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:743254 | CCCCCCCCNS(=O)(=O)/C=C/c1ccccc1CNC(=O)OC(C)(C)C | c55eb00aa981459a4aa2ac50c286d9ba0f65e2a130d140a39c29ad485a951817 | [
"COc1cc(C=NO)cc(Br)c1OCc1ccc(Cl)cc1",
"FC(F)(F)c1cccc(NC(=S)NCC2COc3ccccc3O2)c1",
"C=CCCC(Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1",
"NC(=O)C1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)C(c1ccccc1)c1ccccc1",
"CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1",
"C... | [
"1a1b3154460fefb23740a464ea1f651398c894445336caf2ef79168a53d757c6",
"40d07ffc171b6420b4cbd1200c33834251b7bec16c2768be3cdbeb30460905a2",
"206d9863330b96a2fde9a77f6de9b186ff492625f82a102d405dfef445a9b85b",
"374429aa4e8e7220de77372755c8321fd849b5be1b16ab7c9db2aa2af0f66ce2",
"23826dbf14f5deceaccb587c3ea9caae71b... | 1.253722 |
pubchem:743254 | CCCCCCCCNS(=O)(=O)/C=C/c1ccccc1CNC(=O)OC(C)(C)C | c55eb00aa981459a4aa2ac50c286d9ba0f65e2a130d140a39c29ad485a951817 | [
"O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1",
"C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2OC)c(O)c1",
"Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1",
"CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O",
"CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n... | [
"0697670599f93d628d3a52588561d427872893d799146deb3753905d43f276a8",
"6ee0b3344a0a73ffcecac62bb3b88aa8da1032bc6cc8a509bc695d6b39668311",
"7cbf7ea20325c23a727933e968a8943f966f69ad8d32114ad327649eb8e867cc",
"5f725df476e4d2c858ccf501f037e77f4efde3b4f0c584ae7d767eee96634d34",
"31eb20428385b60468bbe6347e3a6f57864... | 1.253722 |
pubchem:743254 | Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1 | 00e09e761b46227d57c589e3c247e6be71352530673eae0590fd3d4f98e088ca | [
"O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1",
"C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2OC)c(O)c1",
"Oc1ccc(C[C@H]2CNC(=S)N2C[C@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1",
"CCCCC[C@@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O",
"CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n... | [
"0697670599f93d628d3a52588561d427872893d799146deb3753905d43f276a8",
"6ee0b3344a0a73ffcecac62bb3b88aa8da1032bc6cc8a509bc695d6b39668311",
"7cbf7ea20325c23a727933e968a8943f966f69ad8d32114ad327649eb8e867cc",
"5f725df476e4d2c858ccf501f037e77f4efde3b4f0c584ae7d767eee96634d34",
"31eb20428385b60468bbe6347e3a6f57864... | 1.253495 |
pubchem:743254 | Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1 | 00e09e761b46227d57c589e3c247e6be71352530673eae0590fd3d4f98e088ca | [
"COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1",
"Cc1cc(F)ccc1C(O)c1nc(-c2cccc(OCc3ccccc3)c2)c[nH]1",
"O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCC(Cc2ccccc2)CC1",
"Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3",
"O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1"... | [
"4315012c182834eb9a1f2cb0559c247879dd82cd57f7ed9575ce878e77c5b045",
"7ab7b331282b48dc6bcd3911f4e7c5d402b035b39c8c2d63c692f0af76d72ca2",
"ed6847c9886b9e5e8e8f21d8d43a43d5726287f4f5d76919f8d83c7d6bdfda09",
"699c8c28e34bfd2e51c0e649fb1184d9fd5a35de503e11528ec334a1abb3e874",
"d5042e02dd4636f1c807226a048bf4b3cd4... | 1.253495 |
pubchem:743254 | CC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 | 3c6cf170d6a4ec0531d235c2781698346d0cd19912474ac42213cd38ab22c801 | [
"COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(C)(C)C)cc1",
"Cc1cc(F)ccc1C(O)c1nc(-c2cccc(OCc3ccccc3)c2)c[nH]1",
"O=C(Nc1ccc2c(c1)OCCO2)C(c1ccnc2ccccc12)N1CCC(Cc2ccccc2)CC1",
"Cc1cc(C)c2c(=O)n3c(nc2c1)C(Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3",
"O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1"... | [
"4315012c182834eb9a1f2cb0559c247879dd82cd57f7ed9575ce878e77c5b045",
"7ab7b331282b48dc6bcd3911f4e7c5d402b035b39c8c2d63c692f0af76d72ca2",
"ed6847c9886b9e5e8e8f21d8d43a43d5726287f4f5d76919f8d83c7d6bdfda09",
"699c8c28e34bfd2e51c0e649fb1184d9fd5a35de503e11528ec334a1abb3e874",
"d5042e02dd4636f1c807226a048bf4b3cd4... | 1.253176 |
pubchem:743254 | CC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 | 3c6cf170d6a4ec0531d235c2781698346d0cd19912474ac42213cd38ab22c801 | [
"COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3)c2)cc1",
"Cc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C",
"CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN... | [
"6cfe527ca9e7234e2a2e502be65ec248d47309626e217b2456651813c88b2f4b",
"1cf8faa63fa48f0fc365ebcab950fa7a4441c8161af1ce01086ca29977c48678",
"84f6ff5bfec19137655c60eb93db913fa9519b9003089e7b6cc04bf0e02a525a",
"aebadaaa3355ec8bce76ac03a93a163a90408f00737275a0bad5de21e8c18fb7",
"71699129e1268bf9d3da760acc8f361fc04... | 1.253176 |
pubchem:743254 | CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O | dd6234dc299fdb7d19c51da993f25904a67c5a5eead4c02de0bf630d23e3f38e | [
"COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3ccccc3)c2)cc1",
"Cc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C",
"CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN... | [
"6cfe527ca9e7234e2a2e502be65ec248d47309626e217b2456651813c88b2f4b",
"1cf8faa63fa48f0fc365ebcab950fa7a4441c8161af1ce01086ca29977c48678",
"84f6ff5bfec19137655c60eb93db913fa9519b9003089e7b6cc04bf0e02a525a",
"aebadaaa3355ec8bce76ac03a93a163a90408f00737275a0bad5de21e8c18fb7",
"71699129e1268bf9d3da760acc8f361fc04... | 1.252983 |
pubchem:743254 | CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O | dd6234dc299fdb7d19c51da993f25904a67c5a5eead4c02de0bf630d23e3f38e | [
"Cc1cccc([C@@H]2c3c(c(O)n(Cc4ccccc4)c3O)[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1",
"O=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1",
"Cc1ccccc1N=c1sc(CC(=O)Nc2ccc3ccccc3c2)c(O)n1Cc1ccccn1",
"O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1",
"CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1",... | [
"5e648715c3a66fe12594ab8811279fe6770ad63e3bc53e2ea77741ab0c9fdb6f",
"fca46719a3f69aeb16e7c40d857a1754edfb70963f1fe6df2891f6ac51d31b3b",
"62d1921da6e8a0be0e4f684521a56a543cda0445794dc870a8bc0cc9cdc8be28",
"414fb0b1ce629d6d11485c7eeaff872c227afe5defc194585690b357e9122455",
"2c20627efccd42d5bdcb004fa1713044ec3... | 1.252983 |
pubchem:743254 | O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O | 2349569d83c14057437d603aacd269b3557b02b06abc672c559415e57c6dfa03 | [
"Cc1cccc([C@@H]2c3c(c(O)n(Cc4ccccc4)c3O)[C@]3(Cc4ccccc4)C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)N23)c1",
"O=C(CSc1ccc(Cl)cc1Cl)N1CCC(c2nc3ccccc3s2)CC1",
"Cc1ccccc1N=c1sc(CC(=O)Nc2ccc3ccccc3c2)c(O)n1Cc1ccccn1",
"O=[N+]([O-])c1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1",
"CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1",... | [
"5e648715c3a66fe12594ab8811279fe6770ad63e3bc53e2ea77741ab0c9fdb6f",
"fca46719a3f69aeb16e7c40d857a1754edfb70963f1fe6df2891f6ac51d31b3b",
"62d1921da6e8a0be0e4f684521a56a543cda0445794dc870a8bc0cc9cdc8be28",
"414fb0b1ce629d6d11485c7eeaff872c227afe5defc194585690b357e9122455",
"2c20627efccd42d5bdcb004fa1713044ec3... | 1.252604 |
pubchem:743254 | O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O | 2349569d83c14057437d603aacd269b3557b02b06abc672c559415e57c6dfa03 | [
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1",
"Oc1cc(N(CCc2ccccc2)C(=S)Nc2cc(Cl)ccc2Cl)c(O)n1-c1c(Cl)cccc1Cl",
"O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1",
"O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1",
"COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OC... | [
"96d5504afc3eb35181b4a4b0b6d8e26376dc28904f0d340bb7323496d65ab2ca",
"3fecfdbb0e99edcc0c4932c2325fc0dd08fb3d54311bcd05fe650002ade8cfb3",
"3f07e8302a4f535ce9738a73e1991b34c5992e16930db3b86706d975c33a4917",
"08d6f84e175e0296234865b6df7fe6f818cfe95440e6aabbf9487a3de10c7780",
"1d97ccec57f6d3f1e71d0faf604fab3754c... | 1.252604 |
pubchem:743254 | O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 | a8a5c3e0e516ea85e3720b7e0bab192a05ca64a7bf6cd0dbefcdb672deedbfcc | [
"O=C1OCCN1C(=O)C1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1",
"Oc1cc(N(CCc2ccccc2)C(=S)Nc2cc(Cl)ccc2Cl)c(O)n1-c1c(Cl)cccc1Cl",
"O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1",
"O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1",
"COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OC... | [
"96d5504afc3eb35181b4a4b0b6d8e26376dc28904f0d340bb7323496d65ab2ca",
"3fecfdbb0e99edcc0c4932c2325fc0dd08fb3d54311bcd05fe650002ade8cfb3",
"3f07e8302a4f535ce9738a73e1991b34c5992e16930db3b86706d975c33a4917",
"08d6f84e175e0296234865b6df7fe6f818cfe95440e6aabbf9487a3de10c7780",
"1d97ccec57f6d3f1e71d0faf604fab3754c... | 1.252543 |
pubchem:743254 | O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 | a8a5c3e0e516ea85e3720b7e0bab192a05ca64a7bf6cd0dbefcdb672deedbfcc | [
"CC(/C=C1\\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\\c1ccccc1",
"CC(O)(c1cccc(F)c1)c1nc(/C=C/c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1",
"O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1Cc1ccccc1)CC2",
"O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1",
"C=CCCC(Cc1ccc(... | [
"227c1f5f021fef571bd57a641c5b8a6158931e3b7064da77e8adde209b945763",
"3a07fa4ae310fc04cb0e63ecc3700bbcb26165b5403b05e7974af1a73c507e6c",
"1201ed58df42fe0a16867bb1ec6d6ac7647e183bacff73d9b77a380c5875c4cb",
"2a8545eab0cb68eaa3178dbab0bcc8e10e35dcbb54789b7086890d0fca924f3d",
"9728432c4ede2bf143c5ca3c484bcb0e2f0... | 1.252543 |
pubchem:743254 | COc1ccc(OC(F)(F)F)cc1CC1(C)C(=O)Nc2ccc(-c3ccsc3)cc21 | a354f886a2878ac2953eaa4240076d43d716fea5586d7082e1d3831dd3fb5259 | [
"CC(/C=C1\\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\\c1ccccc1",
"CC(O)(c1cccc(F)c1)c1nc(/C=C/c2ccccc2)cs1",
"Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1",
"O=C1NCN(c2ccccc2)C12CCN(C(c1cccc3ccccc13)c1nnnn1Cc1ccccc1)CC2",
"O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1",
"C=CCCC(Cc1ccc(... | [
"227c1f5f021fef571bd57a641c5b8a6158931e3b7064da77e8adde209b945763",
"3a07fa4ae310fc04cb0e63ecc3700bbcb26165b5403b05e7974af1a73c507e6c",
"1201ed58df42fe0a16867bb1ec6d6ac7647e183bacff73d9b77a380c5875c4cb",
"2a8545eab0cb68eaa3178dbab0bcc8e10e35dcbb54789b7086890d0fca924f3d",
"9728432c4ede2bf143c5ca3c484bcb0e2f0... | 1.25238 |
pubchem:743254 | COc1ccc(OC(F)(F)F)cc1CC1(C)C(=O)Nc2ccc(-c3ccsc3)cc21 | a354f886a2878ac2953eaa4240076d43d716fea5586d7082e1d3831dd3fb5259 | [
"COC(=O)C(CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1",
"O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1",
"COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1",
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1"... | [
"f00d5c34c84fe8516eb8075a1a88f0ea15e9ebaf6ac55718ccc966a88a918917",
"cf2482bcbaad3f3875cd35912f77d0d984f9cc5e580976f474248dd5e1247215",
"e5d63b172781d50817283ce2de34a4a2440e6ac6afcc2b034a1247b6c0962386",
"0f6bdee2384b2d0d3385f3c523ef0555652807560c7534d639811db61e28e94d",
"636ad1e67502b637a006c77283e44a2aad7... | 1.25238 |
pubchem:743254 | Nc1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)s1 | b92526fd7d10ed80c3a882d6cc4a218a96affc64f4cf926a107b8431ec96942d | [
"COC(=O)C(CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1",
"O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1",
"COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1",
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c1"... | [
"f00d5c34c84fe8516eb8075a1a88f0ea15e9ebaf6ac55718ccc966a88a918917",
"cf2482bcbaad3f3875cd35912f77d0d984f9cc5e580976f474248dd5e1247215",
"e5d63b172781d50817283ce2de34a4a2440e6ac6afcc2b034a1247b6c0962386",
"0f6bdee2384b2d0d3385f3c523ef0555652807560c7534d639811db61e28e94d",
"636ad1e67502b637a006c77283e44a2aad7... | 1.2521 |
pubchem:743254 | Nc1nc(-c2ccccc2)c(N=Nc2ccccc2Cl)s1 | b92526fd7d10ed80c3a882d6cc4a218a96affc64f4cf926a107b8431ec96942d | [
"OC(c1ccccc1)(c1nc(-c2cccc(C(F)(F)F)c2)cs1)C(F)(F)F",
"COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1",
"Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1",
"COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1c(C)[nH]c2ccccc12",
"Cc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1",
"O=C(Cc1sc(=Nc2ccccc2)n(C... | [
"ea2801fbfac508fec43d360fd3ee89a65d4916439cf4cf844aad87f94c7f0714",
"0e9fea8e7b7373631f147504e0b6f219e961ae177f0daee80214610d084f54e0",
"b3c460a62ee70954193a506cf0a4239dad355bce2fcbc65fc48234d5ab4bf4f3",
"bdae1e09732fa780946d2232cfaea4c2bc4be9d9edc698eead71131c10bffa2f",
"d66f0c54bb3cf5b8960db45dca6df29f749... | 1.2521 |
pubchem:743254 | COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1 | 9117cf3ce2f01fcd0a39789f881a894286996613ef71df8691bdcb03fc82a26b | [
"OC(c1ccccc1)(c1nc(-c2cccc(C(F)(F)F)c2)cs1)C(F)(F)F",
"COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1",
"Cc1cc(C)c(CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(C)c1",
"COCCN=c1scc(-c2cc(OC)c(OC)c(OC)c2)n1N=Cc1c(C)[nH]c2ccccc12",
"Cc1ccc(C(=O)Nc2nnc(NC(=S)Nc3ccccc3)s2)cc1",
"O=C(Cc1sc(=Nc2ccccc2)n(C... | [
"ea2801fbfac508fec43d360fd3ee89a65d4916439cf4cf844aad87f94c7f0714",
"0e9fea8e7b7373631f147504e0b6f219e961ae177f0daee80214610d084f54e0",
"b3c460a62ee70954193a506cf0a4239dad355bce2fcbc65fc48234d5ab4bf4f3",
"bdae1e09732fa780946d2232cfaea4c2bc4be9d9edc698eead71131c10bffa2f",
"d66f0c54bb3cf5b8960db45dca6df29f749... | 1.252003 |
pubchem:743254 | COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1 | 9117cf3ce2f01fcd0a39789f881a894286996613ef71df8691bdcb03fc82a26b | [
"NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1",
"CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1",
"O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1",
"CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"Cn1cc(C... | [
"5c55d9fc55f97dd46c59c1a47ec1d53089fd2937a7e64898a1ba3e2e0c4afeab",
"06c9ba394d76ee8053eda5ebd39ea062ae08e9e9c003cebf8a43b9f73d427488",
"a450e2363e5f950edeb1f53ac1e46316cec829731652d8f48c4e57547ba3b3e0",
"8ddeccfbf07aa058474243f9b9b57d0fb8a50d3a3685377e38e7e4a2a4e93939",
"af473e4787b6bc8a02d7920bc87f2432dfb... | 1.252003 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1 | 9c0dbd87633ebef2b97c73e8ad819a643f65547953030ef995c2c8eedad14064 | [
"NC(=O)C1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)CN1C(=O)COc1ccc(Cl)cc1",
"CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1",
"O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1",
"CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1",
"O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1",
"Cn1cc(C... | [
"5c55d9fc55f97dd46c59c1a47ec1d53089fd2937a7e64898a1ba3e2e0c4afeab",
"06c9ba394d76ee8053eda5ebd39ea062ae08e9e9c003cebf8a43b9f73d427488",
"a450e2363e5f950edeb1f53ac1e46316cec829731652d8f48c4e57547ba3b3e0",
"8ddeccfbf07aa058474243f9b9b57d0fb8a50d3a3685377e38e7e4a2a4e93939",
"af473e4787b6bc8a02d7920bc87f2432dfb... | 1.251983 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1 | 9c0dbd87633ebef2b97c73e8ad819a643f65547953030ef995c2c8eedad14064 | [
"Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1",
"O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2-c2ccc3c(c2)OCCO3)CC1",
"O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1",
"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1",
"Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc... | [
"f1e71d1f35bfb83702e72ef110096ef0bd03c613a9d61d13421228088fb3cada",
"e73eb400b0a870ddaa43e5da61e6e57387718cddc2269717a61e2db391a106e4",
"4130a41b182b4721f808b71f69ac8c47b8b2b7745717c46b192e930e6e8d012e",
"12fd3d1986c97819b9d66956408dbc230432fc917b3843e306f069cd8f60443a",
"4a6fa4663f466257b36fd6b7c55cc730a54... | 1.251983 |
pubchem:743254 | O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 | fddcc17cc34aa19e281497124709b5d6a39c464e5cb4be46ccd82af2127d3f42 | [
"Cc1cccc(C)c1-c1ccc(CN2C(CC(C)C)C(=O)N(Cc3cn(CCO)nn3)CCS2(=O)=O)cc1",
"O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2-c2ccc3c(c2)OCCO3)CC1",
"O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1",
"O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1",
"Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc... | [
"f1e71d1f35bfb83702e72ef110096ef0bd03c613a9d61d13421228088fb3cada",
"e73eb400b0a870ddaa43e5da61e6e57387718cddc2269717a61e2db391a106e4",
"4130a41b182b4721f808b71f69ac8c47b8b2b7745717c46b192e930e6e8d012e",
"12fd3d1986c97819b9d66956408dbc230432fc917b3843e306f069cd8f60443a",
"4a6fa4663f466257b36fd6b7c55cc730a54... | 1.251847 |
pubchem:743254 | O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 | fddcc17cc34aa19e281497124709b5d6a39c464e5cb4be46ccd82af2127d3f42 | [
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1",
"Cc1cccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1",
"Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1",
"C(=C/c1ccccc1)\\C=N\\Nc1nc2ccccc2s1",
"Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1",
"COc1ccc(-c2[nH]nc(C(F)(... | [
"785375fa3b957abc98a33059466af529bb4c55ee4164dbbcba48099d521ac6ef",
"1094125b101ce182cda6bfc51ee71a6c962b391f555c3a254dbaf58b16edba38",
"e4ba0fa109f00abe84e82e0e20f6477e02f832e9aa3dec24e76ecd6a26cd1ac3",
"45856e6065c1727650ac4faa175320b7c887315010b3faf844f698882de2fef2",
"3cc8d6ed5b88cf69e510666102e6290d9df... | 1.251847 |
pubchem:743254 | CC1(Cc2cccc(C#N)c2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21 | 8a19e8489e3f0900a4caf919a764fb3c540fd1db67a8c113af5021482ecd49e3 | [
"Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1",
"Cc1cccc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1",
"Cc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)C3CSCN3[C@@]23C(=O)Nc2ccc(C)cc23)cc1",
"C(=C/c1ccccc1)\\C=N\\Nc1nc2ccccc2s1",
"Cc1ccc(C2C(/C=C3/SC(=S)NC3=O)=C(c3cccs3)Oc3ccccc32)cc1",
"COc1ccc(-c2[nH]nc(C(F)(... | [
"785375fa3b957abc98a33059466af529bb4c55ee4164dbbcba48099d521ac6ef",
"1094125b101ce182cda6bfc51ee71a6c962b391f555c3a254dbaf58b16edba38",
"e4ba0fa109f00abe84e82e0e20f6477e02f832e9aa3dec24e76ecd6a26cd1ac3",
"45856e6065c1727650ac4faa175320b7c887315010b3faf844f698882de2fef2",
"3cc8d6ed5b88cf69e510666102e6290d9df... | 1.251689 |
pubchem:743254 | CC1(Cc2cccc(C#N)c2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21 | 8a19e8489e3f0900a4caf919a764fb3c540fd1db67a8c113af5021482ecd49e3 | [
"Cc1ccc2c(c1)NC(=O)[C@@]1(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N1C2=O",
"O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",
"Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C",
"CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cc3ccccc3o2)cs1",
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1",
... | [
"b46918573e202593b4a56d7fff456cb290b297e48d522c086fd629bda95c6f2d",
"b271538826341f541248d08c956737238fd5917e8f9879abfe4df15e55c7ad3f",
"6e4c36da7c328ed6c8ee29638127859bc8b74d92f114aed1171e0b1f7d76b5fb",
"faa3feeaba5dad8d84d44ce34c6e9ee3bb96ef2af5d569f5d88a1edbd954c0fe",
"abc6f554adc28e346310ce973d76f17a5b2... | 1.251689 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)c1 | 3a9e109bf6d60c75d5e3d858beff1f1cd4b515a6b26c8565546f770b7f59b65f | [
"Cc1ccc2c(c1)NC(=O)[C@@]1(C)[C@@H](c3ccccc3)[C@H]3COc4ccccc4[C@@H]3N1C2=O",
"O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",
"Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C",
"CC(O)(c1ccc(F)c(F)c1)c1nc(-c2cc3ccccc3o2)cs1",
"O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1",
... | [
"b46918573e202593b4a56d7fff456cb290b297e48d522c086fd629bda95c6f2d",
"b271538826341f541248d08c956737238fd5917e8f9879abfe4df15e55c7ad3f",
"6e4c36da7c328ed6c8ee29638127859bc8b74d92f114aed1171e0b1f7d76b5fb",
"faa3feeaba5dad8d84d44ce34c6e9ee3bb96ef2af5d569f5d88a1edbd954c0fe",
"abc6f554adc28e346310ce973d76f17a5b2... | 1.251383 |
pubchem:743254 | C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)c1 | 3a9e109bf6d60c75d5e3d858beff1f1cd4b515a6b26c8565546f770b7f59b65f | [
"CCC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1",
"O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1",
"CCC1COC(C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])=N1",
"COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1",
"COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1",
"O=C(c1ccc(C(O)=NO)cc1)N(C1CCCCC1)C1CCCCC... | [
"fc44b2b91c90aa5cd6cab5d84719ba0d5a4056e2951bca3b30bafb1584a87961",
"48fd4bb143d691857357d626d4ce525c55a9661d818e1338562a43a8a6797850",
"f9a0a2c4a1b4ce1b0162a816be7616f48c45ae84e2eb7552dcb35c81e58a593c",
"4484ee83717d040ea5b5fabbd8fcace3c3821a2419dd326040ea74b2c3b52992",
"974abda23be94fc0cf8f94d0de5fcaffada... | 1.251383 |
pubchem:743254 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O | adf9f8e4c0cd924c8c0042fcf4ed4409aff42d1cff1d68ad564b346c6ef4bbb4 | [
"CCC(=O)N(Cc1ccco1)c1nc(C(=O)Nc2ccc(Cl)cc2)c(C)s1",
"O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1",
"CCC1COC(C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])=N1",
"COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1",
"COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1",
"O=C(c1ccc(C(O)=NO)cc1)N(C1CCCCC1)C1CCCCC... | [
"fc44b2b91c90aa5cd6cab5d84719ba0d5a4056e2951bca3b30bafb1584a87961",
"48fd4bb143d691857357d626d4ce525c55a9661d818e1338562a43a8a6797850",
"f9a0a2c4a1b4ce1b0162a816be7616f48c45ae84e2eb7552dcb35c81e58a593c",
"4484ee83717d040ea5b5fabbd8fcace3c3821a2419dd326040ea74b2c3b52992",
"974abda23be94fc0cf8f94d0de5fcaffada... | 1.250656 |
pubchem:743254 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O | adf9f8e4c0cd924c8c0042fcf4ed4409aff42d1cff1d68ad564b346c6ef4bbb4 | [
"CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)C)O[C@@H]2C1CC1",
"COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2",
"CSc1cccc(NC(=O)/C=C/... | [
"8b961501a2a583f50d05076d75fa8643ea029fe3b43a7519a1ccc7c1487a2a91",
"a8369c35d7f7ea2e7676dbc185b1bb51c2e1b6b7d4df5e489f0c76cd92493eef",
"ae3d1c7aeb7e48b56cca53f403f27b29449ff3d9f569c384dfc87b64897cc8ca",
"5fb1615f78e6bb79d09a2e45d62dade5839105d2984bfd88805d1023ac30c688",
"34016668e98eeb46c519a859effdd0c3eb4... | 1.250656 |
pubchem:743254 | COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1 | fd6514dd41a1c0bf7e8ecf9da33e41f1fef44f6ac165a2986b07e31c15880a4e | [
"CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12",
"CCCCCCCCN1C(=O)C(CC(=O)NCc2ccc(OC)c(OC)c2)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)C)O[C@@H]2C1CC1",
"COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1",
"COc1cc2c(cc1OC)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2",
"CSc1cccc(NC(=O)/C=C/... | [
"8b961501a2a583f50d05076d75fa8643ea029fe3b43a7519a1ccc7c1487a2a91",
"a8369c35d7f7ea2e7676dbc185b1bb51c2e1b6b7d4df5e489f0c76cd92493eef",
"ae3d1c7aeb7e48b56cca53f403f27b29449ff3d9f569c384dfc87b64897cc8ca",
"5fb1615f78e6bb79d09a2e45d62dade5839105d2984bfd88805d1023ac30c688",
"34016668e98eeb46c519a859effdd0c3eb4... | 1.25058 |
pubchem:743254 | COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1 | fd6514dd41a1c0bf7e8ecf9da33e41f1fef44f6ac165a2986b07e31c15880a4e | [
"O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc(CCCl)cc1",
"CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1",
"CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N",
"COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1",
"CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N... | [
"8d0325949806e23fee4621c4fad97ffd9d0206fed1b759c2ec088f1de5bf23a6",
"ca088985da6baa959642c40aa9fcce131e8aa5d442b1e1139a3aa60a974616a5",
"41f2a42435940cfc5c7849029962fe8424d1666200c9b42b78049ff7af033696",
"b8382571a87891f0301d6b088361e5e304e83b0dec2bb9da49aae49ae49c35e4",
"c1f5f87fef1c9dcdba7254703a4dc7c95d4... | 1.25058 |
pubchem:743254 | CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 | 2b797fcd49e3443a49a4676ead984a4dab5c14b8499acc0dffb5d48ed1592353 | [
"O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc(CCCl)cc1",
"CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1",
"CC(C)c1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1nonc1N",
"COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1",
"O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1",
"CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N... | [
"8d0325949806e23fee4621c4fad97ffd9d0206fed1b759c2ec088f1de5bf23a6",
"ca088985da6baa959642c40aa9fcce131e8aa5d442b1e1139a3aa60a974616a5",
"41f2a42435940cfc5c7849029962fe8424d1666200c9b42b78049ff7af033696",
"b8382571a87891f0301d6b088361e5e304e83b0dec2bb9da49aae49ae49c35e4",
"c1f5f87fef1c9dcdba7254703a4dc7c95d4... | 1.25042 |
pubchem:743254 | CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 | 2b797fcd49e3443a49a4676ead984a4dab5c14b8499acc0dffb5d48ed1592353 | [
"O=[N+]([O-])c1ccc(O)c(C=NNc2ccccn2)c1",
"CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc2ccccc12",
"COc1ccccc1NC(=S)NN=Cc1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12",
"O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1",
"Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc6c(c5)OCCO6)c4[nH]3)CC2)c1... | [
"e88257e5621629da1c62e928dcb85a74afb34c6f066233b8aba0626688ddb7be",
"56b81ba8a584db1e6c44e99136a01f1b39ebaaf25520497ec923bd78cd1804f7",
"e5c275cf5661a2658b42562ca30893aa237b032af4763a5b30cbaa184f83988a",
"7f63bbffbaea21468cbd75164d3526d94665ffae283ed79a725ef69e5f6ea9e4",
"20c55718540b7c55fe05cc4631b17f158ed... | 1.25042 |
pubchem:743254 | CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)cc1 | 570bdeac54f5a6335a0764a78e0824a035d28daeb6879b84cf9266ab29b94e2d | [
"O=[N+]([O-])c1ccc(O)c(C=NNc2ccccn2)c1",
"CC(=NNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1cccc2ccccc12",
"COc1ccccc1NC(=S)NN=Cc1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12",
"O=C(NCc1ccccc1)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1",
"Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc6c(c5)OCCO6)c4[nH]3)CC2)c1... | [
"e88257e5621629da1c62e928dcb85a74afb34c6f066233b8aba0626688ddb7be",
"56b81ba8a584db1e6c44e99136a01f1b39ebaaf25520497ec923bd78cd1804f7",
"e5c275cf5661a2658b42562ca30893aa237b032af4763a5b30cbaa184f83988a",
"7f63bbffbaea21468cbd75164d3526d94665ffae283ed79a725ef69e5f6ea9e4",
"20c55718540b7c55fe05cc4631b17f158ed... | 1.250338 |
pubchem:743254 | CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)cc1 | 570bdeac54f5a6335a0764a78e0824a035d28daeb6879b84cf9266ab29b94e2d | [
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1",
"CC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1",
"O=C(NCCc1nc2ccccc2[nH]1)C(Cc1ccc2c(c1)OCO2)=NC(=O)c1ccc(Cl)cc1Cl",
"C=CCCC(Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccccc1",
"COc1ccccc1NS(=O)(=O)c1cccc(N... | [
"c6f9ac02245057d9e122ebfbfd2aac792b253c6bba6618ce5014f034999daa79",
"a64e5628078779d7c80f7469af9c422c08abff9a335fd46acaf3356ffc99a82c",
"bdea0043c321787bcbe11a40f8fb4ec1959525cc1e1787a33effb1b2b9d364ad",
"20fb2e6b209bb54987b7ed6d0d3fb13b74a6d82f6fea44abb852ff0da1c5349e",
"2b8d305c0a606b09c0bdf1864e31d185bc5... | 1.250338 |
pubchem:743269 | CC(=O)OC[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1CC(C1=CC(=O)OC1O)O2 | 697f23eb3f2b52d646f42fc292493895980b6e66465aaf420ec49302c2d4640a | [
"Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1",
"CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12",
"COC(=O)c1ccccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(-n2nc3c(c2NC(=O)c2ccco2)CS(=O)(=O)C3)c(C)c1",
"Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1",
"COc1cc(C(C)=NNC(=O)CSc2nc3ccccc3[nH]2)ccc1O",
"c1cncc(Cc2cc3ccccc3[n... | [
"cc1e70f7d78331fd0da6f007dc181f3ab8abdcc98d6d1cc6576fc0e56b259640",
"83e2e501561a0322de5c6a6f3d9c5501c2156cacdba0d62aec12b59582a25c75",
"25a25b5f9e4bb18d0ed86f341d87e9f31fe74e92ff50901b1cf6c6f2785d7d04",
"e25aa055dbb9dce7564ebbb36774b11ac59bf43b5cf8c5f96279f82c2ae05a4c",
"a35d78f53e7cd690cc1515d33e96a351a7e... | 1 |
pubchem:743269 | CC(=O)OC[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1CC(C1=CC(=O)OC1O)O2 | 697f23eb3f2b52d646f42fc292493895980b6e66465aaf420ec49302c2d4640a | [
"Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1",
"CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1",
"O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F",
"COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1",
"Fc1ccc(-c2ccc3nccn... | [
"6c6af69bcc5eaeffb8d66d37e173daf9ef7c6e96d2f12794274a66c7940af428",
"b124d388a4a6ed3e3a71966050adf3676af435e3b4d1ced3ffe2815a7452da79",
"97702327abd358ff2f1625d65d23d14c8e7b4aad9a6f37e230e8196c626b1728",
"ff2e7ec78f830f601be46bfa509d0b03d5b24c224fe01fb432dbc08651d26e2f",
"fe65e0712d9044a362c837806ad716673a2... | 1 |
pubchem:743269 | COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1 | ab8937e2a5016e41e17253f2998122d5958cba687e0647686b8b658ad7c5becd | [
"Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1",
"CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1",
"O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1F",
"COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1",
"Fc1ccc(-c2ccc3nccn... | [
"6c6af69bcc5eaeffb8d66d37e173daf9ef7c6e96d2f12794274a66c7940af428",
"b124d388a4a6ed3e3a71966050adf3676af435e3b4d1ced3ffe2815a7452da79",
"97702327abd358ff2f1625d65d23d14c8e7b4aad9a6f37e230e8196c626b1728",
"ff2e7ec78f830f601be46bfa509d0b03d5b24c224fe01fb432dbc08651d26e2f",
"fe65e0712d9044a362c837806ad716673a2... | 1 |
pubchem:743269 | COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1 | ab8937e2a5016e41e17253f2998122d5958cba687e0647686b8b658ad7c5becd | [
"CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21",
"O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3",
"Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1",
"O=C(Oc1ccc(Br)cc1)c1cccnc1",
"CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O",
"COc1ncnc(-c2ccccc2)c1-c1ccccc1",
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1"
] | [
"990b5f745651ebb72b7227086c0b12e7286c9ad58079d180b90c33f60084b805",
"7739d3b8498254a2fa33153d3cb03ebf4386acb05928cea8ef661c086241ba28",
"379ab597c34054d0e3fdf3802e464662c4f9fd4f852bc47733a2087b7ac36251",
"a3a4051295075f74706400646ab85c95095c6bd9d0af8170402df7fecb8f6fa8",
"754bdff182d22fd1287733514d1e7d537c4... | 1 |
pubchem:743269 | COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2 | 470febc059b56315b8d7049807272530e7770d2cc29c13f0bc20bf07dc67a043 | [
"CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21",
"O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3",
"Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1",
"O=C(Oc1ccc(Br)cc1)c1cccnc1",
"CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O",
"COc1ncnc(-c2ccccc2)c1-c1ccccc1",
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1"
] | [
"990b5f745651ebb72b7227086c0b12e7286c9ad58079d180b90c33f60084b805",
"7739d3b8498254a2fa33153d3cb03ebf4386acb05928cea8ef661c086241ba28",
"379ab597c34054d0e3fdf3802e464662c4f9fd4f852bc47733a2087b7ac36251",
"a3a4051295075f74706400646ab85c95095c6bd9d0af8170402df7fecb8f6fa8",
"754bdff182d22fd1287733514d1e7d537c4... | 1 |
pubchem:743269 | COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2 | 470febc059b56315b8d7049807272530e7770d2cc29c13f0bc20bf07dc67a043 | [
"O=C(NC1CCCCC1)C(c1cc2ccccc2o1)N1CCOCC1",
"CCS(=O)(=O)C(C(=Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC",
"CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1",
"CC(=O)Nc1cccc(C)c1",
"COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O",
"C#CCn1c(O)c(NNC(=O)C=NC(=O)c2cccnc2)c2ccccc21",
"Cc1cc... | [
"76ef9a12bf147daade255539bb6d63aba1c4fe173f3f0725e3467de7bd994dc5",
"133750c14e9cd6152bbbb922312ff2367457ba4f773e6713e86c927bd9202eba",
"93663115eedaa1f528887ad4b288dae7b1250a22c26e850e3d697a893a6b6fb3",
"0b21521400b9941819bc57741e1a4b7e5b44bd344293b095379e746983105143",
"b8f88306489eb59153e81292bd55f96e5c0... | 1 |
pubchem:743269 | O=C(Nc1c(-c2ccc3c(c2)OCO3)[nH][nH]c1=O)c1cccc(C(F)(F)F)c1 | 166fb987c78d3c71f98034a079b11114794f961fc9733a826c56fadb2742ee8b | [
"O=C(NC1CCCCC1)C(c1cc2ccccc2o1)N1CCOCC1",
"CCS(=O)(=O)C(C(=Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC",
"CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1",
"CC(=O)Nc1cccc(C)c1",
"COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O",
"C#CCn1c(O)c(NNC(=O)C=NC(=O)c2cccnc2)c2ccccc21",
"Cc1cc... | [
"76ef9a12bf147daade255539bb6d63aba1c4fe173f3f0725e3467de7bd994dc5",
"133750c14e9cd6152bbbb922312ff2367457ba4f773e6713e86c927bd9202eba",
"93663115eedaa1f528887ad4b288dae7b1250a22c26e850e3d697a893a6b6fb3",
"0b21521400b9941819bc57741e1a4b7e5b44bd344293b095379e746983105143",
"b8f88306489eb59153e81292bd55f96e5c0... | 1 |
pubchem:743269 | O=C(Nc1c(-c2ccc3c(c2)OCO3)[nH][nH]c1=O)c1cccc(C(F)(F)F)c1 | 166fb987c78d3c71f98034a079b11114794f961fc9733a826c56fadb2742ee8b | [
"CC1CCCCC1NC(=O)COC(=O)c1ccccn1",
"CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1",
"COc1ccc2nc3ccccc3[n+]([O-])c2c1",
"COc1ccc(NC(=O)CN2CCCCC2)cc1",
"COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC",
"O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1",
"C=CCn1c(CNC(=O)CCC)nc2ccccc21"
] | [
"a97b4b747ee977a252f9ba75b7c55d9c0884ba1494c1a6a6231c320cb21cfe30",
"48c8558bb0fa2b821490552580901aed652b7d9d8bb9ebafc074ea34acfe8861",
"14e48e53afed9797ef55780e723577878d89a335ca16deac7a65eb1287f2082a",
"3aed2e60e5ad7837abdbbe30e430533b7a7285b9c7f0e0bdf321efdf002c16a4",
"00eafa4adb19811bc1f6d130203df1f65fc... | 1 |
pubchem:743269 | O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1 | d60447db8c4c13fae0f859b9cb1922931eede4798fb4de9be7f64a1d538162dc | [
"CC1CCCCC1NC(=O)COC(=O)c1ccccn1",
"CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1",
"COc1ccc2nc3ccccc3[n+]([O-])c2c1",
"COc1ccc(NC(=O)CN2CCCCC2)cc1",
"COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC",
"O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1",
"C=CCn1c(CNC(=O)CCC)nc2ccccc21"
] | [
"a97b4b747ee977a252f9ba75b7c55d9c0884ba1494c1a6a6231c320cb21cfe30",
"48c8558bb0fa2b821490552580901aed652b7d9d8bb9ebafc074ea34acfe8861",
"14e48e53afed9797ef55780e723577878d89a335ca16deac7a65eb1287f2082a",
"3aed2e60e5ad7837abdbbe30e430533b7a7285b9c7f0e0bdf321efdf002c16a4",
"00eafa4adb19811bc1f6d130203df1f65fc... | 1 |
pubchem:743269 | O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1 | d60447db8c4c13fae0f859b9cb1922931eede4798fb4de9be7f64a1d538162dc | [
"CC(C)C(C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1",
"COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1",
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C",
"O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCCCC1",
"CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1",
"Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1",
"N=C(Cc1cccs1... | [
"2f39dea03c174e744765383a66dadf9049997fc577275f3e67164b978f21be75",
"5fee9220c2d772b95a6f0e0dacb548a76638973079d9da04f8c60d35f5583c03",
"9c95881fdb0d6e9eda1c01deb9db52c6d166b1e98d558f28c3de76c928bb4ec7",
"52e11948484c16039e90ba4b48c402fd3dbafb3cccb74a65f4ddc5f0011ed418",
"f361be39d9d562acd8fe5a287addf914d81... | 1 |
pubchem:743269 | C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 | 32c87e7cf87cf0a4b13b7ffed354111db2c58d80f6bca6ad1aa9b2b1b91b96b4 | [
"CC(C)C(C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1",
"COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1",
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C",
"O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCCCC1",
"CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1",
"Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1",
"N=C(Cc1cccs1... | [
"2f39dea03c174e744765383a66dadf9049997fc577275f3e67164b978f21be75",
"5fee9220c2d772b95a6f0e0dacb548a76638973079d9da04f8c60d35f5583c03",
"9c95881fdb0d6e9eda1c01deb9db52c6d166b1e98d558f28c3de76c928bb4ec7",
"52e11948484c16039e90ba4b48c402fd3dbafb3cccb74a65f4ddc5f0011ed418",
"f361be39d9d562acd8fe5a287addf914d81... | 1 |
pubchem:743269 | C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)CN(C(=O)OC(C)C)N1C(=O)OC(C)C)S(=O)(=O)c1ccc(C)cc1 | 32c87e7cf87cf0a4b13b7ffed354111db2c58d80f6bca6ad1aa9b2b1b91b96b4 | [
"Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1",
"CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1",
"O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1",
"Cc1ccsc1/C=N/NC(=O)C1C(=O)NCC1c1ccccc1",
"COCCSc1ccccc1C(=O)N1CCCC1",
"CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1",
"CC1(c2ccc... | [
"b9deeb6725b13875031ecb468169532c41356fc93b2f4cfccddd00536d16d16a",
"ff0d177bd305d96ef99b06a88ae67c34cc8bc0d54f82aa1f712c2206a7a82401",
"30dad3d285d092a78062766c7aab1da369e036b94b9b5d8c8e5b7cf6b92ebffa",
"5f03ec4c1ce833fcc6f1165ca4521e031ad5ed5e9d2c9de7b8e8696afb867a3e",
"c57cd95b83ac21e2b743310912491dc9d14... | 1 |
pubchem:743269 | C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1 | 9ff95a513a45c5c17d1df25af401105de19c15b488267491f8aada66545e6bcf | [
"Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1",
"CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1",
"O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1",
"Cc1ccsc1/C=N/NC(=O)C1C(=O)NCC1c1ccccc1",
"COCCSc1ccccc1C(=O)N1CCCC1",
"CN(C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1)c1ccccc1",
"CC1(c2ccc... | [
"b9deeb6725b13875031ecb468169532c41356fc93b2f4cfccddd00536d16d16a",
"ff0d177bd305d96ef99b06a88ae67c34cc8bc0d54f82aa1f712c2206a7a82401",
"30dad3d285d092a78062766c7aab1da369e036b94b9b5d8c8e5b7cf6b92ebffa",
"5f03ec4c1ce833fcc6f1165ca4521e031ad5ed5e9d2c9de7b8e8696afb867a3e",
"c57cd95b83ac21e2b743310912491dc9d14... | 1 |
pubchem:743269 | C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1 | 9ff95a513a45c5c17d1df25af401105de19c15b488267491f8aada66545e6bcf | [
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1",
"COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C",
"CCn1nc(C)c(C2C(C#N)C(=N)OC3=CCCC(=O)C32)c1C",
"Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3)c2cc1C(C)C",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1",
"Cc1ccc(-c2noc(CN3CCN... | [
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"b4270ca46c147d859476979aeafdef1422b95f6f711a2067ab8bd258cb6e84ca",
"cb03cade132f6091dd5904bff3f491998941813105d71da417c28def9995b00f",
"c301cab194634a507931e527b340d69bba245761234d22729a83565222cf6eb8",
"6e2ce75edd9acf957c22fe558a020de2416... | 1 |
pubchem:743269 | Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 | f114dba76e48a3c781ad27ee4c5b80375231019395c26e5f51c615aeeaaff847 | [
"Cc1cccc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1",
"O=C(O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1",
"COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1C",
"CCn1nc(C)c(C2C(C#N)C(=N)OC3=CCCC(=O)C32)c1C",
"Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3)c2cc1C(C)C",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1",
"Cc1ccc(-c2noc(CN3CCN... | [
"37f9f6f94216e09087124b5e7a932963759ce676966f4f1a84addb63aea5d138",
"b4270ca46c147d859476979aeafdef1422b95f6f711a2067ab8bd258cb6e84ca",
"cb03cade132f6091dd5904bff3f491998941813105d71da417c28def9995b00f",
"c301cab194634a507931e527b340d69bba245761234d22729a83565222cf6eb8",
"6e2ce75edd9acf957c22fe558a020de2416... | 1 |
pubchem:743269 | Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 | f114dba76e48a3c781ad27ee4c5b80375231019395c26e5f51c615aeeaaff847 | [
"CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F",
"O=[N+]([O-])c1cc2ncccc2c2ncccc12",
"NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1",
"COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(C)C)cc1",
"Nc1ccccc1Nc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1",
"O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1... | [
"f4fd0453baceae115cfd88a9b5e7047076136cbb4e69fe8bd5428ed22cbb29f8",
"a16d3ef4f6965d317447331e23cb1a0752c99e36bbfa6738c05399fe927562ed",
"63207feb692ec397498b771a647ad2d68053fc76feea97d25d05db48ba86c787",
"7945f86279e115d003f7d0e97588425749ab02d551d3c72d652bdb41518b6401",
"ded78d56081a13c175e8a3d4cd8ed17269f... | 1 |
pubchem:743269 | N#Cc1c(SCC(=O)Nc2nccs2)sc2c(=O)cc(O)[nH]c12 | ad11e2aaee5361a772e89b7d3562318d4807f580da6ba88b52b3acbb6a9593e6 | [
"CCOC(=O)C(NCc1ccccc1)(NC(=O)c1ccccc1)C(F)(F)F",
"O=[N+]([O-])c1cc2ncccc2c2ncccc12",
"NC(=O)C1CCN(C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)CC1",
"COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccc(N(C)C)cc1",
"Nc1ccccc1Nc1nc2ccccc2[nH]1",
"Cc1ccc(C(=O)NC(NC(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1",
"O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1... | [
"f4fd0453baceae115cfd88a9b5e7047076136cbb4e69fe8bd5428ed22cbb29f8",
"a16d3ef4f6965d317447331e23cb1a0752c99e36bbfa6738c05399fe927562ed",
"63207feb692ec397498b771a647ad2d68053fc76feea97d25d05db48ba86c787",
"7945f86279e115d003f7d0e97588425749ab02d551d3c72d652bdb41518b6401",
"ded78d56081a13c175e8a3d4cd8ed17269f... | 1 |
pubchem:743269 | N#Cc1c(SCC(=O)Nc2nccs2)sc2c(=O)cc(O)[nH]c12 | ad11e2aaee5361a772e89b7d3562318d4807f580da6ba88b52b3acbb6a9593e6 | [
"COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1",
"CCN(C[C@H]1N[C@@](CC)(C(=O)OC)c2c1c(O)n(Cc1ccccc1)c2O)S(=O)(=O)c1ccc(OC)cc1",
"Cn1c(=O)c2cc(NC(=S)NC3CCCCC3)ccc2n1C/C=C/c1ccccc1",
"Cc1ccc(C(=O)N=C(Cc2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1",
"Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1",
"C=CCC(C(=O)c... | [
"2e7084d77d74053bbbb4b071cd12d4c31fb1492c37ee79bd81decd5345ffb377",
"5d6c76ba5aaa7831fbc34255474fad9e450681836eb37dea5434554d73a396a2",
"301693fb25261b809d5599416cd88768763698a6837df7abf017e15adc2146fa",
"6ce5287492a829ae6eda9a958357d4ecbafceb798eb141a761c74203d24d116d",
"116497a37d51849906168ab96c92961ed89... | 1 |
pubchem:743269 | Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1 | 805830713d79821279ea77baf29059fe0ed57b6b4a9d843213f6c8a53f3aebfb | [
"COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1",
"CCN(C[C@H]1N[C@@](CC)(C(=O)OC)c2c1c(O)n(Cc1ccccc1)c2O)S(=O)(=O)c1ccc(OC)cc1",
"Cn1c(=O)c2cc(NC(=S)NC3CCCCC3)ccc2n1C/C=C/c1ccccc1",
"Cc1ccc(C(=O)N=C(Cc2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1",
"Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)O)cc1",
"C=CCC(C(=O)c... | [
"2e7084d77d74053bbbb4b071cd12d4c31fb1492c37ee79bd81decd5345ffb377",
"5d6c76ba5aaa7831fbc34255474fad9e450681836eb37dea5434554d73a396a2",
"301693fb25261b809d5599416cd88768763698a6837df7abf017e15adc2146fa",
"6ce5287492a829ae6eda9a958357d4ecbafceb798eb141a761c74203d24d116d",
"116497a37d51849906168ab96c92961ed89... | 1 |
pubchem:743269 | Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1 | 805830713d79821279ea77baf29059fe0ed57b6b4a9d843213f6c8a53f3aebfb | [
"CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1=O",
"O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1",
"COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1",
"O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl",
"CC(=O)Nc1ccc(N=CCC(=O)c2ccccc2)cc1",
"Cc1nc(=S)c2ccccc2[nH]1",
"Cc1nc(N2CCCCC2)... | [
"12ba1d67ff84aadd9278cac5338248ecbbae884f99ce53afb4de80bc0fb510d5",
"5606e2b2e7355a7d24b8957edd1f92fbffd7f33aed38cc76f4109f8e9a216f55",
"81d4aa7568dd3db4f9af4cb90404eff26ff0042bca8415cd3faae29d9d133399",
"79035aefa0bfb98b4d1c796054240745dbb9c732aba9d62d8d4485527a0d7bbc",
"1a06e2c4b5368550830f852f612d613aab1... | 1 |
pubchem:743269 | O=c1cc(-c2ccc(F)cc2)[nH][nH]1 | 3c9112f34be5ee96c4a50a7b2e7e09fd51b17d55833b341c4f8ae9ad77aab43e | [
"CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)C1=O",
"O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1",
"COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1",
"O=C(CSc1nnc(NC(=O)C2CC2)s1)Nc1ccccc1Cl",
"CC(=O)Nc1ccc(N=CCC(=O)c2ccccc2)cc1",
"Cc1nc(=S)c2ccccc2[nH]1",
"Cc1nc(N2CCCCC2)... | [
"12ba1d67ff84aadd9278cac5338248ecbbae884f99ce53afb4de80bc0fb510d5",
"5606e2b2e7355a7d24b8957edd1f92fbffd7f33aed38cc76f4109f8e9a216f55",
"81d4aa7568dd3db4f9af4cb90404eff26ff0042bca8415cd3faae29d9d133399",
"79035aefa0bfb98b4d1c796054240745dbb9c732aba9d62d8d4485527a0d7bbc",
"1a06e2c4b5368550830f852f612d613aab1... | 1 |
pubchem:743269 | O=c1cc(-c2ccc(F)cc2)[nH][nH]1 | 3c9112f34be5ee96c4a50a7b2e7e09fd51b17d55833b341c4f8ae9ad77aab43e | [
"c1ccc(-c2noc(CCC3CCCC3)n2)cc1",
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1",
"N=C(NOC(=O)CSc1ccccc1)c1ccccn1",
"CC(C)(C)NC(=O)C(Cc1ccccc1F)=NC(=O)c1ccc([N+](=O)[O-])cc1",
"COCCOC(=O)N=CCc1nc(=O)c2ccccc2[nH]1",
"COc1ccccc1OCC... | [
"216d07ceda7365f9b6c3f69af50b3f91d8743bcfa15ef65ac9cf8c01afd7ee56",
"4b56b09385849d93065e1c195e899264ca2444b1337e6133ed4bc5268c70f4d1",
"9ca8fbff4b7010e3f54ae35dd2f4697dd06dc8c56b556c7cb9867cd9977adb2e",
"aa5497d9421f525e1d09d47bc6cfb1a7a4f6cbc275d8bbd0f574e126b9b0611d",
"a8144c0bb226f5ae8ee9146475ee9ebd073... | 1 |
pubchem:743269 | CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21 | 359049d69e01031132c03ba9c4c41ea9e24f69fcc2436f11b9978aab63346b5a | [
"c1ccc(-c2noc(CCC3CCCC3)n2)cc1",
"Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1",
"CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C(C)C)C(C)C)cc1",
"N=C(NOC(=O)CSc1ccccc1)c1ccccn1",
"CC(C)(C)NC(=O)C(Cc1ccccc1F)=NC(=O)c1ccc([N+](=O)[O-])cc1",
"COCCOC(=O)N=CCc1nc(=O)c2ccccc2[nH]1",
"COc1ccccc1OCC... | [
"216d07ceda7365f9b6c3f69af50b3f91d8743bcfa15ef65ac9cf8c01afd7ee56",
"4b56b09385849d93065e1c195e899264ca2444b1337e6133ed4bc5268c70f4d1",
"9ca8fbff4b7010e3f54ae35dd2f4697dd06dc8c56b556c7cb9867cd9977adb2e",
"aa5497d9421f525e1d09d47bc6cfb1a7a4f6cbc275d8bbd0f574e126b9b0611d",
"a8144c0bb226f5ae8ee9146475ee9ebd073... | 1 |
pubchem:743269 | CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21 | 359049d69e01031132c03ba9c4c41ea9e24f69fcc2436f11b9978aab63346b5a | [
"CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1",
"CCN(CC)c1cc(C)c2ccccc2n1",
"COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1",
"CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2CCCCC2=O)C1",
"N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1",
"COc1ccc2c(c1)N1CCN=C1N2C",
"CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1"
] | [
"9de9fd6f924b7a7728bfbda5bb9e684f405920e3adb084d4c5f4fbad30972f3a",
"259a4b1c8bee76be20953b1b19afe9efc8408852ccfb7edf09631795e9961f36",
"26a5bcb6ae6d609f6161053856415e1d86f0c256d1e2f3361c7459e443f7846a",
"6497e67d80ba4c3e144a7243b96fe1a7078afc5ff450859eb37b981282f89a15",
"c516cc2a5a66ca4c9dd4d66a4c487201ea8... | 1 |
pubchem:743269 | O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1 | c407d8a074035703e15dc01f191094e2f3069ef3e1df6161348177dbe9546151 | [
"CN(C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1",
"CCN(CC)c1cc(C)c2ccccc2n1",
"COc1ccc2nc(NC(=O)CSc3nc(C)cc(C)n3)sc2c1",
"CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CN2CCCCC2=O)C1",
"N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1",
"COc1ccc2c(c1)N1CCN=C1N2C",
"CN(C)S(=O)(=O)c1cccc(COC(=O)c2cnccn2)c1"
] | [
"9de9fd6f924b7a7728bfbda5bb9e684f405920e3adb084d4c5f4fbad30972f3a",
"259a4b1c8bee76be20953b1b19afe9efc8408852ccfb7edf09631795e9961f36",
"26a5bcb6ae6d609f6161053856415e1d86f0c256d1e2f3361c7459e443f7846a",
"6497e67d80ba4c3e144a7243b96fe1a7078afc5ff450859eb37b981282f89a15",
"c516cc2a5a66ca4c9dd4d66a4c487201ea8... | 1 |
pubchem:743269 | O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1 | c407d8a074035703e15dc01f191094e2f3069ef3e1df6161348177dbe9546151 | [
"COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1",
"CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21",
"O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1ccco1",
"COc1ccc(C(=O)C=Cc2cc(OC)c(O)c(OC)c2)c(F)c1",
"Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12",
"CC12CCC(C(=O)O)(... | [
"995f3e58ae97a703c25ea1a5524e3c3df9eef179b5ad54598a2d8a9f23ac553e",
"2b465ac835258e3ea5dd7121e750c23bd237a31fd9684ad7a07619d7dd889bad",
"df867d6fe1f73b15c856f027fe17ebfe5ffb8b1e2f839bdf718dafda366403f2",
"0c156698087bf109dc0b987ed093dd8a7b2d0162be0d7496fb7ca794fca0ca58",
"778786ae8344b18834eae6bff433069781d... | 1 |
pubchem:743269 | CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 | 86bd83e63fb0d47ea84a52cd0d36943efd293c07a2d929d6935e1cbf7b7d330c | [
"COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(Cl)cc2)cc1",
"CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21",
"O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1ccco1",
"COc1ccc(C(=O)C=Cc2cc(OC)c(O)c(OC)c2)c(F)c1",
"Nc1cc(-c2ccc(Br)cc2)nc2cc(-c3ccccc3)nn12",
"CC12CCC(C(=O)O)(... | [
"995f3e58ae97a703c25ea1a5524e3c3df9eef179b5ad54598a2d8a9f23ac553e",
"2b465ac835258e3ea5dd7121e750c23bd237a31fd9684ad7a07619d7dd889bad",
"df867d6fe1f73b15c856f027fe17ebfe5ffb8b1e2f839bdf718dafda366403f2",
"0c156698087bf109dc0b987ed093dd8a7b2d0162be0d7496fb7ca794fca0ca58",
"778786ae8344b18834eae6bff433069781d... | 1 |
pubchem:743269 | CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 | 86bd83e63fb0d47ea84a52cd0d36943efd293c07a2d929d6935e1cbf7b7d330c | [
"CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1",
"O=C(c1ccco1)N1CCCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1",
"Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1",
"CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1",
"CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC",
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2",
"O=C(NC1CCCCC1)c1nc(C2CCNCC2)o... | [
"a90919c9c1b2330fc289da9885da2db024a4c424ecfb4a4a17007cbe739a9eec",
"c00a01c7f8b6b45038a9a0ca99b7dcd9610ad027cb556e5cd8784718ab3c6221",
"f1430ef3f86ac09d5d211496194850f07769a32bda198fa76f579c37ef28880d",
"979304475016d3ecd38d73eb5c83a362632df8087dfbc44a45f0e94154fc3d4b",
"fe84144da3dda7b071319f26c2021340352... | 1 |
pubchem:743269 | O=C(O)Cc1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1 | 6607f4720d9e6e6c4839376a8a17473865879edaa4616f547ca209b89fa2bd8b | [
"CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1",
"O=C(c1ccco1)N1CCCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)C1",
"Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1",
"CN(C)c1cccc(-c2nnc(SCCCC#N)o2)c1",
"CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)CP(=O)(OC)OC",
"O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)N1CCC2(CC1)OCCO2",
"O=C(NC1CCCCC1)c1nc(C2CCNCC2)o... | [
"a90919c9c1b2330fc289da9885da2db024a4c424ecfb4a4a17007cbe739a9eec",
"c00a01c7f8b6b45038a9a0ca99b7dcd9610ad027cb556e5cd8784718ab3c6221",
"f1430ef3f86ac09d5d211496194850f07769a32bda198fa76f579c37ef28880d",
"979304475016d3ecd38d73eb5c83a362632df8087dfbc44a45f0e94154fc3d4b",
"fe84144da3dda7b071319f26c2021340352... | 1 |
pubchem:743269 | O=C(O)Cc1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1 | 6607f4720d9e6e6c4839376a8a17473865879edaa4616f547ca209b89fa2bd8b | [
"Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F",
"COC(=O)NC1c2ccccc2Oc2ccc(C)cc21",
"O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1",
"COc1c2ccoc2c(OC[C@@H](O)C(C)(C)OC)c2oc(=O)ccc12",
"CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C",
"O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1",
"C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1"... | [
"1cd0e3481377c979b05c655068ff0648b506b5f6eb7bcd1594e9cbf50865264f",
"a7436171d24ad4b165b5f291a5fa950d47aa36fe344ea4c97f40e7714a105679",
"02edc56e2d9ea6675b4205fc22550bf1f804a9f31e9eb3fa9df10d783a7e0508",
"d6f64973ed08623b8f869cd605d1ed05ac63545128fc6970676430c42b860ff6",
"20035d2e30cdede1a453f1ea38ebd89cf7c... | 1 |
pubchem:743269 | CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O | 4e353c2f787de596961463692412796022d7ef37d5de3f265cbc03afc200fddd | [
"Cc1ccccc1C(=O)NN(C)c1nc2ccccc2nc1C(F)(F)F",
"COC(=O)NC1c2ccccc2Oc2ccc(C)cc21",
"O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1",
"COc1c2ccoc2c(OC[C@@H](O)C(C)(C)OC)c2oc(=O)ccc12",
"CCCNC(=O)Cn1c(-c2ccc(F)cc2)cc(C(=O)OCC)c1C",
"O=C1CN(C(=O)COC(=O)Cc2ccccc2)c2ccccc2N1",
"C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1"... | [
"1cd0e3481377c979b05c655068ff0648b506b5f6eb7bcd1594e9cbf50865264f",
"a7436171d24ad4b165b5f291a5fa950d47aa36fe344ea4c97f40e7714a105679",
"02edc56e2d9ea6675b4205fc22550bf1f804a9f31e9eb3fa9df10d783a7e0508",
"d6f64973ed08623b8f869cd605d1ed05ac63545128fc6970676430c42b860ff6",
"20035d2e30cdede1a453f1ea38ebd89cf7c... | 1 |
pubchem:743269 | CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O | 4e353c2f787de596961463692412796022d7ef37d5de3f265cbc03afc200fddd | [
"CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1",
"O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1",
"O=C(c1ccccc1)n1c(=O)cc[nH]c1=O",
"CCCCCCCCN1C(=O)C(CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12",
"COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC",
"COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1... | [
"3e1d7358f8391ec9c7da250186435aed5308fc4a01b317b3be000fca33e3e028",
"07bad9e7f7d7b077be27f7d931acbce4e772839bb40342b18401b41cd38bcac7",
"f0337b793342eebf10d63ab87e374b690e4769fd02761793e8ea75a4c2c3d801",
"dd8a2fb4480cfc533a136af0078040793c52fb807f472ec18d56581385a4a019",
"cd86f5bca0da56906c971eee8f153d6e1c6... | 1 |
pubchem:743269 | COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F | 55f66ffb0a0b2ffb19cc53ee14d29910232f8321a81539c0a98ef606d09e2e45 | [
"CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1",
"O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1",
"O=C(c1ccccc1)n1c(=O)cc[nH]c1=O",
"CCCCCCCCN1C(=O)C(CC(=O)N2CCN(C(=O)C3CC3)CC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12",
"COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1OC",
"COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1... | [
"3e1d7358f8391ec9c7da250186435aed5308fc4a01b317b3be000fca33e3e028",
"07bad9e7f7d7b077be27f7d931acbce4e772839bb40342b18401b41cd38bcac7",
"f0337b793342eebf10d63ab87e374b690e4769fd02761793e8ea75a4c2c3d801",
"dd8a2fb4480cfc533a136af0078040793c52fb807f472ec18d56581385a4a019",
"cd86f5bca0da56906c971eee8f153d6e1c6... | 1 |
pubchem:743269 | COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F | 55f66ffb0a0b2ffb19cc53ee14d29910232f8321a81539c0a98ef606d09e2e45 | [
"O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1",
"CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1",
"Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1",
"CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2",
"CN(C)c1nc(/C=C(\\C#N)C(N)=O)c(Cl)n1-c1ccc(... | [
"3c6af0edacc95c4d524ab3a4ee0519aaad56084ecb8ec5fe07278da36a49da5b",
"5ad0bbd687419f9260ef1ff9ffdefe4c1622058dbed9a7ea99aa3692f49fc66e",
"182461d053521f0267029826ca68d3d4437be79a472f9cfb5696f1a279669dda",
"c0fe037244ca930c1fa2dc4b77857fc712a412f96ed180a500373da05e861bdc",
"08aed5234068ee4729d1c8a9179d4d6f078... | 1 |
pubchem:743269 | Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 | 2cd168c4d68606165f0aeac1dac9c38069a8f6c24d6db870146cd42967d3f6ac | [
"O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NCc1ccccc1",
"CCOC(=O)C1CCCN(CC(=O)c2c[nH]c3ccc(C)cc23)C1",
"Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1",
"CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1",
"CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2",
"CN(C)c1nc(/C=C(\\C#N)C(N)=O)c(Cl)n1-c1ccc(... | [
"3c6af0edacc95c4d524ab3a4ee0519aaad56084ecb8ec5fe07278da36a49da5b",
"5ad0bbd687419f9260ef1ff9ffdefe4c1622058dbed9a7ea99aa3692f49fc66e",
"182461d053521f0267029826ca68d3d4437be79a472f9cfb5696f1a279669dda",
"c0fe037244ca930c1fa2dc4b77857fc712a412f96ed180a500373da05e861bdc",
"08aed5234068ee4729d1c8a9179d4d6f078... | 1 |
pubchem:743269 | Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 | 2cd168c4d68606165f0aeac1dac9c38069a8f6c24d6db870146cd42967d3f6ac | [
"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1",
"O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1",
"CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1",
"COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1",
"CCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O",
"OCCC1CN(CC(c2ccccc2)c2ccccc2)CCN1C1CCCC1",
"COC(=O)C1CCCN1Cc... | [
"3e62754d25d209039f6b0ddd5bc33b35ef6df48cf641aecd3ef473cc976ffa59",
"85939cc81ebb8c5a1d23ce27ecf8f777f69d3f42e4c9a612e6e4a69546d80b0f",
"6810f421e11e3b50cbf6de0d2a2ee9523c3f44bc35daad366d2c973241888f0e",
"a75fe18babac6b5801b8b6802644213e4a1a478d0844278ff9b00a4c19f3ae9d",
"a57ad52365ff454b753b275cc511dd4f340... | 1 |
pubchem:743269 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 | 35742552599c460294ddef33159176eb82267882dbf2f05b81d364dfe8008ca0 | [
"CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1",
"O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1",
"CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1",
"COc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1",
"CCCCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2ccccc2c1=O",
"OCCC1CN(CC(c2ccccc2)c2ccccc2)CCN1C1CCCC1",
"COC(=O)C1CCCN1Cc... | [
"3e62754d25d209039f6b0ddd5bc33b35ef6df48cf641aecd3ef473cc976ffa59",
"85939cc81ebb8c5a1d23ce27ecf8f777f69d3f42e4c9a612e6e4a69546d80b0f",
"6810f421e11e3b50cbf6de0d2a2ee9523c3f44bc35daad366d2c973241888f0e",
"a75fe18babac6b5801b8b6802644213e4a1a478d0844278ff9b00a4c19f3ae9d",
"a57ad52365ff454b753b275cc511dd4f340... | 1 |
pubchem:743269 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 | 35742552599c460294ddef33159176eb82267882dbf2f05b81d364dfe8008ca0 | [
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1",
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\\CC(=O)O)c1nc2ccccc2s1",
"C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3OC(C)=O",
"COCCn1nnnc1C... | [
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"39c3ce7f6f988c326e6bf410b45dcfb33d04f7297e687822384b8b45ad8fa801",
"5fcee5a9b7672c116717d7b1bdc1e28747548f23eaaea67c180e1ae7d4adca71",
"e227c1df0250d92ee3daf3b8f472c054ca800ea4f2fcb2fc13cceb504af0ca14",
"6051ddd11928d76b1db2c0eea2d9e889bd1... | 1 |
pubchem:743269 | CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2 | 269226a51aa18086153bee3bcc2d56f1e11b4229cf095a5d06a10c479b865d2f | [
"CC1CN(S(=O)(=O)c2cc(C(=O)NC(C)c3cccnc3)ccc2Cl)CC(C)O1",
"CN(Cc1cc2ccccc2[nH]c1=O)C(=O)COc1ccccc1",
"O=C(NNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\\CC(=O)O)c1nc2ccccc2s1",
"C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3OC(C)=O",
"COCCn1nnnc1C... | [
"6841bd164c6aff8965e40cc886868b2e20e599e4074801140fa6c2766c14e36c",
"39c3ce7f6f988c326e6bf410b45dcfb33d04f7297e687822384b8b45ad8fa801",
"5fcee5a9b7672c116717d7b1bdc1e28747548f23eaaea67c180e1ae7d4adca71",
"e227c1df0250d92ee3daf3b8f472c054ca800ea4f2fcb2fc13cceb504af0ca14",
"6051ddd11928d76b1db2c0eea2d9e889bd1... | 1 |
pubchem:743269 | CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(c1=O)SCC2 | 269226a51aa18086153bee3bcc2d56f1e11b4229cf095a5d06a10c479b865d2f | [
"O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)[nH]n1",
"CC(C)(C)n1c(O)c2c(c1O)[C@]1(C)C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]2c1ccc(Br)cc1",
"O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1",
"CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1",
"COc1ccc(-c2cscc2N)cc1",
"COc1c... | [
"3b0db9f057f7018f92789a579ddef8e2fdfaa934f1658658b910b706c7a35e17",
"21379aafb85b6cc12879614234b89e6118b445ba8bbccddb48ed88cfed56c251",
"f3caa0e323024948ebc8a4590a116aaa81aad7e82cbafd2844a6de3198fc66dc",
"ffee3cf3b51fe31f48863896cf4804244251093868a399bbca3d04cacfe1ef86",
"f29805b2034a381990f7f877ff660fc59c5... | 1 |
pubchem:743269 | CC(=NNC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1 | d71fa52ce50608dd870df074bdfc1ce3d81bc1a1b5d9885400e0022f4ce89c09 | [
"O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)Nc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)[nH]n1",
"CC(C)(C)n1c(O)c2c(c1O)[C@]1(C)C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]2c1ccc(Br)cc1",
"O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)N1CCN(C(=O)c2ccco2)CC1",
"CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1",
"COc1ccc(-c2cscc2N)cc1",
"COc1c... | [
"3b0db9f057f7018f92789a579ddef8e2fdfaa934f1658658b910b706c7a35e17",
"21379aafb85b6cc12879614234b89e6118b445ba8bbccddb48ed88cfed56c251",
"f3caa0e323024948ebc8a4590a116aaa81aad7e82cbafd2844a6de3198fc66dc",
"ffee3cf3b51fe31f48863896cf4804244251093868a399bbca3d04cacfe1ef86",
"f29805b2034a381990f7f877ff660fc59c5... | 1 |
pubchem:743269 | CC(=NNC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1 | d71fa52ce50608dd870df074bdfc1ce3d81bc1a1b5d9885400e0022f4ce89c09 | [
"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
"CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1",
"O=C(CN1CCOCC1)Nc1c(C(=O)C2CC2)oc2ccccc12",
"O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1CC2C[C@H](C1)Cn1c2cccc1=O",
"COc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1",
"COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1",... | [
"c94a61695a214f1b4dbf26ce057b87d5bc537b144e5f40af256b5e46ce50fe90",
"c09417f7f251daf8dca6730592faafafb5f263cad90361828237cc36b9248e32",
"7a1756b48fed0e8f2e3ade80184c248a5b8dd58c0755ac1ae41d34751397254f",
"77fe7f8a5202f88a3816b5b7fd56c61e2617f8af365ff2b3db7f09ef70f0ccbc",
"2330814201709a3d9e3496ab8d3340f98e4... | 1 |
pubchem:743269 | Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 | 62cef446fe85324f5b11cb03177f6d3564dea9317add31faa78ef1c2ca2903ed | [
"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
"CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1",
"O=C(CN1CCOCC1)Nc1c(C(=O)C2CC2)oc2ccccc12",
"O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1CC2C[C@H](C1)Cn1c2cccc1=O",
"COc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1",
"COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1",... | [
"c94a61695a214f1b4dbf26ce057b87d5bc537b144e5f40af256b5e46ce50fe90",
"c09417f7f251daf8dca6730592faafafb5f263cad90361828237cc36b9248e32",
"7a1756b48fed0e8f2e3ade80184c248a5b8dd58c0755ac1ae41d34751397254f",
"77fe7f8a5202f88a3816b5b7fd56c61e2617f8af365ff2b3db7f09ef70f0ccbc",
"2330814201709a3d9e3496ab8d3340f98e4... | 1 |
pubchem:743269 | Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 | 62cef446fe85324f5b11cb03177f6d3564dea9317add31faa78ef1c2ca2903ed | [
"CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1",
"CCOCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"CCOc1c(C)cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C",
"COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1",
"C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1",
"CC1=Nc2nc(C(=O)OC(C)C)nn2C(c2cccc(Cl)c2)C1C(=O)Nc1ccc(C)cc1C",
"CCCNC(=O)... | [
"5b0de875ad8a6e1db6b0ce39bde92496505ca6c10116cd76e0958b9fa737c86d",
"1434d85add035e577a2a02f298eb8fe7f5b471a5779db36b2143ece5fd79199a",
"f2d4a3af441e7b6e1c41de241dff96bbdae6032fb13abde5d2f68ca60328d221",
"2a190e2c7e684fcb758cb7cb68ab3265acd484467ac27dfec6ace8b0311d2a48",
"70cb18defb980b096d6cba330f7a2f98c66... | 1 |
pubchem:743269 | CCCCNC(=O)OC1CC2CC1[C@H]1CCCCN1C2=O | 683ae46927650aad2c10ebbe7e16b9f9143ea4d63340bc169d8339281fe02b5c | [
"CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1",
"CCOCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C",
"CCOc1c(C)cnc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2C",
"COc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1",
"C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1",
"CC1=Nc2nc(C(=O)OC(C)C)nn2C(c2cccc(Cl)c2)C1C(=O)Nc1ccc(C)cc1C",
"CCCNC(=O)... | [
"5b0de875ad8a6e1db6b0ce39bde92496505ca6c10116cd76e0958b9fa737c86d",
"1434d85add035e577a2a02f298eb8fe7f5b471a5779db36b2143ece5fd79199a",
"f2d4a3af441e7b6e1c41de241dff96bbdae6032fb13abde5d2f68ca60328d221",
"2a190e2c7e684fcb758cb7cb68ab3265acd484467ac27dfec6ace8b0311d2a48",
"70cb18defb980b096d6cba330f7a2f98c66... | 1 |
pubchem:743269 | CCCCNC(=O)OC1CC2CC1[C@H]1CCCCN1C2=O | 683ae46927650aad2c10ebbe7e16b9f9143ea4d63340bc169d8339281fe02b5c | [
"COc1ccccc1N1CCN(c2cc(O)n(-c3cccc(Br)c3)c2O)CC1",
"COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F",
"CCN(CC)C(=O)CCSc1nnc(-c2ccncc2)o1",
"Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1C",
"CC(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1",
"CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccccn1",
"Cc1ccc2oc(=O)n(CCOc3ccccc3Cl)c2c1"
] | [
"604a9c0dd692e31ec93b73805ad9568715cc744eed63212c1a7b23d7bcbea600",
"eda10c7402af5cbe225c8708093fc59ce9c317cf536242701d7c6bf92d1f7537",
"e1f1b15938baad760fe4ccbbd15b769aec0f74b5ebdcc0f0f460ce5a47cebea4",
"d6662c0e0297b94fbb59236cdc3d6cf9ef5d7586808a369a8d58cb5439a3dd37",
"045ac29ecfb9cddadb533c09fca3b170ba1... | 1 |
pubchem:743269 | Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1C | d51a3342fa1c40c797d603075a1eaa0fcb4460ce1528ce9081c6628621a4f235 | [
"COc1ccccc1N1CCN(c2cc(O)n(-c3cccc(Br)c3)c2O)CC1",
"COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F",
"CCN(CC)C(=O)CCSc1nnc(-c2ccncc2)o1",
"Cc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1C",
"CC(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1",
"CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccccn1",
"Cc1ccc2oc(=O)n(CCOc3ccccc3Cl)c2c1"
] | [
"604a9c0dd692e31ec93b73805ad9568715cc744eed63212c1a7b23d7bcbea600",
"eda10c7402af5cbe225c8708093fc59ce9c317cf536242701d7c6bf92d1f7537",
"e1f1b15938baad760fe4ccbbd15b769aec0f74b5ebdcc0f0f460ce5a47cebea4",
"d6662c0e0297b94fbb59236cdc3d6cf9ef5d7586808a369a8d58cb5439a3dd37",
"045ac29ecfb9cddadb533c09fca3b170ba1... | 1 |
pubchem:743269 | Cc1cc(Cl)ccc1OCC(=O)OCC(=O)NCCNC(=O)COC(=O)COc1ccc(Cl)cc1C | d51a3342fa1c40c797d603075a1eaa0fcb4460ce1528ce9081c6628621a4f235 | [
"CN(C(=O)CN1CCN(c2cc(-c3ccc(-c4ccccc4)cc3)ncn2)CC1)c1ccccc1",
"CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O",
"CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21",
"CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1",
"O=S(=O)(NCCC1=CCCCC1)c1ccc(OC(F)(F)F)cc1",
"CC(C)CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1... | [
"96a62eb0b3351b51190e41c748cf2becd89083c3fb96de023bb4139fbea6c9af",
"f5fffe3e307c3fb58a8d07a27f72d9500a2aabe2938b2343646d146576732cfa",
"7aea463974fcbdeb62a5ace1cabb65212ec1681e94f0a26bb41472d5e4b96f53",
"c49839051c9134188239b88b39e9cce156e07acc820c98ee7e9334201085f44b",
"e5d4f29fa41483bc6cd18ba7da1b08d0e17... | 1 |
pubchem:743269 | Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C | fd5942a2d77e4e68f5c5f9b7e3e8261b7f25cb99433d31feace7d6890343b591 | [
"CN(C(=O)CN1CCN(c2cc(-c3ccc(-c4ccccc4)cc3)ncn2)CC1)c1ccccc1",
"CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O",
"CCn1cnc2c(Nc3cccc(Cl)c3)nc(C#N)nc21",
"CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCCCC2)s1",
"O=S(=O)(NCCC1=CCCCC1)c1ccc(OC(F)(F)F)cc1",
"CC(C)CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1... | [
"96a62eb0b3351b51190e41c748cf2becd89083c3fb96de023bb4139fbea6c9af",
"f5fffe3e307c3fb58a8d07a27f72d9500a2aabe2938b2343646d146576732cfa",
"7aea463974fcbdeb62a5ace1cabb65212ec1681e94f0a26bb41472d5e4b96f53",
"c49839051c9134188239b88b39e9cce156e07acc820c98ee7e9334201085f44b",
"e5d4f29fa41483bc6cd18ba7da1b08d0e17... | 1 |
pubchem:743269 | Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C | fd5942a2d77e4e68f5c5f9b7e3e8261b7f25cb99433d31feace7d6890343b591 | [
"COc1cccc(/C(C)=N/N=C(\\C)c2cccc(OC)c2)c1",
"COc1ccccc1CC(=O)Nc1cccc2ccccc12",
"Cc1c(NN=C2C(=O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C",
"O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1",
"COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N",
"COc1ccccc1C(CNC(=O)C(CCSC)NC(=O)c1ccccc1Cl)N1CCCC1",
"CC1(C)CC(=O)C2C(=N... | [
"9625c59412b2307d505b162a5d986507a7bfc69552ff7636462f2af69baf3254",
"2a3294cdc7a2e46baffb7b9692d2b74aea1f37b8fc2b1b8953dc2d8e09d156a8",
"0e233619730cf62d2f06924bb52c915fc9a21631470adfffabdc7b1f0e74c309",
"6631d66bd9379b4eacf2a2b49c2f1318bb196c05e5dbaa6accf489bf8742d97b",
"544e75ac257c34535af9d26841eae7013c9... | 1 |
pubchem:743269 | O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)O2 | f12d28739e387da457344a9b5cfad2d4730d1f7967e3ee0dc7016668c6f3f230 | [
"COc1cccc(/C(C)=N/N=C(\\C)c2cccc(OC)c2)c1",
"COc1ccccc1CC(=O)Nc1cccc2ccccc12",
"Cc1c(NN=C2C(=O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C",
"O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc(F)cc1",
"COC(=O)c1sc2nc(C)cc(-c3ccccc3)c2c1N",
"COc1ccccc1C(CNC(=O)C(CCSC)NC(=O)c1ccccc1Cl)N1CCCC1",
"CC1(C)CC(=O)C2C(=N... | [
"9625c59412b2307d505b162a5d986507a7bfc69552ff7636462f2af69baf3254",
"2a3294cdc7a2e46baffb7b9692d2b74aea1f37b8fc2b1b8953dc2d8e09d156a8",
"0e233619730cf62d2f06924bb52c915fc9a21631470adfffabdc7b1f0e74c309",
"6631d66bd9379b4eacf2a2b49c2f1318bb196c05e5dbaa6accf489bf8742d97b",
"544e75ac257c34535af9d26841eae7013c9... | 1 |
pubchem:743269 | O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)O2 | f12d28739e387da457344a9b5cfad2d4730d1f7967e3ee0dc7016668c6f3f230 | [
"CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)C1CCCCC1",
"Cc1ccc(C(=O)NNC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1",
"O=C(N=C(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1cccc(Br)c1",
"Brc1ccc2nc(-c3ccco3)c(Cc3ccsc3)n2c1",
"COc1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc(Cl)c1OC",
"CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C... | [
"ae5c894a6413b58ad58a63a1865dcc7e789bb50b6ee0cbec8dfea95a3f3f80c1",
"24f976756e58b925ebdec86d40cc9d5e21126d821f38021cca8ab0a5a21e6584",
"8aa9a1596137a520623064bbc748228522d3f0a5cbc09a5d43fec6b1ae30495a",
"97aa2dcaaca62f865a2db217f462d1cbe390106b9738862ed2a0d811be222315",
"4a1b706a13fa384b5cea1cea56b2de3a9b6... | 1 |
pubchem:743269 | Clc1ccc2nc(-c3ccccc3)c(Cc3ccccc3)n2c1 | 500203df2d3592df28df4ddbf4f77d319866e588623693b6e1fff87e4047fba0 | [
"CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)C(=O)C1CCCCC1",
"Cc1ccc(C(=O)NNC(=O)c2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1",
"O=C(N=C(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCOCC1)c1cccc(Br)c1",
"Brc1ccc2nc(-c3ccco3)c(Cc3ccsc3)n2c1",
"COc1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc(Cl)c1OC",
"CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C... | [
"ae5c894a6413b58ad58a63a1865dcc7e789bb50b6ee0cbec8dfea95a3f3f80c1",
"24f976756e58b925ebdec86d40cc9d5e21126d821f38021cca8ab0a5a21e6584",
"8aa9a1596137a520623064bbc748228522d3f0a5cbc09a5d43fec6b1ae30495a",
"97aa2dcaaca62f865a2db217f462d1cbe390106b9738862ed2a0d811be222315",
"4a1b706a13fa384b5cea1cea56b2de3a9b6... | 1 |
pubchem:743269 | Clc1ccc2nc(-c3ccccc3)c(Cc3ccccc3)n2c1 | 500203df2d3592df28df4ddbf4f77d319866e588623693b6e1fff87e4047fba0 | [
"Cc1cc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1",
"Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1",
"O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O",
"Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1",
"CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12",
"COC(=O)c1ccccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(-n2nc3c(c2NC(=O... | [
"b4360beb02643b2e49fa3e773047a25a13834c25a7c8461bc1dfebd64b816920",
"4609ef9080a0c3e0b2ef989db5d2554ec92a62c4b72ace2fff50875d2758a38d",
"82a81ce306f4229a2ace9dcf506238d0bb416e6d7d86edad087283a5bb863db9",
"cc1e70f7d78331fd0da6f007dc181f3ab8abdcc98d6d1cc6576fc0e56b259640",
"83e2e501561a0322de5c6a6f3d9c5501c21... | 1 |
pubchem:743269 | COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC | 84567cb3a0cd7ec9ac7e9d4ce49b84d016179a40ffc2b870185811648f546a89 | [
"Cc1cc(C)n(CCNS(=O)(=O)c2ccc(C)c(C)c2)n1",
"Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1",
"O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O",
"Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1",
"CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12",
"COC(=O)c1ccccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1",
"Cc1ccc(-n2nc3c(c2NC(=O... | [
"b4360beb02643b2e49fa3e773047a25a13834c25a7c8461bc1dfebd64b816920",
"4609ef9080a0c3e0b2ef989db5d2554ec92a62c4b72ace2fff50875d2758a38d",
"82a81ce306f4229a2ace9dcf506238d0bb416e6d7d86edad087283a5bb863db9",
"cc1e70f7d78331fd0da6f007dc181f3ab8abdcc98d6d1cc6576fc0e56b259640",
"83e2e501561a0322de5c6a6f3d9c5501c21... | 1 |
pubchem:743269 | COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC | 84567cb3a0cd7ec9ac7e9d4ce49b84d016179a40ffc2b870185811648f546a89 | [
"Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1",
"COc1cc(C(C)=NNC(=O)CSc2nc3ccccc3[nH]2)ccc1O",
"c1cncc(Cc2cc3ccccc3[nH]2)c1",
"Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1",
"CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1",
"O... | [
"a35d78f53e7cd690cc1515d33e96a351a7e43f47174d2f137bba811a1bcbc39c",
"219a48d76d8dc59184da60a4cc681b1a4c5d7de392335c252e114a964f91c288",
"f369217f818cc66bfb4e4a12032b7a083ecd8d309a147ecb761b0842c1d6f233",
"6c6af69bcc5eaeffb8d66d37e173daf9ef7c6e96d2f12794274a66c7940af428",
"b124d388a4a6ed3e3a71966050adf3676af... | 1 |
pubchem:743269 | COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1 | 8e489744af08faa37a99be396e193f11f9224c9dab7d1bc4f760b8f5f1c2896a | [
"Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)N1CCCCC1",
"COc1cc(C(C)=NNC(=O)CSc2nc3ccccc3[nH]2)ccc1O",
"c1cncc(Cc2cc3ccccc3[nH]2)c1",
"Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1",
"CC(C)(C)NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1",
"COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(OC)cc2)cc1",
"O... | [
"a35d78f53e7cd690cc1515d33e96a351a7e43f47174d2f137bba811a1bcbc39c",
"219a48d76d8dc59184da60a4cc681b1a4c5d7de392335c252e114a964f91c288",
"f369217f818cc66bfb4e4a12032b7a083ecd8d309a147ecb761b0842c1d6f233",
"6c6af69bcc5eaeffb8d66d37e173daf9ef7c6e96d2f12794274a66c7940af428",
"b124d388a4a6ed3e3a71966050adf3676af... | 1 |
pubchem:743269 | COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1 | 8e489744af08faa37a99be396e193f11f9224c9dab7d1bc4f760b8f5f1c2896a | [
"COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1",
"Fc1ccc(-c2ccc3nccn3c2)cc1Cl",
"CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O",
"CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21",
"O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3",
"Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1",
"O=C(Oc1ccc(Br)cc1)c1cccnc1"
] | [
"fe65e0712d9044a362c837806ad716673a219b81bb8aac2ffb39b7074db194ba",
"3c569fc26cb0e8f1994ea7d6ec13eec47ebbc136504b8afb05611dcb24a44eb8",
"1baf0b2bb43242e933adb7738b5b01e111d83cf4ad48e48fd51ef1b4c82da096",
"990b5f745651ebb72b7227086c0b12e7286c9ad58079d180b90c33f60084b805",
"7739d3b8498254a2fa33153d3cb03ebf438... | 1 |
pubchem:743269 | O=C(/C=C/c1ccc(Cl)c(Cl)c1)N=C1NCCS1 | c97989fd95163c7d69761aff659cfa5c5bd66239b3e19280a20b35ac352cd4d4 | [
"COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1",
"Fc1ccc(-c2ccc3nccn3c2)cc1Cl",
"CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O",
"CCCn1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2ccccc21",
"O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3",
"Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1",
"O=C(Oc1ccc(Br)cc1)c1cccnc1"
] | [
"fe65e0712d9044a362c837806ad716673a219b81bb8aac2ffb39b7074db194ba",
"3c569fc26cb0e8f1994ea7d6ec13eec47ebbc136504b8afb05611dcb24a44eb8",
"1baf0b2bb43242e933adb7738b5b01e111d83cf4ad48e48fd51ef1b4c82da096",
"990b5f745651ebb72b7227086c0b12e7286c9ad58079d180b90c33f60084b805",
"7739d3b8498254a2fa33153d3cb03ebf438... | 1 |
pubchem:743269 | O=C(/C=C/c1ccc(Cl)c(Cl)c1)N=C1NCCS1 | c97989fd95163c7d69761aff659cfa5c5bd66239b3e19280a20b35ac352cd4d4 | [
"CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O",
"COc1ncnc(-c2ccccc2)c1-c1ccccc1",
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1",
"O=C(NC1CCCCC1)C(c1cc2ccccc2o1)N1CCOCC1",
"CCS(=O)(=O)C(C(=Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC",
"CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1",
"CC(=O)Nc1cccc(C... | [
"754bdff182d22fd1287733514d1e7d537c4fd2bc82f7b9a12ddfb916481b3610",
"7f3fb4c924623c85506c8ae36ea44be2081e465259f84de2cd1a0af789cc5ed5",
"6f5747b2e18a78617fbfbe602b620b824561ec210289006591a164633f1ce689",
"76ef9a12bf147daade255539bb6d63aba1c4fe173f3f0725e3467de7bd994dc5",
"133750c14e9cd6152bbbb922312ff236745... | 1 |
pubchem:743269 | CC(CC(=O)c1ccc(F)cc1)=Nc1ccc(N2CCOCC2)cc1 | 72d07632e75ae429d99737c06eac4be0571773a567e6b63bab819a458328519a | [
"CSCCC(NC(=O)c1c(C)oc2c1CCCC2)C(=O)O",
"COc1ncnc(-c2ccccc2)c1-c1ccccc1",
"O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1",
"O=C(NC1CCCCC1)C(c1cc2ccccc2o1)N1CCOCC1",
"CCS(=O)(=O)C(C(=Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CC",
"CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1",
"CC(=O)Nc1cccc(C... | [
"754bdff182d22fd1287733514d1e7d537c4fd2bc82f7b9a12ddfb916481b3610",
"7f3fb4c924623c85506c8ae36ea44be2081e465259f84de2cd1a0af789cc5ed5",
"6f5747b2e18a78617fbfbe602b620b824561ec210289006591a164633f1ce689",
"76ef9a12bf147daade255539bb6d63aba1c4fe173f3f0725e3467de7bd994dc5",
"133750c14e9cd6152bbbb922312ff236745... | 1 |
pubchem:743269 | CC(CC(=O)c1ccc(F)cc1)=Nc1ccc(N2CCOCC2)cc1 | 72d07632e75ae429d99737c06eac4be0571773a567e6b63bab819a458328519a | [
"COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O",
"C#CCn1c(O)c(NNC(=O)C=NC(=O)c2cccnc2)c2ccccc21",
"Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1",
"CC1CCCCC1NC(=O)COC(=O)c1ccccn1",
"CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1",
"COc1ccc2nc3ccccc3[n+]([O-])c2c1",
"COc1ccc(NC(=O)CN2CCCCC... | [
"b8f88306489eb59153e81292bd55f96e5c0ca98009a8a863c6749458ca5b9ad4",
"ca67353d4e419405448276785536b6fb0161e21ed72e3e3c2ff96ae5354e6b1f",
"68c49299893a985f59b7b4bb5cb0a54c2cfc7245e8aeb6c251a63d7176d9e663",
"a97b4b747ee977a252f9ba75b7c55d9c0884ba1494c1a6a6231c320cb21cfe30",
"48c8558bb0fa2b821490552580901aed652... | 1 |
pubchem:743269 | CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1 | 02f5e77cdb6c818fde233d06b155bc31cdf8c5804e7f81e762622fe7f22a6b1a | [
"COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O",
"C#CCn1c(O)c(NNC(=O)C=NC(=O)c2cccnc2)c2ccccc21",
"Cc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1",
"CC1CCCCC1NC(=O)COC(=O)c1ccccn1",
"CSCCC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccccc2[nH]1",
"COc1ccc2nc3ccccc3[n+]([O-])c2c1",
"COc1ccc(NC(=O)CN2CCCCC... | [
"b8f88306489eb59153e81292bd55f96e5c0ca98009a8a863c6749458ca5b9ad4",
"ca67353d4e419405448276785536b6fb0161e21ed72e3e3c2ff96ae5354e6b1f",
"68c49299893a985f59b7b4bb5cb0a54c2cfc7245e8aeb6c251a63d7176d9e663",
"a97b4b747ee977a252f9ba75b7c55d9c0884ba1494c1a6a6231c320cb21cfe30",
"48c8558bb0fa2b821490552580901aed652... | 1 |
pubchem:743269 | CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1 | 02f5e77cdb6c818fde233d06b155bc31cdf8c5804e7f81e762622fe7f22a6b1a | [
"COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC",
"O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1",
"C=CCn1c(CNC(=O)CCC)nc2ccccc21",
"CC(C)C(C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1",
"COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1",
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C",
"O=C(c1cc(-c2ccc(Br)cc2)on1)N... | [
"00eafa4adb19811bc1f6d130203df1f65fcb632c667cef3e6ab9abf5c4df7dbc",
"b36096670dc0d177e431cfa94eacd087b3988cd07dd0ac3fd7d2528b67197502",
"a3c6d29112228e4cae801bc43b59c6e6d580cda9f298824c7f77b0a4760c2e51",
"2f39dea03c174e744765383a66dadf9049997fc577275f3e67164b978f21be75",
"5fee9220c2d772b95a6f0e0dacb548a7663... | 1 |
pubchem:743269 | CCOC(=O)C(=O)Cc1cccnn1 | c4b7589d563e47c06204bc9c2bac6a935e82930c989a4a246c837dc0220bf23d | [
"COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC",
"O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1",
"C=CCn1c(CNC(=O)CCC)nc2ccccc21",
"CC(C)C(C(=O)NC1CCCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1",
"COc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1ccco1",
"CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2Br)c1C",
"O=C(c1cc(-c2ccc(Br)cc2)on1)N... | [
"00eafa4adb19811bc1f6d130203df1f65fcb632c667cef3e6ab9abf5c4df7dbc",
"b36096670dc0d177e431cfa94eacd087b3988cd07dd0ac3fd7d2528b67197502",
"a3c6d29112228e4cae801bc43b59c6e6d580cda9f298824c7f77b0a4760c2e51",
"2f39dea03c174e744765383a66dadf9049997fc577275f3e67164b978f21be75",
"5fee9220c2d772b95a6f0e0dacb548a7663... | 1 |
pubchem:743269 | CCOC(=O)C(=O)Cc1cccnn1 | c4b7589d563e47c06204bc9c2bac6a935e82930c989a4a246c837dc0220bf23d | [
"CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1",
"Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc4c(c3)CCCC4)sc2c1",
"N=C(Cc1cccs1)NOC(=O)COc1ccccc1",
"Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1",
"CC1CCCCN1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1",
"O=C(O)CCCn1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cn1"... | [
"f361be39d9d562acd8fe5a287addf914d816fbd000d10064fa3fed34dea8fa15",
"c476a018efbf1a46aa95d49d9d7a383c7391ecea12323c2c4e0360b428b63513",
"b234d32034d4b81e9dd4be80cbe1f4c8e228ecd5a61988ce1212b542d34c7815",
"b9deeb6725b13875031ecb468169532c41356fc93b2f4cfccddd00536d16d16a",
"ff0d177bd305d96ef99b06a88ae67c34cc8... | 1 |
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