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:1527648 | Cc1nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C)c1C | 28f1c54ce992e206e61826b281227fbac306303d5249d10cc22f0e5ccb6b3c52 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
... | [
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889d... | 1.668333 |
chembl:1527648 | Cc1nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C)c1C | 28f1c54ce992e206e61826b281227fbac306303d5249d10cc22f0e5ccb6b3c52 | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"... | [
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368... | 1.668333 |
chembl:1527648 | Cc1ccc(-c2ccccc2C(=O)N2CCC3CN(c4cnc5ccccc5n4)C3C2)cc1 | e36a5f0a7fb49ca2d63a4d852c42bcaea2028140fc94e1d1cd0c7a14a39b5254 | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"... | [
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368... | 1.666667 |
chembl:1527648 | Cc1ccc(-c2ccccc2C(=O)N2CCC3CN(c4cnc5ccccc5n4)C3C2)cc1 | e36a5f0a7fb49ca2d63a4d852c42bcaea2028140fc94e1d1cd0c7a14a39b5254 | [
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4... | [
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db... | 1.666667 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3nccc(-c4ccccc4)n3)C2C1 | a2b8d39af7129dafbac7bb9a36d175eee997ec3c0744dc9ab385fc95617580b5 | [
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4... | [
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db... | 1.663667 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3nccc(-c4ccccc4)n3)C2C1 | a2b8d39af7129dafbac7bb9a36d175eee997ec3c0744dc9ab385fc95617580b5 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
... | [
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bba... | 1.663667 |
chembl:1527648 | O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 442673387af9fcbf9e58915f70957f62075667b7105d70c927304dd3c1e99f31 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
... | [
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bba... | 1.663 |
chembl:1527648 | O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 442673387af9fcbf9e58915f70957f62075667b7105d70c927304dd3c1e99f31 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)... | [
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a0851... | 1.663 |
chembl:1527648 | O=C(c1cccc(F)c1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 284a423293df6d0af2b4b74770420c3689cb0442e46daaa89f73603ab5f449ec | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)... | [
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a0851... | 1.663 |
chembl:1527648 | O=C(c1cccc(F)c1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 284a423293df6d0af2b4b74770420c3689cb0442e46daaa89f73603ab5f449ec | [
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@... | [
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c59... | 1.663 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | f9dcd60eb75469961d1b74978463869ba914e44680e36ba266aae968bac26da1 | [
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@... | [
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c59... | 1.662333 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | f9dcd60eb75469961d1b74978463869ba914e44680e36ba266aae968bac26da1 | [
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(... | [
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c... | 1.662333 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 5603f47596e0b7b1ceed32613a385fd758cc145c96791c39e907378d3761999a | [
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(... | [
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c... | 1.658333 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 5603f47596e0b7b1ceed32613a385fd758cc145c96791c39e907378d3761999a | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)... | [
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b... | 1.658333 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | f65fd65d583812a5b729241f504b5d040740ad0dfcb98c2797ebb42537ec0db6 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)... | [
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b... | 1.658333 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | f65fd65d583812a5b729241f504b5d040740ad0dfcb98c2797ebb42537ec0db6 | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]... | [
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9... | 1.658333 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 4cec406ffe994b5bb235639af53e06b6f5133559237a17d9dd7bb3ae570897eb | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]... | [
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9... | 1.657667 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | 4cec406ffe994b5bb235639af53e06b6f5133559237a17d9dd7bb3ae570897eb | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
... | [
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907dae... | 1.657667 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | c46288d82236e2ffe55f57ee02c610c0f1664bb8d85f31c1f362ce5772c12bed | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
... | [
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907dae... | 1.655333 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | c46288d82236e2ffe55f57ee02c610c0f1664bb8d85f31c1f362ce5772c12bed | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br... | [
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d30... | 1.655333 |
chembl:1527648 | O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | 5b24a92677f0a7c9d9c8a0523d8121a4e0e95241c3ae32b30e2fb350313eb8f2 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br... | [
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d30... | 1.654 |
chembl:1527648 | O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | 5b24a92677f0a7c9d9c8a0523d8121a4e0e95241c3ae32b30e2fb350313eb8f2 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[... | [
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad71... | 1.654 |
chembl:1527648 | CCOc1ccc2ccccc2c1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1 | fa51fed70c7e8982d192edae2de1ad6047cbcded34d0fda943cad02697923a65 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[... | [
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad71... | 1.653667 |
chembl:1527648 | CCOc1ccc2ccccc2c1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1 | fa51fed70c7e8982d192edae2de1ad6047cbcded34d0fda943cad02697923a65 | [
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n... | [
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca... | 1.653667 |
chembl:1527648 | CN(C)c1nc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)cc(C(F)(F)F)n1 | b8d15d61742726698a0d51a28f7b2d987489f47924128c2ec453e30ce8fc76bc | [
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n... | [
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca... | 1.652667 |
chembl:1527648 | CN(C)c1nc(N2CC3CCN(C(=O)c4cc(F)ccc4-n4nccn4)CC32)cc(C(F)(F)F)n1 | b8d15d61742726698a0d51a28f7b2d987489f47924128c2ec453e30ce8fc76bc | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nc... | [
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894... | 1.652667 |
chembl:1527648 | O=C(c1cc(F)ccc1-c1ncccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | e35feff8e558eeefca22e011168f6c6a33d2306270939c54562914473a6e0eeb | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nc... | [
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894... | 1.652667 |
chembl:1527648 | O=C(c1cc(F)ccc1-c1ncccn1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | e35feff8e558eeefca22e011168f6c6a33d2306270939c54562914473a6e0eeb | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"... | [
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aec... | 1.652667 |
chembl:1527648 | Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1 | 3d9e5719168866690665f8555599ac4cadd32caa2f586138a6e22628ca192057 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"... | [
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aec... | 1.651 |
chembl:1527648 | Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1 | 3d9e5719168866690665f8555599ac4cadd32caa2f586138a6e22628ca192057 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3... | [
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819b... | 1.651 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 | 0432da80e1b83df07c315e41f47f93a555cf288da97d0b27c1843c9926860b42 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3... | [
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819b... | 1.650333 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 | 0432da80e1b83df07c315e41f47f93a555cf288da97d0b27c1843c9926860b42 | [
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[... | [
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d89... | 1.650333 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1 | 467cf951420feecd6e5d2122338ee25971a74b283fb5f30dd5641feb7ac13ca4 | [
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[... | [
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d89... | 1.648667 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccco4)CC32)n1 | 467cf951420feecd6e5d2122338ee25971a74b283fb5f30dd5641feb7ac13ca4 | [
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d... | 1.648667 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4cccs4)CC32)n1 | 101fdb85bd85ce22ef2c0ffa2dcc1fbe2f9d57c000d920f7d11fabdefd839474 | [
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d... | 1.648 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4cccs4)CC32)n1 | 101fdb85bd85ce22ef2c0ffa2dcc1fbe2f9d57c000d920f7d11fabdefd839474 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3... | [
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7... | 1.648 |
chembl:1527648 | CN(C)c1nc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)cc(C(F)(F)F)n1 | eb67d9b1e96ad19b156cd964f9a7d5b497f77e710bd3645e634fef1199efa41f | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]3... | [
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7... | 1.645333 |
chembl:1527648 | CN(C)c1nc(N2CC3CCN(C(=O)c4ccc(F)cc4-n4nccn4)CC32)cc(C(F)(F)F)n1 | eb67d9b1e96ad19b156cd964f9a7d5b497f77e710bd3645e634fef1199efa41f | [
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
... | [
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64... | 1.645333 |
chembl:1527648 | O=C(c1ccccc1Br)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | ce1554253764ff3828144ad5d9e4f1e2455ca99532cf483d4400f61a282af595 | [
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
... | [
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64... | 1.645333 |
chembl:1527648 | O=C(c1ccccc1Br)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | ce1554253764ff3828144ad5d9e4f1e2455ca99532cf483d4400f61a282af595 | [
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"... | [
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308ff... | 1.645333 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | c242b1a7bca370e88fb635f4db57586664a0a31298ea5d9378782925d84835e3 | [
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"... | [
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308ff... | 1.643 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | c242b1a7bca370e88fb635f4db57586664a0a31298ea5d9378782925d84835e3 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cnc... | [
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae... | 1.643 |
chembl:1527648 | O=C(c1cccc(F)c1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | a23afc0981d68cfd4781ccca3c8dabe5d4a80842583c1f480b05f70471d7977c | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cnc... | [
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae... | 1.642333 |
chembl:1527648 | O=C(c1cccc(F)c1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | a23afc0981d68cfd4781ccca3c8dabe5d4a80842583c1f480b05f70471d7977c | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1... | [
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720... | 1.642333 |
chembl:1527648 | O=C(c1ccccc1-c1cccnc1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 8163262d8cc0514e9cdfa20fab39a737a2f70420ddd9f0842079070d4bb67913 | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1... | [
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720... | 1.642333 |
chembl:1527648 | O=C(c1ccccc1-c1cccnc1)N1CCC2CN(c3cnc4ccccc4n3)C2C1 | 8163262d8cc0514e9cdfa20fab39a737a2f70420ddd9f0842079070d4bb67913 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1"... | [
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a4730716... | 1.642333 |
chembl:1527648 | Cc1nc(C(=O)N2CC3CN(c4nccc(-c5ccccc5)n4)C3C2)c(-c2ccccc2F)s1 | cc2685dd0df89128d8d24f05a64a147f9ee57f62abfe1dda559194419dfb5804 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1"... | [
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a4730716... | 1.641 |
chembl:1527648 | Cc1nc(C(=O)N2CC3CN(c4nccc(-c5ccccc5)n4)C3C2)c(-c2ccccc2F)s1 | cc2685dd0df89128d8d24f05a64a147f9ee57f62abfe1dda559194419dfb5804 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8... | 1.641 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CC2CN(c3cnc4ccccc4n3)C2C1 | 1681a3ba2afd78783398bb1e24a76d2e5555c14e0af8c17049272b70910092c4 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8... | 1.639667 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1CC2CN(c3cnc4ccccc4n3)C2C1 | 1681a3ba2afd78783398bb1e24a76d2e5555c14e0af8c17049272b70910092c4 | [
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N... | [
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c7... | 1.639667 |
chembl:1527648 | Cc1cc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)nc(C(F)(F)F)n1 | 86184a9c5448975f14780dc13831f359e4105f273d60e169c23b5200c366e388 | [
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N... | [
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c7... | 1.639333 |
chembl:1527648 | Cc1cc(N2CC3CCN(C(=O)c4ccccc4-n4nccn4)CC32)nc(C(F)(F)F)n1 | 86184a9c5448975f14780dc13831f359e4105f273d60e169c23b5200c366e388 | [
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C... | [
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bd... | 1.639333 |
chembl:1527648 | O=C(c1ccc(F)cc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | a9794b7b564fd84072752a5b215bbc08582c4e375f0fe59d3f3cb240d8f70983 | [
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C... | [
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7144618f72abb2bd9960bac87aaa17",
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bd... | 1.638 |
chembl:1527648 | O=C(c1ccc(F)cc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1 | a9794b7b564fd84072752a5b215bbc08582c4e375f0fe59d3f3cb240d8f70983 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@... | [
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2... | 1.638 |
chembl:1527648 | Cc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nccc(-c5ccccc5)n4)C3C2)c1 | 0dde27b4be817e84991c52c65ed58f293198596adca4adb432e4676ac4cdc5ec | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@... | [
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b9720d848a19ee46f434a2ca10c656",
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2... | 1.638 |
chembl:1527648 | Cc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nccc(-c5ccccc5)n4)C3C2)c1 | 0dde27b4be817e84991c52c65ed58f293198596adca4adb432e4676ac4cdc5ec | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"C... | [
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c... | 1.638 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4nccn4)C[C@@H]32)n1 | a1e4f7dc72573ad7f0d5f7cce023b4bcc0679ba3fc5a09d3aae2c972394a876a | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)n1",
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"C... | [
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38ad10cb738fa50f035bd85a753a87db",
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c... | 1.637333 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4nccn4)C[C@@H]32)n1 | a1e4f7dc72573ad7f0d5f7cce023b4bcc0679ba3fc5a09d3aae2c972394a876a | [
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1e... | 1.637333 |
chembl:1527648 | Cc1cc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)nc(C)n1 | 1e9e14ff0c380e0de686abe90f4f037cb4ce9a7ea66ca2173b7b5e964841e264 | [
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5ncccc45)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H... | [
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f8adf3905e4ae791f8bf9256f6f8aa",
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1e... | 1.637333 |
chembl:1527648 | Cc1cc(N2CC3CCN(C(=O)c4c(F)cccc4-n4nccn4)CC32)nc(C)n1 | 1e9e14ff0c380e0de686abe90f4f037cb4ce9a7ea66ca2173b7b5e964841e264 | [
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@... | [
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84... | 1.637333 |
chembl:1527648 | Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1 | 3a4e7244ef262295b785bb5870a9ff13b5972edb219d9a845d653278befa264c | [
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2ccnn2)n1",
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@... | [
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d02124627183c6bafaac98463d966fd9fe6e2ab",
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84... | 1.636333 |
chembl:1527648 | Cc1ccc(-c2ncccn2)c(C(=O)N2CCC3CN(c4nc(C)cc(C)n4)C3C2)c1 | 3a4e7244ef262295b785bb5870a9ff13b5972edb219d9a845d653278befa264c | [
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2... | [
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109... | 1.636333 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3nc4ccccc4o3)C2C1 | 1c78842a0a77f91a8dc135b4630face492f6d3ab067aa061daad1e81a2d49507 | [
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2... | [
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad70c8ce90a5f579310f752645fcefe",
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109... | 1.636333 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CCC2CN(c3nc4ccccc4o3)C2C1 | 1c78842a0a77f91a8dc135b4630face492f6d3ab067aa061daad1e81a2d49507 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4n... | [
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7... | 1.636333 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4cc[nH]n4)C[C@@H]32)n1 | b7d85936339bedf9c80a1876c7920ae1adb06b31cde1779ef4ca963975bfeeb6 | [
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3c(F)cccc3-n3nccn3)C[C@@H]21",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4n... | [
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366bc28aeb9681b9f2b5dbfd103fd1dfb",
"c3c6f5b41d82523ae89028547453d22c894c80fc5d5f68efc33df4765b29a7ad",
"439746e3f4976b40737c8a215ee9ee535e7... | 1.635333 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4cc[nH]n4)C[C@@H]32)n1 | b7d85936339bedf9c80a1876c7920ae1adb06b31cde1779ef4ca963975bfeeb6 | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc... | [
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b... | 1.635333 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccccc4)CC32)n1 | 2ca24fe07f147089ba84bd1695573839483ab56d37a32a5774ace4b0c1b11017 | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c[nH]nc4-c4ccccc4)C[C@@H]32)n1",
"Cc... | [
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06b5c7b6ab37085a7b572186cb263b1",
"7e0e1eea39812f6e3ad343d21b900e44aecf80641eb8cb27440a1e4763c48fd1",
"1f73877ecb6db103b5c77b4b256ed566a5b... | 1.634 |
chembl:1527648 | Cc1cc(C)nc(N2CC3CCN(C(=O)c4ccccc4-c4ccccc4)CC32)n1 | 2ca24fe07f147089ba84bd1695573839483ab56d37a32a5774ace4b0c1b11017 | [
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)... | [
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38a... | 1.634 |
chembl:1527648 | O=C(c1ccc(F)cc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | c2c9d6a3e8cfb6d7be550aba1b539ad01317f8bd97040ad6997885514de64483 | [
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn3)C[C@@H]21",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC32)... | [
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025316b3ec843b4b0f686d1a89256289",
"3f0d9a5a8c9283ef088148f8520c80c819bcff4d2d05428094f0f7d2ae0a1949",
"9cb06444cbfdf5d682219b33fa7e002b38a... | 1.633333 |
chembl:1527648 | O=C(c1ccc(F)cc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 | c2c9d6a3e8cfb6d7be550aba1b539ad01317f8bd97040ad6997885514de64483 | [
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5n... | [
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f... | 1.633333 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 65877605653e0dd66901c9f2f2fca96ba59fcb6e678734756dadff64a018b6ae | [
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4CC4)ncn3)[C@H]2C1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccnc5n... | [
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee018779ab125e582becc5d69e536017",
"31b3165e0e80b53e6773e47d7a53fa07d896db683498cae809eedf05b99c089f",
"975cba9704d5f5c88dce43ea8e8fe920d7f... | 1.631333 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 65877605653e0dd66901c9f2f2fca96ba59fcb6e678734756dadff64a018b6ae | [
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c... | [
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d021246271... | 1.631333 |
chembl:1527648 | Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]32)nc(C(F)(F)F)n1 | b5530447e476b498da319a65393a417b98168697b1de44bf5c701520c41385f9 | [
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)c... | [
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97c2cc97007ca2488be6b44f8aa62a0",
"ae964369849519a76db813de0a0f9f9fd9d223201250aa1b60c0cdd1d6d60761",
"ed9c99d9a6b744938ae240d44d021246271... | 1.630333 |
chembl:1527648 | Cc1cc(N2C[C@@H]3CCN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]32)nc(C(F)(F)F)n1 | b5530447e476b498da319a65393a417b98168697b1de44bf5c701520c41385f9 | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
... | [
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad... | 1.630333 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc5c4-c4ccccc4C5)C[C@@H]32)n1 | 759557252b3ebd2e212f68c56eb50615d129a56c8a188525192b26f123306eba | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C1",
"Nc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc(N)n1",
"COc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
... | [
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c555d51f378b6bef1b923e1dbfce96",
"361294c9b49cb2f65faf90fde91cd5b6ef7a5cd77bd1fac923c6943b43399e10",
"579918c0d8545a9a455bb68caf6adb8adad... | 1.630333 |
chembl:1527648 | Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc5c4-c4ccccc4C5)C[C@@H]32)n1 | 759557252b3ebd2e212f68c56eb50615d129a56c8a188525192b26f123306eba | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
... | [
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366b... | 1.630333 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 8af0b5310222b05d7b431e2024265910076b443a3cf07217d7d8b3ea298ba11e | [
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(-c5ccccc5)noc4C)C[C@@H]32)n1",
"CN(C)c1ccnc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1",
... | [
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889da5c136a553bafad3e693bc9ff5038",
"e37d769442b2c75a110d664a165bb729c64f1747c81f3fb2f6b3fb7dbff3896e",
"afb5e741635f207f66e5a86069af250366b... | 1.63 |
chembl:1527648 | O=C(c1ccccc1-n1nccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 8af0b5310222b05d7b431e2024265910076b443a3cf07217d7d8b3ea298ba11e | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cn... | [
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06... | 1.63 |
chembl:1527648 | COc1cccc(CO)c1C(=O)N1CCC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 98ec68d0d2c88525f2ffccfb138898c7953bd0f0e6c5481339c9476620ab1595 | [
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4-c4ccccc4)CC32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3ccc(F)cc3-n3nccn3)C[C@@H]21",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4ccnn4)C[C@@H]32)n1",
"Cc1cn... | [
"eda32be2d15af1cd0530f8f8c2a04cc625b21c2534d12909bcc559882e25543e",
"17a19735dbfb9a057790303e1eb262e26bdcf4dba32a63355b94ca85a666bf05",
"2687ed80e83e960c590b871330685788368d40463a44ee0953c842d534e25941",
"be84146ac18dd2ba4159989f090c7c308fff297ed70bafb19976e48522c7469d",
"664f24190aaffdf2b9ebedeaccbc1bfcd06... | 1.629 |
chembl:1527648 | COc1cccc(CO)c1C(=O)N1CCC2CN(c3nccc(-c4ccccc4)n3)C2C1 | 98ec68d0d2c88525f2ffccfb138898c7953bd0f0e6c5481339c9476620ab1595 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn... | [
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025... | 1.629 |
chembl:1527648 | Cc1ccc(C)c(S(=O)(=O)N2CCC3CN(c4nccc(-c5ccccc5)n4)C3C2)c1 | 5f617bc7e1e95c75584f5ab256a111904e0e1ba0d32ad2e8e8c391ac0402a706 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4-n4nccn4)C[C@@H]32)n1",
"COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(N(C)C)ccn4)[C@H]3C2)c1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4cncnc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cccc(F)c3-n3nccn... | [
"153a99e8c774105d4a33fee1418eac6edb9e59c97bd09181d606d7d3f8c18e60",
"1543582879fbb18f6d5f16f796b183927e2f500d72ce6e113a9233c7f1352205",
"bb9a5dc2a85c260e381ace85999fe2658db1c865910677e18b32be2120cd7ebf",
"5669ca74117a3ee98ff8f098b5774d4c6ae27fe147f8631b82db4252b60e773b",
"c71e53a942585e7788f115b910ac4bb3025... | 1.628 |
chembl:1527648 | Cc1ccc(C)c(S(=O)(=O)N2CCC3CN(c4nccc(-c5ccccc5)n4)C3C2)c1 | 5f617bc7e1e95c75584f5ab256a111904e0e1ba0d32ad2e8e8c391ac0402a706 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4... | [
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee0... | 1.628 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CC2CN(c3cnc4ccccc4n3)C2C1 | 42639e5e9d5addb494f79314ddc55de1f9bac683674dc9b6d26580d9f246cb14 | [
"Cc1cncc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)n1",
"Cc1ccnc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1",
"Cc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)ncn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccc(C(F)(F)F)nc4-n4ccnn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cc(NC4... | [
"f6f5ede99af0c3dd6b4c54d3a5857907daedadaa062b3afa456dfb04902c8b48",
"553cd51bd3dd2951db991c08c9e0da22c0c55e5c885ad18798e8be2625688bd6",
"fcc553e0b1b2846ea889abfad6b55479bbad398613f410ffd2da3ddc6f0faba8",
"d6a59ea0d162e3bb3965533c480e21e3720d2317a2b6346274f10c98f629efb8",
"97de92830d3fe5789b0b5df85b0663bfee0... | 1.628 |
chembl:1527648 | O=C(c1ccccc1-c1ccccc1)N1CC2CN(c3cnc4ccccc4n3)C2C1 | 42639e5e9d5addb494f79314ddc55de1f9bac683674dc9b6d26580d9f246cb14 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc... | [
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97... | 1.628 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cccc(C(F)(F)F)n3)[C@H]2C1 | 914fe2a30eadc27f453bc4f70a1270485a7679ea9d5d7fecd3cdd228e92434e6 | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1",
"Cc1nc(N)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"Cc1cnc(N2C[C@@H]3CCN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@@H]32)cn1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cnoc4-c4ccccc4)C[C@@H]32)n1",
"CNc1cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)nc... | [
"d1183ed8dfbe6aa9899ea8f91884a9c9d302ffb48d00e66f0080ef45b5e4dc38",
"8c4aaa92ae2193dabc21409b0facee76b1eb0617ea6b1a051bdb9c6abef4acaf",
"99a4ba2c968a420d5074bb4f71dbe0a085134aaf37a2694c4a2ceb6162eaa664",
"32fe36b92deb5f16a8664d76565a473071631f570e2651e5718c6687d01eaf55",
"357a62e30b6155ec9a7129b47cf2512ff97... | 1.627667 |
chembl:1527648 | O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cccc(C(F)(F)F)n3)[C@H]2C1 | 914fe2a30eadc27f453bc4f70a1270485a7679ea9d5d7fecd3cdd228e92434e6 | [
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C... | [
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c... | 1.627667 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1 | d50b180ad82651a54b347471c5d4fd9d5bb07cf53d324def96d9d395556c584b | [
"COc1cnc(C)nc1C(=O)N1CC[C@H]2CN(c3nc(C)cc(C)n3)[C@H]2C1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1",
"Cc1nccnc1N1C[C@@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@@H]21",
"CNc1nc(C)cc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)C1CC[C@H]2CN(c3cnnc(Cl)c3)[C@H]2C... | [
"500ae9f1da246b64ff916df4e30be23ad713d50f8456edc6b1dbcfcf99cb5601",
"9958f4d08227b1cb25e629ff7567e5bed84883ca8aff1f9a9006daa24f15c1f3",
"e719632d6f893483c73c46a3473aa4b2c591a3ea0f3e31405ab3359814fd99a4",
"8dbb413436e2ff2c20b594bd231fc3390b8ccb7c718a2c55f2795905e0c06f9c",
"30a88e0fe187cb69d1eb02dde1f17d3677c... | 1.627 |
chembl:1527648 | O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1 | d50b180ad82651a54b347471c5d4fd9d5bb07cf53d324def96d9d395556c584b | [
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1",
"O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1",
"Cc1ccnc(N2CC3CN(C(=O)c4ccccc4Br)CC32)n1",
"Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccnc4C(F)(F)F)C[C@@H]32)n1",
"COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1",
... | [
"3535a2ca3a0df731670bbba485309a2efca5cae74e3c85b7e5770532be821c81",
"648d45f474e27f803ffe4d7b13b469a9109782e764447c97a8d8b32aa1652298",
"cc7d06c37ab214552e11cd7a9b0d5bfce6c3d3dc0e295c7d72ff8609ab647b84",
"e01f8720b5a2909f86b99d392d42ebf77c761cae7721859aca01bae5be3c4417",
"50fa83c2c063f9b24228b9c3a252cdf889d... | 1.627 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C)c1Cl | cb3912c87f1ca3f2b9ef0615bb7e91e4e16c81fda524e5fb91d90b394acdf8f1 | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4-c4ccnn4C4CCCCO4)CC3C2)n1",
"COc1cc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)cc1OC",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)CC3C2)[nH]1",
"O=S(=O)(c1ccccc1-c1ccccc1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4Br)CC3C2)n1",
"Cc1cc(C)nc(... | [
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f47... | 1.692333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C)c1Cl | cb3912c87f1ca3f2b9ef0615bb7e91e4e16c81fda524e5fb91d90b394acdf8f1 | [
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=O)N2CC3CN(c4nccc(C)n4)CC3C2)c(OC)c1",
"COc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1-n1ccnn1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cnccc4-n4ccnn4)CC3C2)n1",
"Cc1ccoc1C(=O)N1CC2CN(... | [
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c... | 1.692333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc(C)c1Cl | 90baa670be4f5163f9d58b5aeb77d6f59c14e17e26d0f8aeb3416f6b35c10b0e | [
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=O)N2CC3CN(c4nccc(C)n4)CC3C2)c(OC)c1",
"COc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1-n1ccnn1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cnccc4-n4ccnn4)CC3C2)n1",
"Cc1ccoc1C(=O)N1CC2CN(... | [
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c... | 1.688333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc(C)c1Cl | 90baa670be4f5163f9d58b5aeb77d6f59c14e17e26d0f8aeb3416f6b35c10b0e | [
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"O=C(O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F",
"COc1ccc(C(C)(C)C)cc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4ccnn4)CC3C2)n1",
"COc1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4o... | [
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4... | 1.688333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C)c1C | 4438523d3b006fdc3ab3bc8873d7d3de3882c64345420ce5cd8256708ef5afd8 | [
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"O=C(O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F",
"COc1ccc(C(C)(C)C)cc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4ccnn4)CC3C2)n1",
"COc1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4o... | [
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4... | 1.688333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc(C)c1C | 4438523d3b006fdc3ab3bc8873d7d3de3882c64345420ce5cd8256708ef5afd8 | [
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)[nH]1",
"CCCOc1ncccc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4-c4ccnn4C4CCCCO4)CC3C2)n1",
"COc1cc(C(=O)N2CC... | [
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe... | 1.688333 |
chembl:1528075 | Cc1noc(-c2ccccc2C(=O)N2CC3CN(c4nc(C)c(Cl)c(C)n4)CC3C2)n1 | e72ea6e5156126e9d64fcd956aebab5667ce755dce6d1aa7ef931b5dc1865afc | [
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)[nH]1",
"CCCOc1ncccc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4-c4ccnn4C4CCCCO4)CC3C2)n1",
"COc1cc(C(=O)N2CC... | [
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe... | 1.685 |
chembl:1528075 | Cc1noc(-c2ccccc2C(=O)N2CC3CN(c4nc(C)c(Cl)c(C)n4)CC3C2)n1 | e72ea6e5156126e9d64fcd956aebab5667ce755dce6d1aa7ef931b5dc1865afc | [
"O=S(=O)(c1ccccc1-c1ccccc1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4Br)CC3C2)n1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1",
"COc1... | [
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205a... | 1.685 |
chembl:1528075 | CCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | a6eb286c5fa9ede85a97978e810bae2fdaa9c0d1f5fa4d4760fef5977a29c60b | [
"O=S(=O)(c1ccccc1-c1ccccc1)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccnc4Br)CC3C2)n1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc1C(F)(F)F",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1",
"COc1... | [
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205a... | 1.682333 |
chembl:1528075 | CCc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | a6eb286c5fa9ede85a97978e810bae2fdaa9c0d1f5fa4d4760fef5977a29c60b | [
"COc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1-n1ccnn1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cnccc4-n4ccnn4)CC3C2)n1",
"Cc1ccoc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"O=C(O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)C... | [
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a9... | 1.682333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc(C)c1C | 469845d3c6df76dbcd31c98731d375e708187cfef2d37b151bef0cd6067708ed | [
"COc1cccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1-n1ccnn1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cnccc4-n4ccnn4)CC3C2)n1",
"Cc1ccoc1C(=O)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"O=C(O)c1cnc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)C... | [
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a9... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc(C)c1C | 469845d3c6df76dbcd31c98731d375e708187cfef2d37b151bef0cd6067708ed | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(C)c4-n4ccnn4)CC3C2)n1",
"COc1ccccc1C(=O)N1CC2CN(c3nccc(C)n3)CC2C1",
"Cc1cc(C)nc(N2CC3CN(C(=O)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)[nH]1",
"CCCOc1ncccc1C(=O)N1CC2CN(c3ccc(C(F)(... | [
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285... | 1.68 |
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