smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013582229 558845066 /nfs/dbraw/zinc/84/50/66/558845066.db2.gz TUHGGHNGNPMCAZ-DAYGRLMNSA-N -1 3 423.347 3.007 50 5 HGBAHM CCOc1cc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCC ZINC000011330448 559053278 /nfs/dbraw/zinc/05/32/78/559053278.db2.gz DMFVYCSZBRFCOT-UHFFFAOYSA-N -1 3 406.391 3.007 50 5 HGBAHM C[C@H]1CCc2sc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C(N)=O)c2C1 ZINC000011617388 559115641 /nfs/dbraw/zinc/11/56/41/559115641.db2.gz LUSGODXDWJKIDP-QMMMGPOBSA-N -1 3 404.404 3.041 50 5 HGBAHM C[C@@H]1CCc2sc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(C(N)=O)c2C1 ZINC000011617387 559115684 /nfs/dbraw/zinc/11/56/84/559115684.db2.gz LUSGODXDWJKIDP-MRVPVSSYSA-N -1 3 404.404 3.041 50 5 HGBAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)CC1 ZINC000021890273 568759050 /nfs/dbraw/zinc/75/90/50/568759050.db2.gz CKRXXYGUOURKGC-UHFFFAOYSA-N -1 3 418.519 3.154 50 5 HGBAHM COc1cc(C(=O)[N-]c2ccncc2C(=O)C(C)C)c([N+](=O)[O-])c(OC)c1OC ZINC000170600386 569242984 /nfs/dbraw/zinc/24/29/84/569242984.db2.gz GOHBXLZOSOYMJM-UHFFFAOYSA-N -1 3 403.391 3.107 50 5 HGBAHM COc1ccc(C(=O)[N-]n2cnc3scc(-c4ccco4)c3c2=O)cc1[N+](=O)[O-] ZINC000013149087 569410087 /nfs/dbraw/zinc/41/00/87/569410087.db2.gz DBDGRYXJIIEFGY-UHFFFAOYSA-N -1 3 412.383 3.019 50 5 HGBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(Nc3ccccc3OC)n2)c1 ZINC000009312404 571247147 /nfs/dbraw/zinc/24/71/47/571247147.db2.gz ISYAINXXMOXFJX-UHFFFAOYSA-N -1 3 412.406 3.480 50 5 HGBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000010519454 571304223 /nfs/dbraw/zinc/30/42/23/571304223.db2.gz DKUAZCTWNNZIMW-UHFFFAOYSA-N -1 3 418.471 3.156 50 5 HGBAHM O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cc(Cl)cc(Cl)c1 ZINC000100901389 560762376 /nfs/dbraw/zinc/76/23/76/560762376.db2.gz HYFHXRTXODHYDI-HIFRSBDPSA-N -1 3 406.181 3.194 50 5 HGBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3 ZINC000003007416 568837460 /nfs/dbraw/zinc/83/74/60/568837460.db2.gz AFOYFFRAPWPPFD-UHFFFAOYSA-N -1 3 414.443 3.272 50 5 HGBAHM Cc1cc(C)c2c(=O)[n-]c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc2n1 ZINC000016046123 569028120 /nfs/dbraw/zinc/02/81/20/569028120.db2.gz HXCCOOXGNCBCOR-UHFFFAOYSA-N -1 3 400.416 3.002 50 5 HGBAHM O=C([N-]c1nc2n(n1)[C@H](c1ccccc1)CC(=O)N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016956077 569268348 /nfs/dbraw/zinc/26/83/48/569268348.db2.gz IOOYEZAMYXWJLI-ZDUSSCGKSA-N -1 3 412.793 3.024 50 5 HGBAHM COc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1Br ZINC000004663253 558874466 /nfs/dbraw/zinc/87/44/66/558874466.db2.gz KNJZJSXTSFPCLP-UHFFFAOYSA-N -1 3 410.249 3.493 50 5 HGBAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005198347 559292125 /nfs/dbraw/zinc/29/21/25/559292125.db2.gz MCRTZVVGNNYPOE-UHFFFAOYSA-N -1 3 404.357 3.495 50 5 HGBAHM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC(C)(C)NC2(C)C ZINC000004275275 568962282 /nfs/dbraw/zinc/96/22/82/568962282.db2.gz QIUQCVNDQHVRKP-UHFFFAOYSA-N -1 3 407.448 3.448 50 5 HGBAHM O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1[O-])C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000085404577 568985766 /nfs/dbraw/zinc/98/57/66/568985766.db2.gz FKZLPHNYWJNRJK-ISQHLFTMSA-N -1 3 412.401 3.177 50 5 HGBAHM Cc1nn(-c2ccc(C)cc2)c2ncc(C(=O)Nc3cccc([N+](=O)[O-])c3)c([O-])c12 ZINC000010166812 571295766 /nfs/dbraw/zinc/29/57/66/571295766.db2.gz NSFQLTIEXGAYEQ-UHFFFAOYSA-N -1 3 403.398 3.491 50 5 HGBAHM CCCNc1c2ccccc2oc(=O)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000102513108 560815022 /nfs/dbraw/zinc/81/50/22/560815022.db2.gz GJCQCGMTOJXHEM-UHFFFAOYSA-N -1 3 403.416 3.324 50 5 HGBAHM COc1ccc(OC)c(C[N-]S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1 ZINC000024452674 560829483 /nfs/dbraw/zinc/82/94/83/560829483.db2.gz LBLXNZUIVDTAEY-UHFFFAOYSA-N -1 3 400.840 3.052 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)S1 ZINC000020896016 568649103 /nfs/dbraw/zinc/64/91/03/568649103.db2.gz MBVKIPWAIFJGEZ-GOSISDBHSA-N -1 3 414.443 3.175 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000020896024 568649160 /nfs/dbraw/zinc/64/91/60/568649160.db2.gz YJYUTAHGKDRSPW-SFHVURJKSA-N -1 3 414.443 3.175 50 5 HGBAHM CCCn1cnc2sc(C(=O)[N-]c3cc([N+](=O)[O-])ccc3OC)c(C)c2c1=O ZINC000002921657 568816968 /nfs/dbraw/zinc/81/69/68/568816968.db2.gz SUYVAHPRQGFEOP-UHFFFAOYSA-N -1 3 402.432 3.346 50 5 HGBAHM COC(=O)c1sc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OC)c1C ZINC000002951724 568828863 /nfs/dbraw/zinc/82/88/63/568828863.db2.gz AVHHMOCASWXUDR-UHFFFAOYSA-N -1 3 412.807 3.444 50 5 HGBAHM CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1[N-]c1ccc(OC)cc1[N+](=O)[O-] ZINC000009361166 571251615 /nfs/dbraw/zinc/25/16/15/571251615.db2.gz VCBPGODAOBRQTM-UHFFFAOYSA-N -1 3 412.406 3.116 50 5 HGBAHM C[C@]1(c2ccc([N+](=O)[O-])cc2)[N-]C(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000009584415 571271089 /nfs/dbraw/zinc/27/10/89/571271089.db2.gz FWNVHBKMKHOTTG-QGZVFWFLSA-N -1 3 415.274 3.258 50 5 HGBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)N1 ZINC000004652178 558868759 /nfs/dbraw/zinc/86/87/59/558868759.db2.gz YEOUKCJUEOOJRD-INIZCTEOSA-N -1 3 413.308 3.240 50 5 HGBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000102728725 560822121 /nfs/dbraw/zinc/82/21/21/560822121.db2.gz SIPUPZSEKHAJRB-XUVXKRRUSA-N -1 3 416.393 3.041 50 5 HGBAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccccc2[N+](=O)[O-])CCO1 ZINC000096118372 568698104 /nfs/dbraw/zinc/69/81/04/568698104.db2.gz UKHFDAHBTFYATG-ZBEGNZNMSA-N -1 3 418.475 3.402 50 5 HGBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000002821347 568812196 /nfs/dbraw/zinc/81/21/96/568812196.db2.gz CROOLVWXVDCEJW-UHFFFAOYSA-N -1 3 411.823 3.146 50 5 HGBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2I)cc1 ZINC000003184323 568860077 /nfs/dbraw/zinc/86/00/77/568860077.db2.gz UBIAODIMZCODKA-UHFFFAOYSA-N -1 3 404.185 3.000 50 5 HGBAHM CCCCOc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000006783197 569120634 /nfs/dbraw/zinc/12/06/34/569120634.db2.gz SKEXRTWFRRASLF-HKUYNNGSSA-N -1 3 409.398 3.066 50 5 HGBAHM Cc1cc(OCc2ccc(C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)o2)ccc1[N+](=O)[O-] ZINC000006922164 569182618 /nfs/dbraw/zinc/18/26/18/569182618.db2.gz MZFHHWYWDYEXHK-MRXNPFEDSA-N -1 3 413.308 3.158 50 5 HGBAHM O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040080058 571155187 /nfs/dbraw/zinc/15/51/87/571155187.db2.gz BSQGOBIDQMXUDD-UHFFFAOYSA-N -1 3 407.308 3.016 50 5 HGBAHM CNc1c2ccccc2oc(=O)c1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101361397 560792708 /nfs/dbraw/zinc/79/27/08/560792708.db2.gz BWZRTXXFJZMEEL-UHFFFAOYSA-N -1 3 409.807 3.197 50 5 HGBAHM Cc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002913522 568816082 /nfs/dbraw/zinc/81/60/82/568816082.db2.gz LYGDEMSWQTYXJW-UHFFFAOYSA-N -1 3 421.438 3.300 50 5 HGBAHM Cc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002913522 568816084 /nfs/dbraw/zinc/81/60/84/568816084.db2.gz LYGDEMSWQTYXJW-UHFFFAOYSA-N -1 3 421.438 3.300 50 5 HGBAHM CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000004686121 558895473 /nfs/dbraw/zinc/89/54/73/558895473.db2.gz GDQJSNIIERZGFJ-MRXNPFEDSA-N -1 3 412.851 3.221 50 5 HGBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccncc1 ZINC000017917892 560730560 /nfs/dbraw/zinc/73/05/60/560730560.db2.gz AFCTZKYPTZBVGN-HSALFYBXSA-N -1 3 416.393 3.041 50 5 HGBAHM O=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1cccc([N+](=O)[O-])c1 ZINC000103559244 560843236 /nfs/dbraw/zinc/84/32/36/560843236.db2.gz VKJQQNNZECEUED-DZGCQCFKSA-N -1 3 406.181 3.194 50 5 HGBAHM O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cc(Cl)cc(Cl)c1 ZINC000103563653 560843356 /nfs/dbraw/zinc/84/33/56/560843356.db2.gz HYFHXRTXODHYDI-UKRRQHHQSA-N -1 3 406.181 3.194 50 5 HGBAHM Cc1c([N+](=O)[O-])c(C(=O)[N-]c2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)nn1C ZINC000002781500 568808288 /nfs/dbraw/zinc/80/82/88/568808288.db2.gz ZTEFMFFIOCLEJB-SNVBAGLBSA-N -1 3 419.507 3.200 50 5 HGBAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2cccc([N+](=O)[O-])c2)CCO1 ZINC000005862068 568826495 /nfs/dbraw/zinc/82/64/95/568826495.db2.gz CCVVHHAPYLFUDF-CJNGLKHVSA-N -1 3 418.475 3.402 50 5 HGBAHM O=C(CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1 ZINC000003000252 568836238 /nfs/dbraw/zinc/83/62/38/568836238.db2.gz NAPVTVXQVUJCMP-UHFFFAOYSA-N -1 3 415.456 3.429 50 5 HGBAHM CC(C)OC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-] ZINC000015363479 568881378 /nfs/dbraw/zinc/88/13/78/568881378.db2.gz ZZZAUCZTYRFHJN-INIZCTEOSA-N -1 3 410.423 3.095 50 5 HGBAHM O=c1[n-]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3ccc([N+](=O)[O-])cc3)c12 ZINC000012846976 569010158 /nfs/dbraw/zinc/01/01/58/569010158.db2.gz SKZGVSXRZASGOZ-UHFFFAOYSA-N -1 3 411.443 3.305 50 5 HGBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000009313267 571247193 /nfs/dbraw/zinc/24/71/93/571247193.db2.gz SIPUPZSEKHAJRB-VAMGGRTRSA-N -1 3 416.393 3.041 50 5 HGBAHM C[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000032927620 524746383 /nfs/dbraw/zinc/74/63/83/524746383.db2.gz ASXXCVXXKUVFFX-NSHDSACASA-N -1 3 410.402 3.422 50 5 HGBAHM Cc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013582235 558845089 /nfs/dbraw/zinc/84/50/89/558845089.db2.gz TUHGGHNGNPMCAZ-MPGHIAIKSA-N -1 3 423.347 3.007 50 5 HGBAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(I)cc2F)c1 ZINC000095634832 560605014 /nfs/dbraw/zinc/60/50/14/560605014.db2.gz CNHACKDMARRQQY-UHFFFAOYSA-N -1 3 422.175 3.139 50 5 HGBAHM CCCCOc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000103140264 560838774 /nfs/dbraw/zinc/83/87/74/560838774.db2.gz SKEXRTWFRRASLF-IEBWSBKVSA-N -1 3 409.398 3.066 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1 ZINC000020896607 568649191 /nfs/dbraw/zinc/64/91/91/568649191.db2.gz PNEUNDDDYXDVCK-SFHVURJKSA-N -1 3 414.443 3.175 50 5 HGBAHM Cc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)oc3ccccc3c1O2 ZINC000013657800 558851281 /nfs/dbraw/zinc/85/12/81/558851281.db2.gz HEUDTEUHXCTBOV-HNNXBMFYSA-N -1 3 403.350 3.379 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000020896447 568649154 /nfs/dbraw/zinc/64/91/54/568649154.db2.gz HDOCUYXOKQZYRP-SFHVURJKSA-N -1 3 414.443 3.175 50 5 HGBAHM COc1ccc(C(=O)O[C@H](C)c2nc(=O)c3c(C)c(C)sc3[n-]2)cc1[N+](=O)[O-] ZINC000005640097 560635407 /nfs/dbraw/zinc/63/54/07/560635407.db2.gz FWAGPPXRTXGYJG-SECBINFHSA-N -1 3 403.416 3.436 50 5 HGBAHM COc1cc(C(=O)[N-]c2nc3c(s2)C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC ZINC000001132806 568773266 /nfs/dbraw/zinc/77/32/66/568773266.db2.gz LHCDYLYQGFHTQT-UHFFFAOYSA-N -1 3 405.432 3.476 50 5 HGBAHM Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1cc(Cl)ccc1N1CCN(C)CC1 ZINC000072274876 558700860 /nfs/dbraw/zinc/70/08/60/558700860.db2.gz FJTJWCDZPXUVOU-UHFFFAOYSA-N -1 3 424.910 3.109 50 5 HGBAHM Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccccc4[O-])CC3)ccc2[N+](=O)[O-])n1 ZINC000020353019 568599634 /nfs/dbraw/zinc/59/96/34/568599634.db2.gz ZLXRIJZPVPDUPY-UHFFFAOYSA-N -1 3 421.457 3.065 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccccc2OCc2ccccc2[N+](=O)[O-])S1 ZINC000020896440 568649140 /nfs/dbraw/zinc/64/91/40/568649140.db2.gz XIZCEBGMOOTGOX-GOSISDBHSA-N -1 3 414.443 3.175 50 5 HGBAHM O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000097218378 568769809 /nfs/dbraw/zinc/76/98/09/568769809.db2.gz SOCSLKZKKWBWQD-UHFFFAOYSA-N -1 3 401.810 3.213 50 5 HGBAHM Cc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915414 569390888 /nfs/dbraw/zinc/39/08/88/569390888.db2.gz TUHGGHNGNPMCAZ-HDMKZQKVSA-N -1 3 423.347 3.007 50 5 HGBAHM CCOC(=O)CSc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000009366871 571252178 /nfs/dbraw/zinc/25/21/78/571252178.db2.gz RCVKDRGCLCDVKN-UHFFFAOYSA-N -1 3 402.841 3.007 50 5 HGBAHM C[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F ZINC000032927622 524492553 /nfs/dbraw/zinc/49/25/53/524492553.db2.gz ASXXCVXXKUVFFX-LLVKDONJSA-N -1 3 410.402 3.422 50 5 HGBAHM CCCCOc1ccc(-n2c([O-])c3onc(-c4ccc([N+](=O)[O-])cc4)c3c2O)cc1 ZINC000100840992 560759799 /nfs/dbraw/zinc/75/97/99/560759799.db2.gz SKEXRTWFRRASLF-MJGOQNOKSA-N -1 3 409.398 3.066 50 5 HGBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccccc1 ZINC000103577591 560843526 /nfs/dbraw/zinc/84/35/26/560843526.db2.gz XBZVSHPSYCLFJU-FPOVZHCZSA-N -1 3 412.405 3.377 50 5 HGBAHM Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000001070705 568765388 /nfs/dbraw/zinc/76/53/88/568765388.db2.gz NDUDDYRBTWBKPT-LJQANCHMSA-N -1 3 403.398 3.210 50 5 HGBAHM COc1ccc(S(=O)(=O)[N-]Cc2csc(-c3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000012807954 568980390 /nfs/dbraw/zinc/98/03/90/568980390.db2.gz ZAAWTCJFUFBQAE-UHFFFAOYSA-N -1 3 405.457 3.205 50 5 HGBAHM CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000001002280 568762230 /nfs/dbraw/zinc/76/22/30/568762230.db2.gz PUISKNKRXATKKG-UHFFFAOYSA-N -1 3 405.432 3.096 50 5 HGBAHM O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001434645 568942175 /nfs/dbraw/zinc/94/21/75/568942175.db2.gz VHRVTBLOTQPAHU-IBGZPJMESA-N -1 3 404.382 3.212 50 5 HGBAHM Cc1c([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cnn1-c1ccc(C)cc1 ZINC000032808841 525900161 /nfs/dbraw/zinc/90/01/61/525900161.db2.gz QQCJPYXFNTYSIE-CQSZACIVSA-N -1 3 400.460 3.437 50 5 HGBAHM COc1ccc(Br)cc1C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000004550715 558678383 /nfs/dbraw/zinc/67/83/83/558678383.db2.gz IFNSHZDVLBOHGX-UHFFFAOYSA-N -1 3 410.249 3.493 50 5 HGBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@H](C)C[C@H](C)C3)n2)c1 ZINC000017206695 558825690 /nfs/dbraw/zinc/82/56/90/558825690.db2.gz DFPJNFKYQFGQPW-TXEJJXNPSA-N -1 3 402.455 3.210 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)S1 ZINC000020896018 568649065 /nfs/dbraw/zinc/64/90/65/568649065.db2.gz MBVKIPWAIFJGEZ-SFHVURJKSA-N -1 3 414.443 3.175 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000020896021 568649164 /nfs/dbraw/zinc/64/91/64/568649164.db2.gz YJYUTAHGKDRSPW-GOSISDBHSA-N -1 3 414.443 3.175 50 5 HGBAHM COc1ccc(S(=O)(=O)[N-][C@H](c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1 ZINC000032895701 525075111 /nfs/dbraw/zinc/07/51/11/525075111.db2.gz YLUCKDFKCGSZDJ-IBGZPJMESA-N -1 3 422.459 3.050 50 5 HGBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1csc(-c2cccc(F)c2)n1 ZINC000005137712 559251382 /nfs/dbraw/zinc/25/13/82/559251382.db2.gz BANMHXUWBOTOLI-UHFFFAOYSA-N -1 3 407.448 3.378 50 5 HGBAHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001049603 568764647 /nfs/dbraw/zinc/76/46/47/568764647.db2.gz HIOHHDUGFZNPKC-VIFPVBQESA-N -1 3 418.258 3.207 50 5 HGBAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc([N+](=O)[O-])c2)CCO1 ZINC000005862086 568826470 /nfs/dbraw/zinc/82/64/70/568826470.db2.gz CCVVHHAPYLFUDF-CZUORRHYSA-N -1 3 418.475 3.402 50 5 HGBAHM O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1 ZINC000003641603 568922023 /nfs/dbraw/zinc/92/20/23/568922023.db2.gz NKKHNXJKSMMIIF-QGZVFWFLSA-N -1 3 423.341 3.008 50 5 HGBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)C[C@H](C)C3)n2)c1 ZINC000017206699 569276633 /nfs/dbraw/zinc/27/66/33/569276633.db2.gz DFPJNFKYQFGQPW-RYUDHWBXSA-N -1 3 402.455 3.210 50 5 HGBAHM CCOC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCC2 ZINC000002249492 569323451 /nfs/dbraw/zinc/32/34/51/569323451.db2.gz NKLOEXVMHMCGID-UHFFFAOYSA-N -1 3 405.388 3.482 50 5 HGBAHM COc1ccc(Nc2nc([N-]c3cc(OC)ccc3OC)nc(N)c2[N+](=O)[O-])cc1 ZINC000009312302 571247131 /nfs/dbraw/zinc/24/71/31/571247131.db2.gz OVGJSPBSOXXOQJ-UHFFFAOYSA-N -1 3 412.406 3.480 50 5 HGBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccccc1 ZINC000100843264 560759786 /nfs/dbraw/zinc/75/97/86/560759786.db2.gz XBZVSHPSYCLFJU-CTNGQTDRSA-N -1 3 412.405 3.377 50 5 HGBAHM COc1ccc(-c2nc([N-]C(=O)c3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1OC ZINC000008116866 568492090 /nfs/dbraw/zinc/49/20/90/568492090.db2.gz DKXJHOJXCFXTJI-UHFFFAOYSA-N -1 3 403.782 3.303 50 5 HGBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C)c3nc[nH]n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095455210 568616630 /nfs/dbraw/zinc/61/66/30/568616630.db2.gz IXRMIZMZFPXVDA-ZDUSSCGKSA-N -1 3 416.463 3.304 50 5 HGBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C)c3nnc[nH]3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095455210 568616633 /nfs/dbraw/zinc/61/66/33/568616633.db2.gz IXRMIZMZFPXVDA-ZDUSSCGKSA-N -1 3 416.463 3.304 50 5 HGBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cccnc1 ZINC000226985184 568825849 /nfs/dbraw/zinc/82/58/49/568825849.db2.gz SIPUPZSEKHAJRB-SLFFLAALSA-N -1 3 416.393 3.041 50 5 HGBAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc([N+](=O)[O-])c2)CCO1 ZINC000005862254 568826506 /nfs/dbraw/zinc/82/65/06/568826506.db2.gz CCVVHHAPYLFUDF-XJKSGUPXSA-N -1 3 418.475 3.402 50 5 HGBAHM CC(C)OC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc(F)c1)c1ccccc1[N+](=O)[O-] ZINC000031071109 568912102 /nfs/dbraw/zinc/91/21/02/568912102.db2.gz XAGUWZDMRMIKKC-MRXNPFEDSA-N -1 3 410.423 3.095 50 5 HGBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002083588 569277844 /nfs/dbraw/zinc/27/78/44/569277844.db2.gz LVEXRTDVSQYNMD-UHFFFAOYSA-N -1 3 411.823 3.146 50 5 HGBAHM COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(Br)c1[O-] ZINC000022591667 559015022 /nfs/dbraw/zinc/01/50/22/559015022.db2.gz BCTMUPBXZXWQOZ-UHFFFAOYSA-N -1 3 422.279 3.394 50 5 HGBAHM C[C@H]1CCc2c(sc3[n-]c(COC(=O)c4ccc([N+](=O)[O-])s4)nc(=O)c23)C1 ZINC000003338266 568855610 /nfs/dbraw/zinc/85/56/10/568855610.db2.gz HNQKVJNCUVSOPG-QMMMGPOBSA-N -1 3 405.457 3.436 50 5 HGBAHM O=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)N1NC=C[C@]1([O-])C(F)(F)F ZINC000006925913 569183484 /nfs/dbraw/zinc/18/34/84/569183484.db2.gz MZGGONGSBZQBMF-KRWDZBQOSA-N -1 3 409.320 3.256 50 5 HGBAHM O=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000006925911 569183496 /nfs/dbraw/zinc/18/34/96/569183496.db2.gz MZGGONGSBZQBMF-QGZVFWFLSA-N -1 3 409.320 3.256 50 5 HGBAHM O=C([N-]c1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000016956076 569268329 /nfs/dbraw/zinc/26/83/29/569268329.db2.gz IOOYEZAMYXWJLI-CYBMUJFWSA-N -1 3 412.793 3.024 50 5 HGBAHM C[C@@]1(c2ccc([N+](=O)[O-])cc2)[N-]C(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000009584412 571271135 /nfs/dbraw/zinc/27/11/35/571271135.db2.gz FWNVHBKMKHOTTG-KRWDZBQOSA-N -1 3 415.274 3.258 50 5 HGBAHM Cc1cc(C(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccncc2)ccc1[N+](=O)[O-] ZINC000013571990 558844573 /nfs/dbraw/zinc/84/45/73/558844573.db2.gz AVBZINOYSKUIHF-UHFFFAOYSA-N -1 3 401.382 3.059 50 5 HGBAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2cccc([N+](=O)[O-])c2)CCO1 ZINC000005862230 568826498 /nfs/dbraw/zinc/82/64/98/568826498.db2.gz CCVVHHAPYLFUDF-BBRMVZONSA-N -1 3 418.475 3.402 50 5 HGBAHM C[C@@H]1CCc2c(sc3[n-]c(COC(=O)c4ccc([N+](=O)[O-])s4)nc(=O)c23)C1 ZINC000003338267 568883185 /nfs/dbraw/zinc/88/31/85/568883185.db2.gz HNQKVJNCUVSOPG-MRVPVSSYSA-N -1 3 405.457 3.436 50 5 HGBAHM Nc1nc([N-]c2ccccc2F)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000054147627 569059865 /nfs/dbraw/zinc/05/98/65/569059865.db2.gz GAIJXXOEMYZFDV-UHFFFAOYSA-N -1 3 423.452 3.172 50 5 HGBAHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1ccc(-c2ccc(F)cc2)o1 ZINC000032759613 525475292 /nfs/dbraw/zinc/47/52/92/525475292.db2.gz CHHYLTCZTJTCAX-UHFFFAOYSA-N -1 3 406.391 3.481 50 5 HGBAHM Cc1c([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cnn1-c1ccc(C)cc1 ZINC000032808843 525922719 /nfs/dbraw/zinc/92/27/19/525922719.db2.gz QQCJPYXFNTYSIE-AWEZNQCLSA-N -1 3 400.460 3.437 50 5 HGBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccncc1 ZINC000102736320 560822975 /nfs/dbraw/zinc/82/29/75/560822975.db2.gz AFCTZKYPTZBVGN-XUVXKRRUSA-N -1 3 416.393 3.041 50 5 HGBAHM O=C1[C@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1cccc([N+](=O)[O-])c1 ZINC000103559238 560843298 /nfs/dbraw/zinc/84/32/98/560843298.db2.gz VKJQQNNZECEUED-ZFWWWQNUSA-N -1 3 406.181 3.194 50 5 HGBAHM O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cc(Cl)cc(Cl)c1 ZINC000103563664 560843304 /nfs/dbraw/zinc/84/33/04/560843304.db2.gz HYFHXRTXODHYDI-ZFWWWQNUSA-N -1 3 406.181 3.194 50 5 HGBAHM Cc1ccc(NC(=O)N2[N-]C(=O)CC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1 ZINC000004052757 132270231 /nfs/dbraw/zinc/27/02/31/132270231.db2.gz JQJFDGYRUINQEZ-UHFFFAOYSA-N -1 3 409.446 3.211 50 5 HGBAHM COc1ccc(S(=O)(=O)[N-][C@@H](c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1 ZINC000032895702 525071676 /nfs/dbraw/zinc/07/16/76/525071676.db2.gz YLUCKDFKCGSZDJ-LJQANCHMSA-N -1 3 422.459 3.050 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccccc2OCc2ccccc2[N+](=O)[O-])S1 ZINC000020896442 568649151 /nfs/dbraw/zinc/64/91/51/568649151.db2.gz XIZCEBGMOOTGOX-SFHVURJKSA-N -1 3 414.443 3.175 50 5 HGBAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccccc2[N+](=O)[O-])CCO1 ZINC000096118373 568698216 /nfs/dbraw/zinc/69/82/16/568698216.db2.gz UKHFDAHBTFYATG-BDJLRTHQSA-N -1 3 418.475 3.402 50 5 HGBAHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001049605 568764634 /nfs/dbraw/zinc/76/46/34/568764634.db2.gz HIOHHDUGFZNPKC-SECBINFHSA-N -1 3 418.258 3.207 50 5 HGBAHM Cc1cccc([C@H]2Nc3ccccc3C(=O)N2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000001070702 568765340 /nfs/dbraw/zinc/76/53/40/568765340.db2.gz NDUDDYRBTWBKPT-IBGZPJMESA-N -1 3 403.398 3.210 50 5 HGBAHM COc1c([O-])ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-] ZINC000002744908 568805774 /nfs/dbraw/zinc/80/57/74/568805774.db2.gz GXEUAJPACXWYRQ-MRXNPFEDSA-N -1 3 413.415 3.386 50 5 HGBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000002742706 568805887 /nfs/dbraw/zinc/80/58/87/568805887.db2.gz AITLBMNFYGDKMT-UHFFFAOYSA-N -1 3 411.823 3.146 50 5 HGBAHM CC(C)OC(=O)C[C@H]([N-]S(=O)(=O)c1cccc(F)c1)c1ccccc1[N+](=O)[O-] ZINC000031071112 568912153 /nfs/dbraw/zinc/91/21/53/568912153.db2.gz XAGUWZDMRMIKKC-INIZCTEOSA-N -1 3 410.423 3.095 50 5 HGBAHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]Cc1csc(-c2ccccc2)n1 ZINC000012817120 568990090 /nfs/dbraw/zinc/99/00/90/568990090.db2.gz TXUHENFJQGDTSW-UHFFFAOYSA-N -1 3 405.457 3.205 50 5 HGBAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc([S@@](C)=O)cc1 ZINC000089904917 569268173 /nfs/dbraw/zinc/26/81/73/569268173.db2.gz GKUNXMVZNPPOBF-ZZDSUILFSA-N -1 3 402.881 3.025 50 5 HGBAHM COc1cc(C(=O)[N-]c2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])cc1OC ZINC000009659399 569393694 /nfs/dbraw/zinc/39/36/94/569393694.db2.gz AVAMKYZBZWNDTL-UHFFFAOYSA-N -1 3 404.360 3.382 50 5 HGBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccncc1 ZINC000009191018 571235670 /nfs/dbraw/zinc/23/56/70/571235670.db2.gz AFCTZKYPTZBVGN-VAMGGRTRSA-N -1 3 416.393 3.041 50 5 HGBAHM O=C([N-]c1ccc(Br)cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100480411 559208840 /nfs/dbraw/zinc/20/88/40/559208840.db2.gz VWRAQAPTTZKYCR-UHFFFAOYSA-N -1 3 411.124 3.426 50 5 HGBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3onc(-c4ccc(Cl)cc4Cl)c3c2O)cc1 ZINC000101039268 560767125 /nfs/dbraw/zinc/76/71/25/560767125.db2.gz SDGHOJSHRSGDFO-HIFRSBDPSA-N -1 3 406.181 3.194 50 5 HGBAHM COC(=O)c1sc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OC)c1C ZINC000002114736 569284045 /nfs/dbraw/zinc/28/40/45/569284045.db2.gz UJIQUDBFNGDSKH-UHFFFAOYSA-N -1 3 412.807 3.444 50 5 HGBAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)oc3ccccc3c1O2 ZINC000013657802 558851285 /nfs/dbraw/zinc/85/12/85/558851285.db2.gz HEUDTEUHXCTBOV-OAHLLOKOSA-N -1 3 403.350 3.379 50 5 HGBAHM COc1ccc(Cc2nnc([N-]C(=O)c3ccc(OC)c([N+](=O)[O-])c3)s2)cc1 ZINC000004679206 558881908 /nfs/dbraw/zinc/88/19/08/558881908.db2.gz ZKUVLNBSRHPQAB-UHFFFAOYSA-N -1 3 400.416 3.307 50 5 HGBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccccc1 ZINC000103577586 560843529 /nfs/dbraw/zinc/84/35/29/560843529.db2.gz XBZVSHPSYCLFJU-PZJWPPBQSA-N -1 3 412.405 3.377 50 5 HGBAHM COc1cccc(-n2c3nc4c5ccccc5c(=O)[n-]n4c(=O)c3sc2=S)c1 ZINC000021729555 568751900 /nfs/dbraw/zinc/75/19/00/568751900.db2.gz QPQQWVVAUZYAHG-UHFFFAOYSA-N -1 3 408.464 3.279 50 5 HGBAHM O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[O-])C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000085404574 568985720 /nfs/dbraw/zinc/98/57/20/568985720.db2.gz FKZLPHNYWJNRJK-YQORSWRPSA-N -1 3 412.401 3.177 50 5 HGBAHM Cc1cc(OCc2ccc(C(=O)N3NC=C[C@]3([O-])C(F)(F)F)o2)ccc1[N+](=O)[O-] ZINC000006922165 569182646 /nfs/dbraw/zinc/18/26/46/569182646.db2.gz MZFHHWYWDYEXHK-INIZCTEOSA-N -1 3 413.308 3.158 50 5 HGBAHM Cc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915412 569390863 /nfs/dbraw/zinc/39/08/63/569390863.db2.gz TUHGGHNGNPMCAZ-RLFYNMQTSA-N -1 3 423.347 3.007 50 5 HGBAHM O=[N+]([O-])c1ccc(N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c2ncccc12 ZINC000012526737 132361729 /nfs/dbraw/zinc/36/17/29/132361729.db2.gz ILWQDQPAHVEQDY-UHFFFAOYSA-N -1 3 418.500 3.152 50 5 HGBAHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015993864 558765708 /nfs/dbraw/zinc/76/57/08/558765708.db2.gz GGNUPWHQAWPOAY-UHFFFAOYSA-N -1 3 421.457 3.377 50 5 HGBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1csc(-c2ccc(F)cc2)n1 ZINC000005137642 559251272 /nfs/dbraw/zinc/25/12/72/559251272.db2.gz SEVYIJFXJSDVFC-UHFFFAOYSA-N -1 3 407.448 3.378 50 5 HGBAHM Nc1nc(N2CCN(Cc3ccccc3)CC2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000020291519 568597479 /nfs/dbraw/zinc/59/74/79/568597479.db2.gz SIIGOGBHZRDUQY-UHFFFAOYSA-N -1 3 423.452 3.172 50 5 HGBAHM COc1ccc(Cc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000096298259 568719929 /nfs/dbraw/zinc/71/99/29/568719929.db2.gz YCYCMNVIBRFXQX-UHFFFAOYSA-N -1 3 400.416 3.307 50 5 HGBAHM Cc1c([N+](=O)[O-])c(C(=O)[N-]c2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)nn1C ZINC000002781499 568808448 /nfs/dbraw/zinc/80/84/48/568808448.db2.gz ZTEFMFFIOCLEJB-JTQLQIEISA-N -1 3 419.507 3.200 50 5 HGBAHM O=C(CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1)NC1CCCCC1 ZINC000002999777 568836323 /nfs/dbraw/zinc/83/63/23/568836323.db2.gz BILCEMFYYPPEFB-UHFFFAOYSA-N -1 3 421.504 3.240 50 5 HGBAHM O=c1[n-]nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1C1CCCCC1 ZINC000015924112 569021491 /nfs/dbraw/zinc/02/14/91/569021491.db2.gz OCLBVUCPJACMCY-UHFFFAOYSA-N -1 3 402.436 3.327 50 5 HGBAHM CCOC(=O)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000004686119 558895392 /nfs/dbraw/zinc/89/53/92/558895392.db2.gz GDQJSNIIERZGFJ-INIZCTEOSA-N -1 3 412.851 3.221 50 5 HGBAHM COc1ccc(Oc2cc([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002735426 568804406 /nfs/dbraw/zinc/80/44/06/568804406.db2.gz FRZIAIPAFVZFID-UHFFFAOYSA-N -1 3 413.346 3.290 50 5 HGBAHM O=C([N-]N1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000001434646 568942125 /nfs/dbraw/zinc/94/21/25/568942125.db2.gz VHRVTBLOTQPAHU-LJQANCHMSA-N -1 3 404.382 3.212 50 5 HGBAHM O=C(Nc1ccccc1[O-])c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000001445481 568983437 /nfs/dbraw/zinc/98/34/37/568983437.db2.gz HRXIWZIAWKWKCF-UHFFFAOYSA-N -1 3 403.350 3.353 50 5 HGBAHM Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c([O-])c12 ZINC000007424079 569237729 /nfs/dbraw/zinc/23/77/29/569237729.db2.gz XEYGOZICRWEKHN-UHFFFAOYSA-N -1 3 407.361 3.322 50 5 HGBAHM CC(C)Cc1nnc([N-]C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)s1 ZINC000009778567 571285005 /nfs/dbraw/zinc/28/50/05/571285005.db2.gz JMTPDAQBSUDWBA-UHFFFAOYSA-N -1 3 419.492 3.177 50 5 HGBAHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000015993914 558765795 /nfs/dbraw/zinc/76/57/95/558765795.db2.gz GSAFBCAXGIBMOC-UHFFFAOYSA-N -1 3 421.457 3.233 50 5 HGBAHM COc1ccc(C(=O)O[C@@H](C)c2nc(=O)c3c(C)c(C)sc3[n-]2)cc1[N+](=O)[O-] ZINC000005640105 560635354 /nfs/dbraw/zinc/63/53/54/560635354.db2.gz FWAGPPXRTXGYJG-VIFPVBQESA-N -1 3 403.416 3.436 50 5 HGBAHM COc1c([O-])ccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1[N+](=O)[O-] ZINC000002744907 568805761 /nfs/dbraw/zinc/80/57/61/568805761.db2.gz GXEUAJPACXWYRQ-INIZCTEOSA-N -1 3 413.415 3.386 50 5 HGBAHM O=C([N-]N1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1 ZINC000003641601 568922115 /nfs/dbraw/zinc/92/21/15/568922115.db2.gz NKKHNXJKSMMIIF-KRWDZBQOSA-N -1 3 423.341 3.008 50 5 HGBAHM O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1[O-])C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000085404582 568985586 /nfs/dbraw/zinc/98/55/86/568985586.db2.gz FKZLPHNYWJNRJK-ZRDDSIGQSA-N -1 3 412.401 3.177 50 5 HGBAHM O=C(Nc1cccc(I)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040070153 571151137 /nfs/dbraw/zinc/15/11/37/571151137.db2.gz UPWYPLNWPCXBGY-UHFFFAOYSA-N -1 3 408.155 3.328 50 5 HGBAHM COc1cc(C(=O)OCc2cc(=O)oc3c(C)c([O-])ccc23)c([N+](=O)[O-])cc1OC ZINC000005245803 560550427 /nfs/dbraw/zinc/55/04/27/560550427.db2.gz UCXTZZBTENXGJY-UHFFFAOYSA-N -1 3 415.354 3.089 50 5 HGBAHM COc1ccc(Cc2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1OC ZINC000005563113 560619016 /nfs/dbraw/zinc/61/90/16/560619016.db2.gz VWOLIHKSYMOLOF-UHFFFAOYSA-N -1 3 400.416 3.307 50 5 HGBAHM O=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1cccc([N+](=O)[O-])c1 ZINC000101053155 560767756 /nfs/dbraw/zinc/76/77/56/560767756.db2.gz VKJQQNNZECEUED-HIFRSBDPSA-N -1 3 406.181 3.194 50 5 HGBAHM O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1cc(Cl)cc(Cl)c1 ZINC000103563660 560843263 /nfs/dbraw/zinc/84/32/63/560843263.db2.gz HYFHXRTXODHYDI-DZGCQCFKSA-N -1 3 406.181 3.194 50 5 HGBAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccccc2[N+](=O)[O-])CCO1 ZINC000096118371 568698057 /nfs/dbraw/zinc/69/80/57/568698057.db2.gz UKHFDAHBTFYATG-BZNIZROVSA-N -1 3 418.475 3.402 50 5 HGBAHM COc1ccc([N-]C(=O)c2cc3c(nc4c(C)cccn4c3=O)s2)c([N+](=O)[O-])c1 ZINC000096347319 568737909 /nfs/dbraw/zinc/73/79/09/568737909.db2.gz RIHCOWWXIVHRRY-UHFFFAOYSA-N -1 3 410.411 3.387 50 5 HGBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000005473800 560593525 /nfs/dbraw/zinc/59/35/25/560593525.db2.gz NLRMBJVTRUXQLV-UHFFFAOYSA-N -1 3 411.823 3.146 50 5 HGBAHM CC(C)c1c([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000024425670 560789377 /nfs/dbraw/zinc/78/93/77/560789377.db2.gz WSQBOMQXOWIFDW-UHFFFAOYSA-N -1 3 416.459 3.008 50 5 HGBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3onc(-c4ccc(Cl)cc4Cl)c3c2O)cc1 ZINC000103560732 560843286 /nfs/dbraw/zinc/84/32/86/560843286.db2.gz SDGHOJSHRSGDFO-ZFWWWQNUSA-N -1 3 406.181 3.194 50 5 HGBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)N1 ZINC000000653591 568457822 /nfs/dbraw/zinc/45/78/22/568457822.db2.gz YEOUKCJUEOOJRD-MRXNPFEDSA-N -1 3 413.308 3.240 50 5 HGBAHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(I)cc2F)cc1 ZINC000096111305 568693139 /nfs/dbraw/zinc/69/31/39/568693139.db2.gz LKAYBVBYJPZVSF-UHFFFAOYSA-N -1 3 422.175 3.139 50 5 HGBAHM O=C(Nc1ccccc1[O-])c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000001022690 568763342 /nfs/dbraw/zinc/76/33/42/568763342.db2.gz HJOKPMVCBHUXQL-UHFFFAOYSA-N -1 3 403.350 3.353 50 5 HGBAHM CC(C)OC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-] ZINC000015363478 568881394 /nfs/dbraw/zinc/88/13/94/568881394.db2.gz ZZZAUCZTYRFHJN-MRXNPFEDSA-N -1 3 410.423 3.095 50 5 HGBAHM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCC2 ZINC000002080091 569274866 /nfs/dbraw/zinc/27/48/66/569274866.db2.gz LJDJGFMWQIYNKK-UHFFFAOYSA-N -1 3 405.388 3.482 50 5 HGBAHM O=C(Nc1cc2c(cc1Br)OCCO2)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000040079837 571154956 /nfs/dbraw/zinc/15/49/56/571154956.db2.gz DURYXEYYTMLZKY-UHFFFAOYSA-N -1 3 419.191 3.257 50 5 HGBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3onc(-c4ccc(Cl)cc4Cl)c3c2O)cc1 ZINC000103560743 560843252 /nfs/dbraw/zinc/84/32/52/560843252.db2.gz SDGHOJSHRSGDFO-UKRRQHHQSA-N -1 3 406.181 3.194 50 5 HGBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3onc(-c4ccc(Cl)cc4Cl)c3c2O)cc1 ZINC000103560738 560843292 /nfs/dbraw/zinc/84/32/92/560843292.db2.gz SDGHOJSHRSGDFO-DZGCQCFKSA-N -1 3 406.181 3.194 50 5 HGBAHM O=c1[n-]n(C2CCSCC2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)SCC(=O)N2 ZINC000096117841 568697384 /nfs/dbraw/zinc/69/73/84/568697384.db2.gz KPKJALYRKDMXLD-HNNXBMFYSA-N -1 3 406.489 3.340 50 5 HGBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccncc1 ZINC000226991340 568826342 /nfs/dbraw/zinc/82/63/42/568826342.db2.gz AFCTZKYPTZBVGN-SLFFLAALSA-N -1 3 416.393 3.041 50 5 HGBAHM O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[O-])C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000085404579 568985644 /nfs/dbraw/zinc/98/56/44/568985644.db2.gz FKZLPHNYWJNRJK-CAZKKTPXSA-N -1 3 412.401 3.177 50 5 HGBAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc([S@@](C)=O)cc1 ZINC000089904916 569268204 /nfs/dbraw/zinc/26/82/04/569268204.db2.gz GKUNXMVZNPPOBF-JUZXBQNTSA-N -1 3 402.881 3.025 50 5 HGBAHM O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)Nc1ccccc1 ZINC000009369116 571252516 /nfs/dbraw/zinc/25/25/16/571252516.db2.gz WEUWQWXHOZFQGO-UHFFFAOYSA-N -1 3 415.456 3.429 50 5 HGBAHM O=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NOC2=C([O-])N1c1cccc([N+](=O)[O-])c1 ZINC000103559249 560843040 /nfs/dbraw/zinc/84/30/40/560843040.db2.gz VKJQQNNZECEUED-UKRRQHHQSA-N -1 3 406.181 3.194 50 5 HGBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@H](C)C[C@@H](C)C3)n2)c1 ZINC000009287149 132338179 /nfs/dbraw/zinc/33/81/79/132338179.db2.gz DFPJNFKYQFGQPW-VXGBXAGGSA-N -1 3 402.455 3.210 50 5 HGBAHM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2I)c1 ZINC000014254648 559162023 /nfs/dbraw/zinc/16/20/23/559162023.db2.gz AVCWTYMQGVYRRE-UHFFFAOYSA-N -1 3 404.185 3.000 50 5 HGBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C)c3nc[nH]n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095455211 568616765 /nfs/dbraw/zinc/61/67/65/568616765.db2.gz IXRMIZMZFPXVDA-CYBMUJFWSA-N -1 3 416.463 3.304 50 5 HGBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C)c3nnc[nH]3)c([N+](=O)[O-])c2)c(C)c1 ZINC000095455211 568616766 /nfs/dbraw/zinc/61/67/66/568616766.db2.gz IXRMIZMZFPXVDA-CYBMUJFWSA-N -1 3 416.463 3.304 50 5 HGBAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccccc2[N+](=O)[O-])CCO1 ZINC000096118374 568698009 /nfs/dbraw/zinc/69/80/09/568698009.db2.gz UKHFDAHBTFYATG-MEDUHNTESA-N -1 3 418.475 3.402 50 5 HGBAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005198471 559292161 /nfs/dbraw/zinc/29/21/61/559292161.db2.gz LRWBJSYOEAIFCU-UHFFFAOYSA-N -1 3 404.357 3.495 50 5 HGBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccccc1 ZINC000103577579 560843483 /nfs/dbraw/zinc/84/34/83/560843483.db2.gz XBZVSHPSYCLFJU-TZIWHRDSSA-N -1 3 412.405 3.377 50 5 HGBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]Nc2c(F)c(F)c(F)c(F)c2F)ccc1Cl ZINC000019943901 568585971 /nfs/dbraw/zinc/58/59/71/568585971.db2.gz BRIQUWDTLVIXPK-UHFFFAOYSA-N -1 3 417.699 3.249 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1 ZINC000020896604 568649125 /nfs/dbraw/zinc/64/91/25/568649125.db2.gz PNEUNDDDYXDVCK-GOSISDBHSA-N -1 3 414.443 3.175 50 5 HGBAHM O=c1[n-]n(C2CCSCC2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)SCC(=O)N2 ZINC000096117840 568697478 /nfs/dbraw/zinc/69/74/78/568697478.db2.gz KPKJALYRKDMXLD-OAHLLOKOSA-N -1 3 406.489 3.340 50 5 HGBAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2I)cc1[N+](=O)[O-] ZINC000003833487 568927088 /nfs/dbraw/zinc/92/70/88/568927088.db2.gz OPAYZYSFVKQBHX-UHFFFAOYSA-N -1 3 418.212 3.309 50 5 HGBAHM O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCc2nc(Cc3ccccc3)[n-]c(=O)c2C1 ZINC000004156656 568947175 /nfs/dbraw/zinc/94/71/75/568947175.db2.gz SNDUKJWVAJTYIN-UHFFFAOYSA-N -1 3 424.844 3.121 50 5 HGBAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc([S@](C)=O)cc1 ZINC000089904914 569268222 /nfs/dbraw/zinc/26/82/22/569268222.db2.gz GKUNXMVZNPPOBF-CCGUKBGLSA-N -1 3 402.881 3.025 50 5 HGBAHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1I ZINC000009526080 569393496 /nfs/dbraw/zinc/39/34/96/569393496.db2.gz OJZGUVHFXXZZPJ-UHFFFAOYSA-N -1 3 418.212 3.309 50 5 HGBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cccnc1 ZINC000017862188 560729700 /nfs/dbraw/zinc/72/97/00/560729700.db2.gz SIPUPZSEKHAJRB-HSALFYBXSA-N -1 3 416.393 3.041 50 5 HGBAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000020896445 568649170 /nfs/dbraw/zinc/64/91/70/568649170.db2.gz HDOCUYXOKQZYRP-GOSISDBHSA-N -1 3 414.443 3.175 50 5 HGBAHM Cc1nc2sccc2c(=O)n1[N-]C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000021903958 568760035 /nfs/dbraw/zinc/76/00/35/568760035.db2.gz RZGRXIPZTGFYPP-UHFFFAOYSA-N -1 3 413.459 3.049 50 5 HGBAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OC)c1C ZINC000001113188 568770609 /nfs/dbraw/zinc/77/06/09/568770609.db2.gz XOWJULPICLFHOY-UHFFFAOYSA-N -1 3 419.459 3.486 50 5 HGBAHM COC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(=O)OC)c1C ZINC000002747519 568806006 /nfs/dbraw/zinc/80/60/06/568806006.db2.gz JMTLDLUNRKYYKY-UHFFFAOYSA-N -1 3 412.807 3.444 50 5 HGBAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccc([S@](C)=O)cc1 ZINC000089904915 569268195 /nfs/dbraw/zinc/26/81/95/569268195.db2.gz GKUNXMVZNPPOBF-VKTRGTBVSA-N -1 3 402.881 3.025 50 5 HGBAHM