smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(C[N@H+](CCCO)CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC ZINC000096007192 530817170 /nfs/dbraw/zinc/81/71/70/530817170.db2.gz NKEYRBULMYJRGB-UHFFFAOYSA-N 1 2 375.809 1.490 50 5 GDBALO COC(C[N@@H+](CCCO)CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC ZINC000096007192 530817173 /nfs/dbraw/zinc/81/71/73/530817173.db2.gz NKEYRBULMYJRGB-UHFFFAOYSA-N 1 2 375.809 1.490 50 5 GDBALO C[C@@H]1C[C@H](C)CN(c2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000013769836 570676827 /nfs/dbraw/zinc/67/68/27/570676827.db2.gz SNGVLDSKPBHPHY-BETUJISGSA-N 1 2 379.465 1.193 50 5 GDBALO C[C@@H]1C[N@H+](C(C)(C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000045799471 570997093 /nfs/dbraw/zinc/99/70/93/570997093.db2.gz PHWJSTPOOUDNAQ-OKILXGFUSA-N 1 2 385.486 1.902 50 5 GDBALO C[C@@H]1C[N@@H+](C(C)(C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000045799471 570997097 /nfs/dbraw/zinc/99/70/97/570997097.db2.gz PHWJSTPOOUDNAQ-OKILXGFUSA-N 1 2 385.486 1.902 50 5 GDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NCCN1C(=O)CSC1=O ZINC000016695562 570931205 /nfs/dbraw/zinc/93/12/05/570931205.db2.gz GXJHFTIFUPPRKW-LLVKDONJSA-N 1 2 380.426 1.399 50 5 GDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NCCN1C(=O)CSC1=O ZINC000016695562 570931208 /nfs/dbraw/zinc/93/12/08/570931208.db2.gz GXJHFTIFUPPRKW-LLVKDONJSA-N 1 2 380.426 1.399 50 5 GDBALO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000010564396 204337505 /nfs/dbraw/zinc/33/75/05/204337505.db2.gz VCWQDJPNIIBNAV-RMKNXTFCSA-N 1 2 396.403 1.895 50 5 GDBALO O=C(NC[C@H](c1cccs1)[NH+]1CCOCC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000014199550 570295866 /nfs/dbraw/zinc/29/58/66/570295866.db2.gz APQCEJKGCICSSS-CYBMUJFWSA-N 1 2 378.410 1.148 50 5 GDBALO O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000013563531 570656677 /nfs/dbraw/zinc/65/66/77/570656677.db2.gz MSSXBKQZZINCRI-UHFFFAOYSA-N 1 2 387.400 1.197 50 5 in-vitro GDBALO O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000019798347 204685346 /nfs/dbraw/zinc/68/53/46/204685346.db2.gz NVCZZPZNNYLCKP-UHFFFAOYSA-N 1 2 398.419 1.909 50 5 GDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)N1CCCCC1 ZINC000016739035 136202141 /nfs/dbraw/zinc/20/21/41/136202141.db2.gz USOBIKHMPNLDBD-UHFFFAOYSA-N 1 2 377.401 1.638 50 5 GDBALO CN(c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])[C@@H]1CC1(C)C ZINC000170615824 570873424 /nfs/dbraw/zinc/87/34/24/570873424.db2.gz ZQRXGPUMNANJIL-MRXNPFEDSA-N 1 2 382.486 1.766 50 5 GDBALO COc1ccc(OC)c(C[NH+]2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)c1 ZINC000047331251 205109428 /nfs/dbraw/zinc/10/94/28/205109428.db2.gz OOWMKPFWGUYYOU-UHFFFAOYSA-N 1 2 375.429 1.976 50 5 GDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)CC1 ZINC000034872515 570804859 /nfs/dbraw/zinc/80/48/59/570804859.db2.gz AFADQLSVWJUDHJ-ZDUSSCGKSA-N 1 2 384.458 1.122 50 5 GDBALO CCCS(=O)(=O)NC1CC[NH+](Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000047272303 570952513 /nfs/dbraw/zinc/95/25/13/570952513.db2.gz XTHOAVDTRCQYHL-UHFFFAOYSA-N 1 2 381.458 1.696 50 5 GDBALO O=C(C1CCN(c2ccc([N+](=O)[O-])cn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009051961 204297415 /nfs/dbraw/zinc/29/74/15/204297415.db2.gz WASRAFVDMLZGGF-UHFFFAOYSA-N 1 2 396.451 1.950 50 5 GDBALO CS(=O)(=O)c1ccc(Nc2ccc(N3CCOCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000010643166 204336631 /nfs/dbraw/zinc/33/66/31/204336631.db2.gz DOZAQJYWDJZGCF-UHFFFAOYSA-N 1 2 378.410 1.974 50 5 GDBALO O=C(c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1)N1CC[NH+](Cc2ccco2)CC1 ZINC000055027878 205140687 /nfs/dbraw/zinc/14/06/87/205140687.db2.gz GEIDNGDXTUWMJT-UHFFFAOYSA-N 1 2 396.407 1.786 50 5 GDBALO C[C@H]1CCCC[N@@H+]1CN1c2ccccc2C2(OCC(CO)([N+](=O)[O-])CO2)C1=O ZINC000016609006 570453372 /nfs/dbraw/zinc/45/33/72/570453372.db2.gz PRODOLANEOQDFL-YCMKEVRSSA-N 1 2 391.424 1.073 50 5 GDBALO C[C@H]1CCCC[N@H+]1CN1c2ccccc2C2(OCC(CO)([N+](=O)[O-])CO2)C1=O ZINC000016609006 570453378 /nfs/dbraw/zinc/45/33/78/570453378.db2.gz PRODOLANEOQDFL-YCMKEVRSSA-N 1 2 391.424 1.073 50 5 GDBALO NC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000058158672 136154590 /nfs/dbraw/zinc/15/45/90/136154590.db2.gz NPKXYTPGHYEOFC-UHFFFAOYSA-N 1 2 383.408 1.454 50 5 GDBALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000012528030 570832492 /nfs/dbraw/zinc/83/24/92/570832492.db2.gz ZWQGBALCCRWERI-CQSZACIVSA-N 1 2 389.456 1.217 50 5 GDBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC[C@@H](C(C)C)[NH+]2CCOCC2)c1C ZINC000012982898 570406871 /nfs/dbraw/zinc/40/68/71/570406871.db2.gz QGVPIHVPVBODHE-INIZCTEOSA-N 1 2 385.486 1.847 50 5 GDBALO COC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100630695 570419720 /nfs/dbraw/zinc/41/97/20/570419720.db2.gz BPLQVENZIBVWAB-UHFFFAOYSA-N 1 2 392.419 1.510 50 5 GDBALO C[C@H]1C[NH+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C[C@H](C)O1 ZINC000032871930 570873703 /nfs/dbraw/zinc/87/37/03/570873703.db2.gz MUDGIZTYKZASBR-RYUDHWBXSA-N 1 2 386.474 1.542 50 5 GDBALO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008191599 204265642 /nfs/dbraw/zinc/26/56/42/204265642.db2.gz CXIKBSPAJYOTST-UHFFFAOYSA-N 1 2 397.435 1.789 50 5 GDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000029027716 206053941 /nfs/dbraw/zinc/05/39/41/206053941.db2.gz LVPQPTPCMGELAQ-UHFFFAOYSA-N 1 2 392.456 1.620 50 5 GDBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000029027716 206053946 /nfs/dbraw/zinc/05/39/46/206053946.db2.gz LVPQPTPCMGELAQ-UHFFFAOYSA-N 1 2 392.456 1.620 50 5 GDBALO CNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100630710 570419645 /nfs/dbraw/zinc/41/96/45/570419645.db2.gz RKMPKTBNIYBMDB-UHFFFAOYSA-N 1 2 391.435 1.083 50 5 GDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000015549114 571018264 /nfs/dbraw/zinc/01/82/64/571018264.db2.gz NASOLLGQPBBEEP-GFCCVEGCSA-N 1 2 392.437 1.874 50 5 GDBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000015549114 571018265 /nfs/dbraw/zinc/01/82/65/571018265.db2.gz NASOLLGQPBBEEP-GFCCVEGCSA-N 1 2 392.437 1.874 50 5 GDBALO C[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014924066 570277108 /nfs/dbraw/zinc/27/71/08/570277108.db2.gz JRJXLLKFSDBQAF-ZDUSSCGKSA-N 1 2 377.445 1.730 50 5 GDBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000019229491 207109743 /nfs/dbraw/zinc/10/97/43/207109743.db2.gz OTZSGDDSGZSMRF-SFHVURJKSA-N 1 2 385.420 1.793 50 5 GDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000029027595 207352806 /nfs/dbraw/zinc/35/28/06/207352806.db2.gz MUEPJOFNEVFZMS-UHFFFAOYSA-N 1 2 376.457 1.920 50 5 GDBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000029027595 207352811 /nfs/dbraw/zinc/35/28/11/207352811.db2.gz MUEPJOFNEVFZMS-UHFFFAOYSA-N 1 2 376.457 1.920 50 5 GDBALO CC(C)[C@@H](CNc1sc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000078809045 530807425 /nfs/dbraw/zinc/80/74/25/530807425.db2.gz KZPBRPXQCUQMMH-LLVKDONJSA-N 1 2 378.476 1.072 50 5 GDBALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12 ZINC000035894406 207501633 /nfs/dbraw/zinc/50/16/33/207501633.db2.gz SUPCIWKDYGLFAR-MJGOQNOKSA-N 1 2 388.468 1.574 50 5 GDBALO O=C([C@H]1CCC[N@@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1)N1CCOCC1 ZINC000012945189 570316484 /nfs/dbraw/zinc/31/64/84/570316484.db2.gz ZYEVEPLBKSPZSQ-ZDUSSCGKSA-N 1 2 390.396 1.031 50 5 GDBALO O=C([C@H]1CCC[N@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1)N1CCOCC1 ZINC000012945189 570316486 /nfs/dbraw/zinc/31/64/86/570316486.db2.gz ZYEVEPLBKSPZSQ-ZDUSSCGKSA-N 1 2 390.396 1.031 50 5 GDBALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000012528031 570832573 /nfs/dbraw/zinc/83/25/73/570832573.db2.gz ZWQGBALCCRWERI-AWEZNQCLSA-N 1 2 389.456 1.217 50 5 GDBALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12 ZINC000035894401 570474203 /nfs/dbraw/zinc/47/42/03/570474203.db2.gz SUPCIWKDYGLFAR-PKOBYXMFSA-N 1 2 388.468 1.574 50 5 GDBALO O=[N+]([O-])c1cccnc1N1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000169804846 570706663 /nfs/dbraw/zinc/70/66/63/570706663.db2.gz RIJYRKXSVPTHLA-HNNXBMFYSA-N 1 2 376.388 1.691 50 5 GDBALO O=C(c1cccs1)N1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000032743348 570787652 /nfs/dbraw/zinc/78/76/52/570787652.db2.gz SWTMHIYIEBYIHC-OAHLLOKOSA-N 1 2 391.449 1.854 50 5 GDBALO CCN(CC)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032825726 570839793 /nfs/dbraw/zinc/83/97/93/570839793.db2.gz LXJJOCHHEQKMDJ-UHFFFAOYSA-N 1 2 398.485 1.160 50 5 GDBALO CCN(CC)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032825726 570839797 /nfs/dbraw/zinc/83/97/97/570839797.db2.gz LXJJOCHHEQKMDJ-UHFFFAOYSA-N 1 2 398.485 1.160 50 5 GDBALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000014199551 207015252 /nfs/dbraw/zinc/01/52/52/207015252.db2.gz APQCEJKGCICSSS-ZDUSSCGKSA-N 1 2 378.410 1.148 50 5 GDBALO O=C(c1ccccc1)N1CC[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019913336 207170481 /nfs/dbraw/zinc/17/04/81/207170481.db2.gz CKVJRYAOCAWFFE-SFHVURJKSA-N 1 2 385.420 1.793 50 5 GDBALO CNS(=O)(=O)c1ccc(NCCc2cn3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000032891536 570888915 /nfs/dbraw/zinc/88/89/15/570888915.db2.gz RVAZFCGNTAFBQO-UHFFFAOYSA-N 1 2 375.410 1.805 50 5 GDBALO C[C@@H]1C[NH+](C(C)(C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000045799475 570997371 /nfs/dbraw/zinc/99/73/71/570997371.db2.gz PHWJSTPOOUDNAQ-ZIAGYGMSSA-N 1 2 385.486 1.902 50 5 GDBALO NS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccsc3)CC2)c([N+](=O)[O-])c1 ZINC000015143434 530561874 /nfs/dbraw/zinc/56/18/74/530561874.db2.gz ZRGVIJXFYMMWSA-UHFFFAOYSA-N 1 2 382.467 1.626 50 5 GDBALO COCCNC(=O)C[NH+]1CCN(c2ccc3cc(F)cc([N+](=O)[O-])c3n2)CC1 ZINC000170601976 570860266 /nfs/dbraw/zinc/86/02/66/570860266.db2.gz HGWDPCGYAXRXHA-UHFFFAOYSA-N 1 2 391.403 1.167 50 5 GDBALO Nc1cc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc[nH+]1 ZINC000170607357 570864129 /nfs/dbraw/zinc/86/41/29/570864129.db2.gz JTMXBJQUQWJDKX-UHFFFAOYSA-N 1 2 377.426 1.079 50 5 GDBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000015549115 571018536 /nfs/dbraw/zinc/01/85/36/571018536.db2.gz NASOLLGQPBBEEP-LBPRGKRZSA-N 1 2 392.437 1.874 50 5 GDBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000015549115 571018538 /nfs/dbraw/zinc/01/85/38/571018538.db2.gz NASOLLGQPBBEEP-LBPRGKRZSA-N 1 2 392.437 1.874 50 5 GDBALO COc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1 ZINC000020441132 207193681 /nfs/dbraw/zinc/19/36/81/207193681.db2.gz ZWXCODBHEAEFPV-UHFFFAOYSA-N 1 2 389.416 1.463 50 5 GDBALO COC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100630692 208377821 /nfs/dbraw/zinc/37/78/21/208377821.db2.gz XMLYDPPMVDICRR-UHFFFAOYSA-N 1 2 392.419 1.510 50 5 GDBALO C[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000048261509 570224449 /nfs/dbraw/zinc/22/44/49/570224449.db2.gz LJOZLRLKNKZBRW-AWEZNQCLSA-N 1 2 378.429 1.200 50 5 GDBALO CCN(CC)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1 ZINC000029403161 207363133 /nfs/dbraw/zinc/36/31/33/207363133.db2.gz JEPVDPMRCCMQCK-UHFFFAOYSA-N 1 2 378.429 1.372 50 5 GDBALO O=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000096941329 136188021 /nfs/dbraw/zinc/18/80/21/136188021.db2.gz VCWQDJPNIIBNAV-TWGQIWQCSA-N 1 2 396.403 1.895 50 5 GDBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)c1C ZINC000012982897 570406965 /nfs/dbraw/zinc/40/69/65/570406965.db2.gz QGVPIHVPVBODHE-MRXNPFEDSA-N 1 2 385.486 1.847 50 5 GDBALO C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000024167288 570466085 /nfs/dbraw/zinc/46/60/85/570466085.db2.gz LONFLOKAHYPWKQ-CQSZACIVSA-N 1 2 397.435 1.843 50 5 GDBALO O=C(NCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]12 ZINC000035894405 570474409 /nfs/dbraw/zinc/47/44/09/570474409.db2.gz SUPCIWKDYGLFAR-HKUYNNGSSA-N 1 2 388.468 1.574 50 5 GDBALO CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681725 570602221 /nfs/dbraw/zinc/60/22/21/570602221.db2.gz UVUZVZMNYPIFSJ-AEFFLSMTSA-N 1 2 381.436 1.993 50 5 GDBALO C[C@H]1C[NH+](C(C)(C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000045799473 570997183 /nfs/dbraw/zinc/99/71/83/570997183.db2.gz PHWJSTPOOUDNAQ-KBPBESRZSA-N 1 2 385.486 1.902 50 5 GDBALO CC(C)(CNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)[NH+]1CCOCC1 ZINC000017124447 207085042 /nfs/dbraw/zinc/08/50/42/207085042.db2.gz OUKTXFLFTYQIMF-UHFFFAOYSA-N 1 2 391.472 1.537 50 5 GDBALO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000025373995 207303414 /nfs/dbraw/zinc/30/34/14/207303414.db2.gz BIPBZLRRKIQHQX-AWEZNQCLSA-N 1 2 387.458 1.239 50 5 GDBALO 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O=C(COCC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000018179533 210215308 /nfs/dbraw/zinc/21/53/08/210215308.db2.gz SWAPYTKQVGLKSE-UHFFFAOYSA-N 1 2 399.407 1.294 50 5 GDBALO CC(C)(CNc1nc(N)c([N+](=O)[O-])c(NCc2ccco2)n1)[NH+]1CCOCC1 ZINC000096347264 209240114 /nfs/dbraw/zinc/24/01/14/209240114.db2.gz QGQKKQGPSJCEHA-UHFFFAOYSA-N 1 2 391.432 1.695 50 5 GDBALO Nc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccccc2F)c1[N+](=O)[O-] ZINC000020326912 210328776 /nfs/dbraw/zinc/32/87/76/210328776.db2.gz GYHUHACNNXJFHS-UHFFFAOYSA-N 1 2 377.380 1.594 50 5 GDBALO C[C@@H]1C[C@@H](C)CN(c2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000020392132 210332039 /nfs/dbraw/zinc/33/20/39/210332039.db2.gz SNGVLDSKPBHPHY-CHWSQXEVSA-N 1 2 379.465 1.193 50 5 GDBALO CCCS(=O)(=O)NC1CC[NH+](Cn2ncc3ccc([N+](=O)[O-])cc32)CC1 ZINC000048253671 570227359 /nfs/dbraw/zinc/22/73/59/570227359.db2.gz JEPVUPZNFUNGPE-UHFFFAOYSA-N 1 2 381.458 1.696 50 5 GDBALO CCOc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000013118823 210051281 /nfs/dbraw/zinc/05/12/81/210051281.db2.gz FHVBOAWGBYXECX-UHFFFAOYSA-N 1 2 389.416 1.666 50 5 GDBALO Cc1cccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c1[N+](=O)[O-] ZINC000012813450 210015829 /nfs/dbraw/zinc/01/58/29/210015829.db2.gz GYSJHCGQALFGFF-UHFFFAOYSA-N 1 2 381.396 1.542 50 5 GDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(=O)NCc1ccco1 ZINC000035351463 570343746 /nfs/dbraw/zinc/34/37/46/570343746.db2.gz PSMHPPRUNFZONP-UHFFFAOYSA-N 1 2 387.396 1.336 50 5 GDBALO COc1ccc(C[NH+]2CCN(c3c([N+](=O)[O-])c(C)nn3C)CC2)cc1OC ZINC000047331006 570953671 /nfs/dbraw/zinc/95/36/71/570953671.db2.gz BMSCUMZHWDYGHT-UHFFFAOYSA-N 1 2 375.429 1.976 50 5 GDBALO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000019229489 210232754 /nfs/dbraw/zinc/23/27/54/210232754.db2.gz OTZSGDDSGZSMRF-GOSISDBHSA-N 1 2 385.420 1.793 50 5 GDBALO Cc1nn(CC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000022357696 570887090 /nfs/dbraw/zinc/88/70/90/570887090.db2.gz AVECXPMZLZJNCQ-AWEZNQCLSA-N 1 2 393.469 1.659 50 5 GDBALO CN(Cc1[nH+]ccn1C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000095390040 211236983 /nfs/dbraw/zinc/23/69/83/211236983.db2.gz DCHUCHYPTHHUQU-UHFFFAOYSA-N 1 2 379.442 1.749 50 5 GDBALO C[C@H]1C[C@H](C)CN(c2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])C1 ZINC000020392138 210331647 /nfs/dbraw/zinc/33/16/47/210331647.db2.gz SNGVLDSKPBHPHY-STQMWFEESA-N 1 2 379.465 1.193 50 5 GDBALO O=C(CCOc1ccc([N+](=O)[O-])cc1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000058393514 136155353 /nfs/dbraw/zinc/15/53/53/136155353.db2.gz GPIJUUQMVDTOCP-UHFFFAOYSA-N 1 2 386.408 1.912 50 5 GDBALO O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC[NH+]1CCOCC1 ZINC000032780783 570808393 /nfs/dbraw/zinc/80/83/93/570808393.db2.gz DRZJCMDDFWBPLH-UHFFFAOYSA-N 1 2 390.362 1.864 50 5 GDBALO CN(c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])[C@H]1CC1(C)C ZINC000170615823 570873374 /nfs/dbraw/zinc/87/33/74/570873374.db2.gz ZQRXGPUMNANJIL-INIZCTEOSA-N 1 2 382.486 1.766 50 5 GDBALO O=C(NCc1cccnc1-n1cncn1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000047122503 570941624 /nfs/dbraw/zinc/94/16/24/570941624.db2.gz SBXPPOMOHDLQGC-UHFFFAOYSA-N 1 2 390.363 1.686 50 5 GDBALO Nc1nc(NCC[NH+]2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-] ZINC000020265791 210326814 /nfs/dbraw/zinc/32/68/14/210326814.db2.gz SOUIQJFRBKOBGE-UHFFFAOYSA-N 1 2 377.380 1.594 50 5 GDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(=O)NCc1ccccc1 ZINC000035610064 570403530 /nfs/dbraw/zinc/40/35/30/570403530.db2.gz FSSLURIOHCKSOD-UHFFFAOYSA-N 1 2 397.435 1.743 50 5 GDBALO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000169681726 570602595 /nfs/dbraw/zinc/60/25/95/570602595.db2.gz UVUZVZMNYPIFSJ-WMZOPIPTSA-N 1 2 381.436 1.993 50 5 GDBALO COc1ccc(S(=O)(=O)NCCc2cn3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000024471862 570874454 /nfs/dbraw/zinc/87/44/54/570874454.db2.gz SUYIZTUFZYSHCI-UHFFFAOYSA-N 1 2 376.394 1.772 50 5 GDBALO Cc1nn(CCc2n[nH]c(=S)n2CCC[NH+]2CCOCC2)c(C)c1[N+](=O)[O-] ZINC000020028569 210312346 /nfs/dbraw/zinc/31/23/46/210312346.db2.gz LEOVGYVIBSCAEX-UHFFFAOYSA-N 1 2 395.489 1.627 50 5 GDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccc2c(c1)OCO2 ZINC000058160152 136154768 /nfs/dbraw/zinc/15/47/68/136154768.db2.gz XOROUQYLXWPFTE-UHFFFAOYSA-N 1 2 398.419 1.762 50 5 GDBALO CC1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000035347546 570343257 /nfs/dbraw/zinc/34/32/57/570343257.db2.gz OSEKVXLLKGSUEQ-UHFFFAOYSA-N 1 2 382.486 1.767 50 5 GDBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)CC1 ZINC000034872518 570804956 /nfs/dbraw/zinc/80/49/56/570804956.db2.gz AFADQLSVWJUDHJ-CYBMUJFWSA-N 1 2 384.458 1.122 50 5 GDBALO COCCNc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012527749 570832183 /nfs/dbraw/zinc/83/21/83/570832183.db2.gz QHSDJRHJJHLGBX-UHFFFAOYSA-N 1 2 380.445 1.494 50 5 GDBALO Cc1noc(C)c1C[NH+]1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000032911786 570914913 /nfs/dbraw/zinc/91/49/13/570914913.db2.gz GOUFCVZIBITWSJ-UHFFFAOYSA-N 1 2 384.396 1.530 50 5 GDBALO CCOC(=O)CSc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020664115 210356265 /nfs/dbraw/zinc/35/62/65/210356265.db2.gz KNIYGWAZRXNJOJ-UHFFFAOYSA-N 1 2 397.453 1.312 50 5 GDBALO COc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000020757276 210361719 /nfs/dbraw/zinc/36/17/19/210361719.db2.gz RTKXEADWBVLDSL-UHFFFAOYSA-N 1 2 375.389 1.276 50 5 GDBALO O=C(NCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12 ZINC000035894403 570474307 /nfs/dbraw/zinc/47/43/07/570474307.db2.gz SUPCIWKDYGLFAR-IEBWSBKVSA-N 1 2 388.468 1.574 50 5 GDBALO COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1cn2ccccc2[nH+]1 ZINC000024471737 570874474 /nfs/dbraw/zinc/87/44/74/570874474.db2.gz HTDFCLUKRZOIDK-UHFFFAOYSA-N 1 2 376.394 1.772 50 5 GDBALO CCNC(=O)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000035306489 570319684 /nfs/dbraw/zinc/31/96/84/570319684.db2.gz XLXLYESBNRBBDO-UHFFFAOYSA-N 1 2 386.412 1.111 50 5 GDBALO COc1nonc1OCC[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000057255068 132450073 /nfs/dbraw/zinc/45/00/73/132450073.db2.gz KACAPALGWHNPND-UHFFFAOYSA-N 1 2 383.792 1.841 50 5 GDBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCC[NH+]1CCOCC1 ZINC000025499610 570756046 /nfs/dbraw/zinc/75/60/46/570756046.db2.gz LUGDFHVDFSNCCL-UHFFFAOYSA-N 1 2 398.485 1.514 50 5 GDBALO NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccsc2)CC1 ZINC000015143435 530561857 /nfs/dbraw/zinc/56/18/57/530561857.db2.gz CTOFSOWOIZMJGI-UHFFFAOYSA-N 1 2 382.467 1.626 50 5 GDBALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000012137687 221157501 /nfs/dbraw/zinc/15/75/01/221157501.db2.gz SPYNOVRIAQNXQH-UHFFFAOYSA-N 1 2 398.419 2.000 50 5 GDBALO O=C(C[N@@H+]1CCC[C@H](N2CCNC2=O)C1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000058107829 222039994 /nfs/dbraw/zinc/03/99/94/222039994.db2.gz QRXUCSZKUSDNRP-LBPRGKRZSA-N 1 2 381.820 1.676 50 5 GDBALO O=C(C[N@H+]1CCC[C@H](N2CCNC2=O)C1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000058107829 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/nfs/dbraw/zinc/36/67/77/221366777.db2.gz PRODOLANEOQDFL-FTXHTYHOSA-N 1 2 391.424 1.073 50 5 GDBALO Cn1ccnc1Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000034859763 570803943 /nfs/dbraw/zinc/80/39/43/570803943.db2.gz NWHJWLORFXGXIU-UHFFFAOYSA-N 1 2 397.482 1.416 50 5 GDBALO C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)CC1 ZINC000036185934 517946919 /nfs/dbraw/zinc/94/69/19/517946919.db2.gz KHOQMUDZNVBMAR-UHFFFAOYSA-N 1 2 382.486 1.911 50 5 GDBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC[C@@H](O)C[NH+]1CCOCC1 ZINC000032829099 570842615 /nfs/dbraw/zinc/84/26/15/570842615.db2.gz ZFDFFUHBLUQFFO-SNVBAGLBSA-N 1 2 394.306 1.627 50 5 GDBALO O=[N+]([O-])c1c2nonc2c(N2CCN(c3cccc[nH+]3)CC2)cc1NCCCO ZINC000020664771 221506507 /nfs/dbraw/zinc/50/65/07/221506507.db2.gz BWAVTFHHFGROLB-UHFFFAOYSA-N 1 2 399.411 1.647 50 5 GDBALO O=C(COc1ccc2c(c1)oc(=O)c1ccccc21)NCC[NH+]1CCOCC1 ZINC000020547698 570267155 /nfs/dbraw/zinc/26/71/55/570267155.db2.gz QWBZTVXONDRURF-UHFFFAOYSA-N 1 2 382.416 1.773 50 5 GDBALO O=[N+]([O-])c1c2nonc2c(N2CCN(c3cccc[nH+]3)CC2)cc1NCCO ZINC000008661938 221048478 /nfs/dbraw/zinc/04/84/78/221048478.db2.gz XJTSLLPGVWHUHB-UHFFFAOYSA-N 1 2 385.384 1.257 50 5 GDBALO O=C([C@@H]1CCC[N@@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1)N1CCOCC1 ZINC000012945185 221248904 /nfs/dbraw/zinc/24/89/04/221248904.db2.gz ZYEVEPLBKSPZSQ-CYBMUJFWSA-N 1 2 390.396 1.031 50 5 GDBALO O=C([C@@H]1CCC[N@H+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C1)N1CCOCC1 ZINC000012945185 221248908 /nfs/dbraw/zinc/24/89/08/221248908.db2.gz ZYEVEPLBKSPZSQ-CYBMUJFWSA-N 1 2 390.396 1.031 50 5 GDBALO CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000035870252 570468422 /nfs/dbraw/zinc/46/84/22/570468422.db2.gz UVUZVZMNYPIFSJ-FUHWJXTLSA-N 1 2 381.436 1.993 50 5 GDBALO O=C(c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000004660428 570810107 /nfs/dbraw/zinc/81/01/07/570810107.db2.gz JZZNANNUDBVWOR-UHFFFAOYSA-N 1 2 397.435 1.789 50 5 GDBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NC(=O)NC1CC1 ZINC000036386088 570656795 /nfs/dbraw/zinc/65/67/95/570656795.db2.gz AATZARRNJJYKKG-UHFFFAOYSA-N 1 2 398.423 1.253 50 5 GDBALO COc1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1[N+](=O)[O-] ZINC000036056542 570560232 /nfs/dbraw/zinc/56/02/32/570560232.db2.gz MDALPVUFWAFHGF-UHFFFAOYSA-N 1 2 378.410 1.509 50 5 GDBALO CC1CCN(c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CC1 ZINC000034864535 570803901 /nfs/dbraw/zinc/80/39/01/570803901.db2.gz PJENCGGMXHCTMN-UHFFFAOYSA-N 1 2 382.486 1.767 50 5 GDBALO C[C@@H]1C[NH+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C[C@@H](C)O1 ZINC000032871926 570873621 /nfs/dbraw/zinc/87/36/21/570873621.db2.gz MUDGIZTYKZASBR-VXGBXAGGSA-N 1 2 386.474 1.542 50 5 GDBALO CC(C)[C@H](CNc1sc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000078809048 530807462 /nfs/dbraw/zinc/80/74/62/530807462.db2.gz KZPBRPXQCUQMMH-NSHDSACASA-N 1 2 378.476 1.072 50 5 GDBALO 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