smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000009069500 554886240 /nfs/dbraw/zinc/88/62/40/554886240.db2.gz IXBAPRHXVWSYRR-FPOVZHCZSA-N 1 2 457.402 3.286 50 5 JGBALO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000012520970 555991783 /nfs/dbraw/zinc/99/17/83/555991783.db2.gz YNWOXCZBCICNDB-LJQANCHMSA-N 1 2 458.496 3.021 50 5 JGBALO Cc1nc(N2CCOCC2)cc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)[nH+]1 ZINC000015838406 556021851 /nfs/dbraw/zinc/02/18/51/556021851.db2.gz VBQJJFSPANWYPW-UHFFFAOYSA-N 1 2 470.511 3.074 50 5 JGBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000015838406 556021857 /nfs/dbraw/zinc/02/18/57/556021857.db2.gz VBQJJFSPANWYPW-UHFFFAOYSA-N 1 2 470.511 3.074 50 5 JGBALO Cc1nn(-c2ccccc2)c(C)c1Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035292590 569679690 /nfs/dbraw/zinc/67/96/90/569679690.db2.gz ZCNVYYDCHOQINB-UHFFFAOYSA-N 1 2 470.555 3.077 50 5 JGBALO Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100445206 569761362 /nfs/dbraw/zinc/76/13/62/569761362.db2.gz DAVVTPNCNRGHGY-IBGZPJMESA-N 1 2 481.560 3.215 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036543706 569776389 /nfs/dbraw/zinc/77/63/89/569776389.db2.gz NQCFJWSGJWKHTC-QRJOEMBSSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036543706 569776390 /nfs/dbraw/zinc/77/63/90/569776390.db2.gz NQCFJWSGJWKHTC-QRJOEMBSSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217578962 569880334 /nfs/dbraw/zinc/88/03/34/569880334.db2.gz PVYHLQMIDHACIG-TTYHFUOFSA-N 1 2 469.881 3.092 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217578962 569880335 /nfs/dbraw/zinc/88/03/35/569880335.db2.gz PVYHLQMIDHACIG-TTYHFUOFSA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329477 570066341 /nfs/dbraw/zinc/06/63/41/570066341.db2.gz ZKVONUSPGCQWCG-BTHPGYMESA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329477 570066342 /nfs/dbraw/zinc/06/63/42/570066342.db2.gz ZKVONUSPGCQWCG-BTHPGYMESA-N 1 2 469.881 3.092 50 5 JGBALO O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003017526 194207648 /nfs/dbraw/zinc/20/76/48/194207648.db2.gz QDXGUEAORKHSFK-UHFFFAOYSA-N 1 2 486.937 3.438 50 5 JGBALO O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020646273 195194837 /nfs/dbraw/zinc/19/48/37/195194837.db2.gz YURCZLFQWKXOMU-UHFFFAOYSA-N 1 2 476.920 3.188 50 5 JGBALO COc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1OC ZINC000057470957 195342395 /nfs/dbraw/zinc/34/23/95/195342395.db2.gz TWCDILXXSPEVEG-MRXNPFEDSA-N 1 2 465.510 3.309 50 5 JGBALO CCNc1cc2oc3c/c(=[NH+]/CC)c(C)cc-3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C ZINC000044784099 520208606 /nfs/dbraw/zinc/20/86/06/520208606.db2.gz DROUEUZBNAUJLR-WMMMYUQOSA-N 1 2 488.588 3.481 50 5 in-vitro JGBALO COc1ccccc1CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036255676 524417829 /nfs/dbraw/zinc/41/78/29/524417829.db2.gz YXDIVIBSDNEIFL-VWLOTQADSA-N 1 2 494.592 3.279 50 5 JGBALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964672 554838659 /nfs/dbraw/zinc/83/86/59/554838659.db2.gz TZWXERXTGQRKCD-DHLKQENFSA-N 1 2 484.516 3.048 50 5 biogenic JGBALO COc1ccc(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1S(N)(=O)=O ZINC000009670081 555386064 /nfs/dbraw/zinc/38/60/64/555386064.db2.gz YWWUZWNSRRGQHW-UHFFFAOYSA-N 1 2 493.570 3.423 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000013592726 555527964 /nfs/dbraw/zinc/52/79/64/555527964.db2.gz NQCFJWSGJWKHTC-WSUBETFTSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000013592726 555527965 /nfs/dbraw/zinc/52/79/65/555527965.db2.gz NQCFJWSGJWKHTC-WSUBETFTSA-N 1 2 458.474 3.374 50 5 JGBALO C[NH+](C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010218187 555650381 /nfs/dbraw/zinc/65/03/81/555650381.db2.gz VOGFHJDZGFKSOS-UHFFFAOYSA-N 1 2 476.580 3.353 50 5 JGBALO Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)[nH+]c(C)n2)cc1 ZINC000015671313 555928402 /nfs/dbraw/zinc/92/84/02/555928402.db2.gz RXPMBXDEFNOVMZ-UHFFFAOYSA-N 1 2 468.539 3.256 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107767 556008863 /nfs/dbraw/zinc/00/88/63/556008863.db2.gz NYTGLTCJNQXYIK-HSZRJFAPSA-N 1 2 462.506 3.185 50 5 JGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCc1cccnc1-n1cc[nH+]c1 ZINC000030587471 556367669 /nfs/dbraw/zinc/36/76/69/556367669.db2.gz VOTFFSDYDYZGEN-UHFFFAOYSA-N 1 2 456.528 3.352 50 5 JGBALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008725499 569600324 /nfs/dbraw/zinc/60/03/24/569600324.db2.gz BATPQEQCSNIXHS-UHFFFAOYSA-N 1 2 465.491 3.016 50 5 JGBALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000063709778 569615893 /nfs/dbraw/zinc/61/58/93/569615893.db2.gz KIWLUKPYKWAJTJ-UHFFFAOYSA-N 1 2 479.943 3.192 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286340 569683942 /nfs/dbraw/zinc/68/39/42/569683942.db2.gz SFFJBPMAIACTJV-XMMPIXPASA-N 1 2 493.564 3.205 50 5 JGBALO Cc1nc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000035887876 569721143 /nfs/dbraw/zinc/72/11/43/569721143.db2.gz SGIRHVFAOVEZOR-UHFFFAOYSA-N 1 2 476.493 3.463 50 5 JGBALO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12)N1CCc2ccccc2C1 ZINC000035894598 569723058 /nfs/dbraw/zinc/72/30/58/569723058.db2.gz ZEAUFDZRYOKMBA-UKILVPOCSA-N 1 2 469.545 3.442 50 5 JGBALO O=C(NCc1ccccc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251823 569758437 /nfs/dbraw/zinc/75/84/37/569758437.db2.gz AHIFMOUSRWVRDD-QHCPKHFHSA-N 1 2 450.539 3.228 50 5 JGBALO O=C(Nc1ccc2c(c1)OCO2)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311952 569759880 /nfs/dbraw/zinc/75/98/80/569759880.db2.gz PSEDYYCUXPAQIF-QHCPKHFHSA-N 1 2 480.521 3.279 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149224 569818842 /nfs/dbraw/zinc/81/88/42/569818842.db2.gz AOOUJGFXFMYBBC-OALUTQOASA-N 1 2 486.573 3.130 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCC[N@@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149224 569818844 /nfs/dbraw/zinc/81/88/44/569818844.db2.gz AOOUJGFXFMYBBC-OALUTQOASA-N 1 2 486.573 3.130 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248106620 570074069 /nfs/dbraw/zinc/07/40/69/570074069.db2.gz LUKHITMRTGBWBF-AVDZWTPASA-N 1 2 480.908 3.296 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248106620 570074070 /nfs/dbraw/zinc/07/40/70/570074070.db2.gz LUKHITMRTGBWBF-AVDZWTPASA-N 1 2 480.908 3.296 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3cc(F)cc(N4CCCC4)c3)c([N+](=O)[O-])c2)CC1 ZINC000058222695 195374403 /nfs/dbraw/zinc/37/44/03/195374403.db2.gz LPKNGYWAERQPBE-UHFFFAOYSA-N 1 2 463.535 3.014 50 5 JGBALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000023043238 524098963 /nfs/dbraw/zinc/09/89/63/524098963.db2.gz NCXVEXDTHMEIGS-QFIPXVFZSA-N 1 2 463.490 3.277 50 5 JGBALO COc1cccc([C@@H]2[C@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1 ZINC000048232101 524132931 /nfs/dbraw/zinc/13/29/31/524132931.db2.gz HFIDGUTXYWGZKK-YADHBBJMSA-N 1 2 455.511 3.045 50 5 JGBALO COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000009042746 554869616 /nfs/dbraw/zinc/86/96/16/554869616.db2.gz NDHZJEXZWCZQBW-UHFFFAOYSA-N 1 2 485.928 3.272 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000013606862 555530933 /nfs/dbraw/zinc/53/09/33/555530933.db2.gz PELVCMHDFSMXKJ-RZTXVSJASA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000013606862 555530935 /nfs/dbraw/zinc/53/09/35/555530935.db2.gz PELVCMHDFSMXKJ-RZTXVSJASA-N 1 2 458.474 3.374 50 5 JGBALO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000023076451 556005172 /nfs/dbraw/zinc/00/51/72/556005172.db2.gz SGZSCTUYVRECGG-VQHVLOKHSA-N 1 2 473.913 3.028 50 5 JGBALO NS(=O)(=O)c1ccc(C[NH2+][C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000012551476 556033290 /nfs/dbraw/zinc/03/32/90/556033290.db2.gz QUIYQLYPLUOXAM-FQEVSTJZSA-N 1 2 474.926 3.365 50 5 JGBALO CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012556359 556042467 /nfs/dbraw/zinc/04/24/67/556042467.db2.gz IQHDEBWIPOYUNQ-NRFANRHFSA-N 1 2 450.536 3.479 50 5 JGBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000946 556105711 /nfs/dbraw/zinc/10/57/11/556105711.db2.gz OHWMQSUALPPHJK-LUCIHVKJSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000016000946 556105713 /nfs/dbraw/zinc/10/57/13/556105713.db2.gz OHWMQSUALPPHJK-LUCIHVKJSA-N 1 2 480.908 3.296 50 5 JGBALO COc1cc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000024497160 556132747 /nfs/dbraw/zinc/13/27/47/556132747.db2.gz UFWXRPWZRPZZRG-UHFFFAOYSA-N 1 2 463.437 3.098 50 5 JGBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000008718841 569597246 /nfs/dbraw/zinc/59/72/46/569597246.db2.gz YWCRWDLVRZTDNB-MRXNPFEDSA-N 1 2 466.588 3.306 50 5 JGBALO C[NH+](C)[C@@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1c(F)cccc1Cl ZINC000032983723 569606984 /nfs/dbraw/zinc/60/69/84/569606984.db2.gz IJBMPUWDYOSKMJ-IBGZPJMESA-N 1 2 450.898 3.257 50 5 JGBALO Cc1cc2nnc(Sc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3[N+](=O)[O-])n2c2ccccc12 ZINC000034859016 569667692 /nfs/dbraw/zinc/66/76/92/569667692.db2.gz RJCPXURQZNLWQI-UHFFFAOYSA-N 1 2 498.590 3.186 50 5 JGBALO CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000035355241 569682033 /nfs/dbraw/zinc/68/20/33/569682033.db2.gz XYQAASMBCYOOQH-QHCPKHFHSA-N 1 2 490.582 3.111 50 5 JGBALO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000035870255 569718170 /nfs/dbraw/zinc/71/81/70/569718170.db2.gz XMSGBVUVTLDJNT-LADGPHEKSA-N 1 2 457.534 3.216 50 5 JGBALO O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000096931122 569743829 /nfs/dbraw/zinc/74/38/29/569743829.db2.gz SGZSCTUYVRECGG-CLFYSBASSA-N 1 2 473.913 3.028 50 5 JGBALO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681736 569870823 /nfs/dbraw/zinc/87/08/23/569870823.db2.gz MGKNJBZMYROIDV-GGAORHGYSA-N 1 2 461.497 3.313 50 5 JGBALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317950 130063108 /nfs/dbraw/zinc/06/31/08/130063108.db2.gz MCILTRIALPDQPV-UHFFFAOYSA-N 1 2 455.559 3.032 50 5 JGBALO COc1cc(OC)cc([C@@H](NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2[nH+]ccn2C)c1 ZINC000022470531 522874915 /nfs/dbraw/zinc/87/49/15/522874915.db2.gz RNERTRZBPYQCKA-TWKPZUECSA-N 1 2 480.477 3.131 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034863287 523917037 /nfs/dbraw/zinc/91/70/37/523917037.db2.gz GDFRSCUWZCLXNA-UHFFFAOYSA-N 1 2 450.567 3.292 50 5 JGBALO O=C(NCCc1ccccc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036252860 526424052 /nfs/dbraw/zinc/42/40/52/526424052.db2.gz SPOHWALTKMQTOP-XMMPIXPASA-N 1 2 464.566 3.270 50 5 JGBALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000008964673 554838745 /nfs/dbraw/zinc/83/87/45/554838745.db2.gz TZWXERXTGQRKCD-WIOPSUGQSA-N 1 2 484.516 3.048 50 5 biogenic JGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000009338520 555106841 /nfs/dbraw/zinc/10/68/41/555106841.db2.gz LCMXMWHDJKCBHA-UHFFFAOYSA-N 1 2 475.571 3.003 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155149 555675381 /nfs/dbraw/zinc/67/53/81/555675381.db2.gz FCEOKEUFVDBFCW-INIZCTEOSA-N 1 2 466.494 3.078 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155149 555675384 /nfs/dbraw/zinc/67/53/84/555675384.db2.gz FCEOKEUFVDBFCW-INIZCTEOSA-N 1 2 466.494 3.078 50 5 JGBALO COc1ccc(NC(=O)[C@H](C)[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000014329221 555794961 /nfs/dbraw/zinc/79/49/61/555794961.db2.gz YEOMQWIMHDMNIZ-HNNXBMFYSA-N 1 2 469.494 3.297 50 5 JGBALO Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000023107723 556008848 /nfs/dbraw/zinc/00/88/48/556008848.db2.gz OYKNIKUBHDTCSB-QHCPKHFHSA-N 1 2 462.506 3.185 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3OC(F)(F)F)c([N+](=O)[O-])c2)CC1 ZINC000012536336 556009176 /nfs/dbraw/zinc/00/91/76/556009176.db2.gz DCZRIKGQUUTTFO-UHFFFAOYSA-N 1 2 474.461 3.042 50 5 JGBALO COc1ccccc1[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012550897 556032375 /nfs/dbraw/zinc/03/23/75/556032375.db2.gz NNLNZKJENXHQFF-OAQYLSRUSA-N 1 2 471.539 3.323 50 5 JGBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000944 556105697 /nfs/dbraw/zinc/10/56/97/556105697.db2.gz OHWMQSUALPPHJK-UAKAABGRSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000016000944 556105699 /nfs/dbraw/zinc/10/56/99/556105699.db2.gz OHWMQSUALPPHJK-UAKAABGRSA-N 1 2 480.908 3.296 50 5 JGBALO C[C@@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@@H](C)O1 ZINC000024528755 556134917 /nfs/dbraw/zinc/13/49/17/556134917.db2.gz GUNHTDYJIXNGCI-IAGOWNOFSA-N 1 2 490.582 3.013 50 5 JGBALO COc1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(I)c1O ZINC000016662892 556149716 /nfs/dbraw/zinc/14/97/16/556149716.db2.gz UIMWRJAKHOESNA-UHFFFAOYSA-N 1 2 469.279 3.236 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1 ZINC000012950001 556159605 /nfs/dbraw/zinc/15/96/05/556159605.db2.gz QIHDXVGIMTZMKX-UHFFFAOYSA-N 1 2 490.416 3.250 50 5 JGBALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1 ZINC000025719778 556231443 /nfs/dbraw/zinc/23/14/43/556231443.db2.gz YXKJRDCYOVJLGE-QGZVFWFLSA-N 1 2 466.567 3.487 50 5 JGBALO CCOc1ccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1OCC ZINC000036329695 563125918 /nfs/dbraw/zinc/12/59/18/563125918.db2.gz IVXSKBCTDLWJOU-UHFFFAOYSA-N 1 2 464.544 3.072 50 5 JGBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000008718842 569597189 /nfs/dbraw/zinc/59/71/89/569597189.db2.gz YWCRWDLVRZTDNB-INIZCTEOSA-N 1 2 466.588 3.306 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034859767 569667789 /nfs/dbraw/zinc/66/77/89/569667789.db2.gz SISWGPNGEKKGDI-LJQANCHMSA-N 1 2 487.607 3.482 50 5 JGBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000035283958 569679446 /nfs/dbraw/zinc/67/94/46/569679446.db2.gz KQLYBSUVHVIBEZ-AWEZNQCLSA-N 1 2 483.388 3.467 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286338 569683947 /nfs/dbraw/zinc/68/39/47/569683947.db2.gz FPUXIZUJRPKXEL-DEOSSOPVSA-N 1 2 493.564 3.205 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327742 570065530 /nfs/dbraw/zinc/06/55/30/570065530.db2.gz PVYHLQMIDHACIG-MVJPYGJCSA-N 1 2 469.881 3.092 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327742 570065531 /nfs/dbraw/zinc/06/55/31/570065531.db2.gz PVYHLQMIDHACIG-MVJPYGJCSA-N 1 2 469.881 3.092 50 5 JGBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000012629659 195061742 /nfs/dbraw/zinc/06/17/42/195061742.db2.gz PJIVOWVHMPNNJB-FQEVSTJZSA-N 1 2 455.902 3.338 50 5 JGBALO O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000012631333 195063519 /nfs/dbraw/zinc/06/35/19/195063519.db2.gz ILHIBHNJACUYTH-UHFFFAOYSA-N 1 2 486.575 3.415 50 5 JGBALO C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012765783 195113712 /nfs/dbraw/zinc/11/37/12/195113712.db2.gz UJEHVNGDHCFJRM-INIZCTEOSA-N 1 2 493.486 3.221 50 5 JGBALO O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020646344 195194821 /nfs/dbraw/zinc/19/48/21/195194821.db2.gz PCGOSCKUWDIPGJ-UHFFFAOYSA-N 1 2 476.920 3.188 50 5 JGBALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000020664571 195197823 /nfs/dbraw/zinc/19/78/23/195197823.db2.gz LYQBZDGVJNNZKP-UHFFFAOYSA-N 1 2 452.555 3.116 50 5 JGBALO Cc1ccc(C(=O)NC[C@H]2CCCO2)c(C2CC[NH+](Cc3ccc(O)c([N+](=O)[O-])c3)CC2)n1 ZINC000096281699 130028532 /nfs/dbraw/zinc/02/85/32/130028532.db2.gz CPDTVVDMXMDVTQ-LJQANCHMSA-N 1 2 454.527 3.292 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286197 521299358 /nfs/dbraw/zinc/29/93/58/521299358.db2.gz UXUHPKSYORVBCL-HNNXBMFYSA-N 1 2 472.473 3.200 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286197 521299368 /nfs/dbraw/zinc/29/93/68/521299368.db2.gz UXUHPKSYORVBCL-HNNXBMFYSA-N 1 2 472.473 3.200 50 5 JGBALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036264906 521368709 /nfs/dbraw/zinc/36/87/09/521368709.db2.gz RFLDLBRDWMRYBR-UHFFFAOYSA-N 1 2 481.509 3.022 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3Br)c([N+](=O)[O-])c2)CC1 ZINC000036329728 523914950 /nfs/dbraw/zinc/91/49/50/523914950.db2.gz MUSPAKAAYXMGLV-UHFFFAOYSA-N 1 2 474.308 3.225 50 5 JGBALO O=C(NCc1cccc(F)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254773 526719566 /nfs/dbraw/zinc/71/95/66/526719566.db2.gz OWFXQABVESJLIZ-QHCPKHFHSA-N 1 2 468.529 3.367 50 5 JGBALO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000009042883 554869584 /nfs/dbraw/zinc/86/95/84/554869584.db2.gz GINIKFICZMWXND-UHFFFAOYSA-N 1 2 495.536 3.018 50 5 JGBALO NS(=O)(=O)c1ccc(C[NH2+][C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 ZINC000009492029 555271027 /nfs/dbraw/zinc/27/10/27/555271027.db2.gz QUIYQLYPLUOXAM-HXUWFJFHSA-N 1 2 474.926 3.365 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)CC1 ZINC000012561717 556055423 /nfs/dbraw/zinc/05/54/23/556055423.db2.gz BGVCNRJLOBPKIG-UHFFFAOYSA-N 1 2 458.462 3.162 50 5 JGBALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000016042277 556121795 /nfs/dbraw/zinc/12/17/95/556121795.db2.gz TZWXERXTGQRKCD-RDGATRHJSA-N 1 2 484.516 3.048 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cn3cc[nH+]c3)c2)CC1 ZINC000025170039 556201941 /nfs/dbraw/zinc/20/19/41/556201941.db2.gz CBYYEHWSLHSNJM-UHFFFAOYSA-N 1 2 483.550 3.187 50 5 JGBALO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccsc1 ZINC000025331533 556209346 /nfs/dbraw/zinc/20/93/46/556209346.db2.gz DSQCZYALLNTYMD-FQEVSTJZSA-N 1 2 474.564 3.490 50 5 JGBALO COc1cc(OC)cc([C@@H](NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000029130352 556347363 /nfs/dbraw/zinc/34/73/63/556347363.db2.gz IZUHVIWJGPSYLP-OAQYLSRUSA-N 1 2 451.483 3.439 50 5 JGBALO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12)N1CCc2ccccc2C1 ZINC000035894596 569722988 /nfs/dbraw/zinc/72/29/88/569722988.db2.gz ZEAUFDZRYOKMBA-ILBGXUMGSA-N 1 2 469.545 3.442 50 5 JGBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000100090944 569752777 /nfs/dbraw/zinc/75/27/77/569752777.db2.gz VEYIQUYORJTKTM-GOSISDBHSA-N 1 2 480.855 3.217 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327741 570065561 /nfs/dbraw/zinc/06/55/61/570065561.db2.gz PVYHLQMIDHACIG-KNTRFNDTSA-N 1 2 469.881 3.092 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327741 570065562 /nfs/dbraw/zinc/06/55/62/570065562.db2.gz PVYHLQMIDHACIG-KNTRFNDTSA-N 1 2 469.881 3.092 50 5 JGBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NCc1ccccc1OC(F)(F)F ZINC000062410019 195421274 /nfs/dbraw/zinc/42/12/74/195421274.db2.gz SOMMDAJXYWSKJN-UHFFFAOYSA-N 1 2 489.454 3.480 50 5 JGBALO CC[C@H](C)c1nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317135 130060458 /nfs/dbraw/zinc/06/04/58/130060458.db2.gz YGNXJYCMWLQQSM-FXAWDEMLSA-N 1 2 467.570 3.483 50 5 JGBALO CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000016252440 520924609 /nfs/dbraw/zinc/92/46/09/520924609.db2.gz HHHSNAZSIMXDJM-UHFFFAOYSA-N 1 2 470.526 3.069 50 5 JGBALO O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009730460 555465851 /nfs/dbraw/zinc/46/58/51/555465851.db2.gz OFNFHDBLPQGUCB-UHFFFAOYSA-N 1 2 470.492 3.290 50 5 JGBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000020103469 555635612 /nfs/dbraw/zinc/63/56/12/555635612.db2.gz ZBPVJZBYLAMFML-UHFFFAOYSA-N 1 2 460.375 3.315 50 5 JGBALO O=[N+]([O-])c1ccc(C[N@H+]2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000020103469 555635613 /nfs/dbraw/zinc/63/56/13/555635613.db2.gz ZBPVJZBYLAMFML-UHFFFAOYSA-N 1 2 460.375 3.315 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155147 555675325 /nfs/dbraw/zinc/67/53/25/555675325.db2.gz FCEOKEUFVDBFCW-MRXNPFEDSA-N 1 2 466.494 3.078 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)C1 ZINC000020155147 555675326 /nfs/dbraw/zinc/67/53/26/555675326.db2.gz FCEOKEUFVDBFCW-MRXNPFEDSA-N 1 2 466.494 3.078 50 5 JGBALO O=C(C[NH+]1CCC(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1)Nc1ccccc1 ZINC000011525810 555785642 /nfs/dbraw/zinc/78/56/42/555785642.db2.gz PNUCZXSWUJKGJK-UHFFFAOYSA-N 1 2 465.554 3.031 50 5 JGBALO Cc1ccc(Nc2cc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH+]c(C)n2)cc1 ZINC000015838395 556022025 /nfs/dbraw/zinc/02/20/25/556022025.db2.gz QULMQYTYLIDRRW-UHFFFAOYSA-N 1 2 468.539 3.256 50 5 JGBALO CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012556358 556042588 /nfs/dbraw/zinc/04/25/88/556042588.db2.gz IQHDEBWIPOYUNQ-OAQYLSRUSA-N 1 2 450.536 3.479 50 5 JGBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1 ZINC000034682152 569643790 /nfs/dbraw/zinc/64/37/90/569643790.db2.gz MXNLPMMOQBLVEB-UHFFFAOYSA-N 1 2 471.514 3.252 50 5 JGBALO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000035870254 569718108 /nfs/dbraw/zinc/71/81/08/569718108.db2.gz XMSGBVUVTLDJNT-ISKFKSNPSA-N 1 2 457.534 3.216 50 5 JGBALO CC[N@@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)c32)C1 ZINC000035888274 569721099 /nfs/dbraw/zinc/72/10/99/569721099.db2.gz NQWFJXHKFYIDTK-UHFFFAOYSA-N 1 2 466.567 3.248 50 5 JGBALO CC[N@H+]1CCc2c(sc3nc(C)nc(N4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)c32)C1 ZINC000035888274 569721101 /nfs/dbraw/zinc/72/11/01/569721101.db2.gz NQWFJXHKFYIDTK-UHFFFAOYSA-N 1 2 466.567 3.248 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036331900 569763408 /nfs/dbraw/zinc/76/34/08/569763408.db2.gz NQCFJWSGJWKHTC-YBGOQADZSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036331900 569763409 /nfs/dbraw/zinc/76/34/09/569763409.db2.gz NQCFJWSGJWKHTC-YBGOQADZSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000230072358 570044438 /nfs/dbraw/zinc/04/44/38/570044438.db2.gz PELVCMHDFSMXKJ-KIVTUJJHSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000230072358 570044439 /nfs/dbraw/zinc/04/44/39/570044439.db2.gz PELVCMHDFSMXKJ-KIVTUJJHSA-N 1 2 458.474 3.374 50 5 JGBALO C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012765778 195113637 /nfs/dbraw/zinc/11/36/37/195113637.db2.gz UJEHVNGDHCFJRM-MRXNPFEDSA-N 1 2 493.486 3.221 50 5 JGBALO COc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1OC ZINC000057470955 195342370 /nfs/dbraw/zinc/34/23/70/195342370.db2.gz TWCDILXXSPEVEG-INIZCTEOSA-N 1 2 465.510 3.309 50 5 JGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000058213072 195373704 /nfs/dbraw/zinc/37/37/04/195373704.db2.gz JCBZKPGQKFZKBX-UHFFFAOYSA-N 1 2 474.583 3.187 50 5 JGBALO CC[C@@H](C)c1nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317136 130060435 /nfs/dbraw/zinc/06/04/35/130060435.db2.gz YGNXJYCMWLQQSM-XLIONFOSSA-N 1 2 467.570 3.483 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(Cl)cc1Cl ZINC000016115574 526083370 /nfs/dbraw/zinc/08/33/70/526083370.db2.gz NLMRUZLKHRDHNJ-UHFFFAOYSA-N 1 2 487.365 3.398 50 5 JGBALO O=C(C[NH+]1CCC(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1)Nc1ccccc1 ZINC000014900510 526728452 /nfs/dbraw/zinc/72/84/52/526728452.db2.gz PGFMNDFKFWNVFE-UHFFFAOYSA-N 1 2 468.557 3.374 50 5 JGBALO O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1CCC[NH+]1CCOCC1 ZINC000021672498 527466134 /nfs/dbraw/zinc/46/61/34/527466134.db2.gz LTDAYJQORDILOZ-UHFFFAOYSA-N 1 2 498.561 3.186 50 5 JGBALO C[NH+](C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000012520969 555991884 /nfs/dbraw/zinc/99/18/84/555991884.db2.gz YNWOXCZBCICNDB-IBGZPJMESA-N 1 2 458.496 3.021 50 5 JGBALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1 ZINC000025719785 556231462 /nfs/dbraw/zinc/23/14/62/556231462.db2.gz YXKJRDCYOVJLGE-KRWDZBQOSA-N 1 2 466.567 3.487 50 5 JGBALO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000019758267 556366342 /nfs/dbraw/zinc/36/63/42/556366342.db2.gz IABVCGUCNSXRID-FMIVXFBMSA-N 1 2 484.512 3.202 50 5 JGBALO O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104919956 569847182 /nfs/dbraw/zinc/84/71/82/569847182.db2.gz MGKNJBZMYROIDV-FYYLOGMGSA-N 1 2 461.497 3.313 50 5 JGBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000229924323 570042409 /nfs/dbraw/zinc/04/24/09/570042409.db2.gz OHWMQSUALPPHJK-YDLHNXBPSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000229924323 570042410 /nfs/dbraw/zinc/04/24/10/570042410.db2.gz OHWMQSUALPPHJK-YDLHNXBPSA-N 1 2 480.908 3.296 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329478 570066368 /nfs/dbraw/zinc/06/63/68/570066368.db2.gz ZKVONUSPGCQWCG-FRYIKTPZSA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329478 570066369 /nfs/dbraw/zinc/06/63/69/570066369.db2.gz ZKVONUSPGCQWCG-FRYIKTPZSA-N 1 2 469.881 3.092 50 5 JGBALO Cc1ccc(S(=O)(=O)CCC(=O)N(CC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009707943 194903539 /nfs/dbraw/zinc/90/35/39/194903539.db2.gz NQIIUIRLLHMPMB-UHFFFAOYSA-N 1 2 476.580 3.272 50 5 JGBALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCC[NH+]1CCOCC1 ZINC000020900099 195241336 /nfs/dbraw/zinc/24/13/36/195241336.db2.gz MJBMPOMPBUWBMX-NRFANRHFSA-N 1 2 467.453 3.108 50 5 JGBALO Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(C2CC[NH+](Cc3ccc(O)c([N+](=O)[O-])c3)CC2)n1 ZINC000096281698 130028550 /nfs/dbraw/zinc/02/85/50/130028550.db2.gz CPDTVVDMXMDVTQ-IBGZPJMESA-N 1 2 454.527 3.292 50 5 JGBALO Cc1ccc(F)c([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000096292533 130045552 /nfs/dbraw/zinc/04/55/52/130045552.db2.gz QNPSIQXRVMXZBN-GOSISDBHSA-N 1 2 454.502 3.494 50 5 JGBALO CC[C@@H](C)c1nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317133 130060412 /nfs/dbraw/zinc/06/04/12/130060412.db2.gz YGNXJYCMWLQQSM-YLJYHZDGSA-N 1 2 467.570 3.483 50 5 JGBALO CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1 ZINC000016286205 520573450 /nfs/dbraw/zinc/57/34/50/520573450.db2.gz IJGHZYRWXXWNIU-UHFFFAOYSA-N 1 2 472.473 3.200 50 5 JGBALO CCOC(=O)c1cn(-c2ccc(Cl)cc2)c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2c1=O ZINC000008926451 554823026 /nfs/dbraw/zinc/82/30/26/554823026.db2.gz ZQKDUVIQUJPMEL-UHFFFAOYSA-N 1 2 470.913 3.481 50 5 JGBALO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@H](C)O1 ZINC000009319696 555094217 /nfs/dbraw/zinc/09/42/17/555094217.db2.gz GUNHTDYJIXNGCI-CALCHBBNSA-N 1 2 490.582 3.013 50 5 JGBALO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@H](C)O1 ZINC000009319696 555094221 /nfs/dbraw/zinc/09/42/21/555094221.db2.gz GUNHTDYJIXNGCI-CALCHBBNSA-N 1 2 490.582 3.013 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574131 555512791 /nfs/dbraw/zinc/51/27/91/555512791.db2.gz VZHSUCJVKPYKDT-MRXNPFEDSA-N 1 2 496.520 3.086 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574131 555512793 /nfs/dbraw/zinc/51/27/93/555512793.db2.gz VZHSUCJVKPYKDT-MRXNPFEDSA-N 1 2 496.520 3.086 50 5 JGBALO Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCC[NH+]3CCOCC3)cc2)c(C)c1[N+](=O)[O-] ZINC000020028616 555604223 /nfs/dbraw/zinc/60/42/23/555604223.db2.gz HAUBFCFMKMBESL-UHFFFAOYSA-N 1 2 457.560 3.100 50 5 JGBALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000020352238 555780389 /nfs/dbraw/zinc/78/03/89/555780389.db2.gz SQNXREXJHGJRQX-JOCHJYFZSA-N 1 2 463.490 3.277 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCOCC1 ZINC000023107770 556008977 /nfs/dbraw/zinc/00/89/77/556008977.db2.gz NYTGLTCJNQXYIK-QHCPKHFHSA-N 1 2 462.506 3.185 50 5 JGBALO O=C(NCC[NH+]1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000012537853 556011203 /nfs/dbraw/zinc/01/12/03/556011203.db2.gz BTJYRRLIMGJGMA-UHFFFAOYSA-N 1 2 452.555 3.116 50 5 JGBALO O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000032635861 556457186 /nfs/dbraw/zinc/45/71/86/556457186.db2.gz OYYVBVGFRLNTER-UHFFFAOYSA-N 1 2 462.462 3.287 50 5 JGBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCCCC4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756461 569656480 /nfs/dbraw/zinc/65/64/80/569656480.db2.gz HLDVAIGTDAMVOX-UHFFFAOYSA-N 1 2 450.543 3.482 50 5 JGBALO O=C(Nc1ccc2c(c1)OCO2)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036311953 569759957 /nfs/dbraw/zinc/75/99/57/569759957.db2.gz PSEDYYCUXPAQIF-HSZRJFAPSA-N 1 2 480.521 3.279 50 5 JGBALO CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000040160331 569822589 /nfs/dbraw/zinc/82/25/89/569822589.db2.gz APZFTRAPIZNPRZ-MRXNPFEDSA-N 1 2 451.936 3.086 50 5 JGBALO CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000040160331 569822590 /nfs/dbraw/zinc/82/25/90/569822590.db2.gz APZFTRAPIZNPRZ-MRXNPFEDSA-N 1 2 451.936 3.086 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1 ZINC000021903127 195328884 /nfs/dbraw/zinc/32/88/84/195328884.db2.gz DIPPCWYGOOXABG-LJQANCHMSA-N 1 2 488.522 3.030 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1 ZINC000021903130 195328969 /nfs/dbraw/zinc/32/89/69/195328969.db2.gz DIPPCWYGOOXABG-IBGZPJMESA-N 1 2 488.522 3.030 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286195 521116180 /nfs/dbraw/zinc/11/61/80/521116180.db2.gz UXUHPKSYORVBCL-OAHLLOKOSA-N 1 2 472.473 3.200 50 5 JGBALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 ZINC000016286195 521116189 /nfs/dbraw/zinc/11/61/89/521116189.db2.gz UXUHPKSYORVBCL-OAHLLOKOSA-N 1 2 472.473 3.200 50 5 JGBALO COc1cccc([C@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1 ZINC000048232112 524188211 /nfs/dbraw/zinc/18/82/11/524188211.db2.gz HFIDGUTXYWGZKK-FCHUYYIVSA-N 1 2 455.511 3.045 50 5 JGBALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000015441621 527127374 /nfs/dbraw/zinc/12/73/74/527127374.db2.gz ZLYQZRUDZYBEDG-UHFFFAOYSA-N 1 2 489.557 3.359 50 5 JGBALO CCNc1nc(Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])nc2ccccc21 ZINC000014245192 555747472 /nfs/dbraw/zinc/74/74/72/555747472.db2.gz BXJUXUMVCOOZOB-UHFFFAOYSA-N 1 2 488.595 3.057 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nc(-c4ccccc4)c[nH]3)c([N+](=O)[O-])c2)CC1 ZINC000022957043 555993521 /nfs/dbraw/zinc/99/35/21/555993521.db2.gz BLUPVPSEWUVBCE-UHFFFAOYSA-N 1 2 459.553 3.072 50 5 JGBALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+]1CCOCC1)C3=O ZINC000016806115 556161993 /nfs/dbraw/zinc/16/19/93/556161993.db2.gz NCXVEXDTHMEIGS-JOCHJYFZSA-N 1 2 463.490 3.277 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000034859769 569667818 /nfs/dbraw/zinc/66/78/18/569667818.db2.gz SISWGPNGEKKGDI-IBGZPJMESA-N 1 2 487.607 3.482 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCc3ccc(Br)s3)c([N+](=O)[O-])c2)CC1 ZINC000035279271 569679449 /nfs/dbraw/zinc/67/94/49/569679449.db2.gz HMORJPQZYZIWNA-UHFFFAOYSA-N 1 2 489.417 3.010 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N[C@H]3CCSc4c(F)cccc43)c([N+](=O)[O-])c2)CC1 ZINC000035349092 569681527 /nfs/dbraw/zinc/68/15/27/569681527.db2.gz JRIIOICOEXLPBQ-KRWDZBQOSA-N 1 2 466.560 3.319 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286335 569683930 /nfs/dbraw/zinc/68/39/30/569683930.db2.gz FPUXIZUJRPKXEL-XMMPIXPASA-N 1 2 493.564 3.205 50 5 JGBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+]([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250490 569758280 /nfs/dbraw/zinc/75/82/80/569758280.db2.gz GLVAZZXKXBMREZ-VWLOTQADSA-N 1 2 476.577 3.496 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCCNc3cccc4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000036442662 569775996 /nfs/dbraw/zinc/77/59/96/569775996.db2.gz GOCXWCRJGOFEIK-UHFFFAOYSA-N 1 2 469.567 3.208 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248106622 570074184 /nfs/dbraw/zinc/07/41/84/570074184.db2.gz LUKHITMRTGBWBF-ZBAMRAGRSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O ZINC000248106622 570074185 /nfs/dbraw/zinc/07/41/85/570074185.db2.gz LUKHITMRTGBWBF-ZBAMRAGRSA-N 1 2 480.908 3.296 50 5 JGBALO O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003017515 194207610 /nfs/dbraw/zinc/20/76/10/194207610.db2.gz IUHOJLBSFIIWJT-UHFFFAOYSA-N 1 2 486.937 3.438 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)CC1 ZINC000012730906 195098722 /nfs/dbraw/zinc/09/87/22/195098722.db2.gz XDSZGFJFRFVNPZ-UHFFFAOYSA-N 1 2 459.355 3.450 50 5 JGBALO Cc1cc(=O)c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021601027 526130771 /nfs/dbraw/zinc/13/07/71/526130771.db2.gz KVYKKOYEXDVNSE-HXUWFJFHSA-N 1 2 478.896 3.355 50 5 JGBALO CCN(C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21)[C@H]1CCS(=O)(=O)C1 ZINC000008760708 554661443 /nfs/dbraw/zinc/66/14/43/554661443.db2.gz JQFTXJBXUWYCBY-HNNXBMFYSA-N 1 2 454.577 3.163 50 5 JGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015881683 556053886 /nfs/dbraw/zinc/05/38/86/556053886.db2.gz GSGFCOYACDNHQT-NRFANRHFSA-N 1 2 456.524 3.030 50 5 JGBALO O=C1CN(CCCn2cc[nH+]c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000016042276 556121807 /nfs/dbraw/zinc/12/18/07/556121807.db2.gz TZWXERXTGQRKCD-RCZVLFRGSA-N 1 2 484.516 3.048 50 5 JGBALO O=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 ZINC000055219910 563206029 /nfs/dbraw/zinc/20/60/29/563206029.db2.gz IDCJTPUVCWODTB-UHFFFAOYSA-N 1 2 463.519 3.137 50 5 aggregator JGBALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCc3cccc([N+](=O)[O-])c3)co2)CC1 ZINC000056949890 569593114 /nfs/dbraw/zinc/59/31/14/569593114.db2.gz PGZXVUPWLFEMSL-UHFFFAOYSA-N 1 2 451.479 3.458 50 5 JGBALO Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3CCCn3cc[nH+]c3)c(=O)n2c1 ZINC000100848271 569772301 /nfs/dbraw/zinc/77/23/01/569772301.db2.gz JRJHMDNBTYHLDX-LJQANCHMSA-N 1 2 481.560 3.215 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036550270 569776357 /nfs/dbraw/zinc/77/63/57/569776357.db2.gz ONSLGYPPXYOJSG-UWUFEASWSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036550270 569776358 /nfs/dbraw/zinc/77/63/58/569776358.db2.gz ONSLGYPPXYOJSG-UWUFEASWSA-N 1 2 458.474 3.374 50 5 JGBALO O=C(NCCc1ccccc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681718 569870864 /nfs/dbraw/zinc/87/08/64/569870864.db2.gz XMSGBVUVTLDJNT-VWNXMTODSA-N 1 2 457.534 3.216 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000229813381 570041275 /nfs/dbraw/zinc/04/12/75/570041275.db2.gz ONSLGYPPXYOJSG-KIVTUJJHSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000229813381 570041276 /nfs/dbraw/zinc/04/12/76/570041276.db2.gz ONSLGYPPXYOJSG-KIVTUJJHSA-N 1 2 458.474 3.374 50 5 JGBALO NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959622 194181105 /nfs/dbraw/zinc/18/11/05/194181105.db2.gz PBAHAMIPYJGFLA-UHFFFAOYSA-N 1 2 491.598 3.134 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000012740417 195100730 /nfs/dbraw/zinc/10/07/30/195100730.db2.gz SHYDVTMGEKSDNS-UHFFFAOYSA-N 1 2 458.462 3.162 50 5 JGBALO Cc1ccc(F)c([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)c1 ZINC000096292534 130045607 /nfs/dbraw/zinc/04/56/07/130045607.db2.gz QNPSIQXRVMXZBN-SFHVURJKSA-N 1 2 454.502 3.494 50 5 JGBALO CN(Cc1ccco1)C(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250870 523432959 /nfs/dbraw/zinc/43/29/59/523432959.db2.gz PQJALZSBIPWADN-QFIPXVFZSA-N 1 2 454.527 3.163 50 5 JGBALO O=C(NCCc1ccccc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036252865 526425830 /nfs/dbraw/zinc/42/58/30/526425830.db2.gz SPOHWALTKMQTOP-DEOSSOPVSA-N 1 2 464.566 3.270 50 5 JGBALO O=C(NCc1cccc(F)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036254770 526719047 /nfs/dbraw/zinc/71/90/47/526719047.db2.gz OWFXQABVESJLIZ-HSZRJFAPSA-N 1 2 468.529 3.367 50 5 JGBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1F ZINC000018236846 527452760 /nfs/dbraw/zinc/45/27/60/527452760.db2.gz SQXKJPKEDJIUJC-SFHVURJKSA-N 1 2 467.486 3.267 50 5 JGBALO CCS(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009707946 555432213 /nfs/dbraw/zinc/43/22/13/555432213.db2.gz VGVFCRABMPJRMY-UHFFFAOYSA-N 1 2 462.553 3.207 50 5 JGBALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCC[NH+]1CCOCC1)C3=O ZINC000020352236 555780277 /nfs/dbraw/zinc/78/02/77/555780277.db2.gz SQNXREXJHGJRQX-QFIPXVFZSA-N 1 2 463.490 3.277 50 5 JGBALO Cc1cc(N2CCN(c3ccc(S(=O)(=O)NC(C)(C)C)cc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000015117772 555878669 /nfs/dbraw/zinc/87/86/69/555878669.db2.gz WBXPQJJAHWKPLR-UHFFFAOYSA-N 1 2 476.603 3.220 50 5 JGBALO CC1([N+](=O)[O-])COC2(OC1)c1ccccc1N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O ZINC000015226434 555887000 /nfs/dbraw/zinc/88/70/00/555887000.db2.gz QAKAAIGLQHQTGZ-UHFFFAOYSA-N 1 2 451.523 3.180 50 5 JGBALO Cc1nc(N2CCOCC2)cc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)[nH+]1 ZINC000015671356 555928211 /nfs/dbraw/zinc/92/82/11/555928211.db2.gz WDWMFLXVVJSPBJ-UHFFFAOYSA-N 1 2 470.511 3.074 50 5 JGBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000015671356 555928218 /nfs/dbraw/zinc/92/82/18/555928218.db2.gz WDWMFLXVVJSPBJ-UHFFFAOYSA-N 1 2 470.511 3.074 50 5 JGBALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCC[NH+]1CCOCC1 ZINC000015838134 556021546 /nfs/dbraw/zinc/02/15/46/556021546.db2.gz RRVRLWZBMXDZHC-NRFANRHFSA-N 1 2 467.453 3.108 50 5 JGBALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000023240791 556033280 /nfs/dbraw/zinc/03/32/80/556033280.db2.gz VUHRLIVMAWDQLS-UHFFFAOYSA-N 1 2 453.543 3.401 50 5 JGBALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000023240791 556033282 /nfs/dbraw/zinc/03/32/82/556033282.db2.gz VUHRLIVMAWDQLS-UHFFFAOYSA-N 1 2 453.543 3.401 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000012562773 556057375 /nfs/dbraw/zinc/05/73/75/556057375.db2.gz RGZRZTGGVANPNC-UHFFFAOYSA-N 1 2 474.461 3.042 50 5 JGBALO CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000023606954 556080044 /nfs/dbraw/zinc/08/00/44/556080044.db2.gz APZFTRAPIZNPRZ-INIZCTEOSA-N 1 2 451.936 3.086 50 5 JGBALO CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000023606954 556080045 /nfs/dbraw/zinc/08/00/45/556080045.db2.gz APZFTRAPIZNPRZ-INIZCTEOSA-N 1 2 451.936 3.086 50 5 JGBALO O=C(NCCc1cn2c([nH+]1)CCCC2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032803565 556497697 /nfs/dbraw/zinc/49/76/97/556497697.db2.gz JTMUTWBEBLBKQX-UHFFFAOYSA-N 1 2 466.464 3.221 50 5 JGBALO CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 ZINC000035355243 569682006 /nfs/dbraw/zinc/68/20/06/569682006.db2.gz XYQAASMBCYOOQH-HSZRJFAPSA-N 1 2 490.582 3.111 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3cc4cc(F)ccc4s3)c([N+](=O)[O-])c2)CC1 ZINC000040135309 569817229 /nfs/dbraw/zinc/81/72/29/569817229.db2.gz DAYNNRIJQAEXBB-UHFFFAOYSA-N 1 2 464.544 3.497 50 5 JGBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138079956 569865634 /nfs/dbraw/zinc/86/56/34/569865634.db2.gz OHWMQSUALPPHJK-IPRDPGLQSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000138079956 569865635 /nfs/dbraw/zinc/86/56/35/569865635.db2.gz OHWMQSUALPPHJK-IPRDPGLQSA-N 1 2 480.908 3.296 50 5 JGBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000012629663 195061677 /nfs/dbraw/zinc/06/16/77/195061677.db2.gz PJIVOWVHMPNNJB-HXUWFJFHSA-N 1 2 455.902 3.338 50 5 JGBALO CCCS(=O)(=O)N1CCN(c2nc(C(C)C)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096316932 130059533 /nfs/dbraw/zinc/05/95/33/130059533.db2.gz SXTNQAWJUWEDSB-UHFFFAOYSA-N 1 2 461.588 3.269 50 5 JGBALO CCCS(=O)(=O)N1CCN(c2nc(C3CC3)[nH+]c(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096316922 130059538 /nfs/dbraw/zinc/05/95/38/130059538.db2.gz ZCAOSNLZGMIKOI-UHFFFAOYSA-N 1 2 459.572 3.023 50 5 JGBALO CCN(C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21)[C@@H]1CCS(=O)(=O)C1 ZINC000005981475 519920473 /nfs/dbraw/zinc/92/04/73/519920473.db2.gz JQFTXJBXUWYCBY-OAHLLOKOSA-N 1 2 454.577 3.163 50 5 JGBALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ccc(N3C(=O)C[C@@H](C)C3=O)cc2[N+](=O)[O-])CC1 ZINC000020740645 524207343 /nfs/dbraw/zinc/20/73/43/524207343.db2.gz BSVSXHFNEUCFJC-OAHLLOKOSA-N 1 2 472.929 3.478 50 5 JGBALO COc1ccccc1CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036255674 524417914 /nfs/dbraw/zinc/41/79/14/524417914.db2.gz YXDIVIBSDNEIFL-RUZDIDTESA-N 1 2 494.592 3.279 50 5 JGBALO O=[N+]([O-])c1ccc(OCc2cccc(C3N=NC(=S)N3CCC[NH+]3CCOCC3)c2)cc1 ZINC000013959871 555662978 /nfs/dbraw/zinc/66/29/78/555662978.db2.gz TVDOWROCQOQYMS-UHFFFAOYSA-N 1 2 455.540 3.443 50 5 JGBALO Cc1cc(N2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000015117728 555878663 /nfs/dbraw/zinc/87/86/63/555878663.db2.gz LBAAMOORTYUQNB-UHFFFAOYSA-N 1 2 488.614 3.318 50 5 JGBALO Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000023107720 556008891 /nfs/dbraw/zinc/00/88/91/556008891.db2.gz OYKNIKUBHDTCSB-HSZRJFAPSA-N 1 2 462.506 3.185 50 5 JGBALO Cc1ccc(O)c(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(CCC[NH+]2CCOCC2)C3=O)c1 ZINC000027795494 556308175 /nfs/dbraw/zinc/30/81/75/556308175.db2.gz UNSRJQGUBWINIA-XMMPIXPASA-N 1 2 477.521 3.266 50 5 JGBALO COc1cc(OC)cc([C@H](NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c2[nH+]ccn2C)c1 ZINC000029130354 556347223 /nfs/dbraw/zinc/34/72/23/556347223.db2.gz IZUHVIWJGPSYLP-NRFANRHFSA-N 1 2 451.483 3.439 50 5 JGBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 ZINC000019831060 556398098 /nfs/dbraw/zinc/39/80/98/556398098.db2.gz VEYIQUYORJTKTM-SFHVURJKSA-N 1 2 480.855 3.217 50 5 JGBALO CCOc1ccc2nc(N3CC[NH+](CCNC(=O)c4cccc([N+](=O)[O-])c4)CC3)sc2c1 ZINC000056949759 569593104 /nfs/dbraw/zinc/59/31/04/569593104.db2.gz ZIAOAHUVBIQAHJ-UHFFFAOYSA-N 1 2 455.540 3.155 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286342 569683868 /nfs/dbraw/zinc/68/38/68/569683868.db2.gz SFFJBPMAIACTJV-DEOSSOPVSA-N 1 2 493.564 3.205 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286344 569683916 /nfs/dbraw/zinc/68/39/16/569683916.db2.gz XWCRLVOGLPQJIW-XMMPIXPASA-N 1 2 493.564 3.205 50 5 JGBALO CC(C)(C)NS(=O)(=O)c1ccc(Nc2ccn(Cc3cn4ccccc4[nH+]3)n2)c([N+](=O)[O-])c1 ZINC000069512716 569693170 /nfs/dbraw/zinc/69/31/70/569693170.db2.gz KNBBJFRWNQRBNM-UHFFFAOYSA-N 1 2 469.527 3.308 50 5 JGBALO O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+]([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250488 569758259 /nfs/dbraw/zinc/75/82/59/569758259.db2.gz GLVAZZXKXBMREZ-RUZDIDTESA-N 1 2 476.577 3.496 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036331927 569763489 /nfs/dbraw/zinc/76/34/89/569763489.db2.gz ONSLGYPPXYOJSG-OPJGWUQDSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036331927 569763490 /nfs/dbraw/zinc/76/34/90/569763490.db2.gz ONSLGYPPXYOJSG-OPJGWUQDSA-N 1 2 458.474 3.374 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149222 569818833 /nfs/dbraw/zinc/81/88/33/569818833.db2.gz AOOUJGFXFMYBBC-RBUKOAKNSA-N 1 2 486.573 3.130 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[N@@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149222 569818834 /nfs/dbraw/zinc/81/88/34/569818834.db2.gz AOOUJGFXFMYBBC-RBUKOAKNSA-N 1 2 486.573 3.130 50 5 JGBALO CCN(Cc1cccc(F)c1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057696934 195357807 /nfs/dbraw/zinc/35/78/07/195357807.db2.gz JNLZZVMUYVMCIK-UHFFFAOYSA-N 1 2 451.502 3.453 50 5 JGBALO CC[C@H](C)c1nc(N2CCN(S(=O)(=O)CC)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317124 130060510 /nfs/dbraw/zinc/06/05/10/130060510.db2.gz AFNIJZOUVQKVNS-INIZCTEOSA-N 1 2 461.588 3.269 50 5 JGBALO CC[C@H](C)c1nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317137 130060513 /nfs/dbraw/zinc/06/05/13/130060513.db2.gz YGNXJYCMWLQQSM-PXNSSMCTSA-N 1 2 467.570 3.483 50 5 JGBALO COc1ccc(-n2c(C[NH+]3CCC(C(N)=O)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1 ZINC000013574100 523318150 /nfs/dbraw/zinc/31/81/50/523318150.db2.gz MEAGECLFEKOHJK-UHFFFAOYSA-N 1 2 467.482 3.058 50 5 JGBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+]([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250601 526715401 /nfs/dbraw/zinc/71/54/01/526715401.db2.gz AFUXRMRQNXRXMG-RUZDIDTESA-N 1 2 476.577 3.496 50 5 JGBALO O=C(NCCCn1cc[nH+]c1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 ZINC000009065283 554885290 /nfs/dbraw/zinc/88/52/90/554885290.db2.gz BIPBMLQYVNHLLM-UHFFFAOYSA-N 1 2 459.388 3.340 50 5 JGBALO CCS(=O)(=O)c1cccc(C(=O)N(CC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)c1 ZINC000009707945 555432191 /nfs/dbraw/zinc/43/21/91/555432191.db2.gz JNQXRTOYJPCEDQ-UHFFFAOYSA-N 1 2 462.553 3.207 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574135 555512781 /nfs/dbraw/zinc/51/27/81/555512781.db2.gz VZHSUCJVKPYKDT-INIZCTEOSA-N 1 2 496.520 3.086 50 5 JGBALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)C1 ZINC000013574135 555512784 /nfs/dbraw/zinc/51/27/84/555512784.db2.gz VZHSUCJVKPYKDT-INIZCTEOSA-N 1 2 496.520 3.086 50 5 JGBALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCC[NH+]1CCOCC1 ZINC000015838136 556021622 /nfs/dbraw/zinc/02/16/22/556021622.db2.gz RRVRLWZBMXDZHC-OAQYLSRUSA-N 1 2 467.453 3.108 50 5 JGBALO COc1ccccc1[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000012550900 556032486 /nfs/dbraw/zinc/03/24/86/556032486.db2.gz NNLNZKJENXHQFF-NRFANRHFSA-N 1 2 471.539 3.323 50 5 JGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000015881682 556053879 /nfs/dbraw/zinc/05/38/79/556053879.db2.gz GSGFCOYACDNHQT-OAQYLSRUSA-N 1 2 456.524 3.030 50 5 JGBALO C[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000024984399 556169258 /nfs/dbraw/zinc/16/92/58/556169258.db2.gz YYRBSDDPVWJXHT-QGZVFWFLSA-N 1 2 451.502 3.451 50 5 JGBALO CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036329699 563125920 /nfs/dbraw/zinc/12/59/20/563125920.db2.gz DALXANAQFPUVST-UHFFFAOYSA-N 1 2 472.489 3.186 50 5 JGBALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccc(Cl)cc3nc12 ZINC000059524114 569606639 /nfs/dbraw/zinc/60/66/39/569606639.db2.gz GUPDAJDRLICCAS-UHFFFAOYSA-N 1 2 479.943 3.192 50 5 JGBALO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000062613641 569613148 /nfs/dbraw/zinc/61/31/48/569613148.db2.gz ZZXPRLFBYAMLCT-UHFFFAOYSA-N 1 2 481.578 3.464 50 5 JGBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000035283962 569679442 /nfs/dbraw/zinc/67/94/42/569679442.db2.gz KQLYBSUVHVIBEZ-CQSZACIVSA-N 1 2 483.388 3.467 50 5 JGBALO CCOC(=O)C1=C(C[NH+]2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286347 569683860 /nfs/dbraw/zinc/68/38/60/569683860.db2.gz XWCRLVOGLPQJIW-DEOSSOPVSA-N 1 2 493.564 3.205 50 5 JGBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1 ZINC000089453903 569718459 /nfs/dbraw/zinc/71/84/59/569718459.db2.gz AZMJXAXDMAHACP-UHFFFAOYSA-N 1 2 464.543 3.461 50 5 JGBALO Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3CCCn3cc[nH+]c3)c(=O)n2c1 ZINC000100848270 569772326 /nfs/dbraw/zinc/77/23/26/569772326.db2.gz JRJHMDNBTYHLDX-IBGZPJMESA-N 1 2 481.560 3.215 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036543784 569776344 /nfs/dbraw/zinc/77/63/44/569776344.db2.gz PELVCMHDFSMXKJ-UWUFEASWSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036543784 569776345 /nfs/dbraw/zinc/77/63/45/569776345.db2.gz PELVCMHDFSMXKJ-UWUFEASWSA-N 1 2 458.474 3.374 50 5 JGBALO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12)N1CCc2ccccc2C1 ZINC000169681797 569870869 /nfs/dbraw/zinc/87/08/69/569870869.db2.gz ZEAUFDZRYOKMBA-NOZRDPDXSA-N 1 2 469.545 3.442 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217580390 569880384 /nfs/dbraw/zinc/88/03/84/569880384.db2.gz ZKVONUSPGCQWCG-GTAWCEEGSA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000217580390 569880385 /nfs/dbraw/zinc/88/03/85/569880385.db2.gz ZKVONUSPGCQWCG-GTAWCEEGSA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329479 570066256 /nfs/dbraw/zinc/06/62/56/570066256.db2.gz ZKVONUSPGCQWCG-LEAZDLGRSA-N 1 2 469.881 3.092 50 5 JGBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245329479 570066258 /nfs/dbraw/zinc/06/62/58/570066258.db2.gz ZKVONUSPGCQWCG-LEAZDLGRSA-N 1 2 469.881 3.092 50 5 JGBALO Cc1ccc(CS(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2[N+](=O)[O-])cc1 ZINC000003017471 194207602 /nfs/dbraw/zinc/20/76/02/194207602.db2.gz VRNDKDVKYRWMMH-UHFFFAOYSA-N 1 2 480.546 3.235 50 5 JGBALO O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020646287 195194954 /nfs/dbraw/zinc/19/49/54/195194954.db2.gz DTAZJMGMYSJSSR-UHFFFAOYSA-N 1 2 476.920 3.188 50 5 JGBALO O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCC[NH+]1CCOCC1 ZINC000020900101 195241404 /nfs/dbraw/zinc/24/14/04/195241404.db2.gz MJBMPOMPBUWBMX-OAQYLSRUSA-N 1 2 467.453 3.108 50 5 JGBALO C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000016214358 524107035 /nfs/dbraw/zinc/10/70/35/524107035.db2.gz HESKPKKMLFXUFE-IBGZPJMESA-N 1 2 496.564 3.459 50 5 JGBALO COc1cccc([C@@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1 ZINC000048232107 524133749 /nfs/dbraw/zinc/13/37/49/524133749.db2.gz HFIDGUTXYWGZKK-FGZHOGPDSA-N 1 2 455.511 3.045 50 5 JGBALO COc1cccc([C@H]2[C@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2CC(C)(C)[NH+]2CCOCC2)c1 ZINC000048232104 524188905 /nfs/dbraw/zinc/18/89/05/524188905.db2.gz HFIDGUTXYWGZKK-VXKWHMMOSA-N 1 2 455.511 3.045 50 5 JGBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+]([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250603 526714604 /nfs/dbraw/zinc/71/46/04/526714604.db2.gz AFUXRMRQNXRXMG-VWLOTQADSA-N 1 2 476.577 3.496 50 5 JGBALO O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000013497387 555413465 /nfs/dbraw/zinc/41/34/65/555413465.db2.gz XQAUWRYIIWTSJG-UHFFFAOYSA-N 1 2 467.309 3.216 50 5 JGBALO COc1ccc(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000014329220 555794700 /nfs/dbraw/zinc/79/47/00/555794700.db2.gz YEOMQWIMHDMNIZ-OAHLLOKOSA-N 1 2 469.494 3.297 50 5 JGBALO Cc1nn(Cc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)cc2)c(C)c1[N+](=O)[O-] ZINC000024179375 556125454 /nfs/dbraw/zinc/12/54/54/556125454.db2.gz FTISOHYHEJJUQK-UHFFFAOYSA-N 1 2 491.548 3.186 50 5 JGBALO C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)cc2[N+](=O)[O-])C1 ZINC000016214355 556129653 /nfs/dbraw/zinc/12/96/53/556129653.db2.gz HESKPKKMLFXUFE-LJQANCHMSA-N 1 2 496.564 3.459 50 5 JGBALO C[NH+](C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccsc1 ZINC000025331534 556209485 /nfs/dbraw/zinc/20/94/85/556209485.db2.gz DSQCZYALLNTYMD-HXUWFJFHSA-N 1 2 474.564 3.490 50 5 JGBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccccc1F ZINC000018236847 556314390 /nfs/dbraw/zinc/31/43/90/556314390.db2.gz SQXKJPKEDJIUJC-GOSISDBHSA-N 1 2 467.486 3.267 50 5 JGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCSc4c(F)cccc43)c([N+](=O)[O-])c2)CC1 ZINC000035349091 569681517 /nfs/dbraw/zinc/68/15/17/569681517.db2.gz JRIIOICOEXLPBQ-QGZVFWFLSA-N 1 2 466.560 3.319 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000036331949 569763450 /nfs/dbraw/zinc/76/34/50/569763450.db2.gz PELVCMHDFSMXKJ-OPJGWUQDSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000036331949 569763451 /nfs/dbraw/zinc/76/34/51/569763451.db2.gz PELVCMHDFSMXKJ-OPJGWUQDSA-N 1 2 458.474 3.374 50 5 JGBALO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12)N1CCc2ccccc2C1 ZINC000169681798 569870831 /nfs/dbraw/zinc/87/08/31/569870831.db2.gz ZEAUFDZRYOKMBA-ZCYQVOJMSA-N 1 2 469.545 3.442 50 5 JGBALO O=C(NCCc1ccccc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681719 569870879 /nfs/dbraw/zinc/87/08/79/569870879.db2.gz XMSGBVUVTLDJNT-UPVQGACJSA-N 1 2 457.534 3.216 50 5 JGBALO CC[C@@H](C)c1nc(N2CCN(S(=O)(=O)CC)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317123 130060521 /nfs/dbraw/zinc/06/05/21/130060521.db2.gz AFNIJZOUVQKVNS-MRXNPFEDSA-N 1 2 461.588 3.269 50 5 JGBALO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH+]2CCCCC2)cc1 ZINC000016285893 521512167 /nfs/dbraw/zinc/51/21/67/521512167.db2.gz BPVQOHDXXHLKHY-UHFFFAOYSA-N 1 2 454.483 3.448 50 5 JGBALO CN(Cc1ccco1)C(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036250869 523429897 /nfs/dbraw/zinc/42/98/97/523429897.db2.gz PQJALZSBIPWADN-JOCHJYFZSA-N 1 2 454.527 3.163 50 5 JGBALO Cc1cc(=O)c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)nn1-c1ccccc1[N+](=O)[O-] ZINC000021601025 526131237 /nfs/dbraw/zinc/13/12/37/526131237.db2.gz KVYKKOYEXDVNSE-FQEVSTJZSA-N 1 2 478.896 3.355 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000013593450 555528695 /nfs/dbraw/zinc/52/86/95/555528695.db2.gz ONSLGYPPXYOJSG-RZTXVSJASA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000013593450 555528698 /nfs/dbraw/zinc/52/86/98/555528698.db2.gz ONSLGYPPXYOJSG-RZTXVSJASA-N 1 2 458.474 3.374 50 5 JGBALO C[NH+](C)CCN(C(=O)CCCS(=O)(=O)c1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000010218839 555651665 /nfs/dbraw/zinc/65/16/65/555651665.db2.gz VDWLUBMBVUBZAG-UHFFFAOYSA-N 1 2 494.570 3.492 50 5 JGBALO Cc1ccc(-c2noc(CCC[NH+]3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1F ZINC000014251854 555753997 /nfs/dbraw/zinc/75/39/97/555753997.db2.gz LSRQJKTTYKRWMZ-UHFFFAOYSA-N 1 2 489.529 3.031 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016001305 556106466 /nfs/dbraw/zinc/10/64/66/556106466.db2.gz LUKHITMRTGBWBF-DOGKRZLPSA-N 1 2 480.908 3.296 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000016001305 556106468 /nfs/dbraw/zinc/10/64/68/556106468.db2.gz LUKHITMRTGBWBF-DOGKRZLPSA-N 1 2 480.908 3.296 50 5 JGBALO C[C@@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000024984403 556169404 /nfs/dbraw/zinc/16/94/04/556169404.db2.gz YYRBSDDPVWJXHT-KRWDZBQOSA-N 1 2 451.502 3.451 50 5 JGBALO O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000017358073 556259708 /nfs/dbraw/zinc/25/97/08/556259708.db2.gz XLENXAGFUNGFHR-UHFFFAOYSA-N 1 2 480.546 3.354 50 5 JGBALO CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CC[NH+](Cc3cc(C)no3)CC2)c([N+](=O)[O-])c1 ZINC000028743310 556340711 /nfs/dbraw/zinc/34/07/11/556340711.db2.gz GBFQABGMRCSRPS-UHFFFAOYSA-N 1 2 485.566 3.429 50 5 JGBALO Cc1ccc(-c2noc(CCC[NH+]3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)n2)cc1 ZINC000032916578 556540675 /nfs/dbraw/zinc/54/06/75/556540675.db2.gz CVWAJSRERKDRAS-UHFFFAOYSA-N 1 2 485.566 3.201 50 5 JGBALO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000054278295 569589724 /nfs/dbraw/zinc/58/97/24/569589724.db2.gz LZVZJOBSZAYBOL-UHFFFAOYSA-N 1 2 475.461 3.074 50 5 JGBALO C[NH+](C)[C@H](CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1c(F)cccc1Cl ZINC000032983725 569607000 /nfs/dbraw/zinc/60/70/00/569607000.db2.gz IJBMPUWDYOSKMJ-LJQANCHMSA-N 1 2 450.898 3.257 50 5 JGBALO O=C(NCC[NH+]1CCN(c2ccccc2F)CC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1 ZINC000063709781 569615936 /nfs/dbraw/zinc/61/59/36/569615936.db2.gz BBLREPUMPJOUPC-UHFFFAOYSA-N 1 2 479.943 3.192 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000035844035 569714709 /nfs/dbraw/zinc/71/47/09/569714709.db2.gz LUKHITMRTGBWBF-NARGUJOISA-N 1 2 480.908 3.296 50 5 JGBALO Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000035844035 569714710 /nfs/dbraw/zinc/71/47/10/569714710.db2.gz LUKHITMRTGBWBF-NARGUJOISA-N 1 2 480.908 3.296 50 5 JGBALO O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000035894591 569723000 /nfs/dbraw/zinc/72/30/00/569723000.db2.gz MGKNJBZMYROIDV-GMAHTHKFSA-N 1 2 461.497 3.313 50 5 JGBALO Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1CCCn1cc[nH+]c1)c2=O ZINC000100445209 569761376 /nfs/dbraw/zinc/76/13/76/569761376.db2.gz DAVVTPNCNRGHGY-LJQANCHMSA-N 1 2 481.560 3.215 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149225 569818786 /nfs/dbraw/zinc/81/87/86/569818786.db2.gz AOOUJGFXFMYBBC-MOPGFXCFSA-N 1 2 486.573 3.130 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCC[N@@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149225 569818787 /nfs/dbraw/zinc/81/87/87/569818787.db2.gz AOOUJGFXFMYBBC-MOPGFXCFSA-N 1 2 486.573 3.130 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149223 569818864 /nfs/dbraw/zinc/81/88/64/569818864.db2.gz AOOUJGFXFMYBBC-RTBURBONSA-N 1 2 486.573 3.130 50 5 JGBALO CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[N@@H+](Cn3ncc4ccc([N+](=O)[O-])cc43)C2)C1 ZINC000040149223 569818865 /nfs/dbraw/zinc/81/88/65/569818865.db2.gz AOOUJGFXFMYBBC-RTBURBONSA-N 1 2 486.573 3.130 50 5 JGBALO O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104919959 569847260 /nfs/dbraw/zinc/84/72/60/569847260.db2.gz MGKNJBZMYROIDV-JTHBVZDNSA-N 1 2 461.497 3.313 50 5 JGBALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ccc(N3C(=O)C[C@H](C)C3=O)cc2[N+](=O)[O-])CC1 ZINC000102784280 130300873 /nfs/dbraw/zinc/30/08/73/130300873.db2.gz BSVSXHFNEUCFJC-HNNXBMFYSA-N 1 2 472.929 3.478 50 5 JGBALO COc1cc(OC)cc([C@H](NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2[nH+]ccn2C)c1 ZINC000022470536 522882161 /nfs/dbraw/zinc/88/21/61/522882161.db2.gz RNERTRZBPYQCKA-ZDUIWUOISA-N 1 2 480.477 3.131 50 5 JGBALO C[C@H]1C[NH+](C(C)(C)CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C[C@H](C)O1 ZINC000024528758 524553747 /nfs/dbraw/zinc/55/37/47/524553747.db2.gz GUNHTDYJIXNGCI-IRXDYDNUSA-N 1 2 490.582 3.013 50 5 JGBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCCC4)nc(N4CCCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756542 526134142 /nfs/dbraw/zinc/13/41/42/526134142.db2.gz RWWWNRVBBIJSEA-UHFFFAOYSA-N 1 2 450.543 3.482 50 5 JGBALO COc1ccc(OC)c2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc21 ZINC000022997845 555997704 /nfs/dbraw/zinc/99/77/04/555997704.db2.gz NYLIBBNOGBGDJH-UHFFFAOYSA-N 1 2 476.511 3.184 50 5 JGBALO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000024229634 556127633 /nfs/dbraw/zinc/12/76/33/556127633.db2.gz ITCXAHSKNUSKAK-UHFFFAOYSA-N 1 2 464.444 3.078 50 5 JGBALO O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000025055290 556175786 /nfs/dbraw/zinc/17/57/86/556175786.db2.gz YHPMGPZIOPIQFX-UHFFFAOYSA-N 1 2 486.575 3.415 50 5 JGBALO Cc1ccc(O)c(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(CCC[NH+]2CCOCC2)C3=O)c1 ZINC000027795492 556308241 /nfs/dbraw/zinc/30/82/41/556308241.db2.gz UNSRJQGUBWINIA-DEOSSOPVSA-N 1 2 477.521 3.266 50 5 JGBALO O=C(NCc1ccccc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000036251820 569758511 /nfs/dbraw/zinc/75/85/11/569758511.db2.gz AHIFMOUSRWVRDD-HSZRJFAPSA-N 1 2 450.539 3.228 50 5 JGBALO CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(OC)ccc2n1C ZINC000036289172 569758998 /nfs/dbraw/zinc/75/89/98/569758998.db2.gz LARMLZXEJCAZIJ-UHFFFAOYSA-N 1 2 495.536 3.033 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C1=O ZINC000103920127 569839289 /nfs/dbraw/zinc/83/92/89/569839289.db2.gz LBLFAHLMBWKSMM-UNMCSNQZSA-N 1 2 487.428 3.294 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@@H+]1C ZINC000230069523 570044376 /nfs/dbraw/zinc/04/43/76/570044376.db2.gz NQCFJWSGJWKHTC-KDSXSNECSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C[N@H+]1C ZINC000230069523 570044378 /nfs/dbraw/zinc/04/43/78/570044378.db2.gz NQCFJWSGJWKHTC-KDSXSNECSA-N 1 2 458.474 3.374 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327743 570065474 /nfs/dbraw/zinc/06/54/74/570065474.db2.gz PVYHLQMIDHACIG-XFWGSAIBSA-N 1 2 469.881 3.092 50 5 JGBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(Cl)cc3)[C@H]2C1=O ZINC000245327743 570065475 /nfs/dbraw/zinc/06/54/75/570065475.db2.gz PVYHLQMIDHACIG-XFWGSAIBSA-N 1 2 469.881 3.092 50 5 JGBALO