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:743033 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"O=C(Oc1ccccc1)c1ccccc1",
"O=[N+]([O-])c1cccc(C(F)(F)F)c1",
"CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1",
"BrC/C=C/CBr",
"CCCOCCOCCO",
"O=C1NC(=O)c2cc([N+](=O)[O-])ccc21",
"CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1"
] | [
"4324e925570ad7d142a2f9ae898480b99651c9aff96c2788ed6c2ce847692ea1",
"e147721d324fde17e9141433940473035796ff9a92ecd8893c7c0d64e2e98e83",
"86b59d159a6a0ac718b45f3dd16140b32f68a3fee91190f5e43b26b96b475889",
"6d2a44dd638a72efc7e95cbe048e053dae680df3d5fd81c3cbabdb0b874d18bf",
"57c7553b3cf38bc8e7bde920b69906d77d5... | 1.293669 |
pubchem:743033 | O=[As]c1ccccc1 | 730a470556171ee44128148b81a983af7ef2deb2ff9c492fa49f01163c9e3b1a | [
"CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"O=C(OCc1ccccc1)C(=O)OCc1ccccc1",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1",
"CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1"
] | [
"19f782e05c692c94100a137e6ec3a12e3fc08ad02e914a84a89288623a443334",
"44e518d8ebe94b75eba44d9a385be78822cc6d3a81cac77c5f16b02ae754b277",
"24637718bf14eaddd6b68b97d02d6dd8e016235de6a9475638b24ddfb0067275",
"261cf9339778b10cbbc03a4f3cfc7c47873ec2a371cc67f603598b3956c048de",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6b... | 1.293669 |
pubchem:743033 | CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1 | 15b0264833f409901dc567e7c64f04527c01d7b279bd807493cad9c56e609375 | [
"CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",
"Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1",
"O=C(/C=C/c1ccccc1)OCc1ccccc1",
"O=C(OCc1ccccc1)C(=O)OCc1ccccc1",
"NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O",
"O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1",
"CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1"
] | [
"19f782e05c692c94100a137e6ec3a12e3fc08ad02e914a84a89288623a443334",
"44e518d8ebe94b75eba44d9a385be78822cc6d3a81cac77c5f16b02ae754b277",
"24637718bf14eaddd6b68b97d02d6dd8e016235de6a9475638b24ddfb0067275",
"261cf9339778b10cbbc03a4f3cfc7c47873ec2a371cc67f603598b3956c048de",
"e72a9f67ca7cd5eaa1b63e1b4dceffc8f6b... | 1.292377 |
pubchem:743033 | CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1 | 15b0264833f409901dc567e7c64f04527c01d7b279bd807493cad9c56e609375 | [
"CCNc1nc(Cl)nc(NC(C)(C)C)n1",
"OCCOc1ccc(OCCO)cc1",
"CCCC(CCC)C(=O)O",
"CNCCCCOc1ccccc1Cc1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC",
"CCCCn1cc[n+](C)c1C",
"C=CC(=O)OCCCl"
] | [
"b62e7c70b17a120d8f6637059f7f374a855730168e3c1e2045254fb418fef49a",
"8cce78df94c6385b1e3459915fba8079e4cd9385b987821e220065608c6ed8a3",
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"3f0232c0fdecc8754de6862955ae6b67fa7... | 1.292377 |
pubchem:743033 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CCNc1nc(Cl)nc(NC(C)(C)C)n1",
"OCCOc1ccc(OCCO)cc1",
"CCCC(CCC)C(=O)O",
"CNCCCCOc1ccccc1Cc1ccccc1",
"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC",
"CCCCn1cc[n+](C)c1C",
"C=CC(=O)OCCCl"
] | [
"b62e7c70b17a120d8f6637059f7f374a855730168e3c1e2045254fb418fef49a",
"8cce78df94c6385b1e3459915fba8079e4cd9385b987821e220065608c6ed8a3",
"d104b6fa2b82b460575abb566f110a7db490591183fcd7e1724c919c37b7c321",
"4ffae2d9701edf20cbc0dc191fa70d5d6fbed5425659e3768415af0b0e116be1",
"3f0232c0fdecc8754de6862955ae6b67fa7... | 1.292004 |
pubchem:743033 | c1ccc([Pb+](c2ccccc2)c2ccccc2)cc1 | 948c10e100c25d2ca2af522f11d940f59f6075477f749bc0f2fb6b3b95a0ec41 | [
"CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
"CCCC(CCC)C(N)=O",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"[O-][Cl+2]([O-])O",
"Cc1ccccc1OCC(O)CO",
"CCOS(C)(=O)=O"
] | [
"0d902a166080b90a5f6bbb606fc864c5deba4bcb1a90492ae076e883c2bcabbf",
"c9d9e789f723c6a34fc6bcdadce26b32e00759ae8b44a6842f3b1d1122445b21",
"27acc3602ba6c5eae4b1bc1a9d16d07bfbde78d562ff550c8d4e183239fc5629",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"442e90fb11679b0a01b1db57dc76a126d54... | 1.292004 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 1077f659d2519bb1049cea0583f87ae4df463f7cd29a2d4b54f906fdaaf8ea81 | [
"CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]",
"CCCC(CCC)C(N)=O",
"CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",
"CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2",
"[O-][Cl+2]([O-])O",
"Cc1ccccc1OCC(O)CO",
"CCOS(C)(=O)=O"
] | [
"0d902a166080b90a5f6bbb606fc864c5deba4bcb1a90492ae076e883c2bcabbf",
"c9d9e789f723c6a34fc6bcdadce26b32e00759ae8b44a6842f3b1d1122445b21",
"27acc3602ba6c5eae4b1bc1a9d16d07bfbde78d562ff550c8d4e183239fc5629",
"117b4060dc8e0bc8576fb66ac82b3d570dd69d8f5e3531717f4405ddde2e5622",
"442e90fb11679b0a01b1db57dc76a126d54... | 1.290711 |
pubchem:743033 | CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 1077f659d2519bb1049cea0583f87ae4df463f7cd29a2d4b54f906fdaaf8ea81 | [
"Cc1cccc(Cc2c[nH]cn2)c1C",
"CC(=O)NC(Cc1ccccc1)C(=O)O",
"CC(=O)Oc1ccc(C(C)=O)cc1",
"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O",
"CCCCCCCCCC(O)=NO",
"O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12"
] | [
"32db284cf9ee9fc2a1edbca40d0158a35e42b1365cd7adb3a7d293a6ed15ce84",
"cc6fa7dbad7adebc07f58faa2be6025206b6c31cc0d76edee142ce8d1eda6c03",
"9b3fa5ecbcaf7f1fd57464db899647b4b551aa8e37a4e53f835ed7218ae49121",
"51a4c79152622f9a3814b8e57dc268e623ea399b5a5adaf449bffc459ab2649e",
"17c4bf9de11abef7b9a52523392123a8334... | 1.290711 |
pubchem:743033 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"Cc1cccc(Cc2c[nH]cn2)c1C",
"CC(=O)NC(Cc1ccccc1)C(=O)O",
"CC(=O)Oc1ccc(C(C)=O)cc1",
"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O",
"CCCCCCCCCC(O)=NO",
"O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12"
] | [
"32db284cf9ee9fc2a1edbca40d0158a35e42b1365cd7adb3a7d293a6ed15ce84",
"cc6fa7dbad7adebc07f58faa2be6025206b6c31cc0d76edee142ce8d1eda6c03",
"9b3fa5ecbcaf7f1fd57464db899647b4b551aa8e37a4e53f835ed7218ae49121",
"51a4c79152622f9a3814b8e57dc268e623ea399b5a5adaf449bffc459ab2649e",
"17c4bf9de11abef7b9a52523392123a8334... | 1.290658 |
pubchem:743033 | CCCC[Sn+](CCCC)CCCC | 038017f18de7a7ae8d6bec9a1e541e6207c3c86dc037b4775dec0b1432773d64 | [
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)CCCCCCc1ccc(O)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1",
"Cc1cccc2[nH]nnc12",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1",
"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CN1C(C)(C)CC(O)CC1(C)C"
] | [
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"6c2b83a1a1db72c87c1ec3618b9ccc0910bb345e0f6191465f3c67a224171ce0",
"151d3510cab0a9f931c197063b3eb6550f0110993d3eb0eae55e3e4fe650d5d7",
"5825351811f8e52e01b4c33cd8ef70d8a877e77e43383199688c8266dd5ce381",
"67c7023ec5d701132ebdf3bc96db53699be... | 1.290658 |
pubchem:743033 | On1nnc2ccccc21 | c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23 | [
"CCCCCCCCCCCCOS(=O)(=O)O",
"CC(C)CCCCCCc1ccc(O)cc1",
"C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1",
"Cc1cccc2[nH]nnc12",
"CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1",
"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C",
"CN1C(C)(C)CC(O)CC1(C)C"
] | [
"d8c557d6cb72a83b53dcb561f96753fc3df37f126852d99d8d0529a1cb94c6b6",
"6c2b83a1a1db72c87c1ec3618b9ccc0910bb345e0f6191465f3c67a224171ce0",
"151d3510cab0a9f931c197063b3eb6550f0110993d3eb0eae55e3e4fe650d5d7",
"5825351811f8e52e01b4c33cd8ef70d8a877e77e43383199688c8266dd5ce381",
"67c7023ec5d701132ebdf3bc96db53699be... | 1.290336 |
pubchem:743033 | On1nnc2ccccc21 | c9957317b1444b673dd776a2450637fb8b8cd8197b21bc4b3f6b73fbe4d82b23 | [
"CCCC[n+]1ccccc1C",
"CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",
"CC(=O)C(Cl)Cl",
"Cc1ncsc1CCO",
"O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO",
"CC(Cl)(Cl)C(=O)O",
"Cc1nc2ccccc2s1"
] | [
"0ac9c3d0de06db24927a900e0529327f205257e8937d704cfae738dd8b2bb155",
"41081d81cab4ae2ed8a73bc6f402ffce85d558c1b290e2129b5459b910826445",
"0a2fa56bbbe5e352d0c1171a956822933156236ced58a66e8bfe255f2389e641",
"41d51fc8e8254961ce73bb617f6c8f7373361a7debd971d2d5353c9dba44e515",
"e7af94b40fa526afceefa3d670b37b3e6f0... | 1.290336 |
pubchem:743033 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"CCCC[n+]1ccccc1C",
"CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",
"CC(=O)C(Cl)Cl",
"Cc1ncsc1CCO",
"O=C(NCO)N(CO)c1c(O)n(CO)c(=O)n1CO",
"CC(Cl)(Cl)C(=O)O",
"Cc1nc2ccccc2s1"
] | [
"0ac9c3d0de06db24927a900e0529327f205257e8937d704cfae738dd8b2bb155",
"41081d81cab4ae2ed8a73bc6f402ffce85d558c1b290e2129b5459b910826445",
"0a2fa56bbbe5e352d0c1171a956822933156236ced58a66e8bfe255f2389e641",
"41d51fc8e8254961ce73bb617f6c8f7373361a7debd971d2d5353c9dba44e515",
"e7af94b40fa526afceefa3d670b37b3e6f0... | 1.290305 |
pubchem:743033 | CCCC[Sn](Cl)(CCCC)CCCC | 6c8aad3a1a3bccfa6e8167e3689d2a4b916248125e7bbd42d5a583534d15e81e | [
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(C)c1ccc2ncccc2c1",
"CCCCN(CCC(=O)OCC)C(C)=O",
"CCC[N+]1(C)CCCCC1",
"O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1",
"COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C",
"ClCC(Cl)CCl"
] | [
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"a833bd48ead60b4bdf174ae704842c7fc4137ae962ef91891306a6b089a0085a",
"3f89d5eaf2942cffeadb4f2d62d6efe7c35ab1a5c415a5b9723e5148e5da4cb2",
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"b97dcc3526d022682545f08e9903edb2d57... | 1.290305 |
pubchem:743033 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49 | [
"Cc1ccc(N)c([N+](=O)[O-])c1",
"CC(C)c1ccc2ncccc2c1",
"CCCCN(CCC(=O)OCC)C(C)=O",
"CCC[N+]1(C)CCCCC1",
"O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1",
"COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C",
"ClCC(Cl)CCl"
] | [
"01f4860b66e6fe03df18cc73e4d0a32837fb55965602ac294be59c8ba89cfe40",
"a833bd48ead60b4bdf174ae704842c7fc4137ae962ef91891306a6b089a0085a",
"3f89d5eaf2942cffeadb4f2d62d6efe7c35ab1a5c415a5b9723e5148e5da4cb2",
"c57dc96081d76b1229afd16e9392bcdb8c18181c10b62aecbe6d1512678964f2",
"b97dcc3526d022682545f08e9903edb2d57... | 1.289045 |
pubchem:743033 | COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC | 798017a9e404dd47235c8d883ad10d6948ab1dfdb167de86e5840662fb9d5b49 | [
"O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl",
"OCCN1CCOCC1",
"OB(O)O",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCCCCCCCCCCCCCCCCC(=O)O",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1",
"CN1CCCC1"
] | [
"22f59abcde84fdd212a1f7f23c7d46274ad84a616b10672d8b60929c9d373eea",
"c8cd46b5538fd5b113bb297d14094d8191dbc3795496e12a87bb5cb5a088e524",
"11bae16e20a8c31219a5b3a304a11ab2c4963813f5419eaf6dd69c0e6abc61e3",
"c46aab0487d992b1d21d04eade477141a5354c1b7e902cfa2d9fa1858f824177",
"49fd924b6c4d2c81b4c358e7eb8882ba5fd... | 1.289045 |
pubchem:743033 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl",
"OCCN1CCOCC1",
"OB(O)O",
"Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",
"CCCCCCCCCCCCCCCCCC(=O)O",
"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1",
"CN1CCCC1"
] | [
"22f59abcde84fdd212a1f7f23c7d46274ad84a616b10672d8b60929c9d373eea",
"c8cd46b5538fd5b113bb297d14094d8191dbc3795496e12a87bb5cb5a088e524",
"11bae16e20a8c31219a5b3a304a11ab2c4963813f5419eaf6dd69c0e6abc61e3",
"c46aab0487d992b1d21d04eade477141a5354c1b7e902cfa2d9fa1858f824177",
"49fd924b6c4d2c81b4c358e7eb8882ba5fd... | 1.288923 |
pubchem:743033 | S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1 | 1c89018b60bfe74b7a948afb886ad97de515b6abfd1da140dd9fd17feedf9248 | [
"CC(C)N=C=NC(C)C",
"CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl",
"C1CCCNCC1",
"CCCCCCCCCCCBr",
"Nc1cc(Cl)c(N)c(Cl)c1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/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)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O",
... | [
"e1efd725bf9b1c7218ab3ce9601bd0a512d9665064b728bf4adffdcfe333a1a2",
"180dc576c753dc3f818b1497ce8aadeb6f00717d46556809e8cbc513ce5879cf",
"ea96a7adece08c483a4cd569d792b91047ba7902c6f5a32a65570e343d9260ee",
"4a6ba8245e4d2235f6995b792d376a8e4f3d958c74accae3457cdd100c568fbd",
"8bd0e966f69e7a1b9eddfb16b449a535a76... | 1.288923 |
pubchem:743033 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"CC(C)N=C=NC(C)C",
"CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl",
"C1CCCNCC1",
"CCCCCCCCCCCBr",
"Nc1cc(Cl)c(N)c(Cl)c1",
"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/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)CC2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)O",
... | [
"e1efd725bf9b1c7218ab3ce9601bd0a512d9665064b728bf4adffdcfe333a1a2",
"180dc576c753dc3f818b1497ce8aadeb6f00717d46556809e8cbc513ce5879cf",
"ea96a7adece08c483a4cd569d792b91047ba7902c6f5a32a65570e343d9260ee",
"4a6ba8245e4d2235f6995b792d376a8e4f3d958c74accae3457cdd100c568fbd",
"8bd0e966f69e7a1b9eddfb16b449a535a76... | 1.288724 |
pubchem:743033 | CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C | 5da3c2cd33419a940ff2b7529a8d865d9dff021bf92e7c9378fa3f685b493083 | [
"C=C1C(=CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5C)c(C)c4CCC(=O)O)c(C=CC(=O)O)c3C",
"CCCCCCCCC(=O)Cl",
"COc1ccc(CCC(C)=O)cc1",
"CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3C(C(=O)OC)[C@H]2OC)cc1OC",
"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1",
"CC(C)=CCC/C(C)=C/CO",
"CCC(... | [
"3996df52ed2d2af69d3f4403493bb5adc09dc620b0598703d5b2dc3ee5ebcd21",
"4198c0dc67379382e317a93bf06f0d936f244cf921698bf45ce41ebff9be03c8",
"dbbf1a3baa70a69726339ae5da848cf6df074caf423d3a3373f686743492a9a4",
"59e45bf36699281e25fe213b935165fdfb10b6099df03d0579d7917ff48074b8",
"3a5dfbc3a4eab0e289e932c47f223dd8133... | 1.288724 |
pubchem:743033 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"C=C1C(=CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5C)c(C)c4CCC(=O)O)c(C=CC(=O)O)c3C",
"CCCCCCCCC(=O)Cl",
"COc1ccc(CCC(C)=O)cc1",
"CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3C(C(=O)OC)[C@H]2OC)cc1OC",
"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1",
"CC(C)=CCC/C(C)=C/CO",
"CCC(... | [
"3996df52ed2d2af69d3f4403493bb5adc09dc620b0598703d5b2dc3ee5ebcd21",
"4198c0dc67379382e317a93bf06f0d936f244cf921698bf45ce41ebff9be03c8",
"dbbf1a3baa70a69726339ae5da848cf6df074caf423d3a3373f686743492a9a4",
"59e45bf36699281e25fe213b935165fdfb10b6099df03d0579d7917ff48074b8",
"3a5dfbc3a4eab0e289e932c47f223dd8133... | 1.287003 |
pubchem:743033 | Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2 | 69cdb7a3ab1af640740e8f3285202be33c11f458503b9d53c957050ef5d78de9 | [
"O=C(O)C(Cl)(Cl)Cl",
"CCCCC(CC)C(=O)O",
"CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl",
"CC(C)CC(C)CC(O)CC(C)C",
"CN1CCC(N(Cc2cccs2)c2ccccc2)CC1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C... | [
"caafd6ba967acba73e376d3303699b04ea050670bb6560e3f82e15bae668f2f3",
"a5d999932529d58e36136660d21c5e367da598b024a1b76c671ecdb48e885e52",
"4323a734aca2cdc614c1bb4cd0ef4de6b14bb330a7456f4c5b6fc94543c47422",
"419faead7a7aaa5f5cddae56fe58a1bc44005ee321e7b13bebf6710966a1ee8f",
"5398650171c255d04ce89179212be993263... | 1.287003 |
pubchem:743033 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | 45c597abad2c019edbfa7c3d754c50b5d63e2404981fc84d2723a93ec4d90257 | [
"O=C(O)C(Cl)(Cl)Cl",
"CCCCC(CC)C(=O)O",
"CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl",
"CC(C)CC(C)CC(O)CC(C)C",
"CN1CCC(N(Cc2cccs2)c2ccccc2)CC1",
"CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C... | [
"caafd6ba967acba73e376d3303699b04ea050670bb6560e3f82e15bae668f2f3",
"a5d999932529d58e36136660d21c5e367da598b024a1b76c671ecdb48e885e52",
"4323a734aca2cdc614c1bb4cd0ef4de6b14bb330a7456f4c5b6fc94543c47422",
"419faead7a7aaa5f5cddae56fe58a1bc44005ee321e7b13bebf6710966a1ee8f",
"5398650171c255d04ce89179212be993263... | 1.285414 |
pubchem:743033 | CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | 45c597abad2c019edbfa7c3d754c50b5d63e2404981fc84d2723a93ec4d90257 | [
"CCCCCCNCCCCCC",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"Nc1c[n+](N2CCOCC2)no1",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"da70315b1f6968c6987b387c5c591d3ceeb572e8720ca79e5a6e483aea6420dc",
"c2a1ce1bda9acfc77a75d4309909873c0861bcd56e76ef4411debeec70e52a89",
"a17b81ede93baf98f52b114182354a04e11354eeb0eec12706d9dc98deab8e0a",
"f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8",
"1161ec04d80539106d6a15a351e7c7203d5... | 1.285414 |
pubchem:743033 | CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | ba90eac9a1f9f1afe7648afbede466a28b965c5805f7ae84dc33663526004807 | [
"CCCCCCNCCCCCC",
"CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C",
"CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O",
"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N",
"CC(C)CC(C)CC(C)CC(C)COC(=O)c1ccccc1C(=O)OCC(C)CC(C)CC(C)CC(C)C",
"Nc1c[n+](N2CCOCC2)no1",
"CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1"
] | [
"da70315b1f6968c6987b387c5c591d3ceeb572e8720ca79e5a6e483aea6420dc",
"c2a1ce1bda9acfc77a75d4309909873c0861bcd56e76ef4411debeec70e52a89",
"a17b81ede93baf98f52b114182354a04e11354eeb0eec12706d9dc98deab8e0a",
"f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8",
"1161ec04d80539106d6a15a351e7c7203d5... | 1.285336 |
pubchem:743033 | CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | ba90eac9a1f9f1afe7648afbede466a28b965c5805f7ae84dc33663526004807 | [
"O=C(O)c1ccc(Cl)cc1Cl",
"C=C(C)C(=O)OC(C)C",
"COC(O)=c1cc(O)c(=C(O)OC)cc1O",
"CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1",
"O=[N+]([O-])C(CO)(CO)CO",
"CCOc1ccc(S(=O)(=O)O)c2cccnc12",
"OCCNCc1ccccc1"
] | [
"541b4faa6612429ee9778e33d41f6f19dbd80c011c62e7f2728881a1d07f42d4",
"98e9fff2786d0e4e8620383054bf896659a54a06c82201006b8b9513e1ae0bd1",
"4d537145fce34008da283630d8b9148f07da67a0780796b56423b0248daa57a9",
"e72ffddeaad59118dff402910f05b40da04a557ad4a6e69602a1ca34b61179a6",
"4866f47fe52defd4d7f0c95c54ef52b698a... | 1.285336 |
pubchem:743046 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"COc1ccccc1-c1ccc(C2[C@@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)C[C@H]2N3)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccccc1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(... | [
"a4d8a3f4eb77f7695eaf8d8a3754f20afe0326154f577c39464c3f553ecfc0e8",
"079de959b2a824f96b549fa15de24533126b354d9974e88df41a60180f7d777a",
"b56e8dde25bad2c6550beba3655d081d86c54f6c41537d5894b7519a99be0dc0",
"a56a3dd331948546d6201207ff470c1bff5ca08e5dd3a05a0c5412b0efa928d6",
"4f63a6cd40843a65117f901f39183149fb8... | 1.304359 |
pubchem:743046 | CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 | f8388b971fbeb2da88b587f4d8b0e045f7a2fc15f218c263e254a8e7babaad66 | [
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"COc... | [
"423ccd689692298ad4431d491ee5c317581b0987fc0cbe29eaa6cff4c942a6db",
"75a66f48d93325da41592d5125b9597b34e1414a82316c9366154e841328a754",
"017e880336bfeb58c1a9e39c728545f184d2d4b77c65cf7014f7438939069e5c",
"faeaf51459a5a2735a30e3533e9484556fbed8078788e5b695f5dc94095ce2a1",
"dcf0a1ca033254b5f5869e4c7c3ad9befc5... | 1.304359 |
pubchem:743046 | Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 79fa9f3e7e22ac14c8362ba3dabdb725bc088d8bd7027c43824c293cda9a02b1 | [
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"COc... | [
"423ccd689692298ad4431d491ee5c317581b0987fc0cbe29eaa6cff4c942a6db",
"75a66f48d93325da41592d5125b9597b34e1414a82316c9366154e841328a754",
"017e880336bfeb58c1a9e39c728545f184d2d4b77c65cf7014f7438939069e5c",
"faeaf51459a5a2735a30e3533e9484556fbed8078788e5b695f5dc94095ce2a1",
"dcf0a1ca033254b5f5869e4c7c3ad9befc5... | 1.302834 |
pubchem:743046 | Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | 79fa9f3e7e22ac14c8362ba3dabdb725bc088d8bd7027c43824c293cda9a02b1 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"COc1ccc(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",
"COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1",
"COc1ccccc1NC(=O)N1CCCCN2[C@@H](C... | [
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"495f71557d5da0c5ff27058529b79e63e7c870586c2cfe556c3c1e410ae3bf30",
"743f90a4f07d71236d51c6c784d2e6bb55a9ac1565fb9d36c0f1985636092859",
"aa880fbf7ff47dda9d25ef8ee8bbdd1053446b33d9f56d54064c5d6eba5a571a",
"584b9a540f0b09a58b82e14adb477db9371... | 1.302834 |
pubchem:743046 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 | dd8f5c941aea50f6cee8cccecb6235e7a9a30afcb991ad61ea1a541496feade3 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c2cccs2)cc1",
"COc1ccc(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",
"COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)c1",
"COc1ccccc1NC(=O)N1CCCCN2[C@@H](C... | [
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"495f71557d5da0c5ff27058529b79e63e7c870586c2cfe556c3c1e410ae3bf30",
"743f90a4f07d71236d51c6c784d2e6bb55a9ac1565fb9d36c0f1985636092859",
"aa880fbf7ff47dda9d25ef8ee8bbdd1053446b33d9f56d54064c5d6eba5a571a",
"584b9a540f0b09a58b82e14adb477db9371... | 1.302834 |
pubchem:743046 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1 | dd8f5c941aea50f6cee8cccecb6235e7a9a30afcb991ad61ea1a541496feade3 | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(C[C@@H]1CC[C@@H... | [
"69669872d71817aa8e8c3786bccf5bc697fb383b7baddfe30628c4221fc486e9",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"940a15553614c6d88ebefdb442705564e6812cf254bd7e241381d9104c0e5356",
"235642f460c9f6be02e599a54d15920fa5d9b321b29c54386accebdd68582afa",
"c5b59bef35a13ad57d2b5d57c9daf8e228a... | 1.302834 |
pubchem:743046 | Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C | 176312e59e937bd015a06e03b307dd198c1465cf5e7385688b54ce9194cbf832 | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"O=C(C[C@@H]1CC[C@@H... | [
"69669872d71817aa8e8c3786bccf5bc697fb383b7baddfe30628c4221fc486e9",
"cd3276a3161a949ebbb8b8db72d0eeb74a4ef5c3ad84fd2a68b498284e836dab",
"940a15553614c6d88ebefdb442705564e6812cf254bd7e241381d9104c0e5356",
"235642f460c9f6be02e599a54d15920fa5d9b321b29c54386accebdd68582afa",
"c5b59bef35a13ad57d2b5d57c9daf8e228a... | 1.302834 |
pubchem:743046 | Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C | 176312e59e937bd015a06e03b307dd198c1465cf5e7385688b54ce9194cbf832 | [
"COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]1CO2",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"COc1cc... | [
"9340dbed0998f1da569ef6825b03a39d37fe1fa71fcf4cf3166cc4a8a139451f",
"3774f2acf98be9625bcde83ae7dff56b389bd4ced8f8ef1a1572e44dc223f9c7",
"bb670e3a31d32a1a7982d4736cd7914f8e10f2bb6877fcdfc4388eb3ec669f37",
"53097f4528d32d113a23522cadcb87c0e0a25d71204d700e21547eb584dd7477",
"ed5d26e5f3ef67bcb62f08d59a3a4b2dc1c... | 1.302834 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O | 78a3a32899f1173f27cdf1ee4ec1dd89c01e525a231f35c620582219fe8de09e | [
"COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]1CO2",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"COc1cc... | [
"9340dbed0998f1da569ef6825b03a39d37fe1fa71fcf4cf3166cc4a8a139451f",
"3774f2acf98be9625bcde83ae7dff56b389bd4ced8f8ef1a1572e44dc223f9c7",
"bb670e3a31d32a1a7982d4736cd7914f8e10f2bb6877fcdfc4388eb3ec669f37",
"53097f4528d32d113a23522cadcb87c0e0a25d71204d700e21547eb584dd7477",
"ed5d26e5f3ef67bcb62f08d59a3a4b2dc1c... | 1.302834 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O | 78a3a32899f1173f27cdf1ee4ec1dd89c01e525a231f35c620582219fe8de09e | [
"CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1",
"O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)N=c3ccc(=C4CCCCC4)cc3[C@@H]21",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=... | [
"5dd34d0fb1ea5ccc2721e2a3b1dea0e536faa8b87be5d00a76f059f2a9e48fd9",
"38c78a409322507ef3585cda96b336a1cf2d81355b0263dd6876592403cb30cc",
"a711096db4292a95acf0c35d34f18f4ea0e31caf7715339fe54c682636512a4c",
"19c968398d248b565be1f0587c3e203c944eb2a7b157738d77197eef3dcc995b",
"a274a004dcde7bda65d121cc2396ca0f9f8... | 1.302834 |
pubchem:743046 | Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1 | 113091c266ebea8e84dd6154a8399fd3671a6189b94d7c15a7c2801c009ff7dc | [
"CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1",
"O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)N=c3ccc(=C4CCCCC4)cc3[C@@H]21",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=... | [
"5dd34d0fb1ea5ccc2721e2a3b1dea0e536faa8b87be5d00a76f059f2a9e48fd9",
"38c78a409322507ef3585cda96b336a1cf2d81355b0263dd6876592403cb30cc",
"a711096db4292a95acf0c35d34f18f4ea0e31caf7715339fe54c682636512a4c",
"19c968398d248b565be1f0587c3e203c944eb2a7b157738d77197eef3dcc995b",
"a274a004dcde7bda65d121cc2396ca0f9f8... | 1.302834 |
pubchem:743046 | Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc4c(c2)OCO4)OCCCC[C@@H](C)O3)cc1 | 113091c266ebea8e84dd6154a8399fd3671a6189b94d7c15a7c2801c009ff7dc | [
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"Cc1cccc(-c2ccc(C3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)c1",
"C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CN([C@@H... | [
"8a704ef2b11705c3333722a5ea5650c6bdc22865a484cc346ebd423450190c2d",
"2a06692c1a4d43f3adc42d100983e0950ee52931fa82da7cd2e1ecc2a12f9541",
"3283a3e65c46673e0b534debdd6d0a6514aefb52191574ceb2d7493b953d4471",
"93d441fd926eff15330047aba4e319e6bc663e2ea6dfd1955fbd2cdb985f1697",
"de724a4a5b0d116a8b24f157bc7d0fc3d3f... | 1.302834 |
pubchem:743046 | COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1 | d948aaccc3f0de612724d6edcd3c988185a750816093e9b56fe7cc6195e755c1 | [
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1",
"Cc1cccc(-c2ccc(C3[C@@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@H]3N4)cc2)c1",
"C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CN([C@@H... | [
"8a704ef2b11705c3333722a5ea5650c6bdc22865a484cc346ebd423450190c2d",
"2a06692c1a4d43f3adc42d100983e0950ee52931fa82da7cd2e1ecc2a12f9541",
"3283a3e65c46673e0b534debdd6d0a6514aefb52191574ceb2d7493b953d4471",
"93d441fd926eff15330047aba4e319e6bc663e2ea6dfd1955fbd2cdb985f1697",
"de724a4a5b0d116a8b24f157bc7d0fc3d3f... | 1.301154 |
pubchem:743046 | COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1 | d948aaccc3f0de612724d6edcd3c988185a750816093e9b56fe7cc6195e755c1 | [
"C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1",
"... | [
"572c30b412c8147dd63bbae0279da307d0f6c164ecb56c83fe88fa7856676796",
"ea3913e91b3e2b3edd5b1f409e8a61e531827c2078bd8e28455ce4ab62354121",
"f3104e66186b14b1781b1598911ad15c0e9b97455acaa927b66035edc2599e80",
"e11d2b1548db0cf827404e3d89c11db0dd6d9af31a9942060c2daa6373140bd0",
"1df45d189facd5a605c6c16956add246558... | 1.301154 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 | 3a11da04b5468ab4b8d14948d6dc095bdf09e500d6d14d39fa1838f1a295a627 | [
"C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1",
"... | [
"572c30b412c8147dd63bbae0279da307d0f6c164ecb56c83fe88fa7856676796",
"ea3913e91b3e2b3edd5b1f409e8a61e531827c2078bd8e28455ce4ab62354121",
"f3104e66186b14b1781b1598911ad15c0e9b97455acaa927b66035edc2599e80",
"e11d2b1548db0cf827404e3d89c11db0dd6d9af31a9942060c2daa6373140bd0",
"1df45d189facd5a605c6c16956add246558... | 1.300957 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 | 3a11da04b5468ab4b8d14948d6dc095bdf09e500d6d14d39fa1838f1a295a627 | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1",
"COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1",
"Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"C[C@@H]1CCCCO[... | [
"2a93df2005575060de5b6e586b2f93583a7886fbeefe36f57a2cd77ce370fc88",
"0ef5331fd028c7a87f6e96650c3a0ff1d7634934272ffe44b66393151f8c2832",
"86b327b578d26d4f36ef134590cfd13814925bd4ba4862dabec9128e07c33353",
"fef53dc00617c256cabc2dc63cd4d9f1ea0a8bbc162b62e553927b275dc793e4",
"307bbb3de205e44c04dc19b06a087444c80... | 1.300957 |
pubchem:743046 | COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Cc4ccccn4)[C@@H](CO)O3)nn2)cc1 | 529682902c6ff9903fc7648d407433545e241a285c23eaddf92ed5b050ccc11f | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1",
"COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1",
"Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"C[C@@H]1CCCCO[... | [
"2a93df2005575060de5b6e586b2f93583a7886fbeefe36f57a2cd77ce370fc88",
"0ef5331fd028c7a87f6e96650c3a0ff1d7634934272ffe44b66393151f8c2832",
"86b327b578d26d4f36ef134590cfd13814925bd4ba4862dabec9128e07c33353",
"fef53dc00617c256cabc2dc63cd4d9f1ea0a8bbc162b62e553927b275dc793e4",
"307bbb3de205e44c04dc19b06a087444c80... | 1.300056 |
pubchem:743046 | COc1ccc(-c2cn(CC[C@H]3CC[C@@H](NC(=O)Cc4ccccn4)[C@@H](CO)O3)nn2)cc1 | 529682902c6ff9903fc7648d407433545e241a285c23eaddf92ed5b050ccc11f | [
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1",
"CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=... | [
"a888dac3d6696d82f9104b9d0d8f4a05ec256a7f525e098d7faef61551b7c2ee",
"41e0c28ee0f33470ce610edaced46b0b2b99f2fa538aff86784aeea0bb0850c2",
"76bcd00bb6238c4e5eaec4f85624e6dd23f62307a54e9c659e5446c8a1c66ab2",
"97687f5ede609794fb32ae1b5d26aca85ca92ec854130f502653c00283de2a8f",
"cc244200204813d73b3ee34ae95b297e008... | 1.300056 |
pubchem:743046 | O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 | 6f2a9ef76ebad52f30046a7f77d7c02b44728e1c01aea0e1ee720e7184667564 | [
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1",
"O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1)NCCc1ccccc1",
"CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cc(F)cc2s1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=... | [
"a888dac3d6696d82f9104b9d0d8f4a05ec256a7f525e098d7faef61551b7c2ee",
"41e0c28ee0f33470ce610edaced46b0b2b99f2fa538aff86784aeea0bb0850c2",
"76bcd00bb6238c4e5eaec4f85624e6dd23f62307a54e9c659e5446c8a1c66ab2",
"97687f5ede609794fb32ae1b5d26aca85ca92ec854130f502653c00283de2a8f",
"cc244200204813d73b3ee34ae95b297e008... | 1.299649 |
pubchem:743046 | O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 | 6f2a9ef76ebad52f30046a7f77d7c02b44728e1c01aea0e1ee720e7184667564 | [
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl",
"CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1",
"C[C@@H]1... | [
"e55eff8db0f36c397b1a797c267ae5b78f3e1af17c5faa5cbc8a81ca3d27e7ac",
"78f739cf924e32b77b3b3a70a5d773cf42723b7aa2545f330ef9c9e3a8462f11",
"636a6db20083fe570c032f0034cdf76c9129f09871f0c3314d26ee2628c080b2",
"2e07ce943bbd74870455042f348ec9c707d49739703f8a840b51c5536f28eebd",
"76482655b2c7443404147494703c83a5bdf... | 1.299649 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | 413f171862992532cdbbd17834b42f70f9d2cfb00636617ce9c05da0ce888d95 | [
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O1)NCc1ccccc1Cl",
"CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2c(F)cccc2s1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)c1",
"C[C@@H]1... | [
"e55eff8db0f36c397b1a797c267ae5b78f3e1af17c5faa5cbc8a81ca3d27e7ac",
"78f739cf924e32b77b3b3a70a5d773cf42723b7aa2545f330ef9c9e3a8462f11",
"636a6db20083fe570c032f0034cdf76c9129f09871f0c3314d26ee2628c080b2",
"2e07ce943bbd74870455042f348ec9c707d49739703f8a840b51c5536f28eebd",
"76482655b2c7443404147494703c83a5bdf... | 1.298003 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | 413f171862992532cdbbd17834b42f70f9d2cfb00636617ce9c05da0ce888d95 | [
"COc1ccc(NC(=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",
"Cc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](... | [
"06ff36b37a0ba45f2454f980093cdb6de4440209f4618deda08d8427d3c53d16",
"e06b2d9e33c3471c1b71aca4f4a792cd0935bc692b0b42aac7c279af814d2332",
"758523846738548dfabc994afe046fbed2724a7d23b60c28f2d15a232a12a49c",
"a136f98221884b6a732e0f23468f9c8a389a720a256a81e7e84df7725f7ed5f4",
"ee90bbfdd7b12b4344bb56552bb49b99ea3... | 1.298003 |
pubchem:743046 | CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)NC[C@H]1C | e32f9973d40873d3c5ccf93b4d7a3a07114cb1df5404a1e0aeee0245a3248a6c | [
"COc1ccc(NC(=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",
"Cc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](... | [
"06ff36b37a0ba45f2454f980093cdb6de4440209f4618deda08d8427d3c53d16",
"e06b2d9e33c3471c1b71aca4f4a792cd0935bc692b0b42aac7c279af814d2332",
"758523846738548dfabc994afe046fbed2724a7d23b60c28f2d15a232a12a49c",
"a136f98221884b6a732e0f23468f9c8a389a720a256a81e7e84df7725f7ed5f4",
"ee90bbfdd7b12b4344bb56552bb49b99ea3... | 1.295317 |
pubchem:743046 | CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)NC[C@H]1C | e32f9973d40873d3c5ccf93b4d7a3a07114cb1df5404a1e0aeee0245a3248a6c | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C... | [
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"700c066b603d7df204571e25056ea1a70c67819f702e50e2de99a72064566fc6",
"db203f96d8d85d1847972ffb9e972a689f70f8921173a7a4e65fcc0a8e3893ab",
"80019e4ebc8cfa22ae6a2b8e379287f06f574ceb723adb9adb29a5734dcaf319",
"0f6d9f17e44cdd0ed36ea277caaf744d69b... | 1.295317 |
pubchem:743046 | C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 | 25a9f4d82a0b67d2051dae110ccddc471031951d9c4ec4ea5db4c532f9651e92 | [
"O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C... | [
"11da008763c348f4fbea7601275e579f77cfbb4f2d8a70803e1131158f57ff8e",
"700c066b603d7df204571e25056ea1a70c67819f702e50e2de99a72064566fc6",
"db203f96d8d85d1847972ffb9e972a689f70f8921173a7a4e65fcc0a8e3893ab",
"80019e4ebc8cfa22ae6a2b8e379287f06f574ceb723adb9adb29a5734dcaf319",
"0f6d9f17e44cdd0ed36ea277caaf744d69b... | 1.292579 |
pubchem:743046 | C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 | 25a9f4d82a0b67d2051dae110ccddc471031951d9c4ec4ea5db4c532f9651e92 | [
"COc1cccc(S(=O)(=O)N2C[C@@H]3N[C@H](C2)C3c2ccc(/C=C/c3ccccc3)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(... | [
"b13b39642d48bb0c9bd8e47a46f6678fd1dae0c795cb8825ff87d085c54f426c",
"ef3d659a662feddc7aae403589a19b04bdcda535f2722a758c11de39107c49d4",
"ab1c538e82ae9c1a2b8a63f10e658235a0233b40e7531a310fa469e9bf45cb73",
"726a4d0b296f926e64db2539c17e7e3a42f6efd21f22a67ba1d03014660a643d",
"77cec51d1426dfc23ad014c48bdf864418a... | 1.292579 |
pubchem:743046 | COc1ccccc1C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 | 386b500854b51bea7759a87f86a41978ef712f316401820e9e5a17a9b2226d21 | [
"COc1cccc(S(=O)(=O)N2C[C@@H]3N[C@H](C2)C3c2ccc(/C=C/c3ccccc3)cc2)c1",
"CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@H]23)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(... | [
"b13b39642d48bb0c9bd8e47a46f6678fd1dae0c795cb8825ff87d085c54f426c",
"ef3d659a662feddc7aae403589a19b04bdcda535f2722a758c11de39107c49d4",
"ab1c538e82ae9c1a2b8a63f10e658235a0233b40e7531a310fa469e9bf45cb73",
"726a4d0b296f926e64db2539c17e7e3a42f6efd21f22a67ba1d03014660a643d",
"77cec51d1426dfc23ad014c48bdf864418a... | 1.288538 |
pubchem:743046 | COc1ccccc1C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CC3)[C@H]2CO)cc1 | 386b500854b51bea7759a87f86a41978ef712f316401820e9e5a17a9b2226d21 | [
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[C@H](C... | [
"161e26fdd4a5ca553f056f1d939ae24847cc4b7a8a8175308c0ff361f47f973e",
"60c1d7f4c6c76cf6777f022e4b882707bc2ee7cde123746bcaf91cf60223b087",
"506fb092bd734dc3abdca31707d26da5af6bac40c549348eea1d874490228144",
"865ebbddb44864e2d5f97b37f6eae1423711b763840302cc367d7a685b66c891",
"9e54bfe27384e9b2b1e5ba78a710c66d06b... | 1.288538 |
pubchem:743046 | Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 | 86d48e0da4a46cc5794a1d7ab9820a31f4c4bc6371f003fa6bd368166c9b316e | [
"C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1",
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1",
"C[C@H](C... | [
"161e26fdd4a5ca553f056f1d939ae24847cc4b7a8a8175308c0ff361f47f973e",
"60c1d7f4c6c76cf6777f022e4b882707bc2ee7cde123746bcaf91cf60223b087",
"506fb092bd734dc3abdca31707d26da5af6bac40c549348eea1d874490228144",
"865ebbddb44864e2d5f97b37f6eae1423711b763840302cc367d7a685b66c891",
"9e54bfe27384e9b2b1e5ba78a710c66d06b... | 1.288271 |
pubchem:743046 | Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21 | 86d48e0da4a46cc5794a1d7ab9820a31f4c4bc6371f003fa6bd368166c9b316e | [
"Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1",
"CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c... | [
"7fab263b7d1cc316e83a601c44594fda9f9c742d6afdd186a295fbeaec5abe34",
"01e3382c36f16e9edee670ba9af610e3f3a674da31cc5c548794b9406d699b03",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"77cefe61eb48e26d7b2a45b282034194a94e7e9de8b416cc2e47293eb290027b",
"9b6fa296dd66a225a5a27c4e2436b21e13a... | 1.288271 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | be25b436f93c3835efb8618a7f43a7b1f55b45a02d9893545599fda0104d677b | [
"Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)Nc5cccc(F)c5)C[C@@H]34)cc2)cc1",
"CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CCC(=O)N(CCO)c1ccccc1",
"C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c... | [
"7fab263b7d1cc316e83a601c44594fda9f9c742d6afdd186a295fbeaec5abe34",
"01e3382c36f16e9edee670ba9af610e3f3a674da31cc5c548794b9406d699b03",
"4127bc6214903687d7eabfa5b0cb636d80b21e464bcc8b9c693439c320a6a144",
"77cefe61eb48e26d7b2a45b282034194a94e7e9de8b416cc2e47293eb290027b",
"9b6fa296dd66a225a5a27c4e2436b21e13a... | 1.287211 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | be25b436f93c3835efb8618a7f43a7b1f55b45a02d9893545599fda0104d677b | [
"O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1",
"CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(... | [
"b68127ff901a554e3b9dbdb8f1369f3fa03465efe77e70fd62be6a723c84734e",
"1a55b1e29c28991b21b09f4fd8b7e6ddffd1d37d347a51a715f0ec2f0603e170",
"63e20d36ec263e611ff823d86ecbdcf2348db59620f4ded7104547e384a70572",
"5fa5a3f213fd1f799a92184b8003582c1606b7d80db41ad0ce7831e4da335f17",
"ed327e5b564e2abb7a93242c5b75551cfd6... | 1.287211 |
pubchem:743046 | C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1 | b905858af654c8be1152a6a91a9f04b1c7be8722db83fc5383b75bcb851b5873 | [
"O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCCc1ccccc1",
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1",
"CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(... | [
"b68127ff901a554e3b9dbdb8f1369f3fa03465efe77e70fd62be6a723c84734e",
"1a55b1e29c28991b21b09f4fd8b7e6ddffd1d37d347a51a715f0ec2f0603e170",
"63e20d36ec263e611ff823d86ecbdcf2348db59620f4ded7104547e384a70572",
"5fa5a3f213fd1f799a92184b8003582c1606b7d80db41ad0ce7831e4da335f17",
"ed327e5b564e2abb7a93242c5b75551cfd6... | 1.283879 |
pubchem:743046 | C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1 | b905858af654c8be1152a6a91a9f04b1c7be8722db83fc5383b75bcb851b5873 | [
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O",
"N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1",
"O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O... | [
"f3423899148b5d7bbc90436ce19aaf15c8c83c5fcdb2a8807d8d9479ad906e89",
"f8e59c8de7a75d2ae7e0d5c759a0895f6a969d72e484e69c6cb4186f42c3eadd",
"99b78f855de17fc4a5678a3f5971b67f45ba134f6447430a5ac56629edb4db3a",
"1709ac32a1dc402b0b194d2c73ffed1dea0ff2ad8eef2b83b3ca0160c26f0378",
"ca3170de996414eb96f469f35e3aed0b5b6... | 1.283879 |
pubchem:743046 | CN1C(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCCC3)CC[C@@H]21 | e109343f0786ea0dde341ed166bc501a6314127932b41e30c55cc413bc361afe | [
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O",
"N#C[C@H]1[C@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1",
"O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O... | [
"f3423899148b5d7bbc90436ce19aaf15c8c83c5fcdb2a8807d8d9479ad906e89",
"f8e59c8de7a75d2ae7e0d5c759a0895f6a969d72e484e69c6cb4186f42c3eadd",
"99b78f855de17fc4a5678a3f5971b67f45ba134f6447430a5ac56629edb4db3a",
"1709ac32a1dc402b0b194d2c73ffed1dea0ff2ad8eef2b83b3ca0160c26f0378",
"ca3170de996414eb96f469f35e3aed0b5b6... | 1.280815 |
pubchem:743046 | CN1C(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCCC3)CC[C@@H]21 | e109343f0786ea0dde341ed166bc501a6314127932b41e30c55cc413bc361afe | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1",
"Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)... | [
"a1c921d6b1a99a930ae52f93c1d310e1e7fcc1a1cb42dbd41f2220836fdb5a9a",
"59f7acfa2f453c51b7eebbf8f2dd08fbf01a6875b0f5e4a4e9e14e16d2b6fddc",
"9f6e2876f23641da3519fc534e2c556c734759126abe1a84a3bb07b45ff6ad60",
"85b6abb4c33e4ebede61897cd03e79458f643cebcedc8f9c6498d001fdaa2ad5",
"59c420290026694722215e903e2c93af5c7... | 1.280815 |
pubchem:743046 | CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2 | ab431cd4d68b8b2b3ff2271248fadddabc65c171ee9422f54ff959142193d3dd | [
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1",
"Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)... | [
"a1c921d6b1a99a930ae52f93c1d310e1e7fcc1a1cb42dbd41f2220836fdb5a9a",
"59f7acfa2f453c51b7eebbf8f2dd08fbf01a6875b0f5e4a4e9e14e16d2b6fddc",
"9f6e2876f23641da3519fc534e2c556c734759126abe1a84a3bb07b45ff6ad60",
"85b6abb4c33e4ebede61897cd03e79458f643cebcedc8f9c6498d001fdaa2ad5",
"59c420290026694722215e903e2c93af5c7... | 1.278989 |
pubchem:743046 | CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2 | ab431cd4d68b8b2b3ff2271248fadddabc65c171ee9422f54ff959142193d3dd | [
"Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O",
"COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H... | [
"7c636e04b62937b9a6605cc38c8b181fa510f1fb7b725a9fc6c6f170ab8ff1a0",
"42f121fac88f159e6cfd38a0b80c03aa89a70d3d1dd26edf63540d6aff6baec9",
"5b0a55bb413f72b635b20c0d5669bcef36ca6599e510393c806430ba27201c16",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"4ed0b9055b00fefb6e6c6d9ba986238992d... | 1.278989 |
pubchem:743046 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 | 32b049e091923184793ac334c9a3a311753f9842e126e5d93b05f3c9e6efe7d1 | [
"Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)cc1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O",
"COc1ccc(NC(=O)N2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(/C=C/c5ccccc5)cc4)[C@@H]3C2)cc1",
"N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H... | [
"7c636e04b62937b9a6605cc38c8b181fa510f1fb7b725a9fc6c6f170ab8ff1a0",
"42f121fac88f159e6cfd38a0b80c03aa89a70d3d1dd26edf63540d6aff6baec9",
"5b0a55bb413f72b635b20c0d5669bcef36ca6599e510393c806430ba27201c16",
"c3f6031d455d432451140e6d462cb2803a94d30c75c37c300b6a2cdbab8b99d1",
"4ed0b9055b00fefb6e6c6d9ba986238992d... | 1.27756 |
pubchem:743046 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 | 32b049e091923184793ac334c9a3a311753f9842e126e5d93b05f3c9e6efe7d1 | [
"Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3... | [
"28482ce74931035785dc4577e347b2f1dd5c73131b56d68b42a565c15066287a",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"74c4d8eb06e7af13ab75eca78813ba739a1686e1aa13931b98efaf599bb538c9",
"5ba0460e3c28230fa86d079581caf1c8b519b346e001d9c93501804aba8c29b2",
"87bba3046fa44b79dd620e8f2a1c72d6c71... | 1.27756 |
pubchem:743046 | COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)N3C)cc1 | bee0a4efc488052326c9fe59cddce62746567ae9888530a52aedd4be57209375 | [
"Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2",
"CC(C)(C)c1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1",
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3... | [
"28482ce74931035785dc4577e347b2f1dd5c73131b56d68b42a565c15066287a",
"a10e0901b33037041aed73d53eacb028bdac41fec7ead133b0d667432c2117bd",
"74c4d8eb06e7af13ab75eca78813ba739a1686e1aa13931b98efaf599bb538c9",
"5ba0460e3c28230fa86d079581caf1c8b519b346e001d9c93501804aba8c29b2",
"87bba3046fa44b79dd620e8f2a1c72d6c71... | 1.277272 |
pubchem:743046 | COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)N3C)cc1 | bee0a4efc488052326c9fe59cddce62746567ae9888530a52aedd4be57209375 | [
"N#Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)c5ccc6c(c5)OCO6)C[C@H]3N4)cc2)cc1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1",
"COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC(C)C)cc4)[C@H]3C2)cc1",
"O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@... | [
"0be3c332876b4cb426f8da08661f11a04058a0e00bd24d6dfc0dd10870ebe99b",
"86063940f1906b1f94310f4afc63837824beaa5972dd0bbf4bf64c6e67754643",
"bb87f1566700fdbb0cb1cb9a07736478e3799ed3622cdd05e310308b952efc82",
"2b0f0213735c93e5fe0a52d4a7c4fc8617c5c1a4d3e38b810230b327e55c1d32",
"dee705b2ef039b0b50a7ebd7f4aa4871aaf... | 1.277272 |
pubchem:743046 | Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | db6af2c107df0432d60782214072ecf0e102739e08b6c5a9eab4297d2feba761 | [
"N#Cc1ccc(-c2ccc(C3[C@@H]4CN(C(=O)c5ccc6c(c5)OCO6)C[C@H]3N4)cc2)cc1",
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)O3)cc1",
"COc1ccc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC(C)C)cc4)[C@H]3C2)cc1",
"O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@... | [
"0be3c332876b4cb426f8da08661f11a04058a0e00bd24d6dfc0dd10870ebe99b",
"86063940f1906b1f94310f4afc63837824beaa5972dd0bbf4bf64c6e67754643",
"bb87f1566700fdbb0cb1cb9a07736478e3799ed3622cdd05e310308b952efc82",
"2b0f0213735c93e5fe0a52d4a7c4fc8617c5c1a4d3e38b810230b327e55c1d32",
"dee705b2ef039b0b50a7ebd7f4aa4871aaf... | 1.272871 |
pubchem:743046 | Cc1cccc(C)c1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | db6af2c107df0432d60782214072ecf0e102739e08b6c5a9eab4297d2feba761 | [
"COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1",
"CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H... | [
"83bf6dd8c8f9457669edb6dd2144a147983e35a589d50bcbe633ec1a901d0adc",
"bf5f4122eef1cc56c2497eef3c611b52672d7318d1a2d953f7adfbdbad4cde7d",
"2a61ce5e47a2f4b1e975b72fea8de34c962131f62b077f6b08fd76311992d27d",
"b50f51143adfb32defc57ae2a59317fe3a5da1b96cca7e40fd712ce7551ba958",
"0600f84dd7f602044d9df82b1c5ab4f5513... | 1.272871 |
pubchem:743046 | CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O | 951503302575e5ffa62fda3f26099b358d62936e5809a3d5f27ee24b1d59576c | [
"COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccc(OC)cc2)[C@@H](CO)N3C)cc1",
"CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H... | [
"83bf6dd8c8f9457669edb6dd2144a147983e35a589d50bcbe633ec1a901d0adc",
"bf5f4122eef1cc56c2497eef3c611b52672d7318d1a2d953f7adfbdbad4cde7d",
"2a61ce5e47a2f4b1e975b72fea8de34c962131f62b077f6b08fd76311992d27d",
"b50f51143adfb32defc57ae2a59317fe3a5da1b96cca7e40fd712ce7551ba958",
"0600f84dd7f602044d9df82b1c5ab4f5513... | 1.272387 |
pubchem:743046 | CCCCC(=O)NC(c1ccccc1)c1ccc2cccnc2c1O | 951503302575e5ffa62fda3f26099b358d62936e5809a3d5f27ee24b1d59576c | [
"C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"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",
"C[... | [
"d2f77ca0e0d99c0e093e583bbd69453ae4e9d189dc07634bf1b80a83f3a1c342",
"d75b8b80a0d27142323951acc258a8f43061637713710bf17460b91c7f75d523",
"52dfa0c82263b6cb05508ec43dac82a0778f5533fe2da6d79877a353297fdbd6",
"1c6e8a67fbdc2c7570e1fa67a403d16c6b3cdfc3460260fbe19d0d87e98ab7af",
"30ddae0e8197a7a8e946e0210986efa28a6... | 1.272387 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 | 07c0344b5bf0d923d5dbf4cfe5f7aca4cbc45cfd727a1c79787f8922fce78848 | [
"C[C@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1",
"C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1",
"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",
"C[... | [
"d2f77ca0e0d99c0e093e583bbd69453ae4e9d189dc07634bf1b80a83f3a1c342",
"d75b8b80a0d27142323951acc258a8f43061637713710bf17460b91c7f75d523",
"52dfa0c82263b6cb05508ec43dac82a0778f5533fe2da6d79877a353297fdbd6",
"1c6e8a67fbdc2c7570e1fa67a403d16c6b3cdfc3460260fbe19d0d87e98ab7af",
"30ddae0e8197a7a8e946e0210986efa28a6... | 1.268795 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 | 07c0344b5bf0d923d5dbf4cfe5f7aca4cbc45cfd727a1c79787f8922fce78848 | [
"O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCC1CCCCC1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O",
"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3... | [
"f3007d6781961eac9f028a55423bcf3a4d6b95a3403fd7dfb929317bba8c8c2e",
"2e4105edb115597a21f4279a4632749933fac0271f18a92566314e6498663fca",
"d35ab56edba619f9bdb0b59a22d3c4dce021542fa18c06d0bff32fec16d18e23",
"5db3e7063571c087c064ec139014e2346e52004570bdb95d97e421c013c1bfda",
"5502724b5353d05a0620899d35d29318715... | 1.268795 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 | 5c29cd60eb4d17c78bf048c2bf1196ab198cedf69217130e19579678036ac18f | [
"O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(F)c2)O1)NCC1CCCCC1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O",
"CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C",
"C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3... | [
"f3007d6781961eac9f028a55423bcf3a4d6b95a3403fd7dfb929317bba8c8c2e",
"2e4105edb115597a21f4279a4632749933fac0271f18a92566314e6498663fca",
"d35ab56edba619f9bdb0b59a22d3c4dce021542fa18c06d0bff32fec16d18e23",
"5db3e7063571c087c064ec139014e2346e52004570bdb95d97e421c013c1bfda",
"5502724b5353d05a0620899d35d29318715... | 1.267575 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 | 5c29cd60eb4d17c78bf048c2bf1196ab198cedf69217130e19579678036ac18f | [
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)CC1CC1",
"O=C(C[C@H]1CC[C@@H]2... | [
"e56da1bb3574ad3f4d2ee6d25f41008d509944536e9fd6318dae07884b37504a",
"d36835f32609594dd46559b569ffd5219d031f4bfaf8127b890eb5458ea1a7bf",
"69e3b7e448501184286deda8d4920f765cae4e6c92438db4182fff2fef27a5e3",
"b80ab20dbcd790a28cef4da135c694d6a2a221e969747fe09b46331b4a58e9a3",
"f2ca8f3dd78efda5f1d12ae25134e9a9481... | 1.267575 |
pubchem:743046 | C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1 | 13ab9dd7718a29f33a7f052e6cc9669bbce2b11283a8e806d87855d49d56fbf1 | [
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)CC1CC1",
"O=C(C[C@H]1CC[C@@H]2... | [
"e56da1bb3574ad3f4d2ee6d25f41008d509944536e9fd6318dae07884b37504a",
"d36835f32609594dd46559b569ffd5219d031f4bfaf8127b890eb5458ea1a7bf",
"69e3b7e448501184286deda8d4920f765cae4e6c92438db4182fff2fef27a5e3",
"b80ab20dbcd790a28cef4da135c694d6a2a221e969747fe09b46331b4a58e9a3",
"f2ca8f3dd78efda5f1d12ae25134e9a9481... | 1.267001 |
pubchem:743046 | C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O1 | 13ab9dd7718a29f33a7f052e6cc9669bbce2b11283a8e806d87855d49d56fbf1 | [
"COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2cc... | [
"790992e3d8c44e78e35408a28ec8075e683a5bce4b231f98061d37de4565553a",
"a790e293b86fa25160caf5c22daac7e0e5e2928f145f320125678dae2d10639d",
"15d3bd2277be917c4a314f6edab8236c605e96a3507543eed8255a74219f15c6",
"422ef1b22ce357d8afddb560608f6bb8e2581cc1a0b9a57ce510908c8ff58942",
"67e3116c7232121150e51f9bafb7a6dff43... | 1.267001 |
pubchem:743046 | COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC | 7903f62eefffca959eb05e5660b8bf90087c05c653458dba68cc3dc251606886 | [
"COc1ccccc1NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@@H]2CO",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O",
"COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)c4ccccn4)[C@H]3C#N)cc2)c1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2cc... | [
"790992e3d8c44e78e35408a28ec8075e683a5bce4b231f98061d37de4565553a",
"a790e293b86fa25160caf5c22daac7e0e5e2928f145f320125678dae2d10639d",
"15d3bd2277be917c4a314f6edab8236c605e96a3507543eed8255a74219f15c6",
"422ef1b22ce357d8afddb560608f6bb8e2581cc1a0b9a57ce510908c8ff58942",
"67e3116c7232121150e51f9bafb7a6dff43... | 1.266405 |
pubchem:743046 | COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2C)cc1OC | 7903f62eefffca959eb05e5660b8bf90087c05c653458dba68cc3dc251606886 | [
"O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl",
"Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1",
"O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1",
"COc1ccccc1-c1ccc(C2[C@@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)C[C@H]2N3)cc1",
"C[C@@... | [
"3cef822afa5ae28271abe84aabc8ccd4bfd66e3cbc34fa7a13b36169978b53fa",
"500c5a901d1d07ad63c21572264162727b3e472995403745dfe4be41f4050d54",
"4991a47948b30f628261661ab0aa4593e21174cf40936aaba1142a837f844046",
"a4d8a3f4eb77f7695eaf8d8a3754f20afe0326154f577c39464c3f553ecfc0e8",
"079de959b2a824f96b549fa15de24533126... | 1.266405 |
pubchem:743046 | COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | 262779d16e5dda285478729b1ec7bcd936d8cd193a07ed6b09d31e58b7b83270 | [
"O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl",
"Cc1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1",
"O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1",
"COc1ccccc1-c1ccc(C2[C@@H]3CN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)C[C@H]2N3)cc1",
"C[C@@... | [
"3cef822afa5ae28271abe84aabc8ccd4bfd66e3cbc34fa7a13b36169978b53fa",
"500c5a901d1d07ad63c21572264162727b3e472995403745dfe4be41f4050d54",
"4991a47948b30f628261661ab0aa4593e21174cf40936aaba1142a837f844046",
"a4d8a3f4eb77f7695eaf8d8a3754f20afe0326154f577c39464c3f553ecfc0e8",
"079de959b2a824f96b549fa15de24533126... | 1.265406 |
pubchem:743046 | COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 | 262779d16e5dda285478729b1ec7bcd936d8cd193a07ed6b09d31e58b7b83270 | [
"Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(... | [
"4f63a6cd40843a65117f901f39183149fb856bae4285dac1b684aa3f9fdd3b2a",
"420321a94c58833e6279613ba2615af0c186a816faa7fc36e793fe1475ca02d9",
"cf0ae5a547db77d1e286b4705c4a9ef3153dee7739a0399deee1bc165d3f9789",
"423ccd689692298ad4431d491ee5c317581b0987fc0cbe29eaa6cff4c942a6db",
"75a66f48d93325da41592d5125b9597b34e... | 1.265406 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 | 6f0b64c19c751e00b7f84d373baaceb2c99c578573b4363cecf42223d7b60358 | [
"Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1",
"C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(... | [
"4f63a6cd40843a65117f901f39183149fb856bae4285dac1b684aa3f9fdd3b2a",
"420321a94c58833e6279613ba2615af0c186a816faa7fc36e793fe1475ca02d9",
"cf0ae5a547db77d1e286b4705c4a9ef3153dee7739a0399deee1bc165d3f9789",
"423ccd689692298ad4431d491ee5c317581b0987fc0cbe29eaa6cff4c942a6db",
"75a66f48d93325da41592d5125b9597b34e... | 1.26483 |
pubchem:743046 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 | 6f0b64c19c751e00b7f84d373baaceb2c99c578573b4363cecf42223d7b60358 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c... | [
"dcf0a1ca033254b5f5869e4c7c3ad9befc5093fc10df776f177f3ab625232ddd",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"ce7001cad69cead8f5ff44613b3530622f397697e4157ce62e59c5a2689e971a",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"495f71557d5da0c5ff27058529b79e63e7c... | 1.26483 |
pubchem:743046 | Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 | 9ef5adeb1c0590f56f10816e9ffd5d3d1a68f556be61af700eeb3201fff81943 | [
"C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)OCc2cn(nn2)CCCC1=O",
"COc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12",
"C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(-c... | [
"dcf0a1ca033254b5f5869e4c7c3ad9befc5093fc10df776f177f3ab625232ddd",
"6cfebc1e5a7d46cd3a6d549cc8650afe18afae9e951dc92a52c2920b1df8982b",
"ce7001cad69cead8f5ff44613b3530622f397697e4157ce62e59c5a2689e971a",
"3b40afc8d35d3745e2927c562f59c39a2347c16704775135aece644b1d957127",
"495f71557d5da0c5ff27058529b79e63e7c... | 1.263706 |
pubchem:743046 | Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 | 9ef5adeb1c0590f56f10816e9ffd5d3d1a68f556be61af700eeb3201fff81943 | [
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)O3)cc1",
"COc1ccc(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",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc... | [
"584b9a540f0b09a58b82e14adb477db9371e8db0ba0cbb7a9421b9c7845756c4",
"57978146f9a3fa17e025608ff1801f7d5150978fb79aa9de20e7817dc37d7db7",
"2d77543591e1eafc6c7aaf926a76830a73910b3693581db29e48971609b3e46b",
"69669872d71817aa8e8c3786bccf5bc697fb383b7baddfe30628c4221fc486e9",
"cd3276a3161a949ebbb8b8db72d0eeb74a4... | 1.263706 |
pubchem:743046 | Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1 | 672829998f1a5c3333dd8bfdba3823f1b81f4a78f47f499c1747a34296391835 | [
"Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)OCCCC[C@H](C)O3)cc1",
"COc1ccc(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",
"C[C@H]1CCCCO[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc... | [
"584b9a540f0b09a58b82e14adb477db9371e8db0ba0cbb7a9421b9c7845756c4",
"57978146f9a3fa17e025608ff1801f7d5150978fb79aa9de20e7817dc37d7db7",
"2d77543591e1eafc6c7aaf926a76830a73910b3693581db29e48971609b3e46b",
"69669872d71817aa8e8c3786bccf5bc697fb383b7baddfe30628c4221fc486e9",
"cd3276a3161a949ebbb8b8db72d0eeb74a4... | 1.263447 |
pubchem:743046 | Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1 | 672829998f1a5c3333dd8bfdba3823f1b81f4a78f47f499c1747a34296391835 | [
"COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O",
"N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1",
"COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)c(... | [
"c5b59bef35a13ad57d2b5d57c9daf8e228aaf76d3112133386a13ed03cde4435",
"b1dec7f938348b6155fbc993d54cbae12c8974dbde0134c91664c8ebd1f02524",
"f14de4d53f42b745595315f3727eecd303f3552146df5e512f44bc863444c633",
"9340dbed0998f1da569ef6825b03a39d37fe1fa71fcf4cf3166cc4a8a139451f",
"3774f2acf98be9625bcde83ae7dff56b389... | 1.263447 |
pubchem:743046 | CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO | c25aae458ff43049e8634c9e94508133f62d89f746704a93d5f4f9decf5d4807 | [
"COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)c1",
"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C1=O",
"N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)Cc1ccccc1",
"COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCc3ccc(Cl)c(... | [
"c5b59bef35a13ad57d2b5d57c9daf8e228aaf76d3112133386a13ed03cde4435",
"b1dec7f938348b6155fbc993d54cbae12c8974dbde0134c91664c8ebd1f02524",
"f14de4d53f42b745595315f3727eecd303f3552146df5e512f44bc863444c633",
"9340dbed0998f1da569ef6825b03a39d37fe1fa71fcf4cf3166cc4a8a139451f",
"3774f2acf98be9625bcde83ae7dff56b389... | 1.263192 |
pubchem:743046 | CC(C)(C)[S+]([O-])N1Cc2cc(C(=O)NCCCN3CCOCC3)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO | c25aae458ff43049e8634c9e94508133f62d89f746704a93d5f4f9decf5d4807 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O",
"CC1(C)CC(=O)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc2C1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C",
"C[C@H]1C... | [
"ed5d26e5f3ef67bcb62f08d59a3a4b2dc1cab3d9f868c6c9b999d21c54fdac27",
"f70c692fbd25a1066707a6312032472aa2e7544d6609da94fe61ece6f2163b99",
"a7024d5521252a77723e5ec78701ffa47dcb07eea405c3602cfd06df9ba1235f",
"5dd34d0fb1ea5ccc2721e2a3b1dea0e536faa8b87be5d00a76f059f2a9e48fd9",
"38c78a409322507ef3585cda96b336a1cf2... | 1.263192 |
pubchem:743046 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1 | f96487566c55602fa5700b6f856566a0ee3922f8c3e4fdf68492ac68f679cb9f | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccc(F)c2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O",
"CC1(C)CC(=O)c2sc(NC(=O)CCS(=O)(=O)c3ccccc3)nc2C1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C",
"C[C@H]1C... | [
"ed5d26e5f3ef67bcb62f08d59a3a4b2dc1cab3d9f868c6c9b999d21c54fdac27",
"f70c692fbd25a1066707a6312032472aa2e7544d6609da94fe61ece6f2163b99",
"a7024d5521252a77723e5ec78701ffa47dcb07eea405c3602cfd06df9ba1235f",
"5dd34d0fb1ea5ccc2721e2a3b1dea0e536faa8b87be5d00a76f059f2a9e48fd9",
"38c78a409322507ef3585cda96b336a1cf2... | 1.263049 |
pubchem:743046 | CCOc1ccc2c(c1)C(C)=CC(C)(C)N2S(=O)(=O)c1ccc(NC(C)=O)cc1 | f96487566c55602fa5700b6f856566a0ee3922f8c3e4fdf68492ac68f679cb9f | [
"COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)O3)cc1",
"O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@H](CO)N=c3ccc(=C4CCCCC4)cc3[C@H]21",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(... | [
"a274a004dcde7bda65d121cc2396ca0f9f8b0ecc1f64b2309a4728000e63b5b1",
"f605e85dd54d45473d1ce0891beebdbf30c7bdb01285e3c2c4a00e8bbfbd3d8c",
"d658d914cd6b8905a8c214919c8ec0de4b06cb9894be27a23fcbffaf56b15d0d",
"8a704ef2b11705c3333722a5ea5650c6bdc22865a484cc346ebd423450190c2d",
"2a06692c1a4d43f3adc42d100983e0950ee... | 1.263049 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O | 46fcf99d33130ba4b50abc3e598f084c7b223bf2037abe046f1e8fdbd73fb695 | [
"COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CCCCC2)OCCCC[C@@H](C)O3)cc1",
"O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@H](CO)N=c3ccc(=C4CCCCC4)cc3[C@H]21",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1",
"C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(... | [
"a274a004dcde7bda65d121cc2396ca0f9f8b0ecc1f64b2309a4728000e63b5b1",
"f605e85dd54d45473d1ce0891beebdbf30c7bdb01285e3c2c4a00e8bbfbd3d8c",
"d658d914cd6b8905a8c214919c8ec0de4b06cb9894be27a23fcbffaf56b15d0d",
"8a704ef2b11705c3333722a5ea5650c6bdc22865a484cc346ebd423450190c2d",
"2a06692c1a4d43f3adc42d100983e0950ee... | 1.261689 |
pubchem:743046 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O | 46fcf99d33130ba4b50abc3e598f084c7b223bf2037abe046f1e8fdbd73fb695 | [
"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C",
"COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5OC)cc4[C@@H]32)c1",
"CN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C... | [
"de724a4a5b0d116a8b24f157bc7d0fc3d3fb44d6648dfe01e3f8fc9078b53067",
"337f7f724e4fc5543443d1ea73fa4032543305a763180077d0f541ce417aef88",
"9fb453c513c04908d8a56913093d2d46beb77e16d34d1b0494a21bbd846c4ac2",
"572c30b412c8147dd63bbae0279da307d0f6c164ecb56c83fe88fa7856676796",
"ea3913e91b3e2b3edd5b1f409e8a61e5318... | 1.261689 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1 | 5baf6a3a22b2d48289ac4879af5d85ede2c814d361884643d2ed609f0f9e1c7a | [
"CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C",
"COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5OC)cc4[C@@H]32)c1",
"CN1c2ccc(C3=CCCCC3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO",
"C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C... | [
"de724a4a5b0d116a8b24f157bc7d0fc3d3fb44d6648dfe01e3f8fc9078b53067",
"337f7f724e4fc5543443d1ea73fa4032543305a763180077d0f541ce417aef88",
"9fb453c513c04908d8a56913093d2d46beb77e16d34d1b0494a21bbd846c4ac2",
"572c30b412c8147dd63bbae0279da307d0f6c164ecb56c83fe88fa7856676796",
"ea3913e91b3e2b3edd5b1f409e8a61e5318... | 1.261527 |
pubchem:743046 | C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1cccc(F)c1 | 5baf6a3a22b2d48289ac4879af5d85ede2c814d361884643d2ed609f0f9e1c7a | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1",
"COc1ccc(S(=O)(=O)... | [
"1df45d189facd5a605c6c16956add246558fbfd6ea2cdb85d052e5126188c25f",
"eab7300344d77681e0bc15aca3a583e2f0e738dd311179633b4c18e1b9ba6ceb",
"f5f590eca0ce25cff47a49b351cb92850700e944592393d7cd1e86d7acaa81b6",
"2a93df2005575060de5b6e586b2f93583a7886fbeefe36f57a2cd77ce370fc88",
"0ef5331fd028c7a87f6e96650c3a0ff1d76... | 1.261527 |
pubchem:743046 | Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 | 187a37b262501d343254ac9eec80517aa29825355518fb501eb5aebf00595fa9 | [
"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1",
"Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1",
"C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1",
"COc1ccc(S(=O)(=O)... | [
"1df45d189facd5a605c6c16956add246558fbfd6ea2cdb85d052e5126188c25f",
"eab7300344d77681e0bc15aca3a583e2f0e738dd311179633b4c18e1b9ba6ceb",
"f5f590eca0ce25cff47a49b351cb92850700e944592393d7cd1e86d7acaa81b6",
"2a93df2005575060de5b6e586b2f93583a7886fbeefe36f57a2cd77ce370fc88",
"0ef5331fd028c7a87f6e96650c3a0ff1d76... | 1.260535 |
pubchem:743046 | Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 | 187a37b262501d343254ac9eec80517aa29825355518fb501eb5aebf00595fa9 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"CNC[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C",
"COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1",
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H... | [
"307bbb3de205e44c04dc19b06a087444c8028ca7720ab9858e734ca06bfb24f7",
"b682f1566fa9cf902a712f902083c04039ee83a729ed2be4adf70582b931f23e",
"836787234b4a6c527132c6419439be46711e26865cfe2b1d3891ff7cbe76e405",
"a888dac3d6696d82f9104b9d0d8f4a05ec256a7f525e098d7faef61551b7c2ee",
"41e0c28ee0f33470ce610edaced46b0b2b9... | 1.260535 |
pubchem:743046 | COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1 | a2c4c9e29764d09498ca15c14996d3bdd8100ccf056015dd7f168e15fbcc1ff8 | [
"C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O",
"CNC[C@H]1Oc2ccc(NC(=O)NC(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C",
"COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@H]2[C@H](CO)O1",
"COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C(=O)N([C@H... | [
"307bbb3de205e44c04dc19b06a087444c8028ca7720ab9858e734ca06bfb24f7",
"b682f1566fa9cf902a712f902083c04039ee83a729ed2be4adf70582b931f23e",
"836787234b4a6c527132c6419439be46711e26865cfe2b1d3891ff7cbe76e405",
"a888dac3d6696d82f9104b9d0d8f4a05ec256a7f525e098d7faef61551b7c2ee",
"41e0c28ee0f33470ce610edaced46b0b2b9... | 1.260034 |
pubchem:743046 | COc1cccc(N2CCN(C(=O)c3ccc(C[S+]([O-])c4ccccc4Cl)o3)CC2)c1 | a2c4c9e29764d09498ca15c14996d3bdd8100ccf056015dd7f168e15fbcc1ff8 | [
"C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1",
"N#C[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H](CO)N1C(=O)NC1CCCC1",
"C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1",
"O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(F)cc2)O... | [
"cc244200204813d73b3ee34ae95b297e00875ef57d6f74b7aa008b7682a947bd",
"d0a44d2761e786108d97c99fdda759595a191713fb277537e6baa7c6ed8d4afe",
"0480aca57cae8cef935f73b9b315faab7743b9ca4bb0633c317eaab9267ba523",
"e55eff8db0f36c397b1a797c267ae5b78f3e1af17c5faa5cbc8a81ca3d27e7ac",
"78f739cf924e32b77b3b3a70a5d773cf427... | 1.260034 |
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