1ccccc1 | 8e373b8d33af8d2f8bcd753fdabe99d5e3e4e0d5be23531b6ff8f7b37b88106f | [
"COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1",
"COc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1",
"COc1ccc(Nc2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)cc1",
"Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1",
"COc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1",
"COc1ccc(NC(=O)C2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cn1",
"N#CC(=Cc... | [
"5470451f14e3b225e6201821b2daa85841f5651f570fa7b925d1bffa1de063bf",
"b7c6a7cf9db83d36bcecf2b0d98f45a3918905a87715a84c00f5fe4372370f7e",
"84f6a39b26b7dbf0ba2a763dd8aba3fe4eea43cd159d8578a0ea6e3a0d304115",
"808e1ad86bf40c8f171d075b5adac1f5c8310227783066f365d8603dcb64b053",
"b5e132b81a3d1bf62b69e68d065ef4b3277... | 1.301669 |
chembl:1301460 | Cc1cccc(Nc2nc(N)nc(N)c2N=O)c1 | dbe1dd69642aa3edd3d942abe5151effda995ad4abac6fa6f9316152fca4385f | [
"COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2N)cc1",
"COc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1",
"COc1ccc(Nc2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)cc1",
"Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1",
"COc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1",
"COc1ccc(NC(=O)C2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cn1",
"N#CC(=Cc... | [
"5470451f14e3b225e6201821b2daa85841f5651f570fa7b925d1bffa1de063bf",
"b7c6a7cf9db83d36bcecf2b0d98f45a3918905a87715a84c00f5fe4372370f7e",
"84f6a39b26b7dbf0ba2a763dd8aba3fe4eea43cd159d8578a0ea6e3a0d304115",
"808e1ad86bf40c8f171d075b5adac1f5c8310227783066f365d8603dcb64b053",
"b5e132b81a3d1bf62b69e68d065ef4b3277... | 1.301669 |
chembl:1301460 | Cc1cccc(Nc2nc(N)nc(N)c2N=O)c1 | dbe1dd69642aa3edd3d942abe5151effda995ad4abac6fa6f9316152fca4385f | [
"CC(C)NC(=O)C1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1",
"CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1",
"COc1ccc(CN2CCCC(C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1",
"CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1",
"O=C(CNS(=O)(=O)c1ccc(Br)s1)NCC1COc2ccccc2O1",
"CC(C)(C)c1cc... | [
"fd612ee4d92124752e230f868a94cb1a5dda1323b9e8f91a57a9d025ed95fe9c",
"5d0c8a175376dc4f38a43f01bf0b91a8de1aed7d14b2ce616fe05dae5ad28116",
"7a0e508f9b38fcaf5c968c9e2e18cfa1b233d019cd3c1f06ebf1ecf8ad7bb223",
"0d153188485f52cc835c0ab08668cbfadb731f3a5d254ccd3a6efbe3555109a4",
"f1ff4258fa8e03791f12c68aa874a0ae9dd... | 1.301669 |
chembl:1301460 | CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1 | c880fcb77c0560358169bc51846a6c8e0cc21483deb73d43027525697f574716 | [
"CC(C)NC(=O)C1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1",
"CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1",
"COc1ccc(CN2CCCC(C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1",
"CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1",
"O=C(CNS(=O)(=O)c1ccc(Br)s1)NCC1COc2ccccc2O1",
"CC(C)(C)c1cc... | [
"fd612ee4d92124752e230f868a94cb1a5dda1323b9e8f91a57a9d025ed95fe9c",
"5d0c8a175376dc4f38a43f01bf0b91a8de1aed7d14b2ce616fe05dae5ad28116",
"7a0e508f9b38fcaf5c968c9e2e18cfa1b233d019cd3c1f06ebf1ecf8ad7bb223",
"0d153188485f52cc835c0ab08668cbfadb731f3a5d254ccd3a6efbe3555109a4",
"f1ff4258fa8e03791f12c68aa874a0ae9dd... | 1.301669 |
chembl:1301460 | CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1 | c880fcb77c0560358169bc51846a6c8e0cc21483deb73d43027525697f574716 | [
"C=CCOC(=O)C1C(C)=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1",
"CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1",
"COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1",
"COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4ccc(F)cc4)nc3c2)cc1",
"O=C(CCl)Nc1cccc(-c2cnc3ccccc3... | [
"7f356c09fc903286c3c0cb88947c040d6e2edd600a9c2995ed0f13d304d013b9",
"7468160b3103f8f558aab6eaca2c4acb5dd101dc886cf31ccc4c41841be8b64e",
"8fec884cdb9301f79dd490a8bb0280c02394e29717211f7b4388d029e6295c7a",
"67f17b400eb2e02fd307f957d438a00ae4f5a79e4045dad0bd502fe6248224b3",
"c6528b511c34c86bb0464f12500d7967627... | 1.301669 |
chembl:1301460 | C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1 | 62dcc513160ccc6e0a98436b2fac51c1f3db95a874d68df6c17baae012985603 | [
"C=CCOC(=O)C1C(C)=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1",
"CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1",
"COc1cccc(/C=C/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1",
"COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4ccc(F)cc4)nc3c2)cc1",
"O=C(CCl)Nc1cccc(-c2cnc3ccccc3... | [
"7f356c09fc903286c3c0cb88947c040d6e2edd600a9c2995ed0f13d304d013b9",
"7468160b3103f8f558aab6eaca2c4acb5dd101dc886cf31ccc4c41841be8b64e",
"8fec884cdb9301f79dd490a8bb0280c02394e29717211f7b4388d029e6295c7a",
"67f17b400eb2e02fd307f957d438a00ae4f5a79e4045dad0bd502fe6248224b3",
"c6528b511c34c86bb0464f12500d7967627... | 1.301669 |
chembl:1301460 | C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(OC)cc2)c1 | 62dcc513160ccc6e0a98436b2fac51c1f3db95a874d68df6c17baae012985603 | [
"CCCS(=O)(=O)NC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1",
"Cc1cc(C)cc(Nc2ncnc3[nH]cnc23)c1",
"Cc1cc(N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1",
"O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2(c3ccccc3)CC2)C1=O",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccc(F)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(N... | [
"df99e7a434ca15d79b91c5e9401840fefb9f985cb21458989117b89d2bdd9f65",
"fbceb19b8925522fd719919b9d7f96ee92e62cfe843b802029cddd81cd0dee17",
"26cd39e2023c4bac565f7af4e15a7f136ee78c0a1fab9059d3726ddf088fb754",
"1348a3d39ff3ce06db016366fc90590369cad31dc34b8fc8ae254f7167b5931d",
"c4a71b300a7d28539fd08b0d8a3823baf9d... | 1.301669 |
chembl:1301460 | COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | 85b4a41f1d0e25ae73c4564b7cea9f79e5f23b0f9257f0a5807955e3ad27c3b1 | [
"CCCS(=O)(=O)NC(=O)C1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1",
"Cc1cc(C)cc(Nc2ncnc3[nH]cnc23)c1",
"Cc1cc(N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1",
"O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2(c3ccccc3)CC2)C1=O",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)Cc1cccc(F)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ccc(N... | [
"df99e7a434ca15d79b91c5e9401840fefb9f985cb21458989117b89d2bdd9f65",
"fbceb19b8925522fd719919b9d7f96ee92e62cfe843b802029cddd81cd0dee17",
"26cd39e2023c4bac565f7af4e15a7f136ee78c0a1fab9059d3726ddf088fb754",
"1348a3d39ff3ce06db016366fc90590369cad31dc34b8fc8ae254f7167b5931d",
"c4a71b300a7d28539fd08b0d8a3823baf9d... | 1.301669 |
chembl:1301460 | COC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | 85b4a41f1d0e25ae73c4564b7cea9f79e5f23b0f9257f0a5807955e3ad27c3b1 | [
"CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C",
"Cc1ccnc(NC(=O)CCCc2c[nH]c3ccccc23)c1",
"CCOc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)nc4ccccc43)nn12",
"CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1",
"CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl",
"CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc... | [
"7922e0736af7b3eae8c3b05638dbe7a376a7c23a609728c0e780f4e1f6858191",
"828b17b3acbe38f26e3c3f996495cbe0c912aa7fe71d49ba02a142bcb0481fc2",
"361826e2cfda8ee05849fad5d52ff8ad01c3828596bdfcc268cd58e69871afd5",
"182b1e6fd15f71b06f07d41197aad1c1003d2db8519e7ac9325d6263a0aad773",
"d6d16e554554ae381b7a63a0e5b11b42978... | 1.301669 |
chembl:1301460 | Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C | 9c60c245c0ed3d9c21c2621343f21f7d87dcc9f3172009921ff9a851c00156b7 | [
"CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C",
"Cc1ccnc(NC(=O)CCCc2c[nH]c3ccccc23)c1",
"CCOc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(CCn3c(C)nc4ccccc43)nn12",
"CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1",
"CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl",
"CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc... | [
"7922e0736af7b3eae8c3b05638dbe7a376a7c23a609728c0e780f4e1f6858191",
"828b17b3acbe38f26e3c3f996495cbe0c912aa7fe71d49ba02a142bcb0481fc2",
"361826e2cfda8ee05849fad5d52ff8ad01c3828596bdfcc268cd58e69871afd5",
"182b1e6fd15f71b06f07d41197aad1c1003d2db8519e7ac9325d6263a0aad773",
"d6d16e554554ae381b7a63a0e5b11b42978... | 1.301669 |
chembl:1301460 | Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C | 9c60c245c0ed3d9c21c2621343f21f7d87dcc9f3172009921ff9a851c00156b7 | [
"COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1",
"CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3",
"Cc1c(C(=O)NC2CCN(Cc3ccccc3)C2)oc2c(Cl)cccc12",
"COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1",
"Cc1cccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C",
"C/C(=N\\NC(=O)CNc1cccc(C(F)... | [
"24c00fe16cd8fd6abe081af502523201542d45eccb30573b4cdd3401b1bacaa8",
"c2ab16fd0d9263d0d443eea2ba3ab62f149d42d39b5d063c19ce5bb7db108de8",
"529d4c02c3721b6e8943d13584a520af77138e545d83b1aafb2f87058edcd83b",
"70aa896852721e22d9f81b5deb031fe778b7deeb8b528c0ff2f59367ac5f3c0c",
"5063578f02cb37a9348ae584717eb70ada3... | 1.301669 |
chembl:1301460 | Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12 | 37e3393764d03a1812fffad336086e10d5899efb22b30a541573b220736dffe4 | [
"COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1",
"CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3",
"Cc1c(C(=O)NC2CCN(Cc3ccccc3)C2)oc2c(Cl)cccc12",
"COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1",
"Cc1cccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C",
"C/C(=N\\NC(=O)CNc1cccc(C(F)... | [
"24c00fe16cd8fd6abe081af502523201542d45eccb30573b4cdd3401b1bacaa8",
"c2ab16fd0d9263d0d443eea2ba3ab62f149d42d39b5d063c19ce5bb7db108de8",
"529d4c02c3721b6e8943d13584a520af77138e545d83b1aafb2f87058edcd83b",
"70aa896852721e22d9f81b5deb031fe778b7deeb8b528c0ff2f59367ac5f3c0c",
"5063578f02cb37a9348ae584717eb70ada3... | 1.301669 |
chembl:1301460 | Cc1c(C(=O)Nc2ccc(F)c(F)c2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12 | 37e3393764d03a1812fffad336086e10d5899efb22b30a541573b220736dffe4 | [
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(C)n(C)c1C",
"CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1",
"Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(C(F)(F)F)c1",
"COc1cccc(Oc2c[nH]n... | [
"91f406e1243ebd42c2caa00cad2ae2621c467a36832c33e2ba2f70e92452bad5",
"26d755a3ef7008f07756adc640d4527bfdbaa30b270aef8df8ba15b224bf922e",
"98f62161f8f8d595ff877303815d5656ce7fa646999901777bfe6c98dae61c11",
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"4d7a6ba2a6f4815c2efe2f875af6c9d0863... | 1.301669 |
chembl:1301460 | COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc(Cl)c2C)c1 | 834461577a6ed6a207312dcbc6946b380972f06674a38b76516c8cd81b8eedbb | [
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(C)n(C)c1C",
"CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1",
"Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1",
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(C(F)(F)F)c1",
"COc1cccc(Oc2c[nH]n... | [
"91f406e1243ebd42c2caa00cad2ae2621c467a36832c33e2ba2f70e92452bad5",
"26d755a3ef7008f07756adc640d4527bfdbaa30b270aef8df8ba15b224bf922e",
"98f62161f8f8d595ff877303815d5656ce7fa646999901777bfe6c98dae61c11",
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"4d7a6ba2a6f4815c2efe2f875af6c9d0863... | 1.301669 |
chembl:1301460 | COc1cccc(C(=O)NNC(=O)C(=O)Nc2cccc(Cl)c2C)c1 | 834461577a6ed6a207312dcbc6946b380972f06674a38b76516c8cd81b8eedbb | [
"CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1",
"COCCCNC(=O)CC1CC(C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)c(C)c1",
"COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1",
"CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)Nc2cccc... | [
"004d9047a5594dccfbedeb8a819ac9855f580e63d1f28f283402e932b736d3fc",
"64c8f065649a5f458730d779d1cc723109ebac2ba3c980bcaf7f3cb9d7315cb0",
"efbf2a0765f356e56e5872d9fec2c906a04f350d10674d5a25cf709c33086dd6",
"229428e6391288c2e4950646a0d90fb79b2c615151852f0d2f33acf7571f44a5",
"37dd2fc011875c5f5114f4f8a5228f39d0e... | 1.301669 |
chembl:1301460 | Cc1cc(C)[nH]c(=NC(=N)Nc2ccc(OCc3ccccc3)cc2)n1 | 94214807f6702bc44e3772b6bf3f1d1c356b0fe222ca8d136666a4c1ea57445a | [
"CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1",
"COCCCNC(=O)CC1CC(C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O",
"O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21",
"COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)c(C)c1",
"COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1",
"CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)Nc2cccc... | [
"004d9047a5594dccfbedeb8a819ac9855f580e63d1f28f283402e932b736d3fc",
"64c8f065649a5f458730d779d1cc723109ebac2ba3c980bcaf7f3cb9d7315cb0",
"efbf2a0765f356e56e5872d9fec2c906a04f350d10674d5a25cf709c33086dd6",
"229428e6391288c2e4950646a0d90fb79b2c615151852f0d2f33acf7571f44a5",
"37dd2fc011875c5f5114f4f8a5228f39d0e... | 1.301669 |
chembl:1301460 | Cc1cc(C)[nH]c(=NC(=N)Nc2ccc(OCc3ccccc3)cc2)n1 | 94214807f6702bc44e3772b6bf3f1d1c356b0fe222ca8d136666a4c1ea57445a | [
"COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1",
"COC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCN(c2ccccc2)CC1",
"CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)cc1)C2=O",
"O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1",
"CCN(CC)c1ccc(-n2c(O)csc2=S)cc1",
"Cc1ccc(CS(=O)(=O)Cc2... | [
"c6b74171ca3e8012425ff8dd6ada529cd884c069e794c05ba2ec9ba98822eb24",
"99458798ee667e2881bc98da0d9d4c9e79842f0b9d1731dc1a6f322774c92894",
"14801b4de9844ca790f20bfa476026193af2badcfe7c2d269b26804f3a75ee97",
"80c9cb885336e8d1844f088a16b0c4b318cd2d63774c309341c5609ddb94a8dd",
"c01693148e4758ab7c017aa47d560b24e25... | 1.301669 |
chembl:1301460 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | d709b6155b808e6ada558d3bb1fc746c123d86531b1bc2a204f39e642a8b1565 | [
"COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1",
"COC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCN(c2ccccc2)CC1",
"CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC)cc1)C2=O",
"O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1",
"CCN(CC)c1ccc(-n2c(O)csc2=S)cc1",
"Cc1ccc(CS(=O)(=O)Cc2... | [
"c6b74171ca3e8012425ff8dd6ada529cd884c069e794c05ba2ec9ba98822eb24",
"99458798ee667e2881bc98da0d9d4c9e79842f0b9d1731dc1a6f322774c92894",
"14801b4de9844ca790f20bfa476026193af2badcfe7c2d269b26804f3a75ee97",
"80c9cb885336e8d1844f088a16b0c4b318cd2d63774c309341c5609ddb94a8dd",
"c01693148e4758ab7c017aa47d560b24e25... | 1.301669 |
chembl:1301460 | COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 | d709b6155b808e6ada558d3bb1fc746c123d86531b1bc2a204f39e642a8b1565 | [
"COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br",
"CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1",
"O=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1",
"NS(=O)(=O)c1ccc(NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2",
"Cc1ccc(NC2CNC(=O)NC2=O)cc1C",
"COc1ccc(CNC(=O)CC2... | [
"8b6863743759c6a3d876c7288b6b27c8b12fc9f035563f04bb898751fb8b092b",
"2fd29df98003dc07bdf6a5b282d49e9393808ac23b3befb2baf5ea527681c5ef",
"91954c71a0dd1b1c4c2a9f9c3f9807896db519b18a4952aee59f1b5ddb3bcc26",
"4e216e5d6af8508e37952a9cbd03f4facb5ac343694229b8a3300553f763810c",
"1dfd20d50341ca51da62fd67463279ec355... | 1.301669 |
chembl:1301460 | Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1 | 88cab3087218c3af50ec578c9925aa9d630f547c7fb6e2d346de353f9385b537 | [
"COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br",
"CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1",
"O=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1",
"NS(=O)(=O)c1ccc(NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2",
"Cc1ccc(NC2CNC(=O)NC2=O)cc1C",
"COc1ccc(CNC(=O)CC2... | [
"8b6863743759c6a3d876c7288b6b27c8b12fc9f035563f04bb898751fb8b092b",
"2fd29df98003dc07bdf6a5b282d49e9393808ac23b3befb2baf5ea527681c5ef",
"91954c71a0dd1b1c4c2a9f9c3f9807896db519b18a4952aee59f1b5ddb3bcc26",
"4e216e5d6af8508e37952a9cbd03f4facb5ac343694229b8a3300553f763810c",
"1dfd20d50341ca51da62fd67463279ec355... | 1.301669 |
chembl:1301460 | Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1 | 88cab3087218c3af50ec578c9925aa9d630f547c7fb6e2d346de353f9385b537 | [
"COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C",
"Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl",
"COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1",
"O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1",
"Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1... | [
"fe25ada77461c1cb2f085602aa71603bf84c0c1e7c7b04dbcbfe5134398623e8",
"5e0342e87f0c23670b546da97ca6c378d1c539cc9e834054c79f80e8d4aa7ee6",
"a0c5b23ddbe86a3b9f5d72e41a1b10e5e1b1b65d1cda425e90e24631f0e4d6e0",
"dc6dea75e8c643a7f389056bbf9eb799772ffc62d2d943e1a7cc4058e664adf2",
"3e4a523c13143ca773f5e292db13d0e1b91... | 1.301669 |
chembl:1301460 | CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 | 18b988391f66c3dd26388ab7d6bb0fcfef595a838964014af7fc296e9b8f1282 | [
"COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C",
"Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl",
"COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1",
"O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1",
"Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1... | [
"fe25ada77461c1cb2f085602aa71603bf84c0c1e7c7b04dbcbfe5134398623e8",
"5e0342e87f0c23670b546da97ca6c378d1c539cc9e834054c79f80e8d4aa7ee6",
"a0c5b23ddbe86a3b9f5d72e41a1b10e5e1b1b65d1cda425e90e24631f0e4d6e0",
"dc6dea75e8c643a7f389056bbf9eb799772ffc62d2d943e1a7cc4058e664adf2",
"3e4a523c13143ca773f5e292db13d0e1b91... | 1.301669 |
chembl:1301460 | CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 | 18b988391f66c3dd26388ab7d6bb0fcfef595a838964014af7fc296e9b8f1282 | [
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1",
"Cc1cccc(-n2c(C)c(C)c3c(N)ncnc32)c1",
"COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23CC(C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1",
"O=C(CC1CC(C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1",
"Cc1nn(-c2ccccc... | [
"2a8266976517b54481dd9980b4a38fe02382358eb36fa5a41db27e94c28a252c",
"878541cf783657a248483f183f056f221ba7989e008e7973f332ff183bb32677",
"2797300d567dfbacaeddd054132a00df8d332c09b5c73d72ee02aeb4e2de5ba6",
"dc0c311c29196c21d59a2ed4c860c44d02876a976bc3aa3f22d2bdfcfbefd390",
"be091aa0d819b87cc94b8edb48a96a59cf0... | 1.301669 |
chembl:1301460 | CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | ffdb27074321959060f2934306abd52d0f125fcb7d68e6497b176c45c130afa7 | [
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1",
"Cc1cccc(-n2c(C)c(C)c3c(N)ncnc32)c1",
"COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23CC(C(=O)OC)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3=N1",
"O=C(CC1CC(C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1",
"Cc1nn(-c2ccccc... | [
"2a8266976517b54481dd9980b4a38fe02382358eb36fa5a41db27e94c28a252c",
"878541cf783657a248483f183f056f221ba7989e008e7973f332ff183bb32677",
"2797300d567dfbacaeddd054132a00df8d332c09b5c73d72ee02aeb4e2de5ba6",
"dc0c311c29196c21d59a2ed4c860c44d02876a976bc3aa3f22d2bdfcfbefd390",
"be091aa0d819b87cc94b8edb48a96a59cf0... | 1.301669 |
chembl:1301460 | CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | ffdb27074321959060f2934306abd52d0f125fcb7d68e6497b176c45c130afa7 | [
"CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1",
"O=c1cc(CCl)[nH]c(Cc2c(Cl)cccc2Cl)n1",
"O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2nsnc12",
"CN1C(=C=Cc2cc(I)c(O)c(I)c2)C(C)(C)c2ccccc21",
"CC1(C)C=C2C(C(=O)C1)C(c1ccc(Cl)cc1)C(C#N)=C1N=C(N)c3ccccc3N21",
"COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5n... | [
"7834bd0356c21e9bef2b802edef64d1a80c9a32b2be55d4c9455c3196d54b8ef",
"96bbfff55dfc29eddedff05f05951dee008a450c8df2bf36e35f1e08df9e2f0d",
"c1e86d265392cb54a3089b9b34f89d6dd1cec98a4a5ba1bd47c84073be68e9ff",
"b3c41aa54db6c87d46ddfaf60cfd694578d1eec38f3215983492c52880abd5ff",
"022d82d8938e7bec82b65ab6f8f27a42f8b... | 1.301669 |
chembl:1301460 | C=CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@@H](O)CO | 8e8f3f8caab6e5493a692d5e1635e86adc89a68558c2cf5cd17621b1363aa21b | [
"CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1",
"O=c1cc(CCl)[nH]c(Cc2c(Cl)cccc2Cl)n1",
"O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2nsnc12",
"CN1C(=C=Cc2cc(I)c(O)c(I)c2)C(C)(C)c2ccccc21",
"CC1(C)C=C2C(C(=O)C1)C(c1ccc(Cl)cc1)C(C#N)=C1N=C(N)c3ccccc3N21",
"COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5n... | [
"7834bd0356c21e9bef2b802edef64d1a80c9a32b2be55d4c9455c3196d54b8ef",
"96bbfff55dfc29eddedff05f05951dee008a450c8df2bf36e35f1e08df9e2f0d",
"c1e86d265392cb54a3089b9b34f89d6dd1cec98a4a5ba1bd47c84073be68e9ff",
"b3c41aa54db6c87d46ddfaf60cfd694578d1eec38f3215983492c52880abd5ff",
"022d82d8938e7bec82b65ab6f8f27a42f8b... | 1.301669 |
chembl:1301460 | C=CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)C[C@@H](O)CO | 8e8f3f8caab6e5493a692d5e1635e86adc89a68558c2cf5cd17621b1363aa21b | [
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1",
"Brc1ccccc1OCCCN1CCCCCC1",
"Cc1cc(Cl)ccc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1",
"Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1",
"COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C",
"OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCCC... | [
"687d1bbf0744e1e49a5cdf8990fe90b2b73275a59c228466d3ea61b449ade5f0",
"0b6f725e7fae06816d4256edcc8c57329c4ea474085ff91cbf1bca9a1a3fb223",
"8f618a3c3af055a093be721ee38e398af241d5e7caebad52a65825c5ba41855c",
"c1def8dd57fae71308ea12f1c3e65babfb08e33ce8908e828c70148b56d9dedf",
"6f3c465cdff449cf6feb6c243154650096b... | 1.301669 |
chembl:1301460 | CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | 02edf0f94819196cd7bb7c954e7a4aacac80a713031ff95648b3680e7349c6b3 | [
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1",
"Brc1ccccc1OCCCN1CCCCCC1",
"Cc1cc(Cl)ccc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1",
"Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1",
"COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C",
"OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCCC... | [
"687d1bbf0744e1e49a5cdf8990fe90b2b73275a59c228466d3ea61b449ade5f0",
"0b6f725e7fae06816d4256edcc8c57329c4ea474085ff91cbf1bca9a1a3fb223",
"8f618a3c3af055a093be721ee38e398af241d5e7caebad52a65825c5ba41855c",
"c1def8dd57fae71308ea12f1c3e65babfb08e33ce8908e828c70148b56d9dedf",
"6f3c465cdff449cf6feb6c243154650096b... | 1.301669 |
chembl:1301460 | CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | 02edf0f94819196cd7bb7c954e7a4aacac80a713031ff95648b3680e7349c6b3 | [
"COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1",
"CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C",
"O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(F)c(Cl)c1",
"CC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1",
"CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1",
"CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1",
"O=C(COc1ccccc1)NCc1cc... | [
"51bae93ab7861b659938f03da04bab1ed11abd8c0e88f10428a56ee8c494ec98",
"dbd413dae655941cde9b66f5c1f5bf1f29b2316ce780eb6e951ce233b7eb2ff8",
"ea9ab8a2533b662761011e9598fa41e064ec48ef361585a34d880efbde30aaba",
"ca748bd84ccf187b0d144149fc05c522d063e7003267c2d2d2d82ac024cfb9fa",
"9d9ad09e64d9cf106e3e628f9853afd2929... | 1.301669 |
chembl:1301460 | Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1 | be31143d88463086042dbee27f33a8f3c3b44e812c8df1bbd533ae9e1ddb754b | [
"COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1",
"CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C",
"O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(F)c(Cl)c1",
"CC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1",
"CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1",
"CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1",
"O=C(COc1ccccc1)NCc1cc... | [
"51bae93ab7861b659938f03da04bab1ed11abd8c0e88f10428a56ee8c494ec98",
"dbd413dae655941cde9b66f5c1f5bf1f29b2316ce780eb6e951ce233b7eb2ff8",
"ea9ab8a2533b662761011e9598fa41e064ec48ef361585a34d880efbde30aaba",
"ca748bd84ccf187b0d144149fc05c522d063e7003267c2d2d2d82ac024cfb9fa",
"9d9ad09e64d9cf106e3e628f9853afd2929... | 1.301669 |
chembl:1301460 | Cc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1 | be31143d88463086042dbee27f33a8f3c3b44e812c8df1bbd533ae9e1ddb754b | [
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(OC(=O)c4cccs4)cc3)nc2c1",
"Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1",
"Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1",
"COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O",
"Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1",
... | [
"54eb1f9bb72d5587a79572066c2fbeb5de170774947bcada05bd7fa9698c0f45",
"5912f8a41021f5db4e6b1e835087791c083279973eb37966d25311832308ebba",
"6c59cbe8eaefaf4be4e4ae830b7b86fd1b96b508d8380d14cbc202ad67f83354",
"e4e3dab199f1d737787d182ddc737c279b6c4a5b899709ea687821ffde9099e5",
"2ee1adc7d34bae8a84a308ca442800bf00a... | 1.301669 |
chembl:1301460 | O=C(Nc1cccc(Cl)c1)c1cnc2sc(N3CCCC3)nn2c1=O | 347dec02e49a90892ad385d7969d7d6322daf94a6a78d5ff5ea61a06bf7a6cd7 | [
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(OC(=O)c4cccs4)cc3)nc2c1",
"Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1",
"Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)o1",
"COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CN1C(=O)c2ccccc2C1=O",
"Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1",
... | [
"54eb1f9bb72d5587a79572066c2fbeb5de170774947bcada05bd7fa9698c0f45",
"5912f8a41021f5db4e6b1e835087791c083279973eb37966d25311832308ebba",
"6c59cbe8eaefaf4be4e4ae830b7b86fd1b96b508d8380d14cbc202ad67f83354",
"e4e3dab199f1d737787d182ddc737c279b6c4a5b899709ea687821ffde9099e5",
"2ee1adc7d34bae8a84a308ca442800bf00a... | 1.301669 |
chembl:1301460 | O=C(Nc1cccc(Cl)c1)c1cnc2sc(N3CCCC3)nn2c1=O | 347dec02e49a90892ad385d7969d7d6322daf94a6a78d5ff5ea61a06bf7a6cd7 | [
"CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2",
"COc1cc(C2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4ccccc4c32)ccc1O",
"CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC",
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1",
"O=C(CCSc1nnc(-c2ccncc2)o1)Nc... | [
"398663bc0ae67a85d8f7a4bfb6fcc90b75b962ea5eda60541d4f8ed5a49c968a",
"f9db1bfc9dd3b0398dd8353294dee31aee03ca65a10363cfb1988e855a686fee",
"00cd8e0e10aabe6f5aa224cadfe935bb339791025b6b92412b5e23d9083ede4c",
"8104e6d05efd80697b4ad85986e46199bbf9e4b6d91031481b82f0a7e7100b6a",
"c8de0e7baf6bc608ceae2af20adb556d497... | 1.301669 |
chembl:1301460 | c1ccc(NN=C2NCCS2)cc1 | c1137172f31a726ed012ca40895cdace5af8b7265ce8eaef68221929644858f1 | [
"CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1",
"CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2",
"COc1cc(C2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4ccccc4c32)ccc1O",
"CCc1nc2ccc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2nc1CC",
"Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1",
"O=C(CCSc1nnc(-c2ccncc2)o1)Nc... | [
"398663bc0ae67a85d8f7a4bfb6fcc90b75b962ea5eda60541d4f8ed5a49c968a",
"f9db1bfc9dd3b0398dd8353294dee31aee03ca65a10363cfb1988e855a686fee",
"00cd8e0e10aabe6f5aa224cadfe935bb339791025b6b92412b5e23d9083ede4c",
"8104e6d05efd80697b4ad85986e46199bbf9e4b6d91031481b82f0a7e7100b6a",
"c8de0e7baf6bc608ceae2af20adb556d497... | 1.301669 |
chembl:1301460 | c1ccc(NN=C2NCCS2)cc1 | c1137172f31a726ed012ca40895cdace5af8b7265ce8eaef68221929644858f1 | [
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1",
"CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccc(C#N)cc34)cc2)cc1F",
"Cc1[nH]c(/C=C/c2ccccc2)nc(=O)c1-c1ccccc1",
"Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1",
"Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CC... | [
"f23f257826bca0abe2fdddd7b4ff9bca1a89f53e7289a118c9eb848ae30131fb",
"b7bc449417f378f4e50571e4e18be0b92e43e3c89a8091fa203082324642ac7e",
"72c2eca2a577c603840d11617d9b58bf5875fd4d332b2be72f37592a0ebbccd0",
"309745ef2597a0a62240cd0dd469e9e68b3563c2240f32ca4bf3340242c1cfd1",
"ee3dce812ab041a74e6175bd9d4a9d64016... | 1.301669 |
chembl:1301460 | CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O | 547101c6c9250d8f84acdd30dbb10be2591b74f888ba9b4b85c8b7f54c0f2ea0 | [
"Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)CC2)cc1",
"CCOC(=O)c1ccc(-c2ccc(N3C(c4ccsc4)=Cc4ccc(F)cc4C3c3c[nH]c4ccc(C#N)cc34)cc2)cc1F",
"Cc1[nH]c(/C=C/c2ccccc2)nc(=O)c1-c1ccccc1",
"Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1",
"Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CC... | [
"f23f257826bca0abe2fdddd7b4ff9bca1a89f53e7289a118c9eb848ae30131fb",
"b7bc449417f378f4e50571e4e18be0b92e43e3c89a8091fa203082324642ac7e",
"72c2eca2a577c603840d11617d9b58bf5875fd4d332b2be72f37592a0ebbccd0",
"309745ef2597a0a62240cd0dd469e9e68b3563c2240f32ca4bf3340242c1cfd1",
"ee3dce812ab041a74e6175bd9d4a9d64016... | 1.301669 |
chembl:1301460 | CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O | 547101c6c9250d8f84acdd30dbb10be2591b74f888ba9b4b85c8b7f54c0f2ea0 | [
"COc1ccc(-n2c(SCc3ccccn3)nc3c(c2=O)SCC3)cc1OC",
"N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1",
"Cc1ccccc1Cn1c(SCc2ccc(C(=O)NCCc3ccccc3)cc2)nc2ccncc21",
"COc1cc(C2c3c(C)nn(-c4cccc(C)c4)c3N=C3CCCC(=O)C32)cc(OC)c1O",
"O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)F)cc1",
"Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C",
"... | [
"38af2e73f6ffde34ac850d65997b23255110d35386f76c33f9022b894fef99ae",
"fcb904d0c807576dd7d620367d4b7d2aa328df99d5137723769a20906cc334ee",
"f3da770383d4fc1cf388850b8bcf98629782624b54df9391702d5b3486fd3a3d",
"178bbe6caca92cf485292d438e3e8cdf8a1754f86cdcf39c6342d5c407f3a4ad",
"36a57d98297d7aed05ae7f2454c4d667f76... | 1.301669 |
chembl:1301460 | COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1 | 863a8572ea5a60d11b468ae8f38fc98b52e6b6ec429bc114aa180b5a59beba69 | [
"COc1ccc(-n2c(SCc3ccccn3)nc3c(c2=O)SCC3)cc1OC",
"N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1",
"Cc1ccccc1Cn1c(SCc2ccc(C(=O)NCCc3ccccc3)cc2)nc2ccncc21",
"COc1cc(C2c3c(C)nn(-c4cccc(C)c4)c3N=C3CCCC(=O)C32)cc(OC)c1O",
"O=C(NNC(=O)c1ccccn1)c1ccc(OC(F)F)cc1",
"Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1C",
"... | [
"38af2e73f6ffde34ac850d65997b23255110d35386f76c33f9022b894fef99ae",
"fcb904d0c807576dd7d620367d4b7d2aa328df99d5137723769a20906cc334ee",
"f3da770383d4fc1cf388850b8bcf98629782624b54df9391702d5b3486fd3a3d",
"178bbe6caca92cf485292d438e3e8cdf8a1754f86cdcf39c6342d5c407f3a4ad",
"36a57d98297d7aed05ae7f2454c4d667f76... | 1.301669 |
chembl:1301460 | COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1 | 863a8572ea5a60d11b468ae8f38fc98b52e6b6ec429bc114aa180b5a59beba69 | [
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1",
"Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1",
"COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC",
"COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC",
"CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n2)cc1",
"O=C(NCC(c1ccco... | [
"e54b53136ae23722adfbb1029f082d34b6fa38ef867704badbac4fd92b6c1690",
"0119f7c8a3af4211a1818b949500d2d082f0c83126b2ad59ea4fdfa8ca9466ff",
"cc3a14a7cd8486db05a74a7f82a95a3a1af4ec7d23cc83bf48dd9d996ee269b5",
"31a14cba6cf83506e7988c495a8fc9c41cc0f90605e4e4b4fda769b6b8de5658",
"639f01a300dae101714ad49412c3c2a46e3... | 1.301669 |
chembl:1301460 | O=[N+]([O-])c1cc2ncccc2c2ncccc12 | a16d3ef4f6965d317447331e23cb1a0752c99e36bbfa6738c05399fe927562ed | [
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1",
"Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1",
"COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC",
"COc1cc(C(=O)Nc2nc(-c3cccs3)cs2)cc(OC)c1OC",
"CCc1ccc(-c2n[nH]c(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n2)cc1",
"O=C(NCC(c1ccco... | [
"e54b53136ae23722adfbb1029f082d34b6fa38ef867704badbac4fd92b6c1690",
"0119f7c8a3af4211a1818b949500d2d082f0c83126b2ad59ea4fdfa8ca9466ff",
"cc3a14a7cd8486db05a74a7f82a95a3a1af4ec7d23cc83bf48dd9d996ee269b5",
"31a14cba6cf83506e7988c495a8fc9c41cc0f90605e4e4b4fda769b6b8de5658",
"639f01a300dae101714ad49412c3c2a46e3... | 1.301669 |
chembl:1301460 | O=[N+]([O-])c1cc2ncccc2c2ncccc12 | a16d3ef4f6965d317447331e23cb1a0752c99e36bbfa6738c05399fe927562ed | [
"COc1ccccc1NN=C1COC(C)(C)CC1=O",
"Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1",
"C/C(=N\\NC(=O)CNc1cccc2ccccc12)c1ccccc1",
"N#CC1(NC(=O)Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)CCCCC1",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCC=C12",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1",
... | [
"27d7d7bb4b314e0a70ecf9e8852f8e56a01fa58df3f37ab0df4a6934091347eb",
"5ab76d03104c626352df8cfc1747b78bcf4fd40f9422590552d4cc1b07d35c46",
"a062a0b188731d8fca6f34c74d631a3b87ee0dd0125f1fab0acd4683bf47022a",
"1eddcc29f7abc61fb376297605eb2e37dfb919a80823092ec44b30db4b3195c1",
"23b456e3d16db0c5eaca444125cadb79f8d... | 1.301669 |
chembl:1301460 | Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1 | dbfc965a0777ecf5a24cf362c8cb6fbc2567ae4643f218d6251ee4465b16b500 | [
"COc1ccccc1NN=C1COC(C)(C)CC1=O",
"Cc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)cc1",
"C/C(=N\\NC(=O)CNc1cccc2ccccc12)c1ccccc1",
"N#CC1(NC(=O)Cn2c(O)c(Cc3c[nH]c4ccccc34)[nH]c2=O)CCCCC1",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCC=C12",
"O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1cccnc1",
... | [
"27d7d7bb4b314e0a70ecf9e8852f8e56a01fa58df3f37ab0df4a6934091347eb",
"5ab76d03104c626352df8cfc1747b78bcf4fd40f9422590552d4cc1b07d35c46",
"a062a0b188731d8fca6f34c74d631a3b87ee0dd0125f1fab0acd4683bf47022a",
"1eddcc29f7abc61fb376297605eb2e37dfb919a80823092ec44b30db4b3195c1",
"23b456e3d16db0c5eaca444125cadb79f8d... | 1.301669 |
chembl:1301460 | Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2n1 | dbfc965a0777ecf5a24cf362c8cb6fbc2567ae4643f218d6251ee4465b16b500 | [
"CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1",
"CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)cccc2Cl)c1C",
"Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12",
"Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1",
"Oc1ccccc1C1CCCCC1c1ccccc1",
"O=C(NCc1ccccc1)c1csc2c1CCCCC2",
"Cc1cc2ncn(/N=C/c3c... | [
"d2fa4523bb1e8d58cfe14491fc8a5802a2d90c68a4d57b340d71b9b374664f89",
"938ed1d29814431e87934d1ab5b0bfc5fe3c8180415e7a93471708fd68aacc6f",
"b7fed9db94a0574a60e8453369f9495151c05921ced487b167131550400ce2cf",
"8c969f28133e30555f177b549d4f6459e5e99c54498a043259fe3eacb93f897d",
"79c6f12ac5ae6da3610c1186e5e90642fff... | 1.301669 |
chembl:1301460 | O=C(O)c1cc(O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cccc34)c2c1 | b6a230449b618213cf05bc180e2824a87c6b0b9979ae0799eaf8d0a55bd677d7 | [
"CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4c(C)noc4C)C3)sc2c1",
"CC(=O)c1c(C)[nH]c(C(=O)OCc2c(F)cccc2Cl)c1C",
"Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12",
"Fc1ccc(C(CCCn2nnc(-c3cccnc3)n2)c2ccc(F)cc2)cc1",
"Oc1ccccc1C1CCCCC1c1ccccc1",
"O=C(NCc1ccccc1)c1csc2c1CCCCC2",
"Cc1cc2ncn(/N=C/c3c... | [
"d2fa4523bb1e8d58cfe14491fc8a5802a2d90c68a4d57b340d71b9b374664f89",
"938ed1d29814431e87934d1ab5b0bfc5fe3c8180415e7a93471708fd68aacc6f",
"b7fed9db94a0574a60e8453369f9495151c05921ced487b167131550400ce2cf",
"8c969f28133e30555f177b549d4f6459e5e99c54498a043259fe3eacb93f897d",
"79c6f12ac5ae6da3610c1186e5e90642fff... | 1.301669 |
chembl:1301460 | O=C(O)c1cc(O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cccc34)c2c1 | b6a230449b618213cf05bc180e2824a87c6b0b9979ae0799eaf8d0a55bd677d7 | [
"O=CNc1cc(-c2cccc(O)c2)cn2c(-c3ccc(F)cc3)cnc12",
"CSc1nc(=S)cc(C)[nH]1",
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C",
"O=C(NCCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1",
"CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl",
"C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C... | [
"0a61a51fb2230d5f2c03b2c6af49d0483b166cad9b508854a30424fc45ed9a02",
"ff2f5240b121b2eb80b4e09fce4e5a9e197176527ccea275e34d0a0d0e3abfc3",
"c7c837bf66ceb498c872201e1cef66faf52418ef11e68b3a7f068dfc485607a2",
"9179a36b38d6be896c9c36dc0e39491001b8d59209dccdef1651cb3791d4eee4",
"62d97a766ae18d2e8a0323e89817a3b6200... | 1.301669 |
chembl:1301460 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(O)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 4e07719946572a3c2ee0ef050bf6ab3a8ed29910c37c6d30f702d79f3f6c627d | [
"O=CNc1cc(-c2cccc(O)c2)cn2c(-c3ccc(F)cc3)cnc12",
"CSc1nc(=S)cc(C)[nH]1",
"CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C",
"O=C(NCCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1",
"CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl",
"C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C... | [
"0a61a51fb2230d5f2c03b2c6af49d0483b166cad9b508854a30424fc45ed9a02",
"ff2f5240b121b2eb80b4e09fce4e5a9e197176527ccea275e34d0a0d0e3abfc3",
"c7c837bf66ceb498c872201e1cef66faf52418ef11e68b3a7f068dfc485607a2",
"9179a36b38d6be896c9c36dc0e39491001b8d59209dccdef1651cb3791d4eee4",
"62d97a766ae18d2e8a0323e89817a3b6200... | 1.301669 |
chembl:1301460 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(O)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 4e07719946572a3c2ee0ef050bf6ab3a8ed29910c37c6d30f702d79f3f6c627d | [
"O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccccc1Cl",
"COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1",
"CC(C)NC(=O)C1(C)CCN1C(=O)C1(c2ccccc2)CC1",
"CCCOc1ccc(NC(=O)c2cc(=O)nc(NNC(C)=CCc3ccc(N(C)C)cc3)s2)cc1",
"COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC",
"Cn1c(C=O)... | [
"c3bf5a7ff7dae3ce9a17ddf1efb402876cf3cfa69a82b579ff40c5a4dda05738",
"a1a018a4587fc3c1f0750e387e1c6101babb87baa43a44bb8b09001ed55fa1e2",
"f6b6275b4a5b5f1574a7b5fa99e541bb89c2455fb300905c78e9c0e656d03212",
"5b3e411b41437a6dfc68ab7f67744f75400dd6fa5a948f29d258aa866d6a101c",
"33e32af7359d124b60fbeb20e37cf5f5c20... | 1.301669 |
chembl:1301460 | CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)C(O)CC4(COC(=O)C1O)C2(C)C31CO1 | ced307b823d2117ea64fb6975219086cd08fe7f6c7a8bae406da304ab6fdd679 | [
"O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccccc1Cl",
"COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4cccnc4)nn3)O2)cc1",
"CC(C)NC(=O)C1(C)CCN1C(=O)C1(c2ccccc2)CC1",
"CCCOc1ccc(NC(=O)c2cc(=O)nc(NNC(C)=CCc3ccc(N(C)C)cc3)s2)cc1",
"COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC",
"Cn1c(C=O)... | [
"c3bf5a7ff7dae3ce9a17ddf1efb402876cf3cfa69a82b579ff40c5a4dda05738",
"a1a018a4587fc3c1f0750e387e1c6101babb87baa43a44bb8b09001ed55fa1e2",
"f6b6275b4a5b5f1574a7b5fa99e541bb89c2455fb300905c78e9c0e656d03212",
"5b3e411b41437a6dfc68ab7f67744f75400dd6fa5a948f29d258aa866d6a101c",
"33e32af7359d124b60fbeb20e37cf5f5c20... | 1.301669 |
chembl:1301460 | CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)C(O)CC4(COC(=O)C1O)C2(C)C31CO1 | ced307b823d2117ea64fb6975219086cd08fe7f6c7a8bae406da304ab6fdd679 | [
"CSc1ccc(C2c3cc4c(cc3OC(=N)C2C#N)OCO4)cc1",
"CC(C)c1ccc(C2(C)NC(=O)N(C(C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1",
"COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1",
"CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2",
"Cc1cccc(C2=NN(c3ccccc3)C(C(=O)N3CCOC3=O)[C@@H]2C)c1",
"COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccco3)c... | [
"f1244f81cef4de9be60a45e9df6f8d5b91507e98bce45f340818a18b4cc285c3",
"19d3e7d803b3db16e73f54f76de8ffc0046d3d1cfeb0d1c3aa832bbc5816adf4",
"1cddb4b6f664d188392868ff2b9bfd985eb9e0555ab7f7b66663fdda6fa8884e",
"a81410dc3cbd4dc2e4ff79ebdec6080888b4eb5f6bfd5f4597de9f939de08340",
"1430c20edf4c8f7aad9ca1ab4f0669cefe3... | 1.301669 |
chembl:1301460 | CCC(C)Sc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC | 1f676170febe1d6bbdc30e5fc085bc10787fe5249805e9f435cf968a8b2d139e | [
"CSc1ccc(C2c3cc4c(cc3OC(=N)C2C#N)OCO4)cc1",
"CC(C)c1ccc(C2(C)NC(=O)N(C(C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1",
"COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1",
"CC(NS(=O)(=O)c1ccc(N)cc1)C1CC2CCC1C2",
"Cc1cccc(C2=NN(c3ccccc3)C(C(=O)N3CCOC3=O)[C@@H]2C)c1",
"COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccco3)c... | [
"f1244f81cef4de9be60a45e9df6f8d5b91507e98bce45f340818a18b4cc285c3",
"19d3e7d803b3db16e73f54f76de8ffc0046d3d1cfeb0d1c3aa832bbc5816adf4",
"1cddb4b6f664d188392868ff2b9bfd985eb9e0555ab7f7b66663fdda6fa8884e",
"a81410dc3cbd4dc2e4ff79ebdec6080888b4eb5f6bfd5f4597de9f939de08340",
"1430c20edf4c8f7aad9ca1ab4f0669cefe3... | 1.301669 |
chembl:1301460 | CCC(C)Sc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC | 1f676170febe1d6bbdc30e5fc085bc10787fe5249805e9f435cf968a8b2d139e | [
"Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1",
"NNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1",
"CCN(C(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)C1CCCCC1",
"O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1O",
"O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(Cl)cc1",
"O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1",... | [
"6592c208ffa992102679714c4fe6105179a3165d130e9273acdb9829bbb86a54",
"fb2de5a6e936e713e879b6bae551d3a7c1a3bae99ab2072e0b85fad9f692c71f",
"fb7eba4b7146c98b91e0b328002f943230ce6506d382463610d78a01af646cee",
"7bc285dce0d39ac87b9507666303d072dd163b9e6b44d24c8869f995ed6df990",
"355243b9187e0609b7d5d3f29f40949d06f... | 1.301669 |
chembl:1301515 | CC1CCc2nc(-c3cc4ccc(O)cc4oc3=O)sc2C1 | 86b849eecb2a1a95bc39cf29fdd69b4ac02ee1b8a80bb5fd5fbc960007388ae5 | [
"Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1",
"COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1",
"CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1",
"O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(C(F)(F)F)cc1",
"CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C#N)c1C",
"CC(C)(C)n1ncc2c(=O)n(Cc3ccc(C(=O)c4ccccc4)cc3)cnc21",
"CC... | [
"49e7f5671c5c203a0f1083a9510676a1c9a5ff0b7527b059c91a0313ed176a59",
"e5b32f7661520733a7a347c1f81be2a61c766c70987fa614fc65834a371192d3",
"2824bc5fc7b7f4ee8fdcf3895d76651548987179d128c94143712850e78e7c30",
"6a42c9fccc56b90be54be2b95f79456eb7651c7886904f39b5a4a943b4f799b0",
"f6c8376ac0533cbd8418dfbf5dbfc07f7ed... | 1.330712 |
chembl:1301515 | CC1CCc2nc(-c3cc4ccc(O)cc4oc3=O)sc2C1 | 86b849eecb2a1a95bc39cf29fdd69b4ac02ee1b8a80bb5fd5fbc960007388ae5 | [
"COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccccn2)nn1",
"Cc1ccc(CCNc2ncnc(Cl)c2N)cc1",
"O=C1CCC2SC(C=Nc3ccc(C(F)(F)F)cc3)C(=O)N12",
"Cc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1C",
"Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1",
"CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1",
"CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1"
] | [
"b7bbed4afa9c3a1b935404392f2df00533e14651e269711098f9445610bf69c4",
"611c2eb54f927a784a2385e4289e685b45227a91e81280966e6f01d22b278e99",
"4077df64c7c0576d7178d5d168dbdae4b926c054a32e39f0f6e7f767004aeac3",
"981412027838054445124c44ffb53d59a0b222e06738e3f87ea88f3c1008e320",
"900f3f1764a36b4d81da645c1247bdaa6b2... | 1.330712 |
chembl:1301515 | CC(=NNc1ccc2ccccc2n1)c1ccccc1O | 3ebb85dadc55f840d9b1883ea2be28b69f97a91143fc1eca3544326adfb5c40b | [
"COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccccn2)nn1",
"Cc1ccc(CCNc2ncnc(Cl)c2N)cc1",
"O=C1CCC2SC(C=Nc3ccc(C(F)(F)F)cc3)C(=O)N12",
"Cc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1C",
"Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1",
"CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1",
"CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1"
] | [
"b7bbed4afa9c3a1b935404392f2df00533e14651e269711098f9445610bf69c4",
"611c2eb54f927a784a2385e4289e685b45227a91e81280966e6f01d22b278e99",
"4077df64c7c0576d7178d5d168dbdae4b926c054a32e39f0f6e7f767004aeac3",
"981412027838054445124c44ffb53d59a0b222e06738e3f87ea88f3c1008e320",
"900f3f1764a36b4d81da645c1247bdaa6b2... | 1.330712 |
chembl:1301515 | CC(=NNc1ccc2ccccc2n1)c1ccccc1O | 3ebb85dadc55f840d9b1883ea2be28b69f97a91143fc1eca3544326adfb5c40b | [
"Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\\c1ccc(Cl)c(Cl)c1",
"CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21",
"COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1",
"CCc1ccc(NC(=O)c2ccc(Cn3nc(N4CCN(c5ccccc5)CC4)ccc3=O)o2)cc1",
"NC(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1",
"C=CCN1C=C/C(=C/c2ccc3cc(C)ccc3[n+]2CC)c2ccccc21"... | [
"40c98f6eb9c7d691d89ade80052e88ebb38c698bee99ba3cb76f4069f45e3d02",
"c0a954f208f72797470e2ff09ba61ed75341aa9eb19d569f35decf62b59ddcb6",
"c4e75a8a8e93b2afaf54cf6dc24ffbac0f810b95e16d5c299dd8bd45ec7cdce1",
"b9ab8d02352a350779349e13d85f83d07d54f385816c2d2bb7c28675ab6de5ad",
"e7e20254fd4a8facbd3db4725c377654266... | 1.330712 |
chembl:1301515 | S=C(NCCc1ccccc1)Nc1cccc2cnccc12 | 9ddd3752e62df6d30201f401a8c8a02bf8f2b6aca9f7e5d4661f00c899306578 | [
"Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\\c1ccc(Cl)c(Cl)c1",
"CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21",
"COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1",
"CCc1ccc(NC(=O)c2ccc(Cn3nc(N4CCN(c5ccccc5)CC4)ccc3=O)o2)cc1",
"NC(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1",
"C=CCN1C=C/C(=C/c2ccc3cc(C)ccc3[n+]2CC)c2ccccc21"... | [
"40c98f6eb9c7d691d89ade80052e88ebb38c698bee99ba3cb76f4069f45e3d02",
"c0a954f208f72797470e2ff09ba61ed75341aa9eb19d569f35decf62b59ddcb6",
"c4e75a8a8e93b2afaf54cf6dc24ffbac0f810b95e16d5c299dd8bd45ec7cdce1",
"b9ab8d02352a350779349e13d85f83d07d54f385816c2d2bb7c28675ab6de5ad",
"e7e20254fd4a8facbd3db4725c377654266... | 1.32902 |
chembl:1301515 | S=C(NCCc1ccccc1)Nc1cccc2cnccc12 | 9ddd3752e62df6d30201f401a8c8a02bf8f2b6aca9f7e5d4661f00c899306578 | [
"Clc1ccc(/C=C/c2ccnc3ccccc23)c(Cl)c1",
"CN(C)c1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1",
"CCN(CC)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1",
"O=C(NCc1cccs1)c1nc(=O)c2nnn(Cc3ccccc3Cl)c2[nH]1",
"C=C(c1nc2ccccc2s1)C1Cc2cccc3c2N(CCC3)C1",
"O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1",
"CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)... | [
"53d816d73c2a3590ac0b9b02fb4323917960228f2a443d71134e978948c46ac1",
"6d1e80040e8963560e01c0bbb9e373526d6eb65fd8178eb1ba95196682fbff2b",
"f6069f50d1acc8f039c2c5521a3d17c6fe227948211e6f7ae26be0d5682403d1",
"da6db475d5a50b0b16fc237bd98874d3e92ea1a9800c140f77f948b9eb550e45",
"575c6257643ca4b86a52ce31612f0326602... | 1.32902 |
chembl:1301515 | Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C | 4d3a044ae8544cdd272a167edcf8b6bfc5426f8ea422a8f334127251794d9f4c | [
"Clc1ccc(/C=C/c2ccnc3ccccc23)c(Cl)c1",
"CN(C)c1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1",
"CCN(CC)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1",
"O=C(NCc1cccs1)c1nc(=O)c2nnn(Cc3ccccc3Cl)c2[nH]1",
"C=C(c1nc2ccccc2s1)C1Cc2cccc3c2N(CCC3)C1",
"O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1",
"CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)... | [
"53d816d73c2a3590ac0b9b02fb4323917960228f2a443d71134e978948c46ac1",
"6d1e80040e8963560e01c0bbb9e373526d6eb65fd8178eb1ba95196682fbff2b",
"f6069f50d1acc8f039c2c5521a3d17c6fe227948211e6f7ae26be0d5682403d1",
"da6db475d5a50b0b16fc237bd98874d3e92ea1a9800c140f77f948b9eb550e45",
"575c6257643ca4b86a52ce31612f0326602... | 1.319036 |
chembl:1301515 | Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C | 4d3a044ae8544cdd272a167edcf8b6bfc5426f8ea422a8f334127251794d9f4c | [
"c1ccc(C(=NNc2nc3ccccc3s2)c2ccccn2)cc1",
"CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1",
"O=C(CNc1cccc2ccccc12)NN=Cc1ccc[nH]1",
"CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1",
"CC1CN(S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)CC(C)O1",
"COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1",
... | [
"dd0a9fd1537b340b7b6dd8b39738292f74ee24edf49fb2bab4d441c633dec211",
"8c0ca2a14da087041757854d9282caf3d52086f535558725f6e6e88ff4e3df63",
"3a2366f9cf6aca68b38d0ebe2d6f755e3f6dfebc7b72143342f48fb7abb026ab",
"52976f87d82e72cae2f1c9e3fc486f5fac82f9f4210478915c4f341a462a6134",
"48dc3eb31a9c16eefb0b95ed3b5444a82f8... | 1.319036 |
chembl:1301515 | Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1 | 3e59b47077efaf07f3a985f4b0c07e027ad8862d95e9a12b8c4a484f8e7c678b | [
"c1ccc(C(=NNc2nc3ccccc3s2)c2ccccn2)cc1",
"CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)C3=COCCO3)cc2)cc1",
"O=C(CNc1cccc2ccccc12)NN=Cc1ccc[nH]1",
"CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1",
"CC1CN(S(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)CC(C)O1",
"COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1",
... | [
"dd0a9fd1537b340b7b6dd8b39738292f74ee24edf49fb2bab4d441c633dec211",
"8c0ca2a14da087041757854d9282caf3d52086f535558725f6e6e88ff4e3df63",
"3a2366f9cf6aca68b38d0ebe2d6f755e3f6dfebc7b72143342f48fb7abb026ab",
"52976f87d82e72cae2f1c9e3fc486f5fac82f9f4210478915c4f341a462a6134",
"48dc3eb31a9c16eefb0b95ed3b5444a82f8... | 1.315701 |
chembl:1301515 | Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1 | 3e59b47077efaf07f3a985f4b0c07e027ad8862d95e9a12b8c4a484f8e7c678b | [
"CC(C)c1ccc(-c2nnn(CCC(=O)O)n2)cc1",
"O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br",
"COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3",
"COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O",
"CCN(CC)c1ccc(/C=C/c2ccnc3ccccc23)cc1",
"O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(N2CCCCC2)cc1",
"COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)... | [
"d97f7dec7b725f2e8e297d9ae17cc606758892557e18646108b5cf88d440c3b2",
"149c73269836ca5020bc932ef321cfd8f213ebbbb2abfb48b26a27cb3335da33",
"67efb86c83ac4e27129a28808188c34bba7ab9b198d39381132b7e39db191d84",
"5f5d832645ae4525ed8b67ddeae1c5acab25045729804658e140146ed04818b5",
"dd1f8bff528f6884a8997ce4a1e247fa646... | 1.315701 |
chembl:1301515 | CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)c3ccccc3n2)cc1 | 90273266153ae3b0e13903459516c0d0354315f77814e54673972737748ae4c0 | [
"CC(C)c1ccc(-c2nnn(CCC(=O)O)n2)cc1",
"O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1Br",
"COC(=O)CSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3",
"COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O",
"CCN(CC)c1ccc(/C=C/c2ccnc3ccccc23)cc1",
"O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(N2CCCCC2)cc1",
"COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)... | [
"d97f7dec7b725f2e8e297d9ae17cc606758892557e18646108b5cf88d440c3b2",
"149c73269836ca5020bc932ef321cfd8f213ebbbb2abfb48b26a27cb3335da33",
"67efb86c83ac4e27129a28808188c34bba7ab9b198d39381132b7e39db191d84",
"5f5d832645ae4525ed8b67ddeae1c5acab25045729804658e140146ed04818b5",
"dd1f8bff528f6884a8997ce4a1e247fa646... | 1.309036 |
chembl:1301515 | CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)c3ccccc3n2)cc1 | 90273266153ae3b0e13903459516c0d0354315f77814e54673972737748ae4c0 | [
"Cc1cnc2ccc3ccccc3c2c1C",
"O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1",
"N#CC(=NNc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1",
"COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1",
"O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl",
"CC[N+](CC)(CC)c1ccc(/C=C/c2ccc3ccccc3n2)cc1",
"Cc1cc(N(C)C)cc(C)c1/C=C/c1ccnc... | [
"f606db49645bf06de7b703d97ddbe1510e3ce2406095e7719ef792e77f04a504",
"fe2155278f36f4d8884190c6140c998af5288091ccc91a58dcbf7f2e510b0503",
"231619239684bd4fe2ee1562c1cfd030338c4a3b6ef1067257cc25f1c056b9b0",
"530696314d78a9e4121e85c1ddef5814ec488e4b801429a7906192ce6615a164",
"07822a141eb44506255a0c3e6a1c985c0c9... | 1.309036 |
chembl:1301515 | CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 | ff0237a68be369866a1cb0e5b18c94a421bc3fbea7ca581e4a700d6066de79c2 | [
"Cc1cnc2ccc3ccccc3c2c1C",
"O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1",
"N#CC(=NNc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1",
"COc1ccc(C)cc1NC(=O)CSc1ccc(-c2sc(C)nc2C)nn1",
"O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl",
"CC[N+](CC)(CC)c1ccc(/C=C/c2ccc3ccccc3n2)cc1",
"Cc1cc(N(C)C)cc(C)c1/C=C/c1ccnc... | [
"f606db49645bf06de7b703d97ddbe1510e3ce2406095e7719ef792e77f04a504",
"fe2155278f36f4d8884190c6140c998af5288091ccc91a58dcbf7f2e510b0503",
"231619239684bd4fe2ee1562c1cfd030338c4a3b6ef1067257cc25f1c056b9b0",
"530696314d78a9e4121e85c1ddef5814ec488e4b801429a7906192ce6615a164",
"07822a141eb44506255a0c3e6a1c985c0c9... | 1.3057 |
chembl:1301515 | CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 | ff0237a68be369866a1cb0e5b18c94a421bc3fbea7ca581e4a700d6066de79c2 | [
"O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-]",
"Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1",
"c1cc2[nH]c(C3CC3)nc2c2nsnc12",
"COc1ccc(/C=C2\\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1",
"COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1",
"CC(=NNc1nc2ccccc2o1)c1ncccn1",
"O=C(c1cc(COc2ccc3nc... | [
"ae6f2089b829483e67b25cea4c7d63effb643ed3439d57a9030f288cbb90afb5",
"255a500c40d3c22dae30e2295242031f5543697115e92b0f4dab817a40b48b07",
"0707741cda91f031392939576c8d1e4652e2e8f392aa86d407a37b090ae2e892",
"cff6c4c8ed3ac8cf79550317f4a2838eed456b087501aa726bd73e22d44a858e",
"08be8285a5e2d50c6e2608ee9a7aad28a1b... | 1.3057 |
chembl:1301515 | CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1 | 375021b43b794e1316862f6d9c31361196310497c872129932faaae1c986132f | [
"O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-]",
"Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1",
"c1cc2[nH]c(C3CC3)nc2c2nsnc12",
"COc1ccc(/C=C2\\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1",
"COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1",
"CC(=NNc1nc2ccccc2o1)c1ncccn1",
"O=C(c1cc(COc2ccc3nc... | [
"ae6f2089b829483e67b25cea4c7d63effb643ed3439d57a9030f288cbb90afb5",
"255a500c40d3c22dae30e2295242031f5543697115e92b0f4dab817a40b48b07",
"0707741cda91f031392939576c8d1e4652e2e8f392aa86d407a37b090ae2e892",
"cff6c4c8ed3ac8cf79550317f4a2838eed456b087501aa726bd73e22d44a858e",
"08be8285a5e2d50c6e2608ee9a7aad28a1b... | 1.302369 |
chembl:1301515 | CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1 | 375021b43b794e1316862f6d9c31361196310497c872129932faaae1c986132f | [
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1",
"CCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1",
"CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1",
"O=C(NNc1ccnc2cc(Cl)ccc12)C1CCCCC1",
"Cc1ccc(CCNc2ncnc3onc(C)c23)cc1",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1... | [
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"d0ad58e5d867138772a98f48add445f84c94704fb45060bfd3ed9e27c3803ba2",
"34e65b58a5821b4b201cfb47c72d4ac9ee1e0e29b2d39e2dd2f070db07f8275a",
"d6f52411b7ff8a18b0fc36015fd11bc83d6a3e943292409d99c0479e55c605ab",
"649154b2ce6375ccd3b0e991c1eb4b77375... | 1.302369 |
chembl:1301515 | COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C | 7f5bb1afc3be1756076a99f277f00251b11dee7b1aad3f3f292a57464f8181c0 | [
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1",
"S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1",
"CCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1",
"CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1",
"O=C(NNc1ccnc2cc(Cl)ccc12)C1CCCCC1",
"Cc1ccc(CCNc2ncnc3onc(C)c23)cc1",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1... | [
"7ac0b19da1fc9989b896bbeef9c71b430061d1d941f12e771d38ebd1657fb05b",
"d0ad58e5d867138772a98f48add445f84c94704fb45060bfd3ed9e27c3803ba2",
"34e65b58a5821b4b201cfb47c72d4ac9ee1e0e29b2d39e2dd2f070db07f8275a",
"d6f52411b7ff8a18b0fc36015fd11bc83d6a3e943292409d99c0479e55c605ab",
"649154b2ce6375ccd3b0e991c1eb4b77375... | 1.292367 |
chembl:1301515 | COc1ccccc1N1C(C)=CC(=Cc2sc3ccccc3[n+]2C)C=C1C | 7f5bb1afc3be1756076a99f277f00251b11dee7b1aad3f3f292a57464f8181c0 | [
"CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccncc2)cc1",
"O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O",
"CC(=NNC(=S)N1CCCCCC1)c1ccccn1",
"CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21",
"CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21",
"Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)[nH]n1",
"O=C(c1cc(COc2ccc... | [
"52c952aa4d380673068e96224ea0441b8b990ef8b9ee444f1bed077f7a55b64f",
"74dac09b4f56ae0d0f5fe2fad04585b2406a8efb1e5c7685dc0ebf5c5d3a2370",
"4203f431224538cc16b70161b96a4990fe3b8286621433aa7039b341cab21479",
"fa6759d4228fd85d38f99c31304aa9db734db792fd1d75df9203feb7cbe65948",
"5580f349a6761256a0e127088e9ce8294c4... | 1.292367 |
chembl:1301515 | COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)ccc1O | 5d3093efc569d6ff3034ba6b1208cd99e9983dd6ccf2bdc88036df58aa77a39b | [
"CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)c2ccncc2)cc1",
"O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O",
"CC(=NNC(=S)N1CCCCCC1)c1ccccn1",
"CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21",
"CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21",
"Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)[nH]n1",
"O=C(c1cc(COc2ccc... | [
"52c952aa4d380673068e96224ea0441b8b990ef8b9ee444f1bed077f7a55b64f",
"74dac09b4f56ae0d0f5fe2fad04585b2406a8efb1e5c7685dc0ebf5c5d3a2370",
"4203f431224538cc16b70161b96a4990fe3b8286621433aa7039b341cab21479",
"fa6759d4228fd85d38f99c31304aa9db734db792fd1d75df9203feb7cbe65948",
"5580f349a6761256a0e127088e9ce8294c4... | 1.292367 |
chembl:1301515 | COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)ccc1O | 5d3093efc569d6ff3034ba6b1208cd99e9983dd6ccf2bdc88036df58aa77a39b | [
"COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4ccc(F)c(Cl)c4)c(C)n3n2)c1",
"CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1",
"Nc1ccc(Oc2ccccc2-c2ccccc2)cc1",
"CCOC(=O)c1ccc(Nc2nc3nonc3nc2Nc2cccc(C)c2C)cc1",
"Cc1cc(O)c2c(c1O)C(=O)[C@]13C(C2=O)C(=O)C2[C@@H](O)[C@H]1[C@@H]1[C@H](O)C3C(=O)C3C(=O)c4c(O)cc(C)c(O)c4C(=O)[C@@]... | [
"e8a8aac84028496e50e829831e3cb06c456a792c736b85bdd2e6af2d3d55d6ee",
"32427ddd97a1bd8ba184099eaccec49ccb047585a0f23df75fbe7745daf9c67a",
"7d945704c2b4807fc3c1c934a097a22ba60cf0de05c0754886232b5c7c31f604",
"6a0add79aad29a114978dd90b8f379fb22e448dfd8e175c0f31e65febed38f01",
"d4d439cd119a4dfd6631a5f0583be1a635a... | 1.292367 |
chembl:1301544 | Cc1ccc(C)n1-c1cccc(C(=O)O)c1 | dbad059813c854577e3eaabb281be076f7ac0041d7a800c6e5c8bd720f84f7a2 | [
"CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12",
"CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1",
"CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4",
"CC=CC=CC(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)CC1C(N)=O",
"O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S",
"N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)... | [
"54625999b118c591e11e7ba086ef22895600bfe25997dbfae6d9150a7a70ece0",
"59634f59576a91f54060eefe6d04f38db0c0d848ad0cb728a1f5e964ced13970",
"3bb10dd20087bbe45b80e8216ee8ba92d359eb824ff574a8d59123a9eed7edf4",
"40b12188624c708309b70c30eb0b962470310d50d0cb4d64cb351bff96032943",
"44fa2ac28f201209fbe51a39c9cafb9d6ea... | 1.375703 |
chembl:1301544 | Cc1ccc(C)n1-c1cccc(C(=O)O)c1 | dbad059813c854577e3eaabb281be076f7ac0041d7a800c6e5c8bd720f84f7a2 | [
"CC(=O)Nc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1",
"O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1",
"CCOC(O)c1[nH]c2cc(-c3ccco3)cc(O)c2c1C",
"C/C(=N\\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2",
"Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S... | [
"6510a55812f05daf718723ddaf8b18a8c40d2aa4c61960aad02bc80527b32d7f",
"15642eb553c2c5842ef3471f326b0c9c3ba124310629dd56966d424a54cb5f53",
"eae3d3195a6a487f4680600dce37eaa5925ca7e2fa62e484d8edc350fd918a6d",
"de632e998b37b6e22aa17472a921287712cca0ec52199543471cfdc89e507f0b",
"c88b5978622bc5606a53440f885d40af774... | 1.375703 |
chembl:1301544 | O=C(COc1ccccc1C(=O)NN=Cc1ccc(O)c(O)c1)NN=Cc1ccc(O)c(O)c1 | 7238491badda37379259c43e8e81031f7f567b21596e6cd765f5b012b210692d | [
"CC(=O)Nc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1",
"O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1",
"CCOC(O)c1[nH]c2cc(-c3ccco3)cc(O)c2c1C",
"C/C(=N\\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2",
"Cc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S... | [
"6510a55812f05daf718723ddaf8b18a8c40d2aa4c61960aad02bc80527b32d7f",
"15642eb553c2c5842ef3471f326b0c9c3ba124310629dd56966d424a54cb5f53",
"eae3d3195a6a487f4680600dce37eaa5925ca7e2fa62e484d8edc350fd918a6d",
"de632e998b37b6e22aa17472a921287712cca0ec52199543471cfdc89e507f0b",
"c88b5978622bc5606a53440f885d40af774... | 1.365698 |
chembl:1301544 | O=C(COc1ccccc1C(=O)NN=Cc1ccc(O)c(O)c1)NN=Cc1ccc(O)c(O)c1 | 7238491badda37379259c43e8e81031f7f567b21596e6cd765f5b012b210692d | [
"CC(=O)N(/C=C\\C=C\\C=C1/Sc2ccccc2C1=O)c1ccccc1",
"N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-]",
"O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cc(F)ccc1F",
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(-c2ccco2)nc2ccccc12",
"Cc1ccc(/C=C/C(=O)N2CCc3ccccc32)o1",
"O=C(NN=C1C(=O)c2cccc3cccc1c23)c1ccc(Cl)cc1",
"CS(=O)(=O)N1N... | [
"4dae459d2246058150ff33230b67d578ffc2d092718c4ee728cb0e33ab3fb5d3",
"cc4448aa53927ba9613a231bdaa3916123d0521a53c0f696fab565291a0edc76",
"31924f7193b67228dda225f217e83e6f403fc244eb9af69e6741c0f639053c4f",
"7041c0a0b04472cb952281f41d6d3f3ac5f915ff5954c9df8061369074894691",
"0db86787a70616317bc2f8ad612b945cc2a... | 1.365698 |
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