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@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(Cc1cccc(Br)c1)C(=O)[O-] ZINC000013807372 563008588 /nfs/dbraw/zinc/00/85/88/563008588.db2.gz WJETXDWIILBXCI-UZLBHIALSA-N 0 2 449.349 3.637 1 0 IHAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccccc1S)CC(C)C ZINC000013888804 563013773 /nfs/dbraw/zinc/01/37/73/563013773.db2.gz DKYCKWKKKJFMCV-CTNGQTDRSA-N 0 2 428.598 3.662 1 0 IHAFLN CCCCc1[nH+]cc(C[NH2+][C@H](Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000026477544 563032212 /nfs/dbraw/zinc/03/22/12/563032212.db2.gz RULPDOHXVNFNHJ-HXUWFJFHSA-N 0 2 441.553 3.819 1 0 IHAFLN Cc1c(C)c2c(c(C)c1O)CC[C@@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027429924 563042274 /nfs/dbraw/zinc/04/22/74/563042274.db2.gz GHVMCVHCRDMSIU-PKOBYXMFSA-N 0 2 427.522 3.984 1 0 IHAFLN O=[P@]([O-])(C[NH2+][C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1)Oc1ccccc1 ZINC000029326156 563077999 /nfs/dbraw/zinc/07/79/99/563077999.db2.gz PFPVFUBQMWFXDN-NRFANRHFSA-N 0 2 435.424 3.962 1 0 IHAFLN O=C([O-])CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1cc[nH+]c1 ZINC000038337189 563097518 /nfs/dbraw/zinc/09/75/18/563097518.db2.gz YYPXONRCPHTUGC-KRWDZBQOSA-N 0 2 441.981 3.947 1 0 IHAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)CO[P@@](=O)([O-])O ZINC000049068975 563137570 /nfs/dbraw/zinc/13/75/70/563137570.db2.gz NRSOKUKPKITAQK-QHCPKHFHSA-N 0 2 443.436 3.878 1 0 IHAFLN [NH3+][C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)CO[P@](=O)([O-])O ZINC000049068975 563137573 /nfs/dbraw/zinc/13/75/73/563137573.db2.gz NRSOKUKPKITAQK-QHCPKHFHSA-N 0 2 443.436 3.878 1 0 IHAFLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)no1 ZINC000096271193 563196772 /nfs/dbraw/zinc/19/67/72/563196772.db2.gz QXWOEUMASWNXPT-UHFFFAOYSA-N 0 2 430.530 3.874 1 0 IHAFLN Cn1ccnc1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3O)n2)c1 ZINC000003815601 562938563 /nfs/dbraw/zinc/93/85/63/562938563.db2.gz ANYDGTKZBSTRJJ-UHFFFAOYSA-N 0 2 445.435 3.755 1 0 IHAFLN CC(=O)Oc1c(Br)c2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC(C)=O ZINC000013584571 562994925 /nfs/dbraw/zinc/99/49/25/562994925.db2.gz NTXZFYNQSHRXSP-UHFFFAOYSA-N 0 2 433.210 3.779 1 0 IHAFLN COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(C)(C)C)cc1 ZINC000027626467 563044674 /nfs/dbraw/zinc/04/46/74/563044674.db2.gz CXKCGNWJXTWUOO-LJQANCHMSA-N 0 2 426.538 3.817 1 0 IHAFLN Nc1ccc(C[C@H](C(=O)[O-])c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)c[nH+]1 ZINC000013985365 563014240 /nfs/dbraw/zinc/01/42/40/563014240.db2.gz NPENPHRKLALGHB-FQEVSTJZSA-N 0 2 442.479 3.904 1 0 IHAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000026838000 563037445 /nfs/dbraw/zinc/03/74/45/563037445.db2.gz VUGWDUAFDNEHMZ-QHCPKHFHSA-N 0 2 436.508 3.599 1 0 IHAFLN COc1c(N2CCc3sc(C=O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000028821933 563065540 /nfs/dbraw/zinc/06/55/40/563065540.db2.gz LJKCUGJKVKGJOE-UHFFFAOYSA-N 0 2 442.468 3.619 1 0 IHAFLN S=c1[nH]nc(CO[C@@H](Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)o1 ZINC000040402219 563100879 /nfs/dbraw/zinc/10/08/79/563100879.db2.gz CFCSQCDRQFBPKC-INIZCTEOSA-N 0 2 428.905 3.547 1 0 IHAFLN COc1ccc(OC)c(CC(=O)c2ccc(O)c(C(=O)NCCc3ccc(F)cc3)c2)c1 ZINC000001661625 562924314 /nfs/dbraw/zinc/92/43/14/562924314.db2.gz PFUICXQINROWGD-UHFFFAOYSA-N 0 2 437.467 3.946 1 0 IHAFLN CCCCc1[nH+]cc(C[NH2+][C@@H](Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000001552298 562922916 /nfs/dbraw/zinc/92/29/16/562922916.db2.gz RULPDOHXVNFNHJ-FQEVSTJZSA-N 0 2 441.553 3.819 1 0 IHAFLN C[C@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(Cc1cccc(Br)c1)C(=O)[O-] ZINC000013807367 563008608 /nfs/dbraw/zinc/00/86/08/563008608.db2.gz WJETXDWIILBXCI-JXFKEZNVSA-N 0 2 449.349 3.637 1 0 IHAFLN CCCCc1[nH+]cc(C[NH2+][C@H](Cc2ccccc2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000026473994 563032126 /nfs/dbraw/zinc/03/21/26/563032126.db2.gz MAKQOQPMIFHNRJ-JOCHJYFZSA-N 0 2 435.524 3.758 1 0 IHAFLN COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccccc1C(F)(F)F ZINC000027618811 563044512 /nfs/dbraw/zinc/04/45/12/563044512.db2.gz TYFWDERYXPQWSY-MRXNPFEDSA-N 0 2 438.427 3.538 1 0 IHAFLN COc1c(N2C[C@@H](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c21 ZINC000028458129 563054893 /nfs/dbraw/zinc/05/48/93/563054893.db2.gz GRMMBRLAIGZRIB-CHWSQXEVSA-N 0 2 426.444 3.634 1 0 IHAFLN CSc1nc2nc(-c3ccco3)nn2c(=NC(=O)C(c2ccccc2)c2ccccc2)[nH]1 ZINC000049068073 563137446 /nfs/dbraw/zinc/13/74/46/563137446.db2.gz YBQYCFLVEKFGGT-UHFFFAOYSA-N 0 2 442.504 3.694 1 0 IHAFLN C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)C1CCCC1 ZINC000085595321 291364036 /nfs/dbraw/zinc/36/40/36/291364036.db2.gz PDXFAIVRSNOIAK-NDWVNKNYSA-N 0 2 428.481 3.753 1 0 biogenic,in-vitro IHAFLN C[N@@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3)c2c1Cl ZINC000013650285 562999054 /nfs/dbraw/zinc/99/90/54/562999054.db2.gz RYMOANQPHXHEKC-KBPBESRZSA-N 0 2 445.853 3.513 1 0 IHAFLN C[N@H+]1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3)c2c1Cl ZINC000013650285 562999055 /nfs/dbraw/zinc/99/90/55/562999055.db2.gz RYMOANQPHXHEKC-KBPBESRZSA-N 0 2 445.853 3.513 1 0 IHAFLN C[NH+](C)CC(=O)Nc1cc(C(=O)[O-])cc(OCc2ccccc2)c1C(=O)c1ccccc1 ZINC000039222842 563098921 /nfs/dbraw/zinc/09/89/21/563098921.db2.gz OOAHFOUQQRRANU-UHFFFAOYSA-N 0 2 432.476 3.695 1 0 IHAFLN CC(=O)Nc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1 ZINC000045338259 563131661 /nfs/dbraw/zinc/13/16/61/563131661.db2.gz HAOMHNAUBMJGJC-UHFFFAOYSA-N 0 2 431.423 3.908 1 0 IHAFLN Cc1nc(N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)CC(C)C)c(C(=O)[O-])c[nH+]1 ZINC000013832797 563011490 /nfs/dbraw/zinc/01/14/90/563011490.db2.gz VNXLIKRRXSTBCZ-UHFFFAOYSA-N 0 2 443.511 3.993 1 0 IHAFLN Cc1c(C)c2c(c(C)c1O)CC[C@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 ZINC000027429920 563042301 /nfs/dbraw/zinc/04/23/01/563042301.db2.gz GHVMCVHCRDMSIU-IEBWSBKVSA-N 0 2 427.522 3.984 1 0 IHAFLN Cc1cc(OCCOc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000028706712 563062111 /nfs/dbraw/zinc/06/21/11/563062111.db2.gz SUQBZXDKAQOCKW-JOCHJYFZSA-N 0 2 433.464 3.714 1 0 IHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1 ZINC000040403762 563101081 /nfs/dbraw/zinc/10/10/81/563101081.db2.gz IOBZROVFXAOQQI-FQEVSTJZSA-N 0 2 428.466 3.581 1 0 IHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1 ZINC000040403762 563101079 /nfs/dbraw/zinc/10/10/79/563101079.db2.gz IOBZROVFXAOQQI-FQEVSTJZSA-N 0 2 428.466 3.581 1 0 IHAFLN CCCCc1[nH+]cc(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000001552296 562922924 /nfs/dbraw/zinc/92/29/24/562922924.db2.gz MAKQOQPMIFHNRJ-QFIPXVFZSA-N 0 2 435.524 3.758 1 0 IHAFLN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)[nH+]cc1C(=O)[O-] ZINC000013832793 563011518 /nfs/dbraw/zinc/01/15/18/563011518.db2.gz ZJONKXVVDYTTBD-UHFFFAOYSA-N 0 2 429.484 3.747 1 0 IHAFLN O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cccnc1 ZINC000014020430 563014359 /nfs/dbraw/zinc/01/43/59/563014359.db2.gz VSGFRHHVICROBS-OAQYLSRUSA-N 0 2 436.556 3.655 1 0 IHAFLN CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 ZINC000029128716 563075249 /nfs/dbraw/zinc/07/52/49/563075249.db2.gz WVYUBYOZPPLWTR-UHFFFAOYSA-N 0 2 440.399 3.722 1 0 IHAFLN CC(C)(Oc1ccc(C[N@H+](CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)[O-] ZINC000049045688 563136583 /nfs/dbraw/zinc/13/65/83/563136583.db2.gz OJQFXZXJQWMGHN-UHFFFAOYSA-N 0 2 436.508 3.840 1 0 IHAFLN CC(C)(Oc1ccc(C[N@@H+](CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)[O-] ZINC000049045688 563136584 /nfs/dbraw/zinc/13/65/84/563136584.db2.gz OJQFXZXJQWMGHN-UHFFFAOYSA-N 0 2 436.508 3.840 1 0 IHAFLN COc1cc(CCC[C@@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C ZINC000001485252 562922142 /nfs/dbraw/zinc/92/21/42/562922142.db2.gz MWAWVTYQASXVJZ-KRWDZBQOSA-N 0 2 426.425 3.788 1 0 IHAFLN COc1cc([C@H]2Oc3cc(=O)c4c(O)cc(-c5ccccc5)oc-4c3O[C@@H]2CO)ccc1O ZINC000005833587 562944909 /nfs/dbraw/zinc/94/49/09/562944909.db2.gz FECLWLKPCOCFKF-FYYLOGMGSA-N 0 2 448.427 3.753 1 0 IHAFLN C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000013781981 563006700 /nfs/dbraw/zinc/00/67/00/563006700.db2.gz BEQWHMKGQHGLOD-VOBQZIQPSA-N 0 2 448.445 3.794 1 0 IHAFLN Cc1c(C)c2c(c(C)c1O)CC[C@@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027429915 563042278 /nfs/dbraw/zinc/04/22/78/563042278.db2.gz GHVMCVHCRDMSIU-HKUYNNGSSA-N 0 2 427.522 3.984 1 0 IHAFLN COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1C[C@H]1SC(=O)NC1=O ZINC000027629460 563044750 /nfs/dbraw/zinc/04/47/50/563044750.db2.gz HFTLJJGLBXMZDO-MRXNPFEDSA-N 0 2 438.427 3.538 1 0 IHAFLN COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)cn2)cn1 ZINC000040379421 563099506 /nfs/dbraw/zinc/09/95/06/563099506.db2.gz OOTJIJWBKDCQFY-UHFFFAOYSA-N 0 2 449.536 3.590 1 0 IHAFLN Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F ZINC000095584173 563188505 /nfs/dbraw/zinc/18/85/05/563188505.db2.gz SKFQAZYJVRZYKS-UHFFFAOYSA-N 0 2 443.435 3.748 1 0 IHAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)CO[P@@](=O)([O-])O ZINC000049068973 563137579 /nfs/dbraw/zinc/13/75/79/563137579.db2.gz NRSOKUKPKITAQK-HSZRJFAPSA-N 0 2 443.436 3.878 1 0 IHAFLN [NH3+][C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)CO[P@](=O)([O-])O ZINC000049068973 563137580 /nfs/dbraw/zinc/13/75/80/563137580.db2.gz NRSOKUKPKITAQK-HSZRJFAPSA-N 0 2 443.436 3.878 1 0 IHAFLN C[C@@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccc5)CC4)cc3n21 ZINC000027524398 563042983 /nfs/dbraw/zinc/04/29/83/563042983.db2.gz PHZYBBALVYJRIB-ZDUSSCGKSA-N 0 2 425.485 3.790 1 0 IHAFLN COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000027621382 563044502 /nfs/dbraw/zinc/04/45/02/563044502.db2.gz KTCCGBRQGXGXRY-MRXNPFEDSA-N 0 2 438.427 3.538 1 0 IHAFLN O=C(C=Cc1ccc(O)cc1)Oc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1 ZINC000059586720 291374583 /nfs/dbraw/zinc/37/45/83/291374583.db2.gz OBSPVONVWCVMCK-KMKOMSMNSA-N 0 2 432.384 3.901 1 0 biogenic,in-vitro IHAFLN COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C ZINC000003825180 562938924 /nfs/dbraw/zinc/93/89/24/562938924.db2.gz MWAWVTYQASXVJZ-QGZVFWFLSA-N 0 2 426.425 3.788 1 0 IHAFLN CCOC(=O)c1cc2cc(-c3c(=O)c4c(O)cc(O)cc4oc3C(=O)OCC)ccc2o1 ZINC000004257880 562942977 /nfs/dbraw/zinc/94/29/77/562942977.db2.gz YFBGAYXNOMDEKN-UHFFFAOYSA-N 0 2 438.388 3.971 3 0 IHAFLN C[C@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000013807754 563008643 /nfs/dbraw/zinc/00/86/43/563008643.db2.gz OBFAZXJZCQDBEH-JXFKEZNVSA-N 0 2 438.450 3.893 1 0 IHAFLN COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000027621376 563044486 /nfs/dbraw/zinc/04/44/86/563044486.db2.gz KTCCGBRQGXGXRY-INIZCTEOSA-N 0 2 438.427 3.538 1 0 IHAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cccc[nH+]4)CC3)c(C(F)F)c21 ZINC000027857414 563047434 /nfs/dbraw/zinc/04/74/34/563047434.db2.gz PXGZEOHHKJIZKB-UHFFFAOYSA-N 0 2 446.429 3.518 1 0 IHAFLN COc1c(N2C[C@H](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c21 ZINC000028458406 563054879 /nfs/dbraw/zinc/05/48/79/563054879.db2.gz GRMMBRLAIGZRIB-BETUJISGSA-N 0 2 426.444 3.634 1 0 IHAFLN C[C@H]1C[N@H+](Cc2cc(Cl)ccc2CC(=O)[O-])CCN1C(=O)Cc1ccc(Cl)cc1 ZINC000066114571 563159268 /nfs/dbraw/zinc/15/92/68/563159268.db2.gz UTYMAGFCZOUQSX-HNNXBMFYSA-N 0 2 435.351 3.896 1 0 IHAFLN C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2CC(=O)[O-])CCN1C(=O)Cc1ccc(Cl)cc1 ZINC000066114571 563159269 /nfs/dbraw/zinc/15/92/69/563159269.db2.gz UTYMAGFCZOUQSX-HNNXBMFYSA-N 0 2 435.351 3.896 1 0 IHAFLN Cc1oc(-c2ccccc2)nc1CN(C)C(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000013887735 563013788 /nfs/dbraw/zinc/01/37/88/563013788.db2.gz UVODFZILDQFNJX-LJQANCHMSA-N 0 2 435.505 3.816 1 0 IHAFLN Cc1cc(OCCOc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000028706715 563062093 /nfs/dbraw/zinc/06/20/93/563062093.db2.gz SUQBZXDKAQOCKW-QFIPXVFZSA-N 0 2 433.464 3.714 1 0 IHAFLN CCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1 ZINC000028885402 563068054 /nfs/dbraw/zinc/06/80/54/563068054.db2.gz VRQIVAUMJYFNSF-UHFFFAOYSA-N 0 2 427.468 3.706 1 0 IHAFLN Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc32)n1 ZINC000045298868 563128962 /nfs/dbraw/zinc/12/89/62/563128962.db2.gz KLYQDJNGFRQPRS-UHFFFAOYSA-N 0 2 431.474 3.868 1 0 IHAFLN O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c([nH+]2)NCCC3)CC1)c1cccnc1 ZINC000003942529 562939589 /nfs/dbraw/zinc/93/95/89/562939589.db2.gz VSGFRHHVICROBS-NRFANRHFSA-N 0 2 436.556 3.655 1 0 IHAFLN C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558112 562993513 /nfs/dbraw/zinc/99/35/13/562993513.db2.gz CYPPTBULVATBJE-LFIBNONCSA-N 0 2 433.464 3.818 1 0 IHAFLN CCCCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c[nH+]1 ZINC000013832788 563011397 /nfs/dbraw/zinc/01/13/97/563011397.db2.gz UZEIWFSLLLRAPZ-UHFFFAOYSA-N 0 2 429.484 3.977 1 0 IHAFLN Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)cc1 ZINC000013864287 563013507 /nfs/dbraw/zinc/01/35/07/563013507.db2.gz ALQRUULAVXAWSN-UHFFFAOYSA-N 0 2 441.553 3.921 1 0 IHAFLN O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000027985482 563048798 /nfs/dbraw/zinc/04/87/98/563048798.db2.gz IUUYINVCXZRHOV-UHFFFAOYSA-N 0 2 434.502 3.796 1 0 IHAFLN CCc1[nH+]c2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029393994 563079106 /nfs/dbraw/zinc/07/91/06/563079106.db2.gz OOEJDMPSOGBATM-SAPNQHFASA-N 0 2 443.511 3.659 1 0 IHAFLN CC(C)c1s/c(=N\S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl ZINC000014165357 563014347 /nfs/dbraw/zinc/01/43/47/563014347.db2.gz IIWLQNGPKWAHDD-SSZFMOIBSA-N 0 2 425.757 3.621 1 0 IHAFLN CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1S)CC(C)C ZINC000026828610 563037138 /nfs/dbraw/zinc/03/71/38/563037138.db2.gz DKYCKWKKKJFMCV-FPOVZHCZSA-N 0 2 428.598 3.662 1 0 IHAFLN COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(C)(C)C)cc1 ZINC000027626461 563044661 /nfs/dbraw/zinc/04/46/61/563044661.db2.gz CXKCGNWJXTWUOO-IBGZPJMESA-N 0 2 426.538 3.817 1 0 IHAFLN Cc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 ZINC000028819220 563065152 /nfs/dbraw/zinc/06/51/52/563065152.db2.gz FEDPGAGFCOIMEX-UHFFFAOYSA-N 0 2 425.435 3.922 1 0 IHAFLN S=c1[nH]nc(CO[C@H](Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)o1 ZINC000040402222 563100897 /nfs/dbraw/zinc/10/08/97/563100897.db2.gz CFCSQCDRQFBPKC-MRXNPFEDSA-N 0 2 428.905 3.547 1 0 IHAFLN COc1c(C[C@@H]2SC(=O)NC2=O)cccc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000027618868 563044490 /nfs/dbraw/zinc/04/44/90/563044490.db2.gz KVOBEHAICHPFEF-HNNXBMFYSA-N 0 2 438.427 3.538 1 0 IHAFLN O=C([O-])c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000040973293 563115026 /nfs/dbraw/zinc/11/50/26/563115026.db2.gz OKUDYOSQRBEFPD-UHFFFAOYSA-N 0 2 425.492 3.640 1 0 IHAFLN Cc1cc(O)c(C(=O)CCCCCCC(=O)Nc2c(=O)[nH]c3cssc2-3)c(=O)o1 ZINC000095585372 563188834 /nfs/dbraw/zinc/18/88/34/563188834.db2.gz JNWWJFCESBXCBN-UHFFFAOYSA-N 0 2 436.511 3.732 1 0 IHAFLN Cc1c(C)c2c(c(C)c1O)CC[C@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 ZINC000027429910 563042303 /nfs/dbraw/zinc/04/23/03/563042303.db2.gz GHVMCVHCRDMSIU-MJGOQNOKSA-N 0 2 427.522 3.984 1 0 IHAFLN O=C(NCc1ccc(F)cc1)c1c(O)c(=O)n(C/C=C/c2ccccc2)nc1C(F)(F)F ZINC000084711791 563177498 /nfs/dbraw/zinc/17/74/98/563177498.db2.gz RZXHGXICDNERFE-QPJJXVBHSA-N 0 2 447.388 3.750 1 0 IHAFLN O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(OCCCO)c21 ZINC000085569465 291376812 /nfs/dbraw/zinc/37/68/12/291376812.db2.gz AYQWWAVZRCKBKA-UHFFFAOYSA-N 0 2 434.444 3.929 1 0 biogenic,in-vitro IHAFLN COc1cc2c(cc1OC[C@H](O)CO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952747 563069847 /nfs/dbraw/zinc/06/98/47/563069847.db2.gz PRDQUWAZRMHOPI-HXUWFJFHSA-N 0 2 444.487 3.761 1 0 IHAFLN COc1cc2c(cc1OC[C@H](O)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952747 563069849 /nfs/dbraw/zinc/06/98/49/563069849.db2.gz PRDQUWAZRMHOPI-HXUWFJFHSA-N 0 2 444.487 3.761 1 0 IHAFLN COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000066099621 563158140 /nfs/dbraw/zinc/15/81/40/563158140.db2.gz KAKWGPAVBVJIAN-QGZVFWFLSA-N 0 2 448.878 3.676 1 0 IHAFLN O=C([O-])CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1cc[nH+]c1 ZINC000013730381 563001685 /nfs/dbraw/zinc/00/16/85/563001685.db2.gz NTOVDNVGWCTIPQ-INIZCTEOSA-N 0 2 427.954 3.556 1 0 IHAFLN CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000045284855 563128081 /nfs/dbraw/zinc/12/80/81/563128081.db2.gz AIYYEMMWHVIHEP-UHFFFAOYSA-N 0 2 443.519 3.793 1 0 IHAFLN Cc1oc(-c2ccccc2)nc1CN(C)C(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000003798427 562938211 /nfs/dbraw/zinc/93/82/11/562938211.db2.gz UVODFZILDQFNJX-IBGZPJMESA-N 0 2 435.505 3.816 1 0 IHAFLN C[C@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000013807758 563008582 /nfs/dbraw/zinc/00/85/82/563008582.db2.gz OBFAZXJZCQDBEH-UZLBHIALSA-N 0 2 438.450 3.893 1 0 IHAFLN CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cc(N)cc1C(=O)[O-] ZINC000013832839 563011611 /nfs/dbraw/zinc/01/16/11/563011611.db2.gz SXTLLAYKMPLFHX-UHFFFAOYSA-N 0 2 429.484 3.626 1 0 IHAFLN COc1c(C[C@H]2SC(=O)NC2=O)cccc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000027618875 563044515 /nfs/dbraw/zinc/04/45/15/563044515.db2.gz KVOBEHAICHPFEF-OAHLLOKOSA-N 0 2 438.427 3.538 1 0 IHAFLN CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4nccs4)s3)c2)CC1 ZINC000036184892 563091785 /nfs/dbraw/zinc/09/17/85/563091785.db2.gz DPCITOXJVNGDHY-UHFFFAOYSA-N 0 2 445.595 3.799 1 0 IHAFLN CCCCc1[nH+]cc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)[O-])cc1 ZINC000036222418 563092222 /nfs/dbraw/zinc/09/22/22/563092222.db2.gz XDEYLPDDRSQZQP-MOSHPQCFSA-N 0 2 438.528 3.911 1 0 IHAFLN COC(=O)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1 ZINC000072175359 563165396 /nfs/dbraw/zinc/16/53/96/563165396.db2.gz HRAZLOGCIRTTGT-UHFFFAOYSA-N 0 2 443.463 3.817 1 0 IHAFLN NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)cnc32)c1 ZINC000095563695 563182990 /nfs/dbraw/zinc/18/29/90/563182990.db2.gz QSOMIMVEQQLJPU-UHFFFAOYSA-N 0 2 436.471 3.917 1 0 IHAFLN CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1 ZINC000027315674 563041491 /nfs/dbraw/zinc/04/14/91/563041491.db2.gz MJIJCXZORNHSKX-FQEVSTJZSA-N 0 2 434.521 3.553 1 0 IHAFLN COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccccc1C(F)(F)F ZINC000027618806 563044437 /nfs/dbraw/zinc/04/44/37/563044437.db2.gz TYFWDERYXPQWSY-INIZCTEOSA-N 0 2 438.427 3.538 1 0 IHAFLN CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O ZINC000028347840 563053149 /nfs/dbraw/zinc/05/31/49/563053149.db2.gz VFIHSHQEJFZETC-UHFFFAOYSA-N 0 2 448.726 3.702 1 0 IHAFLN C[C@@H]1C[N@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)[O-] ZINC000028821517 563065376 /nfs/dbraw/zinc/06/53/76/563065376.db2.gz RXOZQRSGERTCJX-JKSUJKDBSA-N 0 2 448.922 3.606 1 0 IHAFLN C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)[O-] ZINC000028821517 563065377 /nfs/dbraw/zinc/06/53/77/563065377.db2.gz RXOZQRSGERTCJX-JKSUJKDBSA-N 0 2 448.922 3.606 1 0 IHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1 ZINC000040898740 563110763 /nfs/dbraw/zinc/11/07/63/563110763.db2.gz GTROXDSLWCVOIS-QFIPXVFZSA-N 0 2 445.456 3.762 1 0 IHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1 ZINC000040898740 563110764 /nfs/dbraw/zinc/11/07/64/563110764.db2.gz GTROXDSLWCVOIS-QFIPXVFZSA-N 0 2 445.456 3.762 1 0 IHAFLN COc1nc(N2CCC(C(=O)[O-])CC2)cc(NCCc2ccc(Cl)cc2Cl)[nH+]1 ZINC000066104680 563158744 /nfs/dbraw/zinc/15/87/44/563158744.db2.gz BYAWAXOLOBCSIC-UHFFFAOYSA-N 0 2 425.316 3.748 1 0 IHAFLN COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)[O-])CC2)[nH+]1 ZINC000066104680 563158745 /nfs/dbraw/zinc/15/87/45/563158745.db2.gz BYAWAXOLOBCSIC-UHFFFAOYSA-N 0 2 425.316 3.748 1 0 IHAFLN CC(C)(O)[C@@H](O)Cc1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C)(C)C=C2 ZINC000014618567 291365781 /nfs/dbraw/zinc/36/57/81/291365781.db2.gz KDLWJPRQMJSOEH-SFHVURJKSA-N 0 2 438.476 3.730 1 0 biogenic,in-vitro IHAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000013807752 563008576 /nfs/dbraw/zinc/00/85/76/563008576.db2.gz OBFAZXJZCQDBEH-OXJNMPFZSA-N 0 2 438.450 3.893 1 0 IHAFLN Nc1ccc(C[C@@H](C(=O)[O-])c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)c[nH+]1 ZINC000013985363 563014245 /nfs/dbraw/zinc/01/42/45/563014245.db2.gz NPENPHRKLALGHB-HXUWFJFHSA-N 0 2 442.479 3.904 1 0 IHAFLN O=C([O-])CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1cc[nH+]c1 ZINC000038337190 563097512 /nfs/dbraw/zinc/09/75/12/563097512.db2.gz YYPXONRCPHTUGC-QGZVFWFLSA-N 0 2 441.981 3.947 1 0 IHAFLN CCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000013761369 563005105 /nfs/dbraw/zinc/00/51/05/563005105.db2.gz AXNXKWXEPIXRQC-UHFFFAOYSA-N 0 2 435.347 3.822 1 0 IHAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000013807756 563008611 /nfs/dbraw/zinc/00/86/11/563008611.db2.gz OBFAZXJZCQDBEH-OXQOHEQNSA-N 0 2 438.450 3.893 1 0 IHAFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)CC2CCCCC2)C3)cc1C ZINC000013446752 562987048 /nfs/dbraw/zinc/98/70/48/562987048.db2.gz ACSYXDJWJGGFSE-NRFANRHFSA-N 0 2 425.529 3.557 1 0 IHAFLN Cc1cn(-c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)cn1 ZINC000013474069 562988652 /nfs/dbraw/zinc/98/86/52/562988652.db2.gz LMYRFALJJDTPPD-UHFFFAOYSA-N 0 2 445.435 3.848 1 0 IHAFLN C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccc5)CC4)cc3n21 ZINC000027524399 563043109 /nfs/dbraw/zinc/04/31/09/563043109.db2.gz PHZYBBALVYJRIB-CYBMUJFWSA-N 0 2 425.485 3.790 1 0 IHAFLN C[C@@H]1C[N@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)[O-] ZINC000028821512 563065296 /nfs/dbraw/zinc/06/52/96/563065296.db2.gz MNFOTYUAQGGSMJ-LSDHHAIUSA-N 0 2 434.895 3.678 1 0 IHAFLN C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)[O-] ZINC000028821512 563065297 /nfs/dbraw/zinc/06/52/97/563065297.db2.gz MNFOTYUAQGGSMJ-LSDHHAIUSA-N 0 2 434.895 3.678 1 0 IHAFLN Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O ZINC000040379524 563099497 /nfs/dbraw/zinc/09/94/97/563099497.db2.gz HTTCDYOZEPJSFW-UHFFFAOYSA-N 0 2 430.508 3.988 1 0 IHAFLN CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1 ZINC000071296694 563161827 /nfs/dbraw/zinc/16/18/27/563161827.db2.gz GAZUMBXPTNFZDE-UHFFFAOYSA-N 0 2 443.485 3.652 1 0 IHAFLN COc1cc2c(cc1OC[C@@H](O)CO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952688 563069813 /nfs/dbraw/zinc/06/98/13/563069813.db2.gz PRDQUWAZRMHOPI-FQEVSTJZSA-N 0 2 444.487 3.761 1 0 IHAFLN COc1cc2c(cc1OC[C@@H](O)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952688 563069815 /nfs/dbraw/zinc/06/98/15/563069815.db2.gz PRDQUWAZRMHOPI-FQEVSTJZSA-N 0 2 444.487 3.761 1 0 IHAFLN COc1cc2c(cc1OC(CO)CO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028952681 563069820 /nfs/dbraw/zinc/06/98/20/563069820.db2.gz YPVUJZZWOGFNPI-UHFFFAOYSA-N 0 2 444.487 3.761 1 0 IHAFLN COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028952681 563069822 /nfs/dbraw/zinc/06/98/22/563069822.db2.gz YPVUJZZWOGFNPI-UHFFFAOYSA-N 0 2 444.487 3.761 1 0 IHAFLN Cc1oc(-c2ccccc2)nc1CC(=O)N(C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029545308 563081668 /nfs/dbraw/zinc/08/16/68/563081668.db2.gz CTMRDDSJASQOHX-IBGZPJMESA-N 0 2 435.505 3.750 1 0 IHAFLN COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O ZINC000026653665 563034711 /nfs/dbraw/zinc/03/47/11/563034711.db2.gz VZSMOFOYMTXSOR-JWQCQUIFSA-N 0 2 448.427 3.753 1 0 IHAFLN COc1ccc(C(=O)Nc2nc(-c3cccnc3Oc3cc(OC)cc(OC)c3)n[nH]2)cc1 ZINC000028529986 563057470 /nfs/dbraw/zinc/05/74/70/563057470.db2.gz UMMIECXHXYGFHE-UHFFFAOYSA-N 0 2 447.451 3.937 1 0 IHAFLN Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 ZINC000028643787 563060649 /nfs/dbraw/zinc/06/06/49/563060649.db2.gz XPAKBFNFPLHXTD-UHFFFAOYSA-N 0 2 431.414 3.582 1 0 IHAFLN COc1ccc(OC)c(Nc2nc3ncccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000034891447 563088460 /nfs/dbraw/zinc/08/84/60/563088460.db2.gz ITRHLKLNBDQTNL-UHFFFAOYSA-N 0 2 437.481 3.586 1 0 IHAFLN NC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1 ZINC000040874065 563109279 /nfs/dbraw/zinc/10/92/79/563109279.db2.gz XMLMYYOGDSMUCF-UHFFFAOYSA-N 0 2 432.311 3.855 1 0 IHAFLN NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-n4ccnc4)c3)n2)c1 ZINC000013474067 562988669 /nfs/dbraw/zinc/98/86/69/562988669.db2.gz KUPOJJBTUCGDJK-UHFFFAOYSA-N 0 2 431.408 3.540 1 0 IHAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(Cc1cccc(Br)c1)C(=O)[O-] ZINC000013807365 563008617 /nfs/dbraw/zinc/00/86/17/563008617.db2.gz WJETXDWIILBXCI-OXJNMPFZSA-N 0 2 449.349 3.637 1 0 IHAFLN C[C@H]1CCc2c(N3CCC(OC(=O)C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c32 ZINC000028468772 563055324 /nfs/dbraw/zinc/05/53/24/563055324.db2.gz LCIPCDFXTLRRKZ-ZDUSSCGKSA-N 0 2 444.503 3.904 1 0 IHAFLN Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1 ZINC000038450405 563097799 /nfs/dbraw/zinc/09/77/99/563097799.db2.gz HQXKNHQWCAXRDN-UHFFFAOYSA-N 0 2 433.439 3.765 1 0 IHAFLN O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000064526759 563154440 /nfs/dbraw/zinc/15/44/40/563154440.db2.gz UFOBKWXDTLFVDC-UHFFFAOYSA-N 0 2 443.488 3.577 1 0 IHAFLN COc1nc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c21 ZINC000066156534 563159590 /nfs/dbraw/zinc/15/95/90/563159590.db2.gz NLZGYEQSWILECH-QGZVFWFLSA-N 0 2 448.878 3.676 1 0 IHAFLN COC(=O)c1sc(=NC(=O)OCc2ccccc2)[nH]c1CCNC(=O)OC(C)(C)C ZINC000095599036 563192315 /nfs/dbraw/zinc/19/23/15/563192315.db2.gz MMQIETAQXDHXPN-UHFFFAOYSA-N 0 2 435.502 3.746 3 0 IHAFLN O=C([O-])CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1cc[nH+]c1 ZINC000013730378 563001719 /nfs/dbraw/zinc/00/17/19/563001719.db2.gz NTOVDNVGWCTIPQ-MRXNPFEDSA-N 0 2 427.954 3.556 1 0 IHAFLN CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1 ZINC000027315680 563041437 /nfs/dbraw/zinc/04/14/37/563041437.db2.gz MJIJCXZORNHSKX-HXUWFJFHSA-N 0 2 434.521 3.553 1 0 IHAFLN Cc1oc(-c2ccccc2)nc1CC(=O)N(C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029545311 563081636 /nfs/dbraw/zinc/08/16/36/563081636.db2.gz CTMRDDSJASQOHX-LJQANCHMSA-N 0 2 435.505 3.750 1 0 IHAFLN CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21 ZINC000066101104 563158284 /nfs/dbraw/zinc/15/82/84/563158284.db2.gz WHXJTXTXLGGELV-AWEZNQCLSA-N 0 2 448.878 3.820 1 0 IHAFLN COc1nc2c(cc1Nc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C ZINC000066102632 563158586 /nfs/dbraw/zinc/15/85/86/563158586.db2.gz GCFRTWRYPTZNKK-MRXNPFEDSA-N 0 2 449.866 3.829 1 0 IHAFLN CC(C)=CCc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc2c1O[C@@H](C(C)(C)O)[C@H]2O ZINC000013379151 291365276 /nfs/dbraw/zinc/36/52/76/291365276.db2.gz JYVMICVJPDSGOZ-LADGPHEKSA-N 0 2 438.476 3.945 1 0 biogenic,in-vitro IHAFLN CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@@H](C(C)(C)O)[C@H]2O ZINC000013379151 291365277 /nfs/dbraw/zinc/36/52/77/291365277.db2.gz JYVMICVJPDSGOZ-LADGPHEKSA-N 0 2 438.476 3.945 1 0 biogenic,in-vitro IHAFLN COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1C[C@@H]1SC(=O)NC1=O ZINC000027629455 563044747 /nfs/dbraw/zinc/04/47/47/563044747.db2.gz HFTLJJGLBXMZDO-INIZCTEOSA-N 0 2 438.427 3.538 1 0 IHAFLN CC(C)CCn1c2ccc(C(=O)[O-])cc2[nH+]c1Cn1c2ccccc2c(=O)n(C2CC2)c1=O ZINC000028824464 563066065 /nfs/dbraw/zinc/06/60/65/563066065.db2.gz WNPRUBLPBDWDLA-UHFFFAOYSA-N 0 2 446.507 3.640 1 0 IHAFLN C[C@]([NH3+])(CO[P@@](=O)([O-])O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000038254261 563097256 /nfs/dbraw/zinc/09/72/56/563097256.db2.gz BPFTXGAARBAJDP-QFIPXVFZSA-N 0 2 442.408 3.911 1 0 IHAFLN C[C@]([NH3+])(CO[P@](=O)([O-])O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 ZINC000038254261 563097258 /nfs/dbraw/zinc/09/72/58/563097258.db2.gz BPFTXGAARBAJDP-QFIPXVFZSA-N 0 2 442.408 3.911 1 0 IHAFLN CC(=O)Nc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1 ZINC000045338261 563131682 /nfs/dbraw/zinc/13/16/82/563131682.db2.gz CROBYKNRASMUMQ-UHFFFAOYSA-N 0 2 431.423 3.908 1 0 IHAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(Cc1cccc(Br)c1)C(=O)[O-] ZINC000013807369 563008600 /nfs/dbraw/zinc/00/86/00/563008600.db2.gz WJETXDWIILBXCI-OXQOHEQNSA-N 0 2 449.349 3.637 1 0 IHAFLN COc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 ZINC000028819218 563065095 /nfs/dbraw/zinc/06/50/95/563065095.db2.gz YHIJSJMQZRXQND-UHFFFAOYSA-N 0 2 441.434 3.622 1 0 IHAFLN COc1cc(N2CCC(O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(O)c-2n1 ZINC000095554910 563181252 /nfs/dbraw/zinc/18/12/52/563181252.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N 0 2 437.544 3.570 1 0 IHAFLN