smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896240 569427370 /nfs/dbraw/zinc/42/73/70/569427370.db2.gz ADDYDJRJOABJTP-QHCPKHFHSA-N 1 0 449.486 3.422 50 5 IGBARO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870348 521747083 /nfs/dbraw/zinc/74/70/83/521747083.db2.gz CYZCUKPDXQOGII-PZJWPPBQSA-N 1 0 428.920 3.247 50 5 IGBARO O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035870400 527596193 /nfs/dbraw/zinc/59/61/93/527596193.db2.gz VBUWGWGBBOUXFX-GMAHTHKFSA-N 1 0 438.503 3.123 50 5 IGBARO C[NH+](C)C1CCN(C(=O)CC2CCN(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)CC1 ZINC000058010244 557178120 /nfs/dbraw/zinc/17/81/20/557178120.db2.gz DFLOXUHSINWHPS-UHFFFAOYSA-N 1 0 436.940 3.043 50 5 IGBARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000011614675 557211317 /nfs/dbraw/zinc/21/13/17/557211317.db2.gz NNPUHIYISHVTPW-SFHVURJKSA-N 1 0 427.844 3.461 50 5 IGBARO O=C(NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896054 569427398 /nfs/dbraw/zinc/42/73/98/569427398.db2.gz BZZBTOSAOKMWAB-HSZRJFAPSA-N 1 0 431.496 3.283 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000009907981 132331417 /nfs/dbraw/zinc/33/14/17/132331417.db2.gz QFKPZTJKTSLTFI-UHFFFAOYSA-N 1 0 446.891 3.429 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000009907980 132331430 /nfs/dbraw/zinc/33/14/30/132331430.db2.gz XMJILVLNFVAKOE-UHFFFAOYSA-N 1 0 446.891 3.429 50 5 IGBARO CC[NH+](CC)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])Cc1ccccc1 ZINC000032829943 556416824 /nfs/dbraw/zinc/41/68/24/556416824.db2.gz ZOJRZWMLJADUKG-NRFANRHFSA-N 1 0 440.544 3.432 50 5 IGBARO C[N+](C)(CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1)COC(=O)c1ccccc1 ZINC000005004737 556620429 /nfs/dbraw/zinc/62/04/29/556620429.db2.gz RWTVXXCUUCFFKF-VWLOTQADSA-N 1 0 426.533 3.499 50 5 IGBARO Cc1cc(NC(=O)CN2CCN(Cc3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000100707604 556655651 /nfs/dbraw/zinc/65/56/51/556655651.db2.gz ITALBTXXQKRHDH-UHFFFAOYSA-N 1 0 442.519 3.406 50 5 IGBARO COc1cc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc(OC)c1OC ZINC000002110571 569181969 /nfs/dbraw/zinc/18/19/69/569181969.db2.gz GKBZWIFQAGWDFG-MRXNPFEDSA-N 1 0 444.504 3.396 50 5 IGBARO COc1cc(C[C@H]2c3c(cc(OC)c(OC)c3OC)CC[N@H+]2C)c([N+](=O)[O-])cc1OC ZINC000003124410 569440576 /nfs/dbraw/zinc/44/05/76/569440576.db2.gz VBDZJGUUGCSLPF-INIZCTEOSA-N 1 0 432.473 3.410 50 5 IGBARO COc1ccc(-c2noc(-c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc1OC ZINC000008586950 132282506 /nfs/dbraw/zinc/28/25/06/132282506.db2.gz GZNYDLTXCGEIMQ-UHFFFAOYSA-N 1 0 425.445 3.081 50 5 IGBARO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894791 519741173 /nfs/dbraw/zinc/74/11/73/519741173.db2.gz SEEUMRGRRWWOQR-JTHBVZDNSA-N 1 0 440.519 3.369 50 5 IGBARO CCc1ccc([C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])[NH+](C)C)cc1 ZINC000012755133 524029927 /nfs/dbraw/zinc/02/99/27/524029927.db2.gz KSCRKGKWSAEGAO-QGZVFWFLSA-N 1 0 431.489 3.216 50 5 IGBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1 ZINC000035894818 526569145 /nfs/dbraw/zinc/56/91/45/526569145.db2.gz HFTBBFHGKZJSBI-GMAHTHKFSA-N 1 0 438.503 3.219 50 5 IGBARO O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681839 568992533 /nfs/dbraw/zinc/99/25/33/568992533.db2.gz VBUWGWGBBOUXFX-GGAORHGYSA-N 1 0 438.503 3.123 50 5 IGBARO CCC[NH+](CCC)C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002989495 569433814 /nfs/dbraw/zinc/43/38/14/569433814.db2.gz JVRPWLRSNOODAA-FQEVSTJZSA-N 1 0 435.546 3.273 50 5 IGBARO O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000009720915 132327517 /nfs/dbraw/zinc/32/75/17/132327517.db2.gz CJAXAPRIOOSYGP-UHFFFAOYSA-N 1 0 427.464 3.371 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000010059895 132334465 /nfs/dbraw/zinc/33/44/65/132334465.db2.gz CNLFCBSPNOYLSI-JXMROGBWSA-N 1 0 438.484 3.175 50 5 IGBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCCC1 ZINC000247372174 557053609 /nfs/dbraw/zinc/05/36/09/557053609.db2.gz HFTBBFHGKZJSBI-JTHBVZDNSA-N 1 0 438.503 3.219 50 5 IGBARO O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000263639741 557339957 /nfs/dbraw/zinc/33/99/57/557339957.db2.gz GWDPWPHUQDDCEQ-UHFFFAOYSA-N 1 0 443.813 3.002 50 5 IGBARO O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000104916144 557464673 /nfs/dbraw/zinc/46/46/73/557464673.db2.gz OMJJVXJCYLSUJZ-IRLDBZIGSA-N 1 0 440.931 3.390 50 5 IGBARO O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CC[NH+](Cc3csc4ccccc34)CC2)c1 ZINC000025753562 568779202 /nfs/dbraw/zinc/77/92/02/568779202.db2.gz DASOONVMVAVIOB-IBGZPJMESA-N 1 0 427.526 3.367 50 5 IGBARO CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677742 568989765 /nfs/dbraw/zinc/98/97/65/568989765.db2.gz CYZCUKPDXQOGII-CTNGQTDRSA-N 1 0 428.920 3.247 50 5 IGBARO COc1cc(CC[C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)ccc1O ZINC000002107244 569181188 /nfs/dbraw/zinc/18/11/88/569181188.db2.gz YDIOODKHMXDQNW-ZWKOTPCHSA-O 1 0 430.521 3.196 50 5 IGBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009612788 569552900 /nfs/dbraw/zinc/55/29/00/569552900.db2.gz AAQVDXUPGOMRIO-UHFFFAOYSA-N 1 0 444.557 3.456 50 5 IGBARO Cc1ccc(C[N@H+]2CCCN(c3ccc(S(=O)(=O)NC(C)C)cc3[N+](=O)[O-])CC2)cc1 ZINC000009834399 569570584 /nfs/dbraw/zinc/57/05/84/569570584.db2.gz KYEUBSQOGJTEPL-UHFFFAOYSA-N 1 0 446.573 3.302 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 ZINC000009907979 132331462 /nfs/dbraw/zinc/33/14/62/132331462.db2.gz OFCFFIKKOQBJAG-UHFFFAOYSA-N 1 0 426.473 3.084 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000009908009 132331652 /nfs/dbraw/zinc/33/16/52/132331652.db2.gz BYLPXZULEJTVPM-UHFFFAOYSA-N 1 0 426.473 3.084 50 5 IGBARO COc1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941134 524486255 /nfs/dbraw/zinc/48/62/55/524486255.db2.gz KXPCVJKTFLSSDN-UHFFFAOYSA-N 1 0 435.484 3.186 50 5 IGBARO COc1ccc(OC)c2sc(N(CCC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000012141018 524924050 /nfs/dbraw/zinc/92/40/50/524924050.db2.gz CYZYUTOYOCANCQ-UHFFFAOYSA-N 1 0 434.474 3.413 50 5 IGBARO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+][C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032897 556979131 /nfs/dbraw/zinc/97/91/31/556979131.db2.gz ZGKWRZXILZGFOV-SGTLLEGYSA-N 1 0 434.855 3.500 50 5 IGBARO COCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000034678760 557841517 /nfs/dbraw/zinc/84/15/17/557841517.db2.gz XSINPDWSROOWHR-UHFFFAOYSA-N 1 0 443.500 3.256 50 5 IGBARO CN1CCN(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1 ZINC000015175022 568731903 /nfs/dbraw/zinc/73/19/03/568731903.db2.gz KHFFSZLYMFPRJU-UHFFFAOYSA-N 1 0 427.935 3.336 50 5 IGBARO COc1cc(C[C@@H]2c3c(cc(OC)c(OC)c3OC)CC[N@H+]2C)c([N+](=O)[O-])cc1OC ZINC000003124408 569440500 /nfs/dbraw/zinc/44/05/00/569440500.db2.gz VBDZJGUUGCSLPF-MRXNPFEDSA-N 1 0 432.473 3.410 50 5 IGBARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000022700681 520837426 /nfs/dbraw/zinc/83/74/26/520837426.db2.gz NERWAQMIYCGRPN-QFIPXVFZSA-N 1 0 444.532 3.475 50 5 IGBARO CCc1ccc([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])[NH+](C)C)cc1 ZINC000012755139 524048764 /nfs/dbraw/zinc/04/87/64/524048764.db2.gz KSCRKGKWSAEGAO-KRWDZBQOSA-N 1 0 431.489 3.216 50 5 IGBARO CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@@H](C[NH+](C)C)C3)c([N+](=O)[O-])c2)CC1 ZINC000058166513 569449407 /nfs/dbraw/zinc/44/94/07/569449407.db2.gz LYYYYCUWMBOFLS-ADKAHSJRSA-N 1 0 438.594 3.230 50 5 IGBARO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000024179667 556688351 /nfs/dbraw/zinc/68/83/51/556688351.db2.gz UYUCFRFWBGXWGD-UHFFFAOYSA-N 1 0 446.507 3.212 50 5 IGBARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614673 557211096 /nfs/dbraw/zinc/21/10/96/557211096.db2.gz HMCLITKBOBAZHE-SFHVURJKSA-N 1 0 427.844 3.461 50 5 IGBARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614674 557211217 /nfs/dbraw/zinc/21/12/17/557211217.db2.gz HMCLITKBOBAZHE-GOSISDBHSA-N 1 0 427.844 3.461 50 5 IGBARO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681837 568992607 /nfs/dbraw/zinc/99/26/07/568992607.db2.gz SEEUMRGRRWWOQR-GGAORHGYSA-N 1 0 440.519 3.369 50 5 IGBARO CC(C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894793 519714965 /nfs/dbraw/zinc/71/49/65/519714965.db2.gz QCUKUILEBDHDOZ-IFMALSPDSA-N 1 0 426.492 3.122 50 5 IGBARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1)c1cccc(OC)c1 ZINC000022700683 520867404 /nfs/dbraw/zinc/86/74/04/520867404.db2.gz NERWAQMIYCGRPN-JOCHJYFZSA-N 1 0 444.532 3.475 50 5 IGBARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020677554 521629952 /nfs/dbraw/zinc/62/99/52/521629952.db2.gz QGNGEZFCRCWBIT-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011615410 557211452 /nfs/dbraw/zinc/21/14/52/557211452.db2.gz GCZABSYAXSQLMG-IBGZPJMESA-N 1 0 425.416 3.337 50 5 IGBARO O=[N+]([O-])c1c(N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)nc2ccccn21 ZINC000057680942 569440931 /nfs/dbraw/zinc/44/09/31/569440931.db2.gz BFACMQOHDANNEZ-UHFFFAOYSA-N 1 0 439.501 3.109 50 5 IGBARO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)N(CCC[NH+](C)C)C1=O ZINC000008856342 569479772 /nfs/dbraw/zinc/47/97/72/569479772.db2.gz QRKNGJHHCUMDAH-FQEVSTJZSA-N 1 0 437.452 3.207 50 5 IGBARO C[N@@H+]1CCCN(c2ccc(CNC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cn2)CC1 ZINC000040152040 569493367 /nfs/dbraw/zinc/49/33/67/569493367.db2.gz QAPFRDTWAJKWLR-UHFFFAOYSA-N 1 0 425.514 3.276 50 5 IGBARO CC[NH+](CC)Cc1ccccc1CNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-] ZINC000016140501 568871886 /nfs/dbraw/zinc/87/18/86/568871886.db2.gz RLCSVNJPNLASFB-UHFFFAOYSA-N 1 0 431.489 3.392 50 5 IGBARO COc1cc(CC[C@@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)ccc1O ZINC000002107242 569181140 /nfs/dbraw/zinc/18/11/40/569181140.db2.gz YDIOODKHMXDQNW-MSOLQXFVSA-O 1 0 430.521 3.196 50 5 IGBARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020677559 521629929 /nfs/dbraw/zinc/62/99/29/521629929.db2.gz YKYYSMAJAYWZSU-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO COc1cccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)c1 ZINC000020941138 526008794 /nfs/dbraw/zinc/00/87/94/526008794.db2.gz GYTWDBZIGKTERW-UHFFFAOYSA-N 1 0 435.484 3.186 50 5 IGBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011615411 557211520 /nfs/dbraw/zinc/21/15/20/557211520.db2.gz GCZABSYAXSQLMG-LJQANCHMSA-N 1 0 425.416 3.337 50 5 IGBARO O=[N+]([O-])c1cccc(OC[C@H](O)CN2CC[NH+](Cc3csc4ccccc34)CC2)c1 ZINC000025753558 568779273 /nfs/dbraw/zinc/77/92/73/568779273.db2.gz DASOONVMVAVIOB-LJQANCHMSA-N 1 0 427.526 3.367 50 5 IGBARO CCCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340242 569078660 /nfs/dbraw/zinc/07/86/60/569078660.db2.gz LDZQOYBSMUUJMT-NRFANRHFSA-N 1 0 427.549 3.266 50 5 IGBARO COc1cc(CC[C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)ccc1O ZINC000002107240 569181165 /nfs/dbraw/zinc/18/11/65/569181165.db2.gz YDIOODKHMXDQNW-QZTJIDSGSA-O 1 0 430.521 3.196 50 5 IGBARO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N(CCC[NH+](C)C)C1=O ZINC000008856341 569479791 /nfs/dbraw/zinc/47/97/91/569479791.db2.gz QRKNGJHHCUMDAH-HXUWFJFHSA-N 1 0 437.452 3.207 50 5 IGBARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000012517082 526657676 /nfs/dbraw/zinc/65/76/76/526657676.db2.gz PPCBOMRYOMINHE-UHFFFAOYSA-N 1 0 438.528 3.347 50 5 IGBARO C[N+](C)(CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1)COC(=O)c1ccccc1 ZINC000005004711 556620380 /nfs/dbraw/zinc/62/03/80/556620380.db2.gz RWTVXXCUUCFFKF-RUZDIDTESA-N 1 0 426.533 3.499 50 5 IGBARO C[C@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000107361827 557535729 /nfs/dbraw/zinc/53/57/29/557535729.db2.gz ZBCCQWRJRFLURP-SUMWQHHRSA-N 1 0 440.466 3.429 50 5 IGBARO Cc1ccc(C(=O)N2CCC([NH+]3CCC(C(=O)N4CCCCC4)CC3)CC2)cc1[N+](=O)[O-] ZINC000034912194 568739534 /nfs/dbraw/zinc/73/95/34/568739534.db2.gz OIEOTQKISBFZQW-UHFFFAOYSA-N 1 0 442.560 3.232 50 5 IGBARO CCc1cc(N2CCC([N@H+](C)CC(=O)NC(C)C)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000089282890 568917961 /nfs/dbraw/zinc/91/79/61/568917961.db2.gz VKNKHNVBEMEBCT-UHFFFAOYSA-N 1 0 440.548 3.039 50 5 IGBARO CC[NH+](CC)C[C@@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000040012945 569482547 /nfs/dbraw/zinc/48/25/47/569482547.db2.gz HOYAHOMWHWLAGI-LJQANCHMSA-N 1 0 440.500 3.482 50 5 IGBARO COc1ccc([C@@H](CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)[NH+](C)C)cc1OC ZINC000009509110 569542445 /nfs/dbraw/zinc/54/24/45/569542445.db2.gz XSUOPNORKASNLL-LJQANCHMSA-N 1 0 428.489 3.219 50 5 IGBARO C[NH+](C)CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000012923188 521775220 /nfs/dbraw/zinc/77/52/20/521775220.db2.gz YJCRCVXXCZRLKS-LTGZKZEYSA-N 1 0 448.479 3.304 50 5 IGBARO COc1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)cc1 ZINC000020575046 524068155 /nfs/dbraw/zinc/06/81/55/524068155.db2.gz ZFVVUALJKJMYMH-UHFFFAOYSA-N 1 0 435.484 3.186 50 5 IGBARO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000084714550 568800272 /nfs/dbraw/zinc/80/02/72/568800272.db2.gz ZBCCQWRJRFLURP-GUYCJALGSA-N 1 0 440.466 3.429 50 5 IGBARO C[NH+](C)CCCNC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008809359 569290830 /nfs/dbraw/zinc/29/08/30/569290830.db2.gz UYGHLKBSTWSEMD-XMHGGMMESA-N 1 0 430.892 3.087 50 5 IGBARO CN(C(=O)C[NH2+]C(C)(C)COc1ncccc1Br)c1ccc([N+](=O)[O-])cc1 ZINC000095456049 569368654 /nfs/dbraw/zinc/36/86/54/569368654.db2.gz QBVQUKRIYLJVPC-UHFFFAOYSA-N 1 0 437.294 3.162 50 5 IGBARO O=C(NC1CC[NH+](CC2CCCCC2)CC1)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC000095989284 569378150 /nfs/dbraw/zinc/37/81/50/569378150.db2.gz NZDOXOAFCJHLQQ-UHFFFAOYSA-N 1 0 430.549 3.206 50 5 IGBARO CC[NH+]1CCN(Cc2ccccc2CNC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000040151566 569493320 /nfs/dbraw/zinc/49/33/20/569493320.db2.gz JZUCWENSKMJILB-UHFFFAOYSA-N 1 0 427.505 3.063 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000032666361 556413516 /nfs/dbraw/zinc/41/35/16/556413516.db2.gz QDVDWHSNTLXNBR-UHFFFAOYSA-N 1 0 446.891 3.429 50 5 IGBARO CC[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000032829947 556416775 /nfs/dbraw/zinc/41/67/75/556416775.db2.gz JAYFXFIAIYZXJL-NRFANRHFSA-N 1 0 438.528 3.316 50 5 IGBARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000011565770 557200201 /nfs/dbraw/zinc/20/02/01/557200201.db2.gz XGUIENOVRZQKND-UHFFFAOYSA-N 1 0 430.417 3.254 50 5 IGBARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000008606702 562957132 /nfs/dbraw/zinc/95/71/32/562957132.db2.gz JDSWJSWFPZNAKL-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC1([NH+]2CCOCC2)CCCCC1 ZINC000025778351 568780081 /nfs/dbraw/zinc/78/00/81/568780081.db2.gz FHXRYGFLISNGKI-UHFFFAOYSA-N 1 0 444.454 3.177 50 5 IGBARO CN(CC[NH+]1CCCC1)CC(C)(C)CN(C)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 ZINC000095980377 569377936 /nfs/dbraw/zinc/37/79/36/569377936.db2.gz PBWQEUKJZLMSFB-UHFFFAOYSA-N 1 0 431.581 3.295 50 5 IGBARO CCCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677549 521629055 /nfs/dbraw/zinc/62/90/55/521629055.db2.gz YIFBTLZZCAHPME-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CCOCC2)cc1 ZINC000015906194 556562632 /nfs/dbraw/zinc/56/26/32/556562632.db2.gz JLNOGRALGSLJHB-WTIAFYNJSA-N 1 0 434.597 3.413 50 5 IGBARO COc1ccc(C2(C[NH2+]C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC ZINC000016227238 568873492 /nfs/dbraw/zinc/87/34/92/568873492.db2.gz VHMKEOBLIQUBRQ-LJQANCHMSA-N 1 0 430.501 3.453 50 5 IGBARO CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681838 568992528 /nfs/dbraw/zinc/99/25/28/568992528.db2.gz SEEUMRGRRWWOQR-GMAHTHKFSA-N 1 0 440.519 3.369 50 5 IGBARO C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000242324414 569212228 /nfs/dbraw/zinc/21/22/28/569212228.db2.gz ZBCCQWRJRFLURP-CXAGYDPISA-N 1 0 440.466 3.429 50 5 IGBARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000032819239 556411970 /nfs/dbraw/zinc/41/19/70/556411970.db2.gz NALGXNHBHITLIT-UHFFFAOYSA-N 1 0 431.876 3.414 50 5 IGBARO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3cc[nH+]cc3)c([N+](=O)[O-])c2)C1 ZINC000072278770 556460703 /nfs/dbraw/zinc/46/07/03/556460703.db2.gz IHMFHXHUEYOFLM-MRXNPFEDSA-N 1 0 433.534 3.325 50 5 IGBARO CCC(=O)Oc1cn(CCC[NH+]2CCOCC2)c2nc(CC)n3c4ccccc4nc3c12 ZINC000019897592 556940576 /nfs/dbraw/zinc/94/05/76/556940576.db2.gz SWLKLHLHBSIZLL-UHFFFAOYSA-N 1 0 435.528 3.437 50 5 IGBARO COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000015168107 568731802 /nfs/dbraw/zinc/73/18/02/568731802.db2.gz VWTKURZAQWHRID-OAHLLOKOSA-N 1 0 434.518 3.252 50 5 IGBARO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000084714547 568800190 /nfs/dbraw/zinc/80/01/90/568800190.db2.gz ZBCCQWRJRFLURP-DYVFJYSZSA-N 1 0 440.466 3.429 50 5 IGBARO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1NCCOc1cccc2ccccc21 ZINC000020058030 569332841 /nfs/dbraw/zinc/33/28/41/569332841.db2.gz FJZPTWBYDRHVLN-UHFFFAOYSA-N 1 0 436.512 3.353 50 5 IGBARO O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000039981622 569482274 /nfs/dbraw/zinc/48/22/74/569482274.db2.gz ZIQKRTVCSJQWIO-UHFFFAOYSA-N 1 0 446.463 3.000 50 5 IGBARO CC[NH+](CC)C[C@H](NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1 ZINC000040012944 569482590 /nfs/dbraw/zinc/48/25/90/569482590.db2.gz HOYAHOMWHWLAGI-IBGZPJMESA-N 1 0 440.500 3.482 50 5 IGBARO CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870347 521744904 /nfs/dbraw/zinc/74/49/04/521744904.db2.gz CYZCUKPDXQOGII-TZIWHRDSSA-N 1 0 428.920 3.247 50 5 IGBARO O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000247406082 557087496 /nfs/dbraw/zinc/08/74/96/557087496.db2.gz OMJJVXJCYLSUJZ-RBBKRZOGSA-N 1 0 440.931 3.390 50 5 IGBARO Cc1c(I)cc([N+](=O)[O-])cc1C(=O)NCC[NH+]1CCCCCC1 ZINC000225761793 569408375 /nfs/dbraw/zinc/40/83/75/569408375.db2.gz YQLMZEQCDGROBY-UHFFFAOYSA-N 1 0 431.274 3.114 50 5 IGBARO C[N+](C)(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1 ZINC000004016059 569458159 /nfs/dbraw/zinc/45/81/59/569458159.db2.gz GGBQOGPEEGGYGG-UHFFFAOYSA-N 1 0 436.001 3.329 50 5 IGBARO CC(C)[NH2+]C1CCN(c2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000069378354 569503521 /nfs/dbraw/zinc/50/35/21/569503521.db2.gz IVKHEIVQJYNQJC-UHFFFAOYSA-N 1 0 438.594 3.419 50 5 IGBARO C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010065994 569577565 /nfs/dbraw/zinc/57/75/65/569577565.db2.gz WLEIWWJYCDZMPL-UHFFFAOYSA-N 1 0 434.499 3.246 50 5 IGBARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000006788231 132278957 /nfs/dbraw/zinc/27/89/57/132278957.db2.gz VMBHRBOCEIAHSH-UHFFFAOYSA-N 1 0 430.549 3.350 50 5 IGBARO CC(C)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000032932681 556675942 /nfs/dbraw/zinc/67/59/42/556675942.db2.gz KSPVUXFHUGDMEY-UHFFFAOYSA-N 1 0 438.594 3.184 50 5 IGBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CCOCC2)cc1 ZINC000241132769 568912126 /nfs/dbraw/zinc/91/21/26/568912126.db2.gz JLNOGRALGSLJHB-AJSBUHFISA-N 1 0 434.597 3.413 50 5 IGBARO C[NH+](C)CCCNC(=O)/C(=C/c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003098106 569440174 /nfs/dbraw/zinc/44/01/74/569440174.db2.gz UYGHLKBSTWSEMD-RGEXLXHISA-N 1 0 430.892 3.087 50 5 IGBARO CC(C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894795 519716262 /nfs/dbraw/zinc/71/62/62/519716262.db2.gz QCUKUILEBDHDOZ-RBBKRZOGSA-N 1 0 426.492 3.122 50 5 IGBARO O=C(NC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035870349 527493535 /nfs/dbraw/zinc/49/35/35/527493535.db2.gz OMJJVXJCYLSUJZ-UNMCSNQZSA-N 1 0 440.931 3.390 50 5 IGBARO CN1CCN(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)CC1 ZINC000036329818 569076659 /nfs/dbraw/zinc/07/66/59/569076659.db2.gz QAYSRMUOFRDYMN-UHFFFAOYSA-N 1 0 445.419 3.342 50 5 IGBARO COc1ccc([C@H](CNC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)[NH+](C)C)cc1OC ZINC000009509109 569542452 /nfs/dbraw/zinc/54/24/52/569542452.db2.gz XSUOPNORKASNLL-IBGZPJMESA-N 1 0 428.489 3.219 50 5 IGBARO CC[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000032829952 556416802 /nfs/dbraw/zinc/41/68/02/556416802.db2.gz JAYFXFIAIYZXJL-OAQYLSRUSA-N 1 0 438.528 3.316 50 5 IGBARO Cc1cc(N2CCC([N@H+](C)CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)nc(C)n1 ZINC000072308288 556565993 /nfs/dbraw/zinc/56/59/93/556565993.db2.gz TZDCTAJTPPWTQG-UHFFFAOYSA-N 1 0 426.521 3.239 50 5 IGBARO O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000040017424 569482657 /nfs/dbraw/zinc/48/26/57/569482657.db2.gz QESLYIICLVOUHP-UHFFFAOYSA-N 1 0 438.484 3.017 50 5 IGBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000009934593 132332000 /nfs/dbraw/zinc/33/20/00/132332000.db2.gz HJASKSVJZHYQBY-UHFFFAOYSA-N 1 0 426.473 3.084 50 5 IGBARO O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] ZINC000016102938 526656349 /nfs/dbraw/zinc/65/63/49/526656349.db2.gz RKDIPWMDNNHZSY-UHFFFAOYSA-N 1 0 438.528 3.347 50 5 IGBARO O=C(c1cc(NCC[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])N1CCCC1 ZINC000059734126 556412533 /nfs/dbraw/zinc/41/25/33/556412533.db2.gz VSKVERIVVLEEFS-UHFFFAOYSA-N 1 0 441.507 3.204 50 5 IGBARO O=C(NCC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104915610 557464343 /nfs/dbraw/zinc/46/43/43/557464343.db2.gz VBUWGWGBBOUXFX-FYYLOGMGSA-N 1 0 438.503 3.123 50 5 IGBARO COc1ccc(CC(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC ZINC000001813901 568915552 /nfs/dbraw/zinc/91/55/52/568915552.db2.gz PGVWLOYUTXKJGC-GOSISDBHSA-N 1 0 428.505 3.317 50 5 IGBARO CCCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340243 569078665 /nfs/dbraw/zinc/07/86/65/569078665.db2.gz LDZQOYBSMUUJMT-OAQYLSRUSA-N 1 0 427.549 3.266 50 5 IGBARO C[N@@H+]1CCCC12CCN(c1ccc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])CC2 ZINC000095460528 569369589 /nfs/dbraw/zinc/36/95/89/569369589.db2.gz MDVQBDCAZFZDRD-UHFFFAOYSA-N 1 0 436.578 3.224 50 5 IGBARO O=C(NC1CC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000230127512 569438842 /nfs/dbraw/zinc/43/88/42/569438842.db2.gz OMJJVXJCYLSUJZ-IFMALSPDSA-N 1 0 440.931 3.390 50 5 IGBARO COc1ccccc1[C@@H](CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])[NH+](C)C ZINC000012785841 524736431 /nfs/dbraw/zinc/73/64/31/524736431.db2.gz UMWHTDNMIJLCLN-HXUWFJFHSA-N 1 0 448.545 3.103 50 5 IGBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)CO[C@H]3C[C@@H](C)CC(C)(C)C3)CCOCC2)cc1 ZINC000015906195 556562563 /nfs/dbraw/zinc/56/25/63/556562563.db2.gz JLNOGRALGSLJHB-OIBXWCBGSA-N 1 0 434.597 3.413 50 5 IGBARO COc1ccc(CC(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC ZINC000001813902 568741130 /nfs/dbraw/zinc/74/11/30/568741130.db2.gz PGVWLOYUTXKJGC-SFHVURJKSA-N 1 0 428.505 3.317 50 5 IGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)[C@@H]2C1 ZINC000035870233 523930787 /nfs/dbraw/zinc/93/07/87/523930787.db2.gz CCWPZKCEHRABPU-ICSRJNTNSA-N 1 0 448.445 3.223 50 5 IGBARO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+][C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032896 556979196 /nfs/dbraw/zinc/97/91/96/556979196.db2.gz ZGKWRZXILZGFOV-KZULUSFZSA-N 1 0 434.855 3.500 50 5 IGBARO C[C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+][C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032898 556979237 /nfs/dbraw/zinc/97/92/37/556979237.db2.gz ZGKWRZXILZGFOV-XIKOKIGWSA-N 1 0 434.855 3.500 50 5 IGBARO C[C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)[NH2+][C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000097032895 556979244 /nfs/dbraw/zinc/97/92/44/556979244.db2.gz ZGKWRZXILZGFOV-KPZWWZAWSA-N 1 0 434.855 3.500 50 5 IGBARO CC[NH+](CC)[C@H](CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1Cl ZINC000015128862 568663936 /nfs/dbraw/zinc/66/39/36/568663936.db2.gz JEQWIBBAENBMDR-QGZVFWFLSA-N 1 0 426.926 3.391 50 5 IGBARO COc1ccc(C2(C[NH2+]C[C@H](O)COc3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC ZINC000016227240 568873484 /nfs/dbraw/zinc/87/34/84/568873484.db2.gz VHMKEOBLIQUBRQ-IBGZPJMESA-N 1 0 430.501 3.453 50 5 IGBARO COC(=O)c1ccc(C[N+]2(C[C@H](O)CO[C@H]3C[C@H](C)CC(C)(C)C3)CCOCC2)cc1 ZINC000241132770 568912150 /nfs/dbraw/zinc/91/21/50/568912150.db2.gz JLNOGRALGSLJHB-VJBMBRPKSA-N 1 0 434.597 3.413 50 5 IGBARO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677743 568989755 /nfs/dbraw/zinc/98/97/55/568989755.db2.gz CYZCUKPDXQOGII-FPOVZHCZSA-N 1 0 428.920 3.247 50 5 IGBARO CC(C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681844 568992572 /nfs/dbraw/zinc/99/25/72/568992572.db2.gz QCUKUILEBDHDOZ-IRLDBZIGSA-N 1 0 426.492 3.122 50 5 IGBARO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CCOc1ccccc1[N+](=O)[O-] ZINC000059384405 569461109 /nfs/dbraw/zinc/46/11/09/569461109.db2.gz LEZUPWJYXQXJRO-SFHVURJKSA-N 1 0 430.457 3.153 50 5 IGBARO C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3cc[nH+]cc3)c([N+](=O)[O-])c2)C1 ZINC000072278771 556460538 /nfs/dbraw/zinc/46/05/38/556460538.db2.gz IHMFHXHUEYOFLM-INIZCTEOSA-N 1 0 433.534 3.325 50 5 IGBARO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1C[C@@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000072308548 556565277 /nfs/dbraw/zinc/56/52/77/556565277.db2.gz NHDLJRIDYZMCNR-HBMCJLEFSA-N 1 0 444.919 3.069 50 5 IGBARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000008606703 562957130 /nfs/dbraw/zinc/95/71/30/562957130.db2.gz SFUKXXVIVFJSFI-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO COc1cc(CC[C@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)ccc1O ZINC000002107246 569181228 /nfs/dbraw/zinc/18/12/28/569181228.db2.gz YDIOODKHMXDQNW-ROUUACIJSA-O 1 0 430.521 3.196 50 5 IGBARO O=c1c2c3nc4ccccc4nc3n(CC[NH+]3CCCCC3)c2ncn1Cc1ccco1 ZINC000002252556 569214253 /nfs/dbraw/zinc/21/42/53/569214253.db2.gz YMJUHEKKPLROJC-UHFFFAOYSA-N 1 0 428.496 3.422 50 5 IGBARO Cc1cccc([N+](=O)[O-])c1C(=O)NCc1cccc(OCC[N@@H+](C)C2CCOCC2)c1 ZINC000253427982 569267489 /nfs/dbraw/zinc/26/74/89/569267489.db2.gz OOAZAFILVOMOIS-UHFFFAOYSA-N 1 0 427.501 3.323 50 5 IGBARO COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc21 ZINC000009604162 569551834 /nfs/dbraw/zinc/55/18/34/569551834.db2.gz INUUVQKVDQFPTQ-UHFFFAOYSA-N 1 0 430.486 3.430 50 5 IGBARO CCn1c(CN2CC[NH+](CC)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677856 523190361 /nfs/dbraw/zinc/19/03/61/523190361.db2.gz AEBKJCNGMZNABS-UHFFFAOYSA-N 1 0 436.516 3.354 50 5 IGBARO CC[NH+](CC)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])Cc1ccccc1 ZINC000032829938 556416685 /nfs/dbraw/zinc/41/66/85/556416685.db2.gz ZOJRZWMLJADUKG-OAQYLSRUSA-N 1 0 440.544 3.432 50 5 IGBARO COc1cc(OC)c(C2=CCN(C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1 ZINC000032860416 556447477 /nfs/dbraw/zinc/44/74/77/556447477.db2.gz FWMQKBAVFIGVSR-GOSISDBHSA-N 1 0 444.484 3.150 50 5 IGBARO CC(C)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000032932682 556675835 /nfs/dbraw/zinc/67/58/35/556675835.db2.gz QAJHMLIBYVKKGB-GOSISDBHSA-N 1 0 438.594 3.184 50 5 IGBARO COc1cc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc(OC)c1OC ZINC000002110572 569181965 /nfs/dbraw/zinc/18/19/65/569181965.db2.gz GKBZWIFQAGWDFG-INIZCTEOSA-N 1 0 444.504 3.396 50 5 IGBARO CNS(=O)(=O)c1ccc(NCc2ccc(C[NH+]3CCC(C)CC3)cc2)c([N+](=O)[O-])c1 ZINC000012522722 522290511 /nfs/dbraw/zinc/29/05/11/522290511.db2.gz RQGIONXPZFETIJ-UHFFFAOYSA-N 1 0 432.546 3.347 50 5 IGBARO COc1ccccc1[C@H](CNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])[NH+](C)C ZINC000012785846 524792531 /nfs/dbraw/zinc/79/25/31/524792531.db2.gz UMWHTDNMIJLCLN-FQEVSTJZSA-N 1 0 448.545 3.103 50 5 IGBARO C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000011614676 557211085 /nfs/dbraw/zinc/21/10/85/557211085.db2.gz NNPUHIYISHVTPW-GOSISDBHSA-N 1 0 427.844 3.461 50 5 IGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[C@@H]2C1 ZINC000106606208 557530442 /nfs/dbraw/zinc/53/04/42/557530442.db2.gz CCWPZKCEHRABPU-QUCCMNQESA-N 1 0 448.445 3.223 50 5 IGBARO COc1ccc(NC(=O)CC[N@@H+]2CCC[C@@H](C(=O)Nc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000026340948 568877037 /nfs/dbraw/zinc/87/70/37/568877037.db2.gz CVZPURJKJCEVOS-MRXNPFEDSA-N 1 0 426.473 3.283 50 5 IGBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000011615407 569302653 /nfs/dbraw/zinc/30/26/53/569302653.db2.gz QDURZNYHJSETFF-LJQANCHMSA-N 1 0 425.416 3.337 50 5 IGBARO CC1CCC(NS(=O)(=O)c2ccc(N3CCC[C@H](C[NH+](C)C)C3)c([N+](=O)[O-])c2)CC1 ZINC000058166512 569449461 /nfs/dbraw/zinc/44/94/61/569449461.db2.gz LYYYYCUWMBOFLS-LXPRWKDFSA-N 1 0 438.594 3.230 50 5 IGBARO CCOC(=O)c1cc(C(=O)NC2CC[NH+](Cc3cccc(OC)c3)CC2)cc([N+](=O)[O-])c1 ZINC000040157500 569494297 /nfs/dbraw/zinc/49/42/97/569494297.db2.gz CAYKIIRKWNHMSJ-UHFFFAOYSA-N 1 0 441.484 3.175 50 5 IGBARO C[NH+](C)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000015922398 568858733 /nfs/dbraw/zinc/85/87/33/568858733.db2.gz OAHDQZJTRXAMAD-XMHGGMMESA-N 1 0 430.892 3.087 50 5 IGBARO COc1ccc(NC(=O)CC[N@@H+]2CCC[C@H](C(=O)Nc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000026340951 568877117 /nfs/dbraw/zinc/87/71/17/568877117.db2.gz CVZPURJKJCEVOS-INIZCTEOSA-N 1 0 426.473 3.283 50 5 IGBARO O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896052 569427360 /nfs/dbraw/zinc/42/73/60/569427360.db2.gz BZZBTOSAOKMWAB-QHCPKHFHSA-N 1 0 431.496 3.283 50 5 IGBARO C[NH+](C)CCCNS(=O)(=O)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000009127797 569505290 /nfs/dbraw/zinc/50/52/90/569505290.db2.gz JQYMRNLTCKMSKO-UHFFFAOYSA-N 1 0 440.953 3.133 50 5 IGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)[C@H]2C1 ZINC000248090502 556661459 /nfs/dbraw/zinc/66/14/59/556661459.db2.gz CCWPZKCEHRABPU-AZUAARDMSA-N 1 0 448.445 3.223 50 5 IGBARO CC(C)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000032932683 556675797 /nfs/dbraw/zinc/67/57/97/556675797.db2.gz QAJHMLIBYVKKGB-SFHVURJKSA-N 1 0 438.594 3.184 50 5 IGBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000011615406 569302570 /nfs/dbraw/zinc/30/25/70/569302570.db2.gz QDURZNYHJSETFF-IBGZPJMESA-N 1 0 425.416 3.337 50 5 IGBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCCC1 ZINC000230134761 569439128 /nfs/dbraw/zinc/43/91/28/569439128.db2.gz HFTBBFHGKZJSBI-FYYLOGMGSA-N 1 0 438.503 3.219 50 5 IGBARO Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000002911925 132258599 /nfs/dbraw/zinc/25/85/99/132258599.db2.gz KYUPHIWXTHQIND-UHFFFAOYSA-N 1 0 426.502 3.220 50 5 IGBARO CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894789 519739801 /nfs/dbraw/zinc/73/98/01/519739801.db2.gz SEEUMRGRRWWOQR-FYYLOGMGSA-N 1 0 440.519 3.369 50 5 IGBARO C[NH+](C)CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000002677486 562929770 /nfs/dbraw/zinc/92/97/70/562929770.db2.gz YJCRCVXXCZRLKS-PGMHBOJBSA-N 1 0 448.479 3.304 50 5 IGBARO CC(C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681845 568992519 /nfs/dbraw/zinc/99/25/19/568992519.db2.gz QCUKUILEBDHDOZ-UNMCSNQZSA-N 1 0 426.492 3.122 50 5 IGBARO CC(C)(C)c1ccc(OCCNc2cc(N3CC[NH+](CCO)CC3)ccc2[N+](=O)[O-])cc1 ZINC000013576575 132350849 /nfs/dbraw/zinc/35/08/49/132350849.db2.gz MMOURLJWVGYGSS-UHFFFAOYSA-N 1 0 442.560 3.498 50 5 IGBARO COc1cc(OC)c(C2=CCN(C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)c(OC)c1 ZINC000032860417 556447509 /nfs/dbraw/zinc/44/75/09/556447509.db2.gz FWMQKBAVFIGVSR-SFHVURJKSA-N 1 0 444.484 3.150 50 5 IGBARO O=C(NCC1CC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104915612 557464509 /nfs/dbraw/zinc/46/45/09/557464509.db2.gz VBUWGWGBBOUXFX-JTHBVZDNSA-N 1 0 438.503 3.123 50 5 IGBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1 ZINC000104920692 557465707 /nfs/dbraw/zinc/46/57/07/557465707.db2.gz HFTBBFHGKZJSBI-GGAORHGYSA-N 1 0 438.503 3.219 50 5 IGBARO CC[NH+](CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1Cl ZINC000015128861 568663810 /nfs/dbraw/zinc/66/38/10/568663810.db2.gz JEQWIBBAENBMDR-KRWDZBQOSA-N 1 0 426.926 3.391 50 5 IGBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C2CCCC2)c(OC)c1 ZINC000020154996 569353696 /nfs/dbraw/zinc/35/36/96/569353696.db2.gz MIOCKAKBUHXOOQ-UHFFFAOYSA-N 1 0 442.472 3.335 50 5 IGBARO O=C(NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896238 569427363 /nfs/dbraw/zinc/42/73/63/569427363.db2.gz ADDYDJRJOABJTP-HSZRJFAPSA-N 1 0 449.486 3.422 50 5 IGBARO COc1ccccc1NC(=O)C1CC[NH+](CCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000029909022 569438965 /nfs/dbraw/zinc/43/89/65/569438965.db2.gz HVKZIQFOCLHFRQ-UHFFFAOYSA-N 1 0 426.473 3.283 50 5 IGBARO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CCOc1ccccc1[N+](=O)[O-] ZINC000059384406 569461140 /nfs/dbraw/zinc/46/11/40/569461140.db2.gz LEZUPWJYXQXJRO-GOSISDBHSA-N 1 0 430.457 3.153 50 5 IGBARO CC1(C)CC(=O)c2cc(C(=O)N3CC[N+](C)(C)CC3)c(=O)n(-c3ccc(Cl)cc3)c2C1 ZINC000020807332 520275324 /nfs/dbraw/zinc/27/53/24/520275324.db2.gz PGDVZDNQTBOUKK-UHFFFAOYSA-N 1 0 442.967 3.178 50 5 IGBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)[C@H]2C1 ZINC000248090505 556661408 /nfs/dbraw/zinc/66/14/08/556661408.db2.gz CCWPZKCEHRABPU-UYAOXDASSA-N 1 0 448.445 3.223 50 5 IGBARO O=c1c([N+](=O)[O-])c(N(CC[NH+]2CCCC2)Cc2ccc(Cl)cc2)nc2ccccn12 ZINC000084606510 568799092 /nfs/dbraw/zinc/79/90/92/568799092.db2.gz LLUHIWHBWKGKMJ-UHFFFAOYSA-N 1 0 427.892 3.359 50 5 IGBARO CCC[NH+](CCC)C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002989496 569433815 /nfs/dbraw/zinc/43/38/15/569433815.db2.gz JVRPWLRSNOODAA-HXUWFJFHSA-N 1 0 435.546 3.273 50 5 IGBARO