smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1c([N-]c2ccccc2F)ncnc1N1CCCC1 ZINC000040609004 183108864 /nfs/dbraw/zinc/10/88/64/183108864.db2.gz NNVMRIIAVRXCLK-UHFFFAOYSA-N -1 3 303.297 2.868 10 5 DFBEHM CN(C)N=c1nc[n-]c(Nc2ccc(Cl)cc2)c1[N+](=O)[O-] ZINC000040628732 183110411 /nfs/dbraw/zinc/11/04/11/183110411.db2.gz RNYBJWFNXQGCTO-UHFFFAOYSA-N -1 3 308.729 2.670 10 5 DFBEHM Cc1c[n-]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2o1 ZINC000005891832 181293943 /nfs/dbraw/zinc/29/39/43/181293943.db2.gz KIKAUYCQFRYPET-UHFFFAOYSA-N -1 3 303.299 2.884 10 5 DFBEHM COc1cc([O-])c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1 ZINC000006070314 181310439 /nfs/dbraw/zinc/31/04/39/181310439.db2.gz VOYHBEQAOUCNID-UHFFFAOYSA-N -1 3 302.282 2.683 10 5 biogenic,in-vitro DFBEHM NN=c1nc[n-]c(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000040650195 183114140 /nfs/dbraw/zinc/11/41/40/183114140.db2.gz NRCUEPKSOPKKNQ-UHFFFAOYSA-N -1 3 315.120 2.721 10 5 DFBEHM COC(=O)c1ccc([N-]c2ncnc(Cl)c2[N+](=O)[O-])cc1 ZINC000040571331 183104195 /nfs/dbraw/zinc/10/41/95/183104195.db2.gz IAXDAKCVPGCCLM-UHFFFAOYSA-N -1 3 308.681 2.568 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1NC1CCCC1 ZINC000040628547 183110872 /nfs/dbraw/zinc/11/08/72/183110872.db2.gz CNIAHPBHCOUANH-UHFFFAOYSA-N -1 3 300.322 2.878 10 5 DFBEHM COc1c([O-])cc2c3c(cc4ccccc4c13)N(C)C(=O)C2=O ZINC000005996059 560109249 /nfs/dbraw/zinc/10/92/49/560109249.db2.gz JGDZUWXHWYXMSD-UHFFFAOYSA-N -1 3 307.305 2.866 10 5 endogenous,in-man DFBEHM Cc1ccc(Nc2[n-]cnc(=NN(C)C)c2[N+](=O)[O-])cc1Cl ZINC000040590926 183106246 /nfs/dbraw/zinc/10/62/46/183106246.db2.gz HPXCKWLMCDMZQH-UHFFFAOYSA-N -1 3 322.756 2.979 10 5 DFBEHM Cc1c[n-]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1 ZINC000005891816 181293472 /nfs/dbraw/zinc/29/34/72/181293472.db2.gz PLMDZCGWTYVBAF-UHFFFAOYSA-N -1 3 302.315 2.619 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1N1CCCCCC1 ZINC000040610027 183108583 /nfs/dbraw/zinc/10/85/83/183108583.db2.gz WLIOBVWPYNITJX-UHFFFAOYSA-N -1 3 314.349 2.904 10 5 DFBEHM O=[N+]([O-])c1cc(Nc2ccc(F)cc2)cc(-c2nnn[n-]2)c1 ZINC000143565163 398902748 /nfs/dbraw/zinc/90/27/48/398902748.db2.gz WRZAFPXAVQYMIS-UHFFFAOYSA-N -1 3 300.253 2.658 10 5 DFBEHM O=[N+]([O-])c1cc(Nc2ccc(F)cc2)cc(-c2nn[n-]n2)c1 ZINC000143565163 398902752 /nfs/dbraw/zinc/90/27/52/398902752.db2.gz WRZAFPXAVQYMIS-UHFFFAOYSA-N -1 3 300.253 2.658 10 5 DFBEHM CCc1ccccc1Nc1[n-]cnc(=NN(C)C)c1[N+](=O)[O-] ZINC000040587055 183105985 /nfs/dbraw/zinc/10/59/85/183105985.db2.gz AAKBWMSSUAWPLD-UHFFFAOYSA-N -1 3 302.338 2.579 10 5 DFBEHM COc1cc2cccnc2c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000044450769 398644496 /nfs/dbraw/zinc/64/44/96/398644496.db2.gz BSSTUMLMKITVQY-UHFFFAOYSA-N -1 3 313.269 2.997 10 5 DFBEHM O=C([N-]c1nncs1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000021213422 182269539 /nfs/dbraw/zinc/26/95/39/182269539.db2.gz OITQFXIKTYASEU-UHFFFAOYSA-N -1 3 316.298 2.959 10 5 DFBEHM CC(C)Nc1ncnc([N-]c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000040597535 183107202 /nfs/dbraw/zinc/10/72/02/183107202.db2.gz GDEFYJNUDXAWLC-UHFFFAOYSA-N -1 3 318.293 2.857 10 5 DFBEHM CC(C)Oc1ncnc([N-]c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000040648867 183114186 /nfs/dbraw/zinc/11/41/86/183114186.db2.gz AAONUXCHQCNIGH-UHFFFAOYSA-N -1 3 319.277 2.824 10 5 DFBEHM CCc1ccc(Nc2[n-]cnc(=NN(C)C)c2[N+](=O)[O-])cc1 ZINC000040587283 183105594 /nfs/dbraw/zinc/10/55/94/183105594.db2.gz BEYLKDITHWBISG-UHFFFAOYSA-N -1 3 302.338 2.579 10 5 DFBEHM COc1cc(=O)c2c([O-])c3ccc(OC)c(OC)c3oc-2c1 ZINC000014764397 425774015 /nfs/dbraw/zinc/77/40/15/425774015.db2.gz MNLGBRDSLUAKRO-UHFFFAOYSA-N -1 3 302.282 2.678 10 5 DFBEHM COc1cc([O-])c2c(c1)oc1c(ccc(OC)c1OC)c2=O ZINC000014764397 425774017 /nfs/dbraw/zinc/77/40/17/425774017.db2.gz MNLGBRDSLUAKRO-UHFFFAOYSA-N -1 3 302.282 2.678 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2ccncc2)ncnc1Oc1cccnc1 ZINC000040586457 183106282 /nfs/dbraw/zinc/10/62/82/183106282.db2.gz XHBIABZEHLJKBN-UHFFFAOYSA-N -1 3 310.273 2.711 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1cccnc1 ZINC000040628212 183110629 /nfs/dbraw/zinc/11/06/29/183110629.db2.gz NQFPQKPDTHFTPK-UHFFFAOYSA-N -1 3 309.289 2.662 10 5 DFBEHM CCCNc1ncnc([N-]c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-] ZINC000040596939 183107124 /nfs/dbraw/zinc/10/71/24/183107124.db2.gz LNKRDISJSVBVMD-UHFFFAOYSA-N -1 3 318.293 2.859 10 5 DFBEHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000005569073 181258686 /nfs/dbraw/zinc/25/86/86/181258686.db2.gz HATQWAYWQJGOPC-UHFFFAOYSA-N -1 3 305.221 2.894 10 5 DFBEHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000005569531 181258452 /nfs/dbraw/zinc/25/84/52/181258452.db2.gz FVAHHCKNUPNTEC-UHFFFAOYSA-N -1 3 305.221 2.894 10 5 DFBEHM CCOC(=O)c1cnc2c3ccc(Cl)cc3[n-]cc-2c1=O ZINC000584597427 337374365 /nfs/dbraw/zinc/37/43/65/337374365.db2.gz GATJHQNIOAIXKE-UHFFFAOYSA-N -1 3 302.717 2.906 10 5 DFBEHM NN=c1nc[n-]c(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-] ZINC000040646698 183113315 /nfs/dbraw/zinc/11/33/15/183113315.db2.gz NKNJUPVMNBHQHN-UHFFFAOYSA-N -1 3 315.120 2.721 10 5 DFBEHM NN=c1nc[n-]c(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040646568 183113104 /nfs/dbraw/zinc/11/31/04/183113104.db2.gz DWMMHINAKDZDKP-UHFFFAOYSA-N -1 3 315.120 2.721 10 5 DFBEHM COCCNc1ncnc([N-]c2ccccc2Cl)c1[N+](=O)[O-] ZINC000040648140 183113984 /nfs/dbraw/zinc/11/39/84/183113984.db2.gz FQIMSGPFMIHOTA-UHFFFAOYSA-N -1 3 323.740 2.840 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2ccccc2Cl)ncnc1-n1ccnc1 ZINC000040648231 183114258 /nfs/dbraw/zinc/11/42/58/183114258.db2.gz HIOBGNMIRVVBEY-UHFFFAOYSA-N -1 3 316.708 2.968 10 5 DFBEHM CC(C)(C)NN=c1nc[n-]c(NCc2ccccc2)c1[N+](=O)[O-] ZINC000040599516 183107817 /nfs/dbraw/zinc/10/78/17/183107817.db2.gz NBIHFEWPPUZIPF-UHFFFAOYSA-N -1 3 316.365 2.712 10 5 DFBEHM CCOc1ncnc([N-]c2cc(OC)ccc2OC)c1[N+](=O)[O-] ZINC000040619485 183109390 /nfs/dbraw/zinc/10/93/90/183109390.db2.gz IZFHLTCUPGTNKT-UHFFFAOYSA-N -1 3 320.305 2.544 10 5 DFBEHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000040898820 183147303 /nfs/dbraw/zinc/14/73/03/183147303.db2.gz OTBCEOCRJIWNNC-UHFFFAOYSA-N -1 3 307.375 2.988 10 5 DFBEHM Cc1cc(C(=O)/N=c2\cc[n-]n2[C@@H](C)C2CC2)ccc1[N+](=O)[O-] ZINC000105724860 194121257 /nfs/dbraw/zinc/12/12/57/194121257.db2.gz KJWRHBQKXAWDJE-IRPICPOESA-N -1 3 314.345 2.745 10 5 DFBEHM Cc1c(Cl)cccc1Nc1[n-]cnc(=NN(C)C)c1[N+](=O)[O-] ZINC000040588455 183106206 /nfs/dbraw/zinc/10/62/06/183106206.db2.gz WDLZAKHJOHPUMX-UHFFFAOYSA-N -1 3 322.756 2.979 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Oc1cccnc1 ZINC000040628496 183111101 /nfs/dbraw/zinc/11/11/01/183111101.db2.gz IIYICMWFIDEIQK-UHFFFAOYSA-N -1 3 310.273 2.711 10 5 DFBEHM O=C([N-]c1ccnc2n[nH]cc21)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000089224724 426283883 /nfs/dbraw/zinc/28/38/83/426283883.db2.gz ACFGASITMCLADK-UHFFFAOYSA-N -1 3 317.692 2.772 10 5 DFBEHM NN=c1nc[n-]c(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-] ZINC000040588051 183105584 /nfs/dbraw/zinc/10/55/84/183105584.db2.gz MCNGEHCPGCDPPT-UHFFFAOYSA-N -1 3 315.120 2.721 10 5 DFBEHM CC(C)(C)OC(=O)n1[n-]c(=O)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000584646058 430477311 /nfs/dbraw/zinc/47/73/11/430477311.db2.gz MCFKVAYJEUXJBW-UHFFFAOYSA-N -1 3 305.290 2.947 10 5 DFBEHM CN(C)N=c1nc[n-]c(Nc2ccccc2Cl)c1[N+](=O)[O-] ZINC000040628709 183110832 /nfs/dbraw/zinc/11/08/32/183110832.db2.gz XRJLPQJMALLJDV-UHFFFAOYSA-N -1 3 308.729 2.670 10 5 DFBEHM CCOc1ncnc([N-]c2ccc(C(C)=O)cc2)c1[N+](=O)[O-] ZINC000040649714 183114455 /nfs/dbraw/zinc/11/44/55/183114455.db2.gz ZDXGUYUMTWNYMK-UHFFFAOYSA-N -1 3 302.290 2.730 10 5 DFBEHM COc1ccc(OC)c([N-]c2ncnc(Cl)c2[N+](=O)[O-])c1 ZINC000040571241 183104541 /nfs/dbraw/zinc/10/45/41/183104541.db2.gz QTWXSOPUDSTKCC-UHFFFAOYSA-N -1 3 310.697 2.799 10 5 DFBEHM Cc1ccc(Cl)cc1Nc1[n-]cnc(=NN(C)C)c1[N+](=O)[O-] ZINC000040592660 183106680 /nfs/dbraw/zinc/10/66/80/183106680.db2.gz DNZUKBPEBXZPLX-UHFFFAOYSA-N -1 3 322.756 2.979 10 5 DFBEHM CN(C)c1ncnc([N-]c2cccc3cccnc32)c1[N+](=O)[O-] ZINC000040608383 183108557 /nfs/dbraw/zinc/10/85/57/183108557.db2.gz QOXDLWCNNWOSIQ-UHFFFAOYSA-N -1 3 310.317 2.743 10 5 DFBEHM CCCCc1ccc(Nc2[n-]cnc(=NN)c2[N+](=O)[O-])cc1 ZINC000040581260 183105171 /nfs/dbraw/zinc/10/51/71/183105171.db2.gz NCYJHSJLGMAOFF-UHFFFAOYSA-N -1 3 302.338 2.757 10 5 DFBEHM CC(C)(C)NN=c1nc[n-]c(NNc2ccccc2)c1[N+](=O)[O-] ZINC000040624639 183111071 /nfs/dbraw/zinc/11/10/71/183111071.db2.gz AJGCEWRSKOCOCS-UHFFFAOYSA-N -1 3 317.353 2.539 10 5 DFBEHM Cc1cc(Cl)ccc1Nc1[n-]cnc(=NN(C)C)c1[N+](=O)[O-] ZINC000040590487 183106314 /nfs/dbraw/zinc/10/63/14/183106314.db2.gz HOBIZBOTUSIRHD-UHFFFAOYSA-N -1 3 322.756 2.979 10 5 DFBEHM NN=c1nc[n-]c(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-] ZINC000040591486 183106954 /nfs/dbraw/zinc/10/69/54/183106954.db2.gz WDVTTYHNHPVHMD-UHFFFAOYSA-N -1 3 315.120 2.721 10 5 DFBEHM CN(C)N=c1nc[n-]c(Nc2cccc(Cl)c2)c1[N+](=O)[O-] ZINC000040628720 183111175 /nfs/dbraw/zinc/11/11/75/183111175.db2.gz JIRFZLKMVDOIOR-UHFFFAOYSA-N -1 3 308.729 2.670 10 5 DFBEHM O=[N+]([O-])c1ccc(F)c([N-]S(=O)(=O)Cc2ccccc2)c1 ZINC000005603516 181262533 /nfs/dbraw/zinc/26/25/33/181262533.db2.gz DFSXZRXZEYGQEF-UHFFFAOYSA-N -1 3 310.306 2.676 10 5 DFBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1ccncc1 ZINC000040586363 183106079 /nfs/dbraw/zinc/10/60/79/183106079.db2.gz GAQXICGHDZSQNE-UHFFFAOYSA-N -1 3 309.289 2.662 10 5 DFBEHM Cc1cc(C(=O)/N=c2\cc[n-]n2[C@H](C)C2CC2)ccc1[N+](=O)[O-] ZINC000105724866 194121969 /nfs/dbraw/zinc/12/19/69/194121969.db2.gz KJWRHBQKXAWDJE-AFMLGWFNSA-N -1 3 314.345 2.745 10 5 DFBEHM