smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002858785 203969711 /nfs/dbraw/zinc/96/97/11/203969711.db2.gz HOAZZUZMYJWWAW-UHFFFAOYSA-N 1 0 393.281 4.778 50 5 GJBARO C[N+]12CCC(CC1)[C@H](C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2 ZINC000004812453 204078289 /nfs/dbraw/zinc/07/82/89/204078289.db2.gz ZOURJSVVMXNTQS-AGZVZGQJSA-N 1 0 377.335 4.716 50 5 GJBARO CC[NH+](CC)[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccsc1 ZINC000058161487 205166335 /nfs/dbraw/zinc/16/63/35/205166335.db2.gz JDNRMFYXPZSAHY-INIZCTEOSA-N 1 0 396.900 4.514 50 5 GJBARO CC(C)c1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000069448069 535371109 /nfs/dbraw/zinc/37/11/09/535371109.db2.gz AAVFZNNKNDSWNO-UHFFFAOYSA-N 1 0 390.487 4.589 50 5 GJBARO CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc2n1 ZINC000004757322 570963434 /nfs/dbraw/zinc/96/34/34/570963434.db2.gz HVIJFBIXGDKERJ-UHFFFAOYSA-N 1 0 392.459 4.858 50 5 GJBARO OC(c1ccccc1)(c1ccccc1)[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2 ZINC000001244370 209317803 /nfs/dbraw/zinc/31/78/03/209317803.db2.gz LZKOHOFZGFNSOI-KLIUIWTBSA-N 1 0 384.543 4.979 50 5 GJBARO CC(C)CC(=O)N(c1ccccc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037587911 205029842 /nfs/dbraw/zinc/02/98/42/205029842.db2.gz KULIOAKJGZIUOM-UHFFFAOYSA-N 1 0 395.503 4.639 50 5 GJBARO COc1cc(C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000019721050 210288810 /nfs/dbraw/zinc/28/88/10/210288810.db2.gz GPNCSTLNRCRZCD-FQEVSTJZSA-N 1 0 392.455 4.686 50 5 GJBARO CC[NH+](CC)CCC[C@@H](C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000003093076 209411935 /nfs/dbraw/zinc/41/19/35/209411935.db2.gz VVUUFOROTMXSJP-LJQANCHMSA-N 1 0 397.519 4.748 50 5 GJBARO COc1ccc([C@@H](O)[C@@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000095976036 205511178 /nfs/dbraw/zinc/51/11/78/205511178.db2.gz HXWQJMXNZILVRH-SZNDQCEHSA-N 1 0 398.484 4.544 50 5 GJBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000007780748 205789125 /nfs/dbraw/zinc/78/91/25/205789125.db2.gz MMBQFCKHMLAAAQ-MRXNPFEDSA-N 1 0 383.370 4.846 50 5 GJBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1c(Cl)cccc1Cl ZINC000004679305 570825307 /nfs/dbraw/zinc/82/53/07/570825307.db2.gz QLQNGYKSZYCQBF-UHFFFAOYSA-N 1 0 377.231 4.914 50 5 GJBARO Cc1ccc(C)c(N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1 ZINC000001225302 209315805 /nfs/dbraw/zinc/31/58/05/209315805.db2.gz ALNYBNPGCKXLNJ-UHFFFAOYSA-N 1 0 391.471 4.794 50 5 GJBARO OC(c1ccccc1)(c1ccccc1)[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2 ZINC000001244369 203899801 /nfs/dbraw/zinc/89/98/01/203899801.db2.gz LZKOHOFZGFNSOI-KJIXGKQBSA-N 1 0 384.543 4.979 50 5 GJBARO CCCC(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037580752 210745652 /nfs/dbraw/zinc/74/56/52/210745652.db2.gz CYBOQOJEYRMBDQ-UHFFFAOYSA-N 1 0 399.466 4.532 50 5 GJBARO O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)[n+](CCO)c(-c3ccccc3)c2)cc1 ZINC000000980153 570742923 /nfs/dbraw/zinc/74/29/23/570742923.db2.gz DPYWPLWBCOHCEZ-UHFFFAOYSA-N 1 0 397.454 4.876 50 5 GJBARO CCCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000037580718 205030440 /nfs/dbraw/zinc/03/04/40/205030440.db2.gz KTEUERSMQLYIMP-UHFFFAOYSA-N 1 0 395.503 4.701 50 5 GJBARO C[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCCC1 ZINC000016975547 570921326 /nfs/dbraw/zinc/92/13/26/570921326.db2.gz NGMSRGMCIPSJRU-UEMNXXGQSA-N 1 0 398.611 4.915 50 5 GJBARO C[N+]12CCC(CC1)[C@@H](C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2 ZINC000001260466 209318003 /nfs/dbraw/zinc/31/80/03/209318003.db2.gz ZOURJSVVMXNTQS-QOTJCZOLSA-N 1 0 377.335 4.716 50 5 GJBARO Cn1c(-c2ccc(Cl)c(Cl)c2)c[nH+]c1NCc1cccc([N+](=O)[O-])c1 ZINC000004678715 204062859 /nfs/dbraw/zinc/06/28/59/204062859.db2.gz KPNQQLZYVDMXHE-UHFFFAOYSA-N 1 0 377.231 4.914 50 5 GJBARO CCCC[N+](CCCC)(CCCC)C[C@H](O)Cn1c(=O)sc2ccccc21 ZINC000005591151 209604383 /nfs/dbraw/zinc/60/43/83/209604383.db2.gz VBCXTZQSLLWYCD-LJQANCHMSA-N 1 0 393.617 4.641 50 5 GJBARO O=[N+]([O-])c1ccc(C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)cc1 ZINC000003270656 203994243 /nfs/dbraw/zinc/99/42/43/203994243.db2.gz ONQGBOKNVQBOOU-UHFFFAOYSA-N 1 0 390.385 4.631 50 5 GJBARO Cc1nc2c(c3nc4ccccc4nc3n2-c2ccc3ccccc3c2)c(=[NH2+])o1 ZINC000003854978 204021570 /nfs/dbraw/zinc/02/15/70/204021570.db2.gz WYQUSEYUNMHIKQ-UHFFFAOYSA-N 1 0 377.407 4.656 50 5 GJBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccc(Cl)c(Cl)c1 ZINC000004678649 204062852 /nfs/dbraw/zinc/06/28/52/204062852.db2.gz NJGNFKZVFDUPHQ-UHFFFAOYSA-N 1 0 377.231 4.914 50 5 GJBARO Cc1cc(N2CC[C@@H](C)C[C@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000107506907 570974386 /nfs/dbraw/zinc/97/43/86/570974386.db2.gz YXMCXUFXDRFOAV-KDOFPFPSSA-N 1 0 378.432 4.931 50 5 GJBARO COc1ccc([C@H](O)[C@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000095976037 211290396 /nfs/dbraw/zinc/29/03/96/211290396.db2.gz HXWQJMXNZILVRH-LHSJRXKWSA-N 1 0 398.484 4.544 50 5 GJBARO CC[N+]1(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCC1 ZINC000017316935 570704352 /nfs/dbraw/zinc/70/43/52/570704352.db2.gz IBHKBWLSFWPIKQ-RZTYHALVSA-N 1 0 384.584 4.525 50 5 GJBARO Cc1cccc([N+](=O)[O-])c1NC(=O)CN(Cc1ccccc1)Cc1ccccc1 ZINC000005950860 570808272 /nfs/dbraw/zinc/80/82/72/570808272.db2.gz AQXOEVWTCCCLMM-UHFFFAOYSA-N 1 0 389.455 4.544 50 5 GJBARO COc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cccn1 ZINC000170591544 570849482 /nfs/dbraw/zinc/84/94/82/570849482.db2.gz WPGBHWHZIQRRHD-SJORKVTESA-N 1 0 394.475 4.568 50 5 GJBARO C[N@H+](Cc1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000032900656 570894894 /nfs/dbraw/zinc/89/48/94/570894894.db2.gz JICHATDXTPKLNB-UHFFFAOYSA-N 1 0 381.476 4.541 50 5 GJBARO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2 ZINC000252441288 570956364 /nfs/dbraw/zinc/95/63/64/570956364.db2.gz NFYRNAJXDJGGCJ-ZEVJAHDQSA-N 1 0 378.536 4.771 50 5 biogenic GJBARO COc1ccc(C[C@H](C)[NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1 ZINC000005032101 570400272 /nfs/dbraw/zinc/40/02/72/570400272.db2.gz LXHZPHAZKBPJHO-QKKBWIMNSA-N 1 0 379.460 4.683 50 5 GJBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1cccc(Cl)c1Cl ZINC000004678482 570824154 /nfs/dbraw/zinc/82/41/54/570824154.db2.gz MRQIVCNBPAXHDW-UHFFFAOYSA-N 1 0 377.231 4.914 50 5 GJBARO C[N+]1(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCCCC1 ZINC000016975553 205909498 /nfs/dbraw/zinc/90/94/98/205909498.db2.gz NGMSRGMCIPSJRU-YXPXJKJVSA-N 1 0 398.611 4.915 50 5 GJBARO CC(C)[C@@H]([NH2+]Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 ZINC000054667139 570994100 /nfs/dbraw/zinc/99/41/00/570994100.db2.gz KGOVYUZFWZENJM-GOSISDBHSA-N 1 0 376.840 4.602 50 5 GJBARO COc1ccc(C[C@@H](C)[NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1 ZINC000005032099 204104625 /nfs/dbraw/zinc/10/46/25/204104625.db2.gz LXHZPHAZKBPJHO-SPLOXXLWSA-N 1 0 379.460 4.683 50 5 GJBARO COc1ccc(C[C@H](C)[NH2+][C@@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1 ZINC000005032097 204105190 /nfs/dbraw/zinc/10/51/90/204105190.db2.gz LXHZPHAZKBPJHO-LHSJRXKWSA-N 1 0 379.460 4.683 50 5 GJBARO CC[NH+](CC)CCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001544481 570312166 /nfs/dbraw/zinc/31/21/66/570312166.db2.gz YRFYIORBFFGPPZ-NRFANRHFSA-N 1 0 383.492 4.578 50 5 GJBARO O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000013801726 204513859 /nfs/dbraw/zinc/51/38/59/204513859.db2.gz QLIXLJRNMWPRBW-UHFFFAOYSA-N 1 0 389.262 4.652 50 5 GJBARO C[N+]1(C)CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 ZINC000004937117 570375900 /nfs/dbraw/zinc/37/59/00/570375900.db2.gz WUCYGYDCOMQTKB-DEOSSOPVSA-N 1 0 398.530 4.950 50 5 GJBARO COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cccn1 ZINC000170591542 570849487 /nfs/dbraw/zinc/84/94/87/570849487.db2.gz WPGBHWHZIQRRHD-IRXDYDNUSA-N 1 0 394.475 4.568 50 5 GJBARO COc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cccn1 ZINC000170591543 208748267 /nfs/dbraw/zinc/74/82/67/208748267.db2.gz WPGBHWHZIQRRHD-IAGOWNOFSA-N 1 0 394.475 4.568 50 5 GJBARO CCCC[N+](CCCC)(CCCC)C[C@@H](O)Cn1c(=O)sc2ccccc21 ZINC000005591152 220885056 /nfs/dbraw/zinc/88/50/56/220885056.db2.gz VBCXTZQSLLWYCD-IBGZPJMESA-N 1 0 393.617 4.641 50 5 GJBARO Cc1cc(N2CC[C@H](C)C[C@H]2c2ccco2)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000107506911 570974294 /nfs/dbraw/zinc/97/42/94/570974294.db2.gz YXMCXUFXDRFOAV-KSSFIOAISA-N 1 0 378.432 4.931 50 5 GJBARO CC(C)Oc1ccc(C=O)cc1C[N+](C)(C)Cc1cc(C=O)ccc1OC(C)C ZINC000095221323 571050184 /nfs/dbraw/zinc/05/01/84/571050184.db2.gz BTMXVKHKBBQYRQ-UHFFFAOYSA-N 1 0 398.523 4.663 50 5 GJBARO CC[N+](CC)(CC)[C@H]1Nc2ccc(C)cc2[C@@](c2ccccc2)(C(F)(F)F)N1 ZINC000019331267 207116286 /nfs/dbraw/zinc/11/62/86/207116286.db2.gz SIIICMKOALRNTO-SFTDATJTSA-N 1 0 392.489 4.976 50 5 GJBARO CCc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000036347314 570628629 /nfs/dbraw/zinc/62/86/29/570628629.db2.gz MQYWRRXMTOONSS-QHCPKHFHSA-N 1 0 375.472 4.954 50 5 GJBARO CCOc1c(Cl)cc(Cl)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000006870202 570652901 /nfs/dbraw/zinc/65/29/01/570652901.db2.gz AGYMQSWFWLHKRB-UHFFFAOYSA-N 1 0 384.263 4.502 50 5 GJBARO Cn1ccnc1[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012534932 570835147 /nfs/dbraw/zinc/83/51/47/570835147.db2.gz QYYFHBZCJBTTSK-INIZCTEOSA-N 1 0 394.328 4.688 50 5 GJBARO Cn1ccnc1[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 ZINC000012534915 570835302 /nfs/dbraw/zinc/83/53/02/570835302.db2.gz MYTKGMJLOJYPJF-INIZCTEOSA-N 1 0 377.231 4.837 50 5 GJBARO CC[N+](C)(CC)CCS[C@@H](COC(=O)Cc1ccccc1)c1ccccc1 ZINC000002156493 570276774 /nfs/dbraw/zinc/27/67/74/570276774.db2.gz VOFBDYAZQDMFNG-QFIPXVFZSA-N 1 0 386.581 4.733 50 5 GJBARO C[N+]1(C)CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 ZINC000004937122 570375914 /nfs/dbraw/zinc/37/59/14/570375914.db2.gz WUCYGYDCOMQTKB-XMMPIXPASA-N 1 0 398.530 4.950 50 5 GJBARO O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2)cc1 ZINC000005014011 570395066 /nfs/dbraw/zinc/39/50/66/570395066.db2.gz XUXSEQFVLUALKN-UHFFFAOYSA-N 1 0 384.439 4.737 50 5 GJBARO CC[N+](CC)(CC)[C@@H]1Nc2ccc(C)cc2[C@](c2ccccc2)(C(F)(F)F)N1 ZINC000019321655 570974388 /nfs/dbraw/zinc/97/43/88/570974388.db2.gz SIIICMKOALRNTO-NHCUHLMSSA-N 1 0 392.489 4.976 50 5 GJBARO C[NH+](C)C1(CNc2nc(C(F)(F)F)nc3ccc4ccccc4c32)CCCC1 ZINC000241897326 222722315 /nfs/dbraw/zinc/72/23/15/222722315.db2.gz TXSBZRKOINHABY-UHFFFAOYSA-N 1 0 388.437 5.088 50 5 GJBARO COc1ccc(C[C@@H](C)[NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1 ZINC000005032104 570400144 /nfs/dbraw/zinc/40/01/44/570400144.db2.gz LXHZPHAZKBPJHO-SZNDQCEHSA-N 1 0 379.460 4.683 50 5 GJBARO CC1CC[N+](C)(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000009763900 212240113 /nfs/dbraw/zinc/24/01/13/212240113.db2.gz SJIFWINOXMELCP-CDTFFMPLSA-N 1 0 398.611 4.771 50 5 GJBARO Cc1cccc(N2CC[NH+](Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1C ZINC000004980419 570386153 /nfs/dbraw/zinc/38/61/53/570386153.db2.gz UVRYLEUFUDOZIF-UHFFFAOYSA-N 1 0 391.471 4.794 50 5 GJBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004347635 570675623 /nfs/dbraw/zinc/67/56/23/570675623.db2.gz MRYOCASAWVRIGX-UHFFFAOYSA-N 1 0 379.382 4.690 50 5 GJBARO COc1ccc(NCCNc2cc(C)[nH+]c3c4ccccc4ccc23)cc1OC ZINC000005796814 570691650 /nfs/dbraw/zinc/69/16/50/570691650.db2.gz ZYGWGODFOASSCK-UHFFFAOYSA-N 1 0 387.483 4.660 50 5 GJBARO C[N+](CCOc1ccccc1)(CCOc1ccccc1)CCOc1ccccc1 ZINC000001459995 212246436 /nfs/dbraw/zinc/24/64/36/212246436.db2.gz MOAHROCSXNNWGE-UHFFFAOYSA-N 1 0 392.519 4.670 50 5 GJBARO CCC(CC)([NH2+]Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(Cl)cc1 ZINC000058364833 222051458 /nfs/dbraw/zinc/05/14/58/222051458.db2.gz NEFGJLAOXBUIPK-UHFFFAOYSA-N 1 0 399.882 4.769 50 5 GJBARO CC[N+](C)(CC)CCS[C@H](COC(=O)Cc1ccccc1)c1ccccc1 ZINC000002156496 570276784 /nfs/dbraw/zinc/27/67/84/570276784.db2.gz VOFBDYAZQDMFNG-JOCHJYFZSA-N 1 0 386.581 4.733 50 5 GJBARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccc(C(F)(F)F)cc1 ZINC000004678370 570824194 /nfs/dbraw/zinc/82/41/94/570824194.db2.gz CNBZEMIGAQMBOB-UHFFFAOYSA-N 1 0 376.338 4.626 50 5 GJBARO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2 ZINC000252441287 570956362 /nfs/dbraw/zinc/95/63/62/570956362.db2.gz NFYRNAJXDJGGCJ-PPJWLVRDSA-N 1 0 378.536 4.771 50 5 biogenic GJBARO CC1CC[N+](C)(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000009763899 212239592 /nfs/dbraw/zinc/23/95/92/212239592.db2.gz SJIFWINOXMELCP-SFVDSERZSA-N 1 0 398.611 4.771 50 5 GJBARO c1cnc(N2CC[NH+](Cc3ccc4ccc5cccc6ccc3c4c56)CC2)nc1 ZINC000019632935 207144565 /nfs/dbraw/zinc/14/45/65/207144565.db2.gz JTPHVCGJUNKECK-UHFFFAOYSA-N 1 0 378.479 4.696 50 5 GJBARO O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccccc2)c1 ZINC000005013923 570394921 /nfs/dbraw/zinc/39/49/21/570394921.db2.gz VBDNJSZNSIFUAV-UHFFFAOYSA-N 1 0 384.439 4.737 50 5 GJBARO CC[N+](CC)(CC)[C@H]1Nc2ccc(C)cc2[C@](c2ccccc2)(C(F)(F)F)N1 ZINC000103464187 570885372 /nfs/dbraw/zinc/88/53/72/570885372.db2.gz SIIICMKOALRNTO-LEWJYISDSA-N 1 0 392.489 4.976 50 5 GJBARO CC[NH+](CC)CCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001738647 212254730 /nfs/dbraw/zinc/25/47/30/212254730.db2.gz YRFYIORBFFGPPZ-OAQYLSRUSA-N 1 0 383.492 4.578 50 5 GJBARO COc1ccc([C@@H](O)[C@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000095976035 208248382 /nfs/dbraw/zinc/24/83/82/208248382.db2.gz HXWQJMXNZILVRH-QKKBWIMNSA-N 1 0 398.484 4.544 50 5 GJBARO CC(C)[C@H]([NH2+]Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)cc1 ZINC000054667136 222013432 /nfs/dbraw/zinc/01/34/32/222013432.db2.gz KGOVYUZFWZENJM-SFHVURJKSA-N 1 0 376.840 4.602 50 5 GJBARO Cc1cc[n+]2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)cc2c1 ZINC000004671197 570819468 /nfs/dbraw/zinc/81/94/68/570819468.db2.gz VMTQGVXQELLYGU-UHFFFAOYSA-N 1 0 386.387 4.884 50 5 aggregator GJBARO O=[N+]([O-])c1ccc(N2CC[NH+](CC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000004980854 206579517 /nfs/dbraw/zinc/57/95/17/206579517.db2.gz BUWYCNKFVRERHI-UHFFFAOYSA-N 1 0 387.483 4.549 50 5 GJBARO Cc1csc2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)c[n+]12 ZINC000004671210 220743646 /nfs/dbraw/zinc/74/36/46/220743646.db2.gz ZMQBURLJHATGBV-UHFFFAOYSA-N 1 0 392.416 4.946 50 5 GJBARO Cc1ccc(C)c(N2CC[NH+](Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c1 ZINC000004980393 570386006 /nfs/dbraw/zinc/38/60/06/570386006.db2.gz LRDCWQXBEFBTTE-UHFFFAOYSA-N 1 0 391.471 4.794 50 5 GJBARO CCc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036347315 570628734 /nfs/dbraw/zinc/62/87/34/570628734.db2.gz MQYWRRXMTOONSS-HSZRJFAPSA-N 1 0 375.472 4.954 50 5 GJBARO COc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cccn1 ZINC000170591541 570849443 /nfs/dbraw/zinc/84/94/43/570849443.db2.gz WPGBHWHZIQRRHD-DLBZAZTESA-N 1 0 394.475 4.568 50 5 GJBARO C[N@H+](Cc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000032903621 570900411 /nfs/dbraw/zinc/90/04/11/570900411.db2.gz ANRSWLLNFOIUAJ-UHFFFAOYSA-N 1 0 381.476 4.541 50 5 GJBARO CC[NH+](CC)CCC[C@H](C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000003093077 220603316 /nfs/dbraw/zinc/60/33/16/220603316.db2.gz VVUUFOROTMXSJP-IBGZPJMESA-N 1 0 397.519 4.748 50 5 GJBARO CCCCC[NH2+][C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000006050960 570228615 /nfs/dbraw/zinc/22/86/15/570228615.db2.gz JUWXXQLGJTWQGP-GOSISDBHSA-N 1 0 375.856 4.708 50 5 GJBARO CCCCC[NH2+][C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000006050959 570228778 /nfs/dbraw/zinc/22/87/78/570228778.db2.gz JUWXXQLGJTWQGP-SFHVURJKSA-N 1 0 375.856 4.708 50 5 GJBARO Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CC[NH2+]Cc1cccc([N+](=O)[O-])c1 ZINC000019848707 207165518 /nfs/dbraw/zinc/16/55/18/207165518.db2.gz AEGHPDOHLIEGAK-UHFFFAOYSA-N 1 0 393.365 4.615 50 5 GJBARO CC[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCCC1 ZINC000017316933 221383464 /nfs/dbraw/zinc/38/34/64/221383464.db2.gz IBHKBWLSFWPIKQ-ZFDSFTMVSA-N 1 0 384.584 4.525 50 5 GJBARO COc1ccc([C@H](O)[C@@H](C)[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000095976038 222368204 /nfs/dbraw/zinc/36/82/04/222368204.db2.gz HXWQJMXNZILVRH-SPLOXXLWSA-N 1 0 398.484 4.544 50 5 GJBARO O=[N+]([O-])c1ccc(NCc2ccccc2-c2ccc(C[NH+]3CCCC3)cc2)nc1 ZINC000024212458 570479095 /nfs/dbraw/zinc/47/90/95/570479095.db2.gz HHZSIWYJJJFLSC-UHFFFAOYSA-N 1 0 388.471 4.865 50 5 GJBARO CC[N+](CC)(CC)[C@@H]1Nc2ccc(C)cc2[C@@](c2ccccc2)(C(F)(F)F)N1 ZINC000103464190 570885275 /nfs/dbraw/zinc/88/52/75/570885275.db2.gz SIIICMKOALRNTO-RTWAWAEBSA-N 1 0 392.489 4.976 50 5 GJBARO