smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)C(=N[N-]c2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O ZINC000004972474 181181890 /nfs/dbraw/zinc/18/18/90/181181890.db2.gz ANFZKQSIKLMDKK-UHFFFAOYSA-N -1 1 305.250 0.413 40 30 DCEBMM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000408915160 527092348 /nfs/dbraw/zinc/09/23/48/527092348.db2.gz VMAJHVWCMVBMFX-FMIVXFBMSA-N -1 1 300.339 0.955 40 30 DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000016138317 395690210 /nfs/dbraw/zinc/69/02/10/395690210.db2.gz OWEQTZSJQLILEJ-DHZHZOJOSA-N -1 1 315.285 0.945 40 30 DCEBMM Cc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1C(=O)[O-] ZINC000038290813 395732046 /nfs/dbraw/zinc/73/20/46/395732046.db2.gz UGXCATHNVKWPFN-UHFFFAOYSA-N -1 1 306.303 0.832 40 30 DCEBMM CCOC(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C ZINC000002513921 395681616 /nfs/dbraw/zinc/68/16/16/395681616.db2.gz ZXPKRPDKCIKQOF-UHFFFAOYSA-N -1 1 301.324 0.423 40 30 DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000006780772 181386620 /nfs/dbraw/zinc/38/66/20/181386620.db2.gz OWEQTZSJQLILEJ-FLIBITNWSA-N -1 1 315.285 0.945 40 30 DCEBMM COC1(OC)C(NC(=O)c2ccccc2[O-])=CC(=O)[C@@H]2O[C@@H]21 ZINC000044560066 415220930 /nfs/dbraw/zinc/22/09/30/415220930.db2.gz QEWNFXQPRKSOEB-STQMWFEESA-N -1 1 305.286 0.345 40 30 DCEBMM COC1(OC)C(NC(=O)c2ccccc2[O-])=CC(=O)[C@H]2O[C@H]21 ZINC000044560068 415220129 /nfs/dbraw/zinc/22/01/29/415220129.db2.gz QEWNFXQPRKSOEB-CHWSQXEVSA-N -1 1 305.286 0.345 40 30 DCEBMM CC(=Nn1c([O-])cc(=O)[nH]c1=S)c1ccc([N+](=O)[O-])cc1 ZINC000005620784 181264343 /nfs/dbraw/zinc/26/43/43/181264343.db2.gz QDHGRPAYQUNJRF-VGOFMYFVSA-N -1 1 306.303 0.952 40 30 DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2ccccc2C(=O)[O-])C1=O ZINC000209854191 1177411002 /nfs/dbraw/zinc/41/10/02/1177411002.db2.gz ZHPVESCURVKKOC-CSKARUKUSA-N -1 1 315.285 0.945 40 30 DCEBMM C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(O)cc1O ZINC000006691633 181370887 /nfs/dbraw/zinc/37/08/87/181370887.db2.gz ASTQZAVMJUHWBB-WRCICQQISA-N -1 1 323.330 0.884 40 30 DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2ccccc2C(=O)[O-])C1=O ZINC000016138323 395690184 /nfs/dbraw/zinc/69/01/84/395690184.db2.gz ZHPVESCURVKKOC-NTMALXAHSA-N -1 1 315.285 0.945 40 30 DCEBMM C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(O)cc1O ZINC000006691629 181370758 /nfs/dbraw/zinc/37/07/58/181370758.db2.gz ASTQZAVMJUHWBB-YSIZRHRHSA-N -1 1 323.330 0.884 40 30 DCEBMM COc1cc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)ccc1O ZINC000006693991 181370679 /nfs/dbraw/zinc/37/06/79/181370679.db2.gz JTUNIYDQZQSRSO-FZSIALSZSA-N -1 1 300.278 0.806 40 30 DCEBMM COc1cc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)ccc1O ZINC000035188428 522008024 /nfs/dbraw/zinc/00/80/24/522008024.db2.gz JTUNIYDQZQSRSO-BNCCVWRVSA-N -1 1 300.278 0.806 40 30 DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2cccc(C(=O)[O-])c2)C1=O ZINC000016138319 395690219 /nfs/dbraw/zinc/69/02/19/395690219.db2.gz LRRZOSWNLLTPOP-DHZHZOJOSA-N -1 1 315.285 0.945 40 30 DCEBMM O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=CC(=O)[C@H]1[N@@H+]2Cc1ccccc1 ZINC000057680547 304160088 /nfs/dbraw/zinc/16/00/88/304160088.db2.gz RIJSDQUHLSYCDR-IGHBBLSQSA-N -1 1 301.298 0.780 40 30 in-vitro DCEBMM O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=CC(=O)[C@H]1[N@H+]2Cc1ccccc1 ZINC000057680547 304160090 /nfs/dbraw/zinc/16/00/90/304160090.db2.gz RIJSDQUHLSYCDR-IGHBBLSQSA-N -1 1 301.298 0.780 40 30 in-vitro DCEBMM C=CCN1C(=O)NC(=O)C(=CNc2cccc(C(=O)[O-])c2)C1=O ZINC000209854120 1177411389 /nfs/dbraw/zinc/41/13/89/1177411389.db2.gz LRRZOSWNLLTPOP-FLIBITNWSA-N -1 1 315.285 0.945 40 30 DCEBMM O=C([O-])CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O ZINC000016430335 415155351 /nfs/dbraw/zinc/15/53/51/415155351.db2.gz AOCLKLOOJJFEKK-CZALDQMUSA-N -1 1 312.263 0.584 40 30 DCEBMM C=CCN1C(=O)C(=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000409385629 417166192 /nfs/dbraw/zinc/16/61/92/417166192.db2.gz BJAOAQIXYWRSMV-UHFFFAOYSA-N -1 1 313.338 0.504 40 30 DCEBMM C#CCOc1c(C=C2C(=O)[N-]C(=S)NC2=O)cccc1OC ZINC000096193618 1175868495 /nfs/dbraw/zinc/86/84/95/1175868495.db2.gz XLFCAZGQLXEMNU-UHFFFAOYSA-N -1 1 316.338 0.622 40 30 DCEBMM C#CCOc1cc(OC)ccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000408875608 527091690 /nfs/dbraw/zinc/09/16/90/527091690.db2.gz KPPDEWPZSTYAGR-UHFFFAOYSA-N -1 1 316.338 0.622 40 30 DCEBMM Cc1ccc(C(=O)[O-])cc1NN=C1C(=O)NC(=S)NC1=O ZINC000038290758 395731762 /nfs/dbraw/zinc/73/17/62/395731762.db2.gz PSHKSLAVOZSJPZ-UHFFFAOYSA-N -1 1 306.303 0.832 40 30 DCEBMM CCOC(=O)CNC(=O)c1n[n-]c2c1C(=O)C(Cl)=CC2=O ZINC000004879362 181167696 /nfs/dbraw/zinc/16/76/96/181167696.db2.gz DYUWEVFTPXXCSM-UHFFFAOYSA-N -1 1 311.681 0.204 40 30 DCEBMM CCOC(=O)CNC(=O)c1[n-]nc2c1C(=O)C(Cl)=CC2=O ZINC000004879362 181167697 /nfs/dbraw/zinc/16/76/97/181167697.db2.gz DYUWEVFTPXXCSM-UHFFFAOYSA-N -1 1 311.681 0.204 40 30 DCEBMM O=C([O-])CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O ZINC000016430338 415154681 /nfs/dbraw/zinc/15/46/81/415154681.db2.gz AOCLKLOOJJFEKK-YDACCABYSA-N -1 1 312.263 0.584 40 30 DCEBMM COC(=O)c1ccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005817856 395682886 /nfs/dbraw/zinc/68/28/86/395682886.db2.gz DBVOCXYTDXDQFW-UHFFFAOYSA-N -1 1 306.303 0.612 40 30 DCEBMM COC(=O)c1ccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005817856 395682887 /nfs/dbraw/zinc/68/28/87/395682887.db2.gz DBVOCXYTDXDQFW-UHFFFAOYSA-N -1 1 306.303 0.612 40 30 DCEBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC#N ZINC000096193597 395748370 /nfs/dbraw/zinc/74/83/70/395748370.db2.gz NIDWRELJRYPTQY-UHFFFAOYSA-N -1 1 317.326 0.512 40 30 DCEBMM Cc1cc(C(=O)[O-])ccc1NN=C1C(=O)NC(=S)NC1=O ZINC000038290757 301155134 /nfs/dbraw/zinc/15/51/34/301155134.db2.gz VWDVHYMGCGLSKF-UHFFFAOYSA-N -1 1 306.303 0.832 40 30 DCEBMM