smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@@H](C)[N@@H+]2CCc3ncc(C[NH+]4CCCC4)n3CC2)c([N+](=O)[O-])c1 ZINC001170343429 1077953848 /nfs/dbraw/zinc/95/38/48/1077953848.db2.gz ZIHUHLXGLQPKRO-QGZVFWFLSA-N 2 1 413.522 2.885 20 5 HFBDMP COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814998 720162223 /nfs/dbraw/zinc/16/22/23/720162223.db2.gz GLPIDIZWMWLHSK-QWURRGBTSA-N 2 1 415.538 2.707 20 5 HFBDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814998 720162227 /nfs/dbraw/zinc/16/22/27/720162227.db2.gz GLPIDIZWMWLHSK-QWURRGBTSA-N 2 1 415.538 2.707 20 5 HFBDMP C[NH+]1CCN(c2cc[nH+]cc2NC(=O)Cc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1 ZINC000790872043 1078167536 /nfs/dbraw/zinc/16/75/36/1078167536.db2.gz KIPHTKZQICQTLV-UHFFFAOYSA-N 2 1 407.833 2.715 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc([N+](=O)[O-])cnc2Cl)c2c1CC[NH2+]C2 ZINC001164683446 719615777 /nfs/dbraw/zinc/61/57/77/719615777.db2.gz JBOILEHBBJKMIG-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc([N+](=O)[O-])cnc2Cl)c2c1CC[NH2+]C2 ZINC001164683446 719615787 /nfs/dbraw/zinc/61/57/87/719615787.db2.gz JBOILEHBBJKMIG-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164815000 720162830 /nfs/dbraw/zinc/16/28/30/720162830.db2.gz GLPIDIZWMWLHSK-WVDRJWPYSA-N 2 1 415.538 2.707 20 5 HFBDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164815000 720162835 /nfs/dbraw/zinc/16/28/35/720162835.db2.gz GLPIDIZWMWLHSK-WVDRJWPYSA-N 2 1 415.538 2.707 20 5 HFBDMP COC[C@@H]1C[N@H+](CC2CC2)C[C@]12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814999 720163403 /nfs/dbraw/zinc/16/34/03/720163403.db2.gz GLPIDIZWMWLHSK-UDNXBLAOSA-N 2 1 415.538 2.707 20 5 HFBDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@]12CCN(c1cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814999 720163410 /nfs/dbraw/zinc/16/34/10/720163410.db2.gz GLPIDIZWMWLHSK-UDNXBLAOSA-N 2 1 415.538 2.707 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(-c2cc([N+](=O)[O-])cc3c(Cl)ncnc32)c2c1CC[NH2+]C2 ZINC001164679969 719651251 /nfs/dbraw/zinc/65/12/51/719651251.db2.gz BOUHORFAVKGGAX-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(-c2cc([N+](=O)[O-])cc3c(Cl)ncnc32)c2c1CC[NH2+]C2 ZINC001164679969 719651268 /nfs/dbraw/zinc/65/12/68/719651268.db2.gz BOUHORFAVKGGAX-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(-c2cc3ncnc(Cl)c3cc2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164685843 719615519 /nfs/dbraw/zinc/61/55/19/719615519.db2.gz WQPJBRMNZPYOSD-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(-c2cc3ncnc(Cl)c3cc2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164685843 719615537 /nfs/dbraw/zinc/61/55/37/719615537.db2.gz WQPJBRMNZPYOSD-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(-c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)c2c1CC[NH2+]C2 ZINC001164679425 719638273 /nfs/dbraw/zinc/63/82/73/719638273.db2.gz AFPWUJRNSLSMCD-UHFFFAOYSA-N 2 1 407.478 2.723 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(-c2ccc(-c3ccc([N+](=O)[O-])cc3)nn2)c2c1CC[NH2+]C2 ZINC001164679425 719638280 /nfs/dbraw/zinc/63/82/80/719638280.db2.gz AFPWUJRNSLSMCD-UHFFFAOYSA-N 2 1 407.478 2.723 20 5 HFBDMP COc1ccc(C[C@H](C)[NH2+]C2(C[NH3+])CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC001170306560 1077947591 /nfs/dbraw/zinc/94/75/91/1077947591.db2.gz XNEKHQAYVRSULN-HNNXBMFYSA-N 2 1 422.526 2.852 20 5 HFBDMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-] ZINC000790615715 1078077055 /nfs/dbraw/zinc/07/70/55/1078077055.db2.gz RWVLYPJFBMQQIA-HNNXBMFYSA-N 2 1 414.909 2.804 20 5 HFBDMP COc1ccc(C[C@@H](C)[NH2+]C2(C[NH3+])CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC001170306561 1077947662 /nfs/dbraw/zinc/94/76/62/1077947662.db2.gz XNEKHQAYVRSULN-OAHLLOKOSA-N 2 1 422.526 2.852 20 5 HFBDMP COC[C@@H]1C[N@H+](CC2CC2)C[C@@]12CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814997 720162697 /nfs/dbraw/zinc/16/26/97/720162697.db2.gz GLPIDIZWMWLHSK-AVQVHJDXSA-N 2 1 415.538 2.707 20 5 HFBDMP COC[C@@H]1C[N@@H+](CC2CC2)C[C@@]12CCN(c1cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn1)C2 ZINC001164814997 720162708 /nfs/dbraw/zinc/16/27/08/720162708.db2.gz GLPIDIZWMWLHSK-AVQVHJDXSA-N 2 1 415.538 2.707 20 5 HFBDMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Cc1cc(F)c(Cl)cc1[N+](=O)[O-] ZINC000790615718 1078077342 /nfs/dbraw/zinc/07/73/42/1078077342.db2.gz RWVLYPJFBMQQIA-OAHLLOKOSA-N 2 1 414.909 2.804 20 5 HFBDMP COc1ccc(C[C@H](C)[N@@H+]2CCc3ncc(C[NH+]4CCCC4)n3CC2)c([N+](=O)[O-])c1 ZINC001170343427 1077953890 /nfs/dbraw/zinc/95/38/90/1077953890.db2.gz ZIHUHLXGLQPKRO-KRWDZBQOSA-N 2 1 413.522 2.885 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2ccc([N+](=O)[O-])c(Cl)n2)c2c1CC[NH2+]C2 ZINC001164683233 719612235 /nfs/dbraw/zinc/61/22/35/719612235.db2.gz HWYWIXIKTHILLC-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2ccc([N+](=O)[O-])c(Cl)n2)c2c1CC[NH2+]C2 ZINC001164683233 719612242 /nfs/dbraw/zinc/61/22/42/719612242.db2.gz HWYWIXIKTHILLC-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(-c2ccc(-c3ccccc3[N+](=O)[O-])nn2)c2c1CC[NH2+]C2 ZINC001164679525 719645457 /nfs/dbraw/zinc/64/54/57/719645457.db2.gz FHSWCDITBDKLCA-UHFFFAOYSA-N 2 1 407.478 2.723 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(-c2ccc(-c3ccccc3[N+](=O)[O-])nn2)c2c1CC[NH2+]C2 ZINC001164679525 719645468 /nfs/dbraw/zinc/64/54/68/719645468.db2.gz FHSWCDITBDKLCA-UHFFFAOYSA-N 2 1 407.478 2.723 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(-c2nc(Cl)nc3ccc([N+](=O)[O-])cc32)c2c1CC[NH2+]C2 ZINC001164685191 719615256 /nfs/dbraw/zinc/61/52/56/719615256.db2.gz SLOLEDVLCJSARL-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(Cl)nc3ccc([N+](=O)[O-])cc32)c2c1CC[NH2+]C2 ZINC001164685191 719615259 /nfs/dbraw/zinc/61/52/59/719615259.db2.gz SLOLEDVLCJSARL-UHFFFAOYSA-N 2 1 415.885 2.863 20 5 HFBDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c([N+](=O)[O-])c2)c2c1CC[NH2+]C2 ZINC001164685037 719605064 /nfs/dbraw/zinc/60/50/64/719605064.db2.gz QGGSODQYDADOAF-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c([N+](=O)[O-])c2)c2c1CC[NH2+]C2 ZINC001164685037 719605071 /nfs/dbraw/zinc/60/50/71/719605071.db2.gz QGGSODQYDADOAF-UHFFFAOYSA-N 2 1 414.844 2.923 20 5 HFBDMP