smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2c(c3cc(OC(=O)CCCCC(=O)[O-])ccc3n2C)c(C)c2c1ccnc2C(=O)NCCN(C)C ZINC000001997146 561680417 /nfs/dbraw/zinc/68/04/17/561680417.db2.gz TXTPBRTUWWAVID-UHFFFAOYSA-N -1 3 518.614 4.338 1 5 KIBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CCCCC(=O)[O-])ccc1n2C ZINC000002004577 561680381 /nfs/dbraw/zinc/68/03/81/561680381.db2.gz RLEDTSURDOBJSD-UHFFFAOYSA-N -1 3 504.587 4.030 1 5 KIBFHM COC(=O)C1CCN(CCc2cccc3c2[nH]c2c3c3c(c4c5c(ccn5C)ccc24)C(=O)[N-]C3=O)CC1 ZINC000013535113 561717893 /nfs/dbraw/zinc/71/78/93/561717893.db2.gz XOFQJBDORDALAH-UHFFFAOYSA-N -1 3 508.578 4.277 1 5 KIBFHM COc1cc([O-])c2c(=O)c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000014612725 571715195 /nfs/dbraw/zinc/71/51/95/571715195.db2.gz MNOCITGIWBOSNH-WUFINQPMSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc(=O)c2c([O-])c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c-2c1 ZINC000014612725 571715192 /nfs/dbraw/zinc/71/51/92/571715192.db2.gz MNOCITGIWBOSNH-WUFINQPMSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc([O-])c2c(=O)c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c2c1 ZINC000014612726 571715114 /nfs/dbraw/zinc/71/51/14/571715114.db2.gz MNOCITGIWBOSNH-VSGBNLITSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc(=O)c2c([O-])c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@@H]4O)c3n(C)c-2c1 ZINC000014612726 571715108 /nfs/dbraw/zinc/71/51/08/571715108.db2.gz MNOCITGIWBOSNH-VSGBNLITSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc([O-])c2c(=O)c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000014612727 571715130 /nfs/dbraw/zinc/71/51/30/571715130.db2.gz MNOCITGIWBOSNH-NSOVKSMOSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc(=O)c2c([O-])c3cccc(O[C@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c-2c1 ZINC000014612727 571715128 /nfs/dbraw/zinc/71/51/28/571715128.db2.gz MNOCITGIWBOSNH-NSOVKSMOSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc([O-])c2c(=O)c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c2c1 ZINC000014612728 571715267 /nfs/dbraw/zinc/71/52/67/571715267.db2.gz MNOCITGIWBOSNH-IZLXSDGUSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM COc1cc(=O)c2c([O-])c3cccc(O[C@@H]4c5c(ccc6ccc(=O)oc65)OC(C)(C)[C@H]4O)c3n(C)c-2c1 ZINC000014612728 571715265 /nfs/dbraw/zinc/71/52/65/571715265.db2.gz MNOCITGIWBOSNH-IZLXSDGUSA-N -1 3 515.518 4.164 1 5 endogenous,in-man KIBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CCCCCC(=O)[O-])ccc1n2C ZINC000026269681 561776922 /nfs/dbraw/zinc/77/69/22/561776922.db2.gz OQJDBJSHLDZQMW-UHFFFAOYSA-N -1 3 518.614 4.420 1 5 KIBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CC(C)(C)CC(=O)[O-])ccc1n2C ZINC000026269696 561777000 /nfs/dbraw/zinc/77/70/00/561777000.db2.gz SASLUGDAZOBEDC-UHFFFAOYSA-N -1 3 518.614 4.276 1 5 KIBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])ccc1n2C ZINC000026278325 561778564 /nfs/dbraw/zinc/77/85/64/561778564.db2.gz JBAARTHDSQEBIF-XMMPIXPASA-N -1 3 605.692 4.143 1 5 KIBFHM Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])ccc1n2C ZINC000026278331 561778544 /nfs/dbraw/zinc/77/85/44/561778544.db2.gz JBAARTHDSQEBIF-DEOSSOPVSA-N -1 3 605.692 4.143 1 5 KIBFHM Cc1c2c3cc4c(ccnc4C(=O)NCCN(C)C)c(C)c3n(C)c2ccc1OC(=O)CCCCC(=O)[O-] ZINC000026287761 561780085 /nfs/dbraw/zinc/78/00/85/561780085.db2.gz GSEHUHMBLWWXCG-UHFFFAOYSA-N -1 3 518.614 4.338 1 5 KIBFHM CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026573661 561798539 /nfs/dbraw/zinc/79/85/39/561798539.db2.gz QKRCKYPLONEPDX-UHFFFAOYSA-N -1 3 526.557 4.189 1 5 KIBFHM CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026573661 561798538 /nfs/dbraw/zinc/79/85/38/561798538.db2.gz QKRCKYPLONEPDX-UHFFFAOYSA-N -1 3 526.557 4.189 1 5 KIBFHM CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(Br)cc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)[N-]C4=O ZINC000028762183 561958428 /nfs/dbraw/zinc/95/84/28/561958428.db2.gz JNZWYUCWDGRRJE-SFSUPHRBSA-N -1 3 641.272 4.131 1 5 KIBFHM [O-]c1cc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2cc1COCc1c2ccccc2cc2ccccc21 ZINC000028888374 561978025 /nfs/dbraw/zinc/97/80/25/561978025.db2.gz VIXXNQQVCLZRBF-ITGKQZKFSA-N -1 3 512.558 4.386 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231214 562009278 /nfs/dbraw/zinc/00/92/78/562009278.db2.gz XJYPHZFNXOQNDC-HSZRJFAPSA-N -1 3 655.728 4.475 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)ccc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231221 562009309 /nfs/dbraw/zinc/00/93/09/562009309.db2.gz XJYPHZFNXOQNDC-QHCPKHFHSA-N -1 3 655.728 4.475 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231577 562009314 /nfs/dbraw/zinc/00/93/14/562009314.db2.gz PSVZRNJUQSYWCB-JOCHJYFZSA-N -1 3 700.725 4.383 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029231583 562009242 /nfs/dbraw/zinc/00/92/42/562009242.db2.gz PSVZRNJUQSYWCB-QFIPXVFZSA-N -1 3 700.725 4.383 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249394 562011000 /nfs/dbraw/zinc/01/10/00/562011000.db2.gz SCWGFKWFVVXZHG-OAQYLSRUSA-N -1 3 700.725 4.383 1 5 KIBFHM CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2ccc([N+](=O)[O-])c(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C ZINC000029249401 562011046 /nfs/dbraw/zinc/01/10/46/562011046.db2.gz SCWGFKWFVVXZHG-NRFANRHFSA-N -1 3 700.725 4.383 1 5 KIBFHM CCCS(=O)(=O)c1ccc([N-]c2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1 ZINC000040866505 562081454 /nfs/dbraw/zinc/08/14/54/562081454.db2.gz FTXDUXBGXXFBLF-UHFFFAOYSA-N -1 3 515.596 4.203 1 5 KIBFHM CC(C)c1noc(C2CCN(c3ncnc([N-]c4ccc(S(=O)(=O)C(C)C)cc4)c3[N+](=O)[O-])CC2)n1 ZINC000040867229 562081552 /nfs/dbraw/zinc/08/15/52/562081552.db2.gz QTBSMZUWNKCUQV-UHFFFAOYSA-N -1 3 515.596 4.201 1 5 KIBFHM NC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1[O-] ZINC000044069989 562652176 /nfs/dbraw/zinc/65/21/76/562652176.db2.gz KXBDUSMFEBYPIH-YFXJRYMSSA-N -1 3 526.391 4.416 1 5 KIBFHM Cn1c2ccccc2nc1NC(=O)C1CCC(CNC(=O)c2ccc([O-])c(-c3cccc([N+](=O)[O-])c3)c2)CC1 ZINC000045195607 562658852 /nfs/dbraw/zinc/65/88/52/562658852.db2.gz RKTZCUHFKFAJSA-UHFFFAOYSA-N -1 3 527.581 5.029 1 5 KIBFHM O=C(/C=C/c1ccc(C([O-])(O)C(F)(F)F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1 ZINC000049046828 562663748 /nfs/dbraw/zinc/66/37/48/562663748.db2.gz JYWHAJORAVEELI-KGVSQERTSA-N -1 3 514.416 4.200 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N(C)[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000049695078 562670155 /nfs/dbraw/zinc/67/01/55/562670155.db2.gz WCYQJOVQMKACRB-RYJQUDHMSA-N -1 3 602.021 4.482 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000049709197 562671269 /nfs/dbraw/zinc/67/12/69/562671269.db2.gz DNYKWQSMQQBJDU-OUMDNPPYSA-N -1 3 587.994 4.140 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000049710941 562671873 /nfs/dbraw/zinc/67/18/73/562671873.db2.gz BBJRXDZOCBYFCX-OUMDNPPYSA-N -1 3 587.994 4.140 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000049802131 562685479 /nfs/dbraw/zinc/68/54/79/562685479.db2.gz WJAUITICRDNWEX-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000049802131 562685478 /nfs/dbraw/zinc/68/54/78/562685478.db2.gz WJAUITICRDNWEX-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000049882035 562691284 /nfs/dbraw/zinc/69/12/84/562691284.db2.gz XGQCXTKAWJQIAH-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000049882035 562691283 /nfs/dbraw/zinc/69/12/83/562691283.db2.gz XGQCXTKAWJQIAH-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000049882039 562691305 /nfs/dbraw/zinc/69/13/05/562691305.db2.gz GRCWJEIKTAFNSO-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000049882039 562691304 /nfs/dbraw/zinc/69/13/04/562691304.db2.gz GRCWJEIKTAFNSO-QPLCGJKRSA-N -1 3 512.555 4.052 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N(C)[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000058480378 562698003 /nfs/dbraw/zinc/69/80/03/562698003.db2.gz WCYQJOVQMKACRB-IWOFBJJHSA-N -1 3 602.021 4.482 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000058482490 562698092 /nfs/dbraw/zinc/69/80/92/562698092.db2.gz BBJRXDZOCBYFCX-HFOXQMJASA-N -1 3 587.994 4.140 1 5 KIBFHM COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2 ZINC000064415743 562705034 /nfs/dbraw/zinc/70/50/34/562705034.db2.gz RYEKECCDFGFKDP-SFHVURJKSA-N -1 3 558.634 4.336 1 5 KIBFHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000082170375 562741472 /nfs/dbraw/zinc/74/14/72/562741472.db2.gz SYLBEXNEKUBWKT-ZIAGYGMSSA-N -1 3 620.506 4.109 1 5 KIBFHM O=C(NC1CC[NH+](C2CCC3(CC2)OCCO3)CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000096940116 562804857 /nfs/dbraw/zinc/80/48/57/562804857.db2.gz PCWXXWYRNJIHHJ-UHFFFAOYSA-N -1 3 580.594 4.333 1 5 KIBFHM CCCCc1nnc([S@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1 ZINC000103213230 562816848 /nfs/dbraw/zinc/81/68/48/562816848.db2.gz JCEVCNOWVJANLE-WBCKFURZSA-N -1 3 585.650 4.317 1 5 KIBFHM CCCCc1nnc([S@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1 ZINC000103213230 562816847 /nfs/dbraw/zinc/81/68/47/562816847.db2.gz JCEVCNOWVJANLE-WBCKFURZSA-N -1 3 585.650 4.317 1 5 KIBFHM CCCCc1nnc([S@@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[n-]n2)cc1 ZINC000103213233 562816830 /nfs/dbraw/zinc/81/68/30/562816830.db2.gz JCEVCNOWVJANLE-HUESYALOSA-N -1 3 585.650 4.317 1 5 KIBFHM CCCCc1nnc([S@@](=O)Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[n-]2)cc1 ZINC000103213233 562816829 /nfs/dbraw/zinc/81/68/29/562816829.db2.gz JCEVCNOWVJANLE-HUESYALOSA-N -1 3 585.650 4.317 1 5 KIBFHM CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](CNc1ncnc([N-]c3ccc(S(C)(=O)=O)cc3)c1[N+](=O)[O-])C2 ZINC000103232133 562818347 /nfs/dbraw/zinc/81/83/47/562818347.db2.gz PLILOTGLZKBWAX-VBUUOAMHSA-N -1 3 532.623 4.122 1 5 KIBFHM NC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)CN(C(=S)Nc1ccc(Cl)cc1)CC2 ZINC000103257767 562820983 /nfs/dbraw/zinc/82/09/83/562820983.db2.gz OQJJTSWODYTSHQ-UHFFFAOYSA-N -1 3 505.965 4.009 1 5 KIBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2 ZINC000103257800 562820971 /nfs/dbraw/zinc/82/09/71/562820971.db2.gz JWJKODGHEVOCDS-UHFFFAOYSA-N -1 3 505.965 4.313 1 5 KIBFHM NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc(Cl)cc1)C2 ZINC000103257825 562820988 /nfs/dbraw/zinc/82/09/88/562820988.db2.gz AZQALPDEGNCLHY-UHFFFAOYSA-N -1 3 522.033 4.478 1 5 KIBFHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cn(CCO)c4c5cccnc5c(Cl)cc4c3=O)cc2)cc1 ZINC000103288404 562823945 /nfs/dbraw/zinc/82/39/45/562823945.db2.gz DPWVNGHUYUVTAC-UHFFFAOYSA-N -1 3 579.034 4.257 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000169303546 562853210 /nfs/dbraw/zinc/85/32/10/562853210.db2.gz DNYKWQSMQQBJDU-TWVZQSRDSA-N -1 3 587.994 4.140 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N(C)[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000169305034 562853389 /nfs/dbraw/zinc/85/33/89/562853389.db2.gz WCYQJOVQMKACRB-LCGRTSHQSA-N -1 3 602.021 4.482 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000169306080 562853527 /nfs/dbraw/zinc/85/35/27/562853527.db2.gz BBJRXDZOCBYFCX-TWVZQSRDSA-N -1 3 587.994 4.140 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000253676348 562882767 /nfs/dbraw/zinc/88/27/67/562882767.db2.gz DNYKWQSMQQBJDU-HFOXQMJASA-N -1 3 587.994 4.140 1 5 KIBFHM CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)N[C@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000253676351 562882763 /nfs/dbraw/zinc/88/27/63/562882763.db2.gz DNYKWQSMQQBJDU-NJRQHTIISA-N -1 3 587.994 4.140 1 5 KIBFHM COc1ccc2c(=O)c3c([O-])cc4c(c3n(C)c2c1[C@@]1(O)C(=O)c2cc(C)cc3ccc(=O)n1c23)C=CC(C)(C)O4 ZINC000653702458 562907544 /nfs/dbraw/zinc/90/75/44/562907544.db2.gz XLPUBLKUJHSITH-JGCGQSQUSA-N -1 3 550.567 4.103 1 5 KIBFHM COc1ccc2c(=O)c3c([O-])cc4c(c3n(C)c2c1[C@]1(O)C(=O)c2cc(C)cc3ccc(=O)n1c23)C=CC(C)(C)O4 ZINC000653702459 562907520 /nfs/dbraw/zinc/90/75/20/562907520.db2.gz XLPUBLKUJHSITH-YTTGMZPUSA-N -1 3 550.567 4.103 1 5 KIBFHM