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:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC3C2)n1 | 53704512b04a1afc6c1dfde28b8b0cb5643ed0fbf6200ca6b99fe27fd2e88f1e | [
"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 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4cccs4)CC3C2)n1 | 53704512b04a1afc6c1dfde28b8b0cb5643ed0fbf6200ca6b99fe27fd2e88f1e | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"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",
"Cc1c... | [
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)nc(C)c1C | e6177c015563e7fe8614f08c3c7ea2c4c68dd03821cf1eae1f7022c440c646c7 | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"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",
"Cc1c... | [
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)nc(C)c1C | e6177c015563e7fe8614f08c3c7ea2c4c68dd03821cf1eae1f7022c440c646c7 | [
"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",
"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",
"Cc1c... | [
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f5... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4nc[nH]n4)CC3C2)nc(C)c1C | 7695bb8dd7e06d4188e241e0862c99759a6b7ae3cdd4345314567757e13d1aaa | [
"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",
"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",
"Cc1c... | [
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f5... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ccccc4-c4nc[nH]n4)CC3C2)nc(C)c1C | 7695bb8dd7e06d4188e241e0862c99759a6b7ae3cdd4345314567757e13d1aaa | [
"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)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... | [
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1cc... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncccn4)CC3C2)nc(C)c1C | fa72c07834d45eb1306b0997ea12b16c7ad5057f5863e5927c2eba52313b55a6 | [
"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)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... | [
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1cc... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncccn4)CC3C2)nc(C)c1C | fa72c07834d45eb1306b0997ea12b16c7ad5057f5863e5927c2eba52313b55a6 | [
"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)(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(N2... | [
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05... | 1.68 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncccn4)CC3C2)n1 | 5207352c93e98c4daff927aad972d6a046914753b9db4145a6913e575aaa8514 | [
"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)(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(N2... | [
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05... | 1.68 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncccn4)CC3C2)n1 | 5207352c93e98c4daff927aad972d6a046914753b9db4145a6913e575aaa8514 | [
"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(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(c1cccc... | [
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669c... | 1.68 |
chembl:1528075 | Cc1noc(-c2ccccc2C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)n1 | 050e0213f79a6262c184b390352efc3321fa0e30011f1dd641beea36f6a279fc | [
"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(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(c1cccc... | [
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669c... | 1.68 |
chembl:1528075 | Cc1noc(-c2ccccc2C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)n1 | 050e0213f79a6262c184b390352efc3321fa0e30011f1dd641beea36f6a279fc | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc2c1CCC2 | 18f75c98054a80ee8ad41b9dfaeffbd651f3df2756b3a5394b90d0c751679b02 | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c... | 1.68 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)nc2c1CCC2 | 18f75c98054a80ee8ad41b9dfaeffbd651f3df2756b3a5394b90d0c751679b02 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4... | [
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b79198... | 1.68 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc5c4-c4ccccc4C5)CC3C2)n1 | b927aaefa393480c30346e5893c26ea5e2a21956c9e028083748384bf15e8f00 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4... | [
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b79198... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc5c4-c4ccccc4C5)CC3C2)n1 | b927aaefa393480c30346e5893c26ea5e2a21956c9e028083748384bf15e8f00 | [
"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)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(=... | [
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4cc[nH]n4)CC3C2)n1 | 88b3c890edbe9c673021e3dfd7ba5e84df0ba50c4f9f8745d5ec17c08c839a58 | [
"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)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(=... | [
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4cc[nH]n4)CC3C2)n1 | 88b3c890edbe9c673021e3dfd7ba5e84df0ba50c4f9f8745d5ec17c08c839a58 | [
"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",
"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... | [
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(C)cccc4-n4nccn4)CC3C2)n1 | 94c2422011c7069039d730a5d239bb10a6f6c2ad1430839a8cd4312db351d7d0 | [
"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",
"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... | [
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(C)cccc4-n4nccn4)CC3C2)n1 | 94c2422011c7069039d730a5d239bb10a6f6c2ad1430839a8cd4312db351d7d0 | [
"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)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)... | [
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc... | 1.678333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | e41658f7f4f446901300b09dc000a0fa00ee098a0139502663424cdd8e874ed1 | [
"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)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)... | [
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc... | 1.676667 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | e41658f7f4f446901300b09dc000a0fa00ee098a0139502663424cdd8e874ed1 | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=... | [
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d5... | 1.676667 |
chembl:1528075 | Cc1cc(C(C)C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | a1e3bfd10f512b1ce39a55e6893833d31a68fa8755f3499520566a0498818f64 | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=... | [
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d5... | 1.676667 |
chembl:1528075 | Cc1cc(C(C)C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | a1e3bfd10f512b1ce39a55e6893833d31a68fa8755f3499520566a0498818f64 | [
"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(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2C... | [
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f4... | 1.676667 |
chembl:1528075 | COc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | 3e948e49852fcbb72046be1f51fe599463742a3728fcf56a850b9e09b70e5b73 | [
"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(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2C... | [
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f4... | 1.676667 |
chembl:1528075 | COc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | 3e948e49852fcbb72046be1f51fe599463742a3728fcf56a850b9e09b70e5b73 | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc... | 1.676667 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4nc(C)c(F)c(C)n4)CC3C2)c(-n2nccn2)c1 | f1a5269999f23e3b6dd2402bb487da038abdabbabdd12eba6c1f93cbdf727c95 | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc... | 1.676667 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4nc(C)c(F)c(C)n4)CC3C2)c(-n2nccn2)c1 | f1a5269999f23e3b6dd2402bb487da038abdabbabdd12eba6c1f93cbdf727c95 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2... | [
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f... | 1.676667 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncccn4)CC3C2)n1 | 3a3a6ae6b5708f7188a3c51f31d17e7e3419475b0e98ba8a5bfdafad771d280b | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2... | [
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f... | 1.675 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncccn4)CC3C2)n1 | 3a3a6ae6b5708f7188a3c51f31d17e7e3419475b0e98ba8a5bfdafad771d280b | [
"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)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)cc1OC",
"Cc1nc(=O)cc(N2C... | [
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca80349... | 1.675 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(Cl)c(C)n4)CC3C2)c(-n2nccn2)c1 | a84861b52b42cca51f573a86132bd5130ffcbb9267aea1ecf24ada80321fa35d | [
"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)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)cc1OC",
"Cc1nc(=O)cc(N2C... | [
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca80349... | 1.675 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(Cl)c(C)n4)CC3C2)c(-n2nccn2)c1 | a84861b52b42cca51f573a86132bd5130ffcbb9267aea1ecf24ada80321fa35d | [
"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",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=... | [
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50a... | 1.675 |
chembl:1528075 | CCc1c(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc1C | de5526eb401c55e2cfc402e212f3012443be9056fac1c764214a34d77a2055ef | [
"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",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=... | [
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50a... | 1.675 |
chembl:1528075 | CCc1c(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncn(C)n4)CC3C2)nc1C | de5526eb401c55e2cfc402e212f3012443be9056fac1c764214a34d77a2055ef | [
"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)CC3C2)nc1C(F)(F)F",
"COc1ccc(C(C)(C)C)cc1C(=O)N1CC2CN(c3nc... | [
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f... | 1.675 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)ncc1Cl | 01a1af7c25da425a58d4718d6d7a044db83bfc3e89f3046e33e0c7b109f3c524 | [
"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)CC3C2)nc1C(F)(F)F",
"COc1ccc(C(C)(C)C)cc1C(=O)N1CC2CN(c3nc... | [
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f... | 1.675 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)ncc1Cl | 01a1af7c25da425a58d4718d6d7a044db83bfc3e89f3046e33e0c7b109f3c524 | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4... | [
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccb... | 1.675 |
chembl:1528075 | O=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1 | a89a1fb86d2aaca7017a6593406b189709fcfb99e5cd7b8c5f59e9144c4c567b | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4... | [
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccb... | 1.673667 |
chembl:1528075 | O=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1 | a89a1fb86d2aaca7017a6593406b189709fcfb99e5cd7b8c5f59e9144c4c567b | [
"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... | 1.673667 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2nccn2)c1 | 0454e84364f5c945fee71f4fd800beb9ae9498f5e5f619cd77bb129f8707b136 | [
"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... | 1.673667 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2nccn2)c1 | 0454e84364f5c945fee71f4fd800beb9ae9498f5e5f619cd77bb129f8707b136 | [
"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... | 1.673667 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1 | f0d652a654b15874ffb9bbb327314fefff3622d5f169066558fecbdf54b0a342 | [
"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... | 1.672333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1 | f0d652a654b15874ffb9bbb327314fefff3622d5f169066558fecbdf54b0a342 | [
"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... | 1.672333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)n1 | 9aee5456c05603123df66b183faf9298ffc46673ed72763d03b666be68ac141b | [
"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... | 1.671333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)n1 | 9aee5456c05603123df66b183faf9298ffc46673ed72763d03b666be68ac141b | [
"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... | 1.671333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4nc(C)no4)CC3C2)n1 | ebdb07a77070fdc65489744931298e04f2051092a9f76eec4a03c3db633f8910 | [
"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... | 1.671333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4nc(C)no4)CC3C2)n1 | ebdb07a77070fdc65489744931298e04f2051092a9f76eec4a03c3db633f8910 | [
"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... | 1.671333 |
chembl:1528075 | COc1cc(OC)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncccn4)CC3C2)n1 | 1543f9214a22f9de4c52ea0011336146a35ccaf883239a1354bac9cd1efe5d4f | [
"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... | 1.671333 |
chembl:1528075 | COc1cc(OC)nc(N2CC3CN(C(=O)c4c(F)cccc4-c4ncccn4)CC3C2)n1 | 1543f9214a22f9de4c52ea0011336146a35ccaf883239a1354bac9cd1efe5d4f | [
"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... | 1.671333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)n1 | 36c74566a468e96a39bf77d3e356ba42f513b0b5440b4743e3b0d48a370a836b | [
"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... | 1.67 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)n1 | 36c74566a468e96a39bf77d3e356ba42f513b0b5440b4743e3b0d48a370a836b | [
"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... | 1.67 |
chembl:1528075 | COc1cc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)nc(N(C)C)n1 | b8686db693a15db6bb903c2b29e68fe4fa1486f1ead995fdf97f72059473327d | [
"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... | 1.67 |
chembl:1528075 | COc1cc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)nc(N(C)C)n1 | b8686db693a15db6bb903c2b29e68fe4fa1486f1ead995fdf97f72059473327d | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"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",
"Cc1c... | [
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf... | 1.67 |
chembl:1528075 | Cc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1 | c79b87f8ad581cac43fbe4d0722e9bc6ea5093252703567d1c3d620dcbae08d6 | [
"Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ncnn4C)CC3C2)n1",
"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",
"Cc1c... | [
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf... | 1.669 |
chembl:1528075 | Cc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(C(F)(F)F)n1 | c79b87f8ad581cac43fbe4d0722e9bc6ea5093252703567d1c3d620dcbae08d6 | [
"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",
"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",
"Cc1c... | [
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f5... | 1.669 |
chembl:1528075 | CN(C)c1nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)cc(C(F)(F)F)n1 | e36ba0e591be6a1a19e53bbe85abafb098ef9d0fe4651635fc03a3ad373200ff | [
"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",
"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",
"Cc1c... | [
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f5... | 1.669 |
chembl:1528075 | CN(C)c1nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)cc(C(F)(F)F)n1 | e36ba0e591be6a1a19e53bbe85abafb098ef9d0fe4651635fc03a3ad373200ff | [
"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)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... | [
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1cc... | 1.669 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ccccn4)CC3C2)n1 | b104f673d5b34422b383c032e261dce2fe720f1cb28364d62d57d059a12f362a | [
"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)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... | [
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1cc... | 1.669 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ccccn4)CC3C2)n1 | b104f673d5b34422b383c032e261dce2fe720f1cb28364d62d57d059a12f362a | [
"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)(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(N2... | [
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05... | 1.669 |
chembl:1528075 | Cc1cc(C(C)C)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1 | 873969f68ed4bc83d08cad230002171cf289dd981122140785cd60b5199da788 | [
"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)(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(N2... | [
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05... | 1.669 |
chembl:1528075 | Cc1cc(C(C)C)nc(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)n1 | 873969f68ed4bc83d08cad230002171cf289dd981122140785cd60b5199da788 | [
"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(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(c1cccc... | [
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669c... | 1.669 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(C)c(C)n4)CC3C2)c(-n2nccn2)c1 | 331abfba369c8de2d846598bc7e42ab1040121f996ee3d5cf1b7ae1191cc82eb | [
"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(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(c1cccc... | [
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669c... | 1.669 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(C)c(C)n4)CC3C2)c(-n2nccn2)c1 | 331abfba369c8de2d846598bc7e42ab1040121f996ee3d5cf1b7ae1191cc82eb | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c... | 1.669 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1Cl | aeeadb525fac720ee89ae86ce5a4e3abf49fa48f7a768f78d16e238a9c28abc9 | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1",
"COc1cccc(OC)c1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c... | 1.668333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1Cl | aeeadb525fac720ee89ae86ce5a4e3abf49fa48f7a768f78d16e238a9c28abc9 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4... | [
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b79198... | 1.668333 |
chembl:1528075 | O=C(c1cccc(F)c1-c1ncccn1)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1 | e35caf89a952ee632d9169c41afbe1e316fbe532cbda023a2b16295c60cce0a0 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2CN(c3cnc4ccccc4n3)CC2C1",
"Cc1nc(=O)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4... | [
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b79198... | 1.668333 |
chembl:1528075 | O=C(c1cccc(F)c1-c1ncccn1)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1 | e35caf89a952ee632d9169c41afbe1e316fbe532cbda023a2b16295c60cce0a0 | [
"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)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(=... | [
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b... | 1.668333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1F | d3d121e832d96e5d8e631f99aa9f4032b03951c177d94768656b3e201e16628f | [
"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)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(=... | [
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b... | 1.668333 |
chembl:1528075 | Cc1nc(N2CC3CN(C(=O)c4ncccc4-n4nccn4)CC3C2)nc(C)c1F | d3d121e832d96e5d8e631f99aa9f4032b03951c177d94768656b3e201e16628f | [
"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",
"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... | [
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f... | 1.668333 |
chembl:1528075 | O=C(c1cccc(F)c1-c1ncccn1)N1CC2CN(c3ncc4cc(F)ccc4n3)CC2C1 | 55a7759d412ff769af7d765b789027958febaee9fee3293b591b40844782b2f5 | [
"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",
"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... | [
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f... | 1.668333 |
chembl:1528075 | O=C(c1cccc(F)c1-c1ncccn1)N1CC2CN(c3ncc4cc(F)ccc4n3)CC2C1 | 55a7759d412ff769af7d765b789027958febaee9fee3293b591b40844782b2f5 | [
"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)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)... | [
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc... | 1.668333 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(F)c(C)n4)CC3C2)c(-n2nccn2)c1 | 46dc2046c3fbef4b1d5e6c9a707ace54736e0fd10ac010dffdf434d063f126be | [
"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)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)... | [
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc... | 1.667333 |
chembl:1528075 | COc1ccc(C(=O)N2CC3CN(c4ncc(F)c(C)n4)CC3C2)c(-n2nccn2)c1 | 46dc2046c3fbef4b1d5e6c9a707ace54736e0fd10ac010dffdf434d063f126be | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=... | [
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d5... | 1.667333 |
chembl:1528075 | Cc1cc(C2CC2)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | b118e8f71b69f7e83eae5a749847cc70d489e5c88b09848fc67bb3e9cf359572 | [
"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)(F)F)cn3)CC2C1",
"Cc1nc(=O)cc(N2CC3CN(C(=O)c4cc(F)ccc4-c4ncccn4)CC3C2)[nH]1",
"Cc1cc(C)nc(N2CC3CN(C(=... | [
"49d2bd07f1e11a2d93f63ab22d8ca161a1f8fd28eb38155a84736c287cf4b8b1",
"f132c248666cdf619346dc861e1f1b791980b7f78df287d21e7381c5b1f4d974",
"23e47df3cf19166ee5ba05bac4db300e285619248ff9bccf801f00ad0c9f18ff",
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d5... | 1.667333 |
chembl:1528075 | Cc1cc(C2CC2)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 | b118e8f71b69f7e83eae5a749847cc70d489e5c88b09848fc67bb3e9cf359572 | [
"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(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2C... | [
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f4... | 1.667333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ccccn4)CC3C2)n1 | cae181e474c837f86bbb9a644c9416f3badb18e3f49236b5c0a5596f880d9bde | [
"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(N2CC3CN(C(=O)c4ccccc4-n4cnnc4)CC3C2)n1",
"CN(C)C(=O)c1cnc(N2C... | [
"2b1d7a8379af5d14245835e877baca803494aa55e39108c80f96b36736e785a0",
"cc462eae8341fde8e68ce46fa3d3ca0856b91a88d93cf48bfb3d45398ffa25cd",
"271682f90d57cd9dc0755b56da029c9bfbf636d54cedb28932615965810e9c8a",
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f4... | 1.667333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4ccccn4)CC3C2)n1 | cae181e474c837f86bbb9a644c9416f3badb18e3f49236b5c0a5596f880d9bde | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc... | 1.667333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncco4)CC3C2)n1 | d17581c1513295de5bc60acea6c30437651a8d9fc89178c39fd4f49bac51e71d | [
"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(c3cnc4ccccc4n3)CC2C1",
"Cc1ccoc1C(=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1... | [
"3377fbe49565494601df756ebeb6387a50aec7a4b9b495fdf34174f9817beb0a",
"07f0ee9bea08906f7630192a862cb38566f00feff086d470e0afb5fc33a350d0",
"139542ed64517e79b2335082e6d60af23f50e675c3d190162b70c4e3ee587fb0",
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc... | 1.667333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-c4ncco4)CC3C2)n1 | d17581c1513295de5bc60acea6c30437651a8d9fc89178c39fd4f49bac51e71d | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2... | [
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f... | 1.667333 |
chembl:1528075 | Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1 | e73f9928389b80fad6319b94a77b6233e71e2f24edc594e9e6d09891c1edd6e3 | [
"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)c4occc4C)CC3C2)n1",
"O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC2... | [
"28aa01999b82668812ec9290c1d7544cc6f7925bbb1acc212a9b93a2569155c3",
"40117882acc6db256cbb6318cd6a662e0cc87c0da438820daeda57d94be5e7cb",
"4136593f24b4dc7d5afe9b5f130af51d1ccbaab92d1f2fd7c6a80e010144249a",
"5148ab2fc8c02cefe94895251cdb70473d4c9cb646133249208c37a4761261a5",
"49d2bd07f1e11a2d93f63ab22d8ca161a1f... | 1.667333 |
chembl:1528075 | Cc1ccc(-c2ncccn2)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c1 | e73f9928389b80fad6319b94a77b6233e71e2f24edc594e9e6d09891c1edd6e3 | [
"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)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)cc1OC",
"Cc1nc(=O)cc(N2C... | [
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca80349... | 1.667333 |
chembl:1528075 | COc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)c1 | fb739958a1e1a147bd8d885e935e8126bcacaf645f89f4a0101cbf1bde6bb076 | [
"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)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)c(-n2ccnn2)cc1OC",
"Cc1nc(=O)cc(N2C... | [
"818ca89182f16551fce07392036c73acccbb6b4630fb832d428fb7f92e0fbba5",
"14f46ad4599ba71d047760b375fb09256d52d367e6717a5400d323afdee79566",
"cf4242fbc57826178b6d09710ebe5e82c05896fdc57ad4198b8cebae46bb3a2b",
"0a87b54db8b7bfc850857b76602b2cf87fe3d8ecea98e8a235f7c9a0a476153d",
"2b1d7a8379af5d14245835e877baca80349... | 1.667333 |
chembl:1528075 | COc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc(C)c(C)c(C)n4)CC3C2)c1 | fb739958a1e1a147bd8d885e935e8126bcacaf645f89f4a0101cbf1bde6bb076 | [
"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",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=... | [
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50a... | 1.667333 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccc(Cl)cc4-n4nccn4)CC3C2)n1 | bd8c132a568bedf87de4430a2875aa994c23cfa25114da985417ad75b030b8e7 | [
"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",
"COc1cc(Br)c(C(=O)N2CC3CN(c4nc(C)cc(C)n4)CC3C2)cc1OC",
"COc1ccc(C(=... | [
"94327723a878a1ca185a10779ddf6023f473b93f50b4b83bf96dfb6917f28129",
"6c2cd648fd44bcd08f4ee28e9fefad835f433ccd76085d4fc25bc28bebb9058d",
"c708e8d12a1027853e4cd2d225c5188669cbf86c11011de2d50d792f523d7ecc",
"360e6081f944d649fa592d1dc513169205aaa690fd0771b0e4e6ec2b8db5bdf3",
"3377fbe49565494601df756ebeb6387a50a... | 1.666667 |
chembl:1528075 | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccc(Cl)cc4-n4nccn4)CC3C2)n1 | bd8c132a568bedf87de4430a2875aa994c23cfa25114da985417ad75b030b8e7 | [
"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)CC3C2)nc1C(F)(F)F",
"COc1ccc(C(C)(C)C)cc1C(=O)N1CC2CN(c3nc... | [
"7a225c5c79b13dcac8b4071ebc7b9460d5c18ae506b9a37136c76fb635d92adc",
"a36846a8ea54dca671c140a8a58e90e7edc2d1ca5a04813a48df662522b69815",
"7cc0c2bf5fa55a3a1ff5e34d638289fc73c1a6d7abb236946069b4ab9e58e2da",
"6ef730e02c1af3f0262718bd6b4f07ec8a923dbb125d1dd08861931824ae38c4",
"28aa01999b82668812ec9290c1d7544cc6f... | 1.666667 |
chembl:1528358 | Cc1nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2[nH]cnc2n1 | 80c53eccdca9c098c3e248f3b6a0d9b0baa16e9fa515451b704ce5c988d55c26 | [
"CCOc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1",
"Nc1ccc(Nc2ncccc2-c2ncnc3[nH]cnc23)cn1",
"COc1ncc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3ncsc3c2)n1",
"COc1ccc(Nc2nc(N3CCCC3)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(C(C)(C)O)nc2-c2cc(N)nc(C)n2)cc1F",
"COc1c... | [
"097d6c6b8e3535ec491ca7b98495d6cd3eb02ce09384518ea7025b7f4bae382f",
"998815f67483ff6fb470033e89c824f249e3a5122a96f6ea3ff4d64772f631d8",
"c459d8b9c2512f94639243979f5d478086357e7a4ffd6a44a82a74b568193819",
"47c9fd5c88739b5a8d00d24cea3ab851c8b845e1e591f3d7a8f2bf375d9a0a97",
"0d5bfac0cd2bfd1948193d2eaef7055cb40... | 1.667333 |
chembl:1528358 | Cc1nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2[nH]cnc2n1 | 80c53eccdca9c098c3e248f3b6a0d9b0baa16e9fa515451b704ce5c988d55c26 | [
"COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"COCCNC(=O)c1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3c(c2)OC(F)(F)O3)n1",
"COc1ncc(Nc2ncc(C(C)CO)cc2-c2nc(C)nc(N)n2)cc1F",
"CC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c... | [
"ada5852286e6732cbb8717c42129197e628ca383dc091cbf4a762656cc9fc705",
"308955352258e95a1c8606057b7430a7cc83d8d5272a936a62df8deecea375ff",
"9dd7102168e9f195626497c8188d3d9f85d0d39a283863e4cbd72cf75da4e018",
"3759a9539bc2cc74b25ea7e1dc39088557d6e07305b1327cb8d382f43f05708a",
"d30c54506f8d86019d63cf273ca1baeaa1f... | 1.667333 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 2f0340637c9fa7d82cd086aa71b63a6ccabdbe9048b46bb9e9685fb566b98762 | [
"COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"COCCNC(=O)c1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc3c(c2)OC(F)(F)O3)n1",
"COc1ncc(Nc2ncc(C(C)CO)cc2-c2nc(C)nc(N)n2)cc1F",
"CC(=O)Nc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c... | [
"ada5852286e6732cbb8717c42129197e628ca383dc091cbf4a762656cc9fc705",
"308955352258e95a1c8606057b7430a7cc83d8d5272a936a62df8deecea375ff",
"9dd7102168e9f195626497c8188d3d9f85d0d39a283863e4cbd72cf75da4e018",
"3759a9539bc2cc74b25ea7e1dc39088557d6e07305b1327cb8d382f43f05708a",
"d30c54506f8d86019d63cf273ca1baeaa1f... | 1.661 |
chembl:1528358 | Cc1nc(N)nc(-c2cc(C3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 | 2f0340637c9fa7d82cd086aa71b63a6ccabdbe9048b46bb9e9685fb566b98762 | [
"COc1ncc(Nc2ncc(C(=O)N3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)c3cccnc3c2)n1",
"COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc3[nH]cnc2... | [
"c13f340157a6fc2a6244b09309fb4a67ff4125ddbe6f883d5bbced3f13f575b5",
"f3287cb02bfe69121479b8bcad5ba8e3f66ee0ab2283ea9920745c1a7b0f6ffd",
"1b6a827258002b3a7fb6ec7b306c36174e63b6fe37b654079e1f5d69354b0be4",
"635c387afa597da9bf396e3e77b55dde248a00c07edfe2bed30222281d0c42da",
"ff48553bb435ba1805fa05587023460b6f1... | 1.661 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cc1 | e6036244ee1f854fd2dac5494bb0f4d0cb3a022a3f4f3fe0fa87dc064ae45ac0 | [
"COc1ncc(Nc2ncc(C(=O)N3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(C(O)c3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2cc(F)c3cccnc3c2)n1",
"COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc3[nH]cnc2... | [
"c13f340157a6fc2a6244b09309fb4a67ff4125ddbe6f883d5bbced3f13f575b5",
"f3287cb02bfe69121479b8bcad5ba8e3f66ee0ab2283ea9920745c1a7b0f6ffd",
"1b6a827258002b3a7fb6ec7b306c36174e63b6fe37b654079e1f5d69354b0be4",
"635c387afa597da9bf396e3e77b55dde248a00c07edfe2bed30222281d0c42da",
"ff48553bb435ba1805fa05587023460b6f1... | 1.657 |
chembl:1528358 | CC(=O)Nc1ccc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cc1 | e6036244ee1f854fd2dac5494bb0f4d0cb3a022a3f4f3fe0fa87dc064ae45ac0 | [
"COc1ccc(Nc2nc(OC)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F",
"C=Cc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc3[nH]cnc23)c1",
"COc1ncc(Nc2ncc(C(C)(C)CO)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCOC[C@@H]3C)cc... | [
"78b1732788fbe8245682f5b1de5c16568f204f7757b21f2f3e95989f5c1a2210",
"a2bee222f14018cd8f87a2901547e3e822e67922680a7298743e15ef834af4a3",
"8e25587a39e80cec1d7e8362d51e94b00f65cfcb50979e596c1fc521e4b38dc2",
"f214074c695e9c7d6a3ca7c4e52426400a424cf499a61e921eb811fe8b2f5090",
"02fbce72c6221036301300132a19e9e0243... | 1.657 |
chembl:1528358 | Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2[nH]cnc2n1 | b3fdf915e649af4919fcdacb68e6a4f33c1cf39f1eaac4846e697fc6434f5b6d | [
"COc1ccc(Nc2nc(OC)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F",
"C=Cc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc3[nH]cnc23)c1",
"COc1ncc(Nc2ncc(C(C)(C)CO)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCOC[C@@H]3C)cc... | [
"78b1732788fbe8245682f5b1de5c16568f204f7757b21f2f3e95989f5c1a2210",
"a2bee222f14018cd8f87a2901547e3e822e67922680a7298743e15ef834af4a3",
"8e25587a39e80cec1d7e8362d51e94b00f65cfcb50979e596c1fc521e4b38dc2",
"f214074c695e9c7d6a3ca7c4e52426400a424cf499a61e921eb811fe8b2f5090",
"02fbce72c6221036301300132a19e9e0243... | 1.653 |
chembl:1528358 | Cc1nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c2[nH]cnc2n1 | b3fdf915e649af4919fcdacb68e6a4f33c1cf39f1eaac4846e697fc6434f5b6d | [
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F",
"COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1",
"COc1cc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cnc1Cl",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)... | [
"87377538031cda39366a6082a4a849c3c1ed720957a6d785c5b6470d2287099f",
"9966e79f942dbf48d5b24c7e4c5832000cd73425bd1bd41a704d5d0a52e5a05a",
"18df0dde8cf8185ba37062366339cae8906962df1f204adc7a132ba5b873978c",
"260a84ea820879aa318d8e94902f40dec3c4f92a50b99799b8a3b5f1f154554b",
"ef4594c98378af53c6ef7f2e682cd550c86... | 1.653 |
chembl:1528358 | Cc1nc(-c2cccnc2Nc2ccc(NC(=O)C3CC3)cc2)c2[nH]cnc2n1 | 2a52839c08c676f86e30870bed01f0b1287df907952f8444f6cc259dcdf53896 | [
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cc1C(F)(F)F",
"COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc(Cl)nc2)n1",
"COc1cc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cnc1Cl",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)... | [
"87377538031cda39366a6082a4a849c3c1ed720957a6d785c5b6470d2287099f",
"9966e79f942dbf48d5b24c7e4c5832000cd73425bd1bd41a704d5d0a52e5a05a",
"18df0dde8cf8185ba37062366339cae8906962df1f204adc7a132ba5b873978c",
"260a84ea820879aa318d8e94902f40dec3c4f92a50b99799b8a3b5f1f154554b",
"ef4594c98378af53c6ef7f2e682cd550c86... | 1.651667 |
chembl:1528358 | Cc1nc(-c2cccnc2Nc2ccc(NC(=O)C3CC3)cc2)c2[nH]cnc2n1 | 2a52839c08c676f86e30870bed01f0b1287df907952f8444f6cc259dcdf53896 | [
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(N)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ncc(Nc2ncc(C=O)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(NC3CCCC3)ncc2-c2nc... | [
"a372517e277f41ad68d5024cad2ad79a008bcc782b1eb79616578991d9e39166",
"bee7b2a089bf5f510492b2e0efb7dbd6faf4ee20cb42c46597354b158cf58b0a",
"60846d0b3f15abcb648571ccf561c3c96499ac73ecde476b20f6fdcf408addce",
"f7e787bb701e157963599b2b11a03b109944bcbe19882d640e9d633fbebc6104",
"a2a3ed7f5679562fbe23a2b388b5d3c09c6... | 1.651667 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 | 91c6aa2d548739082d01f7ee4387d727900fe6b2da2505cba0aff2954e31128e | [
"COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc3[nH]cnc23)cn1",
"COc1ccc(Nc2nc(N)ncc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
"COc1ncc(Nc2ncc(C=O)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(CN3CCOC[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2nc(NC3CCCC3)ncc2-c2nc... | [
"a372517e277f41ad68d5024cad2ad79a008bcc782b1eb79616578991d9e39166",
"bee7b2a089bf5f510492b2e0efb7dbd6faf4ee20cb42c46597354b158cf58b0a",
"60846d0b3f15abcb648571ccf561c3c96499ac73ecde476b20f6fdcf408addce",
"f7e787bb701e157963599b2b11a03b109944bcbe19882d640e9d633fbebc6104",
"a2a3ed7f5679562fbe23a2b388b5d3c09c6... | 1.651667 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 | 91c6aa2d548739082d01f7ee4387d727900fe6b2da2505cba0aff2954e31128e | [
"COc1ncc(Nc2ncc(C(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cncc(Nc2ncccc2-c2nc(C)nc(N)n2)c1",
"COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(OC(F)F)... | [
"b5f3f5b45e659537f22844cc40266710617d849bbcbd87832ba9a388ef3b87ad",
"2ed193a546967b0926006465d081cadd5a14c3766c628bb5493add8060e580b6",
"23f9369076f55368d5dc2e1f1345073f59ab8c6e592c08a29a615ee54055ae31",
"dabfba8bdba17cba0f60ddb36a06cc2d9e7060a2d643a6f107251a7e8742389e",
"866a49a43652b384566448bbcdac9697920... | 1.651667 |
chembl:1528358 | COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 | 34317841ec4c1aefa109aeb672576c67382f018935bc31c0855f166d5dddc030 | [
"COc1ncc(Nc2ncc(C(C)O)cc2-c2nc(C)nc(N)n2)cc1F",
"Cc1cncc(Nc2ncccc2-c2nc(C)nc(N)n2)c1",
"COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ncc(Nc2ncc(C(C)(C)O)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ccc(Nc2ncc(OC(F)F)... | [
"b5f3f5b45e659537f22844cc40266710617d849bbcbd87832ba9a388ef3b87ad",
"2ed193a546967b0926006465d081cadd5a14c3766c628bb5493add8060e580b6",
"23f9369076f55368d5dc2e1f1345073f59ab8c6e592c08a29a615ee54055ae31",
"dabfba8bdba17cba0f60ddb36a06cc2d9e7060a2d643a6f107251a7e8742389e",
"866a49a43652b384566448bbcdac9697920... | 1.651333 |
chembl:1528358 | COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1 | 34317841ec4c1aefa109aeb672576c67382f018935bc31c0855f166d5dddc030 | [
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1",
"Cc1nc(N)nc(-c2cc(-c3cnn(C)c3)cnc2Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncc(-c3ccc(OC)nc3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
... | [
"25fbc9067a2ac7d24670c720ecc52acc7ba35ce19718aa2dac722bdadde79a56",
"90b338e2cc2815c5023da8c9f82272acf8af0dce1fc048330f3e44bbafa355a4",
"71d7f6c0001667f4883b9fac77ee32ffd9b8f3eaf867525c01b12e3d02c49c1e",
"e63073225b464def5b93db8b758d211fa46a76700aa3324bf68bfca6e8c1b8e9",
"7fdd6c79467b66c475398b6486881e398e0... | 1.651333 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1 | 33e8d7c109ddcff3bf246af61aed0f32e8427ba91e69b88129492fc998c39d67 | [
"Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1",
"COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1",
"Cc1nc(N)nc(-c2cc(-c3cnn(C)c3)cnc2Nc2cncc(F)c2)n1",
"COc1ccc(Nc2ncc(-c3ccc(OC)nc3)cc2-c2nc(C)nc(N)n2)cn1",
"COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc23)cc1F",
... | [
"25fbc9067a2ac7d24670c720ecc52acc7ba35ce19718aa2dac722bdadde79a56",
"90b338e2cc2815c5023da8c9f82272acf8af0dce1fc048330f3e44bbafa355a4",
"71d7f6c0001667f4883b9fac77ee32ffd9b8f3eaf867525c01b12e3d02c49c1e",
"e63073225b464def5b93db8b758d211fa46a76700aa3324bf68bfca6e8c1b8e9",
"7fdd6c79467b66c475398b6486881e398e0... | 1.648 |
chembl:1528358 | COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1 | 33e8d7c109ddcff3bf246af61aed0f32e8427ba91e69b88129492fc998c39d67 | [
"COc1ncc(Nc2nc(C)ccc2-c2nc(C)nc(N)n2)cc1F",
"Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)NC(C)C)nc2)n1",
"COc1ncc(Nc2ncc([C@@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F",
"COc1ncc(Nc2ncc(F)cc2-c2nc(C)nc(N)n2)cc1F",
"COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1",
"c1cnc(Nc2cccc3[nH]ncc23)c(-c2ncnc3[nH]cnc23)c1",
"C... | [
"3f65966c77bb0e534ef14e20545c760951eab6fecf089cef378f0028716727d3",
"25638bf23d2612004c0dcc4dc8659202b8d505123d35b506657571acc54b77bb",
"7a0d84190b13fd0300f1c656d44d0c08bb066958a778e7f8517f0bb364bd08e8",
"1f074941347ca983668776152b8bd9503ebb3fc162c9c53cf04acb2c942e5620",
"d362665bf89cb73f763b808f19164997782... | 1.648 |
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