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:720709 | COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(Cl)ccc1Cl | ca4a2bde8da7e22c85c34f0247889ec9c6bc2f9112603b4017cea77a028bd897 | [
"CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21",
"CN1C(=O)c2cccc3c(N)ccc(c23)C1=O",
"Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1",
"COc1ccc(C(NCC(=O)Nc2c(C)cccc2C)c2ccccc2)cc1",
"CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(Br)cc1",
"Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N",
"C/C(=N\\NC(=O)c1ccn(C)n1)c1cccc(NC(=O... | [
"85010bc26957dcb9139e25e280ea84c6d2ddb82ef3468efe2a5d54f3d13c6ffc",
"97400a730505bdb78e30887a4cca32f7307eff942930a35521f8082822c29379",
"810f6ff5088565e42c356fa8ffaba4f05ac6425720e11a3a085ddb60211d91cc",
"1d8707afa883236a9d7e50493d0e8096c2d94824104d95d9f743bfb565087f0f",
"29d7b07ca6731943dce35f53110054fe749... | 1.25 |
pubchem:720709 | COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(Cl)ccc1Cl | ca4a2bde8da7e22c85c34f0247889ec9c6bc2f9112603b4017cea77a028bd897 | [
"C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1",
"COc1ccccc1/C=C/C=C1\\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O",
"COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1",
"O=C(NC1CCCCC1)C1CSC2c3ccccc3C(=O)N12",
"CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1",
"CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1",
"O=C(CSc1nnc2ccc(-... | [
"8654ee3a9d153f63a7add51028367df3cc002b103afe115f2a27a8462f50a42c",
"8c40aabd86b44c1e29b5875e851b8dd921f05f309ac51929bf02a2ee4857d5dd",
"f270ae7a3841d45f3fb5c627583ba69ebc996c948e460200ea14c6a0d444e9b1",
"1d3ab4b4e889b7e78d82f86077ded0cdd83c96c86ffb97898405885a140caef7",
"8511c0f80d4b2bea51fb651d33ac52dfc37... | 1.25 |
pubchem:720709 | COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC | dfdf1437fb95d3b3fc55827891ba0d67fe221aa563dac21c45f3651eecc65292 | [
"C[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1",
"COc1ccccc1/C=C/C=C1\\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O",
"COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1",
"O=C(NC1CCCCC1)C1CSC2c3ccccc3C(=O)N12",
"CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1",
"CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1",
"O=C(CSc1nnc2ccc(-... | [
"8654ee3a9d153f63a7add51028367df3cc002b103afe115f2a27a8462f50a42c",
"8c40aabd86b44c1e29b5875e851b8dd921f05f309ac51929bf02a2ee4857d5dd",
"f270ae7a3841d45f3fb5c627583ba69ebc996c948e460200ea14c6a0d444e9b1",
"1d3ab4b4e889b7e78d82f86077ded0cdd83c96c86ffb97898405885a140caef7",
"8511c0f80d4b2bea51fb651d33ac52dfc37... | 1.25 |
pubchem:720709 | COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC | dfdf1437fb95d3b3fc55827891ba0d67fe221aa563dac21c45f3651eecc65292 | [
"O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)c1ccc2c(c1)OCO2",
"CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1",
"CSCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1",
"CC(=O)Oc1ccc2c(c1)O/C(=C\\c1ccncc1)C2=O",
"O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1",
"Cc1ccccc1N(C)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1",
"Nc1ncnc2c1n... | [
"dc15886ef0f3d318bdb23bc41d1a5f87fee59405c5cf4dc346658b5bbd227194",
"21418df9436cbf294c474636d182571cf1d712a6b7094d7a2cf2214913aaae69",
"8cb25fa60c951fa2e9bc0678fd1be203b32d3e2bb5ed7c58f464a4170bbbedc1",
"f769bde0cae7be1c07300aa3a0c20ce9488da6957d48ca52e2cac55d72fe2384",
"ac7fb605fce7ebbb4fc3320d976acd08ae6... | 1.25 |
pubchem:720709 | COCCN=c1scc(-c2ccco2)n1N=Cc1ccc(O)c(O)c1O | 61de2720dd3bec26c052d77b5ca21d79a83fb1bbd04d1eb375ee03cf70e5cc81 | [
"O=C1C(=O)N(Cc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)c1ccc2c(c1)OCO2",
"CCc1ccc(C(=O)COC(=O)c2ccc(Cl)nc2)cc1",
"CSCC(C)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1",
"CC(=O)Oc1ccc2c(c1)O/C(=C\\c1ccncc1)C2=O",
"O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1",
"Cc1ccccc1N(C)C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1",
"Nc1ncnc2c1n... | [
"dc15886ef0f3d318bdb23bc41d1a5f87fee59405c5cf4dc346658b5bbd227194",
"21418df9436cbf294c474636d182571cf1d712a6b7094d7a2cf2214913aaae69",
"8cb25fa60c951fa2e9bc0678fd1be203b32d3e2bb5ed7c58f464a4170bbbedc1",
"f769bde0cae7be1c07300aa3a0c20ce9488da6957d48ca52e2cac55d72fe2384",
"ac7fb605fce7ebbb4fc3320d976acd08ae6... | 1.25 |
pubchem:720709 | COCCN=c1scc(-c2ccco2)n1N=Cc1ccc(O)c(O)c1O | 61de2720dd3bec26c052d77b5ca21d79a83fb1bbd04d1eb375ee03cf70e5cc81 | [
"O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1",
"O=C(O)C(C=C(Cl)Cl)N1CCOCC1",
"CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21",
"CCOc1ccccc1NC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1",
"COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1",
"Cc1nnc(-c2ccccc2)c(=O)n1N=Cc1c(O)ccc2ccccc12",
"COc1cc(C(=... | [
"42a080965c5eca78324f07677868b14aff6c65af854886d527afc0f3aae24ae9",
"0daf12795d0168773bb2b72a707304d6290d99b1bd2306dea5571677226c29f4",
"b04bc004e4e270e807473351ca69eb880783dfc917c110eb618124a2a81c16d3",
"ca40bef9522cfe823ac696f1fc602aa27eb32cb45c1df98e000a4fd59fb12996",
"71a6db1d6fc5d31c2e770a04f0056ea5346... | 1.25 |
pubchem:720709 | CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O | c01940952a8f445eed9e0c5700f19f729d10191ddbb76798f520d69bfafb76af | [
"O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cncc(Br)c1",
"O=C(O)C(C=C(Cl)Cl)N1CCOCC1",
"CCN1/C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21",
"CCOc1ccccc1NC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1",
"COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1",
"Cc1nnc(-c2ccccc2)c(=O)n1N=Cc1c(O)ccc2ccccc12",
"COc1cc(C(=... | [
"42a080965c5eca78324f07677868b14aff6c65af854886d527afc0f3aae24ae9",
"0daf12795d0168773bb2b72a707304d6290d99b1bd2306dea5571677226c29f4",
"b04bc004e4e270e807473351ca69eb880783dfc917c110eb618124a2a81c16d3",
"ca40bef9522cfe823ac696f1fc602aa27eb32cb45c1df98e000a4fd59fb12996",
"71a6db1d6fc5d31c2e770a04f0056ea5346... | 1.25 |
pubchem:720709 | CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O | c01940952a8f445eed9e0c5700f19f729d10191ddbb76798f520d69bfafb76af | [
"CC(O)CNCCOc1ccccc1OCc1ccccc1",
"CCN1CCN(c2c(/C=C3\\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1",
"O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1",
"CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1",
"O=C(NCC1COc2ccccc2O1)c1ccco1",
"Cc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)s1",
"CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1... | [
"6452a6b2d7ec94bf11dc671a9a6cecf5311e3270816b7c577d5c250345fc2be1",
"2ff5535664619801b884476129abfd95bde9682b40f95206d9af0dee3ace8a62",
"10c48407bb276424198acd0a2a8c6efa6535d8c1917a69ef0d4ea0b143a206bb",
"c3ac4b1a1a83bc5661f7b67e4f79eb3987059c83efc251be649bfc54e4ce2723",
"d46ded7aff318dfd513c26c355db2d0bd13... | 1.25 |
pubchem:720709 | Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1O | 068d72b8543446e23462e028eae64f08d2cac6ed6a90277d055bf2cb99aba4e8 | [
"CC(O)CNCCOc1ccccc1OCc1ccccc1",
"CCN1CCN(c2c(/C=C3\\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1",
"O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1",
"CC1CCN(c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1",
"O=C(NCC1COc2ccccc2O1)c1ccco1",
"Cc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)s1",
"CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1... | [
"6452a6b2d7ec94bf11dc671a9a6cecf5311e3270816b7c577d5c250345fc2be1",
"2ff5535664619801b884476129abfd95bde9682b40f95206d9af0dee3ace8a62",
"10c48407bb276424198acd0a2a8c6efa6535d8c1917a69ef0d4ea0b143a206bb",
"c3ac4b1a1a83bc5661f7b67e4f79eb3987059c83efc251be649bfc54e4ce2723",
"d46ded7aff318dfd513c26c355db2d0bd13... | 1.25 |
pubchem:720709 | Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1O | 068d72b8543446e23462e028eae64f08d2cac6ed6a90277d055bf2cb99aba4e8 | [
"CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1C1CC1",
"CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(C)(O)CC12C",
"O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccncc1",
"O=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@H](COCc2ccccc2)N1",
"O=C(Cc1cccs1)NN=Cc1ccccn1",
"COc1ccc(C2=Nc3ncnn3C(c3ccco3)C2)cc1",
"N#Cc1cnc(N)c(Br)c1"
] | [
"c0341651fdca18066f7e98ef407fa9b0c9bbdea3cc661eb180a63928e7627e3f",
"ea04605aef605eb494ada48314b04cb9d3832a67636a72232216fee1618554ab",
"88049fe2a8483c3747f6243593d9630dca06605453d94327a401a64124855c13",
"0cbce1991f2817fcbc9af0aca66a1f6166d886f21610d4f24b1215de86dbd439",
"49d159ccbebb0bab58d1fd954197e2309c4... | 1.25 |
pubchem:720709 | COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)cc1 | d9020b11ffa7b00c722822d8fe3fb1c62645ed5f4ec90d0fedd50cc8181542e4 | [
"CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1C1CC1",
"CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C(C)(O)CC12C",
"O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccncc1",
"O=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@H](COCc2ccccc2)N1",
"O=C(Cc1cccs1)NN=Cc1ccccn1",
"COc1ccc(C2=Nc3ncnn3C(c3ccco3)C2)cc1",
"N#Cc1cnc(N)c(Br)c1"
] | [
"c0341651fdca18066f7e98ef407fa9b0c9bbdea3cc661eb180a63928e7627e3f",
"ea04605aef605eb494ada48314b04cb9d3832a67636a72232216fee1618554ab",
"88049fe2a8483c3747f6243593d9630dca06605453d94327a401a64124855c13",
"0cbce1991f2817fcbc9af0aca66a1f6166d886f21610d4f24b1215de86dbd439",
"49d159ccbebb0bab58d1fd954197e2309c4... | 1.25 |
pubchem:720709 | COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(N)=O)n2)cc1 | d9020b11ffa7b00c722822d8fe3fb1c62645ed5f4ec90d0fedd50cc8181542e4 | [
"O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3",
"Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C",
"N#C/C(=C\\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nn1cnnc1",
"CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1",
"O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)=NN1",
"Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)nn1C",
"Cc1ccc(NC(=O)CSc2c... | [
"a49f930571ac76c0adde4bfcc87ec9d56f186af7d03844fc2fac3dae3eb31a84",
"a21741e555afd785aa7b6b69b6bf6963e4c5be5b341a1346ff2f2f77d3db2131",
"e01b3ae950ea43d21c0dab43699a5a3c14c0bcd4f09331a00ae77b4ba5c3789a",
"a2938368ee5dff83c29c4fddacf6348c50e4b5c6d1f7e239fb746fa3f0c383ee",
"75b8146ee928dedd2d4119e295b3c2b8c9b... | 1.25 |
pubchem:720709 | Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1 | 7521037de353032104d3c2a12452c9feb3581d62b4745109750b9ec099983f49 | [
"O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3",
"Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C",
"N#C/C(=C\\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nn1cnnc1",
"CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1",
"O=C1CCC(CCC(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)=NN1",
"Cc1c(Cl)c(-c2n[nH]c(=S)n2-c2ccccc2)nn1C",
"Cc1ccc(NC(=O)CSc2c... | [
"a49f930571ac76c0adde4bfcc87ec9d56f186af7d03844fc2fac3dae3eb31a84",
"a21741e555afd785aa7b6b69b6bf6963e4c5be5b341a1346ff2f2f77d3db2131",
"e01b3ae950ea43d21c0dab43699a5a3c14c0bcd4f09331a00ae77b4ba5c3789a",
"a2938368ee5dff83c29c4fddacf6348c50e4b5c6d1f7e239fb746fa3f0c383ee",
"75b8146ee928dedd2d4119e295b3c2b8c9b... | 1.25 |
pubchem:720709 | Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1 | 7521037de353032104d3c2a12452c9feb3581d62b4745109750b9ec099983f49 | [
"C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1sccc1C",
"Cc1noc(C)c1C(=O)NNc1ccc(C(C)C)cc1",
"CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1",
"COc1ccc(C(=O)OCCN2CCOCC2)cc1",
"O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O",
"N#C/C(=C\\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1",
"Oc1ccc2ccc... | [
"caee13d4011abf57d1dbfd9b923383dff9be196c08f97db2604c4c35091c2b75",
"f7b3ee5c4eacaaf914a269e44fe4f3eb3d8da7e55b8df512a8a4d7065ea640be",
"c32b0fb98e87ede49f574637befba9c34b791e2a8125eb5da82646ada1a27062",
"0462aabf768539d0c6bc57be27d4c6cc7e3969143f390dd796c60cd8b3257a27",
"b1ab8525f3239b0f162644b13c44564abc8... | 1.25 |
pubchem:720709 | Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1 | 94288e226f172f8a11c0c26652485310b672d379b3e458ca7095984eff950de6 | [
"C=CCN(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1sccc1C",
"Cc1noc(C)c1C(=O)NNc1ccc(C(C)C)cc1",
"CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1",
"COc1ccc(C(=O)OCCN2CCOCC2)cc1",
"O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O",
"N#C/C(=C\\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1",
"Oc1ccc2ccc... | [
"caee13d4011abf57d1dbfd9b923383dff9be196c08f97db2604c4c35091c2b75",
"f7b3ee5c4eacaaf914a269e44fe4f3eb3d8da7e55b8df512a8a4d7065ea640be",
"c32b0fb98e87ede49f574637befba9c34b791e2a8125eb5da82646ada1a27062",
"0462aabf768539d0c6bc57be27d4c6cc7e3969143f390dd796c60cd8b3257a27",
"b1ab8525f3239b0f162644b13c44564abc8... | 1.25 |
pubchem:720709 | Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1 | 94288e226f172f8a11c0c26652485310b672d379b3e458ca7095984eff950de6 | [
"CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1",
"CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC",
"CN(CCCOc1ccccc1F)Cc1ccccc1",
"Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NC1CC1",
"Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21",
"COc1ccc(C)cc1NC(=O)CCCN1C(... | [
"4e0b967cc4b4e67cdc53862aab749a4a041cac4c5094fbf9736078581a88635a",
"8fb26e580cc3a926548de06482ec94065d138e117e098bc9e333f78dee46b7d7",
"9f32b05aaa04bdd0ad1b14e10fa5a8ac74fe82c52e0210dd9b7d0b5af83068b3",
"5118ac28808f3adf75342f4626dbb075031894a2008fad41a1d3f165e8cf2653",
"4a0661eb3f7ec4275eec0b82c340cd65946... | 1.25 |
pubchem:720709 | O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1 | a6acdc20c35e1e6d19380e269cb9e46d1a6cab542280f83e85dd29f5b9ce2da8 | [
"CC(=O)Oc1ccc(NC(=O)Cc2ccccc2)c(C(=O)O)c1",
"CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC",
"CN(CCCOc1ccccc1F)Cc1ccccc1",
"Cc1ccc(OC(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C=NC1CC1",
"Cn1cc(/C=C/c2cc[n+](C)cc2)c2cc(F)ccc21",
"COc1ccc(C)cc1NC(=O)CCCN1C(... | [
"4e0b967cc4b4e67cdc53862aab749a4a041cac4c5094fbf9736078581a88635a",
"8fb26e580cc3a926548de06482ec94065d138e117e098bc9e333f78dee46b7d7",
"9f32b05aaa04bdd0ad1b14e10fa5a8ac74fe82c52e0210dd9b7d0b5af83068b3",
"5118ac28808f3adf75342f4626dbb075031894a2008fad41a1d3f165e8cf2653",
"4a0661eb3f7ec4275eec0b82c340cd65946... | 1.25 |
pubchem:720709 | O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])s1 | a6acdc20c35e1e6d19380e269cb9e46d1a6cab542280f83e85dd29f5b9ce2da8 | [
"S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccccc1Br",
"COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1",
"COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC",
"Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c2cccnc12",
"N#CC1C(=N)OC2=C(CC/C2=C\\c2ccccc2)C1c1ccccc1",
"COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1",
"O=c1c(Cl)c(N2CCO... | [
"960c0562b0608f239b668988abeecdd7ebfde03c3c0e007bd4c85f303cd33303",
"00737f3ec14f812456be623f6bcc1257e9d1eb2a19ade0c38c9275479e619cfc",
"9214ad9da69dd3ffc5c57890e8e7668fbaba86f2d44965320081c1a67ec7e85f",
"c2ec4f7fc20ed29b2c3406d324b9ebe5cc8576d13138f6b84dcd303cedc1835c",
"dfa9f384e7f7397eb415830ee82afa4e720... | 1.25 |
pubchem:720709 | COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O | 5c4f8766ffe9f24bddc9c7e229687bb5081f32b10811b729e0776dd13465b5e1 | [
"S=c1[nH]c(-c2ccccc2)cn1/N=C/c1ccccc1Br",
"COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1",
"COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1OC",
"Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c2cccnc12",
"N#CC1C(=N)OC2=C(CC/C2=C\\c2ccccc2)C1c1ccccc1",
"COc1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1S(=O)(=O)N1CCOCC1",
"O=c1c(Cl)c(N2CCO... | [
"960c0562b0608f239b668988abeecdd7ebfde03c3c0e007bd4c85f303cd33303",
"00737f3ec14f812456be623f6bcc1257e9d1eb2a19ade0c38c9275479e619cfc",
"9214ad9da69dd3ffc5c57890e8e7668fbaba86f2d44965320081c1a67ec7e85f",
"c2ec4f7fc20ed29b2c3406d324b9ebe5cc8576d13138f6b84dcd303cedc1835c",
"dfa9f384e7f7397eb415830ee82afa4e720... | 1.25 |
pubchem:720709 | COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O | 5c4f8766ffe9f24bddc9c7e229687bb5081f32b10811b729e0776dd13465b5e1 | [
"Cc1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1",
"O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1",
"CN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1",
"CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1",
"CC(C(=O)N1CCOCC1)c1ccccc1",
"COc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1",
"CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3c... | [
"252e38c8ed3289a6e620ef49476393751ebd15d39d6af31807b1d2b2041342b5",
"1a8ef373367f7d21dad5614405d46395f10ae54c679d918adf84bc9acbd5b9a2",
"6af55afad02f3866dc38c667597a995e96ac9c1d1fea9f165953b40f6be87c94",
"a510766fc287677f841834921781465a6c805d09ad2f38a4384697aa0d87807b",
"7b2de694ab4c262178e17991e0f56bd9c09... | 1.25 |
pubchem:720709 | CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1ccco1 | d2ab2117377d64715a70f3f24b7967da54addd8ec8fc86acc4dc87351d984040 | [
"Cc1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1",
"O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccco1",
"CN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1",
"CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1",
"CC(C(=O)N1CCOCC1)c1ccccc1",
"COc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1",
"CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)[O-])c3c... | [
"252e38c8ed3289a6e620ef49476393751ebd15d39d6af31807b1d2b2041342b5",
"1a8ef373367f7d21dad5614405d46395f10ae54c679d918adf84bc9acbd5b9a2",
"6af55afad02f3866dc38c667597a995e96ac9c1d1fea9f165953b40f6be87c94",
"a510766fc287677f841834921781465a6c805d09ad2f38a4384697aa0d87807b",
"7b2de694ab4c262178e17991e0f56bd9c09... | 1.25 |
pubchem:720709 | CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1ccco1 | d2ab2117377d64715a70f3f24b7967da54addd8ec8fc86acc4dc87351d984040 | [
"CCc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)s1",
"COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1",
"COc1cc(OC)cc(C(=O)Nn2cnnc2)c1",
"CC(C)CC1=NN2C(=N)/C(=C\\c3coc4ccccc4c3=O)C(=O)N=C2S1",
"Cn1c(=O)c2c(SCC(N)=O)nc(CC(C)(C)C)nc2n(C)c1=O",
"CC(C)(C)OC(=O)N1CSCC1C(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1",
"O=C(CSc1... | [
"4cacf5d855339d3fa6ac70b5a8b71ea00ee98742b7540c11ed7d39e8c0dc2a20",
"33fc1e7dd980a5c0d61e86340ade03f5b42e9521779975e0540310dff295aecd",
"78df29b5a7284068365fd0948e44706fd0e7b15af5056d5e003397b2037817b9",
"0f40ac190d7de5a5503d97d93043e7d48b35bb050f6b84ba7fa8d67dacc07e77",
"f217bd9cb549f904d9eed761c179a97a157... | 1.25 |
pubchem:720709 | CCc1nnc(NS(=O)(=O)c2ccc(N=CCC(=O)c3ccc4ccccc4c3)cc2)s1 | d61b58887a9db1d03d1e8bb3f29cae9e48d354d9bdad66b0419e4f96ec8ae36a | [
"CCc1ccc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)s1",
"COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1",
"COc1cc(OC)cc(C(=O)Nn2cnnc2)c1",
"CC(C)CC1=NN2C(=N)/C(=C\\c3coc4ccccc4c3=O)C(=O)N=C2S1",
"Cn1c(=O)c2c(SCC(N)=O)nc(CC(C)(C)C)nc2n(C)c1=O",
"CC(C)(C)OC(=O)N1CSCC1C(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1",
"O=C(CSc1... | [
"4cacf5d855339d3fa6ac70b5a8b71ea00ee98742b7540c11ed7d39e8c0dc2a20",
"33fc1e7dd980a5c0d61e86340ade03f5b42e9521779975e0540310dff295aecd",
"78df29b5a7284068365fd0948e44706fd0e7b15af5056d5e003397b2037817b9",
"0f40ac190d7de5a5503d97d93043e7d48b35bb050f6b84ba7fa8d67dacc07e77",
"f217bd9cb549f904d9eed761c179a97a157... | 1.25 |
pubchem:720709 | CCc1nnc(NS(=O)(=O)c2ccc(N=CCC(=O)c3ccc4ccccc4c3)cc2)s1 | d61b58887a9db1d03d1e8bb3f29cae9e48d354d9bdad66b0419e4f96ec8ae36a | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)C1CCCCC1",
"COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1",
"CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(CC(=O)NC2CCCCC2)C1",
"O=C(NCCN1CCOCC1)C(Cc1ccc(F)cc1)=NC(=O)c1ccccc1",
"COc1ccc(NC(=S)N2CCC3CC2c2c(Cl)cccc23)c(OC)c1",
"CC(C)(C)CNC(=O)c1cc2c(Br)ccc(Br)c2n... | [
"25600d37fa35679ec873c5a1004bafbb94bf16ec3b8fc8d3a471940770d599c6",
"81f97575800bc1cb7de716172a667abb3283769317e90f89a580f5007f7fbeca",
"114b306ed47de366d541927501b40d52a670b9a94f8886dd53fa083859943a2a",
"b7063f1043ed5f40fcde193fbab2bed973dc0b3ff9c1da714ab929c68024a805",
"679aa7a8829413f3dffd0778810a8fc437c... | 1.25 |
pubchem:720709 | COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | a35693baddf3be9d72499af1d36f6c5be190a640ec95e16c9863f12f5ca7aaa8 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)C1CCCCC1",
"COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1",
"CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(CC(=O)NC2CCCCC2)C1",
"O=C(NCCN1CCOCC1)C(Cc1ccc(F)cc1)=NC(=O)c1ccccc1",
"COc1ccc(NC(=S)N2CCC3CC2c2c(Cl)cccc23)c(OC)c1",
"CC(C)(C)CNC(=O)c1cc2c(Br)ccc(Br)c2n... | [
"25600d37fa35679ec873c5a1004bafbb94bf16ec3b8fc8d3a471940770d599c6",
"81f97575800bc1cb7de716172a667abb3283769317e90f89a580f5007f7fbeca",
"114b306ed47de366d541927501b40d52a670b9a94f8886dd53fa083859943a2a",
"b7063f1043ed5f40fcde193fbab2bed973dc0b3ff9c1da714ab929c68024a805",
"679aa7a8829413f3dffd0778810a8fc437c... | 1.25 |
pubchem:720709 | COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | a35693baddf3be9d72499af1d36f6c5be190a640ec95e16c9863f12f5ca7aaa8 | [
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1",
"CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21",
"CCCN1CCC(=O)N(CCSc2ccc(OC)cc2)CC1",
"CC(=O)c1cccc(OCC(=O)N2CCCc3ccccc32)c1",
"Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1",
"CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1",
"CCCN1CCc2c(s... | [
"d5714312e9e129afe7c38ca8e4b9280426f80028c762c253c08e732bef0dbdb4",
"7b19474bd9b5c2708e182b173e11c85b67cefd286bb498bab52c753f57e11054",
"ac0f9ac939c81882462f3745a09950e36a396aa43f71659c26e774602a29bac6",
"cdb5b5bf9686bf5c4628f6c2253b649e509eedf88dcd4c8a7bdce27b2376e60d",
"6cca46aac74786fde650225c7aab9a91072... | 1.25 |
pubchem:720709 | O=C1NC(=S)SC1=Cc1cc(Cl)cc(Cl)c1O | 6ff58533767985a25d857ddbd0fae8c6060297adec7aea62893655a7a8c9d544 | [
"CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1",
"CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21",
"CCCN1CCC(=O)N(CCSc2ccc(OC)cc2)CC1",
"CC(=O)c1cccc(OCC(=O)N2CCCc3ccccc32)c1",
"Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1",
"CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1",
"CCCN1CCc2c(s... | [
"d5714312e9e129afe7c38ca8e4b9280426f80028c762c253c08e732bef0dbdb4",
"7b19474bd9b5c2708e182b173e11c85b67cefd286bb498bab52c753f57e11054",
"ac0f9ac939c81882462f3745a09950e36a396aa43f71659c26e774602a29bac6",
"cdb5b5bf9686bf5c4628f6c2253b649e509eedf88dcd4c8a7bdce27b2376e60d",
"6cca46aac74786fde650225c7aab9a91072... | 1.25 |
pubchem:720709 | O=C1NC(=S)SC1=Cc1cc(Cl)cc(Cl)c1O | 6ff58533767985a25d857ddbd0fae8c6060297adec7aea62893655a7a8c9d544 | [
"O=[N+]([O-])c1cccc(CNc2ccc3c(c2)CCC3)c1",
"COc1ccc2c3c(cccc13)C(=O)CC2",
"Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1",
"O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O",
"CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1",
"CCCN1C(=O)S/C(=C\\c2ccc(N3CCOCC3)o2)C1=O",
"Cc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C... | [
"5ce07dbd1a85fa0359c7792e2fdc1625955a14802a89352fd39304e9e22df35c",
"40923836c103759cbd613ca6e655c07e0ce31a383f7fe4823740933c542c8c0d",
"413787721031483d4b916f32739d6c5c01a6ef723e6ce4c2ad69a36a877a1636",
"8c006e3b93dd4345dba1bc9b63680e77c7e180a3efbb2868da70d4d8eb930b0e",
"85dd6a5635c639e2e0cb2a1249cb88ff4c9... | 1.25 |
pubchem:720709 | COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)oc12 | 7e032141ab44f90e510b3896a3f37fbc90bad9e3be63066c407def60cdf360b3 | [
"O=[N+]([O-])c1cccc(CNc2ccc3c(c2)CCC3)c1",
"COc1ccc2c3c(cccc13)C(=O)CC2",
"Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1",
"O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O",
"CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1",
"CCCN1C(=O)S/C(=C\\c2ccc(N3CCOCC3)o2)C1=O",
"Cc1cccc(N2C(=O)c3cccc4c(N)ccc(c34)C... | [
"5ce07dbd1a85fa0359c7792e2fdc1625955a14802a89352fd39304e9e22df35c",
"40923836c103759cbd613ca6e655c07e0ce31a383f7fe4823740933c542c8c0d",
"413787721031483d4b916f32739d6c5c01a6ef723e6ce4c2ad69a36a877a1636",
"8c006e3b93dd4345dba1bc9b63680e77c7e180a3efbb2868da70d4d8eb930b0e",
"85dd6a5635c639e2e0cb2a1249cb88ff4c9... | 1.25 |
pubchem:720709 | COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)oc12 | 7e032141ab44f90e510b3896a3f37fbc90bad9e3be63066c407def60cdf360b3 | [
"CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(CC(=O)NCCCN(C)C)C1",
"Cc1ccc(NC(=O)C(Cc2cccs2)=NC(=O)c2ccco2)cc1",
"Cc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1",
"N=C(NOC(=O)c1cccc(Br)c1)c1ccncc1",
"O=C(O)C=CC(=O)NNc1ccc([N+](=O)[O-])cc1",
"CCOC(=O)N1CCC(=NNC(=O)c2cc3ccccc3cc2O)CC1",
"CCc1ccc(NC(=O)CSc2n... | [
"82a171996b16eba9a4ddf78431abde5a0028a22945507be7468a613f39879b04",
"494b0ac1fae0919076bbd3b34d4d33e7c7cd6ddc490af5ebf2dfa53210a2b79d",
"abea485ad90e4acbd91a2bc9391e9984f6210e019b60c53f6975e0f5aad4602f",
"fa7cc28058bb1e32c0f1fa67c3bb4bc15687f755ce91a7d6a7b82eef76f79131",
"e971cc2da988c478d405a87b96fd685e33a... | 1.25 |
pubchem:720709 | O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | d32fd6ce387b25969204dee1192cdf859e73319a192b8400eb5a33dd6932fcdd | [
"CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(CC(=O)NCCCN(C)C)C1",
"Cc1ccc(NC(=O)C(Cc2cccs2)=NC(=O)c2ccco2)cc1",
"Cc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1",
"N=C(NOC(=O)c1cccc(Br)c1)c1ccncc1",
"O=C(O)C=CC(=O)NNc1ccc([N+](=O)[O-])cc1",
"CCOC(=O)N1CCC(=NNC(=O)c2cc3ccccc3cc2O)CC1",
"CCc1ccc(NC(=O)CSc2n... | [
"82a171996b16eba9a4ddf78431abde5a0028a22945507be7468a613f39879b04",
"494b0ac1fae0919076bbd3b34d4d33e7c7cd6ddc490af5ebf2dfa53210a2b79d",
"abea485ad90e4acbd91a2bc9391e9984f6210e019b60c53f6975e0f5aad4602f",
"fa7cc28058bb1e32c0f1fa67c3bb4bc15687f755ce91a7d6a7b82eef76f79131",
"e971cc2da988c478d405a87b96fd685e33a... | 1.25 |
pubchem:720709 | O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 | d32fd6ce387b25969204dee1192cdf859e73319a192b8400eb5a33dd6932fcdd | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)OCc2ccccc2)OCc2cn(nn2)CCCC1=O",
"Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1C",
"Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1",
"Cc1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1",
"COc1ccc(N2C(=O)NC(=O)/C(=C\\c3cn(C)c4ccccc34)C2=O)cc1",
"Cn1cccc1/C=C1\\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=... | [
"fcd993532c2b274e20aff333b6f9e2db44707a8704d4923c0900266468249e55",
"d50ad4b2c40718607c74fcc60deaa991177f426f1979b8ed566eb3fd03b7008a",
"54af7c0f88f1d689476f85fbeb9f12a2db4275343e335e7edba76d040413412f",
"e617a2f9fe11eda164d5e1d3d1e29354dd65ea91b46fb947d62f17346594fdb4",
"4d708f688518c743416c34e14d85b3dd3f6... | 1.25 |
pubchem:720709 | CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 | eeb9e9e4d1ca0f994a643ab0ad4712a5fc03578132264a47972397376b2757de | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)OCc2ccccc2)OCc2cn(nn2)CCCC1=O",
"Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1C",
"Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1",
"Cc1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1",
"COc1ccc(N2C(=O)NC(=O)/C(=C\\c3cn(C)c4ccccc34)C2=O)cc1",
"Cn1cccc1/C=C1\\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=... | [
"fcd993532c2b274e20aff333b6f9e2db44707a8704d4923c0900266468249e55",
"d50ad4b2c40718607c74fcc60deaa991177f426f1979b8ed566eb3fd03b7008a",
"54af7c0f88f1d689476f85fbeb9f12a2db4275343e335e7edba76d040413412f",
"e617a2f9fe11eda164d5e1d3d1e29354dd65ea91b46fb947d62f17346594fdb4",
"4d708f688518c743416c34e14d85b3dd3f6... | 1.25 |
pubchem:720709 | CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 | eeb9e9e4d1ca0f994a643ab0ad4712a5fc03578132264a47972397376b2757de | [
"COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC",
"O=c1[nH][nH]c(=O)c(Cl)c1Cl",
"CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1",
"CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2",
"Cc1ccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1",
"N=C(NOC(=O)Nc1cccc(C(F)(F)F)c... | [
"d2abc1751b0896f04b400bd18b627b0e02d30e5c774ea1e781b37511d38dadc0",
"c67d970a7f69cf5fb9c43829d8015cebcbf6f4144712bb629e8a48beee9f73e4",
"d70ba63a7ea4058142c2a630ac3fde56803deb40ed88a56f9ce89e0a9676591c",
"a6d9214a6356ea5d45ebe86f9327da988ebff44c12cb458285b7b4d4932fefe5",
"194a272e3b8f2d10d8ec37d0f2c3acc0d01... | 1.25 |
pubchem:720709 | Cc1cccc(NC(=O)CN2C(=O)N=C(Cc3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1 | 38115e5614a5a374e564b631a7a16ffa807656a951d3f09563bbc5903fdb04df | [
"COC1C(C)OC(OC2CC(C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)OC2OC3(C)C(O)C(N(C)C)C2O)C(OC)C1(C)OC",
"O=c1[nH][nH]c(=O)c(Cl)c1Cl",
"CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1",
"CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2",
"Cc1ccc(SC2CCN(C(=O)C3CCC(=O)N(C4CC4)C3)CC2)cc1",
"N=C(NOC(=O)Nc1cccc(C(F)(F)F)c... | [
"d2abc1751b0896f04b400bd18b627b0e02d30e5c774ea1e781b37511d38dadc0",
"c67d970a7f69cf5fb9c43829d8015cebcbf6f4144712bb629e8a48beee9f73e4",
"d70ba63a7ea4058142c2a630ac3fde56803deb40ed88a56f9ce89e0a9676591c",
"a6d9214a6356ea5d45ebe86f9327da988ebff44c12cb458285b7b4d4932fefe5",
"194a272e3b8f2d10d8ec37d0f2c3acc0d01... | 1.25 |
pubchem:720709 | Cc1cccc(NC(=O)CN2C(=O)N=C(Cc3ccccc3OCc3ccc(C(=O)O)cc3)C2=O)c1 | 38115e5614a5a374e564b631a7a16ffa807656a951d3f09563bbc5903fdb04df | [
"O=C(O)C(c1ccccc1)N1C(=O)/C(=C\\c2ccc(-c3ccccc3Cl)o2)SC1=S",
"COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C",
"CCSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1OC",
"C=c1c(=Cc2[nH]c(=O)n(Cc3ccccc3F)c2O)cc(C)n1C(C)C",
"CCOC(=O)C(Cc1ccc... | [
"c7c6fc24f1d8cc6fb4dad7ed6056637bb62b3eea76638f5f73717dda06a39a0d",
"4e48ce33528464c32b06f2595c723b818bd12612fdebdc72915cc48d2a49e187",
"eb25ea5b355e69bc627809f629fb01827c249dad4569a6f263dab401847cc458",
"2053d3e6433600c00d6a2fc241bb1033d386c8e79e8f097c0a38cfd2f0c275c8",
"8b85724648fa0abc0f20c6613de4c2d99b8... | 1.25 |
pubchem:720709 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1 | 60a5c73222861cc15437b42a04c2aca44ee8bf910bb22b546791b994fd1668ff | [
"O=C(O)C(c1ccccc1)N1C(=O)/C(=C\\c2ccc(-c3ccccc3Cl)o2)SC1=S",
"COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2ncc(Br)cc2C(=O)N([C@H](C)CO)C[C@@H]1C",
"CCSC1=NSC2=NC(=O)/C(=C\\c3coc4ccccc4c3=O)C(=N)N12",
"COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1OC",
"C=c1c(=Cc2[nH]c(=O)n(Cc3ccccc3F)c2O)cc(C)n1C(C)C",
"CCOC(=O)C(Cc1ccc... | [
"c7c6fc24f1d8cc6fb4dad7ed6056637bb62b3eea76638f5f73717dda06a39a0d",
"4e48ce33528464c32b06f2595c723b818bd12612fdebdc72915cc48d2a49e187",
"eb25ea5b355e69bc627809f629fb01827c249dad4569a6f263dab401847cc458",
"2053d3e6433600c00d6a2fc241bb1033d386c8e79e8f097c0a38cfd2f0c275c8",
"8b85724648fa0abc0f20c6613de4c2d99b8... | 1.25 |
pubchem:720709 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1 | 60a5c73222861cc15437b42a04c2aca44ee8bf910bb22b546791b994fd1668ff | [
"COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1",
"CCN1CCN(Cc2c(O)ccc3c2O/C(=C\\c2ccccc2)C3=O)CC1",
"Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1",
"Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(C4CC4)nn3)CN2C(=O)C2CCCCC2)cc1",
"COc1ccc(-n2nc3c(N4CCC(C(=O)NC5CCCCC5)CC4)nnc(C)c3c2C)cc1",
"Cc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21",
"... | [
"0a8764b8bf2dc2e663a6cfe947bd712010410f1d9bbabf4df0e8d409674da0b8",
"b398150f354d0cb472bab27beea9714e538d880fd04d16edd7db33cc8205aa0c",
"d677f61a4de3ccce019ee0880cb91845c5e53ef7e7b7a0631303f13739bb1a35",
"6e4c951fe62a03fcc0aff75dce2e6cb0ef305c239ff73e244d19eb37596f81b9",
"5a9e1477783ebc000a62b0393c336e0e053... | 1.25 |
pubchem:720709 | COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1 | bdcdb449db31ae1533f229b9a43202eac8799ab70ea2d779c4000fcb29197d95 | [
"COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1",
"CCN1CCN(Cc2c(O)ccc3c2O/C(=C\\c2ccccc2)C3=O)CC1",
"Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1",
"Cc1ccc([C@H]2C[C@@H](O)[C@H](n3cc(C4CC4)nn3)CN2C(=O)C2CCCCC2)cc1",
"COc1ccc(-n2nc3c(N4CCC(C(=O)NC5CCCCC5)CC4)nnc(C)c3c2C)cc1",
"Cc1ccccc1NC(=O)n1ncc2cc(Cl)ccc21",
"... | [
"0a8764b8bf2dc2e663a6cfe947bd712010410f1d9bbabf4df0e8d409674da0b8",
"b398150f354d0cb472bab27beea9714e538d880fd04d16edd7db33cc8205aa0c",
"d677f61a4de3ccce019ee0880cb91845c5e53ef7e7b7a0631303f13739bb1a35",
"6e4c951fe62a03fcc0aff75dce2e6cb0ef305c239ff73e244d19eb37596f81b9",
"5a9e1477783ebc000a62b0393c336e0e053... | 1.25 |
pubchem:720709 | COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1 | bdcdb449db31ae1533f229b9a43202eac8799ab70ea2d779c4000fcb29197d95 | [
"CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1",
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1",
"CCOC(=O)N1CCN(C(C(=O)NC2CCCC2)c2ccco2)CC1",
"CC(=O)Nc1ccc(N=Cc2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1",
"N#CCC(=O)N1CCN(C=O)CC1",
"O=C(Cc1cccs1)NC1(C(=O)NC2CCCC2)CCCCC1",
"Cc1c(NC(... | [
"4502044d9e5d2a5cc65fac78587447f8603ce7f7c0e4fc939c143a4fe8c62364",
"1044db063125cf8d9232d0c9934f9fa0b506d2d292f56ebeb05a93929ac50482",
"fe2af6785ef9d4e014e91fe25219c0a80f868c468ecd1bcfcfa54cdd21c64210",
"5288c5e1eac4bda61d6f058149cfc87a5a9f42c8b359431e5f47a1d84d9dd73c",
"a9e722ec35a3d2bceeef9aadfdc3891c25e... | 1.25 |
pubchem:720709 | Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1 | 2281c6bb5a27cbf70238fe9968e51c4205710a003db655c7a4a99f54f0a40c9f | [
"CN(CCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1",
"COc1cccc(NC(=O)N(C)C[C@H]2Oc3ncc(Br)cc3C(=O)N([C@H](C)CO)C[C@H]2C)c1",
"CCOC(=O)N1CCN(C(C(=O)NC2CCCC2)c2ccco2)CC1",
"CC(=O)Nc1ccc(N=Cc2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1",
"N#CCC(=O)N1CCN(C=O)CC1",
"O=C(Cc1cccs1)NC1(C(=O)NC2CCCC2)CCCCC1",
"Cc1c(NC(... | [
"4502044d9e5d2a5cc65fac78587447f8603ce7f7c0e4fc939c143a4fe8c62364",
"1044db063125cf8d9232d0c9934f9fa0b506d2d292f56ebeb05a93929ac50482",
"fe2af6785ef9d4e014e91fe25219c0a80f868c468ecd1bcfcfa54cdd21c64210",
"5288c5e1eac4bda61d6f058149cfc87a5a9f42c8b359431e5f47a1d84d9dd73c",
"a9e722ec35a3d2bceeef9aadfdc3891c25e... | 1.25 |
pubchem:720709 | Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1 | 2281c6bb5a27cbf70238fe9968e51c4205710a003db655c7a4a99f54f0a40c9f | [
"CCCC1NC(=O)c2cccnc2-n2c1nc1ccc(C)cc1c2=O",
"O=C(NCc1ccc(F)cc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1",
"COc1ccccc1C(NC(C)=O)c1cc(Cl)c2cccnc2c1O",
"Nc1ccn(CCCN2CCN(C(=O)C3CC3)CC2)c(=O)n1",
"O=C(NNc1ccccc1)C(=O)NNc1ccccc1",
"COc1ccc(-c2noc3c2-c2nc(-c4ccccc4F)sc2CC3)cc1",
"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)... | [
"4b634a910b27158b3b4a3f60e62445fbf751a7d7bfce82c7d1f1026eee85d16f",
"894df8963ea5d12f29dde40f10a712e99f734c197c4d03186ba0eb540dd61030",
"1300e24e375fa15f76727394ad7f547e83ace84b407173d291fa7bff713d1f8b",
"3f8d6a261040b15cd768f62ed3a27014f3b1b308709008b9706e2308d22a3c22",
"31c7207832d3641ee36a130df59c70da1b0... | 1.25 |
pubchem:720709 | N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1 | 814a914d8b108f26a867879efc684809ff1ffda3ba8a048633d4941070cf8638 | [
"CCCC1NC(=O)c2cccnc2-n2c1nc1ccc(C)cc1c2=O",
"O=C(NCc1ccc(F)cc1)C(c1cccnc1)N(C(=O)c1csnn1)c1ccccc1",
"COc1ccccc1C(NC(C)=O)c1cc(Cl)c2cccnc2c1O",
"Nc1ccn(CCCN2CCN(C(=O)C3CC3)CC2)c(=O)n1",
"O=C(NNc1ccccc1)C(=O)NNc1ccccc1",
"COc1ccc(-c2noc3c2-c2nc(-c4ccccc4F)sc2CC3)cc1",
"COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ncc(Br)... | [
"4b634a910b27158b3b4a3f60e62445fbf751a7d7bfce82c7d1f1026eee85d16f",
"894df8963ea5d12f29dde40f10a712e99f734c197c4d03186ba0eb540dd61030",
"1300e24e375fa15f76727394ad7f547e83ace84b407173d291fa7bff713d1f8b",
"3f8d6a261040b15cd768f62ed3a27014f3b1b308709008b9706e2308d22a3c22",
"31c7207832d3641ee36a130df59c70da1b0... | 1.25 |
pubchem:720709 | N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1 | 814a914d8b108f26a867879efc684809ff1ffda3ba8a048633d4941070cf8638 | [
"S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1",
"COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1",
"COC(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)cc([N+](=O)[O-])c1",
"O=C(O)COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1",
"CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1",
"COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1OC",
"N#C/C(=C\\c1coc2ccc(... | [
"1c1aa9614db1e7d095dbc528a068c985a796294506895d8431df92d5f2d5ad0f",
"f5f2b1b73ebab8a57d848f3814d3bfeaea271865a87a9da140f231c9edc48e62",
"9cfb6978662015fae039906492f1fa8974deae6506a24036765070dda7223ce2",
"fce73941a993126d35877651c27018b3a63fa29b02e60d304368fafe917fa03f",
"5150d21b70898f4d7954d0158f4fbc3ec76... | 1.25 |
pubchem:720709 | COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O | 94079b0ad9ea5c9912ea3ce5ed24edfe94df36851c043066e4cff4411825f2a5 | [
"S=c1[nH]nc(-c2ccccc2)n1Cc1ccccc1",
"COc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1",
"COC(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)cc([N+](=O)[O-])c1",
"O=C(O)COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1",
"CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccco1",
"COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1OC",
"N#C/C(=C\\c1coc2ccc(... | [
"1c1aa9614db1e7d095dbc528a068c985a796294506895d8431df92d5f2d5ad0f",
"f5f2b1b73ebab8a57d848f3814d3bfeaea271865a87a9da140f231c9edc48e62",
"9cfb6978662015fae039906492f1fa8974deae6506a24036765070dda7223ce2",
"fce73941a993126d35877651c27018b3a63fa29b02e60d304368fafe917fa03f",
"5150d21b70898f4d7954d0158f4fbc3ec76... | 1.25 |
pubchem:720709 | COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O | 94079b0ad9ea5c9912ea3ce5ed24edfe94df36851c043066e4cff4411825f2a5 | [
"CCCCCCN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
"CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1",
"COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\\c1ccc(C)o1)C2=O",
"O=C1/C(=C\\c2ccc(Br)o2)Cc2ccccc21",
"O=C(OCC(=O)N1CCc2ccccc21)c1n[nH]c(=O)c2ccccc12",
"Cc1c(Cl)cccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1",
"CN(C)c1ccc(... | [
"3b9e1b11b1c910ddf5fcb1e1d5f95414eb3544ebccd01d6673686de52e9b85c0",
"0d5a77383681f0ec1ee691605527666c945e963a0ae4210d765b8c94ffa22417",
"0f04d8cb44bccf32c9794852ba44d07ce00c486c8ab315570e4fc6ca3afc4681",
"fdabbe5168d522fffb3be4ef2423876d306d11ed33d497672ffc613d43b1f405",
"d0229899435ead6dacbf85f3cc048f548fc... | 1.25 |
pubchem:720709 | Cc1cc(=O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(O)o1 | 9e39495f7b2852cb3aed5d01ec8939ee904c9adf2d815ba187083b1604c88811 | [
"CCCCCCN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C",
"CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1",
"COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\\c1ccc(C)o1)C2=O",
"O=C1/C(=C\\c2ccc(Br)o2)Cc2ccccc21",
"O=C(OCC(=O)N1CCc2ccccc21)c1n[nH]c(=O)c2ccccc12",
"Cc1c(Cl)cccc1NC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1",
"CN(C)c1ccc(... | [
"3b9e1b11b1c910ddf5fcb1e1d5f95414eb3544ebccd01d6673686de52e9b85c0",
"0d5a77383681f0ec1ee691605527666c945e963a0ae4210d765b8c94ffa22417",
"0f04d8cb44bccf32c9794852ba44d07ce00c486c8ab315570e4fc6ca3afc4681",
"fdabbe5168d522fffb3be4ef2423876d306d11ed33d497672ffc613d43b1f405",
"d0229899435ead6dacbf85f3cc048f548fc... | 1.25 |
pubchem:720709 | Cc1cc(=O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(O)o1 | 9e39495f7b2852cb3aed5d01ec8939ee904c9adf2d815ba187083b1604c88811 | [
"NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl",
"CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1",
"O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S",
"CCc1ccc[n+](-c2[nH]c(=O)sc2C=NN=C([S-])Nc2ccccc2)c1",
"CC(C)(C)NC(=O)NCC1CCCC1NC(=O)NC(C)(C)C",
"CC(CC(=O)Nc1ccc2ccccc2c1)=NNC(=O)c1cnccn1",
"O=C(NC1CC1)c1cccc2... | [
"9b0f7e931021ee789acbc9c86bb1d1358ab1db67372631acb16e1f881e121de9",
"49daec3b75781035d5dfc00aa9e698c365bef4708302bbb6f917fff8b4444e35",
"12327e772b770a36faea245f536e2dd3f7ad20f46a3d708a625250450105d9bc",
"d20c0c814d4cebc5414a1753325fa0055d3381c9b872292744a32f30f76df226",
"d8b0e52ffaa33e961c91bc6cefb5e012a28... | 1.25 |
pubchem:720709 | O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1 | e1f2179b32c8680cd00ff2421a5ebca8776fc2ad10d928fb97b49c9620b15139 | [
"NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl",
"CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC(C)C2C)C1",
"O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S",
"CCc1ccc[n+](-c2[nH]c(=O)sc2C=NN=C([S-])Nc2ccccc2)c1",
"CC(C)(C)NC(=O)NCC1CCCC1NC(=O)NC(C)(C)C",
"CC(CC(=O)Nc1ccc2ccccc2c1)=NNC(=O)c1cnccn1",
"O=C(NC1CC1)c1cccc2... | [
"9b0f7e931021ee789acbc9c86bb1d1358ab1db67372631acb16e1f881e121de9",
"49daec3b75781035d5dfc00aa9e698c365bef4708302bbb6f917fff8b4444e35",
"12327e772b770a36faea245f536e2dd3f7ad20f46a3d708a625250450105d9bc",
"d20c0c814d4cebc5414a1753325fa0055d3381c9b872292744a32f30f76df226",
"d8b0e52ffaa33e961c91bc6cefb5e012a28... | 1.25 |
pubchem:720709 | O=c1c2ccccc2nc(/C=C/c2cccnc2)n1CCc1ccccc1 | e1f2179b32c8680cd00ff2421a5ebca8776fc2ad10d928fb97b49c9620b15139 | [
"CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1",
"O=c1oc2ccccc2cc1-c1nc(-c2cccs2)cs1",
"COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1",
"CSc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1",
"COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1",
"COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C(F)(F)F)cc4)c4c3c(O)n(C)c4O)C... | [
"f776e39e6ae041ed3d8bb4b7f9df1304f60975edf5ae3e53b0c7f239ab9f3d6f",
"271459b37145b3318ad24e98ccfcdae6b1d40f474a858a93b4b31136cc2c5dad",
"13255a37a4bee67582d29387b623fee0e871e6b551cf2213f89f1d881d5f8393",
"610f68c98bbca26f067a8937add87232021299ec41f05dfd9b1b080e412508ea",
"a6ec112a8c20e91bcbde42a69b3ab46919a... | 1.25 |
pubchem:720709 | C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1 | 837f025b0fb641c889433fad5b51f96a76a437ea5cf6ba20db1126895edec081 | [
"CC(C)(C)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1",
"O=c1oc2ccccc2cc1-c1nc(-c2cccs2)cs1",
"COc1ccc(N=Nc2nc3cc(Br)c(Br)cc3n2C)c(OC)c1",
"CSc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1",
"COc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1",
"COc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C(F)(F)F)cc4)c4c3c(O)n(C)c4O)C... | [
"f776e39e6ae041ed3d8bb4b7f9df1304f60975edf5ae3e53b0c7f239ab9f3d6f",
"271459b37145b3318ad24e98ccfcdae6b1d40f474a858a93b4b31136cc2c5dad",
"13255a37a4bee67582d29387b623fee0e871e6b551cf2213f89f1d881d5f8393",
"610f68c98bbca26f067a8937add87232021299ec41f05dfd9b1b080e412508ea",
"a6ec112a8c20e91bcbde42a69b3ab46919a... | 1.25 |
pubchem:720709 | C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)C(CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1 | 837f025b0fb641c889433fad5b51f96a76a437ea5cf6ba20db1126895edec081 | [
"Cc1noc(C)c1C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C",
"FC(F)(F)c1cc(Cl)c2nnc(-c3cccnc3)n2c1",
"c1ccc(-c2ccc(C3=Nc4ncnn4C(c4ccco4)C3)cc2)cc1",
"CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1",
"CN1CCC=C1C=Cc1sc(=S)[nH]c1O",
"CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c... | [
"e6cc98c84db4b12d42f65d68a047652ee2aa65d8d2ecf817364f6bc10a9f3f22",
"94e2aab28be4db56f139d98e869742ad3be99a469418c06b034af48b301cedb0",
"7ba88b99c7faf3c2969886bb7bd1dcef1cb5561e0e431a3ced61f6b7d6ac494c",
"6d4695991f37fe70a44d1601efcf5cdaec3e20825df196f34bbbd11ae2c3a97f",
"e3d213d31d4db02d9d1a2f82d8f19d8f1c7... | 1.25 |
pubchem:720709 | O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)O2 | f12d28739e387da457344a9b5cfad2d4730d1f7967e3ee0dc7016668c6f3f230 | [
"Cc1noc(C)c1C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C",
"FC(F)(F)c1cc(Cl)c2nnc(-c3cccnc3)n2c1",
"c1ccc(-c2ccc(C3=Nc4ncnn4C(c4ccco4)C3)cc2)cc1",
"CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)CC1",
"CN1CCC=C1C=Cc1sc(=S)[nH]c1O",
"CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c... | [
"e6cc98c84db4b12d42f65d68a047652ee2aa65d8d2ecf817364f6bc10a9f3f22",
"94e2aab28be4db56f139d98e869742ad3be99a469418c06b034af48b301cedb0",
"7ba88b99c7faf3c2969886bb7bd1dcef1cb5561e0e431a3ced61f6b7d6ac494c",
"6d4695991f37fe70a44d1601efcf5cdaec3e20825df196f34bbbd11ae2c3a97f",
"e3d213d31d4db02d9d1a2f82d8f19d8f1c7... | 1.25 |
pubchem:720709 | O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Br)cc1)c1c([nH]c(=S)[nH]c1=O)O2 | f12d28739e387da457344a9b5cfad2d4730d1f7967e3ee0dc7016668c6f3f230 | [
"COc1ccccc1N1C(C)=CC(=C(C#N)c2nc3ccccc3s2)C=C1C",
"COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)ccc32)cc1",
"Cn1c(=O)c2c(ncn2CC(=O)NN=CC=Cc2ccco2)n(C)c1=O",
"CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21",
"CN1C(=O)c2cccc3c(N)ccc(c23)C1=O",
"Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1",
"COc1ccc(C(N... | [
"154dcf76513686330d1ac6190326bf59cf39f12c8bf81afa4d825c1449129df0",
"3cdffcf7af2184b44967cfa4c6adb7c70bb640449ab9b158f5a810d7eb421bdb",
"c6295818280cfb1bc78ff0e61949a472c81de3aa97e8625ef1ca7f4421239f41",
"85010bc26957dcb9139e25e280ea84c6d2ddb82ef3468efe2a5d54f3d13c6ffc",
"97400a730505bdb78e30887a4cca32f7307... | 1.25 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 226c0c2e7036d4a942851378281c41cc3eb31d9306d61155b1832d93b4ae22e0 | [
"CCCCC(CC)COCCO",
"Cc1ccc(N)c(C)c1",
"C=CC(C)(CCC=C(C)C)OC(=O)C(C)C",
"Cc1nc(C)c(C)nc1C",
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC",
"Cc1ccccc1N",
"COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1"
] | [
"b5b9c172edd323e1bce9659314d38736c3db17e18292cabf38d53ea869f9cc53",
"45aebed1017d81f74ba8099adb8469c246ab38707d5b61667b225a7565400d84",
"6471a9bff308d41359b381e7f629fc2aec094c367b5f1d74c795e805d7831f8e",
"39cf590a3634ac2afd512d72d77006c84c45b53d725cc9a1a1badc43b0cc9794",
"210d401ddcbbb74bb311528684923f34c71... | 1.383333 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl | 226c0c2e7036d4a942851378281c41cc3eb31d9306d61155b1832d93b4ae22e0 | [
"CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1",
"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N",
"COc1nc(C)nc(N)n1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O... | [
"156a0932313ff5f662ff77969686e779655dcd6d152ce9b9eaac2be9d71a8078",
"56c88699168f2fd98f5315de5845d464931b7b7b98cdb0f1babe4f1f257f7caa",
"cb317d5492ee8e337f4ff3e7d240114ccb3d88859b1626bd8f49f41e4f60f167",
"5dbd0bf10409c4834d0c38f140189b8004cae7e50b61c35fcd644bc1b0f0140b",
"c7a2c8838ce524a717e7d37b186df90d1de... | 1.383333 |
pubchem:720719 | CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | ede78ae1ff2f6ce2d5ed9520ddfbd4116fdf42fa07b6a6f6d517f2402dcdb11b | [
"CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1",
"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N",
"COc1nc(C)nc(N)n1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O... | [
"156a0932313ff5f662ff77969686e779655dcd6d152ce9b9eaac2be9d71a8078",
"56c88699168f2fd98f5315de5845d464931b7b7b98cdb0f1babe4f1f257f7caa",
"cb317d5492ee8e337f4ff3e7d240114ccb3d88859b1626bd8f49f41e4f60f167",
"5dbd0bf10409c4834d0c38f140189b8004cae7e50b61c35fcd644bc1b0f0140b",
"c7a2c8838ce524a717e7d37b186df90d1de... | 1.383333 |
pubchem:720719 | CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | ede78ae1ff2f6ce2d5ed9520ddfbd4116fdf42fa07b6a6f6d517f2402dcdb11b | [
"CC1(CO)CN(c2ccccc2)NC1=O",
"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C",
"COC(=O)c1ccccc1C(=O)OC",
"COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O",
"CC1(C)Cc2cccc(N)c2O1",
"Cc1c(Cl)cccc1Nc1ncccc1C(=O)O",
"C=CCOC(=O)CCCCCC"
] | [
"b9f62ce9ff5d879093dfea000c051b1b85130c7c6cb1fb6f8bc09442f8c27bb8",
"537909939d972fe372636d70e1330b9872ae24e433ded0a90dd13b8a83f6aa41",
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"68a091b59764fab068cdd0b2d504ad4e13b6391437212c3f54f3adf12bb7472b",
"4248465908d8d0089a2a029b6e57a1d4450... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 07b7a8070aa0a8191b1a75ba8e1a2035d6d835681c5a8cf10cf5aaa57d46cd06 | [
"CC1(CO)CN(c2ccccc2)NC1=O",
"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C",
"COC(=O)c1ccccc1C(=O)OC",
"COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O",
"CC1(C)Cc2cccc(N)c2O1",
"Cc1c(Cl)cccc1Nc1ncccc1C(=O)O",
"C=CCOC(=O)CCCCCC"
] | [
"b9f62ce9ff5d879093dfea000c051b1b85130c7c6cb1fb6f8bc09442f8c27bb8",
"537909939d972fe372636d70e1330b9872ae24e433ded0a90dd13b8a83f6aa41",
"5436efd2c32d3c39b2a7635426c03dbf7a6e81bcd1531f1096b3c8d453ad5dc9",
"68a091b59764fab068cdd0b2d504ad4e13b6391437212c3f54f3adf12bb7472b",
"4248465908d8d0089a2a029b6e57a1d4450... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 07b7a8070aa0a8191b1a75ba8e1a2035d6d835681c5a8cf10cf5aaa57d46cd06 | [
"O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
"CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O",
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"c1ccc(CCCc2ccccn2)cc1",
"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1",
"CCCCCCCCN(C)CCCCCCCC",
"COc1cc(OC)cc(OC)c1"
] | [
"0a66e5bd18d32afda95972dd54042418a4e6114604c53ed6078d4431a80973d5",
"713bea2d4c7e336ad6648f1ec43f65312df308c26eddf779dc08d189b3788a95",
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"c0fbd0b5fcf30c1a1c34d2938d539e524ac... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | acf065071cf1b627e7dd25749c265ac2bef324b9eed4dd826aa3eb913418c115 | [
"O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",
"CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O",
"CC1C(=O)C[C@]2(C(C)C)C[C@H]12",
"c1ccc(CCCc2ccccn2)cc1",
"Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1",
"CCCCCCCCN(C)CCCCCCCC",
"COc1cc(OC)cc(OC)c1"
] | [
"0a66e5bd18d32afda95972dd54042418a4e6114604c53ed6078d4431a80973d5",
"713bea2d4c7e336ad6648f1ec43f65312df308c26eddf779dc08d189b3788a95",
"175ff0783fdeb8118c41de6a905618dd8bda476386acd056df177e980549ad2b",
"bec32e66440b585f93abc03229b43094502810418f73ac7ea5d76c38a47d5cdf",
"c0fbd0b5fcf30c1a1c34d2938d539e524ac... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | acf065071cf1b627e7dd25749c265ac2bef324b9eed4dd826aa3eb913418c115 | [
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"OCC1(CO)COCOC1",
"CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
"CC(C)CC(C)N",
"CCc1ccc(C=O)cc1",
"COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"
] | [
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"f3c7fa85da524d06750d02c23ac16d64aac708735c8303f343f27c63da0b46a5",
"553dd34360f64ab8d944acc7f7e5396d671901882544c90f1dacd889a1c59e70",
"394c7997eb1416999cf8568d3f54ac94fc3f64c76750adec8b4288d06a3d03ec",
"6a8b7f7b3eecf5d5c1579e78bc8933be567... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | cf518cdeb538ad51b5803b8b12d93eccb06b2dcf439eb9f7e73f8863342438f3 | [
"O=C(Cl)c1ccc(C(=O)Cl)cc1",
"OCC1(CO)COCOC1",
"CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1",
"CC(C)CC(C)N",
"CCc1ccc(C=O)cc1",
"COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1",
"CN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1"
] | [
"e878a3b989c0dc0c11dc2b051d7f2307bf31ad3e95491988f6282a4439355911",
"f3c7fa85da524d06750d02c23ac16d64aac708735c8303f343f27c63da0b46a5",
"553dd34360f64ab8d944acc7f7e5396d671901882544c90f1dacd889a1c59e70",
"394c7997eb1416999cf8568d3f54ac94fc3f64c76750adec8b4288d06a3d03ec",
"6a8b7f7b3eecf5d5c1579e78bc8933be567... | 1.383333 |
pubchem:720719 | CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | cf518cdeb538ad51b5803b8b12d93eccb06b2dcf439eb9f7e73f8863342438f3 | [
"OC1CCCCC1c1ccccc1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CC(C)(C)c1ccccc1",
"OCCOc1ccc(OCCO)cc1",
"CC(=O)c1c(C)cc(C(C)(C)C)cc1C",
"O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21"
] | [
"8dddc907c0829ef922a0dfd95ed452b26cf2962f5631f595eeb2afafc17ef5bb",
"6565891afbf567b9f5f3260173f3a6ce2553fd2a3c9a38c5b26358d1fc218b6e",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"4fa275fa28063f38acfab264d8cacca4f9057007f67ad89f50cc0d2d4ff9ef80",
"8cce78df94c6385b1e3459915fba8079e4c... | 1.383333 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 3e90c6cf3f49db5581fe668c2dc05d4176766368e42a28704481268ea8df1174 | [
"OC1CCCCC1c1ccccc1",
"CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
"CNC(=O)/C=C(\\C)OP(=O)(OC)OC",
"CC(C)(C)c1ccccc1",
"OCCOc1ccc(OCCO)cc1",
"CC(=O)c1c(C)cc(C(C)(C)C)cc1C",
"O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21"
] | [
"8dddc907c0829ef922a0dfd95ed452b26cf2962f5631f595eeb2afafc17ef5bb",
"6565891afbf567b9f5f3260173f3a6ce2553fd2a3c9a38c5b26358d1fc218b6e",
"6196aa7a323f6b82522e787a959e26f9de16a452592f585d11fd9238dd4ed760",
"4fa275fa28063f38acfab264d8cacca4f9057007f67ad89f50cc0d2d4ff9ef80",
"8cce78df94c6385b1e3459915fba8079e4c... | 1.381836 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 3e90c6cf3f49db5581fe668c2dc05d4176766368e42a28704481268ea8df1174 | [
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",
"O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O",
"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3",
"CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC",
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CCCCCC#CC(=O)OC",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
] | [
"00ffdeb4a5ae34db60a5e268341b6fd0987c0aed667ec37cb98aaccb7055a7c9",
"a940b1f847c8ad52f0a366cfb924819a8922271c4da1f00f6fed4b30bfb189ff",
"27a70ff6c1c6f73c3994a3dd68000fd4d7c541bb013e5f4eee5f3fbaba5c19bf",
"b1948cb7f406ef0df658e87443a97f243c0176d58bf51a83381063c57a75d736",
"a54906010fba22462bb03d0d44d9f4a3d3f... | 1.381836 |
pubchem:720719 | C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl | ff2b6662466a4ee96d8a064ed093c6819ad937f6ca5d140ae8f8a84a8334219e | [
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",
"O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O",
"COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3",
"CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC",
"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3",
"CCCCCC#CC(=O)OC",
"COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl"
] | [
"00ffdeb4a5ae34db60a5e268341b6fd0987c0aed667ec37cb98aaccb7055a7c9",
"a940b1f847c8ad52f0a366cfb924819a8922271c4da1f00f6fed4b30bfb189ff",
"27a70ff6c1c6f73c3994a3dd68000fd4d7c541bb013e5f4eee5f3fbaba5c19bf",
"b1948cb7f406ef0df658e87443a97f243c0176d58bf51a83381063c57a75d736",
"a54906010fba22462bb03d0d44d9f4a3d3f... | 1.3796 |
pubchem:720719 | C[C@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl | ff2b6662466a4ee96d8a064ed093c6819ad937f6ca5d140ae8f8a84a8334219e | [
"C1CCCNCCC1",
"CC1OC1C1CCC2(C)OC2C1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)Nc1cccc(Cl)c1",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N"
] | [
"d15476494a0d85af336c509eb4c9850714d789664b872a5f937578b0ea8f1bc3",
"a663d1fb1ce1e7bb016e9f01c049422c0fb23d367a76ead5bfba384b51fc4e94",
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"82860ae91f697f139dd0fa8f3118ebc3718... | 1.3796 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9 | [
"C1CCCNCCC1",
"CC1OC1C1CCC2(C)OC2C1",
"O=C1CCC(C(=O)N2CCCCC2)N1",
"CC1C[C@H](C)CC([C@H](O)CC2CC(=O)NC(=O)C2)C1=O",
"CC(C)OC(=O)Nc1cccc(Cl)c1",
"Cc1cc(N)c(S(=O)(=O)O)cc1Cl",
"Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N"
] | [
"d15476494a0d85af336c509eb4c9850714d789664b872a5f937578b0ea8f1bc3",
"a663d1fb1ce1e7bb016e9f01c049422c0fb23d367a76ead5bfba384b51fc4e94",
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"f2d856a22c5d353d2dae1732b6dfc580531d90ce855b24bb1a61b6643e8d83e9",
"82860ae91f697f139dd0fa8f3118ebc3718... | 1.376922 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 6226b25bcd12d99bcfd18b93ddcfabb31a575b7256c15e2817af6a3fec5a02b9 | [
"Nc1ccc(-c2ccccc2)cc1",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5",
"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C",
"COC(C)(C)C",
"CN(C)CCN(Cc1cccs1)c1ccccn1"
] | [
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656444e94509e88d1e7143374f1d66bd",
"3d2d5fd0faa8ff3a69d23f3dbd6f699761b6bbb5fe725bba8bded39db85db03e",
"fb1b7973e105969ea97fe1d36f22e1f5f10a508dead9f4df8dd49f2dde6972ee",
"631e5552f145334c1ed7a886391ec56e630... | 1.376922 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 5b5e4251465c8282a69dd7509892a76c5e8103b1d1a0051aa94423142b84ab6f | [
"Nc1ccc(-c2ccccc2)cc1",
"CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1",
"O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5",
"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C",
"COC(C)(C)C",
"CN(C)CCN(Cc1cccs1)c1ccccn1"
] | [
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"73a6c176e4f8f4dc53dfbca5bed3b7d5656444e94509e88d1e7143374f1d66bd",
"3d2d5fd0faa8ff3a69d23f3dbd6f699761b6bbb5fe725bba8bded39db85db03e",
"fb1b7973e105969ea97fe1d36f22e1f5f10a508dead9f4df8dd49f2dde6972ee",
"631e5552f145334c1ed7a886391ec56e630... | 1.375711 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)COC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 5b5e4251465c8282a69dd7509892a76c5e8103b1d1a0051aa94423142b84ab6f | [
"CCOc1ccc(N)cc1",
"O=C1CCCCCCCCCCCC(=O)OCCO1",
"CCCCOP(=O)(OCCCC)OCCCC",
"CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"NCc1cccc(CN)c1",
"O=C(O)Cc1c[nH]c2ccccc12"
] | [
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"19e73e4152d6e87efdd2b609420eb18bd54a0f45fa094d0ea246aa0bd9a90759",
"ff80a0d5103ebac850b287db03a379cf7d4183a73d726c9a240e3b8095df6951",
"96b1d98ca6ac6de2ce7a0432887ca34a913d53a243a3d6b870a3fb9763175569",
"24637718bf14eaddd6b68b97d02d6dd8e01... | 1.375711 |
pubchem:720719 | CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | caa2faa9608376b8cd07df1c0a9a13c9e1464782aa4e725182614ea843036818 | [
"CCOc1ccc(N)cc1",
"O=C1CCCCCCCCCCCC(=O)OCCO1",
"CCCCOP(=O)(OCCCC)OCCCC",
"CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"NCc1cccc(CN)c1",
"O=C(O)Cc1c[nH]c2ccccc12"
] | [
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"19e73e4152d6e87efdd2b609420eb18bd54a0f45fa094d0ea246aa0bd9a90759",
"ff80a0d5103ebac850b287db03a379cf7d4183a73d726c9a240e3b8095df6951",
"96b1d98ca6ac6de2ce7a0432887ca34a913d53a243a3d6b870a3fb9763175569",
"24637718bf14eaddd6b68b97d02d6dd8e01... | 1.374781 |
pubchem:720719 | CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | caa2faa9608376b8cd07df1c0a9a13c9e1464782aa4e725182614ea843036818 | [
"CCC(=O)c1c(O)cc(O)cc1O",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"CC(C)(C)N(CCO)CCO",
"C[N+](C)(C)CC(O)CCl",
"CC(C)COC(=O)c1ccc(O)cc1",
"c1ccc(Sc2ccccc2)cc1",
"CC(C)(C)C1CCC(=O)CC1"
] | [
"8876edb384ccf0fbbc7bdaea1e9ed0412062940733c08e344140c81c5401ac22",
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"7a675245ba3c0cd3603e69bcbf331076037401d7987f64efc0b0ac9e74ca74cf",
"b7391db810024da6e7598a343b97725e63046ffcccf01225fcdc39dbcd136556",
"10f8b062dfee31b70517860df6f1ef85c6b... | 1.374781 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | b4f2836850d59813efcb7f862a48f06ecbe710975fc0b0245604a3969e9440c0 | [
"CCC(=O)c1c(O)cc(O)cc1O",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"CC(C)(C)N(CCO)CCO",
"C[N+](C)(C)CC(O)CCl",
"CC(C)COC(=O)c1ccc(O)cc1",
"c1ccc(Sc2ccccc2)cc1",
"CC(C)(C)C1CCC(=O)CC1"
] | [
"8876edb384ccf0fbbc7bdaea1e9ed0412062940733c08e344140c81c5401ac22",
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"7a675245ba3c0cd3603e69bcbf331076037401d7987f64efc0b0ac9e74ca74cf",
"b7391db810024da6e7598a343b97725e63046ffcccf01225fcdc39dbcd136556",
"10f8b062dfee31b70517860df6f1ef85c6b... | 1.374292 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | b4f2836850d59813efcb7f862a48f06ecbe710975fc0b0245604a3969e9440c0 | [
"Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1",
"c1ccc(C2(N3CCCC3)CCCCC2)cc1",
"CC(C)(C)c1ccc(C(=O)O)cc1",
"COc1ccc(C(C)=O)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"COc1cc(C[C@@H](C)N)c(OC)cc1Br",
"CCCN(CCC)N=O"
] | [
"de4af25b1ec0abd864f24bf737574f81f3a567e089eaa1ba3a2daf6eeed6173f",
"55f8d1fe46ec3e569802f8725bf3c587a2980c0b8e2de07323e00077144a06ec",
"bba74c38626cfccc3a0841502a6328c3852575274e4fbefc597726e73283854b",
"4da4578ea77ca926b0d76b23a10ce79091469fffc20a69f56d69f56d5e8d82d0",
"16e594bfca8e0e8563d59176599495b3bc2... | 1.374292 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 | f977f1712c35fc300b90e5bc8ff9b9a6e2b40a6e75b915f89560e90d22a48181 | [
"Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1",
"c1ccc(C2(N3CCCC3)CCCCC2)cc1",
"CC(C)(C)c1ccc(C(=O)O)cc1",
"COc1ccc(C(C)=O)cc1",
"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N",
"COc1cc(C[C@@H](C)N)c(OC)cc1Br",
"CCCN(CCC)N=O"
] | [
"de4af25b1ec0abd864f24bf737574f81f3a567e089eaa1ba3a2daf6eeed6173f",
"55f8d1fe46ec3e569802f8725bf3c587a2980c0b8e2de07323e00077144a06ec",
"bba74c38626cfccc3a0841502a6328c3852575274e4fbefc597726e73283854b",
"4da4578ea77ca926b0d76b23a10ce79091469fffc20a69f56d69f56d5e8d82d0",
"16e594bfca8e0e8563d59176599495b3bc2... | 1.373589 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 | f977f1712c35fc300b90e5bc8ff9b9a6e2b40a6e75b915f89560e90d22a48181 | [
"Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"O=C(/C=C/c1ccccc1)OCCc1ccccc1",
"CCC(C)C(=O)OCCc1ccccc1",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"C=CCOCC(CO)(COCC=C)COCC=C"
] | [
"d04738462de3508fe41c8f197d34a736204500ed027d26015e347c6abaaaab50",
"e69b919f025233df18b31b0e5259611a3092f81d306aa5174b8f0a72c96f1097",
"24ad0cbe0d2b765118c4ac95f04a31a0f614a23d8441092c18494ea64005314f",
"6ece65eea8db79867808d861b6eebdce2d57321621dc14d18ae46b631ca7fdb7",
"8a94d538e0d10e30f8d1e82ee638d9d0f68... | 1.373589 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C | 24bb41eb6a79a1b6d56ab646ee4d72e39746d23783141926480db621915a380a | [
"Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2",
"[N-]=[N+]=CC(=O)OCC(N)C(=O)O",
"O=c1[nH]c(Cl)c(Cl)cc1Cl",
"O=C(/C=C/c1ccccc1)OCCc1ccccc1",
"CCC(C)C(=O)OCCc1ccccc1",
"C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C",
"C=CCOCC(CO)(COCC=C)COCC=C"
] | [
"d04738462de3508fe41c8f197d34a736204500ed027d26015e347c6abaaaab50",
"e69b919f025233df18b31b0e5259611a3092f81d306aa5174b8f0a72c96f1097",
"24ad0cbe0d2b765118c4ac95f04a31a0f614a23d8441092c18494ea64005314f",
"6ece65eea8db79867808d861b6eebdce2d57321621dc14d18ae46b631ca7fdb7",
"8a94d538e0d10e30f8d1e82ee638d9d0f68... | 1.370156 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C | 24bb41eb6a79a1b6d56ab646ee4d72e39746d23783141926480db621915a380a | [
"CC(O)c1ccccc1",
"C[C@@H](Cc1ccccc1)N(C)C",
"O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21",
"N=C(N)N1CCc2ccccc2C1",
"CC(C)=CCC/C(C)=C/C(=O)O",
"CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",
"NC(=O)c1c(Cl)cccc1Cl"
] | [
"edf995800a313e743f02cc8ce749fbbf680e563e52c6e273b5c82c6a5cc1c9d6",
"9db349a1f38d1f38e37065873596285b3580769024230e4b05bf775f5eaf1c6a",
"db4560344000ec204850263e4dfea1b905b30c2c73a9f22fc2d293ec07e1929f",
"0e787201d139fafa14a526dac38b7e15eb0ed590107a731a84e769e35d0abbda",
"f1f4dfeadf32929c9152ae620ae55b6e57a... | 1.370156 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 819c9dd51a6c2249418b7f698bef2f4b65d2e5f567d26d24d15969179beadb28 | [
"CC(O)c1ccccc1",
"C[C@@H](Cc1ccccc1)N(C)C",
"O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21",
"N=C(N)N1CCc2ccccc2C1",
"CC(C)=CCC/C(C)=C/C(=O)O",
"CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",
"NC(=O)c1c(Cl)cccc1Cl"
] | [
"edf995800a313e743f02cc8ce749fbbf680e563e52c6e273b5c82c6a5cc1c9d6",
"9db349a1f38d1f38e37065873596285b3580769024230e4b05bf775f5eaf1c6a",
"db4560344000ec204850263e4dfea1b905b30c2c73a9f22fc2d293ec07e1929f",
"0e787201d139fafa14a526dac38b7e15eb0ed590107a731a84e769e35d0abbda",
"f1f4dfeadf32929c9152ae620ae55b6e57a... | 1.369383 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 819c9dd51a6c2249418b7f698bef2f4b65d2e5f567d26d24d15969179beadb28 | [
"CCCCC/C=C\\CCC=O",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"Oc1oc(O)c2c1CC=CC2",
"CCOc1ccc(C(=O)OCCN(CC)CC)cc1",
"CC(C)(C)c1ccc(N)cc1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O... | [
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"095f7c1c44fc890843221e7dcbc151679b82c478b21f1fb5ee56e7a8ec2a9abb",
"d50f62accfe5d679a326b74833072fc17b73807e28caceef4cec30bee4734c81",
"23ac17c10cc5b4ef8d9155fc519ece23acdeafb00f0d5d1e593b3adfcf876434",
"58a62bd3cd0b84d9749de0aa1dcbe8e2f7c... | 1.369383 |
pubchem:720719 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3d82079f87419f1777e371d557a660350835fa9dfc116678f45096455f61222d | [
"CCCCC/C=C\\CCC=O",
"CC1=C2N=C(C=C3N=C(C(C)=C4NC(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)(O)OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O",
"Oc1oc(O)c2c1CC=CC2",
"CCOc1ccc(C(=O)OCCN(CC)CC)cc1",
"CC(C)(C)c1ccc(N)cc1",
"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O... | [
"936581eb7ead251399e77cfa887f237881805fec6d2798651f372e85ae88e404",
"095f7c1c44fc890843221e7dcbc151679b82c478b21f1fb5ee56e7a8ec2a9abb",
"d50f62accfe5d679a326b74833072fc17b73807e28caceef4cec30bee4734c81",
"23ac17c10cc5b4ef8d9155fc519ece23acdeafb00f0d5d1e593b3adfcf876434",
"58a62bd3cd0b84d9749de0aa1dcbe8e2f7c... | 1.367835 |
pubchem:720719 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC(C)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 3d82079f87419f1777e371d557a660350835fa9dfc116678f45096455f61222d | [
"CC(=O)Nc1ccc(N)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1",
"CC(C)CCCC(C)NC(C)C",
"Cc1ccc(=O)n(-c2ccccc2)c1",
"CCCCC(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"NC(Cc1c[nH]cn1)C(=O)O"
] | [
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"8de4a3d1ab055cfe5d0edb5dafd9ec5963763c28bb18b9288f88f28d073bb046",
"f863a27bdb4c5f5b39cea5e6e811246ec2f8c1d29b504578f5e4d26c98682854",
"0e59c4c1106943a307d1a4c6dd1fd56b85f7f7e85147dbefaaf3b387fbb99447",
"1f6e17f209ee6aefc5dd048c07596cdeb12... | 1.367835 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 2d55105fab0c36865c053783be700ef14581fca2fbdcf6e8ed7a23edcbc28d74 | [
"CC(=O)Nc1ccc(N)cc1",
"CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1",
"CC(C)CCCC(C)NC(C)C",
"Cc1ccc(=O)n(-c2ccccc2)c1",
"CCCCC(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"NC(Cc1c[nH]cn1)C(=O)O"
] | [
"421b7b1fd88b1a0a97f67aa6b0f64d058aa39daaeb02d447b3516f2d432583cd",
"8de4a3d1ab055cfe5d0edb5dafd9ec5963763c28bb18b9288f88f28d073bb046",
"f863a27bdb4c5f5b39cea5e6e811246ec2f8c1d29b504578f5e4d26c98682854",
"0e59c4c1106943a307d1a4c6dd1fd56b85f7f7e85147dbefaaf3b387fbb99447",
"1f6e17f209ee6aefc5dd048c07596cdeb12... | 1.367002 |
pubchem:720719 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 2d55105fab0c36865c053783be700ef14581fca2fbdcf6e8ed7a23edcbc28d74 | [
"Clc1ccc(C(Cl)(Cl)Cl)cc1",
"CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C",
"CC1(C)C(=O)N(Cl)C(=O)N1Cl",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"N#CSc1ccc(N)c([N+](=O)[O-])c1",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"CO... | [
"b1cef776bea87f25e0ef291ad7ea21bf1ce474a54e2cf82f128606689b20315e",
"fb71f2bbd881a3765be92a45e3d4480c7541c6ab1a3ce576b3e78b839030ed2a",
"cff874d49fb13243e8bb7ee878b9aa4b696a5d12322803ef1e6076a815e0facf",
"a7e2c680155bfdee68a0e0dceb040c8a6e900649692ca045fc6ff262c8f28c35",
"40e1809d32f053007501e800c291a84f895... | 1.367002 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | b55b5054e317b8addf8bba9d0a430bf756cca65765396ad70ce79fc3684e0049 | [
"Clc1ccc(C(Cl)(Cl)Cl)cc1",
"CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C",
"CC1(C)C(=O)N(Cl)C(=O)N1Cl",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"N#CSc1ccc(N)c([N+](=O)[O-])c1",
"CCCN(C1CCN(C(=O)C2CCNCC2)CC1)[C@@H]1CCc2ccc(OC)cc2C1",
"CO... | [
"b1cef776bea87f25e0ef291ad7ea21bf1ce474a54e2cf82f128606689b20315e",
"fb71f2bbd881a3765be92a45e3d4480c7541c6ab1a3ce576b3e78b839030ed2a",
"cff874d49fb13243e8bb7ee878b9aa4b696a5d12322803ef1e6076a815e0facf",
"a7e2c680155bfdee68a0e0dceb040c8a6e900649692ca045fc6ff262c8f28c35",
"40e1809d32f053007501e800c291a84f895... | 1.366823 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | b55b5054e317b8addf8bba9d0a430bf756cca65765396ad70ce79fc3684e0049 | [
"Cc1ccc(C#N)cc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\\CCCC(=O)O)C(=O)C[C@H]1O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"CCCCC(CC)COC(=O)CS",
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1",
"OCCOc1cccc(OCCO)c1",
"C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H]... | [
"f1c6353339604ed466df365e5c76a38c1191ca24f423dc8e08eff54780a9fd0c",
"00c05642d6972a8ef4b4a8bff54a943eaf81abc9819355932aacfb338b01f0a0",
"c8b57425d6e3530f4f5a09409b0fab4726ecbeea720bb98b34c496c71e4187a6",
"d4a8a0ec1389b1ed71d5de2ccdb6ca3d8d1f2d45d1413047fd1fa7dec8bce8a4",
"5de8bf7a7d4dd6382188b20c8db0548598f... | 1.366823 |
pubchem:720719 | C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C | 60e0f21f84a4a91ac223a4906839f641e6b17b4bcf4cbd2e5b030b89a2ce6290 | [
"Cc1ccc(C#N)cc1",
"CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\\CCCC(=O)O)C(=O)C[C@H]1O",
"Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1",
"CCCCC(CC)COC(=O)CS",
"O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1",
"OCCOc1cccc(OCCO)c1",
"C=CCC1=CC(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H]... | [
"f1c6353339604ed466df365e5c76a38c1191ca24f423dc8e08eff54780a9fd0c",
"00c05642d6972a8ef4b4a8bff54a943eaf81abc9819355932aacfb338b01f0a0",
"c8b57425d6e3530f4f5a09409b0fab4726ecbeea720bb98b34c496c71e4187a6",
"d4a8a0ec1389b1ed71d5de2ccdb6ca3d8d1f2d45d1413047fd1fa7dec8bce8a4",
"5de8bf7a7d4dd6382188b20c8db0548598f... | 1.365711 |
pubchem:720719 | C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C | 60e0f21f84a4a91ac223a4906839f641e6b17b4bcf4cbd2e5b030b89a2ce6290 | [
"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",
"CCCCNC(=O)NCCCC",
"CCCCCCCCCCCC(=O)OC",
"CCCCc1c(C)[nH]c(NCC)nc1=O",
"CC(C)CCCCCOC(=O)CS",
"C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
"CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1"
] | [
"168122ab36303795cd3be42abcb877822f79fbe84b0d42505e86a89cf28db147",
"f7412146bf67764c0801c940906650d007c34a4557acf511d6d34423150c41aa",
"2aceca64e07d3b79f7a6498b0d58555af831ef841dc67113eb439b50aa138ac8",
"a9af55587776df58536838b8ccab3bdd2df40d13ddec7923cf6d0ed6e7716e64",
"64f2fd6bf54b768fdafae0a1f201a8b914a... | 1.365711 |
pubchem:720719 | CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 6efe31052cefe5ded202c6e17e5a05f1f2fd4b8b0d417085111f4fe8c4a6a954 | [
"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",
"CCCCNC(=O)NCCCC",
"CCCCCCCCCCCC(=O)OC",
"CCCCc1c(C)[nH]c(NCC)nc1=O",
"CC(C)CCCCCOC(=O)CS",
"C[C@H]1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",
"CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1"
] | [
"168122ab36303795cd3be42abcb877822f79fbe84b0d42505e86a89cf28db147",
"f7412146bf67764c0801c940906650d007c34a4557acf511d6d34423150c41aa",
"2aceca64e07d3b79f7a6498b0d58555af831ef841dc67113eb439b50aa138ac8",
"a9af55587776df58536838b8ccab3bdd2df40d13ddec7923cf6d0ed6e7716e64",
"64f2fd6bf54b768fdafae0a1f201a8b914a... | 1.365494 |
pubchem:720719 | CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | 6efe31052cefe5ded202c6e17e5a05f1f2fd4b8b0d417085111f4fe8c4a6a954 | [
"O=[N+]([O-])c1ccc(CBr)cc1",
"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1",
"O=C/C=C/c1ccco1",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"COC(=O)/C=C\\C(=O)OC",
"N#CNC#N",
"COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2"
] | [
"c40482a59f2914b71a3143945960ca07de13627146e376f0a90e64e53a286a29",
"2e78e4da99bd69d9e563cddf48f3806dd91dda6db40068d584e46cd7b42f3940",
"327da15f11bdfde311162553529d1b2ce3a4ad4ef447b840c9dec304ed1f6bc1",
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"7a5aa5ffa8d8710c8bcd68e468c61f22255... | 1.365494 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 44a9c56c5840f15fbc5e52599b5dac90151f2dc82c61028b05618d7f0f1be95f | [
"O=[N+]([O-])c1ccc(CBr)cc1",
"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1",
"O=C/C=C/c1ccco1",
"Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1",
"COC(=O)/C=C\\C(=O)OC",
"N#CNC#N",
"COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2"
] | [
"c40482a59f2914b71a3143945960ca07de13627146e376f0a90e64e53a286a29",
"2e78e4da99bd69d9e563cddf48f3806dd91dda6db40068d584e46cd7b42f3940",
"327da15f11bdfde311162553529d1b2ce3a4ad4ef447b840c9dec304ed1f6bc1",
"4c66f4df27a6991151a7852def082ef7d59ff57ef1a686c66cfb9920132ea525",
"7a5aa5ffa8d8710c8bcd68e468c61f22255... | 1.364081 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 44a9c56c5840f15fbc5e52599b5dac90151f2dc82c61028b05618d7f0f1be95f | [
"CC=C(C)C(C)=O",
"C/C=C/C=C/COC(=O)C(C)C",
"CNC(=O)OCC[N+](C)(C)C",
"CNNCc1ccc(C(=O)NC(C)C)cc1",
"CCCCC(CC)COCCCN",
"C#CC(O)C(CC)CCCC",
"Cc1cc(=O)[nH]o1"
] | [
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"52204d56dc0b55aaf08d37611a92a6064c5b1742ba4823755fb0e5f639cde45e",
"10dec9ce32f1a2b379b3c54460661a3ced0a75d9a85d80e5690b94457695d1f3",
"36f3c083342a5fbe2e24f9061bf78726534d10e64658008b9e055fdd54a1b55c",
"3624b57ce4b1211face8f2ea5450b94438f... | 1.364081 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | b07d4fe71af154d4da392cdd5b6836d25600cbbcacaf8b3df795bc286003d0e7 | [
"CC=C(C)C(C)=O",
"C/C=C/C=C/COC(=O)C(C)C",
"CNC(=O)OCC[N+](C)(C)C",
"CNNCc1ccc(C(=O)NC(C)C)cc1",
"CCCCC(CC)COCCCN",
"C#CC(O)C(CC)CCCC",
"Cc1cc(=O)[nH]o1"
] | [
"21425dab90cfff9eebbe0caf9e2d4d6c1ac32d88e333677ef38d0b5050ca1c23",
"52204d56dc0b55aaf08d37611a92a6064c5b1742ba4823755fb0e5f639cde45e",
"10dec9ce32f1a2b379b3c54460661a3ced0a75d9a85d80e5690b94457695d1f3",
"36f3c083342a5fbe2e24f9061bf78726534d10e64658008b9e055fdd54a1b55c",
"3624b57ce4b1211face8f2ea5450b94438f... | 1.364045 |
pubchem:720719 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C | b07d4fe71af154d4da392cdd5b6836d25600cbbcacaf8b3df795bc286003d0e7 | [
"C=C(C)C(=O)OCCOC(=O)C(=C)C",
"C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1",
"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2",
"CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1",
"CCCC[N+]1(C)CCCC1",
"C=COCC1CCC(COC=C)CC1",
"OCCOCC#CCOCCO"
] | [
"bd4cc5bbe947da1bd744066da3b23c4d2ead780d9f8a0321f783b03d8dc45769",
"ade084200163805b926a4c55a01239435abf5b832b899f59be2c6f56826260e1",
"db4ef98e0cdd135775ce3c143eb6d0d93bdf00010986a3f8751ed2c4f11381ec",
"d2370f990732a3397de6059ec717131ab18fdca551d3fc3939b2d03443e973af",
"b7b148aa396126393ed813e2edf443f557b... | 1.364045 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C | a9cdbae5778c0aea2e8e333af0efcc96c55b75afdab96a12595ab23288110ea7 | [
"C=C(C)C(=O)OCCOC(=O)C(=C)C",
"C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1",
"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2",
"CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1",
"CCCC[N+]1(C)CCCC1",
"C=COCC1CCC(COC=C)CC1",
"OCCOCC#CCOCCO"
] | [
"bd4cc5bbe947da1bd744066da3b23c4d2ead780d9f8a0321f783b03d8dc45769",
"ade084200163805b926a4c55a01239435abf5b832b899f59be2c6f56826260e1",
"db4ef98e0cdd135775ce3c143eb6d0d93bdf00010986a3f8751ed2c4f11381ec",
"d2370f990732a3397de6059ec717131ab18fdca551d3fc3939b2d03443e973af",
"b7b148aa396126393ed813e2edf443f557b... | 1.363272 |
pubchem:720719 | CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C | a9cdbae5778c0aea2e8e333af0efcc96c55b75afdab96a12595ab23288110ea7 | [
"Cc1ccc(N)c(N)c1",
"O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"C/C=C/c1ccc(OCC)c(O)c1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12",
"Nc1ccc(Cl)cc1",
"COCCOCCOCCOC",
"Cc1ccccc1C=O"
] | [
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"5eaff469cfe578e260570962f9a6be50795476f9e5cc8fa8b6839422485586f2",
"c125b8a72a7cdbfaf6309faf1478d9c0e108adee0fb8e63e6f239c55786eea81",
"ecfd0f71ec2d3e86b0e54ed686ceb4c5ebfb8792572b38216bbc054a8eeba997",
"4a0bc8c6171c4f6c65d14aa8299a289a25e... | 1.363272 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 15a6eeabab1561a0c2cc0beb2c7c719e6dd2a5a8ac47ecb25e4c07259954c413 | [
"Cc1ccc(N)c(N)c1",
"O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",
"C/C=C/c1ccc(OCC)c(O)c1",
"C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12",
"Nc1ccc(Cl)cc1",
"COCCOCCOCCOC",
"Cc1ccccc1C=O"
] | [
"fca127207f5c0856a83f85498dea7e5d9906564572d1e58d8e1f5f016d2600da",
"5eaff469cfe578e260570962f9a6be50795476f9e5cc8fa8b6839422485586f2",
"c125b8a72a7cdbfaf6309faf1478d9c0e108adee0fb8e63e6f239c55786eea81",
"ecfd0f71ec2d3e86b0e54ed686ceb4c5ebfb8792572b38216bbc054a8eeba997",
"4a0bc8c6171c4f6c65d14aa8299a289a25e... | 1.361605 |
pubchem:720719 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 15a6eeabab1561a0c2cc0beb2c7c719e6dd2a5a8ac47ecb25e4c07259954c413 | [
"CCOc1ccc(NC(C)=O)cc1",
"CCC=O",
"C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C",
"CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1",
"CC(=O)C1CCCCC1=O",
"O=C(Nc1ccccc1)c1ccccc1I",
"CCCCCc1ccc(N)cc1"
] | [
"6c1443c8d080bfb7e5a0940b83e028f5316e273e0a724dc99be9f1fb86a99441",
"e8162b65072ddaa7a0c80f46f0f71600fa5c94052a992ef04bea458c7f0d8eec",
"243734601eba6b6a0dc7665d92f2b5e9cb1bb8dc0151c9f5a3e369152cae981d",
"255d2a14dd831fe2ead4bceae0e22bb543d1f5242cc1ef844eab5f1f5460de04",
"250c05e9e8385a8ea419bb4589527b533b0... | 1.361605 |
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