smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001839081 551713309 /nfs/dbraw/zinc/71/33/09/551713309.db2.gz GGOWQAVNGMPFDW-UHFFFAOYSA-N 0 2 595.659 4.471 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)ccc1OC ZINC000002633567 552140578 /nfs/dbraw/zinc/14/05/78/552140578.db2.gz DZYAPAVMSBCGQJ-UHFFFAOYSA-N 0 2 539.522 4.080 50 5 KIBALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)s1 ZINC000002699327 552159539 /nfs/dbraw/zinc/15/95/39/552159539.db2.gz PGDUHZAHKSGMRN-UHFFFAOYSA-N 0 2 506.565 4.413 50 5 KIBALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@H](C(C)(C)C)C3 ZINC000002779155 552187971 /nfs/dbraw/zinc/18/79/71/552187971.db2.gz YKAMZHQVELFHKO-AWEZNQCLSA-N 0 2 510.576 4.047 50 5 KIBALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@@H](C(C)(C)C)C3 ZINC000002779156 552187979 /nfs/dbraw/zinc/18/79/79/552187979.db2.gz YKAMZHQVELFHKO-CQSZACIVSA-N 0 2 510.576 4.047 50 5 KIBALN O=[N+]([O-])c1cccc(NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000003090127 552286309 /nfs/dbraw/zinc/28/63/09/552286309.db2.gz JGTMFOSVZOXOKD-UHFFFAOYSA-N 0 2 528.524 4.258 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003206821 552304857 /nfs/dbraw/zinc/30/48/57/552304857.db2.gz JVFTUWXINBECOM-UHFFFAOYSA-N 0 2 508.516 4.049 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000003244953 552320172 /nfs/dbraw/zinc/32/01/72/552320172.db2.gz CYCDCBPSVUAPMX-UHFFFAOYSA-N 0 2 599.361 4.415 50 5 KIBALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003310661 552351760 /nfs/dbraw/zinc/35/17/60/552351760.db2.gz CZHMHFBIZFRAGB-LBPRGKRZSA-N 0 2 554.400 4.404 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl ZINC000003425084 552384193 /nfs/dbraw/zinc/38/41/93/552384193.db2.gz VUQAUSCTVNHCAY-CQSZACIVSA-N 0 2 591.982 4.013 50 5 KIBALN Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1C ZINC000004244487 552452660 /nfs/dbraw/zinc/45/26/60/552452660.db2.gz BQXJXUVURQIPEP-UHFFFAOYSA-N 0 2 534.572 4.338 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl ZINC000004529171 552463161 /nfs/dbraw/zinc/46/31/61/552463161.db2.gz VUQAUSCTVNHCAY-AWEZNQCLSA-N 0 2 591.982 4.013 50 5 KIBALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004647774 552471059 /nfs/dbraw/zinc/47/10/59/552471059.db2.gz JJDZJBHGBNDFDJ-LBPRGKRZSA-N 0 2 509.949 4.295 50 5 KIBALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004647776 552471085 /nfs/dbraw/zinc/47/10/85/552471085.db2.gz JJDZJBHGBNDFDJ-GFCCVEGCSA-N 0 2 509.949 4.295 50 5 KIBALN O=C1c2cc(S(=O)(=O)Nc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Nc1ccccc1)cc2[N+](=O)[O-] ZINC000005344909 552497730 /nfs/dbraw/zinc/49/77/30/552497730.db2.gz XVJDVLGVXZNOLQ-UHFFFAOYSA-N 0 2 580.556 4.316 50 5 KIBALN CCCCOC(=O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005940308 552513429 /nfs/dbraw/zinc/51/34/29/552513429.db2.gz WDTLDPTWJULVTH-UHFFFAOYSA-N 0 2 578.607 4.156 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 ZINC000006260492 552575506 /nfs/dbraw/zinc/57/55/06/552575506.db2.gz NIYIYWXKHVZLIR-LBPRGKRZSA-N 0 2 553.471 4.006 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1 ZINC000006260494 552575438 /nfs/dbraw/zinc/57/54/38/552575438.db2.gz NIYIYWXKHVZLIR-GFCCVEGCSA-N 0 2 553.471 4.006 50 5 KIBALN COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])cc1OC ZINC000008400457 553004668 /nfs/dbraw/zinc/00/46/68/553004668.db2.gz OVBIUAZIQPJAAL-STZFKDTASA-N 0 2 609.642 4.279 50 5 KIBALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnn(-c4ccc([N+](=O)[O-])cc4)c3C(F)(F)F)cc2)no1 ZINC000008618139 553102905 /nfs/dbraw/zinc/10/29/05/553102905.db2.gz KOZUCVYKABNWGT-UHFFFAOYSA-N 0 2 536.448 4.149 50 5 KIBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000008685628 553114525 /nfs/dbraw/zinc/11/45/25/553114525.db2.gz UOKAEZHXFOZPJF-UHFFFAOYSA-N 0 2 568.637 4.257 50 5 aggregator KIBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000008815629 553151696 /nfs/dbraw/zinc/15/16/96/553151696.db2.gz USZCHEOJRZZZGI-UHFFFAOYSA-N 0 2 501.464 4.215 50 5 KIBALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000008997047 553197731 /nfs/dbraw/zinc/19/77/31/553197731.db2.gz FEIAJJXXEUGLOT-UHFFFAOYSA-N 0 2 511.516 4.108 50 5 KIBALN CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCC2 ZINC000012489350 553379894 /nfs/dbraw/zinc/37/98/94/553379894.db2.gz FJBYAPSNTIIWSB-UHFFFAOYSA-N 0 2 515.569 4.375 50 5 KIBALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000012546624 553391575 /nfs/dbraw/zinc/39/15/75/553391575.db2.gz BRTMUCBFSAUUOG-BZUAXINKSA-N 0 2 523.995 4.099 50 5 KIBALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000012546626 553391605 /nfs/dbraw/zinc/39/16/05/553391605.db2.gz BRTMUCBFSAUUOG-OWCLPIDISA-N 0 2 523.995 4.099 50 5 KIBALN COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1OC ZINC000012562789 553395187 /nfs/dbraw/zinc/39/51/87/553395187.db2.gz ARYSVZVGLHVHRO-UHFFFAOYSA-N 0 2 519.963 4.039 50 5 KIBALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)N(C)C1CCCCC1 ZINC000012565403 553396640 /nfs/dbraw/zinc/39/66/40/553396640.db2.gz QXBNSZLJMIUJNB-OAHLLOKOSA-N 0 2 523.995 4.385 50 5 KIBALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)N(C)C1CCCCC1 ZINC000012565405 553396605 /nfs/dbraw/zinc/39/66/05/553396605.db2.gz QXBNSZLJMIUJNB-HNNXBMFYSA-N 0 2 523.995 4.385 50 5 KIBALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1 ZINC000013081292 553445204 /nfs/dbraw/zinc/44/52/04/553445204.db2.gz ONWCFMKZXGFMGP-UHFFFAOYSA-N 0 2 514.545 4.070 50 5 KIBALN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)NC2CCCCC2)c1 ZINC000013133882 553451841 /nfs/dbraw/zinc/45/18/41/553451841.db2.gz JVXUJZXOPSCGIF-QGZVFWFLSA-N 0 2 503.577 4.007 50 5 KIBALN Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)NC2CCCCC2)c1 ZINC000013133883 553451862 /nfs/dbraw/zinc/45/18/62/553451862.db2.gz JVXUJZXOPSCGIF-KRWDZBQOSA-N 0 2 503.577 4.007 50 5 KIBALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000014360565 553514092 /nfs/dbraw/zinc/51/40/92/553514092.db2.gz GRQZTFLWFXCFNI-UHFFFAOYSA-N 0 2 503.920 4.269 50 5 KIBALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014361036 553514309 /nfs/dbraw/zinc/51/43/09/553514309.db2.gz NCXYTCCQRGOPME-GFCCVEGCSA-N 0 2 509.949 4.295 50 5 KIBALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014361038 553514311 /nfs/dbraw/zinc/51/43/11/553514311.db2.gz NCXYTCCQRGOPME-LBPRGKRZSA-N 0 2 509.949 4.295 50 5 KIBALN Cc1ccc(O)c(C(=O)c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c(=O)n(-c3ccccc3[N+](=O)[O-])c2)c1 ZINC000015910839 553540902 /nfs/dbraw/zinc/54/09/02/553540902.db2.gz OUJWJSCWULOMEP-UHFFFAOYSA-N 0 2 514.450 4.151 50 5 KIBALN COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1 ZINC000017576644 553598267 /nfs/dbraw/zinc/59/82/67/553598267.db2.gz MDVQAMMRMRWHPC-UHFFFAOYSA-N 0 2 528.930 4.180 50 5 KIBALN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(O)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000020808130 553698872 /nfs/dbraw/zinc/69/88/72/553698872.db2.gz UFMCMCBNOLOZOU-UHFFFAOYSA-N 0 2 525.565 4.076 50 5 KIBALN O=C(N[C@@H]1CCCC[C@@H]1Cc1ccco1)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000034840154 554021089 /nfs/dbraw/zinc/02/10/89/554021089.db2.gz KHPQFBFIBZRUKQ-XANCMCCPSA-N 0 2 517.538 4.018 50 5 KIBALN O=C(N[C@H]1CCCC[C@@H]1Cc1ccco1)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000034840163 554021000 /nfs/dbraw/zinc/02/10/00/554021000.db2.gz KHPQFBFIBZRUKQ-OUOWLKGYSA-N 0 2 517.538 4.018 50 5 KIBALN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc([N+](=O)[O-])c2O)c(=O)n(-c2ccccc2)n1C ZINC000036059972 554160386 /nfs/dbraw/zinc/16/03/86/554160386.db2.gz NOPZQCPXWHJBOH-UHFFFAOYSA-N 0 2 525.565 4.076 50 5 KIBALN O=C(N[C@@H]1CCCC[C@H]1Cc1ccco1)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000036277643 554211399 /nfs/dbraw/zinc/21/13/99/554211399.db2.gz KHPQFBFIBZRUKQ-ANJVHQHFSA-N 0 2 517.538 4.018 50 5 KIBALN O=C(N[C@H]1CCCC[C@H]1Cc1ccco1)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O ZINC000036277646 554211511 /nfs/dbraw/zinc/21/15/11/554211511.db2.gz KHPQFBFIBZRUKQ-OEOAZWSVSA-N 0 2 517.538 4.018 50 5 KIBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000059616997 554413300 /nfs/dbraw/zinc/41/33/00/554413300.db2.gz ATRZIXSSIDTOHJ-NSCUHMNNSA-N 0 2 546.374 4.035 50 5 KIBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1 ZINC000059772048 554428659 /nfs/dbraw/zinc/42/86/59/554428659.db2.gz RLEMYTIVTBOOAX-BQYQJAHWSA-N 0 2 535.294 4.055 50 5 KIBALN O=C([O-])[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000100449596 554395331 /nfs/dbraw/zinc/39/53/31/554395331.db2.gz SADTWOVRWZDGHL-QHCPKHFHSA-N 0 2 543.492 4.223 50 5 KIBALN O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc([N+](=O)[O-])cc4O)cc3C2=O)cc1 ZINC000100499581 554405279 /nfs/dbraw/zinc/40/52/79/554405279.db2.gz RQNOXLKEFHHGQC-UHFFFAOYSA-N 0 2 583.469 4.219 50 5 KIBALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 ZINC000100548263 554414432 /nfs/dbraw/zinc/41/44/32/554414432.db2.gz RRRZGRPHJZRUET-JWGURIENSA-N 0 2 549.590 4.262 50 5 KIBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@@H]2C1=O ZINC000100851231 554492727 /nfs/dbraw/zinc/49/27/27/554492727.db2.gz GPEIUVFPXJHHIO-IRLDBZIGSA-N 0 2 505.328 4.448 50 5 KIBALN O=C(c1cc(Br)cc(Br)c1O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000101055520 554569490 /nfs/dbraw/zinc/56/94/90/554569490.db2.gz ALFLFEDOMIGLBO-UHFFFAOYSA-N 0 2 536.180 4.336 50 5 KIBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@H]2C1=O ZINC000101070639 554574989 /nfs/dbraw/zinc/57/49/89/554574989.db2.gz GPEIUVFPXJHHIO-RBBKRZOGSA-N 0 2 505.328 4.448 50 5 KIBALN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(c3ccc(Br)cc3)NN(c3ccccc3)[C@H]2C1=O ZINC000101070640 554575018 /nfs/dbraw/zinc/57/50/18/554575018.db2.gz GPEIUVFPXJHHIO-IFMALSPDSA-N 0 2 505.328 4.448 50 5 KIBALN O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000101331605 554732475 /nfs/dbraw/zinc/73/24/75/554732475.db2.gz QILMXKJVQQGJMN-WLGONLEPSA-N 0 2 528.952 4.263 50 5 KIBALN CC(=O)Oc1c(Br)cc(C2=NN(C(C)=O)[C@H](c3ccccc3[N+](=O)[O-])O2)cc1Br ZINC000101580735 554799884 /nfs/dbraw/zinc/79/98/84/554799884.db2.gz CVTBYZXJLOEQFJ-SFHVURJKSA-N 0 2 527.125 4.284 50 5 KIBALN CC(=O)Oc1c(Br)cc(C2=NN(C(C)=O)[C@@H](c3ccccc3[N+](=O)[O-])O2)cc1Br ZINC000101580740 554799874 /nfs/dbraw/zinc/79/98/74/554799874.db2.gz CVTBYZXJLOEQFJ-GOSISDBHSA-N 0 2 527.125 4.284 50 5 KIBALN COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c2)c1 ZINC000102248377 554903727 /nfs/dbraw/zinc/90/37/27/554903727.db2.gz RPWNMTBEICMRQL-UHFFFAOYSA-N 0 2 528.930 4.180 50 5 KIBALN CCOC(=O)[C@@](O)(c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(F)(F)F ZINC000102414105 554924430 /nfs/dbraw/zinc/92/44/30/554924430.db2.gz ONZDELYGNQCEJM-DEOSSOPVSA-N 0 2 591.524 4.395 50 5 KIBALN CCOC(=O)[C@](O)(c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C(F)(F)F ZINC000102414110 554924454 /nfs/dbraw/zinc/92/44/54/554924454.db2.gz ONZDELYGNQCEJM-XMMPIXPASA-N 0 2 591.524 4.395 50 5 KIBALN O=C(COC(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000102660390 555000148 /nfs/dbraw/zinc/00/01/48/555000148.db2.gz JPUGPPNVVZBAHA-IHKGIWLBSA-N 0 2 566.522 4.165 50 5 KIBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000102883692 555112320 /nfs/dbraw/zinc/11/23/20/555112320.db2.gz FAQNPEIKAMSWSM-ZLNRFVROSA-N 0 2 554.899 4.225 50 5 KIBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000102883701 555112260 /nfs/dbraw/zinc/11/22/60/555112260.db2.gz FAQNPEIKAMSWSM-ZRBLBEILSA-N 0 2 554.899 4.225 50 5 KIBALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000102975456 555185619 /nfs/dbraw/zinc/18/56/19/555185619.db2.gz CZHMHFBIZFRAGB-GFCCVEGCSA-N 0 2 554.400 4.404 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NCCc2ccc(F)cc2)c1 ZINC000102975647 555185933 /nfs/dbraw/zinc/18/59/33/555185933.db2.gz AJXFLQWZVWGNDD-HNNXBMFYSA-N 0 2 579.990 4.101 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCCc2ccc(F)cc2)c1 ZINC000102975648 555186066 /nfs/dbraw/zinc/18/60/66/555186066.db2.gz AJXFLQWZVWGNDD-OAHLLOKOSA-N 0 2 579.990 4.101 50 5 KIBALN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000102988302 555191587 /nfs/dbraw/zinc/19/15/87/555191587.db2.gz MXBNNRTUKVLSSO-UHFFFAOYSA-N 0 2 534.868 4.496 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1 ZINC000102997428 555196701 /nfs/dbraw/zinc/19/67/01/555196701.db2.gz MEQQEAXNQKWDEX-AWEZNQCLSA-N 0 2 624.024 4.267 50 5 KIBALN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1 ZINC000102997431 555196710 /nfs/dbraw/zinc/19/67/10/555196710.db2.gz MEQQEAXNQKWDEX-CQSZACIVSA-N 0 2 624.024 4.267 50 5 KIBALN O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000103000985 555200976 /nfs/dbraw/zinc/20/09/76/555200976.db2.gz RDMKJQJLJCFVBW-UHFFFAOYSA-N 0 2 591.023 4.373 50 5 KIBALN COC(=O)c1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[nH]c3-c3ccccc3)C2=O)c1 ZINC000103142251 555311529 /nfs/dbraw/zinc/31/15/29/555311529.db2.gz VWWJWOOJOWVWML-HAHDFKILSA-N 0 2 539.504 4.033 50 5 KIBALN COC(=O)c1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)C2=O)c1 ZINC000103142251 555311526 /nfs/dbraw/zinc/31/15/26/555311526.db2.gz VWWJWOOJOWVWML-HAHDFKILSA-N 0 2 539.504 4.033 50 5 KIBALN COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])cc1OC ZINC000103932387 571370117 /nfs/dbraw/zinc/37/01/17/571370117.db2.gz OVBIUAZIQPJAAL-KGENOOAVSA-N 0 2 609.642 4.279 50 5 KIBALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000108930839 571427722 /nfs/dbraw/zinc/42/77/22/571427722.db2.gz BRTMUCBFSAUUOG-OAGGEKHMSA-N 0 2 523.995 4.099 50 5 KIBALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000108930843 571427671 /nfs/dbraw/zinc/42/76/71/571427671.db2.gz BRTMUCBFSAUUOG-XHSDSOJGSA-N 0 2 523.995 4.099 50 5 KIBALN CC(=O)O[C@H]([C@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150425758 571490077 /nfs/dbraw/zinc/49/00/77/571490077.db2.gz IOWZIWCZZUWJRV-JQIUADOPSA-N 0 2 783.783 4.414 50 5 KIBALN CC(=O)O[C@H]([C@H]1C([N+](=O)[O-])[C@]2(C)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150425758 571490073 /nfs/dbraw/zinc/49/00/73/571490073.db2.gz IOWZIWCZZUWJRV-JQIUADOPSA-N 0 2 783.783 4.414 50 5 KIBALN CC(=O)O[C@@H]([C@H]1[C@@H]([N+](=O)[O-])[C@]2(C)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150425760 571490101 /nfs/dbraw/zinc/49/01/01/571490101.db2.gz IOWZIWCZZUWJRV-FVBPHYPHSA-N 0 2 783.783 4.414 50 5 KIBALN CC(=O)O[C@@H]([C@H]1C([N+](=O)[O-])[C@]2(C)C(=O)[C@@]1(c1ccccc1)C(c1ccccc1)=C2c1ccccc1)[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150425760 571490099 /nfs/dbraw/zinc/49/00/99/571490099.db2.gz IOWZIWCZZUWJRV-FVBPHYPHSA-N 0 2 783.783 4.414 50 5 KIBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000225160644 571653337 /nfs/dbraw/zinc/65/33/37/571653337.db2.gz FAQNPEIKAMSWSM-DNVJHFABSA-N 0 2 554.899 4.225 50 5 KIBALN COc1cc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC ZINC000227082184 572149533 /nfs/dbraw/zinc/14/95/33/572149533.db2.gz FAQNPEIKAMSWSM-YTFSRNRJSA-N 0 2 554.899 4.225 50 5 KIBALN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000253487650 572290775 /nfs/dbraw/zinc/29/07/75/572290775.db2.gz NGFOLCMPKJGNRL-CDBRBCFXSA-N 0 2 522.561 4.226 50 5 KIBALN CCCC(=O)OC[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(=O)CCC ZINC000253529441 572297952 /nfs/dbraw/zinc/29/79/52/572297952.db2.gz MJNIWUJSIGSWKK-JYUFKMNQSA-N 0 2 656.733 4.093 50 5 endogenous,in-man KIBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C ZINC000253623608 572301708 /nfs/dbraw/zinc/30/17/08/572301708.db2.gz BDBORWYMDBTTFI-GCRSFRQPSA-N 0 2 688.693 4.283 50 5 KIBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C ZINC000253623609 572301719 /nfs/dbraw/zinc/30/17/19/572301719.db2.gz BDBORWYMDBTTFI-LHHUKBANSA-N 0 2 688.693 4.283 50 5 KIBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO)OC(=O)c3ccccc3)c2cc1C ZINC000253623610 572301716 /nfs/dbraw/zinc/30/17/16/572301716.db2.gz BDBORWYMDBTTFI-WTGSTYHVSA-N 0 2 688.693 4.283 50 5 KIBALN Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](CO)OC(=O)c3ccccc3)c2cc1C ZINC000253623611 572301706 /nfs/dbraw/zinc/30/17/06/572301706.db2.gz BDBORWYMDBTTFI-XAGDYJCDSA-N 0 2 688.693 4.283 50 5 KIBALN COc1cc(-c2cc(=O)n(C)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c(O)c(-c2cc(=O)n(C)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1 ZINC000261492251 572110412 /nfs/dbraw/zinc/11/04/12/572110412.db2.gz OZKZRPZENUTZDS-UHFFFAOYSA-N 0 2 618.471 4.071 50 5 KIBALN Cn1c(=O)cc(-c2ccc(O)c(-c3cc(=O)n(C)c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])c2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21 ZINC000261492388 572110334 /nfs/dbraw/zinc/11/03/34/572110334.db2.gz WQUZFVCGORQGIW-UHFFFAOYSA-N 0 2 588.445 4.063 50 5 KIBALN