smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=O)C[NH+]2CCCC2)cc1[N+](=O)[O-] ZINC000016445370 262043658 /nfs/dbraw/zinc/04/36/58/262043658.db2.gz ZLIUKQMISDFSHJ-UHFFFAOYSA-N 1 1 263.297 1.938 40 5 CDBBMO COC(=O)[C@@H]1C[N@@H+](C)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000252515354 391909398 /nfs/dbraw/zinc/90/93/98/391909398.db2.gz IWSRWSNGUTXQKM-NWDGAFQWSA-N 1 1 264.281 1.413 40 5 CDBBMO CC[N@@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500634 189710417 /nfs/dbraw/zinc/71/04/17/189710417.db2.gz IQHSPEVPUFNAPL-LLVKDONJSA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500634 189710418 /nfs/dbraw/zinc/71/04/18/189710418.db2.gz IQHSPEVPUFNAPL-LLVKDONJSA-N 1 1 266.297 1.694 40 5 CDBBMO CCCNC(=O)C[N@H+](C)CCOc1cccc([N+](=O)[O-])c1 ZINC000040105753 174191142 /nfs/dbraw/zinc/19/11/42/174191142.db2.gz CAMYAWDIWHDXSE-UHFFFAOYSA-N 1 1 295.339 1.432 40 5 CDBBMO CCCNC(=O)C[N@@H+](C)CCOc1cccc([N+](=O)[O-])c1 ZINC000040105753 174191143 /nfs/dbraw/zinc/19/11/43/174191143.db2.gz CAMYAWDIWHDXSE-UHFFFAOYSA-N 1 1 295.339 1.432 40 5 CDBBMO COC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000217669758 375699366 /nfs/dbraw/zinc/69/93/66/375699366.db2.gz IWSRWSNGUTXQKM-VXGBXAGGSA-N 1 1 264.281 1.413 40 5 CDBBMO C[C@H](CO)[NH+]1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000078495636 274494212 /nfs/dbraw/zinc/49/42/12/274494212.db2.gz ZPSBDDIVTDAKQM-SNVBAGLBSA-N 1 1 283.303 1.237 40 5 CDBBMO NC(=O)N1CCC[N@@H+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000079350301 374795146 /nfs/dbraw/zinc/79/51/46/374795146.db2.gz RURBPYFACCDUBD-UHFFFAOYSA-N 1 1 292.339 1.224 40 5 CDBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](C)C ZINC000060019221 342555888 /nfs/dbraw/zinc/55/58/88/342555888.db2.gz BVGJYUJWRVBQAQ-UHFFFAOYSA-N 1 1 253.258 1.104 40 5 CDBBMO O=[N+]([O-])c1cccc(-c2nnc(C3CC[NH2+]CC3)[nH]2)c1 ZINC000064875540 374241235 /nfs/dbraw/zinc/24/12/35/374241235.db2.gz SSLGEXXKWUYAKL-UHFFFAOYSA-N 1 1 273.296 1.847 40 5 CDBBMO Cn1cc[nH+]c1N1CCN(c2ccc([N+](=O)[O-])cn2)CC1 ZINC000077209548 374249454 /nfs/dbraw/zinc/24/94/54/374249454.db2.gz TXHGLSQHCNHQKF-UHFFFAOYSA-N 1 1 288.311 1.050 40 5 CDBBMO O=[N+]([O-])c1ccccc1N1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000160407846 365001898 /nfs/dbraw/zinc/00/18/98/365001898.db2.gz VSNSTWSGSVUNDX-CYBMUJFWSA-N 1 1 291.351 1.896 40 5 CDBBMO CC[NH+]1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000046465750 359173787 /nfs/dbraw/zinc/17/37/87/359173787.db2.gz BOYQIGWJZIUQCY-UHFFFAOYSA-N 1 1 277.324 1.301 40 5 CDBBMO Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC[NH+](C)CC1 ZINC000045886597 391673649 /nfs/dbraw/zinc/67/36/49/391673649.db2.gz KPHWEOHELGHGEL-UHFFFAOYSA-N 1 1 280.284 1.563 40 5 CDBBMO NC(=O)C[C@@H]([NH3+])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000044252882 175156495 /nfs/dbraw/zinc/15/64/95/175156495.db2.gz GYBUQOIMLLICHX-SNVBAGLBSA-N 1 1 275.264 1.730 40 5 CDBBMO COC(=O)[C@H]1C[N@@H+](C)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000252515355 391909253 /nfs/dbraw/zinc/90/92/53/391909253.db2.gz IWSRWSNGUTXQKM-RYUDHWBXSA-N 1 1 264.281 1.413 40 5 CDBBMO C[NH+]1CCN(c2cc(SCCO)ccc2[N+](=O)[O-])CC1 ZINC000059386736 375932317 /nfs/dbraw/zinc/93/23/17/375932317.db2.gz KWKCIVWHCNSPQQ-UHFFFAOYSA-N 1 1 297.380 1.431 40 5 CDBBMO O=[N+]([O-])c1ccc(-c2nnc(C3CC[NH2+]CC3)[nH]2)cc1 ZINC000064875542 374240380 /nfs/dbraw/zinc/24/03/80/374240380.db2.gz QAJDYWLRWOPEMY-UHFFFAOYSA-N 1 1 273.296 1.847 40 5 CDBBMO O=[N+]([O-])c1ccc(CC[N@@H+]2CCC[C@@H](O)C2)cc1 ZINC000001717741 370788727 /nfs/dbraw/zinc/78/87/27/370788727.db2.gz OQPRWCQYEWZSPX-CYBMUJFWSA-N 1 1 250.298 1.594 40 5 CDBBMO CC[C@H]1CCCCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000075765789 360427583 /nfs/dbraw/zinc/42/75/83/360427583.db2.gz WSCOTZVHVRZXJG-JSGCOSHPSA-N 1 1 296.371 1.807 40 5 CDBBMO CC[C@@H]1CCCCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000075765788 360427246 /nfs/dbraw/zinc/42/72/46/360427246.db2.gz WSCOTZVHVRZXJG-OCCSQVGLSA-N 1 1 296.371 1.807 40 5 CDBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@@H]1CO ZINC000072582600 358325369 /nfs/dbraw/zinc/32/53/69/358325369.db2.gz FVFOYVYFIKHAQJ-GFCCVEGCSA-N 1 1 293.323 1.298 40 5 CDBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@@H]1CO ZINC000072582600 358325373 /nfs/dbraw/zinc/32/53/73/358325373.db2.gz FVFOYVYFIKHAQJ-GFCCVEGCSA-N 1 1 293.323 1.298 40 5 CDBBMO O=Cc1ccc2c(c1)n(O)c1ccc(O)cc1[n+]2=O ZINC000368066094 390480015 /nfs/dbraw/zinc/48/00/15/390480015.db2.gz BGTXJMWCHAMRLX-UHFFFAOYSA-O 1 1 257.225 1.464 40 5 CDBBMO NC(=O)C[C@H]([NH3+])c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000044252885 175156541 /nfs/dbraw/zinc/15/65/41/175156541.db2.gz GYBUQOIMLLICHX-JTQLQIEISA-N 1 1 275.264 1.730 40 5 CDBBMO COc1cc(NC(=O)C[NH+](C)C)ccc1[N+](=O)[O-] ZINC000408555750 355995082 /nfs/dbraw/zinc/99/50/82/355995082.db2.gz IFYPBYYXNCOYCV-UHFFFAOYSA-N 1 1 253.258 1.104 40 5 CDBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216908408 375506557 /nfs/dbraw/zinc/50/65/57/375506557.db2.gz GFIHNPHYBKEKBI-JTQLQIEISA-N 1 1 293.323 1.884 40 5 CDBBMO Cn1cc[nH+]c1N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000077209553 282749211 /nfs/dbraw/zinc/74/92/11/282749211.db2.gz ZKQAPSLFPBPRJC-UHFFFAOYSA-N 1 1 287.323 1.655 40 5 CDBBMO C[N@H+]1CCC[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000216782570 375476328 /nfs/dbraw/zinc/47/63/28/375476328.db2.gz YCDQPHNNYBJLEN-SNVBAGLBSA-N 1 1 263.297 1.875 40 5 CDBBMO CC[N@@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502173 375659189 /nfs/dbraw/zinc/65/91/89/375659189.db2.gz KWDANWBUNBFMCE-CYBMUJFWSA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502173 375659196 /nfs/dbraw/zinc/65/91/96/375659196.db2.gz KWDANWBUNBFMCE-CYBMUJFWSA-N 1 1 266.297 1.694 40 5 CDBBMO COC(=O)[C@H]1C[N@@H+](C)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252516214 391909224 /nfs/dbraw/zinc/90/92/24/391909224.db2.gz QNTOCBMKRBNBKQ-RYUDHWBXSA-N 1 1 264.281 1.413 40 5 CDBBMO C[N@H+]1CCC[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000216782620 375476517 /nfs/dbraw/zinc/47/65/17/375476517.db2.gz YCDQPHNNYBJLEN-JTQLQIEISA-N 1 1 263.297 1.875 40 5 CDBBMO CC[N@@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503692 375661199 /nfs/dbraw/zinc/66/11/99/375661199.db2.gz YJMNNQANRFPRRN-CYBMUJFWSA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503692 375661204 /nfs/dbraw/zinc/66/12/04/375661204.db2.gz YJMNNQANRFPRRN-CYBMUJFWSA-N 1 1 266.297 1.694 40 5 CDBBMO O=[N+]([O-])c1cnccc1N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000078404008 177337892 /nfs/dbraw/zinc/33/78/92/177337892.db2.gz SCNOIQSXRVLXMU-LBPRGKRZSA-N 1 1 292.339 1.148 40 5 CDBBMO COC(=O)CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000054219954 359940167 /nfs/dbraw/zinc/94/01/67/359940167.db2.gz OBCIXPNHLLJTQW-UHFFFAOYSA-N 1 1 293.323 1.280 40 5 CDBBMO CC[N@@H+](CCO)CCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001718689 370786627 /nfs/dbraw/zinc/78/66/27/370786627.db2.gz VDBGYHFTBJIYIR-UHFFFAOYSA-N 1 1 266.297 1.482 40 5 CDBBMO CCNC(=O)C[N@H+](CC)CCOc1cccc([N+](=O)[O-])c1 ZINC000040105763 174191134 /nfs/dbraw/zinc/19/11/34/174191134.db2.gz CBKQGMAQGZHLLD-UHFFFAOYSA-N 1 1 295.339 1.432 40 5 CDBBMO CCNC(=O)C[N@@H+](CC)CCOc1cccc([N+](=O)[O-])c1 ZINC000040105763 174191136 /nfs/dbraw/zinc/19/11/36/174191136.db2.gz CBKQGMAQGZHLLD-UHFFFAOYSA-N 1 1 295.339 1.432 40 5 CDBBMO CC(C)[C@H]([NH3+])c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000095534772 185008542 /nfs/dbraw/zinc/00/85/42/185008542.db2.gz HFMPIUWPCCFICY-LBPRGKRZSA-N 1 1 275.312 1.960 40 5 CDBBMO CC(C)(C)[C@H]([NH2+]Cc1csc([N+](=O)[O-])c1)C(N)=O ZINC000081607126 374530909 /nfs/dbraw/zinc/53/09/09/374530909.db2.gz XQBIYCAAOBEYBH-SECBINFHSA-N 1 1 271.342 1.646 40 5 CDBBMO CCOC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000026891739 359591101 /nfs/dbraw/zinc/59/11/01/359591101.db2.gz ZIPAUMXPQKXZBA-NSHDSACASA-N 1 1 277.280 1.509 40 5 CDBBMO COC(=O)[C@H]1C[N@@H+](C)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000217669856 375699481 /nfs/dbraw/zinc/69/94/81/375699481.db2.gz IWSRWSNGUTXQKM-NEPJUHHUSA-N 1 1 264.281 1.413 40 5 CDBBMO COc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000036472498 274099679 /nfs/dbraw/zinc/09/96/79/274099679.db2.gz PCDGXHKODGQGON-UHFFFAOYSA-N 1 1 251.286 1.355 40 5 CDBBMO C[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000004859549 359675004 /nfs/dbraw/zinc/67/50/04/359675004.db2.gz XQXPZDHKPOYYQF-UHFFFAOYSA-N 1 1 280.284 1.645 40 5 CDBBMO CC[N@@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503761 375661369 /nfs/dbraw/zinc/66/13/69/375661369.db2.gz YJMNNQANRFPRRN-ZDUSSCGKSA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@H](COc2ccc([N+](=O)[O-])cc2)C1 ZINC000217503761 375661373 /nfs/dbraw/zinc/66/13/73/375661373.db2.gz YJMNNQANRFPRRN-ZDUSSCGKSA-N 1 1 266.297 1.694 40 5 CDBBMO O=[N+]([O-])c1ccc(SC2=[NH+]CCN2)c([N+](=O)[O-])c1 ZINC000016385873 326850246 /nfs/dbraw/zinc/85/02/46/326850246.db2.gz HAZFOTNAVVBQDB-UHFFFAOYSA-N 1 1 268.254 1.554 40 5 CDBBMO Cn1cc[nH+]c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000075053143 366419339 /nfs/dbraw/zinc/41/93/39/366419339.db2.gz DAHFLELRTZVUKW-UHFFFAOYSA-N 1 1 287.323 1.655 40 5 CDBBMO Cc1[nH+]ccn1CCCNc1ncccc1[N+](=O)[O-] ZINC000078333314 177333813 /nfs/dbraw/zinc/33/38/13/177333813.db2.gz USRLKNLDZIZRLD-UHFFFAOYSA-N 1 1 261.285 1.997 40 5 CDBBMO O=[N+]([O-])c1ccc(O)c(CSC2=[NH+]CCCN2)c1 ZINC000019866781 359776545 /nfs/dbraw/zinc/77/65/45/359776545.db2.gz VITXDCICEZJXRL-UHFFFAOYSA-N 1 1 267.310 1.883 40 5 CDBBMO CC[N@@H+](CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)C1CC1 ZINC000166144741 398106145 /nfs/dbraw/zinc/10/61/45/398106145.db2.gz GOHYZAMLDHNEHY-UHFFFAOYSA-N 1 1 279.296 1.723 40 5 CDBBMO CCN(CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)C1CC1 ZINC000166144741 398106148 /nfs/dbraw/zinc/10/61/48/398106148.db2.gz GOHYZAMLDHNEHY-UHFFFAOYSA-N 1 1 279.296 1.723 40 5 CDBBMO O=[N+]([O-])c1ccc(N2CCC[C@@H]2C[NH+]2CCOCC2)cc1 ZINC000160392682 285123360 /nfs/dbraw/zinc/12/33/60/285123360.db2.gz VEVNDORWOBFOHL-OAHLLOKOSA-N 1 1 291.351 1.896 40 5 CDBBMO CC(C)[C@@H]([NH3+])c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 ZINC000095534773 185007797 /nfs/dbraw/zinc/00/77/97/185007797.db2.gz HFMPIUWPCCFICY-GFCCVEGCSA-N 1 1 275.312 1.960 40 5 CDBBMO COc1cc(NC(=O)C[NH+]2CCCC2)ccc1[N+](=O)[O-] ZINC000408552342 359956381 /nfs/dbraw/zinc/95/63/81/359956381.db2.gz MBOWZEFKYBGGJP-UHFFFAOYSA-N 1 1 279.296 1.638 40 5 CDBBMO CC[N@@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502247 375659533 /nfs/dbraw/zinc/65/95/33/375659533.db2.gz KWDANWBUNBFMCE-ZDUSSCGKSA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@H](COc2cccc([N+](=O)[O-])c2)C1 ZINC000217502247 375659539 /nfs/dbraw/zinc/65/95/39/375659539.db2.gz KWDANWBUNBFMCE-ZDUSSCGKSA-N 1 1 266.297 1.694 40 5 CDBBMO COC(=O)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000047916413 375851001 /nfs/dbraw/zinc/85/10/01/375851001.db2.gz NALOYHMEXVZNCD-UHFFFAOYSA-N 1 1 278.308 1.980 40 5 CDBBMO O=[N+]([O-])c1ccccc1N1CCC[C@H]1C[NH+]1CCOCC1 ZINC000160408000 365002348 /nfs/dbraw/zinc/00/23/48/365002348.db2.gz VSNSTWSGSVUNDX-ZDUSSCGKSA-N 1 1 291.351 1.896 40 5 CDBBMO C[NH+]1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000004783080 170016219 /nfs/dbraw/zinc/01/62/19/170016219.db2.gz BUPFQLZHXWUUAG-UHFFFAOYSA-N 1 1 264.285 1.374 40 5 CDBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@@H+]1CCC[C@H]1CO ZINC000072665537 358544823 /nfs/dbraw/zinc/54/48/23/358544823.db2.gz FVFOYVYFIKHAQJ-LBPRGKRZSA-N 1 1 293.323 1.298 40 5 CDBBMO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[N@H+]1CCC[C@H]1CO ZINC000072665537 358544825 /nfs/dbraw/zinc/54/48/25/358544825.db2.gz FVFOYVYFIKHAQJ-LBPRGKRZSA-N 1 1 293.323 1.298 40 5 CDBBMO COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216908379 375506978 /nfs/dbraw/zinc/50/69/78/375506978.db2.gz GFIHNPHYBKEKBI-SNVBAGLBSA-N 1 1 293.323 1.884 40 5 CDBBMO C[NH+]1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 ZINC000054566332 523867015 /nfs/dbraw/zinc/86/70/15/523867015.db2.gz OFDQOCAHLLGWNI-AATRIKPKSA-N 1 1 275.308 1.382 40 5 CDBBMO Cn1cc[nH+]c1N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000077209559 374249933 /nfs/dbraw/zinc/24/99/33/374249933.db2.gz HJYJJKPTFZOYER-UHFFFAOYSA-N 1 1 288.311 1.050 40 5 CDBBMO COC(=O)[C@@H]1C[N@@H+](C)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252516213 391909412 /nfs/dbraw/zinc/90/94/12/391909412.db2.gz QNTOCBMKRBNBKQ-NWDGAFQWSA-N 1 1 264.281 1.413 40 5 CDBBMO O=[N+]([O-])c1cccc(F)c1C[N@H+](CCO)CC1CC1 ZINC000078441385 177341932 /nfs/dbraw/zinc/34/19/32/177341932.db2.gz TXFXYZUGVHABFG-UHFFFAOYSA-N 1 1 268.288 1.938 40 5 CDBBMO O=[N+]([O-])c1cccc(F)c1C[N@@H+](CCO)CC1CC1 ZINC000078441385 177341934 /nfs/dbraw/zinc/34/19/34/177341934.db2.gz TXFXYZUGVHABFG-UHFFFAOYSA-N 1 1 268.288 1.938 40 5 CDBBMO C[C@@H](CO)[NH+]1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 ZINC000078495632 274228333 /nfs/dbraw/zinc/22/83/33/274228333.db2.gz ZPSBDDIVTDAKQM-JTQLQIEISA-N 1 1 283.303 1.237 40 5 CDBBMO CC[NH+]1CCN(c2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000045886602 391674032 /nfs/dbraw/zinc/67/40/32/391674032.db2.gz BNPKQSZWGOJUJN-UHFFFAOYSA-N 1 1 294.311 1.953 40 5 CDBBMO CC(C)(C)OC(=O)[C@H]([NH3+])Cc1cccc([N+](=O)[O-])c1 ZINC000075629698 359952454 /nfs/dbraw/zinc/95/24/54/359952454.db2.gz CKCMJKKZMFGTFW-LLVKDONJSA-N 1 1 266.297 1.806 40 5 CDBBMO COC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000217669573 375698606 /nfs/dbraw/zinc/69/86/06/375698606.db2.gz QNTOCBMKRBNBKQ-VXGBXAGGSA-N 1 1 264.281 1.413 40 5 CDBBMO O=[N+]([O-])c1ccc(CC[N@@H+]2CCC[C@H](O)C2)cc1 ZINC000004962041 170045600 /nfs/dbraw/zinc/04/56/00/170045600.db2.gz OQPRWCQYEWZSPX-ZDUSSCGKSA-N 1 1 250.298 1.594 40 5 CDBBMO COC(=O)[C@H]1C[N@@H+](C)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000217669655 375698031 /nfs/dbraw/zinc/69/80/31/375698031.db2.gz QNTOCBMKRBNBKQ-NEPJUHHUSA-N 1 1 264.281 1.413 40 5 CDBBMO CC[NH+]1CCN(c2c([N+](=O)[O-])cc(C)cc2[N+](=O)[O-])CC1 ZINC000045886707 273665863 /nfs/dbraw/zinc/66/58/63/273665863.db2.gz PACWQNIRPCRLTI-UHFFFAOYSA-N 1 1 294.311 1.953 40 5 CDBBMO Cc1ccc(CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000063527661 364783597 /nfs/dbraw/zinc/78/35/97/364783597.db2.gz SYQSMGURBYNROC-OKILXGFUSA-N 1 1 275.352 1.897 40 5 CDBBMO C[N@H+](Cc1ccccc1[N+](=O)[O-])C1CCS(=O)CC1 ZINC000081099757 374491656 /nfs/dbraw/zinc/49/16/56/374491656.db2.gz SEFKSWZQHYNNMC-UHFFFAOYSA-N 1 1 282.365 1.938 40 5 CDBBMO C[N@@H+](Cc1ccccc1[N+](=O)[O-])C1CCS(=O)CC1 ZINC000081099757 374491663 /nfs/dbraw/zinc/49/16/63/374491663.db2.gz SEFKSWZQHYNNMC-UHFFFAOYSA-N 1 1 282.365 1.938 40 5 CDBBMO Cc1ccc(NC(=O)CN2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000023991026 348738019 /nfs/dbraw/zinc/73/80/19/348738019.db2.gz BOVIRAAEUQKBOK-UHFFFAOYSA-N 1 1 292.339 1.089 40 5 CDBBMO C[NH+]1CCN(c2cc(N)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000045891169 273899493 /nfs/dbraw/zinc/89/94/93/273899493.db2.gz SMSXVNYCJBEUJN-UHFFFAOYSA-N 1 1 270.720 1.582 40 5 CDBBMO COc1ccc(NC(=O)C[NH+](C)C)c([N+](=O)[O-])c1 ZINC000014152880 390469874 /nfs/dbraw/zinc/46/98/74/390469874.db2.gz AAPNFYTYDJNLEJ-UHFFFAOYSA-N 1 1 253.258 1.104 40 5 CDBBMO C[NH+]1CCN(C(=O)C2(c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000064554934 360303376 /nfs/dbraw/zinc/30/33/76/360303376.db2.gz CNDRLMZAGMENBI-UHFFFAOYSA-N 1 1 289.335 1.400 40 5 CDBBMO O=[N+]([O-])c1cnccc1N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000078404006 177337951 /nfs/dbraw/zinc/33/79/51/177337951.db2.gz SCNOIQSXRVLXMU-GFCCVEGCSA-N 1 1 292.339 1.148 40 5 CDBBMO O=[N+]([O-])c1ccc(N2CCC[C@H]2C[NH+]2CCOCC2)cc1 ZINC000160392793 188470011 /nfs/dbraw/zinc/47/00/11/188470011.db2.gz VEVNDORWOBFOHL-HNNXBMFYSA-N 1 1 291.351 1.896 40 5 CDBBMO CC[NH+](/C=C/c1nnnn1-c1ccc([N+](=O)[O-])cc1)CC ZINC000019014716 374697990 /nfs/dbraw/zinc/69/79/90/374697990.db2.gz LIJBHRQCXIEHBD-MDZDMXLPSA-N 1 1 288.311 1.883 40 5 CDBBMO CC[N@@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500714 375659315 /nfs/dbraw/zinc/65/93/15/375659315.db2.gz IQHSPEVPUFNAPL-NSHDSACASA-N 1 1 266.297 1.694 40 5 CDBBMO CC[N@H+]1CCO[C@H](COc2ccccc2[N+](=O)[O-])C1 ZINC000217500714 375659318 /nfs/dbraw/zinc/65/93/18/375659318.db2.gz IQHSPEVPUFNAPL-NSHDSACASA-N 1 1 266.297 1.694 40 5 CDBBMO C[N+](C)(N)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000001569257 355939979 /nfs/dbraw/zinc/93/99/79/355939979.db2.gz UXHRDPXHFABYTE-UHFFFAOYSA-N 1 1 253.713 1.840 40 5 in-vitro CDBBMO