smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)[C@]2(CCCc3ccc([N+](=O)[O-])cc32)N1 ZINC000001567853 296359092 /nfs/dbraw/zinc/35/90/92/296359092.db2.gz JWHOMWPQBYUNHF-GFCCVEGCSA-N -1 3 261.237 0.966 40 5 CCBBHM O=c1[n-]n2c(=O)c3nonc3nc2c2ccccc12 ZINC000003157223 285202870 /nfs/dbraw/zinc/20/28/70/285202870.db2.gz RCDPKKLXLWHYAP-UHFFFAOYSA-N -1 3 255.193 0.072 40 5 CCBBHM CN(C)CCn1c2ccccc2nc2c(=O)[n-]c(=O)nc1-2 ZINC000001670971 347959802 /nfs/dbraw/zinc/95/98/02/347959802.db2.gz XFMDZQIHOAZCBR-UHFFFAOYSA-N -1 3 285.307 0.146 40 5 CCBBHM O=c1cc(NCc2cccc([N+](=O)[O-])c2)[nH]c(=O)[n-]1 ZINC000001748334 347962752 /nfs/dbraw/zinc/96/27/52/347962752.db2.gz RZFJBZKQAJYYAW-UHFFFAOYSA-N -1 3 262.225 0.584 40 5 CCBBHM N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000013545024 348027711 /nfs/dbraw/zinc/02/77/11/348027711.db2.gz JPSVAMXHSUXSEY-QMMMGPOBSA-N -1 3 253.214 0.335 40 5 CCBBHM COc1c([N+](=O)[O-])cc2[nH]c(=O)c([O-])nc2c1[N+](=O)[O-] ZINC000059391011 388935349 /nfs/dbraw/zinc/93/53/49/388935349.db2.gz SZSDXALMLAEOGD-UHFFFAOYSA-N -1 3 282.168 0.866 40 5 CCBBHM COc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[n-]c2c1[N+](=O)[O-] ZINC000059391011 388935354 /nfs/dbraw/zinc/93/53/54/388935354.db2.gz SZSDXALMLAEOGD-UHFFFAOYSA-N -1 3 282.168 0.866 40 5 CCBBHM N[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000004899644 170037744 /nfs/dbraw/zinc/03/77/44/170037744.db2.gz OVCIKXKSHVVZSW-QMMMGPOBSA-N -1 3 253.214 0.335 40 5 CCBBHM N[C@@H](CSc1nc2ccccn2c1[N+](=O)[O-])C(=O)[O-] ZINC000003954532 347988275 /nfs/dbraw/zinc/98/82/75/347988275.db2.gz DSQHYQZBKPIFIF-LURJTMIESA-N -1 3 282.281 0.747 40 5 in-vitro CCBBHM O=c1cc(NCc2ccccc2[N+](=O)[O-])[nH]c(=O)[n-]1 ZINC000001749268 347962706 /nfs/dbraw/zinc/96/27/06/347962706.db2.gz UMOZZYPYLAHZIH-UHFFFAOYSA-N -1 3 262.225 0.584 40 5 CCBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCO ZINC000003159882 347979403 /nfs/dbraw/zinc/97/94/03/347979403.db2.gz UYGHQVHALJJGDG-UHFFFAOYSA-N -1 3 260.271 0.256 40 5 CCBBHM O=C([N-]c1ncnc2ncnn21)c1ccc([N+](=O)[O-])cc1 ZINC000020674164 275002951 /nfs/dbraw/zinc/00/29/51/275002951.db2.gz CBVBBOUTPZVCCK-UHFFFAOYSA-N -1 3 285.223 0.680 40 5 CCBBHM O=C1[N-]C(=O)[C@@]2(CCCc3c([N+](=O)[O-])cccc32)N1 ZINC000001567854 280280126 /nfs/dbraw/zinc/28/01/26/280280126.db2.gz PICBBORGJGXVKD-LBPRGKRZSA-N -1 3 261.237 0.966 40 5 CCBBHM O=c1[n-]c2c(cc([N+](=O)[O-])c(Cl)c2[N+](=O)[O-])[nH]c1=O ZINC000141190575 350453785 /nfs/dbraw/zinc/45/37/85/350453785.db2.gz TZVARWCEARSIEP-UHFFFAOYSA-N -1 3 286.587 0.686 40 5 CCBBHM O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCNCC1 ZINC000059489760 262389339 /nfs/dbraw/zinc/38/93/39/262389339.db2.gz HOCFJCJKVIGHKV-UHFFFAOYSA-N -1 3 296.239 0.611 40 5 CCBBHM O=C1[N-]C(=O)[C@@]2(CCCc3ccc([N+](=O)[O-])cc32)N1 ZINC000006513509 296358464 /nfs/dbraw/zinc/35/84/64/296358464.db2.gz JWHOMWPQBYUNHF-LBPRGKRZSA-N -1 3 261.237 0.966 40 5 CCBBHM N[C@H](CSc1nc2ccccn2c1[N+](=O)[O-])C(=O)[O-] ZINC000001566449 347955857 /nfs/dbraw/zinc/95/58/57/347955857.db2.gz DSQHYQZBKPIFIF-ZCFIWIBFSA-N -1 3 282.281 0.747 40 5 in-vitro CCBBHM CN1CCN([C@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000057607268 348612718 /nfs/dbraw/zinc/61/27/18/348612718.db2.gz GOZWWMYAVQIJDX-CYBMUJFWSA-N -1 3 293.323 0.838 40 5 CCBBHM COc1cc([N+](=O)[O-])c(OC)c2c(=O)[n-]c(=O)[nH]c12 ZINC000001608434 388754284 /nfs/dbraw/zinc/75/42/84/388754284.db2.gz WXDIFMXWKDUSNZ-UHFFFAOYSA-N -1 3 267.197 0.142 40 5 CCBBHM COc1ccc([N+](=O)[O-])c(-c2c[nH]c(=O)[n-]c2=O)c1 ZINC000044138655 286381052 /nfs/dbraw/zinc/38/10/52/286381052.db2.gz LXXWQPXSLYWQMP-UHFFFAOYSA-N -1 3 263.209 0.647 40 5 CCBBHM Cc1nc2cc3nc4[nH]c(=O)[n-]c(=O)c4nc3cc2[nH]1 ZINC000006816736 282054812 /nfs/dbraw/zinc/05/48/12/282054812.db2.gz IJPSLRIGMXTDPY-UHFFFAOYSA-N -1 3 268.236 0.344 40 5 CCBBHM CC(=O)[N-]C1=NN[C@@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000008555204 348012801 /nfs/dbraw/zinc/01/28/01/348012801.db2.gz ZIYIJXKFFXXYEZ-SECBINFHSA-N -1 3 250.214 0.620 40 5 CCBBHM O=[N+]([O-])N=c1[nH]onc1-c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000408719203 411809999 /nfs/dbraw/zinc/80/99/99/411809999.db2.gz AGHAWZLESBBUQQ-UHFFFAOYSA-N -1 3 291.183 1.125 40 5 CCBBHM O=[N+]([O-])N=c1[nH]onc1-c1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000408719203 411810000 /nfs/dbraw/zinc/81/00/00/411810000.db2.gz AGHAWZLESBBUQQ-UHFFFAOYSA-N -1 3 291.183 1.125 40 5 CCBBHM CN1CCN([C@@H](Cc2cccc([N+](=O)[O-])c2)C(=O)[O-])CC1 ZINC000057607266 348612344 /nfs/dbraw/zinc/61/23/44/348612344.db2.gz GOZWWMYAVQIJDX-ZDUSSCGKSA-N -1 3 293.323 0.838 40 5 CCBBHM COCCNC(=S)NN=c1[n-]cccc1[N+](=O)[O-] ZINC000408585078 230407276 /nfs/dbraw/zinc/40/72/76/230407276.db2.gz BZMHWWDSUQPTPK-UHFFFAOYSA-N -1 3 271.302 0.427 40 5 CCBBHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000001734397 291457188 /nfs/dbraw/zinc/45/71/88/291457188.db2.gz ZSAXNFMABSSCMU-UHFFFAOYSA-N -1 3 290.235 0.532 40 5 CCBBHM N[C@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521528 347996681 /nfs/dbraw/zinc/99/66/81/347996681.db2.gz JXQXNQKTUGNZLD-SECBINFHSA-N -1 3 267.241 0.725 40 5 CCBBHM O=c1[n-]c(=O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH]1 ZINC000004707364 170002885 /nfs/dbraw/zinc/00/28/85/170002885.db2.gz MBLMDTYNUMJPSS-UHFFFAOYSA-N -1 3 293.195 0.623 40 5 CCBBHM CN1CCC([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000014252231 348034645 /nfs/dbraw/zinc/03/46/45/348034645.db2.gz VUVWYESMTQAGOV-UHFFFAOYSA-N -1 3 299.352 0.967 40 5 CCBBHM CC(C)Cn1[n-]ccc1=NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000102816340 349685306 /nfs/dbraw/zinc/68/53/06/349685306.db2.gz WMKMVNDQXUQBTJ-RVDMUPIBSA-N -1 3 292.299 0.704 40 5 CCBBHM O=C1[N-]C(=O)[C@]2(CCCc3c([N+](=O)[O-])cccc32)N1 ZINC000005639715 296359144 /nfs/dbraw/zinc/35/91/44/296359144.db2.gz PICBBORGJGXVKD-GFCCVEGCSA-N -1 3 261.237 0.966 40 5 CCBBHM C=Cn1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000010119595 348014600 /nfs/dbraw/zinc/01/46/00/348014600.db2.gz HFOZUYKVPVXABR-UHFFFAOYSA-N -1 3 260.213 0.934 40 5 CCBBHM CC(=O)[N-]C1=NN[C@H](c2cccc([N+](=O)[O-])c2)O1 ZINC000008555203 348012657 /nfs/dbraw/zinc/01/26/57/348012657.db2.gz ZIYIJXKFFXXYEZ-VIFPVBQESA-N -1 3 250.214 0.620 40 5 CCBBHM