smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000004786442 194398685 /nfs/dbraw/zinc/39/86/85/194398685.db2.gz LJECTCMAZCLOMV-XMMPIXPASA-N 1 2 453.502 5.489 50 5 JKBALO CCOc1ccc(NC(=O)c2ccc(NCCC[N@H+](CC)c3cccc(C)c3)c([N+](=O)[O-])c2)cc1 ZINC000020677520 195202631 /nfs/dbraw/zinc/20/26/31/195202631.db2.gz VNHKQLZURUJYBE-UHFFFAOYSA-N 1 2 476.577 5.883 50 5 JKBALO CCOc1ccc(NC(=O)c2ccc(NCCC[N@@H+](CC)c3cccc(C)c3)c([N+](=O)[O-])c2)cc1 ZINC000020677520 195202633 /nfs/dbraw/zinc/20/26/33/195202633.db2.gz VNHKQLZURUJYBE-UHFFFAOYSA-N 1 2 476.577 5.883 50 5 JKBALO Cc1cccc(-c2ccc3nc(-c4cccc([N+](=O)[O-])c4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096292444 130045170 /nfs/dbraw/zinc/04/51/70/130045170.db2.gz NVARFBFEIIYHEY-UHFFFAOYSA-N 1 2 497.599 5.185 50 5 JKBALO CC(=O)N[C@@H](C)c1ccc(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000016656163 519682535 /nfs/dbraw/zinc/68/25/35/519682535.db2.gz GZXBZZXETUXRHM-INIZCTEOSA-N 1 2 454.555 5.208 50 5 JKBALO COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000033422067 524302156 /nfs/dbraw/zinc/30/21/56/524302156.db2.gz SOXIRHODGAWDJT-UHFFFAOYSA-N 1 2 465.922 5.536 50 5 JKBALO O=c1cc(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2c(ccc3ccccc32)o1 ZINC000009220559 554989594 /nfs/dbraw/zinc/98/95/94/554989594.db2.gz ARJQLEQXCKVNEW-UHFFFAOYSA-N 1 2 468.582 5.415 50 5 JKBALO C[C@@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000009338643 555107138 /nfs/dbraw/zinc/10/71/38/555107138.db2.gz QAJYUFLAQXVNKP-FQEVSTJZSA-N 1 2 496.636 6.366 50 5 JKBALO O=C(CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)NCc1ccccc1 ZINC000009473229 555256094 /nfs/dbraw/zinc/25/60/94/555256094.db2.gz MZAFDZREWSKHOH-UHFFFAOYSA-N 1 2 477.387 5.207 50 5 JKBALO Cc1cc(C)cc(N(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c2nc3ccccc3s2)c1 ZINC000013150460 555355736 /nfs/dbraw/zinc/35/57/36/555355736.db2.gz RQVLJAHIUJOUFI-UHFFFAOYSA-N 1 2 469.526 5.986 50 5 JKBALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12 ZINC000020105398 555638757 /nfs/dbraw/zinc/63/87/57/555638757.db2.gz NGPFBOAGDJUTGG-UHFFFAOYSA-N 1 2 467.312 6.754 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000020108250 555642843 /nfs/dbraw/zinc/64/28/43/555642843.db2.gz JPTRIYREWVKFRO-HOZJOUCCSA-N 1 2 453.539 5.105 50 5 JKBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccccc3F)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000063111066 569615146 /nfs/dbraw/zinc/61/51/46/569615146.db2.gz MJGWVYCQRIOEDY-UHFFFAOYSA-N 1 2 457.958 5.861 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc(C)[nH+]2)cc1 ZINC000033014173 569618000 /nfs/dbraw/zinc/61/80/00/569618000.db2.gz YIOGKMUWNPPWTF-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)[nH+]c(C)n2)cc1 ZINC000033014173 569618001 /nfs/dbraw/zinc/61/80/01/569618001.db2.gz YIOGKMUWNPPWTF-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc1)=[NH+]CC2 ZINC000035623016 569705531 /nfs/dbraw/zinc/70/55/31/569705531.db2.gz QVHGOJMETBSBMB-UHFFFAOYSA-N 1 2 494.935 5.497 50 5 JKBALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3sc4cc([N+](=O)[O-])ccc4n23)CC1 ZINC000037419801 569788547 /nfs/dbraw/zinc/78/85/47/569788547.db2.gz DPZBKZWKMIVSKG-UHFFFAOYSA-N 1 2 498.008 5.078 50 5 JKBALO CC[C@@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)NCc1ccco1 ZINC000009473209 555255918 /nfs/dbraw/zinc/25/59/18/555255918.db2.gz APGRJERDENVSNX-HXUWFJFHSA-N 1 2 495.402 5.578 50 5 JKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549252 555915038 /nfs/dbraw/zinc/91/50/38/555915038.db2.gz RXPIEJMUNXPNSN-ZDUSSCGKSA-N 1 2 454.939 5.406 50 5 JKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549252 555915042 /nfs/dbraw/zinc/91/50/42/555915042.db2.gz RXPIEJMUNXPNSN-ZDUSSCGKSA-N 1 2 454.939 5.406 50 5 JKBALO O=C(CCSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CCN(c2ccc(F)cc2)CC1 ZINC000012535006 556007494 /nfs/dbraw/zinc/00/74/94/556007494.db2.gz SEGJEPNQDQLKCP-UHFFFAOYSA-N 1 2 485.588 5.006 50 5 JKBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000023774357 556088001 /nfs/dbraw/zinc/08/80/01/556088001.db2.gz PTJSSIYFHPIXKZ-JOCHJYFZSA-N 1 2 462.893 5.293 50 5 JKBALO C[NH+]1CCN(c2ccc(C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn43)cc2[N+](=O)[O-])CC1 ZINC000012633151 556093712 /nfs/dbraw/zinc/09/37/12/556093712.db2.gz AUTZQIYKLDSODE-UHFFFAOYSA-N 1 2 474.948 5.151 50 5 JKBALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc1)=[NH+]CC2 ZINC000033719080 569631876 /nfs/dbraw/zinc/63/18/76/569631876.db2.gz WFAWHAHZOIOTGE-UHFFFAOYSA-N 1 2 474.517 5.152 50 5 JKBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 ZINC000004122935 194380519 /nfs/dbraw/zinc/38/05/19/194380519.db2.gz ZQAXREMOLHUZHQ-UHFFFAOYSA-N 1 2 478.940 5.389 50 5 JKBALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000004786632 194398832 /nfs/dbraw/zinc/39/88/32/194398832.db2.gz ZLKNCWSGMDQTRD-JOCHJYFZSA-N 1 2 459.893 5.526 50 5 JKBALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1 ZINC000020643430 195194256 /nfs/dbraw/zinc/19/42/56/195194256.db2.gz FTCWHCUFUQQKPD-UHFFFAOYSA-N 1 2 495.568 5.379 50 5 JKBALO CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000016656162 519694650 /nfs/dbraw/zinc/69/46/50/519694650.db2.gz GZXBZZXETUXRHM-MRXNPFEDSA-N 1 2 454.555 5.208 50 5 JKBALO CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412251 521265108 /nfs/dbraw/zinc/26/51/08/521265108.db2.gz UDNUOAXTDIHDDH-DEOSSOPVSA-N 1 2 469.501 5.271 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000012447076 525022250 /nfs/dbraw/zinc/02/22/50/525022250.db2.gz HNBNOMMGYORCSI-DEOSSOPVSA-N 1 2 453.502 5.489 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000004786436 525023351 /nfs/dbraw/zinc/02/33/51/525023351.db2.gz NVKJGHQDANITLN-XMMPIXPASA-N 1 2 453.502 5.489 50 5 JKBALO O=[N+]([O-])c1c([NH2+]N(c2ccccc2)c2ccccc2)[nH]cnc1=NN(c1ccccc1)c1ccccc1 ZINC000008397635 554572648 /nfs/dbraw/zinc/57/26/48/554572648.db2.gz SBMBEWUFESAVAR-UHFFFAOYSA-N 1 2 489.539 6.715 50 5 JKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(Br)cc2)cc1 ZINC000008926362 554822763 /nfs/dbraw/zinc/82/27/63/554822763.db2.gz AOYVAGZQVMBYNP-UHFFFAOYSA-N 1 2 468.354 6.870 50 5 JKBALO CC(C)CCNC(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000009473227 555256081 /nfs/dbraw/zinc/25/60/81/555256081.db2.gz IDQSDDWHBARJAO-UHFFFAOYSA-N 1 2 457.397 5.053 50 5 JKBALO Cc1csc(Sc2ccc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2[N+](=O)[O-])n1 ZINC000009508369 555294697 /nfs/dbraw/zinc/29/46/97/555294697.db2.gz ZZQSWCPGJSTIPE-OAHLLOKOSA-N 1 2 465.560 5.188 50 5 JKBALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020331187 555776130 /nfs/dbraw/zinc/77/61/30/555776130.db2.gz KCDFFTJZTULTAK-UHFFFAOYSA-N 1 2 499.017 5.289 50 5 JKBALO C[N@H+]1CCc2c(sc3nc(SCc4ccc([N+](=O)[O-])cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020331187 555776134 /nfs/dbraw/zinc/77/61/34/555776134.db2.gz KCDFFTJZTULTAK-UHFFFAOYSA-N 1 2 499.017 5.289 50 5 JKBALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc12 ZINC000020532813 555803483 /nfs/dbraw/zinc/80/34/83/555803483.db2.gz XVHFFBMXTKNAMW-UHFFFAOYSA-N 1 2 466.419 6.466 50 5 JKBALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc12 ZINC000020532816 555803587 /nfs/dbraw/zinc/80/35/87/555803587.db2.gz YVVNPDPSCPWWOH-UHFFFAOYSA-N 1 2 466.419 6.466 50 5 JKBALO COc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1[N+](=O)[O-] ZINC000020532824 555803964 /nfs/dbraw/zinc/80/39/64/555803964.db2.gz KEEGZDNASAYHES-UHFFFAOYSA-N 1 2 496.445 6.475 50 5 JKBALO O=[N+]([O-])c1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020602880 555843710 /nfs/dbraw/zinc/84/37/10/555843710.db2.gz AVIIJWDQOKVGGH-HSZRJFAPSA-N 1 2 475.936 5.210 50 5 JKBALO COc1ccc(NC(=O)c2nnc(CSc3nc4ccccc4c4[nH+]c5ccccc5n43)s2)cc1 ZINC000025057743 556176445 /nfs/dbraw/zinc/17/64/45/556176445.db2.gz NPYFWBYMVVHRQO-UHFFFAOYSA-N 1 2 498.593 5.440 50 5 JKBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)ccc1Sc1ccc(Cl)cc1 ZINC000063111067 569615106 /nfs/dbraw/zinc/61/51/06/569615106.db2.gz MEOIDRCXAVJIBY-UHFFFAOYSA-N 1 2 474.413 6.375 50 5 JKBALO Cc1ccc(N(C(=O)c2ccco2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683277 569644390 /nfs/dbraw/zinc/64/43/90/569644390.db2.gz APSFAOPXYJAIID-UHFFFAOYSA-N 1 2 453.926 5.461 50 5 JKBALO COc1cccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683606 569644542 /nfs/dbraw/zinc/64/45/42/569644542.db2.gz MNUXTSIISQDNTO-UHFFFAOYSA-N 1 2 479.964 5.568 50 5 JKBALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3C)cc1)=[NH+]CC2 ZINC000035623014 569705580 /nfs/dbraw/zinc/70/55/80/569705580.db2.gz DIKHCPSMIFSZKZ-UHFFFAOYSA-N 1 2 474.517 5.152 50 5 JKBALO Cc1cccc(-c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000085410159 569710574 /nfs/dbraw/zinc/71/05/74/569710574.db2.gz HYYCMSABBYCHHM-UHFFFAOYSA-N 1 2 497.599 5.185 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229398 570078872 /nfs/dbraw/zinc/07/88/72/570078872.db2.gz CPCVLAVLDOABTR-CHQSNSNVSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229398 570078873 /nfs/dbraw/zinc/07/88/73/570078873.db2.gz CPCVLAVLDOABTR-CHQSNSNVSA-N 1 2 487.943 5.157 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000004786445 194398546 /nfs/dbraw/zinc/39/85/46/194398546.db2.gz LJECTCMAZCLOMV-DEOSSOPVSA-N 1 2 453.502 5.489 50 5 JKBALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3cccc([N+](=O)[O-])c3)n2n1 ZINC000020643428 195194244 /nfs/dbraw/zinc/19/42/44/195194244.db2.gz JHMDOTPFNCPTSN-UHFFFAOYSA-N 1 2 495.568 5.379 50 5 JKBALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)cc1)=[NH+]CC2 ZINC000033683414 523023102 /nfs/dbraw/zinc/02/31/02/523023102.db2.gz PEVJQNYLUQXGQH-UHFFFAOYSA-N 1 2 474.517 5.152 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000004786437 525021758 /nfs/dbraw/zinc/02/17/58/525021758.db2.gz NVKJGHQDANITLN-DEOSSOPVSA-N 1 2 453.502 5.489 50 5 JKBALO Clc1cccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4[nH+]c32)c1 ZINC000002605549 526972827 /nfs/dbraw/zinc/97/28/27/526972827.db2.gz CKLYRODQNZJEOH-UHFFFAOYSA-N 1 2 472.773 7.514 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000022481646 527062176 /nfs/dbraw/zinc/06/21/76/527062176.db2.gz MNVRMEVEBVSTBK-UHFFFAOYSA-N 1 2 495.608 5.005 50 5 JKBALO CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000001069367 553904016 /nfs/dbraw/zinc/90/40/16/553904016.db2.gz OYUWOZFNQLLWDR-SANMLTNESA-N 1 2 497.555 5.888 50 5 JKBALO C[C@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000009338644 555107149 /nfs/dbraw/zinc/10/71/49/555107149.db2.gz QAJYUFLAQXVNKP-HXUWFJFHSA-N 1 2 496.636 6.366 50 5 JKBALO Cc1csc(Sc2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)cc2[N+](=O)[O-])n1 ZINC000009508368 555294687 /nfs/dbraw/zinc/29/46/87/555294687.db2.gz ZZQSWCPGJSTIPE-HNNXBMFYSA-N 1 2 465.560 5.188 50 5 JKBALO O=[N+]([O-])c1ccc(N2CCN(c3nc(NCCc4c[nH]c5ccccc45)c4ccccc4[nH+]3)CC2)cc1 ZINC000009679413 555406392 /nfs/dbraw/zinc/40/63/92/555406392.db2.gz MTMLPIXJDXLJLL-UHFFFAOYSA-N 1 2 493.571 5.001 50 5 JKBALO CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CCc1c2ccccc2[nH+]c2ccccc21 ZINC000019908329 555536472 /nfs/dbraw/zinc/53/64/72/555536472.db2.gz BBINWDOAYVTYBQ-UHFFFAOYSA-N 1 2 458.558 5.214 50 5 JKBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)c(C)c1 ZINC000014272812 555771132 /nfs/dbraw/zinc/77/11/32/555771132.db2.gz CHJVZPCWUQTGEX-UHFFFAOYSA-N 1 2 458.522 5.044 50 5 JKBALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc12 ZINC000020532819 555803620 /nfs/dbraw/zinc/80/36/20/555803620.db2.gz XOTGUIVRZXEWER-UHFFFAOYSA-N 1 2 480.446 6.775 50 5 JKBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549251 555915160 /nfs/dbraw/zinc/91/51/60/555915160.db2.gz RXPIEJMUNXPNSN-CYBMUJFWSA-N 1 2 454.939 5.406 50 5 JKBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1 ZINC000015549251 555915163 /nfs/dbraw/zinc/91/51/63/555915163.db2.gz RXPIEJMUNXPNSN-CYBMUJFWSA-N 1 2 454.939 5.406 50 5 JKBALO C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012819589 556115654 /nfs/dbraw/zinc/11/56/54/556115654.db2.gz CHUGAMPOSJZOCP-ZDUSSCGKSA-N 1 2 481.862 5.200 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccc(Br)cc1 ZINC000034688551 569645640 /nfs/dbraw/zinc/64/56/40/569645640.db2.gz GFIRNGRYVAAFBM-UHFFFAOYSA-N 1 2 463.360 5.529 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 ZINC000001428561 194119503 /nfs/dbraw/zinc/11/95/03/194119503.db2.gz YXYNARUNKLHSLS-RUZDIDTESA-N 1 2 497.511 5.218 50 5 JKBALO CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2c3ccccc3[nH+]c2N1 ZINC000004786628 194398810 /nfs/dbraw/zinc/39/88/10/194398810.db2.gz ZLKNCWSGMDQTRD-QFIPXVFZSA-N 1 2 459.893 5.526 50 5 JKBALO Cc1ccc(Sc2ccc(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2[N+](=O)[O-])cc1 ZINC000063111065 195431078 /nfs/dbraw/zinc/43/10/78/195431078.db2.gz VAOGCSOMICHFCV-UHFFFAOYSA-N 1 2 453.995 6.030 50 5 JKBALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412250 521236196 /nfs/dbraw/zinc/23/61/96/521236196.db2.gz UDNUOAXTDIHDDH-XMMPIXPASA-N 1 2 469.501 5.271 50 5 JKBALO COc1cc(OC)cc([C@@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000009467061 522878621 /nfs/dbraw/zinc/87/86/21/522878621.db2.gz UJCATTBTCZDCEH-GOSISDBHSA-N 1 2 470.835 5.219 50 5 JKBALO COc1cc(OC)cc([C@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2[nH+]ccn2C)c1 ZINC000009467065 522884049 /nfs/dbraw/zinc/88/40/49/522884049.db2.gz UJCATTBTCZDCEH-SFHVURJKSA-N 1 2 470.835 5.219 50 5 JKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672226 523040522 /nfs/dbraw/zinc/04/05/22/523040522.db2.gz LDECEJAXSXIBTD-RUZDIDTESA-N 1 2 482.920 5.142 50 5 JKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672226 523040526 /nfs/dbraw/zinc/04/05/26/523040526.db2.gz LDECEJAXSXIBTD-RUZDIDTESA-N 1 2 482.920 5.142 50 5 JKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672224 523051368 /nfs/dbraw/zinc/05/13/68/523051368.db2.gz LDECEJAXSXIBTD-VWLOTQADSA-N 1 2 482.920 5.142 50 5 JKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1cc3c(cc1[N+](=O)[O-])OCO3)CC2 ZINC000016672224 523051374 /nfs/dbraw/zinc/05/13/74/523051374.db2.gz LDECEJAXSXIBTD-VWLOTQADSA-N 1 2 482.920 5.142 50 5 JKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672232 523051948 /nfs/dbraw/zinc/05/19/48/523051948.db2.gz LSTUOAHBCXPCAT-MDRWGITRSA-N 1 2 464.949 5.926 50 5 JKBALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672232 523051957 /nfs/dbraw/zinc/05/19/57/523051957.db2.gz LSTUOAHBCXPCAT-MDRWGITRSA-N 1 2 464.949 5.926 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000012447075 525023287 /nfs/dbraw/zinc/02/32/87/525023287.db2.gz HNBNOMMGYORCSI-XMMPIXPASA-N 1 2 453.502 5.489 50 5 JKBALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1[N+](=O)[O-] ZINC000001069371 553904008 /nfs/dbraw/zinc/90/40/08/553904008.db2.gz OYUWOZFNQLLWDR-AREMUKBSSA-N 1 2 497.555 5.888 50 5 JKBALO Cc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(Br)cc2)cc1 ZINC000008934452 554829130 /nfs/dbraw/zinc/82/91/30/554829130.db2.gz BQKNXFFGQPSGNK-UHFFFAOYSA-N 1 2 452.355 7.169 50 5 JKBALO O=[N+]([O-])c1ccc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020169397 555680150 /nfs/dbraw/zinc/68/01/50/555680150.db2.gz XHQXZQNNSOIKLI-HSZRJFAPSA-N 1 2 452.898 5.068 50 5 JKBALO Cc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)co2)c(C)c1 ZINC000012537315 556010323 /nfs/dbraw/zinc/01/03/23/556010323.db2.gz JAXLDYLZSLILTR-UHFFFAOYSA-N 1 2 460.456 5.208 50 5 JKBALO O=C(Oc1ccc2ccccc2c1C[NH+]1CCOCC1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000012546769 556023179 /nfs/dbraw/zinc/02/31/79/556023179.db2.gz GYBDFZSVUSJDCI-UHFFFAOYSA-N 1 2 489.572 5.180 50 5 JKBALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946704 556083313 /nfs/dbraw/zinc/08/33/13/556083313.db2.gz GDCXGKDJDKIXFS-INIZCTEOSA-N 1 2 484.622 5.094 50 5 JKBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)c1ccccc1 ZINC000023774355 556087956 /nfs/dbraw/zinc/08/79/56/556087956.db2.gz PTJSSIYFHPIXKZ-QFIPXVFZSA-N 1 2 462.893 5.293 50 5 JKBALO C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012819593 556115624 /nfs/dbraw/zinc/11/56/24/556115624.db2.gz CHUGAMPOSJZOCP-CYBMUJFWSA-N 1 2 481.862 5.200 50 5 JKBALO O=[N+]([O-])c1ccc(COc2ccccc2C2N(Cc3ccccc3)CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000019333507 556342473 /nfs/dbraw/zinc/34/24/73/556342473.db2.gz CXDJFWRWJVWXTK-UHFFFAOYSA-N 1 2 493.607 6.581 50 5 JKBALO O=[N+]([O-])c1ccc(COc2ccccc2C2N(Cc3ccccc3)CCC[N@H+]2Cc2ccccc2)cc1 ZINC000019333507 556342476 /nfs/dbraw/zinc/34/24/76/556342476.db2.gz CXDJFWRWJVWXTK-UHFFFAOYSA-N 1 2 493.607 6.581 50 5 JKBALO O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000034683499 569644259 /nfs/dbraw/zinc/64/42/59/569644259.db2.gz ULCCUDZMWAIPNF-UHFFFAOYSA-N 1 2 485.918 5.838 50 5 JKBALO Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1F ZINC000034683633 569644443 /nfs/dbraw/zinc/64/44/43/569644443.db2.gz IMDLTYHYOBKJFU-UHFFFAOYSA-N 1 2 481.955 6.007 50 5 JKBALO COc1cccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683611 569644505 /nfs/dbraw/zinc/64/45/05/569644505.db2.gz ZQPUKVYQAHXAGM-UHFFFAOYSA-N 1 2 493.991 5.877 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000037133123 569781306 /nfs/dbraw/zinc/78/13/06/569781306.db2.gz CPCVLAVLDOABTR-LAOBSVPGSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000037133123 569781307 /nfs/dbraw/zinc/78/13/07/569781307.db2.gz CPCVLAVLDOABTR-LAOBSVPGSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384738 569785843 /nfs/dbraw/zinc/78/58/43/569785843.db2.gz ZQBOSYOTUUZXDY-UHFFFAOYSA-N 1 2 495.583 5.021 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229407 570078931 /nfs/dbraw/zinc/07/89/31/570078931.db2.gz CPCVLAVLDOABTR-PSELDJGJSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000250229407 570078933 /nfs/dbraw/zinc/07/89/33/570078933.db2.gz CPCVLAVLDOABTR-PSELDJGJSA-N 1 2 487.943 5.157 50 5 JKBALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 ZINC000001428560 194119621 /nfs/dbraw/zinc/11/96/21/194119621.db2.gz YXYNARUNKLHSLS-VWLOTQADSA-N 1 2 497.511 5.218 50 5 JKBALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cc(C)ccc4C)cn32)CC1 ZINC000096288318 130031980 /nfs/dbraw/zinc/03/19/80/130031980.db2.gz QLZPBUKPJKEATE-UHFFFAOYSA-N 1 2 497.599 5.248 50 5 JKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672233 523040278 /nfs/dbraw/zinc/04/02/78/523040278.db2.gz LSTUOAHBCXPCAT-KXZPLDGJSA-N 1 2 464.949 5.926 50 5 JKBALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](C/C=C/c1ccccc1[N+](=O)[O-])CC2 ZINC000016672233 523040287 /nfs/dbraw/zinc/04/02/87/523040287.db2.gz LSTUOAHBCXPCAT-KXZPLDGJSA-N 1 2 464.949 5.926 50 5 JKBALO Clc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000002306072 554141936 /nfs/dbraw/zinc/14/19/36/554141936.db2.gz WPBYCGKRHAVZCM-UHFFFAOYSA-N 1 2 472.773 7.514 50 5 JKBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 ZINC000002881289 554403180 /nfs/dbraw/zinc/40/31/80/554403180.db2.gz IYNDZAPVAJSBED-UHFFFAOYSA-N 1 2 458.522 5.044 50 5 JKBALO O=[N+]([O-])c1cc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)c(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000006446948 554541244 /nfs/dbraw/zinc/54/12/44/554541244.db2.gz NPXYRELKYNRNNO-UHFFFAOYSA-N 1 2 468.473 5.509 50 5 JKBALO CCCCN(C)C(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000009473219 555255867 /nfs/dbraw/zinc/25/58/67/555255867.db2.gz QWYWSSGJPRMUCW-UHFFFAOYSA-N 1 2 457.397 5.149 50 5 JKBALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3[nH+]2)cc1 ZINC000020532798 555803614 /nfs/dbraw/zinc/80/36/14/555803614.db2.gz JNRWAMJITBCPKL-UHFFFAOYSA-N 1 2 458.474 5.465 50 5 JKBALO O=[N+]([O-])c1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020602877 555843753 /nfs/dbraw/zinc/84/37/53/555843753.db2.gz AVIIJWDQOKVGGH-QHCPKHFHSA-N 1 2 475.936 5.210 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(C)[nH+]2)cc1 ZINC000015838376 556021654 /nfs/dbraw/zinc/02/16/54/556021654.db2.gz NMHXIYMLMLAEHV-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[nH+]c(C)n2)cc1 ZINC000015838376 556021657 /nfs/dbraw/zinc/02/16/57/556021657.db2.gz NMHXIYMLMLAEHV-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO COc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)cs2)cc1 ZINC000062271378 569610442 /nfs/dbraw/zinc/61/04/42/569610442.db2.gz MPDLAUUHJOHPNW-UHFFFAOYSA-N 1 2 478.496 5.068 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000033834183 569635829 /nfs/dbraw/zinc/63/58/29/569635829.db2.gz JPTRIYREWVKFRO-SRGWNRLKSA-N 1 2 453.539 5.105 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000033834183 569635831 /nfs/dbraw/zinc/63/58/31/569635831.db2.gz JPTRIYREWVKFRO-SRGWNRLKSA-N 1 2 453.539 5.105 50 5 JKBALO COc1cccc(N(C(=O)c2cccs2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000034683438 569644317 /nfs/dbraw/zinc/64/43/17/569644317.db2.gz VJZKCPZZBPSMRA-UHFFFAOYSA-N 1 2 485.993 5.630 50 5 JKBALO O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348434 569771017 /nfs/dbraw/zinc/77/10/17/569771017.db2.gz VRMYKOKVGBMPNI-HHHXNRCGSA-N 1 2 473.960 6.837 50 5 JKBALO O=[N+]([O-])c1ccc(Cl)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348434 569771018 /nfs/dbraw/zinc/77/10/18/569771018.db2.gz VRMYKOKVGBMPNI-HHHXNRCGSA-N 1 2 473.960 6.837 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1cc(C(F)(F)F)ccc1Cl ZINC000020618210 195189918 /nfs/dbraw/zinc/18/99/18/195189918.db2.gz VUTYPFYWWMODEQ-UHFFFAOYSA-N 1 2 486.906 6.439 50 5 JKBALO COc1cc(OC)c(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1Cl ZINC000016393608 522802452 /nfs/dbraw/zinc/80/24/52/522802452.db2.gz VIAACSWRUVMCTH-UHFFFAOYSA-N 1 2 478.961 5.437 50 5 JKBALO O=c1cc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)nc2ccc(Br)cn12 ZINC000008760677 554661439 /nfs/dbraw/zinc/66/14/39/554661439.db2.gz MLLMLMDOBGOTIT-UHFFFAOYSA-N 1 2 488.370 5.098 50 5 JKBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCNc1nc(N2CCCC2)[nH+]c2ccccc21 ZINC000009158341 554948143 /nfs/dbraw/zinc/94/81/43/554948143.db2.gz LFRPTUJDLMQGRS-UHFFFAOYSA-N 1 2 460.460 5.071 50 5 JKBALO CC[C@H](Sc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)C(=O)NCc1ccco1 ZINC000009473208 555255875 /nfs/dbraw/zinc/25/58/75/555255875.db2.gz APGRJERDENVSNX-FQEVSTJZSA-N 1 2 495.402 5.578 50 5 JKBALO CC1CCN(C(=O)CSc2nc3ccc(Br)cc3c3[nH+]c4ccccc4n32)CC1 ZINC000009473217 555255913 /nfs/dbraw/zinc/25/59/13/555255913.db2.gz DPIHPTCWQXJXHS-UHFFFAOYSA-N 1 2 469.408 5.149 50 5 JKBALO O=C(CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21)c1ccc(F)cc1 ZINC000009473234 555256102 /nfs/dbraw/zinc/25/61/02/555256102.db2.gz DLAYVXHUPWJVAK-UHFFFAOYSA-N 1 2 466.335 5.912 50 5 JKBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N(c1nc2ccccc2s1)c1cccc(Cl)c1 ZINC000013149425 555352309 /nfs/dbraw/zinc/35/23/09/555352309.db2.gz ZSGKKUBCHICSPO-UHFFFAOYSA-N 1 2 475.917 6.022 50 5 JKBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000009805848 555518110 /nfs/dbraw/zinc/51/81/10/555518110.db2.gz VZPKCWLSKGNRBW-UHFFFAOYSA-N 1 2 458.522 5.044 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108252 555642771 /nfs/dbraw/zinc/64/27/71/555642771.db2.gz JPTRIYREWVKFRO-XVTZWQNCSA-N 1 2 453.539 5.105 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000020108252 555642774 /nfs/dbraw/zinc/64/27/74/555642774.db2.gz JPTRIYREWVKFRO-XVTZWQNCSA-N 1 2 453.539 5.105 50 5 JKBALO Cc1cccc(N2CC[NH+]([C@@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)c1C ZINC000012546846 556023112 /nfs/dbraw/zinc/02/31/12/556023112.db2.gz KBVCSZKEQVIHIB-RUZDIDTESA-N 1 2 478.980 5.367 50 5 JKBALO Cc1cccc(N2CC[NH+]([C@H](C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)c1C ZINC000012546847 556023200 /nfs/dbraw/zinc/02/32/00/556023200.db2.gz KBVCSZKEQVIHIB-VWLOTQADSA-N 1 2 478.980 5.367 50 5 JKBALO O=C(Nc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012560168 556051898 /nfs/dbraw/zinc/05/18/98/556051898.db2.gz KHVIVPPSMZMTCU-UHFFFAOYSA-N 1 2 459.428 5.042 50 5 JKBALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946702 556083192 /nfs/dbraw/zinc/08/31/92/556083192.db2.gz GDCXGKDJDKIXFS-MRXNPFEDSA-N 1 2 484.622 5.094 50 5 JKBALO Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683317 569644363 /nfs/dbraw/zinc/64/43/63/569644363.db2.gz QHIBDXRLRGJLFT-UHFFFAOYSA-N 1 2 463.965 5.868 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccccc1Br ZINC000034719961 569652459 /nfs/dbraw/zinc/65/24/59/569652459.db2.gz PCAILOYGEPQUFW-UHFFFAOYSA-N 1 2 463.360 5.529 50 5 JKBALO Cc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000001880511 194151999 /nfs/dbraw/zinc/15/19/99/194151999.db2.gz HCGFFJPTHGKOLU-UHFFFAOYSA-N 1 2 452.355 7.169 50 5 JKBALO CC[N@H+](CCCNc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677557 195202625 /nfs/dbraw/zinc/20/26/25/195202625.db2.gz ROCPSNUQQKGLSI-UHFFFAOYSA-N 1 2 464.541 5.932 50 5 JKBALO CC[N@@H+](CCCNc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677557 195202626 /nfs/dbraw/zinc/20/26/26/195202626.db2.gz ROCPSNUQQKGLSI-UHFFFAOYSA-N 1 2 464.541 5.932 50 5 JKBALO CC[N@H+](CCCNc1ccc(C(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677534 195202759 /nfs/dbraw/zinc/20/27/59/195202759.db2.gz UKDBAGGGUCNUBH-UHFFFAOYSA-N 1 2 460.578 6.101 50 5 JKBALO CC[N@@H+](CCCNc1ccc(C(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1cccc(C)c1 ZINC000020677534 195202762 /nfs/dbraw/zinc/20/27/62/195202762.db2.gz UKDBAGGGUCNUBH-UHFFFAOYSA-N 1 2 460.578 6.101 50 5 JKBALO CCc1ccccc1NC(=O)c1ccc(NCCC[N@@H+](CC)c2cccc(C)c2)c([N+](=O)[O-])c1 ZINC000020677492 195202814 /nfs/dbraw/zinc/20/28/14/195202814.db2.gz KEUMDVWMNDVCGJ-UHFFFAOYSA-N 1 2 460.578 6.046 50 5 JKBALO CCc1ccccc1NC(=O)c1ccc(NCCC[N@H+](CC)c2cccc(C)c2)c([N+](=O)[O-])c1 ZINC000020677492 195202817 /nfs/dbraw/zinc/20/28/17/195202817.db2.gz KEUMDVWMNDVCGJ-UHFFFAOYSA-N 1 2 460.578 6.046 50 5 JKBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 ZINC000002851575 554379661 /nfs/dbraw/zinc/37/96/61/554379661.db2.gz NSNFVNOODXQPIQ-UHFFFAOYSA-N 1 2 478.940 5.389 50 5 JKBALO COc1ccc(-n2c(-c3ccc(Br)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000009309412 555084274 /nfs/dbraw/zinc/08/42/74/555084274.db2.gz PZXOQNFYPWJEQB-UHFFFAOYSA-N 1 2 468.354 6.870 50 5 JKBALO CN(Cc1ccccc1)C(=O)CSc1nc2ccc(Br)cc2c2[nH+]c3ccccc3n21 ZINC000009473232 555256072 /nfs/dbraw/zinc/25/60/72/555256072.db2.gz XZXMVXFELTTXOQ-UHFFFAOYSA-N 1 2 491.414 5.549 50 5 JKBALO O=[N+]([O-])c1ccc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020169395 555680091 /nfs/dbraw/zinc/68/00/91/555680091.db2.gz XHQXZQNNSOIKLI-QHCPKHFHSA-N 1 2 452.898 5.068 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015413837 555905791 /nfs/dbraw/zinc/90/57/91/555905791.db2.gz CPCVLAVLDOABTR-IPVQETTRSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000015413837 555905794 /nfs/dbraw/zinc/90/57/94/555905794.db2.gz CPCVLAVLDOABTR-IPVQETTRSA-N 1 2 487.943 5.157 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)nc(C)[nH+]2)cc1 ZINC000015838374 556021636 /nfs/dbraw/zinc/02/16/36/556021636.db2.gz QDHLHHFNAIYTRR-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)[nH+]c(C)n2)cc1 ZINC000015838374 556021640 /nfs/dbraw/zinc/02/16/40/556021640.db2.gz QDHLHHFNAIYTRR-UHFFFAOYSA-N 1 2 454.490 5.741 50 5 JKBALO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000016283181 556132682 /nfs/dbraw/zinc/13/26/82/556132682.db2.gz GQXPRQHFPPSQGF-UHFFFAOYSA-N 1 2 499.398 5.785 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccccc1-c1ccccc1 ZINC000013134415 556363196 /nfs/dbraw/zinc/36/31/96/556363196.db2.gz GEDNJNXZFDBXCZ-UHFFFAOYSA-N 1 2 460.562 6.434 50 5 JKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1cccc(Br)c1 ZINC000033722310 569632064 /nfs/dbraw/zinc/63/20/64/569632064.db2.gz AFFUZVGPXXTNOU-UHFFFAOYSA-N 1 2 463.360 5.529 50 5 JKBALO CC(C)c1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000033834185 569635867 /nfs/dbraw/zinc/63/58/67/569635867.db2.gz JPTRIYREWVKFRO-OJLQRUNKSA-N 1 2 453.539 5.105 50 5 JKBALO COc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000034683224 569644340 /nfs/dbraw/zinc/64/43/40/569644340.db2.gz IZRSZOBJZZFDMN-UHFFFAOYSA-N 1 2 479.964 5.568 50 5 JKBALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc1)=[NH+]CC2 ZINC000035079871 569674328 /nfs/dbraw/zinc/67/43/28/569674328.db2.gz PSWXUOSESKPARA-UHFFFAOYSA-N 1 2 474.517 5.152 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165848 569677147 /nfs/dbraw/zinc/67/71/47/569677147.db2.gz CPCVLAVLDOABTR-AALWMKDKSA-N 1 2 487.943 5.157 50 5 JKBALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000035165848 569677148 /nfs/dbraw/zinc/67/71/48/569677148.db2.gz CPCVLAVLDOABTR-AALWMKDKSA-N 1 2 487.943 5.157 50 5 JKBALO O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348433 569770973 /nfs/dbraw/zinc/77/09/73/569770973.db2.gz VRMYKOKVGBMPNI-MHZLTWQESA-N 1 2 473.960 6.837 50 5 JKBALO O=[N+]([O-])c1ccc(Cl)c([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000036348433 569770974 /nfs/dbraw/zinc/77/09/74/569770974.db2.gz VRMYKOKVGBMPNI-MHZLTWQESA-N 1 2 473.960 6.837 50 5 JKBALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385055 569786040 /nfs/dbraw/zinc/78/60/40/569786040.db2.gz GHHWHBNQVOECLV-UHFFFAOYSA-N 1 2 497.599 5.267 50 5 JKBALO