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:1535880 | CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O | 3313b57c5e0728e1b281bb2185a5df920c7fec4762afa3efad0c832d81778aa4 | [
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1"... | [
"bee5a5b6f470b2832ac26dde96af053260dd24fcf9cdc0dc47462f9c845a8955",
"4489a950c6e219dcb85e2eb52a489157faf18de8cb423191a40cd2c130439a79",
"d3d599322876a5496035aaea005202098c912f239801a8e6185301be820378f3",
"bcc49f01ba08faab2ed28c520f94a41a1b30a3f973aea75a81453ed26ae2358f",
"b29e8c6b12595ffefe492ce920c37a2b071... | 1.619667 |
chembl:1535880 | CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O | 3313b57c5e0728e1b281bb2185a5df920c7fec4762afa3efad0c832d81778aa4 | [
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2... | [
"52bd50101096ced90daf88027ed8b3bd6e977779ca90184706bde10f86052c9d",
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aabba4645adb42656c1133bad72d9064",
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb2... | 1.619667 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2csnn2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | a42fab66e220422c544d745c2073afe2561e6ffd4d122bb837c1a0ffb4b1aaba | [
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2... | [
"52bd50101096ced90daf88027ed8b3bd6e977779ca90184706bde10f86052c9d",
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aabba4645adb42656c1133bad72d9064",
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb2... | 1.618333 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2csnn2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | a42fab66e220422c544d745c2073afe2561e6ffd4d122bb837c1a0ffb4b1aaba | [
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2c... | [
"a87dfb15727b454f62f7ddae4e0b72aaed65daebc5fc14bd77a97e5ac3eb24d5",
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e1a7e4dae5630ae5e84e7b953fafac",
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818... | 1.618333 |
chembl:1535880 | CCC(NC(=O)C(CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O | c55887df5e24ecd4b3f7a9570cc8515ed1a0bc39c10721651d89d740ce273aa9 | [
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2c... | [
"a87dfb15727b454f62f7ddae4e0b72aaed65daebc5fc14bd77a97e5ac3eb24d5",
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e1a7e4dae5630ae5e84e7b953fafac",
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818... | 1.617333 |
chembl:1535880 | CCC(NC(=O)C(CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O | c55887df5e24ecd4b3f7a9570cc8515ed1a0bc39c10721651d89d740ce273aa9 | [
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"... | [
"bbe86819b4782b65addae5dadbf43b5f494f5a173183e04fa5a194eef2d19599",
"9e86b3c9e6fb719381f711fa5d0d66627b69b70f10114d402ca39b5795e8f927",
"8e02dc429188463eab3a3b0bb962c1b1154af5e18c4724d63e45699bcca1bfb1",
"041ef2e3319ba7d8bdb6e193380d3b56232a3d53ccf6cd42b5477b0295ceb199",
"1f2942aa3605e75e4549db2911db37af0b1... | 1.617333 |
chembl:1535880 | NCCCCC(NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | 2df0718be41703d61e3a8828f37b0f12352f975bc1e3dc7036f8586f7391eb5e | [
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"... | [
"bbe86819b4782b65addae5dadbf43b5f494f5a173183e04fa5a194eef2d19599",
"9e86b3c9e6fb719381f711fa5d0d66627b69b70f10114d402ca39b5795e8f927",
"8e02dc429188463eab3a3b0bb962c1b1154af5e18c4724d63e45699bcca1bfb1",
"041ef2e3319ba7d8bdb6e193380d3b56232a3d53ccf6cd42b5477b0295ceb199",
"1f2942aa3605e75e4549db2911db37af0b1... | 1.617333 |
chembl:1535880 | NCCCCC(NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | 2df0718be41703d61e3a8828f37b0f12352f975bc1e3dc7036f8586f7391eb5e | [
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)n1",
"COc1cccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)c1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)c... | [
"91fbfa4706d364c53543a9f792ccc1eff4dbbb4670a93d15d2debb0dcb8f5337",
"fcd68a33580eb0c2c8b587f9f910b06ed2dcbe5e4f9a3327f526a42ca23b486c",
"bee5a5b6f470b2832ac26dde96af053260dd24fcf9cdc0dc47462f9c845a8955",
"4489a950c6e219dcb85e2eb52a489157faf18de8cb423191a40cd2c130439a79",
"d3d599322876a5496035aaea005202098c9... | 1.617333 |
chembl:1535880 | NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 7e57a905434377d7e7a1a4dacf42489d8dffab7b69e9ce44a2d3e1f028581912 | [
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)n1",
"COc1cccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)c1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)c... | [
"91fbfa4706d364c53543a9f792ccc1eff4dbbb4670a93d15d2debb0dcb8f5337",
"fcd68a33580eb0c2c8b587f9f910b06ed2dcbe5e4f9a3327f526a42ca23b486c",
"bee5a5b6f470b2832ac26dde96af053260dd24fcf9cdc0dc47462f9c845a8955",
"4489a950c6e219dcb85e2eb52a489157faf18de8cb423191a40cd2c130439a79",
"d3d599322876a5496035aaea005202098c9... | 1.615667 |
chembl:1535880 | NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 7e57a905434377d7e7a1a4dacf42489d8dffab7b69e9ce44a2d3e1f028581912 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=... | [
"4b35f85afc8249fd1c52ab99e610ff54ceafb313f14241a5c18f0bc46a160670",
"2044dfc27bb11124e3d7f521b4af09125ad8a7c33a2d5f17cfb10a5f8e7e0a66",
"52bd50101096ced90daf88027ed8b3bd6e977779ca90184706bde10f86052c9d",
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aab... | 1.615667 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2ccsc2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | a0c2aa4cc1c87c3edcbdfd2eebe7ce5417dbe5202f0d64375e69b405869871f8 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=... | [
"4b35f85afc8249fd1c52ab99e610ff54ceafb313f14241a5c18f0bc46a160670",
"2044dfc27bb11124e3d7f521b4af09125ad8a7c33a2d5f17cfb10a5f8e7e0a66",
"52bd50101096ced90daf88027ed8b3bd6e977779ca90184706bde10f86052c9d",
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aab... | 1.615667 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2ccsc2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | a0c2aa4cc1c87c3edcbdfd2eebe7ce5417dbe5202f0d64375e69b405869871f8 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1",
"NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)O)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(... | [
"87ed094d488a20f2383776ebd5d37e91c56a15e82eb4049b3624aa7781387058",
"b6818b4a2358ee61cf3a991e8ab23af1e1f48ee6df127290f22c25e43b753edb",
"a87dfb15727b454f62f7ddae4e0b72aaed65daebc5fc14bd77a97e5ac3eb24d5",
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e... | 1.615667 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | ad63d859cf22ca01d7e7f3960d78fa0e3f52dffb782f91f92f898259048f4cc2 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1",
"NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)O)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(... | [
"87ed094d488a20f2383776ebd5d37e91c56a15e82eb4049b3624aa7781387058",
"b6818b4a2358ee61cf3a991e8ab23af1e1f48ee6df127290f22c25e43b753edb",
"a87dfb15727b454f62f7ddae4e0b72aaed65daebc5fc14bd77a97e5ac3eb24d5",
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e... | 1.614 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | ad63d859cf22ca01d7e7f3960d78fa0e3f52dffb782f91f92f898259048f4cc2 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(... | [
"708f6975c5851c3737516c167cece18410e46b39c7552c3f9708c821e9e124f3",
"3682b1fda21a3bdc32736c399eec21c3e6ff548b7a1e7eefcad64b552615d671",
"bbe86819b4782b65addae5dadbf43b5f494f5a173183e04fa5a194eef2d19599",
"9e86b3c9e6fb719381f711fa5d0d66627b69b70f10114d402ca39b5795e8f927",
"8e02dc429188463eab3a3b0bb962c1b1154... | 1.614 |
chembl:1535880 | CCC(NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)NC(CC(=O)O)C(N)=O | 87f72bd507b1369a414f042cc69b1e4fafc367968bd2f02e8b60745ba260468f | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(... | [
"708f6975c5851c3737516c167cece18410e46b39c7552c3f9708c821e9e124f3",
"3682b1fda21a3bdc32736c399eec21c3e6ff548b7a1e7eefcad64b552615d671",
"bbe86819b4782b65addae5dadbf43b5f494f5a173183e04fa5a194eef2d19599",
"9e86b3c9e6fb719381f711fa5d0d66627b69b70f10114d402ca39b5795e8f927",
"8e02dc429188463eab3a3b0bb962c1b1154... | 1.612 |
chembl:1535880 | CCC(NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(=O)NC(CC(=O)O)C(N)=O | 87f72bd507b1369a414f042cc69b1e4fafc367968bd2f02e8b60745ba260468f | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)n1",
"COc1cccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)c1",
"CC(C)CC(NC(=O)C(CCC(=O... | [
"0caa06589078e605e4dceadb0baa1dc69079f8a1e749e742072e737910e4b081",
"18c5a11ac2cd6f95a0c7e0cdb5dd2e27661ac1e087a74bf5d1e51ec2c73c2767",
"91fbfa4706d364c53543a9f792ccc1eff4dbbb4670a93d15d2debb0dcb8f5337",
"fcd68a33580eb0c2c8b587f9f910b06ed2dcbe5e4f9a3327f526a42ca23b486c",
"bee5a5b6f470b2832ac26dde96af053260d... | 1.612 |
chembl:1535880 | CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O | ac21dc40feca5b2df4ca4d69acc43b26b98b66bda23d70b2266aaee78ffc585d | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)n1",
"COc1cccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc2)c1",
"CC(C)CC(NC(=O)C(CCC(=O... | [
"0caa06589078e605e4dceadb0baa1dc69079f8a1e749e742072e737910e4b081",
"18c5a11ac2cd6f95a0c7e0cdb5dd2e27661ac1e087a74bf5d1e51ec2c73c2767",
"91fbfa4706d364c53543a9f792ccc1eff4dbbb4670a93d15d2debb0dcb8f5337",
"fcd68a33580eb0c2c8b587f9f910b06ed2dcbe5e4f9a3327f526a42ca23b486c",
"bee5a5b6f470b2832ac26dde96af053260d... | 1.611333 |
chembl:1535880 | CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1)C(N)=O | ac21dc40feca5b2df4ca4d69acc43b26b98b66bda23d70b2266aaee78ffc585d | [
"O=C(O)CCC(NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1... | [
"bcc49f01ba08faab2ed28c520f94a41a1b30a3f973aea75a81453ed26ae2358f",
"b29e8c6b12595ffefe492ce920c37a2b0711309bdd6702a2c9497c1586883541",
"4b35f85afc8249fd1c52ab99e610ff54ceafb313f14241a5c18f0bc46a160670",
"2044dfc27bb11124e3d7f521b4af09125ad8a7c33a2d5f17cfb10a5f8e7e0a66",
"52bd50101096ced90daf88027ed8b3bd6e9... | 1.611333 |
chembl:1535880 | NC(=O)C(CCCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | 1b2b8f9d357a255a56865cd63c67c5e72e4fa848e608955295a3729f7ea034fd | [
"O=C(O)CCC(NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)CCC(NC(=O)C(CCC(N)=O)NC(=O)CCc1... | [
"bcc49f01ba08faab2ed28c520f94a41a1b30a3f973aea75a81453ed26ae2358f",
"b29e8c6b12595ffefe492ce920c37a2b0711309bdd6702a2c9497c1586883541",
"4b35f85afc8249fd1c52ab99e610ff54ceafb313f14241a5c18f0bc46a160670",
"2044dfc27bb11124e3d7f521b4af09125ad8a7c33a2d5f17cfb10a5f8e7e0a66",
"52bd50101096ced90daf88027ed8b3bd6e9... | 1.608 |
chembl:1535880 | NC(=O)C(CCCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 | 1b2b8f9d357a255a56865cd63c67c5e72e4fa848e608955295a3729f7ea034fd | [
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1",
"NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)O)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc... | [
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb26c1f00bdd17d76af89fc318a593a4",
"87ed094d488a20f2383776ebd5d37e91c56a15e82eb4049b3624aa7781387058",
"b6818b4a2358ee61cf3a991e8ab23af1e1f48ee6df127290f22c25e43b753edb",
"a87dfb15727b454f62f7ddae4e0b72aaed6... | 1.608 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 9ee267d1023ac41bd810bacfe4f5d3437ec28c2f506c8912943efc2f52c41cc0 | [
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(COc2ccccc2)cc1",
"NC(=O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)NC(CCC(=O)O)C(N)=O",
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc... | [
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb26c1f00bdd17d76af89fc318a593a4",
"87ed094d488a20f2383776ebd5d37e91c56a15e82eb4049b3624aa7781387058",
"b6818b4a2358ee61cf3a991e8ab23af1e1f48ee6df127290f22c25e43b753edb",
"a87dfb15727b454f62f7ddae4e0b72aaed6... | 1.608 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1 | 9ee267d1023ac41bd810bacfe4f5d3437ec28c2f506c8912943efc2f52c41cc0 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(... | [
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818ba18fba0c4c87c4cabfda19a98165",
"708f6975c5851c3737516c167cece18410e46b39c7552c3f9708c821e9e124f3",
"3682b1fda21a3bdc32736c399eec21c3e6ff548b7a1e7eefcad64b552615d671",
"bbe86819b4782b65addae5dadbf43b5f494... | 1.608 |
chembl:1535880 | NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 99d621772a4e395f3da7e0b34ea7e70257835f74ee36048a3be777f929b2bf44 | [
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(... | [
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818ba18fba0c4c87c4cabfda19a98165",
"708f6975c5851c3737516c167cece18410e46b39c7552c3f9708c821e9e124f3",
"3682b1fda21a3bdc32736c399eec21c3e6ff548b7a1e7eefcad64b552615d671",
"bbe86819b4782b65addae5dadbf43b5f494... | 1.607 |
chembl:1535880 | NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | 99d621772a4e395f3da7e0b34ea7e70257835f74ee36048a3be777f929b2bf44 | [
"O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O... | [
"041ef2e3319ba7d8bdb6e193380d3b56232a3d53ccf6cd42b5477b0295ceb199",
"1f2942aa3605e75e4549db2911db37af0b10fa509d70e6ee8364a3b266a88658",
"0caa06589078e605e4dceadb0baa1dc69079f8a1e749e742072e737910e4b081",
"18c5a11ac2cd6f95a0c7e0cdb5dd2e27661ac1e087a74bf5d1e51ec2c73c2767",
"91fbfa4706d364c53543a9f792ccc1eff4d... | 1.607 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 | 5365005ce25bf8252c39a9079ce3e3fab42a8b7425fe1e4e3d266e44c17f7893 | [
"O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCCOC=O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1",
"Cn1ccc(-c2ccc(CCC(=O)NC(CCC(=O)O)C(=O... | [
"041ef2e3319ba7d8bdb6e193380d3b56232a3d53ccf6cd42b5477b0295ceb199",
"1f2942aa3605e75e4549db2911db37af0b10fa509d70e6ee8364a3b266a88658",
"0caa06589078e605e4dceadb0baa1dc69079f8a1e749e742072e737910e4b081",
"18c5a11ac2cd6f95a0c7e0cdb5dd2e27661ac1e087a74bf5d1e51ec2c73c2767",
"91fbfa4706d364c53543a9f792ccc1eff4d... | 1.605333 |
chembl:1535880 | NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 | 5365005ce25bf8252c39a9079ce3e3fab42a8b7425fe1e4e3d266e44c17f7893 | [
"NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O... | [
"4489a950c6e219dcb85e2eb52a489157faf18de8cb423191a40cd2c130439a79",
"d3d599322876a5496035aaea005202098c912f239801a8e6185301be820378f3",
"bcc49f01ba08faab2ed28c520f94a41a1b30a3f973aea75a81453ed26ae2358f",
"b29e8c6b12595ffefe492ce920c37a2b0711309bdd6702a2c9497c1586883541",
"4b35f85afc8249fd1c52ab99e610ff54cea... | 1.605333 |
chembl:1535880 | NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 | 131c593276044157dce1af8fbfe06f1c86f67c32f784fed254e72b9716b52300 | [
"NC(=O)C(CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O... | [
"4489a950c6e219dcb85e2eb52a489157faf18de8cb423191a40cd2c130439a79",
"d3d599322876a5496035aaea005202098c912f239801a8e6185301be820378f3",
"bcc49f01ba08faab2ed28c520f94a41a1b30a3f973aea75a81453ed26ae2358f",
"b29e8c6b12595ffefe492ce920c37a2b0711309bdd6702a2c9497c1586883541",
"4b35f85afc8249fd1c52ab99e610ff54cea... | 1.604 |
chembl:1535880 | NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 | 131c593276044157dce1af8fbfe06f1c86f67c32f784fed254e72b9716b52300 | [
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1... | [
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aabba4645adb42656c1133bad72d9064",
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb26c1f00bdd17d76af89fc318a593a4",
"87ed094d488a20f2383776ebd5d37e91c56... | 1.604 |
chembl:1535880 | O=C(O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Nc1cccc(CC(=O)O)c1 | 5695da0bb46c34a95732a56dc7a5042855fda7c8a3afaa730a665809cf39d18d | [
"NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O",
"NC(=O)CCC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1... | [
"00b1fa2644a82bf584a49695ab80d610aa014951504d03cd6a52fad7382a3068",
"a800b18c87affeacbfc2436e455d8c93aabba4645adb42656c1133bad72d9064",
"5e05d238936509355581f4555e224f4f75ae7d6e59a647a72a0094413bd95b3a",
"08b95b5a66463ca766c57a11a7b58ddafb26c1f00bdd17d76af89fc318a593a4",
"87ed094d488a20f2383776ebd5d37e91c56... | 1.603333 |
chembl:1535880 | O=C(O)CCC(NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Nc1cccc(CC(=O)O)c1 | 5695da0bb46c34a95732a56dc7a5042855fda7c8a3afaa730a665809cf39d18d | [
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc... | [
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e1a7e4dae5630ae5e84e7b953fafac",
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818ba18fba0c4c87c4cabfda19a98165",
"708f6975c5851c3737516c167cece18410e... | 1.603333 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | e9c9a67ab55ea4fda436f695637c9859cc67d5fd5b39eb6b728931be1d92bf1e | [
"NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1",
"Cc1ccsc1-c1ccc(CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1",
"CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc... | [
"870f55b4efcbabfaf0b307e7874f821ae3fd4932fd354b04d70a0791bc350960",
"7aa4632e4f49bdef9575516d51277756b2e1a7e4dae5630ae5e84e7b953fafac",
"f1422aff9bb1a2d110fd99a194c255b20977837e468e5863661df208d143a0e4",
"1956cb03c59e20c02fd72def377c3303818ba18fba0c4c87c4cabfda19a98165",
"708f6975c5851c3737516c167cece18410e... | 1.602 |
chembl:1535880 | CCC(NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(CCC(=O)O)C(N)=O | e9c9a67ab55ea4fda436f695637c9859cc67d5fd5b39eb6b728931be1d92bf1e | [
"NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"CC(NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1)C(N)=O",
"O=C(O)CCC(NC(=O)CCc1ccc(-c2cccs2)cc1)C(=O)N1CCCC(CC(=O)O)C1",
"NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1",
"NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs... | [
"9e86b3c9e6fb719381f711fa5d0d66627b69b70f10114d402ca39b5795e8f927",
"8e02dc429188463eab3a3b0bb962c1b1154af5e18c4724d63e45699bcca1bfb1",
"041ef2e3319ba7d8bdb6e193380d3b56232a3d53ccf6cd42b5477b0295ceb199",
"1f2942aa3605e75e4549db2911db37af0b10fa509d70e6ee8364a3b266a88658",
"0caa06589078e605e4dceadb0baa1dc6907... | 1.602 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Cl)cc2Cl)[C@@H]2C=C[C@H]1C21CC1 | 3aa86c72a0c00d336e3fd218083e457b046da747617656fa0447e2a197f23c53 | [
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"... | [
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec91... | 1.689 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Cl)cc2Cl)[C@@H]2C=C[C@H]1C21CC1 | 3aa86c72a0c00d336e3fd218083e457b046da747617656fa0447e2a197f23c53 | [
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C... | [
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826... | 1.689 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 1b7a95cc523b6283e596aa23fd0a2b72dc52c41753f8ff321ff87f155a7cbbd4 | [
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C... | [
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826... | 1.681 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 1b7a95cc523b6283e596aa23fd0a2b72dc52c41753f8ff321ff87f155a7cbbd4 | [
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C... | [
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f38... | 1.681 |
chembl:1537418 | Cc1nc(CCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@H]2C32CC2)[nH]c1C | 1c1e9a440692e71a62296c5c876a5b7892b0c373718a116ae91b5c46c32d6bcb | [
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C... | [
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f38... | 1.679333 |
chembl:1537418 | Cc1nc(CCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@H]2C32CC2)[nH]c1C | 1c1e9a440692e71a62296c5c876a5b7892b0c373718a116ae91b5c46c32d6bcb | [
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(... | [
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa... | 1.679333 |
chembl:1537418 | CN1CCCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | fa57bff8b89411e77b6ffb819fd5f500abde1458585ea31dbef69901d6248a14 | [
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(... | [
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa... | 1.672333 |
chembl:1537418 | CN1CCCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | fa57bff8b89411e77b6ffb819fd5f500abde1458585ea31dbef69901d6248a14 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21C... | [
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae1... | 1.672333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1 | 4cb1a4b4494ecb001dacd4654370143251ce4c1d9e752527a6f4dc4cf09201f9 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21C... | [
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae1... | 1.671333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C21CC1 | 4cb1a4b4494ecb001dacd4654370143251ce4c1d9e752527a6f4dc4cf09201f9 | [
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",... | [
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92... | 1.671333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | 97944b085d0ab01208e99d09ed8a8ac4af1f7aa7dd3432f30ddf93172df4ef01 | [
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",... | [
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92... | 1.669 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | 97944b085d0ab01208e99d09ed8a8ac4af1f7aa7dd3432f30ddf93172df4ef01 | [
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1... | [
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f10... | 1.669 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1 | 4fa33a502155332dc7937262de7933ebc0f6c775ec83ad6b570696574bbfb5cf | [
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1... | [
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f10... | 1.669 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1 | 4fa33a502155332dc7937262de7933ebc0f6c775ec83ad6b570696574bbfb5cf | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@... | [
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4... | 1.669 |
chembl:1537418 | CCN1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | e053d2923771c8bde1969f683be06b3ed17d5a57a891a780aca5cca8e5c2bd92 | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@... | [
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4... | 1.669 |
chembl:1537418 | CCN1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | e053d2923771c8bde1969f683be06b3ed17d5a57a891a780aca5cca8e5c2bd92 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC... | [
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a78239... | 1.669 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | 6465adfdfe57116f6f3a7e331acb957be14bf1007e8efcb0d6303d04a92acf02 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC... | [
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a78239... | 1.668333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | 6465adfdfe57116f6f3a7e331acb957be14bf1007e8efcb0d6303d04a92acf02 | [
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21... | [
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c... | 1.668333 |
chembl:1537418 | CN1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | 0f48a42c5501b49ec1b94c1e944e03aa03e480765b4cf8e2603883d52bd68065 | [
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21... | [
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c... | 1.668333 |
chembl:1537418 | CN1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | 0f48a42c5501b49ec1b94c1e944e03aa03e480765b4cf8e2603883d52bd68065 | [
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
... | [
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c67... | 1.668333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1 | 52bbec67e790da910dd1f8183d81fc61bd8d45a3041fa61f8aee9529ee552599 | [
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
... | [
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c67... | 1.666667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2CC[C@H]1C21CC1 | 52bbec67e790da910dd1f8183d81fc61bd8d45a3041fa61f8aee9529ee552599 | [
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@... | [
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c... | 1.666667 |
chembl:1537418 | CC(C)CCN1CCC(NC(=O)C2C(C(=O)NCCc3ccc(Cl)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | a05cf1fef425a7e23c39f2d19d9bbe0eac067763fa109eb6778f893dc203dcff | [
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@... | [
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c... | 1.665 |
chembl:1537418 | CC(C)CCN1CCC(NC(=O)C2C(C(=O)NCCc3ccc(Cl)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | a05cf1fef425a7e23c39f2d19d9bbe0eac067763fa109eb6778f893dc203dcff | [
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21C... | [
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082... | 1.665 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1 | e9a19d40e6391cf5f30bbb36292872ec5ce100535abd523500d5e59ef01ccf8b | [
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21C... | [
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082... | 1.661 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1 | e9a19d40e6391cf5f30bbb36292872ec5ce100535abd523500d5e59ef01ccf8b | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C... | [
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7... | 1.661 |
chembl:1537418 | Cc1ccc(CCNC(=O)C2C(C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c(C)c1 | 1f64bdc2ab0016c7f2d5174dc36937f8ecb2bc62d980d1599418f195285324e3 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C... | [
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7... | 1.660667 |
chembl:1537418 | Cc1ccc(CCNC(=O)C2C(C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)c(C)c1 | 1f64bdc2ab0016c7f2d5174dc36937f8ecb2bc62d980d1599418f195285324e3 | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1... | [
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f0157... | 1.660667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)c(F)c2F)[C@@H]2C=C[C@H]1C21CC1 | b14c28e8ec56eeb06fb47370430b3fdef88dcf6e81dd2558435894aab2a7b68e | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1",
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1... | [
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9d67a60ceb9969ef42ebceebd4a5e6",
"294709225f23112d7bc92df3388673f0157... | 1.660667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)c(F)c2F)[C@@H]2C=C[C@H]1C21CC1 | b14c28e8ec56eeb06fb47370430b3fdef88dcf6e81dd2558435894aab2a7b68e | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",... | [
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93... | 1.660667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(Cl)c2)[C@@H]2C=C[C@H]1C21CC1 | 0602bdbdd4dfbb02376a315dafea11a2eef6815049dc1d7a9e8ca06245329ff7 | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",... | [
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57e4f4dd7c07899e753f346fee4c73a",
"e446c7692277bd60d7933734939d601cb93... | 1.66 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(Cl)c2)[C@@H]2C=C[C@H]1C21CC1 | 0602bdbdd4dfbb02376a315dafea11a2eef6815049dc1d7a9e8ca06245329ff7 | [
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",... | [
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce4... | 1.66 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc3c(c2)OCO3)[C@@H]2C=C[C@H]1C21CC1 | d621ec6942498735cdf9d5816e6b393ec8fd21ada1bc4ed920af0f286c07d4ee | [
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",... | [
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8f19c64720a0817b6d0c4d910ee588",
"bf78ca76437c6d281dfe2bc4b806ec47ce4... | 1.659667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc3c(c2)OCO3)[C@@H]2C=C[C@H]1C21CC1 | d621ec6942498735cdf9d5816e6b393ec8fd21ada1bc4ed920af0f286c07d4ee | [
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C2... | [
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b3... | 1.659667 |
chembl:1537418 | Cc1ccc(CCNC(=O)C2C(C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1 | e44ac6ce0fe1a13e643f258d243b6f7fd5020239fe698a46cd23a17f25aad4ac | [
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C2... | [
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e4c99d7505c9af1424ce7268b256f0",
"7c1554a4ac0f1a0ad11ba4d5671c0c918b3... | 1.659 |
chembl:1537418 | Cc1ccc(CCNC(=O)C2C(C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1 | e44ac6ce0fe1a13e643f258d243b6f7fd5020239fe698a46cd23a17f25aad4ac | [
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2... | [
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c... | 1.659 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 4e6db8c9a27274b6e103af2680b47edb040e1bdbcfd4ded12d9de9c08bd35954 | [
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2... | [
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854f69cd8fb7e3fd54d4ce27b430b7fc",
"6a6bbdf4b8954d7d71dc319a1b74cedd97c... | 1.658333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 4e6db8c9a27274b6e103af2680b47edb040e1bdbcfd4ded12d9de9c08bd35954 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@... | [
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9... | 1.658333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | c7b6e20a4748acbc42fe3d7cfec1333b659fec3430bb3237db200981bc1b23ca | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@... | [
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8695e86c427d45a6c4b3302e518769",
"53c461b0b415e7a6c9d0665576524e2c9b9... | 1.657667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | c7b6e20a4748acbc42fe3d7cfec1333b659fec3430bb3237db200981bc1b23ca | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"C... | [
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57... | 1.657667 |
chembl:1537418 | O=C(NCCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 8a7a14c91a8b41432b9f3470c259720c328fd7d43fee17c8fbfdff0e14f66c60 | [
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"N#CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"C... | [
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b157611933c4b48fecf482abaeb3c766",
"0d56963e8bca680ba782d907fedd68f5c57... | 1.654667 |
chembl:1537418 | O=C(NCCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 8a7a14c91a8b41432b9f3470c259720c328fd7d43fee17c8fbfdff0e14f66c60 | [
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C... | [
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8... | 1.654667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 | 8c48f0d8e674ccce3f87c288fc4dd6653c590d7676f8776bfd3f33d4e8bb46dd | [
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N[C... | [
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582f7432508925697968be9a42960be8",
"0cc7fb82af60735d236d1ca7a95a13172e8... | 1.653667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 | 8c48f0d8e674ccce3f87c288fc4dd6653c590d7676f8776bfd3f33d4e8bb46dd | [
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
... | [
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e... | 1.653667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | b621cdfbdd178c21ad661a6df45a6f97a1b1439817d65ed9db1fcfbf4bd7f13a | [
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(NC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O",
... | [
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfba1232d1339903eb43e04911bf621a",
"d30565e8d5737c6056311979757cab8c00e... | 1.653 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | b621cdfbdd178c21ad661a6df45a6f97a1b1439817d65ed9db1fcfbf4bd7f13a | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C... | [
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854... | 1.653 |
chembl:1537418 | O=C(NCCCc1nc2ccccc2[nH]1)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | c2653d7c4c8e51d5a855339baa02c7bef3d839b5c3c7cc806c28e3036ae03838 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCC(=O)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C... | [
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf6dd98c222077353ec6dc037a1410d",
"9f973d39eab334195aa0649689083e82854... | 1.652667 |
chembl:1537418 | O=C(NCCCc1nc2ccccc2[nH]1)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | c2653d7c4c8e51d5a855339baa02c7bef3d839b5c3c7cc806c28e3036ae03838 | [
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[... | [
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8... | 1.652667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(F)cc2)[C@@H]2C=C[C@H]1C21CC1 | 14a9c01a36631deb96fd64cbabc0ecbdfbd78899c2a16978edca23863212127c | [
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@H]3C=C[C@@H]2C32CC2)cc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Cl)nc2)[C@@H]2C=C[... | [
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f75d5df2d8c78869639fd65ca34e99",
"f3753710d374fa0a9eaa694edfabd3eedb8... | 1.651 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCCc2ccc(F)cc2)[C@@H]2C=C[C@H]1C21CC1 | 14a9c01a36631deb96fd64cbabc0ecbdfbd78899c2a16978edca23863212127c | [
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",... | [
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b15... | 1.651 |
chembl:1537418 | O=C(NCCCCN1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 3c4cd0d85bfa238b1a0b986e9e6cc2b8e706d52211174fcc7dfc6af6ec5b158a | [
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",... | [
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e9143203118cb97e698158b621c3a8444a6a",
"26f77fefe83ffc3a5b62d61210304fb4b15... | 1.649667 |
chembl:1537418 | O=C(NCCCCN1CCCCC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 | 3c4cd0d85bfa238b1a0b986e9e6cc2b8e706d52211174fcc7dfc6af6ec5b158a | [
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N... | [
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582... | 1.649667 |
chembl:1537418 | Cc1nc(CCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)[nH]c1C | f75195b1c7e1fe380726114aa5b21254dd6c1c5bd0a6e7345518655dc891f3c2 | [
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCCO)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(N... | [
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf6782d186369908bc09ec7869bc4d991f",
"404179b5114f65baba3a188d620ba01a582... | 1.649667 |
chembl:1537418 | Cc1nc(CCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3CC[C@H]2C32CC2)[nH]c1C | f75195b1c7e1fe380726114aa5b21254dd6c1c5bd0a6e7345518655dc891f3c2 | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C2... | [
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfb... | 1.649667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | c65655b45c690cadf6984b833a8b930202f2867e7693f57a031f6a4664d69aaa | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C2... | [
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537dfa2d70eaf60b589957d88674a8937",
"5300187f7947e3916481b6213a0bff80cfb... | 1.649 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2cc(F)c(Br)c(F)c2)[C@@H]2C=C[C@H]1C21CC1 | c65655b45c690cadf6984b833a8b930202f2867e7693f57a031f6a4664d69aaa | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]... | [
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf... | 1.649 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1 | 7d4bf4539e38e5cd6ab2531f231825964c29b723d64baa91cabcebff79d82222 | [
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]... | [
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c24ca4337ac6f9f5f0c45a583c5b9ff",
"b0257608e616a65ba925cc217dca1e4a4bf... | 1.648667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Br)nc2)[C@@H]2CC[C@H]1C21CC1 | 7d4bf4539e38e5cd6ab2531f231825964c29b723d64baa91cabcebff79d82222 | [
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@... | [
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f... | 1.648667 |
chembl:1537418 | CC(=O)N1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | 262b0b4aba98dd99d8096af9e78f3a42d357eeabea89dbedca9834636dc3545a | [
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)n1",
"COc1ccc(NC(=O)C2C(C(=O)NCCC(=O)O)[C@... | [
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e45270d1e76ac11633769d14dc5497",
"9b0b081998f4f79b5c63f093794b681031f... | 1.648667 |
chembl:1537418 | CC(=O)N1CCN(CCCCNC(=O)C2C(C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1 | 262b0b4aba98dd99d8096af9e78f3a42d357eeabea89dbedca9834636dc3545a | [
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
... | [
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e914320... | 1.648667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1 | f0c0f074ad2b598bea011d27ff6343f19365756dfa4b1c78c62e3e5f03e2cf5e | [
"CCCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(CO)NCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"O=C(NCCF)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
... | [
"294709225f23112d7bc92df3388673f015702cad45865f0bec32996931b78be6",
"82790ccd0ef8669595b5666228d27937a0c144957559f96eb8c9c4079905409b",
"c2fbb0653fe39a06531125dda44504d0ae19e1f6cb60b19165531be46bf5e816",
"7c61d82c3db1af14329994590a7176a59da1a27b379f4512fa8e2fd839c02d23",
"6dbc2570af17670176f18105b700e914320... | 1.648 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1 | f0c0f074ad2b598bea011d27ff6343f19365756dfa4b1c78c62e3e5f03e2cf5e | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1"... | [
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf678... | 1.648 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 | c9d3ed2c7a7f02e56730720a786ce0a7c6db4502b7b50a8bc726877b47489f5e | [
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"O=C(NCCO)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"CC(C)(CO)NC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CCCCNC(=O)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC1CCC(O)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1"... | [
"e446c7692277bd60d7933734939d601cb93dd1afc2a8cdb17f33ddd5bbfcdacf",
"5ab5082482a8336439c7c75a0832fb94c675198a351d477126e92f826964749c",
"515d659ced17edf2d70e943aea2592a8c92d4e80b539cd90ccc7ac9a689dba3a",
"26c885c3273322757dee73e1f6eaceaec911a8f85e425c11e6e536388b4b3777",
"8376afbbc1558022c0d6164df83f74cf678... | 1.648 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)NCc2cc(F)c(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1 | c9d3ed2c7a7f02e56730720a786ce0a7c6db4502b7b50a8bc726877b47489f5e | [
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2... | [
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537d... | 1.648 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2CC[C@H]1C21CC1 | a1c71b74460f711614359ee7fcffd4f416860630af48ad064f4c13961b0afa0c | [
"O=C(N[C@H]1CC[C@H](CO)CC1)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1",
"COCCNC(=O)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"NCC1CCN(C(=O)C2C(C(=O)Nc3ncc(Br)s3)[C@@H]3C=C[C@H]2C32CC2)CC1",
"O=C(NCCF)C1C(C(=O)Nc2ncc(Br)s2)[C@@H]2... | [
"bf78ca76437c6d281dfe2bc4b806ec47ce47ab03c6f49d9c338165d57b94b3c8",
"e6810efa5b21f2b25d5b8df8149b767f50c1d1370b4a2b9226909d66f23b6923",
"0853b44e0cf266bb6973cbf5f2ab15b4f101d1c4ad9fc2271f49923e48048358",
"3bf70d7c57e3a78531e81bcf8b36c5eb826a973de1dca8cdaf3fcb2f115a2923",
"b06a7a7da5c6dc0eda043d432e2b3a9537d... | 1.647667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2cnc(Br)c(F)c2)[C@@H]2CC[C@H]1C21CC1 | a1c71b74460f711614359ee7fcffd4f416860630af48ad064f4c13961b0afa0c | [
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H... | [
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c2... | 1.647667 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc3ncoc3c2)[C@@H]2C=C[C@H]1C21CC1 | 8da30468596b5f1507497dd501ee3b600eabcf34cc9fdb73f8d0c82492fbb855 | [
"O=C(CC1CC1)NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"Cc1ccc(NC(=O)C2C(C(=O)NCCC(N)=O)[C@H]3C=C[C@@H]2C32CC2)nc1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2ccc(Br)cn2)[C@@H]2C=C[C@H... | [
"7c1554a4ac0f1a0ad11ba4d5671c0c918b302f080110d2ad209f2145f5e17ce7",
"c83e09c14c10771ad62a095e955b0f4f082c45e016845fd4fa8d55addc9d342f",
"112cbb8024213580a78ef8eaba54be799b4226a78b8c954a370da567966ec253",
"a31ea1f515bdb4068bd4585bd8d80d38f380a8a2c19625faca99a9a5d4912b1f",
"9dbd01b9da3aefb51fc697b4b3c682a05c2... | 1.647333 |
chembl:1537418 | O=C(NCCCCN1CCCC1)C1C(C(=O)Nc2ccc3ncoc3c2)[C@@H]2C=C[C@H]1C21CC1 | 8da30468596b5f1507497dd501ee3b600eabcf34cc9fdb73f8d0c82492fbb855 | [
"O=C(NCC1CCC(O)CC1)C1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1",
"O=C(NC[C@H]1C(C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)c1cnoc1-c1ccccc1",
"CC(=O)c1coc(CNC(=O)C2C(C(=O)NCC(C)C)[C@H]3C=C[C@@H]2C32CC2)n1",
"NC(=O)CCNC(=O)C1C(C(=O)NCc2cnc(Br)s2)[C@@H]2C=C[C@H]1C21CC1",
"CC(=O)c1csc(CNC(=O)C2C(C(=O)NCCC(N)=... | [
"6a6bbdf4b8954d7d71dc319a1b74cedd97c3b34cfec8400ec53d4376aee571c9",
"bbabed0ab84996f76981d78c99a4b3cc1f7580513898215e1bacca5822f43334",
"69cd377f22fce8d0cc6f45e7b9226a782394a3cb870ec99016ef5c5dbc7d245a",
"2777792bea159fb0ad363bbba900572cafa1b674bc3f5714c3f39920aed60952",
"b15ae7184f52e53f1a8a6403832a773a58e... | 1.647333 |
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