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:1643008 | O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1 | b1428b1becab0566bafeccb22bc84268e8438b91e83970ba38fd0fddbaa1ecf5 | [
"O=S(=O)(c1cccc2cnccc12)N1CCCNCC1",
"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12",
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1",
"S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc... | [
"79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd",
"77cd11460fdc58617f30c743c04d15beeda9c801caf364579db17d837a1e2587",
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"1ed2cc75731577a1c419bd159d6c817aff9ddd9a879e5e029e60bde67a1b0adf",
"930585787ebcca3fde0f71b5b2dddddcaae... | 1.624333 |
chembl:1643008 | O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1 | b1428b1becab0566bafeccb22bc84268e8438b91e83970ba38fd0fddbaa1ecf5 | [
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1",
"CN(c1ncccc1CNc1nc(Nc2ccc3[nH]c(O)cc3c2)ncc1C(F)(F)F)S(C)(=O)=O",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1",
"CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1",
"Cc1c(Cn2c(C... | [
"c22939ab18570145052de9626fe495e21ae6b8767b875678e95f1ff65b99db21",
"57834cbc78bae66c32b7d36a68a1bd3c5d811054ee35de2cab2607d63386b205",
"b7b62b3daf88c2e4c867e705adedea1e42845e7fe83b28e911f63ad716e38a20",
"aad8471d5cb45a7060caa5b5e6f1485dc49012291f65a2c526fe3c66cd6fa1be",
"08427e2fb6b299310c137a4b18ba1160c32... | 1.624333 |
chembl:1643033 | O=c1[nH]ccc2cc(OC3CCNCC3)ccc12 | 77cd11460fdc58617f30c743c04d15beeda9c801caf364579db17d837a1e2587 | [
"COc1c(OCCCN2CCOCC2)ccc2c3n(c(=NC(=O)c4cnc(N)nc4)nc12)CCN3",
"CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1",
"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1",
"Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1",
"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c... | [
"39804d69816a68382c10b84e1f59159ca84cf1d0db6aac5f5dc77dcd8369e835",
"1861359e091eb5d468cf7ec9b18f28ecefb8b1a79080be3b9ea00290fb81ad3f",
"0064fb85c4bad02fcc1054d3d2e2216b01a3c2266905ba8dc1e12b09dbb6ab0c",
"57834cbc78bae66c32b7d36a68a1bd3c5d811054ee35de2cab2607d63386b205",
"0446ee22aa2bf19292774fa710252f95dd8... | 1.603333 |
chembl:1643033 | O=c1[nH]ccc2cc(OC3CCNCC3)ccc12 | 77cd11460fdc58617f30c743c04d15beeda9c801caf364579db17d837a1e2587 | [
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1nc(... | [
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2201161031a355f7e9caabff7231fa",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"c22939ab18570145052de9626fe495e21ae... | 1.603333 |
chembl:1643033 | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21 | 07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588 | [
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1",
"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1nc(... | [
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2201161031a355f7e9caabff7231fa",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"72ea1e66d781a0f079496e3bef986a5e1183db427fede5d1317eeafc10e08771",
"c22939ab18570145052de9626fe495e21ae... | 1.588 |
chembl:1643033 | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21 | 07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588 | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"Oc1[nH]c(O)c(-c2cn3c4c(cccc24)CCC3)c1-c1c[nH]c2ccccc12",
"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2... | [
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"094d57db6281815b0138a0e3eef340c3354c238f1170fb0af2ee96170718de94",
"2255e7269aadd8d25fb0a4e52b6fd10035dfec35026f2443a5d0f33b0c866ba1",
"b35563c00c903da2a0bc49fe285a8e17c21... | 1.588 |
chembl:1643033 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"Oc1[nH]c(O)c(-c2cn3c4c(cccc24)CCC3)c1-c1c[nH]c2ccccc12",
"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C",
"CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2... | [
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"094d57db6281815b0138a0e3eef340c3354c238f1170fb0af2ee96170718de94",
"2255e7269aadd8d25fb0a4e52b6fd10035dfec35026f2443a5d0f33b0c866ba1",
"b35563c00c903da2a0bc49fe285a8e17c21... | 1.553667 |
chembl:1643033 | O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | 79a3928b5394b7457164015a45274993b0681e826f22233c3b3ccd4d6e3429dd | [
"O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
"c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1",
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1",
"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(... | [
"b1428b1becab0566bafeccb22bc84268e8438b91e83970ba38fd0fddbaa1ecf5",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21750d000a8f819cb9efa0a7255452f",
"bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c",
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"aad8471d5cb45a7060caa5b5e6f1485dc49... | 1.553667 |
chembl:1643033 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
"c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1",
"COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1",
"CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1",
"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(... | [
"b1428b1becab0566bafeccb22bc84268e8438b91e83970ba38fd0fddbaa1ecf5",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21750d000a8f819cb9efa0a7255452f",
"bce5eec733576f6d52d5fb3ee2faf9ba18ba793a87668b35fd4b8a5fa309515c",
"ceb53c73cf534312484c673029887f2b8e67debe8972c29222715b65eb67bb6c",
"aad8471d5cb45a7060caa5b5e6f1485dc49... | 1.550333 |
chembl:1643033 | Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 | 23ad09becad3d5cae8c26776af7586a9bd51490303670902f9b304e088304bb0 | [
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1",
"C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1",
"C=c1c(CCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c... | [
"2b64511d8e96af89ce4c501019f1d25bdfb75b6c0e9069286191faa3b97d9edb",
"daa9e868e2336c0b73aa246cb652789711929013f94f78efc1fcab215dff40f3",
"df6e7db64b5e4ebda4c91f7b0656381ba412c5102c68afd2c9f524fb7992f761",
"3b2de699f428e17094510ed3d6ef9c566dc4910ec9dab529a8379f4ce4900ea6",
"3dfce9d8e81d3506b5195458458646846d3... | 1.550333 |
chembl:1643033 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1 | 2cbb584f86f9beebae3b8025fd4eb80a195c2e8af2cb27f24b5d519601ec7d57 | [
"C[C@@H]1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1",
"C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
"COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1",
"C=c1c(CCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c... | [
"2b64511d8e96af89ce4c501019f1d25bdfb75b6c0e9069286191faa3b97d9edb",
"daa9e868e2336c0b73aa246cb652789711929013f94f78efc1fcab215dff40f3",
"df6e7db64b5e4ebda4c91f7b0656381ba412c5102c68afd2c9f524fb7992f761",
"3b2de699f428e17094510ed3d6ef9c566dc4910ec9dab529a8379f4ce4900ea6",
"3dfce9d8e81d3506b5195458458646846d3... | 1.546333 |
chembl:1643033 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1 | 2cbb584f86f9beebae3b8025fd4eb80a195c2e8af2cb27f24b5d519601ec7d57 | [
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1",
"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[... | [
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"53710bb2062ba4ba39094bde439a027bfd045fb38afb83020543ba84831b6893",
"1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"ec0c107a0b7387af65c8c9cc0ab215bec12... | 1.546333 |
chembl:1643033 | C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12 | 9cd1307f59bf1aa508c7df63529593a0bfd6670f30fbf7ff20c9b36279242f90 | [
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1",
"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[... | [
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"53710bb2062ba4ba39094bde439a027bfd045fb38afb83020543ba84831b6893",
"1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"ec0c107a0b7387af65c8c9cc0ab215bec12... | 1.541333 |
chembl:1643033 | C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12 | 9cd1307f59bf1aa508c7df63529593a0bfd6670f30fbf7ff20c9b36279242f90 | [
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C",
"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O",
"O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1",
"N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1",
"C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(... | [
"04b60419c69a3797009d754604c6fee5285ee9487ea6868c53e452885571c585",
"aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea",
"e3e92dfa0eec0be3520e79c80df5c08e213cadb229980495112e25e18ea58f6f",
"c9459e1d15d16dab36df68198280a76cd57947756c1ceaa1770dc036a3381a8f",
"f4b6a1ae5d0a82aa371d4f296e71d27da8a... | 1.541333 |
chembl:1643033 | NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821 | [
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C",
"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O",
"O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1",
"N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1",
"C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(... | [
"04b60419c69a3797009d754604c6fee5285ee9487ea6868c53e452885571c585",
"aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea",
"e3e92dfa0eec0be3520e79c80df5c08e213cadb229980495112e25e18ea58f6f",
"c9459e1d15d16dab36df68198280a76cd57947756c1ceaa1770dc036a3381a8f",
"f4b6a1ae5d0a82aa371d4f296e71d27da8a... | 1.535333 |
chembl:1643033 | NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 6e4b41ac6b38c0250286f0f3a6b8469a3d0ea8ee1b0aa284360af04d116d9821 | [
"CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1",... | [
"516c31050db245af40c021cff5903866904bceadcbfdbf12fc0fd87492f6a282",
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"aeac5c5e1444765a10035a95b17db4112fb... | 1.535333 |
chembl:1643033 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1",
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21",
"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1",... | [
"516c31050db245af40c021cff5903866904bceadcbfdbf12fc0fd87492f6a282",
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"31d8e48aa9e90f8af0a255ca93fbdf36478b02c3fdbcc377895cb0b717e7a8fb",
"aeac5c5e1444765a10035a95b17db4112fb... | 1.533333 |
chembl:1643033 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1",
"COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1",
"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(... | [
"3d8e04ad95f9430f5310b505f085698123af87cee559391f4deef18375f0dde4",
"871edc727da783ec628490c6618714ac7e855980b45e1c3e6bc06411c27f038a",
"7b3f5e506f9e12223caf73931e476a60e72a7fcf73cb579b0f30fafad33d4192",
"1a6e7bad8cee08312e1460ec611c70d35d2a57c625b3ef2710fa83ba0346ceb8",
"3df96f47f0d2d7fe81d52bfc46845311d1d... | 1.533333 |
chembl:1643064 | CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F | 076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1 | [
"Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12",
"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1",
"C=c1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1",
"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)... | [
"c25edc5b9d3cb62ed7720b755865127ee1482130a36881699dfac3fb2491b159",
"fb7e16c22e458b38d672e095297ea2f9603c93db5259005eb524659854c599a9",
"f1641964c85019c2a256947ac458b0c5f36bfb12927a6e4e88c3309cbf3b0ad2",
"4db7482027ec6a510ebe7663e2a232518e089de5e2ff1c37b3beb2385674a92f",
"fc5c5fbea502d61b5458d3e2b220d9b46b3... | 1.649667 |
chembl:1643064 | CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F | 076becfcf89f317a77e2e17ca2a09b919a113ce844bd7035ff6e504b56a036e1 | [
"COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"CNC(=O)c1ccc(-c... | [
"1d281fbc494a3129718b1325cc1fddbc5dd714f4c728a432f70c2061713e287e",
"1f1d730b28314bc87648c06f2ad80d0be85bef0fdd6068ec9732c96f56855423",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"27652572c3e12f1ab5ba64d18489e81ea87... | 1.649667 |
chembl:1643064 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 | 2b5d9a2ae8c3bf95ef873fb5d8c7be01e4b5f38d4ea0f83df7ceac3f48328a69 | [
"COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"CNC(=O)c1ccc(-c... | [
"1d281fbc494a3129718b1325cc1fddbc5dd714f4c728a432f70c2061713e287e",
"1f1d730b28314bc87648c06f2ad80d0be85bef0fdd6068ec9732c96f56855423",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"4d55ada65156446dd886e89d935369f1c580d509436316797576957f4f721a51",
"27652572c3e12f1ab5ba64d18489e81ea87... | 1.647333 |
chembl:1643064 | CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1 | 2b5d9a2ae8c3bf95ef873fb5d8c7be01e4b5f38d4ea0f83df7ceac3f48328a69 | [
"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc3... | [
"73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"2cb138f77a02a21bac98414f3f17f5e92004a4ce2b7fa8d52f014816663f4b6d",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"930585787ebcca3fde0f71b5b2dddddcaae... | 1.647333 |
chembl:1643064 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O | d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116 | [
"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC",
"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1",
"CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc3... | [
"73cc2d2bf358a33628086620eb9378319a32bcd90abd24d5d60e757c55d38486",
"6faf05ec86db44848a324d5e277335d017ac2a720ec4ad336a29223ae634ea11",
"2cb138f77a02a21bac98414f3f17f5e92004a4ce2b7fa8d52f014816663f4b6d",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"930585787ebcca3fde0f71b5b2dddddcaae... | 1.643333 |
chembl:1643064 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O | d04e68c50a597e37f2bb5324dc5621c0fe5f88ab962f6754f96229016046a116 | [
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21",
"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](... | [
"2963a51a79e92013d5dc8ed046a3a8c1841b974a8f0d2e32913a9f3ae5d4bd0e",
"b594a282542aefb212d7582ee3b921d29698a9515d7dc59286112ef153fe12db",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2201161031a355f7e9caabff7231fa",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"93022e917944a7f47e429a16473e7a866f8... | 1.643333 |
chembl:1643064 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21",
"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1",
"Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1",
"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1",
"O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",
"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](... | [
"2963a51a79e92013d5dc8ed046a3a8c1841b974a8f0d2e32913a9f3ae5d4bd0e",
"b594a282542aefb212d7582ee3b921d29698a9515d7dc59286112ef153fe12db",
"4497b2e5dfa4f8cf9d1a32ed7569ebf4de2201161031a355f7e9caabff7231fa",
"01e35897bcf86c19b6a0d2554734bf7bcd0cf2e39dfc520e1f3ae274204d8b23",
"93022e917944a7f47e429a16473e7a866f8... | 1.64 |
chembl:1643064 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 | 55369569bacbb12a5f9d78a101a113a088f5ba9e040d63b7cb0bdb0fce252872 | [
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
... | [
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"6163bc2446d2182924547caa153c05dcb593155c55a44db378b3b0d6f5b23580",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"672e7a067acfdfe13bc5ac62d7dbb50ffee862f4d02f1ea8a347e88aa4858ccb",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21... | 1.64 |
chembl:1643064 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12",
"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O",
"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1",
"Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O",
... | [
"58e7e4c2f557623295b986a55ad45029eb784ace530cf3881de3d49c0d1a32b7",
"6163bc2446d2182924547caa153c05dcb593155c55a44db378b3b0d6f5b23580",
"a0c0bbc74b7e1c19cb73a2dfa336b4cf75180c5e34418c3fdf01becdb56e168d",
"672e7a067acfdfe13bc5ac62d7dbb50ffee862f4d02f1ea8a347e88aa4858ccb",
"c8c916d2e6dcddaea1d75b0f6bb5ed59d21... | 1.637 |
chembl:1643064 | CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1 | cc33824915d223f1f9a743467c8f773f4408a72dcdf9721d790867dbafa4f7e3 | [
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O",
"Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"C=CC(=... | [
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"aa1cec78f6efacb261c763c7335039975b360dfb03c618ceefa5fafe04cb0ca9",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"4431912e49733bcaac4f7cd358cf68dae435ac0bc50dbb64cc319f1effaa23cd",
"df759610638a5431a990937758f72ed9b53... | 1.637 |
chembl:1643064 | COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N | c749e37963118af5747ab6b38bbfd9b56f23c0e91c936e4e8f5a9f10a2a6cf1b | [
"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F",
"C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1",
"O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O",
"Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"C=CC(=... | [
"7d599c93a6a9b2b5f672a7239df27caa75c430a7a0ebb86315edc4eabc03f654",
"aa1cec78f6efacb261c763c7335039975b360dfb03c618ceefa5fafe04cb0ca9",
"7c03935472a7b29925a0fc13aa463b741aeda6e3bf53f3d3ec8f1ed7d5fc0b36",
"4431912e49733bcaac4f7cd358cf68dae435ac0bc50dbb64cc319f1effaa23cd",
"df759610638a5431a990937758f72ed9b53... | 1.635 |
chembl:1643064 | COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N | c749e37963118af5747ab6b38bbfd9b56f23c0e91c936e4e8f5a9f10a2a6cf1b | [
"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1",
"Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"COc1cc2nccc(Oc3ccc(... | [
"a83ba8a661a6bbff0f426f80ca3cce67450bd4516f8dec99a7b91f2ce2495102",
"c941d15e9f4c172cc14efe5e3c3fcae80ec4d0c5bb125fc9c83058751f0afd67",
"5ca2aa51da604d85d793aae662dceeaa7397d6b9365a3841e1c77bf7b2109ff7",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0... | 1.635 |
chembl:1643064 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253 | [
"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1",
"Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2o1",
"COC1C(=O)C(C)C[C@H](C)/C=C/C=C/C=C(\\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)C(C)=CC(C)[C@H]1O",
"COc1cc2nccc(Oc3ccc(... | [
"a83ba8a661a6bbff0f426f80ca3cce67450bd4516f8dec99a7b91f2ce2495102",
"c941d15e9f4c172cc14efe5e3c3fcae80ec4d0c5bb125fc9c83058751f0afd67",
"5ca2aa51da604d85d793aae662dceeaa7397d6b9365a3841e1c77bf7b2109ff7",
"68723614d6df0a638724863e9a45347e2a26def000bb6fa7c5ae34d4bf81984b",
"6e4b41ac6b38c0250286f0f3a6b8469a3d0... | 1.630333 |
chembl:1643064 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 9f2ba35f113f94a515a7e598191e6527dd11b697d9c24823ebced5ea77e9e253 | [
"C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl",
"N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21",
"O=c1[nH]... | [
"3f42f90ef4e5f5539dcdb4ed1c34b9f24769ddc74036ed33f8ebd4cd34c224a7",
"b41af2cd1487de6046fd7f9d2bea3a1db3caed233851f05ba0cf0df5abcd55f0",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"39a2d9f0b845c9544cc866011679de14f64... | 1.630333 |
chembl:1643064 | NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1 | b46eb6198b5a8293a7fe181aa89620f213c415a5a8e66d7658022565e1a1279a | [
"C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl",
"N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1",
"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21",
"O=c1[nH]... | [
"3f42f90ef4e5f5539dcdb4ed1c34b9f24769ddc74036ed33f8ebd4cd34c224a7",
"b41af2cd1487de6046fd7f9d2bea3a1db3caed233851f05ba0cf0df5abcd55f0",
"b15be1250b16fc1b0d877bd41d8cddb982d87e32d4d6100655847bb6dec9577c",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"39a2d9f0b845c9544cc866011679de14f64... | 1.627333 |
chembl:1643064 | NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1 | b46eb6198b5a8293a7fe181aa89620f213c415a5a8e66d7658022565e1a1279a | [
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
"O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1",
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1"... | [
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1",
"058237bc029ac03eba31bf559fafe14411cd429740778919412af696a05871c9",
"133e5664b8caeabe6884ea1abf9470a413a... | 1.627333 |
chembl:1643064 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)[nH]n1",
"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1",
"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1",
"O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1",
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1"... | [
"1fb3a88091e53eae4b31cda4ad4c391d830ba2196a5a6b33724402c135889e8f",
"03fe31dd192cbdbd88f074c7fe225ca564c08113b62bfbad7853d3a4128b7e5e",
"1e08ced9070c1b2111ba72899feb04a5116382b292a5999a80b058e10a1451e1",
"058237bc029ac03eba31bf559fafe14411cd429740778919412af696a05871c9",
"133e5664b8caeabe6884ea1abf9470a413a... | 1.621667 |
chembl:1643064 | O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 | 417657c8cffebb6cd7f4c0ab42ef1461fba567069f097bb0972c7a538445d5d7 | [
"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
"C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1",
"CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C",
"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1",
"Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1",
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)C... | [
"2c90557854a835d4912e3c9af8a457246f2d8e606cd41d7730724f22ade79125",
"29a51f8dbad658b61ffc5c7b4d9694fc484425b413a70f2ac922fcce74157337",
"eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d",
"0446ee22aa2bf19292774fa710252f95dd85ba5a227aeb3b37c9b57a6dda4644",
"57834cbc78bae66c32b7d36a68a1bd3c5d8... | 1.621667 |
chembl:1643064 | Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1 | f2b4dfe3265cb54850c736b7c9fd0237fa79e148550631c9daa3741630bbf21d | [
"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",
"C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1",
"CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C",
"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1",
"Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1",
"CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)C... | [
"2c90557854a835d4912e3c9af8a457246f2d8e606cd41d7730724f22ade79125",
"29a51f8dbad658b61ffc5c7b4d9694fc484425b413a70f2ac922fcce74157337",
"eee15828363811a66dd744f1d606be9db76779057fb6107c64b09410bc3ab13d",
"0446ee22aa2bf19292774fa710252f95dd85ba5a227aeb3b37c9b57a6dda4644",
"57834cbc78bae66c32b7d36a68a1bd3c5d8... | 1.613667 |
chembl:1643064 | Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1 | f2b4dfe3265cb54850c736b7c9fd0237fa79e148550631c9daa3741630bbf21d | [
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)cc... | [
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"53dd78550fcdd62d1a2cfbf3265e070a31f... | 1.613667 |
chembl:1643064 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21",
"COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)cc... | [
"50da9161b89711ac9472b61e4d18d09b68b8b07bdda67c48fa4e3694dde4a1ce",
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"aac798bdd84624cc6cb40903457a9ff95fca1129b7556398cefdc51e4252a0ea",
"07f5f90c70f6c7507f21c0ca2c8f5ece7d273037232c2d023e715bb6e5695588",
"53dd78550fcdd62d1a2cfbf3265e070a31f... | 1.613667 |
chembl:1643064 | CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 | 0d477b3a60bf416a725a0ccf871135b516bc0cde449d8b7d20c7d416623d8678 | [
"COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1",
"Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1",
"COCCNC... | [
"118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"9c7bd6e4a2ecf34764806ad303899ef8abcdd78eec6037058cf8c6a7c23d5390",
"0fccaa342e3010ef963aae30ca73acb873c... | 1.613667 |
chembl:1643064 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3",
"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O",
"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1",
"Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1",
"Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1",
"COCCNC... | [
"118093e651f90395eb81cda12408cc824059a282d758fa720e19ffa40bbf2f15",
"c45f96a7b8f86f13e57155f59f4462e826e38b4946bf579ce4b37ca64face68e",
"0b8812ce0a20104ad347ea2b78d6ceabe9676382b413574330cb8f9c8f6723b3",
"9c7bd6e4a2ecf34764806ad303899ef8abcdd78eec6037058cf8c6a7c23d5390",
"0fccaa342e3010ef963aae30ca73acb873c... | 1.612333 |
chembl:1643064 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | c243b2eb5a6d7512158ddf42d48d861032e97928a3630280dcd6d600ca7c918d | [
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1",
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1",
"CNS(=O)(=O)N... | [
"bb7279aa345488768cd246f7d2d02b588df89d1ed20892bfe315d2ae0d4c3f77",
"74d361edad70d9242799fbb83407b6448440ce11c4dd776ce9ce3eacabc13c51",
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.612333 |
chembl:1643064 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",
"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1",
"COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1",
"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1",
"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1",
"CNS(=O)(=O)N... | [
"bb7279aa345488768cd246f7d2d02b588df89d1ed20892bfe315d2ae0d4c3f77",
"74d361edad70d9242799fbb83407b6448440ce11c4dd776ce9ce3eacabc13c51",
"b1977853e258094c0499bb0cbdef5c49fa1062c1b0d5c103ef2f8f2426e9309b",
"bfbf1776bf429fafdbe56808824fe6f3ca75027465f19b126ec22f9de7bbad2e",
"1d622a6751f828a8f5dfa943ae09921de2d... | 1.610333 |
chembl:1643064 | COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1 | fd20e652dd0ac0e4006d8fc0fbaecd7a14f73ee6741a3d41e427c8716231049b | [
"Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21",
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"C[C@H]1CNCCCN1S(... | [
"d3bc0e1cef57ee6e5a93429868f04f913e9d0c270ffd312c3bc83e0c13d78103",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"b4c752bdd2683d0f2a90a18457df060d4f7d17a8e6ce62a736ad83208735ce8a",
"5655e778953bfeb416932f662f913bd2e2b... | 1.610333 |
chembl:1643064 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab | [
"Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1",
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21",
"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F",
"C[C@H]1CNCCCN1S(... | [
"d3bc0e1cef57ee6e5a93429868f04f913e9d0c270ffd312c3bc83e0c13d78103",
"d3cd41e66be72a4a6e3340d7dcc959252701159bc80fd2fada43adc2f29d9930",
"4f537215c7d3537f00773e6e4c6b80c8a9619b82691f70f8753978c2a19a77cd",
"b4c752bdd2683d0f2a90a18457df060d4f7d17a8e6ce62a736ad83208735ce8a",
"5655e778953bfeb416932f662f913bd2e2b... | 1.610333 |
chembl:1643064 | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 921e8c8807fd807f1b1dd5ebc7126467787a4b4a562570559f839a94e8f0c6ab | [
"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1",
"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1",
"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",
"FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1",
"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c... | [
"aeac5c5e1444765a10035a95b17db4112fb6be34e976e893d6cd043a81ec2bd6",
"dcac9a0357262aca89ad14ee1d2c310cd8cddb6b61266d37979aafcfe3de813f",
"651ecc70ce060187e7f38be070dbcfadcedbe737f25e0cd33389fc8f528303e9",
"4017b39ec954c7e6412ac2f048b9bd94a3c44e8fa782a7d4d58f8b943f034f32",
"76003f2212a5de6157ea8a8a92024a61a7b... | 1.610333 |
chembl:1644335 | CCN=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NCC)cc3)c(C)c2C)cc1 | 23203f965cd9b0e26ad94cea6bdb1638781649a9d56a73dfe2722d60dc95f07e | [
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-... | [
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf3302ca9685f12e7c63e690d789a52f4",
"47b68a0dbf9cab540ce6e7c452a7c33574a... | 1.592333 |
chembl:1644335 | CCN=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NCC)cc3)c(C)c2C)cc1 | 23203f965cd9b0e26ad94cea6bdb1638781649a9d56a73dfe2722d60dc95f07e | [
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(... | [
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec8... | 1.592333 |
chembl:1644335 | N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 | b25f278253f57f0e7ff5d74ab9c9a87789c7dc51b7ffebb2588da51c5b9c534c | [
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(... | [
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec8... | 1.585 |
chembl:1644335 | N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 | b25f278253f57f0e7ff5d74ab9c9a87789c7dc51b7ffebb2588da51c5b9c534c | [
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=... | [
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e7621... | 1.585 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1C | 0dc0bcf4358a0a7a749343cdfbbf39c667beef4d7e378d79386e6ee0c717efb2 | [
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=... | [
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e7621... | 1.582333 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1C | 0dc0bcf4358a0a7a749343cdfbbf39c667beef4d7e378d79386e6ee0c717efb2 | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
... | [
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e... | 1.582333 |
chembl:1644335 | COCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1Cl | 8a9ec9b5d393ec61f42c1c0bdb16f9dd38345e62a31ac8629fa77ce274b4f197 | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
... | [
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e... | 1.576667 |
chembl:1644335 | COCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1Cl | 8a9ec9b5d393ec61f42c1c0bdb16f9dd38345e62a31ac8629fa77ce274b4f197 | [
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",... | [
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd962940ba586b00ac90dad258a5a430c",
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed... | 1.576667 |
chembl:1644335 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | 4fb5a694f537eaa644ee14b8c75a8efda7f9202e31d42f817981befee20b428f | [
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",... | [
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd962940ba586b00ac90dad258a5a430c",
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed... | 1.576667 |
chembl:1644335 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | 4fb5a694f537eaa644ee14b8c75a8efda7f9202e31d42f817981befee20b428f | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)... | [
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf3302ca9685f12e7c63e690d789a52f4",
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e... | 1.576667 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)NC(C)C)cc2)oc(-c2ccc(C(=N)NC(C)C)cc2)c1C | 75d5530c0c35b503feea015a3258be8a326d5c4460edfdba4c5cef3b4b3eca00 | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)... | [
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf3302ca9685f12e7c63e690d789a52f4",
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e... | 1.576667 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)NC(C)C)cc2)oc(-c2ccc(C(=N)NC(C)C)cc2)c1C | 75d5530c0c35b503feea015a3258be8a326d5c4460edfdba4c5cef3b4b3eca00 | [
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccc... | [
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae6... | 1.576667 |
chembl:1644335 | CCCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1Cl | 54806cc65f8b91cd496004f1f226798983e8455ea7cf66ae3269afcb9199100c | [
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccc... | [
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae6... | 1.57 |
chembl:1644335 | CCCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1Cl | 54806cc65f8b91cd496004f1f226798983e8455ea7cf66ae3269afcb9199100c | [
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)... | [
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e74485... | 1.57 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)NCC(C)C)cc2)oc(-c2ccc(C(=N)NCC(C)C)cc2)c1C | d3d7a36a33402a418bcabad27fff0eceed46a95ef8c291879d167343ec5dc823 | [
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)... | [
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e74485... | 1.569 |
chembl:1644335 | Cc1c(-c2ccc(C(=N)NCC(C)C)cc2)oc(-c2ccc(C(=N)NCC(C)C)cc2)c1C | d3d7a36a33402a418bcabad27fff0eceed46a95ef8c291879d167343ec5dc823 | [
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C... | [
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661... | 1.569 |
chembl:1644335 | N=C(N)c1ccc(NC(=O)Nc2ccc(C(=N)N)cc2)cc1 | 6b4db563834474775b9a2df12dcf9ed0033fe354b759bc6d6d1b61bf426e5e86 | [
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C... | [
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661... | 1.564333 |
chembl:1644335 | N=C(N)c1ccc(NC(=O)Nc2ccc(C(=N)N)cc2)cc1 | 6b4db563834474775b9a2df12dcf9ed0033fe354b759bc6d6d1b61bf426e5e86 | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
... | [
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd962940ba586b00ac90dad258a5a430c",
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d... | 1.564333 |
chembl:1644335 | O=C(CCCCCCC(O)=NO)Nc1ccccc1 | da5e4ae9d5a52ea28b57b9149c49bdac57d4544e156b43a0767b90bd6e6fc7a6 | [
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
... | [
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd962940ba586b00ac90dad258a5a430c",
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d... | 1.561 |
chembl:1644335 | O=C(CCCCCCC(O)=NO)Nc1ccccc1 | da5e4ae9d5a52ea28b57b9149c49bdac57d4544e156b43a0767b90bd6e6fc7a6 | [
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1... | [
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf3302ca9685f12e7c63e690d789a52f4",
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d68348... | 1.561 |
chembl:1644335 | CCCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COCCC | 21df83e353e19878ffe45d80f80e615a16939821d73d9c5f9d20b289db501b38 | [
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(CCO)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CCN(CC)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1... | [
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf3302ca9685f12e7c63e690d789a52f4",
"47b68a0dbf9cab540ce6e7c452a7c33574a7470639ea9025eccd50fea33f01ac",
"e6a97fbfd4d836106ad46a3584ece08d16e9f15256787a0abab33d87207c1d59",
"abb0f347b51b8e1c551258ac7a7e0d68348... | 1.558667 |
chembl:1644335 | CCCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COCCC | 21df83e353e19878ffe45d80f80e615a16939821d73d9c5f9d20b289db501b38 | [
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(... | [
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd96... | 1.558667 |
chembl:1644335 | CCOC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1 | 0be772afc3215b43123a59c5ea220bc6336b1db402ecbc2a164007799e84acab | [
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(... | [
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f855f38d79ed4f0bfc9f08fcb45bcbf",
"51527efc7439938d2f38295aff458ebfec838c581d2fd58f0436356733936af1",
"687ae78937c86a52c2968aa042b51c1fae660debc3c0b04111a0cb19ebfcadaf",
"ee1661076b04c02045c5c6e32dac085bd96... | 1.544 |
chembl:1644335 | CCOC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1 | 0be772afc3215b43123a59c5ea220bc6336b1db402ecbc2a164007799e84acab | [
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(... | [
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf33... | 1.544 |
chembl:1644335 | CCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COCC | 1c10ae84eaf1463d0674e2a4ecdcd395420453119ef5cafa99dee387397d62f0 | [
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CON=C(N)c1ccc(-c2oc(-c3ccc(C(=N)NOC)cc3)c(C)c2C)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)c(-c3ccc(... | [
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab276b2bb5c283b79a3f0a4cef56c0fd",
"9e86e84925ad87cf6881051e2b5117e762109c15138337a81cbc583f90c30bf0",
"5b3101de020e044dfe8b3de241e97e744852ee90a4d61f1fa390b6ca87858fa3",
"9aa4c3dca16fa1701fe9f6b03a0475bcf33... | 1.544 |
chembl:1644335 | CCOCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COCC | 1c10ae84eaf1463d0674e2a4ecdcd395420453119ef5cafa99dee387397d62f0 | [
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c... | [
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f8... | 1.544 |
chembl:1644335 | COCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COC | f75dbeea145aa2511de9a2d1c873e42cb6d5c1da9e581653c5fa3856aaa14321 | [
"CN(C)CCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(N=C(NCCN2CCCCC2)Nc2ccc(C(=N)N)cc2)cc1",
"CCN(CC)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1",
"CN(C)CCCCNC(=O)Cc1cc(-c... | [
"abb0f347b51b8e1c551258ac7a7e0d6834833733c50562d259d5ef00627de478",
"7bc6b47f95da7f5ca0deb5689e6242964e7299982262ec44dd9ebbcf77d3e8cf",
"9a62150b551d6e475271ebe3cb133c7166e9c17410771ff9507fe184d57fa91c",
"135cae4a5cb1e4456eebc105a884bed8661590024e2bac0486e410f013294085",
"068702ef05517040d5df59de3f5e37586f8... | 1.543333 |
chembl:1644335 | COCc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1COC | f75dbeea145aa2511de9a2d1c873e42cb6d5c1da9e581653c5fa3856aaa14321 | [
"N=C(N)c1ccc(N=C(NCCc2ccccc2)Nc2ccc(C(=N)N)cc2)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCN3CCOCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"CN1CCN(C(=O)Cc2cc(-c3ccc(C(=N)N)cc3)oc2-c2ccc(C(=N)N)cc2)CC1",
"CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1",
"N=C(N)c1ccc(-c2cc(CC(=O)NCCCO)c(-c3ccc(C(=N)N)cc3)o2)cc1",
"... | [
"ee1661076b04c02045c5c6e32dac085bd962940ba586b00ac90dad258a5a430c",
"7c29a0d9cd8f704766d17ccdfdfb0b8665b097046d4df1cea4c4b6e73620d327",
"0a53da8b6af5e5da583c96f69335115c2ed008bd233d63b2c07e75810c6e7f25",
"ee4ffbc6f395b6681a90920f83ccf7bf57d0107ace7909af4ed11227fd20b767",
"be538aca311bb8ae5647ddd009d72021ab2... | 1.543333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)cc1OC | 7a12c5e266b7e24862044f15b73ca9431f52b1c0078d6f44ee62b9bbc6546b7b | [
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F",
"COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4F)c32)ccc1Cl",
"COc1cc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)ccc1F",
"COc1ccc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-... | [
"4e13a57185b7a2a7fe11cf97342829d7bcc90b2223fde9713a506661aa5f9507",
"7ce6d401205e187f5b45f7c429dac97f8103e875b365dcc126b1a378cac0752f",
"62dd4e5d728031fbc09f5581cf9023551bf7f3abc15380d2f84f90d9f7191f03",
"4143dfbd64db6dc26f7b6b23145f32d546fcb424d64e9cd32f90b44ac5be45d4",
"23b498dbf10925091e4b6ade63d0a6295f3... | 1.625333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)cc1OC | 7a12c5e266b7e24862044f15b73ca9431f52b1c0078d6f44ee62b9bbc6546b7b | [
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4OC)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2(CO)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1ccc([C@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC",
"CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)c... | [
"3f817860713d6882e6428461ba999c0a1753ffd33dab1efcad97ba4ee4ab2b2a",
"21cc6c03b8b031460164320d6490a70874fa5c97f60a392ae6ee1a3385809fe2",
"f0f54a5c59e7ea458deb6e02cd1713293f260c4ffcaea841bc5f6d55906d7ce1",
"16882b30a2770af8723192a40d60080d6b9027d9e04a2ca849f7c316b8ef3409",
"2e62dc1cededa48bfd98b9b5f0ddfb1358a... | 1.625333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)cc1OC | 1f2e0370df957d5f3d99f3d725a55a336add9da87cfaa828a1671fe8be0fe24d | [
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4OC)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2(CO)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1ccc([C@H]2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC",
"CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)c... | [
"3f817860713d6882e6428461ba999c0a1753ffd33dab1efcad97ba4ee4ab2b2a",
"21cc6c03b8b031460164320d6490a70874fa5c97f60a392ae6ee1a3385809fe2",
"f0f54a5c59e7ea458deb6e02cd1713293f260c4ffcaea841bc5f6d55906d7ce1",
"16882b30a2770af8723192a40d60080d6b9027d9e04a2ca849f7c316b8ef3409",
"2e62dc1cededa48bfd98b9b5f0ddfb1358a... | 1.622 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)cc1OC | 1f2e0370df957d5f3d99f3d725a55a336add9da87cfaa828a1671fe8be0fe24d | [
"COc1cc(C2CCCc3nc(SCc4cc(F)cc(Cl)c4)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)c1",
"COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCCO4)CCC3)cc1",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4... | [
"7c7fcaf1213c5257213509def591160da8778965d4c27500d5fc17b827c64387",
"e67b56625660a138cafbcbc4ab4fd3b030adec2b2c33f0e64a57a277c7d0fdf1",
"4ae986d9c9997fdb3dfc6e316869158ec7013da9ba5284dec4648e63a72a0efe",
"8730d7746b45472bff3852ad0dee0b45eedab3318a2175a662aa844451816adb",
"e72bfc365dd07db838dfb91454aff02d61f... | 1.622 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC | 70ee73a8e1dea52cea9b149ebb9fc2db0ddcbe5fd420dec48907060034143e44 | [
"COc1cc(C2CCCc3nc(SCc4cc(F)cc(Cl)c4)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)c1",
"COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCCO4)CCC3)cc1",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4... | [
"7c7fcaf1213c5257213509def591160da8778965d4c27500d5fc17b827c64387",
"e67b56625660a138cafbcbc4ab4fd3b030adec2b2c33f0e64a57a277c7d0fdf1",
"4ae986d9c9997fdb3dfc6e316869158ec7013da9ba5284dec4648e63a72a0efe",
"8730d7746b45472bff3852ad0dee0b45eedab3318a2175a662aa844451816adb",
"e72bfc365dd07db838dfb91454aff02d61f... | 1.620333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC | 70ee73a8e1dea52cea9b149ebb9fc2db0ddcbe5fd420dec48907060034143e44 | [
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCO4)CCC3)cc1",
"COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F",
"COc1cc(C2(CF)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)ccc1... | [
"6ba9814c288bf7d3e9db9b6a5e01aefd9aee1adb15893193f1009faa92952efa",
"09976e35c4444aa1280aaeb1f1c19bacd92fcad6feed2a550f19a24462d93eab",
"0e9f3327f4d6763ba66789e5f6b962c52f026bd6de7a83a6d9be92f8f354b661",
"629ef2d57ee9e8465795d3e54ef4eee7aebb2f44e11a516f4f4967a33a89f6b5",
"4cee29eef79c37e29d179c79fad10598da1... | 1.620333 |
chembl:1650953 | COc1cc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)ccc1F | 35eff00471016ea66e2c363b5f7492f947579cc28a1119e36069627fd9118650 | [
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCO4)CCC3)cc1",
"COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1F",
"COc1cc(C2(CF)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)ccc1... | [
"6ba9814c288bf7d3e9db9b6a5e01aefd9aee1adb15893193f1009faa92952efa",
"09976e35c4444aa1280aaeb1f1c19bacd92fcad6feed2a550f19a24462d93eab",
"0e9f3327f4d6763ba66789e5f6b962c52f026bd6de7a83a6d9be92f8f354b661",
"629ef2d57ee9e8465795d3e54ef4eee7aebb2f44e11a516f4f4967a33a89f6b5",
"4cee29eef79c37e29d179c79fad10598da1... | 1.614 |
chembl:1650953 | COc1cc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)ccc1F | 35eff00471016ea66e2c363b5f7492f947579cc28a1119e36069627fd9118650 | [
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(Cl)c4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(F)c4)c32)ccc1Cl",
"COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C)c4)c32)ccc1Cl",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4... | [
"7472df276f5c65a2e39b64a7902596d016de0f6bc341152b42b3f58e05bbb44c",
"5c40f25dfd82b87602b9c93bcec99fb980845c1a533a4ef93eacb66152aa71f9",
"3c3d962b80ae3bed08307af482183bb3880873c8170303663d731186b8a99be6",
"98ddaf7e5720c9086d7a8cef1d557450a89e8fd468866851c47afe967357e1a7",
"4e13a57185b7a2a7fe11cf97342829d7bcc... | 1.614 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)cc1OC | 8fd53e1004fe3978c9bc050ca886b0490b3f97ceaac134c39b5810509b183eb7 | [
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(Cl)c4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(F)c4)c32)ccc1Cl",
"COc1ccc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(C)c4)c32)ccc1Cl",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4... | [
"7472df276f5c65a2e39b64a7902596d016de0f6bc341152b42b3f58e05bbb44c",
"5c40f25dfd82b87602b9c93bcec99fb980845c1a533a4ef93eacb66152aa71f9",
"3c3d962b80ae3bed08307af482183bb3880873c8170303663d731186b8a99be6",
"98ddaf7e5720c9086d7a8cef1d557450a89e8fd468866851c47afe967357e1a7",
"4e13a57185b7a2a7fe11cf97342829d7bcc... | 1.612333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)cc1OC | 8fd53e1004fe3978c9bc050ca886b0490b3f97ceaac134c39b5810509b183eb7 | [
"COc1cc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)ccc1F",
"COc1ccc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4OC)n... | [
"4143dfbd64db6dc26f7b6b23145f32d546fcb424d64e9cd32f90b44ac5be45d4",
"23b498dbf10925091e4b6ade63d0a6295f3718a8e615b82f177d9c6e5093c66d",
"be7fdde8fda6cadf27f65e5809b5c877fa39d5e87dbd0a0ba31d20b0196b5519",
"20a602c7c6240724e6476714e809f7423b875c287854af3bff590bc55eac8cab",
"3f817860713d6882e6428461ba999c0a175... | 1.612333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)cc1OC | 42a595efa3475b8f0f58f506821962353303e5e1d772ac32749d44563a06fb00 | [
"COc1cc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)ccc1F",
"COc1ccc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4OC)n... | [
"4143dfbd64db6dc26f7b6b23145f32d546fcb424d64e9cd32f90b44ac5be45d4",
"23b498dbf10925091e4b6ade63d0a6295f3718a8e615b82f177d9c6e5093c66d",
"be7fdde8fda6cadf27f65e5809b5c877fa39d5e87dbd0a0ba31d20b0196b5519",
"20a602c7c6240724e6476714e809f7423b875c287854af3bff590bc55eac8cab",
"3f817860713d6882e6428461ba999c0a175... | 1.612 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)cc1OC | 42a595efa3475b8f0f58f506821962353303e5e1d772ac32749d44563a06fb00 | [
"CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4ccc(F)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4cc(F)ccc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4cc(F)cc(Cl)c4)n(-c4ccc(F)cc4)c32)c... | [
"16882b30a2770af8723192a40d60080d6b9027d9e04a2ca849f7c316b8ef3409",
"2e62dc1cededa48bfd98b9b5f0ddfb1358a81f09846dd16d6df446cb4e3ad5eb",
"88c4da68dabd52ac6340d100ab55b292707934fac15b77a87aafa1548ebd14d1",
"be62fb468251f4676141d87660c05194b190a3f684db426b0b1745aa698eb20c",
"7c7fcaf1213c5257213509def591160da87... | 1.612 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC | 95218bf0e094eb4e8b004957a992c524d0f6037509042279ed7642be27d02b29 | [
"CCC1(c2ccc(Cl)c(OC)c2)CCCc2nc(SCc3c(F)cccc3Cl)n(-c3ccc(F)cc3)c21",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4ccc(F)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4cc(F)ccc4F)n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1cc(C2CCCc3nc(SCc4cc(F)cc(Cl)c4)n(-c4ccc(F)cc4)c32)c... | [
"16882b30a2770af8723192a40d60080d6b9027d9e04a2ca849f7c316b8ef3409",
"2e62dc1cededa48bfd98b9b5f0ddfb1358a81f09846dd16d6df446cb4e3ad5eb",
"88c4da68dabd52ac6340d100ab55b292707934fac15b77a87aafa1548ebd14d1",
"be62fb468251f4676141d87660c05194b190a3f684db426b0b1745aa698eb20c",
"7c7fcaf1213c5257213509def591160da87... | 1.609333 |
chembl:1650953 | COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC | 95218bf0e094eb4e8b004957a992c524d0f6037509042279ed7642be27d02b29 | [
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCCO4)CCC3)cc1",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4)c32)ccc1Cl",
"COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)cc1",
"COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(Cl)cc4)c32)ccc1Cl",
"Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(... | [
"8730d7746b45472bff3852ad0dee0b45eedab3318a2175a662aa844451816adb",
"e72bfc365dd07db838dfb91454aff02d61f085d6280f190d715cbd7be5cbee3c",
"22a3ca640d89ddb24f7edee62adeb6a562c92737ccf3fbdd8e9ba823c254bf5c",
"10e9eeb1cfe7886475c072b10dbe1f0343fe93241cd69aa1d8c20ba61a2a5531",
"6ba9814c288bf7d3e9db9b6a5e01aefd9ae... | 1.609333 |
chembl:1665423 | Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1 | c249e0a2f6206b44972a33f993bec9cab00e73910193abbd77d102e2ef88788e | [
"Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"Clc1cc(Cl)c2c(Cc3c[nH]c4cc(Cl)cc(Cl)c34)c[nH]c2c1",
"Oc1[nH]c2ccccc2c1Cc1ccc2[nH]ccc2c1",
"COC(=O)c1ccc2... | [
"e69f8319837cf02fc558b29538dbcf7de8a59d4f5777e9372e65453cf91f8b14",
"9cab3bbab19ff4661d6c77132d8c603f375aed88cc2f6db7f01bdfa4c31d490b",
"a619001c11ff01a4a2dcc5199345c289ce71e18d7d43e18e303f1512ff631266",
"9ffacca1d077b94eb8db64f5a568bcf1f927e6f849f2e86e61bea70b31cf1827",
"b191f902798da315087cf7b4516347a82b6... | 1.654333 |
chembl:1665423 | Fc1cc(F)c2[nH]cc(Cc3c[nH]c4c(F)cc(F)cc34)c2c1 | c249e0a2f6206b44972a33f993bec9cab00e73910193abbd77d102e2ef88788e | [
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1",
"O=Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C=O)cc34)c2c1",
"Oc1[nH]c2ccc(F)cc2c1Cc1c[nH]c2ccc(F)cc12",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"Cc1ccc2c(Cc3c[nH]c4cc(C)ccc34)c[nH]c2c1",
"Fc1cc2cc[nH]c2cc1F",
"c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1"
] | [
"e861dfd670d9976e28e41cbcc3267d1403221f0997569b0c2391bf3b44f2e6c3",
"2881c6ced01d2c8d465b134d1f235e4a0996845005237f798e185ee1fe0bf93d",
"b8824fe4578d3eee2cefe7284bbe4a20aaf7590a977a8fe2e39245f416e52a7a",
"d07da0a0c499e42d20a022d035eb90c8041dd649788209790ccd8163f30f1599",
"47d66df9731b2945b0a1a1cb00adb59cd38... | 1.654333 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1 | ffb3601914ca1d643f40036dafd4d42b38834529287c79bb7354cc840a588c98 | [
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1",
"O=Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C=O)cc34)c2c1",
"Oc1[nH]c2ccc(F)cc2c1Cc1c[nH]c2ccc(F)cc12",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"Cc1ccc2c(Cc3c[nH]c4cc(C)ccc34)c[nH]c2c1",
"Fc1cc2cc[nH]c2cc1F",
"c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1"
] | [
"e861dfd670d9976e28e41cbcc3267d1403221f0997569b0c2391bf3b44f2e6c3",
"2881c6ced01d2c8d465b134d1f235e4a0996845005237f798e185ee1fe0bf93d",
"b8824fe4578d3eee2cefe7284bbe4a20aaf7590a977a8fe2e39245f416e52a7a",
"d07da0a0c499e42d20a022d035eb90c8041dd649788209790ccd8163f30f1599",
"47d66df9731b2945b0a1a1cb00adb59cd38... | 1.645 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1 | ffb3601914ca1d643f40036dafd4d42b38834529287c79bb7354cc840a588c98 | [
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc2[nH]cc(Cc3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1",
"Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(F)cc43)c2c1",
"Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12",
"CCC(c1c[n... | [
"fca6d63fc3cec7f570fee6ad1d218dfa03001a3d41a8f414316fe16118083a4b",
"cdb3d825db059fc5ea1dca5769682c798528524302b69a2b0d240b551394ace7",
"e24ce0157a4c120efd393c05df0606ec1c76633c05d63491044a971a506d3a49",
"af8322bd9e50e9e7fc57bd335395036351af94410c524cbd64e44f59e4c6e168",
"e22afd95c4732f10f4f4737b993098bf4ea... | 1.645 |
chembl:1665423 | Fc1cccc2c(Cc3c[nH]c4c(F)cccc34)c[nH]c12 | 2cd25177ae6c0596ceeecc240f3a9f354e358f7fffbecb49ea491de526bd58cf | [
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12",
"O=[N+]([O-])c1ccc2[nH]cc(Cc3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1",
"Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(F)cc43)c2c1",
"Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12",
"CCC(c1c[n... | [
"fca6d63fc3cec7f570fee6ad1d218dfa03001a3d41a8f414316fe16118083a4b",
"cdb3d825db059fc5ea1dca5769682c798528524302b69a2b0d240b551394ace7",
"e24ce0157a4c120efd393c05df0606ec1c76633c05d63491044a971a506d3a49",
"af8322bd9e50e9e7fc57bd335395036351af94410c524cbd64e44f59e4c6e168",
"e22afd95c4732f10f4f4737b993098bf4ea... | 1.64 |
chembl:1665423 | Fc1cccc2c(Cc3c[nH]c4c(F)cccc34)c[nH]c12 | 2cd25177ae6c0596ceeecc240f3a9f354e358f7fffbecb49ea491de526bd58cf | [
"O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2c(Cc3c[nH]c4cc(OC)ccc34)c[nH]c2c1",
"c1ccc(COc2ccc3[nH]cc(Cc4c[nH]c5ccc(OCc6ccccc6)cc45)c3c2)cc1",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccc(F)cc34)c2c1",
"c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2",
"c1cnc2[nH]cc(Cc3c[nH]c4ncccc34)c2... | [
"513e609b47f300502886edd52fa5ca155e58966e72e6089bfddb905d1ad9ed2e",
"cde7adb7ab42dbcdb669ec092d7d92de7b9cf35014a468d8e0c85135d9d87ea5",
"07a920c1e56c2d28923ec4afe2de37cb53bd59dc9ab3d819ce11badee01e1dcc",
"daf4d11b4e2478718d5146dca976c84087e6921c453777b7a83c97459c87589c",
"b26d5a2f077abacc5a8c83a4bd149048137... | 1.64 |
chembl:1665423 | Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F | 8aaf0f9d25ce1df08454dd6c22ed449223c7030aec157da36ff9c5bcd470035f | [
"O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"COc1ccc2c(Cc3c[nH]c4cc(OC)ccc34)c[nH]c2c1",
"c1ccc(COc2ccc3[nH]cc(Cc4c[nH]c5ccc(OCc6ccccc6)cc45)c3c2)cc1",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccc(F)cc34)c2c1",
"c1cc2c(c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c1)OCO2",
"c1cnc2[nH]cc(Cc3c[nH]c4ncccc34)c2... | [
"513e609b47f300502886edd52fa5ca155e58966e72e6089bfddb905d1ad9ed2e",
"cde7adb7ab42dbcdb669ec092d7d92de7b9cf35014a468d8e0c85135d9d87ea5",
"07a920c1e56c2d28923ec4afe2de37cb53bd59dc9ab3d819ce11badee01e1dcc",
"daf4d11b4e2478718d5146dca976c84087e6921c453777b7a83c97459c87589c",
"b26d5a2f077abacc5a8c83a4bd149048137... | 1.632667 |
chembl:1665423 | Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F | 8aaf0f9d25ce1df08454dd6c22ed449223c7030aec157da36ff9c5bcd470035f | [
"Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1",
"Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"O=C1Nc2ccc(F)cc2C1=Cc1c[nH]c2ccc(F)cc12",
"Fc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"N#Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C#N)cc34)c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12",
"Cn1cc(Cc2c[nH]c3ccccc23)c2ccc... | [
"d893ca0b615a065f1acbe8145d695bf9312a9caf594305f40a3d6ffeef2df406",
"fb71c3c12129d44c7d5899e15e17196317fdd810352c71ccee01a8b7adbd2cea",
"7a2d697eb4d9f8e7fd5e2958be0b2b1dea216f34ee0a9d7a5dc7fee583c5c12c",
"069985997a7d670fb1529a8d8f2f886384cf9e8f2d8b51aadee74e146894ab83",
"93175a9c07eaf886ab612a9edbf53cace29... | 1.632667 |
chembl:1665423 | c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 | 6151542ec0afdad4f86c1d2e33d0607dbf397945ceea63b0f46bb1689b4c3ff3 | [
"Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1",
"Clc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"O=C1Nc2ccc(F)cc2C1=Cc1c[nH]c2ccc(F)cc12",
"Fc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1",
"N#Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C#N)cc34)c2c1",
"O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12",
"Cn1cc(Cc2c[nH]c3ccccc23)c2ccc... | [
"d893ca0b615a065f1acbe8145d695bf9312a9caf594305f40a3d6ffeef2df406",
"fb71c3c12129d44c7d5899e15e17196317fdd810352c71ccee01a8b7adbd2cea",
"7a2d697eb4d9f8e7fd5e2958be0b2b1dea216f34ee0a9d7a5dc7fee583c5c12c",
"069985997a7d670fb1529a8d8f2f886384cf9e8f2d8b51aadee74e146894ab83",
"93175a9c07eaf886ab612a9edbf53cace29... | 1.628333 |
chembl:1665423 | c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 | 6151542ec0afdad4f86c1d2e33d0607dbf397945ceea63b0f46bb1689b4c3ff3 | [
"CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1cccc2c(Cc3c[nH]c4c(OC)cccc34)c[nH]c12",
"COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12",
"Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1",
"Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12",
"O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1"
] | [
"8289bdc5883b81055c3858bf5b547403dc9d3cb1afc423b08e2892b9070fdd3b",
"92c88b8a35d975a6e0b8e7793a9d172a2037524724a763f282f0474bbdd5cd85",
"47c2791140e3acc80e80491f83e011b516beb334c2e36f574cecd7f97ddb27ee",
"c1a41ed2d6c82031e107aac798db088baa0e6ebb4efcfd01f7d5744ef01b900f",
"96a54c548d04255af54db5a726b048ef7a8... | 1.628333 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1 | df7f9f6166298f2cd1987dc37752cbfc0270d9dd2e0a9a6ab894e5d708266ea9 | [
"CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1cccc2c(Cc3c[nH]c4c(OC)cccc34)c[nH]c12",
"COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12",
"Clc1ccc2c(Cc3c[nH]c4cc(Cl)ccc34)c[nH]c2c1",
"Cc1[nH]c2ccccc2c1Cc1c(C)[nH]c2ccccc12",
"O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1"
] | [
"8289bdc5883b81055c3858bf5b547403dc9d3cb1afc423b08e2892b9070fdd3b",
"92c88b8a35d975a6e0b8e7793a9d172a2037524724a763f282f0474bbdd5cd85",
"47c2791140e3acc80e80491f83e011b516beb334c2e36f574cecd7f97ddb27ee",
"c1a41ed2d6c82031e107aac798db088baa0e6ebb4efcfd01f7d5744ef01b900f",
"96a54c548d04255af54db5a726b048ef7a8... | 1.627667 |
chembl:1665423 | Fc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1 | df7f9f6166298f2cd1987dc37752cbfc0270d9dd2e0a9a6ab894e5d708266ea9 | [
"Cn1cc(Cc2cn(C)c3ccccc23)c2ccccc21",
"CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12",
"COc1ccc2[nH]cc(Cc3c(O)[nH]c4ccccc34)c2c1",
"Fc1cc2c(Cc3c[nH]c4cc(Cl)c(F)cc34)c[nH]c2cc1Cl",
"COC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1",
"O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1",
"COc1ccc(C(c2c[nH]c3ccccc23)c2c[n... | [
"260106fc9b5eee5ee4a84d86b512b78a84a6b2e638cd379bb75a949f157ea33e",
"64605f82c0fafe4f3e56aeb00c85e94b5537d4572607f530edd8e94a28ee486e",
"d64c2b71f1500616c4cc44bf840c4a1f23a66cb799cf1d03764ee10649b723e7",
"e69f8319837cf02fc558b29538dbcf7de8a59d4f5777e9372e65453cf91f8b14",
"9cab3bbab19ff4661d6c77132d8c603f375... | 1.627667 |
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