assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
chembl:1556022 | O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 | 247712ce35842a5fa4ff76bb04bf01a3ce8a85ba971f8da1ca09af1ec4a705bb | [
"O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1",
"COc1ccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)cc1",
"O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1"
] | [
"53471b077ce0f161e9380fbd03889e3aa0cc183021efc4aacfd1074262d95945",
"6461209f9c47e79ea1db8af5f9caff45955a9fde03850f73845b4e3201edb64e",
"c27d604b9bf69da3c2f43500ef2ecd258ef4b55987479351c557418044c7eb99",
"fc12f2b314d64fce652a6e7ee326c9e7602c3522b657dca9864e34d2220445f5",
"3a4f69273e06f685a84d58fc738b377484e... | 1.622333 |
chembl:1556022 | O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 | 247712ce35842a5fa4ff76bb04bf01a3ce8a85ba971f8da1ca09af1ec4a705bb | [
"O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccncc1",
"O=C(NCCN1CCN(c2ncccn2)CC1)c1ccncc1",
"Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1",
"CCOc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1",
"O=C(NCCN1CCN(c2ccccn2)CC1)c1ccncc1",
"Cc1cccc(N2CCN(CCCNC(=O)c3ccncc3)CC2)c1C",
"O=C(NCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1"
] | [
"206798a4b15d21d911eae54e59c309c1f94191238df5ec5f39be949b7e683b0d",
"bdedc75ccdc2d0dd96c8d039e938d6e4a3ffdca8f7ec9b0b12d6aece3a8329b4",
"f819fcb0a9a83b6c4fb6ee6564a65fd45eef7158c2eacb9d6c19503b7d6351bf",
"137fb9371bac2e56feea82777887754e8256101ad0b726a7a8aa247fcad71e22",
"bddf75de9dd479d8a2ecb26c290834b4769... | 1.622333 |
chembl:156187 | COc1cc2c(CC(N)=O)c(Br)n(Cc3ccccc3)c2cc1Cl | 3ee98f0298f11f7a32e697f0c62e224c3ebd7b3c904226c5ad3dfa06a053f87f | [
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1"
... | [
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf... | 1.630667 |
chembl:156187 | COc1cc2c(CC(N)=O)c(Br)n(Cc3ccccc3)c2cc1Cl | 3ee98f0298f11f7a32e697f0c62e224c3ebd7b3c904226c5ad3dfa06a053f87f | [
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc... | [
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d222... | 1.630667 |
chembl:156187 | COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1cccc(Cl)c1 | 23703494d9ebdefc52b9fe8041f7084a7f216d65adfdb2d7cde7ce8e5e2a2331 | [
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc... | [
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d222... | 1.621333 |
chembl:156187 | COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1cccc(Cl)c1 | 23703494d9ebdefc52b9fe8041f7084a7f216d65adfdb2d7cde7ce8e5e2a2331 | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)... | [
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e... | 1.621333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(Br)n2Cc1ccccc1 | ec3253d3b08595cd5083ec57417a26b1dbf7a4489282930c6374186745cf80f9 | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)... | [
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e... | 1.621333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(Br)n2Cc1ccccc1 | ec3253d3b08595cd5083ec57417a26b1dbf7a4489282930c6374186745cf80f9 | [
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-... | [
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae... | 1.621333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(Cl)n2Cc1ccccc1 | afcde75e4df69bfad8bd77221ce780cf097e483f1dd1ce76de7fabb9148e94b8 | [
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-... | [
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae... | 1.62 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(Cl)n2Cc1ccccc1 | afcde75e4df69bfad8bd77221ce780cf097e483f1dd1ce76de7fabb9148e94b8 | [
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2C... | [
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f16... | 1.62 |
chembl:156187 | CCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1 | 1bd59f8f3dc7b2b46d78297dae7758582250b12ea2e3bc99931ec6749072a45e | [
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2C... | [
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f16... | 1.619333 |
chembl:156187 | CCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1 | 1bd59f8f3dc7b2b46d78297dae7758582250b12ea2e3bc99931ec6749072a45e | [
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O... | [
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc... | 1.619333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1 | 36f3a364e4f9ececff5ed86493f77781be4f739e99cd344b8a19bc07c3da6919 | [
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O... | [
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc... | 1.619333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1-c1ccccc1 | 36f3a364e4f9ececff5ed86493f77781be4f739e99cd344b8a19bc07c3da6919 | [
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1C... | [
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b... | 1.619333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C1CC1)n2Cc1ccccc1 | 3b23dfe0c6276cd5a727c0805c0ff3a1af6770e5c1868cd105137c65f5d91921 | [
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1C... | [
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b... | 1.615667 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C1CC1)n2Cc1ccccc1 | 3b23dfe0c6276cd5a727c0805c0ff3a1af6770e5c1868cd105137c65f5d91921 | [
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1"
] | [
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be... | 1.615667 |
chembl:156187 | Cc1c(CC(=O)NN)c2cc(C(=O)O)ccc2n1Cc1cccc(Cl)c1 | 42ae56cf9aa6110ac4a45db3240fcedc3d92084012c4c5b66d0df291d8eae88a | [
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1"
] | [
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be... | 1.614667 |
chembl:156187 | Cc1c(CC(=O)NN)c2cc(C(=O)O)ccc2n1Cc1cccc(Cl)c1 | 42ae56cf9aa6110ac4a45db3240fcedc3d92084012c4c5b66d0df291d8eae88a | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc... | [
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a... | 1.614667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C1CC1)n2Cc1ccccc1 | 8cf50836f9217584682be34fecce9b575a01d20ed5f6d1b0bf67701ad15a525b | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc... | [
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a... | 1.613667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C1CC1)n2Cc1ccccc1 | 8cf50836f9217584682be34fecce9b575a01d20ed5f6d1b0bf67701ad15a525b | [
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)... | [
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee163... | 1.613667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(Cl)n2Cc1ccccc1 | e02c984b48add87537f109323fdd9227a22ec83876be50960aac3a9aa8b5970c | [
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)... | [
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee163... | 1.613667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(Cl)n2Cc1ccccc1 | e02c984b48add87537f109323fdd9227a22ec83876be50960aac3a9aa8b5970c | [
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c... | [
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd92... | 1.613667 |
chembl:156187 | CCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1 | c9fa0fcafa7d87c490075997a7193ca612c5189d0c85a53ac2c7ab690e81c931 | [
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c... | [
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd92... | 1.612667 |
chembl:156187 | CCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1 | c9fa0fcafa7d87c490075997a7193ca612c5189d0c85a53ac2c7ab690e81c931 | [
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc... | [
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8... | 1.612667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1 | 9b2ff3382d4194ff713f8f2bd7840daf80d5b525a78d3e49fe31233874ab33b9 | [
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc... | [
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8... | 1.612333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(Br)n2Cc1ccccc1 | 9b2ff3382d4194ff713f8f2bd7840daf80d5b525a78d3e49fe31233874ab33b9 | [
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2c... | [
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169dd... | 1.612333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(SC)n2Cc1ccccc1 | 7145a229d3ef97705301d04871049ea2645c876cb76f4fd5d2a33555a839a7f0 | [
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2c... | [
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169dd... | 1.611667 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(SC)n2Cc1ccccc1 | 7145a229d3ef97705301d04871049ea2645c876cb76f4fd5d2a33555a839a7f0 | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1... | [
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5... | 1.611667 |
chembl:156187 | COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1ccccc1 | d86614ed849b9cd99b54bef849d8df99296b515f16c230a6e8ef9c2a9ed7031a | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1... | [
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5... | 1.608667 |
chembl:156187 | COc1cccc2c1c(CC(=O)NN)c(C)n2Cc1ccccc1 | d86614ed849b9cd99b54bef849d8df99296b515f16c230a6e8ef9c2a9ed7031a | [
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc... | [
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc... | 1.608667 |
chembl:156187 | CCc1c(C(=O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1 | 57a621a78451d359f148070915f1dc34cb7e323783054c8410cadd92c5b110a5 | [
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc... | [
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc... | 1.608667 |
chembl:156187 | CCc1c(C(=O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1 | 57a621a78451d359f148070915f1dc34cb7e323783054c8410cadd92c5b110a5 | [
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1... | [
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2... | 1.608667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1 | af7c8780e7404214f47490e9cc5e5548a94540ce4a0b2a129e2ee5c48c5e0537 | [
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1... | [
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2... | 1.607 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(OCc2ccccc2)c1 | af7c8780e7404214f47490e9cc5e5548a94540ce4a0b2a129e2ee5c48c5e0537 | [
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C... | [
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b100... | 1.607 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(SC)n2Cc1ccccc1 | dccb9eeb18f6b772bcb39641b0cd369f0feda8f6375b10c2bcaa24e3fad2ec45 | [
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C... | [
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b100... | 1.607 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(SC)n2Cc1ccccc1 | dccb9eeb18f6b772bcb39641b0cd369f0feda8f6375b10c2bcaa24e3fad2ec45 | [
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2... | [
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a5... | 1.607 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1c(Cl)cccc1Cl | c4202b6ea4c1ebf431b25ce3774ae81ea742eb882e36755a1068e8c02fb57b2e | [
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2... | [
"3543c47a2483d7865930ca6b8eadbbfca14041cacb78a05522375bdae8918171",
"ed22a02698cedea6f644b3b94c08d146ff5e0a57dc43fa04c95e05d43e68c4e0",
"b545f8ef7a619c985c98678d007fb2f569b5d47c19055e5305c7692c698d4ac0",
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a5... | 1.606333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1c(Cl)cccc1Cl | c4202b6ea4c1ebf431b25ce3774ae81ea742eb882e36755a1068e8c02fb57b2e | [
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1cc... | [
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd... | 1.606333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1 | b619000e96f4f278183aef2a819ba420a01fddbc87b64ffd39eba80f47a02805 | [
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1cc... | [
"486034fa01d8e2e0e573f649124646a08ce51c4d904ccc829425753d3878a7b1",
"56c1764af4d40a4cc5d5dadc828971fc2cc0884c905796e0ecbfadbd012c5d38",
"2224bea82854adb2a0214ad3b979cce03be83f5efe2e7ca24392bdcaa097be81",
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd... | 1.602667 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1 | b619000e96f4f278183aef2a819ba420a01fddbc87b64ffd39eba80f47a02805 | [
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+]... | [
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b20... | 1.602667 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1 | 54b93a87a1f67887eb43ac6c039180a5ca07e771421ae0961056fddea8013c3e | [
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+]... | [
"d4b9ee7f063caab92fbc70e6b99f33fc9ae8750c7ebfb0bc5f724accfeebe330",
"607b16c1247396f7936409bd2026982a2e2d46f2605363f385f6fd9e18cd423a",
"c13f325c170e789c2223214968bec70765a9acb719ddfc9cbba68ce70c959381",
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b20... | 1.602333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccc1 | 54b93a87a1f67887eb43ac6c039180a5ca07e771421ae0961056fddea8013c3e | [
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c... | [
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14... | 1.602333 |
chembl:156187 | Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1 | bb71b27c51a4b65733df0403ea6b399e448c9bcddc6d474a3de2e57d45274975 | [
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1",
"CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccn1",
"CNC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"CONC(=O)Cc1c(C)n(Cc2ccccc2)c... | [
"c16a1b14f2a85c17928c357b9015018df2098f0beb172d905aceed71c7b7e0c5",
"322eb28f4ff84bbcbed3fb872848e03b1007cdd45b8f53f19abaea1701bb2e6f",
"03c3f481d502663b5dd06fdfe1db72ee1636d5f667e4c4a7da89f44c528524e6",
"0b0b67d0c1daa75ad0f6bd5db384bf3b81e600b4159924d1ad5b6f75c1c7c309",
"3543c47a2483d7865930ca6b8eadbbfca14... | 1.602333 |
chembl:156187 | Cc1c(CC(=O)NN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1 | bb71b27c51a4b65733df0403ea6b399e448c9bcddc6d474a3de2e57d45274975 | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n... | [
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce... | 1.602333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(Cl)c1 | d56fc0246166663acf8818155daaa20c95213101ac339c0da70ef4f6b9d6e35c | [
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2CCCc1ccccc1",
"CCc1c(C(=O)C(N)=O)c2c([N+](=O)[O-])cccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc1ccccc1",
"CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(C(O)C(N)=O)c(C)n2Cc1ccccc1",
"Cc1c(CC(=O)NN)c2ccccc2n1-c1ccccc1",
"COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n... | [
"7e75eeaab8066f94e84c5c084d75ee4bb12294697695280fb6e942b1da3be6e8",
"800d32a5dacfd355297ae5dda8c5e3db6a53324f76c0db80a17e3e1a66600bc7",
"30ed0d456fae72978d967cc6803c41bfd9218a2e09983180e50cffacbf8c7ccb",
"3fd24cdbf93529a49c1cd10b7a4fcfdb9ae86eef61d5b411173a28cdabc39822",
"486034fa01d8e2e0e573f649124646a08ce... | 1.601333 |
chembl:156187 | COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(Cl)c1 | d56fc0246166663acf8818155daaa20c95213101ac339c0da70ef4f6b9d6e35c | [
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1cc... | [
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae... | 1.601333 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1 | 3ab1d87f5b2a0f3ce1f6dcdcfc5b6c587baf670b613f5dffc8c9089e1dae686d | [
"COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1",
"COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1",
"COc1ccc2c(c1)c(CC(=O)NN)c([S+](C)[O-])n2Cc1ccccc1",
"COC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CCC(N)=O)c(C)n2Cc1ccccc1",
"COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1cc... | [
"cfdd5e0c79f1029a00490af6061a98609cf8b267e46d632a3544dc768c09145e",
"c76a031f45557620659b623c45606bc96cd4adc1f6881848ef6264e1462f69c1",
"ff3b1bed370610c133c2c283c57a7ad5cf8cfcc2e0887eb792191e1cc97a708e",
"efb8318a7afd85ee5e6a25bf4a3771e0f162165cfcec3582a5feffedc46c1503",
"d4b9ee7f063caab92fbc70e6b99f33fc9ae... | 1.601 |
chembl:156187 | COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc(-c2ccccc2)c1 | 3ab1d87f5b2a0f3ce1f6dcdcfc5b6c587baf670b613f5dffc8c9089e1dae686d | [
"COc1ccc2c(c1)c(CC(N)=O)c(C)n2CCCc1ccccc1",
"COc1ccc2c(c1)c(Cc1nn[nH]n1)c(C)n2Cc1ccccc1",
"CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1cccc([N+](=O)[O-])c1",
"CCCCCCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12",
"COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1",
"CCCc1c(CC... | [
"327f0c421ba6b23c8d2c77e005f8315d22256c883e089d4f70865960751a2d32",
"45712563a762511bd20c4094a7933d49b2000df299de9eb8f66743c1b9de4828",
"7961eb877bd077d3b1b265649860f0169ddfcdd5bf5a44c840f919cb31a0c779",
"d0ab233dd4375f59fe191c3f1d4a0b0bdbc0b6c235113c0f21c8321b38c910d0",
"c16a1b14f2a85c17928c357b9015018df20... | 1.601 |
chembl:1566795 | O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1 | 2519d06a9c202a0c14a5381f428d4fecd1034c01784d55898b9e57134fa60396 | [
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1",
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1"
] | [
"3aa98e44ffebb2b324b43949922525c8e1bf9780a6e9bc5287f97ab9f5db8e83",
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"b5d09ab7dd60e018bca0f2901d184a82d791f04d8e0df122c1e9f09c863b5c66",
"ba42bcdce2067a4b5dd598f180e7ef6d066539ed9514f23e45d41f144f0e39b5",
"2b47001d3c629fd419f51ec6f12c1917367... | 1.592333 |
chembl:1566795 | O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1 | 2519d06a9c202a0c14a5381f428d4fecd1034c01784d55898b9e57134fa60396 | [
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1",
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1"
] | [
"10ae9533443b152bb0a49bad37b5850ab4c253f9dffde05db50817999fbca000",
"bf01882a93b632728485906c7ebc610365e71de8f6f542b6b6c598ab2407b14b",
"f924b7d250e7f5a999ee6b9c37657b803924828e12826f31990d01b4ba3d9072",
"8ca01f412573c5d7b9b24223ae2af7ad2c8cd62163190a2c22e75a72c11bfb20",
"e29b5ebfd14e5975d2794b8b4f855ea2e4a... | 1.592333 |
chembl:1566795 | O=C(/C=C/c1ccccn1)c1nc2ccccc2[nH]1 | b4ab55b1d2ed9d16541603b4fc10b0d0e6b47252709867b30290bf6b9d045be6 | [
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1",
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1"
] | [
"10ae9533443b152bb0a49bad37b5850ab4c253f9dffde05db50817999fbca000",
"bf01882a93b632728485906c7ebc610365e71de8f6f542b6b6c598ab2407b14b",
"f924b7d250e7f5a999ee6b9c37657b803924828e12826f31990d01b4ba3d9072",
"8ca01f412573c5d7b9b24223ae2af7ad2c8cd62163190a2c22e75a72c11bfb20",
"e29b5ebfd14e5975d2794b8b4f855ea2e4a... | 1.582333 |
chembl:1566795 | O=C(/C=C/c1ccccn1)c1nc2ccccc2[nH]1 | b4ab55b1d2ed9d16541603b4fc10b0d0e6b47252709867b30290bf6b9d045be6 | [
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1",
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1"
] | [
"f8192f20073e88ce8661e16cbcbb2187b354a5763f882b7e786191c985f2ee60",
"aeded7d3842e4a264e9807a47ae77738ef02af81fc3962654c9e5a1758fe1758",
"3aa98e44ffebb2b324b43949922525c8e1bf9780a6e9bc5287f97ab9f5db8e83",
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"b5d09ab7dd60e018bca0f2901d184a82d79... | 1.582333 |
chembl:1566795 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1",
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1"
] | [
"f8192f20073e88ce8661e16cbcbb2187b354a5763f882b7e786191c985f2ee60",
"aeded7d3842e4a264e9807a47ae77738ef02af81fc3962654c9e5a1758fe1758",
"3aa98e44ffebb2b324b43949922525c8e1bf9780a6e9bc5287f97ab9f5db8e83",
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"b5d09ab7dd60e018bca0f2901d184a82d79... | 1.580667 |
chembl:1566795 | CC(=O)OC1=C2C(C)[C@@H](OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C | cd8ce3304e71816a28b3deddd004950b418180e40a67114bd342661d388d9f11 | [
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1",
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1"
] | [
"8ff08073f3a2fd3500793143b9b3dc5fb588c4d055e1d51e7805fa7ed43579a8",
"4df7bcc721608cd17e9fc5706670b96e745f4d3d77c14a1ef3891f03a4c1b0e8",
"10ae9533443b152bb0a49bad37b5850ab4c253f9dffde05db50817999fbca000",
"bf01882a93b632728485906c7ebc610365e71de8f6f542b6b6c598ab2407b14b",
"f924b7d250e7f5a999ee6b9c37657b80392... | 1.580667 |
chembl:1566795 | O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1 | ddf90072eb62b4012747147c98e8a97e202493d885ad46fb45729e7a4c15cd86 | [
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1",
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1"
] | [
"8ff08073f3a2fd3500793143b9b3dc5fb588c4d055e1d51e7805fa7ed43579a8",
"4df7bcc721608cd17e9fc5706670b96e745f4d3d77c14a1ef3891f03a4c1b0e8",
"10ae9533443b152bb0a49bad37b5850ab4c253f9dffde05db50817999fbca000",
"bf01882a93b632728485906c7ebc610365e71de8f6f542b6b6c598ab2407b14b",
"f924b7d250e7f5a999ee6b9c37657b80392... | 1.565 |
chembl:1566795 | O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1 | ddf90072eb62b4012747147c98e8a97e202493d885ad46fb45729e7a4c15cd86 | [
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1",
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1",
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1"
] | [
"c3f892974c4b4606961e4776fb1295ee27288e402a5e5605cad45e8810d06f47",
"4726da8a7603751974a193ad6d72fef8be4fc3fda872074a706d4a65a4f717cb",
"f8192f20073e88ce8661e16cbcbb2187b354a5763f882b7e786191c985f2ee60",
"aeded7d3842e4a264e9807a47ae77738ef02af81fc3962654c9e5a1758fe1758",
"3aa98e44ffebb2b324b43949922525c8e1b... | 1.565 |
chembl:1566795 | COc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1 | 2d96d4b322bfc3c6c47f2b6b239ed54c43f8ac38001ec9bd51554efdcbeec26e | [
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1",
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1",
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1"
] | [
"c3f892974c4b4606961e4776fb1295ee27288e402a5e5605cad45e8810d06f47",
"4726da8a7603751974a193ad6d72fef8be4fc3fda872074a706d4a65a4f717cb",
"f8192f20073e88ce8661e16cbcbb2187b354a5763f882b7e786191c985f2ee60",
"aeded7d3842e4a264e9807a47ae77738ef02af81fc3962654c9e5a1758fe1758",
"3aa98e44ffebb2b324b43949922525c8e1b... | 1.549667 |
chembl:1566795 | COc1cccc(/C=C/C(=O)c2nc3ccccc3[nH]2)c1 | 2d96d4b322bfc3c6c47f2b6b239ed54c43f8ac38001ec9bd51554efdcbeec26e | [
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1"
] | [
"ba42bcdce2067a4b5dd598f180e7ef6d066539ed9514f23e45d41f144f0e39b5",
"2b47001d3c629fd419f51ec6f12c191736708edd71960b9064feb24ed7220dc8",
"8ff08073f3a2fd3500793143b9b3dc5fb588c4d055e1d51e7805fa7ed43579a8",
"4df7bcc721608cd17e9fc5706670b96e745f4d3d77c14a1ef3891f03a4c1b0e8",
"10ae9533443b152bb0a49bad37b5850ab4c... | 1.549667 |
chembl:1566795 | O=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1 | 326be15fc98a27ff66f35d7d11ccfef6386911dcd37135ddc87d2a6e02aa51a6 | [
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1"
] | [
"ba42bcdce2067a4b5dd598f180e7ef6d066539ed9514f23e45d41f144f0e39b5",
"2b47001d3c629fd419f51ec6f12c191736708edd71960b9064feb24ed7220dc8",
"8ff08073f3a2fd3500793143b9b3dc5fb588c4d055e1d51e7805fa7ed43579a8",
"4df7bcc721608cd17e9fc5706670b96e745f4d3d77c14a1ef3891f03a4c1b0e8",
"10ae9533443b152bb0a49bad37b5850ab4c... | 1.546667 |
chembl:1566795 | O=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1 | 326be15fc98a27ff66f35d7d11ccfef6386911dcd37135ddc87d2a6e02aa51a6 | [
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1",
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1"
] | [
"8ca01f412573c5d7b9b24223ae2af7ad2c8cd62163190a2c22e75a72c11bfb20",
"e29b5ebfd14e5975d2794b8b4f855ea2e4a9e1524f90ef91df3dde574c2f9646",
"c3f892974c4b4606961e4776fb1295ee27288e402a5e5605cad45e8810d06f47",
"4726da8a7603751974a193ad6d72fef8be4fc3fda872074a706d4a65a4f717cb",
"f8192f20073e88ce8661e16cbcbb2187b35... | 1.546667 |
chembl:1566795 | O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1 | 746b63ebe9bde252eceea72b1401379bfec7599a59024d9cfdae355acd0caa99 | [
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1",
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"O=C(CCc1ccccn1)c1nc2ccccc2[nH]1",
"COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1"
] | [
"8ca01f412573c5d7b9b24223ae2af7ad2c8cd62163190a2c22e75a72c11bfb20",
"e29b5ebfd14e5975d2794b8b4f855ea2e4a9e1524f90ef91df3dde574c2f9646",
"c3f892974c4b4606961e4776fb1295ee27288e402a5e5605cad45e8810d06f47",
"4726da8a7603751974a193ad6d72fef8be4fc3fda872074a706d4a65a4f717cb",
"f8192f20073e88ce8661e16cbcbb2187b35... | 1.545 |
chembl:1566795 | O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1 | 746b63ebe9bde252eceea72b1401379bfec7599a59024d9cfdae355acd0caa99 | [
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1"
] | [
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"b5d09ab7dd60e018bca0f2901d184a82d791f04d8e0df122c1e9f09c863b5c66",
"ba42bcdce2067a4b5dd598f180e7ef6d066539ed9514f23e45d41f144f0e39b5",
"2b47001d3c629fd419f51ec6f12c191736708edd71960b9064feb24ed7220dc8",
"8ff08073f3a2fd3500793143b9b3dc5fb58... | 1.545 |
chembl:1566795 | Cc1ccccc1/C=C/C(=O)c1nc2ccccc2[nH]1 | af0efacb2a954218689664ca0fbdc15d2624840f954974f1b44f94f987e0dc6c | [
"O=c1[nH]cc(F)c(=O)[nH]1",
"O=C(/C=C/c1cccnc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2o1",
"O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1"
] | [
"38e62f91f7de5fa84eaa1bfbb1f2c40dd40a6acfb6c55eb844e155a05d77c5b6",
"b5d09ab7dd60e018bca0f2901d184a82d791f04d8e0df122c1e9f09c863b5c66",
"ba42bcdce2067a4b5dd598f180e7ef6d066539ed9514f23e45d41f144f0e39b5",
"2b47001d3c629fd419f51ec6f12c191736708edd71960b9064feb24ed7220dc8",
"8ff08073f3a2fd3500793143b9b3dc5fb58... | 1.544 |
chembl:1566795 | Cc1ccccc1/C=C/C(=O)c1nc2ccccc2[nH]1 | af0efacb2a954218689664ca0fbdc15d2624840f954974f1b44f94f987e0dc6c | [
"O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1",
"COc1cccc(/C=C/C(=O)c2nc3ccccc3o2)c1",
"COc1cccc(/C=C/C(O)c2nc3ccccc3[nH]2)c1",
"OC(/C=C/c1ccccn1)c1nc2ccccc2[nH]1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2o1",
"O=C(/C=C/c1ccccn1)c1nc2ccccc2s1",
"OC(/C=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1"
] | [
"bf01882a93b632728485906c7ebc610365e71de8f6f542b6b6c598ab2407b14b",
"f924b7d250e7f5a999ee6b9c37657b803924828e12826f31990d01b4ba3d9072",
"8ca01f412573c5d7b9b24223ae2af7ad2c8cd62163190a2c22e75a72c11bfb20",
"e29b5ebfd14e5975d2794b8b4f855ea2e4a9e1524f90ef91df3dde574c2f9646",
"c3f892974c4b4606961e4776fb1295ee272... | 1.544 |
chembl:1570606 | Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc(C)c1Cl | d4a8e73f3c97f1ac4bc7173ef0c4da8f8e77f142a0b75db6bf07416882c481cc | [
"Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C",
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4)[C@H](O)C[C@@H]3O2)n1",
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1",
"CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1",
... | [
"2251cc733a96c7af859ca26bf0532e9001b4a84e448e2fdb9ed2a16db0ade03f",
"6b5fcb4a5dcf10ca8c5639da9773f7ddf7badec65a8a62916533fde62007ec5e",
"a1ea19f49d88de53f947fe8c9b7314dcebd0d3a314ee688357b554b85982713f",
"9c70129998917f1ea364be5add1f816a227bdadf215f33c53ca5fdade54c0cfb",
"b51a71773a5fecf3afede24623cc1b6a3b4... | 1.696333 |
chembl:1570606 | Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc(C)c1Cl | d4a8e73f3c97f1ac4bc7173ef0c4da8f8e77f142a0b75db6bf07416882c481cc | [
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl",
"CC(C)c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"CCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"O=C(O)c1csc([C@... | [
"df20d6c550c2f2f93d02083cbf3b5e5da97cb65c3119a1c7cc82b0b97a84b722",
"e499aa4a909d40ee388885973f5c786ee87a4ebba3ffdf050e5d3830c11f9645",
"82e927307bb8a8f9883e319df3a7ac95b17a9de9dd186c438339925cb50f1650",
"f50ec66c9f71b0b2990363d264224cf5b83edb5e10b0a22e076514ad4d3bd84f",
"bac0cf6aad01375c39b920b64cc2996d554... | 1.696333 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4Cl)[C@H](O)C[C@@H]3O2)n1 | 3cb9686aa6fcb97a7bada2f568d6e103a4d46ba9a3b599e8168de318635e96c6 | [
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4csc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl",
"CC(C)c1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"CCc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"O=C(O)c1csc([C@... | [
"df20d6c550c2f2f93d02083cbf3b5e5da97cb65c3119a1c7cc82b0b97a84b722",
"e499aa4a909d40ee388885973f5c786ee87a4ebba3ffdf050e5d3830c11f9645",
"82e927307bb8a8f9883e319df3a7ac95b17a9de9dd186c438339925cb50f1650",
"f50ec66c9f71b0b2990363d264224cf5b83edb5e10b0a22e076514ad4d3bd84f",
"bac0cf6aad01375c39b920b64cc2996d554... | 1.696333 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)c(Cl)c4Cl)[C@H](O)C[C@@H]3O2)n1 | 3cb9686aa6fcb97a7bada2f568d6e103a4d46ba9a3b599e8168de318635e96c6 | [
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl",
"COc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1C(F)(F)F",
"Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C",
"O=C(O)c1csc([C@H]... | [
"3b62e668cd06414ea1dd44b4be595e26030cf3938bc53523ab8cc50d14701a31",
"7986d8635e75be06045eb8c1d06b0f50fb7924b5c093f1df72a68ec5b8f13d0e",
"a7aa222ca9c8afde60a7eab36ee1b17cbf96ba42d9d947a3c0a956d588caeae8",
"2251cc733a96c7af859ca26bf0532e9001b4a84e448e2fdb9ed2a16db0ade03f",
"6b5fcb4a5dcf10ca8c5639da9773f7ddf7b... | 1.696333 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cc(Cl)c(Cl)cc4Cl)[C@H](O)C[C@@H]3O2)n1 | f5bcbb10238893066fe8b2e2b88299891cb86f317918b9e7ec7862eb2df41aa0 | [
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl",
"COc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1C(F)(F)F",
"Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1C",
"O=C(O)c1csc([C@H]... | [
"3b62e668cd06414ea1dd44b4be595e26030cf3938bc53523ab8cc50d14701a31",
"7986d8635e75be06045eb8c1d06b0f50fb7924b5c093f1df72a68ec5b8f13d0e",
"a7aa222ca9c8afde60a7eab36ee1b17cbf96ba42d9d947a3c0a956d588caeae8",
"2251cc733a96c7af859ca26bf0532e9001b4a84e448e2fdb9ed2a16db0ade03f",
"6b5fcb4a5dcf10ca8c5639da9773f7ddf7b... | 1.689333 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cc(Cl)c(Cl)cc4Cl)[C@H](O)C[C@@H]3O2)n1 | f5bcbb10238893066fe8b2e2b88299891cb86f317918b9e7ec7862eb2df41aa0 | [
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1",
"Cc1cc(OC[C@@H]2[C@H... | [
"b51a71773a5fecf3afede24623cc1b6a3b4c03523f023cba93642cb5831aa7a7",
"0466e2a7665df8fd23edc60422bf8573a1d12e161c0246f9620074b0b6cac43d",
"cbb5c34793cc41ecf23e22331ef1b224d0b8a06bbd80f523fc7d805cb74394dc",
"df20d6c550c2f2f93d02083cbf3b5e5da97cb65c3119a1c7cc82b0b97a84b722",
"e499aa4a909d40ee388885973f5c786ee87... | 1.689333 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1 | 7aa90a9bf889a2666fff0cef61c946190c757d231b83c3ad531138e6be6968ee | [
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)co4)O[C@H]3C[C@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)ccc1Cl",
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(Cl)cc4)[C@H](O)C[C@@H]3O2)n1",
"Cc1cc(OC[C@@H]2[C@H... | [
"b51a71773a5fecf3afede24623cc1b6a3b4c03523f023cba93642cb5831aa7a7",
"0466e2a7665df8fd23edc60422bf8573a1d12e161c0246f9620074b0b6cac43d",
"cbb5c34793cc41ecf23e22331ef1b224d0b8a06bbd80f523fc7d805cb74394dc",
"df20d6c550c2f2f93d02083cbf3b5e5da97cb65c3119a1c7cc82b0b97a84b722",
"e499aa4a909d40ee388885973f5c786ee87... | 1.676667 |
chembl:1570606 | O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(C(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1 | 7aa90a9bf889a2666fff0cef61c946190c757d231b83c3ad531138e6be6968ee | [
"O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4)[C@H](O)C[C@@H]3O2)n1",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4coc(C(=O)O)c4)O[C@H]3C[C@H]2O)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@@H]2F)ccc1Cl",
"Cc1cc(OC[C@@H]2[C@H]3CC[C@H](c4ccc(C(=O)O)o4)O[C@H]3C[C@H]2O)ccc1Cl",
"COc1cc(OC[C@@H]2[C@H]3C... | [
"bac0cf6aad01375c39b920b64cc2996d554225cfd7e816f74c50f5ddda8cb55d",
"7c5debe4e21dfd27872e249ce02fce22bec0f0d8a7fec6987740830982e43bd0",
"9d632ee7d3acabc9b964b562f3e14a6f4f98ec6f0385d1973176c428f2aaa641",
"3b62e668cd06414ea1dd44b4be595e26030cf3938bc53523ab8cc50d14701a31",
"7986d8635e75be06045eb8c1d06b0f50fb7... | 1.676667 |
chembl:1571321 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253 | [
"CC1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1",
"Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1",
"CC1CCc2c(sc3ncnc(NCC(=O)O)c23)C1",
"COc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1OC",
"CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1",
"Cc1c(C(=O)O)sc2ncnc(Nc3cccc(C(=O)O)c3)c12",
"CCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C"
] | [
"7e2ffa313903a601ba89068153a1a645beb261cc6cbcc2567d55a45373cf20b1",
"56b8ed375766609aee1303126bb16b4b3cc83a4afc7d7f251f2f59a6e9946c26",
"b5d48e4c838b29cd4d340847de732627beb0dfc8ea504d888ff3e039fdfee902",
"6377831cbcc842ad0d7728214e4bc74ba35d28513bdc0b3446dab1138591ed67",
"9b212c09370eda291d4086760452d0b319c... | 1.675 |
chembl:1571321 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253 | [
"O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12",
"Cc1nc(N2CCCC(C(=O)O)C2)c2cc(-c3ccccc3)sc2n1",
"O=C(O)C(CO)Nc1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc2c(NCC(=O)O)ncnc2s1",
"Cc1sc2ncnc(NCCC(=O)O)c2c1C",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)O)sc2n1",
"Cc1nc(N2CCC(C(=O)O)CC2)c2cc(-c3ccccc3)sc2n1"
] | [
"61258dad24de059c4aaaae44d300a7c10c70145cbce394ca6871764f656daafb",
"86da813c385f5430b3c2f8395b33b5dcc6c2846bc96bc5f0539474351b60826f",
"80bc61e27b2bd3cf11004105ab71f43641e26eadbc6a6040987db974186ffe0b",
"3cb626501e02b085f9162a36051e27c5ecf7afd18ddfda17c1fc4d355d6d37ac",
"0e40e17e007cd854407e78c1402bfcdcf3a... | 1.675 |
chembl:1571321 | Cc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1-c1ccccc1 | fdaa9a79420982310f4d1d9fba08887235f22195d0d07fe5ea33c4613a118d82 | [
"O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12",
"Cc1nc(N2CCCC(C(=O)O)C2)c2cc(-c3ccccc3)sc2n1",
"O=C(O)C(CO)Nc1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc2c(NCC(=O)O)ncnc2s1",
"Cc1sc2ncnc(NCCC(=O)O)c2c1C",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)O)sc2n1",
"Cc1nc(N2CCC(C(=O)O)CC2)c2cc(-c3ccccc3)sc2n1"
] | [
"61258dad24de059c4aaaae44d300a7c10c70145cbce394ca6871764f656daafb",
"86da813c385f5430b3c2f8395b33b5dcc6c2846bc96bc5f0539474351b60826f",
"80bc61e27b2bd3cf11004105ab71f43641e26eadbc6a6040987db974186ffe0b",
"3cb626501e02b085f9162a36051e27c5ecf7afd18ddfda17c1fc4d355d6d37ac",
"0e40e17e007cd854407e78c1402bfcdcf3a... | 1.645 |
chembl:1571321 | Cc1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1-c1ccccc1 | fdaa9a79420982310f4d1d9fba08887235f22195d0d07fe5ea33c4613a118d82 | [
"Cc1nc(N2CCCC2C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)ncnc2s1",
"O=C(O)CCNc1ncnc2scc(-c3ccc(F)cc3)c12",
"Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1sc2ncnc(NCC(=O)O)c2c1C",
"NC(=O)CC(Nc1ncnc2sc(-c3ccccc3)cc12)C(=O)O",
"Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)sc2n1"
] | [
"2d807cdcd8e14d99efd4bdd2ad978192d0382bcf38cc990ac54e0cccab1105fd",
"6f70593d02db1dc0221d44142ca4cb5c06cc7a6ef6fa207d14137847c3ed3b77",
"9798d691fd94036e6331d10f89df2b8302cd6de91573b9f34998a219c7d24889",
"76cd470d75c8274690375e83895e0f0640019be1019e8ff3309350dfcf775866",
"f91ad71bc5eed04e03abc58af7a2a84be8e... | 1.645 |
chembl:1571321 | Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1 | 3058d3de020e860910799521da738a12175b34b0db9ca858051d02eea66b001f | [
"Cc1nc(N2CCCC2C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)ncnc2s1",
"O=C(O)CCNc1ncnc2scc(-c3ccc(F)cc3)c12",
"Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1sc2ncnc(NCC(=O)O)c2c1C",
"NC(=O)CC(Nc1ncnc2sc(-c3ccccc3)cc12)C(=O)O",
"Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)sc2n1"
] | [
"2d807cdcd8e14d99efd4bdd2ad978192d0382bcf38cc990ac54e0cccab1105fd",
"6f70593d02db1dc0221d44142ca4cb5c06cc7a6ef6fa207d14137847c3ed3b77",
"9798d691fd94036e6331d10f89df2b8302cd6de91573b9f34998a219c7d24889",
"76cd470d75c8274690375e83895e0f0640019be1019e8ff3309350dfcf775866",
"f91ad71bc5eed04e03abc58af7a2a84be8e... | 1.641667 |
chembl:1571321 | Cc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)O)c4)c23)cc1 | 3058d3de020e860910799521da738a12175b34b0db9ca858051d02eea66b001f | [
"Cc1ccc(-c2csc3ncnc(NCC(=O)O)c23)cc1C",
"Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)cc1C",
"O=C(O)C1CCCN1c1ncnc2sc(-c3ccccc3)cc12",
"O=C(O)CNc1ncnc2sc3c(c12)CCCC3",
"CCc1cc2c(NCC(=O)O)ncnc2s1",
"CC1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1",
"Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1"
] | [
"d9e346539fea2be95bc98fd2f79d258b21e9566a4bc67b55239cf8c85399ff74",
"3a06757dc40ce1e0b4b4146c2520f0c422cfc7bcb9b2ade7580f7094366d5dc5",
"df7e42600d223c34f8ee855c725ea230a3746952649f7f4d95ed9b8a82d70070",
"ac6d9c8fc266103097afec5741af88775efef72066a79f9b9a61ac126201539b",
"0fbde95af2a970bd7d6eb06cd64dadafe62... | 1.641667 |
chembl:1571321 | O=C(O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1 | 2495bc356f925ed93b59d9515e43605f110ac5fefffd9a94675fda13dc767e2a | [
"Cc1ccc(-c2csc3ncnc(NCC(=O)O)c23)cc1C",
"Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)cc1C",
"O=C(O)C1CCCN1c1ncnc2sc(-c3ccccc3)cc12",
"O=C(O)CNc1ncnc2sc3c(c12)CCCC3",
"CCc1cc2c(NCC(=O)O)ncnc2s1",
"CC1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1",
"Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1"
] | [
"d9e346539fea2be95bc98fd2f79d258b21e9566a4bc67b55239cf8c85399ff74",
"3a06757dc40ce1e0b4b4146c2520f0c422cfc7bcb9b2ade7580f7094366d5dc5",
"df7e42600d223c34f8ee855c725ea230a3746952649f7f4d95ed9b8a82d70070",
"ac6d9c8fc266103097afec5741af88775efef72066a79f9b9a61ac126201539b",
"0fbde95af2a970bd7d6eb06cd64dadafe62... | 1.614667 |
chembl:1571321 | O=C(O)c1cccc(Nc2ncnc3scc(-c4ccccc4)c23)c1 | 2495bc356f925ed93b59d9515e43605f110ac5fefffd9a94675fda13dc767e2a | [
"CC1CCc2c(sc3ncnc(NCC(=O)O)c23)C1",
"COc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1OC",
"CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1",
"Cc1c(C(=O)O)sc2ncnc(Nc3cccc(C(=O)O)c3)c12",
"CCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C",
"O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12",
"Cc1nc(N2CCCC(C(=O)O)C2)c2cc(-c3ccccc3)sc2n1"
] | [
"b5d48e4c838b29cd4d340847de732627beb0dfc8ea504d888ff3e039fdfee902",
"6377831cbcc842ad0d7728214e4bc74ba35d28513bdc0b3446dab1138591ed67",
"9b212c09370eda291d4086760452d0b319cc09c080de8216ae53c577ec9ce7d4",
"b82fb0b7985825571e5ce53fe4ada7952843f0074351ae2725867c787384bfd0",
"dc465bb943b841b8220726cc281da2b5651... | 1.614667 |
chembl:1571321 | O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1 | c3755ec8b1cee70428b1a102dce374252a32d11fd3977331c6ab601995f52e55 | [
"CC1CCc2c(sc3ncnc(NCC(=O)O)c23)C1",
"COc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1OC",
"CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1",
"Cc1c(C(=O)O)sc2ncnc(Nc3cccc(C(=O)O)c3)c12",
"CCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C",
"O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12",
"Cc1nc(N2CCCC(C(=O)O)C2)c2cc(-c3ccccc3)sc2n1"
] | [
"b5d48e4c838b29cd4d340847de732627beb0dfc8ea504d888ff3e039fdfee902",
"6377831cbcc842ad0d7728214e4bc74ba35d28513bdc0b3446dab1138591ed67",
"9b212c09370eda291d4086760452d0b319cc09c080de8216ae53c577ec9ce7d4",
"b82fb0b7985825571e5ce53fe4ada7952843f0074351ae2725867c787384bfd0",
"dc465bb943b841b8220726cc281da2b5651... | 1.594333 |
chembl:1571321 | O=C(O)c1cccc(Nc2ncnc3sc(-c4ccccc4)cc23)c1 | c3755ec8b1cee70428b1a102dce374252a32d11fd3977331c6ab601995f52e55 | [
"O=C(O)C(CO)Nc1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc2c(NCC(=O)O)ncnc2s1",
"Cc1sc2ncnc(NCCC(=O)O)c2c1C",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)O)sc2n1",
"Cc1nc(N2CCC(C(=O)O)CC2)c2cc(-c3ccccc3)sc2n1",
"Cc1nc(N2CCCC2C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)ncnc2s1"
] | [
"80bc61e27b2bd3cf11004105ab71f43641e26eadbc6a6040987db974186ffe0b",
"3cb626501e02b085f9162a36051e27c5ecf7afd18ddfda17c1fc4d355d6d37ac",
"0e40e17e007cd854407e78c1402bfcdcf3a7872ce12aec4a2d55d47b8b6df719",
"ff53fccc7e28403fd7e6c9e1e918cad641951e164a2d630b91e2716ba06aefec",
"4555e284959bf9f166474b582f832ca2b0d... | 1.594333 |
chembl:1571321 | Cc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccccc1 | b0575ce6a2b0365c60f861a6e719c4e9b0de61565fb211ad8ef126732c22763a | [
"O=C(O)C(CO)Nc1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc2c(NCC(=O)O)ncnc2s1",
"Cc1sc2ncnc(NCCC(=O)O)c2c1C",
"Cc1nc(N2CCCCC2)c2c(C)c(C(=O)O)sc2n1",
"Cc1nc(N2CCC(C(=O)O)CC2)c2cc(-c3ccccc3)sc2n1",
"Cc1nc(N2CCCC2C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1cc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)ncnc2s1"
] | [
"80bc61e27b2bd3cf11004105ab71f43641e26eadbc6a6040987db974186ffe0b",
"3cb626501e02b085f9162a36051e27c5ecf7afd18ddfda17c1fc4d355d6d37ac",
"0e40e17e007cd854407e78c1402bfcdcf3a7872ce12aec4a2d55d47b8b6df719",
"ff53fccc7e28403fd7e6c9e1e918cad641951e164a2d630b91e2716ba06aefec",
"4555e284959bf9f166474b582f832ca2b0d... | 1.592 |
chembl:1571321 | Cc1sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1-c1ccccc1 | b0575ce6a2b0365c60f861a6e719c4e9b0de61565fb211ad8ef126732c22763a | [
"O=C(O)CCNc1ncnc2scc(-c3ccc(F)cc3)c12",
"Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1sc2ncnc(NCC(=O)O)c2c1C",
"NC(=O)CC(Nc1ncnc2sc(-c3ccccc3)cc12)C(=O)O",
"Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)sc2n1",
"Cc1ccc(-c2csc3ncnc(NCC(=O)O)c23)cc1C",
"Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)cc1C"
] | [
"9798d691fd94036e6331d10f89df2b8302cd6de91573b9f34998a219c7d24889",
"76cd470d75c8274690375e83895e0f0640019be1019e8ff3309350dfcf775866",
"f91ad71bc5eed04e03abc58af7a2a84be8ece164ea407271a48cc92d3504d2e0",
"8ca0cdffdfdc62b92fdab72501314d45bfb6f7a349cc9e9ab5eac1500536fa3b",
"69369fa84c148d8c2d1f475865f7e7533ae... | 1.592 |
chembl:1571321 | Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1 | 6dc7250f48067e82fb9ee0e6d273b67390b017edbbcf2a72a26343711948beaf | [
"O=C(O)CCNc1ncnc2scc(-c3ccc(F)cc3)c12",
"Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1",
"Cc1sc2ncnc(NCC(=O)O)c2c1C",
"NC(=O)CC(Nc1ncnc2sc(-c3ccccc3)cc12)C(=O)O",
"Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)sc2n1",
"Cc1ccc(-c2csc3ncnc(NCC(=O)O)c23)cc1C",
"Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)cc1C"
] | [
"9798d691fd94036e6331d10f89df2b8302cd6de91573b9f34998a219c7d24889",
"76cd470d75c8274690375e83895e0f0640019be1019e8ff3309350dfcf775866",
"f91ad71bc5eed04e03abc58af7a2a84be8ece164ea407271a48cc92d3504d2e0",
"8ca0cdffdfdc62b92fdab72501314d45bfb6f7a349cc9e9ab5eac1500536fa3b",
"69369fa84c148d8c2d1f475865f7e7533ae... | 1.581333 |
chembl:1571321 | Cc1ccc(-c2csc3ncnc(Nc4ccc(C(=O)O)cc4)c23)cc1 | 6dc7250f48067e82fb9ee0e6d273b67390b017edbbcf2a72a26343711948beaf | [
"O=C(O)C1CCCN1c1ncnc2sc(-c3ccccc3)cc12",
"O=C(O)CNc1ncnc2sc3c(c12)CCCC3",
"CCc1cc2c(NCC(=O)O)ncnc2s1",
"CC1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1",
"Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1",
"CC1CCc2c(sc3ncnc(NCC(=O)O)c23)C1",
"COc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1OC"
] | [
"df7e42600d223c34f8ee855c725ea230a3746952649f7f4d95ed9b8a82d70070",
"ac6d9c8fc266103097afec5741af88775efef72066a79f9b9a61ac126201539b",
"0fbde95af2a970bd7d6eb06cd64dadafe62b99e5efdf772d395be2843c6db686",
"7e2ffa313903a601ba89068153a1a645beb261cc6cbcc2567d55a45373cf20b1",
"56b8ed375766609aee1303126bb16b4b3cc... | 1.581333 |
chembl:1571321 | O=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 | e48cf6e99e3913e008686c43e562b900b7d5b532e6e1a434daa5fe63a9ce21b8 | [
"O=C(O)C1CCCN1c1ncnc2sc(-c3ccccc3)cc12",
"O=C(O)CNc1ncnc2sc3c(c12)CCCC3",
"CCc1cc2c(NCC(=O)O)ncnc2s1",
"CC1CCc2c(sc3ncnc(NCCC(=O)O)c23)C1",
"Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1",
"CC1CCc2c(sc3ncnc(NCC(=O)O)c23)C1",
"COc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1OC"
] | [
"df7e42600d223c34f8ee855c725ea230a3746952649f7f4d95ed9b8a82d70070",
"ac6d9c8fc266103097afec5741af88775efef72066a79f9b9a61ac126201539b",
"0fbde95af2a970bd7d6eb06cd64dadafe62b99e5efdf772d395be2843c6db686",
"7e2ffa313903a601ba89068153a1a645beb261cc6cbcc2567d55a45373cf20b1",
"56b8ed375766609aee1303126bb16b4b3cc... | 1.577667 |
chembl:1571321 | O=C(O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 | e48cf6e99e3913e008686c43e562b900b7d5b532e6e1a434daa5fe63a9ce21b8 | [
"CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1",
"Cc1c(C(=O)O)sc2ncnc(Nc3cccc(C(=O)O)c3)c12",
"CCOC(=O)c1sc2ncnc(NCC(=O)O)c2c1C",
"O=C(O)CCNc1ncnc2scc(-c3ccccc3)c12",
"Cc1nc(N2CCCC(C(=O)O)C2)c2cc(-c3ccccc3)sc2n1",
"O=C(O)C(CO)Nc1ncnc2sc(-c3ccccc3)cc12",
"Cc1cc2c(NCC(=O)O)ncnc2s1"
] | [
"9b212c09370eda291d4086760452d0b319cc09c080de8216ae53c577ec9ce7d4",
"b82fb0b7985825571e5ce53fe4ada7952843f0074351ae2725867c787384bfd0",
"dc465bb943b841b8220726cc281da2b5651deb4971bf42db55111fc9bb3fb4b8",
"61258dad24de059c4aaaae44d300a7c10c70145cbce394ca6871764f656daafb",
"86da813c385f5430b3c2f8395b33b5dcc6c... | 1.577667 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O | 03615def94529693f31ba1e805c9c6e9dedc1e534bc6b4f82085dbbb32868bbf | [
"CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O",
"O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
"OC[C@H]1O[C@@H](n2cnc3c(OCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCc4cn(COCc5ccccc5)nn4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C... | [
"fdf48bb09534e96cc3f46e3e90b4bfda2c2c3cb481323d1a25ee4fe658a50b6f",
"7cea4e138492138b88e2728284e31c737b650d47cc0513f4d849da91702381ec",
"332ed836e9090cc07a4319ccf4d838034ef5d4c9e2c979a1d77a49561273de00",
"d018f24a557160aade736d140e8eebf9192e0edfe2d50d50962a59d5f4deb332",
"7931381ca3a5cfe1c52518ed1d2713acd49... | 1.56 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O | 03615def94529693f31ba1e805c9c6e9dedc1e534bc6b4f82085dbbb32868bbf | [
"OC[C@H]1O[C@@H](n2cnc3c(NCCCOc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)C[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCOc4ccccc4)ncnc32)C[C@@H]1O",
"C[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[... | [
"035fd464ac04a2452c4745a5423e05a7d247974d3f37cf0e5a5efbb65b5257a7",
"eaff12e559540d7fa78235f7fff87b62589833f6321dae3eb4dd5bb9b2ce518e",
"f2580373e61b36501b921233f2cddbcf3d1ac513c028904d6380dd736451ad19",
"80e0cc110040a8877ba475c2bf8c86889ff2485175abc42bebba3902d6e22c65",
"e6d17af23d635e08bfa456a82a918ef07f7... | 1.56 |
chembl:1572158 | c1ccc(CNc2ncnc3[nH]cnc23)cc1 | 826021fc46ed3559f999a282525204e10fe20e11deaf355a827b64c5d3141e38 | [
"OC[C@H]1O[C@@H](n2cnc3c(NCCCOc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)C[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCOc4ccccc4)ncnc32)C[C@@H]1O",
"C[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[... | [
"035fd464ac04a2452c4745a5423e05a7d247974d3f37cf0e5a5efbb65b5257a7",
"eaff12e559540d7fa78235f7fff87b62589833f6321dae3eb4dd5bb9b2ce518e",
"f2580373e61b36501b921233f2cddbcf3d1ac513c028904d6380dd736451ad19",
"80e0cc110040a8877ba475c2bf8c86889ff2485175abc42bebba3902d6e22c65",
"e6d17af23d635e08bfa456a82a918ef07f7... | 1.554333 |
chembl:1572158 | c1ccc(CNc2ncnc3[nH]cnc23)cc1 | 826021fc46ed3559f999a282525204e10fe20e11deaf355a827b64c5d3141e38 | [
"CC(C)=CCNc1ncnc2[nH]cnc12",
"O=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1",
"Cn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1",
"CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O",
"O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
"OC[C@H]1O[C@@H](n2cnc3c(OCCCc4ccccc4)ncnc32)[C@H... | [
"cbb40227618f9dbadea46cc93f65929a08026f631b051af80fa877a12bdf46c4",
"3737f1fa81d9161d7613d6d068ef63c48f0974952d16543ede09bf9fa9c514d4",
"b7762100d1d1e1ead1b6bbb3af1f298d093121332998132f10b98e904a11cf77",
"fdf48bb09534e96cc3f46e3e90b4bfda2c2c3cb481323d1a25ee4fe658a50b6f",
"7cea4e138492138b88e2728284e31c737b6... | 1.554333 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NCC#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O | b4aa2cd4d482cbf1db50b70a358ae2a36f3f645fdd99becb1aabd8a11ed287b6 | [
"CC(C)=CCNc1ncnc2[nH]cnc12",
"O=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1",
"Cn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1",
"CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O",
"O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
"OC[C@H]1O[C@@H](n2cnc3c(OCCCc4ccccc4)ncnc32)[C@H... | [
"cbb40227618f9dbadea46cc93f65929a08026f631b051af80fa877a12bdf46c4",
"3737f1fa81d9161d7613d6d068ef63c48f0974952d16543ede09bf9fa9c514d4",
"b7762100d1d1e1ead1b6bbb3af1f298d093121332998132f10b98e904a11cf77",
"fdf48bb09534e96cc3f46e3e90b4bfda2c2c3cb481323d1a25ee4fe658a50b6f",
"7cea4e138492138b88e2728284e31c737b6... | 1.549667 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NCC#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O | b4aa2cd4d482cbf1db50b70a358ae2a36f3f645fdd99becb1aabd8a11ed287b6 | [
"OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O",
"OCCn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCOc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)C[C@@H]1O",
... | [
"7931381ca3a5cfe1c52518ed1d2713acd4915d43989f72dc47e32556c520da57",
"f351f0c04d153d372ce530f884236e43ec36dee40215fd461aeb424b308f9cf5",
"19af688b6a7c609c49f891d44754d36938a1559c977df04c77da9a0fd27c9dad",
"035fd464ac04a2452c4745a5423e05a7d247974d3f37cf0e5a5efbb65b5257a7",
"eaff12e559540d7fa78235f7fff87b62589... | 1.549667 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O | 338358e127396bf79accfa42ab63831333b16b71b55dcb3eb4a3e1322b1bd761 | [
"OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C[C@@H]1O",
"OCCn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCOc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)C[C@@H]1O",
... | [
"7931381ca3a5cfe1c52518ed1d2713acd4915d43989f72dc47e32556c520da57",
"f351f0c04d153d372ce530f884236e43ec36dee40215fd461aeb424b308f9cf5",
"19af688b6a7c609c49f891d44754d36938a1559c977df04c77da9a0fd27c9dad",
"035fd464ac04a2452c4745a5423e05a7d247974d3f37cf0e5a5efbb65b5257a7",
"eaff12e559540d7fa78235f7fff87b62589... | 1.547667 |
chembl:1572158 | OC[C@H]1O[C@@H](n2cnc3c(NC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O | 338358e127396bf79accfa42ab63831333b16b71b55dcb3eb4a3e1322b1bd761 | [
"OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCc4cn(Cc5ccccc5)nn4)ncnc32)[C@H](O)[C@@H]1O",
"OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)C[C@@H]1O",
"CC(C)=CCNc1ncnc2[nH]cnc12",
"O=C(Nc1ncnc2c1ncn2C(CO)OC(CO)CO)c1ccccc1",
"Cn1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H... | [
"e6d17af23d635e08bfa456a82a918ef07f759a6d6a6dca2d429518a224ad7c5f",
"87c3428939f9a0fd524cadfa612ba31c328ab5da53ee55983e42df231bb71b32",
"6a7e3e152a1b5c383ecd7ace3f5523d4e89dd85ad5135c90a784040067209a74",
"cbb40227618f9dbadea46cc93f65929a08026f631b051af80fa877a12bdf46c4",
"3737f1fa81d9161d7613d6d068ef63c48f0... | 1.547667 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)c1 | 33de7c8d442b70c82e9eeb9ba640e7f0c9674139cead655831ba95ce06380900 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3nc4ccccc4s3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)nc3)c2)c1",
"CC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"CCc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"Cc1ccccc1C(=O)Nc1cccc(COc2cncc(C(N)=O)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4ccccc4c3)c2)... | [
"2b577c3702ead0d4990e49ac60701cbe612e0581fc01bed45d2d5fa3f562b6f3",
"144f59886fd9888a2a8bb1ea7134995ba035e58a6b29274177349827ea623ff6",
"6a1d54436a3fe87d278a6ada479204638d8dd561e4028cecf0701657fbafaa51",
"f0cddb83c9e57b48382de6045e1845d16a3cd8ff688029814277f32f2906982f",
"74b5cd104590d9212be4becb88b1d07545d... | 1.629 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)c1 | 33de7c8d442b70c82e9eeb9ba640e7f0c9674139cead655831ba95ce06380900 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccco4)nc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3cccnc3)c2)c1",
"NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1",
"CC(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)... | [
"570929740ad800da5bdaac795fedb5dd97db7bb5e01fbd3642b50924d26011fa",
"6373590a88f3039928fd51b893a787a943c8be778c099cee10e33bc9b076f738",
"1dded9dbda890e134a7789f2f6a931b38dad169cabd58bbe43bd9a2d04787cdb",
"e3e53d5dac13f4163f54d3701789e9ca32c732913968459e9ccdedf7568de088",
"f95f485517579e3814ce4b8b46f19849ccf... | 1.629 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cnnc4)cc3)c2)c1 | 592630a0cbce61eac0e39ed4f424f47dd2406bcbc328cfa6769b38b2d601afa8 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccco4)nc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3cccnc3)c2)c1",
"NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1",
"CC(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)... | [
"570929740ad800da5bdaac795fedb5dd97db7bb5e01fbd3642b50924d26011fa",
"6373590a88f3039928fd51b893a787a943c8be778c099cee10e33bc9b076f738",
"1dded9dbda890e134a7789f2f6a931b38dad169cabd58bbe43bd9a2d04787cdb",
"e3e53d5dac13f4163f54d3701789e9ca32c732913968459e9ccdedf7568de088",
"f95f485517579e3814ce4b8b46f19849ccf... | 1.622667 |
chembl:1577525 | NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cnnc4)cc3)c2)c1 | 592630a0cbce61eac0e39ed4f424f47dd2406bcbc328cfa6769b38b2d601afa8 | [
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnn3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1",
"CN(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"CC(C)(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1",
"NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccn3)c2)c1"... | [
"a18e367a0f9a83e142b8107ec567c4c509f267a9d8d3e05cddf9aa375d41e752",
"19c9ac7b0846d504a6b1aeafab899955dc1795fc7f1ee53bc7c5e1e49359608a",
"4d3e64316b7c49dd4838e6f43424658307929abe190648939913f5f15cae1435",
"8bb06b5d8a27d45c9e240ed79956fe76b8bea08cd6709230fea2fb9609968f9a",
"ff6dd5c576c2d19ccb98c7479aebb99e321... | 1.622667 |
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