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 |
|---|---|---|---|---|---|
pubchem:914 | COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)cc1 | 19ac27c8da894bb602b69e6a48d9e9c0515446052b6c6c8ddfb1259466fd7bf9 | [
"CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1",
"c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1",
"Oc1c2c(c(O)n1-c1ccc(F)cc1F)[C@H]1[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc3ccco3)[C@H]1CC2",
"CC(C)(C)c1cccc(C=NO)c1O",
"CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1",
"Clc1ccccc1-c1cncnc1NCCc1c[nH]cn1",
"Cc1ccc(S(=O)(=O)OC2CCN(C)... | [
"89a9a8906527fb49ed7feb788c751ef10a8184cbf3ec6562da40f65e43478d64",
"7bbe225e3ec1204ca73bcce88eaf5c4ef142757f86faf0de0a00b91f3896fe61",
"2ba7e7d9eaf04951c25eaa2d4e6e0c8c403aa0e4606d88398062bb7ef51df4d5",
"377ca72015bc79eed50d36348f985cd3e6939c7cfcd19e506aebdcb3962bc954",
"5c194aa1129a808fc0fbd2f527efa7c7864... | 1.289999 |
pubchem:914 | COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)cc1 | 19ac27c8da894bb602b69e6a48d9e9c0515446052b6c6c8ddfb1259466fd7bf9 | [
"Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1",
"CN(Cc1ccccc1)Cc1c[nH]c2ccccc12",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1",
"O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2",
"COc1ccc(CNc2ccnc(-c3ccc(N(C)... | [
"eead8a0b5009d27b1cfbf45dcac344ab4c004c7b9b0a34ca4ee6a5e8d93b9e87",
"7dbd9d0c568f874f6692e5d14a4c10b84f99accdb19cbda8870ccba6cd35f2db",
"8075d4d147d64b498d61d83a9dc8a6c516d4b6d9136f93ee8e35bdd9ce5f8b83",
"8d08f6a1ff2ed56f7c824555d7430b5464acb4c668e828a8fd940e5fcff2ab66",
"5fffe6c8f0b25556a97c904ce6adc234eab... | 1.289999 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(-c3ccccc3)c2n1 | a5264c4504e63f781bf57f413f69b930b651abe26c98c14c232601d4262de080 | [
"Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1",
"CN(Cc1ccccc1)Cc1c[nH]c2ccccc12",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1",
"O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2",
"COc1ccc(CNc2ccnc(-c3ccc(N(C)... | [
"eead8a0b5009d27b1cfbf45dcac344ab4c004c7b9b0a34ca4ee6a5e8d93b9e87",
"7dbd9d0c568f874f6692e5d14a4c10b84f99accdb19cbda8870ccba6cd35f2db",
"8075d4d147d64b498d61d83a9dc8a6c516d4b6d9136f93ee8e35bdd9ce5f8b83",
"8d08f6a1ff2ed56f7c824555d7430b5464acb4c668e828a8fd940e5fcff2ab66",
"5fffe6c8f0b25556a97c904ce6adc234eab... | 1.289999 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(-c3ccccc3)c2n1 | a5264c4504e63f781bf57f413f69b930b651abe26c98c14c232601d4262de080 | [
"O=C1c2ccccc2C(=O)N1CCCSc1ccccc1",
"c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1",
"CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1",
"C=CCc1ccccc1OC[C@H](O)CNC(C)C",
"O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1",
"COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1",
"Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C"
] | [
"cb1ac75bf925841b80259f7747acad5acbfae2b55712cceb7005a09cf2cae61a",
"a8b1f70a0950c8c3980d1d363fd7353c63edff33593f651fe7b35e0d435e33cd",
"6aeed5b4ff4f20892e629500b38ff76d1a67210732155892286bdc4610a4522b",
"f4bfce9603176c886d5a1f3deee8e4405bfe576d19039379f9173d7e3f13e52c",
"f85b441374cc219ab3a0e214a3228838430... | 1.289999 |
pubchem:914 | CCOC(=O)C1C(=NO)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 | 028243dfbe5fbeec3def7c11e9ba62b775db912698cb7ea207b25ed4074d3051 | [
"O=C1c2ccccc2C(=O)N1CCCSc1ccccc1",
"c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1",
"CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1",
"C=CCc1ccccc1OC[C@H](O)CNC(C)C",
"O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1",
"COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1",
"Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C"
] | [
"cb1ac75bf925841b80259f7747acad5acbfae2b55712cceb7005a09cf2cae61a",
"a8b1f70a0950c8c3980d1d363fd7353c63edff33593f651fe7b35e0d435e33cd",
"6aeed5b4ff4f20892e629500b38ff76d1a67210732155892286bdc4610a4522b",
"f4bfce9603176c886d5a1f3deee8e4405bfe576d19039379f9173d7e3f13e52c",
"f85b441374cc219ab3a0e214a3228838430... | 1.286667 |
pubchem:914 | CCOC(=O)C1C(=NO)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 | 028243dfbe5fbeec3def7c11e9ba62b775db912698cb7ea207b25ed4074d3051 | [
"CO[C@@H]1/C=C\\CC(=O)NC(C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\\CC(=O)OC[C@H]1C",
"O=c1cc(O)n2c(n1)SCCC2",
"CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1",
"Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2",
"c1cc... | [
"fc5f7daa6284d9915bdc88380b3402f77725a85ff2434cc92b9c9db8488e00c4",
"4481494e242afc244c2be5ff693c7870991fc009caa34d427b55455c5e613159",
"da4c960b15921a82fc35d18f42de052786e6d31f548984cf486ca360d0f20411",
"2d2aa2902cfa872c42f5843294da527d37b757aa77cff0ec40d2fac16b31a78b",
"93906bb3b6f3109793f822ee26b638edbe1... | 1.286667 |
pubchem:914 | COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1 | 85cc23b2f6e67c67b5172825062430a4a3902d3d8c04994a98a53fe26a594ca9 | [
"CO[C@@H]1/C=C\\CC(=O)NC(C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\\CC(=O)OC[C@H]1C",
"O=c1cc(O)n2c(n1)SCCC2",
"CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1",
"Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2",
"c1cc... | [
"fc5f7daa6284d9915bdc88380b3402f77725a85ff2434cc92b9c9db8488e00c4",
"4481494e242afc244c2be5ff693c7870991fc009caa34d427b55455c5e613159",
"da4c960b15921a82fc35d18f42de052786e6d31f548984cf486ca360d0f20411",
"2d2aa2902cfa872c42f5843294da527d37b757aa77cff0ec40d2fac16b31a78b",
"93906bb3b6f3109793f822ee26b638edbe1... | 1.286667 |
pubchem:914 | COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1 | 85cc23b2f6e67c67b5172825062430a4a3902d3d8c04994a98a53fe26a594ca9 | [
"CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@@H]([C@@H]3C=C4C[C@@H](OC(C)=O)CC[C@]4(C)C4=C3[C@H]3C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]3(C)CC4)C3=C2CC[C@@]2(C)[C@H]4[C@@H](C)[C@]5(CC[C@H](C)CO5)O[C@@H]4C[C@H]32)C1",
"COc1cccc(-c2ccc3ncnc(NCCNC(C)=O)c3c2)c1",
"COC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"CCOC(=O)c... | [
"fe74d7d07bd5845f1ad46919f15fd3589283fded6d2859b76e27d3814a44ccd6",
"edb6ec126ae56676e33fa6566a138f9d218b6739f3236bd2e057846045b4e041",
"5b41fec98a6691a00428af919e644d07c784d91197dd587b054b7d9c7128d161",
"d4ace981e20e6b9d7901b74ac75816e87a20f2a0c685cef5127d031a47b633e2",
"efe6e32226c548b04465c50837832d790e4... | 1.286667 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 | 2cd8ffe70ee6039a06b6b27b03e16f0470d4551265347b2244b72aa9b2f5bd04 | [
"CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@@H]([C@@H]3C=C4C[C@@H](OC(C)=O)CC[C@]4(C)C4=C3[C@H]3C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]3(C)CC4)C3=C2CC[C@@]2(C)[C@H]4[C@@H](C)[C@]5(CC[C@H](C)CO5)O[C@@H]4C[C@H]32)C1",
"COc1cccc(-c2ccc3ncnc(NCCNC(C)=O)c3c2)c1",
"COC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"CCOC(=O)c... | [
"fe74d7d07bd5845f1ad46919f15fd3589283fded6d2859b76e27d3814a44ccd6",
"edb6ec126ae56676e33fa6566a138f9d218b6739f3236bd2e057846045b4e041",
"5b41fec98a6691a00428af919e644d07c784d91197dd587b054b7d9c7128d161",
"d4ace981e20e6b9d7901b74ac75816e87a20f2a0c685cef5127d031a47b633e2",
"efe6e32226c548b04465c50837832d790e4... | 1.286667 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1 | 2cd8ffe70ee6039a06b6b27b03e16f0470d4551265347b2244b72aa9b2f5bd04 | [
"NC(=O)c1ccccc1",
"COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1",
"O=C1CC(C(=O)O)c2ccccc2N1",
"COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(Cc4cccs4)c3n2)cc1",
"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1",
"CN(CCNC(=O)c1ccc(C=NO)nc1)Cc1ccccc1",
"C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1"
] | [
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"8e91e413811cdbe76b93975bb7bd9c3980fe4737cf8a482dc3bd5ac74ab6de0b",
"578ef93c38094ddbf7340b5f78260724beb754a91ce2ba86bb0996cf2b481643",
"b4a70718a71ded42a6f1e48918420d1217c4403f0ff93a89375f7b6a8aefac77",
"8fd114637cd28cac9382546d4c59b87d2df... | 1.286667 |
pubchem:914 | CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1 | 99d4a4b2574221eb606f19d56d163446a15e97dcc02ff00df4a5bbf4d550c677 | [
"NC(=O)c1ccccc1",
"COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1",
"O=C1CC(C(=O)O)c2ccccc2N1",
"COc1ccc(Oc2ncc3nc(-c4ccc(OC)cc4)c(=O)n(Cc4cccs4)c3n2)cc1",
"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1",
"CN(CCNC(=O)c1ccc(C=NO)nc1)Cc1ccccc1",
"C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1"
] | [
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"8e91e413811cdbe76b93975bb7bd9c3980fe4737cf8a482dc3bd5ac74ab6de0b",
"578ef93c38094ddbf7340b5f78260724beb754a91ce2ba86bb0996cf2b481643",
"b4a70718a71ded42a6f1e48918420d1217c4403f0ff93a89375f7b6a8aefac77",
"8fd114637cd28cac9382546d4c59b87d2df... | 1.283333 |
pubchem:914 | CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1 | 99d4a4b2574221eb606f19d56d163446a15e97dcc02ff00df4a5bbf4d550c677 | [
"CCCCC[C@H](O)CCCC(=O)O",
"CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC",
"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O",
"CCOc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1",
"O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1",
"CCOC(=O)CSc1nc(... | [
"12bcbd2ac49978898befeb65691a04c1b5d2ede2a4ccc9de4e433f716893d673",
"5593e272904d3cda5d5746d1a7992e8c9a873945ac2cb83770d8480aa4257ad3",
"f29fcf5a0ef8c5ef9868eabdf76365cf580fddcba6331c72a094b78f938eab66",
"5f0c3f0cc43c2ad7264885a2c6e66f5932a528e110fbe84b69293859314f0900",
"14ad1a1d367b9f607525296422aac4d2ff5... | 1.283333 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 | 500ddad580fd1e63a643e14da8c3f441697bc3d93e034de37219c0f6fdb5f4b0 | [
"CCCCC[C@H](O)CCCC(=O)O",
"CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC",
"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O",
"CCOc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1",
"O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1",
"CCOC(=O)CSc1nc(... | [
"12bcbd2ac49978898befeb65691a04c1b5d2ede2a4ccc9de4e433f716893d673",
"5593e272904d3cda5d5746d1a7992e8c9a873945ac2cb83770d8480aa4257ad3",
"f29fcf5a0ef8c5ef9868eabdf76365cf580fddcba6331c72a094b78f938eab66",
"5f0c3f0cc43c2ad7264885a2c6e66f5932a528e110fbe84b69293859314f0900",
"14ad1a1d367b9f607525296422aac4d2ff5... | 1.283333 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1 | 500ddad580fd1e63a643e14da8c3f441697bc3d93e034de37219c0f6fdb5f4b0 | [
"Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1",
"C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1",
"CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2",
"Cc1nc2c(o1)CCc1ccccc1C2O",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC",
"COCCNc1n... | [
"b38c3a3a44c4711a6427b38ad33030897f21da5a17118200b47c754ef0f1159c",
"6da4fb824a358e1df35b32d696b43bba7151b4abb52cff4cb33dea30fb4725af",
"eca2e890733449e0936da5f53c7abf86b14f812b1a1d45db07c150f90bdf19c8",
"96d5a98029c3ceb794ceaa79c69e58c95e6f52d3ab09b75bb2a1da8062077064",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656... | 1.283333 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1 | 9b27a658e687707994e682a9cbf3125be70d7f00d7eace560ead42d06e1710e1 | [
"Cc1nn2c(-c3ccc(Cl)cc3)nnc2s1",
"C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1",
"CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2",
"Cc1nc2c(o1)CCc1ccccc1C2O",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC",
"COCCNc1n... | [
"b38c3a3a44c4711a6427b38ad33030897f21da5a17118200b47c754ef0f1159c",
"6da4fb824a358e1df35b32d696b43bba7151b4abb52cff4cb33dea30fb4725af",
"eca2e890733449e0936da5f53c7abf86b14f812b1a1d45db07c150f90bdf19c8",
"96d5a98029c3ceb794ceaa79c69e58c95e6f52d3ab09b75bb2a1da8062077064",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656... | 1.283333 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1 | 9b27a658e687707994e682a9cbf3125be70d7f00d7eace560ead42d06e1710e1 | [
"NC(=O)NC(=O)C1CCCCC1C(=O)O",
"COc1ccc(-c2nc3cnc(OC)nc3n(Cc3ccc(F)cc3)c2=O)cc1",
"CSc1sc(C(=O)O)c2c1C(=O)CCC2",
"OCCN(CCO)c1ncnc2[nH]cnc12",
"COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC",
"FC(F)(F)c1ccccc1-c1cncnc1Nc1ccccc1",
"CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N"
] | [
"e46b80e5a08157bb9b00257cbc27892847e2c3810d1d9ab4e6de4f2413fcf778",
"96b727c8d09a9fc4f1fb077f448825e44f1612433433e8d48bd8daf5bdb978e9",
"bfc00b147ff29ff062618684129d3461463c52e47e80e3d7901dcb5c643d5c27",
"9d01274d884999c4dd4fd3531b57609774073f8b036704052c474befd765b3dc",
"69648b95312ceee95794a22f8ab5ee7c046... | 1.283333 |
pubchem:914 | COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCc3ccccc3)c2n1 | 2f03dae16df78574fcdc47139d23d081c9d31c27e7523875d6b86106cab06c74 | [
"NC(=O)NC(=O)C1CCCCC1C(=O)O",
"COc1ccc(-c2nc3cnc(OC)nc3n(Cc3ccc(F)cc3)c2=O)cc1",
"CSc1sc(C(=O)O)c2c1C(=O)CCC2",
"OCCN(CCO)c1ncnc2[nH]cnc12",
"COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC",
"FC(F)(F)c1ccccc1-c1cncnc1Nc1ccccc1",
"CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N"
] | [
"e46b80e5a08157bb9b00257cbc27892847e2c3810d1d9ab4e6de4f2413fcf778",
"96b727c8d09a9fc4f1fb077f448825e44f1612433433e8d48bd8daf5bdb978e9",
"bfc00b147ff29ff062618684129d3461463c52e47e80e3d7901dcb5c643d5c27",
"9d01274d884999c4dd4fd3531b57609774073f8b036704052c474befd765b3dc",
"69648b95312ceee95794a22f8ab5ee7c046... | 1.283333 |
pubchem:914 | COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCc3ccccc3)c2n1 | 2f03dae16df78574fcdc47139d23d081c9d31c27e7523875d6b86106cab06c74 | [
"CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12",
"COc1ccc(OCC(=O)OCCN(C)C)cc1",
"Cc1cnc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)cn1",
"CN1CC=C2C(C#N)C(=N)C(C#N)(C#N)C(c3ccncc3)C2C1",
"COc1ccc(OC)c(C(O)C(C)N)c1",
"COC(=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
"C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\\OC[C@@... | [
"f2aed47a5b74afe91180d834b1902933eaee3c3482dfbd26d662371e9b6bcc80",
"861f043115ff708579370b9db22ccffad4e998e9ca73ba686ff56b088df77553",
"55cadbafe4216b8429f4c4e1ae29e3b3c537d48232ceab3448f8c321f09e527d",
"041ed9bd55f18df10bd0ffad385538b63e7a344c5c1a48f7dd419bbb025fa907",
"7b83bd437831bf27e703ad25c1b8e9b88c8... | 1.283333 |
pubchem:914 | CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1 | f56530e6fa6cfc9e2ffeff3b5ab767ca815dd4c71d22d50d2cd8a1a796c6da4a | [
"CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12",
"COc1ccc(OCC(=O)OCCN(C)C)cc1",
"Cc1cnc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)cn1",
"CN1CC=C2C(C#N)C(=N)C(C#N)(C#N)C(c3ccncc3)C2C1",
"COc1ccc(OC)c(C(O)C(C)N)c1",
"COC(=O)C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O",
"C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\\OC[C@@... | [
"f2aed47a5b74afe91180d834b1902933eaee3c3482dfbd26d662371e9b6bcc80",
"861f043115ff708579370b9db22ccffad4e998e9ca73ba686ff56b088df77553",
"55cadbafe4216b8429f4c4e1ae29e3b3c537d48232ceab3448f8c321f09e527d",
"041ed9bd55f18df10bd0ffad385538b63e7a344c5c1a48f7dd419bbb025fa907",
"7b83bd437831bf27e703ad25c1b8e9b88c8... | 1.28 |
pubchem:914 | CN(C)c1ccc(-c2cncnc2NCCN2CCOCC2)cc1 | f56530e6fa6cfc9e2ffeff3b5ab767ca815dd4c71d22d50d2cd8a1a796c6da4a | [
"COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCCCC1",
"NC(CS(=O)O)C(=O)O",
"CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1",
"COCCn1c(=O)cnc2cnc(N(C)C)nc21",
"CS(=O)(=O)Nc1cccc(-c2nccc(NCc3ccccc3)n2)c1",
"O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1"
] | [
"cb50508cb0d02418f322b5e11a36935691431fdb714ec2025b6c48cb46e10d97",
"dd2581994e8a226f058127019053d09d6128a8afb3f5e8c753c1a02e16e5edd1",
"eb87ea73acc1cc7694387c03ac3c65a6f921072b7c29f11b80a3c5d5214d3ae4",
"fa16655dd639f9edb8494a138aedc08cc461d93a7f20e61a631d6dac2b396047",
"b86949749f7da0fadab0be473c1d995c053... | 1.28 |
pubchem:914 | COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1 | 871c178ff93376038c0c512978f4cae6194a1ec24fa5eadc9c26a7d943de74a9 | [
"COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1",
"O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C=NCCN1CCCCC1",
"NC(CS(=O)O)C(=O)O",
"CCCCNC(=O)N1CCOCCOCCN(C(=O)NCCCC)CCOCC1",
"COCCn1c(=O)cnc2cnc(N(C)C)nc21",
"CS(=O)(=O)Nc1cccc(-c2nccc(NCc3ccccc3)n2)c1",
"O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1"
] | [
"cb50508cb0d02418f322b5e11a36935691431fdb714ec2025b6c48cb46e10d97",
"dd2581994e8a226f058127019053d09d6128a8afb3f5e8c753c1a02e16e5edd1",
"eb87ea73acc1cc7694387c03ac3c65a6f921072b7c29f11b80a3c5d5214d3ae4",
"fa16655dd639f9edb8494a138aedc08cc461d93a7f20e61a631d6dac2b396047",
"b86949749f7da0fadab0be473c1d995c053... | 1.28 |
pubchem:914 | COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1 | 871c178ff93376038c0c512978f4cae6194a1ec24fa5eadc9c26a7d943de74a9 | [
"CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1",
"COC(=O)C/C=C\\[C@@H](C)[C@@H](/C=N\\O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NS(=O)(=O)c1ccc(C)cc1",
"O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1",
"COCCNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12",
"COc1ccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c(OC)c1",
"CC(C)NC(... | [
"94483c7cf9635af8be391a6a9c23865e0125f97f86c895510f1da3c07130b6c5",
"35edda31853c1c1c5e33265a8d24c56be7eeefc94835d840fefb6f96faef694b",
"1a88690158f4bc9afe4e57fa8200a4bffd20ab3a84350571844aa46b2ad33404",
"8444055fd4b622288ee523af445a0ff735aef67486224c9a15034274ff17cb86",
"369ba0e8bfd46925bb3e57d0cbf629ffc0a... | 1.28 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 | a034e56b9239d4d4f45e4514fd3aac581bfb5887a7f43f187e8140b04e324554 | [
"CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1",
"COC(=O)C/C=C\\[C@@H](C)[C@@H](/C=N\\O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NS(=O)(=O)c1ccc(C)cc1",
"O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1",
"COCCNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12",
"COc1ccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c(OC)c1",
"CC(C)NC(... | [
"94483c7cf9635af8be391a6a9c23865e0125f97f86c895510f1da3c07130b6c5",
"35edda31853c1c1c5e33265a8d24c56be7eeefc94835d840fefb6f96faef694b",
"1a88690158f4bc9afe4e57fa8200a4bffd20ab3a84350571844aa46b2ad33404",
"8444055fd4b622288ee523af445a0ff735aef67486224c9a15034274ff17cb86",
"369ba0e8bfd46925bb3e57d0cbf629ffc0a... | 1.28 |
pubchem:914 | O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 | a034e56b9239d4d4f45e4514fd3aac581bfb5887a7f43f187e8140b04e324554 | [
"Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1",
"COc1ccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1",
"COc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1",
"Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1",
"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)C[C@@H]1CCCO1",
"NC(=O)OC[C@H](O)COc1ccc(Cl)cc1",
"O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O"
] | [
"60be52151b51e581dc7d28c0d82ab8d6d958ba251cf11daa5c525a6dd3c30e03",
"7a5ea645e810b130fa781299e7758b89c3139117282e1837fc93ff8aefd2332d",
"679adafedbab1f6a0f7029f4ab8dfbd4d029f900d9d406e84ff23f740cbff67c",
"a33715b7cbf4a2fdc8deda54ff3b8ca1f79a63c77b88dd872307ea31174b2917",
"2f237a9ca3715503887affab0541c274fdf... | 1.28 |
pubchem:914 | C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 | 61b85ef3a105308606034c4f0ffcc446950735568a8b2e1102fdce64cd3e6f7b | [
"Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1",
"COc1ccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1",
"COc1cccc(Cn2c(Oc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1",
"Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1",
"CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)C[C@@H]1CCCO1",
"NC(=O)OC[C@H](O)COc1ccc(Cl)cc1",
"O=C(O)CC1(CC(=O)O)Nc2ccccc2SC1=O"
] | [
"60be52151b51e581dc7d28c0d82ab8d6d958ba251cf11daa5c525a6dd3c30e03",
"7a5ea645e810b130fa781299e7758b89c3139117282e1837fc93ff8aefd2332d",
"679adafedbab1f6a0f7029f4ab8dfbd4d029f900d9d406e84ff23f740cbff67c",
"a33715b7cbf4a2fdc8deda54ff3b8ca1f79a63c77b88dd872307ea31174b2917",
"2f237a9ca3715503887affab0541c274fdf... | 1.28 |
pubchem:914 | C=C(C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 | 61b85ef3a105308606034c4f0ffcc446950735568a8b2e1102fdce64cd3e6f7b | [
"Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1",
"CN(C)CCCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO",
"COc1ccc(NC(=O)N2CC3(CCN(S(C)(=O)=O)CC3)C2)cc1",
"N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1",
"O=C(NCCc1ccccc1)C(=NO)c1ccccc1",
"Clc1ccc(Cl)c(SCCCN2CCNCC2)c1",
"O=C(O)Cc1c[nH]cn1"
] | [
"396ccff79964354447368588294bac8230377f8a9736b688fd7639499192c634",
"719dc1497115d2eb6206b8b150911908a9cbe99ea75caa54f730de2824ece580",
"5c48aeed72563facec74dc937286209b77d0d3aba2b0ece223f0a93d62c144db",
"c8fc35c775d41e3461d8acda398df9dadbe97dced2410590a37ad6270b9005b7",
"7e24736aaa4d39d0986221e499e7bead8c7... | 1.28 |
pubchem:914 | COc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12 | a154d56c5e594cdf2f2f65cfe4257a1c809da1eef19ab8d495db0074c225fd41 | [
"Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1",
"CN(C)CCCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO",
"COc1ccc(NC(=O)N2CC3(CCN(S(C)(=O)=O)CC3)C2)cc1",
"N#Cc1ccc(CN2CCCC3(CCNCC3)C2)cc1",
"O=C(NCCc1ccccc1)C(=NO)c1ccccc1",
"Clc1ccc(Cl)c(SCCCN2CCNCC2)c1",
"O=C(O)Cc1c[nH]cn1"
] | [
"396ccff79964354447368588294bac8230377f8a9736b688fd7639499192c634",
"719dc1497115d2eb6206b8b150911908a9cbe99ea75caa54f730de2824ece580",
"5c48aeed72563facec74dc937286209b77d0d3aba2b0ece223f0a93d62c144db",
"c8fc35c775d41e3461d8acda398df9dadbe97dced2410590a37ad6270b9005b7",
"7e24736aaa4d39d0986221e499e7bead8c7... | 1.28 |
pubchem:914 | COc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12 | a154d56c5e594cdf2f2f65cfe4257a1c809da1eef19ab8d495db0074c225fd41 | [
"Cc1csc2nc(CSc3nc4ccccc4o3)cn12",
"C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O",
"CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32",
"CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21",
"c1ccc(CNc2ccnc(-c3ccoc3)n2)cc1",
"COc1ccc(NC(=O)N2CCC3(CC2)CCN... | [
"d48bafb429d5a5706fafb7f4f0f5fc5d6d9e49246cfc81dafcadc3d156d4275f",
"f3f01340a490f7f2f4bfd2b81dd3188586cada844c57ab5008c0f76ee3191e67",
"0dfb050f0d4ecdde20d4cd5e4817546d79183ede691ab81915728db32ab99e47",
"d3849b4680e5203937c791846b49c61ddfe8ebfe542f4cddb04628d9d798cbd8",
"a89d00b81ef56dca6e66117072388a4119d... | 1.28 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 58a33a338786b8ad21245ebc0d0e674578864e1b0b6496dfe221bd5144a910ac | [
"Cc1csc2nc(CSc3nc4ccccc4o3)cn12",
"C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O",
"CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32",
"CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21",
"c1ccc(CNc2ccnc(-c3ccoc3)n2)cc1",
"COc1ccc(NC(=O)N2CCC3(CC2)CCN... | [
"d48bafb429d5a5706fafb7f4f0f5fc5d6d9e49246cfc81dafcadc3d156d4275f",
"f3f01340a490f7f2f4bfd2b81dd3188586cada844c57ab5008c0f76ee3191e67",
"0dfb050f0d4ecdde20d4cd5e4817546d79183ede691ab81915728db32ab99e47",
"d3849b4680e5203937c791846b49c61ddfe8ebfe542f4cddb04628d9d798cbd8",
"a89d00b81ef56dca6e66117072388a4119d... | 1.28 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 58a33a338786b8ad21245ebc0d0e674578864e1b0b6496dfe221bd5144a910ac | [
"O=C(c1cnccn1)N1CCC2(CC1)CCN(c1ccccc1)CC2",
"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1",
"CC(C)N1CC=C2C(C#N)C(=N)C(C#N)(C#N)C(c3ccccc3)C2C1",
"CCC(=NO)c1ccc(OC)c(OC)c1",
"Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)O)cc1)N2",
"CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2... | [
"b3328507ed7b0772d0858fcc9c6f019214eed267c35168161d432bc766c2eaf8",
"7e99a97d57132cddbeb504a0a79127fb02977a9050f4ee74c9a805d91620e233",
"2cf518a888c7e81242cb11920a2b2f28cfe11ca47dc5ee8833650a7bcdbd9adb",
"216a217a3d444880e9a19c6c1713c9e54f755c20a4851b39017d223d1f72d0db",
"839c699936e854fa865df0b1f77f24b7be1... | 1.28 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 3b65a1f0b2576d58bc90ed130787384fbf09df2d42a3578f9b60c7a243e9f32c | [
"O=C(c1cnccn1)N1CCC2(CC1)CCN(c1ccccc1)CC2",
"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1",
"CC(C)N1CC=C2C(C#N)C(=N)C(C#N)(C#N)C(c3ccccc3)C2C1",
"CCC(=NO)c1ccc(OC)c(OC)c1",
"Nc1nc(=O)c2c([nH]1)NC[C@@H](CCNc1ccc(C(=O)O)cc1)N2",
"CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2... | [
"b3328507ed7b0772d0858fcc9c6f019214eed267c35168161d432bc766c2eaf8",
"7e99a97d57132cddbeb504a0a79127fb02977a9050f4ee74c9a805d91620e233",
"2cf518a888c7e81242cb11920a2b2f28cfe11ca47dc5ee8833650a7bcdbd9adb",
"216a217a3d444880e9a19c6c1713c9e54f755c20a4851b39017d223d1f72d0db",
"839c699936e854fa865df0b1f77f24b7be1... | 1.28 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 3b65a1f0b2576d58bc90ed130787384fbf09df2d42a3578f9b60c7a243e9f32c | [
"COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1",
"C[C@H](O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@H](CO)Cc2ccccc2)nn1",
"CCCOc1cccc(CN2CCCCC2c2cccnc2)c1",
"COc1ccccc1-c1cncnc1NCc1cnc(C)cn1",
"C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C",
"Cc1ccc... | [
"21d357a20f7a8f962978733b2d8f4e76f534f45a9c1a890e0f1cfd6cbe77abd0",
"50343caf1841213e3bf788801c9a1dfb92c54c1154e74fc061f8a3e2116cf6ca",
"50e5e1275e22f1f6f26ca5abf618907ad0a805b454331219ea1d8545973a9a4c",
"5e3831c3832608fcf0b92dae8194a51619aae892f15d18e1fddc0ab8d450330d",
"8e27b3615a816545ee673d496efff232895... | 1.28 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)c1 | b53e68c4658a19f6a34f6c580c5c706fa41f7ca6c3e3e2f47d00bde2625d4c4d | [
"COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1",
"C[C@H](O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@H](CO)Cc2ccccc2)nn1",
"CCCOc1cccc(CN2CCCCC2c2cccnc2)c1",
"COc1ccccc1-c1cncnc1NCc1cnc(C)cn1",
"C=C(C)[C@@H]1C2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@]14C",
"Cc1ccc... | [
"21d357a20f7a8f962978733b2d8f4e76f534f45a9c1a890e0f1cfd6cbe77abd0",
"50343caf1841213e3bf788801c9a1dfb92c54c1154e74fc061f8a3e2116cf6ca",
"50e5e1275e22f1f6f26ca5abf618907ad0a805b454331219ea1d8545973a9a4c",
"5e3831c3832608fcf0b92dae8194a51619aae892f15d18e1fddc0ab8d450330d",
"8e27b3615a816545ee673d496efff232895... | 1.276667 |
pubchem:914 | COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)c1 | b53e68c4658a19f6a34f6c580c5c706fa41f7ca6c3e3e2f47d00bde2625d4c4d | [
"Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cncnc32)cc1",
"Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1",
"Cc1cccc(CNc2ncnc3[nH]ncc23)c1",
"Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1",
"COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccc(OC)cc4)c3n2)cc1"
] | [
"43dce916d70506e65555554206c3085b2f1b5d53136ae09d44b2b003810402c6",
"63ae6f9fcd8280dc29d15abe4a0cd7ed5dd8dc203883afa3f81f49358a2e29b6",
"5a5cda5cbe8e53d26a3c47e9cb89d785672ddf6028cd95927e311f93f1f7dfbb",
"952d3612ab879d042c21c70e24556c2b3c7bc6928a46060c6e86c44efbe1a572",
"bcfec5d8d37e3e18e2950da6af3f4672da7... | 1.276667 |
pubchem:914 | Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21 | 2d1567d45a84828f2dd82a602f7d1af33779ce1f8ed64efdaf41598db7c878f3 | [
"Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12",
"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21",
"COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cncnc32)cc1",
"Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1",
"Cc1cccc(CNc2ncnc3[nH]ncc23)c1",
"Brc1ccc(-c2cnnc(N3CCCC3)n2)cc1",
"COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccc(OC)cc4)c3n2)cc1"
] | [
"43dce916d70506e65555554206c3085b2f1b5d53136ae09d44b2b003810402c6",
"63ae6f9fcd8280dc29d15abe4a0cd7ed5dd8dc203883afa3f81f49358a2e29b6",
"5a5cda5cbe8e53d26a3c47e9cb89d785672ddf6028cd95927e311f93f1f7dfbb",
"952d3612ab879d042c21c70e24556c2b3c7bc6928a46060c6e86c44efbe1a572",
"bcfec5d8d37e3e18e2950da6af3f4672da7... | 1.276667 |
pubchem:914 | Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21 | 2d1567d45a84828f2dd82a602f7d1af33779ce1f8ed64efdaf41598db7c878f3 | [
"COc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1",
"COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1",
"CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12",
"Cc1cnc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)cn1",
"Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1",
"CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1... | [
"1a6e8b9a627026d5095ed4f2bb710ccd305d347b0aeeff09beb33424f9d17815",
"0636f4d8ae657bfeeb2d59e4a65e26229817f387ad7ac037e5d49f371762f631",
"6079d9866421e6f262070517e96b64b938a995529d04c52b425e92afbd85cfda",
"d1b204014d696501fd8f0ff58f5f9278f959021023c2eaa4da2bc0fb092e575b",
"5e0669af42d60edf5c5ba3504e73f6dc550... | 1.276667 |
pubchem:914 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1 | a1a8ff32f4138d6e9e0372c832f632f90e285407f8bef83de4b0f5d9d9e02435 | [
"COc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1",
"COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1",
"CC(=O)NCCNc1ncnc2ccc(-c3ccoc3)cc12",
"Cc1cnc(CNc2ccnc(-c3ccc(C(=O)N(C)C)cc3)n2)cn1",
"Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1",
"CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1... | [
"1a6e8b9a627026d5095ed4f2bb710ccd305d347b0aeeff09beb33424f9d17815",
"0636f4d8ae657bfeeb2d59e4a65e26229817f387ad7ac037e5d49f371762f631",
"6079d9866421e6f262070517e96b64b938a995529d04c52b425e92afbd85cfda",
"d1b204014d696501fd8f0ff58f5f9278f959021023c2eaa4da2bc0fb092e575b",
"5e0669af42d60edf5c5ba3504e73f6dc550... | 1.276667 |
pubchem:914 | O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1 | a1a8ff32f4138d6e9e0372c832f632f90e285407f8bef83de4b0f5d9d9e02435 | [
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1",
"CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1",
"CCCOc1ccc(C2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC",
"NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1",
"COC(=O)C=C1OC(=N)C(C#N)C(c2ccc3c(c2Cl)OCO3)C1C(=O)OC",
"COc1cc... | [
"f75b681af4a53f15224e0358f48f7c79ac4637d2c3bb4fe31cb27395f7819ced",
"40c0011531401dc2f3ba7cc48fb38747dc653790054fe1f5a1109fe0b9d540bd",
"ae5228f55bb1deb0616af142436f843b5b64e2c0233a9a5a9e10dadcf3724dac",
"b8a3addd86a51ace580855cd08b6383d1f8dd61d8a3dbbb9356f6e99811eb63b",
"0f8a7141befc7cad5b03ccbc18a14985809... | 1.276667 |
pubchem:914 | COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)cc1 | 339436ae43a19686c416a7069e441f83cb4168e3aab115eefe999cb1768df06d | [
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1",
"CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1",
"CCCOc1ccc(C2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OC",
"NC1=N[C@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1",
"COC(=O)C=C1OC(=N)C(C#N)C(c2ccc3c(c2Cl)OCO3)C1C(=O)OC",
"COc1cc... | [
"f75b681af4a53f15224e0358f48f7c79ac4637d2c3bb4fe31cb27395f7819ced",
"40c0011531401dc2f3ba7cc48fb38747dc653790054fe1f5a1109fe0b9d540bd",
"ae5228f55bb1deb0616af142436f843b5b64e2c0233a9a5a9e10dadcf3724dac",
"b8a3addd86a51ace580855cd08b6383d1f8dd61d8a3dbbb9356f6e99811eb63b",
"0f8a7141befc7cad5b03ccbc18a14985809... | 1.276667 |
pubchem:914 | COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)cc1 | 339436ae43a19686c416a7069e441f83cb4168e3aab115eefe999cb1768df06d | [
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"OC[C@H](S)CS",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1",
"Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
"OC[C@@H]1O[C@@H](N2CCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)[C@@H](O)[C@H](O)[C@... | [
"664126eb77bbc0409542f9ab742f92f57825f2bd4b4876f6b74f3592386d9045",
"586050464894fc69b27302688e957497eb0359d7b5f6050ef156b1a41b7e1fcd",
"9c53adc3612b886d5f6948e49755e6f57f4e3066d2e8f5ca70efc8d5d37cc32d",
"fba3c34b7d3b4c0b8fcd4d4debd10e532904d30fba8325cfde196c5d756029e7",
"1e5ec719522de10a864b5fd9ab097ee656d... | 1.276667 |
pubchem:914 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21 | 484ce231bf6d4227fc9dad4d41b22166816e3f2a2d8800efc371bfb1509864ad | [
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1",
"OC[C@H](S)CS",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2)cc1",
"Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
"OC[C@@H]1O[C@@H](N2CCN([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)[C@@H](O)[C@H](O)[C@... | [
"664126eb77bbc0409542f9ab742f92f57825f2bd4b4876f6b74f3592386d9045",
"586050464894fc69b27302688e957497eb0359d7b5f6050ef156b1a41b7e1fcd",
"9c53adc3612b886d5f6948e49755e6f57f4e3066d2e8f5ca70efc8d5d37cc32d",
"fba3c34b7d3b4c0b8fcd4d4debd10e532904d30fba8325cfde196c5d756029e7",
"1e5ec719522de10a864b5fd9ab097ee656d... | 1.276667 |
pubchem:914 | N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21 | 484ce231bf6d4227fc9dad4d41b22166816e3f2a2d8800efc371bfb1509864ad | [
"COCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21",
"CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1",
"O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1",
"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
"C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"O=C(NCCO)c1ccc(Cl)cc1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21"
] | [
"800b1578a357ba5587a2f657d9e8d545d45c63300da13759d82844839fc6d675",
"2286dbc4b4bd483f030629a658e581e1ea1f5d283e59d2ea19f7e23ba94351d3",
"6ab3918e105e033b2da5600c52cd4f2952ef90c3262f81cdca3459212dd331a7",
"cfde0905ca76b817618c29f22aec68e6c86231b0a81d440eca08501be9a2189c",
"32f26ddd4a4ad7615a63d8aceca77ddd462... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1 | 1e5299aa77bdb6b29f5124191af8308fb119de030aeff3caf1d23edfdafc5187 | [
"COCCn1c(=O)cnc2cnc(OCc3ccccc3)nc21",
"CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1",
"O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1",
"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1",
"C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2",
"O=C(NCCO)c1ccc(Cl)cc1",
"COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21"
] | [
"800b1578a357ba5587a2f657d9e8d545d45c63300da13759d82844839fc6d675",
"2286dbc4b4bd483f030629a658e581e1ea1f5d283e59d2ea19f7e23ba94351d3",
"6ab3918e105e033b2da5600c52cd4f2952ef90c3262f81cdca3459212dd331a7",
"cfde0905ca76b817618c29f22aec68e6c86231b0a81d440eca08501be9a2189c",
"32f26ddd4a4ad7615a63d8aceca77ddd462... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1 | 1e5299aa77bdb6b29f5124191af8308fb119de030aeff3caf1d23edfdafc5187 | [
"CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1",
"COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1",
"N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1",
"N=C(N)NCCCCN=C(N)N",
"O=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1",
"C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"
] | [
"14b2d6ae6f3421796d4cb80418581d6709d702786bee81bdba18f09d531fa7f7",
"e9889f5e2a8f15073aa2cf55ad97aeb1be5e6cc885301ff1e9a3de605fa2c0c0",
"7d851615575304f1e54a574dd39b98ae95707be384b08bb7b532a80a0d17656b",
"7bc87e65b5c272ea23928257ae0322c5cc40642ad4f47e6ba8572aea69453d59",
"eebf29451120b51d4fb168f0290652eb61e... | 1.276667 |
pubchem:914 | COCCNc1ncnc2ccc(-c3c(C)noc3C)cc12 | 8bf09bb898f23954990a6d5c02c07422d888c1903adc12b5e9d736df9d9899ac | [
"CCNc1nc(Oc2ccccc2)nc(OC(C)C(=O)OCC)n1",
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1",
"COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1",
"N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1",
"N=C(N)NCCCCN=C(N)N",
"O=C(O)c1cc(=O)[nH]c(SCc2ccccc2)n1",
"C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"
] | [
"14b2d6ae6f3421796d4cb80418581d6709d702786bee81bdba18f09d531fa7f7",
"e9889f5e2a8f15073aa2cf55ad97aeb1be5e6cc885301ff1e9a3de605fa2c0c0",
"7d851615575304f1e54a574dd39b98ae95707be384b08bb7b532a80a0d17656b",
"7bc87e65b5c272ea23928257ae0322c5cc40642ad4f47e6ba8572aea69453d59",
"eebf29451120b51d4fb168f0290652eb61e... | 1.276667 |
pubchem:914 | COCCNc1ncnc2ccc(-c3c(C)noc3C)cc12 | 8bf09bb898f23954990a6d5c02c07422d888c1903adc12b5e9d736df9d9899ac | [
"CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1",
"NC(CCP(=O)(O)O)C(=O)O",
"C[N+](C)(C)CC#CCN1CCCC1=O",
"O=C(O)C=Cc1c[nH]cn1",
"O=C(CCCc1ccccn1)c1ccccc1",
"O=C(c1ccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)cc1)N1CCCCC1"
] | [
"77e9395fc429e32eb9897c28181ced865e5ba20fb33e8220220f98d566b41abe",
"bcf185f1dc68ded17a5c1d0cf322143515ea76a4d0e91e1ffb582ca19b1d1b26",
"ad4683e1cca251c06c24f105ccfa2cd58005d99984d6229ce0000808da8358b3",
"19fd893131d8dee7ce7bdf7f970a87afd66f4a17f8d5276316d1d7b8d0867900",
"6b89f9d2d533ca143d0c368ea8dcfe5c68a... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1 | e3cfc59893c331ca0cc7df79ad5333d3f99c08e4221818c1fc7e5b9c4ee5b9ec | [
"CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\\C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1",
"NC(CCP(=O)(O)O)C(=O)O",
"C[N+](C)(C)CC#CCN1CCCC1=O",
"O=C(O)C=Cc1c[nH]cn1",
"O=C(CCCc1ccccn1)c1ccccc1",
"O=C(c1ccc(-n2c(O)c3c(c2O)CC(Cl)=CC3)cc1)N1CCCCC1"
] | [
"77e9395fc429e32eb9897c28181ced865e5ba20fb33e8220220f98d566b41abe",
"bcf185f1dc68ded17a5c1d0cf322143515ea76a4d0e91e1ffb582ca19b1d1b26",
"ad4683e1cca251c06c24f105ccfa2cd58005d99984d6229ce0000808da8358b3",
"19fd893131d8dee7ce7bdf7f970a87afd66f4a17f8d5276316d1d7b8d0867900",
"6b89f9d2d533ca143d0c368ea8dcfe5c68a... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1 | e3cfc59893c331ca0cc7df79ad5333d3f99c08e4221818c1fc7e5b9c4ee5b9ec | [
"CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1",
"OC1(C(O)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)CCCCC1",
"CC(=O)OC[C@@H]1O[C@H](C/C=N\\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n([C@@H](C)c4ccccc4)c3O)CC[C@H]12",
"OC[C@@H](O)[C@@H](O)[C@... | [
"1303ea17365ec97de68f5a6a7670515c8007bb87539561704e0cc46d2693b08c",
"2bc39fc4ae29a2241718cdab117838fcece240c899c0ab3a9df08f078a0e683f",
"f0a14c58c09f48952594d5544b22fbad0c61a2271832f007c2afac3525fa0d08",
"abf5ad5d08f583ba548014c9a546de49527ef96cd1b69741d5c2c4324d75b56c",
"3baeb247b9f477e64b512930b1a8d265a04... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 9217b7368e28e6e84dad72b13acab6c7862951a312f9cbea335856b0f575eb8a | [
"CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1",
"OC1(C(O)(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)CCCCC1",
"CC(=O)OC[C@@H]1O[C@H](C/C=N\\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O",
"C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n([C@@H](C)c4ccccc4)c3O)CC[C@H]12",
"OC[C@@H](O)[C@@H](O)[C@... | [
"1303ea17365ec97de68f5a6a7670515c8007bb87539561704e0cc46d2693b08c",
"2bc39fc4ae29a2241718cdab117838fcece240c899c0ab3a9df08f078a0e683f",
"f0a14c58c09f48952594d5544b22fbad0c61a2271832f007c2afac3525fa0d08",
"abf5ad5d08f583ba548014c9a546de49527ef96cd1b69741d5c2c4324d75b56c",
"3baeb247b9f477e64b512930b1a8d265a04... | 1.276667 |
pubchem:914 | CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1 | 9217b7368e28e6e84dad72b13acab6c7862951a312f9cbea335856b0f575eb8a | [
"O=C(c1csnn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2",
"COC(=O)C/C=C\\[C@@H](C)[C@@H](/C=N\\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1",
"N=C(N)N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1",
"COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)C(=N)O2",
"CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(C... | [
"896a6aee0e2109720c2ae28478882a839099b3b00a15355fa0f6504107d63000",
"4067b80360e7f5082bb5fd5d852c5cfae1cc651b41a2e3ed59d5ff49c41300c4",
"3358684de81b2e734cd725064982fadf7c7e2e8bdac0a1beeffa6b3579bc9c43",
"cc4773c3b4b13dfbef217b7418689e3329001ca171d8e2a0a38ab38294395f70",
"c4bc0eb8ef105b6b352ea87ca83677de57d... | 1.276667 |
pubchem:914 | Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1 | 465402d6a6ff00387ab045421da7dbeb627913e02b7343828aec6ec65d2f556b | [
"O=C(c1csnn1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2",
"COC(=O)C/C=C\\[C@@H](C)[C@@H](/C=N\\OC[C@@H](O)COCc1ccco1)NS(=O)(=O)c1ccc(C)cc1",
"N=C(N)N=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1",
"COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)C(=N)O2",
"CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(C... | [
"896a6aee0e2109720c2ae28478882a839099b3b00a15355fa0f6504107d63000",
"4067b80360e7f5082bb5fd5d852c5cfae1cc651b41a2e3ed59d5ff49c41300c4",
"3358684de81b2e734cd725064982fadf7c7e2e8bdac0a1beeffa6b3579bc9c43",
"cc4773c3b4b13dfbef217b7418689e3329001ca171d8e2a0a38ab38294395f70",
"c4bc0eb8ef105b6b352ea87ca83677de57d... | 1.276667 |
pubchem:914 | Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1 | 465402d6a6ff00387ab045421da7dbeb627913e02b7343828aec6ec65d2f556b | [
"CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=[As](O)(O)c1ccc(NCc2ccccc2)cc1",
"Cc1cccc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)c1",
"O=C(O)Cc1sc2nc3ccccc3n2c1O",
"N#Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1",
"COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2"
] | [
"863fa49a630c456de5edee39d0d96725cece15edac7efb357753d18befb3ebff",
"a17e3cf5eb15d75b5da67c96b902e254f205e2104d64dc2695b88aaf9478b446",
"8a56852fe3cabcfcba367b780759bd602b7cec6642e16efb56019e0888451ee1",
"0ab7d10ee37081bc0965b340df9570374b8f29cfbb9c25b6e8541bc8a9b38ecd",
"f5a9d3b07e871c2e053862bf48e9415ae88... | 1.276667 |
pubchem:914 | COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1 | e18131b7d0f12836f4da7f16e52a7b914f0e35cb002f05dbffc7ebc4c5e11b39 | [
"CC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=[As](O)(O)c1ccc(NCc2ccccc2)cc1",
"Cc1cccc(CNc2cc(-c3ccc(C(=O)N(C)C)cc3)ncn2)c1",
"O=C(O)Cc1sc2nc3ccccc3n2c1O",
"N#Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1",
"COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2"
] | [
"863fa49a630c456de5edee39d0d96725cece15edac7efb357753d18befb3ebff",
"a17e3cf5eb15d75b5da67c96b902e254f205e2104d64dc2695b88aaf9478b446",
"8a56852fe3cabcfcba367b780759bd602b7cec6642e16efb56019e0888451ee1",
"0ab7d10ee37081bc0965b340df9570374b8f29cfbb9c25b6e8541bc8a9b38ecd",
"f5a9d3b07e871c2e053862bf48e9415ae88... | 1.273333 |
pubchem:914 | COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1 | e18131b7d0f12836f4da7f16e52a7b914f0e35cb002f05dbffc7ebc4c5e11b39 | [
"COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1",
"CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)O",
"CNc1ncncc1-c1c(C)noc1C",
"CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1",
"c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1",
"Oc1c2c(c(O)n1-c1ccc(F)c... | [
"7facc369969495490aca279616cb15fd0752b0ee9bba9a0137b5e7e16fb74817",
"6ec1369bf8dffa9f865b4a4fc938d5edf08fdcb623ef9d3f178ff562c72d2da8",
"40bb244f8b0979f818fcc5d89f5de6a7c04de1081e28dd343898c5b7a5ca479b",
"89a9a8906527fb49ed7feb788c751ef10a8184cbf3ec6562da40f65e43478d64",
"7bbe225e3ec1204ca73bcce88eaf5c4ef14... | 1.273333 |
pubchem:914 | CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1 | ffb47ff2315d9c0abcd17c999486df2d28c5c6cf3880b8964634d34030f5b145 | [
"COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1",
"CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)O",
"CNc1ncncc1-c1c(C)noc1C",
"CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1",
"c1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1",
"Oc1c2c(c(O)n1-c1ccc(F)c... | [
"7facc369969495490aca279616cb15fd0752b0ee9bba9a0137b5e7e16fb74817",
"6ec1369bf8dffa9f865b4a4fc938d5edf08fdcb623ef9d3f178ff562c72d2da8",
"40bb244f8b0979f818fcc5d89f5de6a7c04de1081e28dd343898c5b7a5ca479b",
"89a9a8906527fb49ed7feb788c751ef10a8184cbf3ec6562da40f65e43478d64",
"7bbe225e3ec1204ca73bcce88eaf5c4ef14... | 1.273333 |
pubchem:914 | CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1 | ffb47ff2315d9c0abcd17c999486df2d28c5c6cf3880b8964634d34030f5b145 | [
"CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1",
"Clc1ccccc1-c1cncnc1NCCc1c[nH]cn1",
"Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1",
"Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1",
"CN(Cc1ccccc1)Cc1c[nH]c2ccccc12",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ncc2nc(-c... | [
"5c194aa1129a808fc0fbd2f527efa7c7864d0c0c52a76bd2668b3dc5532f3b4b",
"c34600166a677354635ae7b875222c6e05b127d4db9fbeaade8b55b5eb3d0088",
"1dfac9df341fe231efb367c10a8b001a494e2e9ae7983a4604e0d517f86d33fa",
"eead8a0b5009d27b1cfbf45dcac344ab4c004c7b9b0a34ca4ee6a5e8d93b9e87",
"7dbd9d0c568f874f6692e5d14a4c10b84f9... | 1.273333 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1 | fd4fdd9c99df5569714c895bb6b1bac048022ed86298ebc8077266ad92ff0523 | [
"CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1",
"Clc1ccccc1-c1cncnc1NCCc1c[nH]cn1",
"Cc1ccc(S(=O)(=O)OC2CCN(C)CC2)cc1",
"Cc1cccc(CNc2ncncc2-c2ccc(C(=O)N(C)C)cc2)c1",
"CN(Cc1ccccc1)Cc1c[nH]c2ccccc12",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ncc2nc(-c... | [
"5c194aa1129a808fc0fbd2f527efa7c7864d0c0c52a76bd2668b3dc5532f3b4b",
"c34600166a677354635ae7b875222c6e05b127d4db9fbeaade8b55b5eb3d0088",
"1dfac9df341fe231efb367c10a8b001a494e2e9ae7983a4604e0d517f86d33fa",
"eead8a0b5009d27b1cfbf45dcac344ab4c004c7b9b0a34ca4ee6a5e8d93b9e87",
"7dbd9d0c568f874f6692e5d14a4c10b84f9... | 1.273333 |
pubchem:914 | CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1 | fd4fdd9c99df5569714c895bb6b1bac048022ed86298ebc8077266ad92ff0523 | [
"O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2",
"COc1ccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c(OC)c1",
"COc1ccc(CNc2ncncc2-c2cccc(C#N)c2)c(OC)c1",
"O=C1c2ccccc2C(=O)N1CCCSc1ccccc1",
"c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1",
"CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1",
"C=CCc1ccccc1OC[C@H](O)CNC(C)C"
] | [
"5fffe6c8f0b25556a97c904ce6adc234eab3cea6e13fc09b1059326a66e07b7a",
"7aab9e34c7a1823b11c7d88f15cdf3d2b101a6c420e06082f133b6b44f300324",
"bd269a7a926c336097adf6dea0240b2090b5c15214ba22c3a402e6c5ce5f12f0",
"cb1ac75bf925841b80259f7747acad5acbfae2b55712cceb7005a09cf2cae61a",
"a8b1f70a0950c8c3980d1d363fd7353c63e... | 1.273333 |
pubchem:914 | COc1ccccc1-c1cncnc1NCCN1CCOCC1 | 9ca6d424b60ebf7d2c79ad72afd5454b90744dc3fe66fbf1ae6ae29b52f1d7f3 | [
"O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2",
"COc1ccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c(OC)c1",
"COc1ccc(CNc2ncncc2-c2cccc(C#N)c2)c(OC)c1",
"O=C1c2ccccc2C(=O)N1CCCSc1ccccc1",
"c1csc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1",
"CN(Cc1ccco1)c1ccnc(-c2cccc(C#N)c2)n1",
"C=CCc1ccccc1OC[C@H](O)CNC(C)C"
] | [
"5fffe6c8f0b25556a97c904ce6adc234eab3cea6e13fc09b1059326a66e07b7a",
"7aab9e34c7a1823b11c7d88f15cdf3d2b101a6c420e06082f133b6b44f300324",
"bd269a7a926c336097adf6dea0240b2090b5c15214ba22c3a402e6c5ce5f12f0",
"cb1ac75bf925841b80259f7747acad5acbfae2b55712cceb7005a09cf2cae61a",
"a8b1f70a0950c8c3980d1d363fd7353c63e... | 1.27 |
pubchem:914 | COc1ccccc1-c1cncnc1NCCN1CCOCC1 | 9ca6d424b60ebf7d2c79ad72afd5454b90744dc3fe66fbf1ae6ae29b52f1d7f3 | [
"O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1",
"COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1",
"Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C",
"CO[C@@H]1/C=C\\CC(=O)NC(C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\\CC(=O)OC[C@H]1C",
"O=c1cc(O)n2c(n1)SCCC2",
"CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C"... | [
"f85b441374cc219ab3a0e214a3228838430b593dfebd8095d570fda7af52d7b9",
"39ed5eb20645a9077e08c0074b3d7e39d3789a576b0a3db77644a679e1f90577",
"13319755e90429f9dd05448fcb2099d4585c8a73d32eaa50cc59c45ceae0bdc5",
"fc5f7daa6284d9915bdc88380b3402f77725a85ff2434cc92b9c9db8488e00c4",
"4481494e242afc244c2be5ff693c7870991... | 1.27 |
pubchem:914 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1 | 4787fa9c68fbdd7d87e769c1f9908f68026fd6ab70ac152ca7bfe0e7452bcfa5 | [
"O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1",
"COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1",
"Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C",
"CO[C@@H]1/C=C\\CC(=O)NC(C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\\CC(=O)OC[C@H]1C",
"O=c1cc(O)n2c(n1)SCCC2",
"CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C"... | [
"f85b441374cc219ab3a0e214a3228838430b593dfebd8095d570fda7af52d7b9",
"39ed5eb20645a9077e08c0074b3d7e39d3789a576b0a3db77644a679e1f90577",
"13319755e90429f9dd05448fcb2099d4585c8a73d32eaa50cc59c45ceae0bdc5",
"fc5f7daa6284d9915bdc88380b3402f77725a85ff2434cc92b9c9db8488e00c4",
"4481494e242afc244c2be5ff693c7870991... | 1.27 |
pubchem:914 | CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1 | 4787fa9c68fbdd7d87e769c1f9908f68026fd6ab70ac152ca7bfe0e7452bcfa5 | [
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1",
"Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2",
"c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1",
"CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@@H]([C@@H]3C=C4C[C@@H](OC(C)=O)CC[C@]4(C)C4=C3[C@H]3C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]3(C)CC4)C3=C2CC[C@@]2(C)[C@H]4[C@@H](C... | [
"93906bb3b6f3109793f822ee26b638edbe1cb9ca75da0ea460f1da02b5cd6843",
"a6943d2d56308fbaa664ce0a7e04980faa06efb1b31f39a47268949e731ad437",
"a32bc972ca5a9ddffbbf9a26f37f738272cdfb74d652036218acf61772caf11b",
"fe74d7d07bd5845f1ad46919f15fd3589283fded6d2859b76e27d3814a44ccd6",
"edb6ec126ae56676e33fa6566a138f9d218... | 1.27 |
pubchem:914 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21 | 359018c978886c9a7787f5160effdb9a499ab21a1c7753be1e33a955a8a8dc87 | [
"N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1",
"Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2",
"c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1",
"CC(=O)O[C@@H]1CC[C@]2(C)C(=C[C@@H]([C@@H]3C=C4C[C@@H](OC(C)=O)CC[C@]4(C)C4=C3[C@H]3C[C@@H]5O[C@@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]3(C)CC4)C3=C2CC[C@@]2(C)[C@H]4[C@@H](C... | [
"93906bb3b6f3109793f822ee26b638edbe1cb9ca75da0ea460f1da02b5cd6843",
"a6943d2d56308fbaa664ce0a7e04980faa06efb1b31f39a47268949e731ad437",
"a32bc972ca5a9ddffbbf9a26f37f738272cdfb74d652036218acf61772caf11b",
"fe74d7d07bd5845f1ad46919f15fd3589283fded6d2859b76e27d3814a44ccd6",
"edb6ec126ae56676e33fa6566a138f9d218... | 1.27 |
pubchem:914 | COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21 | 359018c978886c9a7787f5160effdb9a499ab21a1c7753be1e33a955a8a8dc87 | [
"CC(Br)C(=O)NC(CO)C(=O)O",
"COc1cc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)cc2c1OCO2",
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@]4(C)CC[C@@H]32)C1",
"NC(=O)c1ccccc1",
"COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1",
"O=C1CC(C(=O)O)c2ccccc2N1",
"COc1ccc(Oc2ncc3nc(-c4ccc(OC)c... | [
"efe6e32226c548b04465c50837832d790e4172fadaa111edd42fba8fc1f9841a",
"18e8db21b90657798ff768f443b3f4e584d1c47564711cb37405e947c1b8b1b3",
"ed40b29eba333a2ce63bcabc780e3d2db8eec38a4e16d815e407705a857430ac",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"8e91e413811cdbe76b93975bb7bd9c3980f... | 1.27 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1 | f18f5fd570a6d13c300b95839a7c7e820bd1b8773447095b1b8ad177d1d27e66 | [
"CC(Br)C(=O)NC(CO)C(=O)O",
"COc1cc(C2c3c(cc(C)n(Cc4ccccn4)c3=O)OC(=N)C2C#N)cc2c1OCO2",
"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](c5cc(C(F)(F)F)n(C(C)=O)n5)[C@]4(C)CC[C@@H]32)C1",
"NC(=O)c1ccccc1",
"COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1",
"O=C1CC(C(=O)O)c2ccccc2N1",
"COc1ccc(Oc2ncc3nc(-c4ccc(OC)c... | [
"efe6e32226c548b04465c50837832d790e4172fadaa111edd42fba8fc1f9841a",
"18e8db21b90657798ff768f443b3f4e584d1c47564711cb37405e947c1b8b1b3",
"ed40b29eba333a2ce63bcabc780e3d2db8eec38a4e16d815e407705a857430ac",
"938a783c4e867ddf7fcd0341a56a9792e1a4e27acd23686df1a448dc0aaf1087",
"8e91e413811cdbe76b93975bb7bd9c3980f... | 1.27 |
pubchem:914 | CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1 | f18f5fd570a6d13c300b95839a7c7e820bd1b8773447095b1b8ad177d1d27e66 | [
"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1",
"CN(CCNC(=O)c1ccc(C=NO)nc1)Cc1ccccc1",
"C[C@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1",
"CCCCC[C@H](O)CCCC(=O)O",
"CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC",
"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O",
... | [
"8fd114637cd28cac9382546d4c59b87d2df5a8b9ecd6cfcf05a660212a3d5967",
"e57fec5fd3f2522d4667cff12663df7700a8b952b6855a2b3df73abfca0719fe",
"68bc77096b20f84e455b79c871eb5120006657c8d2d2d14d98accd6436fb8386",
"12bcbd2ac49978898befeb65691a04c1b5d2ede2a4ccc9de4e433f716893d673",
"5593e272904d3cda5d5746d1a7992e8c9a8... | 1.27 |
pubchem:915 | CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | dcdc3e806aa0a5fb61119133c3cea9d8f4f614665b66e29b35386ad200125538 | [
"C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1",
"Nc1nc(=O)c2ncn(COCCO)c2[nH]1",
"COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1",
"O=C1C(=O)N(CCN2CCOCC2)C(c2cccnc2)C1C(=O)c1cc2ccccc2o1",
"NC(Cc1ccc(Cl)cc1)C(=O)O",
"O=C(Nc1ccccc1)N1CCCC2(CCNCC2)C1",
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1"
] | [
"2138e8cc6b3c16251d46af83928d70518405f6b055b0de32c517cff3175ca78b",
"828104b67bac32fe83a8df46ffebfe206154407967cf1966175b23a0d33a3a9a",
"8df90fffa312d62f51387600afa7cdc539d613829a6ca995829a75f911e42450",
"7481d70a84074d2ec54910b30fea89bf553f6bf39d06748aaeb3af4916707dcf",
"8672460823acadb43b0e7688be3231fe56a... | 1.379535 |
pubchem:915 | CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | dcdc3e806aa0a5fb61119133c3cea9d8f4f614665b66e29b35386ad200125538 | [
"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"Brc1ccc([C@H]2CN3CCSC3=N2)cc1",
"NCCS(=O)O",
"CCOc1nc(-c2ccncc2)nc2ccccc12",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NC2CC2)[C@H](O)[C@@H]1O",
"N#CC(C=NC(=S)c1ccncc1)c1nc2ccccc2s1",
"Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)c(C)c1"
] | [
"379a73bde6f19929fb1552434ab7b626ab3245d270871cd76900705c6d8ec7c9",
"e8174698635c3ee23da21bd47aa54b122416f2fd1ccf9f1a8125e525b38ba8e5",
"9a20bca6c82ab95dbf0b7f64414f4a1aa315a48e98b93494cdff8aeb8d410b0c",
"203180cf94d09d070fc8e7bea0c558a3cecf1a6aeaa172c5e93a38096ffab8d3",
"19ba708cde00e1909f389094ed7db965edb... | 1.379535 |
pubchem:915 | CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CC=C5CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 | 94c9cd6d2ca7828940a61cf11276a170f93e6082c60231fa33153920b299da60 | [
"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"Brc1ccc([C@H]2CN3CCSC3=N2)cc1",
"NCCS(=O)O",
"CCOc1nc(-c2ccncc2)nc2ccccc12",
"Nc1ncnc2c1ncn2[C@@H]1OC(C(=O)NC2CC2)[C@H](O)[C@@H]1O",
"N#CC(C=NC(=S)c1ccncc1)c1nc2ccccc2s1",
"Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)c(C)c1"
] | [
"379a73bde6f19929fb1552434ab7b626ab3245d270871cd76900705c6d8ec7c9",
"e8174698635c3ee23da21bd47aa54b122416f2fd1ccf9f1a8125e525b38ba8e5",
"9a20bca6c82ab95dbf0b7f64414f4a1aa315a48e98b93494cdff8aeb8d410b0c",
"203180cf94d09d070fc8e7bea0c558a3cecf1a6aeaa172c5e93a38096ffab8d3",
"19ba708cde00e1909f389094ed7db965edb... | 1.376529 |
pubchem:915 | CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CC=C5CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 | 94c9cd6d2ca7828940a61cf11276a170f93e6082c60231fa33153920b299da60 | [
"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
"CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(Cc4ccccc4)c3O)CC[C@@H]12",
"COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC",
"COCCNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12",
"CC(=O)OC[C@H]1O[C@@H](O/N=C(\\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]... | [
"f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8",
"5a0d08aa91d2623f9fc4a8911938c0534ea0c253b7cd9611a670461a213af749",
"97d6fd7abea391e4ecf88ed7bd9c83c95dcb0b16c3574675478c7a722b2d2cc1",
"b57a7a2f82d8e34f1e1f662c30071dd2a43efbfb58a5fc148c34deda074db584",
"45db5cc548f0da641166d47f710e0dde95e... | 1.376529 |
pubchem:915 | CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CC=C4CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C | 17f1c4a54b7155f517db754f7f997459f6a7ee3554690df5e1f1e52a6559f455 | [
"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1",
"CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(Cc4ccccc4)c3O)CC[C@@H]12",
"COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC",
"COCCNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12",
"CC(=O)OC[C@H]1O[C@@H](O/N=C(\\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]... | [
"f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8",
"5a0d08aa91d2623f9fc4a8911938c0534ea0c253b7cd9611a670461a213af749",
"97d6fd7abea391e4ecf88ed7bd9c83c95dcb0b16c3574675478c7a722b2d2cc1",
"b57a7a2f82d8e34f1e1f662c30071dd2a43efbfb58a5fc148c34deda074db584",
"45db5cc548f0da641166d47f710e0dde95e... | 1.370069 |
pubchem:915 | CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@@H]2[C@@H]3CC=C4CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C | 17f1c4a54b7155f517db754f7f997459f6a7ee3554690df5e1f1e52a6559f455 | [
"CS(=O)(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1",
"CC(C)(C)c1c2c(c(C(C)(C)C)c3c1OCN(Cc1ccccc1)C3)OCN(Cc1ccccc1)C2",
"CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](O)[C@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@@H]23)[C@H]14",
"Clc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1",
"COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2C(C(=O)O)... | [
"cad6b01c232d0e9fae9e042be5982fb9630fbd3c7d920afa9e051438d9407e3a",
"ea4cdfe8c2ff0d9d0a4c83e64284a54044e596819e462ff832601dc1fd3165e3",
"ddcc7f9c619b73955e779b67fe251cd2c946c8c5ba2b9d1c29ff920658f3a95f",
"e0904e269da1406a1099cb3307d9a3856b82708c3903bcd8cf51dd7a53125c1e",
"f45dde9b89635f9d3ab1bea95f0ad911cce... | 1.370069 |
pubchem:915 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1C(=O)CO | f26921b113bea8016b81af3eb197fa205008ff3e17de54dd9df2de3fac8b21e6 | [
"CS(=O)(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1",
"CC(C)(C)c1c2c(c(C(C)(C)C)c3c1OCN(Cc1ccccc1)C3)OCN(Cc1ccccc1)C2",
"CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@@H](O)[C@H]5[C@](O)(C[C@@H]6OC)[C@H](C[C@@H]23)[C@H]14",
"Clc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1",
"COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2C(C(=O)O)... | [
"cad6b01c232d0e9fae9e042be5982fb9630fbd3c7d920afa9e051438d9407e3a",
"ea4cdfe8c2ff0d9d0a4c83e64284a54044e596819e462ff832601dc1fd3165e3",
"ddcc7f9c619b73955e779b67fe251cd2c946c8c5ba2b9d1c29ff920658f3a95f",
"e0904e269da1406a1099cb3307d9a3856b82708c3903bcd8cf51dd7a53125c1e",
"f45dde9b89635f9d3ab1bea95f0ad911cce... | 1.360034 |
pubchem:915 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1C(=O)CO | f26921b113bea8016b81af3eb197fa205008ff3e17de54dd9df2de3fac8b21e6 | [
"C[C@H]1[C@@H](O)[C@@H](C)/C=C\\C=CCC/C=C\\C=C/C=C\\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C",
"O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1",
"Cc1cc(=O)oc2cc(O)ccc12",
"O=C(O... | [
"ea26f5bb82f0c07452aea439a14fabcea98bdb5e061b3bc4f9d90a1280bdc390",
"541aad76bfbe29a19e1833d2ce19eaa4cb5120c91d5db97a09ab9fc7b6b6b5f3",
"f236d6fae6bb0c8f7cb7ddc05d1930ff83440a1250abacf701a094e43f0257b3",
"b3d87dea1e5518c0e588690500f29eb92098cf84466c5df48b19b80af0d09046",
"6cac8525f2c31b249ff631306b61d88e2e0... | 1.360034 |
pubchem:915 | C[C@@H]1C[C@@H]2[C@H]3CC=C4CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO | 8b061a20c0750202f3993e64085ed699ee8fd7e9f763eb9d692ec2f9f5f3ea4c | [
"C[C@H]1[C@@H](O)[C@@H](C)/C=C\\C=CCC/C=C\\C=C/C=C\\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)C2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C",
"O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1",
"Cc1cc(=O)oc2cc(O)ccc12",
"O=C(O... | [
"ea26f5bb82f0c07452aea439a14fabcea98bdb5e061b3bc4f9d90a1280bdc390",
"541aad76bfbe29a19e1833d2ce19eaa4cb5120c91d5db97a09ab9fc7b6b6b5f3",
"f236d6fae6bb0c8f7cb7ddc05d1930ff83440a1250abacf701a094e43f0257b3",
"b3d87dea1e5518c0e588690500f29eb92098cf84466c5df48b19b80af0d09046",
"6cac8525f2c31b249ff631306b61d88e2e0... | 1.356689 |
pubchem:915 | C[C@@H]1C[C@@H]2[C@H]3CC=C4CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO | 8b061a20c0750202f3993e64085ed699ee8fd7e9f763eb9d692ec2f9f5f3ea4c | [
"c1ccc(CCCNc2nnnc3ccccc23)cc1",
"Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C",
"COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)cc1",
"CC(C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1",
"CN(C)CC/C=C1\\c2ccccc2Sc2cc(Cl)ccc21",
"c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1",
"Cc1nc2sc(C#N)c(N)c2c2c1CCCC2"
] | [
"beb034524df55f6a753558340c3a1d526a90a1c2f2d3af6f621a8cd45be1da88",
"9067fe312053c0da77338904fa30f775d8d1993963a32e0dd727eed42b2b90c7",
"f4f580541f85ec71a96d53f16c17cd7a79ab9d1f72e18bfdd414a7073be16d67",
"9f87b9e1decf063bfee9a78dd04294e4c601580dc8c4635948a6c8f9dc95ca99",
"ef978620c7737053a3e8d660424e5945e3e... | 1.356689 |
pubchem:915 | COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H](C[C@@H](OC)C[C@H](C2)O3)O4)co1 | 90662f78a37aea80e5138d004fd0e836f031416ac842e39adda776a49377c30a | [
"c1ccc(CCCNc2nnnc3ccccc23)cc1",
"Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C",
"COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)cc1",
"CC(C(=O)N(C)C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1",
"CN(C)CC/C=C1\\c2ccccc2Sc2cc(Cl)ccc21",
"c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1",
"Cc1nc2sc(C#N)c(N)c2c2c1CCCC2"
] | [
"beb034524df55f6a753558340c3a1d526a90a1c2f2d3af6f621a8cd45be1da88",
"9067fe312053c0da77338904fa30f775d8d1993963a32e0dd727eed42b2b90c7",
"f4f580541f85ec71a96d53f16c17cd7a79ab9d1f72e18bfdd414a7073be16d67",
"9f87b9e1decf063bfee9a78dd04294e4c601580dc8c4635948a6c8f9dc95ca99",
"ef978620c7737053a3e8d660424e5945e3e... | 1.353412 |
pubchem:915 | COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H](C[C@@H](OC)C[C@H](C2)O3)O4)co1 | 90662f78a37aea80e5138d004fd0e836f031416ac842e39adda776a49377c30a | [
"CC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1",
"C[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@@H](C)O[C@@H](CC(=O)O)C3)c(O)c1C2=O",
"CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]... | [
"83a10ec46b586ccfc42e8eb90f469609cf7bdbe368945bf62e9313faa837b872",
"6db7467eca77856b2cbafb2d94713701e74c34f8d23d0d972353413b3a7535ce",
"458667fb0a4ca8ce3f6af907dc412e0b57ae3963fbfa4c16935368b4d78c3a4b",
"d61dc3bc1dea0bc40de0b8e21e7c34dd056a88579069b8300a87149009bea382",
"83cbfd50c612945e96eaf445ffd46da59f0... | 1.353412 |
pubchem:915 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 67b2e17279448f8c5fa0d15ff9d5a2e165b0cbd1f674df9861354fd3f0bb2459 | [
"CC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1",
"C[C@H]1O[C@@H](CC(=O)O)CC2=C1C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)[C@@H](C)O[C@@H](CC(=O)O)C3)c(O)c1C2=O",
"CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]... | [
"83a10ec46b586ccfc42e8eb90f469609cf7bdbe368945bf62e9313faa837b872",
"6db7467eca77856b2cbafb2d94713701e74c34f8d23d0d972353413b3a7535ce",
"458667fb0a4ca8ce3f6af907dc412e0b57ae3963fbfa4c16935368b4d78c3a4b",
"d61dc3bc1dea0bc40de0b8e21e7c34dd056a88579069b8300a87149009bea382",
"83cbfd50c612945e96eaf445ffd46da59f0... | 1.353412 |
pubchem:915 | CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 67b2e17279448f8c5fa0d15ff9d5a2e165b0cbd1f674df9861354fd3f0bb2459 | [
"FC(F)(F)c1cccc(N2CCc3c[nH]nc32)c1",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1",
"Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1",
"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC... | [
"b03be4281a00a30459fd5ac706a46f4f175828a507f457eb9da76b3036015d29",
"8075d4d147d64b498d61d83a9dc8a6c516d4b6d9136f93ee8e35bdd9ce5f8b83",
"5d51b7297d2a8514bc06d8fce1bf00737a96078e4254aad47b4021f68c763349",
"9be03886f3d62fbf89f02453e2c0131da2569d2a67a4a2f59a7b004d37e925cd",
"8bd7e841edc6ca135a6d2f63af41d58332a... | 1.353412 |
pubchem:915 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1NCCc2c1[nH]c1ccc(O)cc21 | 0a18c3d08f0034233452aa4868c67911d88079d3fa9d3216f5a26c287a7a594b | [
"FC(F)(F)c1cccc(N2CCc3c[nH]nc32)c1",
"C=CC[C@@H]1C=C[C@@H](O/N=C\\c2ccc(C(=O)N3C(C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1",
"COc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1",
"Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1",
"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC... | [
"b03be4281a00a30459fd5ac706a46f4f175828a507f457eb9da76b3036015d29",
"8075d4d147d64b498d61d83a9dc8a6c516d4b6d9136f93ee8e35bdd9ce5f8b83",
"5d51b7297d2a8514bc06d8fce1bf00737a96078e4254aad47b4021f68c763349",
"9be03886f3d62fbf89f02453e2c0131da2569d2a67a4a2f59a7b004d37e925cd",
"8bd7e841edc6ca135a6d2f63af41d58332a... | 1.35 |
pubchem:915 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1NCCc2c1[nH]c1ccc(O)cc21 | 0a18c3d08f0034233452aa4868c67911d88079d3fa9d3216f5a26c287a7a594b | [
"CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@H]1[C@@H]2C",
"C=C(Br)CN(C)CC(=C)Br",
"Cc1cccc(CNc2cc(-c3ccccc3Cl)ncn2)c1",
"Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2",
"Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1",
"Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
"COc... | [
"4fb3ad1a45be99699dd1364ede7f02b16f5138e25cd0f58eb534558835093ec5",
"3dffc07586f00383a5010f7a92abbacc6719c8a9a2cacab9ce2fe0bea017b0e2",
"2b337f53255c6247cd9073abda5c6c5eb90f1ce6d470c75dacc29dfb3318779b",
"87c16279fb795cb86cbd4f263001bf58df51d83acaf3c66270e09faa483394c4",
"04fbd553b868112be116edba74d360a4c07... | 1.35 |
pubchem:915 | NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O | 3e50a60149be29cbf7e967baf9a1d4116b836cd3486c104931ccda2bbc5e7bc9 | [
"CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@H]1[C@@H]2C",
"C=C(Br)CN(C)CC(=C)Br",
"Cc1cccc(CNc2cc(-c3ccccc3Cl)ncn2)c1",
"Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2",
"Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1",
"Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
"COc... | [
"4fb3ad1a45be99699dd1364ede7f02b16f5138e25cd0f58eb534558835093ec5",
"3dffc07586f00383a5010f7a92abbacc6719c8a9a2cacab9ce2fe0bea017b0e2",
"2b337f53255c6247cd9073abda5c6c5eb90f1ce6d470c75dacc29dfb3318779b",
"87c16279fb795cb86cbd4f263001bf58df51d83acaf3c66270e09faa483394c4",
"04fbd553b868112be116edba74d360a4c07... | 1.346654 |
pubchem:915 | NC(Cc1ccc2oc3cc(=O)c4ccccc4c-3nc2c1)C(=O)O | 3e50a60149be29cbf7e967baf9a1d4116b836cd3486c104931ccda2bbc5e7bc9 | [
"COc1ccc(C(=O)N2CCC3(CCCN(CC(C)C)C3)CC2)cc1",
"C[C@]12CCC3c4ccc(O)cc4C(=O)CC3C1CC[C@@H]2O",
"CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12",
"CC(C)NC(=O)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1",
"CC1(C)OCC([C@H](O)C2=CCCCC2=O)CO1",
"CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)... | [
"51c72a52ccad2bbf1cd7f45f97b054d8e9575375f8c52ee6331d249588532c07",
"36044ecb259dfc3ca059dfa59a56c6bdf28b31418f902fd47d0d4325918b4b10",
"2214b8bcd856c5c988aa8ed553f3087626f95b0725eefc1f833f114ec2ed2afc",
"f25d58dfab5bdd748e92c84c3b03d316a68322544592ea1acb9bb7828a26c019",
"b4bce3b63f88125183f86d331412831d5fd... | 1.346654 |
pubchem:915 | COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1 | e8cf3b4b76ef886d31a4c1a0e65c81bc09190f3a664d2a4c251df8b47d967bde | [
"COc1ccc(C(=O)N2CCC3(CCCN(CC(C)C)C3)CC2)cc1",
"C[C@]12CCC3c4ccc(O)cc4C(=O)CC3C1CC[C@@H]2O",
"CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12",
"CC(C)NC(=O)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1",
"CC1(C)OCC([C@H](O)C2=CCCCC2=O)CO1",
"CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1",
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)... | [
"51c72a52ccad2bbf1cd7f45f97b054d8e9575375f8c52ee6331d249588532c07",
"36044ecb259dfc3ca059dfa59a56c6bdf28b31418f902fd47d0d4325918b4b10",
"2214b8bcd856c5c988aa8ed553f3087626f95b0725eefc1f833f114ec2ed2afc",
"f25d58dfab5bdd748e92c84c3b03d316a68322544592ea1acb9bb7828a26c019",
"b4bce3b63f88125183f86d331412831d5fd... | 1.343378 |
pubchem:915 | COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1 | e8cf3b4b76ef886d31a4c1a0e65c81bc09190f3a664d2a4c251df8b47d967bde | [
"FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1",
"CCCCCSc1nc(=O)c(CC(=O)O)c(C)[nH]1",
"O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2",
"CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1",
"O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1",
"CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@]4(C)[C@H]3CC[C... | [
"3c72e7efb96a6292073dcea9a97c8c3f74679d484d047320173ce277e5a0cb16",
"a71c666c8a440b0c6aa8e76eb9a51c0a65e16f986b990eecba0d0fdd04256be6",
"9fbd23af58799a193d4ce7eb2537a0ecfd645946b3f574007a9b96f8a17f1212",
"0d990f96ac3abb96e6686de027b07e28e338d4e8a2557152f05cc80f32c903d6",
"ffc7cb155dc29aae0a926346fa8d605a7e2... | 1.343378 |
pubchem:915 | Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nsc12 | 3b62a53d1b08695efc5c5b56b8d3b2d4cc4aef01e1d009837e831aa74172930c | [
"FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1",
"CCCCCSc1nc(=O)c(CC(=O)O)c(C)[nH]1",
"O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2",
"CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1",
"O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1",
"CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@]4(C)[C@H]3CC[C... | [
"3c72e7efb96a6292073dcea9a97c8c3f74679d484d047320173ce277e5a0cb16",
"a71c666c8a440b0c6aa8e76eb9a51c0a65e16f986b990eecba0d0fdd04256be6",
"9fbd23af58799a193d4ce7eb2537a0ecfd645946b3f574007a9b96f8a17f1212",
"0d990f96ac3abb96e6686de027b07e28e338d4e8a2557152f05cc80f32c903d6",
"ffc7cb155dc29aae0a926346fa8d605a7e2... | 1.343378 |
pubchem:915 | Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)nsc12 | 3b62a53d1b08695efc5c5b56b8d3b2d4cc4aef01e1d009837e831aa74172930c | [
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1",
"N=C(N)NS(=O)(=O)c1ccc(N)cc1",
"O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1",
"COc1cc(C[C@H](C)N)c(OC)cc1I",
"COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1",
"Cc1cccn2c(=O)c(/C=C(\\C#N... | [
"d83604aff1ccbf550b447fe5cbaa4dd71c5d5a734e4db2c8b8d149662cf14fc5",
"2accb86851c182265d10918eaefebca92acac1e3c55cb91350860014457286c0",
"9696268e20a6d8d0715cfbaebaa009acda6163c3ff90c89d6f9b1f097d968f86",
"5bff340fbfaafb59b81900eca4a14584baa78b1fe34a4ecc1ef46117cfe7f841",
"43e550d192aeb56da290a261b4627d474f5... | 1.343378 |
pubchem:915 | CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C | b1b511c438e016f10533653a2473f38b08258aaad29ffbabf285ca1988c6ef91 | [
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1",
"N=C(N)NS(=O)(=O)c1ccc(N)cc1",
"O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1",
"COc1cc(C[C@H](C)N)c(OC)cc1I",
"COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1",
"Cc1cccn2c(=O)c(/C=C(\\C#N... | [
"d83604aff1ccbf550b447fe5cbaa4dd71c5d5a734e4db2c8b8d149662cf14fc5",
"2accb86851c182265d10918eaefebca92acac1e3c55cb91350860014457286c0",
"9696268e20a6d8d0715cfbaebaa009acda6163c3ff90c89d6f9b1f097d968f86",
"5bff340fbfaafb59b81900eca4a14584baa78b1fe34a4ecc1ef46117cfe7f841",
"43e550d192aeb56da290a261b4627d474f5... | 1.333344 |
pubchem:915 | CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@]21C | b1b511c438e016f10533653a2473f38b08258aaad29ffbabf285ca1988c6ef91 | [
"O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1",
"NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21",
"COc1ccccc1-c1nccc(N2CCN(C)CC2)n1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F",
"C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2",
"COc1ccc2[nH]c3c(c2c1)CCNC3",
"Cc1noc(C)c1-c1cncnc1-n1ccnc1"
] | [
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"61feb5091cbe50a9db0bb1706272ca6daf9c777848b13a9ef1c4219847a90a89",
"027694c753633ce7f068bd961da5206c920188868e52674477c02f67c80d12d5",
"ebf935ab3a9b90859bae1fa2652ba4540389e5e89fdf2cf657828f3ebecff2dc",
"1a087c4233d06971ec31f0530df53e02ff2... | 1.333344 |
pubchem:915 | 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 | badea76ca5b537b0bc91f545a3c06f49426e8cb637cab16eae413cc626373fb5 | [
"O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1",
"NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21",
"COc1ccccc1-c1nccc(N2CCN(C)CC2)n1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1F",
"C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2",
"COc1ccc2[nH]c3c(c2c1)CCNC3",
"Cc1noc(C)c1-c1cncnc1-n1ccnc1"
] | [
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"61feb5091cbe50a9db0bb1706272ca6daf9c777848b13a9ef1c4219847a90a89",
"027694c753633ce7f068bd961da5206c920188868e52674477c02f67c80d12d5",
"ebf935ab3a9b90859bae1fa2652ba4540389e5e89fdf2cf657828f3ebecff2dc",
"1a087c4233d06971ec31f0530df53e02ff2... | 1.330004 |
pubchem:915 | 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 | badea76ca5b537b0bc91f545a3c06f49426e8cb637cab16eae413cc626373fb5 | [
"NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl",
"COC(=O)/C=c1/s/c(=C(/C#N)C(=O)N2CCCCC2)n(-c2ccccc2)c1=O",
"CC(C)(C)NCc1cc2ccccc2[nH]c1=O",
"CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1",
"Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccccc1",
"C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O",
... | [
"ce4e0c8a5f395dcb4805716d99db7dc5cc1640cf3cefacbc8adc1976fc6d1524",
"4584b836dbecca0263e29cdca890b076352256df722a199d8c9a049991a8769b",
"7d7e9f71a0238fb370b0aa9ad8b1bffaf9a0192d74cabcd0ec11eb2f6b419ed9",
"12debefdd8316657ec131c2a470a3875ed8d1ac08ff9bc3e82a448b9d432bb24",
"da6f57f14871e88ca46df05f13be40b2526... | 1.330004 |
pubchem:915 | CC1=C2CC(=O)C=C[C@]2(C)[C@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O | 1313724cfe2709aa26afa5dc1a75b64496ea568d5489843d7ab14d7dd6668a1f | [
"NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl",
"COC(=O)/C=c1/s/c(=C(/C#N)C(=O)N2CCCCC2)n(-c2ccccc2)c1=O",
"CC(C)(C)NCc1cc2ccccc2[nH]c1=O",
"CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1",
"Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccccc1",
"C=CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O",
... | [
"ce4e0c8a5f395dcb4805716d99db7dc5cc1640cf3cefacbc8adc1976fc6d1524",
"4584b836dbecca0263e29cdca890b076352256df722a199d8c9a049991a8769b",
"7d7e9f71a0238fb370b0aa9ad8b1bffaf9a0192d74cabcd0ec11eb2f6b419ed9",
"12debefdd8316657ec131c2a470a3875ed8d1ac08ff9bc3e82a448b9d432bb24",
"da6f57f14871e88ca46df05f13be40b2526... | 1.330004 |
pubchem:915 | CC1=C2CC(=O)C=C[C@]2(C)[C@H]2[C@@H](C1)[C@@H]1CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@@H]2O | 1313724cfe2709aa26afa5dc1a75b64496ea568d5489843d7ab14d7dd6668a1f | [
"COc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3nc(NC(C)=O)nn32)cc1",
"Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1",
"Cc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
"COc1cc(C2SCCCCCCCCCCSC(c3ccc(O)c(OC)c3)SCCCCCCCCCCS2)ccc1O",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NCc1ccc2c(c1)OCO2",
"CC1(C)CC(NC(=O)C23CCC(C)(C(=NO)C2)C3(C)C)CC(C)(C)... | [
"66602d934f29ad0fe4946d522631aca35fb0e94cf575d641b11ac03852c917f0",
"f2e4dca9701963711a18417b71913a426a47c20da7fe94f2ace2ec36e0a0c4fb",
"9304d203b3ff4047a617fa4fabe81cdd3b5ccd5777013b17606cc5fa2154632d",
"03a733dead70dbb7fa4f3fbdd3b4a5e4d5f99fffeca678c45b9b627e10cef776",
"90df42e601c9dd84cf529c96a341563eb84... | 1.330004 |
pubchem:915 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0998c9ef3927cd08b486004500be9f3319a8b6ebe636caf7c9f10aa166cd3f55 | [
"COc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3nc(NC(C)=O)nn32)cc1",
"Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1",
"Cc1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
"COc1cc(C2SCCCCCCCCCCSC(c3ccc(O)c(OC)c3)SCCCCCCCCCCS2)ccc1O",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NCc1ccc2c(c1)OCO2",
"CC1(C)CC(NC(=O)C23CCC(C)(C(=NO)C2)C3(C)C)CC(C)(C)... | [
"66602d934f29ad0fe4946d522631aca35fb0e94cf575d641b11ac03852c917f0",
"f2e4dca9701963711a18417b71913a426a47c20da7fe94f2ace2ec36e0a0c4fb",
"9304d203b3ff4047a617fa4fabe81cdd3b5ccd5777013b17606cc5fa2154632d",
"03a733dead70dbb7fa4f3fbdd3b4a5e4d5f99fffeca678c45b9b627e10cef776",
"90df42e601c9dd84cf529c96a341563eb84... | 1.323332 |
pubchem:915 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | 0998c9ef3927cd08b486004500be9f3319a8b6ebe636caf7c9f10aa166cd3f55 | [
"CCC(NC(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F",
"Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc21",
"CN(C)Cc1ccccc1-c1cc(Nc2ccccc2)ncn1",
"CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C(=O)O)cn2C",
"CP(=O)(O)CCCN",
"NC(=O)NCCS[C@H]1CCCC[C@@H]1O",
"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C"
] | [
"caf307fb3e1171831fcc0f254513b932c11ca1bf7a515dead5600dc8843c079f",
"c6037c94d8ebefbd7d635a82b51fd8dd44329ffce176bdb04a912329cf5f8d09",
"3f31ddb6a1bb1492bb9b9684ffcb881ca865efa9c177630e2da744b4e7f0a574",
"0751004e80bb827e090365343f5e58c98a0fb8778c05c9d6c7b4c2a4d5375f1c",
"b7471663d06148b0787ad23fc5068a95b3f... | 1.323332 |
pubchem:915 | CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 94ee33d0a852ebf0058a99a646f8f5166a3e87fb574cc8d6722b9366417ae331 | [
"CCC(NC(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F",
"Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc21",
"CN(C)Cc1ccccc1-c1cc(Nc2ccccc2)ncn1",
"CCN(CC)S(=O)(=O)c1ccc2c(c1)c(C(=O)O)cn2C",
"CP(=O)(O)CCCN",
"NC(=O)NCCS[C@H]1CCCC[C@@H]1O",
"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C"
] | [
"caf307fb3e1171831fcc0f254513b932c11ca1bf7a515dead5600dc8843c079f",
"c6037c94d8ebefbd7d635a82b51fd8dd44329ffce176bdb04a912329cf5f8d09",
"3f31ddb6a1bb1492bb9b9684ffcb881ca865efa9c177630e2da744b4e7f0a574",
"0751004e80bb827e090365343f5e58c98a0fb8778c05c9d6c7b4c2a4d5375f1c",
"b7471663d06148b0787ad23fc5068a95b3f... | 1.323332 |
pubchem:915 | CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | 94ee33d0a852ebf0058a99a646f8f5166a3e87fb574cc8d6722b9366417ae331 | [
"N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O",
"COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"C=C(C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1",
"COc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1... | [
"927de34393635b259bd8410ed0a2e148c6822d8b9cd386db4ab6f8e0f3428d9d",
"eb8f81c71346bd3f2aa6eee408c414d29416340b8d519ae2025eb0226bf5ee4a",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"0091821ec47c82c360e08ca667be43207469e23eb89f30cc630fe915511651b3",
"449c7c1b3387de45e1af201ce44c5ea5aef... | 1.323332 |
pubchem:915 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | e52bf76887e001a7500c71cc7243bda87e9313846267a9700753c970e4425e4d | [
"N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O",
"COC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"C=C(C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1",
"COc1cc2c(cc1OC)[C@@]13CCN4C=C5CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1... | [
"927de34393635b259bd8410ed0a2e148c6822d8b9cd386db4ab6f8e0f3428d9d",
"eb8f81c71346bd3f2aa6eee408c414d29416340b8d519ae2025eb0226bf5ee4a",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"0091821ec47c82c360e08ca667be43207469e23eb89f30cc630fe915511651b3",
"449c7c1b3387de45e1af201ce44c5ea5aef... | 1.320006 |
pubchem:915 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | e52bf76887e001a7500c71cc7243bda87e9313846267a9700753c970e4425e4d | [
"C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2",
"CCOC(=O)CNC(=O)CNC(=O)c1ccc(OCC(C)C)cc1",
"CN(C)Cc1ccccc1-c1nccc(NC2CC2)n1",
"Cn1c(NCCCO)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C",
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)cc1",
"COc1ccc(-n2c(O)c3c(c2O)C2C=CC3C2... | [
"3d377c7f2cfcdda46ead4d16a05721b37ab6196afff6464658434e075a10fc0e",
"01b357050661e14aca3d3da189c72fb43e3fcc5deb33c817e2ea509f703fd033",
"262cd8fe078c658d00a938b56cb544c95b60e396ead0acce972e385678886ae3",
"5e2599125f505710284e5f85f9bf1c3ae095f1d59a5ac2b06cdb06d93b2dcacb",
"e25f5eabae8262c2e43d49dc94e59851038... | 1.320006 |
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