smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1coc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)n1 ZINC000095581171 563187558 /nfs/dbraw/zinc/18/75/58/563187558.db2.gz SRNSRIXUKHOOKB-UHFFFAOYSA-N 0 2 438.490 4.571 1 30 IJEFLN C=C(C)[C@@H]1Cc2c(oc3cc(O)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373268 562985736 /nfs/dbraw/zinc/98/57/36/562985736.db2.gz UIBUSXFOXNXBAR-ZDUSSCGKSA-N 0 2 434.444 4.682 1 30 IJEFLN C=C(C)[C@@H]1Cc2c(O)c3c(=O)cc(O)cc-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373268 562985737 /nfs/dbraw/zinc/98/57/37/562985737.db2.gz UIBUSXFOXNXBAR-ZDUSSCGKSA-N 0 2 434.444 4.682 1 30 IJEFLN Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)[O-])c1 ZINC000028351592 563053201 /nfs/dbraw/zinc/05/32/01/563053201.db2.gz QFDVATDDSQALHP-SANMLTNESA-N 0 2 448.482 4.835 1 30 IJEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(C(=O)C=Cc3ccc(F)cc3)cc2)cc1 ZINC000028712218 563062859 /nfs/dbraw/zinc/06/28/59/563062859.db2.gz PPVVWQOLUFYRCA-GIDUJCDVSA-N 0 2 438.480 4.745 1 30 IJEFLN O=C1c2nc(-c3ccccc3)[nH]c2C(=O)C(Cl)=C1Nc1ccc(OC(F)(F)F)cc1 ZINC000029048892 563072822 /nfs/dbraw/zinc/07/28/22/563072822.db2.gz DUHRATUUGLQXAF-UHFFFAOYSA-N 0 2 433.773 4.917 1 30 IJEFLN O=C1c2nc(-c3ccccc3)[nH]c2C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=C1Cl ZINC000029048892 563072824 /nfs/dbraw/zinc/07/28/24/563072824.db2.gz DUHRATUUGLQXAF-UHFFFAOYSA-N 0 2 433.773 4.917 1 30 IJEFLN COc1ccc(-c2c(C#N)c3nc(O)c4c(-c5ccccc5)csc4n3c(=N)c2C#N)cc1 ZINC000084619330 563174638 /nfs/dbraw/zinc/17/46/38/563174638.db2.gz JSVNKNDBOWOZNV-UHFFFAOYSA-N 0 2 449.495 4.820 1 30 IJEFLN CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029546259 563081738 /nfs/dbraw/zinc/08/17/38/563081738.db2.gz NIFBZPVNWAVFFO-HKSLHJNNSA-N 0 2 449.532 4.527 1 30 IJEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2cccc(F)c2)cc1 ZINC000073223617 563170909 /nfs/dbraw/zinc/17/09/09/563170909.db2.gz NLKWFVHGMYXEKR-SDNWHVSQSA-N 0 2 438.480 4.745 1 30 IJEFLN COc1ccc(C[C@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2cc[nH+]c2)cc1 ZINC000011687335 562979038 /nfs/dbraw/zinc/97/90/38/562979038.db2.gz OYELBKDRZUAMQY-GLOZLRHISA-N 0 2 427.545 4.883 1 30 IJEFLN O=C(C=Cc1cccc(OCc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O ZINC000013761566 563005267 /nfs/dbraw/zinc/00/52/67/563005267.db2.gz JHGLTDMWVRBYTB-XYOKQWHBSA-N 0 2 449.470 4.596 1 30 IJEFLN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(Cl)c1Cl ZINC000040919062 563112042 /nfs/dbraw/zinc/11/20/42/563112042.db2.gz BHUATUDNWJUAIJ-UHFFFAOYSA-N 0 2 439.251 4.774 1 30 IJEFLN Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(=O)[O-])c1 ZINC000028351601 563053235 /nfs/dbraw/zinc/05/32/35/563053235.db2.gz QFDVATDDSQALHP-AREMUKBSSA-N 0 2 448.482 4.835 1 30 IJEFLN CCCCCCCCCCCc1ccc(/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000043279035 563119856 /nfs/dbraw/zinc/11/98/56/563119856.db2.gz LXRJUHSUURJOME-FYBNUODKSA-N 0 2 427.522 4.571 1 30 IJEFLN CCCCCCCCCCCc1ccc(/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000043279035 563119857 /nfs/dbraw/zinc/11/98/57/563119857.db2.gz LXRJUHSUURJOME-FYBNUODKSA-N 0 2 427.522 4.571 1 30 IJEFLN CCCCCCCCS(=O)(=O)Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12 ZINC000084731063 563178539 /nfs/dbraw/zinc/17/85/39/563178539.db2.gz YXFRXGMTQARJCO-UHFFFAOYSA-N 0 2 434.587 4.917 1 30 IJEFLN N#Cc1cc(S(=O)(=O)Nc2ccncn2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095583162 563188210 /nfs/dbraw/zinc/18/82/10/563188210.db2.gz PDOXQHHAXHDTSO-UHFFFAOYSA-N 0 2 428.473 4.608 1 30 IJEFLN CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H]([NH3+])CO[P@@](=O)([O-])O ZINC000043463124 563120550 /nfs/dbraw/zinc/12/05/50/563120550.db2.gz XTPZCOHGVAZMJB-XTXLJPNXSA-N 0 2 434.558 4.577 1 30 IJEFLN CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])O ZINC000043463124 563120552 /nfs/dbraw/zinc/12/05/52/563120552.db2.gz XTPZCOHGVAZMJB-XTXLJPNXSA-N 0 2 434.558 4.577 1 30 IJEFLN Cc1ccnc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 ZINC000095582065 563187756 /nfs/dbraw/zinc/18/77/56/563187756.db2.gz VHRJRZFNWVJDQM-UHFFFAOYSA-N 0 2 448.529 4.978 1 30 IJEFLN COc1c(O)c2c(c(C)c1C(=O)C=C(C)C)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 ZINC000001843563 562924916 /nfs/dbraw/zinc/92/49/16/562924916.db2.gz JTGLZOMMRQOKBM-UHFFFAOYSA-N 0 2 446.839 4.663 1 30 endogenous,in-man IJEFLN Cc1cc(C(=O)c2ccc(C#N)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O ZINC000029234143 563077001 /nfs/dbraw/zinc/07/70/01/563077001.db2.gz DAHVGRPZAWSZNE-UHFFFAOYSA-N 0 2 435.823 4.617 1 30 IJEFLN CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000034717648 563086975 /nfs/dbraw/zinc/08/69/75/563086975.db2.gz NDFNNAKZGHJJMW-HXUWFJFHSA-N 0 2 434.602 4.559 1 30 IJEFLN CC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1 ZINC000040409552 563101572 /nfs/dbraw/zinc/10/15/72/563101572.db2.gz GVQJYSOXRPOPBG-FNORWQNLSA-N 0 2 427.566 4.835 1 30 IJEFLN O=C([O-])CCCCO/N=C(\c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000003922266 562939252 /nfs/dbraw/zinc/93/92/52/562939252.db2.gz MVLFFWAWLSEFGL-QLZSYIJGSA-N 0 2 425.916 4.996 1 30 IJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccccn2)c1 ZINC000095581076 563187480 /nfs/dbraw/zinc/18/74/80/563187480.db2.gz CALVMYLMWGOKKE-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])CO[P@@](=O)([O-])O ZINC000043462956 563120523 /nfs/dbraw/zinc/12/05/23/563120523.db2.gz ONJBMTZEYAIDNR-HXUWFJFHSA-N 0 2 436.574 4.801 1 30 IJEFLN CCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])CO[P@](=O)([O-])O ZINC000043462956 563120524 /nfs/dbraw/zinc/12/05/24/563120524.db2.gz ONJBMTZEYAIDNR-HXUWFJFHSA-N 0 2 436.574 4.801 1 30 IJEFLN Cc1ncccc1Oc1ncc(C#N)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053295443 563141834 /nfs/dbraw/zinc/14/18/34/563141834.db2.gz LJXSBDUQEOKBGQ-UHFFFAOYSA-N 0 2 435.292 4.557 1 30 IJEFLN O=C([O-])CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000011687336 562979071 /nfs/dbraw/zinc/97/90/71/562979071.db2.gz MVLFFWAWLSEFGL-OETJPTMFSA-N 0 2 425.916 4.996 1 30 IJEFLN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3)oc1-2 ZINC000013860544 563012580 /nfs/dbraw/zinc/01/25/80/563012580.db2.gz XCKYBRFHABGHMT-UHFFFAOYSA-N 0 2 438.476 4.960 1 30 IJEFLN N#Cc1c(=O)[nH]c(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1cccnc1 ZINC000045298450 563128847 /nfs/dbraw/zinc/12/88/47/563128847.db2.gz UIOKAVLYCUDPMB-UHFFFAOYSA-N 0 2 433.423 4.867 1 30 IJEFLN C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1OC ZINC000014780956 291386607 /nfs/dbraw/zinc/38/66/07/291386607.db2.gz MGGKKQSMNYJQEX-OAQYLSRUSA-N 0 2 436.504 4.868 1 30 biogenic,in-vitro IJEFLN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C(=O)c2ccc(O)cc2O)c1O ZINC000014711591 563014796 /nfs/dbraw/zinc/01/47/96/563014796.db2.gz NYHVTLRKAYFBIT-OAHLLOKOSA-N 0 2 440.492 4.674 1 30 IJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccccc2)nc1 ZINC000095584714 563188618 /nfs/dbraw/zinc/18/86/18/563188618.db2.gz ABUBIEKXONXCII-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000003952651 562939861 /nfs/dbraw/zinc/93/98/61/562939861.db2.gz HJGKFMWWLXXTPM-MOSHPQCFSA-N 0 2 448.346 4.914 1 30 IJEFLN O=C([O-])CCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000013738908 563002859 /nfs/dbraw/zinc/00/28/59/563002859.db2.gz MVLFFWAWLSEFGL-IHNLPELVSA-N 0 2 425.916 4.996 1 30 IJEFLN CO/N=C(\CCc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029546256 563081732 /nfs/dbraw/zinc/08/17/32/563081732.db2.gz NIFBZPVNWAVFFO-FCIOZCPLSA-N 0 2 449.532 4.527 1 30 IJEFLN C=CC(C)(C)c1c2oc(-c3cc(O)c4c(c3)C=CC(C)(C)O4)c(O)c(O)c-2c(O)cc1=O ZINC000013380010 291386978 /nfs/dbraw/zinc/38/69/78/291386978.db2.gz PSJXCDCTKCAYCB-UHFFFAOYSA-N 0 2 436.460 4.930 1 30 biogenic,in-vitro IJEFLN N#Cc1cc(S(=O)(=O)Nc2ncsn2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095581313 563187591 /nfs/dbraw/zinc/18/75/91/563187591.db2.gz TZZBWJOOWKKURR-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=Cc2ccc(F)cc2)cc1 ZINC000073240095 563171253 /nfs/dbraw/zinc/17/12/53/563171253.db2.gz XPVOUFJIWANKAJ-XNTDXEJSSA-N 0 2 438.480 4.745 1 30 IJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095581257 563187572 /nfs/dbraw/zinc/18/75/72/563187572.db2.gz GAQJVIHLUNHSPM-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095582841 563188047 /nfs/dbraw/zinc/18/80/47/563188047.db2.gz HIDKGXSQOGOMOA-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(OC)c2c1occ(-c1ccc(O)cc1)c2=O ZINC000014780970 291386603 /nfs/dbraw/zinc/38/66/03/291386603.db2.gz DNAYEEIMWQDAPB-NRFANRHFSA-N 0 2 436.504 4.868 1 30 biogenic,in-vitro IJEFLN CCCCCCCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000034717649 563086983 /nfs/dbraw/zinc/08/69/83/563086983.db2.gz NDFNNAKZGHJJMW-FQEVSTJZSA-N 0 2 434.602 4.559 1 30 IJEFLN Cc1ccc(C=CC(=O)c2ccccc2NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000073224879 563171051 /nfs/dbraw/zinc/17/10/51/563171051.db2.gz LDWVEKRSLDSEHD-DTQAZKPQSA-N 0 2 434.517 4.914 1 30 IJEFLN COc1ccc(C[C@@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2cc[nH+]c2)cc1 ZINC000003922270 562939265 /nfs/dbraw/zinc/93/92/65/562939265.db2.gz OYELBKDRZUAMQY-PEGRNHCYSA-N 0 2 427.545 4.883 1 30 IJEFLN Cc1cccnc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 ZINC000095581387 563187584 /nfs/dbraw/zinc/18/75/84/563187584.db2.gz OJJRRRDMJLVNIU-UHFFFAOYSA-N 0 2 448.529 4.978 1 30 IJEFLN C=C(C)[C@H]1Cc2c(O)c3c(=O)cc4c(c-3oc2-c2c(O)cc(O)c(O)c21)C=CC(C)(C)O4 ZINC000013373147 291386612 /nfs/dbraw/zinc/38/66/12/291386612.db2.gz ZIYAGIMFLYOZDS-GFCCVEGCSA-N 0 2 434.444 4.682 1 30 endogenous,in-man IJEFLN CCCCCCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000038155353 563096746 /nfs/dbraw/zinc/09/67/46/563096746.db2.gz LEXPXIZYFRSZSD-HXUWFJFHSA-N 0 2 428.510 4.525 1 30 IJEFLN CCCCCCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000038155353 563096747 /nfs/dbraw/zinc/09/67/47/563096747.db2.gz LEXPXIZYFRSZSD-HXUWFJFHSA-N 0 2 428.510 4.525 1 30 IJEFLN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 ZINC000066078206 563157786 /nfs/dbraw/zinc/15/77/86/563157786.db2.gz ILZODEOZEIRDNY-UHFFFAOYSA-N 0 2 438.619 4.981 1 30 IJEFLN Cc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 ZINC000095584904 563188724 /nfs/dbraw/zinc/18/87/24/563188724.db2.gz QCSHEAVOKYIGDL-UHFFFAOYSA-N 0 2 448.529 4.978 1 30 IJEFLN O=C(C=Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O ZINC000003949303 562939780 /nfs/dbraw/zinc/93/97/80/562939780.db2.gz RQGVZKQWFKFPHB-NTUHNPAUSA-N 0 2 449.470 4.596 1 30 IJEFLN N#Cc1c(=N)n2c3scc(-c4ccccc4)c3c(O)nc2c(C#N)c1-c1cccs1 ZINC000084619332 563174624 /nfs/dbraw/zinc/17/46/24/563174624.db2.gz FBMWPCDUINUDAF-UHFFFAOYSA-N 0 2 425.498 4.873 1 30 IJEFLN N#Cc1cc(Oc2ccccc2-c2ccccc2)ccc1S(=O)(=O)Nc1ncns1 ZINC000095582372 563187857 /nfs/dbraw/zinc/18/78/57/563187857.db2.gz OIRDKGSIGYBVHL-UHFFFAOYSA-N 0 2 434.502 4.670 1 30 IJEFLN C=C(C)[C@H]1Cc2c(oc3cc(OC)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373267 574413181 /nfs/dbraw/zinc/41/31/81/574413181.db2.gz CNWSDOLXOOXOCZ-CQSZACIVSA-N 0 2 448.471 4.985 1 30 endogenous,in-man IJEFLN C=C(C)[C@H]1Cc2c(O)c3c(=O)cc(OC)cc-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373267 574413182 /nfs/dbraw/zinc/41/31/82/574413182.db2.gz CNWSDOLXOOXOCZ-CQSZACIVSA-N 0 2 448.471 4.985 1 30 endogenous,in-man IJEFLN C=C(C)[C@@H]1Cc2c(oc3cc(OC)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373266 574413209 /nfs/dbraw/zinc/41/32/09/574413209.db2.gz CNWSDOLXOOXOCZ-AWEZNQCLSA-N 0 2 448.471 4.985 1 30 endogenous,in-man IJEFLN C=C(C)[C@@H]1Cc2c(O)c3c(=O)cc(OC)cc-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373266 574413210 /nfs/dbraw/zinc/41/32/10/574413210.db2.gz CNWSDOLXOOXOCZ-AWEZNQCLSA-N 0 2 448.471 4.985 1 30 endogenous,in-man IJEFLN C=C(C)c1oc2cc3oc(=O)c(-c4ccc(OC)c(OC)c4)c(O)c3c(OC)c2c1OC ZINC000014766513 291386614 /nfs/dbraw/zinc/38/66/14/291386614.db2.gz LREPZESSDJCNNE-UHFFFAOYSA-N 0 2 438.432 4.979 1 30 biogenic,in-vitro IJEFLN Cc1cncnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 ZINC000095581006 563187467 /nfs/dbraw/zinc/18/74/67/563187467.db2.gz DRAOWYUBHIBVCX-UHFFFAOYSA-N 0 2 442.500 4.917 1 30 IJEFLN O=C([O-])CCCCO/N=C(/c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000004624420 562943420 /nfs/dbraw/zinc/94/34/20/562943420.db2.gz MVLFFWAWLSEFGL-QGPJFTJVSA-N 0 2 425.916 4.996 1 30 IJEFLN C=C(C)[C@H]1Cc2c(oc3cc(O)cc(O)c3c2=O)-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373269 562985743 /nfs/dbraw/zinc/98/57/43/562985743.db2.gz UIBUSXFOXNXBAR-CYBMUJFWSA-N 0 2 434.444 4.682 1 30 IJEFLN C=C(C)[C@H]1Cc2c(O)c3c(=O)cc(O)cc-3oc2-c2c(O)c3c(c(O)c21)OC(C)(C)C=C3 ZINC000013373269 562985745 /nfs/dbraw/zinc/98/57/45/562985745.db2.gz UIBUSXFOXNXBAR-CYBMUJFWSA-N 0 2 434.444 4.682 1 30 IJEFLN CN(C)c1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1 ZINC000045506314 563134934 /nfs/dbraw/zinc/13/49/34/563134934.db2.gz VBQIGZXKOUQUAG-KAVGSWPWSA-N 0 2 430.504 4.544 1 30 IJEFLN C=C[C@H](c1ccc(O)c(OC)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccccc3)oc1-2 ZINC000049116542 563138858 /nfs/dbraw/zinc/13/88/58/563138858.db2.gz JRFVOMWWESIGRR-OAHLLOKOSA-N 0 2 432.428 4.609 1 30 IJEFLN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C(=O)c2ccc(O)cc2O)c1O ZINC000014711594 563014815 /nfs/dbraw/zinc/01/48/15/563014815.db2.gz NYHVTLRKAYFBIT-HNNXBMFYSA-N 0 2 440.492 4.674 1 30 IJEFLN Cc1cn(Cc2ccccn2)c2c1cccc2C=CC(=O)NS(=O)(=O)c1cccs1 ZINC000045244933 563126312 /nfs/dbraw/zinc/12/63/12/563126312.db2.gz CJMCOJNSXYHQCJ-ZHACJKMWSA-N 0 2 437.546 4.813 1 30 IJEFLN Cc1cn(Cc2cccnc2)c2c1cccc2C=CC(=O)NS(=O)(=O)c1cccs1 ZINC000045245836 563126665 /nfs/dbraw/zinc/12/66/65/563126665.db2.gz NBWOOBPDGYJIHO-MDZDMXLPSA-N 0 2 437.546 4.813 1 30 IJEFLN CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccc[n+]1[O-] ZINC000096176463 563196241 /nfs/dbraw/zinc/19/62/41/563196241.db2.gz MISGVPYITHFBLI-FQEVSTJZSA-N 0 2 434.517 4.564 1 30 IJEFLN CC1=NN(c2ccc(Br)cc2C)C(=O)C1C=Nc1cccc2nsnc21 ZINC000015961226 563020492 /nfs/dbraw/zinc/02/04/92/563020492.db2.gz QTTLPAZWBPVUPY-AWQFTUOYSA-N 0 2 428.315 4.713 1 30 IJEFLN