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:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(-c2cccnc2)cc1)C(=O)c1ccccc1 | ad19e1862c57c24c7eeaa52acffa61ccb3237bbda35891e9824007c7c8fb2d92 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N... | [
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff5a7b8b05e1b018d84c06a47446c10",
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea3815... | 1.25 |
pubchem:743149 | CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(-c2cccnc2)cc1)C(=O)c1ccccc1 | ad19e1862c57c24c7eeaa52acffa61ccb3237bbda35891e9824007c7c8fb2d92 | [
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)... | [
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bda... | 1.25 |
pubchem:743149 | COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC(C)C)cc4)[C@H]3C2)cc1 | bb87f1566700fdbb0cb1cb9a07736478e3799ed3622cdd05e310308b952efc82 | [
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1",
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)... | [
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe90aca35fce0517c2aa33ce4fece0ca",
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bda... | 1.25 |
pubchem:743149 | COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC(C)C)cc4)[C@H]3C2)cc1 | bb87f1566700fdbb0cb1cb9a07736478e3799ed3622cdd05e310308b952efc82 | [
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)... | [
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef... | 1.25 |
pubchem:743149 | COc1ccc(Br)cc1/C=C/C(=O)c1ccc(NC(C)=O)cc1 | ffcdf8abaf99ad6f2aae385f4e606e66cb02bfbc68bed7560884575512680833 | [
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)... | [
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb068134d2f86e35f97a48dc5350bf0dc604",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef... | 1.25 |
pubchem:743149 | COc1ccc(Br)cc1/C=C/C(=O)c1ccc(NC(C)=O)cc1 | ffcdf8abaf99ad6f2aae385f4e606e66cb02bfbc68bed7560884575512680833 | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1cc... | [
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7c... | 1.25 |
pubchem:743149 | N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 | f14de4d53f42b745595315f3727eecd303f3552146df5e512f44bc863444c633 | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1cc... | [
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d9703a69735adef3dd753642188319",
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7c... | 1.25 |
pubchem:743149 | N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1 | f14de4d53f42b745595315f3727eecd303f3552146df5e512f44bc863444c633 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(... | [
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39... | 1.25 |
pubchem:743149 | CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1 | b20c4cd3b734bf611aaa6828a786bc8100348a396c5d928dfe01004505d3f2da | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(... | [
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a058a77b5578fc7d57a005d3a9a6e24f",
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39... | 1.25 |
pubchem:743149 | CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1 | b20c4cd3b734bf611aaa6828a786bc8100348a396c5d928dfe01004505d3f2da | [
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C... | [
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c6... | 1.25 |
pubchem:743149 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 | ff5546edbe5846685e9a1a542de7760220eb1505c168a4a2e8530892d73962c9 | [
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1",
"N#C[C... | [
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568a43462dcf6ce69ed4598c531fdbe7",
"e861740a24f4777c83aaaac2bf760f3c8079dbc5ac7b825b36850cccfb2e6af4",
"506e7291b0d807778c2b0451528b51dd6c6... | 1.25 |
pubchem:743149 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 | ff5546edbe5846685e9a1a542de7760220eb1505c168a4a2e8530892d73962c9 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O... | [
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59... | 1.25 |
pubchem:743149 | CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c(C(C)C)c1 | 5eefc366cb24f6b11b82487fd26584d71e46760bb87beeb1bb1a864a5e66b787 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O",
"CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1",
"COc1ccc(S(=O... | [
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec9213b4462205dad06c9a2448a7d448cf",
"0f4468d23fa4dd4a646f12fba56e53e9e4bc5d4ab5ed4fbe59433d7c9c85e6e4",
"1c6ad9e91746af08a098d81fac661c33c59... | 1.25 |
pubchem:743149 | CC(C)c1cc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c(C(C)C)c1 | 5eefc366cb24f6b11b82487fd26584d71e46760bb87beeb1bb1a864a5e66b787 | [
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C... | [
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff... | 1.25 |
pubchem:743149 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O | 9fa9c58c6c830d39b154f43b8434580e4c12cbad56a9652790673c2350f09621 | [
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCC4)[C@@H]3CO)cc2)c1",
"O=C(/C... | [
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a43e998bacb710df1b03d99b6893da",
"16888cc42c95ad8ad56e8b00c07f8cfd389ee8fa0a57a44cab0334d3ad22e715",
"a803210294ebf2961764aeffe5fd07e3bff... | 1.25 |
pubchem:743149 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O | 9fa9c58c6c830d39b154f43b8434580e4c12cbad56a9652790673c2350f09621 | [
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4cc... | [
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe9... | 1.25 |
pubchem:743149 | CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1 | a3a01b9d4c56d0d38ada01bac4b74ebe3df1171e3d5a83454c1b481877dd12a6 | [
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1",
"COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4cc... | [
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089a94806ff40a0704c55e63009ca9f6",
"1786695af3268a8b5f81ed9930982933ca8ba8d41f9c2f35e46e861c49d14e3b",
"e3790ffb02d4be1ae1157a8fffa99f09fe9... | 1.25 |
pubchem:743149 | CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1 | a3a01b9d4c56d0d38ada01bac4b74ebe3df1171e3d5a83454c1b481877dd12a6 | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO... | [
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb06813... | 1.25 |
pubchem:743149 | COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC | 10f55d1a06e607d1b61972962879c991c7e17c67f61d539a784aabf90aded6ff | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1",
"O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1",
"C[C@@H]1CN([C@H](C)CO... | [
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be57724fe53b1138ae397300f14ca537",
"4674c1fdfe82eacefa4b4e7f0edb9a0350efe29354df1067c5653a6c0b1db7c7",
"0669440aa07b9a10869f881c994acb06813... | 1.25 |
pubchem:743149 | COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cc(C)on3)n2)cc1OC | 10f55d1a06e607d1b61972962879c991c7e17c67f61d539a784aabf90aded6ff | [
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
... | [
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d... | 1.25 |
pubchem:743149 | N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCCC1 | ccab119557d92224ddfa83ad9c542a84d028a8b3b76ab81da9b525b0d08467e3 | [
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)SC(=S)N1CC(=O)N1CCCCC1c1cccnc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O",
... | [
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8eddb19b7e9d18aac7e63964f2014db",
"798e1547b1d69ecde1c0908a533a1d2eb5c6a5b3272ae3d22bc1358d623f164c",
"3d1570007d59dc3123487d0c1c2fde4cd2d... | 1.25 |
pubchem:743149 | N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)C1CCCC1 | ccab119557d92224ddfa83ad9c542a84d028a8b3b76ab81da9b525b0d08467e3 | [
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S... | [
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a05... | 1.25 |
pubchem:743149 | CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O | 866cf9392e2a766d3b7ce42d15a4ae0b980c2c7e12027ce2f339315609bb9e3e | [
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"O=C1/C(=C/c2ccccc2F)SC(=S... | [
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b7643dadd5c0f1f05115d65598a32144",
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"628b2a1daf4e9484f19269d203ebbbb6a05... | 1.25 |
pubchem:743149 | CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O | 866cf9392e2a766d3b7ce42d15a4ae0b980c2c7e12027ce2f339315609bb9e3e | [
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]... | [
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568... | 1.25 |
pubchem:743149 | COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1 | 00b351fd846bb36888c61633b228c2f427049a2c7a82c7ff11057147250626aa | [
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2",
"CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(=O)(=O)c3cccc(F)c3)[C@H]2CO)cc1",
"N#C[C@@H]... | [
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"c3c9abf72709d95753aef68d0030f1e601322190cd0e776de908afbd323511b7",
"c86df75551541192631e311fa58b75ae568... | 1.25 |
pubchem:743149 | COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1 | 00b351fd846bb36888c61633b228c2f427049a2c7a82c7ff11057147250626aa | [
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](... | [
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec921... | 1.25 |
pubchem:743149 | COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 | ce7001cad69cead8f5ff44613b3530622f397697e4157ce62e59c5a2689e971a | [
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc(C#Cc2ccc([C@@H]3[C@H](C#N)N(C(=O)c4ccccn4)[C@H]3CO)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](... | [
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"d6494d82e736249cd97d4433e4d036b96fb66b75144f7299d1abd35afdb5fcc1",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"f86ab086ce93d2c89c745f5d0896a2073402dead98fb5643e7121c3cffb5d990",
"be4b4324ec13873cf427b6d722b97fec921... | 1.25 |
pubchem:743149 | COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12 | ce7001cad69cead8f5ff44613b3530622f397697e4157ce62e59c5a2689e971a | [
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@... | [
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a... | 1.25 |
pubchem:743149 | CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 | 6ee72cdb391bfb2aae9eeea08daf7b47aa6bb272f15fc76609d3ebe7327c8a1c | [
"N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1",
"COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@H]3CO)cc2)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@... | [
"333828b10db116c20c5fac45ab6fbbc51494fec0cdeb747dde3bb0df937844a7",
"90409560c573e8c981f5712d0229d00cd94829321ec490788eec212a7fe7af02",
"794533ddcb882bdc14b3c05fa8e2ed9a9bcbde33cba83065ac153f642e304150",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"77cec51d1426dfc23ad014c48bdf864418a... | 1.25 |
pubchem:743149 | CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1 | 6ee72cdb391bfb2aae9eeea08daf7b47aa6bb272f15fc76609d3ebe7327c8a1c | [
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(... | [
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089... | 1.25 |
pubchem:743149 | O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccccn1 | b5fc7025e8f5872ae6fc1b0eed1fc16dc69f1859d70d43311fa6f5153abf696a | [
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1",
"O=C(N1CCCCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(Cl)cc2)C1=O",
"Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(... | [
"5c5e50d672e96ca666ff8323b6458ee083e430a5a20e4258428fe776f51d5dcb",
"c17d08fe9bbd8c645892f3b7164d8ea38154a585a52421f0c6ce5932412fd8a7",
"4b52575b64dcd7ac9e7785454b61550f9473f1a31d7ab3394873849bfd6e399e",
"aab7a5dac37a421f71561785f8428e625967233f2822dd6cd361a6f5978aaf15",
"91be2201c764dc0e1da4ffe08f5dde1c089... | 1.25 |
pubchem:743149 | O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccccn1 | b5fc7025e8f5872ae6fc1b0eed1fc16dc69f1859d70d43311fa6f5153abf696a | [
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](... | [
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be5... | 1.25 |
pubchem:743149 | N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 | 1f7c2120b4cd46bdecd1d6a8911f08fd5da38c68e1b5562b4150fa43ba1c1236 | [
"O=C(c1cc(-c2cccs2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1",
"N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1",
"COc1ccccc1C#Cc1ccc([C@H]2[C@@H](... | [
"d995f68df5bed418f11b40ff8bbb442efab4b9b0017258901902ca7fcc6f1570",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"bdda7028af8121d383e67db09e695a3f4b810536bc96936d239bad243227d76a",
"6c19be8fba856e342b71cca68b83894f8c3f85f032c9e1797958e54c5372c372",
"5019e730593cf1caf986fa36637ba212be5... | 1.25 |
pubchem:743149 | N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1 | 1f7c2120b4cd46bdecd1d6a8911f08fd5da38c68e1b5562b4150fa43ba1c1236 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)S... | [
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8e... | 1.25 |
pubchem:743149 | O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 | 87cc0a89af304a863ddceabc7812ecb9595fc3bf548af5eb44774ce231a2769c | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"CCSCCc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2ccccc2F)cc1",
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl",
"O=C1/C(=C/c2ccccc2)S... | [
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"67fd166018689288f12682e76d44a3688ef73727b7a198ba75853e4863fd6cf9",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"3e158fc8ee8218604e09e6b144c7cb700e1f28eb9e784d56a24b21a528496dd7",
"2690ac7e85d44bfc7c02e82cadb04b7fd8e... | 1.25 |
pubchem:743149 | O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 | 87cc0a89af304a863ddceabc7812ecb9595fc3bf548af5eb44774ce231a2769c | [
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[... | [
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b76... | 1.25 |
pubchem:743149 | O=C(O)CCCN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S | d63cc826f0dbce7c5615ad5977caef3a83eb3e804f1dd9e1f62ddf2384bf9fb2 | [
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1",
"O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCC4)[C@H]3C#N)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)[C@H]2C#N)cc1",
"C[C@H](CO)N1C[... | [
"321813f4dbb90b68ebd3d50a082a5f1db4775c6af4446951d728a61242c15071",
"be44a313aca76c063f30f3dc5631e71ea7cb8d53b877feb62e7516ebf43835be",
"00bcaf8fd0e2aad2a135f07f950ff1621e92f01f289bdf30acc8354e32dfd315",
"fc9d71e0bb67bd16f9224f6b1fcc9546201293a95231b336b8f0c4bf3021ac4e",
"7bee1c30722d4e6521c5f3fd20fe45b7b76... | 1.25 |
pubchem:743149 | O=C(O)CCCN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S | d63cc826f0dbce7c5615ad5977caef3a83eb3e804f1dd9e1f62ddf2384bf9fb2 | [
"Cc1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"N#C[C@H]1[C@@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@@H](CO)N1C(=O)C1CCCC1",
"N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
... | [
"ea90cc178f287d8329b984df2aff3d0fbce64659dc3e04e18d4e254c879d27cf",
"da969eff11872dff879f266554479c7ae39f7045149fcd9c1db265ad3d9d4e28",
"f8953a282b1c9d9a0ab62eeffae2c22022ca02ae818fddc1dcc477fdfce2aaf6",
"5502724b5353d05a0620899d35d29318715edb2616877192d9c6f39cec93ce20",
"4127bc6214903687d7eabfa5b0cb636d80b... | 1.25 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 6fe7a8a97cf045f3c680a92506ea67872ec907b3134195cf4036f84793c9676e | [
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(O)c1cccnc1SCCc1ccccc1",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21... | [
"7fc216380460817115d0646e9e10ef78ea74eca61620a9e4577adbce74ed503a",
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"e9e213212ae7df4693495106e8c17f68503ecb7843dad5895b64b5368bce63bc",
"48296c1c3e083062c5ad3d46e0f230d71f105b2f357a06421b57f8ca84eb103e",
"8170e97aa74c81c9c99ed01480adfba94da... | 1.276439 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 6fe7a8a97cf045f3c680a92506ea67872ec907b3134195cf4036f84793c9676e | [
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O... | [
"42785739b939d9528c6f179873768fb3b4d1d609c0f374a0d03f49380cfddb29",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"89793f54782c5a7fca3fd31e2fcaf51203e... | 1.276439 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 5b4822c544ff9ce85c9fd3dec3fa2ed93983d205f6403b75f19840b2432c2088 | [
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O... | [
"42785739b939d9528c6f179873768fb3b4d1d609c0f374a0d03f49380cfddb29",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"26a2f674063dde3ff030ed86a36ca79721db3f3dbe5a7ac57493bf1930f78c0b",
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"89793f54782c5a7fca3fd31e2fcaf51203e... | 1.269335 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 | 5b4822c544ff9ce85c9fd3dec3fa2ed93983d205f6403b75f19840b2432c2088 | [
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"... | [
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"00615339bb4d708e0768d579951d70f1b311fb648a86b29a69f074971f358f18",
"f5ab00dcc739960d8bbb8c5d008bf7cd8efa0183b1109df265b5c2be10fdf2e5",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461... | 1.269335 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21 | b3c44ddd47e475ba2d62b3201c67aa2125146d83684f0ab3d8fe147e99d5fd25 | [
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"... | [
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"00615339bb4d708e0768d579951d70f1b311fb648a86b29a69f074971f358f18",
"f5ab00dcc739960d8bbb8c5d008bf7cd8efa0183b1109df265b5c2be10fdf2e5",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461... | 1.266315 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21 | b3c44ddd47e475ba2d62b3201c67aa2125146d83684f0ab3d8fe147e99d5fd25 | [
"N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(O)c1ccccc1OCc1ccccc1Br",
"NCCC(=O)N[C@@H]1CC... | [
"39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"0a8f6b663f1eb4bba74f21fc3923980bc3beba1af158688da4987dccecc80ddf",
"a59373432873ec555777e0b2b39c48649c187d1bd53411b2a8af9a4d98ffd562",
"d79b2f71ec77a71928b26db9fbe2d86972b... | 1.266315 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 | f0c67c670905a04c2accb45c61b61893751fd22b4c6b895e9d28a492d9483a97 | [
"N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(O)c1ccccc1OCc1ccccc1Br",
"NCCC(=O)N[C@@H]1CC... | [
"39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"0a8f6b663f1eb4bba74f21fc3923980bc3beba1af158688da4987dccecc80ddf",
"a59373432873ec555777e0b2b39c48649c187d1bd53411b2a8af9a4d98ffd562",
"d79b2f71ec77a71928b26db9fbe2d86972b... | 1.265322 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 | f0c67c670905a04c2accb45c61b61893751fd22b4c6b895e9d28a492d9483a97 | [
"O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(O)c1cccnc1SCCc1ccccc1",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1"
] | [
"af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"7fc216380460817115d0646e9e10ef78ea74eca61620a9e4577adbce74ed503a",
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"e9e213212ae7df4693495106e8c17f68503... | 1.265322 |
pubchem:743181 | O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21 | ae96cf31f43533998f9fdc1d22db7b727a649c0ff3a09f9a9714a8d2cbfc3e07 | [
"O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(O)c1cccnc1SCCc1ccccc1",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1"
] | [
"af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"7fc216380460817115d0646e9e10ef78ea74eca61620a9e4577adbce74ed503a",
"0e06a050faf20d74aea588cfc8c4926efe2360ec3921896dcb5f3e5af730233f",
"e9e213212ae7df4693495106e8c17f68503... | 1.260961 |
pubchem:743181 | O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21 | ae96cf31f43533998f9fdc1d22db7b727a649c0ff3a09f9a9714a8d2cbfc3e07 | [
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C... | [
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"42785739b939d9528c6f179873768fb3b4d1d609c0f374a0d03f49380cfddb29",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"26a2f674063dde3ff030ed86a36ca79721d... | 1.260961 |
pubchem:743181 | COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0bee27e242c82f64120d25e0a9954d36c8b466a12bb28d2f206fc815eff30dd4 | [
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C... | [
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"42785739b939d9528c6f179873768fb3b4d1d609c0f374a0d03f49380cfddb29",
"ca001bc19d50f98de5d6b0a3d06a40b94c3f3744f4e970ff375e0e73aca7b117",
"26a2f674063dde3ff030ed86a36ca79721d... | 1.26018 |
pubchem:743181 | COc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0bee27e242c82f64120d25e0a9954d36c8b466a12bb28d2f206fc815eff30dd4 | [
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"O=C(... | [
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"00615339bb4d708e0768d579951d70f1b31... | 1.26018 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21 | 9be340fa8629f6220104c7e98a3611ca0e71ccedada3a233dbb406043e558935 | [
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"O=C(... | [
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315",
"b39211e860842a6298c72691e7d45cb33da7216eab7c58d8a52134a62ebb30a8",
"94c50800eff3087d7e33b2a6c59a4e5cdc0b201a43305516ca50ebced276fadf",
"00615339bb4d708e0768d579951d70f1b31... | 1.259862 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21 | 9be340fa8629f6220104c7e98a3611ca0e71ccedada3a233dbb406043e558935 | [
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"O=C(C... | [
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"0a8f6b663f1eb4bba74f21fc3923980bc3b... | 1.259862 |
pubchem:743181 | O=C(O)c1cccnc1Nc1ccc(Cl)cc1 | 1fefc036459dec615d3cead2f61ba91104bf4d69079c1098f1e1d873219fc419 | [
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccccc1",
"O=C(CCNC(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21",
"O=C(C... | [
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"39ade8500465d81cc77c8bb227237cd5d221bb3e3552f31b92abb0b007c90dd2",
"c331b1f4b407444e4b8ceee8c5f6df7f3e5fcbd2ad1de8e34db783bf76ed0bca",
"0a8f6b663f1eb4bba74f21fc3923980bc3b... | 1.25892 |
pubchem:743181 | O=C(O)c1cccnc1Nc1ccc(Cl)cc1 | 1fefc036459dec615d3cead2f61ba91104bf4d69079c1098f1e1d873219fc419 | [
"O=C(O)c1ccccc1OCc1ccccc1Br",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21"
] | [
"161785f0a317fdfd68272b7f5b51282f648c3f86e3ca5b78c7d5d5bdba0aa0e3",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"7fc216380460817115d0646e9e10ef78ea7... | 1.25892 |
pubchem:743181 | O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 | 675c25f7b4eb768f031b69bbe48b29c5ce3db29da248098e2877864fb1402f20 | [
"O=C(O)c1ccccc1OCc1ccccc1Br",
"NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21",
"Cc1cccc(C(=O)NCCC(=O)NC2CCCc3ccccc32)c1",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1",
"O=C(CCNC(=O)c1ccc(Cl)cc1)NC1CCCCC1",
"O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21"
] | [
"161785f0a317fdfd68272b7f5b51282f648c3f86e3ca5b78c7d5d5bdba0aa0e3",
"182447242b84479d0e1e49bedbde6512692fd14e13ed7f67abbd38c679bdde9c",
"af692e968142167199a54a62df599a280933d015ab2c2ee4fc8e46578de4407b",
"4d13371c577748d639a7e55e21b61d932542c2aa6d9728664e78935ebd559591",
"7fc216380460817115d0646e9e10ef78ea7... | 1.258867 |
pubchem:743181 | O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 | 675c25f7b4eb768f031b69bbe48b29c5ce3db29da248098e2877864fb1402f20 | [
"O=C(O)c1cccnc1SCCc1ccccc1",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2cc... | [
"48296c1c3e083062c5ad3d46e0f230d71f105b2f357a06421b57f8ca84eb103e",
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"42785739b939d9528c6f179873768fb3b4d... | 1.258867 |
pubchem:743181 | Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0c053a69fe41ecd177e060550288ea2a1afe552183b84ce9b302ad1795204c30 | [
"O=C(O)c1cccnc1SCCc1ccccc1",
"CC(c1ccccc1)N(C)C(=O)CCNC(=O)c1ccc(Cl)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1",
"CC(C)(C)OC(=O)NCCC(=O)N[C@H]1CCCc2ccccc21",
"O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2cc... | [
"48296c1c3e083062c5ad3d46e0f230d71f105b2f357a06421b57f8ca84eb103e",
"8170e97aa74c81c9c99ed01480adfba94da5d00e47dedfb6957a039e6bb24c2c",
"ea70354cc0d7aeb56858b36fc081ce9fcd886079901d77694872af4f3e4eab1e",
"1b52a020c63c4a688331ecb51157bfbffe0d404e7b30801026af292150a6333f",
"42785739b939d9528c6f179873768fb3b4d... | 1.252049 |
pubchem:743181 | Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1 | 0c053a69fe41ecd177e060550288ea2a1afe552183b84ce9b302ad1795204c30 | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(... | [
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"89793f54782c5a7fca3fd31e2fcaf51203e6df8d035c6aa2f03e5b96277769ca",
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315",
"b39211e860842a6298c72691e7d45cb33da... | 1.252049 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCc2ccccc21 | 605f30e3cc1989d629880b3bb64fafaadf929b572242be31ccc5fb81a1fc5b94 | [
"O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21",
"CC(=O)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"O=C(NC1CCc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(Cc1ccc(Cl)cc1)NCCC(=O)N[C@@H]1CCCc2ccccc21",
"CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2",
"O=C(NC1CCOc2ccccc21)C1CCCN(C(=O)c2ccc(Cl)cc2)C1",
"O=C(CNC(=O)c1ccc(... | [
"b988771b9044ae33dc17261f436480ce6575c6c343f3cde166af17cbc0399cb5",
"89793f54782c5a7fca3fd31e2fcaf51203e6df8d035c6aa2f03e5b96277769ca",
"92382248b10153f48c81dbc4b4cf2548d8204cbcf737ffff275250d73ae729fe",
"908a33e769fe6f301987f976083e0ab0b2035cfe5085c4dbb1f64c5dd77d8315",
"b39211e860842a6298c72691e7d45cb33da... | 1.250044 |
pubchem:743181 | O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCc2ccccc21 | 605f30e3cc1989d629880b3bb64fafaadf929b572242be31ccc5fb81a1fc5b94 | [
"C[C@@H](NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccc1",
"O=C(CNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21",
"O=C(CCCNC(=O)c1ccc(C(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21",
"COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1",
"N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1",
"O=C(CCCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21",
"CC(N... | [
"f5ab00dcc739960d8bbb8c5d008bf7cd8efa0183b1109df265b5c2be10fdf2e5",
"5b8f55b2f2ca4fb57a53ec54cf8f9a90461683079db3e0b8cb91f41aa70ea2f7",
"a5cf05271b0af5c0e99c452992f8554685bc0373a52a2dd78ad05152a980168d",
"82bd3109ad13ccd0980b87fb3d03a195dcb20a144de68f928e8f292ec3df6b6b",
"39ade8500465d81cc77c8bb227237cd5d22... | 1.250044 |
pubchem:743202 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"C1=CCC=C1",
"O=[N+]([O-])O",
"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2",
"CCOC(C)=O",
"CC1NC(=O)C(N)CNC(=O)C([C@H]2CCNC(N)=N2)NC(=O)C(C=NC(N)=O)NC(=O)C(CNC(=O)C[C@@H](N)CCCN)NC1=O",
"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O",
"CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1"
] | [
"0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d",
"746223a38410ccb722f9d000e7997c45efb69e6ec772013a25d3aa01953298c0",
"0e51f6835a74fcd2b8833a9c373d44d766eccdfb6279ae91f17d1843a836436f",
"aa776d017a7413eaa98d958836bf2321d599c41772392950b900f195a10b0042",
"73d506b879a3ae2c4e4abacda13eb00a036... | 1.353784 |
pubchem:743202 | C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4C2C3=O)O1 | d68770ba6902c7101e43aa47538818159be40c0d3cbe67347857b03fc8967f1c | [
"COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12",
"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C",
"CCNc1nc(NC(C)C)nc(OC)n1",
"OCCOCCOCCOCCOCCO",
"C=CC(=O)OC",
"CCCCOP(=O)(O)OCCCC",
"CCC[N+]1(C)CCCC1"
] | [
"6b10a0f0a94f5767b8018cd6eb3fa5a929313b5c132f3890c7ce7d3baa614b2e",
"7dbb27c7bd4d70b4c1e2adb2509cb944d9b8c6a2a8afc28722096dcdec7bb5fa",
"8d7210d44aff706279db636154f4f63ed8461531ea9fb38f7a98be0d2786fd00",
"78bfe2fd96eab10b9acad93408d960d60fef9c7ae7f136f097e3839aad399aa7",
"7eef9856e5d090f08a9653a9e2a7e84e712... | 1.353784 |
pubchem:743202 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12",
"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C",
"CCNc1nc(NC(C)C)nc(OC)n1",
"OCCOCCOCCOCCOCCO",
"C=CC(=O)OC",
"CCCCOP(=O)(O)OCCCC",
"CCC[N+]1(C)CCCC1"
] | [
"6b10a0f0a94f5767b8018cd6eb3fa5a929313b5c132f3890c7ce7d3baa614b2e",
"7dbb27c7bd4d70b4c1e2adb2509cb944d9b8c6a2a8afc28722096dcdec7bb5fa",
"8d7210d44aff706279db636154f4f63ed8461531ea9fb38f7a98be0d2786fd00",
"78bfe2fd96eab10b9acad93408d960d60fef9c7ae7f136f097e3839aad399aa7",
"7eef9856e5d090f08a9653a9e2a7e84e712... | 1.350441 |
pubchem:743202 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 585572f371657c1c22c476d90579a98c4feb7aeebdefd6c534e5e5ffd78b0ab4 | [
"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1cc(C)cc(C)c1",
"C=C(C)[C@@H]1C=CC(C)C(=O)C1",
"O=Cc1ccccc1S(=O)(=O)O",
"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O"
] | [
"080c6087191d496bda11aba55034ada14a25e2061edcc10dac1d05e9e88faf50",
"56db7ee1ad267dc79d19b3e5204365f996766fa621117f84f6419b45331356d8",
"be3c8b15d9143c07823b22821fd688dd00ea85ff1348b56ca7b55560b95b5834",
"595166c9a9eadb64bc5a91c0472b15e6eae15b25d77ecee27829f8b7e7ca0891",
"24c5909c9d987a85455b69befdb5c97eba6... | 1.350441 |
pubchem:743202 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1",
"Cc1cc(C)cc(C)c1",
"C=C(C)[C@@H]1C=CC(C)C(=O)C1",
"O=Cc1ccccc1S(=O)(=O)O",
"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1",
"CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",
"CC1(C)S[C@@H]2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O"
] | [
"080c6087191d496bda11aba55034ada14a25e2061edcc10dac1d05e9e88faf50",
"56db7ee1ad267dc79d19b3e5204365f996766fa621117f84f6419b45331356d8",
"be3c8b15d9143c07823b22821fd688dd00ea85ff1348b56ca7b55560b95b5834",
"595166c9a9eadb64bc5a91c0472b15e6eae15b25d77ecee27829f8b7e7ca0891",
"24c5909c9d987a85455b69befdb5c97eba6... | 1.337508 |
pubchem:743202 | CC(C)C[C@H](NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 7b6d5e5f115a28897fbac795eb7072615b95291c4ce33a93a894329b6be55e45 | [
"CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1",
"Cc1ccc2c(c1)C1CN(C)CCC1N2",
"CC(C)(Oc1ccc(Cl)cc1)C(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"CCC(C)N",
"CCc1ccccc1CC",
"CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1"
] | [
"0a9feee63901d43e7b767c5f0f8e6d609222f9c44e5d5c1dce54d5afd094f5f4",
"ea9344c147c312f4e8be7b36992c67247c843da237c0a86294ec7cec7e196154",
"4ca30cdc35eb80df7fd3c80473c902cee84eb8a81673aa0919c2072b2ef4dde3",
"72ce441ae6243e0769c297c642d0f2b46a760bfcdb69fa58dae9dc6b168cf73c",
"add8c558013de474c9c2a96404e51f17f87... | 1.337508 |
pubchem:743202 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1",
"Cc1ccc2c(c1)C1CN(C)CCC1N2",
"CC(C)(Oc1ccc(Cl)cc1)C(=O)O",
"CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1",
"CCC(C)N",
"CCc1ccccc1CC",
"CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1"
] | [
"0a9feee63901d43e7b767c5f0f8e6d609222f9c44e5d5c1dce54d5afd094f5f4",
"ea9344c147c312f4e8be7b36992c67247c843da237c0a86294ec7cec7e196154",
"4ca30cdc35eb80df7fd3c80473c902cee84eb8a81673aa0919c2072b2ef4dde3",
"72ce441ae6243e0769c297c642d0f2b46a760bfcdb69fa58dae9dc6b168cf73c",
"add8c558013de474c9c2a96404e51f17f87... | 1.322508 |
pubchem:743202 | CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1 | c0838d68e26f5885ba941da63ff779dd0b1f566521b473257114f406846f1413 | [
"O=C1CCC(C(=O)N2CCCCC2)N1",
"O=C(O)c1cc(Cl)ccc1Cl",
"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",
"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC",
"CCCCCCOC(C)=O",
"COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C",
"CCCCCCCCCCCl"
] | [
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"f85beaa7d4cd4cbd1a257ffd18fdfb4df131c0c6dfcab0c62d4ce6a398f01f3e",
"0d6ce1a2b32890af723bfadda56911a88ed88345cda04d550e324d82b057a455",
"10b091be48f37ff5712269661080fb526ca... | 1.322508 |
pubchem:743202 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"O=C1CCC(C(=O)N2CCCCC2)N1",
"O=C(O)c1cc(Cl)ccc1Cl",
"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1",
"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC",
"CCCCCCOC(C)=O",
"COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C",
"CCCCCCCCCCCl"
] | [
"f9984170c9b9c938d4031820bfdd74c81011ae262d6de63d5e75eec504ca79df",
"8597ddc437d436dda646a6da9cd4768768ee00cd8568311d83f90a2fb377051f",
"f85beaa7d4cd4cbd1a257ffd18fdfb4df131c0c6dfcab0c62d4ce6a398f01f3e",
"0d6ce1a2b32890af723bfadda56911a88ed88345cda04d550e324d82b057a455",
"10b091be48f37ff5712269661080fb526ca... | 1.32045 |
pubchem:743202 | CCN(CC)C(=S)SSC(=S)N(CC)CC | 5ef5fef234fae98d5d5f7dc49d339dcf88dc1b3ebdd2862c898540134c612799 | [
"NC(N)=S",
"O=C1NCCN1CCO",
"ClCC(Cl)(Cl)Cl",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1",
"CCOP(=S)(OCC)SCCl",
"O=C(O)c1ccc(CO)o1"
] | [
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"07e79fbad5ffe1853711bcbbab8d290cba4d876107f67434ef1c55c072cdfa15",
"0e1a415bf2fb244c02d29137c779f4be8cd59e93e81e75646830a35529d200ab",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"dfd3223c4c1bad14891919b5cfd42df8b34... | 1.32045 |
pubchem:743202 | O=C(O)C(Br)Br | fa39d7c0aafb64fa98c525c911ba9e73baaa86a1577f4c3c64b86aa3e97f6e4f | [
"NC(N)=S",
"O=C1NCCN1CCO",
"ClCC(Cl)(Cl)Cl",
"CN(C)CC/C=C1\\c2ccccc2COc2ccccc21",
"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1",
"CCOP(=S)(OCC)SCCl",
"O=C(O)c1ccc(CO)o1"
] | [
"61c97a0e5bf59b60bddaf5b3298c5077c93cca4733a11c81533e5084deb2cad4",
"07e79fbad5ffe1853711bcbbab8d290cba4d876107f67434ef1c55c072cdfa15",
"0e1a415bf2fb244c02d29137c779f4be8cd59e93e81e75646830a35529d200ab",
"9bad0487f7e7b1120db7d7b462f09746585773343c71f397d84e09dec513607d",
"dfd3223c4c1bad14891919b5cfd42df8b34... | 1.3188 |
pubchem:743202 | O=C(O)C(Br)Br | fa39d7c0aafb64fa98c525c911ba9e73baaa86a1577f4c3c64b86aa3e97f6e4f | [
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CCCCCCCCCCCCCCC",
"C1N2CN3CN1CN(C2)C3",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CCOP(=S)(OCC)SCSC(C)(C)C",
"C=CC(C)(O)CCC=C(C)C",
"CCC(=O)c1ccccc1"
] | [
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"7faca991130a61f28ec238b4ec40e30c5cb4d59c998e4f586da1e3362bea824d",
"64611f0e6cfe92fe8c86812dccbabe4ab56faf6a2725ac763d07172af34888a7",
"dabb3f41137ed1bb4ce0d12238ff4d15b7a2d186d0719ec6ba11dccc42f31a5f",
"6f5b326ed7fb53bbb7bb62ea7031e8d51f2... | 1.3188 |
pubchem:743202 | NCCc1ccc(O)c(O)c1 | 8c989074bc36c962545c6731cbb09a9bcead59d65b1aee4a0b8b096cffb8e510 | [
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1",
"CCCCCCCCCCCCCCC",
"C1N2CN3CN1CN(C2)C3",
"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
"CCOP(=S)(OCC)SCSC(C)(C)C",
"C=CC(C)(O)CCC=C(C)C",
"CCC(=O)c1ccccc1"
] | [
"08a34c7c1a294387dcd430167ea4ce6bb73b11bfeddb34c39173cecb600bbcfc",
"7faca991130a61f28ec238b4ec40e30c5cb4d59c998e4f586da1e3362bea824d",
"64611f0e6cfe92fe8c86812dccbabe4ab56faf6a2725ac763d07172af34888a7",
"dabb3f41137ed1bb4ce0d12238ff4d15b7a2d186d0719ec6ba11dccc42f31a5f",
"6f5b326ed7fb53bbb7bb62ea7031e8d51f2... | 1.315419 |
pubchem:743202 | NCCc1ccc(O)c(O)c1 | 8c989074bc36c962545c6731cbb09a9bcead59d65b1aee4a0b8b096cffb8e510 | [
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"N#Cc1ccncc1",
"COc1nc(N)nc2[nH]cnc12",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Clc1cc(Cl)c(Cl)nc1Cl",
"Brc1ccc(Br)c(Br)c1",
"CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2"
] | [
"ed213fb78b2c22f1b83026621af21c4771495144b9e12651b4c039939507da83",
"d069fb988e2e86529176295998fd1cfc80135bc76052035c6a41294068cb0d8e",
"11a606a0c6b41695038c8efdbc5b7e9d89b2bf95f13ea3fde679881753570e6b",
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"29254cfc7cf1ce494922cb78c8f49cfb93f... | 1.315419 |
pubchem:743202 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CC1(c2ccccc2)OC(C(=O)O)=CC1=O",
"N#Cc1ccncc1",
"COc1nc(N)nc2[nH]cnc12",
"Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Clc1cc(Cl)c(Cl)nc1Cl",
"Brc1ccc(Br)c(Br)c1",
"CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2"
] | [
"ed213fb78b2c22f1b83026621af21c4771495144b9e12651b4c039939507da83",
"d069fb988e2e86529176295998fd1cfc80135bc76052035c6a41294068cb0d8e",
"11a606a0c6b41695038c8efdbc5b7e9d89b2bf95f13ea3fde679881753570e6b",
"49815a0f992a277c4fa0fb1c544fbeea838996e1696b5634505ac3f3741e4cf0",
"29254cfc7cf1ce494922cb78c8f49cfb93f... | 1.302504 |
pubchem:743202 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O",
"CCCC(=O)Nc1ccc(O)c(C(C)=O)c1",
"O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F",
"OC[C@@H](O)[C@@H](O)CO",
"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
"CCC(=O)OCc1ccccc1",
"NNC(N)=O"
] | [
"90e0f78f0e5f42c90a07720e04835ca5bbf2932dbfe1ce588a9363f89827e56b",
"487f1cd5c264b5c0405c1d2fafdbdb9a84a847ab2b8b70b88ec20f29f82cb8f8",
"46abac1392c95b08c770ce362e82c4d6e59fd11329823bf80509400789ed2330",
"fda5f624fb48deb3ec9aa86583d7af235ee0a493e6ec5bcd1f2159b5458cdc22",
"89ac61b908a552385aa5f16d86b49f471fb... | 1.302504 |
pubchem:743202 | COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 | 084c9b2ac494ed1aad938c762018a061ccca3934774fbda26c9bb0a0853edf72 | [
"CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O",
"CCCC(=O)Nc1ccc(O)c(C(C)=O)c1",
"O=c1[nH]c(=O)n([C@H]2CCCO2)cc1F",
"OC[C@@H](O)[C@@H](O)CO",
"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C",
"CCC(=O)OCc1ccccc1",
"NNC(N)=O"
] | [
"90e0f78f0e5f42c90a07720e04835ca5bbf2932dbfe1ce588a9363f89827e56b",
"487f1cd5c264b5c0405c1d2fafdbdb9a84a847ab2b8b70b88ec20f29f82cb8f8",
"46abac1392c95b08c770ce362e82c4d6e59fd11329823bf80509400789ed2330",
"fda5f624fb48deb3ec9aa86583d7af235ee0a493e6ec5bcd1f2159b5458cdc22",
"89ac61b908a552385aa5f16d86b49f471fb... | 1.295457 |
pubchem:743202 | COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 | 084c9b2ac494ed1aad938c762018a061ccca3934774fbda26c9bb0a0853edf72 | [
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)[Se]",
"C=COC(C)=O",
"CC[C@H](N)c1ccccc1",
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C"
] | [
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"8d60c8dec563911523525f62cc701060f36da361a8cb613545d9511cb66faafb",
"0f1111070b0fb3cc02059a3d12fef1f54f1d62fb48e95130a5fe9ef301beed4d",
"d67030aec6fae8fbedef8e7c053078853c4e265036b4d699e1318d2590222a3c",
"0419eee655c0be9c41cf6dd874bcb20e82c... | 1.295457 |
pubchem:743202 | COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1 | e8d0abfc046ed8bca0a841a9fbeae174cc8b342241d28be0eb9608c3079ba409 | [
"COc1ccc2cc(C(C)C(=O)O)ccc2c1",
"N=C(N)[Se]",
"C=COC(C)=O",
"CC[C@H](N)c1ccccc1",
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C"
] | [
"e25f5eabae8262c2e43d49dc94e59851038e4906cf0b94ed9827a11835640dca",
"8d60c8dec563911523525f62cc701060f36da361a8cb613545d9511cb66faafb",
"0f1111070b0fb3cc02059a3d12fef1f54f1d62fb48e95130a5fe9ef301beed4d",
"d67030aec6fae8fbedef8e7c053078853c4e265036b4d699e1318d2590222a3c",
"0419eee655c0be9c41cf6dd874bcb20e82c... | 1.295123 |
pubchem:743202 | COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1 | e8d0abfc046ed8bca0a841a9fbeae174cc8b342241d28be0eb9608c3079ba409 | [
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC",
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",
"Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CCCCO[P+](=O)OCCCC",
"CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1"
] | [
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"118d7d01ddaa6cdb930a8053a61179b8a8d4723ff3119d4928b108242462b80a",
"4180b5943a016caaea0adced9d68c085e3ed6578c82b362a80b9b2f1f787ec35",
"8e92d8e291f12d9df26802d5b8c2e0e92595c1eff686b3f817f8f1e8e3ed166b",
"df4c8fc534a2c028385bc58521e264b2a25... | 1.295123 |
pubchem:743202 | c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 | 0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41 | [
"CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1",
"CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC",
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",
"Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C",
"Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1",
"CCCCO[P+](=O)OCCCC",
"CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1"
] | [
"4f373e06b2930e62513ab282ce1bc55990c4a5fa6536d0d6926f715f2fcc48a5",
"118d7d01ddaa6cdb930a8053a61179b8a8d4723ff3119d4928b108242462b80a",
"4180b5943a016caaea0adced9d68c085e3ed6578c82b362a80b9b2f1f787ec35",
"8e92d8e291f12d9df26802d5b8c2e0e92595c1eff686b3f817f8f1e8e3ed166b",
"df4c8fc534a2c028385bc58521e264b2a25... | 1.292294 |
pubchem:743202 | c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12 | 0757829b8c6320e44d1e23499045fd42ff9fb63f83f2470530b258a11d75ad41 | [
"CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21",
"O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21",
"C1COC1",
"Cc1cc([N+](=O)[O-])ccc1N",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"CC(=O)C1CCCCC1=O",
"CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C"
] | [
"47222452dbb01d5d62eb96f57d115149df7c3ee719ed0ac9fff6040f41400b3e",
"5afb4cee45f92f9db54859b474e8de0de45a9169648b7d4447a20350f7c4d26a",
"c87b7a7a34ed4cbe76fdf5d686528693e005fc0c0ff659ce71ce50dc277f1047",
"fb170f2d6e14a8833824c8b14caf1fed32e3d86b4dd06b956e57de7b4f6a8618",
"0a30ac57645c9bb02ad5c361072b3325d7b... | 1.292294 |
pubchem:743202 | CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F | bed7353c1242ec06a02f84a1da1a3c75cafd080f966400e24852f5569c661afd | [
"CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21",
"O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21",
"C1COC1",
"Cc1cc([N+](=O)[O-])ccc1N",
"CC(C)(C1CCC(O)CC1)C1CCC(O)CC1",
"CC(=O)C1CCCCC1=O",
"CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C"
] | [
"47222452dbb01d5d62eb96f57d115149df7c3ee719ed0ac9fff6040f41400b3e",
"5afb4cee45f92f9db54859b474e8de0de45a9169648b7d4447a20350f7c4d26a",
"c87b7a7a34ed4cbe76fdf5d686528693e005fc0c0ff659ce71ce50dc277f1047",
"fb170f2d6e14a8833824c8b14caf1fed32e3d86b4dd06b956e57de7b4f6a8618",
"0a30ac57645c9bb02ad5c361072b3325d7b... | 1.292139 |
pubchem:743202 | CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F | bed7353c1242ec06a02f84a1da1a3c75cafd080f966400e24852f5569c661afd | [
"CCCCN(CCCC)C(=S)S",
"CCn1cc[n+](C)c1",
"CCCCCC1=CCCC1=O",
"OCCc1ccccn1",
"CC/C=C/CCCCCCCCCCOC(C)=O",
"CCCCCC(=O)O",
"C=CCO"
] | [
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"94a50f76871a6fb33a64698c8ee4db54db005692d20894e4eb8ac9c568d8e45c",
"e824628d255a5b10708190c1a645c859b307cd36d2317486244a0a7e88dfe727",
"9ec23a4097d11725a5886058e365160951f... | 1.292139 |
pubchem:743202 | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 396c0216cfac263d3470aeda0b353b67e23bfd875c23db5f1c47bbf6799c7452 | [
"CCCCN(CCCC)C(=S)S",
"CCn1cc[n+](C)c1",
"CCCCCC1=CCCC1=O",
"OCCc1ccccn1",
"CC/C=C/CCCCCCCCCCOC(C)=O",
"CCCCCC(=O)O",
"C=CCO"
] | [
"5dab96db4da166ae65618b2c5cc3c88382138126d006ad611f05952fba3209d0",
"cab4c838e652d9a17056b591a5d987574508fa6ba4e1093bb266be519dd8a2b3",
"94a50f76871a6fb33a64698c8ee4db54db005692d20894e4eb8ac9c568d8e45c",
"e824628d255a5b10708190c1a645c859b307cd36d2317486244a0a7e88dfe727",
"9ec23a4097d11725a5886058e365160951f... | 1.290458 |
pubchem:743202 | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | 396c0216cfac263d3470aeda0b353b67e23bfd875c23db5f1c47bbf6799c7452 | [
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCC(C)COC(C)=O",
"C=C(C)C1CC=C(C)C(O)C1",
"O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\\Br",
"c1ccc2c(c1)Oc1ccccc1O2",
"O=C1CCCCCCCCCCCCCCO1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1"
] | [
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"d620ba0283a96660a732af61672a43ca18cd5c86b10003055b65919a36c164ed",
"82e96bbd1e4622b5ac03d97d5a07dafa5854a438de02abdc68e1e4973f5d4657",
"184f7948c94463c04dc8b1035b40194e3b88d94557b019aae01c62db3c76ed28",
"d0478c173535bbc3cfe4d8ae719c6200ec1... | 1.290458 |
pubchem:743202 | CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | a021b5e01de3565b6ac2af85d0438a5b7b983533d952894a76009b35b8be02ec | [
"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1",
"CCC(C)COC(C)=O",
"C=C(C)C1CC=C(C)C(O)C1",
"O=c1[nH]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C\\Br",
"c1ccc2c(c1)Oc1ccccc1O2",
"O=C1CCCCCCCCCCCCCCO1",
"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1"
] | [
"12bafbeb76e392c212ca9b2aefea1c05423580de0e3e332c785df236d5457ea7",
"d620ba0283a96660a732af61672a43ca18cd5c86b10003055b65919a36c164ed",
"82e96bbd1e4622b5ac03d97d5a07dafa5854a438de02abdc68e1e4973f5d4657",
"184f7948c94463c04dc8b1035b40194e3b88d94557b019aae01c62db3c76ed28",
"d0478c173535bbc3cfe4d8ae719c6200ec1... | 1.290371 |
pubchem:743202 | CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | a021b5e01de3565b6ac2af85d0438a5b7b983533d952894a76009b35b8be02ec | [
"CCCCOC(=O)CC",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"COc1ccc(C=O)cc1",
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"C=C(C)C1C=CC(C)C(=O)C1",
"COC(=O)c1ccccc1O"
] | [
"2d1badcd4d0b9b5b344da9791779f938010d884a2c3405f670fa2cccee464503",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"1161ec04d80539106d6a15a351e7c7203d5082d5456ce2db08188976f57e9e22",
"a62f868f402662a1cc4e23ebe1743f40974cb7d0fc1a925799af54e238d65435",
"7b6338dbe547e4a1e5f8630b26550a289e7... | 1.290371 |
pubchem:743202 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"CCCCOC(=O)CC",
"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"COc1ccc(C=O)cc1",
"CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC",
"C=C(C)C1C=CC(C)C(=O)C1",
"COC(=O)c1ccccc1O"
] | [
"2d1badcd4d0b9b5b344da9791779f938010d884a2c3405f670fa2cccee464503",
"45b4e3fb71aa28b3da4cc5a6559f66dfa26a62b27046cf7524c23735e242c413",
"1161ec04d80539106d6a15a351e7c7203d5082d5456ce2db08188976f57e9e22",
"a62f868f402662a1cc4e23ebe1743f40974cb7d0fc1a925799af54e238d65435",
"7b6338dbe547e4a1e5f8630b26550a289e7... | 1.287504 |
pubchem:743202 | COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1 | 85776994fbfa35626e9c6b6682d4c5289494dc5edefb6778e0772e96fdbacef2 | [
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
"CCC(=O)c1cccc(Cl)c1",
"CCCCCCCCCCl",
"CC(=O)NNC(C)=O",
"O=C(Cl)c1ccccc1F",
"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"
] | [
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"7989eefeecfeb2756523784ac5f2b150c87589eccf2973b9b666c1721efabec6",
"2a139f677bbbaada7f245738d5473a347d67a4a0d01eb61d7b868203c3820de9",
"06e1a0b9e400d58f978cbd274447fe8d566890aacd421d525335983b8fecb535",
"f1a7ec7f05d36a268bdd34963a70cef76ee... | 1.287504 |
pubchem:743202 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 3d0843fd04143e4a5bd70cf38faa390d71ffd610c6d3c161d0a00d52a128d40e | [
"CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1",
"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21",
"CCC(=O)c1cccc(Cl)c1",
"CCCCCCCCCCl",
"CC(=O)NNC(C)=O",
"O=C(Cl)c1ccccc1F",
"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"
] | [
"bf16993efbde65688d4ff13e3b768e490c1f960c65dc60bc7b817b7a144a7223",
"7989eefeecfeb2756523784ac5f2b150c87589eccf2973b9b666c1721efabec6",
"2a139f677bbbaada7f245738d5473a347d67a4a0d01eb61d7b868203c3820de9",
"06e1a0b9e400d58f978cbd274447fe8d566890aacd421d525335983b8fecb535",
"f1a7ec7f05d36a268bdd34963a70cef76ee... | 1.287228 |
pubchem:743202 | C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 3d0843fd04143e4a5bd70cf38faa390d71ffd610c6d3c161d0a00d52a128d40e | [
"CC1CN1",
"NC(CCC(=O)O)C(=O)O",
"O=S(=O)(O)NC1CCCCC1",
"Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C",
"CC(C)=CCC/C(C)=C\\CO",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"On1nnc2ccccc21"
] | [
"9a7c15ad40f12eb3a7979f041e6564f8e4100366a58338803bb8cb304af270fa",
"145337c1b569bacc37a7c0366d8ab7ef81e39dfcb218dde67941e5d16c994d9f",
"8aba64e2dc7173fc0915af19b73ae9f4f97f2b6168e91e1a8339e8be3348e675",
"8bdf7fbc9f6825c0a35242c387f8eafe2c52691cd728257ad8e146e85367497e",
"9b851d7a31198eed3460c5e106a5b7d5c77... | 1.287228 |
pubchem:743202 | Nc1ccccc1N | 445e2381eafe63fdf2a17f2fa3432092bdfea41385fd2bea71c952577e657d03 | [
"CC1CN1",
"NC(CCC(=O)O)C(=O)O",
"O=S(=O)(O)NC1CCCCC1",
"Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C",
"CC(C)=CCC/C(C)=C\\CO",
"CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O",
"On1nnc2ccccc21"
] | [
"9a7c15ad40f12eb3a7979f041e6564f8e4100366a58338803bb8cb304af270fa",
"145337c1b569bacc37a7c0366d8ab7ef81e39dfcb218dde67941e5d16c994d9f",
"8aba64e2dc7173fc0915af19b73ae9f4f97f2b6168e91e1a8339e8be3348e675",
"8bdf7fbc9f6825c0a35242c387f8eafe2c52691cd728257ad8e146e85367497e",
"9b851d7a31198eed3460c5e106a5b7d5c77... | 1.28679 |
pubchem:743202 | Nc1ccccc1N | 445e2381eafe63fdf2a17f2fa3432092bdfea41385fd2bea71c952577e657d03 | [
"CCc1cccc(C)c1",
"Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
"O=C(O)Cc1cccc2ccccc12",
"CCCCCCCN",
"OCCCCCCO"
] | [
"ed43a68816a398d0d2ac455dbb14578b734434380360c0868c3d89aa1151dcf5",
"522b223039d733fce68326b69bfa280e0848453627c9d05f993b71602e4acdc7",
"d6f08fb798f93150e365689d55379b1cebd13fe8c75ce910d9d4d7bff85c130e",
"b851dba1c19f570b0a34418cccc12b7556e10a6aac66521140b7ecdd6a8bd558",
"83204d7da64e16fdcef2c7923488761edd4... | 1.28679 |
pubchem:743202 | CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | 9e4d18cb2bb828ec4e46d139839ef911bb93c9a3669ce07ea9c6d9490001aa22 | [
"CCc1cccc(C)c1",
"Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br",
"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O",
"Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1",
"O=C(O)Cc1cccc2ccccc12",
"CCCCCCCN",
"OCCCCCCO"
] | [
"ed43a68816a398d0d2ac455dbb14578b734434380360c0868c3d89aa1151dcf5",
"522b223039d733fce68326b69bfa280e0848453627c9d05f993b71602e4acdc7",
"d6f08fb798f93150e365689d55379b1cebd13fe8c75ce910d9d4d7bff85c130e",
"b851dba1c19f570b0a34418cccc12b7556e10a6aac66521140b7ecdd6a8bd558",
"83204d7da64e16fdcef2c7923488761edd4... | 1.285473 |
pubchem:743202 | CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC | 9e4d18cb2bb828ec4e46d139839ef911bb93c9a3669ce07ea9c6d9490001aa22 | [
"CC(=O)Nc1ccc(C)cc1C",
"N#CCCCC(C#N)CCC#N",
"COc1ccc(N)c(OC)c1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2",
"O=[N+]([O-])c1ccccc1O",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1",
"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)COP(=O)(O)O"
] | [
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"bb10d8bed0c8c8da308f0b340dd806ffb04b020991e83151e660e9c22b49add6",
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"9ae89e04809c1b0a6a01494037b0e0e2ddbf11a49ed98672bcfcb33a4c08149b",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99... | 1.285473 |
pubchem:743202 | Nc1ccc([N+](=O)[O-])cc1N | c2384e9da973ff266d3337fd543fed3b16bcb5d925d45e177fb24bec825a1450 | [
"CC(=O)Nc1ccc(C)cc1C",
"N#CCCCC(C#N)CCC#N",
"COc1ccc(N)c(OC)c1",
"Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2",
"O=[N+]([O-])c1ccccc1O",
"CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1",
"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)COP(=O)(O)O"
] | [
"ddace9cc97a30ce4607024ebb6edb700c4a88cc495d1382cfe5bc88981d9fea2",
"bb10d8bed0c8c8da308f0b340dd806ffb04b020991e83151e660e9c22b49add6",
"ac65be04a36a64801e6fbc516680dea0412309ad1723fd669bb999a868c63012",
"9ae89e04809c1b0a6a01494037b0e0e2ddbf11a49ed98672bcfcb33a4c08149b",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99... | 1.283806 |
pubchem:743202 | Nc1ccc([N+](=O)[O-])cc1N | c2384e9da973ff266d3337fd543fed3b16bcb5d925d45e177fb24bec825a1450 | [
"CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1",
"CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC",
"O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O",
"CC1(C)CC(N)CC(C)(C)N1",
"CCCCOCCOCCO",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21"
] | [
"69806f649e38321f9da7253cadd68619824b7fdac2c451f5f57f97d176188689",
"a27c34e7ee8f03e3a170f6eb03e5b6b6bb8680b81e6554e888271a1f3efd1038",
"007eaf67c603e338b13f0b15feec2bf2e1f3ff0ebc198a104e9a94f7d92c9ec2",
"bea1e98fb89668e3432acafa76107205e21299f87354d0ef49a2723299fe1798",
"c895c4c4f979f5b675d40b0c978c092d142... | 1.283806 |
pubchem:743202 | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 848d1a6bc6cbdc351a684d6f7ba7a45571b22f4037bd18acf31cb0b1216ff6e0 | [
"CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1",
"CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC",
"O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O",
"CC1(C)CC(N)CC(C)(C)N1",
"CCCCOCCOCCO",
"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1",
"C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21"
] | [
"69806f649e38321f9da7253cadd68619824b7fdac2c451f5f57f97d176188689",
"a27c34e7ee8f03e3a170f6eb03e5b6b6bb8680b81e6554e888271a1f3efd1038",
"007eaf67c603e338b13f0b15feec2bf2e1f3ff0ebc198a104e9a94f7d92c9ec2",
"bea1e98fb89668e3432acafa76107205e21299f87354d0ef49a2723299fe1798",
"c895c4c4f979f5b675d40b0c978c092d142... | 1.283777 |
pubchem:743202 | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 | 848d1a6bc6cbdc351a684d6f7ba7a45571b22f4037bd18acf31cb0b1216ff6e0 | [
"OCCCc1ccccc1",
"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I",
"CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\\C)CCC=C(C)C",
"Cc1ccc(C)c(C)c1",
"CC(=O)CC(=O)N(C)C",
"CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",
"CCCOC(=O)C(C)O"
] | [
"22bf303dafd6834620595d06f830beada17171a3c2c449ee1c06cf42b41cc172",
"9b966b43664a57b3f1120e6c03f5956f0fd9a84dd6b4cec8724645a341f806d6",
"216eeb1ce0bf339aa5be5babde49c5339e773c25fb4d64ca41373ff2f294ce68",
"17434cef31bf25798e0c4a201f776e4db21667562b08dc3bab21eb7fe71c44c8",
"bb87cd06f88bf4cd11450b6e231f7e48b8f... | 1.283777 |
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