smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@@H](CNC(=O)NCc2c(O)ccc3c2CCCC3)C1 ZINC000176438524 529783761 /nfs/dbraw/zinc/78/37/61/529783761.db2.gz QHDNAKYYLHELCE-AWEZNQCLSA-N 1 2 333.432 1.401 10 10 EDCELO C[N@H+]1CCO[C@@H](CNC(=O)NCc2c(O)ccc3c2CCCC3)C1 ZINC000176438524 529783762 /nfs/dbraw/zinc/78/37/62/529783762.db2.gz QHDNAKYYLHELCE-AWEZNQCLSA-N 1 2 333.432 1.401 10 10 EDCELO O=C(c1cccc(O)c1O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000188428363 442749027 /nfs/dbraw/zinc/74/90/27/442749027.db2.gz OJQGEVHQNKZWDX-QGZVFWFLSA-N 1 2 342.395 1.589 10 10 EDCELO C[N@@H+]1CCO[C@H](CNC(=O)NCCCSc2nccs2)C1 ZINC000153284190 695605957 /nfs/dbraw/zinc/60/59/57/695605957.db2.gz ZIESLOZHKNGRQJ-LLVKDONJSA-N 1 2 330.479 1.255 10 10 EDCELO C[N@H+]1CCO[C@H](CNC(=O)NCCCSc2nccs2)C1 ZINC000153284190 695605959 /nfs/dbraw/zinc/60/59/59/695605959.db2.gz ZIESLOZHKNGRQJ-LLVKDONJSA-N 1 2 330.479 1.255 10 10 EDCELO C[C@H](CNC(=O)NCc1c(O)ccc2c1CCCC2)[NH+]1CCOCC1 ZINC000175010108 237294913 /nfs/dbraw/zinc/29/49/13/237294913.db2.gz WQATYRRTBDTCQE-CQSZACIVSA-N 1 2 347.459 1.791 10 10 EDCELO C[C@@H](CNC(=O)NCc1c(O)ccc2c1CCCC2)[NH+]1CCOCC1 ZINC000175010094 533968870 /nfs/dbraw/zinc/96/88/70/533968870.db2.gz WQATYRRTBDTCQE-AWEZNQCLSA-N 1 2 347.459 1.791 10 10 EDCELO C[N@@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699283 529789449 /nfs/dbraw/zinc/78/94/49/529789449.db2.gz VKUMADSCORUDRL-QGZVFWFLSA-N 1 2 330.432 1.193 10 10 EDCELO C[N@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699283 529789450 /nfs/dbraw/zinc/78/94/50/529789450.db2.gz VKUMADSCORUDRL-QGZVFWFLSA-N 1 2 330.432 1.193 10 10 EDCELO CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1 ZINC000170922751 442289607 /nfs/dbraw/zinc/28/96/07/442289607.db2.gz QHWZUCJCVOEWLT-QGZVFWFLSA-N 1 2 334.464 1.663 10 10 EDCELO CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)cc1 ZINC000170922751 442289610 /nfs/dbraw/zinc/28/96/10/442289610.db2.gz QHWZUCJCVOEWLT-QGZVFWFLSA-N 1 2 334.464 1.663 10 10 EDCELO CN1CCCc2cc(CNC(=O)NC[C@@H]3C[N@H+](C)CCO3)ccc21 ZINC000104798802 441211036 /nfs/dbraw/zinc/21/10/36/441211036.db2.gz FNPRSDQGXWIWBK-MRXNPFEDSA-N 1 2 332.448 1.199 10 10 EDCELO CN1CCCc2cc(CNC(=O)NC[C@@H]3C[N@@H+](C)CCO3)ccc21 ZINC000104798802 441211042 /nfs/dbraw/zinc/21/10/42/441211042.db2.gz FNPRSDQGXWIWBK-MRXNPFEDSA-N 1 2 332.448 1.199 10 10 EDCELO COC(=O)[C@@]1(C)CCC[N@@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000186339515 442515075 /nfs/dbraw/zinc/51/50/75/442515075.db2.gz MAEOKOBXBZOIEV-LJQANCHMSA-N 1 2 347.459 1.739 10 10 EDCELO COC(=O)[C@@]1(C)CCC[N@H+]1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000186339515 442515079 /nfs/dbraw/zinc/51/50/79/442515079.db2.gz MAEOKOBXBZOIEV-LJQANCHMSA-N 1 2 347.459 1.739 10 10 EDCELO Cc1cc(C(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)c(C)n1-c1ccc(F)cc1 ZINC000184734891 443069000 /nfs/dbraw/zinc/06/90/00/443069000.db2.gz XNDSVYXQCNUIQY-IAGOWNOFSA-N 1 2 346.402 1.843 10 10 EDCELO Cc1cc(C(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)c(C)n1-c1ccc(F)cc1 ZINC000184734891 443069005 /nfs/dbraw/zinc/06/90/05/443069005.db2.gz XNDSVYXQCNUIQY-IAGOWNOFSA-N 1 2 346.402 1.843 10 10 EDCELO C[C@H](CNC(=O)NCc1ccc(N2CC=CC2)cc1)[NH+]1CCOCC1 ZINC000125394117 237162238 /nfs/dbraw/zinc/16/22/38/237162238.db2.gz FQSDZANMMKTEQU-MRXNPFEDSA-N 1 2 344.459 1.583 10 10 EDCELO Cc1cc(C)n(C[C@H]2C[N@H+](Cc3cc4c(cc3O)OCO4)CCO2)n1 ZINC000152880097 442249043 /nfs/dbraw/zinc/24/90/43/442249043.db2.gz FBMQXSOXLSKKBK-OAHLLOKOSA-N 1 2 345.399 1.835 10 10 EDCELO Cc1cc(C)n(C[C@H]2C[N@@H+](Cc3cc4c(cc3O)OCO4)CCO2)n1 ZINC000152880097 442249047 /nfs/dbraw/zinc/24/90/47/442249047.db2.gz FBMQXSOXLSKKBK-OAHLLOKOSA-N 1 2 345.399 1.835 10 10 EDCELO CCOc1cn(-c2ccc(N)cc2)nc1C(=O)N1CC[NH+](C)CC1 ZINC000097673625 219045898 /nfs/dbraw/zinc/04/58/98/219045898.db2.gz UYSDUGCOIQBEIF-UHFFFAOYSA-N 1 2 329.404 1.241 10 10 EDCELO Cc1nnc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109856 442542450 /nfs/dbraw/zinc/54/24/50/442542450.db2.gz JZIREPTYKQXNFI-KRWDZBQOSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nnc([C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109856 442542453 /nfs/dbraw/zinc/54/24/53/442542453.db2.gz JZIREPTYKQXNFI-KRWDZBQOSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nc([C@@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000180109856 442542457 /nfs/dbraw/zinc/54/24/57/442542457.db2.gz JZIREPTYKQXNFI-KRWDZBQOSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nc([C@@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000180109856 442542458 /nfs/dbraw/zinc/54/24/58/442542458.db2.gz JZIREPTYKQXNFI-KRWDZBQOSA-N 1 2 343.431 1.523 10 10 EDCELO COc1ccc(N2CCC[N@H+](Cc3nnnn3C(C)C)CC2)cc1 ZINC000195097022 442982168 /nfs/dbraw/zinc/98/21/68/442982168.db2.gz CKWLUYKZWUUTSX-UHFFFAOYSA-N 1 2 330.436 1.975 10 10 EDCELO COc1ccc(N2CCC[N@@H+](Cc3nnnn3C(C)C)CC2)cc1 ZINC000195097022 442982171 /nfs/dbraw/zinc/98/21/71/442982171.db2.gz CKWLUYKZWUUTSX-UHFFFAOYSA-N 1 2 330.436 1.975 10 10 EDCELO C[N@@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170922736 491004276 /nfs/dbraw/zinc/00/42/76/491004276.db2.gz KDKNTJLLNICZLO-QGZVFWFLSA-N 1 2 332.448 1.417 10 10 EDCELO C[N@H+]1CCO[C@H](CNC(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170922736 491004278 /nfs/dbraw/zinc/00/42/78/491004278.db2.gz KDKNTJLLNICZLO-QGZVFWFLSA-N 1 2 332.448 1.417 10 10 EDCELO CC[C@H]1C[N@H+](Cc2cc(OC)c(OC)cc2O)CCN1C[C@@H](C)O ZINC000180085422 442539433 /nfs/dbraw/zinc/53/94/33/442539433.db2.gz ZBNMGAOLZJWZKZ-HIFRSBDPSA-N 1 2 338.448 1.686 10 10 EDCELO CC[C@H]1C[N@@H+](Cc2cc(OC)c(OC)cc2O)CCN1C[C@@H](C)O ZINC000180085422 442539438 /nfs/dbraw/zinc/53/94/38/442539438.db2.gz ZBNMGAOLZJWZKZ-HIFRSBDPSA-N 1 2 338.448 1.686 10 10 EDCELO Cc1nnc([C@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109872 442543023 /nfs/dbraw/zinc/54/30/23/442543023.db2.gz JZIREPTYKQXNFI-QGZVFWFLSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nnc([C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000180109872 442543028 /nfs/dbraw/zinc/54/30/28/442543028.db2.gz JZIREPTYKQXNFI-QGZVFWFLSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nc([C@H]2C[N@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000180109872 442543032 /nfs/dbraw/zinc/54/30/32/442543032.db2.gz JZIREPTYKQXNFI-QGZVFWFLSA-N 1 2 343.431 1.523 10 10 EDCELO Cc1nc([C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1 ZINC000180109872 442543036 /nfs/dbraw/zinc/54/30/36/442543036.db2.gz JZIREPTYKQXNFI-QGZVFWFLSA-N 1 2 343.431 1.523 10 10 EDCELO C[N@@H+]1CCO[C@@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699521 529783791 /nfs/dbraw/zinc/78/37/91/529783791.db2.gz VKUMADSCORUDRL-KRWDZBQOSA-N 1 2 330.432 1.193 10 10 EDCELO C[N@H+]1CCO[C@@H](CNC(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000126699521 529783792 /nfs/dbraw/zinc/78/37/92/529783792.db2.gz VKUMADSCORUDRL-KRWDZBQOSA-N 1 2 330.432 1.193 10 10 EDCELO Cc1ccc(C(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)c(O)c1O ZINC000179484053 442463848 /nfs/dbraw/zinc/46/38/48/442463848.db2.gz HLKIICSNEXTRJE-UHFFFAOYSA-N 1 2 344.415 1.488 10 10 EDCELO Cc1ccc(C(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)c(O)c1O ZINC000179484053 442463850 /nfs/dbraw/zinc/46/38/50/442463850.db2.gz HLKIICSNEXTRJE-UHFFFAOYSA-N 1 2 344.415 1.488 10 10 EDCELO Cc1cc(C(=O)C[N@@H+]2C[C@@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733859 443069141 /nfs/dbraw/zinc/06/91/41/443069141.db2.gz CIHDPQGVNINGBC-SJORKVTESA-N 1 2 346.402 1.843 10 10 EDCELO Cc1cc(C(=O)C[N@H+]2C[C@@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733859 443069142 /nfs/dbraw/zinc/06/91/42/443069142.db2.gz CIHDPQGVNINGBC-SJORKVTESA-N 1 2 346.402 1.843 10 10 EDCELO Cc1cc(C(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733838 443069206 /nfs/dbraw/zinc/06/92/06/443069206.db2.gz CIHDPQGVNINGBC-IAGOWNOFSA-N 1 2 346.402 1.843 10 10 EDCELO Cc1cc(C(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)c(C)n1-c1cccc(F)c1 ZINC000184733838 443069209 /nfs/dbraw/zinc/06/92/09/443069209.db2.gz CIHDPQGVNINGBC-IAGOWNOFSA-N 1 2 346.402 1.843 10 10 EDCELO COc1ccc(N2CCN(C(=O)C[N@H+]3[C@H](C)COC[C@@H]3C)CC2)cc1 ZINC000077365668 441764090 /nfs/dbraw/zinc/76/40/90/441764090.db2.gz WZEBKWYRFQNXEP-IYBDPMFKSA-N 1 2 347.459 1.453 10 10 EDCELO COc1ccc(N2CCN(C(=O)C[N@@H+]3[C@H](C)COC[C@@H]3C)CC2)cc1 ZINC000077365668 441764095 /nfs/dbraw/zinc/76/40/95/441764095.db2.gz WZEBKWYRFQNXEP-IYBDPMFKSA-N 1 2 347.459 1.453 10 10 EDCELO Cn1cc(C[N@@H+]2CCCN(C(=O)c3cccc(O)c3O)CC2)cn1 ZINC000187075860 442651392 /nfs/dbraw/zinc/65/13/92/442651392.db2.gz ZHONQBQKOUPTOI-UHFFFAOYSA-N 1 2 330.388 1.179 10 10 EDCELO Cn1cc(C[N@H+]2CCCN(C(=O)c3cccc(O)c3O)CC2)cn1 ZINC000187075860 442651395 /nfs/dbraw/zinc/65/13/95/442651395.db2.gz ZHONQBQKOUPTOI-UHFFFAOYSA-N 1 2 330.388 1.179 10 10 EDCELO CN1CCCc2cc(CNC(=O)NC[C@H]3C[N@H+](C)CCO3)ccc21 ZINC000104798804 441210652 /nfs/dbraw/zinc/21/06/52/441210652.db2.gz FNPRSDQGXWIWBK-INIZCTEOSA-N 1 2 332.448 1.199 10 10 EDCELO CN1CCCc2cc(CNC(=O)NC[C@H]3C[N@@H+](C)CCO3)ccc21 ZINC000104798804 441210654 /nfs/dbraw/zinc/21/06/54/441210654.db2.gz FNPRSDQGXWIWBK-INIZCTEOSA-N 1 2 332.448 1.199 10 10 EDCELO C[C@@H](CNC(=O)NCc1ccc(N2CC=CC2)cc1)[NH+]1CCOCC1 ZINC000125393899 533970588 /nfs/dbraw/zinc/97/05/88/533970588.db2.gz FQSDZANMMKTEQU-INIZCTEOSA-N 1 2 344.459 1.583 10 10 EDCELO CO[C@@H]1C[C@@H](c2nnc[nH]2)[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000794026183 580865886 /nfs/dbraw/zinc/86/58/86/580865886.db2.gz ITIKUBFPHYMBAU-SJORKVTESA-N 1 2 343.431 1.603 10 10 EDCELO CO[C@@H]1C[C@@H](c2nnc[nH]2)[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000794026183 580865887 /nfs/dbraw/zinc/86/58/87/580865887.db2.gz ITIKUBFPHYMBAU-SJORKVTESA-N 1 2 343.431 1.603 10 10 EDCELO