smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccccc1 ZINC000040396460 523246437 /nfs/dbraw/zinc/24/64/37/523246437.db2.gz PHJAEHPFZPLKAY-INIZCTEOSA-N -1 0 410.455 2.413 40 30 HEEBRM COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1 ZINC000408532667 557314999 /nfs/dbraw/zinc/31/49/99/557314999.db2.gz ISWPEUJECHITIE-LLVKDONJSA-N -1 0 407.308 2.106 40 30 HEEBRM CCSc1[n-]c(N=C(NC(=O)c2ccccc2)SC)c(C(N)=O)c1C(N)=O ZINC000018029176 558829748 /nfs/dbraw/zinc/82/97/48/558829748.db2.gz KKTSOAWLLLTNNU-UHFFFAOYSA-N -1 0 405.505 2.105 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299104 559144507 /nfs/dbraw/zinc/14/45/07/559144507.db2.gz XKTCJJSMGWKKRS-USHDUVECSA-N -1 0 416.908 2.196 40 30 HEEBRM Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312911 559145677 /nfs/dbraw/zinc/14/56/77/559145677.db2.gz YKWSHMXRCXLATA-MNGLYYNBSA-N -1 0 410.517 2.160 40 30 HEEBRM CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=CC(=O)[O-])C(=O)N1C[C@@H]1CCCO1 ZINC000062716428 569388557 /nfs/dbraw/zinc/38/85/57/569388557.db2.gz PLMYWWATJWLMHU-DJJJIMSYSA-N -1 0 420.443 2.259 40 30 HEEBRM C=CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000002233137 557329583 /nfs/dbraw/zinc/32/95/83/557329583.db2.gz LCNIBYBYPDBZTE-YISVQYQQSA-N -1 0 400.460 2.077 40 30 HEEBRM C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000002233135 557329588 /nfs/dbraw/zinc/32/95/88/557329588.db2.gz LCNIBYBYPDBZTE-ATQAJOFPSA-N -1 0 400.460 2.077 40 30 HEEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408538040 557343483 /nfs/dbraw/zinc/34/34/83/557343483.db2.gz YPFCEIITXGVBHE-SAGYFLTASA-N -1 0 401.220 2.314 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308470 559145063 /nfs/dbraw/zinc/14/50/63/559145063.db2.gz XWRRBLYOSOBOPC-NKTAYWHGSA-N -1 0 403.407 2.220 40 30 HEEBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1C#N ZINC000005018754 559229000 /nfs/dbraw/zinc/22/90/00/559229000.db2.gz AIJLFGPCQPTBIM-LZYBPNLTSA-N -1 0 407.382 2.123 40 30 HEEBRM COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409354563 560714386 /nfs/dbraw/zinc/71/43/86/560714386.db2.gz HWMLFPCOJLGASW-JTQLQIEISA-N -1 0 417.805 2.498 40 30 HEEBRM C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(=O)[O-] ZINC000409365327 560715309 /nfs/dbraw/zinc/71/53/09/560715309.db2.gz ZDAMLWGJRGLKNF-UHFFFAOYSA-N -1 0 409.398 2.185 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535966 557326302 /nfs/dbraw/zinc/32/63/02/557326302.db2.gz PHFXXJYCRFWVHH-HNNXBMFYSA-N -1 0 409.398 2.473 40 30 HEEBRM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000013568710 558843730 /nfs/dbraw/zinc/84/37/30/558843730.db2.gz YRKYMEJKOQEHHN-UHFFFAOYSA-N -1 0 415.452 2.304 40 30 HEEBRM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308481 559145142 /nfs/dbraw/zinc/14/51/42/559145142.db2.gz XWRRBLYOSOBOPC-FTOQEHEOSA-N -1 0 403.407 2.220 40 30 HEEBRM O=C1C=C(Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2C1=O ZINC000102959371 559153889 /nfs/dbraw/zinc/15/38/89/559153889.db2.gz GUYVGEWCKMLWDM-UHFFFAOYSA-N -1 0 406.423 2.496 40 30 HEEBRM CCC1N=NC(=S)N1N=Cc1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408875363 560649192 /nfs/dbraw/zinc/64/91/92/560649192.db2.gz DVIQGOODODTIJY-WLRTZDKTSA-N -1 0 419.204 2.230 40 30 HEEBRM CC(C)c1ccccc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316578 519844327 /nfs/dbraw/zinc/84/43/27/519844327.db2.gz CDYYHYULJKUICJ-YPWSZFOLSA-N -1 0 410.517 2.276 40 30 HEEBRM Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309906 559145321 /nfs/dbraw/zinc/14/53/21/559145321.db2.gz GJJDVBUUFFCHOY-QNDGZKIDSA-N -1 0 410.517 2.160 40 30 HEEBRM O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000409361090 560716137 /nfs/dbraw/zinc/71/61/37/560716137.db2.gz PYAPQKAPNMLFMJ-UHFFFAOYSA-N -1 0 405.164 2.361 40 30 HEEBRM O=C([O-])c1ccc(Cl)c(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)c1 ZINC000226860943 568824820 /nfs/dbraw/zinc/82/48/20/568824820.db2.gz MYZKELYGYJVJME-UHFFFAOYSA-N -1 0 409.803 2.040 40 30 HEEBRM N#Cc1cccc(N2C[C@@]3(F)CN(Cc4cc([O-])ccc4[N+](=O)[O-])C[C@@]3(F)C2=O)c1 ZINC000306132275 569386250 /nfs/dbraw/zinc/38/62/50/569386250.db2.gz LDKHKIOGNCQIKK-VQTJNVASSA-N -1 0 414.368 2.451 40 30 HEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000225674957 518942934 /nfs/dbraw/zinc/94/29/34/518942934.db2.gz UPOWVLCKUXCIAS-UHFFFAOYSA-N -1 0 403.485 2.317 40 30 HEEBRM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101303278 559144775 /nfs/dbraw/zinc/14/47/75/559144775.db2.gz UFGDQHXIXLCPJD-TXXBVZAJSA-N -1 0 416.908 2.115 40 30 HEEBRM Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312907 559145704 /nfs/dbraw/zinc/14/57/04/559145704.db2.gz YKWSHMXRCXLATA-JSKCELRFSA-N -1 0 410.517 2.160 40 30 HEEBRM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315701 559145952 /nfs/dbraw/zinc/14/59/52/559145952.db2.gz CPHOCKDEGAQCIH-FTOQEHEOSA-N -1 0 419.406 2.100 40 30 HEEBRM Cc1ccc(N2C(=O)C(=CNNC(=S)Nc3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000408761869 559276326 /nfs/dbraw/zinc/27/63/26/559276326.db2.gz IBDKOTYWYQGKBQ-BBJIBYMTSA-N -1 0 411.512 2.331 40 30 HEEBRM CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccccc2OCC(=O)[O-])nc1 ZINC000005295133 568443153 /nfs/dbraw/zinc/44/31/53/568443153.db2.gz HWNHPYHTSXDIQJ-RGVLZGJSSA-N -1 0 406.464 2.022 40 30 HEEBRM COc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] ZINC000001629316 557277513 /nfs/dbraw/zinc/27/75/13/557277513.db2.gz RUTCBXJQCJIAAL-INIZCTEOSA-N -1 0 411.330 2.072 40 30 HEEBRM CN1CCN(N=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)CC1 ZINC000005719711 557670378 /nfs/dbraw/zinc/67/03/78/557670378.db2.gz XCJJBFKVGPORBL-PXLXIMEGSA-N -1 0 406.446 2.322 40 30 HEEBRM N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)N3CC(F)(F)C3)cs2)n1 ZINC000585294883 559137858 /nfs/dbraw/zinc/13/78/58/559137858.db2.gz VWNHPMHEXXLNSX-CYBMUJFWSA-N -1 0 405.434 2.428 40 30 HEEBRM Cc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310649 559145512 /nfs/dbraw/zinc/14/55/12/559145512.db2.gz MYPFZSQTKVTAKZ-MNGLYYNBSA-N -1 0 410.517 2.160 40 30 HEEBRM O=C([O-])COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409354290 560714291 /nfs/dbraw/zinc/71/42/91/560714291.db2.gz BPFLIKRHQWDREO-UHFFFAOYSA-N -1 0 418.203 2.210 40 30 HEEBRM O=C([O-])COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409362662 560715060 /nfs/dbraw/zinc/71/50/60/560715060.db2.gz FYOPBJHPCPHXMP-UHFFFAOYSA-N -1 0 418.749 2.009 40 30 HEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OCC ZINC000005006503 568964599 /nfs/dbraw/zinc/96/45/99/568964599.db2.gz PRUZJBBBBDOMOB-SFQUDFHCSA-N -1 0 406.394 2.469 40 30 HEEBRM CC1CCC2(CC1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)NC([O-])=C2C#N ZINC000020636671 520967817 /nfs/dbraw/zinc/96/78/17/520967817.db2.gz CCHMZFWZWLNJDM-HRZDDSQGSA-N -1 0 423.517 2.107 40 30 HEEBRM Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309900 524264698 /nfs/dbraw/zinc/26/46/98/524264698.db2.gz GJJDVBUUFFCHOY-RCPIYVMVSA-N -1 0 410.517 2.160 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535967 557326352 /nfs/dbraw/zinc/32/63/52/557326352.db2.gz PHFXXJYCRFWVHH-OAHLLOKOSA-N -1 0 409.398 2.473 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408535723 557333590 /nfs/dbraw/zinc/33/35/90/557333590.db2.gz OOOZQJONJHYZLK-QGZVFWFLSA-N -1 0 409.398 2.473 40 30 HEEBRM COc1ccc(N=c2scc([O-])n2C(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000005720415 557670401 /nfs/dbraw/zinc/67/04/01/557670401.db2.gz CFCWVFUPTHXBOC-MRCUWXFGSA-N -1 0 409.423 2.081 40 30 HEEBRM CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408963101 560658691 /nfs/dbraw/zinc/65/86/91/560658691.db2.gz MNLMWYXZJBYXDJ-FRAXMPBDSA-N -1 0 411.439 2.483 40 30 HEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225137058 568617025 /nfs/dbraw/zinc/61/70/25/568617025.db2.gz XGLFYHZEYYCTSB-UHFFFAOYSA-N -1 0 423.520 2.239 40 30 HEEBRM COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1 ZINC000062716358 569388585 /nfs/dbraw/zinc/38/85/85/569388585.db2.gz DYXRMTCZGGNHNA-VLIAUNLRSA-N -1 0 405.472 2.360 40 30 HEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NCC)c1 ZINC000010008914 518942677 /nfs/dbraw/zinc/94/26/77/518942677.db2.gz VTBRPMMEPJIZSW-UHFFFAOYSA-N -1 0 417.487 2.162 40 30 HEEBRM NS(=O)(=O)c1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(F)cc2)cc1 ZINC000027024609 527314641 /nfs/dbraw/zinc/31/46/41/527314641.db2.gz UVEAEWWTOGGBIM-QRVIBDJDSA-N -1 0 417.340 2.255 40 30 HEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)c1 ZINC000408530316 557298367 /nfs/dbraw/zinc/29/83/67/557298367.db2.gz DYVSYKDUXNUBST-AWEZNQCLSA-N -1 0 412.358 2.214 40 30 HEEBRM COc1nc(N=NCc2ccc(-c3ccccc3C(=O)[O-])o2)nc(N2CCOCC2)n1 ZINC000408718207 557760561 /nfs/dbraw/zinc/76/05/61/557760561.db2.gz ATHKHHZJJDABMA-CIAFOILYSA-N -1 0 424.417 2.121 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311445 559145496 /nfs/dbraw/zinc/14/54/96/559145496.db2.gz HCZLFVSLOQCRIH-NKTAYWHGSA-N -1 0 403.407 2.220 40 30 HEEBRM Cc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310647 559145514 /nfs/dbraw/zinc/14/55/14/559145514.db2.gz MYPFZSQTKVTAKZ-RHDHSSKXSA-N -1 0 410.517 2.160 40 30 HEEBRM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311451 559145539 /nfs/dbraw/zinc/14/55/39/559145539.db2.gz HCZLFVSLOQCRIH-BCJDZXADSA-N -1 0 403.407 2.220 40 30 HEEBRM Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312909 524119202 /nfs/dbraw/zinc/11/92/02/524119202.db2.gz YKWSHMXRCXLATA-RHDHSSKXSA-N -1 0 410.517 2.160 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408529946 557294245 /nfs/dbraw/zinc/29/42/45/557294245.db2.gz DKZMVBZOVUSAFG-QGZVFWFLSA-N -1 0 409.398 2.473 40 30 HEEBRM COc1cc(CN=Nc2nnn[n-]2)cc(I)c1OC(C)C ZINC000005977164 557683151 /nfs/dbraw/zinc/68/31/51/557683151.db2.gz MQBVKRUSFNZGRE-MKMNVTDBSA-N -1 0 402.196 2.046 40 30 HEEBRM Cc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318119 559146310 /nfs/dbraw/zinc/14/63/10/559146310.db2.gz DUFXVANAMDMKCT-MNGLYYNBSA-N -1 0 410.517 2.160 40 30 HEEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000409079128 560674376 /nfs/dbraw/zinc/67/43/76/560674376.db2.gz KAANRXMQSNAHQG-LCYFTJDESA-N -1 0 405.428 2.108 40 30 HEEBRM COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1O[C@H](C)C(=O)[O-] ZINC000409354564 560714430 /nfs/dbraw/zinc/71/44/30/560714430.db2.gz HWMLFPCOJLGASW-SNVBAGLBSA-N -1 0 417.805 2.498 40 30 HEEBRM COc1cc(CN=Nc2nnn[n-]2)cc(I)c1OC(C)C ZINC000033386583 522008669 /nfs/dbraw/zinc/00/86/69/522008669.db2.gz MQBVKRUSFNZGRE-NSIKDUERSA-N -1 0 402.196 2.046 40 30 HEEBRM COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408531012 557300588 /nfs/dbraw/zinc/30/05/88/557300588.db2.gz GHIVVGLKMUREDW-LLVKDONJSA-N -1 0 400.322 2.344 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299099 559144527 /nfs/dbraw/zinc/14/45/27/559144527.db2.gz XKTCJJSMGWKKRS-TXXBVZAJSA-N -1 0 416.908 2.196 40 30 HEEBRM CC(C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302219 559144720 /nfs/dbraw/zinc/14/47/20/559144720.db2.gz KFBBEJFFNDSURC-YPWSZFOLSA-N -1 0 410.517 2.276 40 30 HEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000408937293 560656305 /nfs/dbraw/zinc/65/63/05/560656305.db2.gz IROLYDUYRWKVEQ-LFIBNONCSA-N -1 0 421.365 2.282 40 30 HEEBRM CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408965295 560658991 /nfs/dbraw/zinc/65/89/91/560658991.db2.gz VJGQKTZEFCQGDH-VANRSCEPSA-N -1 0 411.439 2.483 40 30 HEEBRM C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCC(=O)[O-] ZINC000409089563 560675204 /nfs/dbraw/zinc/67/52/04/560675204.db2.gz JOKQZONKBCYSTO-OQLLNIDSSA-N -1 0 404.444 2.384 40 30 HEEBRM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303281 524729459 /nfs/dbraw/zinc/72/94/59/524729459.db2.gz UFGDQHXIXLCPJD-USHDUVECSA-N -1 0 416.908 2.115 40 30 HEEBRM CCOCCCNC(=O)c1csc([N-]c2nccc([C@H]3CCCN3CC#N)n2)n1 ZINC000585294879 559137744 /nfs/dbraw/zinc/13/77/44/559137744.db2.gz VSNWFQRDFSWRFJ-MRXNPFEDSA-N -1 0 415.523 2.494 40 30 HEEBRM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317000 559146120 /nfs/dbraw/zinc/14/61/20/559146120.db2.gz UZQHIXTVVPGLSG-SDCCCIRJSA-N -1 0 424.544 2.278 40 30 HEEBRM Cc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318118 559146315 /nfs/dbraw/zinc/14/63/15/559146315.db2.gz DUFXVANAMDMKCT-RHDHSSKXSA-N -1 0 410.517 2.160 40 30 HEEBRM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)[O-] ZINC000409340953 560711289 /nfs/dbraw/zinc/71/12/89/560711289.db2.gz CPUVDXACLZVSOU-JTQLQIEISA-N -1 0 417.805 2.498 40 30 HEEBRM CC(C)c1ccccc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316579 519844265 /nfs/dbraw/zinc/84/42/65/519844265.db2.gz CDYYHYULJKUICJ-JSKCELRFSA-N -1 0 410.517 2.276 40 30 HEEBRM Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cn3)C(=O)[N-]C2=S)cc1C ZINC000408749202 557813377 /nfs/dbraw/zinc/81/33/77/557813377.db2.gz FMYCWLWQRJTJCB-UMXKZIAQSA-N -1 0 412.431 2.068 40 30 HEEBRM COc1nc(N=NCc2ccc(-c3cccc(C(=O)[O-])c3)o2)nc(N2CCOCC2)n1 ZINC000016248184 558780682 /nfs/dbraw/zinc/78/06/82/558780682.db2.gz TVGYSHRXZLQVNT-CIAFOILYSA-N -1 0 424.417 2.121 40 30 HEEBRM COc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] ZINC000017213224 558825808 /nfs/dbraw/zinc/82/58/08/558825808.db2.gz RUTCBXJQCJIAAL-MRXNPFEDSA-N -1 0 411.330 2.072 40 30 HEEBRM N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1 ZINC000585293430 559126016 /nfs/dbraw/zinc/12/60/16/559126016.db2.gz HGQXQTHOFNDTRV-GFCCVEGCSA-N -1 0 419.461 2.471 40 30 HEEBRM C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000224905019 559262229 /nfs/dbraw/zinc/26/22/29/559262229.db2.gz SBVXCHPUEBGAGC-UHFFFAOYSA-N -1 0 404.444 2.490 40 30 HEEBRM CCOc1cc(C=NN2C(=S)N=NC2C)cc(Br)c1OCC(=O)[O-] ZINC000408856554 560647277 /nfs/dbraw/zinc/64/72/77/560647277.db2.gz KQECEVWTGMAOTG-OMCISZLKSA-N -1 0 415.269 2.382 40 30 HEEBRM C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C(=O)N1C ZINC000408930537 560655526 /nfs/dbraw/zinc/65/55/26/560655526.db2.gz YHJLQDYSDGUGPU-IOIVTLPZSA-N -1 0 415.265 2.453 40 30 HEEBRM O=C([O-])COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409346407 560712916 /nfs/dbraw/zinc/71/29/16/560712916.db2.gz LOXNGGTWMWXZMA-UHFFFAOYSA-N -1 0 418.749 2.009 40 30 HEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000006316140 568967664 /nfs/dbraw/zinc/96/76/64/568967664.db2.gz OJZBWSVXZKENKA-UHFFFAOYSA-N -1 0 403.460 2.370 40 30 HEEBRM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)NC1=S ZINC000009260194 568986275 /nfs/dbraw/zinc/98/62/75/568986275.db2.gz LCGBVHJRUUWXAQ-RUDMXATFSA-N -1 0 415.254 2.270 40 30 HEEBRM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303266 524728653 /nfs/dbraw/zinc/72/86/53/524728653.db2.gz UFGDQHXIXLCPJD-ZZJCVSNXSA-N -1 0 416.908 2.115 40 30 HEEBRM Nc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)c(=O)[nH]1 ZINC000018042002 527553614 /nfs/dbraw/zinc/55/36/14/527553614.db2.gz ICCJTKXQWZHRIO-GHVJWSGMSA-N -1 0 413.419 2.043 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308474 559145111 /nfs/dbraw/zinc/14/51/11/559145111.db2.gz XWRRBLYOSOBOPC-VDJZKRNCSA-N -1 0 403.407 2.220 40 30 HEEBRM C/N=C1/S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1C ZINC000408929851 560655434 /nfs/dbraw/zinc/65/54/34/560655434.db2.gz OWSQCXKKENESFJ-HYWUOCGWSA-N -1 0 419.200 2.437 40 30 HEEBRM C/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C(=O)N1C ZINC000408930169 560655507 /nfs/dbraw/zinc/65/55/07/560655507.db2.gz SUXRRZUFWIEPGO-YZTVTFPFSA-N -1 0 415.265 2.453 40 30 HEEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S1 ZINC000409092757 560674439 /nfs/dbraw/zinc/67/44/39/560674439.db2.gz WILTXEWPHCVNFP-UVTDQMKNSA-N -1 0 419.455 2.498 40 30 HEEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)c1 ZINC000408530319 557298268 /nfs/dbraw/zinc/29/82/68/557298268.db2.gz DYVSYKDUXNUBST-CQSZACIVSA-N -1 0 412.358 2.214 40 30 HEEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000408740090 557805914 /nfs/dbraw/zinc/80/59/14/557805914.db2.gz DFDVCDWQSQERQH-OZOTYFBYSA-N -1 0 418.822 2.105 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311449 559145510 /nfs/dbraw/zinc/14/55/10/559145510.db2.gz HCZLFVSLOQCRIH-VDJZKRNCSA-N -1 0 403.407 2.220 40 30 HEEBRM Cc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318114 559146305 /nfs/dbraw/zinc/14/63/05/559146305.db2.gz DUFXVANAMDMKCT-JSKCELRFSA-N -1 0 410.517 2.160 40 30 HEEBRM CCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391733 522713714 /nfs/dbraw/zinc/71/37/14/522713714.db2.gz FHWXCYRKJFLHFO-CQSZACIVSA-N -1 0 413.434 2.363 40 30 HEEBRM Cc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310643 524531967 /nfs/dbraw/zinc/53/19/67/524531967.db2.gz MYPFZSQTKVTAKZ-YPWSZFOLSA-N -1 0 410.517 2.160 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299091 527575146 /nfs/dbraw/zinc/57/51/46/527575146.db2.gz XKTCJJSMGWKKRS-ZZJCVSNXSA-N -1 0 416.908 2.196 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408535720 557333473 /nfs/dbraw/zinc/33/34/73/557333473.db2.gz OOOZQJONJHYZLK-KRWDZBQOSA-N -1 0 409.398 2.473 40 30 HEEBRM CCOCCCNC(=O)c1csc([N-]c2nccc([C@@H]3CCCN3CC#N)n2)n1 ZINC000585294877 559137728 /nfs/dbraw/zinc/13/77/28/559137728.db2.gz VSNWFQRDFSWRFJ-INIZCTEOSA-N -1 0 415.523 2.494 40 30 HEEBRM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308479 559145185 /nfs/dbraw/zinc/14/51/85/559145185.db2.gz XWRRBLYOSOBOPC-BCJDZXADSA-N -1 0 403.407 2.220 40 30 HEEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408806696 560642692 /nfs/dbraw/zinc/64/26/92/560642692.db2.gz BGYOQMQZPDUREK-GHRIWEEISA-N -1 0 404.378 2.152 40 30 HEEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(N)=O)c(OC)c3)SC2=N)s1 ZINC000106371185 569362724 /nfs/dbraw/zinc/36/27/24/569362724.db2.gz MFRRZAQHKQQZBI-IAPGTEHVSA-N -1 0 418.500 2.391 40 30 HEEBRM COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Cl)c1OCC(=O)[O-] ZINC000017091667 521985141 /nfs/dbraw/zinc/98/51/41/521985141.db2.gz XGVOVZFIRCEVMS-LHUVZJEESA-N -1 0 418.833 2.343 40 30 HEEBRM COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(Cl)c1OCC(=O)[O-] ZINC000033959796 521986683 /nfs/dbraw/zinc/98/66/83/521986683.db2.gz XGVOVZFIRCEVMS-GJKZMEBGSA-N -1 0 418.833 2.343 40 30 HEEBRM COCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccccc1 ZINC000040396462 523245905 /nfs/dbraw/zinc/24/59/05/523245905.db2.gz PHJAEHPFZPLKAY-MRXNPFEDSA-N -1 0 410.455 2.413 40 30 HEEBRM CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408529941 557293545 /nfs/dbraw/zinc/29/35/45/557293545.db2.gz DKZMVBZOVUSAFG-KRWDZBQOSA-N -1 0 409.398 2.473 40 30 HEEBRM CC(C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302226 559144694 /nfs/dbraw/zinc/14/46/94/559144694.db2.gz KFBBEJFFNDSURC-RHDHSSKXSA-N -1 0 410.517 2.276 40 30 HEEBRM O=C([O-])c1cc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1Cl ZINC000226856448 559274130 /nfs/dbraw/zinc/27/41/30/559274130.db2.gz KAYDTLOZOUPOHN-UHFFFAOYSA-N -1 0 409.803 2.040 40 30 HEEBRM C=CCOc1c(I)cc(/C=C2\NC(=O)[N-]C2=O)cc1OC ZINC000409044070 560669282 /nfs/dbraw/zinc/66/92/82/560669282.db2.gz ASLFTGXLUBWDBP-POHAHGRESA-N -1 0 400.172 2.045 40 30 HEEBRM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409365222 560715363 /nfs/dbraw/zinc/71/53/63/560715363.db2.gz YROFNJDHPFWFFM-UHFFFAOYSA-N -1 0 417.805 2.500 40 30 HEEBRM CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716430 569388593 /nfs/dbraw/zinc/38/85/93/569388593.db2.gz PLMYWWATJWLMHU-YJYMSZOUSA-N -1 0 420.443 2.259 40 30 HEEBRM COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000408531015 557300597 /nfs/dbraw/zinc/30/05/97/557300597.db2.gz GHIVVGLKMUREDW-NSHDSACASA-N -1 0 400.322 2.344 40 30 HEEBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000408740089 557805934 /nfs/dbraw/zinc/80/59/34/557805934.db2.gz DFDVCDWQSQERQH-KEGHGJGQSA-N -1 0 418.822 2.105 40 30 HEEBRM Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101309903 559145322 /nfs/dbraw/zinc/14/53/22/559145322.db2.gz GJJDVBUUFFCHOY-FYLWIRDISA-N -1 0 410.517 2.160 40 30 HEEBRM O=C([O-])[C@H](CS)n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O ZINC000040392458 526304193 /nfs/dbraw/zinc/30/41/93/526304193.db2.gz YOCJOGGTPRKUDX-ZDUSSCGKSA-N -1 0 401.835 2.315 40 30 HEEBRM C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000408819652 560645415 /nfs/dbraw/zinc/64/54/15/560645415.db2.gz YIUAVSDZELKGBO-LDADJPATSA-N -1 0 406.394 2.382 40 30 HEEBRM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S1 ZINC000409082222 560674022 /nfs/dbraw/zinc/67/40/22/560674022.db2.gz RUTACLRHDUUBOK-UVTDQMKNSA-N -1 0 419.455 2.498 40 30 HEEBRM O=C([O-])COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409363849 560715127 /nfs/dbraw/zinc/71/51/27/560715127.db2.gz UQTKJOJHBWVESI-UHFFFAOYSA-N -1 0 418.203 2.210 40 30 HEEBRM N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CSCC(=O)[O-])C2)C3)c1 ZINC000005397285 291211383 /nfs/dbraw/zinc/21/13/83/291211383.db2.gz KFERQKDAABMNGC-DOTOQJQBSA-N -1 0 423.494 2.150 40 30 biogenic,in-vitro HEEBRM Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309337 524410969 /nfs/dbraw/zinc/41/09/69/524410969.db2.gz SHGIOVXAWUJYBX-MNGLYYNBSA-N -1 0 410.517 2.160 40 30 HEEBRM O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000006017640 557684400 /nfs/dbraw/zinc/68/44/00/557684400.db2.gz JKIYDWZHCWQBOP-VIZOYTHASA-N -1 0 400.756 2.174 40 30 HEEBRM CC(=O)c1cccc(NC(=O)C([O-])=C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1 ZINC000017216095 558825970 /nfs/dbraw/zinc/82/59/70/558825970.db2.gz POBPSTWMYMQFOL-KRWDZBQOSA-N -1 0 423.341 2.266 40 30 HEEBRM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)[O-] ZINC000409340956 560711294 /nfs/dbraw/zinc/71/12/94/560711294.db2.gz CPUVDXACLZVSOU-SNVBAGLBSA-N -1 0 417.805 2.498 40 30 HEEBRM CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)[O-])cc1Br ZINC000006594452 569361945 /nfs/dbraw/zinc/36/19/45/569361945.db2.gz SZZHZURZCJAUQN-REZTVBANSA-N -1 0 404.286 2.129 40 30 HEEBRM Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309335 524411565 /nfs/dbraw/zinc/41/15/65/524411565.db2.gz SHGIOVXAWUJYBX-JSKCELRFSA-N -1 0 410.517 2.160 40 30 HEEBRM Cc1ccc(C)c(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312903 559145643 /nfs/dbraw/zinc/14/56/43/559145643.db2.gz YKWSHMXRCXLATA-YPWSZFOLSA-N -1 0 410.517 2.160 40 30 HEEBRM C=CCSc1nnc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1 ZINC000225092381 559269733 /nfs/dbraw/zinc/26/97/33/559269733.db2.gz RTLWOIIQTDDAAS-UHFFFAOYSA-N -1 0 410.502 2.270 40 30 HEEBRM COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1 ZINC000062716355 569388481 /nfs/dbraw/zinc/38/84/81/569388481.db2.gz DYXRMTCZGGNHNA-VBKZILBWSA-N -1 0 405.472 2.360 40 30 HEEBRM COc1nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)nc(N2CCOCC2)n1 ZINC000408718227 557760732 /nfs/dbraw/zinc/76/07/32/557760732.db2.gz CRJJHAJUQJICGL-CIAFOILYSA-N -1 0 424.417 2.121 40 30 HEEBRM Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309336 559145141 /nfs/dbraw/zinc/14/51/41/559145141.db2.gz SHGIOVXAWUJYBX-RHDHSSKXSA-N -1 0 410.517 2.160 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315697 559145920 /nfs/dbraw/zinc/14/59/20/559145920.db2.gz CPHOCKDEGAQCIH-VDJZKRNCSA-N -1 0 419.406 2.100 40 30 HEEBRM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000225079815 559269374 /nfs/dbraw/zinc/26/93/74/559269374.db2.gz NZJKYAFJSYYFRP-UHFFFAOYSA-N -1 0 413.455 2.057 40 30 HEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408809611 560643867 /nfs/dbraw/zinc/64/38/67/560643867.db2.gz HNIMRZIJZNDUAT-MHWRWJLKSA-N -1 0 421.365 2.282 40 30 HEEBRM Cc1cccc(C)c1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309902 524263839 /nfs/dbraw/zinc/26/38/39/524263839.db2.gz GJJDVBUUFFCHOY-RQQBIWEKSA-N -1 0 410.517 2.160 40 30 HEEBRM CC(C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302232 559144716 /nfs/dbraw/zinc/14/47/16/559144716.db2.gz KFBBEJFFNDSURC-MNGLYYNBSA-N -1 0 410.517 2.276 40 30 HEEBRM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317005 559146113 /nfs/dbraw/zinc/14/61/13/559146113.db2.gz UZQHIXTVVPGLSG-BFHZPYKDSA-N -1 0 424.544 2.278 40 30 HEEBRM Cc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318111 559146297 /nfs/dbraw/zinc/14/62/97/559146297.db2.gz DUFXVANAMDMKCT-YPWSZFOLSA-N -1 0 410.517 2.160 40 30 HEEBRM O=C([O-])C[C@@H]1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016451106 558792399 /nfs/dbraw/zinc/79/23/99/558792399.db2.gz QWFYSQVOTSYLRT-JGWKNBOWSA-N -1 0 414.399 2.346 40 30 HEEBRM CC(C)c1ccccc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316580 559146098 /nfs/dbraw/zinc/14/60/98/559146098.db2.gz CDYYHYULJKUICJ-RHDHSSKXSA-N -1 0 410.517 2.276 40 30 HEEBRM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cc(-c2ccc(Br)cc2)n[nH]1 ZINC000100614773 560725705 /nfs/dbraw/zinc/72/57/05/560725705.db2.gz KXEJEADFIARBSC-NDENLUEZSA-N -1 0 406.269 2.069 40 30 HEEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000013426468 560811388 /nfs/dbraw/zinc/81/13/88/560811388.db2.gz SYHREAUOMGQLJL-AQTBWJFISA-N -1 0 420.421 2.345 40 30 HEEBRM CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=CC(=O)[O-])C(=O)N1C[C@H]1CCCO1 ZINC000062716429 569388606 /nfs/dbraw/zinc/38/86/06/569388606.db2.gz PLMYWWATJWLMHU-BFUOFWGJSA-N -1 0 420.443 2.259 40 30 HEEBRM CCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391731 522714534 /nfs/dbraw/zinc/71/45/34/522714534.db2.gz FHWXCYRKJFLHFO-AWEZNQCLSA-N -1 0 413.434 2.363 40 30 HEEBRM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317003 524067252 /nfs/dbraw/zinc/06/72/52/524067252.db2.gz UZQHIXTVVPGLSG-GFUWFAGDSA-N -1 0 424.544 2.278 40 30 HEEBRM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316998 524067337 /nfs/dbraw/zinc/06/73/37/524067337.db2.gz UZQHIXTVVPGLSG-KXMXNUBZSA-N -1 0 424.544 2.278 40 30 HEEBRM N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1 ZINC000585293432 559126034 /nfs/dbraw/zinc/12/60/34/559126034.db2.gz HGQXQTHOFNDTRV-LBPRGKRZSA-N -1 0 419.461 2.471 40 30 HEEBRM CCOC(=O)[C@]1(C)C(C(=O)C(=O)[O-])=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000100269920 559133576 /nfs/dbraw/zinc/13/35/76/559133576.db2.gz YXILXMSHIRYVQV-QFIPXVFZSA-N -1 0 408.410 2.375 40 30 HEEBRM CCOC(=O)[C@@]1(C)C(C(=O)C(=O)[O-])=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000100269924 559133589 /nfs/dbraw/zinc/13/35/89/559133589.db2.gz YXILXMSHIRYVQV-JOCHJYFZSA-N -1 0 408.410 2.375 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300889 559144551 /nfs/dbraw/zinc/14/45/51/559144551.db2.gz VNYJXKZCQPWSMU-ZZJCVSNXSA-N -1 0 416.908 2.196 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300893 559144585 /nfs/dbraw/zinc/14/45/85/559144585.db2.gz VNYJXKZCQPWSMU-USHDUVECSA-N -1 0 416.908 2.196 40 30 HEEBRM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315693 559145923 /nfs/dbraw/zinc/14/59/23/559145923.db2.gz CPHOCKDEGAQCIH-NKTAYWHGSA-N -1 0 419.406 2.100 40 30 HEEBRM C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408804127 560643066 /nfs/dbraw/zinc/64/30/66/560643066.db2.gz WERRMOSWWSRSLJ-LICLKQGHSA-N -1 0 421.365 2.282 40 30 HEEBRM CCOc1ccccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000101405700 560794308 /nfs/dbraw/zinc/79/43/08/560794308.db2.gz YTDJVOOKOWFWEX-PGMHBOJBSA-N -1 0 412.431 2.252 40 30 HEEBRM COc1ccc(C(=O)Cc2nc3cc(S(=O)(=O)[O-])ccc3oc2=O)cc1OC ZINC000103900946 569024727 /nfs/dbraw/zinc/02/47/27/569024727.db2.gz BVKIPZMONROUAZ-UKTHLTGXSA-N -1 0 405.384 2.048 40 30 HEEBRM CC1CCC2(CC1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)NC([O-])=C2C#N ZINC000020636674 520966409 /nfs/dbraw/zinc/96/64/09/520966409.db2.gz CCHMZFWZWLNJDM-BISSLNBESA-N -1 0 423.517 2.107 40 30 HEEBRM COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534410 557320964 /nfs/dbraw/zinc/32/09/64/557320964.db2.gz LVXPUWWEPUYRGG-GFCCVEGCSA-N -1 0 412.358 2.214 40 30 HEEBRM COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408534415 557321008 /nfs/dbraw/zinc/32/10/08/557321008.db2.gz LVXPUWWEPUYRGG-LBPRGKRZSA-N -1 0 412.358 2.214 40 30 HEEBRM Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cn3)C(=O)[N-]C2=S)cc1C ZINC000408749201 557813444 /nfs/dbraw/zinc/81/34/44/557813444.db2.gz FMYCWLWQRJTJCB-IEEVUCOHSA-N -1 0 412.431 2.068 40 30 HEEBRM N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)N3CC(F)(F)C3)cs2)n1 ZINC000585294886 559137849 /nfs/dbraw/zinc/13/78/49/559137849.db2.gz VWNHPMHEXXLNSX-ZDUSSCGKSA-N -1 0 405.434 2.428 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300892 559144555 /nfs/dbraw/zinc/14/45/55/559144555.db2.gz VNYJXKZCQPWSMU-TXXBVZAJSA-N -1 0 416.908 2.196 40 30 HEEBRM CCOc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000101415605 559146814 /nfs/dbraw/zinc/14/68/14/559146814.db2.gz OFXLEQBWWSXDAG-PGMHBOJBSA-N -1 0 412.431 2.252 40 30 HEEBRM C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002095948 560558974 /nfs/dbraw/zinc/55/89/74/560558974.db2.gz YVNOQYLCFXZBIS-PUIBNRJISA-N -1 0 413.470 2.448 40 30 HEEBRM CCC1N=NC(=S)N1N=Cc1cc(Br)c(OCC(=O)[O-])c(OC)c1 ZINC000408852034 560646881 /nfs/dbraw/zinc/64/68/81/560646881.db2.gz QETPYIWDWZVYGG-OMCISZLKSA-N -1 0 415.269 2.246 40 30 HEEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCC(=O)[O-])C1=O ZINC000409093427 560674428 /nfs/dbraw/zinc/67/44/28/560674428.db2.gz ZBWWYSMCWDVOHP-LCYFTJDESA-N -1 0 405.428 2.108 40 30 HEEBRM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409361255 560715990 /nfs/dbraw/zinc/71/59/90/560715990.db2.gz QXDAEIGXSQDASB-UHFFFAOYSA-N -1 0 403.778 2.110 40 30 HEEBRM O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000409361158 560716142 /nfs/dbraw/zinc/71/61/42/560716142.db2.gz QKQAGACSWJLEDN-UHFFFAOYSA-N -1 0 405.164 2.361 40 30 HEEBRM O=C([O-])[C@@H](CS)n1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O ZINC000040392461 527647550 /nfs/dbraw/zinc/64/75/50/527647550.db2.gz YOCJOGGTPRKUDX-CYBMUJFWSA-N -1 0 401.835 2.315 40 30 HEEBRM COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1 ZINC000408532671 557314923 /nfs/dbraw/zinc/31/49/23/557314923.db2.gz ISWPEUJECHITIE-NSHDSACASA-N -1 0 407.308 2.106 40 30 HEEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408538038 557343425 /nfs/dbraw/zinc/34/34/25/557343425.db2.gz YPFCEIITXGVBHE-FVOVHSBVSA-N -1 0 401.220 2.314 40 30 HEEBRM O=C([O-])C[C@H]1S/C(=N\c2ccccc2)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016451108 558792464 /nfs/dbraw/zinc/79/24/64/558792464.db2.gz QWFYSQVOTSYLRT-ORIGZDJFSA-N -1 0 414.399 2.346 40 30 HEEBRM COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1 ZINC000062716356 569388449 /nfs/dbraw/zinc/38/84/49/569388449.db2.gz DYXRMTCZGGNHNA-XOBRGWDASA-N -1 0 405.472 2.360 40 30 HEEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(N)=O)c(OC)c3)SC2=N)s1 ZINC000136052322 559289012 /nfs/dbraw/zinc/28/90/12/559289012.db2.gz MFRRZAQHKQQZBI-RCVAVJROSA-N -1 0 418.500 2.391 40 30 HEEBRM O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000073280616 558986127 /nfs/dbraw/zinc/98/61/27/558986127.db2.gz JKIYDWZHCWQBOP-CHHVJCJISA-N -1 0 400.756 2.174 40 30 HEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000408801711 560642482 /nfs/dbraw/zinc/64/24/82/560642482.db2.gz VHRDCGSTDUNIRN-SFQUDFHCSA-N -1 0 406.394 2.382 40 30 HEEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000408803719 560642967 /nfs/dbraw/zinc/64/29/67/560642967.db2.gz SOYSZNBNKOVRHR-QGOAFFKASA-N -1 0 404.378 2.152 40 30 HEEBRM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O ZINC000409089423 560675187 /nfs/dbraw/zinc/67/51/87/560675187.db2.gz IKXWQWVMZGSKIQ-WQLSENKSSA-N -1 0 422.415 2.267 40 30 HEEBRM CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)[O-])c(OCC)c1 ZINC000006154265 569361742 /nfs/dbraw/zinc/36/17/42/569361742.db2.gz ZHXYPPNIUPDUSE-REZTVBANSA-N -1 0 404.286 2.129 40 30 HEEBRM COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1 ZINC000062716357 569388546 /nfs/dbraw/zinc/38/85/46/569388546.db2.gz DYXRMTCZGGNHNA-JLTOFOAXSA-N -1 0 405.472 2.360 40 30 HEEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408538039 557343491 /nfs/dbraw/zinc/34/34/91/557343491.db2.gz YPFCEIITXGVBHE-LEBHLANCSA-N -1 0 401.220 2.314 40 30 HEEBRM Cc1nc(Nc2nc(C(=O)N3CCCO3)cs2)cc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294133 559126932 /nfs/dbraw/zinc/12/69/32/559126932.db2.gz OQJMGDWPAHAZOO-AWEZNQCLSA-N -1 0 413.507 2.466 40 30 HEEBRM Cc1cc(C)cc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309334 524411577 /nfs/dbraw/zinc/41/15/77/524411577.db2.gz SHGIOVXAWUJYBX-YPWSZFOLSA-N -1 0 410.517 2.160 40 30 HEEBRM O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300891 559144560 /nfs/dbraw/zinc/14/45/60/559144560.db2.gz VNYJXKZCQPWSMU-UZXCTNKVSA-N -1 0 416.908 2.196 40 30 HEEBRM Cc1cccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310645 559145503 /nfs/dbraw/zinc/14/55/03/559145503.db2.gz MYPFZSQTKVTAKZ-JSKCELRFSA-N -1 0 410.517 2.160 40 30 HEEBRM CC(C)c1ccccc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316582 559146101 /nfs/dbraw/zinc/14/61/01/559146101.db2.gz CDYYHYULJKUICJ-MNGLYYNBSA-N -1 0 410.517 2.276 40 30 HEEBRM Cc1ccc(N2C(=O)C(=CNNC(=S)Nc3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000408761874 559276318 /nfs/dbraw/zinc/27/63/18/559276318.db2.gz IBDKOTYWYQGKBQ-PZUDMAOCSA-N -1 0 411.512 2.331 40 30 HEEBRM 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