smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247339847 231041170 /nfs/dbraw/zinc/04/11/70/231041170.db2.gz RXNOHIQAEWJFEK-TVFCKZIOSA-N 1 2 389.367 2.076 50 5 GEBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247339847 231041172 /nfs/dbraw/zinc/04/11/72/231041172.db2.gz RXNOHIQAEWJFEK-TVFCKZIOSA-N 1 2 389.367 2.076 50 5 GEBALO O=C(Nc1ccccc1C(=O)NCCCn1cc[nH+]c1)c1ccc([N+](=O)[O-])o1 ZINC000002162739 203929224 /nfs/dbraw/zinc/92/92/24/203929224.db2.gz BAIAELTVVAFGNW-UHFFFAOYSA-N 1 2 383.364 2.457 50 5 GEBALO Cc1nn(CC(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(F)c2)c(C)c1[N+](=O)[O-] ZINC000009154131 204301323 /nfs/dbraw/zinc/30/13/23/204301323.db2.gz JCYOGDXXZSYSQC-MRXNPFEDSA-N 1 2 386.387 2.187 50 5 GEBALO COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000058213499 205169024 /nfs/dbraw/zinc/16/90/24/205169024.db2.gz XDGHQVLJWMVLLV-UHFFFAOYSA-N 1 2 376.394 2.038 50 5 GEBALO O=C1COc2cc([N+](=O)[O-])c(NC[C@@H](c3ccccc3)[NH+]3CCOCC3)cc2N1 ZINC000079096323 205381031 /nfs/dbraw/zinc/38/10/31/205381031.db2.gz DHJXQXSINVKWOD-SFHVURJKSA-N 1 2 398.419 2.411 50 5 GEBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000100054524 136189041 /nfs/dbraw/zinc/18/90/41/136189041.db2.gz JQMCHYJYMGQMFV-GOSISDBHSA-N 1 2 398.394 2.188 50 5 GEBALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000027342319 570994355 /nfs/dbraw/zinc/99/43/55/570994355.db2.gz YXOMMVKCOZGRCL-UHFFFAOYSA-N 1 2 382.420 2.012 50 5 GEBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024302572 204820699 /nfs/dbraw/zinc/82/06/99/204820699.db2.gz VCSUUZKTOOWUCX-UHFFFAOYSA-N 1 2 397.431 2.496 50 5 GEBALO O=C(CSc1ccc([N+](=O)[O-])cc1)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000029347254 204890427 /nfs/dbraw/zinc/89/04/27/204890427.db2.gz IJCDMBKSIDDRQT-KRWDZBQOSA-N 1 2 397.522 2.011 50 5 GEBALO C[C@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H](C)[NH+]1CCOCC1 ZINC000078510626 205373867 /nfs/dbraw/zinc/37/38/67/205373867.db2.gz PFOKSONANWGVLP-GJZGRUSLSA-N 1 2 376.457 2.034 50 5 GEBALO O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011027280 136199457 /nfs/dbraw/zinc/19/94/57/136199457.db2.gz RTKINPKPVOOICO-UHFFFAOYSA-N 1 2 398.448 2.307 50 5 GEBALO COc1cc(C[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC(F)F ZINC000023804894 570332711 /nfs/dbraw/zinc/33/27/11/570332711.db2.gz OHSKPEIFMDUBHY-UHFFFAOYSA-N 1 2 395.366 2.317 50 5 GEBALO COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023018161 570800697 /nfs/dbraw/zinc/80/06/97/570800697.db2.gz XNILYKIAVYUHOC-QGZVFWFLSA-N 1 2 385.420 2.234 50 5 GEBALO COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023018161 570800701 /nfs/dbraw/zinc/80/07/01/570800701.db2.gz XNILYKIAVYUHOC-QGZVFWFLSA-N 1 2 385.420 2.234 50 5 GEBALO C[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H](C)[NH+]1CCOCC1 ZINC000078510633 205374625 /nfs/dbraw/zinc/37/46/25/205374625.db2.gz PFOKSONANWGVLP-CABCVRRESA-N 1 2 376.457 2.034 50 5 GEBALO CNc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1[N+](=O)[O-] ZINC000024258641 570484556 /nfs/dbraw/zinc/48/45/56/570484556.db2.gz ODSAILPMIWDOGT-GOSISDBHSA-N 1 2 384.436 2.440 50 5 GEBALO CCCNC(=O)c1coc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034678142 570678858 /nfs/dbraw/zinc/67/88/58/570678858.db2.gz XOTAQCRKTGVUGG-UHFFFAOYSA-N 1 2 387.440 2.040 50 5 GEBALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1 ZINC000006051360 204162269 /nfs/dbraw/zinc/16/22/69/204162269.db2.gz ISCBJAZOHTVISS-ZDUSSCGKSA-N 1 2 379.413 2.125 50 5 GEBALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1 ZINC000006051360 204162273 /nfs/dbraw/zinc/16/22/73/204162273.db2.gz ISCBJAZOHTVISS-ZDUSSCGKSA-N 1 2 379.413 2.125 50 5 GEBALO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C3Cc4ccccc4C3)CC2)cc1 ZINC000054991785 205141477 /nfs/dbraw/zinc/14/14/77/205141477.db2.gz UFOYOTSMGAECMJ-UHFFFAOYSA-N 1 2 387.461 2.069 50 5 GEBALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000032431249 206089502 /nfs/dbraw/zinc/08/95/02/206089502.db2.gz QNJNDCQBTFMUJR-UHFFFAOYSA-N 1 2 382.420 2.164 50 5 GEBALO O=C(NC1CC1)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000032935592 206097022 /nfs/dbraw/zinc/09/70/22/206097022.db2.gz JGBZNKRPVAQRDA-UHFFFAOYSA-N 1 2 381.436 2.204 50 5 GEBALO COc1ccc([N+](=O)[O-])c(N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 ZINC000170624567 136199090 /nfs/dbraw/zinc/19/90/90/136199090.db2.gz VWUOFRXFQFOYSS-HOTGVXAUSA-N 1 2 390.484 2.230 50 5 GEBALO COc1ccc([N+](=O)[O-])c(N2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 ZINC000170624568 136199131 /nfs/dbraw/zinc/19/91/31/136199131.db2.gz VWUOFRXFQFOYSS-HZPDHXFCSA-N 1 2 390.484 2.230 50 5 GEBALO Cc1nn(Cc2cccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)c2)c(C)c1[N+](=O)[O-] ZINC000017079453 570926586 /nfs/dbraw/zinc/92/65/86/570926586.db2.gz XMNGRACMEQJNRF-UHFFFAOYSA-N 1 2 389.379 2.437 50 5 GEBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCNc1cccc[nH+]1 ZINC000005701526 204147587 /nfs/dbraw/zinc/14/75/87/204147587.db2.gz ZKESAYAERHQBIA-UHFFFAOYSA-N 1 2 391.453 2.298 50 5 GEBALO CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036255918 205009474 /nfs/dbraw/zinc/00/94/74/205009474.db2.gz VVXNPWULCKPBAI-SFHVURJKSA-N 1 2 388.468 2.048 50 5 GEBALO COc1ccc([N+](=O)[O-])c(N2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000170624565 136199100 /nfs/dbraw/zinc/19/91/00/136199100.db2.gz VWUOFRXFQFOYSS-IYBDPMFKSA-N 1 2 390.484 2.230 50 5 GEBALO CCC[NH+]1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008427985 534932406 /nfs/dbraw/zinc/93/24/06/534932406.db2.gz QYOGRNCUDDIZCL-UHFFFAOYSA-N 1 2 381.376 2.420 50 5 GEBALO O=C1OCCN1CC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012537143 570836748 /nfs/dbraw/zinc/83/67/48/570836748.db2.gz SQZYOUBJBWJLJH-UHFFFAOYSA-N 1 2 388.346 2.188 50 5 GEBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000004955474 204096175 /nfs/dbraw/zinc/09/61/75/204096175.db2.gz RXNOHIQAEWJFEK-MHORFTMASA-N 1 2 389.367 2.076 50 5 GEBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000004955474 204096178 /nfs/dbraw/zinc/09/61/78/204096178.db2.gz RXNOHIQAEWJFEK-MHORFTMASA-N 1 2 389.367 2.076 50 5 GEBALO Cc1nn(CC(=O)N[C@H](c2[nH+]ccn2C)c2cccc(F)c2)c(C)c1[N+](=O)[O-] ZINC000009154130 204301469 /nfs/dbraw/zinc/30/14/69/204301469.db2.gz JCYOGDXXZSYSQC-INIZCTEOSA-N 1 2 386.387 2.187 50 5 GEBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000032638540 206091400 /nfs/dbraw/zinc/09/14/00/206091400.db2.gz KMVHCTDDAHWLFB-UHFFFAOYSA-N 1 2 396.875 2.265 50 5 GEBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000032638540 206091406 /nfs/dbraw/zinc/09/14/06/206091406.db2.gz KMVHCTDDAHWLFB-UHFFFAOYSA-N 1 2 396.875 2.265 50 5 GEBALO Cc1ccnc(N2CC[NH+]([C@H]3CCN(c4ccccc4)C3=O)CC2)c1[N+](=O)[O-] ZINC000170627321 136199160 /nfs/dbraw/zinc/19/91/60/136199160.db2.gz DQFHJXDXLHEBGQ-KRWDZBQOSA-N 1 2 381.436 2.226 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000035593257 570399170 /nfs/dbraw/zinc/39/91/70/570399170.db2.gz MKHDDNQQYNSEBV-UHFFFAOYSA-N 1 2 382.486 2.276 50 5 GEBALO CNS(=O)(=O)c1ccc(NCCc2[nH]c3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000007128791 570800137 /nfs/dbraw/zinc/80/01/37/570800137.db2.gz LXXHAVFMNBWBIS-UHFFFAOYSA-N 1 2 375.410 2.034 50 5 GEBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579791 570876655 /nfs/dbraw/zinc/87/66/55/570876655.db2.gz YINTUDVZFZSSMR-INIZCTEOSA-N 1 2 387.421 2.177 50 5 GEBALO Cc1ccc(NC(=O)C(=O)N2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000023105419 570904512 /nfs/dbraw/zinc/90/45/12/570904512.db2.gz JRGIPYJDBGYTFE-UHFFFAOYSA-N 1 2 382.420 2.186 50 5 GEBALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000030297608 206073293 /nfs/dbraw/zinc/07/32/93/206073293.db2.gz CONWKWGARXKLKC-UHFFFAOYSA-N 1 2 393.407 2.101 50 5 GEBALO COC(=O)c1cccn2cc(C[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc12 ZINC000097550216 136188282 /nfs/dbraw/zinc/18/82/82/136188282.db2.gz YMZWEOGMKIHKLA-UHFFFAOYSA-N 1 2 395.419 2.351 50 5 GEBALO CC(C)c1ccc(C[NH+]2CCN(C(=O)c3cc([N+](=O)[O-])c[nH]c3=O)CC2)cc1 ZINC000022019065 570777355 /nfs/dbraw/zinc/77/73/55/570777355.db2.gz DKVYMKYOYYHVDS-UHFFFAOYSA-N 1 2 384.436 2.365 50 5 GEBALO COc1ccccc1[C@@H](NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1[nH+]ccn1C ZINC000053342390 205134305 /nfs/dbraw/zinc/13/43/05/205134305.db2.gz NACZBHYZFGDDSF-QGZVFWFLSA-N 1 2 398.423 2.056 50 5 GEBALO O=C1C[C@@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100118563 136188979 /nfs/dbraw/zinc/18/89/79/136188979.db2.gz JYKXFSBTXNUXQK-GOSISDBHSA-N 1 2 380.404 2.049 50 5 GEBALO CC(C)(C)OC(=O)NC1CC[NH+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1 ZINC000048288015 570228103 /nfs/dbraw/zinc/22/81/03/570228103.db2.gz VXSRPELZRGHTBR-UHFFFAOYSA-N 1 2 392.412 2.449 50 5 GEBALO O=[N+]([O-])c1ccc2c(cnn2CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000023381989 570322616 /nfs/dbraw/zinc/32/26/16/570322616.db2.gz JDPJXZSVWKXCTP-UHFFFAOYSA-N 1 2 395.419 2.449 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000036186026 570563022 /nfs/dbraw/zinc/56/30/22/570563022.db2.gz FVWGCVZDVRQSKO-UHFFFAOYSA-N 1 2 377.422 2.323 50 5 GEBALO O=C(COc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000034941181 206320245 /nfs/dbraw/zinc/32/02/45/206320245.db2.gz HVBXDKMXLRGFCS-UHFFFAOYSA-N 1 2 399.403 2.047 50 5 GEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H]([N@@H+]2CCc3ccccc3C2)C1=O ZINC000018323379 207097786 /nfs/dbraw/zinc/09/77/86/207097786.db2.gz SIIISWHSSICDMD-QGZVFWFLSA-N 1 2 381.388 2.294 50 5 GEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H]([N@H+]2CCc3ccccc3C2)C1=O ZINC000018323379 207097790 /nfs/dbraw/zinc/09/77/90/207097790.db2.gz SIIISWHSSICDMD-QGZVFWFLSA-N 1 2 381.388 2.294 50 5 GEBALO Cc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000019313411 207114854 /nfs/dbraw/zinc/11/48/54/207114854.db2.gz HKYZPMZYLJOFBA-LJQANCHMSA-N 1 2 394.431 2.357 50 5 GEBALO O=C(Cc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019865821 207168489 /nfs/dbraw/zinc/16/84/89/207168489.db2.gz SUUUPCNXIRIUBW-UHFFFAOYSA-N 1 2 383.404 2.210 50 5 GEBALO CC[NH+]1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 ZINC000020516242 207201418 /nfs/dbraw/zinc/20/14/18/207201418.db2.gz YSQIIYVKVVWRQY-UHFFFAOYSA-N 1 2 387.484 2.494 50 5 GEBALO COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000022148051 207248662 /nfs/dbraw/zinc/24/86/62/207248662.db2.gz XDTXCOCSCNBTGJ-UHFFFAOYSA-N 1 2 391.449 2.110 50 5 GEBALO CNc1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000024209088 207289494 /nfs/dbraw/zinc/28/94/94/207289494.db2.gz HGTKSJFNSFCMET-UHFFFAOYSA-N 1 2 384.436 2.399 50 5 GEBALO CCCNC(=O)c1coc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034678143 570678847 /nfs/dbraw/zinc/67/88/47/570678847.db2.gz ZAEUFNBTEKIVTA-UHFFFAOYSA-N 1 2 387.440 2.040 50 5 GEBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032902374 570898374 /nfs/dbraw/zinc/89/83/74/570898374.db2.gz CMRBLECLWFIRIR-QGZVFWFLSA-N 1 2 384.436 2.267 50 5 GEBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032902374 570898377 /nfs/dbraw/zinc/89/83/77/570898377.db2.gz CMRBLECLWFIRIR-QGZVFWFLSA-N 1 2 384.436 2.267 50 5 GEBALO O=C(Cc1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000034870209 206311124 /nfs/dbraw/zinc/31/11/24/206311124.db2.gz DTLLUAOUZLJBPW-UHFFFAOYSA-N 1 2 381.432 2.417 50 5 GEBALO O=C1C[C@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000018276412 207098069 /nfs/dbraw/zinc/09/80/69/207098069.db2.gz JYKXFSBTXNUXQK-SFHVURJKSA-N 1 2 380.404 2.049 50 5 GEBALO Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000019842634 207166328 /nfs/dbraw/zinc/16/63/28/207166328.db2.gz DZVUQQFETFIWIS-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000100118608 136188940 /nfs/dbraw/zinc/18/89/40/136188940.db2.gz FYZOBQJTIOSYPH-SFHVURJKSA-N 1 2 398.394 2.188 50 5 GEBALO Cc1ccnc(N2CC[NH+]([C@@H]3CCN(c4ccccc4)C3=O)CC2)c1[N+](=O)[O-] ZINC000170627319 136199156 /nfs/dbraw/zinc/19/91/56/136199156.db2.gz DQFHJXDXLHEBGQ-QGZVFWFLSA-N 1 2 381.436 2.226 50 5 GEBALO COCCCNC(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000004660417 570810187 /nfs/dbraw/zinc/81/01/87/570810187.db2.gz QCKJLLHCJAOYBG-UHFFFAOYSA-N 1 2 399.451 2.083 50 5 GEBALO CCN(CC)C(=O)C[N@@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000031661574 570819316 /nfs/dbraw/zinc/81/93/16/570819316.db2.gz JSAKMXZXNQEWCW-UHFFFAOYSA-N 1 2 377.445 2.003 50 5 GEBALO CCN(CC)C(=O)C[N@H+]1CCCN(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000031661574 570819319 /nfs/dbraw/zinc/81/93/19/570819319.db2.gz JSAKMXZXNQEWCW-UHFFFAOYSA-N 1 2 377.445 2.003 50 5 GEBALO O=C(C[NH+]1CCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1)N1CCCCC1 ZINC000042109766 570886051 /nfs/dbraw/zinc/88/60/51/570886051.db2.gz ARYWBSCNMWTGCK-UHFFFAOYSA-N 1 2 383.452 2.278 50 5 GEBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032902375 570898384 /nfs/dbraw/zinc/89/83/84/570898384.db2.gz CMRBLECLWFIRIR-KRWDZBQOSA-N 1 2 384.436 2.267 50 5 GEBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032902375 570898389 /nfs/dbraw/zinc/89/83/89/570898389.db2.gz CMRBLECLWFIRIR-KRWDZBQOSA-N 1 2 384.436 2.267 50 5 GEBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000019335357 207116296 /nfs/dbraw/zinc/11/62/96/207116296.db2.gz JQMCHYJYMGQMFV-SFHVURJKSA-N 1 2 398.394 2.188 50 5 GEBALO Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000020367283 207189901 /nfs/dbraw/zinc/18/99/01/207189901.db2.gz VGMUALBPUOKLMR-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc21)C(=O)NCC[NH+]1CCOCC1 ZINC000020533593 207201034 /nfs/dbraw/zinc/20/10/34/207201034.db2.gz GULULMCVHQVXGN-OAHLLOKOSA-N 1 2 396.443 2.162 50 5 GEBALO O=C(CC[NH+]1CCN(C(=O)c2cccs2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000024674202 207293812 /nfs/dbraw/zinc/29/38/12/207293812.db2.gz FYTBQIDPPCGMRO-UHFFFAOYSA-N 1 2 388.449 2.443 50 5 GEBALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] ZINC000019866211 207169036 /nfs/dbraw/zinc/16/90/36/207169036.db2.gz LJVAGNJSHJCBLC-UHFFFAOYSA-N 1 2 399.403 2.290 50 5 GEBALO CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024379517 207289993 /nfs/dbraw/zinc/28/99/93/207289993.db2.gz YPGDDPJDAOGACM-UHFFFAOYSA-N 1 2 398.463 2.423 50 5 GEBALO COc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1[N+](=O)[O-] ZINC000024300327 207290878 /nfs/dbraw/zinc/29/08/78/207290878.db2.gz XURXNEBXNCMQHS-UHFFFAOYSA-N 1 2 397.431 2.496 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)CC1 ZINC000035593233 570399245 /nfs/dbraw/zinc/39/92/45/570399245.db2.gz XQCIZOJSYQQJJI-UHFFFAOYSA-N 1 2 396.494 2.205 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(C3CC3)C3CC3)c([N+](=O)[O-])c2)CC1 ZINC000012557633 570859985 /nfs/dbraw/zinc/85/99/85/570859985.db2.gz AXYRULKTDIQKFH-UHFFFAOYSA-N 1 2 394.497 2.131 50 5 GEBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247339836 231041192 /nfs/dbraw/zinc/04/11/92/231041192.db2.gz RXNOHIQAEWJFEK-BRSBDYLESA-N 1 2 389.367 2.076 50 5 GEBALO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247339836 231041196 /nfs/dbraw/zinc/04/11/96/231041196.db2.gz RXNOHIQAEWJFEK-BRSBDYLESA-N 1 2 389.367 2.076 50 5 GEBALO Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000019842600 207166670 /nfs/dbraw/zinc/16/66/70/207166670.db2.gz VFQVYFSAUIXSAF-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO COc1ccc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1[N+](=O)[O-] ZINC000024293345 207290944 /nfs/dbraw/zinc/29/09/44/207290944.db2.gz SSZJBMVRLANVEI-KRWDZBQOSA-N 1 2 385.420 2.234 50 5 GEBALO COc1ccc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1[N+](=O)[O-] ZINC000024293345 207290948 /nfs/dbraw/zinc/29/09/48/207290948.db2.gz SSZJBMVRLANVEI-KRWDZBQOSA-N 1 2 385.420 2.234 50 5 GEBALO C[C@H]([C@H](C)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[NH+]1CCOCC1 ZINC000078510614 208064230 /nfs/dbraw/zinc/06/42/30/208064230.db2.gz PFOKSONANWGVLP-LSDHHAIUSA-N 1 2 376.457 2.034 50 5 GEBALO O=[N+]([O-])c1ccccc1CS(=O)(=O)NCc1ccc(N2CCCC2)[nH+]c1 ZINC000079108378 208072412 /nfs/dbraw/zinc/07/24/12/208072412.db2.gz UIAYADXBTUOFTK-UHFFFAOYSA-N 1 2 376.438 2.210 50 5 GEBALO O=C1COc2cc([N+](=O)[O-])c(NC[C@H](c3ccccc3)[NH+]3CCOCC3)cc2N1 ZINC000079096321 208073942 /nfs/dbraw/zinc/07/39/42/208073942.db2.gz DHJXQXSINVKWOD-GOSISDBHSA-N 1 2 398.419 2.411 50 5 GEBALO Cc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000100313635 136189181 /nfs/dbraw/zinc/18/91/81/136189181.db2.gz HKYZPMZYLJOFBA-IBGZPJMESA-N 1 2 394.431 2.357 50 5 GEBALO O=C(c1ccc2nc3ccccc3c(=O)n2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000006815711 136195218 /nfs/dbraw/zinc/19/52/18/136195218.db2.gz CRIJLWZCBXEVQO-UHFFFAOYSA-N 1 2 385.427 2.205 50 5 GEBALO Cc1cc(N2CCOC[C@H]2c2ncnn2C)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000253419455 570482738 /nfs/dbraw/zinc/48/27/38/570482738.db2.gz SMWJZMJPEJEISX-HNNXBMFYSA-N 1 2 381.396 2.067 50 5 GEBALO CCN(CC)S(=O)(=O)c1ccc(NCCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000005268062 570536645 /nfs/dbraw/zinc/53/66/45/570536645.db2.gz BLEDHDYSWIESCI-UHFFFAOYSA-N 1 2 381.458 2.324 50 5 GEBALO COc1cccc(OCC[NH2+][C@@H]2CN(C)CCN2c2ccc([N+](=O)[O-])cc2)c1 ZINC000096558261 570759244 /nfs/dbraw/zinc/75/92/44/570759244.db2.gz YHMFFUUNYIQESP-FQEVSTJZSA-N 1 2 386.452 2.350 50 5 GEBALO CS(=O)(=O)c1ccc(NCc2ccc(C[NH+]3CCOCC3)o2)c([N+](=O)[O-])c1 ZINC000170595664 570853478 /nfs/dbraw/zinc/85/34/78/570853478.db2.gz ZYZMWMXIISJWGS-UHFFFAOYSA-N 1 2 395.437 2.036 50 5 GEBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1 ZINC000012579796 570876671 /nfs/dbraw/zinc/87/66/71/570876671.db2.gz YINTUDVZFZSSMR-MRXNPFEDSA-N 1 2 387.421 2.177 50 5 GEBALO Nc1nc(NCC[NH+]2CCOCC2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-] ZINC000020292358 207187156 /nfs/dbraw/zinc/18/71/56/207187156.db2.gz AJOMJWROPRWXKO-UHFFFAOYSA-N 1 2 393.835 2.108 50 5 GEBALO C[NH+]1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1 ZINC000004954691 570380499 /nfs/dbraw/zinc/38/04/99/570380499.db2.gz KXNCGGOLFIEZLO-UHFFFAOYSA-N 1 2 382.420 2.012 50 5 GEBALO C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c(O)cc1N ZINC000170597830 570856024 /nfs/dbraw/zinc/85/60/24/570856024.db2.gz OWSWVVPLWBGNJU-UHFFFAOYSA-N 1 2 376.388 2.226 50 5 GEBALO Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000019210298 207106087 /nfs/dbraw/zinc/10/60/87/207106087.db2.gz RRNJNXSPXAEYHV-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO COC(=O)c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 ZINC000019770615 207160848 /nfs/dbraw/zinc/16/08/48/207160848.db2.gz DKHRGHHQCVXBGK-UHFFFAOYSA-N 1 2 383.404 2.339 50 5 GEBALO CNc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1[N+](=O)[O-] ZINC000024258637 207288976 /nfs/dbraw/zinc/28/89/76/207288976.db2.gz ODSAILPMIWDOGT-SFHVURJKSA-N 1 2 384.436 2.440 50 5 GEBALO O=C(c1ccc(Cl)cc1F)N1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000078993080 208068556 /nfs/dbraw/zinc/06/85/56/208068556.db2.gz BZQDPSYGSDPWBW-UHFFFAOYSA-N 1 2 381.795 2.042 50 5 GEBALO COc1ccc(S(=O)(=O)NCc2cccc(-c3[nH]cc[nH+]3)c2)c([N+](=O)[O-])c1 ZINC000096008952 208253663 /nfs/dbraw/zinc/25/36/63/208253663.db2.gz UKVBZZYNKMIRIX-UHFFFAOYSA-N 1 2 388.405 2.472 50 5 GEBALO O=[N+]([O-])c1cnc(N[C@H](C[NH+]2CCOCC2)c2ccccc2)nc1NC1CC1 ZINC000012930003 570298281 /nfs/dbraw/zinc/29/82/81/570298281.db2.gz TYHYSZKJCPCIPB-MRXNPFEDSA-N 1 2 384.440 2.445 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000036447615 570709853 /nfs/dbraw/zinc/70/98/53/570709853.db2.gz OPDBHQQWAKWEFA-UHFFFAOYSA-N 1 2 390.465 2.143 50 5 GEBALO NS(=O)(=O)c1ccc(Nc2ccc(N3CCCCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000012509848 206905182 /nfs/dbraw/zinc/90/51/82/206905182.db2.gz PXLOLSRSNJENRL-UHFFFAOYSA-N 1 2 377.426 2.371 50 5 GEBALO COc1ccc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1[N+](=O)[O-] ZINC000024293341 207290041 /nfs/dbraw/zinc/29/00/41/207290041.db2.gz SSZJBMVRLANVEI-QGZVFWFLSA-N 1 2 385.420 2.234 50 5 GEBALO COc1ccc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1[N+](=O)[O-] ZINC000024293341 207290046 /nfs/dbraw/zinc/29/00/46/207290046.db2.gz SSZJBMVRLANVEI-QGZVFWFLSA-N 1 2 385.420 2.234 50 5 GEBALO C[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@@H](C)[NH+]1CCOCC1 ZINC000078510620 208063017 /nfs/dbraw/zinc/06/30/17/208063017.db2.gz PFOKSONANWGVLP-HUUCEWRRSA-N 1 2 376.457 2.034 50 5 GEBALO O=C1CCC(O)=C1C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000226757481 136192704 /nfs/dbraw/zinc/19/27/04/136192704.db2.gz NAULLQWMHLKZAZ-UHFFFAOYSA-N 1 2 385.342 2.284 50 5 GEBALO C[N@@H+]1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1 ZINC000048332435 523914800 /nfs/dbraw/zinc/91/48/00/523914800.db2.gz VVYRRVDAEZOWTG-SFHVURJKSA-N 1 2 375.450 2.413 50 5 GEBALO C[N@H+]1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1 ZINC000048332435 523914804 /nfs/dbraw/zinc/91/48/04/523914804.db2.gz VVYRRVDAEZOWTG-SFHVURJKSA-N 1 2 375.450 2.413 50 5 GEBALO CCCCC(=O)NC1CC[NH+](Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1 ZINC000048279247 570230777 /nfs/dbraw/zinc/23/07/77/570230777.db2.gz KHBFUKRHWFJTII-UHFFFAOYSA-N 1 2 376.413 2.231 50 5 GEBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ncc(Br)cn3)CC2)cc1 ZINC000046065138 571018454 /nfs/dbraw/zinc/01/84/54/571018454.db2.gz BEPSSZGERYDKCA-UHFFFAOYSA-N 1 2 378.230 2.470 50 5 GEBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019626779 210276839 /nfs/dbraw/zinc/27/68/39/210276839.db2.gz YTHVWOLAUMWYCX-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO CCc1ccccc1NC(=O)C[N@H+](C)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000032843142 570851481 /nfs/dbraw/zinc/85/14/81/570851481.db2.gz TZIDIXLPIJKABL-KRWDZBQOSA-N 1 2 387.436 2.467 50 5 GEBALO CCc1ccccc1NC(=O)C[N@@H+](C)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000032843142 570851482 /nfs/dbraw/zinc/85/14/82/570851482.db2.gz TZIDIXLPIJKABL-KRWDZBQOSA-N 1 2 387.436 2.467 50 5 GEBALO Cc1cc(N2CCN(C(=O)c3ccc(O)cc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000170595746 570853533 /nfs/dbraw/zinc/85/35/33/570853533.db2.gz FSOYNSTVRWBLID-UHFFFAOYSA-N 1 2 385.424 2.485 50 5 GEBALO C[N@@H+]1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1 ZINC000229756597 209186655 /nfs/dbraw/zinc/18/66/55/209186655.db2.gz VVYRRVDAEZOWTG-GOSISDBHSA-N 1 2 375.450 2.413 50 5 GEBALO C[N@H+]1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1 ZINC000229756597 209186661 /nfs/dbraw/zinc/18/66/61/209186661.db2.gz VVYRRVDAEZOWTG-GOSISDBHSA-N 1 2 375.450 2.413 50 5 GEBALO COc1ccc(OCC(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000019889248 210304299 /nfs/dbraw/zinc/30/42/99/210304299.db2.gz QSTVLSZJEZNHCP-UHFFFAOYSA-N 1 2 385.420 2.327 50 5 GEBALO CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024642993 570276820 /nfs/dbraw/zinc/27/68/20/570276820.db2.gz SRRDUJZBGLZMRI-UHFFFAOYSA-N 1 2 384.436 2.399 50 5 GEBALO O=C(c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004875976 570353028 /nfs/dbraw/zinc/35/30/28/570353028.db2.gz BHTHOYITXYVVAN-UHFFFAOYSA-N 1 2 378.392 2.342 50 5 GEBALO CNS(=O)(=O)c1ccc(Nc2ccc(N3CCCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000012509309 570824079 /nfs/dbraw/zinc/82/40/79/570824079.db2.gz RFYIOEHIFRTFPN-UHFFFAOYSA-N 1 2 377.426 2.242 50 5 GEBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[N@@H+]1CCc2ccccc2C1 ZINC000045713300 570995146 /nfs/dbraw/zinc/99/51/46/570995146.db2.gz ZPALELRCFWPHTA-UHFFFAOYSA-N 1 2 375.450 2.240 50 5 GEBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[N@H+]1CCc2ccccc2C1 ZINC000045713300 570995148 /nfs/dbraw/zinc/99/51/48/570995148.db2.gz ZPALELRCFWPHTA-UHFFFAOYSA-N 1 2 375.450 2.240 50 5 GEBALO O=C(Cn1ccc2c1cccc2[N+](=O)[O-])N1CC[NH+](CCc2ccccn2)CC1 ZINC000096223780 211319305 /nfs/dbraw/zinc/31/93/05/211319305.db2.gz IDZZIUKZPVYJSU-UHFFFAOYSA-N 1 2 393.447 2.331 50 5 GEBALO Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000020613949 210352501 /nfs/dbraw/zinc/35/25/01/210352501.db2.gz NNWKKQIJHAQLBC-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO O=c1[nH]nc(-c2ccc(NCC[NH+]3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000019928831 210308765 /nfs/dbraw/zinc/30/87/65/210308765.db2.gz KQSJFPAGAZESIL-UHFFFAOYSA-N 1 2 395.419 2.242 50 5 GEBALO Cc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000019889459 210304541 /nfs/dbraw/zinc/30/45/41/210304541.db2.gz KSMHULRIJRMLOP-IBGZPJMESA-N 1 2 394.431 2.357 50 5 GEBALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000011115289 221110828 /nfs/dbraw/zinc/11/08/28/221110828.db2.gz XGSNGIQPVNNVLV-UHFFFAOYSA-N 1 2 376.800 2.410 50 5 GEBALO Cc1cc(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)c([N+](=O)[O-])cc1C ZINC000032858076 570856101 /nfs/dbraw/zinc/85/61/01/570856101.db2.gz YCWMFRGEGHPWPQ-UHFFFAOYSA-N 1 2 388.468 2.485 50 5 GEBALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1 ZINC000042109888 570885920 /nfs/dbraw/zinc/88/59/20/570885920.db2.gz TVPCAQUGKLQNKJ-UHFFFAOYSA-N 1 2 390.407 2.146 50 5 GEBALO Cc1nn(Cc2ccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)cc2)c(C)c1[N+](=O)[O-] ZINC000017079454 210202746 /nfs/dbraw/zinc/20/27/46/210202746.db2.gz ASCSLGPLABMRLT-UHFFFAOYSA-N 1 2 389.379 2.437 50 5 GEBALO Cc1c(OCC(=O)NCC[NH+]2CCOCC2)ccc2c3ccccc3c(=O)oc12 ZINC000020547003 210345264 /nfs/dbraw/zinc/34/52/64/210345264.db2.gz HPFWWWAOIFEHND-UHFFFAOYSA-N 1 2 396.443 2.082 50 5 GEBALO Nc1nc(NCC[NH+]2CCOCC2)nc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000020357748 210329921 /nfs/dbraw/zinc/32/99/21/210329921.db2.gz XCIFGJDHHBYXRR-UHFFFAOYSA-N 1 2 393.835 2.108 50 5 GEBALO Cc1[nH]nc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020137824 210318072 /nfs/dbraw/zinc/31/80/72/210318072.db2.gz QQAMESCYEAPEDD-UHFFFAOYSA-N 1 2 375.454 2.063 50 5 GEBALO Cc1cc(N2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)ccc1[N+](=O)[O-] ZINC000051476546 570280417 /nfs/dbraw/zinc/28/04/17/570280417.db2.gz WSBCENVXDKXEFB-UHFFFAOYSA-N 1 2 385.449 2.295 50 5 GEBALO COc1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000013018057 210047478 /nfs/dbraw/zinc/04/74/78/210047478.db2.gz ULQXHKOESIZOHT-GOSISDBHSA-N 1 2 385.420 2.407 50 5 GEBALO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000020664531 210356334 /nfs/dbraw/zinc/35/63/34/210356334.db2.gz OZJYMTNKKWFOGO-UHFFFAOYSA-N 1 2 376.457 2.037 50 5 GEBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)OCO2 ZINC000058160220 136154670 /nfs/dbraw/zinc/15/46/70/136154670.db2.gz PAIKMOKKFSRWHI-UHFFFAOYSA-N 1 2 384.392 2.084 50 5 GEBALO Cc1csc2nc(C[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)cc(=O)n12 ZINC000016564883 210190360 /nfs/dbraw/zinc/19/03/60/210190360.db2.gz VBXLEYJMWFJYEH-UHFFFAOYSA-N 1 2 385.449 2.295 50 5 GEBALO Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000030146830 211923292 /nfs/dbraw/zinc/92/32/92/211923292.db2.gz BTJJNMWNGJFTDF-UHFFFAOYSA-N 1 2 386.408 2.283 50 5 GEBALO O=[N+]([O-])c1ccc(-c2ncn(C[NH+]3CCN(c4ccccc4O)CC3)n2)cc1 ZINC000029500813 210548115 /nfs/dbraw/zinc/54/81/15/210548115.db2.gz DTAAFTJUEUKEDL-UHFFFAOYSA-N 1 2 380.408 2.339 50 5 GEBALO O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035112640 570234127 /nfs/dbraw/zinc/23/41/27/570234127.db2.gz KKPKILYKEVXCNR-UHFFFAOYSA-N 1 2 382.829 2.154 50 5 GEBALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000019535573 210258582 /nfs/dbraw/zinc/25/85/82/210258582.db2.gz WEDMMXMKSGLWQU-UHFFFAOYSA-N 1 2 375.450 2.410 50 5 GEBALO Nc1ccc([N+](=O)[O-])cc1C(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000096999950 211355499 /nfs/dbraw/zinc/35/54/99/211355499.db2.gz PMGLVMLJALYQQB-UHFFFAOYSA-N 1 2 397.435 2.010 50 5 GEBALO Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2[nH]n3cnc4nncc-4c3[nH+]2)cc1 ZINC000017076753 210200765 /nfs/dbraw/zinc/20/07/65/210200765.db2.gz DVRIDWSEGYGVEY-UHFFFAOYSA-N 1 2 375.352 2.129 50 5 GEBALO O=c1c2ccccc2nc2c3ccccc3c(NCC[NH+]3CCOCC3)nn12 ZINC000019902515 210307020 /nfs/dbraw/zinc/30/70/20/210307020.db2.gz YODBYNWPVLLQTK-UHFFFAOYSA-N 1 2 375.432 2.140 50 5 GEBALO CC(=O)c1ccc(N2CC[NH+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000024222060 570480832 /nfs/dbraw/zinc/48/08/32/570480832.db2.gz QOZAIHQGVDOWBZ-FQEVSTJZSA-N 1 2 399.447 2.359 50 5 GEBALO O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N(CCO)CC[NH+]1CCOCC1 ZINC000072310962 570537325 /nfs/dbraw/zinc/53/73/25/570537325.db2.gz OZHPJIJYKBWSCQ-UHFFFAOYSA-N 1 2 397.781 2.398 50 5 GEBALO O=c1cc(C[NH+]2CCN(c3ccc(F)cc3[N+](=O)[O-])CC2)nc2sccn21 ZINC000015143800 570781857 /nfs/dbraw/zinc/78/18/57/570781857.db2.gz UXRRCGSXRSZOAH-UHFFFAOYSA-N 1 2 389.412 2.126 50 5 GEBALO O=[N+]([O-])c1cnc(N[C@@H](C[NH+]2CCOCC2)c2ccccc2)nc1NC1CC1 ZINC000012929995 221248434 /nfs/dbraw/zinc/24/84/34/221248434.db2.gz TYHYSZKJCPCIPB-INIZCTEOSA-N 1 2 384.440 2.445 50 5 GEBALO COc1ccc(NC(=O)C[N@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000016628991 221366077 /nfs/dbraw/zinc/36/60/77/221366077.db2.gz KLDMSWSMXASMIU-AWEZNQCLSA-N 1 2 387.392 2.314 50 5 GEBALO COc1ccc(NC(=O)C[N@@H+](C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 ZINC000016628991 221366080 /nfs/dbraw/zinc/36/60/80/221366080.db2.gz KLDMSWSMXASMIU-AWEZNQCLSA-N 1 2 387.392 2.314 50 5 GEBALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000018116187 221387148 /nfs/dbraw/zinc/38/71/48/221387148.db2.gz FYZOBQJTIOSYPH-GOSISDBHSA-N 1 2 398.394 2.188 50 5 GEBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1 ZINC000018276007 221391688 /nfs/dbraw/zinc/39/16/88/221391688.db2.gz VVUJECHZLNEWSK-SFHVURJKSA-N 1 2 380.404 2.049 50 5 GEBALO COc1cc(N2CC[NH+](CC(=O)NCc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC000078903728 136172798 /nfs/dbraw/zinc/17/27/98/136172798.db2.gz SWRPMVKAZOKIHN-UHFFFAOYSA-N 1 2 384.436 2.042 50 5 GEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H]([N@@H+]2CCc3ccccc3C2)C1=O ZINC000100115961 570294425 /nfs/dbraw/zinc/29/44/25/570294425.db2.gz SIIISWHSSICDMD-KRWDZBQOSA-N 1 2 381.388 2.294 50 5 GEBALO COc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H]([N@H+]2CCc3ccccc3C2)C1=O ZINC000100115961 570294427 /nfs/dbraw/zinc/29/44/27/570294427.db2.gz SIIISWHSSICDMD-KRWDZBQOSA-N 1 2 381.388 2.294 50 5 GEBALO COc1ccc(NC(=O)NCc2ccc(N3CCOCC3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000023400130 570322778 /nfs/dbraw/zinc/32/27/78/570322778.db2.gz CTHUDIVENQUGSM-UHFFFAOYSA-N 1 2 387.396 2.157 50 5 GEBALO O=c1c2cnn(-c3ccc([N+](=O)[O-])cc3)c2ncn1Cc1[nH+]ccn1C(F)F ZINC000032801748 570820638 /nfs/dbraw/zinc/82/06/38/570820638.db2.gz RRTRNLZOYUSBJA-UHFFFAOYSA-N 1 2 387.306 2.130 50 5 GEBALO CN(C)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000012597877 570885089 /nfs/dbraw/zinc/88/50/89/570885089.db2.gz MXEAQQRMWCFNTI-UHFFFAOYSA-N 1 2 398.463 2.423 50 5 GEBALO O=C(CCSc1n[nH]c(C[NH+]2CCCC2)n1)Nc1ccccc1[N+](=O)[O-] ZINC000032937800 570953650 /nfs/dbraw/zinc/95/36/50/570953650.db2.gz XFLTUJCQQMVOBI-UHFFFAOYSA-N 1 2 376.442 2.430 50 5 GEBALO COc1ccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012762007 221228403 /nfs/dbraw/zinc/22/84/03/221228403.db2.gz CNDZGGHNKAJMQF-QGZVFWFLSA-N 1 2 385.420 2.407 50 5 GEBALO Cc1nn(Cc2ccccc2-c2[nH]n3cnc4nncc-4c3[nH+]2)c(C)c1[N+](=O)[O-] ZINC000017079452 221377573 /nfs/dbraw/zinc/37/75/73/221377573.db2.gz LQEXOSJWCNBLDD-UHFFFAOYSA-N 1 2 389.379 2.437 50 5 GEBALO Cc1nn(CC(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c(C)c1[N+](=O)[O-] ZINC000018424507 221392673 /nfs/dbraw/zinc/39/26/73/221392673.db2.gz MLUNAWDREIIYGY-UHFFFAOYSA-N 1 2 391.859 2.406 50 5 GEBALO COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cn3ccccc3n2)CC1 ZINC000058603125 136155496 /nfs/dbraw/zinc/15/54/96/136155496.db2.gz GYQKGAUPWGEHDN-UHFFFAOYSA-N 1 2 395.419 2.351 50 5 GEBALO COc1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000013018060 221257868 /nfs/dbraw/zinc/25/78/68/221257868.db2.gz ULQXHKOESIZOHT-SFHVURJKSA-N 1 2 385.420 2.407 50 5 GEBALO O=[N+]([O-])c1nn(Cc2cccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)c2)cc1Cl ZINC000013960070 221294638 /nfs/dbraw/zinc/29/46/38/221294638.db2.gz USNKTZMZBRLYAZ-UHFFFAOYSA-N 1 2 395.770 2.474 50 5 GEBALO NC(=O)C[N@@H+]1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000059577373 222057871 /nfs/dbraw/zinc/05/78/71/222057871.db2.gz BTTHFVDRDZJXOI-UHFFFAOYSA-N 1 2 380.754 2.264 50 5 GEBALO NC(=O)C[N@H+]1CCCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000059577373 222057873 /nfs/dbraw/zinc/05/78/73/222057873.db2.gz BTTHFVDRDZJXOI-UHFFFAOYSA-N 1 2 380.754 2.264 50 5 GEBALO CC(=O)c1ccc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000024716486 570280593 /nfs/dbraw/zinc/28/05/93/570280593.db2.gz UGUOBFOUBPDEQP-UHFFFAOYSA-N 1 2 384.440 2.212 50 5 GEBALO CC(=O)c1ccc(N2CC[NH+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000024222051 570480689 /nfs/dbraw/zinc/48/06/89/570480689.db2.gz QOZAIHQGVDOWBZ-HXUWFJFHSA-N 1 2 399.447 2.359 50 5 GEBALO CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036255916 570588630 /nfs/dbraw/zinc/58/86/30/570588630.db2.gz VVXNPWULCKPBAI-GOSISDBHSA-N 1 2 388.468 2.048 50 5 GEBALO COc1ccc(CCNC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000058448456 136155522 /nfs/dbraw/zinc/15/55/22/136155522.db2.gz OOELOFWTHYCDHG-UHFFFAOYSA-N 1 2 398.463 2.084 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000035708968 570423771 /nfs/dbraw/zinc/42/37/71/570423771.db2.gz XXEHLPFTASQJGV-UHFFFAOYSA-N 1 2 394.428 2.414 50 5 GEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000034854108 570803574 /nfs/dbraw/zinc/80/35/74/570803574.db2.gz KRKCSMWSNAGLSR-UHFFFAOYSA-N 1 2 377.422 2.323 50 5 GEBALO O=c1nc(C2CC[NH+](Cc3ccc(Br)c([N+](=O)[O-])c3)CC2)[nH][nH]1 ZINC000225843867 645388947 /nfs/dbraw/zinc/38/89/47/645388947.db2.gz WESIEWMLGNXNPW-UHFFFAOYSA-N 1 2 382.218 2.148 50 5 GEBALO CC(C)NS(=O)(=O)c1ccc(Nc2ccc(N(C)C)[nH+]c2)c([N+](=O)[O-])c1 ZINC000012510752 221200544 /nfs/dbraw/zinc/20/05/44/221200544.db2.gz ALXOFBMYPMFKMR-UHFFFAOYSA-N 1 2 379.442 2.486 50 5 GEBALO COc1ccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)cc1[N+](=O)[O-] ZINC000012762002 221227985 /nfs/dbraw/zinc/22/79/85/221227985.db2.gz CNDZGGHNKAJMQF-KRWDZBQOSA-N 1 2 385.420 2.407 50 5 GEBALO COc1ccccc1[C@H](NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1[nH+]ccn1C ZINC000053342389 222009607 /nfs/dbraw/zinc/00/96/07/222009607.db2.gz NACZBHYZFGDDSF-KRWDZBQOSA-N 1 2 398.423 2.056 50 5 GEBALO COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000023018165 570800536 /nfs/dbraw/zinc/80/05/36/570800536.db2.gz XNILYKIAVYUHOC-KRWDZBQOSA-N 1 2 385.420 2.234 50 5 GEBALO COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000023018165 570800541 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