smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000033314272 523962812 /nfs/dbraw/zinc/96/28/12/523962812.db2.gz GYNWWNQVDJSHBY-JCMHNJIXSA-N -2 0 470.481 5.033 40 10 JKCBRL O=C([O-])c1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccccc1 ZINC000033316797 526342233 /nfs/dbraw/zinc/34/22/33/526342233.db2.gz KXTFCKOVGDISOV-AQTBWJFISA-N -2 0 476.872 5.124 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C([O-])=CC1=O ZINC000018207076 556309991 /nfs/dbraw/zinc/30/99/91/556309991.db2.gz PESWSWSCGFLZLY-WCWDXBQESA-N -2 0 460.581 5.893 40 10 JKCBRL CCc1ccccc1N1C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3F)o2)C(=O)[N-]C1=S ZINC000032116543 556424162 /nfs/dbraw/zinc/42/41/62/556424162.db2.gz VAMPQEVSHLXDQX-ATVHPVEESA-N -2 0 464.474 5.018 40 10 JKCBRL O=C([O-])C1=CC(=[NH+][N-]c2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000101132174 569783974 /nfs/dbraw/zinc/78/39/74/569783974.db2.gz MRNBDIGPVRKDOB-DQPVQCHKSA-N -2 0 471.407 5.076 40 10 JKCBRL Cc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000408634080 569984948 /nfs/dbraw/zinc/98/49/48/569984948.db2.gz ORTZIIHFSXVCIG-NDENLUEZSA-N -2 0 494.960 5.449 40 10 JKCBRL CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)[N-]C2=S)cc1 ZINC000409221403 570174600 /nfs/dbraw/zinc/17/46/00/570174600.db2.gz PVQWLPQLHCZYRS-XDHOZWIPSA-N -2 0 494.956 5.253 40 10 JKCBRL O=S(=O)([O-])c1ccc(/N=N/c2c(/N=N/c3ccccc3)ccc3cc(S(=O)(=O)[O-])ccc32)cc1 ZINC000004265587 194386637 /nfs/dbraw/zinc/38/66/37/194386637.db2.gz KCSYMVCQIRLVQV-OGGGYYITSA-N -2 0 496.526 6.164 40 10 JKCBRL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000059135312 195390102 /nfs/dbraw/zinc/39/01/02/195390102.db2.gz NOZBIYAIDTWWLX-VXLYETTFSA-N -2 0 481.867 5.092 40 10 JKCBRL Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000059136210 195391302 /nfs/dbraw/zinc/39/13/02/195391302.db2.gz UISGCHYEEOIWHU-MHWRWJLKSA-N -2 0 497.935 5.256 40 10 JKCBRL Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)cc1Cl ZINC000013361793 555387345 /nfs/dbraw/zinc/38/73/45/555387345.db2.gz QBVBLWYQYUIBEE-BPYKYCOYSA-N -2 0 495.000 5.974 40 10 JKCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)c1C ZINC000015223745 555886115 /nfs/dbraw/zinc/88/61/15/555886115.db2.gz XDBJFOKJJUAEFO-GZTJUZNOSA-N -2 0 464.861 5.422 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)C([O-])=CC1=O ZINC000018158789 556296244 /nfs/dbraw/zinc/29/62/44/556296244.db2.gz SSFXNYORPDVCLV-WCWDXBQESA-N -2 0 475.596 5.597 40 10 JKCBRL Cc1cccc([N-]S(=O)(=O)c2ccc(NN=C3c4ccccc4C=C(C(=O)[O-])C3=O)cc2)n1 ZINC000104123485 569841255 /nfs/dbraw/zinc/84/12/55/569841255.db2.gz ORXXNQOAEAEAQN-QPLCGJKRSA-N -2 0 462.487 5.163 40 10 JKCBRL COc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000104388930 569845594 /nfs/dbraw/zinc/84/55/94/569845594.db2.gz CAMUDURGYCTTQC-ICHHBZPXSA-N -2 0 456.436 5.177 40 10 JKCBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)c1 ZINC000214190030 569876449 /nfs/dbraw/zinc/87/64/49/569876449.db2.gz NTBOHOFHZCANNV-VXLYETTFSA-N -2 0 483.885 5.233 40 10 JKCBRL Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)SC2=S)cc1 ZINC000409329674 570203582 /nfs/dbraw/zinc/20/35/82/570203582.db2.gz HLNRXDBKWVGKRY-ODLFYWEKSA-N -2 0 465.508 5.057 40 10 JKCBRL CCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1 ZINC000059104173 195387790 /nfs/dbraw/zinc/38/77/90/195387790.db2.gz UPJOBOCEKSBNKQ-PXLXIMEGSA-N -2 0 486.549 5.198 40 10 JKCBRL O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc43)c(S(=O)(=O)[O-])c2)cc1 ZINC000004411271 527261515 /nfs/dbraw/zinc/26/15/15/527261515.db2.gz PAILURZOPJKWEW-QSZPNPOGSA-N -2 0 496.526 6.164 40 10 JKCBRL COc1cc([N+](=O)[O-])ccc1/N=N/c1c(Nc2ccccc2)ccc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000025694391 556230541 /nfs/dbraw/zinc/23/05/41/556230541.db2.gz ZKKXWYBZRLNAQS-OCEACIFDSA-N -2 0 494.485 5.868 40 10 JKCBRL CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O ZINC000036378940 560086741 /nfs/dbraw/zinc/08/67/41/560086741.db2.gz LTEYADKCUWEHSA-TUJGGSLHSA-N -2 0 499.604 5.333 40 10 biogenic,in-vitro JKCBRL Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc(Cl)cc(Cl)c4[O-])[C@@H]3C2=O)c(C)c1 ZINC000100899144 569774691 /nfs/dbraw/zinc/77/46/91/569774691.db2.gz CBAPORZLOWXHFY-FUDKSRODSA-N -2 0 483.351 5.367 40 10 JKCBRL Cc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cc(Cl)cc(Cl)c3[O-])C2=O)c(C)c1 ZINC000100899147 569774746 /nfs/dbraw/zinc/77/47/46/569774746.db2.gz CBAPORZLOWXHFY-XPNTWCBSSA-N -2 0 483.351 5.367 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C([O-])=CC1=O ZINC000104090760 569840650 /nfs/dbraw/zinc/84/06/50/569840650.db2.gz PESWSWSCGFLZLY-VHXPQNKSSA-N -2 0 460.581 5.893 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)C([O-])=CC1=O ZINC000104090764 569840655 /nfs/dbraw/zinc/84/06/55/569840655.db2.gz SSFXNYORPDVCLV-VHXPQNKSSA-N -2 0 475.596 5.597 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)C([O-])=CC1=O ZINC000104090776 569840822 /nfs/dbraw/zinc/84/08/22/569840822.db2.gz MZLFIOSNNBVWRF-RQZHXJHFSA-N -2 0 469.567 5.535 40 10 JKCBRL Cc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000408632643 569983838 /nfs/dbraw/zinc/98/38/38/569983838.db2.gz GGXBOIWXFXGFOT-NDENLUEZSA-N -2 0 495.944 5.714 40 10 JKCBRL O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000409192285 570162423 /nfs/dbraw/zinc/16/24/23/570162423.db2.gz WFFTZUDOZOBJNQ-DEDYPNTBSA-N -2 0 494.981 5.021 40 10 JKCBRL CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000409236986 570180074 /nfs/dbraw/zinc/18/00/74/570180074.db2.gz UECXMDDDABEWJH-UNOMPAQXSA-N -2 0 494.956 5.253 40 10 JKCBRL Cc1[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000408537230 570190754 /nfs/dbraw/zinc/19/07/54/570190754.db2.gz ZNWWUPUIBGZPLP-XYGWBWBKSA-N -2 0 455.558 5.571 40 10 JKCBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\SC(=S)N(c4ccc(Cl)cc4)C3=O)o2)c1 ZINC000409326848 570202395 /nfs/dbraw/zinc/20/23/95/570202395.db2.gz FIGCRLSHBXKKRY-ZDLGFXPLSA-N -2 0 485.926 5.402 40 10 JKCBRL O=C([O-])[C@@H](SC(=S)c1ccc(C(=S)S[C@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1 ZINC000001620468 194129534 /nfs/dbraw/zinc/12/95/34/194129534.db2.gz NILKISQEGXTVHI-PMACEKPBSA-N -2 0 498.672 6.156 40 10 JKCBRL Cc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000408634163 195479239 /nfs/dbraw/zinc/47/92/39/195479239.db2.gz PUFJSWPZDUIQBV-NDENLUEZSA-N -2 0 495.944 5.714 40 10 JKCBRL CCc1ccccc1N1C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)[N-]C1=S ZINC000022717900 521852195 /nfs/dbraw/zinc/85/21/95/521852195.db2.gz TYKWQFCPIIAOJG-ATVHPVEESA-N -2 0 480.929 5.532 40 10 JKCBRL C[C@H](Oc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=S)cc1)C(=O)[O-] ZINC000016322461 525924999 /nfs/dbraw/zinc/92/49/99/525924999.db2.gz SIUJHRGAGDUHKC-YWEFTTLKSA-N -2 0 465.314 5.153 40 10 JKCBRL O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)c1 ZINC000016450257 526370015 /nfs/dbraw/zinc/37/00/15/526370015.db2.gz DKWVQXFYBHTIEX-UVTDQMKNSA-N -2 0 470.865 5.109 40 10 JKCBRL Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000013361790 555387317 /nfs/dbraw/zinc/38/73/17/555387317.db2.gz DEJADAAAWGTQCI-VVZHRXSXSA-N -2 0 474.582 5.629 40 10 JKCBRL CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN([C@H](CCC(=O)[O-])C(=O)[O-])C2=O ZINC000036378942 560086750 /nfs/dbraw/zinc/08/67/50/560086750.db2.gz LTEYADKCUWEHSA-GTKYNLLOSA-N -2 0 499.604 5.333 40 10 biogenic,in-vitro JKCBRL O=C([O-])c1ccc(N2C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000095544352 569726785 /nfs/dbraw/zinc/72/67/85/569726785.db2.gz SHXMRBWVTZTQFL-FYJGNVAPSA-N -2 0 499.523 5.199 40 10 JKCBRL CCc1ccc(N2C(=O)C(=Cc3cc(Cl)c([O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000038173037 569800009 /nfs/dbraw/zinc/80/00/09/569800009.db2.gz MWJRDUIMLAHNFC-NTUHNPAUSA-N -2 0 465.756 5.042 40 10 JKCBRL O=C([O-])C1=CC(=[NH+][N-]c2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000104209360 569843101 /nfs/dbraw/zinc/84/31/01/569843101.db2.gz MRNBDIGPVRKDOB-YEUCEMRASA-N -2 0 471.407 5.076 40 10 JKCBRL COc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000104388938 569845597 /nfs/dbraw/zinc/84/55/97/569845597.db2.gz CAMUDURGYCTTQC-ZCAPXNBXSA-N -2 0 456.436 5.177 40 10 JKCBRL CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2C(=O)[O-])o1 ZINC000208525412 569875769 /nfs/dbraw/zinc/87/57/69/569875769.db2.gz JOPQDDFMPFAFJO-MHWRWJLKSA-N -2 0 485.279 5.456 40 10 JKCBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)o2)c1 ZINC000214097957 569876342 /nfs/dbraw/zinc/87/63/42/569876342.db2.gz HXZKBDFKMAPMPW-VXLYETTFSA-N -2 0 483.885 5.233 40 10 JKCBRL O=C([O-])[C@H](SC(=S)c1ccc(C(=S)S[C@@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1 ZINC000001620471 194129566 /nfs/dbraw/zinc/12/95/66/194129566.db2.gz NILKISQEGXTVHI-WOJBJXKFSA-N -2 0 498.672 6.156 40 10 JKCBRL O=S(=O)([O-])c1ccc(/N=N/c2c(NNc3ccccc3)ccc3cc(S(=O)(=O)[O-])ccc32)cc1 ZINC000004265574 194386645 /nfs/dbraw/zinc/38/66/45/194386645.db2.gz LHBDRLVLTXZKEH-SHHOIMCASA-N -2 0 498.542 5.188 40 10 JKCBRL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000059105029 195388534 /nfs/dbraw/zinc/38/85/34/195388534.db2.gz LOSGVDFSQUKENB-HYARGMPZSA-N -2 0 470.481 5.087 40 10 JKCBRL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000059135341 195390124 /nfs/dbraw/zinc/39/01/24/195390124.db2.gz IABMDPJYUILQDK-VCHYOVAHSA-N -2 0 481.867 5.092 40 10 JKCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000059198240 195394827 /nfs/dbraw/zinc/39/48/27/195394827.db2.gz KKAQERUYNIBAFY-WOJGMQOQSA-N -2 0 495.285 5.222 40 10 JKCBRL Cc1c(C(=O)[O-])cccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000016249937 525664846 /nfs/dbraw/zinc/66/48/46/525664846.db2.gz OMXNLZMTGCPABS-WQRHYEAKSA-N -2 0 495.285 5.222 40 10 JKCBRL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000008397091 554571926 /nfs/dbraw/zinc/57/19/26/554571926.db2.gz DOZWOIBIHPEPMU-LRDZBDLTSA-N -2 0 484.335 5.146 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)C([O-])=CC1=O ZINC000018127750 556291946 /nfs/dbraw/zinc/29/19/46/556291946.db2.gz BQOPZZKSXKNQIW-BYYHNAKLSA-N -2 0 483.594 5.844 40 10 JKCBRL CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000409230819 570177693 /nfs/dbraw/zinc/17/76/93/570177693.db2.gz FYLGFYFTGPQJKK-XDHOZWIPSA-N -2 0 494.956 5.253 40 10 JKCBRL Cc1[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=Nc1ccccc1C(=O)[O-] ZINC000408527313 570186385 /nfs/dbraw/zinc/18/63/85/570186385.db2.gz DIAGXHXDBHGRIE-JLPGSUDCSA-N -2 0 455.558 5.571 40 10 JKCBRL Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1C(=O)[O-] ZINC000059104686 195388060 /nfs/dbraw/zinc/38/80/60/195388060.db2.gz GKDACIANXHFFIP-WOJGMQOQSA-N -2 0 450.834 5.113 40 10 JKCBRL C[C@@H](Oc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=S)cc1)C(=O)[O-] ZINC000016322459 525917248 /nfs/dbraw/zinc/91/72/48/525917248.db2.gz SIUJHRGAGDUHKC-QQMDNXKGSA-N -2 0 465.314 5.153 40 10 JKCBRL Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)SC2=S)c(C)c1 ZINC000009233865 555007198 /nfs/dbraw/zinc/00/71/98/555007198.db2.gz SQGWLGVDWHLKRQ-RGVLZGJSSA-N -2 0 479.535 5.366 40 10 JKCBRL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000100525244 569763767 /nfs/dbraw/zinc/76/37/67/569763767.db2.gz DOZWOIBIHPEPMU-GSWFEHRJSA-N -2 0 484.335 5.146 40 10 JKCBRL O=C([O-])C1=CC(=[NH+][N-]c2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000104209364 569843170 /nfs/dbraw/zinc/84/31/70/569843170.db2.gz MRNBDIGPVRKDOB-KEEJTVGESA-N -2 0 471.407 5.076 40 10 JKCBRL Cc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000408633283 569984415 /nfs/dbraw/zinc/98/44/15/569984415.db2.gz JQPBZBIQYJJCNB-NDENLUEZSA-N -2 0 494.960 5.449 40 10 JKCBRL O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)[N-]C2=S)cc1 ZINC000409189861 570161593 /nfs/dbraw/zinc/16/15/93/570161593.db2.gz JJXXCJRIPSNZCG-UYRXBGFRSA-N -2 0 494.981 5.021 40 10 JKCBRL O=C([O-])c1ccccc1N=Nc1c(O)c2cc(Nc3ccccc3)ccc2cc1S(=O)(=O)[O-] ZINC000299888746 570177838 /nfs/dbraw/zinc/17/78/38/570177838.db2.gz WAMNFLXJMSWFES-UHFFFAOYSA-N -2 0 463.471 5.649 40 10 JKCBRL O=C([O-])[C@H](SC(=S)c1ccc(C(=S)S[C@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1 ZINC000001620469 194129520 /nfs/dbraw/zinc/12/95/20/194129520.db2.gz NILKISQEGXTVHI-BGYRXZFFSA-N -2 0 498.672 6.156 40 10 JKCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(C(=O)[O-])c3)C2=O)cc1C ZINC000033316863 524925036 /nfs/dbraw/zinc/92/50/36/524925036.db2.gz HFEMBOIBQSTMLH-HMAPJEAMSA-N -2 0 470.481 5.087 40 10 JKCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)o1 ZINC000015013393 555855098 /nfs/dbraw/zinc/85/50/98/555855098.db2.gz CHONILMKDCDFRI-BOPFTXTBSA-N -2 0 480.929 5.587 40 10 JKCBRL O=C([O-])C1=CC(=[NH+][N-]c2ccc(S(=O)(=O)[O-])cc2)C=C(N=Nc2ccc([N+](=O)[O-])cc2)C1=O ZINC000017721643 556264522 /nfs/dbraw/zinc/26/45/22/556264522.db2.gz MRNBDIGPVRKDOB-JKZRTEGISA-N -2 0 471.407 5.076 40 10 JKCBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc5ccccc54)C3=O)o2)c1 ZINC000214746700 569876935 /nfs/dbraw/zinc/87/69/35/569876935.db2.gz ZYQOFMBHXVBFBL-YDZHTSKRSA-N -2 0 499.500 5.733 40 10 JKCBRL COc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000004758263 194395038 /nfs/dbraw/zinc/39/50/38/194395038.db2.gz CAMUDURGYCTTQC-RLPYSRNMSA-N -2 0 456.436 5.177 40 10 JKCBRL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000033384683 526090228 /nfs/dbraw/zinc/09/02/28/526090228.db2.gz MYAUAPKQJAIKIO-YVLHZVERSA-N -2 0 481.867 5.092 40 10 JKCBRL Cc1cccc([N-]S(=O)(=O)c2ccc(NN=C3c4ccccc4C=C(C(=O)[O-])C3=O)cc2)n1 ZINC000004972336 554484050 /nfs/dbraw/zinc/48/40/50/554484050.db2.gz ORXXNQOAEAEAQN-OCEACIFDSA-N -2 0 462.487 5.163 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)C([O-])=CC1=O ZINC000017783036 556266507 /nfs/dbraw/zinc/26/65/07/556266507.db2.gz MZLFIOSNNBVWRF-CYYJNZCTSA-N -2 0 469.567 5.535 40 10 JKCBRL CCCCCCC1=CC(=NNc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)C([O-])=CC1=O ZINC000104090770 569840635 /nfs/dbraw/zinc/84/06/35/569840635.db2.gz BQOPZZKSXKNQIW-DQSJHHFOSA-N -2 0 483.594 5.844 40 10 JKCBRL O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N\c3cccc4ccccc43)c(S(=O)(=O)[O-])c2)cc1 ZINC000104174608 569842382 /nfs/dbraw/zinc/84/23/82/569842382.db2.gz PAILURZOPJKWEW-RIIXPHEHSA-N -2 0 496.526 6.164 40 10 JKCBRL COc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000104388933 569845636 /nfs/dbraw/zinc/84/56/36/569845636.db2.gz CAMUDURGYCTTQC-KATZTRTISA-N -2 0 456.436 5.177 40 10 JKCBRL