smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCC[NH3+])Cc1cccnc1[N+](=O)[O-] ZINC000886830622 585181003 /nfs/dbraw/zinc/18/10/03/585181003.db2.gz VFBGGHGJFOWBOQ-UHFFFAOYSA-N 2 0 224.264 0.770 20 5 BCBDRP CC[N@@H+]1CC[C@H](N(C)CC[N+](=O)[O-])[C@@H](C)C1 ZINC000929999033 646390776 /nfs/dbraw/zinc/39/07/76/646390776.db2.gz ICCUIPFZTKNVME-QWRGUYRKSA-N 2 0 229.324 0.925 20 5 BCBDRP [NH3+]C[C@@H]1CC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000430940079 201158466 /nfs/dbraw/zinc/15/84/66/201158466.db2.gz NJWGUIOWPUQZPV-VIFPVBQESA-N 2 0 239.279 0.072 20 5 BCBDRP C[C@H]([NH3+])CN(C)CCn1ccc([N+](=O)[O-])n1 ZINC000863568236 589299840 /nfs/dbraw/zinc/29/98/40/589299840.db2.gz IQUTUXBIRCPWTA-QMMMGPOBSA-N 2 0 227.268 0.070 20 5 BCBDRP [NH3+]C1(C[NH2+]CCn2cc([N+](=O)[O-])cn2)CCC1 ZINC000342147405 181333075 /nfs/dbraw/zinc/33/30/75/181333075.db2.gz WLSLAJFJSPPACA-UHFFFAOYSA-N 2 0 239.279 0.262 20 5 BCBDRP CCC[NH+]1CCC(C[NH2+]CC[N+](=O)[O-])CC1 ZINC000905082611 637583600 /nfs/dbraw/zinc/58/36/00/637583600.db2.gz SDYNPMMUIOOZST-UHFFFAOYSA-N 2 0 229.324 0.975 20 5 BCBDRP C[N@H+](CCCC[NH2+]CC[N+](=O)[O-])C1CC1 ZINC000905281706 637736828 /nfs/dbraw/zinc/73/68/28/637736828.db2.gz VHNUVZKONYEVSF-UHFFFAOYSA-N 2 0 215.297 0.727 20 5 BCBDRP C[NH+](C)[C@H]1C[C@@H](C[NH2+]CC[N+](=O)[O-])C1 ZINC000899891335 584245992 /nfs/dbraw/zinc/24/59/92/584245992.db2.gz OATUMYYBYPVRHS-DTORHVGOSA-N 2 0 201.270 0.193 20 5 BCBDRP C[NH+](C)CC1CCC([NH2+]CC[N+](=O)[O-])CC1 ZINC000905181519 637664745 /nfs/dbraw/zinc/66/47/45/637664745.db2.gz UNPCJFVNUOIKNU-UHFFFAOYSA-N 2 0 229.324 0.973 20 5 BCBDRP C[NH+](C)CCC1CC[NH+](CC[N+](=O)[O-])CC1 ZINC000929326016 646081281 /nfs/dbraw/zinc/08/12/81/646081281.db2.gz BCCGELGBLFGZDK-UHFFFAOYSA-N 2 0 229.324 0.927 20 5 BCBDRP CN(CC[NH3+])CCOc1ccccc1[N+](=O)[O-] ZINC000420390631 192236820 /nfs/dbraw/zinc/23/68/20/192236820.db2.gz ZMNCMVOPVXCAIC-UHFFFAOYSA-N 2 0 239.275 0.864 20 5 BCBDRP O=[N+]([O-])CCN[C@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000905049237 637567607 /nfs/dbraw/zinc/56/76/07/637567607.db2.gz JDGMTIZJFOZXOK-UWVGGRQHSA-N 2 0 213.281 0.480 20 5 BCBDRP Cc1nccn1C[C@H](C)C[NH2+]CC[N+](=O)[O-] ZINC000905054543 637570685 /nfs/dbraw/zinc/57/06/85/637570685.db2.gz JLQLUGKYRCUTAB-SECBINFHSA-N 2 0 226.280 0.694 20 5 BCBDRP CSC1(C[NH2+]CC[N+](=O)[O-])CC[NH+](C)CC1 ZINC000905263728 637717469 /nfs/dbraw/zinc/71/74/69/637717469.db2.gz PASZQHNXEGBHNX-UHFFFAOYSA-N 2 0 247.364 0.680 20 5 BCBDRP O=[N+]([O-])CC[NH2+]CC1CC[NH+](C2CC2)CC1 ZINC000905238952 637724533 /nfs/dbraw/zinc/72/45/33/637724533.db2.gz YOMCHYUJXGZGHM-UHFFFAOYSA-N 2 0 227.308 0.727 20 5 BCBDRP C[NH+](C)CC1CC[NH+](CC[N+](=O)[O-])CC1 ZINC000787706460 585914381 /nfs/dbraw/zinc/91/43/81/585914381.db2.gz AWCBVQFYYXQIQS-UHFFFAOYSA-N 2 0 215.297 0.537 20 5 BCBDRP O=[N+]([O-])CC[NH2+]CCCC[N@H+]1CCC[C@@H]1CO ZINC000905351045 637771704 /nfs/dbraw/zinc/77/17/04/637771704.db2.gz QPLVXNSGDDAPCO-LLVKDONJSA-N 2 0 245.323 0.090 20 5 BCBDRP CC[N@@H+]1CC[C@@H](N(C)CC[N+](=O)[O-])[C@@H](C)C1 ZINC000929999034 646390737 /nfs/dbraw/zinc/39/07/37/646390737.db2.gz ICCUIPFZTKNVME-WDEREUQCSA-N 2 0 229.324 0.925 20 5 BCBDRP O=[N+]([O-])CCN1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000791052981 585972708 /nfs/dbraw/zinc/97/27/08/585972708.db2.gz QPSSCGRFVIUWLV-NSHDSACASA-N 2 0 227.308 0.681 20 5 BCBDRP CN(CCn1ccc([N+](=O)[O-])n1)CC(C)(C)[NH3+] ZINC000595898241 348393782 /nfs/dbraw/zinc/39/37/82/348393782.db2.gz ISBBBAGQTOYWJJ-UHFFFAOYSA-N 2 0 241.295 0.460 20 5 BCBDRP [NH3+]C[C@H]1CC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000430938733 259500591 /nfs/dbraw/zinc/50/05/91/259500591.db2.gz CTXIHBUIAHOHLO-SECBINFHSA-N 2 0 239.279 0.072 20 5 BCBDRP C[N@H+](CCC[NH3+])CCn1cc([N+](=O)[O-])cn1 ZINC000592984590 347836482 /nfs/dbraw/zinc/83/64/82/347836482.db2.gz QTUAZKCNBKCQAV-UHFFFAOYSA-N 2 0 227.268 0.072 20 5 BCBDRP CN(CCn1cc([N+](=O)[O-])cn1)CC(C)(C)[NH3+] ZINC000595898181 348393742 /nfs/dbraw/zinc/39/37/42/348393742.db2.gz FXROYGXZCJWPLK-UHFFFAOYSA-N 2 0 241.295 0.460 20 5 BCBDRP C[C@@H](C[NH3+])N(C)CCn1ccc([N+](=O)[O-])n1 ZINC000430930556 388730460 /nfs/dbraw/zinc/73/04/60/388730460.db2.gz TXPNYANSXKXBSI-QMMMGPOBSA-N 2 0 227.268 0.070 20 5 BCBDRP CC[NH+]1CCC(C[NH2+]CC[N+](=O)[O-])CC1 ZINC000905066092 637598069 /nfs/dbraw/zinc/59/80/69/637598069.db2.gz CAMKGSPKTXQDTH-UHFFFAOYSA-N 2 0 215.297 0.585 20 5 BCBDRP CC[N@@H+]1CC[C@H](N(C)CC[N+](=O)[O-])[C@H](C)C1 ZINC000929999031 646390268 /nfs/dbraw/zinc/39/02/68/646390268.db2.gz ICCUIPFZTKNVME-MNOVXSKESA-N 2 0 229.324 0.925 20 5 BCBDRP C[C@@H]([NH2+]CC[N+](=O)[O-])C1=CC[N@H+](C)CC1 ZINC000905202375 711812623 /nfs/dbraw/zinc/81/26/23/711812623.db2.gz HJJWEGKEUGKBDT-SECBINFHSA-N 2 0 213.281 0.503 20 5 BCBDRP C[C@H]([NH2+]CC[N+](=O)[O-])C1=CC[N@H+](C)CC1 ZINC000905202377 711812608 /nfs/dbraw/zinc/81/26/08/711812608.db2.gz HJJWEGKEUGKBDT-VIFPVBQESA-N 2 0 213.281 0.503 20 5 BCBDRP O=[N+]([O-])CCN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000905049238 637566047 /nfs/dbraw/zinc/56/60/47/637566047.db2.gz JDGMTIZJFOZXOK-VHSXEESVSA-N 2 0 213.281 0.480 20 5 BCBDRP O=[N+]([O-])CCN1CC[C@H](C[NH+]2CCCC2)C1 ZINC000791052979 585972740 /nfs/dbraw/zinc/97/27/40/585972740.db2.gz QPSSCGRFVIUWLV-LLVKDONJSA-N 2 0 227.308 0.681 20 5 BCBDRP C[C@@H]([NH3+])CN(C)CCn1ccc([N+](=O)[O-])n1 ZINC000863568233 589300293 /nfs/dbraw/zinc/30/02/93/589300293.db2.gz IQUTUXBIRCPWTA-MRVPVSSYSA-N 2 0 227.268 0.070 20 5 BCBDRP O=[N+]([O-])CC[NH2+]CC1CC[NH+](CC2CC2)CC1 ZINC000905381813 637783662 /nfs/dbraw/zinc/78/36/62/637783662.db2.gz NMFSXADXVBFBNY-UHFFFAOYSA-N 2 0 241.335 0.975 20 5 BCBDRP [NH3+]C1(C[NH2+]CCn2ccc([N+](=O)[O-])n2)CCC1 ZINC000342116379 181331790 /nfs/dbraw/zinc/33/17/90/181331790.db2.gz FOPHEEMICIUTBD-UHFFFAOYSA-N 2 0 239.279 0.262 20 5 BCBDRP C[C@@H](C[NH3+])N(C)CCn1cc([N+](=O)[O-])cn1 ZINC000430931931 388729441 /nfs/dbraw/zinc/72/94/41/388729441.db2.gz XVCCIYVXMARDKD-QMMMGPOBSA-N 2 0 227.268 0.070 20 5 BCBDRP C[C@H](C[NH3+])N(C)CCn1cc([N+](=O)[O-])cn1 ZINC000430931930 388730051 /nfs/dbraw/zinc/73/00/51/388730051.db2.gz XVCCIYVXMARDKD-MRVPVSSYSA-N 2 0 227.268 0.070 20 5 BCBDRP Cc1nccn1C[C@@H](C)C[NH2+]CC[N+](=O)[O-] ZINC000905054555 637572493 /nfs/dbraw/zinc/57/24/93/637572493.db2.gz JLQLUGKYRCUTAB-VIFPVBQESA-N 2 0 226.280 0.694 20 5 BCBDRP O=[N+]([O-])CC[NH2+]CCCC[N@H+]1CCC[C@H]1CO ZINC000905351046 637771828 /nfs/dbraw/zinc/77/18/28/637771828.db2.gz QPLVXNSGDDAPCO-NSHDSACASA-N 2 0 245.323 0.090 20 5 BCBDRP C[N@H+](CCn1ccc([N+](=O)[O-])n1)C1CC([NH3+])C1 ZINC000420335156 192214813 /nfs/dbraw/zinc/21/48/13/192214813.db2.gz PHKOFDNKLIBOII-UHFFFAOYSA-N 2 0 239.279 0.213 20 5 BCBDRP O=[N+]([O-])CCN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000905049240 637567640 /nfs/dbraw/zinc/56/76/40/637567640.db2.gz JDGMTIZJFOZXOK-ZJUUUORDSA-N 2 0 213.281 0.480 20 5 BCBDRP C[N@H+](CCC[NH3+])CCn1ccc([N+](=O)[O-])n1 ZINC000592473525 347790863 /nfs/dbraw/zinc/79/08/63/347790863.db2.gz AEUMGLJJTCKSRU-UHFFFAOYSA-N 2 0 227.268 0.072 20 5 BCBDRP C[C@H](C[NH3+])N(C)CCn1ccc([N+](=O)[O-])n1 ZINC000430930530 388730176 /nfs/dbraw/zinc/73/01/76/388730176.db2.gz TXPNYANSXKXBSI-MRVPVSSYSA-N 2 0 227.268 0.070 20 5 BCBDRP O=[N+]([O-])CCN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000905049236 637566112 /nfs/dbraw/zinc/56/61/12/637566112.db2.gz JDGMTIZJFOZXOK-NXEZZACHSA-N 2 0 213.281 0.480 20 5 BCBDRP CC[NH+]1CCC(CC[NH2+]CC[N+](=O)[O-])CC1 ZINC000905135251 637646437 /nfs/dbraw/zinc/64/64/37/637646437.db2.gz JJKGXJVYYDIAHZ-UHFFFAOYSA-N 2 0 229.324 0.975 20 5 BCBDRP C[NH+](C)C1CCC([NH2+]CC[N+](=O)[O-])CC1 ZINC000905288683 637739965 /nfs/dbraw/zinc/73/99/65/637739965.db2.gz OAQRMCRUEBHCMP-UHFFFAOYSA-N 2 0 215.297 0.726 20 5 BCBDRP CC[N@@H+]1CC[C@@H](N(C)CC[N+](=O)[O-])[C@H](C)C1 ZINC000929999029 646391316 /nfs/dbraw/zinc/39/13/16/646391316.db2.gz ICCUIPFZTKNVME-GHMZBOCLSA-N 2 0 229.324 0.925 20 5 BCBDRP