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:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)no1 | d5c15cbabc98e6df4ceab0ee9b84f7a8d8769f106d5ca2ae3b0bb6b97c9cf44d | [
"Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1",
"CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC",
"Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1",
"Cc1cc(NS(=O)(=O)c2c... | [
"b3a652fb261e1ab8766cecde074124e2312d4ea54cb55cd7f11512733712eaa4",
"68d9fef5abb2307113b4c9945614123544f97691cfe637d28c7e9f7f5baef7a6",
"e22fee11a439cf93cf82669b3f49a716a8c834536362fc5a7245bb92fc09a5a0",
"511b60471558077dda1275f12987c8faeddf6d18621dc6813a90e0e829f213ee",
"762ff5648fe3dc4b82e342ad33187375934... | 1.609667 |
chembl:1288119 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)no1 | d5c15cbabc98e6df4ceab0ee9b84f7a8d8769f106d5ca2ae3b0bb6b97c9cf44d | [
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1",
"COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C",
"Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1",
"Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1",
"O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1",
"Cc1cc(NS(=O)(=O)c2ccc(NC(... | [
"fada080947cc0016c2b33b0679156be50f87ffaa2ce22f646e808850025d571f",
"e9265ac55436ebd1dfa0e63e3b6a6ae3346bf927c751b07e2f25cc82556b133a",
"f9afefad0779c12f4d0adfa044a6a4b1798e4a9e807072033bd81e7b044819e7",
"679f19f16a208e7bbac80b7430249946e915ff80e90b55e83f899a787253f6ad",
"08fb374b96408026d7f128c15a95dc26e61... | 1.609667 |
chembl:1288277 | Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 0efa3e3cf6cd58b809e8bc9757d443ee7772efb6b2224d2f7b0e76e623f62891 | [
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCCc1ccc2c(c1)OCO2",
"COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC",
"COc1ccc(CNC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1",
"Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1C",
"COc1ccc(CNC(=O)NS(=O)(... | [
"c80f2e04907d47d0257fd5c684d3d1ce27b1f79742026c7e3648a1ccae633b62",
"494ccc1cd49b01c25535ef8b62a55d94babb0e72a812e7b366d7dec6daace25d",
"ff14199b4d1b00185270b739df3f88efe1ce053c2ce9d4e64be02cd45961a166",
"d0d3e000f485b86fe3d00df5a55b5c11e117419b50d5fd86172e79f717549f95",
"e471baacb463b44e3e5f09c37d208cd86c3... | 1.621667 |
chembl:1288277 | Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 0efa3e3cf6cd58b809e8bc9757d443ee7772efb6b2224d2f7b0e76e623f62891 | [
"Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(Cl)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2",
"O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1",
"COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=... | [
"4d7dbc9ea76d2c1f97fb1bf6bc32d4cfa9f3f8367c02b06a251bc66a3df3ce0a",
"a367a0565c9c3712b72f44c62ed01e42d6b7ef32036ac0a829c80f7b09376b27",
"d0943942adcb5ea513026cd2847eb83e8b2855cc689f03ad3d2f2bbe1cca895c",
"387906435acc6e8e46a3bc3a18b98a516b9124cda865b43e7299abe5192feb20",
"a19682a08f9564442764d7fbf90f18ad52a... | 1.621667 |
chembl:1288277 | COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC | fe65069fc1060c7644352b2dcfa0366058560d0342956b78b45906f127269920 | [
"Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(Cl)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCCc1ccc2c(c1)OCO2",
"O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(F)c1",
"COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=... | [
"4d7dbc9ea76d2c1f97fb1bf6bc32d4cfa9f3f8367c02b06a251bc66a3df3ce0a",
"a367a0565c9c3712b72f44c62ed01e42d6b7ef32036ac0a829c80f7b09376b27",
"d0943942adcb5ea513026cd2847eb83e8b2855cc689f03ad3d2f2bbe1cca895c",
"387906435acc6e8e46a3bc3a18b98a516b9124cda865b43e7299abe5192feb20",
"a19682a08f9564442764d7fbf90f18ad52a... | 1.617667 |
chembl:1288277 | COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC | fe65069fc1060c7644352b2dcfa0366058560d0342956b78b45906f127269920 | [
"O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2",
"COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1Cl",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)cc1",
"O=C(NCCc1ccc2c(c1)OCO2)NS(... | [
"58d40572de874a7094c9728be2435986917dbff424202975554e00586177c8ec",
"77637b6a5ebee604fd7de2bced8dd703e12c863a006410c54f75b3a8a775c790",
"22cc28799d4750c9b920a4744c83810457fab2d51b9a5fea79aab03c31daf2e9",
"aff4a3229b0e8534d2c5b0ed18395880541732ae2ca1c308d4d4f044931ffe5e",
"ff33058870853a4ddc8bc708bc38309d125... | 1.617667 |
chembl:1288277 | Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 42ebf7aaca6804f39d0e8202003a335c3f873a53337bda393d413fbc8548df39 | [
"O=C(CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2",
"COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccccc1Cl",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc(O)cc1",
"O=C(NCCc1ccc2c(c1)OCO2)NS(... | [
"58d40572de874a7094c9728be2435986917dbff424202975554e00586177c8ec",
"77637b6a5ebee604fd7de2bced8dd703e12c863a006410c54f75b3a8a775c790",
"22cc28799d4750c9b920a4744c83810457fab2d51b9a5fea79aab03c31daf2e9",
"aff4a3229b0e8534d2c5b0ed18395880541732ae2ca1c308d4d4f044931ffe5e",
"ff33058870853a4ddc8bc708bc38309d125... | 1.617333 |
chembl:1288277 | Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 42ebf7aaca6804f39d0e8202003a335c3f873a53337bda393d413fbc8548df39 | [
"COc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC",
"N#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(Cl)c1",
"Cc1ccc(C)c(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c... | [
"fe01fd7d264407570d969f9e1c6b742dedc6842e7db4dde6a9602232fa8ecb29",
"4bf78ef059fad555673b96280e91f612050e928e6d79cb907a860d480ef1e7bc",
"57b5bffffbbf7a989261186b0ab1849ec7e7529285dceb1e8d01f4079be1116f",
"87be0e1750ba21da2d110f96fdcb1f56e43ca33e75ce4d7c8403a820ac13b710",
"966d1b954d45bebc54dbd74781244796190... | 1.617333 |
chembl:1288277 | COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 388a7b8e5db3d6d9a47bd5eab640354cc719f7c41e7e7e98d4131111adb619d5 | [
"COc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC",
"N#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1cccc(Cl)c1",
"Cc1ccc(C)c(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1",
"COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c... | [
"fe01fd7d264407570d969f9e1c6b742dedc6842e7db4dde6a9602232fa8ecb29",
"4bf78ef059fad555673b96280e91f612050e928e6d79cb907a860d480ef1e7bc",
"57b5bffffbbf7a989261186b0ab1849ec7e7529285dceb1e8d01f4079be1116f",
"87be0e1750ba21da2d110f96fdcb1f56e43ca33e75ce4d7c8403a820ac13b710",
"966d1b954d45bebc54dbd74781244796190... | 1.613 |
chembl:1288277 | COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 | 388a7b8e5db3d6d9a47bd5eab640354cc719f7c41e7e7e98d4131111adb619d5 | [
"Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1",
"Cc1ccccc1CNC(=O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(Nc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1",
"O=C(CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)NCc1ccc2c(c1)OCO2",
"N#Cc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1",
"O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)... | [
"5583e4b37a87f2c17a58077a001d25d5846b8169a57256125c84bb5f3de4458f",
"795ff9cebd82b8c53a5f12c526d67b1b26a0e65b326a65bb1be80b6e7abad5f9",
"7d5c82684cc071db430f662f6f8a76df3b3452969761616a75725bee82a9efb7",
"b15b97a13318a74e8c28af034009cdd4d8a22fc7adcd9484cf7eea187487ff44",
"1be15aae06b215d4464724b526118344d33... | 1.613 |
chembl:1288773 | Cn1cc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)nn1 | 7d48c7012298880bc61140242ce7a3e4ed23c2ba8137ba90f921857dda8e2f96 | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4C(F)(F)F)C3C2)c1",
"Cn1cnc(S(... | [
"d17a6f3a2ce105dae23f165b5fe4c2ead9ca3b15f6161a52a9977dc1034ce7bc",
"6487ba034e67125dc54becdd0a58817e4470fee19086b9acdc35216c2557c54e",
"7b3ee9738ce79128e8197ad381e3e81cc51f5270ad7ff57b83e45f4de2d7a829",
"64dd3c082634b909a21f05fb0bc0cf10d8d5f0d0e226daf143db62026a7e8d1f",
"8d08223b5934bd681e54ba18bc563e76ecb... | 1.669 |
chembl:1288773 | Cn1cc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)nn1 | 7d48c7012298880bc61140242ce7a3e4ed23c2ba8137ba90f921857dda8e2f96 | [
"CCCS(=O)(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4Cl)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(... | [
"e29365cc0686dfda80cc0543144946d1a8edf2d84c570654fd34a6165e137229",
"0edfbdc887636fda6316ff85b19c9e622b20551cd5a18c0e4868a551bd281c09",
"7a5ef8f33c4daff75e63665cb4f7ad7b10bf5385381dfe56665e252cbba80be9",
"0a754b03d9c8c2eec326eacf83252733e4bac218795dcef559325b4a26092fab",
"6bde48023c9c8e9823c875e427113f2a5ee... | 1.669 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)c1 | 29ecaea8e3e18b6191f42ba93efec09d77db6cb78141e7be33a6f9fdc25eeff9 | [
"CCCS(=O)(=O)N1CCC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4Cl)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(... | [
"e29365cc0686dfda80cc0543144946d1a8edf2d84c570654fd34a6165e137229",
"0edfbdc887636fda6316ff85b19c9e622b20551cd5a18c0e4868a551bd281c09",
"7a5ef8f33c4daff75e63665cb4f7ad7b10bf5385381dfe56665e252cbba80be9",
"0a754b03d9c8c2eec326eacf83252733e4bac218795dcef559325b4a26092fab",
"6bde48023c9c8e9823c875e427113f2a5ee... | 1.661667 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)cc4Cl)C3C2)c1 | 29ecaea8e3e18b6191f42ba93efec09d77db6cb78141e7be33a6f9fdc25eeff9 | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)c(F)c4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4F)C3C2)c1",
"CCCS(=O)(=O)N1CC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)C1",
"CCCCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1",
"O=C(NC1CCC2CN(S(=O)(=O)c3c... | [
"79532e78e52e677a755d87f23cd4cb6cc6f6d97d3024acbd74a067872c8b4896",
"e4dab6dd5aeed61a1c9ef6f044dec6434fc0ba680886ba5588f291a959051371",
"2f93be92783b77d12dbcf6c0b023d46843c9aec55bd5f480ffec2d2e223ca0a4",
"ff9cfc4756909afe2c4b01f988dfe0cbd966bff659f6832622bed0f945aefa12",
"688eeebcfd3ad2d2a5ff890b56d50666b1d... | 1.661667 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC([C@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 | 9228421f136cee03cdb579e49f59673066e2dc7ac5ab27b6273992ece1e94e8c | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)c(F)c4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4F)C3C2)c1",
"CCCS(=O)(=O)N1CC(C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)C1",
"CCCCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1",
"O=C(NC1CCC2CN(S(=O)(=O)c3c... | [
"79532e78e52e677a755d87f23cd4cb6cc6f6d97d3024acbd74a067872c8b4896",
"e4dab6dd5aeed61a1c9ef6f044dec6434fc0ba680886ba5588f291a959051371",
"2f93be92783b77d12dbcf6c0b023d46843c9aec55bd5f480ffec2d2e223ca0a4",
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"688eeebcfd3ad2d2a5ff890b56d50666b1d... | 1.655333 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC([C@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 | 9228421f136cee03cdb579e49f59673066e2dc7ac5ab27b6273992ece1e94e8c | [
"O=C(NC1CCC2CN(S(=O)(=O)c3ccccc3)CC21)c1ccc(Cl)cc1Cl",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4cccc(F)c4)C3C2)c1",
"CCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1",
"Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)cc4Cl)[C@@H]3C2)c1",
"O=C(NC1CCC2CN(S(=O)(=O)c3ccccn3)CC21)c1ccc(Cl)cc1Cl",
"Cn1cnc(S(=O)(=O)N2CC3... | [
"63332409d0d22e6b91488877c5d509251ecbc71abfa7466cbdb68cd06679fabf",
"e4c9ee745a55f5fecffff767a77b2a894e2faf5e54debf6bc6f18ebab64985de",
"2955defed05fd5ae8b8df08540266e07a60b474749d3e3118277789597c89e77",
"79e93b56a0aec40ccf21234c40058ae30349d73d4b7922f956ce3d920e864983",
"a0297aef8af0022c921da1517256fbab8f9... | 1.655333 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)cc4Cl)[C@H]3C2)c1 | d825c3345757c226cd515a6a5eb1765fa4a0044482bc29dfb410813fd719fe61 | [
"O=C(NC1CCC2CN(S(=O)(=O)c3ccccc3)CC21)c1ccc(Cl)cc1Cl",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4cccc(F)c4)C3C2)c1",
"CCS(=O)(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1",
"Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)cc4Cl)[C@@H]3C2)c1",
"O=C(NC1CCC2CN(S(=O)(=O)c3ccccn3)CC21)c1ccc(Cl)cc1Cl",
"Cn1cnc(S(=O)(=O)N2CC3... | [
"63332409d0d22e6b91488877c5d509251ecbc71abfa7466cbdb68cd06679fabf",
"e4c9ee745a55f5fecffff767a77b2a894e2faf5e54debf6bc6f18ebab64985de",
"2955defed05fd5ae8b8df08540266e07a60b474749d3e3118277789597c89e77",
"79e93b56a0aec40ccf21234c40058ae30349d73d4b7922f956ce3d920e864983",
"a0297aef8af0022c921da1517256fbab8f9... | 1.620333 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)cc4Cl)[C@H]3C2)c1 | d825c3345757c226cd515a6a5eb1765fa4a0044482bc29dfb410813fd719fe61 | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4C(F)(F)F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4c(F)cccc4F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)C4CCCCC4)C3C2)c1",
"CCCS(=O)(=O)N1CCC(C... | [
"7b3ee9738ce79128e8197ad381e3e81cc51f5270ad7ff57b83e45f4de2d7a829",
"64dd3c082634b909a21f05fb0bc0cf10d8d5f0d0e226daf143db62026a7e8d1f",
"8d08223b5934bd681e54ba18bc563e76ecbc1d752d66cc552c72c6f71be0068b",
"d67110e75c0b1db5b34ef37e1f851025c31c1adb85f10cac136ed5df7492eb8f",
"397e96ed282a9f78d620c3719b53699d63d... | 1.620333 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 | 39241ecd50d535a64a82e439a244c9bea8920b2fc9680a2597f3423b0554b172 | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4C(F)(F)F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4c(F)cccc4F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)C4CCCCC4)C3C2)c1",
"CCCS(=O)(=O)N1CCC(C... | [
"7b3ee9738ce79128e8197ad381e3e81cc51f5270ad7ff57b83e45f4de2d7a829",
"64dd3c082634b909a21f05fb0bc0cf10d8d5f0d0e226daf143db62026a7e8d1f",
"8d08223b5934bd681e54ba18bc563e76ecbc1d752d66cc552c72c6f71be0068b",
"d67110e75c0b1db5b34ef37e1f851025c31c1adb85f10cac136ed5df7492eb8f",
"397e96ed282a9f78d620c3719b53699d63d... | 1.61 |
chembl:1288773 | Cn1cnc(S(=O)(=O)N2CC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)C2)c1 | 39241ecd50d535a64a82e439a244c9bea8920b2fc9680a2597f3423b0554b172 | [
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccc(F)cc4F)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc3)CC2)c1",
"Cn1cnc(S(=O)(=O)N2CC3CCC(NC(=O)c4ccccc4Cl)C3C2)c1",
"Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)C2)c1",
"Cn1cnc(S(=O)(=O)N2CCC(C(NC(=O)c3ccc(Cl)cc3Cl)c3cccs3)CC2)c1",
"Cn1cnc(S(... | [
"7a5ef8f33c4daff75e63665cb4f7ad7b10bf5385381dfe56665e252cbba80be9",
"0a754b03d9c8c2eec326eacf83252733e4bac218795dcef559325b4a26092fab",
"6bde48023c9c8e9823c875e427113f2a5ee9553cdf9fa755e1c342212bb8d221",
"65727977970842b86693b7925a1885f09c5743c9d274c43bb6f23a4b7ed1482e",
"3f410d0b19875ded46cc5d4aeb8bec333fd... | 1.61 |
chembl:1294965 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12 | 6555b41f98431c38776b376715a4bcff973972145b7acab2e8769dacb4913b01 | [
"COc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"O=c1[nH]cnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H]... | [
"3d827cded4427f3f50184548ed8e534cde06410fd4a13fd8c6f66b83871ebf21",
"2515b98d29da4e6a958141af0810d038c493cc0343779f6e4ef25f674979d83e",
"905073f2c12cdea59b62fb991b7147855481a2ac17580a3152b4e7b8a6039be8",
"c1fcbf45fd009a9cff9da9a028a76ba3d63c30350037bd544e44ccf41340173f",
"5a262775d01fbb50e1eb3c1d00f6be4ab25... | 1.585 |
chembl:1294965 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12 | 6555b41f98431c38776b376715a4bcff973972145b7acab2e8769dacb4913b01 | [
"CSc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CSc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
... | [
"3152e5d0d2d6633c22f77758d65db4ebc32b64abe2034bc15ff407032e565bb4",
"d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9",
"1139fc8d3e67e3a603272b76c134610ad7899ed3bb32c973c9550ad279782d6d",
"2ac48f2f984c59efa3fe03a9f2d7842e0052d1510b92cdb436fb72b512c1a24b",
"becebd9438f5208e4d13ff71f16bc98a40a... | 1.585 |
chembl:1294965 | Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2518c3daef2cd6870854fb992f4d802386058e79da69475cec9a4b57b3a12ec1 | [
"CSc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CSc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
... | [
"3152e5d0d2d6633c22f77758d65db4ebc32b64abe2034bc15ff407032e565bb4",
"d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9",
"1139fc8d3e67e3a603272b76c134610ad7899ed3bb32c973c9550ad279782d6d",
"2ac48f2f984c59efa3fe03a9f2d7842e0052d1510b92cdb436fb72b512c1a24b",
"becebd9438f5208e4d13ff71f16bc98a40a... | 1.580333 |
chembl:1294965 | Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2518c3daef2cd6870854fb992f4d802386058e79da69475cec9a4b57b3a12ec1 | [
"Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12",
"CSc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(SC)c12",
... | [
"7ed10b6fa4abe802d27bd3542985b2b4315618d586001f6409a2155a3f04771f",
"6ece73a391ed237075f5651603af1b85996c3c9afae17ebb39b8e5f900833309",
"e6c593ad6f26bc909f0481a081714682ad70693c4657152678f6701a1d507f4e",
"1fe571c51af9fa93ec29b68e1c2a96915ed2ac8d389505041b12efa939cc1bf6",
"bf03ae36f5a4a94c013a32c876cd69c6c6d... | 1.580333 |
chembl:1294965 | Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | ef1d7c3d16b48ea4a15efe6bb21b49823c9dbc4b0bc9ef53b718961113adddf7 | [
"Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12",
"CSc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(SC)c12",
... | [
"7ed10b6fa4abe802d27bd3542985b2b4315618d586001f6409a2155a3f04771f",
"6ece73a391ed237075f5651603af1b85996c3c9afae17ebb39b8e5f900833309",
"e6c593ad6f26bc909f0481a081714682ad70693c4657152678f6701a1d507f4e",
"1fe571c51af9fa93ec29b68e1c2a96915ed2ac8d389505041b12efa939cc1bf6",
"bf03ae36f5a4a94c013a32c876cd69c6c6d... | 1.580333 |
chembl:1294965 | Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | ef1d7c3d16b48ea4a15efe6bb21b49823c9dbc4b0bc9ef53b718961113adddf7 | [
"Cc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(OC)c12",
"COc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O... | [
"4a33ca884305a43a52fc8222222c7dae69b1ea2b2aeb97a9a9dd7d57a701bfe8",
"8c83aeb5680d41b54a6c8b9cc3bf084a7a1cba6d4367c12f2ff75a81e781a37d",
"ce930afeae6c0f947a5d8b5191db55c561415be631e62ed9845892a6909a1aa7",
"7919b076e6b4c89b69d917bc8e2785182fbb82cec2f28bb9df23234af864a281",
"a331c69e0200216e390539bf3659039bc01... | 1.580333 |
chembl:1294965 | CSc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | e22d0d0f55646deda9128d1c3c615a6c170b43911276be3999f18012e55306c7 | [
"Cc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(OC)c12",
"COc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O... | [
"4a33ca884305a43a52fc8222222c7dae69b1ea2b2aeb97a9a9dd7d57a701bfe8",
"8c83aeb5680d41b54a6c8b9cc3bf084a7a1cba6d4367c12f2ff75a81e781a37d",
"ce930afeae6c0f947a5d8b5191db55c561415be631e62ed9845892a6909a1aa7",
"7919b076e6b4c89b69d917bc8e2785182fbb82cec2f28bb9df23234af864a281",
"a331c69e0200216e390539bf3659039bc01... | 1.561 |
chembl:1294965 | CSc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | e22d0d0f55646deda9128d1c3c615a6c170b43911276be3999f18012e55306c7 | [
"Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"CSc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C... | [
"405432d263b784063bac8418d990b5f325ab8aebffed13e49939e3820ed5143a",
"7852d652c2e14de689c3ab20c05c3081dce57cce11f744720703475d1be0fcb6",
"deab658b2193fe33462fda0741d0376c641764b9ea4485bb3181819302ecb4da",
"b034b411df64d302665043ea7955d00eb0da9fcb0820de4d7480260f272e6fb4",
"f5408c95ba65f2fff3184d53a138210129f... | 1.561 |
chembl:1294965 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12 | 71d93653c4ab4e731b60086efd52ab4d9faf96f57022ae02c39ff4634fcccc1b | [
"Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"CSc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C... | [
"405432d263b784063bac8418d990b5f325ab8aebffed13e49939e3820ed5143a",
"7852d652c2e14de689c3ab20c05c3081dce57cce11f744720703475d1be0fcb6",
"deab658b2193fe33462fda0741d0376c641764b9ea4485bb3181819302ecb4da",
"b034b411df64d302665043ea7955d00eb0da9fcb0820de4d7480260f272e6fb4",
"f5408c95ba65f2fff3184d53a138210129f... | 1.554667 |
chembl:1294965 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12 | 71d93653c4ab4e731b60086efd52ab4d9faf96f57022ae02c39ff4634fcccc1b | [
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12",
"Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"O=c1[nH]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2... | [
"6b27cd3f2603ed90bc7459ac5205c654f81c0e5092be0f9084c7741105bfab6c",
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"ec1e8d0d5dc7a9199f5cb99d6ff25b8f7c6... | 1.554667 |
chembl:1294965 | COc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 61614d08f15a64acfb94c7dadbf2fbbb0ef50f9ebb07a242239801eb90cecf52 | [
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12",
"Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"O=c1[nH]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2... | [
"6b27cd3f2603ed90bc7459ac5205c654f81c0e5092be0f9084c7741105bfab6c",
"f4d86c4e256f4614fbcf283814ed9ae33eaa925ee6260d05d18958be4b9dae03",
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"ec1e8d0d5dc7a9199f5cb99d6ff25b8f7c6... | 1.554 |
chembl:1294965 | COc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 61614d08f15a64acfb94c7dadbf2fbbb0ef50f9ebb07a242239801eb90cecf52 | [
"Nc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"Cc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(N)c2c(-c3ccsc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"Nc1nc(=O)c2c(-c3cc4ccccc4o3)cn([C@@H]3O[C@H](CO)[C... | [
"2411ab7a5e163af534786889d4179c4773547c0b226ab34584b50c5745960d5d",
"172dcc1aa506abf3f398fec5c90e519852190d86077badd789c291a156374c57",
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"bb6322a88fcb02889aeacc0d187d38a273969871f79ff8d1694a4286b8deb38c",
"838c3b70461457cca57a6d80faa84fafad0... | 1.554 |
chembl:1294971 | Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2518c3daef2cd6870854fb992f4d802386058e79da69475cec9a4b57b3a12ec1 | [
"COc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12",
"COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](... | [
"3d827cded4427f3f50184548ed8e534cde06410fd4a13fd8c6f66b83871ebf21",
"3b35c4449028105ab48f85cc6d22199917be7683921e4687e791e0a7da613499",
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"8c83aeb5680d41b54a6c8b9cc3bf084a7a1... | 1.585 |
chembl:1294971 | Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 2518c3daef2cd6870854fb992f4d802386058e79da69475cec9a4b57b3a12ec1 | [
"CNc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[... | [
"33d70caf41772960b1e8b4ada12fe4d0a5093aa18e8d9dde10e66ed583d47248",
"7852d652c2e14de689c3ab20c05c3081dce57cce11f744720703475d1be0fcb6",
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"c751575ef0aba6bdeb41a731474cb4605871fe89268a94a5cae86cd06310e67f",
"02ec20e34144e1118a898f8100c441d88b9... | 1.585 |
chembl:1294971 | Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | ef1d7c3d16b48ea4a15efe6bb21b49823c9dbc4b0bc9ef53b718961113adddf7 | [
"CNc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[... | [
"33d70caf41772960b1e8b4ada12fe4d0a5093aa18e8d9dde10e66ed583d47248",
"7852d652c2e14de689c3ab20c05c3081dce57cce11f744720703475d1be0fcb6",
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"c751575ef0aba6bdeb41a731474cb4605871fe89268a94a5cae86cd06310e67f",
"02ec20e34144e1118a898f8100c441d88b9... | 1.580333 |
chembl:1294971 | Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | ef1d7c3d16b48ea4a15efe6bb21b49823c9dbc4b0bc9ef53b718961113adddf7 | [
"Nc1nc(=O)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"Nc1nc(N)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CN(C)c1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)... | [
"deab658b2193fe33462fda0741d0376c641764b9ea4485bb3181819302ecb4da",
"2cce2d0466508b8a49ba9028a2c6b48a75f25200ad76ac3a1aef726a646ee66e",
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"5a262775d01fbb50e1eb3c1d00f6be4ab251ca6e6cd685498a8daae479563d0d",
"1eda9b54f4aa2f70876d4695c4db9773733... | 1.580333 |
chembl:1294971 | CN(C)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | fc27f68169d0f7fb241d16b2d2d7a895b2702f7da44df71db5f8d5c30adfea3f | [
"Nc1nc(=O)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"Nc1nc(N)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CN(C)c1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)... | [
"deab658b2193fe33462fda0741d0376c641764b9ea4485bb3181819302ecb4da",
"2cce2d0466508b8a49ba9028a2c6b48a75f25200ad76ac3a1aef726a646ee66e",
"011456b49e48139da9e65eb2cd72e3f56ed59d5a12a6ca97cf29f0ea9db28828",
"5a262775d01fbb50e1eb3c1d00f6be4ab251ca6e6cd685498a8daae479563d0d",
"1eda9b54f4aa2f70876d4695c4db9773733... | 1.575 |
chembl:1294971 | CN(C)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | fc27f68169d0f7fb241d16b2d2d7a895b2702f7da44df71db5f8d5c30adfea3f | [
"COc1nc(N)nc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(N)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C... | [
"3670becc5a373cdbce93f437b1f9fa7a57059ff14b67f04d32b0cdedc248678d",
"3152e5d0d2d6633c22f77758d65db4ebc32b64abe2034bc15ff407032e565bb4",
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"f5408c95ba65f2fff3184d53a138210129f83abfddb46797a4f62ac924e9eb9a",
"549488f1e8d0350e53bcdd1874b46edff6d... | 1.575 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(SC)c12 | bf03ae36f5a4a94c013a32c876cd69c6c6d1f7d30895a0f49bd77b4636986568 | [
"COc1nc(N)nc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
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"Nc1nc(N)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C... | [
"3670becc5a373cdbce93f437b1f9fa7a57059ff14b67f04d32b0cdedc248678d",
"3152e5d0d2d6633c22f77758d65db4ebc32b64abe2034bc15ff407032e565bb4",
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"f5408c95ba65f2fff3184d53a138210129f83abfddb46797a4f62ac924e9eb9a",
"549488f1e8d0350e53bcdd1874b46edff6d... | 1.573667 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(SC)c12 | bf03ae36f5a4a94c013a32c876cd69c6c6d1f7d30895a0f49bd77b4636986568 | [
"CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(N)c2c(-c3ccsc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"Nc1nc(=O)c2c(-c3cc4ccccc4o3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"Cc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO... | [
"29a47fb36cc9fe77269c39b68ccfdf080d639e96aa81b0915d545f81df9db615",
"bb6322a88fcb02889aeacc0d187d38a273969871f79ff8d1694a4286b8deb38c",
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"c1fcbf45fd009a9cff9da9a028a76ba3d63c30350037bd544e44ccf41340173f",
"5d43a15d43434851099fab54ebdcd96f395... | 1.573667 |
chembl:1294971 | COc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 61614d08f15a64acfb94c7dadbf2fbbb0ef50f9ebb07a242239801eb90cecf52 | [
"CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(N)c2c(-c3ccsc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"Nc1nc(=O)c2c(-c3cc4ccccc4o3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"Cc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO... | [
"29a47fb36cc9fe77269c39b68ccfdf080d639e96aa81b0915d545f81df9db615",
"bb6322a88fcb02889aeacc0d187d38a273969871f79ff8d1694a4286b8deb38c",
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"c1fcbf45fd009a9cff9da9a028a76ba3d63c30350037bd544e44ccf41340173f",
"5d43a15d43434851099fab54ebdcd96f395... | 1.568333 |
chembl:1294971 | COc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 61614d08f15a64acfb94c7dadbf2fbbb0ef50f9ebb07a242239801eb90cecf52 | [
"COc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"O=c1[nH]cnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1ncnc2... | [
"a331c69e0200216e390539bf3659039bc01a241a6502a6c9ae54700ae16e47b6",
"34a6f8e4ccbeb72c73be0eee22317095b271cf47f5c826668ff3a64780087427",
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"425e5d5aa46ddde0264c6debe6b5fa0cc800912ec79fa0ad308665a9794473bf",
"becebd9438f5208e4d13ff71f16bc98a40a... | 1.568333 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12 | 6555b41f98431c38776b376715a4bcff973972145b7acab2e8769dacb4913b01 | [
"COc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
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"CSc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1ncnc2... | [
"a331c69e0200216e390539bf3659039bc01a241a6502a6c9ae54700ae16e47b6",
"34a6f8e4ccbeb72c73be0eee22317095b271cf47f5c826668ff3a64780087427",
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"425e5d5aa46ddde0264c6debe6b5fa0cc800912ec79fa0ad308665a9794473bf",
"becebd9438f5208e4d13ff71f16bc98a40a... | 1.568333 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12 | 6555b41f98431c38776b376715a4bcff973972145b7acab2e8769dacb4913b01 | [
"Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(OC)c12",
"CSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccsc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c... | [
"405432d263b784063bac8418d990b5f325ab8aebffed13e49939e3820ed5143a",
"31da5be149bb66fbd44d8018bb912afa7bdfbe5a5764706d9711d6e6da6acdee",
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"43b5e0e6450e8c8e6c050bd78b532d384c0e4d05f0bc5a9d4c2b152ab199705f",
"08db1e5db04d20a3593e3a6feb497a66b0a... | 1.568333 |
chembl:1294971 | Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9 | [
"Cc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccco3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(OC)c12",
"CSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3ccsc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c... | [
"405432d263b784063bac8418d990b5f325ab8aebffed13e49939e3820ed5143a",
"31da5be149bb66fbd44d8018bb912afa7bdfbe5a5764706d9711d6e6da6acdee",
"a9fa996cd1de0897a2d61c7c99e5b146ad59de7ad7d579c07bb0909a4988502e",
"43b5e0e6450e8c8e6c050bd78b532d384c0e4d05f0bc5a9d4c2b152ab199705f",
"08db1e5db04d20a3593e3a6feb497a66b0a... | 1.567333 |
chembl:1294971 | Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | d9720f13145e4fe320540b3c4d2be831c959415c8cbafcb8b455b9e08b68aed9 | [
"Cc1nc(N)c2c(-c3ccccc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"O=c1[nH]cnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccccc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"CNc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@... | [
"9263831ebf6e080550ccaa4c4f22c49c3047b11ea5f65be7a2e6c7563f9c885f",
"67d8890c3800e0df315913a988d9af06c1c5d9929a938f6d2307d4b0ad3c1361",
"8d6104c7998453c17c8af7379b034d8be17e9c1b8852476db828cf211b762d9d",
"01f22d40bd9c86e313d23bf124ef686dcb898a313a52b05861498d6e8d235414",
"7b30aacdf4992421cabdca46dad6de9f0df... | 1.567333 |
chembl:1294971 | Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 7ed10b6fa4abe802d27bd3542985b2b4315618d586001f6409a2155a3f04771f | [
"Cc1nc(N)c2c(-c3ccccc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"O=c1[nH]cnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccccc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"CNc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@... | [
"9263831ebf6e080550ccaa4c4f22c49c3047b11ea5f65be7a2e6c7563f9c885f",
"67d8890c3800e0df315913a988d9af06c1c5d9929a938f6d2307d4b0ad3c1361",
"8d6104c7998453c17c8af7379b034d8be17e9c1b8852476db828cf211b762d9d",
"01f22d40bd9c86e313d23bf124ef686dcb898a313a52b05861498d6e8d235414",
"7b30aacdf4992421cabdca46dad6de9f0df... | 1.564333 |
chembl:1294971 | Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 7ed10b6fa4abe802d27bd3542985b2b4315618d586001f6409a2155a3f04771f | [
"Nc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CNc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H... | [
"2411ab7a5e163af534786889d4179c4773547c0b226ab34584b50c5745960d5d",
"7987a785026057f4485b73c0c0a2bb19ddbe49e8ba7c0874f6267f6c4e9f3472",
"77653522122f46030dda31341704628e9440b961c2ab2ddef7a5abde82dda93d",
"56b7a9deea0cb6b8fbe2a94f1f512915005f31a02408f44f89a3c171a5326d49",
"8913789c8a5f2441d86549a62136460000d... | 1.564333 |
chembl:1294971 | CSc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | e22d0d0f55646deda9128d1c3c615a6c170b43911276be3999f18012e55306c7 | [
"Nc1nc(N)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1",
"CNc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CSc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Cc1nc(N)c2c(-c3cccs3)cn([C@@H]3O[C@H](CO)[C@@H... | [
"2411ab7a5e163af534786889d4179c4773547c0b226ab34584b50c5745960d5d",
"7987a785026057f4485b73c0c0a2bb19ddbe49e8ba7c0874f6267f6c4e9f3472",
"77653522122f46030dda31341704628e9440b961c2ab2ddef7a5abde82dda93d",
"56b7a9deea0cb6b8fbe2a94f1f512915005f31a02408f44f89a3c171a5326d49",
"8913789c8a5f2441d86549a62136460000d... | 1.563 |
chembl:1294971 | CSc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | e22d0d0f55646deda9128d1c3c615a6c170b43911276be3999f18012e55306c7 | [
"COc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12",
"COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](... | [
"3d827cded4427f3f50184548ed8e534cde06410fd4a13fd8c6f66b83871ebf21",
"3b35c4449028105ab48f85cc6d22199917be7683921e4687e791e0a7da613499",
"e6c593ad6f26bc909f0481a081714682ad70693c4657152678f6701a1d507f4e",
"6b27cd3f2603ed90bc7459ac5205c654f81c0e5092be0f9084c7741105bfab6c",
"8c83aeb5680d41b54a6c8b9cc3bf084a7a1... | 1.563 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12 | 71d93653c4ab4e731b60086efd52ab4d9faf96f57022ae02c39ff4634fcccc1b | [
"COc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"Nc1nc(=O)c2c(-c3ccoc3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12",
"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(C)nc(N)c12",
"COc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@@H]1O[C@H](CO)[C@@H](... | [
"3d827cded4427f3f50184548ed8e534cde06410fd4a13fd8c6f66b83871ebf21",
"3b35c4449028105ab48f85cc6d22199917be7683921e4687e791e0a7da613499",
"e6c593ad6f26bc909f0481a081714682ad70693c4657152678f6701a1d507f4e",
"6b27cd3f2603ed90bc7459ac5205c654f81c0e5092be0f9084c7741105bfab6c",
"8c83aeb5680d41b54a6c8b9cc3bf084a7a1... | 1.562333 |
chembl:1294971 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N(C)C)c12 | 71d93653c4ab4e731b60086efd52ab4d9faf96f57022ae02c39ff4634fcccc1b | [
"CNc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CN(C)c1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1nc(N)nc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"CNc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
"COc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[... | [
"33d70caf41772960b1e8b4ada12fe4d0a5093aa18e8d9dde10e66ed583d47248",
"7852d652c2e14de689c3ab20c05c3081dce57cce11f744720703475d1be0fcb6",
"7f62b0d4b6f112d4793c25530249ca2b8357f62420b2461e9dd9c5b71f2bbf60",
"c751575ef0aba6bdeb41a731474cb4605871fe89268a94a5cae86cd06310e67f",
"02ec20e34144e1118a898f8100c441d88b9... | 1.562333 |
chembl:1295589 | COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | d12766dbf169de4cdd60997f096d3dcc97e9fe4d84524015443d34e6f3e46899 | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(F)c3)ccc1O2",
"N=C1N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccc(C#N)c3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)ccc1O2",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(=N)N3)[C... | [
"2c4364418f37ebf60d9cc7e9e2b31b6a3736a5d81e4badd8c4d091845c97489b",
"a87d5eaab21381b8b5515d961e753dbcefec2806659256adbf29067bd092ae3b",
"40da747aa6cd9533f6dea3be9e399389e0452b4a304767e8dd0eab84ce890e50",
"32f49518673b88e5dc02f088920bf05eef5f745bb47ff40251ea2810f8d257b6",
"94f563a73b034c22356606b803dffeaea40... | 1.625667 |
chembl:1295589 | COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 | d12766dbf169de4cdd60997f096d3dcc97e9fe4d84524015443d34e6f3e46899 | [
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12",
"... | [
"2a49f279fa582b2bd953fc9ba82e6a16a21b1ac18fdf1677672c84496315f9e7",
"fc73bfde226cbda0469b2a7624873b41ee115a1e874ff7cf6295ae215298cbf1",
"0bd3b6dd8530d78a7d8a023942398ece9136acb0035abb510861596e13194449",
"76605e855203fa5384b17fdadf6bc289b2d01c7aa8ad2a7afadee4feb2b8221d",
"0103c5b2aec80eb2166711a10ba1cc9b727... | 1.625667 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C | 0cfafcac5fb0e3d39d5f0ba1a7ecd3a5c9489de650409762e87a1f618e0044dc | [
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12",
"... | [
"2a49f279fa582b2bd953fc9ba82e6a16a21b1ac18fdf1677672c84496315f9e7",
"fc73bfde226cbda0469b2a7624873b41ee115a1e874ff7cf6295ae215298cbf1",
"0bd3b6dd8530d78a7d8a023942398ece9136acb0035abb510861596e13194449",
"76605e855203fa5384b17fdadf6bc289b2d01c7aa8ad2a7afadee4feb2b8221d",
"0103c5b2aec80eb2166711a10ba1cc9b727... | 1.618667 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C | 0cfafcac5fb0e3d39d5f0ba1a7ecd3a5c9489de650409762e87a1f618e0044dc | [
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(F)c3)ccc1O2",
"N=C1N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccc(C#N)c3)ccc1O2",
... | [
"e7215cd27c2160e1152859f1ddd0bed34423d3e20b17ac8259502fbd143713e3",
"f3643a2eb3c629ef0c9d673185185fece4df48dc1640cb835efcbb424deded9e",
"2c4364418f37ebf60d9cc7e9e2b31b6a3736a5d81e4badd8c4d091845c97489b",
"a87d5eaab21381b8b5515d961e753dbcefec2806659256adbf29067bd092ae3b",
"40da747aa6cd9533f6dea3be9e399389e04... | 1.618667 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12 | da16f066983483806a25acf61c1ce3cd6f8a22c7b8c3df83fbe57f96ce4498f5 | [
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(F)c3)ccc1O2",
"N=C1N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccc(C#N)c3)ccc1O2",
... | [
"e7215cd27c2160e1152859f1ddd0bed34423d3e20b17ac8259502fbd143713e3",
"f3643a2eb3c629ef0c9d673185185fece4df48dc1640cb835efcbb424deded9e",
"2c4364418f37ebf60d9cc7e9e2b31b6a3736a5d81e4badd8c4d091845c97489b",
"a87d5eaab21381b8b5515d961e753dbcefec2806659256adbf29067bd092ae3b",
"40da747aa6cd9533f6dea3be9e399389e04... | 1.615667 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12 | da16f066983483806a25acf61c1ce3cd6f8a22c7b8c3df83fbe57f96ce4498f5 | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2",
"CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H... | [
"6fb29e514d33c15a469cdca894de6a6ae16ebe35991940601066321a9e9e938b",
"a6fe96f4d170f8ab3455f0aa1be9ef3d7785942257a536a7e3edaaf14d1bba71",
"2a49f279fa582b2bd953fc9ba82e6a16a21b1ac18fdf1677672c84496315f9e7",
"fc73bfde226cbda0469b2a7624873b41ee115a1e874ff7cf6295ae215298cbf1",
"0bd3b6dd8530d78a7d8a023942398ece913... | 1.615667 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12 | 0965a318315daf4b2b7301be7498bb85f4d5a11f3392b1f7b18545a47ff5f749 | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2",
"CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H... | [
"6fb29e514d33c15a469cdca894de6a6ae16ebe35991940601066321a9e9e938b",
"a6fe96f4d170f8ab3455f0aa1be9ef3d7785942257a536a7e3edaaf14d1bba71",
"2a49f279fa582b2bd953fc9ba82e6a16a21b1ac18fdf1677672c84496315f9e7",
"fc73bfde226cbda0469b2a7624873b41ee115a1e874ff7cf6295ae215298cbf1",
"0bd3b6dd8530d78a7d8a023942398ece913... | 1.612 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12 | 0965a318315daf4b2b7301be7498bb85f4d5a11f3392b1f7b18545a47ff5f749 | [
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=N)N3)[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(F)c3)ccc1O2",
"N=C1N... | [
"f47ce90e9aebf6ce6a72ca35fbe4f4670ef7bea8ba3d7edaf04fde5fe84801cb",
"570a702e6b6f4ac49a3606af8236e0bf3d8a701055d5404547019c5f576c59bb",
"e7215cd27c2160e1152859f1ddd0bed34423d3e20b17ac8259502fbd143713e3",
"f3643a2eb3c629ef0c9d673185185fece4df48dc1640cb835efcbb424deded9e",
"2c4364418f37ebf60d9cc7e9e2b31b6a373... | 1.612 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12 | e943d87496a77f3ad95cff36dce7b36a2c93df424be8db11ea2809c0ba37898a | [
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=N)N3)[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(F)c3)ccc1O2",
"N=C1N... | [
"f47ce90e9aebf6ce6a72ca35fbe4f4670ef7bea8ba3d7edaf04fde5fe84801cb",
"570a702e6b6f4ac49a3606af8236e0bf3d8a701055d5404547019c5f576c59bb",
"e7215cd27c2160e1152859f1ddd0bed34423d3e20b17ac8259502fbd143713e3",
"f3643a2eb3c629ef0c9d673185185fece4df48dc1640cb835efcbb424deded9e",
"2c4364418f37ebf60d9cc7e9e2b31b6a373... | 1.611333 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12 | e943d87496a77f3ad95cff36dce7b36a2c93df424be8db11ea2809c0ba37898a | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)ccc1O2",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(=N)N3)[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2",
"CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCO... | [
"32f49518673b88e5dc02f088920bf05eef5f745bb47ff40251ea2810f8d257b6",
"94f563a73b034c22356606b803dffeaea40ad32e48b67c131eea9a21bfae0556",
"6fb29e514d33c15a469cdca894de6a6ae16ebe35991940601066321a9e9e938b",
"a6fe96f4d170f8ab3455f0aa1be9ef3d7785942257a536a7e3edaaf14d1bba71",
"2a49f279fa582b2bd953fc9ba82e6a16a21... | 1.611333 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12 | 1c163b2a1f4d5b2e268ea3d732a260a9cf8af917f00fa2a57e08a11db9410119 | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)ccc1O2",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(=N)N3)[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2",
"CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCO... | [
"32f49518673b88e5dc02f088920bf05eef5f745bb47ff40251ea2810f8d257b6",
"94f563a73b034c22356606b803dffeaea40ad32e48b67c131eea9a21bfae0556",
"6fb29e514d33c15a469cdca894de6a6ae16ebe35991940601066321a9e9e938b",
"a6fe96f4d170f8ab3455f0aa1be9ef3d7785942257a536a7e3edaaf14d1bba71",
"2a49f279fa582b2bd953fc9ba82e6a16a21... | 1.611 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12 | 1c163b2a1f4d5b2e268ea3d732a260a9cf8af917f00fa2a57e08a11db9410119 | [
"N=C1N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=N)N3)[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]... | [
"76605e855203fa5384b17fdadf6bc289b2d01c7aa8ad2a7afadee4feb2b8221d",
"0103c5b2aec80eb2166711a10ba1cc9b7275af16a485a6b527f35b53eea66a6b",
"f47ce90e9aebf6ce6a72ca35fbe4f4670ef7bea8ba3d7edaf04fde5fe84801cb",
"570a702e6b6f4ac49a3606af8236e0bf3d8a701055d5404547019c5f576c59bb",
"e7215cd27c2160e1152859f1ddd0bed3442... | 1.611 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12 | f8d6b77ea9c4d58b473d6c9c83043c71f352f7458ee8c6afe574c1c368a25fcb | [
"N=C1N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=N)N3)[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(=N)N1",
"C[C@]... | [
"76605e855203fa5384b17fdadf6bc289b2d01c7aa8ad2a7afadee4feb2b8221d",
"0103c5b2aec80eb2166711a10ba1cc9b7275af16a485a6b527f35b53eea66a6b",
"f47ce90e9aebf6ce6a72ca35fbe4f4670ef7bea8ba3d7edaf04fde5fe84801cb",
"570a702e6b6f4ac49a3606af8236e0bf3d8a701055d5404547019c5f576c59bb",
"e7215cd27c2160e1152859f1ddd0bed3442... | 1.609333 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12 | f8d6b77ea9c4d58b473d6c9c83043c71f352f7458ee8c6afe574c1c368a25fcb | [
"N=C1N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccc(C#N)c3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)ccc1O2",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(=N)N3)[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)... | [
"a87d5eaab21381b8b5515d961e753dbcefec2806659256adbf29067bd092ae3b",
"40da747aa6cd9533f6dea3be9e399389e0452b4a304767e8dd0eab84ce890e50",
"32f49518673b88e5dc02f088920bf05eef5f745bb47ff40251ea2810f8d257b6",
"94f563a73b034c22356606b803dffeaea40ad32e48b67c131eea9a21bfae0556",
"6fb29e514d33c15a469cdca894de6a6ae16... | 1.609333 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12 | ab40d883ce9bc4c3d53dda50e85f65a26d831b7934cda8c9e9cb9935921db978 | [
"N=C1N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccc(C#N)c3)ccc1O2",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)ccc1O2",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(=N)N3)[C@H]12",
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cncc(Cl)c3)... | [
"a87d5eaab21381b8b5515d961e753dbcefec2806659256adbf29067bd092ae3b",
"40da747aa6cd9533f6dea3be9e399389e0452b4a304767e8dd0eab84ce890e50",
"32f49518673b88e5dc02f088920bf05eef5f745bb47ff40251ea2810f8d257b6",
"94f563a73b034c22356606b803dffeaea40ad32e48b67c131eea9a21bfae0556",
"6fb29e514d33c15a469cdca894de6a6ae16... | 1.609 |
chembl:1295589 | CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12 | ab40d883ce9bc4c3d53dda50e85f65a26d831b7934cda8c9e9cb9935921db978 | [
"C[C@]12CCOC[C@@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2",
"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12",
"N=C1N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12",
"CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12",
"C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(=N)N3)[C@H]12",
... | [
"fc73bfde226cbda0469b2a7624873b41ee115a1e874ff7cf6295ae215298cbf1",
"0bd3b6dd8530d78a7d8a023942398ece9136acb0035abb510861596e13194449",
"76605e855203fa5384b17fdadf6bc289b2d01c7aa8ad2a7afadee4feb2b8221d",
"0103c5b2aec80eb2166711a10ba1cc9b7275af16a485a6b527f35b53eea66a6b",
"f47ce90e9aebf6ce6a72ca35fbe4f4670ef... | 1.609 |
chembl:1301458 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1 | 639c9a4e6e66bb19cd5b2f96ef87ff352675f503e22a5fa673552de15d949bad | [
"Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C",
"C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2",
"O=C1c2ccccc2NC(c2cccc([N+](=O)[O-])c2)N1O",
"CC1(C)OC(c2ccccc2)=C/C(=C/C=N/NC(=O)c2ccncc2)O1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O",
"CCN(Cc1ccccc1)c1cc... | [
"54d31f0f38b54170167bb52f2803339000eb4bb8330c01f6b800d6fb9c7257fc",
"6012ab83e730d650ca72b84e3b974dd1692913ed9e9a20143ef5eebfc09032f0",
"121dca7f0aff4c0176eea67ccef729670fb4b52f9ecb8467792d5ae19ccf7a75",
"f530a2dc21b404ba5264e3ea6e6dea0649b55dc8f75344c970837172fb264ed3",
"f32f1f7d6547296fb80623306c006a607ee... | 1.553 |
chembl:1301458 | CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1 | 639c9a4e6e66bb19cd5b2f96ef87ff352675f503e22a5fa673552de15d949bad | [
"CSC(=S)NN=Cc1c[nH]c2ccccc12",
"COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)cc1",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4C(C)CCCC4C)CC3)s2)cc1",
"Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1",
"CCc1ccc(OCCNc2cc(N3CCNC(C)C3)ccc2[N+](=O)[O-])cc1",
"CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([nH]c3c... | [
"9cb244227a48b4d9dcf09fe99c3bfc73ef28fbd0269e1340086d358d86587b26",
"1ae09c4689e49df38815076ea5756d627a5a4339fe846aa370f79af49cec2530",
"8a5708c1a1f5fa6d4279c343132f4e009901894ba3bc9a7a3db6b6fdfb1864a8",
"c89ef64d0352a3b8f13e7988b12db325cd1b66ac163bb0c5ed2fc3679f08bde7",
"540808decf973d57aece5a2d8eddce680a7... | 1.553 |
chembl:1301458 | CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1 | c8d679b07c1399985154e629963a02104f8c9b831e1c871a0615e16365abf3d1 | [
"CSC(=S)NN=Cc1c[nH]c2ccccc12",
"COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3)cc1",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4C(C)CCCC4C)CC3)s2)cc1",
"Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1",
"CCc1ccc(OCCNc2cc(N3CCNC(C)C3)ccc2[N+](=O)[O-])cc1",
"CCC(=O)N1CC2(CCN(Cc3ccc(Cl)cc3)CC2)c2c([nH]c3c... | [
"9cb244227a48b4d9dcf09fe99c3bfc73ef28fbd0269e1340086d358d86587b26",
"1ae09c4689e49df38815076ea5756d627a5a4339fe846aa370f79af49cec2530",
"8a5708c1a1f5fa6d4279c343132f4e009901894ba3bc9a7a3db6b6fdfb1864a8",
"c89ef64d0352a3b8f13e7988b12db325cd1b66ac163bb0c5ed2fc3679f08bde7",
"540808decf973d57aece5a2d8eddce680a7... | 1.551333 |
chembl:1301458 | CCc1cccc(NC(=O)CCCCCC2NC(=O)NC2C)c1 | c8d679b07c1399985154e629963a02104f8c9b831e1c871a0615e16365abf3d1 | [
"Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1",
"O=[N+]([O-])c1ccccc1/C=C\\C=N\\N1CCN(c2ccccc2)CC1",
"CN(C)CCCNC(=S)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12",
"O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"COc1ccccc1N1CCN(/N=C\\c2sccc2C)CC1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3cc... | [
"26215cc26786712880fc1566dcad449611db12ace8a6b318513c8e56352e7cd1",
"e1a6a15154a5834ea64c8f2e0bd263dbe202bd2aacb10e29ef84ad1acd524f4e",
"50b6c909dc8b6fa9783ef60c5def5682cdf63f1844db10b7e80547d8f45b0bb0",
"6be1785c210780544e6e061ffd841f9b6fc0dd173cff14f6b44994d68d377fec",
"aeb9497e7c35d9b24321ef4919e726a3164... | 1.551333 |
chembl:1301458 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1",
"O=[N+]([O-])c1ccccc1/C=C\\C=N\\N1CCN(c2ccccc2)CC1",
"CN(C)CCCNC(=S)NCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12",
"O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"COc1ccccc1N1CCN(/N=C\\c2sccc2C)CC1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3cc... | [
"26215cc26786712880fc1566dcad449611db12ace8a6b318513c8e56352e7cd1",
"e1a6a15154a5834ea64c8f2e0bd263dbe202bd2aacb10e29ef84ad1acd524f4e",
"50b6c909dc8b6fa9783ef60c5def5682cdf63f1844db10b7e80547d8f45b0bb0",
"6be1785c210780544e6e061ffd841f9b6fc0dd173cff14f6b44994d68d377fec",
"aeb9497e7c35d9b24321ef4919e726a3164... | 1.550667 |
chembl:1301458 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"Oc1ccc(N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1",
"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(/C=C/c4ccccc4)cn23)c1",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4C)CC3)s2)cc1",
"COc1cc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC",
"CCCN(CC1CC... | [
"9f005f9a86081466a4018dcc9f2e2a7859369f8a2743ae8a2814a1ff20a10520",
"a098849efd38dc44634e631dafeaccdf5c56dcfcdc525a70955e8f984ff51f67",
"a1ae223876e178493cf9fe2b45a1ce57d4fa72f22a54e1d8378905cb8c2ee476",
"87ecee66c8005df0d702b9a6b3dd4d6222908a9bfa51ece3c3a6999e1faf8026",
"ad571b5e22d1a7f61f94d30873fb5c2ded0... | 1.550667 |
chembl:1301458 | O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1 | 7fc5562fcd4f3e43415d9834b88736cdb7a15c4d7fee7ea0cc544416f9a2b933 | [
"Oc1ccc(N2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1",
"CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1",
"CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(/C=C/c4ccccc4)cn23)c1",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4C)CC3)s2)cc1",
"COc1cc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC",
"CCCN(CC1CC... | [
"9f005f9a86081466a4018dcc9f2e2a7859369f8a2743ae8a2814a1ff20a10520",
"a098849efd38dc44634e631dafeaccdf5c56dcfcdc525a70955e8f984ff51f67",
"a1ae223876e178493cf9fe2b45a1ce57d4fa72f22a54e1d8378905cb8c2ee476",
"87ecee66c8005df0d702b9a6b3dd4d6222908a9bfa51ece3c3a6999e1faf8026",
"ad571b5e22d1a7f61f94d30873fb5c2ded0... | 1.540667 |
chembl:1301458 | O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1 | 7fc5562fcd4f3e43415d9834b88736cdb7a15c4d7fee7ea0cc544416f9a2b933 | [
"COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3Cl)n2)cc1",
"CCc1ccc(/C=C2\\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1",
"COc1cccc(N=C2C(=O)c3ccccc3C(=O)C2NCCO)c1",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=NNC(=O)c2ccc(Cl)c(Cl)c2)CC1OC1CC(N)C(O)C(C)O1)C3=O",
"CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21",
"CN(C)c... | [
"d07864b2a9c4f1a82d188f504bd4086f9f3c7cdd45bebe224db4bfa682a9fe78",
"44661992fb12b887169aa7effc221a946b78b8e3a7800538ef4a782f1ad27651",
"1f072a2f86e75dd7c826f764b37a729f63b605c3278becf2b6ffdbb1f0620c18",
"3b31bce1919c31b9c84d07b37c8a2c3adc217fd9b0db17a8a858076f3b2f9db2",
"1473ecdad696e939b63c677a91a4c1c5d5a... | 1.540667 |
chembl:1301458 | CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1 | fe668a86f3f7a9fd87c10b1f4c955c5938d6135f3ee7b8a404efef623fc8ba07 | [
"COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3Cl)n2)cc1",
"CCc1ccc(/C=C2\\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1",
"COc1cccc(N=C2C(=O)c3ccccc3C(=O)C2NCCO)c1",
"COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=NNC(=O)c2ccc(Cl)c(Cl)c2)CC1OC1CC(N)C(O)C(C)O1)C3=O",
"CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21",
"CN(C)c... | [
"d07864b2a9c4f1a82d188f504bd4086f9f3c7cdd45bebe224db4bfa682a9fe78",
"44661992fb12b887169aa7effc221a946b78b8e3a7800538ef4a782f1ad27651",
"1f072a2f86e75dd7c826f764b37a729f63b605c3278becf2b6ffdbb1f0620c18",
"3b31bce1919c31b9c84d07b37c8a2c3adc217fd9b0db17a8a858076f3b2f9db2",
"1473ecdad696e939b63c677a91a4c1c5d5a... | 1.540667 |
chembl:1301458 | CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)c(Cl)c1 | fe668a86f3f7a9fd87c10b1f4c955c5938d6135f3ee7b8a404efef623fc8ba07 | [
"Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1",
"Oc1ccc(O)c(C=NNC(=S)NC2CC3CC2C2C=CCC32)c1",
"c1ccc(C2=NN=C(c3ccncc3)c3ccc4ccccc4c3N2)cc1",
"CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1",
"N=C(N)Nc1ccc(C=C2C=Cc3ccccc32)cc1",
"Cc1ccc(-c2cs/c(=N\\c3cccnc3)n2CCCn2ccnc2)cc1C",
"COc1ccc(-c2cs/c(=N\\CCO)n2-c... | [
"362f941bfa41ccfb3f2cf7c64c2e6d4289cfa24ac2a9497379331198b5a73354",
"d3cac332da44d6bd97e50c83b19c047c7c05de831222614d9f80eb1312db204d",
"6f77edb459bf0cdc0e683c147afc007758babd6df05fdc84022cc334e01f585d",
"ad8485db7648424964cc965ae9e5dde71cdb1d67312037a6fbbfe63bed5ab1a7",
"ed1e48a86e3d88369bfbe1a0928bd991530... | 1.540667 |
chembl:1301458 | CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1 | 0692d65d0282694d71c27778b1aaa2a8c2245a378f8d6c6fb917c05831a5cbb9 | [
"Cc1ccc(Nc2c(-c3ccccn3)nc3cc(C)ccn23)cc1",
"Oc1ccc(O)c(C=NNC(=S)NC2CC3CC2C2C=CCC32)c1",
"c1ccc(C2=NN=C(c3ccncc3)c3ccc4ccccc4c3N2)cc1",
"CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1",
"N=C(N)Nc1ccc(C=C2C=Cc3ccccc32)cc1",
"Cc1ccc(-c2cs/c(=N\\c3cccnc3)n2CCCn2ccnc2)cc1C",
"COc1ccc(-c2cs/c(=N\\CCO)n2-c... | [
"362f941bfa41ccfb3f2cf7c64c2e6d4289cfa24ac2a9497379331198b5a73354",
"d3cac332da44d6bd97e50c83b19c047c7c05de831222614d9f80eb1312db204d",
"6f77edb459bf0cdc0e683c147afc007758babd6df05fdc84022cc334e01f585d",
"ad8485db7648424964cc965ae9e5dde71cdb1d67312037a6fbbfe63bed5ab1a7",
"ed1e48a86e3d88369bfbe1a0928bd991530... | 1.539 |
chembl:1301458 | CC1NC(=O)NC1CCCCCC(=O)Nc1ccc(F)cc1 | 0692d65d0282694d71c27778b1aaa2a8c2245a378f8d6c6fb917c05831a5cbb9 | [
"CN(C)c1cccc2c1C(=O)c1ccccc1C2=O",
"CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4)CC3)s2)cc1",
"Cc1ccccc1OCCn1cc(C(=S)N2CCN(C)CC2)c2ccccc21",
"Cc1cc(N=Nc2ccc3ccccc3c2)ccc1O",
"Cc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1",
"C=c1[nH]cc(CO)c(=CNNC(=S)Nc2ccc(Cl)c(Cl)c2)c1=O",
"CCOc1ccc(OCCSc2ccc(S(=O)(=O)... | [
"ecbb013cbf8605bdb3ff540d80160507d3ddd7f1dd5ec76208c05d1b783a5f8a",
"9a8ab182acf9a0f1afffaea701b4431c6d5f0b379b0703625a26cfb498aa9c03",
"500ee26e7fba3a7b09ef7ba59d21e4e3642ff54e0bfe3676f907e12f01715374",
"884f47ee83aad104577f46d1bab5b1a074bc196b42d6f2dda45eee4be1a87388",
"00dd35b0fcd5e44707fc659bd368eff2e0c... | 1.539 |
chembl:1301460 | c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1 | 92d2cf12649b7782f6f12fa8cab61dce8b90b9495a59c3ff53b390b96fa385b0 | [
"CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4ccccc4C)C3=O)cc2)CC1",
"CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl",
"CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1",
"CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(OCC)cc2)cc1",
"COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1",
"CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3",
"Cc1c(C... | [
"182b1e6fd15f71b06f07d41197aad1c1003d2db8519e7ac9325d6263a0aad773",
"d6d16e554554ae381b7a63a0e5b11b4297863b4986147938636e4bb6ca465eeb",
"8f8d28cdd89597679a5bc7b97e71c9794d8e2216cdfaaa9773ea53193ab4cd20",
"1c168b4a605ced0448aee670a89770eaef3264a4b3b151eaa426d413a91a8c3b",
"24c00fe16cd8fd6abe081af502523201542... | 1.383333 |
chembl:1301460 | c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1 | 92d2cf12649b7782f6f12fa8cab61dce8b90b9495a59c3ff53b390b96fa385b0 | [
"COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1",
"Cc1cccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C",
"C/C(=N\\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1",
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(C)n(C)c1C",
"CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2... | [
"70aa896852721e22d9f81b5deb031fe778b7deeb8b528c0ff2f59367ac5f3c0c",
"5063578f02cb37a9348ae584717eb70ada38b4d2d295bbb1075e433edaeefe05",
"07a18128d1b96f6445c7666ed1bd0f1688bfe83cd37ba98adb67159443c7e69a",
"df5b2dfb98599a66c228ff9a5f2c0ad0a900f5187a3e4f795883251e5b47a46e",
"91f406e1243ebd42c2caa00cad2ae2621c4... | 1.383333 |
chembl:1301460 | O=[N+]([O-])c1cnccc1-n1nnc2ccccc21 | ec4fe7f9a97ef9d17a813c4e38a6af39fde215d9fc0d761b399eb249bbb3d7fc | [
"COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1",
"Cc1cccc(S(=O)(=O)NC(=O)C2(C)CCN2C(=O)CCC2CCCC2)c1",
"CCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C",
"C/C(=N\\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1",
"CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c(C)n(C)c1C",
"CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2... | [
"70aa896852721e22d9f81b5deb031fe778b7deeb8b528c0ff2f59367ac5f3c0c",
"5063578f02cb37a9348ae584717eb70ada38b4d2d295bbb1075e433edaeefe05",
"07a18128d1b96f6445c7666ed1bd0f1688bfe83cd37ba98adb67159443c7e69a",
"df5b2dfb98599a66c228ff9a5f2c0ad0a900f5187a3e4f795883251e5b47a46e",
"91f406e1243ebd42c2caa00cad2ae2621c4... | 1.383333 |
chembl:1301460 | O=[N+]([O-])c1cnccc1-n1nnc2ccccc21 | ec4fe7f9a97ef9d17a813c4e38a6af39fde215d9fc0d761b399eb249bbb3d7fc | [
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(C(F)(F)F)c1",
"COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1",
"FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1",
"CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1",
"COCCCNC(=O)CC1CC(C(=O)N2CCCCC2)[C@@]2(C... | [
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"4d7a6ba2a6f4815c2efe2f875af6c9d08639ee9569cd1539c8209a35ffc6b777",
"c1e14766ce14b3af111a0361957746cc4ebbbee0c5358d2319da8eeb7247afe7",
"0a2345e4c912565f8d415cc066d10161358aeb670ddf166af8a0ca81a2b2f6ca",
"004d9047a5594dccfbedeb8a819ac9855f5... | 1.383333 |
chembl:1301460 | CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1 | 8392a6d6b8c10e659db3a30d2a8e003fe437e571e3d35f0bd9d3edc6d11d1c0f | [
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(C(F)(F)F)c1",
"COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1",
"FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1",
"CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccc(Cl)c(Cl)c1",
"COCCCNC(=O)CC1CC(C(=O)N2CCCCC2)[C@@]2(C... | [
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"4d7a6ba2a6f4815c2efe2f875af6c9d08639ee9569cd1539c8209a35ffc6b777",
"c1e14766ce14b3af111a0361957746cc4ebbbee0c5358d2319da8eeb7247afe7",
"0a2345e4c912565f8d415cc066d10161358aeb670ddf166af8a0ca81a2b2f6ca",
"004d9047a5594dccfbedeb8a819ac9855f5... | 1.381954 |
chembl:1301460 | CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1 | 8392a6d6b8c10e659db3a30d2a8e003fe437e571e3d35f0bd9d3edc6d11d1c0f | [
"COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)c(C)c1",
"COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1",
"CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)Nc2cccc3ncccc23)cc1",
"CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1",
"COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1",
"COC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)... | [
"229428e6391288c2e4950646a0d90fb79b2c615151852f0d2f33acf7571f44a5",
"37dd2fc011875c5f5114f4f8a5228f39d0e469d817d647fad65d4dc4d4c8d9fc",
"f8ffc61b362afcbd31d4032b810c5bcbe703b8f2076a330c10b8585d51c94c03",
"48006c1302caeba723f04e7f7a5d43c0de7c43c11429c944602f9a79b15099c9",
"c6b74171ca3e8012425ff8dd6ada529cd88... | 1.381954 |
chembl:1301460 | N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | 81eaed72af96f6f6237882e39b0202e07e7d1430d96babcc517e64f43fb7b791 | [
"COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)c(C)c1",
"COc1ccccc1OCC(=O)Nc1nc(C)c(C)s1",
"CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)Nc2cccc3ncccc23)cc1",
"CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1",
"COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)c2)cc1",
"COC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)... | [
"229428e6391288c2e4950646a0d90fb79b2c615151852f0d2f33acf7571f44a5",
"37dd2fc011875c5f5114f4f8a5228f39d0e469d817d647fad65d4dc4d4c8d9fc",
"f8ffc61b362afcbd31d4032b810c5bcbe703b8f2076a330c10b8585d51c94c03",
"48006c1302caeba723f04e7f7a5d43c0de7c43c11429c944602f9a79b15099c9",
"c6b74171ca3e8012425ff8dd6ada529cd88... | 1.358394 |
chembl:1301460 | N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | 81eaed72af96f6f6237882e39b0202e07e7d1430d96babcc517e64f43fb7b791 | [
"O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1",
"CCN(CC)c1ccc(-n2c(O)csc2=S)cc1",
"Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1",
"Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br",
"CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1cc... | [
"80c9cb885336e8d1844f088a16b0c4b318cd2d63774c309341c5609ddb94a8dd",
"c01693148e4758ab7c017aa47d560b24e251944e75aaa7b63ab5b04360afa995",
"b49aa62041d924d848d40dab1b9797bd8f94820c00977fe38c0bed0714b5046d",
"526564f7fc6cc529b5a5dd81fd1dc4fd682cd6d636baec8796d0875048cc504f",
"8b6863743759c6a3d876c7288b6b27c8b12... | 1.358394 |
chembl:1301460 | COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 | b15d4a250f93c42f6c1e70dad544d7489fb6ac2373f6ae52fc360559583dddd2 | [
"O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1",
"CCN(CC)c1ccc(-n2c(O)csc2=S)cc1",
"Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1",
"Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2",
"COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1Br",
"CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1cc... | [
"80c9cb885336e8d1844f088a16b0c4b318cd2d63774c309341c5609ddb94a8dd",
"c01693148e4758ab7c017aa47d560b24e251944e75aaa7b63ab5b04360afa995",
"b49aa62041d924d848d40dab1b9797bd8f94820c00977fe38c0bed0714b5046d",
"526564f7fc6cc529b5a5dd81fd1dc4fd682cd6d636baec8796d0875048cc504f",
"8b6863743759c6a3d876c7288b6b27c8b12... | 1.351687 |
chembl:1301460 | COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 | b15d4a250f93c42f6c1e70dad544d7489fb6ac2373f6ae52fc360559583dddd2 | [
"NS(=O)(=O)c1ccc(NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2",
"Cc1ccc(NC2CNC(=O)NC2=O)cc1C",
"COc1ccc(CNC(=O)CC2CC(C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC",
"COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C",
"Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(... | [
"4e216e5d6af8508e37952a9cbd03f4facb5ac343694229b8a3300553f763810c",
"1dfd20d50341ca51da62fd67463279ec355128ac971e5e05731a41a80d860115",
"b1a5e07169072f0691f13370a15361ef4e29c9e8f0bb99c06091af677031a19b",
"33f3ad3c2f8586b81d03082943d12035d4c17e32eb2c943115b3bb006e9632ec",
"fe25ada77461c1cb2f085602aa71603bf84... | 1.351687 |
chembl:1301460 | CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1 | f89c1aa18e4df8611e546f6c6232c8e2f993bfbe577dd8cf643a4028ba7f3852 | [
"NS(=O)(=O)c1ccc(NN=Cc2ccc(O)cc2O)c([N+](=O)[O-])c1",
"CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc2c(c1)OCCO2",
"Cc1ccc(NC2CNC(=O)NC2=O)cc1C",
"COc1ccc(CNC(=O)CC2CC(C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC",
"COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C",
"Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(... | [
"4e216e5d6af8508e37952a9cbd03f4facb5ac343694229b8a3300553f763810c",
"1dfd20d50341ca51da62fd67463279ec355128ac971e5e05731a41a80d860115",
"b1a5e07169072f0691f13370a15361ef4e29c9e8f0bb99c06091af677031a19b",
"33f3ad3c2f8586b81d03082943d12035d4c17e32eb2c943115b3bb006e9632ec",
"fe25ada77461c1cb2f085602aa71603bf84... | 1.321666 |
chembl:1301460 | CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1 | f89c1aa18e4df8611e546f6c6232c8e2f993bfbe577dd8cf643a4028ba7f3852 | [
"O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1",
"Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4=O)C3=O",
"COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1",
"CC... | [
"dc6dea75e8c643a7f389056bbf9eb799772ffc62d2d943e1a7cc4058e664adf2",
"3e4a523c13143ca773f5e292db13d0e1b912af8a269567e87d6309933630de3b",
"fce0bdb4d5ff93852706e6bbc731839c4f3065577c9653c72692f164cf602f3e",
"0f5cb2aeb040e48212d0fd185818fcc0bb4e2bb5adc7db5a806092d9af0fcd91",
"2a8266976517b54481dd9980b4a38fe0238... | 1.321666 |
chembl:1301460 | Cc1ccc(C2(O)C[N+](c3ccccc3C)=C3SCCN32)cc1 | 06658522ce2688fc918567742ed06085bee7b8ee696b59590e9250a583526587 | [
"O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1",
"Cc1ccccc1OCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1",
"CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4=O)C3=O",
"COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1",
"CC... | [
"dc6dea75e8c643a7f389056bbf9eb799772ffc62d2d943e1a7cc4058e664adf2",
"3e4a523c13143ca773f5e292db13d0e1b912af8a269567e87d6309933630de3b",
"fce0bdb4d5ff93852706e6bbc731839c4f3065577c9653c72692f164cf602f3e",
"0f5cb2aeb040e48212d0fd185818fcc0bb4e2bb5adc7db5a806092d9af0fcd91",
"2a8266976517b54481dd9980b4a38fe0238... | 1.320006 |
chembl:1301460 | Cc1ccc(C2(O)C[N+](c3ccccc3C)=C3SCCN32)cc1 | 06658522ce2688fc918567742ed06085bee7b8ee696b59590e9250a583526587 | [
"O=C(CC1CC(C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1",
"Cc1nn(-c2ccccc2)c2[nH]c(C(Cl)(Cl)Cl)nc(=O)c12",
"C[C@@H](NC(=O)c1ncn2c1c(=O)[nH]c1ccc(Br)cc12)c1ccccc1",
"O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12",
"CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1",
"O=c1cc(CCl... | [
"dc0c311c29196c21d59a2ed4c860c44d02876a976bc3aa3f22d2bdfcfbefd390",
"be091aa0d819b87cc94b8edb48a96a59cf0c6bb9909545d8cc3886d7a63a145c",
"72ba7d335f78709c7f152bbdcecc41dca5735c3874d71c18293f556fe3ccf11c",
"cecb7b0aef3d1cbb7517b2859ed351b7360720db8bc0e8136dff24fd95a4e1ef",
"7834bd0356c21e9bef2b802edef64d1a80c... | 1.320006 |
chembl:1301460 | CCOc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 8d8da7f3c35ad6ec01b34c91b0fd5e27144977916dbc2a030023e70cf9ef0861 | [
"O=C(CC1CC(C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1",
"Cc1nn(-c2ccccc2)c2[nH]c(C(Cl)(Cl)Cl)nc(=O)c12",
"C[C@@H](NC(=O)c1ncn2c1c(=O)[nH]c1ccc(Br)cc12)c1ccccc1",
"O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)cnc12",
"CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1",
"O=c1cc(CCl... | [
"dc0c311c29196c21d59a2ed4c860c44d02876a976bc3aa3f22d2bdfcfbefd390",
"be091aa0d819b87cc94b8edb48a96a59cf0c6bb9909545d8cc3886d7a63a145c",
"72ba7d335f78709c7f152bbdcecc41dca5735c3874d71c18293f556fe3ccf11c",
"cecb7b0aef3d1cbb7517b2859ed351b7360720db8bc0e8136dff24fd95a4e1ef",
"7834bd0356c21e9bef2b802edef64d1a80c... | 1.320006 |
chembl:1301460 | CCOc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 8d8da7f3c35ad6ec01b34c91b0fd5e27144977916dbc2a030023e70cf9ef0861 | [
"CN1C(=C=Cc2cc(I)c(O)c(I)c2)C(C)(C)c2ccccc21",
"CC1(C)C=C2C(C(=O)C1)C(c1ccc(Cl)cc1)C(C#N)=C1N=C(N)c3ccccc3N21",
"COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1",
"CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1",
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1",
"Brc1ccccc1OCCCN1CCCCC... | [
"b3c41aa54db6c87d46ddfaf60cfd694578d1eec38f3215983492c52880abd5ff",
"022d82d8938e7bec82b65ab6f8f27a42f8bd18cc70b5f22a51eaa3ce82411da8",
"7f3dc8d72ad73aa0028faeff5fe4be1550c34b7a3006a746078bab14759df32c",
"ff4ca6c047bc21b01582898d29cbcb7518675acc145f05be606fd695620548b6",
"687d1bbf0744e1e49a5cdf8990fe90b2b73... | 1.320006 |
chembl:1301460 | Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 8dc4f95c5973c358aac829efa4ad7ff975222f8d95fd07212168bb1c6d3a2601 | [
"CN1C(=C=Cc2cc(I)c(O)c(I)c2)C(C)(C)c2ccccc21",
"CC1(C)C=C2C(C(=O)C1)C(c1ccc(Cl)cc1)C(C#N)=C1N=C(N)c3ccccc3N21",
"COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1",
"CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1",
"O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(NC(=O)C(F)(F)F)cc1",
"Brc1ccccc1OCCCN1CCCCC... | [
"b3c41aa54db6c87d46ddfaf60cfd694578d1eec38f3215983492c52880abd5ff",
"022d82d8938e7bec82b65ab6f8f27a42f8bd18cc70b5f22a51eaa3ce82411da8",
"7f3dc8d72ad73aa0028faeff5fe4be1550c34b7a3006a746078bab14759df32c",
"ff4ca6c047bc21b01582898d29cbcb7518675acc145f05be606fd695620548b6",
"687d1bbf0744e1e49a5cdf8990fe90b2b73... | 1.318337 |
chembl:1301460 | Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 8dc4f95c5973c358aac829efa4ad7ff975222f8d95fd07212168bb1c6d3a2601 | [
"Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1",
"COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C",
"OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1",
"COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1",
"CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C",
"O=S(=... | [
"c1def8dd57fae71308ea12f1c3e65babfb08e33ce8908e828c70148b56d9dedf",
"6f3c465cdff449cf6feb6c243154650096b648b4caa6b0f92d1bdb7a8c5ffe76",
"b236a14c633a8692e7835b02fb2a50dec4cab81bcdb33426933057a1f3a6a943",
"832cb537de84a643b8806ee38565bf6c3d1b33679fe3615b12f8167f2f3e5c43",
"51bae93ab7861b659938f03da04bab1ed11... | 1.318337 |
chembl:1301460 | NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1 | 33a1464d23406fdef4986e438e1e5cd207145057e22444c86be379173d7723fe | [
"Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1",
"COCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C",
"OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1",
"COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCC(C)CC2)CC1",
"CC(=O)c1c(N2CCN(Cc3ccccc3)CC2)nc(=S)n(Cc2ccccc2)c1C",
"O=S(=... | [
"c1def8dd57fae71308ea12f1c3e65babfb08e33ce8908e828c70148b56d9dedf",
"6f3c465cdff449cf6feb6c243154650096b648b4caa6b0f92d1bdb7a8c5ffe76",
"b236a14c633a8692e7835b02fb2a50dec4cab81bcdb33426933057a1f3a6a943",
"832cb537de84a643b8806ee38565bf6c3d1b33679fe3615b12f8167f2f3e5c43",
"51bae93ab7861b659938f03da04bab1ed11... | 1.318337 |
chembl:1301460 | NC(=S)N/N=C/c1ccccc1OCCSc1ccc(Cl)cc1 | 33a1464d23406fdef4986e438e1e5cd207145057e22444c86be379173d7723fe | [
"CC(=O)C1=CCC(c2ccc(F)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1",
"CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1",
"CCc1c(N)nc(N)nc1Nc1ccc(C)c(C)c1",
"O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2",
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(OC(=O)c4cccs4)cc3)nc2c1",
"Cc1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C)n1-c1ccccc1",
"Cc1ccc(C(C(=O)NC2CCCCC2... | [
"ca748bd84ccf187b0d144149fc05c522d063e7003267c2d2d2d82ac024cfb9fa",
"9d9ad09e64d9cf106e3e628f9853afd2929d623ff32a6184c5b3859ec142355c",
"08ebf9dddbbddf64f6b6d9c5b5f636b05357b581bcef6adc066b0c3017d40a12",
"1a72b2d5c1633bee64a7ed8d93f6d97f8357cedbb67aa884056fe00568883e5e",
"54eb1f9bb72d5587a79572066c2fbeb5de1... | 1.318337 |
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