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:1640334 | C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OC | 264d853df6fad853862ca9a150ecc2eab157c4de7d6ac8dec5856d4245746f1b | [
"O=C(O)/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/CO)C(=O)OCc1ccccc1",
"CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CCCC(C(=O)O)=C... | [
"cefa58263aeb063b394758ea6779fa172d90bd61e5aa5e3a5a8959e2391da652",
"ec03df95e626761415c28a7bd4833bd948c2770a68451fb5c347916b3c49d331",
"bccbdaa684401ea554c81dcb9ade9a9c018077fad8b449f059594d0ee2ab5896",
"66950ff06f0d553210121a223b353fdc5c171f7d660f406f3e0387f1cdbbffbb",
"59268505808db586c92dbd4ccc0181150c2... | 1.601 |
chembl:1640334 | C=CCC(C=O)=C1O[C@@H]2CC(=O)N2C1C(=O)OC | 264d853df6fad853862ca9a150ecc2eab157c4de7d6ac8dec5856d4245746f1b | [
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CCCC1(C(=O)O)/C(=C/CO)O[C@@H]2CC(=O)N21",
"C=CC/C(C=... | [
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e58268d639a1e9e604911d191b935c",
"a1f336dbec0b7a721ada32d2bc2df141c28e8ed495b66d017bff605139dad251",
"1d109a400e53cd3cc0e47b1c3ebf6b16491... | 1.601 |
chembl:1640334 | COC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12 | e809367f52284ba77c1e01cdcca44c8f4beba5b9ecdc0f04a515e07d0cca5a59 | [
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12",
"COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21",
"CC(C)(C)C(=O)OCOC(=O)C1(C/C=C/c2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21",
"CCCC1(C(=O)O)/C(=C/CO)O[C@@H]2CC(=O)N21",
"C=CC/C(C=... | [
"3ce637b4352bc707a4a4185bdfcf303998a5b5a9b23f421ebff8adedcea5b80e",
"6cddc618b88c60dcafdd212825caf1455ac0aa702fb4149255adf802594e6430",
"fae33b59dadabdbfe10295f17e9de8d482e58268d639a1e9e604911d191b935c",
"a1f336dbec0b7a721ada32d2bc2df141c28e8ed495b66d017bff605139dad251",
"1d109a400e53cd3cc0e47b1c3ebf6b16491... | 1.6 |
chembl:1640334 | COC(=O)C1=C(C(C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12 | e809367f52284ba77c1e01cdcca44c8f4beba5b9ecdc0f04a515e07d0cca5a59 | [
"CC1CC(=C2O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1",
"C=CC/C(CO)=C1\\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1",
"CC1(C)C(C(=O)O)N2C(=O)C[C@H]2S1(=O)=O",
"C=CCC1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21",
"O=C(O)C1/C(=C/CO)O[C@@H]2CC(=O)N12",
"O=C/C=C1\\O[C@@H]2CC(=O)N2C1(C/C=C/c1ccccc1)C(=O)OCc1ccccc1",
"O=C(O)/C=C1... | [
"ec6815c19dcc9643b9cf1c80509847d3b042f1f2a57cd463170f8af2d1518243",
"b7812b23396950a0d0bcd83ccfb3689adb361ed8993a1617358f12bc8621ff34",
"e03521ee5c62e27676504c3c9b82a4e596d923b54fc07edb389a6bbd9263472b",
"6de8472b28ad7f6d98f4e9e15013bdb8b30a17d86e66e23df9e1dda93d326601",
"dc54d11d686f6018e4d16d44633ba9f8cea... | 1.6 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Br)cn3)cc2[C@@]2(COC(=N)N2)C12COC2 | a21612bcd66c32bb43a2a1d68b836c9e465076b93935c46a28d561829512b646 | [
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC2... | [
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89... | 1.666333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Br)cn3)cc2[C@@]2(COC(=N)N2)C12COC2 | a21612bcd66c32bb43a2a1d68b836c9e465076b93935c46a28d561829512b646 | [
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@... | [
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd707... | 1.666333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(=N)N2)C12COC2 | aa8c537cddd347d344893917a2b68c9d3e7b5373e37a20e5b04034174e90e961 | [
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@... | [
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd707... | 1.666333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(=N)N2)C12COC2 | aa8c537cddd347d344893917a2b68c9d3e7b5373e37a20e5b04034174e90e961 | [
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1... | [
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b31... | 1.666333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | acf20abdfc161e78db8837a0024c42f41afd9e56cf17fbefc95449153bbabeb8 | [
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1... | [
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b31... | 1.647333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | acf20abdfc161e78db8837a0024c42f41afd9e56cf17fbefc95449153bbabeb8 | [
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21"
] | [
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d8... | 1.647333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2C2(COC(=N)N2)C12COC2 | 126ad09c80fbb76fec8c3be31563d022695e92e52d4a30ae4b8377f6abf7cc0c | [
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21"
] | [
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d8... | 1.647333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2C2(COC(=N)N2)C12COC2 | 126ad09c80fbb76fec8c3be31563d022695e92e52d4a30ae4b8377f6abf7cc0c | [
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1"
] | [
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6... | 1.647333 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(=N)N2)C2(COC2)C(C)(C)O3)cn1 | 01cf0ec1329e0247c0c69f34ce34b332091b788c42821cf9e4c36bae78f626d8 | [
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1"
] | [
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6... | 1.645667 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(=N)N2)C2(COC2)C(C)(C)O3)cn1 | 01cf0ec1329e0247c0c69f34ce34b332091b788c42821cf9e4c36bae78f626d8 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC... | [
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd4157... | 1.645667 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ncc(Cl)cc3F)cc2C2(COC(=N)N2)C12COC2 | ee173d22f84731752d58c3feee37e39f4522672414ab876a13d09a223cc97fe4 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC... | [
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd4157... | 1.643 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ncc(Cl)cc3F)cc2C2(COC(=N)N2)C12COC2 | ee173d22f84731752d58c3feee37e39f4522672414ab876a13d09a223cc97fe4 | [
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"... | [
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531... | 1.643 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3cnc(C(F)F)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | 50032b15bf6df064227d11ae7f59034a1941aea983d5faaeb5f55ab6b1e13284 | [
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"... | [
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531... | 1.642667 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3cnc(C(F)F)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | 50032b15bf6df064227d11ae7f59034a1941aea983d5faaeb5f55ab6b1e13284 | [
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"
] | [
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296... | 1.642667 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(=N)N2)C2(CC2)C(C)(C)O3)cn1 | 3f4779d12f6bd47345a300259999de0e08f404d007ceb8b89a9267c51ee37dca | [
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"
] | [
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296... | 1.640333 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)[C@@]2(COC(=N)N2)C2(CC2)C(C)(C)O3)cn1 | 3f4779d12f6bd47345a300259999de0e08f404d007ceb8b89a9267c51ee37dca | [
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1"
] | [
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d22... | 1.640333 |
chembl:1641171 | Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C(C)(C)O2 | 25301e040821ab7ac3995c3983df1bafecb2fe354971cbf1ec53d9b96240e9b1 | [
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1"
] | [
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d22... | 1.639667 |
chembl:1641171 | Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C(C)(C)O2 | 25301e040821ab7ac3995c3983df1bafecb2fe354971cbf1ec53d9b96240e9b1 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C1... | [
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f32... | 1.639667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(Cc2ccccc2)O3)c1 | ffe180a646bcdd456b224e0797604215defd1fce6dbf15c1dbbd88a2e7034fb8 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C1... | [
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f32... | 1.639 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(Cc2ccccc2)O3)c1 | ffe180a646bcdd456b224e0797604215defd1fce6dbf15c1dbbd88a2e7034fb8 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC... | [
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8... | 1.639 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(=N)N2)C12COC2 | bc3f990e472f6b613d96ae90d067315c2cec0b95ca51968484d8816303952912 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC... | [
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8... | 1.638 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(=N)N2)C12COC2 | bc3f990e472f6b613d96ae90d067315c2cec0b95ca51968484d8816303952912 | [
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)... | [
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fa... | 1.638 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)cn1 | d0073c59c3e6734083e681bc7fc8f87bc9adaeea9da5f643f629a8ad1def0da9 | [
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)... | [
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fa... | 1.636667 |
chembl:1641171 | COc1cnc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)cn1 | d0073c59c3e6734083e681bc7fc8f87bc9adaeea9da5f643f629a8ad1def0da9 | [
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1"
] | [
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef6... | 1.636667 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ncc(Br)cn3)cc2C2(COC(=N)N2)C12COC2 | 1cb731f72657261de506d79651109244a28596c80e93751220488e81b7327044 | [
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1"
] | [
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef6... | 1.636 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ncc(Br)cn3)cc2C2(COC(=N)N2)C12COC2 | 1cb731f72657261de506d79651109244a28596c80e93751220488e81b7327044 | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1"
] | [
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3... | 1.636 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CC2CC2)O3)c1 | 678358f088a26e6114035376ec8e2c972e0015801f4d2f13511d9aff94596356 | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1"
] | [
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3... | 1.636 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CC2CC2)O3)c1 | 678358f088a26e6114035376ec8e2c972e0015801f4d2f13511d9aff94596356 | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1"... | [
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d9... | 1.636 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CCC)O3)c1 | 7aef3c50109a8346a74e2954c4afafc04af57ba289b6621c2c079a4cc2b9f76c | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1"... | [
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d9... | 1.635333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CCC)O3)c1 | 7aef3c50109a8346a74e2954c4afafc04af57ba289b6621c2c079a4cc2b9f76c | [
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc... | [
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823... | 1.635333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | 5555f8d5644945c969f94b2a8b5e71b82c67d2101fb9769e67cc1a974e5910b5 | [
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc... | [
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823... | 1.634667 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2[C@@]2(COC(=N)N2)C12CC2 | 5555f8d5644945c969f94b2a8b5e71b82c67d2101fb9769e67cc1a974e5910b5 | [
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1"
] | [
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84f... | 1.634667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC(Cc1ccccc1)C21COC1 | 50ffe51606d7051d7b24de43ae2b8331d773bf09e5ba155febbf6181b86cf181 | [
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1"
] | [
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84f... | 1.634667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC(Cc1ccccc1)C21COC1 | 50ffe51606d7051d7b24de43ae2b8331d773bf09e5ba155febbf6181b86cf181 | [
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2... | [
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268... | 1.634667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | fbc96b56a6355d8e18d8bbb1d508663d478a8c5a75ba6b5ee4850943fda6aac1 | [
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2... | [
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268... | 1.634667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | fbc96b56a6355d8e18d8bbb1d508663d478a8c5a75ba6b5ee4850943fda6aac1 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2"... | [
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0... | 1.634667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CC)O3)c1 | 3874d7b9346a972c6ced615a28e3b06c277ed4e013ca1c0bda14b6a4a270f36e | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2"... | [
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0... | 1.632333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CC)O3)c1 | 3874d7b9346a972c6ced615a28e3b06c277ed4e013ca1c0bda14b6a4a270f36e | [
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1... | [
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8... | 1.632333 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C2(COC(=N)N2)C12COC2 | d6135eca0937a97a6873225686ea8bb4676674d7cc90236438664688e82b6e93 | [
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1... | [
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8... | 1.631 |
chembl:1641171 | CC1(C)Oc2ccc(NC(=O)c3ccc(F)cn3)cc2C2(COC(=N)N2)C12COC2 | d6135eca0937a97a6873225686ea8bb4676674d7cc90236438664688e82b6e93 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(... | [
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c... | 1.631 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1 | 383371a963894334f1659e24eb51958f9c692ca2909762fd2809cb256d58a12c | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(... | [
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c... | 1.630667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1 | 383371a963894334f1659e24eb51958f9c692ca2909762fd2809cb256d58a12c | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1"
] | [
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbe... | 1.630667 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1 | 8df91b56f08f1278b5be284007b7f3620b41fc7e162d3070189280504bc6ee34 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1"
] | [
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbe... | 1.630333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1 | 8df91b56f08f1278b5be284007b7f3620b41fc7e162d3070189280504bc6ee34 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)... | [
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e7... | 1.630333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CCC(F)(F)F)O3)c1 | 99498eb705687893fd77a7ac724133e4aef253418ec0d092525de53c3c9d5fc6 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)... | [
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e7... | 1.63 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(CCC(F)(F)F)O3)c1 | 99498eb705687893fd77a7ac724133e4aef253418ec0d092525de53c3c9d5fc6 | [
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2"
] | [
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b... | 1.63 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)c1 | 3a60af55d010d8fe841d9edac5f9bbabfafe6c60df39e6b9c4aab42a76c3c72a | [
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2"
] | [
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b... | 1.626333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)c1 | 3a60af55d010d8fe841d9edac5f9bbabfafe6c60df39e6b9c4aab42a76c3c72a | [
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(... | [
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa1395790... | 1.626333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cc(F)cc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | 0e2940464122b5d54895829fa4f866aef0c30fa145e7e76631fbb9aef6571d68 | [
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(... | [
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa1395790... | 1.624333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cc(F)cc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | 0e2940464122b5d54895829fa4f866aef0c30fa145e7e76631fbb9aef6571d68 | [
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br... | [
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4... | 1.624333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | 552b74736d327dd9d3431cd0c7b51c07d3163bfe12c276862b288a65e94ad134 | [
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br... | [
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4... | 1.622333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | 552b74736d327dd9d3431cd0c7b51c07d3163bfe12c276862b288a65e94ad134 | [
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12C... | [
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85e... | 1.622333 |
chembl:1641171 | Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(CC1)CO2 | d483a16ad721023249e29909df216613450e9d9b5d76820c342d0149e47e1235 | [
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12C... | [
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85e... | 1.622333 |
chembl:1641171 | Cc1cc(C#N)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(CC1)CO2 | d483a16ad721023249e29909df216613450e9d9b5d76820c342d0149e47e1235 | [
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1"
... | [
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa... | 1.622333 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ncc(Cl)cc3F)ccc1OCC21CC1 | 7449b9f9df15ccd9aea49c7455f9277473afc2712360d42a51baf03a553a9ada | [
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1"
... | [
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa... | 1.620667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ncc(Cl)cc3F)ccc1OCC21CC1 | 7449b9f9df15ccd9aea49c7455f9277473afc2712360d42a51baf03a553a9ada | [
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(C... | [
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e78... | 1.620667 |
chembl:1641171 | COc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 1c4193382241c40ae49734e01eee5d3f678792337c446e801404d266743d788c | [
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(C... | [
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e78... | 1.619667 |
chembl:1641171 | COc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 1c4193382241c40ae49734e01eee5d3f678792337c446e801404d266743d788c | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"... | [
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a... | 1.619667 |
chembl:1641171 | N#Cc1cnc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)c(Cl)c1 | c28261ace1d260d4910a1822dd3059e53a039cfc8fb61075b8c2e47b18d32e60 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"... | [
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a... | 1.618333 |
chembl:1641171 | N#Cc1cnc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)c(Cl)c1 | c28261ace1d260d4910a1822dd3059e53a039cfc8fb61075b8c2e47b18d32e60 | [
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1"
] | [
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2... | 1.618333 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC1(CCCC1)C21COC1 | 6a39b5dfcb5d8f5435476012bf32e9387d5ad7b8d923795101e52944682c36f3 | [
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1"
] | [
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2... | 1.616667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC1(CCCC1)C21COC1 | 6a39b5dfcb5d8f5435476012bf32e9387d5ad7b8d923795101e52944682c36f3 | [
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1"
] | [
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e697... | 1.616667 |
chembl:1641171 | Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(CC1)CO2 | 7c1af74ca7dcaf9e04f0c09b5a0b146dda60f4c942ac0f5f9534e11625b7a840 | [
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1"
] | [
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e697... | 1.616667 |
chembl:1641171 | Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)C1(COC(=N)N1)C1(CC1)CO2 | 7c1af74ca7dcaf9e04f0c09b5a0b146dda60f4c942ac0f5f9534e11625b7a840 | [
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC2... | [
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89... | 1.616667 |
chembl:1641171 | N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)nc1 | 61afdd826c34b1c724ae472661f0e9081f1fd5bc759a001df0ea55f74fec9f8a | [
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC2... | [
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89... | 1.615667 |
chembl:1641171 | N#Cc1ccc(C(=O)Nc2ccc3c(c2)C2(COC(=N)N2)C2(CC2)CO3)nc1 | 61afdd826c34b1c724ae472661f0e9081f1fd5bc759a001df0ea55f74fec9f8a | [
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@... | [
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd707... | 1.615667 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccnc3F)cc2C2(COC(=N)N2)C12COC2 | afacf178a714fdb4390c44ddf5678ee235257c20647059f1837de3019e007eb3 | [
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@... | [
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd707... | 1.615333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccnc3F)cc2C2(COC(=N)N2)C12COC2 | afacf178a714fdb4390c44ddf5678ee235257c20647059f1837de3019e007eb3 | [
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1... | [
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b31... | 1.615333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(CSC(=N)N2)C2(COC2)CO3)c1 | f14e26c68ee196a317d62cc2184d2ae3e6c4be0a21ade108652bee6462657755 | [
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1... | [
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b31... | 1.615333 |
chembl:1641171 | CC#Cc1cncc(-c2ccc3c(c2)C2(CSC(=N)N2)C2(COC2)CO3)c1 | f14e26c68ee196a317d62cc2184d2ae3e6c4be0a21ade108652bee6462657755 | [
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21"
] | [
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d8... | 1.615333 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1OCC21CC1 | f28b142f75d75149fb3ea348a25df7a964835603908858237ba46fb03db2f86b | [
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21"
] | [
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d8... | 1.614 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1OCC21CC1 | f28b142f75d75149fb3ea348a25df7a964835603908858237ba46fb03db2f86b | [
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1"
] | [
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6... | 1.614 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC(CC1CC1)C21COC1 | dcc24583e184f53d6b140353ab7dadd29a658fd0f17f6ceecbe1075298823933 | [
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1"
] | [
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6... | 1.613667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OC(CC1CC1)C21COC1 | dcc24583e184f53d6b140353ab7dadd29a658fd0f17f6ceecbe1075298823933 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC... | [
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd4157... | 1.613667 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccc(C4CC4)c3)cc2C2(COC(=N)N2)C12COC2 | fb7f03e2c320af4592c05a40b3f3c9bdbe1a1f3f648a41bd4ee46833605389d5 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC... | [
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd4157... | 1.613667 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cccc(C4CC4)c3)cc2C2(COC(=N)N2)C12COC2 | fb7f03e2c320af4592c05a40b3f3c9bdbe1a1f3f648a41bd4ee46833605389d5 | [
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"... | [
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531... | 1.613667 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cncc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | c5fb7c7d0d85d95c695e3dd610343c118cc2902c659e84e77617a7305137a6ae | [
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"... | [
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531... | 1.613333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cncc(Cl)c3)cc2C2(COC(=N)N2)C12COC2 | c5fb7c7d0d85d95c695e3dd610343c118cc2902c659e84e77617a7305137a6ae | [
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"
] | [
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296... | 1.613333 |
chembl:1641171 | CC#Cc1cncc(-c2cc3c(cc2F)OCC2(CC2)C32COC(=N)N2)c1 | 7486833d892838c41fac75bc4aaf54ca6653d662d750e5d88bcb898fbc4fffd2 | [
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2"
] | [
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296... | 1.613333 |
chembl:1641171 | CC#Cc1cncc(-c2cc3c(cc2F)OCC2(CC2)C32COC(=N)N2)c1 | 7486833d892838c41fac75bc4aaf54ca6653d662d750e5d88bcb898fbc4fffd2 | [
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1"
] | [
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d22... | 1.613333 |
chembl:1641171 | COc1cccc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 9092821daf527eeff61ae059170213007265e3d87ecbd8957b4515e455fe8b01 | [
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1"
] | [
"52b46cdd4955117e60a4665e00892166ef69d6908204bbbdbdae73bd5c17f9d6",
"3ffed8e5da653d9469ec550b7ff612921d808afc1a6a07cc7f605f981104ad6f",
"24ed7cf959ebc367a9719389e122769d85ed7d7e7d7bcdd8255b27b5711d8fec",
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d22... | 1.613333 |
chembl:1641171 | COc1cccc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 9092821daf527eeff61ae059170213007265e3d87ecbd8957b4515e455fe8b01 | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C1... | [
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f32... | 1.613333 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cncnc3)cc2C2(CSC(=N)N2)C12COC2 | 6108d7305943c2999b879e61715f6dfbc5699430f7b5f91598805cbb1fcdd46a | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C1... | [
"92b17507988c9b76b6b9d7a78566a8edbc3e901326d11c1e9c552b7a2d737553",
"b661beadd28aa7156dfd1bd2d4ab6a90ed6ed7d2f06b3bee0568cb7862e81b31",
"66bcba0078444fd301d927e10c5c0e360fa7a874ca7d3271ea45c7b5aa2a697c",
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f32... | 1.613 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cncnc3)cc2C2(CSC(=N)N2)C12COC2 | 6108d7305943c2999b879e61715f6dfbc5699430f7b5f91598805cbb1fcdd46a | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC... | [
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8... | 1.613 |
chembl:1641171 | C#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1 | ce7a1a03b52e2042d4abc05f9cc9aabe70bf4645722432cc071bec0a08d8e40b | [
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1",
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC... | [
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d94e604b7225b1cb1ca4976d483feda",
"1723a7f632ceb19cd6350496148b2cd415714fa198723bcbd7ba1b2928064341",
"bab1ef6b5ea5b40d95e00867e3b06638e782413ce9aa2a0b7397a3fc36bd7843",
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8... | 1.609667 |
chembl:1641171 | C#Cc1cncc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1 | ce7a1a03b52e2042d4abc05f9cc9aabe70bf4645722432cc071bec0a08d8e40b | [
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)... | [
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fa... | 1.609667 |
chembl:1641171 | N=C1NC2(CO1)c1cc(Nc3ncccc3Cl)ccc1OC1(CCC1)C21COC1 | 38b41dc24aead9add5b21797c8b89a66999a8e56ddee9f3b0a5b8721e65335ec | [
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc1cnnc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)... | [
"913274de07837659b5b62d68292e0408823334c60e926b2225ca151491f6f7f6",
"61522de51a80bb9e7e20264e363b229a531227a5c44e67fca7084b3b8010e7c7",
"04b7b639c03057ada07849985c52280664a87c165cfc0d8e98c11761060b233a",
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fa... | 1.607333 |
chembl:1641171 | N=C1NC2(CO1)c1cc(Nc3ncccc3Cl)ccc1OC1(CCC1)C21COC1 | 38b41dc24aead9add5b21797c8b89a66999a8e56ddee9f3b0a5b8721e65335ec | [
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1"
] | [
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef6... | 1.607333 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ncc(Br)cn3)ccc1OCC21CC1 | 93f83439147779552143a5bbdf6df997b139eb6fdfb60d70e70e761f29ab1bed | [
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1",
"C[C@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)c(F)cc1OCC21CC1",
"Cc1cccc(CCc2ccc3c(c2)C2(COC(=N)N2)C2(COC2)CO3)c1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC1(CCC1)C21COC1"
] | [
"ad99f8d3edbcf3e48895002c87049cee84fcb26abc1faa117ab00142d5542a3f",
"075c90108e20f3bbc063f8f5e0499665296832d9d8ca18800a6818a709c10b79",
"9cb4e7fc91a5f34f81d7a474ec2cffdd8d2cf03a4d32d4133a89e98468950bb7",
"1cf95a4fdea269e27142d3d17228c7a8cbeac59e9fb462c4f4ee8dcf64dc9a26",
"52b46cdd4955117e60a4665e00892166ef6... | 1.607 |
chembl:1641171 | N=C1NC2(CO1)c1cc(NC(=O)c3ncc(Br)cn3)ccc1OCC21CC1 | 93f83439147779552143a5bbdf6df997b139eb6fdfb60d70e70e761f29ab1bed | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1"
] | [
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3... | 1.607 |
chembl:1641171 | Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 2c0a5ccb2eb753fd1f39d99ee835c6ee0530bd186e7768100c53e00a5434b3ec | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)c2cccc(F)c21",
"CC(C)CC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"CCCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCC1",
"COCc1cnn(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C2(CCC2)O3)c1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21COC1"
] | [
"2755ed05abb05f30523096e895349d19268b26cdaf0a9374e48b0e453d01852b",
"95c495562b6633d273b62cbcb8686d66d2273398866a5c1e694f868be2039297",
"294a914897a09c641d1fb2f738075f3e6970287f9fcd42a259dd14e945026d4e",
"7c4e79f7b25b8aac2289b165ef47b70a6e72b9a5223d13eb41c738dc3feadf16",
"92b17507988c9b76b6b9d7a78566a8edbc3... | 1.607 |
chembl:1641171 | Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(=N)N2)C2(COC2)C(C)(C)O3)c1 | 2c0a5ccb2eb753fd1f39d99ee835c6ee0530bd186e7768100c53e00a5434b3ec | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1"... | [
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d9... | 1.607 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cc(F)cc(F)c3)cc2C2(COC(=N)N2)C12COC2 | 1de38cc815b0b41aee10c7fd2ce01d03acd0a0e82fc1fec572e7effa436837bd | [
"N=C1NC2(c3cc(Br)ccc3OCC23CC3)C(F)(F)CO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(CCC(F)(F)F)C21COC1",
"CC1(C)Oc2ccc(Br)cc2C2(CSC(=N)N2)C12COC2",
"CC1(C)Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC(F)(F)C1",
"CCC1Oc2ccc(Br)cc2C2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(C3=CCOCC3)ccc1OCC21COC1"... | [
"caac4d727d5a21b6705d7cb1544656e08b0850cedcb6c379e9d806df6c93233a",
"69f02780b1536dcbba8a8e8d4c57b020f3288af6c4c8fa0c1a68bf9583ec6a71",
"bca8bb8c9c8f1bf04b3cef5ed1cd892bb89a59b5a370931f09d83ac14ec742c4",
"a091f4415a0fc96b93c9bd9be453f30842b7c593d3815409a30031313ad6fd17",
"7e1ecb02d4ca7c69ad788d4cc3b002ff9d9... | 1.607 |
chembl:1641171 | CC1(C)Oc2ccc(-c3cc(F)cc(F)c3)cc2C2(COC(=N)N2)C12COC2 | 1de38cc815b0b41aee10c7fd2ce01d03acd0a0e82fc1fec572e7effa436837bd | [
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc... | [
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823... | 1.607 |
chembl:1641171 | CC(C)CC1Oc2ccc(-c3cncnc3)cc2C2(COC(=N)N2)C12COC2 | 66500fd435a09717f661256d197b1cf9c018e9cd19fa0a1a99a7316d935966f2 | [
"Cc1ncccc1-c1ccc2c(c1)C1(COC(=N)N1)C1(COC1)C1(CCC1)O2",
"COCCCc1ccc2c(c1)C1(COC(=N)N1)C1(COC1)CO2",
"N=C1NC2(CO1)c1cc(Br)ccc1OC(C1CC1)C21COC1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CC1",
"CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@]2(COC(=N)N2)C12COC2",
"N=C1NC2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1",
"Cc... | [
"f83ee7a74ec508f5fe05114afb69610def8da702222020f51f7c0af27af8f1a3",
"90b2fb5222bd111fb1384ad6412a528dcd8de0a1872109af7f663b8de3fe815e",
"64c760835b689af3b8a851082aa676fd7072bcacc1d5e4585cddbf0b109be520",
"a0090012ef37dae1a978550e54fa13957905661c7d76a90860b5edd7d80a66c4",
"913274de07837659b5b62d68292e0408823... | 1.606667 |
chembl:1641171 | CC(C)CC1Oc2ccc(-c3cncnc3)cc2C2(COC(=N)N2)C12COC2 | 66500fd435a09717f661256d197b1cf9c018e9cd19fa0a1a99a7316d935966f2 | [
"C[C@@H]1Oc2ccc(Br)cc2[C@@]2(COC(=N)N2)C12COC2",
"N=C1NC2(c3cc(-c4cncnc4)ccc3OCC23CC3)C(F)(F)CS1",
"N=C1NC2(CO1)c1cc(-c3cncnc3)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Br)ccc1OCC21CCCO1",
"N=C1NC2(CO1)c1cc(Nc3ccccn3)ccc1OCC21COC1",
"N=C1NC2(CS1)c1cc(Br)ccc1OCC21COC1",
"N=C1COCC2(N1)c1cc(Br)ccc1OCC21CC1"
] | [
"0abf9212b2ef2e2d27fd0640c96370e6f5c7a643efeeb122943b80625f3e5c7e",
"d7a617719c4dc2fd4dfc6693ec6de54e7fac98e70eafcc492383dccbfbba0a59",
"5aa0217de5007dad685abcd23deea9a6b3178fa837b50f12c597d76ceb80e5c7",
"fa39ad7488b34ea094d12a2924d21aee7e4976f02d2d3bf3901fbb3060efc4fc",
"ad99f8d3edbcf3e48895002c87049cee84f... | 1.606667 |
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