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:743402 | COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1 | c4e75a8a8e93b2afaf54cf6dc24ffbac0f810b95e16d5c299dd8bd45ec7cdce1 | [
"Oc1ccc2ccccc2c1N=Nc1nccs1",
"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(cccc3N(C)C)C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"COC(=O)c1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3ccc(N4CCOCC4)cc23)cc1",
"COCCOC(O)c1[nH]c2cc(-c3cccs3)cc(O)c2c1C",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(... | [
"7a7ec5d666ad8d434f2f4b0f60f0f3dd98f28291fb1d1c7b271288feee6c126a",
"21942a13a8889395610644e7ea53330aa7ecfe3d046e7935d2c9fd627cf45292",
"7a45a38913e8c894885871afeebb546279655ab0f9c5bf7f3743db35146fe1ad",
"918bbea65d76c65e84915dbb75c8c78f91aa2003f3cc8b6b5dca2b8751ef2da2",
"db203f96d8d85d1847972ffb9e972a689f7... | 1.015156 |
pubchem:743402 | COc1ccccc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)cs1 | c4e75a8a8e93b2afaf54cf6dc24ffbac0f810b95e16d5c299dd8bd45ec7cdce1 | [
"CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1",
"CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1",
"O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1",
"O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl",
"COCOc1cccc(CN2CCC2(C)C(=O)Nc2ccc(C)c(O)c2)c1",
"O=C1CC(c2ccccc2)CC2=Nc3ccccc3N=CC12",
"COC(=O)c... | [
"aa4ef3ba052c0ece18ffb0488a4e8d76eaf7d3cb132cdc79690fb9fcfdfe6bfe",
"debc1dbb785fe7ef678599197236688e55d77f3062a8fd59213618b9a9f14dfe",
"9a3206444706aab1232a347aed72f9f802a79bebb0bf9aebe4b7ff95c56dd650",
"92df887d722cca5f62e289b3388d3d255003f0230e9871b26b387d96618516a1",
"9321974b03f811af654c50de358d06cee90... | 1.015156 |
pubchem:743402 | CN(C)CCCNc1c2ccccc2nc2ccccc12 | 799a6b064e6c6fdfcc74917691fa7c53d1235b0ddb1ddca4583f9ad0608563cc | [
"CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1",
"CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1",
"O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1",
"O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Cl",
"COCOc1cccc(CN2CCC2(C)C(=O)Nc2ccc(C)c(O)c2)c1",
"O=C1CC(c2ccccc2)CC2=Nc3ccccc3N=CC12",
"COC(=O)c... | [
"aa4ef3ba052c0ece18ffb0488a4e8d76eaf7d3cb132cdc79690fb9fcfdfe6bfe",
"debc1dbb785fe7ef678599197236688e55d77f3062a8fd59213618b9a9f14dfe",
"9a3206444706aab1232a347aed72f9f802a79bebb0bf9aebe4b7ff95c56dd650",
"92df887d722cca5f62e289b3388d3d255003f0230e9871b26b387d96618516a1",
"9321974b03f811af654c50de358d06cee90... | 1.014911 |
pubchem:743402 | CN(C)CCCNc1c2ccccc2nc2ccccc12 | 799a6b064e6c6fdfcc74917691fa7c53d1235b0ddb1ddca4583f9ad0608563cc | [
"COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21",
"Cc1ccnc2c1ccc1cccnc12",
"CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO",
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1",
"Cc1[nH]c(=NC(=N)NC(=O)NC2CCCCC2)nc2ccccc12",
"CN1C(=O)c2cc(NC(=O)Cc3ccccc3)c... | [
"3517c7530e9215309522e2f710be32997f98e459f07e875b8b4057ca1a9486cb",
"856ce28069457e3c4145f1ff074c6c0580ce97ef18d5a3c06bb5fb73708020b7",
"9e955e67d4ed59b56664845175a11363ecc814f4491712ecaa8bcb3251a8e121",
"c49ce4cf62b9f36e7894b07c78d76b60ccc17ec4aa84d54c79241a4a399b1bd3",
"a81d7ac64ae3bd4a07ae2e54c530318ab3b... | 1.014911 |
pubchem:743402 | C=C1SC(=Nc2c(C)cc(C)cc2C)NC12CCCCC2 | fb2d6562e69f0150fac664144749b40f58cc786868f165bc091daf4afcd3b789 | [
"COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21",
"Cc1ccnc2c1ccc1cccnc12",
"CS(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccc(F)cc3)cc1)[C@@H]2CO",
"COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(C)on2)c1",
"Cc1[nH]c(=NC(=N)NC(=O)NC2CCCCC2)nc2ccccc12",
"CN1C(=O)c2cc(NC(=O)Cc3ccccc3)c... | [
"3517c7530e9215309522e2f710be32997f98e459f07e875b8b4057ca1a9486cb",
"856ce28069457e3c4145f1ff074c6c0580ce97ef18d5a3c06bb5fb73708020b7",
"9e955e67d4ed59b56664845175a11363ecc814f4491712ecaa8bcb3251a8e121",
"c49ce4cf62b9f36e7894b07c78d76b60ccc17ec4aa84d54c79241a4a399b1bd3",
"a81d7ac64ae3bd4a07ae2e54c530318ab3b... | 1.01483 |
pubchem:743402 | C=C1SC(=Nc2c(C)cc(C)cc2C)NC12CCCCC2 | fb2d6562e69f0150fac664144749b40f58cc786868f165bc091daf4afcd3b789 | [
"Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccccc1C=CC=NNC(=O)CCn1cnc2ccccc21",
"CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C",
"CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C",
"CCOC(=O)c1c(NC(... | [
"4643c777b441e70a8e15891324409dc8fd91a59280f3ead29b61bf48d46ad9a6",
"251cad780555f9507a8ae3a191d38d15d90d3587d0133ac375a62b55530dfc8b",
"5b009908de22137e1d01db91ef652df606d519f1315bea53c56929721bf4a285",
"f5cf346f070d4c4ff17054f38205964322587d25ebed322a9427c63a638373a4",
"c28c6cd5bc759eec96dd763bbec9a7e1e93... | 1.01483 |
pubchem:743402 | COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O | f2dbfc3fdea2b796a9ef42a0e5c02525611c1e0a2dbae143df069120dd779724 | [
"Cc1cc(C(=O)CCC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c(C)s1",
"CC(C)CC(NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C",
"COc1ccccc1C=CC=NNC(=O)CCn1cnc2ccccc21",
"CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(OC)c(OC)c2)c1C",
"CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C",
"CCOC(=O)c1c(NC(... | [
"4643c777b441e70a8e15891324409dc8fd91a59280f3ead29b61bf48d46ad9a6",
"251cad780555f9507a8ae3a191d38d15d90d3587d0133ac375a62b55530dfc8b",
"5b009908de22137e1d01db91ef652df606d519f1315bea53c56929721bf4a285",
"f5cf346f070d4c4ff17054f38205964322587d25ebed322a9427c63a638373a4",
"c28c6cd5bc759eec96dd763bbec9a7e1e93... | 1.014393 |
pubchem:743402 | COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1O | f2dbfc3fdea2b796a9ef42a0e5c02525611c1e0a2dbae143df069120dd779724 | [
"CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"NC(=O)c1cc(Cl)ccc1OCC(=O)NC1CC1",
"Cc1nn(C)c(C)c1C=CC(=O)O",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1ccc(-c2ccc3... | [
"949df36959fcccb8ec7827d8956b9f306a9a20bf3c05b7cf62c30a51889994a2",
"ae8f6b6cd47d9351ddb6fbaa18950e1823c7057f8433f07335f84a2b04707486",
"4de0530f83558ae3344cdb9805218ea4dad036cb46cab1598e7e4964f5b74e57",
"ec21aa93c53d17034075f353400f5cd4ad5f9c133ebadab0daa0a608637ee7a0",
"def0764d167a8c52e4a7706c2f111bc45a5... | 1.014393 |
pubchem:743402 | CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1 | 07b45d902814c570365c9ae2a64f9433accb4fa3e7d30c1a050222b8ee542f31 | [
"CC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O",
"NC(=O)c1cc(Cl)ccc1OCC(=O)NC1CC1",
"Cc1nn(C)c(C)c1C=CC(=O)O",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
"CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1",
"COc1ccc(-c2ccc3... | [
"949df36959fcccb8ec7827d8956b9f306a9a20bf3c05b7cf62c30a51889994a2",
"ae8f6b6cd47d9351ddb6fbaa18950e1823c7057f8433f07335f84a2b04707486",
"4de0530f83558ae3344cdb9805218ea4dad036cb46cab1598e7e4964f5b74e57",
"ec21aa93c53d17034075f353400f5cd4ad5f9c133ebadab0daa0a608637ee7a0",
"def0764d167a8c52e4a7706c2f111bc45a5... | 1.013337 |
pubchem:743402 | CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1 | 07b45d902814c570365c9ae2a64f9433accb4fa3e7d30c1a050222b8ee542f31 | [
"CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C",
"O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1",
"Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3",
"CCOc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1",
"Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1",
"O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2c... | [
"e385c3cb13527e6a343b5ffbcd7aa72bf2a88927800a5528b24375fb2555db6f",
"9be95703d4c92fbcddd6a359095a1e2a2fd4570735e56e77f5bc431d14f59231",
"43eae949eedc928def56bf54acb39163460dd8f4f896fd44d6b5480251b1e607",
"8fd3b801a62e840ecfaa4e1f56274370009a69d672e3cb8cae1e586aa91086c7",
"1fb399005073e0ad1695b3265b2e18c4b8a... | 1.013337 |
pubchem:743402 | CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23 | 595b054e59d0ad39a12172f276fbb8ed38dfc3a23a5640d6df5cd5693defba00 | [
"CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C",
"O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](CO)O1",
"Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCC3",
"CCOc1ccc(Cl)cc1C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1",
"Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1",
"O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2c... | [
"e385c3cb13527e6a343b5ffbcd7aa72bf2a88927800a5528b24375fb2555db6f",
"9be95703d4c92fbcddd6a359095a1e2a2fd4570735e56e77f5bc431d14f59231",
"43eae949eedc928def56bf54acb39163460dd8f4f896fd44d6b5480251b1e607",
"8fd3b801a62e840ecfaa4e1f56274370009a69d672e3cb8cae1e586aa91086c7",
"1fb399005073e0ad1695b3265b2e18c4b8a... | 1.013229 |
pubchem:743402 | CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23 | 595b054e59d0ad39a12172f276fbb8ed38dfc3a23a5640d6df5cd5693defba00 | [
"CN(C)CCn1c2ccccc2c2nc3ccc([N+](=O)[O-])cc3cc21",
"CCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O",
"COc1ccccc1Cc1c(-c2ccc(Cl)cc2)nc2ccc(Br)cn12",
"O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1",
"COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)o2)cc1",
"O=C(CN1CCN(S(=O)(=O)c2ccc(F)c... | [
"daf19f5b3065412f0393b02b2f76a1c9b9e48f0beb50c17db7df6c3be05267d5",
"ee222d3a43beae0b9965b0d1ac29e3268077b76b1c0a1eaf233ebbccbae25cd4",
"d94793bc6e8139861775ed8f04df82eb92ca12aed3363dd9aa0cf5a1d2b11f04",
"6f250cb2eff03c105c1d7c3da52ff3b217bd829f9cddab0dc8dfb0c19bef16bd",
"7cff06ee1125aacf9cff794401abf42c4d2... | 1.013229 |
pubchem:743452 | CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 72f4730daebc66c9ddaf2012f4d85c5bc357f7417ba4477ea56d285ba4e64e41 | [
"O=C(NCc1ccccc1Cl)c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1",
"CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C",
"COCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C",
"COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc... | [
"881a63c24f65d89fcae43779ff198ec7b2511b35baca62698d52893eb1e9749e",
"b368080787a6da0a3adb3c8d8e073c16f4179b2e65030cd4fa45ff9d8c1231be",
"8c75a4e17ba075e9707a2acdae9cb16bb0b82b98e0b2a8360196efea51167242",
"ec581ae15d4a1ff2d56e500be6075e0da0cd558163e29de71059a0d48c9e11af",
"6759d7d3a4fa58f9994613672f1a020ceba... | 1.015033 |
pubchem:743452 | CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 72f4730daebc66c9ddaf2012f4d85c5bc357f7417ba4477ea56d285ba4e64e41 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1",
"CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C",
"COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
... | [
"bf459e1969e81d4147cdf8d6b3ea6f87c4f429792b61d00f4c3c828f6a581ee6",
"f1dd851e7682b05d3bccc873b27bd10a7114f579c554e7b93425f58dc3c1fd77",
"c5e8ddf9f0671f7bfc658aed2203a01b43a3b26ff1288d18d34b5641d8103111",
"14339e946bec23c3f86897f784b8822315d66078ccb0db0a148fb908fc3ccce7",
"af2d6d332bf9dd20c776604f93e8ef784ce... | 1.015033 |
pubchem:743452 | Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCc4ccccc4Cl)O[C@H]2CO3)c1 | 4b1a7f9bf1b507653b315a16a56bfd49717e68dbf6d6e539771e5522ada3b3de | [
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1",
"CCCCN(CCCC)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C",
"COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(/C=C/c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1",
... | [
"bf459e1969e81d4147cdf8d6b3ea6f87c4f429792b61d00f4c3c828f6a581ee6",
"f1dd851e7682b05d3bccc873b27bd10a7114f579c554e7b93425f58dc3c1fd77",
"c5e8ddf9f0671f7bfc658aed2203a01b43a3b26ff1288d18d34b5641d8103111",
"14339e946bec23c3f86897f784b8822315d66078ccb0db0a148fb908fc3ccce7",
"af2d6d332bf9dd20c776604f93e8ef784ce... | 1.002559 |
pubchem:743452 | Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)[C@@H]2CC[C@H](CC(=O)NCc4ccccc4Cl)O[C@H]2CO3)c1 | 4b1a7f9bf1b507653b315a16a56bfd49717e68dbf6d6e539771e5522ada3b3de | [
"Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3... | [
"7d38ed66400c5a5782f8861dc7e09905d6cdde23f5afb48715ac7448f6a220a3",
"b2abdd2cd9c026c847f63e294ba291a4b30a4a990440eb4c08e2ee805ec8c962",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"7bbd6bc24dc978265f241b6b1ce29b0d6103b44a4617579be989cd2478687964",
"5f7baae70fb0e9e43676ea96321056dbffc... | 1.002559 |
pubchem:743452 | COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C | dc47cdc0a8560eb1edc62924704fe4de88bcb69b5f89a4385d2fbfb83677b655 | [
"Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1",
"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3... | [
"7d38ed66400c5a5782f8861dc7e09905d6cdde23f5afb48715ac7448f6a220a3",
"b2abdd2cd9c026c847f63e294ba291a4b30a4a990440eb4c08e2ee805ec8c962",
"0fbcc87ba67e0ae592db7d0edb5b86a9d73a7159c4742db29b4061a5d63a69fd",
"7bbd6bc24dc978265f241b6b1ce29b0d6103b44a4617579be989cd2478687964",
"5f7baae70fb0e9e43676ea96321056dbffc... | 1 |
pubchem:743452 | COCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C | dc47cdc0a8560eb1edc62924704fe4de88bcb69b5f89a4385d2fbfb83677b655 | [
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O",
"COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1",
"Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O... | [
"f5a4b0f328cfede5ad33fd3307c3d930924263ca6e05fd2ee163235983575f7e",
"b59582990d1deced316b2103bef3bd70d8d534672075e346b750f83a0ed9cb38",
"20dd8cf7732065350240e4b354b6c59fc6da5a99bfac2733f545d76deb2dbf49",
"2ca230cd2ebfc89f5bdca3358efe079d8464ff4bad6631c2f421e5a5dfb6d771",
"230c8277c8f79b549af681883884fb441d9... | 1 |
pubchem:743452 | COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C | fbee27832a7ec6c0849f2063af8363114a304cfc5b1e76c5a1cd6e491d21e9d0 | [
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCOCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O",
"COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1",
"Nc1ccc(Oc2ccc(Cl)cc2)cc1",
"C[C@@H]1CN([C@H](C)CO)S(=O)(=O... | [
"f5a4b0f328cfede5ad33fd3307c3d930924263ca6e05fd2ee163235983575f7e",
"b59582990d1deced316b2103bef3bd70d8d534672075e346b750f83a0ed9cb38",
"20dd8cf7732065350240e4b354b6c59fc6da5a99bfac2733f545d76deb2dbf49",
"2ca230cd2ebfc89f5bdca3358efe079d8464ff4bad6631c2f421e5a5dfb6d771",
"230c8277c8f79b549af681883884fb441d9... | 1 |
pubchem:743452 | COCC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C | fbee27832a7ec6c0849f2063af8363114a304cfc5b1e76c5a1cd6e491d21e9d0 | [
"CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(-n2cnnc2)ccc1Cl",
"CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21",
"O=C(c1ccc(CN2CCOCC2)cc1)N1CCc2ccccc21",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=... | [
"70a1119b8033b99eaf1f39805a7c2158feb32ba04bd0cc6db3b192912589e457",
"007cbc08e64d6a7981e0aec2a63f60f40cdbdff1c04af44fd78c62e1aa9d2be5",
"98f783735da3777fee4782c67926ffaa311993ccd6d4f7333e79700de4c0f122",
"b1e43c3e1d294dcd93a77ae6e5c93bfa7bd8dc76ef89487457fe17957d573d16",
"a9445b5f4cd498e7fdbe0b627c3f44d9de4... | 1 |
pubchem:743452 | CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 4781bc259ef69e659d890ae9b96b595be5aa2893d4fd5a51ce0d600e5f47c3c2 | [
"CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21",
"O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(-n2cnnc2)ccc1Cl",
"CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21",
"O=C(c1ccc(CN2CCOCC2)cc1)N1CCc2ccccc21",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=... | [
"70a1119b8033b99eaf1f39805a7c2158feb32ba04bd0cc6db3b192912589e457",
"007cbc08e64d6a7981e0aec2a63f60f40cdbdff1c04af44fd78c62e1aa9d2be5",
"98f783735da3777fee4782c67926ffaa311993ccd6d4f7333e79700de4c0f122",
"b1e43c3e1d294dcd93a77ae6e5c93bfa7bd8dc76ef89487457fe17957d573d16",
"a9445b5f4cd498e7fdbe0b627c3f44d9de4... | 1 |
pubchem:743452 | CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)COC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 4781bc259ef69e659d890ae9b96b595be5aa2893d4fd5a51ce0d600e5f47c3c2 | [
"O=C(CN=C1NS(=O)(=O)c2ccccc21)Nc1ccccc1N1CCCCCC1",
"CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21",
"O=S(=O)(NCCc1ccncc1)c1ccccc1",
"CNC[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C",
"Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCc2ccncc2)c1C",
"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC... | [
"6271d4c8f259de5ddda1e7f3b3bae1852050e68a806b526c16de07da0aad0e69",
"46c13b915903c596efb15797547b3d5195fe428f52358ab0c13e1888ca36da4e",
"f2e1876c60f0cc9a6c18244a74a0e5ad63c843a876418b74fbb5f33bd3ed2bc0",
"227ef908ed127f984ae9d7e6d51d0f70a123a219e3a036fa90208100785d1614",
"96a17348798349205471e5105f3336647f4... | 1 |
pubchem:743464 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)cc1",
"Cc1cccc(NC(=O)CNC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C",
"N#Cc1ccc(-c2ccc(C3... | [
"abd08cc56f4c3ae19af2ba50aaa19ee77f6bca0a3975c2afe3cf8b33f97c61db",
"1c152382bff0ca5196dbad065019a133f260f1a592f8e11bf256bc1b335a2784",
"5fbfbee203eb0a2aa8d9215d23421ccd5efa2e6609bb23831c78cc39556b07eb",
"efa7c555ea381f7e923f0a7848e1b70bfe4b2f6c00a55720abc7703160c78af8",
"d87c435a7aefe1f06cd23671fee3eed8647... | 1.03693 |
pubchem:743464 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1",
"Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1",
"O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2ccccc2)cc1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"Cn1c(Cl)cnc1/C=C/C(=O)c1cc(Cl)ccc1O"... | [
"dbdf8de623a3a792bbe1acc36a80f979ff3f636daaf2ace2c253afe66aaaf3ba",
"a95918c1604170497a95596518656f7d3d955dc1b034c774fe53840297b90052",
"7dbcf256551df5668454b5a7782706962cb1ed6804e859ac718b13feebbef888",
"eab7300344d77681e0bc15aca3a583e2f0e738dd311179633b4c18e1b9ba6ceb",
"171387686d23ed63223efc0c72aba8b7944... | 1.03693 |
pubchem:743464 | Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 | 648e38e6797f743a26026b9bcd58eaeb52b9984d4ade4f7500d08d1c043449c5 | [
"O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1",
"Cc1ccc(Cn2ncc(Cl)c(Cl)c2=O)cc1",
"O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)C2c1ccc(-c2ccccc2)cc1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"Cn1c(Cl)cnc1/C=C/C(=O)c1cc(Cl)ccc1O"... | [
"dbdf8de623a3a792bbe1acc36a80f979ff3f636daaf2ace2c253afe66aaaf3ba",
"a95918c1604170497a95596518656f7d3d955dc1b034c774fe53840297b90052",
"7dbcf256551df5668454b5a7782706962cb1ed6804e859ac718b13feebbef888",
"eab7300344d77681e0bc15aca3a583e2f0e738dd311179633b4c18e1b9ba6ceb",
"171387686d23ed63223efc0c72aba8b7944... | 1 |
pubchem:743464 | Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 | 648e38e6797f743a26026b9bcd58eaeb52b9984d4ade4f7500d08d1c043449c5 | [
"CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1",
"O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1",
"Cn1nnnc1SCC(=O)NCc1cccc(C(=O)O)c1",
"O=c1[nH]c2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2Cc2ccccc2)CC1",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=... | [
"85166d7df941749726d8f4f0e1858411d4a4c76c1ef49f0f3919afeb86b550f1",
"b953ba4382a326cbc8cedc849c1d168bcdd75291d50853a9725215e7a4d15932",
"aba99dd8957ca8f97b0a7d728e1493feb8776be3fe52527c24c4b578302c65c4",
"c2a56b3b4e0666148011448a97ef7eb46786bf9b47ad4b82a844221a04c1ebbf",
"6524e025f2b8239ced0eb2747ffa4d00559... | 1 |
pubchem:743464 | CCCN(CC)c1ncnc2[nH]ncc12 | 4886591ffe4a5018663539d5e9c554b80d33f175a1e10d3052f581b7274cbf02 | [
"CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4c[nH]c5cc(C(F)(F)F)ccc5c4=O)c3)cc2C(F)(F)F)CC1",
"O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1",
"Cn1nnnc1SCC(=O)NCc1cccc(C(=O)O)c1",
"O=c1[nH]c2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2Cc2ccccc2)CC1",
"C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=... | [
"85166d7df941749726d8f4f0e1858411d4a4c76c1ef49f0f3919afeb86b550f1",
"b953ba4382a326cbc8cedc849c1d168bcdd75291d50853a9725215e7a4d15932",
"aba99dd8957ca8f97b0a7d728e1493feb8776be3fe52527c24c4b578302c65c4",
"c2a56b3b4e0666148011448a97ef7eb46786bf9b47ad4b82a844221a04c1ebbf",
"6524e025f2b8239ced0eb2747ffa4d00559... | 1 |
pubchem:743464 | CCCN(CC)c1ncnc2[nH]ncc12 | 4886591ffe4a5018663539d5e9c554b80d33f175a1e10d3052f581b7274cbf02 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O",
"Cc1nc2ccccn2c1C(=O)/C=C/c1ccc(F)cc1",
"CC[C@H](C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)... | [
"178424ff21345805f369c8533a174e91f27ba84d00f3a483d833dd29d3895df8",
"581725d4bb0aa59d56c05bde0d930630cfa5c8dfd8a17a8667e0a5bd7a88a9c4",
"ae6ad98c736ac8c1c2201a66b4733de80315bef1f02fcf147ff2fab84fe8824a",
"7d9e1828a5b29d7a40db0936db949d12c0c7aaaef73a9571cd3281ec81179958",
"8fcfcf811c0d542002de892944affe3e41d... | 1 |
pubchem:743464 | CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2 | 64befccd5251c97713ba22bb1f383ad10623b2645647b5beaaeb1f310b4af819 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O",
"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O",
"Cc1nc2ccccn2c1C(=O)/C=C/c1ccc(F)cc1",
"CC[C@H](C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)... | [
"178424ff21345805f369c8533a174e91f27ba84d00f3a483d833dd29d3895df8",
"581725d4bb0aa59d56c05bde0d930630cfa5c8dfd8a17a8667e0a5bd7a88a9c4",
"ae6ad98c736ac8c1c2201a66b4733de80315bef1f02fcf147ff2fab84fe8824a",
"7d9e1828a5b29d7a40db0936db949d12c0c7aaaef73a9571cd3281ec81179958",
"8fcfcf811c0d542002de892944affe3e41d... | 1 |
pubchem:743464 | CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2 | 64befccd5251c97713ba22bb1f383ad10623b2645647b5beaaeb1f310b4af819 | [
"N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N",
"Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1",
"Nc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]",
"Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1",
"CCN(CC(=O)NCc1ccc(C... | [
"53e7736ecbf302b38a1f40516d54f7f160341fb1e6ec33aa39b0be4dc2a61cb5",
"8e1cfa1074e9944cd220c8d44298cc346eed8ffec7ff66ae2927dbe96ebbe0f6",
"6f4081dc30d232915bccb8ee725cd3e4314d734c09d6089625d4d59899fc211e",
"0ab613088b729e8ae6211dfec96acd134b65d4a29c6fa7a405194a33b3a35363",
"4655ea75770c4afceac1f6a4fddfa14d1c0... | 1 |
pubchem:743464 | O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])o1 | 4d815c6446247e096bbc593d42b526a9afdfbe90180f623a7bcd7a3ef1212e02 | [
"N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N",
"Cc1cc2c(c(/C=C/C(=O)c3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C",
"C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1cccc(F)c1",
"Nc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]",
"Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1",
"CCN(CC(=O)NCc1ccc(C... | [
"53e7736ecbf302b38a1f40516d54f7f160341fb1e6ec33aa39b0be4dc2a61cb5",
"8e1cfa1074e9944cd220c8d44298cc346eed8ffec7ff66ae2927dbe96ebbe0f6",
"6f4081dc30d232915bccb8ee725cd3e4314d734c09d6089625d4d59899fc211e",
"0ab613088b729e8ae6211dfec96acd134b65d4a29c6fa7a405194a33b3a35363",
"4655ea75770c4afceac1f6a4fddfa14d1c0... | 1 |
pubchem:743464 | O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])o1 | 4d815c6446247e096bbc593d42b526a9afdfbe90180f623a7bcd7a3ef1212e02 | [
"COCCSc1ccccc1C(=O)Nc1cc(C)on1",
"Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1ccccc1",
"CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1",
"Cc1cc(C)cc(OC(=O)C[S+]([O-])c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1",
"COC(=O)c1nn(-c2ccccc2)ccc1=O",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O",
"... | [
"3ba0d0968d1ca71853c195dd597ed6439b04c71b77e6159402553de57948da92",
"dda4ba8c2852cc33df6f5dafa47f83b5af1722b4653380a65a84be9a30cf2aba",
"b4c01734a01c2d648849ec5fb6bac191eb52093697cea77e2c9d0ed1fd9ee0c8",
"a419bfc414e0e0e785db3b4aefe3735460ac3a40ad5dbfb757a4778751577a4c",
"0b72d2d6a7063a6eb59539a8428e7bcb620... | 1 |
pubchem:743474 | Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl | 73612893454d4e9bf2c401510c2f1308ae3c4044afa254e699a5ef7dd511e9a3 | [
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)c... | [
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede992... | 1 |
pubchem:743474 | Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl | 73612893454d4e9bf2c401510c2f1308ae3c4044afa254e699a5ef7dd511e9a3 | [
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2... | [
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84... | 1 |
pubchem:743474 | Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2 | f82e12673b1e8f65303238c10f1e793f5fbdad213df326b07a9f8544beaa3bdf | [
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2... | [
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84... | 1 |
pubchem:743474 | Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2 | f82e12673b1e8f65303238c10f1e793f5fbdad213df326b07a9f8544beaa3bdf | [
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O... | [
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303a... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1 | 07586fc47b602356ff79ee0c36b90ff57e2ca61599b881bb7fb36569fb92e3b1 | [
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O... | [
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303a... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(F)cc1 | 07586fc47b602356ff79ee0c36b90ff57e2ca61599b881bb7fb36569fb92e3b1 | [
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s... | [
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac377... | 1 |
pubchem:743474 | NS(=O)(=O)c1ccc(N=C2CC(=O)C(=O)c3ccccc32)cc1 | 5ee5d4edb490c3c69a8f7b785af6ddd83ee6b00765dfe17b38e7a7c7df8e1bde | [
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s... | [
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac377... | 1 |
pubchem:743474 | NS(=O)(=O)c1ccc(N=C2CC(=O)C(=O)c3ccccc32)cc1 | 5ee5d4edb490c3c69a8f7b785af6ddd83ee6b00765dfe17b38e7a7c7df8e1bde | [
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"C... | [
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40... | 1 |
pubchem:743474 | O=c1[nH]c(O)cc2ccccc12 | e2f1cfdc0d4b09d0529f512c60b771bbe7ddf5a1c04cfa05bd9605b5b4e5b300 | [
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"C... | [
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40... | 1 |
pubchem:743474 | O=c1[nH]c(O)cc2ccccc12 | e2f1cfdc0d4b09d0529f512c60b771bbe7ddf5a1c04cfa05bd9605b5b4e5b300 | [
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1"
] | [
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f20... | 1 |
pubchem:743474 | O=C1CC(=Nc2ccccc2)c2ccccc2C1=O | f6119bfeaf706692f993a33f6d99ca77faab1632de3a310b2612843699fdc7e9 | [
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1"
] | [
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f20... | 1 |
pubchem:743474 | O=C1CC(=Nc2ccccc2)c2ccccc2C1=O | f6119bfeaf706692f993a33f6d99ca77faab1632de3a310b2612843699fdc7e9 | [
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O... | [
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f76... | 1 |
pubchem:743474 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O... | [
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f76... | 1 |
pubchem:743474 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=... | [
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d813145... | 1 |
pubchem:743474 | COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC | 6d9bf9b952022d8e6982cb4e6ee42277b55312cc458889a92941aefad954b01a | [
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=... | [
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d813145... | 1 |
pubchem:743474 | COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC | 6d9bf9b952022d8e6982cb4e6ee42277b55312cc458889a92941aefad954b01a | [
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)... | [
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d... | 1 |
pubchem:743474 | C=c1ccc2c(O)c(O)c3ccc(=C)c(C)c3c2c1C | 1dfca0e3925763a33372c4a247d691d4eee26f62b914bf10ac6326d1a01c5756 | [
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)... | [
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d... | 1 |
pubchem:743474 | C=c1ccc2c(O)c(O)c3ccc(=C)c(C)c3c2c1C | 1dfca0e3925763a33372c4a247d691d4eee26f62b914bf10ac6326d1a01c5756 | [
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(... | [
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad6... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1 | 60f16f63fe360c2c25c5c73bd6429a91291447b8354cb29815a90ef7c5326872 | [
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(... | [
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad6... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1 | 60f16f63fe360c2c25c5c73bd6429a91291447b8354cb29815a90ef7c5326872 | [
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1"
] | [
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833... | 1 |
pubchem:743474 | Cc1ccc(N=C2CC(=O)C(=O)c3ccccc32)cc1 | d35d329938d820d695014dcc50d753221989038efe3607469fb6167b2eec0a4c | [
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1"
] | [
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833... | 1 |
pubchem:743474 | Cc1ccc(N=C2CC(=O)C(=O)c3ccccc32)cc1 | d35d329938d820d695014dcc50d753221989038efe3607469fb6167b2eec0a4c | [
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)c... | [
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9db... | 1 |
pubchem:743474 | O=C(N=C1CC(=O)c2ccccc2C1=O)c1ccccc1 | 6dffe17c285c037988dd34fe4f4f63468294db101aac7b4eb914c0bf5bde494e | [
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)c... | [
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9db... | 1 |
pubchem:743474 | O=C(N=C1CC(=O)c2ccccc2C1=O)c1ccccc1 | 6dffe17c285c037988dd34fe4f4f63468294db101aac7b4eb914c0bf5bde494e | [
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1O... | [
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl | f2cc54d7b043e7f52abe8658739b0bbd83b1d50a90f1f2bd71798f5e60e85145 | [
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1O... | [
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6... | 1 |
pubchem:743474 | O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ncc(C(F)(F)F)cc1Cl | f2cc54d7b043e7f52abe8658739b0bbd83b1d50a90f1f2bd71798f5e60e85145 | [
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)... | [
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2... | 1 |
pubchem:743474 | CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 | e5f8fc82b24f3b618968bd8e145f4190a509e3bcc7dcfeb7e35a664d24373cfb | [
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)... | [
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2... | 1 |
pubchem:743474 | CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21 | e5f8fc82b24f3b618968bd8e145f4190a509e3bcc7dcfeb7e35a664d24373cfb | [
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O"
] | [
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcf... | 1 |
pubchem:743474 | COc1ccc(Cn2c(O)c3ccccc3cc2=O)cc1 | 8968d278fcd0ea39c64190fd5215857297f9b9391f6778a8b6da334088f588ec | [
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O"
] | [
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcf... | 1 |
pubchem:743474 | COc1ccc(Cn2c(O)c3ccccc3cc2=O)cc1 | 8968d278fcd0ea39c64190fd5215857297f9b9391f6778a8b6da334088f588ec | [
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
... | [
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0... | 1 |
pubchem:743474 | CCOC(=O)N=Nc1c2ccccc2c2nc3[nH]onc3nc12 | e5bc185fc25a7a146d5ef4de8a7854672ad5139a99cd58656258839efb959a15 | [
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
... | [
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0... | 1 |
pubchem:743474 | CCOC(=O)N=Nc1c2ccccc2c2nc3[nH]onc3nc12 | e5bc185fc25a7a146d5ef4de8a7854672ad5139a99cd58656258839efb959a15 | [
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)c... | [
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede992... | 1 |
pubchem:743474 | O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1 | 43055a90d66dd888a59213bd509d2909dcc584fb7c2a2acebd7d881828989353 | [
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)c... | [
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede992... | 1 |
pubchem:743474 | O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1 | 43055a90d66dd888a59213bd509d2909dcc584fb7c2a2acebd7d881828989353 | [
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2... | [
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84... | 1 |
pubchem:743474 | Cc1ccc(-n2c(O)c3c(c2O)C2c4ccccc4C=CN2C3C(=O)c2ccco2)cc1 | 7334f8d5867d2aa354511ac86e23ee31e05696100d04f11e614ae03145ee788c | [
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2... | [
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84... | 1 |
pubchem:743474 | Cc1ccc(-n2c(O)c3c(c2O)C2c4ccccc4C=CN2C3C(=O)c2ccco2)cc1 | 7334f8d5867d2aa354511ac86e23ee31e05696100d04f11e614ae03145ee788c | [
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O... | [
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303a... | 1 |
pubchem:743474 | O=C(N=C1C(=O)c2ccccc2C(=O)C1NC1CCS(=O)(=O)C1)c1ccccc1 | 19bb0cd6d8ddff30854cf95bf7f2d204142e77d82b586315cd78035528176533 | [
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O... | [
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303a... | 1 |
pubchem:743474 | O=C(N=C1C(=O)c2ccccc2C(=O)C1NC1CCS(=O)(=O)C1)c1ccccc1 | 19bb0cd6d8ddff30854cf95bf7f2d204142e77d82b586315cd78035528176533 | [
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s... | [
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac377... | 1 |
pubchem:743474 | COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1 | 2666da7fd3a3c6127d9c27ea3cfbdef8450aaca0ed44d36a31eda7c1218b9c23 | [
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s... | [
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac377... | 1 |
pubchem:743474 | COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1 | 2666da7fd3a3c6127d9c27ea3cfbdef8450aaca0ed44d36a31eda7c1218b9c23 | [
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"C... | [
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40... | 1 |
pubchem:743474 | CCc1cc[n+](C2C(=O)c3ccccc3C(=O)C2=NS(=O)(=O)c2cccs2)cc1 | 6bfbbf3fe29ba531bba48a67b2ebd71b10b7169f0c0fe57527cfce636667b458 | [
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"C... | [
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f7603e76fffc54d12abbab71d32794f8",
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40... | 1 |
pubchem:743474 | CCc1cc[n+](C2C(=O)c3ccccc3C(=O)C2=NS(=O)(=O)c2cccs2)cc1 | 6bfbbf3fe29ba531bba48a67b2ebd71b10b7169f0c0fe57527cfce636667b458 | [
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1"
] | [
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f20... | 1 |
pubchem:743474 | COc1ccc2noc3c2c1C(=O)c1ccccc1-3 | 7b89227af965bc211c1f41a2e1f0c63e48e66902fd10013aaee1b8abb1d3a01b | [
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1"
] | [
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d81314540c34518dc8f874312bced765ff1a",
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f20... | 1 |
pubchem:743474 | COc1ccc2noc3c2c1C(=O)c1ccccc1-3 | 7b89227af965bc211c1f41a2e1f0c63e48e66902fd10013aaee1b8abb1d3a01b | [
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O... | [
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f76... | 1 |
pubchem:743474 | CC1(C)C=C2C(=NN(c3ccccc3)C(=N)C2C#N)CO1 | 24ffaa8b64d0624debba7d7070923d0a0ec19c56b2d431a563eb2d5c71fff6f0 | [
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC",
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O... | [
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d57f8a53d585b3046d7597c6c38a92",
"e2ab9b6c8565ab8a2fdff9b27e5358ee1f0d1ca106b1b9c787963fa374cce616",
"b07b670f16ad408d357b89184a169920f76... | 1 |
pubchem:743474 | CC1(C)C=C2C(=NN(c3ccccc3)C(=N)C2C#N)CO1 | 24ffaa8b64d0624debba7d7070923d0a0ec19c56b2d431a563eb2d5c71fff6f0 | [
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=... | [
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d813145... | 1 |
pubchem:743474 | CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O | be0841cb3eebcaa363dbbcdf876fd63bfbbe76c5b1d3ae8048a066e294f3cb83 | [
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21",
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=... | [
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad623177e20c0a8f38a764ddaada0764",
"7f558435eb99d1618735f325cfb55ede9922408575031d97a8ee0175bb9b0afd",
"3ee566f1de32397ecf5feb751d13d813145... | 1 |
pubchem:743474 | CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O | be0841cb3eebcaa363dbbcdf876fd63bfbbe76c5b1d3ae8048a066e294f3cb83 | [
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)... | [
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d... | 1 |
pubchem:743474 | O=C(C=Cc1ccc(O)cc1)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCCCC2)cc1 | ff974f94a7f9da91fe5759812e95877244d63d7d5e1ed09f1ac6aede0649949e | [
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1",
"O=C(c1ccco1)C1c2c(c(O)n(-c3ccc(Br)cc3)c2O)C2c3ccccc3C=CN12",
"COc1cc(NC(=O)COC(=O)... | [
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833e5aee56da09921ed0121d5e6970ad",
"6d94f6d4729ebe70299ee844aaa86b4cd84856dfaf37385b2268c4e27f7f73d1",
"a612765876e66f86b900ade42ba57d0346d... | 1 |
pubchem:743474 | O=C(C=Cc1ccc(O)cc1)c1ccc(N=C2C(=O)c3ccccc3C(=O)C2N2CCCCC2)cc1 | ff974f94a7f9da91fe5759812e95877244d63d7d5e1ed09f1ac6aede0649949e | [
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(... | [
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad6... | 1 |
pubchem:743474 | O=c1c2ccccc2cc(O)n1Cc1ccccc1 | e4f76f61b7792dbdd2b1344957b200f54fd7ce9117daaa54735c9753fae5b24f | [
"O=C(O)CSc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2c1O",
"CC1CCCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)C1C",
"O=C1OC(Nc2cc(Br)cc3cccnc23)c2ccccc21",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"CC(=O)c1ccc(NC(=S)Nc2cccc3cnccc23)cc1",
"O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1",
"CCCCn1c(... | [
"b48f9b8ced30fdf942c957d27f3e34c36e2709c01603246a8ffd5eeb458d23e6",
"a3e9dcd6f6d18ff66526ec1cb6fe5e2ac40a30ca1ca39566e82962901da51913",
"38e42e1b05507319af3cc870965bfdaf9dbfc3ee815a5cf82dfd70259fdb268a",
"1bfcf33b904cf039a29d35f83d1d12a303abdf44f5c6c49e7b570263ae96d738",
"9475ddd86dcaf06c02541c732bcb14e8ad6... | 1 |
pubchem:743474 | O=c1c2ccccc2cc(O)n1Cc1ccccc1 | e4f76f61b7792dbdd2b1344957b200f54fd7ce9117daaa54735c9753fae5b24f | [
"O=c1[nH]c(Nc2ccccc2)cc2cc(Br)ccc12",
"Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O",
"COC1C(=N)C(=O)c2nc(C)ccc2C1=O",
"CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1",
"COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC",
"NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1",
"O=c1c2ccccc2cc(O)n1CCc1ccccc1"
] | [
"bf345b8c95746d4f0756aafbb36c067bfcfdc06b5d8208b3ed74d9f727cce388",
"ccd2bc9d4782751342258f555626f3f7f209eaf5c1af4d4f497036cb63f49888",
"0c98d87be3c233d4755cc77ac1ad6c165f6038ac34be7cc1294876a4804421ac",
"db7db5f2e6df0c7ef0fbcf5d50c8b7ac3775889eab780f94dba4a0ff350fcbd8",
"5e8c4fa0c0b0d84353eac7e0f4705812833... | 1 |
pubchem:755 | Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)s1 | 78c84012c6cdcad8786c2edac330bf2d35e3e390175df6ae9c0240ea921d559a | [
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]... | [
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf... | 1 |
pubchem:755 | Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)s1 | 78c84012c6cdcad8786c2edac330bf2d35e3e390175df6ae9c0240ea921d559a | [
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3... | [
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1 | 5b10b34931f4edf79f9c06118024f4357e2129dee1dd7aa480e765f922dd2f5e | [
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3... | [
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7... | 1 |
pubchem:755 | CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1 | 5b10b34931f4edf79f9c06118024f4357e2129dee1dd7aa480e765f922dd2f5e | [
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954... | 1 |
pubchem:755 | COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC | 2854d2e037c7775be02f75441f87f7bd8104b75dd93c9c363b9ac644368419d1 | [
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954... | 1 |
pubchem:755 | COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC | 2854d2e037c7775be02f75441f87f7bd8104b75dd93c9c363b9ac644368419d1 | [
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3... | [
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487... | 1 |
pubchem:755 | O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1 | b8f48710d2cc3f0e1e19e3f61d6ce6a1072b6a7ea958df414573349c595eaaac | [
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3... | [
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487... | 1 |
pubchem:755 | O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)o1 | b8f48710d2cc3f0e1e19e3f61d6ce6a1072b6a7ea958df414573349c595eaaac | [
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43... | [
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501... | 1 |
pubchem:755 | CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1 | 07c2f085353ceb8b61e1e03252e83524387d117b962478a1bfa45890ef46a916 | [
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1",
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43... | [
"4c3e873d25884876c42f8eca016e727517c2d4217c730df5ce4370901df2ce1e",
"7b986698552c26f661b4eb75e69c7d0a3f7a9e60282357a916b3114a89fed9be",
"ad11925a13b68503fccf21254f365c9f5eda8f016f1ed8aa6ad26391c42a17d3",
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501... | 1 |
pubchem:755 | CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1 | 07c2f085353ceb8b61e1e03252e83524387d117b962478a1bfa45890ef46a916 | [
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccc... | [
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7... | 1 |
pubchem:755 | N#CCCS(=O)(=O)c1nnnn1-c1ccccc1 | 0dd5c2573e9c807494ecdcd8a1ca612bf195276a9bdce94f90c68e53a5e89b7a | [
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccc... | [
"3d8f9fd3600f709952b56d4fa675b0c9ce6572ff06c772607e577a8220999152",
"10fe1bb4bf8e5ecce7db411f3d040516954b3078c8149f13ef13a8b92c339728",
"06a053b784fe9792331d189258cc91d28051f93911ec46211d80bc4ec0b74242",
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7... | 1 |
pubchem:755 | N#CCCS(=O)(=O)c1nnnn1-c1ccccc1 | 0dd5c2573e9c807494ecdcd8a1ca612bf195276a9bdce94f90c68e53a5e89b7a | [
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3cc... | [
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c... | 1 |
pubchem:755 | CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | fc61f736fae3bd0706fa79c9cf5bec2b70dd5edc1d08f87c7b3bbc4d7dcbbefd | [
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)c2O)cc1",
"COCCOC(O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C",
"CN(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1",
"COc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1",
"CCOc1ccc(C2=Nn3c(nnc3-c3cc... | [
"02c70c6cef8bdd6a0dde8653cc2c3b0e8709fbf12a5794c6d142d50f0364570a",
"f2c50bb64ac5e6b97ca2979f32a5f1c8487d0411b2dafbb4332f865534515186",
"9370432817a13475f42e324f3755c71cbbcaeb42257caf366ee3222423513da1",
"220a577b7794e295d6f101c1e14a1b65862fef5b50763fdd2d8f658b614fa553",
"4c3e873d25884876c42f8eca016e727517c... | 1 |
pubchem:755 | CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | fc61f736fae3bd0706fa79c9cf5bec2b70dd5edc1d08f87c7b3bbc4d7dcbbefd | [
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c... | [
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6... | 1 |
pubchem:755 | Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1 | 2a870fd03e610bc70f4e43dbff4db8ec4680aaea3350cbee67ff2eedc76a8dca | [
"OCC12C=CC(O1)c1c2c(O)n(-c2ccc(-c3ccccc3)cc2)c1O",
"CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1",
"COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1",
"COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2",
"COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2",
"CCCOCCOC(O)c1[nH]c2cc(-c3cc(OC)ccc3OC)cc(O)c2c1C",
"CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c... | [
"d4792800999662d0fce5328c578db0d5fda40e5d7e666c6bd5ce7ca0ab3e7d92",
"0a8e85eaca2f182920994b3ff3b0f624501dced027f518acfc6cce9d6ae7becf",
"dfa122ea253d3e105dd282d1120276aae652c023050ce8ab05abb6d893a99d30",
"dbd32c90cf27c431af3ec1f30d148d24bdae5308394c61e5e8e717b57ed81c13",
"3d8f9fd3600f709952b56d4fa675b0c9ce6... | 1 |
pubchem:755 | Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1 | 2a870fd03e610bc70f4e43dbff4db8ec4680aaea3350cbee67ff2eedc76a8dca | [
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1",
"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1",
"CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1",
"COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\\S(=O)(=O)c3ccccc3)N1CC2",
"CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21",
"N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1",
"COc1ccc(-n2c(O)cc(NCc3ccncc3)... | [
"cd7abd12070d14fc59ee1e8ee093b3131b3e9405e4c694a71016e7204f03e4be",
"8d2c1ad079f78881205fbaeb1addcb02ac7888af511bf05c64dbcc938ec54da6",
"b99f60fca90ace32c93baf0bd5f7e2f0daf891256e073d7ac3a4d63ce3d09443",
"e4c0845e9af8462cf9191255d7e7db30fbcdcb19e8ed17dacdf3a9ca4347303c",
"02c70c6cef8bdd6a0dde8653cc2c3b0e870... | 1 |
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