smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@@H]2[C@H](C)O1 ZINC000009487329 555263358 /nfs/dbraw/zinc/26/33/58/555263358.db2.gz MYYHYCWOZXBTFS-RQOZVNRLSA-N 0 1 484.896 3.056 40 5 JGBBMN Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1 ZINC000009187509 554959895 /nfs/dbraw/zinc/95/98/95/554959895.db2.gz LCICRFYDKGVTOL-ZZSKNEMNSA-N 0 1 478.505 3.019 40 5 JGBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000057315670 569597128 /nfs/dbraw/zinc/59/71/28/569597128.db2.gz SOLUUOBGFXARJS-UHFFFAOYSA-N 0 1 481.553 3.376 40 5 JGBBMN N=C1Nc2nc3ccccc3n2[C@H](C2=C(N3CCOCC3)C(=Cc3cccc([N+](=O)[O-])c3)CC2)N1 ZINC000101373600 569794656 /nfs/dbraw/zinc/79/46/56/569794656.db2.gz ZNHHCGRNCRVKME-AKXFXYSNSA-N 0 1 471.521 3.456 40 5 JGBBMN Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102780424 569823652 /nfs/dbraw/zinc/82/36/52/569823652.db2.gz BSIRZOYRQMMDEZ-IJNVRARQSA-N 0 1 492.532 3.328 40 5 JGBBMN C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@H]12 ZINC000102777860 569823741 /nfs/dbraw/zinc/82/37/41/569823741.db2.gz YUIRQXJSEOGENO-UCSKIROJSA-N 0 1 484.896 3.056 40 5 JGBBMN O=c1c2cc3c(ccn(-c4nnc(C5CCCCC5)[nH]4)c3=O)nc2ccn1Cc1ccccn1 ZINC000040399030 569826099 /nfs/dbraw/zinc/82/60/99/569826099.db2.gz IQZUDRJBGZNHJP-UHFFFAOYSA-N 0 1 453.506 3.310 40 5 JGBBMN O=c1c2cc3c(ccn(-c4n[nH]c(C5CCCCC5)n4)c3=O)nc2ccn1Cc1ccccn1 ZINC000040399030 569826101 /nfs/dbraw/zinc/82/61/01/569826101.db2.gz IQZUDRJBGZNHJP-UHFFFAOYSA-N 0 1 453.506 3.310 40 5 JGBBMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000103536485 569835993 /nfs/dbraw/zinc/83/59/93/569835993.db2.gz BHHKDNBRFKGAJY-PLOUGOBLSA-N 0 1 480.908 3.296 40 5 JGBBMN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008831735 554723584 /nfs/dbraw/zinc/72/35/84/554723584.db2.gz VUEVKQNUFLIZMV-UHFFFAOYSA-N 0 1 468.583 3.074 40 5 JGBBMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035851644 569716369 /nfs/dbraw/zinc/71/63/69/569716369.db2.gz MMBCUTPJVMZYSX-SYSFZUQMSA-N 0 1 480.908 3.296 40 5 JGBBMN C[NH+]1CCC(NC(=O)c2cc(-c3c([O-])cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1 ZINC000095921417 569729798 /nfs/dbraw/zinc/72/97/98/569729798.db2.gz YLQODGGPIHWTHR-UHFFFAOYSA-N 0 1 454.439 3.277 40 5 in-vitro JGBBMN Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102780428 569823798 /nfs/dbraw/zinc/82/37/98/569823798.db2.gz BSIRZOYRQMMDEZ-HCBNXPASSA-N 0 1 492.532 3.328 40 5 JGBBMN O=c1c2cc3c(ccn(-c4nnc(C5CCCCC5)[nH]4)c3=O)nc2ccn1Cc1cccnc1 ZINC000040399031 569826239 /nfs/dbraw/zinc/82/62/39/569826239.db2.gz AUXIBCGQJFLUKG-UHFFFAOYSA-N 0 1 453.506 3.310 40 5 JGBBMN O=c1c2cc3c(ccn(-c4n[nH]c(C5CCCCC5)n4)c3=O)nc2ccn1Cc1cccnc1 ZINC000040399031 569826241 /nfs/dbraw/zinc/82/62/41/569826241.db2.gz AUXIBCGQJFLUKG-UHFFFAOYSA-N 0 1 453.506 3.310 40 5 JGBBMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000103536497 569836004 /nfs/dbraw/zinc/83/60/04/569836004.db2.gz BHHKDNBRFKGAJY-FLFXDLLNSA-N 0 1 480.908 3.296 40 5 JGBBMN Cc1ccc([N+](=O)[O-])cc1N1C(=O)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409308017 570198593 /nfs/dbraw/zinc/19/85/93/570198593.db2.gz VXGFIJWQRQCPAS-SFTDATJTSA-N 0 1 474.425 3.228 40 5 JGBBMN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409308017 570198595 /nfs/dbraw/zinc/19/85/95/570198595.db2.gz VXGFIJWQRQCPAS-SFTDATJTSA-N 0 1 474.425 3.228 40 5 JGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(-c4cccc(C)c4)c(=O)c3cc2c1=O ZINC000040399125 521399023 /nfs/dbraw/zinc/39/90/23/521399023.db2.gz HZJGCQSAPNLVNN-UHFFFAOYSA-N 0 1 455.474 3.206 40 5 JGBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018068208 556283144 /nfs/dbraw/zinc/28/31/44/556283144.db2.gz AAXSHIZYBXAEFI-FSSWDIPSSA-N 0 1 461.430 3.360 40 5 JGBBMN C[C@@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062059 569616142 /nfs/dbraw/zinc/61/61/42/569616142.db2.gz JVEWLFXQCRLVCY-QIPNKBJNSA-N 0 1 455.555 3.244 40 5 JGBBMN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1O ZINC000409166568 570153442 /nfs/dbraw/zinc/15/34/42/570153442.db2.gz FMMJQTCVURPILV-IDUWFGFVSA-N 0 1 487.446 3.103 40 5 JGBBMN Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1 ZINC000009487734 524276784 /nfs/dbraw/zinc/27/67/84/524276784.db2.gz BSIRZOYRQMMDEZ-BHAIVDIOSA-N 0 1 492.532 3.328 40 5 JGBBMN C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009450051 555222774 /nfs/dbraw/zinc/22/27/74/555222774.db2.gz AALPIVGVOKXZLY-RQOZVNRLSA-N 0 1 484.896 3.056 40 5 JGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(-c4ccc(C)cc4)c(=O)c3cc2c1=O ZINC000040399124 569826128 /nfs/dbraw/zinc/82/61/28/569826128.db2.gz PYVBYSSYLCJFDW-UHFFFAOYSA-N 0 1 455.474 3.206 40 5 JGBBMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000103529354 569835851 /nfs/dbraw/zinc/83/58/51/569835851.db2.gz MMBCUTPJVMZYSX-VEBYGKHWSA-N 0 1 480.908 3.296 40 5 JGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(Cc4cccc(F)c4)c(=O)c3cc2c1=O ZINC000040399121 569826163 /nfs/dbraw/zinc/82/61/63/569826163.db2.gz PCMZOSHGAKQXRQ-UHFFFAOYSA-N 0 1 473.464 3.096 40 5 JGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(CCc4ccccc4)c(=O)c3cc2c1=O ZINC000040399122 569826253 /nfs/dbraw/zinc/82/62/53/569826253.db2.gz HBSPYHTWVXVDFK-UHFFFAOYSA-N 0 1 469.501 3.152 40 5 JGBBMN Cc1cccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1C ZINC000009430897 555199448 /nfs/dbraw/zinc/19/94/48/555199448.db2.gz YCCGVXCMFMUAAV-PGBRFTPDSA-N 0 1 478.505 3.019 40 5 JGBBMN N=C1Nc2nc3ccccc3n2[C@@H](C2=C(N3CCOCC3)C(=Cc3cccc([N+](=O)[O-])c3)CC2)N1 ZINC000101373602 569795035 /nfs/dbraw/zinc/79/50/35/569795035.db2.gz ZNHHCGRNCRVKME-IOUNIBQOSA-N 0 1 471.521 3.456 40 5 JGBBMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1 ZINC000102774260 569823555 /nfs/dbraw/zinc/82/35/55/569823555.db2.gz VIQRCMMTSGIJPY-FDORUFNTSA-N 0 1 464.478 3.034 40 5 JGBBMN Cc1cc(C)cc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c1 ZINC000102780798 569823693 /nfs/dbraw/zinc/82/36/93/569823693.db2.gz SQORGOSFASGLRC-FCRVGAKHSA-N 0 1 478.505 3.019 40 5 JGBBMN COCc1nc(-n2ccc3nc4ccn(-c5cc(Cl)cc(Cl)c5)c(=O)c4cc3c2=O)n[nH]1 ZINC000040398976 569826141 /nfs/dbraw/zinc/82/61/41/569826141.db2.gz PKHHYQDOMLZCAU-UHFFFAOYSA-N 0 1 469.288 3.261 40 5 JGBBMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000104015099 569839879 /nfs/dbraw/zinc/83/98/79/569839879.db2.gz UQMNCONZWQQSDX-ZVVFGRKBSA-N 0 1 480.908 3.296 40 5 JGBBMN Cc1ccc([C@@H](CCC(=O)[O-])[NH+]2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1 ZINC000408608150 569971734 /nfs/dbraw/zinc/97/17/34/569971734.db2.gz MTCXOQJGVDLHDL-HXUWFJFHSA-N 0 1 456.455 3.175 40 5 JGBBMN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nnc1-c1cc(Br)ccc1O ZINC000408545514 570192946 /nfs/dbraw/zinc/19/29/46/570192946.db2.gz ZKJBDDFOQIIZCY-UHFFFAOYSA-N 0 1 480.300 3.295 40 5 JGBBMN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008898251 554788648 /nfs/dbraw/zinc/78/86/48/554788648.db2.gz SZPSLKZDBCZAFQ-UHFFFAOYSA-N 0 1 482.610 3.464 40 5 JGBBMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000014397334 555803344 /nfs/dbraw/zinc/80/33/44/555803344.db2.gz IOXBHNVFVNVKJF-UHFFFAOYSA-N 0 1 453.542 3.269 40 5 JGBBMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035844107 569714906 /nfs/dbraw/zinc/71/49/06/569714906.db2.gz UFBXMWZFKFEGKW-JQGROFRJSA-N 0 1 480.908 3.296 40 5 JGBBMN C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@H]12 ZINC000102780104 569823706 /nfs/dbraw/zinc/82/37/06/569823706.db2.gz MYYHYCWOZXBTFS-UCSKIROJSA-N 0 1 484.896 3.056 40 5 JGBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000006017505 524591832 /nfs/dbraw/zinc/59/18/32/524591832.db2.gz IVYOCQARIKFOLT-LFYBBSHMSA-N 0 1 453.480 3.454 40 5 JGBBMN Cc1cccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1C ZINC000009430898 555199398 /nfs/dbraw/zinc/19/93/98/555199398.db2.gz YCCGVXCMFMUAAV-UPASOKJJSA-N 0 1 478.505 3.019 40 5 JGBBMN C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009448625 555221346 /nfs/dbraw/zinc/22/13/46/555221346.db2.gz YUIRQXJSEOGENO-RQOZVNRLSA-N 0 1 484.896 3.056 40 5 JGBBMN Cc1cc(C)cc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c1 ZINC000102780805 569823703 /nfs/dbraw/zinc/82/37/03/569823703.db2.gz SQORGOSFASGLRC-PMATZYIGSA-N 0 1 478.505 3.019 40 5 JGBBMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102782717 569823909 /nfs/dbraw/zinc/82/39/09/569823909.db2.gz LCICRFYDKGVTOL-PMATZYIGSA-N 0 1 478.505 3.019 40 5 JGBBMN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 ZINC000409083346 570122250 /nfs/dbraw/zinc/12/22/50/570122250.db2.gz AEWUFURPZBYOEY-RQZCQDPDSA-N 0 1 473.463 3.383 40 5 JGBBMN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062060 195433478 /nfs/dbraw/zinc/43/34/78/195433478.db2.gz JVEWLFXQCRLVCY-JDHBMAKCSA-N 0 1 455.555 3.244 40 5 JGBBMN COc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297352 130051628 /nfs/dbraw/zinc/05/16/28/130051628.db2.gz AAXSHIZYBXAEFI-FKBYEOEOSA-N 0 1 461.430 3.360 40 5 JGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(-c4ccccc4C)c(=O)c3cc2c1=O ZINC000040399126 569826180 /nfs/dbraw/zinc/82/61/80/569826180.db2.gz HBFCRDPZFRPUNP-UHFFFAOYSA-N 0 1 455.474 3.206 40 5 JGBBMN CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000108273847 569859373 /nfs/dbraw/zinc/85/93/73/569859373.db2.gz PFCSCIWMXVBXQE-UHFFFAOYSA-N 0 1 468.583 3.074 40 5 JGBBMN Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009286747 555060485 /nfs/dbraw/zinc/06/04/85/555060485.db2.gz UQMNCONZWQQSDX-FVJVTNMWSA-N 0 1 480.908 3.296 40 5 JGBBMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009350256 555117206 /nfs/dbraw/zinc/11/72/06/555117206.db2.gz UFBXMWZFKFEGKW-VEBYGKHWSA-N 0 1 480.908 3.296 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