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:871 | CCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1 | 143d0ab6516ba919768dee1dbbff8526a049571b704b4765144fd5dd514fb3ee | [
"CCOc1cc(/C=N\\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1",
"CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1",
"O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)NC1CCCCC1",
"CC1C(=O)N(c2ccc(S(=O)(=O)N(C)C)cc2)C1(/C=C/c1ccccc1)C(=O)NC1CCCC1",
"Cc1csc(NC(=O)c2cncc(Br)c2)n1",
"COc1cc(NC(=O)Cc2ccccc2)c(C... | [
"47b197e7e200a5a7bd5eaec82b578b9500f1accce7390b1d46e09a5209d796d7",
"c050fbbc4c8b0da2a8cc07475df9e71f620f9e7e25e2d35b0b4dffd156f604e0",
"275d0ed966a9cdfd22b26e9ce84da99f68f0a683f1ae140edf3c0788b4c5dd59",
"6e7a97fccbb2cda002d91d0c6f802b1e6df88b53391cc78ec195bf9c5794d47b",
"34bdb0297677d1908389eee9395c166b376... | 1 |
pubchem:871 | CCc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1 | 143d0ab6516ba919768dee1dbbff8526a049571b704b4765144fd5dd514fb3ee | [
"COC(=O)C1CCN(Cc2ccc(C)cc2)CC1",
"O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1",
"Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C",
"CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1",
"Cc1ccc(N=CC2Sc3ccccc3NC2=O)cc1",
"Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCCN4CCOCC4)c3nc12",
"C(=N/N1CCN(c2ccccn2)CC1)\\C1=C(N2CCOCC2)/C(=... | [
"9966bfce91a1ba08aed97b29ef57fc85dd326a7bb738fc3a2984b2c06938a34f",
"623e9b184b21e5d154f69afa63e0840301d53078ec40380803e4eb0b8115661c",
"4e0be9e768404d3490486e058a696f3ab27f60c2ac7a85d39aec8a82c408622b",
"0878deee98d01814c82848aca0eac94cee930967af4dbcc0f67f82a6f87e0547",
"35698b8f1a82d6982338642f7d89ada9289... | 1 |
pubchem:871 | Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 | 313c13968913cfea4bcd55dc269df37aa0ce9f89967e248df88eb5bb51a590c6 | [
"COC(=O)C1CCN(Cc2ccc(C)cc2)CC1",
"O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1",
"Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C",
"CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1",
"Cc1ccc(N=CC2Sc3ccccc3NC2=O)cc1",
"Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCCN4CCOCC4)c3nc12",
"C(=N/N1CCN(c2ccccn2)CC1)\\C1=C(N2CCOCC2)/C(=... | [
"9966bfce91a1ba08aed97b29ef57fc85dd326a7bb738fc3a2984b2c06938a34f",
"623e9b184b21e5d154f69afa63e0840301d53078ec40380803e4eb0b8115661c",
"4e0be9e768404d3490486e058a696f3ab27f60c2ac7a85d39aec8a82c408622b",
"0878deee98d01814c82848aca0eac94cee930967af4dbcc0f67f82a6f87e0547",
"35698b8f1a82d6982338642f7d89ada9289... | 1 |
pubchem:871 | Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 | 313c13968913cfea4bcd55dc269df37aa0ce9f89967e248df88eb5bb51a590c6 | [
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C",
"O=C(NCCO)c1cc2ccccc2cc1O",
"CCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1",
"CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N",
"CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC(C)CC)nc32)cc1",
"Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1"
] | [
"1d0ef4b98070fe41c937cfdd34fd84c5fb4d01ef3df05db3407d8bee81f80fb1",
"4b031729fea47f30f6167f3934f9b797cfb91817330dd86440cca52f03919410",
"7a5f415a2e5e4bef95b5bfd42b56f46083774c8447dcb8d4233f6600441d2819",
"527049fa2f6da732a7cccbab826dcdfd6cc4791bb304eb267e320f7545c01ee1",
"8b283112418cdc8d48cf87c088336be329e... | 1 |
pubchem:871 | COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC | 28542691c38facb8b712020a88f5cf825c571c16eccad4602acdba07df8f993e | [
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C",
"O=C(NCCO)c1cc2ccccc2cc1O",
"CCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1",
"CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N",
"CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC(C)CC)nc32)cc1",
"Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1"
] | [
"1d0ef4b98070fe41c937cfdd34fd84c5fb4d01ef3df05db3407d8bee81f80fb1",
"4b031729fea47f30f6167f3934f9b797cfb91817330dd86440cca52f03919410",
"7a5f415a2e5e4bef95b5bfd42b56f46083774c8447dcb8d4233f6600441d2819",
"527049fa2f6da732a7cccbab826dcdfd6cc4791bb304eb267e320f7545c01ee1",
"8b283112418cdc8d48cf87c088336be329e... | 1 |
pubchem:871 | COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC | 28542691c38facb8b712020a88f5cf825c571c16eccad4602acdba07df8f993e | [
"COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1",
"Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1",
"CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c2c1",
"COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1",
"CC(C)C1C(C#N)C(=N)SC(=N)C1C#N",
"Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12"
] | [
"00d7984f876e2fe63987c80b1abae8548d6c3f78952c240de5211f242decfc79",
"df3bfaf26039c07a54e717b09b92a3f7ea65cae0feb585987b442f17b5abca2c",
"df85bb1da2584b8269d26106286535d770d64f842a81ba48ee90ed25433da561",
"b26ce3ed02f8fec0bae65c00755d4772038c5879d16b1b90ecd32e3af09f7c45",
"ba76d2d1f17210308eb3b0f4197f8668f0e... | 1 |
pubchem:871 | Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1 | 5c75cc02f21c3d488b352a2058f63f8c7e6caac3a35d42d0fa76e34850efe4d9 | [
"COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1",
"Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1",
"CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c2c1",
"COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1",
"CC(C)C1C(C#N)C(=N)SC(=N)C1C#N",
"Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12"
] | [
"00d7984f876e2fe63987c80b1abae8548d6c3f78952c240de5211f242decfc79",
"df3bfaf26039c07a54e717b09b92a3f7ea65cae0feb585987b442f17b5abca2c",
"df85bb1da2584b8269d26106286535d770d64f842a81ba48ee90ed25433da561",
"b26ce3ed02f8fec0bae65c00755d4772038c5879d16b1b90ecd32e3af09f7c45",
"ba76d2d1f17210308eb3b0f4197f8668f0e... | 1 |
pubchem:871 | Cc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1 | 5c75cc02f21c3d488b352a2058f63f8c7e6caac3a35d42d0fa76e34850efe4d9 | [
"COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC",
"CC1CCCc2sc3ncn(N)c(=N)c3c21",
"O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2",
"COC(=O)C(CCSC)NC(=O)Nc1ccc(OC)cc1",
"CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1",
"CC(C)CNC(=O)/C=C/c1cccs1",
"COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1"
] | [
"2050a330bc63e122ffb36d4b62c98e7a69462dcb12168aeb83cb40e58448de74",
"a8a67cc5aa1a2852e373da6db3c055ee3bea175201ecfb910af7c851259d53cb",
"f2b5b8be5a62231869231d8f5157b3a3d7fe654f06e985a09352d4e3a6b9e174",
"d8abd3fc7358610d3421c18e943aa2b89b73ba961593c9f418cc1afc9cac62d3",
"bb8400a9092656251b25c5de2e5a29c8ec9... | 1 |
pubchem:871 | Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O | 331a5545c201949c3e0cfed78f44a0ba3926e2183b4ee1d686d654f47e5dbf8c | [
"COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC",
"CC1CCCc2sc3ncn(N)c(=N)c3c21",
"O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2",
"COC(=O)C(CCSC)NC(=O)Nc1ccc(OC)cc1",
"CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1",
"CC(C)CNC(=O)/C=C/c1cccs1",
"COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1"
] | [
"2050a330bc63e122ffb36d4b62c98e7a69462dcb12168aeb83cb40e58448de74",
"a8a67cc5aa1a2852e373da6db3c055ee3bea175201ecfb910af7c851259d53cb",
"f2b5b8be5a62231869231d8f5157b3a3d7fe654f06e985a09352d4e3a6b9e174",
"d8abd3fc7358610d3421c18e943aa2b89b73ba961593c9f418cc1afc9cac62d3",
"bb8400a9092656251b25c5de2e5a29c8ec9... | 1 |
pubchem:871 | Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O | 331a5545c201949c3e0cfed78f44a0ba3926e2183b4ee1d686d654f47e5dbf8c | [
"O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1",
"CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1",
"COc1ccccc1N1CCN(C(=O)CC2NC3CCCCC3NC2=O)CC1",
"COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1",
"COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1",
"CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1",
"CN(C=[N+](C)C)c1cccc2c1C(=O... | [
"23fdd27f73411f22117f4537dd73f31f9cba4574cffae84a2a3b45dd48835e70",
"bff27763b81831e796e1f50758360694c177f128ad3c39ddd5642ce590741a0f",
"fade3dcfc0931d5aeb6f5fa2feea88f631eb850bf23a2436e6d0ffff978c55af",
"dcd364955d9a2ca31888c5f74c93903609498993c3b7e0aff270820ff2864cb8",
"b3afbb1304dc1be5b993610ad0ef076a3a6... | 1 |
pubchem:871 | Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3 | 1197103f5cfcb28e1a21e26124feb7a0f7549391cf71abe0cd07535b6ef9c497 | [
"O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1",
"CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1",
"COc1ccccc1N1CCN(C(=O)CC2NC3CCCCC3NC2=O)CC1",
"COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1",
"COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1",
"CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1",
"CN(C=[N+](C)C)c1cccc2c1C(=O... | [
"23fdd27f73411f22117f4537dd73f31f9cba4574cffae84a2a3b45dd48835e70",
"bff27763b81831e796e1f50758360694c177f128ad3c39ddd5642ce590741a0f",
"fade3dcfc0931d5aeb6f5fa2feea88f631eb850bf23a2436e6d0ffff978c55af",
"dcd364955d9a2ca31888c5f74c93903609498993c3b7e0aff270820ff2864cb8",
"b3afbb1304dc1be5b993610ad0ef076a3a6... | 1 |
pubchem:871 | Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3 | 1197103f5cfcb28e1a21e26124feb7a0f7549391cf71abe0cd07535b6ef9c497 | [
"CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1",
"COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1",
"Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1",
"CCc1c(C)nc2ccc(Br)cc2c1Cl",
"COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC",
"Nn1c(COc2ccccc2)nnc1SCC(=O)O",
"COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc... | [
"795901737a90ac1409eb587d8cd929ed7d0be24dafc3161f36ebd91f6017eaa1",
"d50c3f8826a85ee354180c7ae9fb06bdcc6cd56dc615cc78c8f5992323f44522",
"e2156c1af4b3fd47f8137fb6205ad6e1540f66a84f35dfd068c696f543e2dbbd",
"c0a72934eb7fd5c7f35d40efb47adf7b5066dd96a4d48c1d1cdd6afaf18e3dc1",
"cc3495d9da458a27cb1fdaeb38981a4c4a5... | 1 |
pubchem:871 | CC(Sc1c[nH]c2ccccc12)C(=O)O | c7e95d8409496b4c5674d418b123f0a1a5b18dd3676b50edfaa83f670b6aeca9 | [
"CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1",
"COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1",
"Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1",
"CCc1c(C)nc2ccc(Br)cc2c1Cl",
"COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC",
"Nn1c(COc2ccccc2)nnc1SCC(=O)O",
"COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc... | [
"795901737a90ac1409eb587d8cd929ed7d0be24dafc3161f36ebd91f6017eaa1",
"d50c3f8826a85ee354180c7ae9fb06bdcc6cd56dc615cc78c8f5992323f44522",
"e2156c1af4b3fd47f8137fb6205ad6e1540f66a84f35dfd068c696f543e2dbbd",
"c0a72934eb7fd5c7f35d40efb47adf7b5066dd96a4d48c1d1cdd6afaf18e3dc1",
"cc3495d9da458a27cb1fdaeb38981a4c4a5... | 1 |
pubchem:871 | CC(Sc1c[nH]c2ccccc12)C(=O)O | c7e95d8409496b4c5674d418b123f0a1a5b18dd3676b50edfaa83f670b6aeca9 | [
"CC(C)N=C1SCC(C)(C=NO)S1",
"CN(/C=C/C(=C\\C=[N+](C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1",
"Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1",
"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1",
"CN1/C(=C\\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21",
"Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N... | [
"3fb73c4224d1bc5a18e08141efbcf083f5402db39f6d1f20b9c3e3080af6be96",
"497b9f8368620b6e67e0ede0b5db3515aed6253155fbf7f60e144a23195ef622",
"9f89b8461d735496dcc33c39b205c39406ff5175650469728cc9cf472319f3b3",
"582db14be43c80027f82f0f7dd2c2647a4ca2b62b704f4bccf42d2b126316cd7",
"84eca4f2183df9d72e1c76c6fbd7e9251b4... | 1 |
pubchem:871 | Oc1ccc(Cl)cc1-c1cc(-c2ccco2)[nH]n1 | 5fb4321c866c5436eecf8879a0c76a52d6f4146bd1780c1bf05bc2bf1bb65f60 | [
"CC(C)N=C1SCC(C)(C=NO)S1",
"CN(/C=C/C(=C\\C=[N+](C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1",
"Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1",
"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1",
"CN1/C(=C\\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21",
"Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N... | [
"3fb73c4224d1bc5a18e08141efbcf083f5402db39f6d1f20b9c3e3080af6be96",
"497b9f8368620b6e67e0ede0b5db3515aed6253155fbf7f60e144a23195ef622",
"9f89b8461d735496dcc33c39b205c39406ff5175650469728cc9cf472319f3b3",
"582db14be43c80027f82f0f7dd2c2647a4ca2b62b704f4bccf42d2b126316cd7",
"84eca4f2183df9d72e1c76c6fbd7e9251b4... | 1 |
pubchem:871 | Oc1ccc(Cl)cc1-c1cc(-c2ccco2)[nH]n1 | 5fb4321c866c5436eecf8879a0c76a52d6f4146bd1780c1bf05bc2bf1bb65f60 | [
"O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1",
"CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1",
"O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1",
"CC1=CC(C)(C)N2C(=O)C3(C4=C(CC(C)(C)CC4=O)OC(=N)C3C#N)c3cc(C)cc1c32",
"CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)... | [
"4aba88eccf88e75c6af64ca358696283052b2af2a8f007c7711e8e6d15cc4d2f",
"b5a8bc11cadf3918a20b1e7a1f0e91970c5418da96ceef8d2a32eb9fa509bb62",
"2aedd6bdb3b6bf667a6d00d11d8d386433b5648539c6c7e7a63ab6d356cee698",
"e0a8e2f47bf8702f1181e531cb6b010b41d7f2dac8af1917726a62966a1d0bd0",
"92adac55310daa6382372de86e5d06f0255... | 1 |
pubchem:871 | Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12 | 973fa96f7c0487424437c738b64f28ed0ebe57e7e2640e6208b7b59d3bcc6b63 | [
"O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1",
"CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1",
"O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1",
"CC1=CC(C)(C)N2C(=O)C3(C4=C(CC(C)(C)CC4=O)OC(=N)C3C#N)c3cc(C)cc1c32",
"CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)... | [
"4aba88eccf88e75c6af64ca358696283052b2af2a8f007c7711e8e6d15cc4d2f",
"b5a8bc11cadf3918a20b1e7a1f0e91970c5418da96ceef8d2a32eb9fa509bb62",
"2aedd6bdb3b6bf667a6d00d11d8d386433b5648539c6c7e7a63ab6d356cee698",
"e0a8e2f47bf8702f1181e531cb6b010b41d7f2dac8af1917726a62966a1d0bd0",
"92adac55310daa6382372de86e5d06f0255... | 1 |
pubchem:871 | Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12 | 973fa96f7c0487424437c738b64f28ed0ebe57e7e2640e6208b7b59d3bcc6b63 | [
"CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1",
"CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2",
"COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2",
"CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1",
"C=CCN1C(=O)OC2(CCCCC2)C1(C)O",
"CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1",
"Cc1ccc2c(c1)N(C(=O)N... | [
"abaf16afe8fff5bb856d62e8990cb65065213ea19f7411a8a81cce350dcb7d5d",
"dda507df5e2afffd29301420047d87030cdf9eebd6d5c39f2c32663ece4b546c",
"268026c8f09e72f4fe7ac4ce4ced88fc256fdc290ea41e52cb59161a3914a81e",
"c03c2f5d4e5d7865977cd51a8f8bf1f0e5f92468b79ff88490129da8c8b027b0",
"33af5bce3fa483c3f1e73f0a057d6d2da81... | 1 |
pubchem:871 | c1ccc2c(c1)ncc1cccn12 | 6b56521b2969064385d7820dfed38ae86ffe9a3e64d3390800d231f52e7e62ce | [
"CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1",
"CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2",
"COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2",
"CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1",
"C=CCN1C(=O)OC2(CCCCC2)C1(C)O",
"CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1",
"Cc1ccc2c(c1)N(C(=O)N... | [
"abaf16afe8fff5bb856d62e8990cb65065213ea19f7411a8a81cce350dcb7d5d",
"dda507df5e2afffd29301420047d87030cdf9eebd6d5c39f2c32663ece4b546c",
"268026c8f09e72f4fe7ac4ce4ced88fc256fdc290ea41e52cb59161a3914a81e",
"c03c2f5d4e5d7865977cd51a8f8bf1f0e5f92468b79ff88490129da8c8b027b0",
"33af5bce3fa483c3f1e73f0a057d6d2da81... | 1 |
pubchem:871 | c1ccc2c(c1)ncc1cccn12 | 6b56521b2969064385d7820dfed38ae86ffe9a3e64d3390800d231f52e7e62ce | [
"COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC",
"O=C1c2ccccc2C(=O)N1c1cccc2cccnc12",
"COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12",
"O=C(c1ccc2c(c1)ncn2C1CCCCCC1)N1CCC2(CC1)OCCO2",
"CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1",
"COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1",
"Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O... | [
"b67982c5263a5fef5b8e019e0dcfdc66c4e97266d2797c77f262e6872256e7ef",
"2b0ef54a7a04bffa7a0347b98040f68cd4d01965763c126a9cf6fb487ec7b3c6",
"df3dc4d2ae386f9af4821715e1e65525d1a7482896489f6b374c1459071c3e3b",
"0a60f5ac3578bc2c1ea34963e6ba221f44f2bbcee6b0c30495bcc9931242f81f",
"75219ea3cb8b0cca49793e151f10104eb11... | 1 |
pubchem:871 | O=C(CN1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12 | 37c1825424c4e835d5957a589176ee97650ca8443afa5020c437b724537a4850 | [
"COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC",
"O=C1c2ccccc2C(=O)N1c1cccc2cccnc12",
"COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12",
"O=C(c1ccc2c(c1)ncn2C1CCCCCC1)N1CCC2(CC1)OCCO2",
"CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1",
"COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1",
"Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O... | [
"b67982c5263a5fef5b8e019e0dcfdc66c4e97266d2797c77f262e6872256e7ef",
"2b0ef54a7a04bffa7a0347b98040f68cd4d01965763c126a9cf6fb487ec7b3c6",
"df3dc4d2ae386f9af4821715e1e65525d1a7482896489f6b374c1459071c3e3b",
"0a60f5ac3578bc2c1ea34963e6ba221f44f2bbcee6b0c30495bcc9931242f81f",
"75219ea3cb8b0cca49793e151f10104eb11... | 1 |
pubchem:871 | O=C(CN1CCC2(CC1)OCCO2)c1c[nH]c2ccccc12 | 37c1825424c4e835d5957a589176ee97650ca8443afa5020c437b724537a4850 | [
"COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1",
"S=c1[nH]nc(Cc2cccc3ccccc23)o1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1",
"COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1",
"C[N+]12CN3CN(CN(C3)C1)C2",
"CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12",
"COc1ccc(CC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1"
] | [
"506ddce9d6a4981152372679a381879662bac6c78e47937b5fdc9b64cca3f666",
"b1de40a371cf24c5584ce06357ba7a87760a95f77744dea92f7bbcbf069eb4ed",
"0d37ef7b9e81df9a49ed45ff6aeb2193e5f0b6c93270bd8b2cb769a71697dfdd",
"41e7f0ce4138314617e5f01f808147ce0aafa261c9da3c8af887ba8da71b6959",
"5e1f4ac3993caf0841426ecae01383ab5c9... | 1 |
pubchem:871 | Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21 | 877c3bdf107a8283979f473fb3d5d34ff44361b69f3e0725369d5e71eb4df587 | [
"COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1",
"S=c1[nH]nc(Cc2cccc3ccccc23)o1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1",
"COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1",
"C[N+]12CN3CN(CN(C3)C1)C2",
"CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12",
"COc1ccc(CC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1"
] | [
"506ddce9d6a4981152372679a381879662bac6c78e47937b5fdc9b64cca3f666",
"b1de40a371cf24c5584ce06357ba7a87760a95f77744dea92f7bbcbf069eb4ed",
"0d37ef7b9e81df9a49ed45ff6aeb2193e5f0b6c93270bd8b2cb769a71697dfdd",
"41e7f0ce4138314617e5f01f808147ce0aafa261c9da3c8af887ba8da71b6959",
"5e1f4ac3993caf0841426ecae01383ab5c9... | 1 |
pubchem:871 | Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21 | 877c3bdf107a8283979f473fb3d5d34ff44361b69f3e0725369d5e71eb4df587 | [
"O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(=O)C1C(c1ccccn1)N2",
"Cc1n[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1=O",
"Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1",
"CCCC1(CCC)C(=O)N=C(Nc2ccccc2)NC1=O",
"CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc(OCC)c1OCC",
"O=C(COc1cccnc1[N+](=O)[O-])NCc1ccco1",
"CCC1(CC)NC(=O)N(CC(=O... | [
"98ee29657d09e7e6094cb2eff52dbbb39c8987c916e4728fc155d3fefe05697f",
"ecedc1ff64ad8d9c5ae1089a4a3e52ba237df1869420f65a559b5f0217bfc195",
"5afdbfa128fceacf30acfbe04dba305c20f84112a47a16a11723613ebbd08928",
"cefb24b86f2ef531e83d1bad3814d361a2d8437bb8fd846fef09c4642e6778c0",
"210454bf83eef695a185a6801f56e6b862a... | 1 |
pubchem:871 | COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c1 | 480ce74ee33dbc45e7d4bad53479064e6a9e8be5243a43bbd2cfa9587940f5a9 | [
"O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(=O)C1C(c1ccccn1)N2",
"Cc1n[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1=O",
"Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1",
"CCCC1(CCC)C(=O)N=C(Nc2ccccc2)NC1=O",
"CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc(OCC)c1OCC",
"O=C(COc1cccnc1[N+](=O)[O-])NCc1ccco1",
"CCC1(CC)NC(=O)N(CC(=O... | [
"98ee29657d09e7e6094cb2eff52dbbb39c8987c916e4728fc155d3fefe05697f",
"ecedc1ff64ad8d9c5ae1089a4a3e52ba237df1869420f65a559b5f0217bfc195",
"5afdbfa128fceacf30acfbe04dba305c20f84112a47a16a11723613ebbd08928",
"cefb24b86f2ef531e83d1bad3814d361a2d8437bb8fd846fef09c4642e6778c0",
"210454bf83eef695a185a6801f56e6b862a... | 1 |
pubchem:871 | COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c1 | 480ce74ee33dbc45e7d4bad53479064e6a9e8be5243a43bbd2cfa9587940f5a9 | [
"Cc1cc(C)nc(-n2c(Nc3ccccc3)cc(=O)c3c(C)n(-c4ccccc4)c(=O)nc32)n1",
"Cn1c(O)c(NNC(=O)C=NC(=O)c2ccco2)c2ccccc21",
"O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1",
"COc1cc(OC)cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2ccno2)c1",
"Cc1ccc(-n2c(-c3c(-c4ccccc4)noc3C)n[nH]c2=S)cc1",
"O=C(c1ccc(-n2... | [
"1e6cb799661178ef9b5058476a472cd78c97418f586b22e612d0c61c9039f453",
"52609bda15f31a90a24c8e17feb1e0cd60532778c03127eb7414d8c31a9eb730",
"8d2115fa24ecc03fc2af51a357f4c181db5f4c28f48c17603ac7115b1bdd87b1",
"b1529d664461aa9580ef4c951a204178a02a3ca59dc31d8f2978933abee35ffe",
"e40aa511dc590b3273f583a3b148aae808c... | 1 |
pubchem:871 | Nc1nc(-c2ccccc2)nc(-c2ccccc2O)n1 | 3f6524d587c5d81f04d0b06a4d4b7c57f8f39961f3c068ea62c67c58b1bfbc12 | [
"Cc1cc(C)nc(-n2c(Nc3ccccc3)cc(=O)c3c(C)n(-c4ccccc4)c(=O)nc32)n1",
"Cn1c(O)c(NNC(=O)C=NC(=O)c2ccco2)c2ccccc21",
"O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCc2ccccc2C1",
"COc1cc(OC)cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2ccno2)c1",
"Cc1ccc(-n2c(-c3c(-c4ccccc4)noc3C)n[nH]c2=S)cc1",
"O=C(c1ccc(-n2... | [
"1e6cb799661178ef9b5058476a472cd78c97418f586b22e612d0c61c9039f453",
"52609bda15f31a90a24c8e17feb1e0cd60532778c03127eb7414d8c31a9eb730",
"8d2115fa24ecc03fc2af51a357f4c181db5f4c28f48c17603ac7115b1bdd87b1",
"b1529d664461aa9580ef4c951a204178a02a3ca59dc31d8f2978933abee35ffe",
"e40aa511dc590b3273f583a3b148aae808c... | 1 |
pubchem:871 | Nc1nc(-c2ccccc2)nc(-c2ccccc2O)n1 | 3f6524d587c5d81f04d0b06a4d4b7c57f8f39961f3c068ea62c67c58b1bfbc12 | [
"c1ccn2cc(CSc3nnc4ccccn34)nc2c1",
"O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1",
"COc1ccccc1CCc1nnc(CCC(=O)NCCOc2cccnc2)o1",
"COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C",
"CCn1c2ccccc2c2cc(CNCc3ccc(OC)cc3OC)ccc21",
"CCOC(=O)C1(c2nc(N)cs2)COC(=O)C1",
"O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)s1"
] | [
"ca5c6f34dba33e83d361734cc54001746e1f1c19cb5a8298fa98f86518bb6310",
"c9fdb2823e1c7196baeb6ab357f220867b59762e3e02c4573e9f6a70e5684df2",
"162c1f8efd94f98fe1c8a9f12a2b046d822adfeb1ae9188f0ce3d0e8ac748fe1",
"7af056cfa8c5311d2812c207e7a5bd228ec5923ca31028834a8520ebbdd1ed6e",
"a54924aeba62af914942599ae4b84dd2116... | 1 |
pubchem:871 | Cc1c(C(=O)/C=C/c2cccs2)oc2ccc(F)cc12 | f1dda8993e69033b233713742e00f2a47f3201f317a2a4156fbda8458a2d4679 | [
"c1ccn2cc(CSc3nnc4ccccn34)nc2c1",
"O=C(COC(=O)CNC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1",
"COc1ccccc1CCc1nnc(CCC(=O)NCCOc2cccnc2)o1",
"COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C",
"CCn1c2ccccc2c2cc(CNCc3ccc(OC)cc3OC)ccc21",
"CCOC(=O)C1(c2nc(N)cs2)COC(=O)C1",
"O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)s1"
] | [
"ca5c6f34dba33e83d361734cc54001746e1f1c19cb5a8298fa98f86518bb6310",
"c9fdb2823e1c7196baeb6ab357f220867b59762e3e02c4573e9f6a70e5684df2",
"162c1f8efd94f98fe1c8a9f12a2b046d822adfeb1ae9188f0ce3d0e8ac748fe1",
"7af056cfa8c5311d2812c207e7a5bd228ec5923ca31028834a8520ebbdd1ed6e",
"a54924aeba62af914942599ae4b84dd2116... | 1 |
pubchem:871 | Cc1c(C(=O)/C=C/c2cccs2)oc2ccc(F)cc12 | f1dda8993e69033b233713742e00f2a47f3201f317a2a4156fbda8458a2d4679 | [
"COc1ccc(-n2c(O)cc(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)c2O)cc1",
"CCc1c(C(=O)NCc2cnn(C)c2)csc1C",
"O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)CC3c3ccc(F)cc3)SC2=N1",
"CCOc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1",
"Clc1ccc(-c2[nH]nc3c2CCC3)cc1Cl",
"COC(=O)C1C(=N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1",
"CCNS(=O)(=O)... | [
"2d5e619b07a0a40e3be26816823cc547dd0ac2fb056412bfe12506b5126071a2",
"4daf5dee3f36c4954cccee0b9d48abcddc2cf6ca3f9c23552b6f053109dd6354",
"1561755e2bd9525924bbe343357de5406e10001d470f947919661295974fdf65",
"84f0af6bb39ca891ec1f7b2eb98ac23f229284f269ae49952f9f7a25263d7cf4",
"b88ed7da174ba1f381d4108fb40e2352ad3... | 1 |
pubchem:871 | Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 | 23768704bc8e6221fb4adbcc56934e984264051595c78504128173c01153b814 | [
"COc1ccc(-n2c(O)cc(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)c2O)cc1",
"CCc1c(C(=O)NCc2cnn(C)c2)csc1C",
"O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)CC3c3ccc(F)cc3)SC2=N1",
"CCOc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1",
"Clc1ccc(-c2[nH]nc3c2CCC3)cc1Cl",
"COC(=O)C1C(=N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1",
"CCNS(=O)(=O)... | [
"2d5e619b07a0a40e3be26816823cc547dd0ac2fb056412bfe12506b5126071a2",
"4daf5dee3f36c4954cccee0b9d48abcddc2cf6ca3f9c23552b6f053109dd6354",
"1561755e2bd9525924bbe343357de5406e10001d470f947919661295974fdf65",
"84f0af6bb39ca891ec1f7b2eb98ac23f229284f269ae49952f9f7a25263d7cf4",
"b88ed7da174ba1f381d4108fb40e2352ad3... | 1 |
pubchem:871 | Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 | 23768704bc8e6221fb4adbcc56934e984264051595c78504128173c01153b814 | [
"Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C",
"CN(C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)C1CCOCC1",
"O=[N+]([O-])c1ccc(-c2cnc(=NO)[nH]c2)cc1",
"Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2",
"CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1",
"CN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(C(=O)O)cc1",
"CCn1c(O)c(N=NC(=S)N... | [
"43cf1a76599397510f10a6600b11e5a7ffd55dfeb9f174220bdf26b32ebbb70d",
"318ad19d97016847bd71dfac7a075a082af83ff48c7bb6c9a8147be8be39c0b9",
"e700033e0681a1cd3085715eb2b00555bb76ab8d096e59d4e93000698536e33d",
"07f55873cd5c6138b04b2ea69fcffcd3ff352f173b246ecbc025c31c697d9c11",
"f841a50cb24ca0e7ea8a82b7a3f557338bb... | 1 |
pubchem:871 | CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21 | 821c1d53daf2783bffa8e3441725fc58131d997fac8e2b8ea2092f4e9991852e | [
"Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CCc2ccccc2-3)c1C",
"CN(C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)C1CCOCC1",
"O=[N+]([O-])c1ccc(-c2cnc(=NO)[nH]c2)cc1",
"Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2",
"CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1",
"CN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(C(=O)O)cc1",
"CCn1c(O)c(N=NC(=S)N... | [
"43cf1a76599397510f10a6600b11e5a7ffd55dfeb9f174220bdf26b32ebbb70d",
"318ad19d97016847bd71dfac7a075a082af83ff48c7bb6c9a8147be8be39c0b9",
"e700033e0681a1cd3085715eb2b00555bb76ab8d096e59d4e93000698536e33d",
"07f55873cd5c6138b04b2ea69fcffcd3ff352f173b246ecbc025c31c697d9c11",
"f841a50cb24ca0e7ea8a82b7a3f557338bb... | 1 |
pubchem:871 | CC(=O)n1cc(C(C[N+](=O)[O-])SCCN)c2ccccc21 | 821c1d53daf2783bffa8e3441725fc58131d997fac8e2b8ea2092f4e9991852e | [
"CCC(=O)Nc1cccc2ccccc12",
"COc1cccc(C(=O)NCCn2ccc3ccccc32)c1",
"COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1",
"CCOC(=O)CSc1nc(=O)n2ccc(C)cc2n1",
"O=C(CSCc1ccc(Cl)cc1)NCCSCc1ccco1",
"O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCOCC1",
"CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl"
] | [
"505664d4bee209b40826844f80d78a823e9e8ed26d317796ffa697c9ad461d1e",
"9e57b6a29ce25db2c37321f5b78c305d76de73811801ac8a7c06133e84b8a836",
"4ef63e4609daef771963deb4e81b72d9a400a24608369a55d77ceffc78cbe5a6",
"ac76bfbbbe35b5fd313e81a5127b446024a10c357197b154f247a1b5ae0e79c1",
"bc6fb62f5ca6f7ca243a2838a9e6ddb8793... | 1 |
pubchem:871 | C=c1c(=Cc2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2O)cc(C)n1C | f46ef0249c52a3d1dee1af935bd5df0d02478abc44128933e551439fe7dddd1f | [
"CCC(=O)Nc1cccc2ccccc12",
"COc1cccc(C(=O)NCCn2ccc3ccccc32)c1",
"COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)CC2c2ccco2)cc1",
"CCOC(=O)CSc1nc(=O)n2ccc(C)cc2n1",
"O=C(CSCc1ccc(Cl)cc1)NCCSCc1ccco1",
"O=C(CP(=O)(c1ccccc1)c1ccccc1)N1CCOCC1",
"CC(C)(C)NC(=O)CCc1ncc(C(F)(F)F)cc1Cl"
] | [
"505664d4bee209b40826844f80d78a823e9e8ed26d317796ffa697c9ad461d1e",
"9e57b6a29ce25db2c37321f5b78c305d76de73811801ac8a7c06133e84b8a836",
"4ef63e4609daef771963deb4e81b72d9a400a24608369a55d77ceffc78cbe5a6",
"ac76bfbbbe35b5fd313e81a5127b446024a10c357197b154f247a1b5ae0e79c1",
"bc6fb62f5ca6f7ca243a2838a9e6ddb8793... | 1 |
pubchem:871 | C=c1c(=Cc2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2O)cc(C)n1C | f46ef0249c52a3d1dee1af935bd5df0d02478abc44128933e551439fe7dddd1f | [
"CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1",
"O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1",
"C/C=C/COc1nc2c(c(=O)n(C)c(=O)n2C)n1C",
"CCC(=O)Nc1nnc(-c2ccccn2)o1",
"CC(=O)C(=NNc1ccccc1)N1CCOCC1",
"COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12",
"COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1"
] | [
"f4759140d058f357440f4bf77661e9180180058ef47298304a01f9817ac57bfa",
"b51cb87f72ee4f6e87b5f12aadcdfb68eb1c5447a68c02be48d5df19ff702380",
"f9498202536ef290f680d9ec5dc08eba622d83f0865e97daa8eafee9c16c2331",
"be50dbfe5cc5d6ce6ab5ccc688d7fc566813b484fd53d99e841d10c668403bb2",
"7d18d02b0afbb2988b78005a23f527605c7... | 1 |
pubchem:871 | CCCCOP(=O)(OCCCC)C1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 | 987caa03092bbf6b5149a9ca6654641cf915eb66eeb029f2faf1fcef43e58471 | [
"CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1",
"O=C(O)C1(NS(=O)(=O)c2ccc(F)c(Cl)c2)CCCCC1",
"C/C=C/COc1nc2c(c(=O)n(C)c(=O)n2C)n1C",
"CCC(=O)Nc1nnc(-c2ccccn2)o1",
"CC(=O)C(=NNc1ccccc1)N1CCOCC1",
"COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12",
"COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1"
] | [
"f4759140d058f357440f4bf77661e9180180058ef47298304a01f9817ac57bfa",
"b51cb87f72ee4f6e87b5f12aadcdfb68eb1c5447a68c02be48d5df19ff702380",
"f9498202536ef290f680d9ec5dc08eba622d83f0865e97daa8eafee9c16c2331",
"be50dbfe5cc5d6ce6ab5ccc688d7fc566813b484fd53d99e841d10c668403bb2",
"7d18d02b0afbb2988b78005a23f527605c7... | 1 |
pubchem:871 | CCCCOP(=O)(OCCCC)C1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 | 987caa03092bbf6b5149a9ca6654641cf915eb66eeb029f2faf1fcef43e58471 | [
"CCOC(=O)C1C(C)=Nc2nnnn2C1c1ccc(OC)c(Br)c1",
"Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C",
"COCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC",
"Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2",
"COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC",
"CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NC1CCCC(C)C1C",
"COc1cc... | [
"7214f79fe7b6c7608a65c9c6c330fcd830e54b9e69f1ce936b98f0fe00c08502",
"47b4e35a5068d41ff8bca44cb919e65fd3d903a8d2f636f4d55dba2e31735149",
"83a656aeeda5bf05905da93da761a73a9a05b26f5dc5f78b9c836ba7a925c545",
"864a0a344f27908929d4cc4f9ac149eda26db5df1162e99f6d4c9d36baec8fce",
"76e9457c195987db1821c0f85949cc40d01... | 1 |
pubchem:871 | CC1=C[C@H]2c3c(c(O)n(-c4ccc5c(c4)OCO5)c3O)C(C(=O)c3ccccc3)N2c2ccc(Cl)cc21 | 2fdff723a15a305ec4f808d188f01077fa88192f9250b3989bb14446c6fee33a | [
"CCOC(=O)C1C(C)=Nc2nnnn2C1c1ccc(OC)c(Br)c1",
"Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C",
"COCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC",
"Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2",
"COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC",
"CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)NC1CCCC(C)C1C",
"COc1cc... | [
"7214f79fe7b6c7608a65c9c6c330fcd830e54b9e69f1ce936b98f0fe00c08502",
"47b4e35a5068d41ff8bca44cb919e65fd3d903a8d2f636f4d55dba2e31735149",
"83a656aeeda5bf05905da93da761a73a9a05b26f5dc5f78b9c836ba7a925c545",
"864a0a344f27908929d4cc4f9ac149eda26db5df1162e99f6d4c9d36baec8fce",
"76e9457c195987db1821c0f85949cc40d01... | 1 |
pubchem:871 | CC1=C[C@H]2c3c(c(O)n(-c4ccc5c(c4)OCO5)c3O)C(C(=O)c3ccccc3)N2c2ccc(Cl)cc21 | 2fdff723a15a305ec4f808d188f01077fa88192f9250b3989bb14446c6fee33a | [
"CCOc1cccc(NC(=O)CC#N)c1",
"CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1",
"Cc1cc(C)n(-c2c(F)c(F)c(CO)c(F)c2F)n1",
"CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3",
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1",
"CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C",
"Cc1cccc(N=CCC(=O)c2cccs2)c1C"
] | [
"bfc1e8d5ced1d99d404fb31b5d2f3f86222a8c3273a4c827b49fc003445c38af",
"f77e54743aee89728ef2fffbb7ff5b06b56f18289c6eb39d665a96a6bd0d18a8",
"dc47c818b2b50b6ff1c03bd0f276cf3351fc13fb768558b23e13155ae2ba66e6",
"6733d59c4cbdfea5638613c1cb0a1c79e3c79f59461cb95ac62e804091e25916",
"f17a9f5992a8c054a2042826111fdaa9e42... | 1 |
pubchem:871 | C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1 | 59c5ca5b13870dd080778a9e5ef2eee60a2692799369d1af97df56cf1c94e354 | [
"CCOc1cccc(NC(=O)CC#N)c1",
"CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Br)cc1",
"Cc1cc(C)n(-c2c(F)c(F)c(CO)c(F)c2F)n1",
"CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3",
"COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1",
"CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C",
"Cc1cccc(N=CCC(=O)c2cccs2)c1C"
] | [
"bfc1e8d5ced1d99d404fb31b5d2f3f86222a8c3273a4c827b49fc003445c38af",
"f77e54743aee89728ef2fffbb7ff5b06b56f18289c6eb39d665a96a6bd0d18a8",
"dc47c818b2b50b6ff1c03bd0f276cf3351fc13fb768558b23e13155ae2ba66e6",
"6733d59c4cbdfea5638613c1cb0a1c79e3c79f59461cb95ac62e804091e25916",
"f17a9f5992a8c054a2042826111fdaa9e42... | 1 |
pubchem:871 | C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1 | 59c5ca5b13870dd080778a9e5ef2eee60a2692799369d1af97df56cf1c94e354 | [
"Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1",
"O=C(NCc1ccco1)C1CCCN1C(=O)c1cccs1",
"O=C(Nc1ccccc1)OCc1ccccn1",
"CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1",
"CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1",
"CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1",
"O=C(c1cccnc1)C1CCCN(Cc2nc(Cc3ccccc3F)no2)C... | [
"2eda609670168c1913ff51acc12a3d92ee1f46c265f602f6d48279d6fd9a5be4",
"a0792cd13bfb980501f1e1e43fa703cf73c9696d2934aade0d6e7aa432e352b5",
"93a433237e83ae5909bcc7d7bfde7a090f74e1c2c9a6a7e251cd5e2c3dafbf6c",
"eb2a9874aa917cfb35ec4307bdd1b5e464f0c4ad9100a7e3625a0d0328defb48",
"87ad42abc3480aff01e04f04accaeb22afa... | 1 |
pubchem:871 | CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1 | c41b02d7c2a3fde5e9cf707627ad7b318e8381e78e31900cb9e98843f2ad2377 | [
"Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(C)CC2)cc1",
"O=C(NCc1ccco1)C1CCCN1C(=O)c1cccs1",
"O=C(Nc1ccccc1)OCc1ccccn1",
"CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1",
"CC(=O)c1ccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1",
"CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1",
"O=C(c1cccnc1)C1CCCN(Cc2nc(Cc3ccccc3F)no2)C... | [
"2eda609670168c1913ff51acc12a3d92ee1f46c265f602f6d48279d6fd9a5be4",
"a0792cd13bfb980501f1e1e43fa703cf73c9696d2934aade0d6e7aa432e352b5",
"93a433237e83ae5909bcc7d7bfde7a090f74e1c2c9a6a7e251cd5e2c3dafbf6c",
"eb2a9874aa917cfb35ec4307bdd1b5e464f0c4ad9100a7e3625a0d0328defb48",
"87ad42abc3480aff01e04f04accaeb22afa... | 1 |
pubchem:871 | CC1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1 | c41b02d7c2a3fde5e9cf707627ad7b318e8381e78e31900cb9e98843f2ad2377 | [
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1",
"CCc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1",
"CCn1ncc(C=CC(=O)C2CC2)c1C",
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21",
"CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1",
"Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1",
"Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCC... | [
"b24bb68fe179faade0010835a106214b285e59a078a87fa112649904d885385e",
"b73156c479acd6c3a0440ce0a270330bd3317350d3f1d3d552c7c1522751f072",
"b900e5255d56f75dac31a154518bd10974665bc945e94a4ebceef1626730797e",
"e5c03b302938b844f4019b3c56e10704c7f43c18f60983d7e1394645f7010594",
"9ee4404661d42b0ee622ee959f06ac1abd4... | 1 |
pubchem:871 | Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1 | 8cbaa22601a9d75ea813d1c1878a2d18d2cd78abb33dbaeccada1c6f46077abf | [
"Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1",
"CCc1ccc(OCC(=O)c2c(O)c3ccccc3oc2=O)cc1",
"CCn1ncc(C=CC(=O)C2CC2)c1C",
"COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(CC(C)C)nc21",
"CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1",
"Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)n1",
"Oc1ccc(F)cc1-c1cc(-c2ccc3c(c2)OCC... | [
"b24bb68fe179faade0010835a106214b285e59a078a87fa112649904d885385e",
"b73156c479acd6c3a0440ce0a270330bd3317350d3f1d3d552c7c1522751f072",
"b900e5255d56f75dac31a154518bd10974665bc945e94a4ebceef1626730797e",
"e5c03b302938b844f4019b3c56e10704c7f43c18f60983d7e1394645f7010594",
"9ee4404661d42b0ee622ee959f06ac1abd4... | 1 |
pubchem:871 | Cc1cc(-c2nc3c4c5c(sc4[nH]c(=O)n3n2)CCC5)c(C)o1 | 8cbaa22601a9d75ea813d1c1878a2d18d2cd78abb33dbaeccada1c6f46077abf | [
"CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=C1NS(=O)(=O)c2ccccc21",
"Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1",
"CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O",
"CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1",
"C=C(C)C1CC=C(C)C(=NNC(=O)CNc2cccc3ccccc23)C1",
"NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1",
"Cc1cc2ccccc2c(=O)n1CC(=... | [
"5bee1e725f0ef9b8f607fbbe28901f9be3f2d204198699c0728d15e8d884f259",
"8b66bbccc5e5f4d2ee7ca865aa5d13d5072ba5370c34e565c55cba6c873079de",
"ea96e0c32b40d2280aad086eab8f42fd0e8c140423c57a460ac8941c8b145acd",
"15955880158b91f56209fe11cf78cc1a7ae8438912c7d3eee6566ff6fe3317ed",
"fe221508be5f6dba354fd78b803ff84eb89... | 1 |
pubchem:871 | Cc1cccc(C=NNC(=O)C(C)Nc2cccc3ccccc23)n1 | 8ff5d65a2196c5fa460accf81171885555fd0aa542ec0daa05c075d5ba59d8f7 | [
"CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=C1NS(=O)(=O)c2ccccc21",
"Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1",
"CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O",
"CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1",
"C=C(C)C1CC=C(C)C(=NNC(=O)CNc2cccc3ccccc23)C1",
"NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1",
"Cc1cc2ccccc2c(=O)n1CC(=... | [
"5bee1e725f0ef9b8f607fbbe28901f9be3f2d204198699c0728d15e8d884f259",
"8b66bbccc5e5f4d2ee7ca865aa5d13d5072ba5370c34e565c55cba6c873079de",
"ea96e0c32b40d2280aad086eab8f42fd0e8c140423c57a460ac8941c8b145acd",
"15955880158b91f56209fe11cf78cc1a7ae8438912c7d3eee6566ff6fe3317ed",
"fe221508be5f6dba354fd78b803ff84eb89... | 1 |
pubchem:871 | Cc1cccc(C=NNC(=O)C(C)Nc2cccc3ccccc23)n1 | 8ff5d65a2196c5fa460accf81171885555fd0aa542ec0daa05c075d5ba59d8f7 | [
"CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1",
"CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1",
"COc1ccccc1NC(=O)c1cc2ccc(O)cc2oc1=NO",
"Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F",
"COc1ccc(CC(=NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1",
"CS(=O)(=O)c1cnc(-c2ccccc2)... | [
"f8d448aa6b6c8bc8f538ce5cce02aaa05831672d4f36f455e9a370515fdb00d6",
"a2be3edb3d320ebc2c55d86b4ecf8094bb736828763a78e0b7f7dd7eac4c8639",
"82d80651671d20ebe8d755d534e588af0a2c130b8eb7335dd5145c1ed3936a87",
"2772aa14bf944460cdb4593f5bea7689793afaba14bcde8abf2f61619869996f",
"b2b7f5f53f641a4fad34827dae12227d725... | 1 |
pubchem:871 | COc1ccc(C(=O)C2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1 | 089cf107a3d0bf188a452c3d3a5529a9da44bb005df2778ce6d2c17cdf188fc1 | [
"CC(NC(=O)c1ccc2c(c1)OCO2)C1CCCO1",
"CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc2ccccc2c1",
"COc1ccccc1NC(=O)c1cc2ccc(O)cc2oc1=NO",
"Cc1ccccc1OCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O",
"O=C(NCCc1nnc2ccc(NCc3cccnc3)nn12)c1ccccc1F",
"COc1ccc(CC(=NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1",
"CS(=O)(=O)c1cnc(-c2ccccc2)... | [
"f8d448aa6b6c8bc8f538ce5cce02aaa05831672d4f36f455e9a370515fdb00d6",
"a2be3edb3d320ebc2c55d86b4ecf8094bb736828763a78e0b7f7dd7eac4c8639",
"82d80651671d20ebe8d755d534e588af0a2c130b8eb7335dd5145c1ed3936a87",
"2772aa14bf944460cdb4593f5bea7689793afaba14bcde8abf2f61619869996f",
"b2b7f5f53f641a4fad34827dae12227d725... | 1 |
pubchem:871 | COc1ccc(C(=O)C2CCCN(Cc3c[nH]c4ccccc34)C2)c(OC)c1 | 089cf107a3d0bf188a452c3d3a5529a9da44bb005df2778ce6d2c17cdf188fc1 | [
"O=c1sc2ccccc2n1CCCOc1ccccc1",
"COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1",
"COc1ccc(CNc2nn[nH]n2)cc1OC",
"C[N+]1(CC(COCc2ccccc2)OC(=O)Cc2ccccc2)CCOCC1",
"COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1",
"O=C(c1ccc(=O)[nH]c1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1",
"CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1"
] | [
"17179c9d61dbd43b59cc13e9a1a57f18881dbc93b8d6159a318d8469eb36773a",
"ae8093c2d5ab896e96a66df79a0dfaeba63bc9f5e7d7851f5755f4850645034d",
"61976029f5c9904e855ab2fb9c44042423427895ab0305befd49785ff24f526d",
"ce56241b36e64f28e07ee6a341f6ac022746986617ebe55eaa75e1c49a2ce4b9",
"45ab05db54d3071b5f755b2b911f79cd474... | 1 |
pubchem:871 | CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1 | c1cd73ebcfd22b64a1f39c79c1ef61b30ceb93f9aea7d64cd7c53423f68043ec | [
"O=c1sc2ccccc2n1CCCOc1ccccc1",
"COP(=O)(CC(=O)c1ccccc1)CC(=O)c1ccccc1",
"COc1ccc(CNc2nn[nH]n2)cc1OC",
"C[N+]1(CC(COCc2ccccc2)OC(=O)Cc2ccccc2)CCOCC1",
"COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1",
"O=C(c1ccc(=O)[nH]c1)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1",
"CC1(C)Cc2cccc(OCC(=O)Nc3ccc(OCC(N)=O)cc3)c2O1"
] | [
"17179c9d61dbd43b59cc13e9a1a57f18881dbc93b8d6159a318d8469eb36773a",
"ae8093c2d5ab896e96a66df79a0dfaeba63bc9f5e7d7851f5755f4850645034d",
"61976029f5c9904e855ab2fb9c44042423427895ab0305befd49785ff24f526d",
"ce56241b36e64f28e07ee6a341f6ac022746986617ebe55eaa75e1c49a2ce4b9",
"45ab05db54d3071b5f755b2b911f79cd474... | 1 |
pubchem:871 | CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1 | c1cd73ebcfd22b64a1f39c79c1ef61b30ceb93f9aea7d64cd7c53423f68043ec | [
"Cc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1",
"COC(=O)C1=C2SC(C)C(=O)N2C(=N)C(C#N)C1c1ccc(OC)c(OC)c1",
"CCC=C(C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1",
"N#CN=C(Nc1cccc(F)c1)SCc1ccccc1",
"CCCCc1nnc(NC(=O)C(C)Sc2nc(=O)c(Cc3ccccc3)c(O)[nH]2)s1",
"NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1",
"CCCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc... | [
"63c2fd710c84a70a41b4d74eb51b405d05201db2a5d00e23734eed023b6c98eb",
"8fe364049ce8d4d8cb3bb5701595338a9aa047939e5c356219798fd330a6a2a8",
"dbea77659722e66e5496fc0d623aecad49a046a793e3b89f26e8dbe304f46a59",
"4df1d3ec71edae8176edec4b4dab328c18d8f0b31c254cf712b9718b66f53282",
"2dbc375b062d8604cfa78329eea4e1449bd... | 1 |
pubchem:871 | CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1 | a10012919cc83b8fea0359ed7cef5a9a181858a784f7f50f17afafbf0f1c9fce | [
"Cc1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1",
"COC(=O)C1=C2SC(C)C(=O)N2C(=N)C(C#N)C1c1ccc(OC)c(OC)c1",
"CCC=C(C1C(=O)CC(CC(C)SCC)CC1=O)N1CCCC1",
"N#CN=C(Nc1cccc(F)c1)SCc1ccccc1",
"CCCCc1nnc(NC(=O)C(C)Sc2nc(=O)c(Cc3ccccc3)c(O)[nH]2)s1",
"NC(=O)C1CCN(CC(=O)Nc2cccnc2Cl)CC1",
"CCCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc... | [
"63c2fd710c84a70a41b4d74eb51b405d05201db2a5d00e23734eed023b6c98eb",
"8fe364049ce8d4d8cb3bb5701595338a9aa047939e5c356219798fd330a6a2a8",
"dbea77659722e66e5496fc0d623aecad49a046a793e3b89f26e8dbe304f46a59",
"4df1d3ec71edae8176edec4b4dab328c18d8f0b31c254cf712b9718b66f53282",
"2dbc375b062d8604cfa78329eea4e1449bd... | 1 |
pubchem:871 | CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1 | a10012919cc83b8fea0359ed7cef5a9a181858a784f7f50f17afafbf0f1c9fce | [
"O=C(N/N=C/c1ccc(Br)o1)C(Cc1ccc([N+](=O)[O-])cc1)=NC(=O)c1ccccc1",
"CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1",
"O=C(NC(=O)c1ccncc1)NC(c1ccccc1)c1ccccc1",
"CCOc1cc(/C=N\\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1",
"CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1",
"O=C(CNC(=S)N(Cc1ccccc1)... | [
"9a49f6c2c198d9881b307214d9cbb35adb102610fa48843101823ddf69b037b4",
"11a0fcceee181c34e2babb9783914def3d918e7d1f939b1d6d89b231b5cfccc2",
"3eb413271bb1bf6625b7d80b226f9a7ab5b8d50a7c36af8efde20f2e6ba4f4a8",
"47b197e7e200a5a7bd5eaec82b578b9500f1accce7390b1d46e09a5209d796d7",
"c050fbbc4c8b0da2a8cc07475df9e71f620... | 1 |
pubchem:871 | Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1 | 3da97c0ae16dbf480cd2950f8fbf0b9db9ce169a1b6b07b4b4019aa4ef28351b | [
"O=C(N/N=C/c1ccc(Br)o1)C(Cc1ccc([N+](=O)[O-])cc1)=NC(=O)c1ccccc1",
"CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1",
"O=C(NC(=O)c1ccncc1)NC(c1ccccc1)c1ccccc1",
"CCOc1cc(/C=N\\NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OC)cc1",
"CC(C)(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1",
"O=C(CNC(=S)N(Cc1ccccc1)... | [
"9a49f6c2c198d9881b307214d9cbb35adb102610fa48843101823ddf69b037b4",
"11a0fcceee181c34e2babb9783914def3d918e7d1f939b1d6d89b231b5cfccc2",
"3eb413271bb1bf6625b7d80b226f9a7ab5b8d50a7c36af8efde20f2e6ba4f4a8",
"47b197e7e200a5a7bd5eaec82b578b9500f1accce7390b1d46e09a5209d796d7",
"c050fbbc4c8b0da2a8cc07475df9e71f620... | 1 |
pubchem:871 | Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1 | 3da97c0ae16dbf480cd2950f8fbf0b9db9ce169a1b6b07b4b4019aa4ef28351b | [
"Cc1csc(NC(=O)c2cncc(Br)c2)n1",
"COc1cc(NC(=O)Cc2ccccc2)c(C(=O)O)cc1OC",
"NS(=O)(=O)c1cccc2cccnc12",
"COC(=O)C1CCN(Cc2ccc(C)cc2)CC1",
"O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1",
"Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C",
"CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1"
] | [
"34bdb0297677d1908389eee9395c166b376af3b614f996af4d6575eaca6731bd",
"36bf76c67f07bdd26fd1b05c2f899314d04e9f4359515ef7d5086bf80cf8f753",
"8775f631512158083ac881a9c565ced00e5c46d2b7ff0cb9a86841ffe47fdd77",
"9966bfce91a1ba08aed97b29ef57fc85dd326a7bb738fc3a2984b2c06938a34f",
"623e9b184b21e5d154f69afa63e0840301d... | 1 |
pubchem:871 | O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1 | bbce09c448cb0b25cf51e915a00c20111718fcb883149aaf03559e4deac27bfa | [
"Cc1csc(NC(=O)c2cncc(Br)c2)n1",
"COc1cc(NC(=O)Cc2ccccc2)c(C(=O)O)cc1OC",
"NS(=O)(=O)c1cccc2cccnc12",
"COC(=O)C1CCN(Cc2ccc(C)cc2)CC1",
"O=C(Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(=O)c2ccccc21)c1ccccc1",
"Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1C",
"CC1CC(C)CN(c2ncc3c(n2)CC(c2ccccc2)CC3=O)C1"
] | [
"34bdb0297677d1908389eee9395c166b376af3b614f996af4d6575eaca6731bd",
"36bf76c67f07bdd26fd1b05c2f899314d04e9f4359515ef7d5086bf80cf8f753",
"8775f631512158083ac881a9c565ced00e5c46d2b7ff0cb9a86841ffe47fdd77",
"9966bfce91a1ba08aed97b29ef57fc85dd326a7bb738fc3a2984b2c06938a34f",
"623e9b184b21e5d154f69afa63e0840301d... | 1 |
pubchem:871 | O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])s1 | bbce09c448cb0b25cf51e915a00c20111718fcb883149aaf03559e4deac27bfa | [
"Cc1ccc(N=CC2Sc3ccccc3NC2=O)cc1",
"Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCCN4CCOCC4)c3nc12",
"C(=N/N1CCN(c2ccccn2)CC1)\\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C",
"O=C(NCCO)c1cc2ccccc2cc1O",
"CCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc... | [
"35698b8f1a82d6982338642f7d89ada928920465d0ea892a1db652e38db13369",
"ad13ef22981801b4adee83e1843f933b165ab02c81103b36b4db12651489c036",
"c734a2dd7f72acf8a28386eebf97838ffbacd7ec52c0084e55bad9d158da9e65",
"1d0ef4b98070fe41c937cfdd34fd84c5fb4d01ef3df05db3407d8bee81f80fb1",
"4b031729fea47f30f6167f3934f9b797cfb... | 1 |
pubchem:871 | Cc1ccc(-n2[nH]c(C)c(C=Nc3cc(C)ccn3)c2=O)cc1 | 2506e23de8531bcb572b45b4dc97bcca2b5466d9e7fb27b793ef9889cda70d85 | [
"Cc1ccc(N=CC2Sc3ccccc3NC2=O)cc1",
"Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCCN4CCOCC4)c3nc12",
"C(=N/N1CCN(c2ccccn2)CC1)\\C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1",
"COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C",
"O=C(NCCO)c1cc2ccccc2cc1O",
"CCn1c(N=Cc2c[nH]c3ccccc23)nc2ccccc21",
"CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc... | [
"35698b8f1a82d6982338642f7d89ada928920465d0ea892a1db652e38db13369",
"ad13ef22981801b4adee83e1843f933b165ab02c81103b36b4db12651489c036",
"c734a2dd7f72acf8a28386eebf97838ffbacd7ec52c0084e55bad9d158da9e65",
"1d0ef4b98070fe41c937cfdd34fd84c5fb4d01ef3df05db3407d8bee81f80fb1",
"4b031729fea47f30f6167f3934f9b797cfb... | 1 |
pubchem:871 | Cc1ccc(-n2[nH]c(C)c(C=Nc3cc(C)ccn3)c2=O)cc1 | 2506e23de8531bcb572b45b4dc97bcca2b5466d9e7fb27b793ef9889cda70d85 | [
"CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N",
"CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC(C)CC)nc32)cc1",
"Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1",
"COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1",
"Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1",
"CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c... | [
"8b283112418cdc8d48cf87c088336be329ea8ed255727f515a03c1b512746a36",
"6fd931099a214c7a76826bf476a91e2c917fef26711d70fc846f4bbb716f8587",
"74470cff9e626f10e1f53d4166a32eb7e4aec4f40d3fd637e50e574098eee2a2",
"00d7984f876e2fe63987c80b1abae8548d6c3f78952c240de5211f242decfc79",
"df3bfaf26039c07a54e717b09b92a3f7ea6... | 1 |
pubchem:871 | Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1 | fe411d09de45ef4868de87d9dbcc89837029d3f5e0c6157b730d4ca3b8b3c21e | [
"CSc1nsc(CC=Nc2ccc(Cl)cc2)c1C#N",
"CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC(C)CC)nc32)cc1",
"Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1",
"COC(=O)c1ccccc1C(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1",
"Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1",
"CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C",
"Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c... | [
"8b283112418cdc8d48cf87c088336be329ea8ed255727f515a03c1b512746a36",
"6fd931099a214c7a76826bf476a91e2c917fef26711d70fc846f4bbb716f8587",
"74470cff9e626f10e1f53d4166a32eb7e4aec4f40d3fd637e50e574098eee2a2",
"00d7984f876e2fe63987c80b1abae8548d6c3f78952c240de5211f242decfc79",
"df3bfaf26039c07a54e717b09b92a3f7ea6... | 1 |
pubchem:871 | Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1 | fe411d09de45ef4868de87d9dbcc89837029d3f5e0c6157b730d4ca3b8b3c21e | [
"COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1",
"CC(C)C1C(C#N)C(=N)SC(=N)C1C#N",
"Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12",
"COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC",
"CC1CCCc2sc3ncn(N)c(=N)c3c21",
"O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2",
"COC(=O)C(CCSC)NC(=O)Nc1ccc(OC)cc1"
] | [
"ba76d2d1f17210308eb3b0f4197f8668f0e32232fefc78105992156d71d8e03e",
"495933191f2c20df465868f958804871ec32b8a318768b6d282c4e61206c272a",
"8f6cf4b5ef0a8023062afe3152f02cde3a70b90efab818276f52fdbc6d7b53eb",
"2050a330bc63e122ffb36d4b62c98e7a69462dcb12168aeb83cb40e58448de74",
"a8a67cc5aa1a2852e373da6db3c055ee3be... | 1 |
pubchem:871 | O=C(Cc1cscn1)c1ccc(O)cc1O | 7240036ec236a926460b2f3bbdd1077e82fc407fc1b4ae28c2a3e9c15d47be07 | [
"COc1cc(C=O)ccc1OCCOCCOc1ccc(Cl)cc1",
"CC(C)C1C(C#N)C(=N)SC(=N)C1C#N",
"Clc1cccc(Cl)c1-c1nnc2ccc(N3CCOCC3)nn12",
"COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC",
"CC1CCCc2sc3ncn(N)c(=N)c3c21",
"O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1ccc2c(c1)OCCO2",
"COC(=O)C(CCSC)NC(=O)Nc1ccc(OC)cc1"
] | [
"ba76d2d1f17210308eb3b0f4197f8668f0e32232fefc78105992156d71d8e03e",
"495933191f2c20df465868f958804871ec32b8a318768b6d282c4e61206c272a",
"8f6cf4b5ef0a8023062afe3152f02cde3a70b90efab818276f52fdbc6d7b53eb",
"2050a330bc63e122ffb36d4b62c98e7a69462dcb12168aeb83cb40e58448de74",
"a8a67cc5aa1a2852e373da6db3c055ee3be... | 1 |
pubchem:871 | O=C(Cc1cscn1)c1ccc(O)cc1O | 7240036ec236a926460b2f3bbdd1077e82fc407fc1b4ae28c2a3e9c15d47be07 | [
"CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1",
"CC(C)CNC(=O)/C=C/c1cccs1",
"COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1",
"O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1",
"CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1",
"COc1ccccc1N1CCN(C(=O)CC2NC3CCCCC3NC2=O)CC1",
"COc1ccc(OC)c(N(CC(=O)NCCSc2cc... | [
"bb8400a9092656251b25c5de2e5a29c8ec955e54fbcabe44a0d9e664c91aa9b5",
"612255149c3ec128b2183ee558d561c056c933f0ab06044a61d060a06ccfd3eb",
"f85f80df7fe4026fb5ba28cb6f56c90560c12dc68221d67acafe024c08d50d95",
"23fdd27f73411f22117f4537dd73f31f9cba4574cffae84a2a3b45dd48835e70",
"bff27763b81831e796e1f50758360694c17... | 1 |
pubchem:871 | Nc1nnc(Cc2c[nH]c3ccccc23)s1 | c0d2a6e462e55a7bf55e40f60f0145184c5bc0f3ddcf812278a1ea5ba3a6afad | [
"CCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(OC)cc1",
"CC(C)CNC(=O)/C=C/c1cccs1",
"COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1",
"O=c1c2ccccc2[nH]c(=S)n1CCCN1CCOCC1",
"CCOC(=O)c1cc(C(=O)OCC)cc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)c1",
"COc1ccccc1N1CCN(C(=O)CC2NC3CCCCC3NC2=O)CC1",
"COc1ccc(OC)c(N(CC(=O)NCCSc2cc... | [
"bb8400a9092656251b25c5de2e5a29c8ec955e54fbcabe44a0d9e664c91aa9b5",
"612255149c3ec128b2183ee558d561c056c933f0ab06044a61d060a06ccfd3eb",
"f85f80df7fe4026fb5ba28cb6f56c90560c12dc68221d67acafe024c08d50d95",
"23fdd27f73411f22117f4537dd73f31f9cba4574cffae84a2a3b45dd48835e70",
"bff27763b81831e796e1f50758360694c17... | 1 |
pubchem:871 | Nc1nnc(Cc2c[nH]c3ccccc23)s1 | c0d2a6e462e55a7bf55e40f60f0145184c5bc0f3ddcf812278a1ea5ba3a6afad | [
"COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1",
"CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1",
"CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O",
"CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1",
"COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1",
"Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1",
"CCc1c(C)nc2ccc(Br)cc2c1C... | [
"b3afbb1304dc1be5b993610ad0ef076a3a6a46bf060586e65c1f07e0ffc53624",
"ee2b0ae5e54de0ffc85b23bd3179d4f4d4447d8185f8add16cb3380cf3cae956",
"2460de8c8e8fbadef216124cf171ec37af47b3b7d64297c8a764dcd874aba38a",
"795901737a90ac1409eb587d8cd929ed7d0be24dafc3161f36ebd91f6017eaa1",
"d50c3f8826a85ee354180c7ae9fb06bdcc6... | 1 |
pubchem:871 | Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1 | aa861c248bba08ea76bd27a1c7c8481b97ee62ce598f0edf78ca3d693958e776 | [
"COc1cc(OC)cc(C(=O)NCc2cc(C)nc3ccccc23)c1",
"CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1",
"CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O",
"CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1",
"COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(Cl)c(N)c2)c1",
"Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1",
"CCc1c(C)nc2ccc(Br)cc2c1C... | [
"b3afbb1304dc1be5b993610ad0ef076a3a6a46bf060586e65c1f07e0ffc53624",
"ee2b0ae5e54de0ffc85b23bd3179d4f4d4447d8185f8add16cb3380cf3cae956",
"2460de8c8e8fbadef216124cf171ec37af47b3b7d64297c8a764dcd874aba38a",
"795901737a90ac1409eb587d8cd929ed7d0be24dafc3161f36ebd91f6017eaa1",
"d50c3f8826a85ee354180c7ae9fb06bdcc6... | 1 |
pubchem:871 | Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1 | aa861c248bba08ea76bd27a1c7c8481b97ee62ce598f0edf78ca3d693958e776 | [
"COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC",
"Nn1c(COc2ccccc2)nnc1SCC(=O)O",
"COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1",
"CC(C)N=C1SCC(C)(C=NO)S1",
"CN(/C=C/C(=C\\C=[N+](C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1",
"Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1"
] | [
"cc3495d9da458a27cb1fdaeb38981a4c4a5563faee06ddd4733dcb2b059de78b",
"89a9ea9019a44eeca4685245b19639acfc1182dfbaea7d334c8c41821b0bbeca",
"abbad0f455260bab992e3a1cb276f7b51f9333010e734adeda9bcd72d6ba7887",
"3fb73c4224d1bc5a18e08141efbcf083f5402db39f6d1f20b9c3e3080af6be96",
"497b9f8368620b6e67e0ede0b5db3515aed... | 1 |
pubchem:871 | CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 | e2fe63fcc4a333396831f68a7a68842c70f94e0be37e5d41131008ab1ac46d7d | [
"COc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OC",
"Nn1c(COc2ccccc2)nnc1SCC(=O)O",
"COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1",
"CC(C)N=C1SCC(C)(C=NO)S1",
"CN(/C=C/C(=C\\C=[N+](C)c1ccccc1)OCCCS(=O)(=O)[O-])c1ccccc1",
"Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1",
"O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(F)cc1"
] | [
"cc3495d9da458a27cb1fdaeb38981a4c4a5563faee06ddd4733dcb2b059de78b",
"89a9ea9019a44eeca4685245b19639acfc1182dfbaea7d334c8c41821b0bbeca",
"abbad0f455260bab992e3a1cb276f7b51f9333010e734adeda9bcd72d6ba7887",
"3fb73c4224d1bc5a18e08141efbcf083f5402db39f6d1f20b9c3e3080af6be96",
"497b9f8368620b6e67e0ede0b5db3515aed... | 1 |
pubchem:871 | CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 | e2fe63fcc4a333396831f68a7a68842c70f94e0be37e5d41131008ab1ac46d7d | [
"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1",
"CN1/C(=C\\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21",
"Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1",
"O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1",
"CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1",
"O=c1cc(N2CCN(c3cccc(Cl)c3... | [
"84eca4f2183df9d72e1c76c6fbd7e9251b45c90cff3b21ef39298106dc580ef9",
"0a2ae5cc46f3da309c7422d53829df4c213a1f558739e2ad0c5c999aa70dd6cf",
"0f76da20979df8b0e83b3a8dc27ae6f914fbee558c26924fceceb103af51f7ce",
"4aba88eccf88e75c6af64ca358696283052b2af2a8f007c7711e8e6d15cc4d2f",
"b5a8bc11cadf3918a20b1e7a1f0e91970c5... | 1 |
pubchem:871 | Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1 | 3dbd8adf6693e59873249d27b225f9c8ad1feab854af525517f6859c3153b923 | [
"CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1",
"CN1/C(=C\\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21",
"Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1",
"O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21",
"CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2-c2ccccc2)c1",
"CCOC(=O)Cc1csc(NC(=O)c2cccs2)n1",
"O=c1cc(N2CCN(c3cccc(Cl)c3... | [
"84eca4f2183df9d72e1c76c6fbd7e9251b45c90cff3b21ef39298106dc580ef9",
"0a2ae5cc46f3da309c7422d53829df4c213a1f558739e2ad0c5c999aa70dd6cf",
"0f76da20979df8b0e83b3a8dc27ae6f914fbee558c26924fceceb103af51f7ce",
"4aba88eccf88e75c6af64ca358696283052b2af2a8f007c7711e8e6d15cc4d2f",
"b5a8bc11cadf3918a20b1e7a1f0e91970c5... | 1 |
pubchem:871 | Cc1ccc2ncccc2c1NC(=S)NC(=O)c1ccccc1 | 3dbd8adf6693e59873249d27b225f9c8ad1feab854af525517f6859c3153b923 | [
"CC1=CC(C)(C)N2C(=O)C3(C4=C(CC(C)(C)CC4=O)OC(=N)C3C#N)c3cc(C)cc1c32",
"CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)CC1",
"O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1",
"CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1",
"CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2",
"COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)... | [
"92adac55310daa6382372de86e5d06f0255cc7d54136156d4a0eeab66fefa69f",
"6d3e054653875d70ab9c9782c6f1234400a858e7176e78cc2cb4819f7cc440f5",
"d428177493ea5530fca45d9bb2b8eafaec40522e6309c685baa99dd2d2c196ea",
"abaf16afe8fff5bb856d62e8990cb65065213ea19f7411a8a81cce350dcb7d5d",
"dda507df5e2afffd29301420047d87030cd... | 1 |
pubchem:871 | C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1c(O)[nH]c(=S)[nH]c1=O | 769018b888751faa7d7b3e6e1559f9854ce555bdc9cb7c181d80e2b42a9115a8 | [
"CC1=CC(C)(C)N2C(=O)C3(C4=C(CC(C)(C)CC4=O)OC(=N)C3C#N)c3cc(C)cc1c32",
"CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3ncccc3C(=O)O)cc2)CC1",
"O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1",
"CCC(C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1",
"CC(C)(C)C(=O)Nc1ccc2c(c1)-c1cc(NC(=O)C(C)(C)C)ccc1C2",
"COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)... | [
"92adac55310daa6382372de86e5d06f0255cc7d54136156d4a0eeab66fefa69f",
"6d3e054653875d70ab9c9782c6f1234400a858e7176e78cc2cb4819f7cc440f5",
"d428177493ea5530fca45d9bb2b8eafaec40522e6309c685baa99dd2d2c196ea",
"abaf16afe8fff5bb856d62e8990cb65065213ea19f7411a8a81cce350dcb7d5d",
"dda507df5e2afffd29301420047d87030cd... | 1 |
pubchem:871 | C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1c(O)[nH]c(=S)[nH]c1=O | 769018b888751faa7d7b3e6e1559f9854ce555bdc9cb7c181d80e2b42a9115a8 | [
"C=CCN1C(=O)OC2(CCCCC2)C1(C)O",
"CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1",
"Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)CC2C",
"COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC",
"O=C1c2ccccc2C(=O)N1c1cccc2cccnc12",
"COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12",
"O=C(c1ccc2c(c1)ncn2C1CCCCCC1)N1CCC2(CC1)OCCO2"
] | [
"33af5bce3fa483c3f1e73f0a057d6d2da815bedf4dae9690acfb7c74972ecf8b",
"e5dde922b7b3980201cae769fa0613b114192a33c1f03f2e988baf78b5b073c3",
"79b9530878fb6af66625e528d2b0c8f4730a6f3e356e74aca6773df5846dc364",
"b67982c5263a5fef5b8e019e0dcfdc66c4e97266d2797c77f262e6872256e7ef",
"2b0ef54a7a04bffa7a0347b98040f68cd4d... | 1 |
pubchem:871 | Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1 | 50dafeb3aba51646a107efa46eca18465147bc744622727f108cefc80fc187a0 | [
"C=CCN1C(=O)OC2(CCCCC2)C1(C)O",
"CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1",
"Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)CC2C",
"COc1ccc(C(CCO)NC(=O)c2cccs2)cc1OC",
"O=C1c2ccccc2C(=O)N1c1cccc2cccnc12",
"COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12",
"O=C(c1ccc2c(c1)ncn2C1CCCCCC1)N1CCC2(CC1)OCCO2"
] | [
"33af5bce3fa483c3f1e73f0a057d6d2da815bedf4dae9690acfb7c74972ecf8b",
"e5dde922b7b3980201cae769fa0613b114192a33c1f03f2e988baf78b5b073c3",
"79b9530878fb6af66625e528d2b0c8f4730a6f3e356e74aca6773df5846dc364",
"b67982c5263a5fef5b8e019e0dcfdc66c4e97266d2797c77f262e6872256e7ef",
"2b0ef54a7a04bffa7a0347b98040f68cd4d... | 1 |
pubchem:871 | Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2cccs2)cc1 | 50dafeb3aba51646a107efa46eca18465147bc744622727f108cefc80fc187a0 | [
"CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1",
"COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1",
"Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O)c1-c1ccccc1",
"COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1",
"S=c1[nH]nc(Cc2cccc3ccccc23)o1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1",
"COc1ccc(CN(C)C(=S)Nc2ccc(... | [
"75219ea3cb8b0cca49793e151f10104eb11d0866218847afd8e1cd425b02bf75",
"08e46282a3f9cff2b72ec9a1e755c0c80780364de439e6c225742c0d99c06b7d",
"d6ab520e3b17b510031b893f54e78bf662ed2d4e1db75900796681ae2dccd3af",
"506ddce9d6a4981152372679a381879662bac6c78e47937b5fdc9b64cca3f666",
"b1de40a371cf24c5584ce06357ba7a87760... | 1 |
pubchem:871 | OC1(c2ccccc2)c2ccccc2-c2ncccc21 | 94c2a97d6faa4bf71eeb4167fa93906847b9980a2010d937c0d7dbcbc4bbd77e | [
"CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1",
"COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1",
"Nc1[nH]c(SCC(=O)N2CCCC2)nc(=O)c1-c1ccccc1",
"COc1ccc(C(=O)Nc2ccc(C)cn2)c(OC)c1",
"S=c1[nH]nc(Cc2cccc3ccccc23)o1",
"CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)c1ccncc1",
"COc1ccc(CN(C)C(=S)Nc2ccc(... | [
"75219ea3cb8b0cca49793e151f10104eb11d0866218847afd8e1cd425b02bf75",
"08e46282a3f9cff2b72ec9a1e755c0c80780364de439e6c225742c0d99c06b7d",
"d6ab520e3b17b510031b893f54e78bf662ed2d4e1db75900796681ae2dccd3af",
"506ddce9d6a4981152372679a381879662bac6c78e47937b5fdc9b64cca3f666",
"b1de40a371cf24c5584ce06357ba7a87760... | 1 |
pubchem:871 | OC1(c2ccccc2)c2ccccc2-c2ncccc21 | 94c2a97d6faa4bf71eeb4167fa93906847b9980a2010d937c0d7dbcbc4bbd77e | [
"C[N+]12CN3CN(CN(C3)C1)C2",
"CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12",
"COc1ccc(CC(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1",
"O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(=O)C1C(c1ccccn1)N2",
"Cc1n[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1=O",
"Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1",
"CCCC1(CCC)C(=O)N=C(Nc2ccccc2)NC1=O... | [
"5e1f4ac3993caf0841426ecae01383ab5c9ae0906518004383ccfe322cb1e920",
"b3c9d21c940414915a9762cac55254bc2408badd387b6532aeecfb22464168fa",
"fc2676b70872d12eae633f7b106c501c7265daf36f9c74d16c90d3de4b1d479a",
"98ee29657d09e7e6094cb2eff52dbbb39c8987c916e4728fc155d3fefe05697f",
"ecedc1ff64ad8d9c5ae1089a4a3e52ba237... | 1 |
pubchem:881 | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | 6bfd1c3c84be32fef0887de527cc95ae0c3680f389e80993c4242a4e3571f896 | [
"FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1",
"Cc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1",
"N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1",
"CCOC(=O)Cn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21",
"Cc1cccc(CNc2ccnc(-c3ccccc3CN(C)C)n2)c1",
"Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1",
"N=c1n... | [
"8a1aa5e510c4a2a60778fe64e923a60b17d0e616b06f47f81fe9c80e584ada7e",
"4e05aebc26518c1b8c601b1efb4470f028af38253419509cda05860e7e0fc9d2",
"fdb0bc063859b2aec0f31b96dd91c92d3148caf8b6f5051eb79ea0b8caf93870",
"929ffd2483431495a5b5d82f1f81ed78c2d6d1b0591685579add7a7c9c3fcf86",
"20e1d9c47e2a234c051a768845047d0a0d2... | 1.300001 |
pubchem:881 | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | 6bfd1c3c84be32fef0887de527cc95ae0c3680f389e80993c4242a4e3571f896 | [
"N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1",
"CN(C)Cc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1",
"CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1",
"Cc1ccccc1N=C(N)Nc1ccccc1C",
"CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O",
"Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1",
"Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C... | [
"e227b7dcdc9ab8fe4bd403018831208c77c01d0086e8ed2078ec096ee608ef53",
"041bb83856cce0543814c62469eae31d64c36e815ebfabcd2cb9f11d1e477e94",
"3402d9c24ba71242c96a9d2e5c4d3f9b655c0fb85e435f19c8a29939fafebbdc",
"2705458f525a404357f50f778c8f7b4353095a85686fc1526365bdc2bd6974aa",
"99b8bb5a121d685f0205deea3f470eae302... | 1.300001 |
pubchem:881 | Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1 | aff755d34d2d19aa0037a4445c2c88f8f6896774ad5e32e5b07456c96d7d8bdd | [
"N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1",
"CN(C)Cc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1",
"CCc1nc(NCc2ccc3c(c2)OCO3)c2oc3ccccc3c2n1",
"Cc1ccccc1N=C(N)Nc1ccccc1C",
"CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O",
"Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1",
"Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C... | [
"e227b7dcdc9ab8fe4bd403018831208c77c01d0086e8ed2078ec096ee608ef53",
"041bb83856cce0543814c62469eae31d64c36e815ebfabcd2cb9f11d1e477e94",
"3402d9c24ba71242c96a9d2e5c4d3f9b655c0fb85e435f19c8a29939fafebbdc",
"2705458f525a404357f50f778c8f7b4353095a85686fc1526365bdc2bd6974aa",
"99b8bb5a121d685f0205deea3f470eae302... | 1.300001 |
pubchem:881 | Cc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C=CC3=O)c2)cc1 | aff755d34d2d19aa0037a4445c2c88f8f6896774ad5e32e5b07456c96d7d8bdd | [
"Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1",
"OC(CNCCCN1CCCCC1)COc1ccccc1",
"COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC",
"OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21",
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1",
"O=C1C2C(=NC(=S)NC2c2... | [
"ec6656853efce61304f118748fbbaa79897b49742877647f5ee0c9c6b0fd1f7c",
"30a694b836f72f42c7018d09771c4389685f138e4050acab1c8e504d828c46b2",
"21c3dd2b21cdd5229b5797def27cfb8c0b453299a68305ff0677d5a9bd122653",
"3ac215ea6b23dc86dd5cac8f5e8c09171979a6ad4648c4f1c1f3fa3671f1db55",
"5a4a436698b8bddd06c5cc0d026009a31ab... | 1.300001 |
pubchem:881 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1",
"OC(CNCCCN1CCCCC1)COc1ccccc1",
"COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC",
"OCCN(CC(O)Cn1ccc2ccccc21)CC(O)Cn1ccc2ccccc21",
"Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12",
"CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(OC)cc3)n2)C1",
"O=C1C2C(=NC(=S)NC2c2... | [
"ec6656853efce61304f118748fbbaa79897b49742877647f5ee0c9c6b0fd1f7c",
"30a694b836f72f42c7018d09771c4389685f138e4050acab1c8e504d828c46b2",
"21c3dd2b21cdd5229b5797def27cfb8c0b453299a68305ff0677d5a9bd122653",
"3ac215ea6b23dc86dd5cac8f5e8c09171979a6ad4648c4f1c1f3fa3671f1db55",
"5a4a436698b8bddd06c5cc0d026009a31ab... | 1.300001 |
pubchem:881 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"Cn1ccnc1SCc1cn2ccccc2n1",
"CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1",
"COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1",
"O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1",
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1",
"CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1"
] | [
"0299552b99d66a36468620accc70b36bd8305572f01a12a83b344e3c0a2a92b8",
"f987f789674900f5ff81500ae7933d1b1d497d80c20ebe28e72f723807d88577",
"fbf5475f7ffae31f5995231cc47683d3ef92062e9d7c498431faba199b91ddea",
"a424a6c3af27c1b3abafaf94162f2336f4294e08afc4f54d55eb39ceb2e0b68d",
"6367f62b8e49069cbe7d9fab14b72b6dfc0... | 1.300001 |
pubchem:881 | O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1 | 384929fe21926ad3c403bee76a4886ee5fbc8e1b845c5345293b437763975481 | [
"Cn1ccnc1SCc1cn2ccccc2n1",
"CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1",
"COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1",
"O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1",
"CN(C)CCCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1",
"c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1",
"CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1"
] | [
"0299552b99d66a36468620accc70b36bd8305572f01a12a83b344e3c0a2a92b8",
"f987f789674900f5ff81500ae7933d1b1d497d80c20ebe28e72f723807d88577",
"fbf5475f7ffae31f5995231cc47683d3ef92062e9d7c498431faba199b91ddea",
"a424a6c3af27c1b3abafaf94162f2336f4294e08afc4f54d55eb39ceb2e0b68d",
"6367f62b8e49069cbe7d9fab14b72b6dfc0... | 1.296667 |
pubchem:881 | O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1 | 384929fe21926ad3c403bee76a4886ee5fbc8e1b845c5345293b437763975481 | [
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1",
"c1ccc(C(c2ccccc2)N2CCC3(CCNCC3)CC2)cc1",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1",
"CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1",
"c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1",
"Cc1nc(NCc2ccccc2)c2nc... | [
"fbdf7576fea738e0d22427fbafea26148d86956364bad96da15e2ee930e2b94e",
"402936855f998b71b77f186297956e2e8916bb372fac68b9f43fd5e7af9967cd",
"581725d4bb0aa59d56c05bde0d930630cfa5c8dfd8a17a8667e0a5bd7a88a9c4",
"50562013489911d00502f0a8263ba9e1facafd24425f27c97fc77a8c237b0064",
"a92adeb43c88a4e4fa2fc2e8e82d776f4a1... | 1.296667 |
pubchem:881 | OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O | d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92 | [
"COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/C(C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1",
"c1ccc(C(c2ccccc2)N2CCC3(CCNCC3)CC2)cc1",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1",
"CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1",
"c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1",
"Cc1nc(NCc2ccccc2)c2nc... | [
"fbdf7576fea738e0d22427fbafea26148d86956364bad96da15e2ee930e2b94e",
"402936855f998b71b77f186297956e2e8916bb372fac68b9f43fd5e7af9967cd",
"581725d4bb0aa59d56c05bde0d930630cfa5c8dfd8a17a8667e0a5bd7a88a9c4",
"50562013489911d00502f0a8263ba9e1facafd24425f27c97fc77a8c237b0064",
"a92adeb43c88a4e4fa2fc2e8e82d776f4a1... | 1.296667 |
pubchem:881 | OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O | d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92 | [
"O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43",
"Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1",
"Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1",
"Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21",
"CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2",
"Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1",
"COc1cccc2[nH]c3c(N4... | [
"f4acb230982519fae10affab139e50370be68229dd58b96e3dc5469414d95bf7",
"d05d25c6ba8f5aa5942cd8c38bf00337c7ba01b1958427e4c6a0150fd882b499",
"9b7a47a0c119c24f9d6aa6e4def870552f43826945308c1a1d69402749ce960d",
"de7b41c673d5b6f8e164f66540d0f5a45b89a07b0048ee28f8f95199e79aae3c",
"f4156e2211627d78047e0d6a3cf8a0171e9... | 1.296667 |
pubchem:881 | O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 | 6d32aa0854b60c9baabac0b3e45f073c877a6720073d390ec7b24b573ae786c6 | [
"O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43",
"Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1",
"Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1",
"Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21",
"CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2",
"Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1",
"COc1cccc2[nH]c3c(N4... | [
"f4acb230982519fae10affab139e50370be68229dd58b96e3dc5469414d95bf7",
"d05d25c6ba8f5aa5942cd8c38bf00337c7ba01b1958427e4c6a0150fd882b499",
"9b7a47a0c119c24f9d6aa6e4def870552f43826945308c1a1d69402749ce960d",
"de7b41c673d5b6f8e164f66540d0f5a45b89a07b0048ee28f8f95199e79aae3c",
"f4156e2211627d78047e0d6a3cf8a0171e9... | 1.293333 |
pubchem:881 | O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 | 6d32aa0854b60c9baabac0b3e45f073c877a6720073d390ec7b24b573ae786c6 | [
"CCC/C=C(\\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1",
"CCCCCCCCCCCCC/C=C\\[C@@H](O)[C@@H](N)CO",
"Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12",
"CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1",
"CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21",
"OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2... | [
"6281ecaec34a3f7d4fecb700829e2e3fd9fe2883616dcf1b512f4cedc62055af",
"be4615ab6c5f0b330e750e1bccc3e497b43af1253f9c155380ed7539a77e92cc",
"582e4af827f35c7be8570f3a3e7f50f2773f687360430bf8ae055f0fc5a8f57c",
"fc316bb08856e44e78283e25c0d7d85a453778a2e07ac00453c707e405cfabd0",
"f7848db04ec8551a7a16ffa7fb91eda1acd... | 1.293333 |
pubchem:881 | O=c1c2ccccc2[se]n1-c1ccccc1 | 16a91c9ba2da9e4dcc976652dd839cc558ad54f65b0d164725934c490e07fb75 | [
"CCC/C=C(\\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1",
"CCCCCCCCCCCCC/C=C\\[C@@H](O)[C@@H](N)CO",
"Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12",
"CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1",
"CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21",
"OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2... | [
"6281ecaec34a3f7d4fecb700829e2e3fd9fe2883616dcf1b512f4cedc62055af",
"be4615ab6c5f0b330e750e1bccc3e497b43af1253f9c155380ed7539a77e92cc",
"582e4af827f35c7be8570f3a3e7f50f2773f687360430bf8ae055f0fc5a8f57c",
"fc316bb08856e44e78283e25c0d7d85a453778a2e07ac00453c707e405cfabd0",
"f7848db04ec8551a7a16ffa7fb91eda1acd... | 1.293333 |
pubchem:881 | O=c1c2ccccc2[se]n1-c1ccccc1 | 16a91c9ba2da9e4dcc976652dd839cc558ad54f65b0d164725934c490e07fb75 | [
"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1",
"c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1",
"COc1ccc(CCCO[C@@H](Cn2ccnc2)c2ccc(OC)cc2)cc1",
"CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1",
"C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1",
"C=C... | [
"a65c1f5d25cf7a1ef4eaa7b4e53eef71971136e38fc5200c682c31cf2dc62215",
"04ebd48fcf79d1ba8a953b7ed680280498669d39c4954227345c4f76726130c3",
"c93661844a0ffec77d8dedc6e811afe7e22f8885581a7970ffb067fe61877ff1",
"603a281edb73a68b6f17fb8e4275949383ddbe6e2727e6fd45200d41e6af91cc",
"009a66308bdc3b4cda4ebc0b30958b27416... | 1.293333 |
pubchem:881 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1",
"O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1",
"c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1",
"COc1ccc(CCCO[C@@H](Cn2ccnc2)c2ccc(OC)cc2)cc1",
"CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1",
"C1CCC(OCCN2CCN(CCOC3CCCCC3)CC2)CC1",
"C=C... | [
"a65c1f5d25cf7a1ef4eaa7b4e53eef71971136e38fc5200c682c31cf2dc62215",
"04ebd48fcf79d1ba8a953b7ed680280498669d39c4954227345c4f76726130c3",
"c93661844a0ffec77d8dedc6e811afe7e22f8885581a7970ffb067fe61877ff1",
"603a281edb73a68b6f17fb8e4275949383ddbe6e2727e6fd45200d41e6af91cc",
"009a66308bdc3b4cda4ebc0b30958b27416... | 1.289999 |
pubchem:881 | CC[Hg]Sc1ccccc1C(=O)O | cf95a26b16ddef4b5983e99dcb058b202fca8997f611a5b5cb80d28bd07d345b | [
"Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1",
"Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1",
"Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12",
"C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\\c1ccncc1",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl",
"CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1",
... | [
"511ca1c1eb65aa797ceb726f72f51088fbe36c812394b58ebed5d80ae03afe36",
"0b8ddfd5cd44f85b878a3790e4e6b3cca8c73995b64d212d99ba4a70b23b5bdd",
"64f9868a0d94749c60959376183aecd8526c7e8b2b963b8107cd9a97f82e6d5e",
"85cf3ae50a75608bba95bcfa8929a1303d94a4944e3b26718fdc79793bf4dfa5",
"5e6683da2a2d46c26ce40029f43bdb7dd6d... | 1.289999 |
pubchem:881 | Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1 | 06a5743af55fd7bc8e050ef33899b19c42a1bd1e1297d9390fe801d4af58f508 | [
"Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(N2CCCc3ccccc32)n1",
"Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1",
"Oc1c(CN2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12",
"C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\\c1ccncc1",
"COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl",
"CC(C)COc1ccc(C(=O)OC2CC(C)(C)OCC2CN(C)C)cc1",
... | [
"511ca1c1eb65aa797ceb726f72f51088fbe36c812394b58ebed5d80ae03afe36",
"0b8ddfd5cd44f85b878a3790e4e6b3cca8c73995b64d212d99ba4a70b23b5bdd",
"64f9868a0d94749c60959376183aecd8526c7e8b2b963b8107cd9a97f82e6d5e",
"85cf3ae50a75608bba95bcfa8929a1303d94a4944e3b26718fdc79793bf4dfa5",
"5e6683da2a2d46c26ce40029f43bdb7dd6d... | 1.289999 |
pubchem:881 | Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1 | 06a5743af55fd7bc8e050ef33899b19c42a1bd1e1297d9390fe801d4af58f508 | [
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21",
"Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC",
"O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1",
"CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1",
"COc1ccc2[nH]c(NCc3ccccc3)... | [
"0bd2e86b13595279caa65d8a4aebc4a618bfac3abe8edad23f94d33654641013",
"3d45d3a5857ed43c4bf3a69d6c48a61138a3729644f09fd77d7ed2b329be944c",
"d57b274a223d06760a8be37222df4dc56c9991ba193c19e34dcdfb1b4bf6d815",
"e6993144dcb33a259e25f9bf2e202df4fa0f1c7628fedee48b98d029a06eadf4",
"66f213e2d83fe06e404453001a36ae58f2e... | 1.289999 |
pubchem:881 | CCOC(=O)c1c(-n2c(O)c3c(c2O)C2C=CC3O2)sc2c1CCCC2 | 8f46bbb158e7f68948dd38d9880d4f99336555f7c07a881cfd5eb074ad230721 | [
"Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1",
"CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21",
"Cc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1",
"CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC",
"O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1",
"CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1",
"COc1ccc2[nH]c(NCc3ccccc3)... | [
"0bd2e86b13595279caa65d8a4aebc4a618bfac3abe8edad23f94d33654641013",
"3d45d3a5857ed43c4bf3a69d6c48a61138a3729644f09fd77d7ed2b329be944c",
"d57b274a223d06760a8be37222df4dc56c9991ba193c19e34dcdfb1b4bf6d815",
"e6993144dcb33a259e25f9bf2e202df4fa0f1c7628fedee48b98d029a06eadf4",
"66f213e2d83fe06e404453001a36ae58f2e... | 1.289999 |
pubchem:881 | CCOC(=O)c1c(-n2c(O)c3c(c2O)C2C=CC3O2)sc2c1CCCC2 | 8f46bbb158e7f68948dd38d9880d4f99336555f7c07a881cfd5eb074ad230721 | [
"O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2",
"O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1",
"C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1",
"N#CC(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1",
"COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21",
"CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1",
"CCc1ccc... | [
"67acb824427fd0e5490837e4b5f9dd29c471a484de2ca8cbbbaaa3d05eda14ef",
"3086f595ca55f602ec50d553c87df6c4a3fa282b04fc665a111d9578f399e943",
"2a40fce6f839975190f76eb152a2f02720cdc13d6858c33277f0f3fdf1f4e0e4",
"151926ac2799fd53728d5a435c32c30c3527018e9d96a37ea62778c1afeb0369",
"52386f9675e466131807fc3fa31f5097e66... | 1.289999 |
pubchem:881 | Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 | 6c02936eb3cf5d38ba25b112cec037c1e3ec4d400f5ef8630f99adf060d4cb62 | [
"O=C(NCCCn1ccnc1)c1noc2c1CCc1ccccc1-2",
"O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1",
"C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1",
"N#CC(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1",
"COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21",
"CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1",
"CCc1ccc... | [
"67acb824427fd0e5490837e4b5f9dd29c471a484de2ca8cbbbaaa3d05eda14ef",
"3086f595ca55f602ec50d553c87df6c4a3fa282b04fc665a111d9578f399e943",
"2a40fce6f839975190f76eb152a2f02720cdc13d6858c33277f0f3fdf1f4e0e4",
"151926ac2799fd53728d5a435c32c30c3527018e9d96a37ea62778c1afeb0369",
"52386f9675e466131807fc3fa31f5097e66... | 1.289999 |
pubchem:881 | Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1 | 6c02936eb3cf5d38ba25b112cec037c1e3ec4d400f5ef8630f99adf060d4cb62 | [
"Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccco3)ccc21",
"COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1",
"CC1CCN(CC(O)COC2CCC(C(C)(C)C)CC2)CC1",
"CCCCC(O)(CCN1CCOCC1)c1ccc(Cl)cc1",
"CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21",
"C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12",
"CCn1c(SCc2ccc(C)cc2)nnc1-c1nn(-c2ccccc... | [
"87c8518c0b652cf1ee8b7e83c19a2059b1132c58f718cbf140185216cdbf7ebb",
"8449c1e35eb28d9163df19470804c5b47a6e95ca728e40c746121811159c2932",
"e5920d4ea22826b67521aabc4060dab42405e86943f2122e3cd7aed60524a88e",
"72bcbead398f5c0af9a77f692d6698ecc33fb10028e39e2edecd80c16a26aa3d",
"aef3fb22f4da9f8d81bcfc1d7b47c0be179... | 1.289999 |
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