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:1495381 | Cc1cccc(C)c1OCC(C)N | 632b76be4c42a8f7107fbc16cb04a798168fa5c87a9418fc5ec52bc0de57e084 | [
"CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21",
"CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21",
"CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1",
"CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1",
"COc1ccc(-c2cc(=S)ss2)cc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1",
"CN(C)C1C(=O)C(C(N)=O)C... | [
"69f8184e6fc2c04ef9614ac93a7c86ed618ba75ebf2aa014608406774958a217",
"57fb1a5214784620c00bdac9a60437ff5063ed78313f28bfba864fac85d27a4e",
"4c7993e2d6f6ec977eddf32c1211ab4d3b4c9045c1b6acf7ed685967573e075c",
"17b51671343d928ad652ad0ebc180a9aa73a03cfdf61aeeadcef3f06c122236c",
"1226b1d39aa0c6f613f80cb135a17230108... | 1.301669 |
chembl:1495381 | Cc1cccc(C)c1OCC(C)N | 632b76be4c42a8f7107fbc16cb04a798168fa5c87a9418fc5ec52bc0de57e084 | [
"CCC(CO)NCCNC(CC)CO",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
"CCC(=O)NCCC1CCc2ccc3c(c21)CCO3",
"N[C@@H]1C[C@H]1c1ccccc1",
"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C... | [
"b4e6c0b5852caee87ab1197a2d1483d2723a640e03d4eda31f343971e5096334",
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"e916c5b5ea12521a76aff831b2e09cd13f684303270db6b5e83d68661fa533fc",
"f7240b11ddd793afc088cceaaa8722e7ee263f19e07760685918d638b6fa497e",
"ccec7aadc39f9cafe15d1e3343e70367cf3... | 1.301669 |
chembl:1495381 | CC(=O)S[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 9719cced5cd525d7e15213a381b3eb6adc21705d4b22e62f7e9c2ff16a491b7e | [
"CCC(CO)NCCNC(CC)CO",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",
"CCC(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",
"CCC(=O)NCCC1CCc2ccc3c(c21)CCO3",
"N[C@@H]1C[C@H]1c1ccccc1",
"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C... | [
"b4e6c0b5852caee87ab1197a2d1483d2723a640e03d4eda31f343971e5096334",
"714d8abb0e50edc4e2143ae9129a6ca280d6fda7c69c211a2e5a593246288ae0",
"e916c5b5ea12521a76aff831b2e09cd13f684303270db6b5e83d68661fa533fc",
"f7240b11ddd793afc088cceaaa8722e7ee263f19e07760685918d638b6fa497e",
"ccec7aadc39f9cafe15d1e3343e70367cf3... | 1.300001 |
chembl:1495381 | CC(=O)S[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 | 9719cced5cd525d7e15213a381b3eb6adc21705d4b22e62f7e9c2ff16a491b7e | [
"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
"N=C(N)NC(=O)Cc1c(Cl)cccc1Cl",
"COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3",
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC(=O)[C@... | [
"20b6f607ab288f31049f28fe1cab07969c4f330018336415df6193c4fff5a762",
"6225e7d3d93e0d5761f631695212566e7b913830fdf1bf5778285a85badb78ec",
"46030d117dde39872eacd86ec980aca6e5dec97346eb105fd1f9bd0339355a8d",
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"058fcb4401d5445aba54505b0443fbd8962... | 1.300001 |
chembl:1495381 | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 | 6f29a19c33efe45ec93e8c6138ca110ff04672a6ff5e0b0554bbf5bb23b8631b | [
"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
"N=C(N)NC(=O)Cc1c(Cl)cccc1Cl",
"COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3",
"CC(C)NCC(O)COc1cccc2[nH]ccc12",
"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC(=O)[C@... | [
"20b6f607ab288f31049f28fe1cab07969c4f330018336415df6193c4fff5a762",
"6225e7d3d93e0d5761f631695212566e7b913830fdf1bf5778285a85badb78ec",
"46030d117dde39872eacd86ec980aca6e5dec97346eb105fd1f9bd0339355a8d",
"3200e21c07d2e884bab5722a11aadfa19d7a13466dbaf6454f0ba48c30ee1e52",
"058fcb4401d5445aba54505b0443fbd8962... | 1.300001 |
chembl:1495381 | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 | 6f29a19c33efe45ec93e8c6138ca110ff04672a6ff5e0b0554bbf5bb23b8631b | [
"Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CCCN(CCC)CCc1cccc2[nH]c(O)cc12",
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1",
"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",
"CNC1(C)C2CCC(C2)C1(C)C"
] | [
"a7ccdb0038d81e046e2d53704e8eecbbcfa3f059c6e7c5e11fe77e5998f7060d",
"5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799",
"42b00860c0c45efab65b986a9dfaffc10596044dac0acc043918a15dc1e1f317",
"76cea950ade395609c1d1e8527f2bbfc1e1a47810161e75c2ebbc21b93509c1d",
"568d8466aaefbe99b131ad915e3ce7f0b92... | 1.300001 |
chembl:1495381 | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | bc29eb84366ffc8cdb3768294707208bd913c1114e4ef89e34d86acb91e9c601 | [
"Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1",
"CCN(CC)C(=S)SSC(=S)N(CC)CC",
"CCCN(CCC)CCc1cccc2[nH]c(O)cc12",
"CN(C)CCOC(C)(c1ccccc1)c1ccccn1",
"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1",
"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",
"CNC1(C)C2CCC(C2)C1(C)C"
] | [
"a7ccdb0038d81e046e2d53704e8eecbbcfa3f059c6e7c5e11fe77e5998f7060d",
"5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799",
"42b00860c0c45efab65b986a9dfaffc10596044dac0acc043918a15dc1e1f317",
"76cea950ade395609c1d1e8527f2bbfc1e1a47810161e75c2ebbc21b93509c1d",
"568d8466aaefbe99b131ad915e3ce7f0b92... | 1.300001 |
chembl:1495381 | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | bc29eb84366ffc8cdb3768294707208bd913c1114e4ef89e34d86acb91e9c601 | [
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1",
"O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C... | [
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6bd9e6c331fac8b7753245253f321f9",
"b691b59411269958e3c6ceecbe3080d10f61fa8423061f1b35e33e74549bc3e7",
"52e0226cb241cc6d570c3e007e6a2c5aa47d71489514781eb1f931623da763b3",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"274711b114d6c63d34bde87ff1c964d42eb... | 1.300001 |
chembl:1495381 | CCC1(c2ccccc2)C(=O)NCNC1=O | 6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c | [
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1",
"O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1",
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCc1cc(=O)[nH]c(=S)[nH]1",
"C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C... | [
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6bd9e6c331fac8b7753245253f321f9",
"b691b59411269958e3c6ceecbe3080d10f61fa8423061f1b35e33e74549bc3e7",
"52e0226cb241cc6d570c3e007e6a2c5aa47d71489514781eb1f931623da763b3",
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"274711b114d6c63d34bde87ff1c964d42eb... | 1.300001 |
chembl:1495381 | CCC1(c2ccccc2)C(=O)NCNC1=O | 6a5af6e5300517aede7f7335867ec96713be430c6dad8dcb0964208450c0510c | [
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"CC(S)C(=O)NCC(=O)O",
"O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1",
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12",
"COC1C(=O)C(C)C[C@... | [
"de084a80eace962af11f50895166d127d14bbe6e98e1483b224cc5913627d554",
"0897cbfe48c5ef25398f83330025a55390d755d5aabab7e9790c4ce65a4d9006",
"d6b83444958deea56ec338ef964c670bbd56cb22d403c067f927ee1218aa8682",
"a7025a9926ae033a0f9fba33e76fbe6049b75d819751aa7043840e41aef915c2",
"735fefc9cee67392e2d261d352c601d87d6... | 1.300001 |
chembl:1495381 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0 | [
"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1",
"CC(S)C(=O)NCC(=O)O",
"O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1",
"Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C",
"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12",
"COC1C(=O)C(C)C[C@... | [
"de084a80eace962af11f50895166d127d14bbe6e98e1483b224cc5913627d554",
"0897cbfe48c5ef25398f83330025a55390d755d5aabab7e9790c4ce65a4d9006",
"d6b83444958deea56ec338ef964c670bbd56cb22d403c067f927ee1218aa8682",
"a7025a9926ae033a0f9fba33e76fbe6049b75d819751aa7043840e41aef915c2",
"735fefc9cee67392e2d261d352c601d87d6... | 1.300001 |
chembl:1495381 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0 | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",
"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C",
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O",
"CN(C)CCC=C1... | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"f401d6242488c5ccb186b1b6c3098762bc2d8f15f1c17237783ff7f61553425f",
"401b7b690baef1e0f76b8b1b2064ecd34d08a2823fe8d87122ca5ca66c8b7ef4",
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"8ff4b6324a457c57c099c820716a66d348b... | 1.300001 |
chembl:1495381 | CCCN[C@H]1CCc2nc(N)sc2C1 | 995caa997d48c8dffac290fe62932a315ebc64030ec288962b284b4491c944d5 | [
"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
"COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",
"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O",
"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1",
"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C",
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O",
"CN(C)CCC=C1... | [
"4b2ffeaa43dc1d8eeea8f3e40c503c9bcb5b4e53a69e5338d0b6785e0676279e",
"f401d6242488c5ccb186b1b6c3098762bc2d8f15f1c17237783ff7f61553425f",
"401b7b690baef1e0f76b8b1b2064ecd34d08a2823fe8d87122ca5ca66c8b7ef4",
"6677521222479d853493c879a6afdec58642b5fe15455095d8162c72a5a5351d",
"8ff4b6324a457c57c099c820716a66d348b... | 1.300001 |
chembl:1495381 | CCCN[C@H]1CCc2nc(N)sc2C1 | 995caa997d48c8dffac290fe62932a315ebc64030ec288962b284b4491c944d5 | [
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1",
"CC(CS)C(=O)N1CCCC1C(=O)O",
"CC[N+](C)(C)c1cccc(O)c1",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O",
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1"
] | [
"d4adf7552f483d90fa886b8fe192106aefbbbf46ccbcd11db9d2f1a69919f3d1",
"64048eabf396d932c009a77e723c81970b27b6ee6af0e07a4e754ac9bfa02d79",
"cacc40dfb94c1bd15a052d1ac21c8be877cab5a18bd784566298aa1fcdc30e4a",
"69db1a99b58cde1b38031bcdd5dbe11b240d0f8168d1a30b378997790cab0083",
"000870d55d2ef975f98a7ff7e7724d621cc... | 1.300001 |
chembl:1495381 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 87c43cfe895b099ddcc924a6f94062288341874314f7612d14bdeeca90a4fbbf | [
"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",
"CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1",
"CC(CS)C(=O)N1CCCC1C(=O)O",
"CC[N+](C)(C)c1cccc(O)c1",
"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O",
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1"
] | [
"d4adf7552f483d90fa886b8fe192106aefbbbf46ccbcd11db9d2f1a69919f3d1",
"64048eabf396d932c009a77e723c81970b27b6ee6af0e07a4e754ac9bfa02d79",
"cacc40dfb94c1bd15a052d1ac21c8be877cab5a18bd784566298aa1fcdc30e4a",
"69db1a99b58cde1b38031bcdd5dbe11b240d0f8168d1a30b378997790cab0083",
"000870d55d2ef975f98a7ff7e7724d621cc... | 1.300001 |
chembl:1495381 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 87c43cfe895b099ddcc924a6f94062288341874314f7612d14bdeeca90a4fbbf | [
"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",
"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1",
"CC... | [
"8dbce83dd566935f922113c4138af6a44f809c29a6dfc89f043d2abc9e282776",
"33b2ee7e1ab836c2beb323136448baca8d0b525d55dc54340979975ee5a84dc3",
"e7635146e610b230254ef1fbf5fd61671a6fd53be3d78f47ec725a2b66b802d4",
"b183455d10b475926ee0306a640071529e71fe52cf7cd7f95428b8fc6210cfb1",
"f2df0801f38ad301de10f2177ce4afdfb9c... | 1.300001 |
chembl:1495381 | O=NN(CCCl)C(=O)NC1CCCCC1 | 3d67c827c0537ce397bc71ceb04575b688faf92d7ca2bf873e890c8344c8d8b0 | [
"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",
"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12",
"CC(C)CC1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12",
"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1",
"CC... | [
"8dbce83dd566935f922113c4138af6a44f809c29a6dfc89f043d2abc9e282776",
"33b2ee7e1ab836c2beb323136448baca8d0b525d55dc54340979975ee5a84dc3",
"e7635146e610b230254ef1fbf5fd61671a6fd53be3d78f47ec725a2b66b802d4",
"b183455d10b475926ee0306a640071529e71fe52cf7cd7f95428b8fc6210cfb1",
"f2df0801f38ad301de10f2177ce4afdfb9c... | 1.300001 |
chembl:1495381 | O=NN(CCCl)C(=O)NC1CCCCC1 | 3d67c827c0537ce397bc71ceb04575b688faf92d7ca2bf873e890c8344c8d8b0 | [
"COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1",
"NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1",
"Cc1cccc(Nc2ccccc2C(=O)O)c1C",
"Clc1ccccc1CN1CCc2sccc2C1",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"OCCN(CCO)c1nc(N2CCCCC2)... | [
"a2da43796b9807ddccd718a29e73ad445ca65a84a46aaa37ffdb7d65f5f316a2",
"c1ca60a25684c5a9a78fd9cab534216acb3cc1aca8bd62b350e84f4555799366",
"fb625f80bc4476c4173e355b2c0515d2cedf55e3e22bece6a56cdbca37ff8751",
"f89527be40a74e4a72baa624226cc755d59be2b0d89e85242701154b8f35c608",
"b4deb2b1185ec63d3ffd867b6a8ee957d93... | 1.300001 |
chembl:1495381 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]",
"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1",
"NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1",
"Cc1cccc(Nc2ccccc2C(=O)O)c1C",
"Clc1ccccc1CN1CCc2sccc2C1",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"OCCN(CCO)c1nc(N2CCCCC2)... | [
"a2da43796b9807ddccd718a29e73ad445ca65a84a46aaa37ffdb7d65f5f316a2",
"c1ca60a25684c5a9a78fd9cab534216acb3cc1aca8bd62b350e84f4555799366",
"fb625f80bc4476c4173e355b2c0515d2cedf55e3e22bece6a56cdbca37ff8751",
"f89527be40a74e4a72baa624226cc755d59be2b0d89e85242701154b8f35c608",
"b4deb2b1185ec63d3ffd867b6a8ee957d93... | 1.300001 |
chembl:1495381 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248 | [
"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1",
"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",
"CC(CN1c2ccccc2Sc2ccccc21)N(C)C",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC(=O)O[C@]1(C(C)=O)C... | [
"12d9d39c077d23320baf92589e2c44eb44096083421e981b229edff0ebd75790",
"a173b20c7de5c037a8ed4c0d56a318671a26269e4a1305829141587de61bab2c",
"f03edcebae74788432bd3d2126c9284dc2d3e1d09e83b928e720ba88f7556944",
"3c9fb5c79d0841be4c3bd1ead4522910967a0da7c8c9cf84a868903b38b3a9f9",
"20044d9230bda42860d08ed4a7c21b1d4df... | 1.300001 |
chembl:1495381 | CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 79640a5c404af0e86029883b68e116a1159654564c73c309d7367c34f3af7927 | [
"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",
"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1",
"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",
"CC(CN1c2ccccc2Sc2ccccc21)N(C)C",
"C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C",
"CC(=O)O[C@]1(C(C)=O)C... | [
"12d9d39c077d23320baf92589e2c44eb44096083421e981b229edff0ebd75790",
"a173b20c7de5c037a8ed4c0d56a318671a26269e4a1305829141587de61bab2c",
"f03edcebae74788432bd3d2126c9284dc2d3e1d09e83b928e720ba88f7556944",
"3c9fb5c79d0841be4c3bd1ead4522910967a0da7c8c9cf84a868903b38b3a9f9",
"20044d9230bda42860d08ed4a7c21b1d4df... | 1.300001 |
chembl:1495381 | CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 79640a5c404af0e86029883b68e116a1159654564c73c309d7367c34f3af7927 | [
"CCC(C(N)=O)N1CCCC1=O",
"COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12",
"COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2",
"CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O... | [
"5ed679d9e097b0d28a94d45b8947ca87d4a444aa5b7a4b983e2497f175fc49ce",
"8c2555ede47f3b4e3ecfd2debde69ff77c93f78620ba08e828b4a609d95404c6",
"b3d8a67962c5450c0df7e4af3d46bcd3c21cfdd7f51f59d056e840e65c77387c",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"943858a46c39f18547ef3605e1570a20fc0... | 1.300001 |
chembl:1495381 | N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | bf9a0e386a35251a8305f7269863e5c909c665a26a4603c79920d743ce98b024 | [
"CCC(C(N)=O)N1CCCC1=O",
"COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12",
"COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2",
"CC(C)C1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O... | [
"5ed679d9e097b0d28a94d45b8947ca87d4a444aa5b7a4b983e2497f175fc49ce",
"8c2555ede47f3b4e3ecfd2debde69ff77c93f78620ba08e828b4a609d95404c6",
"b3d8a67962c5450c0df7e4af3d46bcd3c21cfdd7f51f59d056e840e65c77387c",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"943858a46c39f18547ef3605e1570a20fc0... | 1.300001 |
chembl:1495381 | N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | bf9a0e386a35251a8305f7269863e5c909c665a26a4603c79920d743ce98b024 | [
"C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C",
"CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23",
"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F",
"CN1CCN2c3ncccc3Cc3ccccc3C2C1",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21",
"OC(CCN1CCCC1)(c1ccccc1)C1C... | [
"7802e211dc87cc2768a1284b7dfc61c83216efaa2c55a212174ee2aaa5d7dafa",
"5a58b7921bfacc7a3f58571f18c407c9d6d180a8f25f36f7ca7bd16c28ff8ab4",
"9594d6554481ae705e34c4725b7f3a9b5dba2473d6c5446c3e91c1b9495b2086",
"7a89e38eab49707fc73c5e0a897393d7f10a610fc293174c355e41ea9ac6cbf6",
"0e51f6835a74fcd2b8833a9c373d44d766e... | 1.300001 |
chembl:1495413 | COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O | 5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb | [
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl",
"CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1",
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1",
"CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3... | [
"921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab",
"3aa7b391169acd43fbf4e1321e9399e129e852354bd7fdb0b927d9cb8e1d317b",
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413",
"671a399507582c8e0066ca8e7838b3067c9... | 1.380467 |
chembl:1495413 | COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O | 5a8db458484525860bfe75731a8a60c90781d457209a9e7c5b827611b8b427bb | [
"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12",
"O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1",
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@H]12",
"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc... | [
"02a8dd3c9491e91699224306b082c34996ebe28496fbe144c57685cabaeb83e1",
"f84827d2f0198e89bff2b1cbdacee29bd68e0814350cb791ee0f395abacf6c5d",
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"341bc225e472cd546a4ce75c87dd80ae381... | 1.380467 |
chembl:1495413 | Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O | 6c752d7ad3820177e6a55d27cf427b83a5e9110e58130c4ab158ad77e20a354a | [
"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12",
"O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1",
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@H]12",
"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc... | [
"02a8dd3c9491e91699224306b082c34996ebe28496fbe144c57685cabaeb83e1",
"f84827d2f0198e89bff2b1cbdacee29bd68e0814350cb791ee0f395abacf6c5d",
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"341bc225e472cd546a4ce75c87dd80ae381... | 1.378808 |
chembl:1495413 | Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O | 6c752d7ad3820177e6a55d27cf427b83a5e9110e58130c4ab158ad77e20a354a | [
"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1",
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1",
"CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n... | [
"7c228b3ecc3dd8c91b25789a3a033fd555fb46967d5f8f2c858536f647e5ac65",
"9ce10a81c7cc715100eba7b7dc4f28b847efb2f9bca6f743fc0674ef11b3a66a",
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"9ad39213023c715a170cae407df4c90787d... | 1.378808 |
chembl:1495413 | Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 | 6b0b3bce0328c156687e02bcdf8df5235cc09907217e3854f4733d6482899a60 | [
"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1",
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1",
"CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n... | [
"7c228b3ecc3dd8c91b25789a3a033fd555fb46967d5f8f2c858536f647e5ac65",
"9ce10a81c7cc715100eba7b7dc4f28b847efb2f9bca6f743fc0674ef11b3a66a",
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"9ad39213023c715a170cae407df4c90787d... | 1.338805 |
chembl:1495413 | Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 | 6b0b3bce0328c156687e02bcdf8df5235cc09907217e3854f4733d6482899a60 | [
"C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1",
"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1OC",
"O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1",
"CS(=O)(=O)... | [
"36721cafa52d8c071908b829c1149ad2634a9e4247e48876bb7d2951f309cb2d",
"dd37700cb76211518de702714b12259c250ddbe88c957731dc869022a5208378",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"76712d37ae8ef68e3700a42d675b244fe77eabb8d084042f731863ea60a3387b",
"86c36353b21ff757eb61f2de1d92445a6a3... | 1.338805 |
chembl:1495413 | NCCCC(O)(P(=O)(O)O)P(=O)(O)O | eb967d85adbb6e5160031dae798cc5785f570dad478c505124b669ebfb132b1b | [
"C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1",
"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1",
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1OC",
"O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1",
"CS(=O)(=O)... | [
"36721cafa52d8c071908b829c1149ad2634a9e4247e48876bb7d2951f309cb2d",
"dd37700cb76211518de702714b12259c250ddbe88c957731dc869022a5208378",
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"76712d37ae8ef68e3700a42d675b244fe77eabb8d084042f731863ea60a3387b",
"86c36353b21ff757eb61f2de1d92445a6a3... | 1.333805 |
chembl:1495413 | NCCCC(O)(P(=O)(O)O)P(=O)(O)O | eb967d85adbb6e5160031dae798cc5785f570dad478c505124b669ebfb132b1b | [
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O",
"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"CN(C)CCCN1c2ccccc2Sc2ccccc21",
"OCCN1CCN(CCCN2c3ccccc3Sc... | [
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"f4031995dd480eed2f55b47c998bcb89c0e35c45a18f54942e05554b57cade9e",
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139",
"4fb5a694f537eaa644ee14b8c75a8efda7f... | 1.333805 |
chembl:1495413 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",
"CCCCc1cc2ccccc2c(OCCN(C)C)n1",
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O",
"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"CN(C)CCCN1c2ccccc2Sc2ccccc21",
"OCCN1CCN(CCCN2c3ccccc3Sc... | [
"fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab",
"f4031995dd480eed2f55b47c998bcb89c0e35c45a18f54942e05554b57cade9e",
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139",
"4fb5a694f537eaa644ee14b8c75a8efda7f... | 1.33047 |
chembl:1495413 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | 5c26f9cdcaa210c806372e8befe94280dc53c1a164968fb11bdb15d667a508c9 | [
"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1",
"CNCCCC1c2ccccc2C=Cc2ccccc21",
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1",
"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)C... | [
"c116d02c14d941131ab30382688c00013182d256e8c94348c203722dc64d3215",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"3a8207c0c0b4eb20de9931882a35c6e8d47c08c12df41a0fed10d704064e851f",
"01affab0e63168cb71e441a78c7c75e0b533808dfb6074cea1b8541b274e2ddd",
"213d6361768db9e5ab07e0a7b441652d371... | 1.33047 |
chembl:1495413 | CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1 | ad030058b342fc09e2f2cd8b11bdbadeb2aa0f4b331ff6c833be9ea691a2abeb | [
"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1",
"CNCCCC1c2ccccc2C=Cc2ccccc21",
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1",
"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)C... | [
"c116d02c14d941131ab30382688c00013182d256e8c94348c203722dc64d3215",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"3a8207c0c0b4eb20de9931882a35c6e8d47c08c12df41a0fed10d704064e851f",
"01affab0e63168cb71e441a78c7c75e0b533808dfb6074cea1b8541b274e2ddd",
"213d6361768db9e5ab07e0a7b441652d371... | 1.312141 |
chembl:1495413 | CC(C)C[C@@H]1[C@H](c2ccccc2)OC(=O)N1CCCN1CCCCCC1 | ad030058b342fc09e2f2cd8b11bdbadeb2aa0f4b331ff6c833be9ea691a2abeb | [
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1",
"CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C",
"O=C1NC2CCC... | [
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"166903f7a5cf639eedeace55c6baf4b6dbb26f0b3e16f29482526b34bbf2f744",
"0441d6fbab032db862ea7f1c80dc9f2e7952d0a5538644d2b3ce34282fa7d072",
"1bcc1175c5987b60cf96530b40d1a5a0456e9e9d6dbddaf17724a1f1fa6a7e19",
"883c68c75ff4f0956517f5495e2205a47bc... | 1.312141 |
chembl:1495413 | C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | 369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009 | [
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1",
"CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C",
"O=C1NC2CCC... | [
"d9fdab810753d75789cf93ec8dfde800ae745bffb8e8df43ddd30ad316d4ca61",
"166903f7a5cf639eedeace55c6baf4b6dbb26f0b3e16f29482526b34bbf2f744",
"0441d6fbab032db862ea7f1c80dc9f2e7952d0a5538644d2b3ce34282fa7d072",
"1bcc1175c5987b60cf96530b40d1a5a0456e9e9d6dbddaf17724a1f1fa6a7e19",
"883c68c75ff4f0956517f5495e2205a47bc... | 1.308807 |
chembl:1495413 | C[C@]1(Cn2ccnn2)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O | 369f7e317476748d94b4b88894938c8911543005a64f418d630d7d469db7d009 | [
"CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21",
"COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C",
"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1",
"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"COc1ccc(CCN2CCC(Nc3nc4c... | [
"c41359fc385eb52ebffdb3e7c5cdb5b0cfcb635d377c5b6128a53f5e11294001",
"1ae54970fc6d266ff86b295d0e69f6e3c14e494eaf77924b28341ace594a5c28",
"d0c1107c68480785dd5e2c60d3f6f6ee637e4388ee6edee5ec3702b0fb2106af",
"9f966e22485af24d6003f3aebb0e8be00647f2d378704a1266e45b63e45263c6",
"ff2eba9112c8b8a0de54154c7434fa1a2e0... | 1.308807 |
chembl:1495413 | CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 | ee0e3520c87c78a9fede761f90a58753e93401cb351f5d5d49703cc620e2a94d | [
"CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21",
"COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C",
"CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1",
"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1",
"COc1ccc(CCN2CCC(Nc3nc4c... | [
"c41359fc385eb52ebffdb3e7c5cdb5b0cfcb635d377c5b6128a53f5e11294001",
"1ae54970fc6d266ff86b295d0e69f6e3c14e494eaf77924b28341ace594a5c28",
"d0c1107c68480785dd5e2c60d3f6f6ee637e4388ee6edee5ec3702b0fb2106af",
"9f966e22485af24d6003f3aebb0e8be00647f2d378704a1266e45b63e45263c6",
"ff2eba9112c8b8a0de54154c7434fa1a2e0... | 1.303801 |
chembl:1495413 | CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 | ee0e3520c87c78a9fede761f90a58753e93401cb351f5d5d49703cc620e2a94d | [
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C",
"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1",
"Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1",
"CNCC[C@@H](Oc1ccccc1C)c1ccccc1",
"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O... | [
"12bc0626435b73cf2f84b7fc02bc013426e9a7da78f485d81e77d8d6604821fc",
"28c3efa414f892235a0adc033496d70bcacd7185ce69161e6c404142944f97f6",
"2040118db55a1c7aada15e5953234a3f845c8c89e570f26c4b6d571ccf7df11a",
"48ae32f750d918940ad4128309735154c94836f5ae2357eb2e389387a2ffaa4c",
"77fdefa2cc106c612a7feae352af002c5c2... | 1.303801 |
chembl:1495413 | C[C@H]1O[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(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C",
"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1",
"Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1",
"CNCC[C@@H](Oc1ccccc1C)c1ccccc1",
"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O... | [
"12bc0626435b73cf2f84b7fc02bc013426e9a7da78f485d81e77d8d6604821fc",
"28c3efa414f892235a0adc033496d70bcacd7185ce69161e6c404142944f97f6",
"2040118db55a1c7aada15e5953234a3f845c8c89e570f26c4b6d571ccf7df11a",
"48ae32f750d918940ad4128309735154c94836f5ae2357eb2e389387a2ffaa4c",
"77fdefa2cc106c612a7feae352af002c5c2... | 1.303801 |
chembl:1495413 | C[C@H]1O[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(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 53ce46e399eb4faf3b02e9ced2b3c2f04c53c8076c76ee22b976878b939e574d | [
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1",
"CCCCC[C@H](O)C=C[C@@H]1C(CC=CCCCC(=O)O)C(=O)C[C@H]1O",
"Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12",
"CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1",
"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1",
... | [
"d9d0c4def1475a1bbe0231f2c98d9b26c408232a4e2860f072e7daa251f66f46",
"21a211c67431d4cc3cd870fe02cedf8fb772058c3f701c7a99c4ed6f722602d3",
"c19236964460393dacbada5cef492dcc19602ae21a178bcf48e62b56d273d8a9",
"d06ec87f2387814753eae97c9fb7b6266bef4c827bb86694e406486071c8256b",
"7adf4a9c9a7cf7622dea237817cb6e05408... | 1.303801 |
chembl:1495413 | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | 0638e613233765c66a58fe5266e1586690357406493c663640530b81ff9f62e8 | [
"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12",
"CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1",
"CCCCC[C@H](O)C=C[C@@H]1C(CC=CCCCC(=O)O)C(=O)C[C@H]1O",
"Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12",
"CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1",
"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1",
... | [
"d9d0c4def1475a1bbe0231f2c98d9b26c408232a4e2860f072e7daa251f66f46",
"21a211c67431d4cc3cd870fe02cedf8fb772058c3f701c7a99c4ed6f722602d3",
"c19236964460393dacbada5cef492dcc19602ae21a178bcf48e62b56d273d8a9",
"d06ec87f2387814753eae97c9fb7b6266bef4c827bb86694e406486071c8256b",
"7adf4a9c9a7cf7622dea237817cb6e05408... | 1.296762 |
chembl:1495413 | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O | 0638e613233765c66a58fe5266e1586690357406493c663640530b81ff9f62e8 | [
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"CC(C)(F)CC(N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1",
"COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O... | [
"36e9f102affc019cf920c549f587e6e8f2645890acf12edf7334c7a505b26cf4",
"97aa5b10893230615591383570499144c8c97131a3546c6af41949d756d589a2",
"5974cfaa759b178de8d8a6cd6ce1c641ddd12453472865c94e21e21c87d11919",
"dfdf589822e1e1913dfd5f000f9ede6e36ad45780a6a729a43dfa9172749356a",
"01e35897bcf86c19b6a0d2554734bf7bcd0... | 1.296762 |
chembl:1495413 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1",
"CC(C)(F)CC(N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1",
"COC1C(=O)C(C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](OCCO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O... | [
"36e9f102affc019cf920c549f587e6e8f2645890acf12edf7334c7a505b26cf4",
"97aa5b10893230615591383570499144c8c97131a3546c6af41949d756d589a2",
"5974cfaa759b178de8d8a6cd6ce1c641ddd12453472865c94e21e21c87d11919",
"dfdf589822e1e1913dfd5f000f9ede6e36ad45780a6a729a43dfa9172749356a",
"01e35897bcf86c19b6a0d2554734bf7bcd0... | 1.293803 |
chembl:1495413 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1 | 6c94c7a862e23337642c7eef92a7226b9b6a98e991c2bebba492b36c17e5d4a3 | [
"Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1",
"CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1",
"CC(CC1c2ccccc2CCc2ccccc21)CN(C)C",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1"
] | [
"58f2c657ec4c58f4b67608d0bbff6dae22880c4d8b43f077d683f9002060b61c",
"8a8abcd6db5cf1038bc576b509e1edcf53335c18afc2e2933c2c6400b8d060d6",
"f4a22a443a115bd3234de9abd4375effcf0f4809e913904cd828bb4b8a558a49",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"46cc11ce529a442afff7b80ebd73fc28991... | 1.293803 |
chembl:1495413 | 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 | [
"Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1",
"CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2",
"Cc1ccccc1C(OCCN(C)C)c1ccccc1",
"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1",
"CC(CC1c2ccccc2CCc2ccccc21)CN(C)C",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1"
] | [
"58f2c657ec4c58f4b67608d0bbff6dae22880c4d8b43f077d683f9002060b61c",
"8a8abcd6db5cf1038bc576b509e1edcf53335c18afc2e2933c2c6400b8d060d6",
"f4a22a443a115bd3234de9abd4375effcf0f4809e913904cd828bb4b8a558a49",
"01dbda92f3f7299697cdfaf868e94591ca9676ff213681c949848b88f1d6f0bb",
"46cc11ce529a442afff7b80ebd73fc28991... | 1.293803 |
chembl:1495413 | 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 | [
"CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1",
"O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl",
"CC... | [
"1f723f2d0fa30ad231080291d754db0d09ca0d92b001922159554b774c4b51f0",
"3bbc92e1cebb6839ff220cdc496eddd7961ffee9de1c42351bc2ccacf1f5a84d",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"727a9d54f09b8b94ddf2902aa369c2c88f7ebc480246eea9b6e5a45ea87ae0ec",
"57d7a388b77dab3719934ccf8372bb4b85b... | 1.293803 |
chembl:1495413 | COC(=O)C1=C(C)N=C(C)C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 | 2d7e1ee8d01a5cf5874415cbc1b0639f20bc62508fe895b6feb4d7d9b6d50c1c | [
"CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1",
"CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1",
"O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21",
"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl",
"CC... | [
"1f723f2d0fa30ad231080291d754db0d09ca0d92b001922159554b774c4b51f0",
"3bbc92e1cebb6839ff220cdc496eddd7961ffee9de1c42351bc2ccacf1f5a84d",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"727a9d54f09b8b94ddf2902aa369c2c88f7ebc480246eea9b6e5a45ea87ae0ec",
"57d7a388b77dab3719934ccf8372bb4b85b... | 1.292136 |
chembl:1495413 | COC(=O)C1=C(C)N=C(C)C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 | 2d7e1ee8d01a5cf5874415cbc1b0639f20bc62508fe895b6feb4d7d9b6d50c1c | [
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1",
"CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1",
"CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1",
"CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1cccc... | [
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413",
"671a399507582c8e0066ca8e7838b3067c904000a3586a1a4c92408e3ac597e3",
"e1237382e9c360da0cbc54f0856b1f02f55ace54bd018b5355ab2def6fc473f6",
"5fae8445db755d6e0feb411aa03402bfdb4... | 1.292136 |
chembl:1495413 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 5acda16cb277c39c304264a8998b93023328b939d55aaae2bb19d9b80c4e63b6 | [
"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",
"CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1",
"CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1",
"CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1",
"CC[C@H](OC(C)=O)C(C[C@@H](C)NC)(c1ccccc1)c1cccc... | [
"7938ccd3b1a1dba34ddceeacd785f4ecc6086f57b2e372c5cdda461e885e84ef",
"c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413",
"671a399507582c8e0066ca8e7838b3067c904000a3586a1a4c92408e3ac597e3",
"e1237382e9c360da0cbc54f0856b1f02f55ace54bd018b5355ab2def6fc473f6",
"5fae8445db755d6e0feb411aa03402bfdb4... | 1.288804 |
chembl:1495413 | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 5acda16cb277c39c304264a8998b93023328b939d55aaae2bb19d9b80c4e63b6 | [
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@H]12",
"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1",
"COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C",
... | [
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"341bc225e472cd546a4ce75c87dd80ae38186b79918c3f417e0e7eef6bbebcd8",
"e66165daabc153c0f74575e20c0c5c5136d31bbf27e6c8b9148e592bebd47b97",
"2981af91af95f13595b253e153426aad40b... | 1.288804 |
chembl:1495413 | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | ce9cf1a81e695b491247ea59ecaf635e279e45f3af2f35d3d4e66cc3a89f8efd | [
"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2",
"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1",
"C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@H]12",
"NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1",
"COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C",
... | [
"50d2c89aa143ded1cd32e1a0a33b7f85d28bdf911f421c20b96b14eca13a78a3",
"990ec687284f7c7df22bd943d79752f52df6c4bf00f2342f4c54b911a8825676",
"341bc225e472cd546a4ce75c87dd80ae38186b79918c3f417e0e7eef6bbebcd8",
"e66165daabc153c0f74575e20c0c5c5136d31bbf27e6c8b9148e592bebd47b97",
"2981af91af95f13595b253e153426aad40b... | 1.288804 |
chembl:1495413 | CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | ce9cf1a81e695b491247ea59ecaf635e279e45f3af2f35d3d4e66cc3a89f8efd | [
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1",
"CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1",
"CCCCOc1cc(C(=O)NCCN(CC)CC)... | [
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"9ad39213023c715a170cae407df4c90787daf9b31c4608fe798aac46fd71d8f1",
"7caa88849ad12d49f2e5d45b9a52f40ae9e0a39e0bacf3f392fc46b77a3c925d",
"1008d7eabf1f748c826aa86ec0b447abc2f... | 1.288804 |
chembl:1495413 | CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | cb28697f21a6adc4d25eb6ce4dd572686fa1e17373feb025b95bde88a6a5a73a | [
"O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1",
"CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1",
"CCCCOc1cc(C(=O)NCCN(CC)CC)... | [
"5446fe4235f401221b5f21a5b86398830713cac9adf87e01e93d3d26b93441b1",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"9ad39213023c715a170cae407df4c90787daf9b31c4608fe798aac46fd71d8f1",
"7caa88849ad12d49f2e5d45b9a52f40ae9e0a39e0bacf3f392fc46b77a3c925d",
"1008d7eabf1f748c826aa86ec0b447abc2f... | 1.287138 |
chembl:1495413 | CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C | cb28697f21a6adc4d25eb6ce4dd572686fa1e17373feb025b95bde88a6a5a73a | [
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1OC",
"O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"CN1CCC(OC(c2ccccc2)c2ccccc2)CC1",
"Cc1nc(... | [
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"76712d37ae8ef68e3700a42d675b244fe77eabb8d084042f731863ea60a3387b",
"86c36353b21ff757eb61f2de1d92445a6a3c6046371587334c6861cc3a308e15",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"c9dc1676aa0893fb1901852ea0d3ec92342... | 1.287138 |
chembl:1495413 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"CN(C)CCCN1c2ccccc2CCc2ccccc21",
"COC(=O)C1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1OC",
"O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",
"CN1CCC(OC(c2ccccc2)c2ccccc2)CC1",
"Cc1nc(... | [
"7b7f78b53f36f8fd1e40b42a744aad2b4dd26be06e7cb7ca9c6da2b49a03a61d",
"76712d37ae8ef68e3700a42d675b244fe77eabb8d084042f731863ea60a3387b",
"86c36353b21ff757eb61f2de1d92445a6a3c6046371587334c6861cc3a308e15",
"76003f2212a5de6157ea8a8a92024a61a7b3b368a2b855bc88f6a631cdec4bba",
"c9dc1676aa0893fb1901852ea0d3ec92342... | 1.285844 |
chembl:1495413 | [O-][n+]1ccccc1SSc1cccc[n+]1[O-] | 03b318291766bb54d2af5bcfcd934b7e9f049429ac9b99d4c958142005fb6279 | [
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O",
"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"CN(C)CCCN1c2ccccc2Sc2ccccc21",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccc... | [
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139",
"4fb5a694f537eaa644ee14b8c75a8efda7f9202e31d42f817981befee20b428f",
"1d30fe117c414b33c7ad6448f9bb5bc45db71d92dfa5ad32b5daa3c42ce4698a",
"a4f9cc7ed28069de3598b3d7de623c8bab5... | 1.285844 |
chembl:1495413 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5",
"O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O",
"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"CN(C)CCCN1c2ccccc2Sc2ccccc21",
"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccc... | [
"9a7aa116d712d919a209545ce8e2405fa355a0d710a40a40d63838b550bd882f",
"1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139",
"4fb5a694f537eaa644ee14b8c75a8efda7f9202e31d42f817981befee20b428f",
"1d30fe117c414b33c7ad6448f9bb5bc45db71d92dfa5ad32b5daa3c42ce4698a",
"a4f9cc7ed28069de3598b3d7de623c8bab5... | 1.283804 |
chembl:1495413 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1",
"CNCCCC1c2ccccc2C=Cc2ccccc21",
"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12",
"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1",
"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1",
"CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c... | [
"3a8207c0c0b4eb20de9931882a35c6e8d47c08c12df41a0fed10d704064e851f",
"01affab0e63168cb71e441a78c7c75e0b533808dfb6074cea1b8541b274e2ddd",
"213d6361768db9e5ab07e0a7b441652d3714373f4e8c881959c8a34901757bf0",
"ed9181751e8ab33a33bc4cb8dd372e4a64c836cd28497dc31649eb8e4f22d6d0",
"2e61b4ad86623e744971e4187384008c774... | 1.283804 |
chembl:1516687 | N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12 | a383a247e210cd4aab27c5c7e127cc19bb886344c968cb86305a3daf3681ab11 | [
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C",
"CC#CCn1c(N2CCN3CCC[C@H]3C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCC[C@@H](NC(C)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3C)n(C)c2=... | [
"819728fb1f621320f5b748873ad6ca654d5fe5b3868fa8fbb5cfc0fa1aa3eb60",
"532227d7f5d728dd1ad156b0444b8116b1e833cb6a30074ca10746363e7b416d",
"44b2ca60bae1d9d0b0c343be45ab0a11785e7760a6a48499f04071b92666875c",
"8d32dde96081eaf8ab8306167db6d586901dd41a4a33277464c8025e74171192",
"1ad13be722b577e71911c4ca5ea36379f38... | 1.691 |
chembl:1516687 | N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12 | a383a247e210cd4aab27c5c7e127cc19bb886344c968cb86305a3daf3681ab11 | [
"CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C",
"CC#CCn1c(NCC(N)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n... | [
"b6ad9c21673331c19668b64f8320708e79a49ccb26249b3b1adcd05083263777",
"2d3e51bff2f778bf07f7c87dad279cc1d97ad7b91809d38327ddfbe5a831d704",
"51565922c54f5f0dd59f702f5c5b88cfef81d1ad7fef1f74f960eba3142206aa",
"4b6c6b1b997678801c535eb9d7ae48783feff17d04fe943459c2a54f6401a685",
"8ac9354d150dfedea3bf468457a939ddd2a... | 1.691 |
chembl:1516687 | CC(C)C(N)C(=O)N1CCC[C@H]1B(O)O | cc5bb237577cab4c0800d43ee8e10a2e2e475e409c87c2c4bf99f48315bd9b0f | [
"CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C",
"CC#CCn1c(NCC(N)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1ccncc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n... | [
"b6ad9c21673331c19668b64f8320708e79a49ccb26249b3b1adcd05083263777",
"2d3e51bff2f778bf07f7c87dad279cc1d97ad7b91809d38327ddfbe5a831d704",
"51565922c54f5f0dd59f702f5c5b88cfef81d1ad7fef1f74f960eba3142206aa",
"4b6c6b1b997678801c535eb9d7ae48783feff17d04fe943459c2a54f6401a685",
"8ac9354d150dfedea3bf468457a939ddd2a... | 1.647 |
chembl:1516687 | CC(C)C(N)C(=O)N1CCC[C@H]1B(O)O | cc5bb237577cab4c0800d43ee8e10a2e2e475e409c87c2c4bf99f48315bd9b0f | [
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cncn3)cc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C",
"CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C",
"COc1nc(Cn2c(=O)c3c... | [
"5a61123b7de4a86aecc0c04ceff452c52d05712cc8ced245aa1c6264a19731fe",
"7201386787e1787cc9cfa8f5bd1ac5e5437c1fa5a6ef839cf49310d6f37a9e38",
"629800c9fd7b25a4a9a631988900bfdd3f02012330ed41f5d9ef1c4336a9afd6",
"e4913959c6be0a247ff39b59e76ac0e29d4c7a92f4e97f9582bba981829be9f5",
"1e2ea28fe17b420680fbbe3d41b73ce8722... | 1.647 |
chembl:1516687 | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 6ab2f2c944bbbc80c97bf2a97ed99a0a050580002ac4fd7e2447199c16d0575b | [
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cncn3)cc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C",
"CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"Cn1c(N2CCNC(=O)C2)nc2c1c(=O)[nH]c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C",
"COc1nc(Cn2c(=O)c3c... | [
"5a61123b7de4a86aecc0c04ceff452c52d05712cc8ced245aa1c6264a19731fe",
"7201386787e1787cc9cfa8f5bd1ac5e5437c1fa5a6ef839cf49310d6f37a9e38",
"629800c9fd7b25a4a9a631988900bfdd3f02012330ed41f5d9ef1c4336a9afd6",
"e4913959c6be0a247ff39b59e76ac0e29d4c7a92f4e97f9582bba981829be9f5",
"1e2ea28fe17b420680fbbe3d41b73ce8722... | 1.622667 |
chembl:1516687 | CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 6ab2f2c944bbbc80c97bf2a97ed99a0a050580002ac4fd7e2447199c16d0575b | [
"CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)C)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C",
"CC#CCn1c(N2CCN3CCC[C@H]3C... | [
"b35f8ce2473ebed13eb17e5dfcaa46bf6b4fa9e7f62e7a094c397a8205b0ac7d",
"ee82fc91cf723226611e86e276b6ac928ba4893e646fa9773f6f2dcff85edc22",
"7b1535feb01cf3908f43968f36a86d8a222a9da1c547791e1e42fec99c3d4d53",
"819728fb1f621320f5b748873ad6ca654d5fe5b3868fa8fbb5cfc0fa1aa3eb60",
"532227d7f5d728dd1ad156b0444b8116b1e... | 1.622667 |
chembl:1516687 | CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | bcf6eb89fa6b4241badb9a5e7458f7198e2f8f5fae05a97d7f25bc39d3f56ade | [
"CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)C)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C",
"CC#CCn1c(N2CCNC(=O)C2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ccccc3c1)c(=O)n2C",
"CC#CCn1c(N2CCN3CCC[C@H]3C... | [
"b35f8ce2473ebed13eb17e5dfcaa46bf6b4fa9e7f62e7a094c397a8205b0ac7d",
"ee82fc91cf723226611e86e276b6ac928ba4893e646fa9773f6f2dcff85edc22",
"7b1535feb01cf3908f43968f36a86d8a222a9da1c547791e1e42fec99c3d4d53",
"819728fb1f621320f5b748873ad6ca654d5fe5b3868fa8fbb5cfc0fa1aa3eb60",
"532227d7f5d728dd1ad156b0444b8116b1e... | 1.612667 |
chembl:1516687 | CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | bcf6eb89fa6b4241badb9a5e7458f7198e2f8f5fae05a97d7f25bc39d3f56ade | [
"COc1nc(Cn2c(=O)c3c(nc(N4CCNC(=O)C4)n3C)n(C)c2=O)nc2ccccc12",
"CC#CCn1c(NCCNC(C)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(-n3cccn3)cc1)c(=O)n2C",
"CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",
"CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1csc(CO)n1)c(=O)n2C",
"CC#CCn1... | [
"1ad13be722b577e71911c4ca5ea36379f380f2a6eee2f2dbe986dd54bafa0a32",
"5313b01852f21ddb57477396e7afc2f59960ae904425e205e3630332a8f432eb",
"c47515762965cf93b84cb556afb53117502fe9312cd5d11a69e24a411cc35072",
"b6ad9c21673331c19668b64f8320708e79a49ccb26249b3b1adcd05083263777",
"2d3e51bff2f778bf07f7c87dad279cc1d97... | 1.612667 |
chembl:1520429 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1",
"CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])C1=C(c2ccccc2Cl)c2c(c(O)c3ccccc3c2O)OC1",
"Cc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1",
"CC1(C)Cc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"CC1(C)CCc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c... | [
"492abf8ad82126f1b0bd4087f5406a13d5275785e0017fe40fdf2d19e8115c13",
"d2520cd6adbcd246fa63aea26606d3b348131689373a68887dda87de1c1dfbf6",
"14fc33a47a81bc80ba713aa6384a6c6074d73945faf4738d041fba12f746e7f5",
"5003aef5cfd4e779a09d5f443160de837a54f5e8387fce8f4994e8ef1f2dae78",
"9a5f61b76767c859d7d5c3ca6b017417ff7... | 1.592333 |
chembl:1520429 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"COc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1OC",
"O=[N+]([O-])C1=C(c2ccco2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",... | [
"31f07ee173e44466e6abbf15f9826826b71a125882c9826f77ba7ee5f5f97f0a",
"040fe17ae3e7213db67cd8142bac98029afc55f422df37f15795422a6386e89e",
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02... | 1.592333 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 | 34fea05d4a9cb9b0d5280677928960da035aab2bef4712be6dc1c5c9d3737105 | [
"COc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1OC",
"O=[N+]([O-])C1=C(c2ccco2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",... | [
"31f07ee173e44466e6abbf15f9826826b71a125882c9826f77ba7ee5f5f97f0a",
"040fe17ae3e7213db67cd8142bac98029afc55f422df37f15795422a6386e89e",
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02... | 1.588333 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 | 34fea05d4a9cb9b0d5280677928960da035aab2bef4712be6dc1c5c9d3737105 | [
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1I",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1Br",
"O=[N+]([O-])C1=C(c2cccs2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc3ccccc23)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccccc2[N+](=O)[O-])c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc(Br)c2)c2c(... | [
"82a20ff0a87b2b67fec77f5977f687e425babebc3d2aee00c117b70367e4fc23",
"df6e836372c31cd1c6b968b2c603e3688ea48bbee877bdd4971f7f1e83363c58",
"a09a28d5e3fb8cd2a9f5bc249beeddeb0687fb2d3b393830843769d8ba916c4d",
"2ad68efe0a823df7b5d2af61d51e2c10c9c199578334f64a504f919ba14e601f",
"dd5f0bbb605561f074d87a564dff12c43e4... | 1.588333 |
chembl:1520429 | Cc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | c024a629ee19dcfe350357b06f2db2a020fdcd32ed51764aef3c47db8988d5b3 | [
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1I",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1Br",
"O=[N+]([O-])C1=C(c2cccs2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc3ccccc23)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccccc2[N+](=O)[O-])c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc(Br)c2)c2c(... | [
"82a20ff0a87b2b67fec77f5977f687e425babebc3d2aee00c117b70367e4fc23",
"df6e836372c31cd1c6b968b2c603e3688ea48bbee877bdd4971f7f1e83363c58",
"a09a28d5e3fb8cd2a9f5bc249beeddeb0687fb2d3b393830843769d8ba916c4d",
"2ad68efe0a823df7b5d2af61d51e2c10c9c199578334f64a504f919ba14e601f",
"dd5f0bbb605561f074d87a564dff12c43e4... | 1.575 |
chembl:1520429 | Cc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | c024a629ee19dcfe350357b06f2db2a020fdcd32ed51764aef3c47db8988d5b3 | [
"CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])C1=C(c2ccccc2Cl)c2c(c(O)c3ccccc3c2O)OC1",
"Cc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1",
"CC1(C)Cc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"CC1(C)CCc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)C1O",
"COc1ccc(C2=C([N+](=O)... | [
"d2520cd6adbcd246fa63aea26606d3b348131689373a68887dda87de1c1dfbf6",
"14fc33a47a81bc80ba713aa6384a6c6074d73945faf4738d041fba12f746e7f5",
"5003aef5cfd4e779a09d5f443160de837a54f5e8387fce8f4994e8ef1f2dae78",
"9a5f61b76767c859d7d5c3ca6b017417ff76a03cbb862bd2915e54262a469806",
"6e4512f1bba1cc8a5b9291d67513e4e359e... | 1.575 |
chembl:1520429 | COc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | 0bc35df96e2b01a6d77ddca9005cd634fae68599ca04859e08dd116bec1d16fc | [
"CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1",
"O=[N+]([O-])C1=C(c2ccccc2Cl)c2c(c(O)c3ccccc3c2O)OC1",
"Cc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1",
"CC1(C)Cc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"CC1(C)CCc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)C1O",
"COc1ccc(C2=C([N+](=O)... | [
"d2520cd6adbcd246fa63aea26606d3b348131689373a68887dda87de1c1dfbf6",
"14fc33a47a81bc80ba713aa6384a6c6074d73945faf4738d041fba12f746e7f5",
"5003aef5cfd4e779a09d5f443160de837a54f5e8387fce8f4994e8ef1f2dae78",
"9a5f61b76767c859d7d5c3ca6b017417ff76a03cbb862bd2915e54262a469806",
"6e4512f1bba1cc8a5b9291d67513e4e359e... | 1.575 |
chembl:1520429 | COc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | 0bc35df96e2b01a6d77ddca9005cd634fae68599ca04859e08dd116bec1d16fc | [
"O=[N+]([O-])C1=C(c2ccco2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",
"CC1(C)Cc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c... | [
"040fe17ae3e7213db67cd8142bac98029afc55f422df37f15795422a6386e89e",
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02e920813f279a77d013ae64543f97d",
"4116f6e83f97e4ab64b57176f8cbf235bd9... | 1.575 |
chembl:1520429 | CC(C)c1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | eb72a7387515ecca29abca42d711cef7ec57ca0f5c9f608e6eeeef8178e623f1 | [
"O=[N+]([O-])C1=C(c2ccco2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",
"CC1(C)Cc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c... | [
"040fe17ae3e7213db67cd8142bac98029afc55f422df37f15795422a6386e89e",
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02e920813f279a77d013ae64543f97d",
"4116f6e83f97e4ab64b57176f8cbf235bd9... | 1.57 |
chembl:1520429 | CC(C)c1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 | eb72a7387515ecca29abca42d711cef7ec57ca0f5c9f608e6eeeef8178e623f1 | [
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1Br",
"O=[N+]([O-])C1=C(c2cccs2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc3ccccc23)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccccc2[N+](=O)[O-])c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc(Br)c2)c2c(c(O)c3ccccc3c2O)OC1",
"COc1ccc(/C=C/C(=O)c2ccc(... | [
"df6e836372c31cd1c6b968b2c603e3688ea48bbee877bdd4971f7f1e83363c58",
"a09a28d5e3fb8cd2a9f5bc249beeddeb0687fb2d3b393830843769d8ba916c4d",
"2ad68efe0a823df7b5d2af61d51e2c10c9c199578334f64a504f919ba14e601f",
"dd5f0bbb605561f074d87a564dff12c43e4f1a71e6f20c082c8dba2288a97bdf",
"72629fb1fbd20417a287454d4310bc427c4... | 1.57 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | b522bbb8192b88c64544d37209a3f7b8516a0c4ff90f195d04a9e984ae31fd67 | [
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1Br",
"O=[N+]([O-])C1=C(c2cccs2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc3ccccc23)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccccc2[N+](=O)[O-])c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc(Br)c2)c2c(c(O)c3ccccc3c2O)OC1",
"COc1ccc(/C=C/C(=O)c2ccc(... | [
"df6e836372c31cd1c6b968b2c603e3688ea48bbee877bdd4971f7f1e83363c58",
"a09a28d5e3fb8cd2a9f5bc249beeddeb0687fb2d3b393830843769d8ba916c4d",
"2ad68efe0a823df7b5d2af61d51e2c10c9c199578334f64a504f919ba14e601f",
"dd5f0bbb605561f074d87a564dff12c43e4f1a71e6f20c082c8dba2288a97bdf",
"72629fb1fbd20417a287454d4310bc427c4... | 1.565 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | b522bbb8192b88c64544d37209a3f7b8516a0c4ff90f195d04a9e984ae31fd67 | [
"O=[N+]([O-])C1=C(c2ccccc2Cl)c2c(c(O)c3ccccc3c2O)OC1",
"Cc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1",
"CC1(C)Cc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"CC1(C)CCc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)C1O",
"COc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1OC",
"O=[N... | [
"14fc33a47a81bc80ba713aa6384a6c6074d73945faf4738d041fba12f746e7f5",
"5003aef5cfd4e779a09d5f443160de837a54f5e8387fce8f4994e8ef1f2dae78",
"9a5f61b76767c859d7d5c3ca6b017417ff76a03cbb862bd2915e54262a469806",
"6e4512f1bba1cc8a5b9291d67513e4e359eb3fbee536148ef93da937ff589f27",
"f9f9ba363dc116259dfbbdbe2c3ad209ffb... | 1.565 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CN=C2CC(=O)c3ccccc3C2=O)nn1 | 09c90b52cee5e9608c83efa314f50e874f53cb54f1344e5aae2bffd26481d53f | [
"O=[N+]([O-])C1=C(c2ccccc2Cl)c2c(c(O)c3ccccc3c2O)OC1",
"Cc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1",
"CC1(C)Cc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"CC1(C)CCc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)C1O",
"COc1ccc(C2=C([N+](=O)[O-])COc3c2c(O)c2ccccc2c3O)cc1OC",
"O=[N... | [
"14fc33a47a81bc80ba713aa6384a6c6074d73945faf4738d041fba12f746e7f5",
"5003aef5cfd4e779a09d5f443160de837a54f5e8387fce8f4994e8ef1f2dae78",
"9a5f61b76767c859d7d5c3ca6b017417ff76a03cbb862bd2915e54262a469806",
"6e4512f1bba1cc8a5b9291d67513e4e359eb3fbee536148ef93da937ff589f27",
"f9f9ba363dc116259dfbbdbe2c3ad209ffb... | 1.553333 |
chembl:1520429 | CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CN=C2CC(=O)c3ccccc3C2=O)nn1 | 09c90b52cee5e9608c83efa314f50e874f53cb54f1344e5aae2bffd26481d53f | [
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",
"CC1(C)Cc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1I",
"CC1(C)Oc2c(c(O)... | [
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02e920813f279a77d013ae64543f97d",
"4116f6e83f97e4ab64b57176f8cbf235bd9b551326ca31c6a66336c7a8e212c0",
"cc01cf093d19adfa8fe480d86000e576c9a... | 1.553333 |
chembl:1520429 | Cc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 | 939b1871891b676e90b1afdd7ee4199ed0ce0c218cf7c492ec7799b6c223766d | [
"O=[N+]([O-])C1=C(c2ccc(Cl)cc2)c2c(c(O)c3ccccc3c2O)OC1",
"CC1(C)CCc2c(O)c(N=Nc3ccccc3)c3ccccc3c2O1",
"O=[N+]([O-])C1=C(c2ccccc2)c2c(c(O)c3ccccc3c2O)OC1",
"Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1",
"CC1(C)Cc2c(c(N=Nc3ccccc3)c3ccccc3c2O)O1",
"CC1(C)Oc2c(c(O)c(N=Nc3ccccc3)c3ccccc23)CC1I",
"CC1(C)Oc2c(c(O)... | [
"3dd908a179101606c4f4d9ec34a710143cda78822df3858c6739a84cf859d1d0",
"de1da07bf5650bb6be898dc2f807ade29ab2dd11209ad54cbf36bb5d47df3965",
"2ce9bdb1b6f715689815091e2837c11ff02e920813f279a77d013ae64543f97d",
"4116f6e83f97e4ab64b57176f8cbf235bd9b551326ca31c6a66336c7a8e212c0",
"cc01cf093d19adfa8fe480d86000e576c9a... | 1.553 |
chembl:1520429 | Cc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 | 939b1871891b676e90b1afdd7ee4199ed0ce0c218cf7c492ec7799b6c223766d | [
"O=[N+]([O-])C1=C(c2cccs2)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc3ccccc23)c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2ccccc2[N+](=O)[O-])c2c(c(O)c3ccccc3c2O)OC1",
"O=[N+]([O-])C1=C(c2cccc(Br)c2)c2c(c(O)c3ccccc3c2O)OC1",
"COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1",
"CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc... | [
"a09a28d5e3fb8cd2a9f5bc249beeddeb0687fb2d3b393830843769d8ba916c4d",
"2ad68efe0a823df7b5d2af61d51e2c10c9c199578334f64a504f919ba14e601f",
"dd5f0bbb605561f074d87a564dff12c43e4f1a71e6f20c082c8dba2288a97bdf",
"72629fb1fbd20417a287454d4310bc427c46b22ea979855b8c2d7336abfce877",
"492abf8ad82126f1b0bd4087f5406a13d52... | 1.553 |
chembl:1523962 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C | 9ae3d0dbcaa31aaf353bd64d2e45abd2831ed2cf23b6dd1a8c398e15461b2fce | [
"COc1ccc2ncc(C(=O)NN)c(Nc3ccc(NCCCN4CCOCC4)cc3)c2c1",
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"COc1ccc2ncc(C(=O)O)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1",
"CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cn... | [
"071b82c96478199e8691175f885dfdd3ebb587d4584e7864bc7232a92837820a",
"2d1798d43254e9ac40aef48b67d1917d89dad99e527e760eb9e5ac3b9cb6de38",
"389aeade4d8d3daf717365752a46c7cd79c277cef2c1b4e9e60599b7683c7532",
"0f6ad378bf85ac41d208d13dcbaa8687744c8e3e8eb259df11a83c7f0e39e1b7",
"64df88cf9682caadfda834df157a75e9dd1... | 1.633333 |
chembl:1523962 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C | 9ae3d0dbcaa31aaf353bd64d2e45abd2831ed2cf23b6dd1a8c398e15461b2fce | [
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(C(F)(F)F)cc34)cc2)CC1",
"NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(OC)cc34)cc2)CC1",
"CCOC(=O)c1cnc2ccc(F)cc2c1... | [
"527193a32581502e33ca12738c74e5ed879aeed3937734c7bba5907424aedf2a",
"5d375b487fea54700c3dc57e8a7224768da7e33201eccc542f09d6879c409c72",
"d9a2d797c53f4b042bdaa6bc809587077c35e9f708ef12d31e5c42d0dcc04648",
"843fb8eb60d88803b7511fc3d2a7cc09410f44bcc0b17338b76bfead64274038",
"db31f8ff76d920c979a98b2ccd1e546f289... | 1.633333 |
chembl:1523962 | CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1 | 9d57d7833adb780ef59ce083021a36740b45020355d08f3b45a7a240e4aa89a8 | [
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccc(C(F)(F)F)cc34)cc2)CC1",
"NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccc(OC)cc34)cc2)CC1",
"CCOC(=O)c1cnc2ccc(F)cc2c1... | [
"527193a32581502e33ca12738c74e5ed879aeed3937734c7bba5907424aedf2a",
"5d375b487fea54700c3dc57e8a7224768da7e33201eccc542f09d6879c409c72",
"d9a2d797c53f4b042bdaa6bc809587077c35e9f708ef12d31e5c42d0dcc04648",
"843fb8eb60d88803b7511fc3d2a7cc09410f44bcc0b17338b76bfead64274038",
"db31f8ff76d920c979a98b2ccd1e546f289... | 1.610667 |
chembl:1523962 | CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccc(OC)cc34)cc2)CC1 | 9d57d7833adb780ef59ce083021a36740b45020355d08f3b45a7a240e4aa89a8 | [
"COc1ccc2ncc(C(=O)NN)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1",
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1",
"O=C(O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1",
"NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)c... | [
"9ba277eb28f4c005f393618c4d7eb697ca01a2b47661ded6a7e4b58eb7fbf27d",
"72b0b306f2a7d93802bb0cfbaae661fdba8ab11e983753fd4c44cd8ca846e05d",
"81c7590179e50f5b6d98306e383405d0212b9022b8fcfd5bb11496ac31eee08e",
"5bc7014ef93d830426bc776caf9cc0041bc5506ea2527ec90d31cdd49a408280",
"fb033c3acf6c6daed6d9a5686389815ec17... | 1.610667 |
chembl:1523962 | CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1 | 6640740aeb15e69951fe56adf5bd38b4b2bd545745f397c5500b3e5222c95c00 | [
"COc1ccc2ncc(C(=O)NN)c(Nc3ccc(OCCCN4CCOCC4)cc3)c2c1",
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCN(CC)CC2)cc1",
"O=C(O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)O)cnc4ccccc34)cc2)CC1",
"NNC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCN1CCN(CCCNc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)c... | [
"9ba277eb28f4c005f393618c4d7eb697ca01a2b47661ded6a7e4b58eb7fbf27d",
"72b0b306f2a7d93802bb0cfbaae661fdba8ab11e983753fd4c44cd8ca846e05d",
"81c7590179e50f5b6d98306e383405d0212b9022b8fcfd5bb11496ac31eee08e",
"5bc7014ef93d830426bc776caf9cc0041bc5506ea2527ec90d31cdd49a408280",
"fb033c3acf6c6daed6d9a5686389815ec17... | 1.608667 |
chembl:1523962 | CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1 | 6640740aeb15e69951fe56adf5bd38b4b2bd545745f397c5500b3e5222c95c00 | [
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"O=C(O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)cc2)CC1",
"COc1ccc2ncc(C(=O)O)c(Nc3ccc(NCCCN4CC... | [
"b802f8c9ef02183016eea0a44d8374ffc9bf1dececd445f97405f746bf8acdf3",
"8a42c2f4b7ef719fc7e7411e74880d4adf70f7af8fb80b707f23d8623be379a1",
"e7558c7b969bafb87cd656cd6c5a9f671f4fab376b532d3cbbfedf29827c7075",
"3f6f129cd371f6a327b8ce171496bbbae66321a048a3cf846c8cfe0bcd80efe2",
"e60231ae4730249b2dd625dd604408c9200... | 1.608667 |
chembl:1523962 | NNC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1 | 301b37d7943359fcdbf2ba0fd23dde33fdf8aa8215607f1a5023992aab54304e | [
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"O=C(O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCN1CCN(CCCOc2ccc(Nc3c(C(=O)NN)cnc4ccccc34)cc2)CC1",
"COc1ccc2ncc(C(=O)O)c(Nc3ccc(NCCCN4CC... | [
"b802f8c9ef02183016eea0a44d8374ffc9bf1dececd445f97405f746bf8acdf3",
"8a42c2f4b7ef719fc7e7411e74880d4adf70f7af8fb80b707f23d8623be379a1",
"e7558c7b969bafb87cd656cd6c5a9f671f4fab376b532d3cbbfedf29827c7075",
"3f6f129cd371f6a327b8ce171496bbbae66321a048a3cf846c8cfe0bcd80efe2",
"e60231ae4730249b2dd625dd604408c9200... | 1.608667 |
chembl:1523962 | NNC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1 | 301b37d7943359fcdbf2ba0fd23dde33fdf8aa8215607f1a5023992aab54304e | [
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(OCCCN2CCN(CC)CC2)cc1",
"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",
"O=C(O)c1cnc2ccccc2c1Nc1ccc(OCCCN2CCOCC2)cc1",
"NNC(=O)c1cnc2ccccc2c1Nc1ccc(NCCCN2CCOCC2)cc1",
"CCOC(=O)c1cnc2ccccc2c1Nc1ccc(OCCCN... | [
"662a21e7580f8d73e2e7b978443b7620a4cf5cc0f52d850582985857308b74e4",
"b3ac29de2d7876a6cfb3fafd0e6de0e4d1f18d4cd61713a7bd32f938d8c3a5ce",
"560966af336bb06efe8394e7197629132c2a65f32c02df4fab50a9b4244d2a3c",
"f99ecfc62c1b773f452aed9d4fcb4628a0c9dbc9793a56048712086c3b927f12",
"79f936df03ffbdc94e1b0ab1b60f33c81ef... | 1.608667 |
chembl:1527648 | O=C(c1ccccc1-c1ccco1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | dd427b1363444feb11489ec8ca04f36b8c8e627711dae497ac78bdd93bff93e1 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn... | [
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025... | 1.678333 |
chembl:1527648 | O=C(c1ccccc1-c1ccco1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | dd427b1363444feb11489ec8ca04f36b8c8e627711dae497ac78bdd93bff93e1 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4... | [
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee0... | 1.678333 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 1810b3a4e16199bdeb426cbae449032ce506f94bed9180aac3ff05225ac0e945 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4... | [
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee0... | 1.678333 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 1810b3a4e16199bdeb426cbae449032ce506f94bed9180aac3ff05225ac0e945 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc... | [
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97... | 1.678333 |
chembl:1527648 | O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1 | 20229e88b6ff18be422a4a42da561b503faee0ea3302fb69b28d344924f77417 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc... | [
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97... | 1.67 |
chembl:1527648 | O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@H]2CN(c3ccnc(-c4ccccc4)n3)[C@H]2C1 | 20229e88b6ff18be422a4a42da561b503faee0ea3302fb69b28d344924f77417 | [
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C... | [
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c... | 1.67 |
chembl:1527648 | Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1 | 1edce8828ad191f16953e1e48f15a666a1a485510a289b5e4b5d29dbce710d03 | [
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C... | [
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c... | 1.668333 |
chembl:1527648 | Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@H]3CN(c4ccnc(-c5ccccc5)n4)[C@H]3C2)c1 | 1edce8828ad191f16953e1e48f15a666a1a485510a289b5e4b5d29dbce710d03 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
... | [
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889d... | 1.668333 |
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