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:1676736 | C[N+](C)(C)CCCc1ccc2ccoc2c1 | 401322a0b852a165cb4cb4064754f0cddbc84be205d281250af0b003da8abf51 | [
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1"
] | [
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"504a3c1b2ae0fadf8db24342e47ae2229c283ad15a4834407334de890d58a413",
"cfadbb477844fd832232b67c485838efe38... | 1.629667 |
chembl:1676736 | C[N+](C)(C)CCCc1ccc2ccoc2c1 | 401322a0b852a165cb4cb4064754f0cddbc84be205d281250af0b003da8abf51 | [
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2",
"CN1CCC(COCc2cccnc2)C1",
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1"
] | [
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"ff30a7d552db9cefdf90690b2d017322cdb52b20efbd73893154743b2d44def4",
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"ea067a63dc46809b837f2fee561c7b2616d... | 1.629667 |
chembl:1676736 | CC(=O)OCC[N+](C)(C)C | 84d51f4020b502d4d631e57ee68efde6a9760da224964eb235142c0adf7611b2 | [
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2",
"CN1CCC(COCc2cccnc2)C1",
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1"
] | [
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"ff30a7d552db9cefdf90690b2d017322cdb52b20efbd73893154743b2d44def4",
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"ea067a63dc46809b837f2fee561c7b2616d... | 1.622 |
chembl:1676736 | CC(=O)OCC[N+](C)(C)C | 84d51f4020b502d4d631e57ee68efde6a9760da224964eb235142c0adf7611b2 | [
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1"
] | [
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"ccabb494fe32fa98281c7a2f2312700679899dcc91e4cb2b7f0e4dd41a81f02e",
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"7c91a1a538cabf19f880fabef41e56525d2... | 1.622 |
chembl:1676736 | COc1cccc(CCC[N+](C)(C)C)c1 | 9029f56bf55e0fe8f63252ecb37e838064b77b22c46ef7e6c01dd63e99f6a77e | [
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2",
"COc1cccc(C(O)C[N+](C)(C)C)c1",
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1"
] | [
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"6a7b5de6cf039f6232848de05de9d67a47193eb9077fa5e44de6bd379129525c",
"ccabb494fe32fa98281c7a2f2312700679899dcc91e4cb2b7f0e4dd41a81f02e",
"1a8be913d9d8258258660c21545ef4bfd9d1e66d141cc7c138dd6a7d91ace92b",
"7c91a1a538cabf19f880fabef41e56525d2... | 1.615 |
chembl:1676736 | COc1cccc(CCC[N+](C)(C)C)c1 | 9029f56bf55e0fe8f63252ecb37e838064b77b22c46ef7e6c01dd63e99f6a77e | [
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2",
"CN1CCC(COCc2cccnc2)C1"
] | [
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"d6f4660200eb0a863a88926c44f628c11bf... | 1.615 |
chembl:1676736 | C[N+](C)(C)C1CCc2ccc3ccoc3c2C1 | 773740ab7ac87ddbef416a83ca48e9dabef4eba45d9c641e96a28950feda6817 | [
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1",
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2",
"CN1CCC(COCc2cccnc2)C1"
] | [
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"f0e92f3ec29cc8080b45bb2b6f936ebae32c52b7faed9f1252ac903322dbdbaa",
"ab08f3d8218288a0dc8f56c5231b26fe645ca36a8407f05eebe7ca9d53300cba",
"2eba37ec39cec457f592c51f20606c50646d9c78d749302b66363070696c376f",
"d6f4660200eb0a863a88926c44f628c11bf... | 1.611667 |
chembl:1676736 | C[N+](C)(C)C1CCc2ccc3ccoc3c2C1 | 773740ab7ac87ddbef416a83ca48e9dabef4eba45d9c641e96a28950feda6817 | [
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2",
"COc1cccc(C(O)C[N+](C)(C)C)c1"
] | [
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"2f5889006e6c88f35545a30598f33802142fbaae7eadd8b0065835099aa0adee",
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"6a7b5de6cf039f6232848de05de9d67a471... | 1.611667 |
chembl:1676736 | COc1cccc2c1CC([N+](C)(C)C)CC2 | f527d998dbd12c0ac758bb2fa22587b41e58b4f4fd2115bf2925346107be79c8 | [
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1",
"c1cncc(COCC2CCNC2)c1",
"COc1cccc2c1CC[N+](C)(C)C2",
"COc1cccc(C(O)C[N+](C)(C)C)c1"
] | [
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"dddc7767c62dbde05ca7d0eb00f3163d8fbf51138a48f025e8975ec010ce7a57",
"2f5889006e6c88f35545a30598f33802142fbaae7eadd8b0065835099aa0adee",
"4e462fd7df0a794aeb303d003e578e36dab8e285dc803c4438365166f9bfa2ff",
"6a7b5de6cf039f6232848de05de9d67a471... | 1.609333 |
chembl:1676736 | COc1cccc2c1CC([N+](C)(C)C)CC2 | f527d998dbd12c0ac758bb2fa22587b41e58b4f4fd2115bf2925346107be79c8 | [
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1"
] | [
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"504a3c1b2ae0fadf8db24342e47ae2229c283ad15a4834407334de890d58a413",
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"f0e92f3ec29cc8080b45bb2b6f936ebae32... | 1.609333 |
chembl:1676736 | COc1ccc(F)c(CC[N+](C)(C)C)c1 | e67d8e5da227b3857966a545a2c14cf34556a89ef0390b24d15f90026b35c213 | [
"CN(C)C1CCc2cccc(O)c2C1",
"COc1ccccc1C[N+](C)(C)C",
"C[N+]1(C)CCC(OCc2nccs2)C1",
"COc1cccc(C#CC[N+](C)(C)C)c1",
"c1cncc(COC2CCCNC2)c1",
"CN1CCCC(OCc2cccnc2)C1",
"CCOc1cccc(CC[N+](C)(C)C)c1"
] | [
"7c91a1a538cabf19f880fabef41e56525d2c16250d06a0ccbe586e7b449e347d",
"869f862a5847ea5ea3db5b62bf14b5f8e4250296c85c4df708a9ab057910b64d",
"504a3c1b2ae0fadf8db24342e47ae2229c283ad15a4834407334de890d58a413",
"cfadbb477844fd832232b67c485838efe38bd66e513ee082dc91f1a7de62b36b",
"f0e92f3ec29cc8080b45bb2b6f936ebae32... | 1.608667 |
chembl:1676736 | COc1ccc(F)c(CC[N+](C)(C)C)c1 | e67d8e5da227b3857966a545a2c14cf34556a89ef0390b24d15f90026b35c213 | [
"COc1cccc(CC[N+](C)(C)C)c1",
"C[N+](C)(C)CCc1ccc2c(c1)OCC2",
"CN1CCC(COCc2cccnc2)C1",
"C[N+](C)(C)CCc1cccc(O)c1",
"COc1cccc2c1CCC(C[N+](C)(C)C)C2",
"COc1cccc(C2CC2C[N+](C)(C)C)c1",
"COc1cccc(/C=C/C[N+](C)(C)C)c1"
] | [
"d6f4660200eb0a863a88926c44f628c11bfcc779c57a600be4464e911ba10eb6",
"ff30a7d552db9cefdf90690b2d017322cdb52b20efbd73893154743b2d44def4",
"fdb935065556007b7a76ee14c6f766be368234cd194d430644227eef282e7e6c",
"ea067a63dc46809b837f2fee561c7b2616d680b4c35cae5c8b1c819fa1729d8b",
"dddc7767c62dbde05ca7d0eb00f3163d8fb... | 1.608667 |
chembl:1691327 | CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1 | e07c6792fbc02e1754449ff21f121ce411a84f417d3f7cbc92ae7b1a4c7befb4 | [
"CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1",
"COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1",
"COc1ccc2ncc(-c3ccnc(SC)n3)n2n1",
"COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1",
"CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1"... | [
"db16cc78278309f8578825b74e73928509f9a52b41ec371ba8b2a81c4b8211be",
"659032ec0093f05642a1f46c0363830033235ee17ae413170d39f296f14ace6a",
"ccf61f01f9d8f3319bef8d1f7f3116052c216575861fc2958b86d4c642a51a01",
"bf1123a6acdf79c9ff390ebc8893abc4ab05c9fe8c5481dfa8f1aedf709b142d",
"bded4ed5605586f3f080778d70e43f12003... | 1.543333 |
chembl:1691327 | CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1 | e07c6792fbc02e1754449ff21f121ce411a84f417d3f7cbc92ae7b1a4c7befb4 | [
"O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1",
"FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1",
"Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1",
"CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1",
"O=Cc1cccc(-c2c... | [
"4f6a76685b9923eed6a7e71346e4ccfd6a060c5b878a05335b6d86f32a21bb43",
"72af1ac0dc1689f66f3c1bc77720d2dbc897031e8c7ebc8aebd8a0a16fd13381",
"6b8fe73b23c747570bd99fe7b1348f29d8583514145f8560594b3ec1df3152fb",
"d7d3e6775d7463eaffbd65fb8a27afc14c735e3bfb2d73c35615a296a026298d",
"9214847f162eefd382dd99271c9469de969... | 1.543333 |
chembl:1691327 | CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1 | d53df442518a0b045d48d01b59c6b4ba9582ef347cfae3ae7ffd26aac6807750 | [
"O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1",
"FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1",
"Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1",
"CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1",
"O=Cc1cccc(-c2c... | [
"4f6a76685b9923eed6a7e71346e4ccfd6a060c5b878a05335b6d86f32a21bb43",
"72af1ac0dc1689f66f3c1bc77720d2dbc897031e8c7ebc8aebd8a0a16fd13381",
"6b8fe73b23c747570bd99fe7b1348f29d8583514145f8560594b3ec1df3152fb",
"d7d3e6775d7463eaffbd65fb8a27afc14c735e3bfb2d73c35615a296a026298d",
"9214847f162eefd382dd99271c9469de969... | 1.542667 |
chembl:1691327 | CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1 | d53df442518a0b045d48d01b59c6b4ba9582ef347cfae3ae7ffd26aac6807750 | [
"Fc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1",
"FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1",
"CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1",
"CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1",
"COc1ccc2ncc(-c3ccnc(N)n3)n2n1",
"COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1",
"O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2"
] | [
"89933ad33eac3ee036776fe16c358f6acb7648459aedd8eb2a8f21f8e733f5d4",
"47d7e892906fb8f22b586b46fac380f8dd43dadac56533c28bb90d575e0f2f4a",
"f54b8302b9231276948e05a63cd41421b3dc8812742c1ecb9ba3bfcaaaaa34cb",
"76ca92cef4501349c75cf7118cd7ad74c7d2220766e2645f6261d71fe175dd43",
"785f50cd457a43f64e60f23e877754c6242... | 1.542667 |
chembl:1691327 | CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1 | 01f6520f887903d20621878106acbb46d60b527fc23b6d015bef0873ffa6f8f6 | [
"Fc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1",
"FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1",
"CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1",
"CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1",
"COc1ccc2ncc(-c3ccnc(N)n3)n2n1",
"COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1",
"O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2"
] | [
"89933ad33eac3ee036776fe16c358f6acb7648459aedd8eb2a8f21f8e733f5d4",
"47d7e892906fb8f22b586b46fac380f8dd43dadac56533c28bb90d575e0f2f4a",
"f54b8302b9231276948e05a63cd41421b3dc8812742c1ecb9ba3bfcaaaaa34cb",
"76ca92cef4501349c75cf7118cd7ad74c7d2220766e2645f6261d71fe175dd43",
"785f50cd457a43f64e60f23e877754c6242... | 1.536333 |
chembl:1691327 | CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1 | 01f6520f887903d20621878106acbb46d60b527fc23b6d015bef0873ffa6f8f6 | [
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1",
"Clc1ccc2ncc(-c3cccnc3)n2n1",
"CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1",
"Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12"
] | [
"349d483d1c2d45db8a9e69952102f47a32fec05f0ecee0f237752932ac0bcb45",
"89102647d85ef5baa45e44198a16df26ad65f32e0bb9c5e732f20877d7fb61b7",
"d3d3f014abb223246ae97a8936603a26c96bfa0f34cab78031605ace8086242a",
"deab7662a9e0299dc4d7647af9cf0eadd6c54cfa1378c18976b28667ebe60084",
"40ab7a5f09bcdacd73c6989ea2fef99d299... | 1.536333 |
chembl:1691327 | CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=NO)c3)n2n1 | 0ef5ec7eb3426828076dce8854d5b47d76af4175deff70f8765981c8fad671b8 | [
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1",
"Clc1ccc2ncc(-c3cccnc3)n2n1",
"CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CCOC(=O)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(Cl)c3)n2n1",
"Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12"
] | [
"349d483d1c2d45db8a9e69952102f47a32fec05f0ecee0f237752932ac0bcb45",
"89102647d85ef5baa45e44198a16df26ad65f32e0bb9c5e732f20877d7fb61b7",
"d3d3f014abb223246ae97a8936603a26c96bfa0f34cab78031605ace8086242a",
"deab7662a9e0299dc4d7647af9cf0eadd6c54cfa1378c18976b28667ebe60084",
"40ab7a5f09bcdacd73c6989ea2fef99d299... | 1.533667 |
chembl:1691327 | CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=NO)c3)n2n1 | 0ef5ec7eb3426828076dce8854d5b47d76af4175deff70f8765981c8fad671b8 | [
"CC[C@@H](CO)Nc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1",
"CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1",
"Nc1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1",
"CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1",
"FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1",
"CC[C@@H](CO)NC... | [
"131cbeed6a19dfd378e7ddcfb2f024d96863ca82eb6b4c8736c415b6a2d4b40b",
"aec984a4c74d13c14f53307b8b176450e361601f337172531336d4d1493a0fc6",
"17dbbcbe9b962ef82cd74cccb47e7ea7f9bc3311b41481c658a34f88b5772e0f",
"433c22b0232a2a9e538b4edbbf3515991ae266774c3ff7def1febe618759b469",
"25c5f1b9ba02248fc2de3b53d8edba92985... | 1.533667 |
chembl:1697027 | Nc1c2c(nc3ccccc13)CCCC2 | d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002 | [
"C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21",
"COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(c2ccccc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21",
"CN1c2ccccc2C(c2ccc(N)cc2)c2ccccc21",
"CC(=O)Nc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"C[n+]1c2ccccc2c(-c2cccs2)c2ccccc21"
] | [
"6c2fbe48bafcf17c48010eeeab22871edeac1091d9d1e690d01844d9df7b5239",
"a104f17674db27f462c86d3662bec90a4a9b9683439beb5185c828a0951b6416",
"9070c743a7243ae34739c5fc9ab0004127637a769d0c266c06eafd52dbd9e6c1",
"d5a24a643d9c704077ba6733327bc357ef51fb5fd63660d91291ea5e707732a1",
"7f7638c7e702850710eb16ddbba6f45a710... | 1.659667 |
chembl:1697027 | Nc1c2c(nc3ccccc13)CCCC2 | d4b9602f5a9d0c859d99f8eb9b483b44d3c412829c70df5f693908576fbdf002 | [
"Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1O",
"C[n+]1c2ccccc2c(-c2c(O)ccc3ccccc23)c2ccccc21",
"CCCCNc1c2ccccc2[n+](C)c2ccccc12",
"Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(n2c3ccccc3c3ccccc32)c2ccccc21",
"CN1c2ccccc2C(c2cccs2)c2ccccc21",
"Cc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1"
] | [
"4b0c44f7ecfa622d948f2a4685c07537b6b2d3067de4885fab223ee021b4d64b",
"d03cc4220a9d48111345d73d9feb7d6c9a19e10b41dcb7ea355991552eb88da7",
"e90c1aa639991e57d896e49df4c2612de232b2d695e604baeceef0f8b49846d0",
"a264c4567a6f64d4f60c3de56715fddb44f7c8eb6f559bad7ce389212cff7cc3",
"312f90e08f0e2ebfe5c072eeb3da972d8e1... | 1.659667 |
chembl:1697027 | CN1c2ccccc2C(N2CCOCC2)c2ccccc21 | 840fd56d75f3710a02f5529fdf73db2ad1ab427a124bf0e1e1ec07ffdff675e8 | [
"Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1O",
"C[n+]1c2ccccc2c(-c2c(O)ccc3ccccc23)c2ccccc21",
"CCCCNc1c2ccccc2[n+](C)c2ccccc12",
"Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(n2c3ccccc3c3ccccc32)c2ccccc21",
"CN1c2ccccc2C(c2cccs2)c2ccccc21",
"Cc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1"
] | [
"4b0c44f7ecfa622d948f2a4685c07537b6b2d3067de4885fab223ee021b4d64b",
"d03cc4220a9d48111345d73d9feb7d6c9a19e10b41dcb7ea355991552eb88da7",
"e90c1aa639991e57d896e49df4c2612de232b2d695e604baeceef0f8b49846d0",
"a264c4567a6f64d4f60c3de56715fddb44f7c8eb6f559bad7ce389212cff7cc3",
"312f90e08f0e2ebfe5c072eeb3da972d8e1... | 1.619667 |
chembl:1697027 | CN1c2ccccc2C(N2CCOCC2)c2ccccc21 | 840fd56d75f3710a02f5529fdf73db2ad1ab427a124bf0e1e1ec07ffdff675e8 | [
"CN1c2ccccc2C(c2ccc(F)cc2)c2ccccc21",
"CN1c2ccccc2C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21",
"CC(=O)Nc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1",
"Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1C",
"COc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1",
"CN1c2ccccc2C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21",
"CN1c2ccccc2C(c2ccc(NC(... | [
"982fd202f164bd5870345e5cc18934180ea7f62d32815baabe3de0275985c575",
"632372068f27d17f336f4ea05d5986098cb2c3b61087a0fb1ef40c1cd8430611",
"15025a0bee1ce72d472c183a77dd43ba3bb052400f7c1bd866170d5b77d3fc09",
"c3cbd8b9f9dfc9359dfea98be11dd705e52a7d5e3365c91a3809e7556585dd98",
"0a435624cbd6c838d5aab135d9a3c002e11... | 1.619667 |
chembl:1697027 | CN1c2ccccc2C(n2cncn2)c2ccccc21 | c4e9ad542cc770a6206eba06e7242cbf9918c5c2720b228879dc65dd548d5f68 | [
"CN1c2ccccc2C(c2ccc(F)cc2)c2ccccc21",
"CN1c2ccccc2C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21",
"CC(=O)Nc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1",
"Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1C",
"COc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1",
"CN1c2ccccc2C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21",
"CN1c2ccccc2C(c2ccc(NC(... | [
"982fd202f164bd5870345e5cc18934180ea7f62d32815baabe3de0275985c575",
"632372068f27d17f336f4ea05d5986098cb2c3b61087a0fb1ef40c1cd8430611",
"15025a0bee1ce72d472c183a77dd43ba3bb052400f7c1bd866170d5b77d3fc09",
"c3cbd8b9f9dfc9359dfea98be11dd705e52a7d5e3365c91a3809e7556585dd98",
"0a435624cbd6c838d5aab135d9a3c002e11... | 1.611333 |
chembl:1697027 | CN1c2ccccc2C(n2cncn2)c2ccccc21 | c4e9ad542cc770a6206eba06e7242cbf9918c5c2720b228879dc65dd548d5f68 | [
"C[n+]1c2ccccc2c(-c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccc(F)cc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21",
"COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(c2ccccc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21",
"CN1c2ccccc2C(c2ccc(N)cc2)c2ccccc21"
] | [
"ab82fab0cfc6aef7b5ec18ac9c1186b0789ae09c602d0f5b7674ea07cfd4428a",
"49be3f8e6389070a8333887171ce2ededeae5c0678c1fa6bed91a5f1ec17275d",
"6c2fbe48bafcf17c48010eeeab22871edeac1091d9d1e690d01844d9df7b5239",
"a104f17674db27f462c86d3662bec90a4a9b9683439beb5185c828a0951b6416",
"9070c743a7243ae34739c5fc9ab00041276... | 1.611333 |
chembl:1697027 | CN1c2ccccc2C(N2CCSCC2)c2ccccc21 | a206bdccdd5727dc20d9d078396752756de1f557a7d9500f316558ff8fdbc6a3 | [
"C[n+]1c2ccccc2c(-c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccc(F)cc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21",
"COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(c2ccccc2)c2ccccc21",
"C[n+]1c2ccccc2c(-c2ccc(N)cc2)c2ccccc21",
"CN1c2ccccc2C(c2ccc(N)cc2)c2ccccc21"
] | [
"ab82fab0cfc6aef7b5ec18ac9c1186b0789ae09c602d0f5b7674ea07cfd4428a",
"49be3f8e6389070a8333887171ce2ededeae5c0678c1fa6bed91a5f1ec17275d",
"6c2fbe48bafcf17c48010eeeab22871edeac1091d9d1e690d01844d9df7b5239",
"a104f17674db27f462c86d3662bec90a4a9b9683439beb5185c828a0951b6416",
"9070c743a7243ae34739c5fc9ab00041276... | 1.611 |
chembl:1697027 | CN1c2ccccc2C(N2CCSCC2)c2ccccc21 | a206bdccdd5727dc20d9d078396752756de1f557a7d9500f316558ff8fdbc6a3 | [
"CC(=O)Nc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"C[n+]1c2ccccc2c(-c2cccs2)c2ccccc21",
"Cc1cc(-c2c3ccccc3[n+](C)c3ccccc23)cc(C)c1O",
"C[n+]1c2ccccc2c(-c2c(O)ccc3ccccc23)c2ccccc21",
"CCCCNc1c2ccccc2[n+](C)c2ccccc12",
"Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1",
"CN1c2ccccc2C(n2c3ccccc3c3ccccc32)c2ccccc21"
] | [
"4437aa9622bcbc007df774605f876daf526c6e5db0394db38b64d925c63a2185",
"c7d95fe1b539e8a7ea07e935f9422c2156ca0bed131ad275639649bb5a38508f",
"4b0c44f7ecfa622d948f2a4685c07537b6b2d3067de4885fab223ee021b4d64b",
"d03cc4220a9d48111345d73d9feb7d6c9a19e10b41dcb7ea355991552eb88da7",
"e90c1aa639991e57d896e49df4c2612de23... | 1.611 |
chembl:1759081 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1",
"CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1",
"CCCCN[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(... | [
"e5045d6478fa5ee173148c4b1d7c74d92cb398f226214c0662028258c3151d4b",
"f73092a04cac571a2585ff55ff4f7f64c42ec5dde63af888739d0ea1688605a7",
"f382f2618aafee22c6d4f4ccfe8e8411c69adad5c966778f28faf0d4152d6bf5",
"f8731033955361ee3ccd379d016ecb9571ebedcac76a39616b1e12c98f16584f",
"f4c488b372dd2aac99d85f220f3f49eec8a... | 1.607 |
chembl:1759081 | Cc1ccc(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]2C)c2c1Oc1c(C)c(O)c(N)c(=C(O)N=C3C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)O[C@@H]3C)c1=N2 | 1826912373f718c2f013b5df7c6d7b7cf6d7b59e26902733c2eb065967a7891d | [
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](OC(=O)CCCCCCC)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C... | [
"64464dd00b90206ec22963f85f5c2cd44d9a1169888089c4412400d89c8493ac",
"1b5fa8bf8c4a50e2418ed9b4c144174071b3aa6fd425c539bcd56ff75f1906f8",
"ab91e57dc0148207398eeaf279be81520549d33eb3a186a9ef0721c4133a749b",
"bd5dfc82efdd43a82512558d8db9ebb71014b17fde331ecf9d798196112fffce",
"bcfc67dcefc1231691b9e03f9ab5c2a5cf2... | 1.607 |
chembl:1759081 | CC1=C(COC(=O)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | e617d0cd772a8955f2a064231b9b1a5a5940cf014524f993ed08a12d6afbfdbe | [
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](OC(=O)CCCCCCC)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C... | [
"64464dd00b90206ec22963f85f5c2cd44d9a1169888089c4412400d89c8493ac",
"1b5fa8bf8c4a50e2418ed9b4c144174071b3aa6fd425c539bcd56ff75f1906f8",
"ab91e57dc0148207398eeaf279be81520549d33eb3a186a9ef0721c4133a749b",
"bd5dfc82efdd43a82512558d8db9ebb71014b17fde331ecf9d798196112fffce",
"bcfc67dcefc1231691b9e03f9ab5c2a5cf2... | 1.551667 |
chembl:1759081 | CC1=C(COC(=O)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | e617d0cd772a8955f2a064231b9b1a5a5940cf014524f993ed08a12d6afbfdbe | [
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]56ON[C@H](CC(=O)[C@]5(C)[C@H]4CC[C@]23C)[C@@H]6O)C1",
"C=C1C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OC)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C=C1C",
"COCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[... | [
"b387951c14a319208b1ba1e9e23b506b1e88f969cb957fd38e8d916391f8dbc5",
"1ff789b02fc74e043847373754ecf745858dd940d5fde04fad0294535a49aff8",
"e28248d6e687b9dc849f92780a1227b55ada2bc7d2c85949c61185c976cfb207",
"c3988ef4b830169da3f9f6fd57c4f264f9518d712888ba0d0fcc528616160d6b",
"27804eee7f88cd6cba7c5cd0ef2fc7c8b1a... | 1.551667 |
chembl:1759081 | CCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | a983fcd00d91871a0ab323e88da6938d928ebe3cace41655ce07a98b4b26bc0b | [
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]56ON[C@H](CC(=O)[C@]5(C)[C@H]4CC[C@]23C)[C@@H]6O)C1",
"C=C1C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OC)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C=C1C",
"COCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[... | [
"b387951c14a319208b1ba1e9e23b506b1e88f969cb957fd38e8d916391f8dbc5",
"1ff789b02fc74e043847373754ecf745858dd940d5fde04fad0294535a49aff8",
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chembl:1759081 | CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 74cbcd37c8422a0d50351840865c090c4d64b6e7ada61b3850a8c04dec420084 | [
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chembl:1759081 | CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 74cbcd37c8422a0d50351840865c090c4d64b6e7ada61b3850a8c04dec420084 | [
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chembl:1759081 | CC1=C(COC(=O)c2ccccc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | d5233ce944504acffa694a116c6a722ff7419b720684e1ef73e5bf4dff9422f0 | [
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chembl:1759081 | CC1=C(COC(=O)c2ccccc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | d5233ce944504acffa694a116c6a722ff7419b720684e1ef73e5bf4dff9422f0 | [
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chembl:1759081 | CCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CCC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 457a13742f150f5ec0ae957322093343254e2620522dda7291ab651a60e7fdcd | [
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chembl:1759081 | CCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CCC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 457a13742f150f5ec0ae957322093343254e2620522dda7291ab651a60e7fdcd | [
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"S=c1[nH]cnc2[nH]cnc12",
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"e5045d6478fa5ee173148c4b1d7c74d92cb... | 1.547 |
chembl:1759081 | CC1=C(COC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 523591cdce93791330ac0e4afec13aab437ace83107f0c8ea17fa6da6b12d640 | [
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"e5045d6478fa5ee173148c4b1d7c74d92cb... | 1.547 |
chembl:1759081 | CC1=C(COC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 523591cdce93791330ac0e4afec13aab437ace83107f0c8ea17fa6da6b12d640 | [
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chembl:1759081 | CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | ab66819150b342e0d632311bb761ee6bdeb8c5d7846cb4287b6da2ef8e6e659a | [
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chembl:1759081 | CC1=C(CO[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | ab66819150b342e0d632311bb761ee6bdeb8c5d7846cb4287b6da2ef8e6e659a | [
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chembl:1759081 | CCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 3c218be6aff4146fea8f719020ff1b8108c871e483ac8fa6b99d237c657339c1 | [
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chembl:1759081 | CCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 3c218be6aff4146fea8f719020ff1b8108c871e483ac8fa6b99d237c657339c1 | [
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chembl:1759081 | CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccoc5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 1d8a35397c217412eb36e10ba6598a8b5fa3db265370c574bcb144f7f88c32d6 | [
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"8e8ec6a247a18131dafaa5c3d7bfe55c7ba822cc35ca7dd626ec833300c5723d",
"a2eefa1d088330b9c931561368efdae213c... | 1.543333 |
chembl:1759081 | CC1=C(COC(=O)c2ccoc2)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccoc5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 | 1d8a35397c217412eb36e10ba6598a8b5fa3db265370c574bcb144f7f88c32d6 | [
"CCCCN[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O",
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CCCCCCC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O",
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H... | [
"f382f2618aafee22c6d4f4ccfe8e8411c69adad5c966778f28faf0d4152d6bf5",
"f8731033955361ee3ccd379d016ecb9571ebedcac76a39616b1e12c98f16584f",
"f4c488b372dd2aac99d85f220f3f49eec8ac2e858a1b8428504df95941426169",
"7804112aeb0bd838e7b821b1c03ca6c18d693e03308c3d20ed363eaa69be4b9e",
"1e0a35ca9058079fb3f8a9f0b524f9d11ac... | 1.543333 |
chembl:1759081 | CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccc(Br)cc5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 173e1ed80ebca01e9084bb8b7bd33ad54dd42907c0a04a70677f92c9d1ff47c5 | [
"CCCCN[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O",
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)CCCCCCC)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O",
"CCCCCCCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H... | [
"f382f2618aafee22c6d4f4ccfe8e8411c69adad5c966778f28faf0d4152d6bf5",
"f8731033955361ee3ccd379d016ecb9571ebedcac76a39616b1e12c98f16584f",
"f4c488b372dd2aac99d85f220f3f49eec8ac2e858a1b8428504df95941426169",
"7804112aeb0bd838e7b821b1c03ca6c18d693e03308c3d20ed363eaa69be4b9e",
"1e0a35ca9058079fb3f8a9f0b524f9d11ac... | 1.543333 |
chembl:1759081 | CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(=O)c5ccc(Br)cc5)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O | 173e1ed80ebca01e9084bb8b7bd33ad54dd42907c0a04a70677f92c9d1ff47c5 | [
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@]5(C=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5ON[C@@H]6CC(=O)[C@](C)([C@H]4CC[C@]23C)[C@@]5(O)[C@H]6O)C1",
"CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@H... | [
"ab91e57dc0148207398eeaf279be81520549d33eb3a186a9ef0721c4133a749b",
"bd5dfc82efdd43a82512558d8db9ebb71014b17fde331ecf9d798196112fffce",
"bcfc67dcefc1231691b9e03f9ab5c2a5cf23c8c2892ccce813348ad7b285a462",
"fc8ac1c108253f815205bee600af64469930916f253993a2921ef3a6d30cc60f",
"8e6137c1e9f8163c808f972cc48f16f3953... | 1.543333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3sccc23)s1)C1CCCCC1 | fd4a4def2dada38fddbefbddfc5a03d8070e4cdfaded3bfdae39580c2a40f655 | [
"c1ccc(Cc2c[nH]c(NC3CCCCC3)n2)cc1",
"CCc1cnc(NC(=O)CCC2CCCCC2)s1",
"O=C(Nc1ncc(Cc2cc3sccc3s2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2ccncc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccc2)s1"
] | [
"7d2309c9cd624f4929fb15363aa758bba9491a4860474a7dcc46904290843778",
"2db2eb456bc5646c0976db8d970e9c8afdcb958e6334a99854cbdd32f000706d",
"009e25610b798e4fc293c1f4b0caae4cbcc29fe31c9c4b3b70cb3b17d25dc385",
"618f7605fb2283ef1a3107df5be6b8cdf94efe71cdacea7e658233d9c5f19985",
"95868fcb3fe09a0c93e4782501fac185784... | 1.564333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3sccc23)s1)C1CCCCC1 | fd4a4def2dada38fddbefbddfc5a03d8070e4cdfaded3bfdae39580c2a40f655 | [
"c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccoc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1",
"O=C(Nc1ncc(Cc2cccc3c2CCCC3)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3nsnc23)s1",
"c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccsc23)s1"
] | [
"81fc6001a060908b04df95cf748082bf1d6da1dca352a98ee445c3877048d5be",
"8c42db1e8eb1be535ea266d2ab3c0eb3644f65cdd436c677030883a9f8efa1cf",
"471b8bffdd2be98e6ca2d42b199dd601b19c3c4a2465c149f303c219611fa785",
"de793a046feae6c9532a5f5e94474935b32f6f86394e99d8bd518179e662b0ad",
"1ccc66634d8d6a787578f496b681e8a5c32... | 1.564333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccsc23)s1)C1CCCCC1 | ae24265f132b638f990201ac7dd50c04a715fd1541824652f7feb9cf1871553d | [
"c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccoc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1",
"O=C(Nc1ncc(Cc2cccc3c2CCCC3)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3nsnc23)s1",
"c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccsc23)s1"
] | [
"81fc6001a060908b04df95cf748082bf1d6da1dca352a98ee445c3877048d5be",
"8c42db1e8eb1be535ea266d2ab3c0eb3644f65cdd436c677030883a9f8efa1cf",
"471b8bffdd2be98e6ca2d42b199dd601b19c3c4a2465c149f303c219611fa785",
"de793a046feae6c9532a5f5e94474935b32f6f86394e99d8bd518179e662b0ad",
"1ccc66634d8d6a787578f496b681e8a5c32... | 1.557333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccsc23)s1)C1CCCCC1 | ae24265f132b638f990201ac7dd50c04a715fd1541824652f7feb9cf1871553d | [
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3sccc23)s1",
"O=C(Nc1ncc(Cc2csc3ccccc23)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(CC2CCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCC3)s1",
"CCc1cnc(NC(=O)C2CCCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccnc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(C(=O)c2cccc3ccccc23)s1"
] | [
"7ea17ed9f268afed32cb4b5daccbbb3e5cffda45ce7e94079369a27acc3c976e",
"fc885ab346bd819ea53f54a5bd136408902fec58ba6de1a57b2116c80ec8c6f8",
"051eb5c5786ca5404f20c6e387b25606d4cb821fcee927c3124f9b10eda146a7",
"49f46b0f2ba6fb3d5ced93e9bbd7d28aa3fca2f6b5116820ed3a82392633996c",
"26eea866b3f16141b05b332c3852391c9f7... | 1.557333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3c2CCC3)s1)C1CCCCC1 | 1738f2f89a8c30943f3592a11a65c8392b794580f5f7f5b62266396e33611312 | [
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3sccc23)s1",
"O=C(Nc1ncc(Cc2csc3ccccc23)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(CC2CCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCC3)s1",
"CCc1cnc(NC(=O)C2CCCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccnc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(C(=O)c2cccc3ccccc23)s1"
] | [
"7ea17ed9f268afed32cb4b5daccbbb3e5cffda45ce7e94079369a27acc3c976e",
"fc885ab346bd819ea53f54a5bd136408902fec58ba6de1a57b2116c80ec8c6f8",
"051eb5c5786ca5404f20c6e387b25606d4cb821fcee927c3124f9b10eda146a7",
"49f46b0f2ba6fb3d5ced93e9bbd7d28aa3fca2f6b5116820ed3a82392633996c",
"26eea866b3f16141b05b332c3852391c9f7... | 1.554667 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3c2CCC3)s1)C1CCCCC1 | 1738f2f89a8c30943f3592a11a65c8392b794580f5f7f5b62266396e33611312 | [
"O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2cccnc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2csc3ccccc23)s1",
"c1ccc(Cc2c[nH]c(NC3CCCCC3)n2)cc1",
"CCc1cnc(NC(=O)CCC2CCCCC2)s1",
"O=C(Nc1ncc(Cc2cc3sccc3s2)s1)C1CCCCC1"
] | [
"0e81ae637901a677a8cf030f0dfbbd6ae56e9da5f1f357e126694aaf76c7f5c1",
"76d2648aef337c7698bb658854dfc77fde1f2d4c2d5e220d3d4c170c29f25f3a",
"a7d348dba409d70bbaf1f00203b29274987df6919480695b06a92679b636bfcd",
"58ef79da34168be159f80b7d4b48c925dbe33134582d36887e2efd44c0585f87",
"7d2309c9cd624f4929fb15363aa758bba94... | 1.554667 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccoc23)s1)C1CCCCC1 | ba66df3bb75a2e2791e2eec792618ef461b9ecc7a2b6032cdbdd16b29f4c495e | [
"O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2cccnc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2csc3ccccc23)s1",
"c1ccc(Cc2c[nH]c(NC3CCCCC3)n2)cc1",
"CCc1cnc(NC(=O)CCC2CCCCC2)s1",
"O=C(Nc1ncc(Cc2cc3sccc3s2)s1)C1CCCCC1"
] | [
"0e81ae637901a677a8cf030f0dfbbd6ae56e9da5f1f357e126694aaf76c7f5c1",
"76d2648aef337c7698bb658854dfc77fde1f2d4c2d5e220d3d4c170c29f25f3a",
"a7d348dba409d70bbaf1f00203b29274987df6919480695b06a92679b636bfcd",
"58ef79da34168be159f80b7d4b48c925dbe33134582d36887e2efd44c0585f87",
"7d2309c9cd624f4929fb15363aa758bba94... | 1.548667 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccoc23)s1)C1CCCCC1 | ba66df3bb75a2e2791e2eec792618ef461b9ecc7a2b6032cdbdd16b29f4c495e | [
"O=C(Nc1ncc(Cc2ccncc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccc2)s1",
"c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccoc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1"
] | [
"618f7605fb2283ef1a3107df5be6b8cdf94efe71cdacea7e658233d9c5f19985",
"95868fcb3fe09a0c93e4782501fac18578496e18a91b76568d533dc541295577",
"632ac37997510bab629e9b4f40937b6fda7c822f77b2733ecb42504a75178bfb",
"513cfa5fe24f780d50dc3f573621facf96e98d50c62e365426f156208e3d2ca4",
"81fc6001a060908b04df95cf748082bf1d6... | 1.548667 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1 | 88c20f00a6cfc68a0a309020e365ce00ce823ff61b481f47b26c0172277f8ac7 | [
"O=C(Nc1ncc(Cc2ccncc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccc2)s1",
"c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccoc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1"
] | [
"618f7605fb2283ef1a3107df5be6b8cdf94efe71cdacea7e658233d9c5f19985",
"95868fcb3fe09a0c93e4782501fac18578496e18a91b76568d533dc541295577",
"632ac37997510bab629e9b4f40937b6fda7c822f77b2733ecb42504a75178bfb",
"513cfa5fe24f780d50dc3f573621facf96e98d50c62e365426f156208e3d2ca4",
"81fc6001a060908b04df95cf748082bf1d6... | 1.547333 |
chembl:1770741 | O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1 | 88c20f00a6cfc68a0a309020e365ce00ce823ff61b481f47b26c0172277f8ac7 | [
"O=C(Nc1ncc(Cc2cccc3c2CCCC3)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3nsnc23)s1",
"c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccsc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3sccc23)s1",
"O=C(Nc1ncc(Cc2csc3ccccc23)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(CC2CCCC2)s1"
] | [
"de793a046feae6c9532a5f5e94474935b32f6f86394e99d8bd518179e662b0ad",
"1ccc66634d8d6a787578f496b681e8a5c32ccafe60fd675b39200e0d6802738f",
"b409d190cb98155c86284b3a7cbdaea924f5089b79c4e01b475698cc5db3ddcf",
"31788c84dcf048208995a71adfa3ac91570c6fc9cb3a00f096ed78003473b07e",
"7ea17ed9f268afed32cb4b5daccbbb3e5cf... | 1.547333 |
chembl:1770741 | O=C(c1cnc(NC(=O)C2CCCCC2)s1)c1cccc2ccccc12 | 6c63a46dc5162be6a4b9dcfb53dca634761656386d7f79139af0a5c23ac02544 | [
"O=C(Nc1ncc(Cc2cccc3c2CCCC3)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3nsnc23)s1",
"c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccsc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3sccc23)s1",
"O=C(Nc1ncc(Cc2csc3ccccc23)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(CC2CCCC2)s1"
] | [
"de793a046feae6c9532a5f5e94474935b32f6f86394e99d8bd518179e662b0ad",
"1ccc66634d8d6a787578f496b681e8a5c32ccafe60fd675b39200e0d6802738f",
"b409d190cb98155c86284b3a7cbdaea924f5089b79c4e01b475698cc5db3ddcf",
"31788c84dcf048208995a71adfa3ac91570c6fc9cb3a00f096ed78003473b07e",
"7ea17ed9f268afed32cb4b5daccbbb3e5cf... | 1.543333 |
chembl:1770741 | O=C(c1cnc(NC(=O)C2CCCCC2)s1)c1cccc2ccccc12 | 6c63a46dc5162be6a4b9dcfb53dca634761656386d7f79139af0a5c23ac02544 | [
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCC3)s1",
"CCc1cnc(NC(=O)C2CCCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccnc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(C(=O)c2cccc3ccccc23)s1",
"O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2cccnc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1"
] | [
"49f46b0f2ba6fb3d5ced93e9bbd7d28aa3fca2f6b5116820ed3a82392633996c",
"26eea866b3f16141b05b332c3852391c9f702c364a9f0ec1294956768bdd1583",
"b6be9af070ffb0eda1205a6b6dd051c92f5d2ada0f865ee84134b2faaf110365",
"667d16eab9542319ae7a01b09e0b3395d587366332c106b468fbba4db7189d77",
"0e81ae637901a677a8cf030f0dfbbd6ae56... | 1.543333 |
chembl:1770741 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 9594d6554481ae705e34c4725b7f3a9b5dba2473d6c5446c3e91c1b9495b2086 | [
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCC3)s1",
"CCc1cnc(NC(=O)C2CCCCC2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccnc3ccccc23)s1",
"O=C(CCC1CCCCC1)Nc1ncc(C(=O)c2cccc3ccccc23)s1",
"O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2cccnc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1"
] | [
"49f46b0f2ba6fb3d5ced93e9bbd7d28aa3fca2f6b5116820ed3a82392633996c",
"26eea866b3f16141b05b332c3852391c9f702c364a9f0ec1294956768bdd1583",
"b6be9af070ffb0eda1205a6b6dd051c92f5d2ada0f865ee84134b2faaf110365",
"667d16eab9542319ae7a01b09e0b3395d587366332c106b468fbba4db7189d77",
"0e81ae637901a677a8cf030f0dfbbd6ae56... | 1.542333 |
chembl:1770741 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 9594d6554481ae705e34c4725b7f3a9b5dba2473d6c5446c3e91c1b9495b2086 | [
"O=C(CCC1CCCCC1)Nc1ncc(Cc2csc3ccccc23)s1",
"c1ccc(Cc2c[nH]c(NC3CCCCC3)n2)cc1",
"CCc1cnc(NC(=O)CCC2CCCCC2)s1",
"O=C(Nc1ncc(Cc2cc3sccc3s2)s1)C1CCCCC1",
"O=C(Nc1ncc(Cc2ccncc2)s1)C1CCCCC1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1",
"O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1"
] | [
"58ef79da34168be159f80b7d4b48c925dbe33134582d36887e2efd44c0585f87",
"7d2309c9cd624f4929fb15363aa758bba9491a4860474a7dcc46904290843778",
"2db2eb456bc5646c0976db8d970e9c8afdcb958e6334a99854cbdd32f000706d",
"009e25610b798e4fc293c1f4b0caae4cbcc29fe31c9c4b3b70cb3b17d25dc385",
"618f7605fb2283ef1a3107df5be6b8cdf94... | 1.542333 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Br)cc2)nn1 | 74ae10c635fe4ea068eb9d0f0bc9a43214221371c5535b1751f761eb74488bc0 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccc(Br)cc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@... | [
"8339716ab210441ee1ed3c4ae85e199e01888495f1e9372394e1e0b8e6f88812",
"4e49efe861ba444e87c9866ec27d39a3254affe0cd1ef24a36890da070af251f",
"b5c31179f51ef5b1667b4fe99316726285101b105c31613adfad3af36b2e84ff",
"e215de2143c214cad7c7214a3baf8f70ad7a93a04acaf75a9d8b888747b073ce",
"57a30d1105f04c9426618c80edcb6c9a920... | 1.55 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Br)cc2)nn1 | 74ae10c635fe4ea068eb9d0f0bc9a43214221371c5535b1751f761eb74488bc0 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccn2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccn2... | [
"fd8c68b0a09ca1d1f3ea9337f97337e58698a8084c7d70f9da33544c19b02c91",
"881ebbe66ea556e7a2a4f66e142b44255bbc63d8df6c430f0d3520b5c2b07511",
"6e0ba940f4b5cacc4f23c84a25e6b941b16abc27fa77246d6ab845fa15334f65",
"22aaa0a8122a0d57d1ad23402677946ccccd54d741f6f44a49fe883f1899038f",
"4f9868fc8933eb2e2a50e3c6a6d967763f5... | 1.55 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(F)cc2)nn1 | b945efc63b13e0d36a9f395919805b66965fd70d877fc3d04ceaa2dc8a9963e1 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccn2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccn2... | [
"fd8c68b0a09ca1d1f3ea9337f97337e58698a8084c7d70f9da33544c19b02c91",
"881ebbe66ea556e7a2a4f66e142b44255bbc63d8df6c430f0d3520b5c2b07511",
"6e0ba940f4b5cacc4f23c84a25e6b941b16abc27fa77246d6ab845fa15334f65",
"22aaa0a8122a0d57d1ad23402677946ccccd54d741f6f44a49fe883f1899038f",
"4f9868fc8933eb2e2a50e3c6a6d967763f5... | 1.547667 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(F)cc2)nn1 | b945efc63b13e0d36a9f395919805b66965fd70d877fc3d04ceaa2dc8a9963e1 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccc(Cl)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccccc2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccc(Cl)cc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)... | [
"d333a833d7933eb0b5d2debe3fc3e02986f03bad3d6151aa65c3c4a9a0d00f69",
"00d4a3746c1ac82f0823c3548eaa013d161a83b704690074aa446c3ad72229df",
"a987956de28b4bb5c883bd3bd6b480ab04aaa85d57d9700be481c20af491793a",
"ca45133b86060016232ba7a6e4fb8cbfbe3b0dff02dd1c121ae1bc530a2d1127",
"f5ae0ed773262abef058e1879e066b8360b... | 1.547667 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Cl)cc2)nn1 | 6b43f4fb2f866457eb619632b8db54d08c48c00b70ff810709cb282f1ba825ce | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccc(Cl)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccccc2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccc(Cl)cc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)... | [
"d333a833d7933eb0b5d2debe3fc3e02986f03bad3d6151aa65c3c4a9a0d00f69",
"00d4a3746c1ac82f0823c3548eaa013d161a83b704690074aa446c3ad72229df",
"a987956de28b4bb5c883bd3bd6b480ab04aaa85d57d9700be481c20af491793a",
"ca45133b86060016232ba7a6e4fb8cbfbe3b0dff02dd1c121ae1bc530a2d1127",
"f5ae0ed773262abef058e1879e066b8360b... | 1.547 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Cl)cc2)nn1 | 6b43f4fb2f866457eb619632b8db54d08c48c00b70ff810709cb282f1ba825ce | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Br)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccccn2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccccc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(F)cc3)nn1)[C@@]13C... | [
"3f6621bf94c01f1dd475e448c69b1cd6bcfe3ff03609fd2530cbaa00650a34de",
"5a6298a43f769df097eefba53c24016874c3dc55bb39b668bde72e15a8017d4d",
"60baac8cfc09fd926549cf76247b6f51a5ddb5c3592906940fe338fa9513fe97",
"1e997ff82b98ddde1f8bfa4423608cc48822efa26828d55b1439e0206af65fcc",
"9207c5e9799b403205a51e0b20a78f0b9f1... | 1.547 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1 | 3a33ba794e3723358b922e8c06e39d18cafb27aa9b12afd2af4f3b6d50d63796 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(Br)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccccn2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccccc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(F)cc3)nn1)[C@@]13C... | [
"3f6621bf94c01f1dd475e448c69b1cd6bcfe3ff03609fd2530cbaa00650a34de",
"5a6298a43f769df097eefba53c24016874c3dc55bb39b668bde72e15a8017d4d",
"60baac8cfc09fd926549cf76247b6f51a5ddb5c3592906940fe338fa9513fe97",
"1e997ff82b98ddde1f8bfa4423608cc48822efa26828d55b1439e0206af65fcc",
"9207c5e9799b403205a51e0b20a78f0b9f1... | 1.546333 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1 | 3a33ba794e3723358b922e8c06e39d18cafb27aa9b12afd2af4f3b6d50d63796 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccccc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1",
"Cc1ccc(-c2cn(CC3c4c(ccc(O)c4C)[C@@H]4CC[C@@]5(C)C[C@@]34CC5=O)nn2)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(C(F)(F)F)cc3)nn1)[C@@]13CC(=O)[C@@... | [
"099a111fba998f1d5102b1cc8f12907ee771124b80a548c4f3d7801df5a1e580",
"661b27180a00b5baec4173592455574cf4769006ed148e8fba56e4e12eeb93ff",
"875fb0757c37ed5f7cf2c2a8bcf3d18c76bf5910f895b3c561ac02bf4d031db8",
"c673ffd42fcc8c793f8a0167934fd4cdc80c2e7dbe417a3c1de6814b3678e82c",
"81243b81a9ae04cbb12f959ec72c768e463... | 1.546333 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1 | 09ca19b03bbc3f19385a7dbf089d6c0ef92066ca21e901f1c57559936180f9e6 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccccc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1",
"Cc1ccc(-c2cn(CC3c4c(ccc(O)c4C)[C@@H]4CC[C@@]5(C)C[C@@]34CC5=O)nn2)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(C(F)(F)F)cc3)nn1)[C@@]13CC(=O)[C@@... | [
"099a111fba998f1d5102b1cc8f12907ee771124b80a548c4f3d7801df5a1e580",
"661b27180a00b5baec4173592455574cf4769006ed148e8fba56e4e12eeb93ff",
"875fb0757c37ed5f7cf2c2a8bcf3d18c76bf5910f895b3c561ac02bf4d031db8",
"c673ffd42fcc8c793f8a0167934fd4cdc80c2e7dbe417a3c1de6814b3678e82c",
"81243b81a9ae04cbb12f959ec72c768e463... | 1.545667 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1 | 09ca19b03bbc3f19385a7dbf089d6c0ef92066ca21e901f1c57559936180f9e6 | [
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(Cl)cc3)nn1)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccccn4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccccn3)nn1)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3",
"Cc1ccc(-c2cn(C[C@H]3c4c(ccc(OS(=O)(=O)c5ccc(C)cc5)c4C)[C@@H... | [
"7c8fc1190d5d2e0bf5326ec35adb29a9c77c393333d51778154cd7c355513e3c",
"4855fd6eaa48a7b7080da3abc48ca1a93c4f8c6424aa6a75e102986a2133f4c9",
"0a58ac6b2a50069cb22dd409446a4adbd1cb15e89976a79557d0365a8ab18e4a",
"b1e382399733d7eb78de9d66f9819c37122f6d6a1e68d94cd26e4d97a01f8598",
"f560ba8c34d720f94115ec1f8137b6754f3... | 1.545667 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(C)cc2)nn1 | c35e103e000ffe5c71363bc37415537cc5a969c1a36cde5a0839caeb6323b9ab | [
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccc(Cl)cc3)nn1)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccccn4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"Cc1c(O)ccc2c1C(Cn1cc(-c3ccccn3)nn1)[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3",
"Cc1ccc(-c2cn(C[C@H]3c4c(ccc(OS(=O)(=O)c5ccc(C)cc5)c4C)[C@@H... | [
"7c8fc1190d5d2e0bf5326ec35adb29a9c77c393333d51778154cd7c355513e3c",
"4855fd6eaa48a7b7080da3abc48ca1a93c4f8c6424aa6a75e102986a2133f4c9",
"0a58ac6b2a50069cb22dd409446a4adbd1cb15e89976a79557d0365a8ab18e4a",
"b1e382399733d7eb78de9d66f9819c37122f6d6a1e68d94cd26e4d97a01f8598",
"f560ba8c34d720f94115ec1f8137b6754f3... | 1.544333 |
chembl:1772482 | C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccc(C)cc2)nn1 | c35e103e000ffe5c71363bc37415537cc5a969c1a36cde5a0839caeb6323b9ab | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccc(Br)cc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@... | [
"8339716ab210441ee1ed3c4ae85e199e01888495f1e9372394e1e0b8e6f88812",
"4e49efe861ba444e87c9866ec27d39a3254affe0cd1ef24a36890da070af251f",
"b5c31179f51ef5b1667b4fe99316726285101b105c31613adfad3af36b2e84ff",
"e215de2143c214cad7c7214a3baf8f70ad7a93a04acaf75a9d8b888747b073ce",
"57a30d1105f04c9426618c80edcb6c9a920... | 1.544333 |
chembl:1772482 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccc2)nn1",
"Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)[C@H](Cn2cc(-c4ccc(Br)cc4)nn2)[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)cc1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@... | [
"8339716ab210441ee1ed3c4ae85e199e01888495f1e9372394e1e0b8e6f88812",
"4e49efe861ba444e87c9866ec27d39a3254affe0cd1ef24a36890da070af251f",
"b5c31179f51ef5b1667b4fe99316726285101b105c31613adfad3af36b2e84ff",
"e215de2143c214cad7c7214a3baf8f70ad7a93a04acaf75a9d8b888747b073ce",
"57a30d1105f04c9426618c80edcb6c9a920... | 1 |
chembl:1772482 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1C3Cn1cc(-c2ccccn2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1",
"C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc(Br)c(O)c(C)c1C3Cn1cc(-c2ccccn2... | [
"fd8c68b0a09ca1d1f3ea9337f97337e58698a8084c7d70f9da33544c19b02c91",
"881ebbe66ea556e7a2a4f66e142b44255bbc63d8df6c430f0d3520b5c2b07511",
"6e0ba940f4b5cacc4f23c84a25e6b941b16abc27fa77246d6ab845fa15334f65",
"22aaa0a8122a0d57d1ad23402677946ccccd54d741f6f44a49fe883f1899038f",
"4f9868fc8933eb2e2a50e3c6a6d967763f5... | 1 |
chembl:1780455 | CN(C)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(C)C)c1-c1ccc(cc1OCCN(C)C)CC2 | 600f2e76b546fe335f3913def1ddb6042802193b6636de187f59ebba4d06e324 | [
"Oc1cc2ccc1-c1c(ccc(CN3CCSCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCSCC3)c1O)CC2",
"CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCSCC3)c(O)c1-c1ccc(cc1O)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3ccc4c(c3O)-c3ccc(cc3O)CCc3ccc(O)c(c... | [
"0e3a94f6083022624fa36f71e816c7cb68a2872c1684593b1ac957a4f28eb8c8",
"0208f826834200866be4b0243853efc5cd9ee4c1e3ac9e0b865ee89f7116ebc2",
"789fc38c5f9c3f4b996ce0d73f0ac41a7cbed7c48a23dfcfa5ff0e50cdd86334",
"64cbe92b03d7525dc602b8e01ea55dd306bfeda781b614b12b47d4498f35db19",
"40d7576253aade621e559b1d9e090db4759... | 1.551333 |
chembl:1780455 | CN(C)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(C)C)c1-c1ccc(cc1OCCN(C)C)CC2 | 600f2e76b546fe335f3913def1ddb6042802193b6636de187f59ebba4d06e324 | [
"COCCN(CCOC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3cc4cc(c3O)Oc3ccc(cc3)CCc3ccc(CN5CCN(c6ccc(OC)cc6)CC5)c(O)c3-c3ccc(cc3O)CC4)CC2)cc1",
"Oc1cc2ccc1-c1c(ccc(CN3CCN(Cc4ccccc4)CC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCN(Cc4... | [
"28a24c1bcd5ebf01fcfe59f2033cfdf91c4781d12cf1040dd27e669c55b2ab1d",
"ab26d5c3a54eec415fe16a8a770b7c865b45f43afe6baa5f9a6c0e807937f9e2",
"c56ee482a30db7edafbcd59b4b23fd907d709acbad828d3b47a06392cd4742e5",
"d9aec5131e48f04c150d4684e5be154d8805544aef78f197bd25377e46449212",
"6af8b838b569134c9c6d0fa92ee1a87489d... | 1.551333 |
chembl:1780455 | c1cc2c(c(OCCN3CCCCCC3)c1)-c1ccc(cc1OCCN1CCCCCC1)CCc1ccc(OCCN3CCCCCC3)c(c1)Oc1ccc(cc1)CC2 | 7130243654cccded609fcf344535081e44cbdba0f55f5108c64bed4782fe3039 | [
"COCCN(CCOC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3cc4cc(c3O)Oc3ccc(cc3)CCc3ccc(CN5CCN(c6ccc(OC)cc6)CC5)c(O)c3-c3ccc(cc3O)CC4)CC2)cc1",
"Oc1cc2ccc1-c1c(ccc(CN3CCN(Cc4ccccc4)CC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCN(Cc4... | [
"28a24c1bcd5ebf01fcfe59f2033cfdf91c4781d12cf1040dd27e669c55b2ab1d",
"ab26d5c3a54eec415fe16a8a770b7c865b45f43afe6baa5f9a6c0e807937f9e2",
"c56ee482a30db7edafbcd59b4b23fd907d709acbad828d3b47a06392cd4742e5",
"d9aec5131e48f04c150d4684e5be154d8805544aef78f197bd25377e46449212",
"6af8b838b569134c9c6d0fa92ee1a87489d... | 1.551 |
chembl:1780455 | c1cc2c(c(OCCN3CCCCCC3)c1)-c1ccc(cc1OCCN1CCCCCC1)CCc1ccc(OCCN3CCCCCC3)c(c1)Oc1ccc(cc1)CC2 | 7130243654cccded609fcf344535081e44cbdba0f55f5108c64bed4782fe3039 | [
"O=[N+]([O-])c1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COCCN(CCOC)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(CCOC)CCOC)c(O)c1-c1ccc(cc1O)CC2",
"CC(=O)Nc1cc2cc(c1OC(C)=O)Oc1ccc(cc1)CCc1cccc(OC(C)=O)c1-c1ccc(cc1OC(C)=O)CC2",
"CC(C)(C)OC(=O)N1CCN(Cc2cc3cc(c2O)Oc2ccc(cc2)CCc2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(O... | [
"0def9e47698539de3493479d8b84c920bb6eefec0ee691d3c9de04a673a1b136",
"efb4e9016c813c39512eedf56519e691b8f4eeb19e8074d5a2e5aed22e7fa4c0",
"50182d8bb2517969c8c3c9c20c5aad443b8c0d8adfe93b9aa28541fecda11131",
"561f92bf1880ac05416fbedc9b1cc8c6695fc6396fb4ee807451c01af65f3218",
"3749661489bbaf59aeaf11e44f4a6a5217a... | 1.551 |
chembl:1780455 | CCN(CC)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(CC)CC)c1-c1ccc(cc1OCCN(CC)CC)CC2 | 8366ead2489e484fed751b78e6ce83f599eee3c8cb3f932fc39db5e2c532f09b | [
"O=[N+]([O-])c1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COCCN(CCOC)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(CCOC)CCOC)c(O)c1-c1ccc(cc1O)CC2",
"CC(=O)Nc1cc2cc(c1OC(C)=O)Oc1ccc(cc1)CCc1cccc(OC(C)=O)c1-c1ccc(cc1OC(C)=O)CC2",
"CC(C)(C)OC(=O)N1CCN(Cc2cc3cc(c2O)Oc2ccc(cc2)CCc2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(O... | [
"0def9e47698539de3493479d8b84c920bb6eefec0ee691d3c9de04a673a1b136",
"efb4e9016c813c39512eedf56519e691b8f4eeb19e8074d5a2e5aed22e7fa4c0",
"50182d8bb2517969c8c3c9c20c5aad443b8c0d8adfe93b9aa28541fecda11131",
"561f92bf1880ac05416fbedc9b1cc8c6695fc6396fb4ee807451c01af65f3218",
"3749661489bbaf59aeaf11e44f4a6a5217a... | 1.545333 |
chembl:1780455 | CCN(CC)CCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN(CC)CC)c1-c1ccc(cc1OCCN(CC)CC)CC2 | 8366ead2489e484fed751b78e6ce83f599eee3c8cb3f932fc39db5e2c532f09b | [
"Oc1cc2ccc1-c1c(ccc(CN3CCSCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCSCC3)c1O)CC2",
"CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCSCC3)c(O)c1-c1ccc(cc1O)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3ccc4c(c3O)-c3ccc(cc3O)CCc3ccc(O)c(c... | [
"0e3a94f6083022624fa36f71e816c7cb68a2872c1684593b1ac957a4f28eb8c8",
"0208f826834200866be4b0243853efc5cd9ee4c1e3ac9e0b865ee89f7116ebc2",
"789fc38c5f9c3f4b996ce0d73f0ac41a7cbed7c48a23dfcfa5ff0e50cdd86334",
"64cbe92b03d7525dc602b8e01ea55dd306bfeda781b614b12b47d4498f35db19",
"40d7576253aade621e559b1d9e090db4759... | 1.545333 |
chembl:1780455 | c1cc2c(c(OCCN3CCCCC3)c1)-c1ccc(cc1OCCN1CCCCC1)CCc1ccc(OCCN3CCCCC3)c(c1)Oc1ccc(cc1)CC2 | 242ddbd3b5ee724b635732351dadd4f1dfa476d5688a3d039155202be90d2704 | [
"Oc1cc2ccc1-c1c(ccc(CN3CCSCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCSCC3)c1O)CC2",
"CN(C)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(CN3CCSCC3)c(O)c1-c1ccc(cc1O)CC2",
"Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3ccc4c(c3O)-c3ccc(cc3O)CCc3ccc(O)c(c... | [
"0e3a94f6083022624fa36f71e816c7cb68a2872c1684593b1ac957a4f28eb8c8",
"0208f826834200866be4b0243853efc5cd9ee4c1e3ac9e0b865ee89f7116ebc2",
"789fc38c5f9c3f4b996ce0d73f0ac41a7cbed7c48a23dfcfa5ff0e50cdd86334",
"64cbe92b03d7525dc602b8e01ea55dd306bfeda781b614b12b47d4498f35db19",
"40d7576253aade621e559b1d9e090db4759... | 1.542 |
chembl:1780455 | c1cc2c(c(OCCN3CCCCC3)c1)-c1ccc(cc1OCCN1CCCCC1)CCc1ccc(OCCN3CCCCC3)c(c1)Oc1ccc(cc1)CC2 | 242ddbd3b5ee724b635732351dadd4f1dfa476d5688a3d039155202be90d2704 | [
"COCCN(CCOC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3cc4cc(c3O)Oc3ccc(cc3)CCc3ccc(CN5CCN(c6ccc(OC)cc6)CC5)c(O)c3-c3ccc(cc3O)CC4)CC2)cc1",
"Oc1cc2ccc1-c1c(ccc(CN3CCN(Cc4ccccc4)CC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCN(Cc4... | [
"28a24c1bcd5ebf01fcfe59f2033cfdf91c4781d12cf1040dd27e669c55b2ab1d",
"ab26d5c3a54eec415fe16a8a770b7c865b45f43afe6baa5f9a6c0e807937f9e2",
"c56ee482a30db7edafbcd59b4b23fd907d709acbad828d3b47a06392cd4742e5",
"d9aec5131e48f04c150d4684e5be154d8805544aef78f197bd25377e46449212",
"6af8b838b569134c9c6d0fa92ee1a87489d... | 1.542 |
chembl:1780455 | Oc1cc2ccc1-c1c(ccc(CN3CCCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCCC3)c1O)CC2 | 5e4d46df31571efec0ede4267def8101e5650fd0dabe8fe0c760e42756284f85 | [
"COCCN(CCOC)Cc1ccc2c(c1O)-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2",
"CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COc1ccc(N2CCN(Cc3cc4cc(c3O)Oc3ccc(cc3)CCc3ccc(CN5CCN(c6ccc(OC)cc6)CC5)c(O)c3-c3ccc(cc3O)CC4)CC2)cc1",
"Oc1cc2ccc1-c1c(ccc(CN3CCN(Cc4ccccc4)CC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCN(Cc4... | [
"28a24c1bcd5ebf01fcfe59f2033cfdf91c4781d12cf1040dd27e669c55b2ab1d",
"ab26d5c3a54eec415fe16a8a770b7c865b45f43afe6baa5f9a6c0e807937f9e2",
"c56ee482a30db7edafbcd59b4b23fd907d709acbad828d3b47a06392cd4742e5",
"d9aec5131e48f04c150d4684e5be154d8805544aef78f197bd25377e46449212",
"6af8b838b569134c9c6d0fa92ee1a87489d... | 1.541667 |
chembl:1780455 | Oc1cc2ccc1-c1c(ccc(CN3CCCC3)c1O)CCc1ccc(cc1)Oc1cc(cc(CN3CCCC3)c1O)CC2 | 5e4d46df31571efec0ede4267def8101e5650fd0dabe8fe0c760e42756284f85 | [
"O=[N+]([O-])c1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2",
"COCCN(CCOC)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(CCOC)CCOC)c(O)c1-c1ccc(cc1O)CC2",
"CC(=O)Nc1cc2cc(c1OC(C)=O)Oc1ccc(cc1)CCc1cccc(OC(C)=O)c1-c1ccc(cc1OC(C)=O)CC2",
"CC(C)(C)OC(=O)N1CCN(Cc2cc3cc(c2O)Oc2ccc(cc2)CCc2ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(O... | [
"0def9e47698539de3493479d8b84c920bb6eefec0ee691d3c9de04a673a1b136",
"efb4e9016c813c39512eedf56519e691b8f4eeb19e8074d5a2e5aed22e7fa4c0",
"50182d8bb2517969c8c3c9c20c5aad443b8c0d8adfe93b9aa28541fecda11131",
"561f92bf1880ac05416fbedc9b1cc8c6695fc6396fb4ee807451c01af65f3218",
"3749661489bbaf59aeaf11e44f4a6a5217a... | 1.541667 |
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