smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O ZINC000409005826 560664547 /nfs/dbraw/zinc/66/45/47/560664547.db2.gz GMCZUPZLQQFTLK-BOPFTXTBSA-N 0 1 414.439 3.978 40 5 HHBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000019929195 568585653 /nfs/dbraw/zinc/58/56/53/568585653.db2.gz CYPURNRTPFCPOH-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN CCOc1cc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000222570295 568763914 /nfs/dbraw/zinc/76/39/14/568763914.db2.gz FIBWINWCTQEXCC-GOPGUHFVSA-N 0 1 400.460 3.683 40 5 HHBBMN CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000222653312 568766868 /nfs/dbraw/zinc/76/68/68/568766868.db2.gz UTTWTUGJHRNNFU-OAUYIBNBSA-N 0 1 400.460 3.683 40 5 HHBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408583251 559220058 /nfs/dbraw/zinc/22/00/58/559220058.db2.gz SWTUBAUFSIDCHG-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409202033 560693233 /nfs/dbraw/zinc/69/32/33/560693233.db2.gz NUNZAQPIKZZPFI-ATVHPVEESA-N 0 1 414.439 3.978 40 5 HHBBMN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000260784089 568738893 /nfs/dbraw/zinc/73/88/93/568738893.db2.gz UTTWTUGJHRNNFU-JLZZUVOBSA-N 0 1 400.460 3.683 40 5 HHBBMN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000006352407 557699927 /nfs/dbraw/zinc/69/99/27/557699927.db2.gz MIQMTBDGZCSTOJ-UHFFFAOYSA-N 0 1 411.439 3.956 40 5 HHBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000019928169 568585715 /nfs/dbraw/zinc/58/57/15/568585715.db2.gz KXOFJUUQGCBWEH-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000260784083 568738888 /nfs/dbraw/zinc/73/88/88/568738888.db2.gz UTTWTUGJHRNNFU-DQYPLSBCSA-N 0 1 400.460 3.683 40 5 HHBBMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 ZINC000000853584 568711737 /nfs/dbraw/zinc/71/17/37/568711737.db2.gz CABZRIXVSLKXSJ-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O ZINC000409007688 560664750 /nfs/dbraw/zinc/66/47/50/560664750.db2.gz QRWJNAUKZSCNNY-YBEGLDIGSA-N 0 1 400.412 3.588 40 5 HHBBMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106680487 560893030 /nfs/dbraw/zinc/89/30/30/560893030.db2.gz OICIEYWLTAHIKS-YBEGLDIGSA-N 0 1 400.412 3.936 40 5 HHBBMN Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cccc1[N+](=O)[O-] ZINC000409411248 560721436 /nfs/dbraw/zinc/72/14/36/560721436.db2.gz VFYSVXXOYSFVLM-UHFFFAOYSA-N 0 1 411.439 3.956 40 5 HHBBMN COc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)c([N+](=O)[O-])c1 ZINC000019928167 568585950 /nfs/dbraw/zinc/58/59/50/568585950.db2.gz HWAKQJKTUVTMGY-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000020479435 568612480 /nfs/dbraw/zinc/61/24/80/568612480.db2.gz PZWRZUIPTLBNBP-UHFFFAOYSA-N 0 1 404.342 3.694 40 5 HHBBMN CC(=O)[C@H]1[C@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000009312883 569392256 /nfs/dbraw/zinc/39/22/56/569392256.db2.gz VSFJRMLOGUIBII-OKYOBFRVSA-N 0 1 414.259 3.540 40 5 HHBBMN CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000222570102 568763757 /nfs/dbraw/zinc/76/37/57/568763757.db2.gz FIBWINWCTQEXCC-YMRXKLBXSA-N 0 1 400.460 3.683 40 5 HHBBMN O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1cccc([N+](=O)[O-])c1 ZINC000020765376 568641725 /nfs/dbraw/zinc/64/17/25/568641725.db2.gz CJIHQJSNVAAKOX-UHFFFAOYSA-N 0 1 407.249 3.964 40 5 HHBBMN N[C@@H](CSCc1ccccc1)C(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000004521201 557563067 /nfs/dbraw/zinc/56/30/67/557563067.db2.gz LCIHHQRYUNDZKY-IBGZPJMESA-N 0 1 403.507 3.881 40 5 HHBBMN COc1cc(OC)cc(-c2n[nH]c(Sc3ccc([N+](=O)[O-])cc3C(C)=O)n2)c1 ZINC000408581604 559220103 /nfs/dbraw/zinc/22/01/03/559220103.db2.gz JLVIXDOMIRBVEL-UHFFFAOYSA-N 0 1 400.416 3.751 40 5 HHBBMN O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000223265609 568933849 /nfs/dbraw/zinc/93/38/49/568933849.db2.gz FDQKQWYCNWOJIA-UHFFFAOYSA-N 0 1 423.450 3.599 40 5 HHBBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000019929198 568585676 /nfs/dbraw/zinc/58/56/76/568585676.db2.gz ZXVBWTQVWOFGKV-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2)cc1 ZINC000009010164 569391141 /nfs/dbraw/zinc/39/11/41/569391141.db2.gz VUQQLAGISXDFGP-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O ZINC000409140122 560683295 /nfs/dbraw/zinc/68/32/95/560683295.db2.gz CXERZRBZWVGSQI-GZTJUZNOSA-N 0 1 414.439 3.978 40 5 HHBBMN CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000260759228 568737676 /nfs/dbraw/zinc/73/76/76/568737676.db2.gz FIBWINWCTQEXCC-ZTFRIQLXSA-N 0 1 400.460 3.683 40 5 HHBBMN CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000222653493 568766834 /nfs/dbraw/zinc/76/68/34/568766834.db2.gz UTTWTUGJHRNNFU-JCURWCKSSA-N 0 1 400.460 3.683 40 5 HHBBMN O=c1oc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc21 ZINC000010109669 569395193 /nfs/dbraw/zinc/39/51/93/569395193.db2.gz PENDKPWCNNYSRW-UHFFFAOYSA-N 0 1 423.406 3.564 40 5 HHBBMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000408583928 559220133 /nfs/dbraw/zinc/22/01/33/559220133.db2.gz YUJRBJSCWDTLCP-UHFFFAOYSA-N 0 1 413.459 3.818 40 5 HHBBMN O=Cc1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c2cc(Br)ccc2O)n1 ZINC000408608915 559221269 /nfs/dbraw/zinc/22/12/69/559221269.db2.gz XPQYDNBJKLAJEY-UHFFFAOYSA-N 0 1 421.232 3.812 40 5 HHBBMN O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1 ZINC000001327422 560573469 /nfs/dbraw/zinc/57/34/69/560573469.db2.gz WMWICLYHSFFVTJ-UHFFFAOYSA-N 0 1 420.878 3.693 40 5 HHBBMN CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 ZINC000017087312 569273131 /nfs/dbraw/zinc/27/31/31/569273131.db2.gz DKQIWXGNOMDLGD-UHFFFAOYSA-N 0 1 406.442 3.859 40 5 HHBBMN CC(C)Cn1ccc2nc3ccn(-c4nnc(C5CCCCC5)[nH]4)c(=O)c3cc2c1=O ZINC000040399019 519515480 /nfs/dbraw/zinc/51/54/80/519515480.db2.gz JUQNAGUAEOXHNF-UHFFFAOYSA-N 0 1 418.501 3.522 40 5 HHBBMN CC(C)Cn1ccc2nc3ccn(-c4n[nH]c(C5CCCCC5)n4)c(=O)c3cc2c1=O ZINC000040399019 519515489 /nfs/dbraw/zinc/51/54/89/519515489.db2.gz JUQNAGUAEOXHNF-UHFFFAOYSA-N 0 1 418.501 3.522 40 5 HHBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000020051099 568586706 /nfs/dbraw/zinc/58/67/06/568586706.db2.gz QLOTUVSEGBTKRU-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN CCOc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000222570236 568763642 /nfs/dbraw/zinc/76/36/42/568763642.db2.gz FIBWINWCTQEXCC-MZPVMMEZSA-N 0 1 400.460 3.683 40 5 HHBBMN CCOc1cc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000222570176 568763745 /nfs/dbraw/zinc/76/37/45/568763745.db2.gz FIBWINWCTQEXCC-JECHBYEQSA-N 0 1 400.460 3.683 40 5 HHBBMN COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409008409 559237324 /nfs/dbraw/zinc/23/73/24/559237324.db2.gz YBJNTOLGDBJVLI-WJDWOHSUSA-N 0 1 400.412 3.588 40 5 HHBBMN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000222653432 568766894 /nfs/dbraw/zinc/76/68/94/568766894.db2.gz UTTWTUGJHRNNFU-CSMYWGQOSA-N 0 1 400.460 3.683 40 5 HHBBMN COc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)ccc1[N+](=O)[O-] ZINC000408553916 559218071 /nfs/dbraw/zinc/21/80/71/559218071.db2.gz RNXQJYGFHXRSPV-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O ZINC000409057213 559239468 /nfs/dbraw/zinc/23/94/68/559239468.db2.gz JXEFWOUIHGEZIC-DHDCSXOGSA-N 0 1 402.384 3.559 40 5 HHBBMN CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(OC)c(O)c([N+](=O)[O-])c3)N21 ZINC000222653368 568766800 /nfs/dbraw/zinc/76/68/00/568766800.db2.gz UTTWTUGJHRNNFU-AFAVFJNCSA-N 0 1 400.460 3.683 40 5 HHBBMN CCCC1=Nc2nc(C)nn2[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OCC ZINC000014163449 559154364 /nfs/dbraw/zinc/15/43/64/559154364.db2.gz VOBQBAQRVGUBEV-INIZCTEOSA-N 0 1 405.842 3.780 40 5 HHBBMN COc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000010475530 569344453 /nfs/dbraw/zinc/34/44/53/569344453.db2.gz MGVCHCPODRVNNF-UHFFFAOYSA-N 0 1 419.850 3.773 40 5 HHBBMN CCCC1=NC(=S)N[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1C(=O)OCC ZINC000408603378 559220780 /nfs/dbraw/zinc/22/07/80/559220780.db2.gz GFMOWXGERXVGLA-GOSISDBHSA-N 0 1 415.471 3.991 40 5 HHBBMN CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 ZINC000006287875 569037355 /nfs/dbraw/zinc/03/73/55/569037355.db2.gz GUBASWSDVPIXNU-YCRREMRBSA-N 0 1 400.866 3.652 40 5 HHBBMN O=C(Nc1ccccc1F)c1sc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])[n+]1[O-] ZINC000002160946 960470160 /nfs/dbraw/zinc/47/01/60/960470160.db2.gz FKUHWMYHEBMTKP-UHFFFAOYSA-N 0 1 401.297 3.853 40 5 HHBBMN CCCC1=NC(=S)N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1C(=O)OCC ZINC000408603379 559220832 /nfs/dbraw/zinc/22/08/32/559220832.db2.gz GFMOWXGERXVGLA-SFHVURJKSA-N 0 1 415.471 3.991 40 5 HHBBMN CCCC1=Nc2nc(C)nn2[C@H](c2cc([N+](=O)[O-])ccc2Cl)C1C(=O)OCC ZINC000014163446 560839434 /nfs/dbraw/zinc/83/94/34/560839434.db2.gz VOBQBAQRVGUBEV-MRXNPFEDSA-N 0 1 405.842 3.780 40 5 HHBBMN COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106703111 560893270 /nfs/dbraw/zinc/89/32/70/560893270.db2.gz OUOFDSHGBXKXNT-SXGWCWSVSA-N 0 1 400.412 3.854 40 5 HHBBMN Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1 ZINC000000823231 568497780 /nfs/dbraw/zinc/49/77/80/568497780.db2.gz ZTFYLGRYRYYIJB-UHFFFAOYSA-N 0 1 411.439 3.956 40 5 HHBBMN CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000016682520 569070266 /nfs/dbraw/zinc/07/02/66/569070266.db2.gz RGXUELLHXLRPNJ-MRXNPFEDSA-N 0 1 421.862 3.864 40 5 HHBBMN O=c1oc2c(cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)s1 ZINC000012112437 569399626 /nfs/dbraw/zinc/39/96/26/569399626.db2.gz LQKCWCSJUZIOMH-UHFFFAOYSA-N 0 1 421.239 3.870 40 5 HHBBMN CC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)C([N+](=O)[O-])[C@H]2c3ccccc3C=NN21 ZINC000034849529 568829273 /nfs/dbraw/zinc/82/92/73/568829273.db2.gz VSFJRMLOGUIBII-HCXYKTFWSA-N 0 1 414.259 3.540 40 5 HHBBMN O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059475020 568955665 /nfs/dbraw/zinc/95/56/65/568955665.db2.gz IMFSFMIXQYLILJ-UHFFFAOYSA-N 0 1 424.398 3.679 40 5 HHBBMN O=[N+]([O-])c1ccccc1SNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003194621 571308266 /nfs/dbraw/zinc/30/82/66/571308266.db2.gz WZOIQUWWTQYRHZ-UHFFFAOYSA-N 0 1 408.486 3.971 40 5 HHBBMN COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000005518897 560626831 /nfs/dbraw/zinc/62/68/31/560626831.db2.gz QPAULWLBZNRHRU-GFCCVEGCSA-N 0 1 413.459 3.816 40 5 HHBBMN CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000016682521 569070337 /nfs/dbraw/zinc/07/03/37/569070337.db2.gz RGXUELLHXLRPNJ-INIZCTEOSA-N 0 1 421.862 3.864 40 5 HHBBMN O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000010475604 569344424 /nfs/dbraw/zinc/34/44/24/569344424.db2.gz MWZHXYNKVFZPIA-UHFFFAOYSA-N 0 1 403.851 3.688 40 5 HHBBMN CCOc1cc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc([N+](=O)[O-])c1O ZINC000260759224 568737699 /nfs/dbraw/zinc/73/76/99/568737699.db2.gz FIBWINWCTQEXCC-SSKCKEOISA-N 0 1 400.460 3.683 40 5 HHBBMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-] ZINC000008205529 568982368 /nfs/dbraw/zinc/98/23/68/568982368.db2.gz MGDUPVAIBPTCPU-UHFFFAOYSA-N 0 1 411.439 3.956 40 5 HHBBMN COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1 ZINC000005518907 560602505 /nfs/dbraw/zinc/60/25/05/560602505.db2.gz QPAULWLBZNRHRU-LBPRGKRZSA-N 0 1 413.459 3.816 40 5 HHBBMN