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:743279 | C/C(=N\NC(=O)c1ccccc1OCCOc1ccccc1)c1ccccc1F | 6bf4c35b8e508e259d78832c8095678cd517a84b05ba4a197a7fe8436831b8a7 | [
"CCc1ccc(NC(=O)COC(=O)CN2C(=O)COc3ccccc32)cc1",
"CC1(C)CC(=O)C(C(=N)NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1",
"Cc1ccc2c(c1C)OC(=O)CC2c1ccccc1",
"CN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1",
"CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1",
"Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)o1",
"CC(C(=O)... | [
"835034cd6a8dd8c1d61d249594cf6c3c3fa551504b33a44b65de03e69afd32d3",
"38da0c2bd48693540509cd558c9db890831638e56d2184ab58f69ab9c28ec8bf",
"2559ffaaa5d38816944c8d4ac5528152b146341b7c6223ab11751f8f45657f35",
"d421eb182b1e73ed833d86e23ea7b87185ab7e49eb7ad1d20c0d56d3cbd66d73",
"4110d061574562093fb50343a968db3e690... | 1 |
pubchem:743279 | C/C(=N\NC(=O)c1ccccc1OCCOc1ccccc1)c1ccccc1F | 6bf4c35b8e508e259d78832c8095678cd517a84b05ba4a197a7fe8436831b8a7 | [
"COc1cc(C=NNC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O",
"COc1cccc(CNC(=O)Cc2csc(Nc3[nH]c(=S)nc4ccccc34)n2)c1",
"CNC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1",
"Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1",
"CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O",
"COc1ccc(NC... | [
"4cdee1e40b7b67024bffee1c8b33200f32966f3118e7d7d516b905da7522c485",
"c082256561c214a0ea6ca354eea419e30b5bea60befd65a1ed3e459572b75c00",
"650cd215aab75e63947d8b922762af4f862bf4c353ce7a7939ec772807ac7de4",
"055c83018d2e69aaea43f461dc625b3c547da47295c0df8a7883fb51d8a653a7",
"8824cb690fc3452915fbbf92bbe3c82f71e... | 1 |
pubchem:743279 | Cc1ccc(C)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1 | c9a11616b3d123dd643f3b1b38730a71d8ebf58af3f2d7eef9177a461ae5a5cd | [
"COc1cc(C=NNC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O",
"COc1cccc(CNC(=O)Cc2csc(Nc3[nH]c(=S)nc4ccccc34)n2)c1",
"CNC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccco1",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1",
"Cc1noc(C(F)(F)F)c1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1",
"CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O",
"COc1ccc(NC... | [
"4cdee1e40b7b67024bffee1c8b33200f32966f3118e7d7d516b905da7522c485",
"c082256561c214a0ea6ca354eea419e30b5bea60befd65a1ed3e459572b75c00",
"650cd215aab75e63947d8b922762af4f862bf4c353ce7a7939ec772807ac7de4",
"055c83018d2e69aaea43f461dc625b3c547da47295c0df8a7883fb51d8a653a7",
"8824cb690fc3452915fbbf92bbe3c82f71e... | 1 |
pubchem:743279 | Cc1ccc(C)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1 | c9a11616b3d123dd643f3b1b38730a71d8ebf58af3f2d7eef9177a461ae5a5cd | [
"CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1",
"CCOC(=O)C1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C",
"Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F",
"CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl",
"Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1",
"O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1",
"O=C(Nc1cc(C(=O)N2CCOC... | [
"0a5c6eaddfc0710de1fe3e6afce9fef919c1dbe7fe6781c3a946483b50051f33",
"c4b6e20fc6721809ccd0f4876d259b5b83fb8a715546d8be31a3246258ed69e0",
"10e14d58a97436af9b7a1cc223147dbde014a85f474c016842d64fa79fbe6650",
"ec1dd10295106cff25488a8b34470d5fba88ed4d6ff6a6a749fa7e573acabe8d",
"084da4a5308c87c80059f9033141256bf1e... | 1 |
pubchem:743279 | O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 | 5dd7261c38c739cddac7101b02f9ddea46d0838dcd42443f5ee821bfdd7dd2b5 | [
"CCOC(=O)c1ccc(NC(C)=O)c([N+](=O)[O-])c1",
"CCOC(=O)C1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C",
"Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F",
"CN(C)CCCOC(=O)c1ccc(Cl)cc1Cl",
"Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1",
"O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1",
"O=C(Nc1cc(C(=O)N2CCOC... | [
"0a5c6eaddfc0710de1fe3e6afce9fef919c1dbe7fe6781c3a946483b50051f33",
"c4b6e20fc6721809ccd0f4876d259b5b83fb8a715546d8be31a3246258ed69e0",
"10e14d58a97436af9b7a1cc223147dbde014a85f474c016842d64fa79fbe6650",
"ec1dd10295106cff25488a8b34470d5fba88ed4d6ff6a6a749fa7e573acabe8d",
"084da4a5308c87c80059f9033141256bf1e... | 1 |
pubchem:743279 | O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 | 5dd7261c38c739cddac7101b02f9ddea46d0838dcd42443f5ee821bfdd7dd2b5 | [
"O=C(NCc1ccco1)C1CSC2c3ccccc3C(=O)N12",
"O=C(CO/N=C/c1ccccc1Cl)N1CCCc2ccccc21",
"COc1ccc(CCC(=O)N=CC(=O)N/N=C(/C)c2ccco2)cc1",
"CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1",
"Clc1cnc(Nc2cccnc2)c(Cl)c1",
"COc1ccc(CC(=NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1",
"COc1ccccc1Cc1c(-c2ccc(OC)c(OC)c2)nc2cc(C)c(Br)c... | [
"bb80352d64649d537c85f9aa2bfc28dcda5c741cee703880cae9341614571dfa",
"603d3d9465152182536e3de8dc143fa02e981bda6187f314e611da8136ba616f",
"79b79c8b24abf1796900a85e124540fcc28404777b2e468a79009d85c63e1c67",
"58fe92646b8063ab9afa2d35867fa20b475d3b011c3141572ff38ef1b327c361",
"dcf178575687ac3078dc47ce9c2bb40449d... | 1 |
pubchem:743279 | Cc1ccccc1Nc1nc(N)nc(CCl)n1 | e30e3f0bd4e42b2aa9682a03797bc6692b8167b8c6ebbc91d3850a5f83cb10e3 | [
"O=C(NCc1ccco1)C1CSC2c3ccccc3C(=O)N12",
"O=C(CO/N=C/c1ccccc1Cl)N1CCCc2ccccc21",
"COc1ccc(CCC(=O)N=CC(=O)N/N=C(/C)c2ccco2)cc1",
"CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1",
"Clc1cnc(Nc2cccnc2)c(Cl)c1",
"COc1ccc(CC(=NC(=O)c2ccco2)C(=O)N2CCOCC2)cc1",
"COc1ccccc1Cc1c(-c2ccc(OC)c(OC)c2)nc2cc(C)c(Br)c... | [
"bb80352d64649d537c85f9aa2bfc28dcda5c741cee703880cae9341614571dfa",
"603d3d9465152182536e3de8dc143fa02e981bda6187f314e611da8136ba616f",
"79b79c8b24abf1796900a85e124540fcc28404777b2e468a79009d85c63e1c67",
"58fe92646b8063ab9afa2d35867fa20b475d3b011c3141572ff38ef1b327c361",
"dcf178575687ac3078dc47ce9c2bb40449d... | 1 |
pubchem:743279 | Cc1ccccc1Nc1nc(N)nc(CCl)n1 | e30e3f0bd4e42b2aa9682a03797bc6692b8167b8c6ebbc91d3850a5f83cb10e3 | [
"COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1",
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O",
"CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
"CC1=CCc2c(c(O)n(-c3ccc(S(N)(=O)=O)cc3)c2O)C1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F",
"CCOC(=O)... | [
"d9082b1671ed5c69e58159a549bb46bf30336242acd0cbc27ce5f4c24a21ee38",
"2f08291678bdd4bb5072a07124156572e98d81643bf4205aac4768ac4a87c230",
"fe82a47008b03d17f4258211d2e18de69fc3bc7d91a088e99e1ddebe0814e217",
"13c05173a16af2c30b4e7a84d853ecd807626947376c2e1c6c1421a761fff7d0",
"fde87f5f6d5638156a8b97a2da953ee7ba6... | 1 |
pubchem:743279 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1 | f2d31d05ec14f1fd7cef97743b746b70d3e077ca6dc5c0db6a0327cfdb7f7ca9 | [
"COc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(O)c4)n2)Cc2c(CO)cnc(C)c2O3)cc1",
"COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O",
"CCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O",
"CC1=CCc2c(c(O)n(-c3ccc(S(N)(=O)=O)cc3)c2O)C1",
"CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cn2)C1c1ccccc1F",
"CCOC(=O)... | [
"d9082b1671ed5c69e58159a549bb46bf30336242acd0cbc27ce5f4c24a21ee38",
"2f08291678bdd4bb5072a07124156572e98d81643bf4205aac4768ac4a87c230",
"fe82a47008b03d17f4258211d2e18de69fc3bc7d91a088e99e1ddebe0814e217",
"13c05173a16af2c30b4e7a84d853ecd807626947376c2e1c6c1421a761fff7d0",
"fde87f5f6d5638156a8b97a2da953ee7ba6... | 1 |
pubchem:743279 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1 | f2d31d05ec14f1fd7cef97743b746b70d3e077ca6dc5c0db6a0327cfdb7f7ca9 | [
"CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC",
"COc1cccc(=O)c2c(C)n(C)c(C)c12",
"COc1ccccc1CNCc1ccc(C)cc1",
"Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1",
"CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1",
"O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2"
] | [
"587078e4c35db81136acf550a0a1a797857d4e26d2c12a5790791cad720c8fca",
"667abc52835077c5450fe2e5b50e42c51cd897d514bd732d353943935203c4c2",
"0a31750e1f4d66cfa5db4ad205b6e7b374edab65d5a15b3dc3a159a29c7e7acc",
"aba984a1987609b18339282f56fb726e3f971768cc0ec4f29da91560a3e6821b",
"e95241b53a347a670a9aedeeafec75b9afc... | 1 |
pubchem:743279 | COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1 | 2b78daf8b8e8b837b09e746d6c47346d2e414145cf848bf37a360deb1dc0080a | [
"CSc1nc2ccccc2n1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"CCOC(=O)C(CCCOc1ccccc1C)C(=O)OCC",
"COc1cccc(=O)c2c(C)n(C)c(C)c12",
"COc1ccccc1CNCc1ccc(C)cc1",
"Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NCCC2=CCCCC2)CC1",
"CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1",
"O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2"
] | [
"587078e4c35db81136acf550a0a1a797857d4e26d2c12a5790791cad720c8fca",
"667abc52835077c5450fe2e5b50e42c51cd897d514bd732d353943935203c4c2",
"0a31750e1f4d66cfa5db4ad205b6e7b374edab65d5a15b3dc3a159a29c7e7acc",
"aba984a1987609b18339282f56fb726e3f971768cc0ec4f29da91560a3e6821b",
"e95241b53a347a670a9aedeeafec75b9afc... | 1 |
pubchem:743279 | COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1 | 2b78daf8b8e8b837b09e746d6c47346d2e414145cf848bf37a360deb1dc0080a | [
"Cc1cc(SCC(=O)NN=Cc2ccc(O)c(O)c2)c(C)cc1Br",
"COC(=O)C1C(=N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1",
"CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CC)CCN(C)C",
"CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21",
"CCOC(=O)C1C(C)=NC(=O)C(C(N)=O)C12CCCC2",
"CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21",
"O=C(Nc1cc... | [
"307a95c1408f443ade5484344b095f2e1d1047ed4efdc41160b98a097816660e",
"a78b8c79d1927ec79ed04cc99b4bdd2b2bb6fd71f6443ac930b5afaa1cd7348d",
"6132762e32839fe75ec1f170defd34f4555ccfc513935fc6ab99cdbf98299cca",
"309dbef965b1c1da68967d1d422e7f6c1b593e76dc63eeec19dbea30d39077d8",
"f9752adb96a378d9ada6d9a918f20b0fded... | 1 |
pubchem:743279 | COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC | 79b61fba6919179763860a3d8a8cd1abfd0ac4989dc303393186f9721b7f26ef | [
"Cc1cc(SCC(=O)NN=Cc2ccc(O)c(O)c2)c(C)cc1Br",
"COC(=O)C1C(=N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1",
"CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CC)CCN(C)C",
"CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2c(Cl)ccc(Cl)c21",
"CCOC(=O)C1C(C)=NC(=O)C(C(N)=O)C12CCCC2",
"CCOC(=O)Cn1c(=NC(=O)C2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21",
"O=C(Nc1cc... | [
"307a95c1408f443ade5484344b095f2e1d1047ed4efdc41160b98a097816660e",
"a78b8c79d1927ec79ed04cc99b4bdd2b2bb6fd71f6443ac930b5afaa1cd7348d",
"6132762e32839fe75ec1f170defd34f4555ccfc513935fc6ab99cdbf98299cca",
"309dbef965b1c1da68967d1d422e7f6c1b593e76dc63eeec19dbea30d39077d8",
"f9752adb96a378d9ada6d9a918f20b0fded... | 1 |
pubchem:743279 | COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC | 79b61fba6919179763860a3d8a8cd1abfd0ac4989dc303393186f9721b7f26ef | [
"CCOC(=O)c1c[nH]c2ncnn2c1=O",
"CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1",
"CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1",
"Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21",
"Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O",
"O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1",
"C(=C/c1ccccc1)... | [
"e7ffff08c28ee9ce87d3bb5ab8be9e1541db42f40380de82f83c5d8d396af622",
"90f4c532d16c306d3a42354b2ee60db29d8ce4b698d4d122f7b845104e1e6089",
"9415cec2aa0390ec34db92ec2a7f04bde1f138b48f8fa2f7fe2cc6540b45f2a7",
"7b72c9a08f9468161aef511bf57f13623f990bf336922a34dd6ba1d583664a31",
"7688f3aa6bb01a231210b061a2e1d040c2d... | 1 |
pubchem:743279 | CCOc1ccc2[nH]c(SCC3CC3(Cl)Cl)nc2c1 | 9f8359f73f41fe9bbc5b5c0a4e6233068f4eeacd95af051a185a98480f55f195 | [
"CCOC(=O)c1c[nH]c2ncnn2c1=O",
"CCc1ccc(NC(=O)CSCCN2C(=O)c3ccccc3C2=O)cc1",
"CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1",
"Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21",
"Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(N)=O",
"O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1",
"C(=C/c1ccccc1)... | [
"e7ffff08c28ee9ce87d3bb5ab8be9e1541db42f40380de82f83c5d8d396af622",
"90f4c532d16c306d3a42354b2ee60db29d8ce4b698d4d122f7b845104e1e6089",
"9415cec2aa0390ec34db92ec2a7f04bde1f138b48f8fa2f7fe2cc6540b45f2a7",
"7b72c9a08f9468161aef511bf57f13623f990bf336922a34dd6ba1d583664a31",
"7688f3aa6bb01a231210b061a2e1d040c2d... | 1 |
pubchem:743279 | CCOc1ccc2[nH]c(SCC3CC3(Cl)Cl)nc2c1 | 9f8359f73f41fe9bbc5b5c0a4e6233068f4eeacd95af051a185a98480f55f195 | [
"COC(=O)Cc1cc(=O)[nH]c(=NC(=N)Nc2cccc(C)c2)[nH]1",
"CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2",
"O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1",
"COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC",
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n... | [
"b7899a24b1c04dd19f546084caf75b7a5a571944ac72d93a5391bb28b66400c1",
"891bc23fd548b4977f650941b278cd48012da9f78bf009bcf8a253025dc37d33",
"6fa0cb4bffdfab7860044608f7c03959528d9c65bdddc6ab7831f848f92cee9c",
"51625300deb09269e6a8d9c1546717dfd988673f79a4749594ef27baae3ca526",
"c2e0f63f758235cbe0ad808a5ae864ecea5... | 1 |
pubchem:743279 | COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1 | 00a0b281ee0eb80925765a47921c66c5e08568382bc886510c56c6700abc5f51 | [
"COC(=O)Cc1cc(=O)[nH]c(=NC(=N)Nc2cccc(C)c2)[nH]1",
"CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2",
"O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)oc2c1",
"COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC",
"COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cc1n... | [
"b7899a24b1c04dd19f546084caf75b7a5a571944ac72d93a5391bb28b66400c1",
"891bc23fd548b4977f650941b278cd48012da9f78bf009bcf8a253025dc37d33",
"6fa0cb4bffdfab7860044608f7c03959528d9c65bdddc6ab7831f848f92cee9c",
"51625300deb09269e6a8d9c1546717dfd988673f79a4749594ef27baae3ca526",
"c2e0f63f758235cbe0ad808a5ae864ecea5... | 1 |
pubchem:743279 | COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1 | 00a0b281ee0eb80925765a47921c66c5e08568382bc886510c56c6700abc5f51 | [
"Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1",
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C",
"CCOC(=O)N1CCC(=NNC(N)=O)CC1",
"C=c1c(=Cc2[nH]c(=O)[nH]c2O)cc(C)n1C",
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2",
"O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1",
"COC(=O)c1cc(O)n(-c2ccc(S... | [
"e39236620731daa5a3011f639a40430aebd4b565745f726b6116e72939569c25",
"de2567431829c89fc5a2e1463974bf2ee1d23d127801268c2c50afc6c3d6af84",
"05bcd1ac5da8f129dcdae86f12da577560c1ee44ca8c57cffdeebb1d9eb50329",
"f4a0d56f9f3f77165819fe95c15d9354f0e005bcc5f2218c66dbf78a5be81873",
"97f0bc4a7c8d730646ef7da3dd124a3ad86... | 1 |
pubchem:743279 | CC1(C)C=C(c2ccc(I)cc2)CC(=O)C1 | 6c7e8ba0b15e947b048f56f26274fda7410093c89297c00e9e78922511570fd3 | [
"Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1",
"CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3)cc2CC1C",
"CCOC(=O)N1CCC(=NNC(N)=O)CC1",
"C=c1c(=Cc2[nH]c(=O)[nH]c2O)cc(C)n1C",
"O=C(c1ccc([N+](=O)[O-])cc1)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2",
"O=C(Cn1nnc2ccccc21)c1ccc([N+](=O)[O-])cc1",
"COC(=O)c1cc(O)n(-c2ccc(S... | [
"e39236620731daa5a3011f639a40430aebd4b565745f726b6116e72939569c25",
"de2567431829c89fc5a2e1463974bf2ee1d23d127801268c2c50afc6c3d6af84",
"05bcd1ac5da8f129dcdae86f12da577560c1ee44ca8c57cffdeebb1d9eb50329",
"f4a0d56f9f3f77165819fe95c15d9354f0e005bcc5f2218c66dbf78a5be81873",
"97f0bc4a7c8d730646ef7da3dd124a3ad86... | 1 |
pubchem:743279 | CC1(C)C=C(c2ccc(I)cc2)CC(=O)C1 | 6c7e8ba0b15e947b048f56f26274fda7410093c89297c00e9e78922511570fd3 | [
"CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1",
"c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1",
"O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123",
"N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C",
"COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1",
"COc1cccc(CNC(=O)COC(=O)/C(C#N)=C/c2ccc(N(C... | [
"46d1d5c31ea01a7440ec5d81602e558ad621e503a46e8c2607214b19413e1e89",
"4c9b0d0e7bc8fb10fbd535a712ab420a6cdc036b86e5ab4b2f61fea1bc3d00e9",
"af7d30946a25fce9c2f05b2e6dc4914dac687abfc1f9d8780a61230731c16cec",
"884ab71267f439ebc154370f5d5b034baafc1867c568e8d847f382ac9901c44a",
"ddc684a2c78ec6e32d1416817a35350dc9b... | 1 |
pubchem:743279 | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1 | d445842f9e144ecd76b8a081f0332f738b26f8b21cf3f4dfced66d66acb2ab70 | [
"CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1",
"c1ccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)cc1",
"O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4nsnc4c3)N3CCC[C@@]123",
"N#Cc1ccccc1OCc1nnc(-c2ccccc2Br)o1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C",
"COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1",
"COc1cccc(CNC(=O)COC(=O)/C(C#N)=C/c2ccc(N(C... | [
"46d1d5c31ea01a7440ec5d81602e558ad621e503a46e8c2607214b19413e1e89",
"4c9b0d0e7bc8fb10fbd535a712ab420a6cdc036b86e5ab4b2f61fea1bc3d00e9",
"af7d30946a25fce9c2f05b2e6dc4914dac687abfc1f9d8780a61230731c16cec",
"884ab71267f439ebc154370f5d5b034baafc1867c568e8d847f382ac9901c44a",
"ddc684a2c78ec6e32d1416817a35350dc9b... | 1 |
pubchem:743279 | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1 | d445842f9e144ecd76b8a081f0332f738b26f8b21cf3f4dfced66d66acb2ab70 | [
"Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO",
"O=c1[nH]c2ccccc2c2nc3ccccn3c12",
"CC(=O)N1C(=O)/C(=N\\N(C)c2ccccc2)c2ccccc21",
"CCC(=Nc1ccc2c(c1)CCC2)c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1",
"CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CCC(C)C2",
"CCOC... | [
"c77e7177e55c7967d1cff217a5b1ba0e7f947b89f96a6ec457765d1ccb982806",
"10324d87dcfe6b7de279443cf481ff303196c95e72b552bb816d91962229c75c",
"f034620236ba18ba29dd9984cd7af9027501af04889023a3f007098ce4aa57d0",
"938b13e2bfffd6f0b07e3fd4724e43fe2994020969036abe5e57781d6a21b963",
"222321bc61d57306edc0b56ea61f942fbe9... | 1 |
pubchem:743279 | CCOc1ccc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2c1 | 6268e47f1c53f4230d6d89d5dbb015bf093e3d91bb4fb6b0241de87cc6229e2d | [
"Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO",
"O=c1[nH]c2ccccc2c2nc3ccccn3c12",
"CC(=O)N1C(=O)/C(=N\\N(C)c2ccccc2)c2ccccc21",
"CCC(=Nc1ccc2c(c1)CCC2)c1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OCC)cc1",
"CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CCC(C)C2",
"CCOC... | [
"c77e7177e55c7967d1cff217a5b1ba0e7f947b89f96a6ec457765d1ccb982806",
"10324d87dcfe6b7de279443cf481ff303196c95e72b552bb816d91962229c75c",
"f034620236ba18ba29dd9984cd7af9027501af04889023a3f007098ce4aa57d0",
"938b13e2bfffd6f0b07e3fd4724e43fe2994020969036abe5e57781d6a21b963",
"222321bc61d57306edc0b56ea61f942fbe9... | 1 |
pubchem:743279 | CCOc1ccc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2c1 | 6268e47f1c53f4230d6d89d5dbb015bf093e3d91bb4fb6b0241de87cc6229e2d | [
"Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1",
"CC(C)=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1",
"CCOC(=O)C1=C(C)N2C(=C(C#N)C1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C",
"CC(C)CN=C1CC(C)(C)CC(=O)C1C(=S)Nc1ccccc1",
"CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1",
"CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C... | [
"ef51b65dc9775c6b236775a21d7232ed7bcddeb07c5372939d4920d35ede6f8f",
"7872b589c699fed003f4ea8fd7b1177a8a728912b17240dff2b8fec78bbf2751",
"d901e082264ac6e26a221938d8633223fef96eddd76a5a9e7be13e17d5f9790e",
"1c18151e182277c168469d6ff5605505f8b71cefb4f9342f987f335d1d4786bc",
"3dcee195a406b7a420a4528681eb2850d38... | 1 |
pubchem:743279 | O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1 | a78e6a9932861970a620fb03e42a96c748197ec293e37a115601a3cb594cbd90 | [
"Cc1ccccc1-n1nnnc1SCc1csc(-c2ccccc2)n1",
"CC(C)=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1",
"CCOC(=O)C1=C(C)N2C(=C(C#N)C1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C",
"CC(C)CN=C1CC(C)(C)CC(=O)C1C(=S)Nc1ccccc1",
"CCCCOc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1",
"CCN(CC)C(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C... | [
"ef51b65dc9775c6b236775a21d7232ed7bcddeb07c5372939d4920d35ede6f8f",
"7872b589c699fed003f4ea8fd7b1177a8a728912b17240dff2b8fec78bbf2751",
"d901e082264ac6e26a221938d8633223fef96eddd76a5a9e7be13e17d5f9790e",
"1c18151e182277c168469d6ff5605505f8b71cefb4f9342f987f335d1d4786bc",
"3dcee195a406b7a420a4528681eb2850d38... | 1 |
pubchem:743279 | O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1 | a78e6a9932861970a620fb03e42a96c748197ec293e37a115601a3cb594cbd90 | [
"CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N",
"CC(C)(C)n1nnnc1C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1",
"OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1",
"S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2",
"O=C(COC(=O)c1ccccc1O)Nc1cccc2ccccc12",
"Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1",
"CC1(C)CC(=O)C(C=... | [
"91804bb5444078ed122ade900718943f5aa3af2a1e69edaa43f5d80ebbf423c7",
"8a0b8ec474a070132100adcccc1665124614a4289f34810c3f3a0f42e781377c",
"4f304ec3298b83d0bfd90ebbf30ab108d700d6670b5469e38e8620450aa2b269",
"d57da73179d901be22b9c907cae7ae479a7c65266b194248476016ead620e9a1",
"f701d1da0d5116fbd35df9934b01a0ae7fd... | 1 |
pubchem:743280 | CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | ab2d7d17e396dc9425ca3b445db121b400995c5e6f8b8f29f00c8d7429bfc54a | [
"CCC(=O)NC(c1ccco1)c1cc(Br)c2cccnc2c1O",
"COc1ccc(Br)cc1CSC(=N)N",
"COc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC",
"CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12",
"CC1(NC(=S)NCCO)CCS(=O)(=O)C1",
"CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1",
"CN=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1"
] | [
"12435be0cbfca6c5061a70ae4f072f73c382e837867fc69b600996d327e9a214",
"b2db6379f34aae8a9accd91fc61545b1eb8ee0c7647a5bb1d636b7348ece314d",
"1ad875a94d84f1866f3def3d7a4d675944706c7b1fabff119329a37e04422cc6",
"14eba4c9e327562e34c3188074d546eaa6e7ee5795a56f2e735a1edaed380361",
"42b9b4f875fceeb2782b3b0ab7e6ce53208... | 1 |
pubchem:743280 | CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S | ab2d7d17e396dc9425ca3b445db121b400995c5e6f8b8f29f00c8d7429bfc54a | [
"O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2",
"O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)N1",
"Cc1ccc(C(C)NC(=S)NC2CCCCC2)cc1C",
"N#CCC[C@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1",
"O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCOCC1",
"CC1(C)Cc2nc3sc(C(=O)NCCCO)c... | [
"b74049b53f95a7faedd43625fc592b1400e9f08858280a05d0baad7f3aeed073",
"38a9026699ee20cf977c67f3fd854b9b72e62bee5209580a35fa986dba58e0d8",
"5f9d367cbaf9c289a7e9d813cb29f27c91642188eac77c9b39cf31d94af78282",
"9d8c0ec78b9f19a9d4f28738fa1171b21fc28725a4826ff5916899d3fe03ed45",
"a3b74981dbd74554bf1c37518b1ab7020ed... | 1 |
pubchem:743280 | O=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12 | 354791d123b1e92371c7bf27aef3a8280ed6f16bd1a8da20b637c8009e05d6ff | [
"O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2",
"O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)N1",
"Cc1ccc(C(C)NC(=S)NC2CCCCC2)cc1C",
"N#CCC[C@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1",
"O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCOCC1",
"CC1(C)Cc2nc3sc(C(=O)NCCCO)c... | [
"b74049b53f95a7faedd43625fc592b1400e9f08858280a05d0baad7f3aeed073",
"38a9026699ee20cf977c67f3fd854b9b72e62bee5209580a35fa986dba58e0d8",
"5f9d367cbaf9c289a7e9d813cb29f27c91642188eac77c9b39cf31d94af78282",
"9d8c0ec78b9f19a9d4f28738fa1171b21fc28725a4826ff5916899d3fe03ed45",
"a3b74981dbd74554bf1c37518b1ab7020ed... | 1 |
pubchem:743280 | O=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12 | 354791d123b1e92371c7bf27aef3a8280ed6f16bd1a8da20b637c8009e05d6ff | [
"S=c1[nH]nc(Cc2ccc(Cl)cc2)o1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"CCCCNCc1nc(=O)c2ccccc2[nH]1",
"O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1",
"N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1",
"COC(=O)c1cnn(-c2ccc(Cl)cc2)c1C=NNC(N)=S",
"O=C1NC(=S)N=C1Cc1ccccc1O"
] | [
"ad6ae441401f71c8aab3287e4767f9b909686a7ecd176efe771ebd20f230d2db",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c63b27f75a67f556d9e7e978b1491f",
"e76e7b56b54f58599ba1162b57924a381ddfd05690396f5b9225027044e8dda0",
"ed5f4d72036bf44211609b65ef622983b58786a9127b9f25ce457aabeea111ac",
"3ed0c85b7d8916f0981576259d0cea1033f... | 1 |
pubchem:743280 | COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1 | 6936c914ad556a4791be26796b3e36cc4f814158e6daea927f0e51deb4aab58c | [
"S=c1[nH]nc(Cc2ccc(Cl)cc2)o1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"CCCCNCc1nc(=O)c2ccccc2[nH]1",
"O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1",
"N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1",
"COC(=O)c1cnn(-c2ccc(Cl)cc2)c1C=NNC(N)=S",
"O=C1NC(=S)N=C1Cc1ccccc1O"
] | [
"ad6ae441401f71c8aab3287e4767f9b909686a7ecd176efe771ebd20f230d2db",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c63b27f75a67f556d9e7e978b1491f",
"e76e7b56b54f58599ba1162b57924a381ddfd05690396f5b9225027044e8dda0",
"ed5f4d72036bf44211609b65ef622983b58786a9127b9f25ce457aabeea111ac",
"3ed0c85b7d8916f0981576259d0cea1033f... | 1 |
pubchem:743280 | COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1 | 6936c914ad556a4791be26796b3e36cc4f814158e6daea927f0e51deb4aab58c | [
"O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl",
"CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C",
"COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1",
"Oc1ccccc1C=NNC(=S)NC1CC2CCC1C2",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCC1CCCCN1C(=O)NC(Cc1ccccc1)C(=O)OC",
"O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O... | [
"a41b2dd48e04c68ddb0b434d3496fb99aa65ebf932174c5288a13df036ec8ed2",
"6bcf7641c9cfe794bd9cbda6e8c747e1a3a396f9c27ecbcb7ab681b56028af46",
"775f54b4af1500092ce5cc6e8fc11fd5da2bb9b182e60f61bd185f70bde50dce",
"570e4d15ec8614664c73b005e12d12568b907bbdb6f60bf0342030a7c1470ad8",
"06a053b784fe9792331d189258cc91d2805... | 1 |
pubchem:743280 | O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)cccc21 | 6729bc0a64fe212b462b041d3f9dc01b53ea00835c1897b31b15832fe6e4883d | [
"O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl",
"CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C",
"COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1",
"Oc1ccccc1C=NNC(=S)NC1CC2CCC1C2",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCC1CCCCN1C(=O)NC(Cc1ccccc1)C(=O)OC",
"O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O... | [
"a41b2dd48e04c68ddb0b434d3496fb99aa65ebf932174c5288a13df036ec8ed2",
"6bcf7641c9cfe794bd9cbda6e8c747e1a3a396f9c27ecbcb7ab681b56028af46",
"775f54b4af1500092ce5cc6e8fc11fd5da2bb9b182e60f61bd185f70bde50dce",
"570e4d15ec8614664c73b005e12d12568b907bbdb6f60bf0342030a7c1470ad8",
"06a053b784fe9792331d189258cc91d2805... | 1 |
pubchem:743280 | O=C1c2ccccc2C(=O)c2c(NCCCN(CCO)CCO)cccc21 | 6729bc0a64fe212b462b041d3f9dc01b53ea00835c1897b31b15832fe6e4883d | [
"CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2",
"CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N",
"COc1cccc(-c2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1",
"Oc1ccccc1C=Nn1c(COc2ccccc2)n[nH]c1=S",
"CC1CC2(C)C(CCC3C2CCC2(C)C(OP(=O)(N4CC4)N4CC4)CCC32)CC1=O",
"COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1",
"S=C(/N=c1/sccn1Cc... | [
"3e2e451aeadd1aae043bfce1f5e86012e62c4146c2a1ec01508b6e3b8bf0823d",
"046eed45be0a4f41eb5e7d23528a837bb32d2d8e8f7d5ab2b722ade13ed9fdf3",
"7dcb06959659e976005cab4eb333d55e875fe097af00d11a979c73c1667eef5c",
"dcc320d4b0018a4aada27733e8241b3c12b58d0a300b3cdcdbd5170f97058336",
"801c98fd79f36b504f0a074fe38b4d4f9ab... | 1 |
pubchem:743280 | O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccs1 | eb802b6bd69ca15da4a9fba7b82e0635ffeccea71a88cae669a6787472fc3083 | [
"CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2",
"CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N",
"COc1cccc(-c2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1",
"Oc1ccccc1C=Nn1c(COc2ccccc2)n[nH]c1=S",
"CC1CC2(C)C(CCC3C2CCC2(C)C(OP(=O)(N4CC4)N4CC4)CCC32)CC1=O",
"COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1",
"S=C(/N=c1/sccn1Cc... | [
"3e2e451aeadd1aae043bfce1f5e86012e62c4146c2a1ec01508b6e3b8bf0823d",
"046eed45be0a4f41eb5e7d23528a837bb32d2d8e8f7d5ab2b722ade13ed9fdf3",
"7dcb06959659e976005cab4eb333d55e875fe097af00d11a979c73c1667eef5c",
"dcc320d4b0018a4aada27733e8241b3c12b58d0a300b3cdcdbd5170f97058336",
"801c98fd79f36b504f0a074fe38b4d4f9ab... | 1 |
pubchem:743280 | O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccs1 | eb802b6bd69ca15da4a9fba7b82e0635ffeccea71a88cae669a6787472fc3083 | [
"CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O",
"CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2",
"Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1",
"CCOc1cc(C(=O)NC)cc(OCC)c1OCC",
"COc1ccccc1Cn1[nH]nnc1=S",
"c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1",
"CCC(C)C(NC(=O)N1CCCCC1)C(=O)OC"
] | [
"ac5baeece24483eecb3d83f74e694daeb6014da48945cc54cedef7a437e1d65b",
"f7f460c4fca926d2c5b1c89edb5a8da69a24630aa634af53974a7cfe981fc422",
"27e15632005b1c2eeddc6fdf190139ee989722b8516fe5471a111e0a31bdc988",
"63e091dcab870cfa0a8e396dd649ddbe101f699eee01104925c4dc5cd2af9e3a",
"90d54fec24bdb9722afbc0b4bd6d1bfea26... | 1 |
pubchem:743280 | CCCCNC(=S)NNC(=O)c1csc(C)c1C | 6b3395b32e954f017056a7cc9ce6afef03c5f6c8d6b6b7684a91d373f9c65639 | [
"CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O",
"CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2",
"Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1",
"CCOc1cc(C(=O)NC)cc(OCC)c1OCC",
"COc1ccccc1Cn1[nH]nnc1=S",
"c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1",
"CCC(C)C(NC(=O)N1CCCCC1)C(=O)OC"
] | [
"ac5baeece24483eecb3d83f74e694daeb6014da48945cc54cedef7a437e1d65b",
"f7f460c4fca926d2c5b1c89edb5a8da69a24630aa634af53974a7cfe981fc422",
"27e15632005b1c2eeddc6fdf190139ee989722b8516fe5471a111e0a31bdc988",
"63e091dcab870cfa0a8e396dd649ddbe101f699eee01104925c4dc5cd2af9e3a",
"90d54fec24bdb9722afbc0b4bd6d1bfea26... | 1 |
pubchem:743280 | CCCCNC(=S)NNC(=O)c1csc(C)c1C | 6b3395b32e954f017056a7cc9ce6afef03c5f6c8d6b6b7684a91d373f9c65639 | [
"COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1",
"COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1",
"Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1",
"COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1",
"Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)s2)cc1",
"CCNC(=O)c1cc2c(c(-c3ccc... | [
"ebd6974c68e02a293ae37fe42719dbb6f70de984dddfd3072be430dbd54fcfa3",
"ece82edc0eabc92886f760a34ca7ffd26f666a041b2ff3bb70d18aa43a5dbddc",
"27f8422edc342834d91732987a081c184672184059fc9b3c8dd6c9bd29b9c1a6",
"c6c895a7ff2c48f03a7761d3f9475fa0e41968a72007a511fa79369acc112c4a",
"df37e13a698e0e1e2a6d63b222abc0a6ebb... | 1 |
pubchem:743280 | O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21 | 64d728aec8f7f10de55ac66b8199b86db1bae534a5f7746eebf541174ee331cc | [
"COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1",
"COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1",
"Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1",
"COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1",
"Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)s2)cc1",
"CCNC(=O)c1cc2c(c(-c3ccc... | [
"ebd6974c68e02a293ae37fe42719dbb6f70de984dddfd3072be430dbd54fcfa3",
"ece82edc0eabc92886f760a34ca7ffd26f666a041b2ff3bb70d18aa43a5dbddc",
"27f8422edc342834d91732987a081c184672184059fc9b3c8dd6c9bd29b9c1a6",
"c6c895a7ff2c48f03a7761d3f9475fa0e41968a72007a511fa79369acc112c4a",
"df37e13a698e0e1e2a6d63b222abc0a6ebb... | 1 |
pubchem:743280 | O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21 | 64d728aec8f7f10de55ac66b8199b86db1bae534a5f7746eebf541174ee331cc | [
"Nc1ccc(NC(=O)c2cccs2)c(Cl)c1",
"CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1",
"CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1",
"NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1",
"Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1",
"CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21",
"Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1"
] | [
"e3eb0de10b191fec4827391bb51dfde4bce15e60b88d9799ec9bc9683f3b802d",
"cb839aeb18d999e97f993313ffff71e7dc92f0c60faa583f3ce98fb5f42390bf",
"e59303f412e9ec0e64f343d45f2dfd650d846ccba46c9828fc6f4d89cf381297",
"4c93d1a5e049e611590dc391ba42f6d3ec64c29f17ba3776129bd12a78b7d7ca",
"14ddb2bb20ec3f968cbb79ee60a3f50c489... | 1 |
pubchem:743280 | S=c1[nH]nc(-c2ccccc2)c2ccccc12 | bc1f010c5050675d3108bc1b0f6e63f9f30ee2ccf6024996dbe4ee267b9a293f | [
"Nc1ccc(NC(=O)c2cccs2)c(Cl)c1",
"CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1",
"CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1",
"NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1",
"Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1",
"CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21",
"Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1"
] | [
"e3eb0de10b191fec4827391bb51dfde4bce15e60b88d9799ec9bc9683f3b802d",
"cb839aeb18d999e97f993313ffff71e7dc92f0c60faa583f3ce98fb5f42390bf",
"e59303f412e9ec0e64f343d45f2dfd650d846ccba46c9828fc6f4d89cf381297",
"4c93d1a5e049e611590dc391ba42f6d3ec64c29f17ba3776129bd12a78b7d7ca",
"14ddb2bb20ec3f968cbb79ee60a3f50c489... | 1 |
pubchem:743280 | S=c1[nH]nc(-c2ccccc2)c2ccccc12 | bc1f010c5050675d3108bc1b0f6e63f9f30ee2ccf6024996dbe4ee267b9a293f | [
"NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3",
"Clc1ccc(OCCCN2CCCCC2)c(Br)c1",
"S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1",
"COc1ccc(O)c(C=NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1",
"NC(c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1)c1ccccc1Cl",
"CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc... | [
"9785e01d71d908055b0c67d7b4f94641e16a5cfb06679f9598200073da7ff267",
"22f98a30e4b462d68a8477224a0bf1fb762c3e515618c36b7241d7d75c9a17b1",
"c47a1eb300abc7e2d38785fd56b891f0385166681bf17a6cdb31d2a522215ca4",
"08721bd3e2fd276423305e45ee402b44f82ebc5569d713382b34064b29103222",
"eb82803e136880c134d1e9f061068c94ab6... | 1 |
pubchem:743280 | COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 | e1ed7808077322de95f6722c64c6101c482498c436fd3c1132bec15e91992ab7 | [
"NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3",
"Clc1ccc(OCCCN2CCCCC2)c(Br)c1",
"S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1ccccc1",
"COc1ccc(O)c(C=NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1",
"NC(c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1)c1ccccc1Cl",
"CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc... | [
"9785e01d71d908055b0c67d7b4f94641e16a5cfb06679f9598200073da7ff267",
"22f98a30e4b462d68a8477224a0bf1fb762c3e515618c36b7241d7d75c9a17b1",
"c47a1eb300abc7e2d38785fd56b891f0385166681bf17a6cdb31d2a522215ca4",
"08721bd3e2fd276423305e45ee402b44f82ebc5569d713382b34064b29103222",
"eb82803e136880c134d1e9f061068c94ab6... | 1 |
pubchem:743280 | COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 | e1ed7808077322de95f6722c64c6101c482498c436fd3c1132bec15e91992ab7 | [
"COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1",
"CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O",
"CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)C1=O)C2(C)C",
"CCCCn1c(-c2cccnc2)n[nH]c1=S",
"O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F",
"N=C(N)SCc1ccccc1Cl",
"CC1CCCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1"
] | [
"99623bd393cce9562403f0253a142fc3f4291b9bc5b4084f723ac854c1878873",
"aa058fba19bc9d196aca4709c636eae3c0a43bde9fe900e43984fb25688d4c17",
"815228cd257de65c594f72ab1b468249b6e702c8b864dedcd4e8d6cfcee449d8",
"020a0140839ce1a20238f55914d846d1c551fb3a786a2d8cb7b8658dc72f0bd9",
"f79282a3233ef9314bcde71314d9b1f4a2f... | 1 |
pubchem:743280 | Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12 | 9694bc07cb220fcd8f31e1968284cb43ef35c4dd57941af6b1e59da759e64911 | [
"COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1",
"CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O",
"CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)C1=O)C2(C)C",
"CCCCn1c(-c2cccnc2)n[nH]c1=S",
"O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F",
"N=C(N)SCc1ccccc1Cl",
"CC1CCCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1"
] | [
"99623bd393cce9562403f0253a142fc3f4291b9bc5b4084f723ac854c1878873",
"aa058fba19bc9d196aca4709c636eae3c0a43bde9fe900e43984fb25688d4c17",
"815228cd257de65c594f72ab1b468249b6e702c8b864dedcd4e8d6cfcee449d8",
"020a0140839ce1a20238f55914d846d1c551fb3a786a2d8cb7b8658dc72f0bd9",
"f79282a3233ef9314bcde71314d9b1f4a2f... | 1 |
pubchem:743280 | Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)nc12 | 9694bc07cb220fcd8f31e1968284cb43ef35c4dd57941af6b1e59da759e64911 | [
"COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1",
"OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1",
"CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]",
"COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC",
"Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1",
"CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1",
"COC(=O)N/N=C/c1c(C)nn(-c... | [
"2f1d4574c8ccf80bf484122fb5fd8ffb367569bad9557264ec4b2f9229484a76",
"0c3d996b3560bff979850983b56aa008c99712192263e18a6b093d9889545bd1",
"b2cf40ac639e91883126ebbc1ff21a2ae891c092dd7f89f5d57e64ca954f87cf",
"77dc8fb5ecbe521bc168fbd1a20cfa2bd59705a156338d8a61719dd4df1bcf03",
"ba74ec233cbc97a0d3a9d6c1da9f679e48d... | 1 |
pubchem:743280 | CCOc1ccc(CC2=NC(=S)NC2=O)cc1 | cc8017e3c6b7f23c40ecad8c8c21099bb608390be9f155d85da4abd2e93a06c0 | [
"COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1",
"OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1",
"CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]",
"COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC",
"Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1",
"CCN(CC)c1ccc(/C=C/c2cc(-c3ccccc3)c3ccccc3n2)cc1",
"COC(=O)N/N=C/c1c(C)nn(-c... | [
"2f1d4574c8ccf80bf484122fb5fd8ffb367569bad9557264ec4b2f9229484a76",
"0c3d996b3560bff979850983b56aa008c99712192263e18a6b093d9889545bd1",
"b2cf40ac639e91883126ebbc1ff21a2ae891c092dd7f89f5d57e64ca954f87cf",
"77dc8fb5ecbe521bc168fbd1a20cfa2bd59705a156338d8a61719dd4df1bcf03",
"ba74ec233cbc97a0d3a9d6c1da9f679e48d... | 1 |
pubchem:743280 | CCOc1ccc(CC2=NC(=S)NC2=O)cc1 | cc8017e3c6b7f23c40ecad8c8c21099bb608390be9f155d85da4abd2e93a06c0 | [
"CS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1",
"CC1CCN(CCCCOc2ccc(Br)cc2)CC1",
"COc1ccc(OC)c(NC(=O)Nc2nc(C(N)CCc3ccccc3)cs2)c1",
"COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC",
"C=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1",
"COc1ccccc1OCC(=O)OCn1c(SC)nnc(C)c1=O",
"Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2cccc... | [
"6b5983f9e75d77fc9fe9ae87e29b31f9125f119f69c06ec1c6f13fe878cc4ea3",
"0c41e8056e67b347de9b5aa95945821042ca8a7d569d90eca8e6cd67ed186db7",
"db5f6817729ab7b1a4e9f71123b2f8fe58bed45e2abd2632850cb54e4a69a132",
"aaf7be0b23199afee68612579a60823673576d1e48a9de3c19ae7645c4f12812",
"55b43a13b65dd4f732ce3be13960f7fd0ec... | 1 |
pubchem:743280 | Cc1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1 | d86a7e7b8979328e9da20845d92a0d6b14816edda730bab95bfe2b21e3d2c7ba | [
"CS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1",
"CC1CCN(CCCCOc2ccc(Br)cc2)CC1",
"COc1ccc(OC)c(NC(=O)Nc2nc(C(N)CCc3ccccc3)cs2)c1",
"COc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1OC",
"C=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1",
"COc1ccccc1OCC(=O)OCn1c(SC)nnc(C)c1=O",
"Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(c2ccccc2)c2cccc... | [
"6b5983f9e75d77fc9fe9ae87e29b31f9125f119f69c06ec1c6f13fe878cc4ea3",
"0c41e8056e67b347de9b5aa95945821042ca8a7d569d90eca8e6cd67ed186db7",
"db5f6817729ab7b1a4e9f71123b2f8fe58bed45e2abd2632850cb54e4a69a132",
"aaf7be0b23199afee68612579a60823673576d1e48a9de3c19ae7645c4f12812",
"55b43a13b65dd4f732ce3be13960f7fd0ec... | 1 |
pubchem:743280 | Cc1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1 | d86a7e7b8979328e9da20845d92a0d6b14816edda730bab95bfe2b21e3d2c7ba | [
"CCNC1CCS(=O)(=O)C1",
"CCN(CC)CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2",
"CSc1ccc(NC(=O)/C=C/C(=O)O)cc1",
"COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C",
"CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C",
"S=C1NC2(CCCCC2)Cc2ccccc21"
] | [
"291fb8172c587ff56293d07e32f0486ff42c1c1252acee5960a5e60154a3c502",
"3410e04c88558b2eecc4d5e352b0ea41cdfbdaa7cae15875406b714c27e63b8e",
"c011b3c5b0d75cf497679b80a4c2e3dde00c566890c8290cbdedf685d68424be",
"ac9737469592ba21d4d2773309b7d3f7ec80e1a0b7b78b73ed2a91e4d58f3566",
"ecf54c7470a9a260d5d90f350ef4f4dc432... | 1 |
pubchem:743280 | CCc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)sc1C | 954752811a781e689bdd9d7386e167cd2deaad925d1a150ffae782c7893d8c13 | [
"CCNC1CCS(=O)(=O)C1",
"CCN(CC)CCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2",
"CSc1ccc(NC(=O)/C=C/C(=O)O)cc1",
"COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1",
"CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C",
"CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C",
"S=C1NC2(CCCCC2)Cc2ccccc21"
] | [
"291fb8172c587ff56293d07e32f0486ff42c1c1252acee5960a5e60154a3c502",
"3410e04c88558b2eecc4d5e352b0ea41cdfbdaa7cae15875406b714c27e63b8e",
"c011b3c5b0d75cf497679b80a4c2e3dde00c566890c8290cbdedf685d68424be",
"ac9737469592ba21d4d2773309b7d3f7ec80e1a0b7b78b73ed2a91e4d58f3566",
"ecf54c7470a9a260d5d90f350ef4f4dc432... | 1 |
pubchem:743280 | CCc1cc(C(=O)Nc2nc(-c3ccccn3)cs2)sc1C | 954752811a781e689bdd9d7386e167cd2deaad925d1a150ffae782c7893d8c13 | [
"FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1",
"COCCCNCCCCSc1ccc(Cl)cc1",
"CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1",
"CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CCC)C2)cc1",
"COc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1",
"CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1",
"COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1"
] | [
"8b9bc914198255b7213fba6d5e03d48bb524ccc092603037228bd1719d56ff82",
"c716f50662d3b923382919b25550c05866567535e487b7224740f832b49c28b9",
"446d59c427c4874997fa17df5d11038eadd9e71bbd2c18b694ee88d060e9a1da",
"bb31cf86998ad3750c5a1e77038437fd9e2b755ea9ab8750e2018b8aac129a71",
"7b51fa222247b42502522d2564e828ca4c0... | 1 |
pubchem:743280 | S=c1[nH]nc2ccc3ccccc3n12 | 4c9453f0693991848f0d91dbc77c545a6b85542a3a90d47156b344c3f32451a1 | [
"FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1",
"COCCCNCCCCSc1ccc(Cl)cc1",
"CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1",
"CCCCOc1ccc(C(C)NC(=O)C2CCCN(S(=O)(=O)CCC)C2)cc1",
"COc1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1",
"CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1",
"COC(=O)c1ccc(NC(=O)CNCc2ccncc2)cc1"
] | [
"8b9bc914198255b7213fba6d5e03d48bb524ccc092603037228bd1719d56ff82",
"c716f50662d3b923382919b25550c05866567535e487b7224740f832b49c28b9",
"446d59c427c4874997fa17df5d11038eadd9e71bbd2c18b694ee88d060e9a1da",
"bb31cf86998ad3750c5a1e77038437fd9e2b755ea9ab8750e2018b8aac129a71",
"7b51fa222247b42502522d2564e828ca4c0... | 1 |
pubchem:743280 | S=c1[nH]nc2ccc3ccccc3n12 | 4c9453f0693991848f0d91dbc77c545a6b85542a3a90d47156b344c3f32451a1 | [
"CC(C)N=C1NN=C(c2cccs2)C(CC(=O)O)S1",
"CC(=O)NN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=S",
"CCCSc1nc2c(=O)n(C)c(=S)n(C)c2[nH]1",
"Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12",
"CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl",
"Clc1ccc2c(c1)Nc1ccccc1CC2",
"COc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1"
] | [
"cd0c89726c6afdb7744e0d093b5e8b3a8e7c7c249c6c7d284ad640350a648f3b",
"a20c4f9acb64aeb873f1944922a107905bfb7e79946bde1b84a4f8ffa9e11898",
"8e4d7da078c65739cd9d9a63e04e65951fba768adab60e8ead66373af9f0efe5",
"4fe027b48b6aaa85456f59f59d571eb123e20e23a868ceaecfa17f24849f5520",
"e6f7a2d408e42788c6fd30f9dcb785d7d25... | 1 |
pubchem:743280 | CCn1c(-c2csc3c2CCCC3)n[nH]c1=S | 6bdc1ca53ce3babca8063798bd287ce51c7b647474eafadfc47c71539fee8404 | [
"CC(C)N=C1NN=C(c2cccs2)C(CC(=O)O)S1",
"CC(=O)NN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=S",
"CCCSc1nc2c(=O)n(C)c(=S)n(C)c2[nH]1",
"Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12",
"CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl",
"Clc1ccc2c(c1)Nc1ccccc1CC2",
"COc1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1"
] | [
"cd0c89726c6afdb7744e0d093b5e8b3a8e7c7c249c6c7d284ad640350a648f3b",
"a20c4f9acb64aeb873f1944922a107905bfb7e79946bde1b84a4f8ffa9e11898",
"8e4d7da078c65739cd9d9a63e04e65951fba768adab60e8ead66373af9f0efe5",
"4fe027b48b6aaa85456f59f59d571eb123e20e23a868ceaecfa17f24849f5520",
"e6f7a2d408e42788c6fd30f9dcb785d7d25... | 1 |
pubchem:743280 | CCn1c(-c2csc3c2CCCC3)n[nH]c1=S | 6bdc1ca53ce3babca8063798bd287ce51c7b647474eafadfc47c71539fee8404 | [
"COc1cc(C2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(=O)C32)ccc1OC(C)=O",
"CCOC12CC(C)(C)CC(C)(C=C3CC(C)(C)CC(=O)C31)C2",
"COc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6F)c5c4)cc32)cc1",
"CC(C)c1ccc(C2NC(=S)N=C3CCCC(=O)C32)cc1",
"CCCn1c(=S)[nH]c2cc(Cl)ccc21",
"CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1",
"CC(Sc1ccc... | [
"599f81caf8a5ddbc751f028a5cfb05c8430cf395bcb7e91627eeed420dd4ca42",
"64e75d0e95aca3f861b2380bc8688255df50ce690a102d3a2c6b4f25a76ebd43",
"f5098ef4e428f62a6c5ea8ea5b545f349ffc322725f4c6b2ec40e5cdfa3d24ae",
"d4cdf0c706941c03720841e9a41ad6c14123fbc5fd930a3fb39ecff8347687b3",
"6342ba2d996fda62d3b16453d20c443875c... | 1 |
pubchem:743280 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN=C(N)COc1ccc(Cl)cc1 | 86903b157f4ffcf9253b25985bad60a1af54ea0830ffd10311e9f5b5e189cfcf | [
"COc1cc(C2Nc3cc(C)c(C)cc3N=C3CC(C)(C)CC(=O)C32)ccc1OC(C)=O",
"CCOC12CC(C)(C)CC(C)(C=C3CC(C)(C)CC(=O)C31)C2",
"COc1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccccc6F)c5c4)cc32)cc1",
"CC(C)c1ccc(C2NC(=S)N=C3CCCC(=O)C32)cc1",
"CCCn1c(=S)[nH]c2cc(Cl)ccc21",
"CCOc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1",
"CC(Sc1ccc... | [
"599f81caf8a5ddbc751f028a5cfb05c8430cf395bcb7e91627eeed420dd4ca42",
"64e75d0e95aca3f861b2380bc8688255df50ce690a102d3a2c6b4f25a76ebd43",
"f5098ef4e428f62a6c5ea8ea5b545f349ffc322725f4c6b2ec40e5cdfa3d24ae",
"d4cdf0c706941c03720841e9a41ad6c14123fbc5fd930a3fb39ecff8347687b3",
"6342ba2d996fda62d3b16453d20c443875c... | 1 |
pubchem:743280 | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN=C(N)COc1ccc(Cl)cc1 | 86903b157f4ffcf9253b25985bad60a1af54ea0830ffd10311e9f5b5e189cfcf | [
"O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1",
"CCOC(=O)C1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C",
"N#Cc1c2c(c[nH]c1=O)CCN2Cc1ccccc1",
"CC(=O)N1N=C(c2ccc(C(C)(C)C)cc2)OC1(C)C",
"Cc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1",
"NC(=S)N/N=C1\\CC(c2ccc3c(c2)OCCO3)Oc2ccc(F)cc21",
"CC(CSc1nnnn1-c1ccc... | [
"8532a3b0124245d6ee4e8aa3e71aeb510da21d316b061451407734fc04cdcb3d",
"8dbed6f8f01b4588c1f48afbd00895b275e4de383080e209df6744073cdbaa08",
"2940fc1f7851bc22f83cd121d2fff62d37c9426f773b34a8f0400c6233eadb10",
"30cf0b0c45ded3ac2b4e32d52a55a3b2bec914ab54ac173e9011b52bce548500",
"66834c2268dbb2eaa9e3a0ebda363ad0332... | 1 |
pubchem:743280 | O=C(CSCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1Cl | 4086fd2f71638cbf474bc6a80e74a211bba1019b8e9fb4e5a685fef14b05fdf0 | [
"O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1",
"CCOC(=O)C1[C@H]2COc3cc(OC)ccc3[C@@H]2N2C(=O)c3cc(OC)c(OC)cc3NC(=O)[C@@]12C",
"N#Cc1c2c(c[nH]c1=O)CCN2Cc1ccccc1",
"CC(=O)N1N=C(c2ccc(C(C)(C)C)cc2)OC1(C)C",
"Cc1cc(=O)[nH]c(SCC(=O)N2CCCC2)n1",
"NC(=S)N/N=C1\\CC(c2ccc3c(c2)OCCO3)Oc2ccc(F)cc21",
"CC(CSc1nnnn1-c1ccc... | [
"8532a3b0124245d6ee4e8aa3e71aeb510da21d316b061451407734fc04cdcb3d",
"8dbed6f8f01b4588c1f48afbd00895b275e4de383080e209df6744073cdbaa08",
"2940fc1f7851bc22f83cd121d2fff62d37c9426f773b34a8f0400c6233eadb10",
"30cf0b0c45ded3ac2b4e32d52a55a3b2bec914ab54ac173e9011b52bce548500",
"66834c2268dbb2eaa9e3a0ebda363ad0332... | 1 |
pubchem:743280 | O=C(CSCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1Cl | 4086fd2f71638cbf474bc6a80e74a211bba1019b8e9fb4e5a685fef14b05fdf0 | [
"O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1",
"O=C(NCCc1ccncc1)Nc1ccc(F)cc1",
"CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCCC1",
"CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)C1",
"CCOc1ccccc1Oc1nc(-c2ccccc2O)nc2ccccc12",
"COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1",
"O=c1c(-c2cc... | [
"9dfac8f89b073d781e978c9f82a834eb71836a8d8745071a1ab8d68b81b6869b",
"2c2bcc716540e9731bf2b6f39fcd74438d361b14845269a99b8c024775c818ac",
"033a4f1f2867e90dc17e4d83aaa2ceae8650f0ffee06120456bc0c863beeec5f",
"28dbf6e1a5f5c4c325bd2a9572fe29b22033c90a0b1cd14bbc25d0f488e46215",
"e4d819da1c4060c426c602de9ccd44078f3... | 1 |
pubchem:743280 | O=C(NNC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 | c4a1f4f4c28e471e39ad01b75eb9db374473644d63c28227b16bbb25c77b3057 | [
"O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1",
"O=C(NCCc1ccncc1)Nc1ccc(F)cc1",
"CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCCC1",
"CC1CCCN(S(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3=O)c2)C1",
"CCOc1ccccc1Oc1nc(-c2ccccc2O)nc2ccccc12",
"COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1",
"O=c1c(-c2cc... | [
"9dfac8f89b073d781e978c9f82a834eb71836a8d8745071a1ab8d68b81b6869b",
"2c2bcc716540e9731bf2b6f39fcd74438d361b14845269a99b8c024775c818ac",
"033a4f1f2867e90dc17e4d83aaa2ceae8650f0ffee06120456bc0c863beeec5f",
"28dbf6e1a5f5c4c325bd2a9572fe29b22033c90a0b1cd14bbc25d0f488e46215",
"e4d819da1c4060c426c602de9ccd44078f3... | 1 |
pubchem:743280 | O=C(NNC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 | c4a1f4f4c28e471e39ad01b75eb9db374473644d63c28227b16bbb25c77b3057 | [
"O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1",
"CCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O",
"CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C",
"Cc1cccc(C)c1NC(=O)CN1C(=O)C(C)Oc2ccccc21",
"CCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1",
"CC1=CC(C)(C)NC(=S)N1c1ccccc1",
"CC(=NNC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(F)cc2)cc1... | [
"4115f57039243fd14bef2c2cf3bc45962a6fd780db329db13a19345c73595537",
"24485ba89211e5c63f217e363801df228205a8a88803c1fd1b663dc9143e33c2",
"b3f917bd904d3257654bd6d94010c88d9573935e4ce28de425b1d58b14e11df7",
"491b6365bb762e90b6b820ec2e14230eb31faa154a2d96f8957ae1208b12477e",
"22b403d70048eb5be6ba6797bf1f810e9fc... | 1 |
pubchem:743280 | N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2 | f67067ecca48b899ae1fc83cd1e4796117d88b2f1eb54328774137b7470e8a9c | [
"O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1",
"CCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O",
"CSCCC(NC(=O)COc1ccccc1)C(=O)N(C)CC(=O)Nc1c(C)cccc1C",
"Cc1cccc(C)c1NC(=O)CN1C(=O)C(C)Oc2ccccc21",
"CCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1",
"CC1=CC(C)(C)NC(=S)N1c1ccccc1",
"CC(=NNC(=O)c1ccco1)c1ccc(NC(=O)c2ccc(F)cc2)cc1... | [
"4115f57039243fd14bef2c2cf3bc45962a6fd780db329db13a19345c73595537",
"24485ba89211e5c63f217e363801df228205a8a88803c1fd1b663dc9143e33c2",
"b3f917bd904d3257654bd6d94010c88d9573935e4ce28de425b1d58b14e11df7",
"491b6365bb762e90b6b820ec2e14230eb31faa154a2d96f8957ae1208b12477e",
"22b403d70048eb5be6ba6797bf1f810e9fc... | 1 |
pubchem:743280 | N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2 | f67067ecca48b899ae1fc83cd1e4796117d88b2f1eb54328774137b7470e8a9c | [
"O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1",
"CO/N=C1\\CCn2c1c(C)c1ccccc12",
"C=CCN1C(=O)/C(=C\\c2ccco2)C(C(=O)OC)=C1C",
"CC(C)C(N)c1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1",
"O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1cccnc1",
"COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC",
"COc1cccc(C(=O)NC... | [
"036501ffae1aff36968a36982139f167b2de8f422187de2f800498dc2a3caee4",
"59011f2681a550f1e3428b5ce41953ec8b3462e10522aebe59b788f8c6369cd4",
"828c97107304fc0f24f83218b8c54350c12d7ac4c071563d06af12c0ecba73da",
"58d8f2accc5de7a5d875b21385a412e32f422bf695f67190467564acb1de766d",
"0ac4dd8a982e3f57e009bf196b2542866a1... | 1 |
pubchem:743280 | CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1 | 694de947253fe02ba4204cd462aebc7422c171169939ccad5b12f031f8272316 | [
"O=C(O)C1CC=CCC1C(=O)N1CCN(c2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)CC1",
"CO/N=C1\\CCn2c1c(C)c1ccccc12",
"C=CCN1C(=O)/C(=C\\c2ccco2)C(C(=O)OC)=C1C",
"CC(C)C(N)c1csc(Nc2ccc(C(=O)c3ccccc3)cc2)n1",
"O=C(NC(=S)NNC(=O)c1ccccc1Cl)c1cccnc1",
"COc1ccc(-c2c(C(=O)c3ccccc3)[nH]c(N)c2C(=O)c2ccccc2)cc1OC",
"COc1cccc(C(=O)NC... | [
"036501ffae1aff36968a36982139f167b2de8f422187de2f800498dc2a3caee4",
"59011f2681a550f1e3428b5ce41953ec8b3462e10522aebe59b788f8c6369cd4",
"828c97107304fc0f24f83218b8c54350c12d7ac4c071563d06af12c0ecba73da",
"58d8f2accc5de7a5d875b21385a412e32f422bf695f67190467564acb1de766d",
"0ac4dd8a982e3f57e009bf196b2542866a1... | 1 |
pubchem:743280 | CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc1 | 694de947253fe02ba4204cd462aebc7422c171169939ccad5b12f031f8272316 | [
"Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1",
"Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1",
"COc1ccc(C(C)=NNC(=S)NCCc2ccccc2)c(O)c1",
"Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1",
"COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1",
"Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1",
"C[C@H](CO)N1... | [
"51cb37a3ca752e8af593c4a03587d425e434dec93c315c3dc40e7fecdfa55995",
"a9c8e85c706428ba52f612e26ee6f6282954985840bc08da2d2277a5278cd8cd",
"63dc9b4c77ae1c9e2eab89ba58211ff65886dcdeca32d54eb9ae99681b4525e0",
"2180d1b5b9749ec33badf1895bb0a4ebbf9e2982388e460ff90da14aa8facc6c",
"4e6a57fc32720dc63037e17e9b7000279c3... | 1 |
pubchem:743280 | COc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1 | 9a2a8a33ef1d7e6b9755ba926021d47a26a2121d426132fa54e41dcc77afecb8 | [
"Nc1ccc2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1",
"Cc1ccccc1NC(=S)NC(=O)c1cncc(Br)c1",
"COc1ccc(C(C)=NNC(=S)NCCc2ccccc2)c(O)c1",
"Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1",
"COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1",
"Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)c1",
"C[C@H](CO)N1... | [
"51cb37a3ca752e8af593c4a03587d425e434dec93c315c3dc40e7fecdfa55995",
"a9c8e85c706428ba52f612e26ee6f6282954985840bc08da2d2277a5278cd8cd",
"63dc9b4c77ae1c9e2eab89ba58211ff65886dcdeca32d54eb9ae99681b4525e0",
"2180d1b5b9749ec33badf1895bb0a4ebbf9e2982388e460ff90da14aa8facc6c",
"4e6a57fc32720dc63037e17e9b7000279c3... | 1 |
pubchem:743280 | COc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1 | 9a2a8a33ef1d7e6b9755ba926021d47a26a2121d426132fa54e41dcc77afecb8 | [
"COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21",
"CCc1ccc(S(=O)(=O)NCc2csc(C)n2)s1",
"CCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C",
"CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1",
"COc1cccc(Nc2nc(C(N)CO)cs2)n1",
"CCCOc1ccccc1C1NC(=O)N=C(C)C1C(=O)OCCOC",
"Cc1ccc(C2Nc3ccccc... | [
"0cb8ece177af4cfcd961bc90fbc3f6edacbc32889e58b74951599488f9802c67",
"1a129e5574d2195a1e731544be7bb0f004c7def41208f5d3748043229b94ecc2",
"4f20163a7b8616e1be6cd4238a4dafdf1eb16a3e9fff2c97015b674df8aa87e3",
"cde59e39bf5630cfc309f1af089cc3f36525225bee465c707f773cfa8659d224",
"76588989ec3b19d44a1a14b27fe39c6db63... | 1 |
pubchem:743280 | CCN=c1scc(C)n1N=Cc1cc(Br)c(O)c(Br)c1 | c6c5ae39fa62adb599afffa55b4273b60b173fffbb3fec35cb7add18f76268bc | [
"COCCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21",
"CCc1ccc(S(=O)(=O)NCc2csc(C)n2)s1",
"CCCCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nc2c1c(=O)n(C)c(=O)n2C",
"CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1",
"COc1cccc(Nc2nc(C(N)CO)cs2)n1",
"CCCOc1ccccc1C1NC(=O)N=C(C)C1C(=O)OCCOC",
"Cc1ccc(C2Nc3ccccc... | [
"0cb8ece177af4cfcd961bc90fbc3f6edacbc32889e58b74951599488f9802c67",
"1a129e5574d2195a1e731544be7bb0f004c7def41208f5d3748043229b94ecc2",
"4f20163a7b8616e1be6cd4238a4dafdf1eb16a3e9fff2c97015b674df8aa87e3",
"cde59e39bf5630cfc309f1af089cc3f36525225bee465c707f773cfa8659d224",
"76588989ec3b19d44a1a14b27fe39c6db63... | 1 |
pubchem:743280 | CCN=c1scc(C)n1N=Cc1cc(Br)c(O)c(Br)c1 | c6c5ae39fa62adb599afffa55b4273b60b173fffbb3fec35cb7add18f76268bc | [
"CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1",
"COc1ccc(-c2ccc(C(=O)Nc3cccc(N(C)C)c3)c3occc23)c(C)c1",
"O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]",
"O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1",
"CCC(=NCc1ccco1)c1c(O)n(C)c(=O)n(C)c1=O",
"CCOC(=O)C(=O)NNc1ccc(C)cc1",
"Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C... | [
"f7e1a266ee97b034e96c65637cd0301e6630437ecb24c088a8c5ce75603e8466",
"676f500aafe7a2349203f4ce13c6ffd8dcdbc78312733c7624cd39330b30cacb",
"939543ccf5f32c02e5a32911c59a620ddc9bdf9c8b1b699a164ee605db326420",
"2626536c7c246927ddc434af6da09384c1ce99086275c1d40f6e53b36d8cb16a",
"3f428b48e1379eefa79369e67b44cf75b08... | 1 |
pubchem:743280 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1",
"COc1ccc(-c2ccc(C(=O)Nc3cccc(N(C)C)c3)c3occc23)c(C)c1",
"O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]",
"O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1",
"CCC(=NCc1ccco1)c1c(O)n(C)c(=O)n(C)c1=O",
"CCOC(=O)C(=O)NNc1ccc(C)cc1",
"Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(C... | [
"f7e1a266ee97b034e96c65637cd0301e6630437ecb24c088a8c5ce75603e8466",
"676f500aafe7a2349203f4ce13c6ffd8dcdbc78312733c7624cd39330b30cacb",
"939543ccf5f32c02e5a32911c59a620ddc9bdf9c8b1b699a164ee605db326420",
"2626536c7c246927ddc434af6da09384c1ce99086275c1d40f6e53b36d8cb16a",
"3f428b48e1379eefa79369e67b44cf75b08... | 1 |
pubchem:743280 | O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O | 1aa883db2a9d64489ac13b97da53fd439eab2e1c541396ef9536cf26ec131139 | [
"CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1",
"CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1",
"O=S(=O)(Cc1ccc(Cl)cc1)N1CCCC1",
"Cc1cc2[nH]c(=NC(=N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C",
"COc1cnc(-c2ccccn2)nc1Oc1cccc(C(F)(F)F)c1",
"COc1ccc(/C=C(\\C#N)c2nc3cc(C)ccc3[nH]2)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]... | [
"caa0cce5985fb470f98ff6950cce89a94104679b107594e1d93097375b5c4a78",
"f736adc89ec6d1faf32417b88a0bcdc60eb4ed8c98f80d2ecf6488f4ac7f4441",
"a75dbdfd70c9f9445430bc81c63bd09296a928d4978a02803b71a678e4456ee2",
"808480f00c90645c400ed532916e602d915bd424916bf90530f0e177a1e35b66",
"1902a027cd0a6dc2a0045860daa2e90236c... | 1 |
pubchem:743280 | CC(C)CN(CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C | ac547302b586a97143677664b79fe12091790668752113d5c2454f2c75ad7322 | [
"CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1",
"CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1",
"O=S(=O)(Cc1ccc(Cl)cc1)N1CCCC1",
"Cc1cc2[nH]c(=NC(=N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C",
"COc1cnc(-c2ccccn2)nc1Oc1cccc(C(F)(F)F)c1",
"COc1ccc(/C=C(\\C#N)c2nc3cc(C)ccc3[nH]2)cc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]... | [
"caa0cce5985fb470f98ff6950cce89a94104679b107594e1d93097375b5c4a78",
"f736adc89ec6d1faf32417b88a0bcdc60eb4ed8c98f80d2ecf6488f4ac7f4441",
"a75dbdfd70c9f9445430bc81c63bd09296a928d4978a02803b71a678e4456ee2",
"808480f00c90645c400ed532916e602d915bd424916bf90530f0e177a1e35b66",
"1902a027cd0a6dc2a0045860daa2e90236c... | 1 |
pubchem:743280 | CC(C)CN(CCCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O)CC(C)C | ac547302b586a97143677664b79fe12091790668752113d5c2454f2c75ad7322 | [
"CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1",
"COCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1",
"COc1cc(CC(C)N)c(OC)cc1I",
"CC1(C)CC(CCN)(Cc2ccccc2Cl)CCO1",
"CN(C)c1ccc(/C=N\\Nc2nc(-c3ccccc3)... | [
"37bf9a19ac2838b330dc11b704a84776f7d2e703e3c3237cec0e2133ebf47a52",
"1df2bfa6b657eaa8ef456e282b73ac950074fd3046b003f99bb5a1cd1e8fd804",
"078e42eb41f2454fbfbfe47595424acdf788ebec7392009d3fc0ff288069f29c",
"edc0e438f022d8665786807556b4ae4def230197cb04d0481990d113f03d77e6",
"9c6a4c2dd17fabf3d23846e7a90aa6a85e1... | 1 |
pubchem:743280 | S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12 | 252eb30c1a12e455953ad466b3ce7b232e776312a9db52c32512c6df45f0a576 | [
"CCOc1ccccc1NC(=O)C(OC(=O)c1ccccc1O)c1ccccc1",
"COCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1",
"O=C(CSc1nc2ccccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1",
"COc1cc(CC(C)N)c(OC)cc1I",
"CC1(C)CC(CCN)(Cc2ccccc2Cl)CCO1",
"CN(C)c1ccc(/C=N\\Nc2nc(-c3ccccc3)... | [
"37bf9a19ac2838b330dc11b704a84776f7d2e703e3c3237cec0e2133ebf47a52",
"1df2bfa6b657eaa8ef456e282b73ac950074fd3046b003f99bb5a1cd1e8fd804",
"078e42eb41f2454fbfbfe47595424acdf788ebec7392009d3fc0ff288069f29c",
"edc0e438f022d8665786807556b4ae4def230197cb04d0481990d113f03d77e6",
"9c6a4c2dd17fabf3d23846e7a90aa6a85e1... | 1 |
pubchem:743280 | S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12 | 252eb30c1a12e455953ad466b3ce7b232e776312a9db52c32512c6df45f0a576 | [
"Oc1nc(NN=Cc2cccs2)sc1Cc1cccc(Cl)c1Cl",
"O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1",
"COC(=O)C1=CN(c2ccc(N3CCOCC3)cc2)C(=N)C(C#N)C1c1cccc(OC)c1OC",
"CN1CCc2ccccc2CC1=O",
"CC(C)OC(=O)c1c(N)sc2c1CCCC2",
"Cn1ncc(Br)c1C(=O)N1CCOCC1",
"Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1"
] | [
"090cff1624a365cdb2f6333a4a183ec5455916bbce0765083e028fdbcfa1803a",
"860d57b487c162041db16a7194335d6aff2bfa689f1a07de466d6032b0aa8221",
"ca0fefabbb73a41757c6218607fd219977cd53be3f6db63255451714cf22cca2",
"cf7589eae51bdcd2f393275139d693ca7eafa06927747dae60ee555c7d1f51b7",
"da734faa94e7748071cc52d21cf68f611db... | 1 |
pubchem:743280 | COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl | f6d2e92e7d2dc008e6dd832caeacf78a399f99edf5abdbc4bbbece79552b68fb | [
"Oc1nc(NN=Cc2cccs2)sc1Cc1cccc(Cl)c1Cl",
"O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1",
"COC(=O)C1=CN(c2ccc(N3CCOCC3)cc2)C(=N)C(C#N)C1c1cccc(OC)c1OC",
"CN1CCc2ccccc2CC1=O",
"CC(C)OC(=O)c1c(N)sc2c1CCCC2",
"Cn1ncc(Br)c1C(=O)N1CCOCC1",
"Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1"
] | [
"090cff1624a365cdb2f6333a4a183ec5455916bbce0765083e028fdbcfa1803a",
"860d57b487c162041db16a7194335d6aff2bfa689f1a07de466d6032b0aa8221",
"ca0fefabbb73a41757c6218607fd219977cd53be3f6db63255451714cf22cca2",
"cf7589eae51bdcd2f393275139d693ca7eafa06927747dae60ee555c7d1f51b7",
"da734faa94e7748071cc52d21cf68f611db... | 1 |
pubchem:743280 | COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl | f6d2e92e7d2dc008e6dd832caeacf78a399f99edf5abdbc4bbbece79552b68fb | [
"CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O",
"CCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1C",
"Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1",
"NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12",
"CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1",
"Cc1ccccc1NC(=O)c1c(C)cc(=O)oc1C",
"CN(CC(=O)... | [
"32d3e9a1f98885f49c3efc4a414529e662fbfae0601e921319c3f44a8201c9d2",
"4b7b46b781b5a0c9ee3839d005b43c4d3429f9b3ff79d8c9d825cad4c53584b0",
"f638ccceb5cb4491c28564346e07146dbc2ffd6c78f01810817a8f06c6f45c66",
"0f3b5a264e6c1990e1091b275ea8a202d067a3ebc80c8b9a8184ccef02b61d1f",
"c001168ada02a958b3199f85bf6b2e1ec24... | 1 |
pubchem:743280 | O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1 | c45046a09a2f985bcecc077fc498939dab96b318bb328279fb1b3e0d0dd63ab4 | [
"CC(SCC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O",
"CCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1C",
"Oc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1",
"NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12",
"CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1",
"Cc1ccccc1NC(=O)c1c(C)cc(=O)oc1C",
"CN(CC(=O)... | [
"32d3e9a1f98885f49c3efc4a414529e662fbfae0601e921319c3f44a8201c9d2",
"4b7b46b781b5a0c9ee3839d005b43c4d3429f9b3ff79d8c9d825cad4c53584b0",
"f638ccceb5cb4491c28564346e07146dbc2ffd6c78f01810817a8f06c6f45c66",
"0f3b5a264e6c1990e1091b275ea8a202d067a3ebc80c8b9a8184ccef02b61d1f",
"c001168ada02a958b3199f85bf6b2e1ec24... | 1 |
pubchem:743280 | O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[nH]n1-c1ccccc1 | c45046a09a2f985bcecc077fc498939dab96b318bb328279fb1b3e0d0dd63ab4 | [
"O=C(N/N=C/c1ccc(Cl)cc1)c1[nH]nc2c1CCCC2",
"Oc1ccccc1C=NNc1nccnc1Cl",
"O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCCCCC1",
"CCC(=O)NC(c1ccco1)c1cc(Br)c2cccnc2c1O",
"COc1ccc(Br)cc1CSC(=N)N",
"COc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC",
"CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12"
] | [
"bc3a8a242a606bc2ffa6f8857d1d07b90a4d4a3364eb0bdd85ac853ec74634e3",
"7c31d8369ac926708b93c469a5d794213eaaeea933d38ff5c21d839f289411d7",
"47c5a47ed93bf47ecf6e60c483350e756b54eee19ff700cb852942a18b4782eb",
"12435be0cbfca6c5061a70ae4f072f73c382e837867fc69b600996d327e9a214",
"b2db6379f34aae8a9accd91fc61545b1eb8... | 1 |
pubchem:743280 | Cc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1 | 4e43acc9eb5c50779ac895deebeeac5ff44fbfea204434938c351fd788564b29 | [
"O=C(N/N=C/c1ccc(Cl)cc1)c1[nH]nc2c1CCCC2",
"Oc1ccccc1C=NNc1nccnc1Cl",
"O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCCCCC1",
"CCC(=O)NC(c1ccco1)c1cc(Br)c2cccnc2c1O",
"COc1ccc(Br)cc1CSC(=N)N",
"COc1cc(CN(C(=S)NCC(=O)NC2CCCC2)C2CCCC2)cc(OC)c1OC",
"CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12"
] | [
"bc3a8a242a606bc2ffa6f8857d1d07b90a4d4a3364eb0bdd85ac853ec74634e3",
"7c31d8369ac926708b93c469a5d794213eaaeea933d38ff5c21d839f289411d7",
"47c5a47ed93bf47ecf6e60c483350e756b54eee19ff700cb852942a18b4782eb",
"12435be0cbfca6c5061a70ae4f072f73c382e837867fc69b600996d327e9a214",
"b2db6379f34aae8a9accd91fc61545b1eb8... | 1 |
pubchem:743280 | Cc1ccc(C)c(-n2c(-c3ccco3)n[nH]c2=S)c1 | 4e43acc9eb5c50779ac895deebeeac5ff44fbfea204434938c351fd788564b29 | [
"CC1(NC(=S)NCCO)CCS(=O)(=O)C1",
"CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1",
"CN=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1",
"O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2",
"O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)N1",
"Cc1ccc(C(C)NC(=S)NC2CCCCC2)cc... | [
"42b9b4f875fceeb2782b3b0ab7e6ce532088603cc3c1b0a9b2e6f2c5cfb98fe5",
"8b114742f22fc4594a1626097958a4059869767140615398959d42068e698616",
"0a28ef0c5d2b7cb0cf4d898cd9161815aa949e8e105e573254e4765f216c6aaa",
"b74049b53f95a7faedd43625fc592b1400e9f08858280a05d0baad7f3aeed073",
"38a9026699ee20cf977c67f3fd854b9b72e... | 1 |
pubchem:743280 | Cc1ccc(NC(=S)NNC(=O)c2cnccn2)cc1 | a592f70738bec041bed47161642b27218f8741b7677f1f755fe1d956c8476aab | [
"CC1(NC(=S)NCCO)CCS(=O)(=O)C1",
"CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1",
"CN=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1",
"O=C(N1CCOCC1)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2",
"COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2",
"O=C1NC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)N1",
"Cc1ccc(C(C)NC(=S)NC2CCCCC2)cc... | [
"42b9b4f875fceeb2782b3b0ab7e6ce532088603cc3c1b0a9b2e6f2c5cfb98fe5",
"8b114742f22fc4594a1626097958a4059869767140615398959d42068e698616",
"0a28ef0c5d2b7cb0cf4d898cd9161815aa949e8e105e573254e4765f216c6aaa",
"b74049b53f95a7faedd43625fc592b1400e9f08858280a05d0baad7f3aeed073",
"38a9026699ee20cf977c67f3fd854b9b72e... | 1 |
pubchem:743280 | Cc1ccc(NC(=S)NNC(=O)c2cnccn2)cc1 | a592f70738bec041bed47161642b27218f8741b7677f1f755fe1d956c8476aab | [
"N#CCC[C@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1",
"O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCOCC1",
"CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1",
"S=c1[nH]nc(Cc2ccc(Cl)cc2)o1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"CCCCNCc1nc(=O)c2ccccc2[nH]1",
"O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1"
] | [
"a3b74981dbd74554bf1c37518b1ab7020ed44a2df8ced27213e9e37c0ebf5030",
"cc6de932158f10c9c1925ff3ddfb004cee460f994b61645f4b061344fb8152f9",
"cf84f3e291bda4b532ab82ee9982fb07fe8900d94ee9c24dee312c3a96ab4282",
"ad6ae441401f71c8aab3287e4767f9b909686a7ecd176efe771ebd20f230d2db",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c... | 1 |
pubchem:743280 | COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1 | e1d6a9ce832e93d9f8c44859dd5beb71f6c16573c802e00854f52c3bbb071b83 | [
"N#CCC[C@H]1CC[C@]2(CCCN(C(=O)c3ccccc3)C2)O1",
"O=C(OCc1cn(Cc2ccc(F)c(F)c2)nn1)N1CCOCC1",
"CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1",
"S=c1[nH]nc(Cc2ccc(Cl)cc2)o1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"CCCCNCc1nc(=O)c2ccccc2[nH]1",
"O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1"
] | [
"a3b74981dbd74554bf1c37518b1ab7020ed44a2df8ced27213e9e37c0ebf5030",
"cc6de932158f10c9c1925ff3ddfb004cee460f994b61645f4b061344fb8152f9",
"cf84f3e291bda4b532ab82ee9982fb07fe8900d94ee9c24dee312c3a96ab4282",
"ad6ae441401f71c8aab3287e4767f9b909686a7ecd176efe771ebd20f230d2db",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c... | 1 |
pubchem:743280 | COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)c(OC)c1 | e1d6a9ce832e93d9f8c44859dd5beb71f6c16573c802e00854f52c3bbb071b83 | [
"N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1",
"COC(=O)c1cnn(-c2ccc(Cl)cc2)c1C=NNC(N)=S",
"O=C1NC(=S)N=C1Cc1ccccc1O",
"O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl",
"CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C",
"COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1",
"Oc1ccccc1C=NNC(=S)NC1CC2CCC1C2"
] | [
"3ed0c85b7d8916f0981576259d0cea1033fbb22841ed2d997d416f88b2b7d013",
"702c7db56fdb91eda4a8474cab3335e8ccc2bcc3814af63db9d01a56354b8ab4",
"2a78e01f7e473f8ebd54ffdcdb2eae5bb750e51d15e2c1c94c976a40584fc049",
"a41b2dd48e04c68ddb0b434d3496fb99aa65ebf932174c5288a13df036ec8ed2",
"6bcf7641c9cfe794bd9cbda6e8c747e1a3a... | 1 |
pubchem:743280 | Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1 | dd82d2aa06d07ab17a7e880bafe02addc641017c9f4281f2419ef869af5e418d | [
"N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1",
"COC(=O)c1cnn(-c2ccc(Cl)cc2)c1C=NNC(N)=S",
"O=C1NC(=S)N=C1Cc1ccccc1O",
"O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl",
"CC1CC(O)(CC(O)(c2ccccc2)c2ccccc2)C(C)CN1C",
"COc1cccc(-c2csc(N3CCN(C(=S)Nc4ccccc4)CC3)n2)c1",
"Oc1ccccc1C=NNC(=S)NC1CC2CCC1C2"
] | [
"3ed0c85b7d8916f0981576259d0cea1033fbb22841ed2d997d416f88b2b7d013",
"702c7db56fdb91eda4a8474cab3335e8ccc2bcc3814af63db9d01a56354b8ab4",
"2a78e01f7e473f8ebd54ffdcdb2eae5bb750e51d15e2c1c94c976a40584fc049",
"a41b2dd48e04c68ddb0b434d3496fb99aa65ebf932174c5288a13df036ec8ed2",
"6bcf7641c9cfe794bd9cbda6e8c747e1a3a... | 1 |
pubchem:743280 | Nc1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1 | dd82d2aa06d07ab17a7e880bafe02addc641017c9f4281f2419ef869af5e418d | [
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCC1CCCCN1C(=O)NC(Cc1ccccc1)C(=O)OC",
"O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1",
"CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2",
"CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N",
"COc1cccc(-c2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1",
"Oc1ccccc1C=Nn1c(C... | [
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"70603c6263ec114a0449dd47b54c89be5a5055931ae417ef34ad5fbe23b0a99b",
"4393ee98430eef393581a712d644378fde91ebf57f85e610b594c7d749fadfec",
"3e2e451aeadd1aae043bfce1f5e86012e62c4146c2a1ec01508b6e3b8bf0823d",
"046eed45be0a4f41eb5e7d23528a837bb32... | 1 |
pubchem:743280 | CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C | e385c3cb13527e6a343b5ffbcd7aa72bf2a88927800a5528b24375fb2555db6f | [
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCC1CCCCN1C(=O)NC(Cc1ccccc1)C(=O)OC",
"O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1",
"CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2",
"CNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N",
"COc1cccc(-c2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1",
"Oc1ccccc1C=Nn1c(C... | [
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"70603c6263ec114a0449dd47b54c89be5a5055931ae417ef34ad5fbe23b0a99b",
"4393ee98430eef393581a712d644378fde91ebf57f85e610b594c7d749fadfec",
"3e2e451aeadd1aae043bfce1f5e86012e62c4146c2a1ec01508b6e3b8bf0823d",
"046eed45be0a4f41eb5e7d23528a837bb32... | 1 |
pubchem:743280 | CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C | e385c3cb13527e6a343b5ffbcd7aa72bf2a88927800a5528b24375fb2555db6f | [
"CC1CC2(C)C(CCC3C2CCC2(C)C(OP(=O)(N4CC4)N4CC4)CCC32)CC1=O",
"COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1",
"S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1",
"CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O",
"CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2",
"Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1",
"CCOc1cc(C(=O)NC)cc(OCC)c1OCC"
] | [
"801c98fd79f36b504f0a074fe38b4d4f9ab756917c98437a3cbda3c360c92eb6",
"4a597f59ce2db99749dad065e1a403c6853af7b0707e7476cb93f0fd01df9c92",
"c1a5903e5cfc71b18a5644d2a5a70ddb319e516cc7c34a2e93f008704dcf103a",
"ac5baeece24483eecb3d83f74e694daeb6014da48945cc54cedef7a437e1d65b",
"f7f460c4fca926d2c5b1c89edb5a8da69a2... | 1 |
pubchem:743280 | Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 | 1fc557ff29dd256039a8d5a1d5c97dba9c1dc971fa3fd712e653b7aab89e51b9 | [
"CC1CC2(C)C(CCC3C2CCC2(C)C(OP(=O)(N4CC4)N4CC4)CCC32)CC1=O",
"COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1",
"S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1",
"CCCCCCCCCCOC(=O)C[N+](C)(C)CC1CCCCC1O",
"CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2",
"Cc1ccc(N2CN(Cc3ccco3)CNC2=S)c(C)c1",
"CCOc1cc(C(=O)NC)cc(OCC)c1OCC"
] | [
"801c98fd79f36b504f0a074fe38b4d4f9ab756917c98437a3cbda3c360c92eb6",
"4a597f59ce2db99749dad065e1a403c6853af7b0707e7476cb93f0fd01df9c92",
"c1a5903e5cfc71b18a5644d2a5a70ddb319e516cc7c34a2e93f008704dcf103a",
"ac5baeece24483eecb3d83f74e694daeb6014da48945cc54cedef7a437e1d65b",
"f7f460c4fca926d2c5b1c89edb5a8da69a2... | 1 |
pubchem:743280 | Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 | 1fc557ff29dd256039a8d5a1d5c97dba9c1dc971fa3fd712e653b7aab89e51b9 | [
"COc1ccccc1Cn1[nH]nnc1=S",
"c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1",
"CCC(C)C(NC(=O)N1CCCCC1)C(=O)OC",
"COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1",
"COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1",
"Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1",
"COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1... | [
"90d54fec24bdb9722afbc0b4bd6d1bfea262386c51d0343f59ccc6c03b14de6a",
"854b0aa75617f0c1d17b9e0b2e27e2a69ef37f75e1c3efb35c5bd6018aa0ca4a",
"8650937abbf5d580c3d2392a17102081fa1778a76494a87f1a9c70d3a480fa2c",
"ebd6974c68e02a293ae37fe42719dbb6f70de984dddfd3072be430dbd54fcfa3",
"ece82edc0eabc92886f760a34ca7ffd26f6... | 1 |
pubchem:743280 | C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21 | 21bd277e0e0b538f6bc854631538064f18f302bf4c94411ded25d2aefdb5b75c | [
"COc1ccccc1Cn1[nH]nnc1=S",
"c1ccc2[nH]c(SCc3cn4cccnc4n3)nc2c1",
"CCC(C)C(NC(=O)N1CCCCC1)C(=O)OC",
"COc1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1",
"COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccc4c(c3)OCO4)CC2)cc1",
"Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1",
"COc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)NCc2ccccn2)c(OC)c1... | [
"90d54fec24bdb9722afbc0b4bd6d1bfea262386c51d0343f59ccc6c03b14de6a",
"854b0aa75617f0c1d17b9e0b2e27e2a69ef37f75e1c3efb35c5bd6018aa0ca4a",
"8650937abbf5d580c3d2392a17102081fa1778a76494a87f1a9c70d3a480fa2c",
"ebd6974c68e02a293ae37fe42719dbb6f70de984dddfd3072be430dbd54fcfa3",
"ece82edc0eabc92886f760a34ca7ffd26f6... | 1 |
pubchem:743280 | C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21 | 21bd277e0e0b538f6bc854631538064f18f302bf4c94411ded25d2aefdb5b75c | [
"Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)s2)cc1",
"CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@@H](CCO)N(C(C)=O)C2",
"CCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C",
"Nc1ccc(NC(=O)c2cccs2)c(Cl)c1",
"CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1",
"CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1",
"NC(=... | [
"df37e13a698e0e1e2a6d63b222abc0a6ebb69905cebb8cf05c8c1bd8674071c5",
"a0ba0d4b2e6381736852d535bea1f7e91b12958c96e6f7d6e13b4ec70d00eb3e",
"c661ce95eee04d973068c59163e0ee4e5acd6aecfbfe14b6a2e872ba48d5537d",
"e3eb0de10b191fec4827391bb51dfde4bce15e60b88d9799ec9bc9683f3b802d",
"cb839aeb18d999e97f993313ffff71e7dc9... | 1 |
pubchem:743280 | CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21 | 259f8aaea08ef7cc8c6d96f5e483578aa4040f1929da031de4ba06fc6c53c7e4 | [
"Cc1ccc(Nc2nnc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)s2)cc1",
"CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@@H](CCO)N(C(C)=O)C2",
"CCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C",
"Nc1ccc(NC(=O)c2cccs2)c(Cl)c1",
"CCc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1",
"CCC(=O)Nc1ccc(C(=O)NCc2ccccn2)cc1",
"NC(=... | [
"df37e13a698e0e1e2a6d63b222abc0a6ebb69905cebb8cf05c8c1bd8674071c5",
"a0ba0d4b2e6381736852d535bea1f7e91b12958c96e6f7d6e13b4ec70d00eb3e",
"c661ce95eee04d973068c59163e0ee4e5acd6aecfbfe14b6a2e872ba48d5537d",
"e3eb0de10b191fec4827391bb51dfde4bce15e60b88d9799ec9bc9683f3b802d",
"cb839aeb18d999e97f993313ffff71e7dc9... | 1 |
pubchem:743280 | CCCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21 | 259f8aaea08ef7cc8c6d96f5e483578aa4040f1929da031de4ba06fc6c53c7e4 | [
"Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1",
"CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21",
"Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1",
"NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3",
"Clc1ccc(OCCCN2CCCCC2)c(Br)c1",
"S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1... | [
"14ddb2bb20ec3f968cbb79ee60a3f50c489889a4064ed1f2e1352322bad24009",
"154d580fef64e22acd3e75cf88c44af49ba68a9456f4d67e2c83297bb8cc2b30",
"a5f5251ef0032d118a22ef710c2dbdd766359c66dc1d2a328d61d06c5d419563",
"9785e01d71d908055b0c67d7b4f94641e16a5cfb06679f9598200073da7ff267",
"22f98a30e4b462d68a8477224a0bf1fb762... | 1 |
pubchem:743280 | O=C(NNC(=S)Nc1ccc(F)cc1)C1C[C@@H]1c1ccccc1 | fb54537c717eef839191699a3f8507f74f321bbabc1fb05b22da26282a883ca2 | [
"Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1",
"CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21",
"Cc1ccc(C)c(NC(=S)N2C3CCCC2CC(NC(=O)C2CC2)C3)c1",
"NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3",
"Clc1ccc(OCCCN2CCCCC2)c(Br)c1",
"S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1n[nH]c(=S)n1-c1... | [
"14ddb2bb20ec3f968cbb79ee60a3f50c489889a4064ed1f2e1352322bad24009",
"154d580fef64e22acd3e75cf88c44af49ba68a9456f4d67e2c83297bb8cc2b30",
"a5f5251ef0032d118a22ef710c2dbdd766359c66dc1d2a328d61d06c5d419563",
"9785e01d71d908055b0c67d7b4f94641e16a5cfb06679f9598200073da7ff267",
"22f98a30e4b462d68a8477224a0bf1fb762... | 1 |
pubchem:743280 | O=C(NNC(=S)Nc1ccc(F)cc1)C1C[C@@H]1c1ccccc1 | fb54537c717eef839191699a3f8507f74f321bbabc1fb05b22da26282a883ca2 | [
"COc1ccc(O)c(C=NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1",
"NC(c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1)c1ccccc1Cl",
"CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1",
"COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1",
"CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O",
"CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)... | [
"eb82803e136880c134d1e9f061068c94ab61758b55b0e9d251a71dda482da1d9",
"e91cb1261e1eeb58254a32f9d00e60200fad1eb96a4b040f16d4a9578a937f0c",
"cbd99f5330777d2303423dffe8ee2b50e8555631e35461a86ca84ea24b5833b3",
"99623bd393cce9562403f0253a142fc3f4291b9bc5b4084f723ac854c1878873",
"aa058fba19bc9d196aca4709c636eae3c0a... | 1 |
pubchem:743280 | COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccco2)cc1 | 2386b9f8b0ec9610ea624d5b7e9585986ca313b27eb3245a661491754f2943da | [
"COc1ccc(O)c(C=NNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1",
"NC(c1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1)c1ccccc1Cl",
"CC(Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1",
"COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1",
"CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=O)[nH]c1=O",
"CC12CCC(C(=O)NCCCN3CCOCC3)(C(Br)... | [
"eb82803e136880c134d1e9f061068c94ab61758b55b0e9d251a71dda482da1d9",
"e91cb1261e1eeb58254a32f9d00e60200fad1eb96a4b040f16d4a9578a937f0c",
"cbd99f5330777d2303423dffe8ee2b50e8555631e35461a86ca84ea24b5833b3",
"99623bd393cce9562403f0253a142fc3f4291b9bc5b4084f723ac854c1878873",
"aa058fba19bc9d196aca4709c636eae3c0a... | 1 |
pubchem:743280 | COc1ccc(C=CC(=O)NC(=S)NNC(=O)c2ccco2)cc1 | 2386b9f8b0ec9610ea624d5b7e9585986ca313b27eb3245a661491754f2943da | [
"O=C(CCSCCc1ccccn1)Nc1cc(F)ccc1F",
"N=C(N)SCc1ccccc1Cl",
"CC1CCCN(C(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1",
"COc1cc(OC)cc(-c2c(-c3cccs3)c3cc(-c4cccc5[nH]ccc45)ccc3n2C)c1",
"OC(COCc1ccc(Cl)cc1)CN1CCc2ccccc2C1",
"CC(C)c1onc(C(=O)N(C)Cc2ccccc2)c1[N+](=O)[O-]",
"COc1cc2cc(NC(C)=O)cc(NCc3ccccc3)c2cc1OC"
] | [
"f79282a3233ef9314bcde71314d9b1f4a2ff83e3022f1770bf792f5c9002390a",
"eae42182a3098afe560e740da605d2156604564d9bc903139599062674602c99",
"703309fdb8aac59256c46fb3aa9c324d6974eec5dc2c90efb2fc132d93203a7f",
"2f1d4574c8ccf80bf484122fb5fd8ffb367569bad9557264ec4b2f9229484a76",
"0c3d996b3560bff979850983b56aa008c99... | 1 |
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