smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cc(S(=O)(=O)Nc2nc3ccccn3n2)cc([N+](=O)[O-])c1C ZINC000479167866 1075300536 /nfs/dbraw/zinc/30/05/36/1075300536.db2.gz RBCBDYUNTIWJOD-UHFFFAOYSA-N 0 2 405.392 1.923 20 5 HDBDLN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)C(C)(C)O ZINC000611282062 1075891537 /nfs/dbraw/zinc/89/15/37/1075891537.db2.gz HWXVAPHBFZQTTA-NSHDSACASA-N 0 2 423.447 1.990 20 5 HDBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)NCCCO)c1 ZINC000489813000 1073593358 /nfs/dbraw/zinc/59/33/58/1073593358.db2.gz UOJLHSFGVQPZKY-UHFFFAOYSA-N 0 2 409.420 1.516 20 5 HDBDLN O=C([N-]S(=O)(=O)N1CCc2ccccc21)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000729900839 1076386434 /nfs/dbraw/zinc/38/64/34/1076386434.db2.gz JTIYWGXOWUUTOF-UHFFFAOYSA-N 0 2 413.415 1.818 20 5 HDBDLN O=C(c1cc(=O)[nH][n-]1)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1 ZINC000732272456 1075686162 /nfs/dbraw/zinc/68/61/62/1075686162.db2.gz GMKKUFPGYJWVGO-UHFFFAOYSA-N 0 2 413.459 1.843 20 5 HDBDLN O=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1ccc([N+](=O)[O-])cn1 ZINC000532153574 1075256514 /nfs/dbraw/zinc/25/65/14/1075256514.db2.gz BFTWJWRHHNHQFQ-UHFFFAOYSA-N 0 2 406.405 1.894 20 5 HDBDLN Nc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)nc2ccccc12 ZINC000436863191 1075729574 /nfs/dbraw/zinc/72/95/74/1075729574.db2.gz SRQILPPWKXKWNH-UHFFFAOYSA-N 0 2 408.418 1.784 20 5 HDBDLN C[C@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000730658374 1076627093 /nfs/dbraw/zinc/62/70/93/1076627093.db2.gz WLTRHGOANDVZNB-QMMMGPOBSA-N 0 2 420.769 1.203 20 5 HDBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000731964776 1075577543 /nfs/dbraw/zinc/57/75/43/1075577543.db2.gz NKMZMLQLRDGGLI-UHFFFAOYSA-N 0 2 418.369 1.849 20 5 HDBDLN COc1ccc(CNC(=O)c2c[nH]nc2NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC000436601049 1075378782 /nfs/dbraw/zinc/37/87/82/1075378782.db2.gz HSAQTCYMEIXOLD-UHFFFAOYSA-N 0 2 411.374 2.214 20 5 HDBDLN CNC(=O)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC ZINC000732036949 1075592532 /nfs/dbraw/zinc/59/25/32/1075592532.db2.gz ZOFYKEGGZJSQOO-UHFFFAOYSA-N 0 2 422.463 1.977 20 5 HDBDLN NC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)s1 ZINC000732616421 1075802111 /nfs/dbraw/zinc/80/21/11/1075802111.db2.gz MZZOAFQEOAIKDH-UHFFFAOYSA-N 0 2 421.416 1.060 20 5 HDBDLN Cc1c(Br)cc(S(=O)(=O)Nc2cc(C(N)=O)n[nH]2)cc1[N+](=O)[O-] ZINC000611164867 1075864887 /nfs/dbraw/zinc/86/48/87/1075864887.db2.gz DOVANGUBYFESFA-UHFFFAOYSA-N 0 2 404.202 1.289 20 5 HDBDLN C[C@@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000730657383 1076625338 /nfs/dbraw/zinc/62/53/38/1076625338.db2.gz DMQVMPWDEAIPGD-MRVPVSSYSA-N 0 2 420.769 1.203 20 5 HDBDLN CCOc1cc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c([N+](=O)[O-])cc1OCC ZINC000731964014 1075578112 /nfs/dbraw/zinc/57/81/12/1075578112.db2.gz DXWLKTUPDQOEGZ-UHFFFAOYSA-N 0 2 402.367 1.416 20 5 HDBDLN O=C([N-]S(=O)(=O)c1ccc(Cl)cn1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000732611698 1075800673 /nfs/dbraw/zinc/80/06/73/1075800673.db2.gz SLTZDLLXAZJQLQ-UHFFFAOYSA-N 0 2 407.795 1.948 20 5 HDBDLN Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cc1C ZINC000731782277 1075523411 /nfs/dbraw/zinc/52/34/11/1075523411.db2.gz MAOGSSJITMNDRN-UHFFFAOYSA-N 0 2 404.448 1.949 20 5 HDBDLN COc1ccc(S(=O)(=O)Nc2ccc(N3CCNC(=O)C3)cc2)c([N+](=O)[O-])c1 ZINC000731782478 1075522900 /nfs/dbraw/zinc/52/29/00/1075522900.db2.gz RNLNPBBYUYEFPG-UHFFFAOYSA-N 0 2 406.420 1.340 20 5 HDBDLN C[C@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000730657385 1076625198 /nfs/dbraw/zinc/62/51/98/1076625198.db2.gz DMQVMPWDEAIPGD-QMMMGPOBSA-N 0 2 420.769 1.203 20 5 HDBDLN C[C@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000730660083 1076630778 /nfs/dbraw/zinc/63/07/78/1076630778.db2.gz YBKPEAHMOXYDPW-VIFPVBQESA-N 0 2 411.334 1.334 20 5 HDBDLN Cn1nnnc1COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000733428986 1076067595 /nfs/dbraw/zinc/06/75/95/1076067595.db2.gz DJLSQFGTNULHSZ-UHFFFAOYSA-N 0 2 418.391 1.276 20 5 HDBDLN Cc1c(Br)cc(S(=O)(=O)Nc2nc3ncccn3n2)cc1[N+](=O)[O-] ZINC000438803661 1075834105 /nfs/dbraw/zinc/83/41/05/1075834105.db2.gz GSZAVEJPDCUIOV-UHFFFAOYSA-N 0 2 413.213 1.904 20 5 HDBDLN CCOC(=O)c1sc(CNS(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])nc1C ZINC000611106539 1075838237 /nfs/dbraw/zinc/83/82/37/1075838237.db2.gz SUUMFVNCQDLDEP-UHFFFAOYSA-N 0 2 403.442 1.231 20 5 HDBDLN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)Nc1nc(CN2CCOCC2)cs1 ZINC000727243787 1076088766 /nfs/dbraw/zinc/08/87/66/1076088766.db2.gz XRLRVKSPAADYEK-UHFFFAOYSA-N 0 2 402.429 1.823 20 5 HDBDLN NC(=O)c1cnc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)s1 ZINC000727247716 1076089014 /nfs/dbraw/zinc/08/90/14/1076089014.db2.gz KBEQDKRCYMEHDG-UHFFFAOYSA-N 0 2 407.227 1.714 20 5 HDBDLN C[C@@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000730658373 1076627044 /nfs/dbraw/zinc/62/70/44/1076627044.db2.gz WLTRHGOANDVZNB-MRVPVSSYSA-N 0 2 420.769 1.203 20 5 HDBDLN Cn1c(C(=O)Nc2nnc(NS(=O)(=O)c3ccccc3)s2)ccc1[N+](=O)[O-] ZINC000603931235 1075592611 /nfs/dbraw/zinc/59/26/11/1075592611.db2.gz XYCOPXJKIYSETL-UHFFFAOYSA-N 0 2 408.421 1.838 20 5 HDBDLN O=C(CCn1cc([N+](=O)[O-])cn1)Nc1nnc(NS(=O)(=O)c2ccccc2)s1 ZINC000509139400 1073707795 /nfs/dbraw/zinc/70/77/95/1073707795.db2.gz NRSFEISCUPQPHV-UHFFFAOYSA-N 0 2 423.436 1.472 20 5 HDBDLN NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])cn1 ZINC000611305105 1075895938 /nfs/dbraw/zinc/89/59/38/1075895938.db2.gz QUAIOIZEBXSKLO-UHFFFAOYSA-N 0 2 401.198 1.652 20 5 HDBDLN Cn1c(=O)c2ccc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2[nH]c1=S ZINC000728148511 1076347254 /nfs/dbraw/zinc/34/72/54/1076347254.db2.gz AFQSDSHMWCXXTD-UHFFFAOYSA-N 0 2 414.399 1.926 20 5 HDBDLN O=[N+]([O-])c1cc2c(cc1S(=O)(=O)Nc1noc(-c3cccs3)n1)OCCO2 ZINC000548145909 1075288631 /nfs/dbraw/zinc/28/86/31/1075288631.db2.gz ZRNFAIQXVQXKEM-UHFFFAOYSA-N 0 2 410.389 2.278 20 5 HDBDLN O=C(OCCn1cncn1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000727183221 1076074982 /nfs/dbraw/zinc/07/49/82/1076074982.db2.gz DSIWFYXUWHAUAZ-UHFFFAOYSA-N 0 2 417.403 1.844 20 5 HDBDLN C[C@@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000730660082 1076630818 /nfs/dbraw/zinc/63/08/18/1076630818.db2.gz YBKPEAHMOXYDPW-SECBINFHSA-N 0 2 411.334 1.334 20 5 HDBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F ZINC000731970966 1075579994 /nfs/dbraw/zinc/57/99/94/1075579994.db2.gz PUQSIFGSUZBAGQ-UHFFFAOYSA-N 0 2 410.312 1.571 20 5 HDBDLN COC(=O)CCc1nnc(NS(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)s1 ZINC000543642518 1075248533 /nfs/dbraw/zinc/24/85/33/1075248533.db2.gz QEXZSCBUJAFTAN-UHFFFAOYSA-N 0 2 400.438 1.970 20 5 HDBDLN Nc1nc(CN2CCN(C(=O)c3cc(O)ccc3[N+](=O)[O-])CC2)nc2ccccc12 ZINC000477470442 1075729333 /nfs/dbraw/zinc/72/93/33/1075729333.db2.gz LMBCVSXIEHWZEM-UHFFFAOYSA-N 0 2 408.418 1.784 20 5 HDBDLN CCOC(=O)[C@@]1(NS(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])CCc2ccccc21 ZINC000611107563 1075833066 /nfs/dbraw/zinc/83/30/66/1075833066.db2.gz QYHNHNBFWLCWOV-QGZVFWFLSA-N 0 2 408.436 1.494 20 5 HDBDLN CCOC(=O)[C@]1(NS(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])CCc2ccccc21 ZINC000611107562 1075839702 /nfs/dbraw/zinc/83/97/02/1075839702.db2.gz QYHNHNBFWLCWOV-KRWDZBQOSA-N 0 2 408.436 1.494 20 5 HDBDLN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)C(C)(C)O ZINC000611282061 1075891469 /nfs/dbraw/zinc/89/14/69/1075891469.db2.gz HWXVAPHBFZQTTA-LLVKDONJSA-N 0 2 423.447 1.990 20 5 HDBDLN NC(=O)c1cnc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])s1 ZINC000727247534 1076088987 /nfs/dbraw/zinc/08/89/87/1076088987.db2.gz BKODQKVHNCTUNN-UHFFFAOYSA-N 0 2 407.227 1.714 20 5 HDBDLN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1cccc(C(=O)N2CCCC2)n1 ZINC000439185333 1075217247 /nfs/dbraw/zinc/21/72/47/1075217247.db2.gz DPEVRGRKDDJFCO-UHFFFAOYSA-N 0 2 407.390 2.263 20 5 HDBDLN COc1cccc(-c2nc(=NC(=O)C(=O)NCc3ccccc3[N+](=O)[O-])s[nH]2)c1 ZINC000543532228 1074025863 /nfs/dbraw/zinc/02/58/63/1074025863.db2.gz BATOZRZBFXPEMY-UHFFFAOYSA-N 0 2 413.415 1.799 20 5 HDBDLN O=C(NCCNc1ncnc2ccc([N+](=O)[O-])cc21)C1=NN(c2ccccc2)CC1=O ZINC000549791544 1074746629 /nfs/dbraw/zinc/74/66/29/1074746629.db2.gz YSDIIEWHOWIFQK-UHFFFAOYSA-N 0 2 419.401 2.271 20 5 HDBDLN O=C([N-]S(=O)(=O)c1cc([N+](=O)[O-])cs1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000732623286 1075809551 /nfs/dbraw/zinc/80/95/51/1075809551.db2.gz PQHRRPMRVQHONZ-UHFFFAOYSA-N 0 2 423.388 1.869 20 5 HDBDLN