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 |
|---|---|---|---|---|---|
pubchem:743085 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f | [
"CCCCN(CCCC)C(=S)S",
"C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O",
"Cc1ccc(C(C)(C)O)cc1",
"C=CC(=O)OCCCl",
"O=S(=O)(O)CC(S)CS",
"CCCCCCC(CO)CCCC",
"CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1"
] | [
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"0e15e24d5e2c3b34bb4d043e9bf382fc71578f1460f5cb1a2670c9d48d6ce1b3",
"9ef7f1a4d22c6f86a6dc0e9bc4173cec9da9477a060ae8bf3c8365e248809983",
"05ea1eb84a7c20282629b85666d66189f7f3f75dd4b15a5808dcd5fd92a94374",
"0d8a4b80851549deb8337380061585dea96... | 1.281489 |
pubchem:743085 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f | [
"O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1",
"CCCCOCCOC(C)=O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCOCCOCCO",
"CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O"
] | [
"44edf6e4691d7731c4adbf36b2376c23004998aac6ed755c0cb664b0dae4cf9d",
"2d4115dea9f2bc867b8c450a20cf9ca91772fa1cb76de6e0a0905050fcdd40a0",
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"0e0a0da548f329312ae105a1b40f1f7e3caf5d03935f7333321a687b1878448b",
"3cd60f2c4734bcf7a67d0168f29c22ec8f5... | 1.281489 |
pubchem:743085 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1",
"CCCCOCCOC(C)=O",
"COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCOCCOCCO",
"CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O"
] | [
"44edf6e4691d7731c4adbf36b2376c23004998aac6ed755c0cb664b0dae4cf9d",
"2d4115dea9f2bc867b8c450a20cf9ca91772fa1cb76de6e0a0905050fcdd40a0",
"a41b02cd1de121b29305bac643657829e5eee81905b31944eba52f2401dad9de",
"0e0a0da548f329312ae105a1b40f1f7e3caf5d03935f7333321a687b1878448b",
"3cd60f2c4734bcf7a67d0168f29c22ec8f5... | 1.280836 |
pubchem:743085 | CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 | 038af1e376e4d8ba5b950a9895707ee74afede794f58bba8f079cee71e653fcf | [
"OC/C=C/CO",
"C=C(C)C(=O)OC(C)C",
"CCCCC=O",
"Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O",
"CC(=O)Nc1ccc(C)cc1C",
"CNC(C)CC1CCCCC1",
"CC[Sn](Br)(CC)CC"
] | [
"a347a32fa2bcd9c304c33d6d84d97be16426ac5873524e3ec722954d72956c62",
"98e9fff2786d0e4e8620383054bf896659a54a06c82201006b8b9513e1ae0bd1",
"2a5ef43ae4f6d2d8bb80c67a8539dee4c913ce96a7460ec46f6cc20de2d810c0",
"e4e35bb9f92f1a84b16c93ba42eca6313239d52bdf6c1aa9a6e866610e6a4b8e",
"ddace9cc97a30ce4607024ebb6edb700c4a... | 1.280836 |
pubchem:743085 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab | [
"OC/C=C/CO",
"C=C(C)C(=O)OC(C)C",
"CCCCC=O",
"Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O",
"CC(=O)Nc1ccc(C)cc1C",
"CNC(C)CC1CCCCC1",
"CC[Sn](Br)(CC)CC"
] | [
"a347a32fa2bcd9c304c33d6d84d97be16426ac5873524e3ec722954d72956c62",
"98e9fff2786d0e4e8620383054bf896659a54a06c82201006b8b9513e1ae0bd1",
"2a5ef43ae4f6d2d8bb80c67a8539dee4c913ce96a7460ec46f6cc20de2d810c0",
"e4e35bb9f92f1a84b16c93ba42eca6313239d52bdf6c1aa9a6e866610e6a4b8e",
"ddace9cc97a30ce4607024ebb6edb700c4a... | 1.280836 |
pubchem:743085 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | fd8926639e328dcdf2fde5a7a33e3c07328d2e1c63001101e1fe099e7e636dab | [
"CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C",
"CC(=O)OC1CN2CCC1CC2",
"CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\\C(=O)O",
"CC(C)COC(=O)COc1ccc(Cl)cc1Cl",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCN(CCO)CCO",
"COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H... | [
"195b589de26d738d6acf226996766129976c49d88d2793821ee8b634effdcda2",
"be4e66c9e0476d5dda84e54e6724e3a37a09452216354bc531dbd5f1a4ca1a33",
"a507499dcc224b1af333750abaf0af72a45cd6ba50ec8d9d3d25c9090c74da59",
"1cc6f26317f537ea4cfe4d225753811b248e52d4ad2101aeeca9ed36f1138882",
"6110f18f23bcb405f6f795c42d126e29a34... | 1.280836 |
pubchem:743085 | CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1 | 2188b7f595b1db861098467062adbece354d037d5f588c548a1593cc0bca8098 | [
"CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C",
"CC(=O)OC1CN2CCC1CC2",
"CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\\C(=O)O",
"CC(C)COC(=O)COc1ccc(Cl)cc1Cl",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CCCCN(CCO)CCO",
"COC(=O)C1=C(C)N=C(C)C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H... | [
"195b589de26d738d6acf226996766129976c49d88d2793821ee8b634effdcda2",
"be4e66c9e0476d5dda84e54e6724e3a37a09452216354bc531dbd5f1a4ca1a33",
"a507499dcc224b1af333750abaf0af72a45cd6ba50ec8d9d3d25c9090c74da59",
"1cc6f26317f537ea4cfe4d225753811b248e52d4ad2101aeeca9ed36f1138882",
"6110f18f23bcb405f6f795c42d126e29a34... | 1.280458 |
pubchem:743085 | CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1 | 2188b7f595b1db861098467062adbece354d037d5f588c548a1593cc0bca8098 | [
"CSc1ccc(Cl)cc1",
"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1",
"CCO",
"C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C",
"CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"CCCN1CCCC(c2cccc(O)c2)C1",
"c1ccc(C2CO2)cc1"
] | [
"6d7e5e413f75a6192d688ccffcb28cfd5bed3d391d44cec24e5c280b67e53dcf",
"9fbe7469761f7b1f6e14eb53996a22d9d591935a9cfd5ee85a25d07c2e95238d",
"ab1de819ede91df490e6441934decfa9041b49f91d6bbadbba4df634ccff57fa",
"2e3de56870dc8b9b87a47a91be21d07009c27330419b3f445c12a9b6b3b17a0d",
"0eda3a12addbab2fdbabe3f3ed2cffb76ec... | 1.280458 |
pubchem:743085 | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | 61ea1990969c8e2a8933c18e990148849444eada37310eef449664388f70f3b6 | [
"CSc1ccc(Cl)cc1",
"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1",
"CCO",
"C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C",
"CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O",
"CCCN1CCCC(c2cccc(O)c2)C1",
"c1ccc(C2CO2)cc1"
] | [
"6d7e5e413f75a6192d688ccffcb28cfd5bed3d391d44cec24e5c280b67e53dcf",
"9fbe7469761f7b1f6e14eb53996a22d9d591935a9cfd5ee85a25d07c2e95238d",
"ab1de819ede91df490e6441934decfa9041b49f91d6bbadbba4df634ccff57fa",
"2e3de56870dc8b9b87a47a91be21d07009c27330419b3f445c12a9b6b3b17a0d",
"0eda3a12addbab2fdbabe3f3ed2cffb76ec... | 1.280181 |
pubchem:743085 | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | 61ea1990969c8e2a8933c18e990148849444eada37310eef449664388f70f3b6 | [
"NC(=O)Nc1ccc(Cl)cc1",
"Cc1ccc(O)cc1C",
"O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O",
"CC(Cl)(Cl)C(=O)O",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2",
"CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1"
] | [
"1f3a1eb859a669cad21d3c97b19f9df4a3116772931b0ff2bc9d64142e3338f0",
"efbf1bd3f7eb5b955415d07af4407aa411d316c5ba8b113a6e8d3c4c98feccb9",
"930195661774a7168d616d17eb2b3d18b5330cdb07272b14d25370c0f11a290f",
"2284ab2d6683f1f6d0fd9343a65175ee3fee790ccf1c567b61fd0e0b11439817",
"68ad96e4152b33925dbbf298b7b747d410a... | 1.280181 |
pubchem:743107 | CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C(C)c1ccccn1 | 92d2d68d9b5fa3901f818ca3649a62582a9811da256bfed652558aa0f7661b6f | [
"CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccncc3)no2)c1",
"CCOc1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(CNC(=O)c2ccccc2)on1",
"COC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"COc1ccccc1C(=O)N(Cc1cc(C(=O)N(C)C(C)c2ccccn2)no1)c1cccc(C(C)=O)c1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C... | [
"e362d28bd91f13f660693563f1ace69457d0ddfcf01bbedc37fec186ec4f5803",
"1b28c8bde37584cee235e413dcd3391383e1e5c61a5a1adfa5d6d6f2021a4ded",
"ba7277d9c93a44d235c54940f63f7c33fe1fb655c9208be8cb759df65d5f7bae",
"6b9700aae4423dff6974c03c2f97d515e3f0a6a666749143ced89e741a37ee1f",
"6eb2e01b226d3668729ada0b7f54110c868... | 1 |
pubchem:743107 | CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C(C)c1ccccn1 | 92d2d68d9b5fa3901f818ca3649a62582a9811da256bfed652558aa0f7661b6f | [
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc(Br)c2)on1",
"CC(=O)c1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc(Oc3ccccc3)c2)on1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccc(Cl)cc2)on1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc([N+](=O)[O-])c2)on1",
"CC(O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c... | [
"aad1e000f21f5e140d5cf1331173b5f85aff1454d39be54d516cb28bfb3e7ffe",
"99e8d5d25bb9de7bbfb1264f6a59b5a386dde679248f6cb732617e6a672444b6",
"209eced3761f83a677e5d5414496f07b6e08596796912bcc2f9837a696226e9c",
"a64b9297f60bfd436a4151075a12e358d22779ca1a671106b59c7d0296bbaa5a",
"8be816919e6e905374d8aeadfd0950a9920... | 1 |
pubchem:743107 | CC(=O)c1cccc(NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1 | e4dd77eae48b7d65f6855efbf134947e05e2c5db162d3e188c6a99f25f92746b | [
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc(Br)c2)on1",
"CC(=O)c1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc(Oc3ccccc3)c2)on1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccc(Cl)cc2)on1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2cccc([N+](=O)[O-])c2)on1",
"CC(O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c... | [
"aad1e000f21f5e140d5cf1331173b5f85aff1454d39be54d516cb28bfb3e7ffe",
"99e8d5d25bb9de7bbfb1264f6a59b5a386dde679248f6cb732617e6a672444b6",
"209eced3761f83a677e5d5414496f07b6e08596796912bcc2f9837a696226e9c",
"a64b9297f60bfd436a4151075a12e358d22779ca1a671106b59c7d0296bbaa5a",
"8be816919e6e905374d8aeadfd0950a9920... | 1 |
pubchem:743107 | CC(=O)c1cccc(NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1 | e4dd77eae48b7d65f6855efbf134947e05e2c5db162d3e188c6a99f25f92746b | [
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2cccc(F)c2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccccc2Cl)on1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2ccc(F)cc2)c1",
"Cc1cccc(C(=O)NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccc(F)c(F)c2)on1",
"COc1ccccc1C(=O)NC... | [
"c5984f9c6eff5bb478e8a6a5f863b398194cbb3937a0572b67d6de7a37cf7c19",
"764a68a68ffc00ed6262b0ed7cbc3e2e06fe70477e68385a8b0570ca8e2c7fbb",
"74a92d53f9de75ad441dae3d539b4af85b0988a1aeef393e9abcb7355f640e80",
"bfa73bf7fd6d5f9ebbb3e2d46bf34bb1cbb63279cf78f3ca5d12f27c61fe331b",
"32dc4ecc57d7333cba027f1d31089655e72... | 1 |
pubchem:743107 | CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccc3)no2)c1 | df03936d9666c34cd7a0402781cebe14d504d00720464560d496fb9d28c0a793 | [
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2cccc(F)c2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccccc2Cl)on1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2ccc(F)cc2)c1",
"Cc1cccc(C(=O)NCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(COc2ccc(F)c(F)c2)on1",
"COc1ccccc1C(=O)NC... | [
"c5984f9c6eff5bb478e8a6a5f863b398194cbb3937a0572b67d6de7a37cf7c19",
"764a68a68ffc00ed6262b0ed7cbc3e2e06fe70477e68385a8b0570ca8e2c7fbb",
"74a92d53f9de75ad441dae3d539b4af85b0988a1aeef393e9abcb7355f640e80",
"bfa73bf7fd6d5f9ebbb3e2d46bf34bb1cbb63279cf78f3ca5d12f27c61fe331b",
"32dc4ecc57d7333cba027f1d31089655e72... | 1 |
pubchem:743107 | CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccc3)no2)c1 | df03936d9666c34cd7a0402781cebe14d504d00720464560d496fb9d28c0a793 | [
"CC(=O)c1cccc(OCc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)no2)c1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2ccc(C)cc2)c1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)C2CCCC2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(CNC(=O)C2CCCC2)on1",
"CC(Cl)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N... | [
"705fdb580ab95fee863f4751c02c0e66c02d373531740520c0844f152a25757a",
"72704e762dc0a001087b57bcb9675d8f95059fc5166d6205ccc7986c51f1f942",
"728f7cdf218f89732ccbd022a6030261409fc0b90e4d41e92f810bb98a4f8903",
"36876c6f6fb45390c202f0f01f6ebacee882fcaa87984dc28c8205dc93d5fd32",
"cb5cf116b4f308f42cb30643d2dfc767fb3... | 1 |
pubchem:743107 | CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1 | 84a5d5e695bfdf06acbe2ed2058c96fe4b66a201b03503ff9be0855c818c4d25 | [
"CC(=O)c1cccc(OCc2cc(C(=O)NC(c3ccccn3)C(F)(F)F)no2)c1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)c2ccc(C)cc2)c1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)C2CCCC2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(CNC(=O)C2CCCC2)on1",
"CC(Cl)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N... | [
"705fdb580ab95fee863f4751c02c0e66c02d373531740520c0844f152a25757a",
"72704e762dc0a001087b57bcb9675d8f95059fc5166d6205ccc7986c51f1f942",
"728f7cdf218f89732ccbd022a6030261409fc0b90e4d41e92f810bb98a4f8903",
"36876c6f6fb45390c202f0f01f6ebacee882fcaa87984dc28c8205dc93d5fd32",
"cb5cf116b4f308f42cb30643d2dfc767fb3... | 1 |
pubchem:743107 | CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1 | 84a5d5e695bfdf06acbe2ed2058c96fe4b66a201b03503ff9be0855c818c4d25 | [
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(C)=O)c1",
"Cc1ccccc1OCc1cc(C(=O)N(C)C(C)c2ccccn2)no1",
"COc1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1",
"CC(c1ccccn1)N(C)C(=O)c1cc(CNC(=O)c2ccc(F)cc2)on1",
"COc1ccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)cc1",
"CC(=O)c1cccc(N(Cc2cc(C(=O)N(C)C(C)c3ccccn3)no2)C(=O)... | [
"2e9040425e294f7d9dc78f2bddc430fc58135ace1d2368dd7fe2d261ca4d8903",
"f5a0c9c9168746e520061700243106243466d1003bd50c5ae4a8cf0b4c108668",
"eb92485b8ba4b5afbc820fd362331c489460d89243f2247ed84ed8082df56de8",
"f7b37a4a69c673486ff6a0e7c23da0fe47af7502bf9bb8b9ef3240d680474f67",
"d60317d4ce3628c16fba655d93e8b508a30... | 1 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21 | b3c44ddd47e475ba2d62b3201c67aa2125146d83684f0ab3d8fe147e99d5fd25 | [
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"CC(CC(=O)NC1CCCc2ccccc21)NC(=O)c1ccccc1",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OC... | [
"a59373432873ec555777e0b2b39c48649c187d1bd53411b2a8af9a4d98ffd562",
"c6e857bc48e92720b3c5557eb09b963b9d8b23649791a0fd7db756d03d3bac4f",
"f5ab00dcc739960d8bbb8c5d008bf7cd8efa0183b1109df265b5c2be10fdf2e5",
"0a8f6b663f1eb4bba74f21fc3923980bc3beba1af158688da4987dccecc80ddf",
"89793f54782c5a7fca3fd31e2fcaf51203e... | 1.265875 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21 | b3c44ddd47e475ba2d62b3201c67aa2125146d83684f0ab3d8fe147e99d5fd25 | [
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)... | [
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461683079db3e0b8cb91f41aa70ea2f7",
"7fc216380460817115d0646e9e10ef78ea74eca61620a9e4577adbce74ed503a",
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"dc20e980ca9e65853fabb0cca70f7a1eb4d... | 1.265875 |
pubchem:743142 | COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0bee27e242c82f64120d25e0a9954d36c8b466a12bb28d2f206fc815eff30dd4 | [
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)... | [
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461683079db3e0b8cb91f41aa70ea2f7",
"7fc216380460817115d0646e9e10ef78ea74eca61620a9e4577adbce74ed503a",
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"dc20e980ca9e65853fabb0cca70f7a1eb4d... | 1.265033 |
pubchem:743142 | COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0bee27e242c82f64120d25e0a9954d36c8b466a12bb28d2f206fc815eff30dd4 | [
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21... | [
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"e9e213212ae7df4693495106e8c17f68503... | 1.265033 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 | f0c67c670905a04c2accb45c61b61893751fd22b4c6b895e9d28a492d9483a97 | [
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21... | [
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"e9e213212ae7df4693495106e8c17f68503... | 1.262837 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 | f0c67c670905a04c2accb45c61b61893751fd22b4c6b895e9d28a492d9483a97 | [
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CN(C(=O)CCNC(=O)c1ccc(F)cc1F)C1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(CC... | [
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"8d9f0987dc6b5656039335d9ca13c5fe1a1f26423ef3a41cf103c65d58459dd1",
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"666eb9225b719c86e11aee559faefbc66acddc625aebae1bc55df144052b20af",
"00615339bb4d708e0768d579951d70f1b31... | 1.262837 |
pubchem:743142 | O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21 | 908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315 | [
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CN(C(=O)CCNC(=O)c1ccc(F)cc1F)C1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(CC... | [
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"8d9f0987dc6b5656039335d9ca13c5fe1a1f26423ef3a41cf103c65d58459dd1",
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"666eb9225b719c86e11aee559faefbc66acddc625aebae1bc55df144052b20af",
"00615339bb4d708e0768d579951d70f1b31... | 1.258893 |
pubchem:743142 | O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21 | 908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315 | [
"O=C(CCNC(=O)c1ccccc1Cl)NC1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"CC(CC(=O)NC1CCCc2ccccc21)NC(=O)c1ccccc1",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc2... | [
"38627cee0f30ef2782b9a5f4c711326b674f1389bf9a92dcc52fbff22d9e1533",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"a59373432873ec555777e0b2b39c48649c187d1bd53411b2a8af9a4d98ffd562",
"c6e857bc48e92720b3c5557eb09b963b9d8b23649791a0fd7db756d03d3bac4f",
"f5ab00dcc739960d8bbb8c5d008bf7cd8ef... | 1.258893 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 6fe7a8a97cf045f3c680a92506ea67872ec907b3134195cf4036f84793c9676e | [
"O=C(CCNC(=O)c1ccccc1Cl)NC1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"CC(CC(=O)NC1CCCc2ccccc21)NC(=O)c1ccccc1",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc2... | [
"38627cee0f30ef2782b9a5f4c711326b674f1389bf9a92dcc52fbff22d9e1533",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"a59373432873ec555777e0b2b39c48649c187d1bd53411b2a8af9a4d98ffd562",
"c6e857bc48e92720b3c5557eb09b963b9d8b23649791a0fd7db756d03d3bac4f",
"f5ab00dcc739960d8bbb8c5d008bf7cd8ef... | 1.256897 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 6fe7a8a97cf045f3c680a92506ea67872ec907b3134195cf4036f84793c9676e | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1C... | [
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461683079db3e0b8cb91f41aa70ea2f7",
"7fc216380460817115d0646e9e10ef78ea7... | 1.256897 |
pubchem:743142 | Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0c053a69fe41ecd177e060550288ea2a1afe552183b84ce9b302ad1795204c30 | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1C... | [
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461683079db3e0b8cb91f41aa70ea2f7",
"7fc216380460817115d0646e9e10ef78ea7... | 1.256874 |
pubchem:743142 | Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0c053a69fe41ecd177e060550288ea2a1afe552183b84ce9b302ad1795204c30 | [
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C... | [
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"d79b2f71ec77a71928b26db9fbe2d86972beeef4852d6c5718ac0edfc0f91847",
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5... | 1.256874 |
pubchem:743142 | O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21 | ae96cf31f43533998f9fdc1d22db7b727a649c0ff3a09f9a9714a8d2cbfc3e07 | [
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C... | [
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"d79b2f71ec77a71928b26db9fbe2d86972beeef4852d6c5718ac0edfc0f91847",
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5... | 1.254145 |
pubchem:743142 | O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21 | ae96cf31f43533998f9fdc1d22db7b727a649c0ff3a09f9a9714a8d2cbfc3e07 | [
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CN(C(=O)CCNC(=O)c1ccc(F)cc1F)C1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C... | [
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"8d9f0987dc6b5656039335d9ca13c5fe1a1f26423ef3a41cf103c65d58459dd1",
"ea70354cc0d7aeb56858b36fc081ce9fcd8... | 1.254145 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 5b4822c544ff9ce85c9fd3dec3fa2ed93983d205f6403b75f19840b2432c2088 | [
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CN(C(=O)CCNC(=O)c1ccc(F)cc1F)C1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C... | [
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"8d9f0987dc6b5656039335d9ca13c5fe1a1f26423ef3a41cf103c65d58459dd1",
"ea70354cc0d7aeb56858b36fc081ce9fcd8... | 1.254088 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 5b4822c544ff9ce85c9fd3dec3fa2ed93983d205f6403b75f19840b2432c2088 | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(CC(=O)N(C)C1CCCc2ccccc21)NC(=O)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1Cl)NC1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"CC(CC(=O)NC1CCCc2ccccc21)NC(=O)c1ccccc1",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)... | [
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"3c331faeab81feee6abd5151e41579feeda0358906362653b63104a4fbef7293",
"38627cee0f30ef2782b9a5f4c711326b674f1389bf9a92dcc52fbff22d9e1533",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"a59373432873ec555777e0b2b39c48649c1... | 1.254088 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21 | 9be340fa8629f6220104c7e98a3611ca0e71ccedada3a233dbb406043e558935 | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(CC(=O)N(C)C1CCCc2ccccc21)NC(=O)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1Cl)NC1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"CC(CC(=O)NC1CCCc2ccccc21)NC(=O)c1ccccc1",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)... | [
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"3c331faeab81feee6abd5151e41579feeda0358906362653b63104a4fbef7293",
"38627cee0f30ef2782b9a5f4c711326b674f1389bf9a92dcc52fbff22d9e1533",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"a59373432873ec555777e0b2b39c48649c1... | 1.253727 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21 | 9be340fa8629f6220104c7e98a3611ca0e71ccedada3a233dbb406043e558935 | [
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc... | [
"0a8f6b663f1eb4bba74f21fc3923980bc3beba1af158688da4987dccecc80ddf",
"89793f54782c5a7fca3fd31e2fcaf51203e6df8d035c6aa2f03e5b96277769ca",
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"1b52a020c63c4a688331ecb51157bfbffe0... | 1.253727 |
pubchem:743142 | O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 | 675c25f7b4eb768f031b69bbe48b29c5ce3db29da248098e2877864fb1402f20 | [
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc... | [
"0a8f6b663f1eb4bba74f21fc3923980bc3beba1af158688da4987dccecc80ddf",
"89793f54782c5a7fca3fd31e2fcaf51203e6df8d035c6aa2f03e5b96277769ca",
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"1b52a020c63c4a688331ecb51157bfbffe0... | 1.250058 |
pubchem:743142 | O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 | 675c25f7b4eb768f031b69bbe48b29c5ce3db29da248098e2877864fb1402f20 | [
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(... | [
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"dc20e980ca9e65853fabb0cca70f7a1eb4dd9c81fa07a02b236bcd9df6ac8096",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"d79b2f71ec77a71928b26db9fbe2d86972beeef4852d6c5718ac0edfc0f91847",
"8170e97aa74c81c9c99ed01480adfba94da... | 1.250058 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 | af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b | [
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1ccccc1C(=O)NCCC(=O)NC1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(... | [
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"dc20e980ca9e65853fabb0cca70f7a1eb4dd9c81fa07a02b236bcd9df6ac8096",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"d79b2f71ec77a71928b26db9fbe2d86972beeef4852d6c5718ac0edfc0f91847",
"8170e97aa74c81c9c99ed01480adfba94da... | 1.25 |
pubchem:743142 | O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 | af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b | [
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1c... | [
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"e9e213212ae7df4693495106e8c17f68503ecb7843dad5895b64b5368bce63bc",
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"94c50800eff3087d7e33b2a6c59a4e5cdc0... | 1.25 |
pubchem:743142 | N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2 | [
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"COc1cc(C(=O)NCCC(=O)NC2CCCc3ccccc32)cc(OC)c1OC",
"O=C(CCCNC(=O)c1c... | [
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"e9e213212ae7df4693495106e8c17f68503ecb7843dad5895b64b5368bce63bc",
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"94c50800eff3087d7e33b2a6c59a4e5cdc0... | 1.25 |
pubchem:743142 | N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2 | [
"CN(C(=O)CCNC(=O)c1ccc(F)cc1F)C1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(CC(=O)N(C)C1CCCc2ccccc21)NC(=O)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1Cl)NC1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCNC(=O)c1ccccc1)N[C... | [
"666eb9225b719c86e11aee559faefbc66acddc625aebae1bc55df144052b20af",
"00615339bb4d708e0768d579951d70f1b311fb648a86b29a69f074971f358f18",
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"3c331faeab81feee6abd5151e41579feeda0358906362653b63104a4fbef7293",
"38627cee0f30ef2782b9a5f4c711326b674... | 1.25 |
pubchem:743149 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO... | [
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f947... | 1.327053 |
pubchem:743149 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)C... | [
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b8... | 1.327053 |
pubchem:743149 | CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2 | ab431cd4d68b8b2b3ff2271248fadddabc65c171ee9422f54ff959142193d3dd | [
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)C... | [
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b8... | 1.293455 |
pubchem:743149 | CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2 | ab431cd4d68b8b2b3ff2271248fadddabc65c171ee9422f54ff959142193d3dd | [
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[... | [
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a1... | 1.293455 |
pubchem:743149 | COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | 262779d16e5dda285478729b1ec7bcd936d8cd193a07ed6b09d31e58b7b83270 | [
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[... | [
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a1... | 1.290442 |
pubchem:743149 | COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | 262779d16e5dda285478729b1ec7bcd936d8cd193a07ed6b09d31e58b7b83270 | [
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
... | [
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e9... | 1.290442 |
pubchem:743149 | Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | db6af2c107df0432d60782214072ecf0e102739e08b6c5a9eab4297d2feba761 | [
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
... | [
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e9... | 1.28373 |
pubchem:743149 | Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | db6af2c107df0432d60782214072ecf0e102739e08b6c5a9eab4297d2feba761 | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2... | [
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022c... | 1.28373 |
pubchem:743149 | Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1 | 672829998f1a5c3333dd8bfdba3823f1b81f4a78f47f499c1747a34296391835 | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2... | [
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022c... | 1.280815 |
pubchem:743149 | Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1 | 672829998f1a5c3333dd8bfdba3823f1b81f4a78f47f499c1747a34296391835 | [
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1... | [
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a9... | 1.280815 |
pubchem:743149 | CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21 | e61bee0f3d9c0e9f88c6e6c8d2bd0d29b022bfb9fca56211e86ff7c399c4368c | [
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1... | [
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a9... | 1.278882 |
pubchem:743149 | CCCC1=Nc2cc(C(=O)NCCCOCC)ccc2Sc2ccccc21 | e61bee0f3d9c0e9f88c6e6c8d2bd0d29b022bfb9fca56211e86ff7c399c4368c | [
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1... | [
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc5149... | 1.278882 |
pubchem:743149 | CCN(CC)c1ccc2c(cc1=O)[C@@H](NC)CCc1cc(OC)c(OC)c(OC)c1-2 | 486231f515a25cb97728ca886cfa9c65da9cfc607df6f2588a62b70d255556b1 | [
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1... | [
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc5149... | 1.27626 |
pubchem:743149 | CCN(CC)c1ccc2c(cc1=O)[C@@H](NC)CCc1cc(OC)c(OC)c(OC)c1-2 | 486231f515a25cb97728ca886cfa9c65da9cfc607df6f2588a62b70d255556b1 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C... | [
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e... | 1.27626 |
pubchem:743149 | COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1 | a2c4c9e29764d09498ca15c14996d3bdd8100ccf056015dd7f168e15fbcc1ff8 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C... | [
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e... | 1.273083 |
pubchem:743149 | COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1 | a2c4c9e29764d09498ca15c14996d3bdd8100ccf056015dd7f168e15fbcc1ff8 | [
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c... | [
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab... | 1.273083 |
pubchem:743149 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1 | f96487566c55602fa5700b6f856566a0ee3922f8c3e4fdf68492ac68f679cb9f | [
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c... | [
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab... | 1.269501 |
pubchem:743149 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1 | f96487566c55602fa5700b6f856566a0ee3922f8c3e4fdf68492ac68f679cb9f | [
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)... | [
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a234... | 1.269501 |
pubchem:743149 | COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O | 833a68ee06234b1d53147cf76a0d5256dc8602e8c9f31cc2464328e43c83cbba | [
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)... | [
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a234... | 1.264045 |
pubchem:743149 | COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O | 833a68ee06234b1d53147cf76a0d5256dc8602e8c9f31cc2464328e43c83cbba | [
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)... | [
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db47... | 1.264045 |
pubchem:743149 | CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O | 951503302575e5ffa62fda3f26099b358d62936e5809a3d5f27ee24b1d59576c | [
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)... | [
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db47... | 1.263706 |
pubchem:743149 | CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O | 951503302575e5ffa62fda3f26099b358d62936e5809a3d5f27ee24b1d59576c | [
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C... | [
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce... | 1.263706 |
pubchem:743149 | COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC | 7903f62eefffca959eb05e5660b8bf90087c05c653458dba68cc3dc251606886 | [
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C... | [
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce... | 1.262978 |
pubchem:743149 | COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC | 7903f62eefffca959eb05e5660b8bf90087c05c653458dba68cc3dc251606886 | [
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc... | [
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c807... | 1.262978 |
pubchem:743149 | O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1 | ccdc23f3973fd35422e9b988264c28f618e71cfb58721fe784761957ce69bd1a | [
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc... | [
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c807... | 1.262767 |
pubchem:743149 | O=C(Nc1ccc(Cl)cc1)/C(=C/c1cccc(O)c1)c1nc2ccccc2s1 | ccdc23f3973fd35422e9b988264c28f618e71cfb58721fe784761957ce69bd1a | [
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)... | [
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4b... | 1.262767 |
pubchem:743149 | CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O | 949df36959fcccb8ec7827d8956b9f306a9a20bf3c05b7cf62c30a51889994a2 | [
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)... | [
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4b... | 1.259273 |
pubchem:743149 | CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O | 949df36959fcccb8ec7827d8956b9f306a9a20bf3c05b7cf62c30a51889994a2 | [
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)c... | [
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389... | 1.259273 |
pubchem:743149 | Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1 | 589d8649e3b5eb966986b36465d61a4e78b13c6fd0268fcb55eb1d28a1fa8042 | [
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)c... | [
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389... | 1.258265 |
pubchem:743149 | Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1 | 589d8649e3b5eb966986b36465d61a4e78b13c6fd0268fcb55eb1d28a1fa8042 | [
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[... | [
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8... | 1.258265 |
pubchem:743149 | COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(Br)cc1 | f060805362a17d314d1e54cfe0e19ca429c83d84748992c210b5bdda725a6a99 | [
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[... | [
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8... | 1.257638 |
pubchem:743149 | COc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(Br)cc1 | f060805362a17d314d1e54cfe0e19ca429c83d84748992c210b5bdda725a6a99 | [
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccc... | [
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350e... | 1.257638 |
pubchem:743149 | COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | 7e5c33a3c5e613b68bdb128a87208679454e9f7924b6bcd1e5a1239c4603bb1f | [
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccc... | [
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350e... | 1.254477 |
pubchem:743149 | COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | 7e5c33a3c5e613b68bdb128a87208679454e9f7924b6bcd1e5a1239c4603bb1f | [
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccc... | [
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c... | 1.254477 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1cccc(F)c1 | bacf29a7f208a4982303151e2028b2d357b1e07a3477a5b4f39904e476803f4b | [
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccc... | [
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c... | 1.254398 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1cccc(F)c1 | bacf29a7f208a4982303151e2028b2d357b1e07a3477a5b4f39904e476803f4b | [
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc... | [
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77c... | 1.254398 |
pubchem:743149 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 | 3ffa82554a58e7aff7f6e774def958b2746ee9e64687a9a5a2c1f9827bd6c9ab | [
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc... | [
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77c... | 1.25275 |
pubchem:743149 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 | 3ffa82554a58e7aff7f6e774def958b2746ee9e64687a9a5a2c1f9827bd6c9ab | [
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
... | [
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e6013... | 1.25275 |
pubchem:743149 | Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1 | c2af8b7dd5199f96217505f6f2ac1b37dd1a2222b8993f6d1fb952924861b2b3 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
... | [
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e6013... | 1.252524 |
pubchem:743149 | Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1 | c2af8b7dd5199f96217505f6f2ac1b37dd1a2222b8993f6d1fb952924861b2b3 | [
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@... | [
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a207340... | 1.252524 |
pubchem:743149 | COc1ccc(CCn2c(O)csc2=S)cc1OC | 9a0ff14fe84f1fe229f0565e5a65d31dc0ebec3fe12d4de573ab5950d2d1c9a6 | [
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@... | [
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a207340... | 1.252167 |
pubchem:743149 | COc1ccc(CCn2c(O)csc2=S)cc1OC | 9a0ff14fe84f1fe229f0565e5a65d31dc0ebec3fe12d4de573ab5950d2d1c9a6 | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC... | [
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4... | 1.252167 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1 | 6b4f8ecccc95b1cbb0c0be060a697222cbe9458a14be6e97fb520c5d4918156c | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC... | [
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4... | 1.251254 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccc(F)cc1 | 6b4f8ecccc95b1cbb0c0be060a697222cbe9458a14be6e97fb520c5d4918156c | [
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",... | [
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e62596... | 1.251254 |
pubchem:743149 | Cc1cnc(NC(=O)c2ccc3c(c2)OCCO3)s1 | 0211ae9656c95446b39fac2f2b2de3a624e525fa114f7882653a1176ae8c723e | [
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",... | [
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e62596... | 1.251004 |
pubchem:743149 | Cc1cnc(NC(=O)c2ccc3c(c2)OCCO3)s1 | 0211ae9656c95446b39fac2f2b2de3a624e525fa114f7882653a1176ae8c723e | [
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)... | [
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3... | 1.251004 |
pubchem:743149 | Cc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1 | e06b2d9e33c3471c1b71aca4f4a792cd0935bc692b0b42aac7c279af814d2332 | [
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)... | [
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3... | 1.250145 |
pubchem:743149 | Cc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1 | e06b2d9e33c3471c1b71aca4f4a792cd0935bc692b0b42aac7c279af814d2332 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO... | [
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1... | 1.250145 |
pubchem:743149 | Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1 | 4304526cfc90790fd526ba5e32aaf01d5a692f62b19d4c74146b85bf1cd199a4 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO... | [
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1... | 1.250014 |
pubchem:743149 | Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1 | 4304526cfc90790fd526ba5e32aaf01d5a692f62b19d4c74146b85bf1cd199a4 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]... | [
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201... | 1.250014 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccncc1 | 1764c52319e0c9c89e5464a07d2f23189a5d0590795132181e536327b3d4efb6 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]... | [
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201... | 1.25 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)C(=O)c1ccncc1 | 1764c52319e0c9c89e5464a07d2f23189a5d0590795132181e536327b3d4efb6 | [
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"... | [
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715... | 1.25 |
pubchem:743149 | CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1 | b8d991847246cbdce6cfb3d68c33df30cc074a4e2af0a0ecdfc6fa3a6872bb85 | [
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"... | [
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715... | 1.25 |
pubchem:743149 | CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1 | b8d991847246cbdce6cfb3d68c33df30cc074a4e2af0a0ecdfc6fa3a6872bb85 | [
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c... | [
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb... | 1.25 |
pubchem:743149 | CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1 | 76bcd00bb6238c4e5eaec4f85624e6dd23f62307a54e9c659e5446c8a1c66ab2 | [
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c... | [
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c66927aa56eea4e1dc449711d529eea",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb... | 1.25 |
pubchem:743149 | CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1 | 76bcd00bb6238c4e5eaec4f85624e6dd23f62307a54e9c659e5446c8a1c66ab2 | [
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",... | [
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94... | 1.25 |
pubchem:743149 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O | 4c5513dd56fe5ba38ea4d99dec5f46612cffc331f5b1fb4199b9daa95243d775 | [
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",... | [
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59e107ea163e2d56fc699651ce97f9b",
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94... | 1.25 |
pubchem:743149 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O | 4c5513dd56fe5ba38ea4d99dec5f46612cffc331f5b1fb4199b9daa95243d775 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N... | [
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea3815... | 1.25 |
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