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: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 | f191e7b06d218c1c8961ce45fb8f6c7be55dd9a9da201309b2b4010988d6e09f | [
"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 |
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 | f191e7b06d218c1c8961ce45fb8f6c7be55dd9a9da201309b2b4010988d6e09f | [
"Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O",
"N[C@@H]1C=CC=C(C(=O)O)C1",
"CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1",
"CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1",
"CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\\C#N)S(=O)(=O)c2ccccc2)CC1",
"O=C(NCCO)C1(c2ccccc2)CCCC1",
"O=c1c(CCc2ccccc2)nc2cnc(... | [
"c86c5199d9445f884ea34ea94cb11b8d2149d61068a0d1dca35eba72edb4d707",
"82bd6c0b6477e5deb941cfe1ada2a075e210d6add0ebf66d18df770011f1c2d2",
"54d6ac6c4a59f3a21b3d290be0d2b1de89db29bb936e20c3e9b14c7efb28907e",
"88fc13981e3283315c476d2aaa8b68ee2ca873a2f4f891d3c687d2067794c661",
"6cb66bf3631f0843201ae930a2198eab417... | 1.320006 |
pubchem:915 | CN1N=C(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23 | d766dfcbe4a951e31da0b3201b1795c08428502eb312ca9f05fe982c58ab599b | [
"Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O",
"N[C@@H]1C=CC=C(C(=O)O)C1",
"CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1",
"CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1",
"CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\\C#N)S(=O)(=O)c2ccccc2)CC1",
"O=C(NCCO)C1(c2ccccc2)CCCC1",
"O=c1c(CCc2ccccc2)nc2cnc(... | [
"c86c5199d9445f884ea34ea94cb11b8d2149d61068a0d1dca35eba72edb4d707",
"82bd6c0b6477e5deb941cfe1ada2a075e210d6add0ebf66d18df770011f1c2d2",
"54d6ac6c4a59f3a21b3d290be0d2b1de89db29bb936e20c3e9b14c7efb28907e",
"88fc13981e3283315c476d2aaa8b68ee2ca873a2f4f891d3c687d2067794c661",
"6cb66bf3631f0843201ae930a2198eab417... | 1.316667 |
pubchem:915 | CN1N=C(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23 | d766dfcbe4a951e31da0b3201b1795c08428502eb312ca9f05fe982c58ab599b | [
"CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C4CCCCC4)c3O)CC[C@@H]12",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1",
"NS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl",
"CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1",
"CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC",
"O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1",
... | [
"450641b98144b88e771d436a212bc53d80add8bc9bc85851f2dc079ef498372c",
"2f15f55fd5cf18e8e702dae7958301ccbe06c6573afd7afca41eacc2a5d3de8d",
"a2ddd6d1ec2a72e204c63427c16f62b84389fd0fe2285117c830050248fbe2e8",
"129f321d59a0706ec4dd4182b4eecbb192382ad6af1c85956e536b92651735f1",
"1cc87075b0da10af75d5d4c52501e05e832... | 1.316667 |
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 | 25e46a938b49df70ab12f6b57ef3302b4094504b115670f7c1748ccb20c96480 | [
"CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C4CCCCC4)c3O)CC[C@@H]12",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1",
"NS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl",
"CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CCNCC3)c2c1",
"CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC",
"O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1",
... | [
"450641b98144b88e771d436a212bc53d80add8bc9bc85851f2dc079ef498372c",
"2f15f55fd5cf18e8e702dae7958301ccbe06c6573afd7afca41eacc2a5d3de8d",
"a2ddd6d1ec2a72e204c63427c16f62b84389fd0fe2285117c830050248fbe2e8",
"129f321d59a0706ec4dd4182b4eecbb192382ad6af1c85956e536b92651735f1",
"1cc87075b0da10af75d5d4c52501e05e832... | 1.316667 |
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 | 25e46a938b49df70ab12f6b57ef3302b4094504b115670f7c1748ccb20c96480 | [
"Nc1ccc(S(=O)(=O)NCCS(=O)(=O)O)cc1",
"Cc1c([C@@H](C)[C@H]2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C",
"Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1",
"CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1csnn1)CC2",
"Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"CC1CCc2cc(F)cc3c(... | [
"aa63ef4e910344d4542f5f33aaa3dffabc765a834dbb248d1e41f2cbc2e5125f",
"fc9592c8e115cc98e47e0983e6c4b52c77e8f8421b0ca2717f887706b4499143",
"ffe4f0f7ef3481aa5ef6b62419147ef19e3a72eace34431f5c6eb15f6a1ef5cb",
"4c4aadf98ed26e45c25dc26619e65c2a080d8dba80e7a0a1243bef78b091d62a",
"753c79178bfaca78c5132df02a744c2b9ae... | 1.316667 |
pubchem:915 | O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1 | b59a37ae59440961b6f06935a372cfd3e6824b55709f215700a38680483fe757 | [
"Nc1ccc(S(=O)(=O)NCCS(=O)(=O)O)cc1",
"Cc1c([C@@H](C)[C@H]2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C",
"Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1",
"CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1csnn1)CC2",
"Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"CC1CCc2cc(F)cc3c(... | [
"aa63ef4e910344d4542f5f33aaa3dffabc765a834dbb248d1e41f2cbc2e5125f",
"fc9592c8e115cc98e47e0983e6c4b52c77e8f8421b0ca2717f887706b4499143",
"ffe4f0f7ef3481aa5ef6b62419147ef19e3a72eace34431f5c6eb15f6a1ef5cb",
"4c4aadf98ed26e45c25dc26619e65c2a080d8dba80e7a0a1243bef78b091d62a",
"753c79178bfaca78c5132df02a744c2b9ae... | 1.316667 |
pubchem:915 | O=C1CC(c2ccccc2)n2nc(NS(=O)(=O)c3ccccc3)nc2N1 | b59a37ae59440961b6f06935a372cfd3e6824b55709f215700a38680483fe757 | [
"COCCNc1ncnc2ccc(-c3ccccc3OC)cc12",
"O=C(O)CCCN1CCCCC1",
"OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"Cn1c(=O)c2[nH]c(CCCCC(=O)O)nc2n(C)c1=O",
"COc1ccccc1-c1cncnc1NCc1cccs1",
"CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O",
"O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1"
] | [
"a2841a71bba92856a62cd66e3d4de9a81fdc7b0de0c7076a89e3e5e594836d70",
"fb7485b688f2d923263e159b85ac2641a8f6125cf012a50d8c44ba9359084fd8",
"6f07451f9f5cfb524acdea1283b497da515588d959721168a7881d7e90540a4b",
"28661602222a938e8a942f8d17c72714cf80ece3d5b1db82ee450e12baa6aeed",
"2e157e735cb887a2cb5dde5655c5640d442... | 1.316667 |
pubchem:915 | CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O | f2679ed4b13a3df280c567e834eda9d01fa9322594e929868a2a79c312dfc486 | [
"COCCNc1ncnc2ccc(-c3ccccc3OC)cc12",
"O=C(O)CCCN1CCCCC1",
"OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"Cn1c(=O)c2[nH]c(CCCCC(=O)O)nc2n(C)c1=O",
"COc1ccccc1-c1cncnc1NCc1cccs1",
"CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O",
"O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1"
] | [
"a2841a71bba92856a62cd66e3d4de9a81fdc7b0de0c7076a89e3e5e594836d70",
"fb7485b688f2d923263e159b85ac2641a8f6125cf012a50d8c44ba9359084fd8",
"6f07451f9f5cfb524acdea1283b497da515588d959721168a7881d7e90540a4b",
"28661602222a938e8a942f8d17c72714cf80ece3d5b1db82ee450e12baa6aeed",
"2e157e735cb887a2cb5dde5655c5640d442... | 1.313332 |
pubchem:915 | CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O | f2679ed4b13a3df280c567e834eda9d01fa9322594e929868a2a79c312dfc486 | [
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O",
"CCOC(=O)CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)C/C(=N/OC/C=C(\\C)CCC=C(C)C)[C@@H]1CC2",
"Cc1nc2ccccc2nc1-c1ccc(N=[N+]([O-])c2ccc(-c3nc4ccccc4nc3C)cc2)cc1",
"Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1",
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\\C)CCN2CCc... | [
"fec158805ffb6097fc3b4fedf76feb893380ddb1bca8c7e52a04e63a2459f219",
"dc19474a331d645ecb90f32ea80993d012bad2179e6579ef5dddd784c78b1816",
"c42787d4761e505f238603e1ea9491025b4618dee8b8daa27d6ad228108b6f28",
"c9161eebdaae1f7ed37030c89b6083c407fcfb5a419207693859c348e03f65cd",
"873dc9d1f7cc86257bc0bce301d4feec7d6... | 1.313332 |
pubchem:915 | C[C@@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O | 5a04ea2e68363a3b9cee88225a03e9575fe63172b5640af0f6d13dfaf3da0e50 | [
"CC1(C)S[C@@H]2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O",
"CCOC(=O)CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)C/C(=N/OC/C=C(\\C)CCC=C(C)C)[C@@H]1CC2",
"Cc1nc2ccccc2nc1-c1ccc(N=[N+]([O-])c2ccc(-c3nc4ccccc4nc3C)cc2)cc1",
"Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1",
"COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\\C)CCN2CCc... | [
"fec158805ffb6097fc3b4fedf76feb893380ddb1bca8c7e52a04e63a2459f219",
"dc19474a331d645ecb90f32ea80993d012bad2179e6579ef5dddd784c78b1816",
"c42787d4761e505f238603e1ea9491025b4618dee8b8daa27d6ad228108b6f28",
"c9161eebdaae1f7ed37030c89b6083c407fcfb5a419207693859c348e03f65cd",
"873dc9d1f7cc86257bc0bce301d4feec7d6... | 1.313332 |
pubchem:915 | C[C@@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O | 5a04ea2e68363a3b9cee88225a03e9575fe63172b5640af0f6d13dfaf3da0e50 | [
"COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N",
"CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC",
"CSc1nnnc2ccccc12",
"CC(=O)NCCNc1ncncc1-c1ccccc1C",
"COc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2",
"c1ccc2c(CC3NCCN3)cccc2c1",
"O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)C1C(=O)c1cc2ccccc2o1"
] | [
"34dae54dbcf6f738bf6abfbee2304eba38dce4ec5faa730f1720e6d7af17d194",
"4a623c6a9504c6c3fb102523d3919077b040d99dc47d43099e10e65fad60da42",
"1a1eca7f7ea9218a57aa8dbe638134007855ba018ee8c16212d71ab1f658b7b1",
"c135bb3cb0401def23512518c2e954cb8fc3ee4338a7d168afa910e0a84688e9",
"51b6e4ea70a54bae4b864d504b4183b6df2... | 1.313332 |
pubchem:915 | O=C1CC(=NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21 | 06a7c1e6a4a5fefc1ccba43639c90633d654d0efaeeff772d98e91cf5a700dac | [
"COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N",
"CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC",
"CSc1nnnc2ccccc12",
"CC(=O)NCCNc1ncncc1-c1ccccc1C",
"COc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2",
"c1ccc2c(CC3NCCN3)cccc2c1",
"O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccn2)C1C(=O)c1cc2ccccc2o1"
] | [
"34dae54dbcf6f738bf6abfbee2304eba38dce4ec5faa730f1720e6d7af17d194",
"4a623c6a9504c6c3fb102523d3919077b040d99dc47d43099e10e65fad60da42",
"1a1eca7f7ea9218a57aa8dbe638134007855ba018ee8c16212d71ab1f658b7b1",
"c135bb3cb0401def23512518c2e954cb8fc3ee4338a7d168afa910e0a84688e9",
"51b6e4ea70a54bae4b864d504b4183b6df2... | 1.309999 |
pubchem:915 | O=C1CC(=NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2ncccc21 | 06a7c1e6a4a5fefc1ccba43639c90633d654d0efaeeff772d98e91cf5a700dac | [
"COc1cccc(-c2cncnc2NCc2cccs2)c1",
"COCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(C#N)c1)CC2",
"NCCSCc1ccccc1Cl",
"CN(C)CCNCCN",
"COC(=O)CSc1nc(=O)c(C)n[nH]1",
"CN(C)CCOC(=O)Cc1ccc(Cl)cc1",
"Cc1cnc(CNc2nc(-c3cccnc3)nc3ccccc23)cn1"
] | [
"cf28454a1fc3a41538982d381ff561370fd95f909c818b57f2bb61f4fea86079",
"44a4cf04709a99401704a43bcbb4a8f8f24c4da9cfee386d4939ce1105ba712b",
"54f239da7774e9956ca75ac6c2b8bdb395729375ddaa12d2d58aef35d438f2d7",
"d8630d76c59b93ee8904bb12c77ec57e359cb6c2384dc0b1fe5cb2d808c59c23",
"c1ded753e0983e2555328069b56a93439e3... | 1.309999 |
pubchem:915 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"COc1cccc(-c2cncnc2NCc2cccs2)c1",
"COCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(C#N)c1)CC2",
"NCCSCc1ccccc1Cl",
"CN(C)CCNCCN",
"COC(=O)CSc1nc(=O)c(C)n[nH]1",
"CN(C)CCOC(=O)Cc1ccc(Cl)cc1",
"Cc1cnc(CNc2nc(-c3cccnc3)nc3ccccc23)cn1"
] | [
"cf28454a1fc3a41538982d381ff561370fd95f909c818b57f2bb61f4fea86079",
"44a4cf04709a99401704a43bcbb4a8f8f24c4da9cfee386d4939ce1105ba712b",
"54f239da7774e9956ca75ac6c2b8bdb395729375ddaa12d2d58aef35d438f2d7",
"d8630d76c59b93ee8904bb12c77ec57e359cb6c2384dc0b1fe5cb2d808c59c23",
"c1ded753e0983e2555328069b56a93439e3... | 1.309999 |
pubchem:915 | C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12 | c6151b37b859aff16c8dcaed8ccb5a7f71c1367b514ef1571b039c0bc224eb3b | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(CC(C)C)C3)C2)cc1",
"NC(CP(=O)(O)O)C(=O)O",
"N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21",
"Cc1noc(C)c1-c1cc(NC2CCNCC2)ncn1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"CC1COC(=O)CC=C[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC1=O)O2",
"Clc1n[nH]c(-c2[nH]nnc2Cl)n1"
] | [
"f5c764abac737cc1bf68fdbdee2cc41947e8afebc90db68e76c280709def6758",
"352174d85fa711431e4195d30c120b5b1d001361a8f06a33191f242430684b09",
"b8f5bea437bf7fe71ee577a067708bf16d1fab677afcc53966b246f8b440af7f",
"306da75a6f0a2ef19f5df143aaa27c52ce8bb8c96e4fc2ab0756ca5494d32617",
"2d2aa2902cfa872c42f5843294da527d37b... | 1.309999 |
pubchem:915 | COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O | f0e3eb88765e78fe396e5053140aa965bfb0985001feb35c2467556041f881a7 | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(CC(C)C)C3)C2)cc1",
"NC(CP(=O)(O)O)C(=O)O",
"N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21",
"Cc1noc(C)c1-c1cc(NC2CCNCC2)ncn1",
"CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",
"CC1COC(=O)CC=C[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC1=O)O2",
"Clc1n[nH]c(-c2[nH]nnc2Cl)n1"
] | [
"f5c764abac737cc1bf68fdbdee2cc41947e8afebc90db68e76c280709def6758",
"352174d85fa711431e4195d30c120b5b1d001361a8f06a33191f242430684b09",
"b8f5bea437bf7fe71ee577a067708bf16d1fab677afcc53966b246f8b440af7f",
"306da75a6f0a2ef19f5df143aaa27c52ce8bb8c96e4fc2ab0756ca5494d32617",
"2d2aa2902cfa872c42f5843294da527d37b... | 1.309999 |
pubchem:915 | COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O | f0e3eb88765e78fe396e5053140aa965bfb0985001feb35c2467556041f881a7 | [
"COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccs3)c2=O)cc1",
"COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@]34O",
"CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1",
"O=C(O)/C=C\\C(=O)Nc1ccc2c(c1)-c1ccccc1C2",
"O=c1/c(=C/c2ccccn2)sc2n1CN(c1ccccc1)CN=2",
"CCCOc1cc(N)ccc1C(=... | [
"07dfbdcc6c3c535c32a8a134e905e23391f52aa011dbe1fd3b70d0c04f4d3e8b",
"b9fb0d1ff61d1a9fdda2f0fbae792952fb36800bd2ff1c6b2c6a5829075c0418",
"d2f53a90777a592f8c4cf3e00ec81c2977200a0bcbb5b183db527aabed8facec",
"c7b675109817ff1d8a08c3631c58dc3c70cfc4a1344d4821c7952c5d8be0dedf",
"f6545cbd6baaa3a46b9d024df8428fda909... | 1.309999 |
pubchem:915 | CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1 | aee95704cd1c4023e0c0585b0dfa6590c7eee1824af6f271ff7a4593e1b55286 | [
"COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccs3)c2=O)cc1",
"COc1cc2c(cc1OC)[C@]13CC[N@+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@]34O",
"CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1",
"O=C(O)/C=C\\C(=O)Nc1ccc2c(c1)-c1ccccc1C2",
"O=c1/c(=C/c2ccccn2)sc2n1CN(c1ccccc1)CN=2",
"CCCOc1cc(N)ccc1C(=... | [
"07dfbdcc6c3c535c32a8a134e905e23391f52aa011dbe1fd3b70d0c04f4d3e8b",
"b9fb0d1ff61d1a9fdda2f0fbae792952fb36800bd2ff1c6b2c6a5829075c0418",
"d2f53a90777a592f8c4cf3e00ec81c2977200a0bcbb5b183db527aabed8facec",
"c7b675109817ff1d8a08c3631c58dc3c70cfc4a1344d4821c7952c5d8be0dedf",
"f6545cbd6baaa3a46b9d024df8428fda909... | 1.309999 |
pubchem:915 | CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1 | aee95704cd1c4023e0c0585b0dfa6590c7eee1824af6f271ff7a4593e1b55286 | [
"Nc1[nH]c(=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O",
"Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1",
"CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]1CC2",
"C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1",
"Nc1nc(=O)c2ncn(COCCO)c2[nH]1",
"COCCCNC(... | [
"a9892b671774b2fd4ddc913b1b39a1de96e77e7f9873b72284ff4ff12b95db34",
"6b3742a8faaea3683f41591d9be0e7c3e64bff4f3f778ed53140d700aef77fbf",
"f5725ab0fbe25e7b5503d4cf080e83e90b6744c996c34816c89fcd6d03f79c9c",
"2138e8cc6b3c16251d46af83928d70518405f6b055b0de32c517cff3175ca78b",
"828104b67bac32fe83a8df46ffebfe20615... | 1.309999 |
pubchem:915 | c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 | 33eedbe7e470332bc0e9d5ac34fad32e7c42cc53b1c7248825b93014e4796752 | [
"Nc1[nH]c(=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O",
"Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1",
"CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)c3cn([C@H](CO)Cc4ccccc4)nn3)[C@@H]1CC2",
"C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1",
"Nc1nc(=O)c2ncn(COCCO)c2[nH]1",
"COCCCNC(... | [
"a9892b671774b2fd4ddc913b1b39a1de96e77e7f9873b72284ff4ff12b95db34",
"6b3742a8faaea3683f41591d9be0e7c3e64bff4f3f778ed53140d700aef77fbf",
"f5725ab0fbe25e7b5503d4cf080e83e90b6744c996c34816c89fcd6d03f79c9c",
"2138e8cc6b3c16251d46af83928d70518405f6b055b0de32c517cff3175ca78b",
"828104b67bac32fe83a8df46ffebfe20615... | 1.309999 |
pubchem:915 | c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 | 33eedbe7e470332bc0e9d5ac34fad32e7c42cc53b1c7248825b93014e4796752 | [
"NC(Cc1ccc(Cl)cc1)C(=O)O",
"O=C(Nc1ccccc1)N1CCCC2(CCNCC2)C1",
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"Brc1ccc([C@H]2CN3CCSC3=N2)cc1",
"NCCS(=O)O",
"CCOc1nc(-c2ccncc2)nc2ccccc12"
] | [
"8672460823acadb43b0e7688be3231fe56ad2c11fe17f17eb262faeb499ce9f1",
"872c5c1ff04185b978c294a0b9fa35af60b1974f4780bd4f6273a02d9634bf31",
"f75b681af4a53f15224e0358f48f7c79ac4637d2c3bb4fe31cb27395f7819ced",
"379a73bde6f19929fb1552434ab7b626ab3245d270871cd76900705c6d8ec7c9",
"e8174698635c3ee23da21bd47aa54b12241... | 1.309999 |
pubchem:915 | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 | 585b652fd5baace86f8ee9cd81a79be726f84363d4a15318c2e31becfa4e5f09 | [
"NC(Cc1ccc(Cl)cc1)C(=O)O",
"O=C(Nc1ccccc1)N1CCCC2(CCNCC2)C1",
"Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1",
"CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"Brc1ccc([C@H]2CN3CCSC3=N2)cc1",
"NCCS(=O)O",
"CCOc1nc(-c2ccncc2)nc2ccccc12"
] | [
"8672460823acadb43b0e7688be3231fe56ad2c11fe17f17eb262faeb499ce9f1",
"872c5c1ff04185b978c294a0b9fa35af60b1974f4780bd4f6273a02d9634bf31",
"f75b681af4a53f15224e0358f48f7c79ac4637d2c3bb4fe31cb27395f7819ced",
"379a73bde6f19929fb1552434ab7b626ab3245d270871cd76900705c6d8ec7c9",
"e8174698635c3ee23da21bd47aa54b12241... | 1.309999 |
pubchem:915 | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2 | 585b652fd5baace86f8ee9cd81a79be726f84363d4a15318c2e31becfa4e5f09 | [
"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",
"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... | [
"19ba708cde00e1909f389094ed7db965edb8e1180bb2eaefa87245ecadd609a7",
"130e13e5cad99519ecd6dcc200dddb9d48acf1da6d25d9e47121d7040f0d8fbc",
"50530b632cd94a11c4e5607385ab38fe4e51a29800b7a4628ddd79b4f64b6738",
"f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8",
"5a0d08aa91d2623f9fc4a8911938c0534ea... | 1.309999 |
pubchem:915 | NNc1c(C(N)=O)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | dc5cb410e454b6949646223c6ce96d7a9deded2fb4696709997b4ba449ea61ef | [
"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",
"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... | [
"19ba708cde00e1909f389094ed7db965edb8e1180bb2eaefa87245ecadd609a7",
"130e13e5cad99519ecd6dcc200dddb9d48acf1da6d25d9e47121d7040f0d8fbc",
"50530b632cd94a11c4e5607385ab38fe4e51a29800b7a4628ddd79b4f64b6738",
"f8784b08fba1d6f1bc998a00e713c6524c36d11f58f1a1270bf038ed0e3cecf8",
"5a0d08aa91d2623f9fc4a8911938c0534ea... | 1.309999 |
pubchem:915 | NNc1c(C(N)=O)c2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | dc5cb410e454b6949646223c6ce96d7a9deded2fb4696709997b4ba449ea61ef | [
"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]1OC(C)=O",
"c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1",
"CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1",
"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)... | [
"45db5cc548f0da641166d47f710e0dde95e16427374594f7e875b1390ef97216",
"a8cb420803906fa7c33c8485f0bd94c1126c69d0df1741c7eff60220a286897e",
"335812258c23a946fba567fcc0818b0cd52cf9eda7276326bc6b3e1d2e5a10a4",
"cad6b01c232d0e9fae9e042be5982fb9630fbd3c7d920afa9e051438d9407e3a",
"ea4cdfe8c2ff0d9d0a4c83e64284a54044e... | 1.309999 |
pubchem:915 | CC(C)NC[C@H](O)c1ccc(O)c(O)c1 | ad3aa82fb823139e310ab7ad78cfbe145a74654f10b15622a70db50580ed7a53 | [
"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]1OC(C)=O",
"c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)nc1",
"CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1",
"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)... | [
"45db5cc548f0da641166d47f710e0dde95e16427374594f7e875b1390ef97216",
"a8cb420803906fa7c33c8485f0bd94c1126c69d0df1741c7eff60220a286897e",
"335812258c23a946fba567fcc0818b0cd52cf9eda7276326bc6b3e1d2e5a10a4",
"cad6b01c232d0e9fae9e042be5982fb9630fbd3c7d920afa9e051438d9407e3a",
"ea4cdfe8c2ff0d9d0a4c83e64284a54044e... | 1.309999 |
pubchem:915 | CC(C)NC[C@H](O)c1ccc(O)c(O)c1 | ad3aa82fb823139e310ab7ad78cfbe145a74654f10b15622a70db50580ed7a53 | [
"COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2C(C(=O)O)[C@@H](OC)[C@H](O)C[C@H]2CN1CC3",
"[N-]=[NH+]N=CC(=O)c1c[nH]c(=O)[nH]c1=O",
"O=C(c1ccco1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1",
"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)C2... | [
"f45dde9b89635f9d3ab1bea95f0ad911ccef258a3101bdabc4a5f54448bedccf",
"c144a5ae385f54b47f0a911da7ebb3ae9830ac594eb61a8654cf52535823ae26",
"b2ef5547f3e9cc15e02fd705ea990ef48790dda9ee70168cd875226f4c15ca8b",
"ea26f5bb82f0c07452aea439a14fabcea98bdb5e061b3bc4f9d90a1280bdc390",
"541aad76bfbe29a19e1833d2ce19eaa4cb5... | 1.309999 |
pubchem:915 | CC(=O)C(C#N)c1nc(O)c(Cc2ccccc2Cl)s1 | bf4fa4301e30f8c244e3de5ccbd487cf2f80705116e7b3f5b4f4f0bc9f2c0132 | [
"COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2C(C(=O)O)[C@@H](OC)[C@H](O)C[C@H]2CN1CC3",
"[N-]=[NH+]N=CC(=O)c1c[nH]c(=O)[nH]c1=O",
"O=C(c1ccco1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1",
"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)C2... | [
"f45dde9b89635f9d3ab1bea95f0ad911ccef258a3101bdabc4a5f54448bedccf",
"c144a5ae385f54b47f0a911da7ebb3ae9830ac594eb61a8654cf52535823ae26",
"b2ef5547f3e9cc15e02fd705ea990ef48790dda9ee70168cd875226f4c15ca8b",
"ea26f5bb82f0c07452aea439a14fabcea98bdb5e061b3bc4f9d90a1280bdc390",
"541aad76bfbe29a19e1833d2ce19eaa4cb5... | 1.306669 |
pubchem:915 | CC(=O)C(C#N)c1nc(O)c(Cc2ccccc2Cl)s1 | bf4fa4301e30f8c244e3de5ccbd487cf2f80705116e7b3f5b4f4f0bc9f2c0132 | [
"O=C(O)C(Br)C(Br)C(=O)O",
"O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1",
"Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"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... | [
"6cac8525f2c31b249ff631306b61d88e2e015c40e4928dd4f89986b04b54b719",
"ec574bb4b441547e26972e7f0ab3df801b6a5aa431dc52dda58512620cfec93f",
"d99981e7319a3ff5ea59d2edf1b4d83fe0ca50ab13c71107ec7726bfecf84dbf",
"beb034524df55f6a753558340c3a1d526a90a1c2f2d3af6f621a8cd45be1da88",
"9067fe312053c0da77338904fa30f775d8d... | 1.306669 |
pubchem:915 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | af948137250823d5d705f441ad466626aa263388d9d5cea88bb2cbc598ea2444 | [
"O=C(O)C(Br)C(Br)C(=O)O",
"O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1",
"Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1",
"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... | [
"6cac8525f2c31b249ff631306b61d88e2e015c40e4928dd4f89986b04b54b719",
"ec574bb4b441547e26972e7f0ab3df801b6a5aa431dc52dda58512620cfec93f",
"d99981e7319a3ff5ea59d2edf1b4d83fe0ca50ab13c71107ec7726bfecf84dbf",
"beb034524df55f6a753558340c3a1d526a90a1c2f2d3af6f621a8cd45be1da88",
"9067fe312053c0da77338904fa30f775d8d... | 1.306669 |
pubchem:915 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | af948137250823d5d705f441ad466626aa263388d9d5cea88bb2cbc598ea2444 | [
"CN(C)CC/C=C1\\c2ccccc2Sc2cc(Cl)ccc21",
"c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1",
"Cc1nc2sc(C#N)c(N)c2c2c1CCCC2",
"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@... | [
"ef978620c7737053a3e8d660424e5945e3ef1745a32a9db6610549b010bdbb19",
"96a783c498f76b2d463c8b61c6d7e66ef416fa8c6133808a7d6886e6fb79f1b2",
"49c567cd5da3b0f18d25884b6f009d05bdcea60345b66d6c29bfd4ba0cf3fa8c",
"83a10ec46b586ccfc42e8eb90f469609cf7bdbe368945bf62e9313faa837b872",
"6db7467eca77856b2cbafb2d94713701e74... | 1.306669 |
pubchem:915 | Oc1c(I)cc(I)c2cccnc12 | 533fd56ec3eadbbe9c54b9ecd3ea3adf46ae3e6629d25185bfd16a6d568ff4d2 | [
"CN(C)CC/C=C1\\c2ccccc2Sc2cc(Cl)ccc21",
"c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1",
"Cc1nc2sc(C#N)c(N)c2c2c1CCCC2",
"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@... | [
"ef978620c7737053a3e8d660424e5945e3ef1745a32a9db6610549b010bdbb19",
"96a783c498f76b2d463c8b61c6d7e66ef416fa8c6133808a7d6886e6fb79f1b2",
"49c567cd5da3b0f18d25884b6f009d05bdcea60345b66d6c29bfd4ba0cf3fa8c",
"83a10ec46b586ccfc42e8eb90f469609cf7bdbe368945bf62e9313faa837b872",
"6db7467eca77856b2cbafb2d94713701e74... | 1.306669 |
pubchem:915 | Oc1c(I)cc(I)c2cccnc12 | 533fd56ec3eadbbe9c54b9ecd3ea3adf46ae3e6629d25185bfd16a6d568ff4d2 | [
"Cc1cccc(CNc2ccnc(-c3cccnc3)n2)c1",
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"CC(C)(CN)SCc1ccccc1",
"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(... | [
"83cbfd50c612945e96eaf445ffd46da59f0476e240c0dc4f9250c12ed6159e95",
"12bc0626435b73cf2f84b7fc02bc013426e9a7da78f485d81e77d8d6604821fc",
"80086d7fcbbb2f208276129a768035112ee92601bca89b48dfbbe781cec1f39d",
"b03be4281a00a30459fd5ac706a46f4f175828a507f457eb9da76b3036015d29",
"8075d4d147d64b498d61d83a9dc8a6c516d... | 1.306669 |
pubchem:915 | CC(=O)O[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@]5(C)C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]56O)C4)C[C@@H]3O)C[C@@H]2O)O[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O | 18bdf1fca4eff38c82ad8b957f2d5ac81b58a9fc4312a25be1072e34c8818801 | [
"Cc1cccc(CNc2ccnc(-c3cccnc3)n2)c1",
"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1",
"CC(C)(CN)SCc1ccccc1",
"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(... | [
"83cbfd50c612945e96eaf445ffd46da59f0476e240c0dc4f9250c12ed6159e95",
"12bc0626435b73cf2f84b7fc02bc013426e9a7da78f485d81e77d8d6604821fc",
"80086d7fcbbb2f208276129a768035112ee92601bca89b48dfbbe781cec1f39d",
"b03be4281a00a30459fd5ac706a46f4f175828a507f457eb9da76b3036015d29",
"8075d4d147d64b498d61d83a9dc8a6c516d... | 1.303333 |
pubchem:915 | CC(=O)O[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@]5(C)C[C@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@@]56O)C4)C[C@@H]3O)C[C@@H]2O)O[C@@H](C)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O | 18bdf1fca4eff38c82ad8b957f2d5ac81b58a9fc4312a25be1072e34c8818801 | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1",
"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1",
"CCC1=Nc2ccccc2N=C2CCCC(=O)C12",
"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(... | [
"8bd7e841edc6ca135a6d2f63af41d58332a52df78ac0627199b296182769b262",
"ba988f58ecb80994e2a8d1ee02cefd3b6bc8656928f57ec840a2644ab3948064",
"c8c3853ccd1de5ae75080be5439d194f2f7d7b641c261b8124d28ddc431d57a8",
"4fb3ad1a45be99699dd1364ede7f02b16f5138e25cd0f58eb534558835093ec5",
"3dffc07586f00383a5010f7a92abbacc671... | 1.303333 |
pubchem:915 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | 148e13976089851bee40a9d2925cfb6ba851b8af398f1ce30171b409115ccff2 | [
"COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1",
"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1",
"CCC1=Nc2ccccc2N=C2CCCC(=O)C12",
"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(... | [
"8bd7e841edc6ca135a6d2f63af41d58332a52df78ac0627199b296182769b262",
"ba988f58ecb80994e2a8d1ee02cefd3b6bc8656928f57ec840a2644ab3948064",
"c8c3853ccd1de5ae75080be5439d194f2f7d7b641c261b8124d28ddc431d57a8",
"4fb3ad1a45be99699dd1364ede7f02b16f5138e25cd0f58eb534558835093ec5",
"3dffc07586f00383a5010f7a92abbacc671... | 1.303333 |
pubchem:915 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | 148e13976089851bee40a9d2925cfb6ba851b8af398f1ce30171b409115ccff2 | [
"Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1",
"Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"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)... | [
"04fbd553b868112be116edba74d360a4c07dfd446dbd2fe8896d4632466dd9e7",
"481b889eedc6d7ec8ba97b3d39fdb90613e43549d9d47cd1e72304a52e779a2f",
"443f2c577d032a348ebe950d94feda476fdc70e5a7d4b229c324cb12547f528c",
"51c72a52ccad2bbf1cd7f45f97b054d8e9575375f8c52ee6331d249588532c07",
"36044ecb259dfc3ca059dfa59a56c6bdf28... | 1.303333 |
pubchem:915 | C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 36f877495bb83924aea4c470a352f93c33c409584ea495714db48493f1feade2 | [
"Cc1cccc(C)c1OCC(O)CNS(=O)(=O)c1ccccc1C(=O)N1CCCCC1",
"Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1",
"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
"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)... | [
"04fbd553b868112be116edba74d360a4c07dfd446dbd2fe8896d4632466dd9e7",
"481b889eedc6d7ec8ba97b3d39fdb90613e43549d9d47cd1e72304a52e779a2f",
"443f2c577d032a348ebe950d94feda476fdc70e5a7d4b229c324cb12547f528c",
"51c72a52ccad2bbf1cd7f45f97b054d8e9575375f8c52ee6331d249588532c07",
"36044ecb259dfc3ca059dfa59a56c6bdf28... | 1.303333 |
pubchem:915 | C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 36f877495bb83924aea4c470a352f93c33c409584ea495714db48493f1feade2 | [
"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)C2)cc1",
"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"
] | [
"b4bce3b63f88125183f86d331412831d5fd6f16f4a22038d131f6f56bfa74156",
"b4a04aea0ee2ef720681f8931e14228b398b39ba5547961ec91ee236f32098a1",
"b51a2941ccb18c5faa7c6c1f118ec73f1af8d66891f4314f7f1822d5b9caa604",
"3c72e7efb96a6292073dcea9a97c8c3f74679d484d047320173ce277e5a0cb16",
"a71c666c8a440b0c6aa8e76eb9a51c0a65e... | 1.303333 |
pubchem:915 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | 3e8da50da7c274205293451cb7fa0b186af8a8f3d2ad464158acc1160fff4e82 | [
"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)C2)cc1",
"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"
] | [
"b4bce3b63f88125183f86d331412831d5fd6f16f4a22038d131f6f56bfa74156",
"b4a04aea0ee2ef720681f8931e14228b398b39ba5547961ec91ee236f32098a1",
"b51a2941ccb18c5faa7c6c1f118ec73f1af8d66891f4314f7f1822d5b9caa604",
"3c72e7efb96a6292073dcea9a97c8c3f74679d484d047320173ce277e5a0cb16",
"a71c666c8a440b0c6aa8e76eb9a51c0a65e... | 1.303333 |
pubchem:915 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 | 3e8da50da7c274205293451cb7fa0b186af8a8f3d2ad464158acc1160fff4e82 | [
"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@]21C",
"COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1",
"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... | [
"ffc7cb155dc29aae0a926346fa8d605a7e248384453f7bbd692eff84402854fb",
"93b4033ce8f88ca3c87b768d0640916592da73e8e55f2c8e39ac901b958ce18e",
"b5c51e3d2cb36a05e175c7f389433c601408867c3ce22db7ac13e037e87ccb2b",
"d83604aff1ccbf550b447fe5cbaa4dd71c5d5a734e4db2c8b8d149662cf14fc5",
"2accb86851c182265d10918eaefebca92ac... | 1.303333 |
pubchem:915 | Nc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12 | 2869f291a9f89573bbfbc7c09dbe5c8e56c02d065a7fccc4ac2a5efa233f0ebf | [
"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@]21C",
"COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1",
"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... | [
"ffc7cb155dc29aae0a926346fa8d605a7e248384453f7bbd692eff84402854fb",
"93b4033ce8f88ca3c87b768d0640916592da73e8e55f2c8e39ac901b958ce18e",
"b5c51e3d2cb36a05e175c7f389433c601408867c3ce22db7ac13e037e87ccb2b",
"d83604aff1ccbf550b447fe5cbaa4dd71c5d5a734e4db2c8b8d149662cf14fc5",
"2accb86851c182265d10918eaefebca92ac... | 1.303333 |
pubchem:915 | Nc1cc2c(nc3c4ccccc4c(N)cc3[n+]2-c2cccc3ccccc23)c2ccccc12 | 2869f291a9f89573bbfbc7c09dbe5c8e56c02d065a7fccc4ac2a5efa233f0ebf | [
"COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1",
"Cc1cccn2c(=O)c(/C=C(\\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12",
"c1ccc(C(CCN2CCCC2)c2ccccn2)cc1",
"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)C1c1ccc... | [
"43e550d192aeb56da290a261b4627d474f50523402a04903f5f80be1a1b46002",
"2b75d769f0cc7c4f3e42c752ec60f742a0383b6a4beb646194f133acc1d05cf6",
"d0a55942f68356f63cc162ad82df71ac7156fd104a6b36c8c066b83357ac24ad",
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"61feb5091cbe50a9db0bb1706272ca6daf9... | 1.303333 |
pubchem:915 | COc1cccc(C2Oc3ccc(Br)cc3C(=O)C2O)c1 | 0b97dd83f5f05539ffe7f44964a37b18511fb008ea5b2748fdc831e4c1052cd4 | [
"COC(=O)N1CCC[C@@]2(CCN(C(=O)Nc3ccccc3)C2)C1",
"Cc1cccn2c(=O)c(/C=C(\\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12",
"c1ccc(C(CCN2CCCC2)c2ccccn2)cc1",
"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)C1c1ccc... | [
"43e550d192aeb56da290a261b4627d474f50523402a04903f5f80be1a1b46002",
"2b75d769f0cc7c4f3e42c752ec60f742a0383b6a4beb646194f133acc1d05cf6",
"d0a55942f68356f63cc162ad82df71ac7156fd104a6b36c8c066b83357ac24ad",
"6a8a7476734b14f8830644a4a7420c66c7f823be236fba6821966ad7d43d63a9",
"61feb5091cbe50a9db0bb1706272ca6daf9... | 1.303333 |
pubchem:915 | COc1cccc(C2Oc3ccc(Br)cc3C(=O)C2O)c1 | 0b97dd83f5f05539ffe7f44964a37b18511fb008ea5b2748fdc831e4c1052cd4 | [
"C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2",
"COc1ccc2[nH]c3c(c2c1)CCNC3",
"Cc1noc(C)c1-c1cncnc1-n1ccnc1",
"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"
] | [
"1a087c4233d06971ec31f0530df53e02ff2ea5180d08e7ca1822fe189ca7ab54",
"3bb851aa412d64431f8c448ea043ce043c51d837024012ff55a4ab3d08412c6b",
"6bad89fbe7d66234dbca2dbfe5a06a6ac99ade91b66d94552c12c2c39e1a6159",
"ce4e0c8a5f395dcb4805716d99db7dc5cc1640cf3cefacbc8adc1976fc6d1524",
"4584b836dbecca0263e29cdca890b076352... | 1.303333 |
pubchem:915 | c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 | 98e042c158955e77eea138dc30fbaa227e38fe3632e52badfecb06e13f4a9c8c | [
"C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2",
"COc1ccc2[nH]c3c(c2c1)CCNC3",
"Cc1noc(C)c1-c1cncnc1-n1ccnc1",
"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"
] | [
"1a087c4233d06971ec31f0530df53e02ff2ea5180d08e7ca1822fe189ca7ab54",
"3bb851aa412d64431f8c448ea043ce043c51d837024012ff55a4ab3d08412c6b",
"6bad89fbe7d66234dbca2dbfe5a06a6ac99ade91b66d94552c12c2c39e1a6159",
"ce4e0c8a5f395dcb4805716d99db7dc5cc1640cf3cefacbc8adc1976fc6d1524",
"4584b836dbecca0263e29cdca890b076352... | 1.300001 |
pubchem:915 | c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1 | 98e042c158955e77eea138dc30fbaa227e38fe3632e52badfecb06e13f4a9c8c | [
"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",
"O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(Cc4ccc5c(c4)OCO5)c3O)CC[C@H]12)OCc1ccccc1",
"COc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3nc(NC(C)=O)nn32)cc1",
"Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1",
"Cc1ccc(... | [
"da6f57f14871e88ca46df05f13be40b25266e57bee7be009838fdb6edf08734a",
"7faff522885aa50f54ea1e07d545388e6a8ac82ac22e4dec207a33fd49780f2b",
"d9e7d0be13a74f9f7e25f56fd316ce7f11231e886e5ffcd9e904912a6b294090",
"66602d934f29ad0fe4946d522631aca35fb0e94cf575d641b11ac03852c917f0",
"f2e4dca9701963711a18417b71913a426a4... | 1.300001 |
pubchem:915 | COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 109cb3a72cd23d899ef2538dca3ab908cdccb72af4a39e549434ab00ee2b5a5d | [
"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",
"O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(Cc4ccc5c(c4)OCO5)c3O)CC[C@H]12)OCc1ccccc1",
"COc1ccc(C2CC(c3ccc(Cl)cc3)=Nc3nc(NC(C)=O)nn32)cc1",
"Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1",
"Cc1ccc(... | [
"da6f57f14871e88ca46df05f13be40b25266e57bee7be009838fdb6edf08734a",
"7faff522885aa50f54ea1e07d545388e6a8ac82ac22e4dec207a33fd49780f2b",
"d9e7d0be13a74f9f7e25f56fd316ce7f11231e886e5ffcd9e904912a6b294090",
"66602d934f29ad0fe4946d522631aca35fb0e94cf575d641b11ac03852c917f0",
"f2e4dca9701963711a18417b71913a426a4... | 1.300001 |
pubchem:915 | COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 109cb3a72cd23d899ef2538dca3ab908cdccb72af4a39e549434ab00ee2b5a5d | [
"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)N1",
"CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1",
"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)... | [
"90df42e601c9dd84cf529c96a341563eb849a4784c05d5f2cc9b7cf4ad1033b3",
"c1cb52f96043cdf0ae9d61d24681845a206c61a3aeb14813923e187a1eb60bbd",
"564980a53993fd7a3f7c164ec7b878c3e506e1a26658fb540ccf7a9cb56305a4",
"caf307fb3e1171831fcc0f254513b932c11ca1bf7a515dead5600dc8843c079f",
"c6037c94d8ebefbd7d635a82b51fd8dd443... | 1.300001 |
pubchem:915 | CC(C)OC(=O)c1c2[nH]c3ccccc3nc2n2c1nc(=O)c1ccccc12 | 55cb79962bd8ba44337fb8568594ff3fb22442184fcb8e5402ecd47446e747a9 | [
"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)N1",
"CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1",
"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)... | [
"90df42e601c9dd84cf529c96a341563eb849a4784c05d5f2cc9b7cf4ad1033b3",
"c1cb52f96043cdf0ae9d61d24681845a206c61a3aeb14813923e187a1eb60bbd",
"564980a53993fd7a3f7c164ec7b878c3e506e1a26658fb540ccf7a9cb56305a4",
"caf307fb3e1171831fcc0f254513b932c11ca1bf7a515dead5600dc8843c079f",
"c6037c94d8ebefbd7d635a82b51fd8dd443... | 1.300001 |
pubchem:915 | CC(C)OC(=O)c1c2[nH]c3ccccc3nc2n2c1nc(=O)c1ccccc12 | 55cb79962bd8ba44337fb8568594ff3fb22442184fcb8e5402ecd47446e747a9 | [
"CP(=O)(O)CCCN",
"NC(=O)NCCS[C@H]1CCCC[C@@H]1O",
"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C",
"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"
] | [
"b7471663d06148b0787ad23fc5068a95b3f2ee4016c55e867977199088164abf",
"284dac10f5fcf52b0d533e0130c89de15dd79742b32e1fc6354e49b306e234ce",
"19bde7944f48eb53516bf9db729d18eb542ad30cf121c9782bfa8d7408ac27fc",
"927de34393635b259bd8410ed0a2e148c6822d8b9cd386db4ab6f8e0f3428d9d",
"eb8f81c71346bd3f2aa6eee408c414d2941... | 1.300001 |
pubchem:915 | Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1 | 37bf00bd23f606ef006fcad7bad645d7fa868180e1483f719ee21701c19f0b3b | [
"CP(=O)(O)CCCN",
"NC(=O)NCCS[C@H]1CCCC[C@@H]1O",
"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C",
"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"
] | [
"b7471663d06148b0787ad23fc5068a95b3f2ee4016c55e867977199088164abf",
"284dac10f5fcf52b0d533e0130c89de15dd79742b32e1fc6354e49b306e234ce",
"19bde7944f48eb53516bf9db729d18eb542ad30cf121c9782bfa8d7408ac27fc",
"927de34393635b259bd8410ed0a2e148c6822d8b9cd386db4ab6f8e0f3428d9d",
"eb8f81c71346bd3f2aa6eee408c414d2941... | 1.300001 |
pubchem:915 | Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1 | 37bf00bd23f606ef006fcad7bad645d7fa868180e1483f719ee21701c19f0b3b | [
"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",
"Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1",
"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(NC2CC... | [
"449c7c1b3387de45e1af201ce44c5ea5aef9b9c5b0b86acae6826be2055a766d",
"34440f039b7e4a164f9779ced84a51103dcfb2f01c043c20ba52024490d12a77",
"b3b3bb05b2f23fc7725e6158c6f238ad720292e47fd4a88596c80707a88c8018",
"3d377c7f2cfcdda46ead4d16a05721b37ab6196afff6464658434e075a10fc0e",
"01b357050661e14aca3d3da189c72fb43e3... | 1.300001 |
pubchem:915 | CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O | 4f34e1fa0edc7c6e4c32cabb2233d1ca7df090f12e4116b87936575b3ca99347 | [
"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",
"Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1",
"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(NC2CC... | [
"449c7c1b3387de45e1af201ce44c5ea5aef9b9c5b0b86acae6826be2055a766d",
"34440f039b7e4a164f9779ced84a51103dcfb2f01c043c20ba52024490d12a77",
"b3b3bb05b2f23fc7725e6158c6f238ad720292e47fd4a88596c80707a88c8018",
"3d377c7f2cfcdda46ead4d16a05721b37ab6196afff6464658434e075a10fc0e",
"01b357050661e14aca3d3da189c72fb43e3... | 1.300001 |
pubchem:915 | CN(Cc1cc(C(C)(C)C)cc(Br)c1O)Cc1cc(C(C)(C)C)cc(Br)c1O | 4f34e1fa0edc7c6e4c32cabb2233d1ca7df090f12e4116b87936575b3ca99347 | [
"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=CC3C23CC3)c(OC)c1",
"Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O",
"N[C@@H]1C=CC=C(C(=O)O)C1",
"CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1",
"CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1c... | [
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"dd7486c1bd50bef6b25cf1ccfcfb0d98954424abea51e3a5df81f18ff9cc5695",
"56e4a227dee9617ef71a98746d5944bd187c5a887faaa6d619a62c72f816e437",
"c86c5199d9445f884ea34ea94cb11b8d2149d61068a0d1dca35eba72edb4d707",
"82bd6c0b6477e5deb941cfe1ada2a075e21... | 1.300001 |
pubchem:915 | O=[N+]([O-])c1ccc([C@@H](Nc2ccccc2)c2ccc3cccnc3c2O)cc1 | f2c5a029cacc4765b94e0e15b4ee2bd80e5a661891f58a38b6edad9ea6cb7d8e | [
"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=CC3C23CC3)c(OC)c1",
"Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O",
"N[C@@H]1C=CC=C(C(=O)O)C1",
"CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(=O)OC)cc1",
"CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1c... | [
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"dd7486c1bd50bef6b25cf1ccfcfb0d98954424abea51e3a5df81f18ff9cc5695",
"56e4a227dee9617ef71a98746d5944bd187c5a887faaa6d619a62c72f816e437",
"c86c5199d9445f884ea34ea94cb11b8d2149d61068a0d1dca35eba72edb4d707",
"82bd6c0b6477e5deb941cfe1ada2a075e21... | 1.300001 |
pubchem:915 | O=[N+]([O-])c1ccc([C@@H](Nc2ccccc2)c2ccc3cccnc3c2O)cc1 | f2c5a029cacc4765b94e0e15b4ee2bd80e5a661891f58a38b6edad9ea6cb7d8e | [
"CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\\C#N)S(=O)(=O)c2ccccc2)CC1",
"O=C(NCCO)C1(c2ccccc2)CCCC1",
"O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1",
"CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C4CCCCC4)c3O)CC[C@@H]12",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1",
"NS(=O)Oc1cc(C(=O)O)c(NCc2... | [
"6cb66bf3631f0843201ae930a2198eab4175ed87713ad26b56bfa12b89b2cc05",
"87699a9eca7a5e496255a6cae9dce15cf79d6190c050b5dd0f51324717884a24",
"8b28d3e5d9b8a5631813a849372ccaef763572c299dc1451ad8ef74726c7268c",
"450641b98144b88e771d436a212bc53d80add8bc9bc85851f2dc079ef498372c",
"2f15f55fd5cf18e8e702dae7958301ccbe0... | 1.300001 |
pubchem:915 | C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 | 78c1bdc39e3943a668915aa7c93c288c7bce8399d09029b95a6236bbf7dd7f61 | [
"CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\\C#N)S(=O)(=O)c2ccccc2)CC1",
"O=C(NCCO)C1(c2ccccc2)CCCC1",
"O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1",
"CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(C4CCCCC4)c3O)CC[C@@H]12",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1",
"NS(=O)Oc1cc(C(=O)O)c(NCc2... | [
"6cb66bf3631f0843201ae930a2198eab4175ed87713ad26b56bfa12b89b2cc05",
"87699a9eca7a5e496255a6cae9dce15cf79d6190c050b5dd0f51324717884a24",
"8b28d3e5d9b8a5631813a849372ccaef763572c299dc1451ad8ef74726c7268c",
"450641b98144b88e771d436a212bc53d80add8bc9bc85851f2dc079ef498372c",
"2f15f55fd5cf18e8e702dae7958301ccbe0... | 1.300001 |
pubchem:915 | C[C@H]1CCC/C=C\[C@@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1 | 78c1bdc39e3943a668915aa7c93c288c7bce8399d09029b95a6236bbf7dd7f61 | [
"CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC",
"O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1",
"O=C(NCc1cccs1)O[C@H]1C[C@H]2CC[C@@H]1C2",
"Nc1ccc(S(=O)(=O)NCCS(=O)(=O)O)cc1",
"Cc1c([C@@H](C)[C@H]2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C",
"Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1",
"CC(C)NC(=... | [
"1cc87075b0da10af75d5d4c52501e05e83274a4ee4d6b9b959419fd2c9d3a3e2",
"f9a5b9072124a3383d009c6cf0f6ba9141d448e655cdf7f4c78da6ef4878a8b6",
"0e72841ca3743e225265d005643c85b335156ba1beb17531d773a110a9fd522b",
"aa63ef4e910344d4542f5f33aaa3dffabc765a834dbb248d1e41f2cbc2e5125f",
"fc9592c8e115cc98e47e0983e6c4b52c77e... | 1.300001 |
pubchem:915 | COc1ccccc1CNc1cc(-c2ccccc2OC)ncn1 | 99126b98295dab8ed2fb1dd90563f06a81ab7071e9730b2c699c18fffa7a5630 | [
"CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC",
"O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1",
"O=C(NCc1cccs1)O[C@H]1C[C@H]2CC[C@@H]1C2",
"Nc1ccc(S(=O)(=O)NCCS(=O)(=O)O)cc1",
"Cc1c([C@@H](C)[C@H]2NC[C@H](C)C[C@@H]2O)ccc2c1C[C@@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C",
"Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1",
"CC(C)NC(=... | [
"1cc87075b0da10af75d5d4c52501e05e83274a4ee4d6b9b959419fd2c9d3a3e2",
"f9a5b9072124a3383d009c6cf0f6ba9141d448e655cdf7f4c78da6ef4878a8b6",
"0e72841ca3743e225265d005643c85b335156ba1beb17531d773a110a9fd522b",
"aa63ef4e910344d4542f5f33aaa3dffabc765a834dbb248d1e41f2cbc2e5125f",
"fc9592c8e115cc98e47e0983e6c4b52c77e... | 1.300001 |
pubchem:915 | COc1ccccc1CNc1cc(-c2ccccc2OC)ncn1 | 99126b98295dab8ed2fb1dd90563f06a81ab7071e9730b2c699c18fffa7a5630 | [
"Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23",
"COCCNc1ncnc2ccc(-c3ccccc3OC)cc12",
"O=C(O)CCCN1CCCCC1",
"OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"Cn1c(=O)c2[nH]c(CCCCC(=O)O)nc2n(C)c1=O"
] | [
"753c79178bfaca78c5132df02a744c2b9ae1ef70bc0fe54d95d9bebce582f49f",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"a13ac9b43631be052aefcb8a732eec1d646a9d4589e9434aa0d48db79c58dcd0",
"a2841a71bba92856a62cd66e3d4de9a81fdc7b0de0c7076a89e3e5e594836d70",
"fb7485b688f2d923263e159b85ac2641a8f... | 1.300001 |
pubchem:928 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0 | [
"COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)C(C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC",
"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@@H]1O",
"C=C/C(C)=C/[C@]1(C)SC(=O)C(C)C1=O",
"NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12",
"NC(COP(=O)(O)O)C(=O)O",
"C[N+](C)(C)CC=O",
"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1O... | [
"e163cd052b46302a229e6aa063c096222b5a1dbbf007c433d68365881e262ca1",
"679eca07e0f4a20f8a8218773e2f7f2292d5c79c87c77718cbd16b357ce4bc26",
"c4ccf4873199d21e0bf832d8798475b1ebad7e15b632e8cbc74fda6399625880",
"44fd4cd9bc87404d5d4db9e5c1ccc72642ce4dff6cf9809547d39135549c0155",
"775b922e4bedc94b29abd4b6e5f024e0809... | 1.294999 |
pubchem:928 | CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 6692c3b64d343f3b6a96cd02cbf121fe334cdce79c262fa48bfd0ae8c0f192e0 | [
"Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2",
"CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C",
"O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1",
"CN=C(N)NCCCC(N)C(=O)O",
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)NN",
"C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1"
] | [
"b6ff5dca7e25a91b840eabaf52811286582b4dc05f689bec1229622c6f75ee8a",
"b5981aedfe4bb71cf8b17dd7f9ed0c0a40a96313fcb0ff68edce125c7f2a3d2e",
"5ec4ece57578f62a7fc59caab61a29441bfb34f0ec5fccd516df66635466cd41",
"ac5de4409f32bd2d17b5f0b4b252945c0cb19634fcfb964a1c3286eb34f2ad70",
"e25f5eabae8262c2e43d49dc94e59851038... | 1.294999 |
pubchem:928 | COc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1 | 8897ecfe78c8a44af66b6f6af6f381863eddac9b248df7fac4a0911d632c30ae | [
"Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2",
"CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C",
"O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1",
"CN=C(N)NCCCC(N)C(=O)O",
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)NN",
"C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1"
] | [
"b6ff5dca7e25a91b840eabaf52811286582b4dc05f689bec1229622c6f75ee8a",
"b5981aedfe4bb71cf8b17dd7f9ed0c0a40a96313fcb0ff68edce125c7f2a3d2e",
"5ec4ece57578f62a7fc59caab61a29441bfb34f0ec5fccd516df66635466cd41",
"ac5de4409f32bd2d17b5f0b4b252945c0cb19634fcfb964a1c3286eb34f2ad70",
"e25f5eabae8262c2e43d49dc94e59851038... | 1.278334 |
pubchem:928 | COc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1 | 8897ecfe78c8a44af66b6f6af6f381863eddac9b248df7fac4a0911d632c30ae | [
"Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314",
"CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1",
"CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O",
"C[C@@H](COc1ccc(/C=C\\c2ccccc2)cc1)[N+](C)(C)C",
"CON=C(C(=O)... | [
"92b1f719de79e791c7d0e1b60e61a0cfe0c4fd9c5ce680697ed81df1f75f13bc",
"ee335e75dea228ee8ed05a52798ab2876b1d80700cfb08dc3d6dc582a696c025",
"d28d857501b851240dbece62e73cbaf892c495fe22b75d2dc53a5ede551b2d42",
"7876a9b58975b3e393e15b71ba813dafb84cd9fcc0be92a09dbceafd65013c14",
"452f70e0f2170744c915d1ba57d7dc1e7ea... | 1.278334 |
pubchem:928 | COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl | 312a92e412eaa19cdd4c1f7ce074cfca27fda34bbfec89cf47080489f03edcfd | [
"Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314",
"CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1",
"CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O",
"C[C@@H](COc1ccc(/C=C\\c2ccccc2)cc1)[N+](C)(C)C",
"CON=C(C(=O)... | [
"92b1f719de79e791c7d0e1b60e61a0cfe0c4fd9c5ce680697ed81df1f75f13bc",
"ee335e75dea228ee8ed05a52798ab2876b1d80700cfb08dc3d6dc582a696c025",
"d28d857501b851240dbece62e73cbaf892c495fe22b75d2dc53a5ede551b2d42",
"7876a9b58975b3e393e15b71ba813dafb84cd9fcc0be92a09dbceafd65013c14",
"452f70e0f2170744c915d1ba57d7dc1e7ea... | 1.266667 |
pubchem:928 | COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl | 312a92e412eaa19cdd4c1f7ce074cfca27fda34bbfec89cf47080489f03edcfd | [
"Cn1cnc(CCN)c1",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O",
"O=C1CCCN1CC#CCN1CCCC1",
"O=C(O)C1=CCCNC1",
"Clc1cc(I)cc(Cl)c1NC1=NCCN1"
] | [
"209927160847013271f7cc585aa9aa4aecc501b39c45d15be92d3649b5ca65c9",
"28dbdb4674859c13c3784b47d7e08b6d85fe9c2492a29a860c2c965252daeb3b",
"3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248",
"61407923a04c9c6b58e16b63d25bc93fde029e13bd7bd8907fdd1830c60118a4",
"1e24627710589f64d9b0f19d38be653b47c... | 1.266667 |
pubchem:928 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | 1bfd413a93d722dcbdbaaf1e12afc939685aafdad98647196de80548614c8b1d | [
"Cn1cnc(CCN)c1",
"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC",
"COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2",
"CCNC(=O)C1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O",
"O=C1CCCN1CC#CCN1CCCC1",
"O=C(O)C1=CCCNC1",
"Clc1cc(I)cc(Cl)c1NC1=NCCN1"
] | [
"209927160847013271f7cc585aa9aa4aecc501b39c45d15be92d3649b5ca65c9",
"28dbdb4674859c13c3784b47d7e08b6d85fe9c2492a29a860c2c965252daeb3b",
"3e82315abfa11772ba639932edd85507a5abbbfe6400481052bf2101f23ea248",
"61407923a04c9c6b58e16b63d25bc93fde029e13bd7bd8907fdd1830c60118a4",
"1e24627710589f64d9b0f19d38be653b47c... | 1.255 |
pubchem:928 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | 1bfd413a93d722dcbdbaaf1e12afc939685aafdad98647196de80548614c8b1d | [
"NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@@H]3SC2)cc1",
"C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O",
"NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O",
"Cn1c(=O)c2[nH]cnc2n(C)c1=O",
"CCN(CC)CCNC(=O)c1ccc(N)cc1",
"CN(C)CCCN1c2ccccc2Sc2ccccc21",
"CNc1cc(NS(=O)(=O)c2ccc(N)c... | [
"fabc4815eec1f58525c2aabbcc1ce1af555afd35dcd5e9d6c1d23d02c4502f91",
"a4bb48f02ca463b06f3ca277e7f303c05b619cb3c10005f1495fe1463d7a2ef5",
"012872ee6cd0043f851dafc37dbef09ed5807a20d31f1f8b086d3f0ed4bcf01f",
"664126eb77bbc0409542f9ab742f92f57825f2bd4b4876f6b74f3592386d9045",
"16fcd0a1e9ba9dc65b2acf06bcd1ed23b16... | 1.255 |
pubchem:939 | COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1 | a74d8f74e319833f9a4f9b6864f84d16babd0a7f091b2dd509f283ca714a675c | [
"CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O",
"Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1",
"O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1",
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1",
"CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1",
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc... | [
"f8bdf84f43efa09b7d373c1a0d7f8121832664db9b26f9698edf0c6330335297",
"e7b2ceed6c5819ed077ea89af4cf2a308f90d85adf3b52737bf681b2feb1e36b",
"63378221a19b38ca33f3fece4038deabb3f4877270e43a5fc589fc2d205422a1",
"ee68f6fd8d980a302d3773b0adef363c50e10612f665f2d95150d26d9d3061ed",
"e253eccfb490d93470d6287afbf9c3beccb... | 1.289999 |
pubchem:939 | COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1 | a74d8f74e319833f9a4f9b6864f84d16babd0a7f091b2dd509f283ca714a675c | [
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1"
] | [
"fc3b6d15d9161dfaa8a389c254d770efb7c5faec3f24fe1f41f2a091c58a6603",
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5fd43395a4e9e0c13677f6438a9df94",
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740... | 1.289999 |
pubchem:939 | O=C1CC(c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3C(c3ccccc3)C12 | 3279d051c58c667fa5a4ba62c1f862488a51427a5c1655b99f41713bf1af1377 | [
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1"
] | [
"fc3b6d15d9161dfaa8a389c254d770efb7c5faec3f24fe1f41f2a091c58a6603",
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5fd43395a4e9e0c13677f6438a9df94",
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740... | 1.283333 |
pubchem:939 | O=C1CC(c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3C(c3ccccc3)C12 | 3279d051c58c667fa5a4ba62c1f862488a51427a5c1655b99f41713bf1af1377 | [
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2"
] | [
"fc8fb8f533a70aed7bb70b6c05f7d72273d5b9472aeda6c38cec77095db1dd1c",
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973b7fd8e9eb03c5046e0cf2beb84c30",
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47b... | 1.283333 |
pubchem:939 | COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1 | 803fa83f22ac59a087318d9a2cc9fb5ac35c3b8abab963fed102e701c20d9cf8 | [
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2"
] | [
"fc8fb8f533a70aed7bb70b6c05f7d72273d5b9472aeda6c38cec77095db1dd1c",
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973b7fd8e9eb03c5046e0cf2beb84c30",
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47b... | 1.283333 |
pubchem:939 | COc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)c(O)c1 | 803fa83f22ac59a087318d9a2cc9fb5ac35c3b8abab963fed102e701c20d9cf8 | [
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc... | [
"815728d085a580edbfb4c8707a63c9ed1f7e49845f026d8865da25f2e6e627ed",
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d129be153c839c8dc669c11c72e79a",
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e2820... | 1.283333 |
pubchem:939 | NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N | 86027954d947e2effa84ff7c92c3a0fd19eb4093e3eb2eb8e3acd075b9cdbb41 | [
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc... | [
"815728d085a580edbfb4c8707a63c9ed1f7e49845f026d8865da25f2e6e627ed",
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d129be153c839c8dc669c11c72e79a",
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e2820... | 1.28 |
pubchem:939 | NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N | 86027954d947e2effa84ff7c92c3a0fd19eb4093e3eb2eb8e3acd075b9cdbb41 | [
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl"
] | [
"2df114cff3fba20d18c2ad05af7d3f33e1cf183d28cddec9a36dd85f0604ef62",
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca862c0bb24a3501391edd8ce320370",
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386... | 1.28 |
pubchem:939 | Oc1c2c(c(O)n1-c1ccc(Cl)cc1)C1CCCC1=C1CCCC12 | 54f88385b4fb00e7fb982a7b3e9a125e837313c1dae46e2a401d39ee6b1b3d07 | [
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl"
] | [
"2df114cff3fba20d18c2ad05af7d3f33e1cf183d28cddec9a36dd85f0604ef62",
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca862c0bb24a3501391edd8ce320370",
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386... | 1.276667 |
pubchem:939 | Oc1c2c(c(O)n1-c1ccc(Cl)cc1)C1CCCC1=C1CCCC12 | 54f88385b4fb00e7fb982a7b3e9a125e837313c1dae46e2a401d39ee6b1b3d07 | [
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N... | [
"7ed4e032fc00412ebbbb4c62479c2fc9e7a1c3072ddc2c3433d05e854ddba2a2",
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495f3dd7cc69774e0eeac60870e45385",
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8... | 1.276667 |
pubchem:939 | Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O | f78bab65f62ce43356bb8c7f3c9a197a341d6f1c791b0365ba60413233637328 | [
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N... | [
"7ed4e032fc00412ebbbb4c62479c2fc9e7a1c3072ddc2c3433d05e854ddba2a2",
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495f3dd7cc69774e0eeac60870e45385",
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8... | 1.276667 |
pubchem:939 | Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/n1cnc2scc(-c3ccccc3)c2c1=O | f78bab65f62ce43356bb8c7f3c9a197a341d6f1c791b0365ba60413233637328 | [
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN... | [
"b910988a0331443756a41f7161ebb161f3dd8b769027eb92050305d8b7e60690",
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a2ddc3bb87fa58189702e81454430b",
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4... | 1.276667 |
pubchem:939 | O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1 | 9004d549f2f2a92a54af3e7f6b513747d88d4143e3e8c3a5bc13614cb7646474 | [
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN... | [
"b910988a0331443756a41f7161ebb161f3dd8b769027eb92050305d8b7e60690",
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a2ddc3bb87fa58189702e81454430b",
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4... | 1.273333 |
pubchem:939 | O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1 | 9004d549f2f2a92a54af3e7f6b513747d88d4143e3e8c3a5bc13614cb7646474 | [
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC",
"CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1",
"CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1",
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(... | [
"89f8146e8cd1f39e12d2ce318edcfc3c523a3b941da3d7426373f72a26da9a59",
"58ac31ae819004f11e7227c9c98153fae22a160c6b6245a0f265bc57b7992e41",
"338003629aff4066fed6e8632e25817902efa88d8793bfcb3834161deeaa8a60",
"4faab31788bf9291e4d8367c980eecb4a6f8e546d8bdb08f7cdf8ae0553a0d5a",
"d96a73f15db8c957cea3421db9c100bea6f... | 1.273333 |
pubchem:939 | Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1 | a192ceebfe9f28a1e7de907f59e80d357aefdac14ebb6b43fca150613ad0e98b | [
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC",
"CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1",
"CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1",
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(... | [
"89f8146e8cd1f39e12d2ce318edcfc3c523a3b941da3d7426373f72a26da9a59",
"58ac31ae819004f11e7227c9c98153fae22a160c6b6245a0f265bc57b7992e41",
"338003629aff4066fed6e8632e25817902efa88d8793bfcb3834161deeaa8a60",
"4faab31788bf9291e4d8367c980eecb4a6f8e546d8bdb08f7cdf8ae0553a0d5a",
"d96a73f15db8c957cea3421db9c100bea6f... | 1.263333 |
pubchem:939 | Cc1cc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)c2C)no1 | a192ceebfe9f28a1e7de907f59e80d357aefdac14ebb6b43fca150613ad0e98b | [
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1",
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)... | [
"aae6ad9e68041b24a557a571426bb5edab4de24d56a1733b659cac569894e7d8",
"79b4c7955f115ce14816a7dd1512335b5898cd42b73d5e32c86301f2f1e94a1e",
"ab342f14ab4ca8d29d32b7877ec802607dbd9b0cc461ccdcbc26513a3190777d",
"b9de223ca3fefd42e2e3b65e0415712162b6d9f3069247fbc3a64a7ddae32d38",
"f691f85e48a2baf096a6031db73a1d001d2... | 1.263333 |
pubchem:939 | Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1 | cbf290233757f5281362a4e7d6f1c8049b64a117bdd07b89787232ec6e7110fa | [
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1",
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)... | [
"aae6ad9e68041b24a557a571426bb5edab4de24d56a1733b659cac569894e7d8",
"79b4c7955f115ce14816a7dd1512335b5898cd42b73d5e32c86301f2f1e94a1e",
"ab342f14ab4ca8d29d32b7877ec802607dbd9b0cc461ccdcbc26513a3190777d",
"b9de223ca3fefd42e2e3b65e0415712162b6d9f3069247fbc3a64a7ddae32d38",
"f691f85e48a2baf096a6031db73a1d001d2... | 1.263333 |
pubchem:939 | Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1 | cbf290233757f5281362a4e7d6f1c8049b64a117bdd07b89787232ec6e7110fa | [
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1",
"CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O",
"Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1",
"O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1",
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl... | [
"c1acaf6ac874bcf684fe8e19880d7857aa6fd7ac91caf7b6e103f0bde40b8165",
"02c6bdc4c5dd51adbf1595368c3d6f58408681add8dfb6ab1e6d3644bb798177",
"f8bdf84f43efa09b7d373c1a0d7f8121832664db9b26f9698edf0c6330335297",
"e7b2ceed6c5819ed077ea89af4cf2a308f90d85adf3b52737bf681b2feb1e36b",
"63378221a19b38ca33f3fece4038deabb3f... | 1.263333 |
pubchem:939 | C=CCN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)OC(=N)C2C(=O)OCC | 3f3461ed318752ebca25800003ec954eb7731ab559e91255341f591b7a08e94d | [
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1",
"CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O",
"Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1",
"O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1",
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl... | [
"c1acaf6ac874bcf684fe8e19880d7857aa6fd7ac91caf7b6e103f0bde40b8165",
"02c6bdc4c5dd51adbf1595368c3d6f58408681add8dfb6ab1e6d3644bb798177",
"f8bdf84f43efa09b7d373c1a0d7f8121832664db9b26f9698edf0c6330335297",
"e7b2ceed6c5819ed077ea89af4cf2a308f90d85adf3b52737bf681b2feb1e36b",
"63378221a19b38ca33f3fece4038deabb3f... | 1.26 |
pubchem:939 | C=CCN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)OC(=N)C2C(=O)OCC | 3f3461ed318752ebca25800003ec954eb7731ab559e91255341f591b7a08e94d | [
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1"
] | [
"8ee6610fb4a79d536fa8497c759350d60e002e46d630bea15f8527a7272cdd15",
"a85f5ceee9b720fe81bf625a726ce3f6ee253f69b8a89f1cb6f3499f018793c0",
"fc3b6d15d9161dfaa8a389c254d770efb7c5faec3f24fe1f41f2a091c58a6603",
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5f... | 1.26 |
pubchem:939 | Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 | 7f34169c4f84314c8ecb8fae710be6396d9d58d38ca1b4a8d182c55d0820f6c3 | [
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1"
] | [
"8ee6610fb4a79d536fa8497c759350d60e002e46d630bea15f8527a7272cdd15",
"a85f5ceee9b720fe81bf625a726ce3f6ee253f69b8a89f1cb6f3499f018793c0",
"fc3b6d15d9161dfaa8a389c254d770efb7c5faec3f24fe1f41f2a091c58a6603",
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5f... | 1.256667 |
pubchem:939 | Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1 | 7f34169c4f84314c8ecb8fae710be6396d9d58d38ca1b4a8d182c55d0820f6c3 | [
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OC... | [
"36420ccdccb2b07e5c232d806161a35bf26a656d54aa26fbaea48d07447e9ff2",
"644b4da5e6165aec959ea199c391c3d69111d6c921e33d397a996a5035f9b627",
"fc8fb8f533a70aed7bb70b6c05f7d72273d5b9472aeda6c38cec77095db1dd1c",
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973... | 1.256667 |
pubchem:939 | CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccco1 | a5170f2a6c36d0d8fb67c497a05e7bf8a7884f58eb39b50ef1e85e5f59cd1c4c | [
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OC... | [
"36420ccdccb2b07e5c232d806161a35bf26a656d54aa26fbaea48d07447e9ff2",
"644b4da5e6165aec959ea199c391c3d69111d6c921e33d397a996a5035f9b627",
"fc8fb8f533a70aed7bb70b6c05f7d72273d5b9472aeda6c38cec77095db1dd1c",
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973... | 1.256667 |
pubchem:939 | CC1(C)c2ccccc2N2CCC(=O)NC21/C=C/c1ccco1 | a5170f2a6c36d0d8fb67c497a05e7bf8a7884f58eb39b50ef1e85e5f59cd1c4c | [
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1"
] | [
"460afc31d4492f82f649d775e7f71c28edf86c9678cddab02ffc53316a5f2221",
"f4223e4d19362a44b8b12abeb7693c7978bed3eb2b918c0c1987b41eec3e8990",
"815728d085a580edbfb4c8707a63c9ed1f7e49845f026d8865da25f2e6e627ed",
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d... | 1.256667 |
pubchem:939 | COC(=O)C1=C(C)OC(=N)C(C#N)C1C1CCCCC1 | 5b0e30aaa1e8784326f5e52f79bbf7ea1a148935d8ede14a7a37d1c69a9b0998 | [
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1"
] | [
"460afc31d4492f82f649d775e7f71c28edf86c9678cddab02ffc53316a5f2221",
"f4223e4d19362a44b8b12abeb7693c7978bed3eb2b918c0c1987b41eec3e8990",
"815728d085a580edbfb4c8707a63c9ed1f7e49845f026d8865da25f2e6e627ed",
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d... | 1.256667 |
pubchem:939 | COC(=O)C1=C(C)OC(=N)C(C#N)C1C1CCCCC1 | 5b0e30aaa1e8784326f5e52f79bbf7ea1a148935d8ede14a7a37d1c69a9b0998 | [
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2cccc... | [
"d7a01c9bdd7aa66b0c75e5cceece0f0f85508b0d9e97bf9efa601e98d5a5bb79",
"763d3665740c6dc4da279cc3e2133aab51df5403538edc90295d7fac6a9381b5",
"2df114cff3fba20d18c2ad05af7d3f33e1cf183d28cddec9a36dd85f0604ef62",
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca... | 1.256667 |
pubchem:939 | COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1 | 9ec30f6258685b69618d70d61db38ba3818e39499bbf4a1682a99ffe4920770a | [
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2cccc... | [
"d7a01c9bdd7aa66b0c75e5cceece0f0f85508b0d9e97bf9efa601e98d5a5bb79",
"763d3665740c6dc4da279cc3e2133aab51df5403538edc90295d7fac6a9381b5",
"2df114cff3fba20d18c2ad05af7d3f33e1cf183d28cddec9a36dd85f0604ef62",
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca... | 1.253333 |
pubchem:939 | COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1 | 9ec30f6258685b69618d70d61db38ba3818e39499bbf4a1682a99ffe4920770a | [
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC"
] | [
"9b786537a3a68cb4962d468c78720ee4bdeacecb3489435788ac1562385cb03d",
"cd66dbae06fb01dd9f2ded19fa4de859b19982e1a154cd8fb195bab8cbc65fea",
"7ed4e032fc00412ebbbb4c62479c2fc9e7a1c3072ddc2c3433d05e854ddba2a2",
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495... | 1.253333 |
pubchem:939 | CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1 | 42db2682fe41a0dcee6b65c57dbdcb1617cabcf3c035741be4c121b563cae545 | [
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC"
] | [
"9b786537a3a68cb4962d468c78720ee4bdeacecb3489435788ac1562385cb03d",
"cd66dbae06fb01dd9f2ded19fa4de859b19982e1a154cd8fb195bab8cbc65fea",
"7ed4e032fc00412ebbbb4c62479c2fc9e7a1c3072ddc2c3433d05e854ddba2a2",
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495... | 1.253333 |
pubchem:939 | CC(c1ccco1)N(C(=O)c1ccc(Cl)s1)c1ccccn1 | 42db2682fe41a0dcee6b65c57dbdcb1617cabcf3c035741be4c121b563cae545 | [
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N... | [
"0aeb9bf6d6def8f1e5f956e08a0872586e33ebd992888dbee3d2e2bf1de1defa",
"6808bb7ad833be555fb491ad21d8d77fabd5cf511e611f56a24858585b988094",
"b910988a0331443756a41f7161ebb161f3dd8b769027eb92050305d8b7e60690",
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a... | 1.253333 |
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