smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000408883640 556877438 /nfs/dbraw/zinc/87/74/38/556877438.db2.gz QOKCOHHFJGYVSI-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4)cc3)c2)c1 ZINC000106159291 557333293 /nfs/dbraw/zinc/33/32/93/557333293.db2.gz SBPOAVUYJHTWSB-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccc(N(C)C)cc3)ccc2C)cc1 ZINC000224100946 557560903 /nfs/dbraw/zinc/56/09/03/557560903.db2.gz VYJGVVGVYCAURR-UHFFFAOYSA-N -1 1 437.565 4.100 40 10 IICBMM Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)NC2=S)c1 ZINC000408960795 556899533 /nfs/dbraw/zinc/89/95/33/556899533.db2.gz OCGSPUPHPWOXPV-XDHOZWIPSA-N -1 1 446.484 4.093 40 10 IICBMM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)o1 ZINC000409246400 557027962 /nfs/dbraw/zinc/02/79/62/557027962.db2.gz HUQHTWHCXIAYHY-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM O=C(COc1ccccc1C=C1SC(=S)[N-]C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000106884408 557162377 /nfs/dbraw/zinc/16/23/77/557162377.db2.gz HEHWTDAVOFCQIL-VIZOYTHASA-N -1 1 439.345 4.500 40 10 IICBMM O=C([O-])Cn1cc(C=C2C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000015013568 556484454 /nfs/dbraw/zinc/48/44/54/556484454.db2.gz GEJFKTJVNCKWAT-ZROIWOOFSA-N -1 1 439.880 4.051 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000408883605 556877488 /nfs/dbraw/zinc/87/74/88/556877488.db2.gz VAQOPWKUAJLQSN-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCc2cccc3ccccc32)C(=O)N1 ZINC000409058712 556935934 /nfs/dbraw/zinc/93/59/34/556935934.db2.gz SPNNHAYGYIJUBU-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCc2cccc3ccccc32)C(=O)N1 ZINC000409058712 556935937 /nfs/dbraw/zinc/93/59/37/556935937.db2.gz SPNNHAYGYIJUBU-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(C)c3)c2=O)c(C)c1 ZINC000408529290 555723012 /nfs/dbraw/zinc/72/30/12/555723012.db2.gz HJXFNUDPVYRMOA-QNGOZBTKSA-N -1 1 440.569 4.052 40 10 IICBMM O=C([O-])C(=Cc1ccc(N2CCOCC2)cc1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408634959 556011908 /nfs/dbraw/zinc/01/19/08/556011908.db2.gz VUOFOXAPGXHZRV-QGOAFFKASA-N -1 1 442.928 4.180 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000408875929 556876577 /nfs/dbraw/zinc/87/65/77/556876577.db2.gz MLICKGYYELVEIJ-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3O)C2=O)cc1Cl ZINC000409049234 556932184 /nfs/dbraw/zinc/93/21/84/556932184.db2.gz VTYCELBNTYFEML-LFYBBSHMSA-N -1 1 425.655 4.327 40 10 IICBMM CN1C(=O)/C(=C/c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[N-]C1=S ZINC000409141307 556972457 /nfs/dbraw/zinc/97/24/57/556972457.db2.gz NARUHDACOSMAPM-BKUYFWCQSA-N -1 1 425.513 4.099 40 10 IICBMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000106694385 557156058 /nfs/dbraw/zinc/15/60/58/557156058.db2.gz ATDGWHUTRTYRNQ-ODLFYWEKSA-N -1 1 426.498 4.317 40 10 IICBMM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(Br)c1 ZINC000019644228 557504445 /nfs/dbraw/zinc/50/44/45/557504445.db2.gz PUVQWXNYELPHKF-UNOMPAQXSA-N -1 1 446.276 4.240 40 10 IICBMM O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223923089 557529540 /nfs/dbraw/zinc/52/95/40/557529540.db2.gz PVWHHORMNZTPIG-UHFFFAOYSA-N -1 1 449.576 4.408 40 10 IICBMM O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223923163 557529576 /nfs/dbraw/zinc/52/95/76/557529576.db2.gz XGNSXGWBUJKAGX-UHFFFAOYSA-N -1 1 435.549 4.018 40 10 IICBMM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)o2)c1 ZINC000009259595 556267751 /nfs/dbraw/zinc/26/77/51/556267751.db2.gz NITZCLZBZVGGMH-WJDWOHSUSA-N -1 1 442.855 4.093 40 10 IICBMM Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c1 ZINC000409238405 557019740 /nfs/dbraw/zinc/01/97/40/557019740.db2.gz ZMQUQUXIZAJKAN-PDGQHHTCSA-N -1 1 446.484 4.093 40 10 IICBMM CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)[N-]C1=S ZINC000059182267 557817747 /nfs/dbraw/zinc/81/77/47/557817747.db2.gz RLWUDHDDQLMOIU-MHWRWJLKSA-N -1 1 432.343 4.344 40 10 IICBMM CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(NC(C)=O)cc3cc2S(=O)(=O)[O-])cc1 ZINC000004887194 556017527 /nfs/dbraw/zinc/01/75/27/556017527.db2.gz CECGUGFIJCQUOO-WCWDXBQESA-N -1 1 442.453 4.124 40 10 IICBMM CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C([O-])=C2C(=O)NC(CO)C2=O)[C@@H]1/C=C/C=C/C[C@H](C)O ZINC000514288279 556624801 /nfs/dbraw/zinc/62/48/01/556624801.db2.gz AJDLKWSYDPWRCH-GPZHIQJDSA-N -1 1 443.584 4.208 40 10 biogenic,in-vitro IICBMM COc1ccc(N2CCN(c3nc(C)c(Cc4cccc5ccccc54)c(=O)[n-]3)CC2)cc1 ZINC000016776782 556640433 /nfs/dbraw/zinc/64/04/33/556640433.db2.gz VLNNKCZYHTXJRI-UHFFFAOYSA-N -1 1 440.547 4.158 40 10 IICBMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)c2)c1 ZINC000018150657 556684931 /nfs/dbraw/zinc/68/49/31/556684931.db2.gz GQKFGSVHVUGZIS-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM O=C([O-])C1=Cc2ccccc2C(=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O ZINC000104123508 557320682 /nfs/dbraw/zinc/32/06/82/557320682.db2.gz ROLANBQXOIOZEH-IZHYLOQSSA-N -1 1 449.448 4.250 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2C)cc1 ZINC000224089942 557559315 /nfs/dbraw/zinc/55/93/15/557559315.db2.gz NYYDUVISSMXWLQ-UHFFFAOYSA-N -1 1 437.565 4.100 40 10 IICBMM CCN(CC)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000224204603 557575016 /nfs/dbraw/zinc/57/50/16/557575016.db2.gz PADSBYGUVCMHRI-UHFFFAOYSA-N -1 1 437.565 4.264 40 10 IICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Br ZINC000107828463 569260686 /nfs/dbraw/zinc/26/06/86/569260686.db2.gz FRBDGVCBGCHWIM-AQTBWJFISA-N -1 1 436.309 4.318 40 10 IICBMM O=C([O-])c1ccc(COc2ccc(Cl)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000034705777 555506879 /nfs/dbraw/zinc/50/68/79/555506879.db2.gz ITUXTAMVKZXNDD-MOSHPQCFSA-N -1 1 448.862 4.079 40 10 IICBMM Cc1[nH]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000408526499 555715754 /nfs/dbraw/zinc/71/57/54/555715754.db2.gz CGAGHLUYGFPFQY-ZROIWOOFSA-N -1 1 431.246 4.090 40 10 IICBMM O=C([O-])C1=c2ccccc2=CC(=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O ZINC000004972352 556024780 /nfs/dbraw/zinc/02/47/80/556024780.db2.gz LLOHGIZSOJHHLC-OCOZRVBESA-N -1 1 449.448 4.250 40 10 IICBMM O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000408723665 556151000 /nfs/dbraw/zinc/15/10/00/556151000.db2.gz ZIDOLAGLXVRUNJ-LFYBBSHMSA-N -1 1 427.696 4.184 40 10 IICBMM Cc1ccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2Cl)cc1 ZINC000408914604 556889828 /nfs/dbraw/zinc/88/98/28/556889828.db2.gz RDLAQFJDTYSHJC-VGOFMYFVSA-N -1 1 435.332 4.137 40 10 IICBMM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)NC2=S)cc1 ZINC000408962526 556901504 /nfs/dbraw/zinc/90/15/04/556901504.db2.gz YWSVJUVTVCGRAP-XDHOZWIPSA-N -1 1 446.484 4.093 40 10 IICBMM COc1ccccc1OCCCn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000033457718 557808562 /nfs/dbraw/zinc/80/85/62/557808562.db2.gz DTRXEALINUQOAW-JXAWBTAJSA-N -1 1 449.532 4.216 40 10 IICBMM O=C([O-])c1cccc(COc2ccc(Cl)cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000033745109 569259695 /nfs/dbraw/zinc/25/96/95/569259695.db2.gz QVZIDRFUQOGJRD-MOSHPQCFSA-N -1 1 448.862 4.079 40 10 IICBMM O=C([O-])c1cccc(COc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)cc2Cl)c1 ZINC000033784655 569259943 /nfs/dbraw/zinc/25/99/43/569259943.db2.gz NIEWVFAMYKEYQE-UNOMPAQXSA-N -1 1 448.862 4.079 40 10 IICBMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000107746530 569260509 /nfs/dbraw/zinc/26/05/09/569260509.db2.gz RAMPQFKLJARWMP-HMAPJEAMSA-N -1 1 438.443 4.059 40 10 IICBMM CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[N-]C1=S ZINC000409143929 556975678 /nfs/dbraw/zinc/97/56/78/556975678.db2.gz WXZDQQFKLPUULS-DHDCSXOGSA-N -1 1 444.343 4.253 40 10 IICBMM O=C1C(Cl)=CC([N+](=O)[O-])=CC1=NN=c1cc(S(=O)(=O)[O-])c2cccc3[nH][nH]nc1-c32 ZINC000104054888 557319468 /nfs/dbraw/zinc/31/94/68/557319468.db2.gz DCOVSEQSTYJJGF-HNENSFHCSA-N -1 1 448.804 4.040 40 10 IICBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(N(C)C)cc2)C(=O)[O-])n1 ZINC000408631197 556002709 /nfs/dbraw/zinc/00/27/09/556002709.db2.gz FZAZLYMAEDXZPT-YVLHZVERSA-N -1 1 430.917 4.418 40 10 IICBMM O=C1[N-]C(=O)/C(=C\c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)C(=O)N1 ZINC000408810871 556862493 /nfs/dbraw/zinc/86/24/93/556862493.db2.gz KOFOJGMYKCOXFM-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM O=C1[N-]C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)C(=O)N1 ZINC000408810871 556862498 /nfs/dbraw/zinc/86/24/98/556862498.db2.gz KOFOJGMYKCOXFM-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM Cc1ccc2ccccc2c1COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000408871319 556875050 /nfs/dbraw/zinc/87/50/50/556875050.db2.gz ZDMAGCJMFWLUQN-UHFFFAOYSA-N -1 1 436.920 4.295 40 10 IICBMM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Cl)cc(Cl)c2O)C1=O ZINC000409041644 556929487 /nfs/dbraw/zinc/92/94/87/556929487.db2.gz KIBNEZJALRSDRE-IZZDOVSWSA-N -1 1 425.655 4.327 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1 ZINC000409045741 556930517 /nfs/dbraw/zinc/93/05/17/556930517.db2.gz HKLUKFLEFXGGKT-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000409391999 557096469 /nfs/dbraw/zinc/09/64/69/557096469.db2.gz MPIOVSKJDBGJPM-DHZHZOJOSA-N -1 1 439.718 4.009 40 10 IICBMM CN(C)c1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000224096712 557560287 /nfs/dbraw/zinc/56/02/87/557560287.db2.gz KCRWHSFRAMVXOS-UHFFFAOYSA-N -1 1 443.956 4.137 40 10 IICBMM Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000013675400 556553890 /nfs/dbraw/zinc/55/38/90/556553890.db2.gz ZOHJIHSTNFRZEW-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM Cc1ccc2ccccc2c1COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000408885217 556877928 /nfs/dbraw/zinc/87/79/28/556877928.db2.gz YJUPFBVKESIKPZ-UHFFFAOYSA-N -1 1 436.920 4.295 40 10 IICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(I)c1 ZINC000409001468 556914580 /nfs/dbraw/zinc/91/45/80/556914580.db2.gz WCHUJQCQDFYXDS-AUWJEWJLSA-N -1 1 440.331 4.188 40 10 IICBMM CCCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)C(=O)N(c2ccccc2)C1=S ZINC000409017421 556919435 /nfs/dbraw/zinc/91/94/35/556919435.db2.gz ZPZJYHOXRJWDGH-RVDMUPIBSA-N -1 1 445.338 4.108 40 10 IICBMM O=C(NN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)SC1=S)c1cccs1 ZINC000409350860 557078517 /nfs/dbraw/zinc/07/85/17/557078517.db2.gz YXBABFCFFSFJKZ-WDZFZDKYSA-N -1 1 431.347 4.307 40 10 IICBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000015056000 557457646 /nfs/dbraw/zinc/45/76/46/557457646.db2.gz DNTACUVDXKKRRO-CHHVJCJISA-N -1 1 439.345 4.500 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(N4CCCC4)cc3)cc2)cc1 ZINC000013669713 556550740 /nfs/dbraw/zinc/55/07/40/556550740.db2.gz HOHACDUYPFKOOC-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1cc(Cl)ccc1Cl ZINC000408761064 556687486 /nfs/dbraw/zinc/68/74/86/556687486.db2.gz HFMMIMNYDYCQQQ-CHHVJCJISA-N -1 1 439.345 4.500 40 10 IICBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1c(C)ccc2ccccc21 ZINC000408866127 556873567 /nfs/dbraw/zinc/87/35/67/556873567.db2.gz FUVYUIDQYZBMSM-UHFFFAOYSA-N -1 1 446.528 4.040 40 10 IICBMM Cc1cccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2Cl)c1 ZINC000408913188 556889132 /nfs/dbraw/zinc/88/91/32/556889132.db2.gz TYZMIBBWLKJGSL-VGOFMYFVSA-N -1 1 435.332 4.137 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(N4CCCC4)cc3)c2)cc1 ZINC000010112178 557204489 /nfs/dbraw/zinc/20/44/89/557204489.db2.gz KIXJHMGHEXPULN-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000100191733 557246972 /nfs/dbraw/zinc/24/69/72/557246972.db2.gz OXPHCRNBOYHDLR-XSFVSMFZSA-N -1 1 446.960 4.089 40 10 IICBMM CN(C)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000224083707 557558154 /nfs/dbraw/zinc/55/81/54/557558154.db2.gz GKXOQLHUNLSHDJ-UHFFFAOYSA-N -1 1 443.956 4.137 40 10 IICBMM O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1Cl)Nc1ccc(Cl)cc1 ZINC000408533399 555746489 /nfs/dbraw/zinc/74/64/89/555746489.db2.gz YLLJQKRUNPGEMV-NVNXTCNLSA-N -1 1 439.345 4.500 40 10 IICBMM O=Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000008870221 556229674 /nfs/dbraw/zinc/22/96/74/556229674.db2.gz ZWCQUQPGKNBYNP-CHHVJCJISA-N -1 1 437.329 4.352 40 10 IICBMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)c2)cc1 ZINC000015541114 556533763 /nfs/dbraw/zinc/53/37/63/556533763.db2.gz JJFKCZRNVBJREM-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F)c1ccc(Cl)cc1 ZINC000008810094 557171671 /nfs/dbraw/zinc/17/16/71/557171671.db2.gz OAGOTEJGFOWEMK-UHFFFAOYSA-N -1 1 448.859 4.261 40 10 IICBMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)c1 ZINC000224077478 557556527 /nfs/dbraw/zinc/55/65/27/557556527.db2.gz UTWAKXRVVOUWOL-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c(C)c1 ZINC000409135618 556969176 /nfs/dbraw/zinc/96/91/76/556969176.db2.gz QNXDRJJVQLXYRM-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)cc1 ZINC000409376671 557092393 /nfs/dbraw/zinc/09/23/93/557092393.db2.gz CKRBQYPDBGKNAO-CPNJWEJPSA-N -1 1 446.484 4.039 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(CCSc2ccc(Cl)cc2)c2ccccc12 ZINC000408780559 556854465 /nfs/dbraw/zinc/85/44/65/556854465.db2.gz DQKMFBQQBCOVAN-UHFFFAOYSA-N -1 1 441.965 4.001 40 10 IICBMM CCc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1 ZINC000409369711 557089119 /nfs/dbraw/zinc/08/91/19/557089119.db2.gz FDJYQCOYMPURKP-UYRXBGFRSA-N -1 1 446.484 4.039 40 10 IICBMM Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c1C ZINC000009323236 132313677 /nfs/dbraw/zinc/31/36/77/132313677.db2.gz QNRFBPVWLXRJCH-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM Cc1cc(C(=O)NCc2ccc(N3CCCC3)cc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000013647319 556544202 /nfs/dbraw/zinc/54/42/02/556544202.db2.gz AKJKRDJGSVERCX-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM COc1cc(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)cc(OC)c1OC ZINC000103916913 557140690 /nfs/dbraw/zinc/14/06/90/557140690.db2.gz UPRQZRPEBFFRPM-UNOMPAQXSA-N -1 1 438.509 4.431 40 10 IICBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F)c1cccc(Cl)c1 ZINC000008810253 557172207 /nfs/dbraw/zinc/17/22/07/557172207.db2.gz IHQYKSYOAVCCIL-UHFFFAOYSA-N -1 1 448.859 4.261 40 10 IICBMM CN(C)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000224092608 557559844 /nfs/dbraw/zinc/55/98/44/557559844.db2.gz MWNHLXQGQATTTO-UHFFFAOYSA-N -1 1 443.956 4.137 40 10 IICBMM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Br)cc(Cl)c1O ZINC000059106222 557820289 /nfs/dbraw/zinc/82/02/89/557820289.db2.gz VBCLZQSKAYTVLA-SDQBBNPISA-N -1 1 439.624 4.454 40 10 IICBMM Cc1ccc(C(=O)Oc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000408878721 556877543 /nfs/dbraw/zinc/87/75/43/556877543.db2.gz CWUZCXRMTGMJCP-DHDCSXOGSA-N -1 1 434.336 4.466 40 10 IICBMM CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[N-]C1=S ZINC000409147515 556973404 /nfs/dbraw/zinc/97/34/04/556973404.db2.gz ZWXZWAPJULBEFT-PXNMLYILSA-N -1 1 444.343 4.253 40 10 IICBMM Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000010112164 557204412 /nfs/dbraw/zinc/20/44/12/557204412.db2.gz FBBATNQNHSKOAN-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM CCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000408527296 555717581 /nfs/dbraw/zinc/71/75/81/555717581.db2.gz ABVMQTWUJCVWNM-POHAHGRESA-N -1 1 437.178 4.489 40 10 IICBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408527643 555718188 /nfs/dbraw/zinc/71/81/88/555718188.db2.gz BCKJXYCHHVJMNI-IUXPMGMMSA-N -1 1 448.953 4.163 40 10 IICBMM COC(=O)c1c2c(sc1-n1c(C)cc(C=C3SC(=S)[N-]C3=O)c1C)CCCC2 ZINC000408775936 556847457 /nfs/dbraw/zinc/84/74/57/556847457.db2.gz XBOVQKFAJDIKRV-OQLLNIDSSA-N -1 1 432.592 4.310 40 10 IICBMM O=C(COc1cccc(C=C2SC(=S)[N-]C2=O)c1)Nc1ccc(Cl)c(Cl)c1 ZINC000106884270 557162417 /nfs/dbraw/zinc/16/24/17/557162417.db2.gz FYFCZXAFALJUBU-VIZOYTHASA-N -1 1 439.345 4.500 40 10 IICBMM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cccc2ccccc21 ZINC000019640303 557503756 /nfs/dbraw/zinc/50/37/56/557503756.db2.gz OOHXBUBNNRRTBA-HAHDFKILSA-N -1 1 444.447 4.400 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)c2)cc1 ZINC000015596501 556536733 /nfs/dbraw/zinc/53/67/33/556536733.db2.gz LTTUYNWBHRGGGY-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 ZINC000408888930 556878804 /nfs/dbraw/zinc/87/88/04/556878804.db2.gz CVTSSXCOYSACNI-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c1C ZINC000409125002 556964737 /nfs/dbraw/zinc/96/47/37/556964737.db2.gz MAFWJAUDNYSNAS-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000409330175 557064682 /nfs/dbraw/zinc/06/46/82/557064682.db2.gz JZZQLAQMOWHBAX-ZSOIEALJSA-N -1 1 437.296 4.469 40 10 IICBMM Cc1c(/C=C2\C(=O)[N-]C(=S)NC2=O)c2ccccc2n1CCOc1ccc(Cl)cc1 ZINC000000640877 557123860 /nfs/dbraw/zinc/12/38/60/557123860.db2.gz HYSBYWPEHYHZPV-UHFFFAOYSA-N -1 1 439.924 4.437 40 10 IICBMM Cc1c(/C=C2/C(=O)[N-]C(=S)NC2=O)c2ccccc2n1CCOc1ccc(Cl)cc1 ZINC000000640877 557123862 /nfs/dbraw/zinc/12/38/62/557123862.db2.gz HYSBYWPEHYHZPV-UHFFFAOYSA-N -1 1 439.924 4.437 40 10 IICBMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1CCOc1ccc(Cl)cc1 ZINC000000640877 557123864 /nfs/dbraw/zinc/12/38/64/557123864.db2.gz HYSBYWPEHYHZPV-UHFFFAOYSA-N -1 1 439.924 4.437 40 10 IICBMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1F)c1ccccc1Cl ZINC000008810412 557172505 /nfs/dbraw/zinc/17/25/05/557172505.db2.gz LDUOQRYDXJDKAK-UHFFFAOYSA-N -1 1 448.859 4.261 40 10 IICBMM O=C(NCc1ccc(N2CCCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000013669470 556550133 /nfs/dbraw/zinc/55/01/33/556550133.db2.gz FQBDLNOLFTXJGV-UHFFFAOYSA-N -1 1 435.549 4.018 40 10 IICBMM CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C([O-])=C2C(=O)NC(CO)C2=O)[C@@H]1/C=C/C=C/C[C@@H](C)O ZINC000514288281 556624727 /nfs/dbraw/zinc/62/47/27/556624727.db2.gz AJDLKWSYDPWRCH-NFLTVSCUSA-N -1 1 443.584 4.208 40 10 biogenic,in-vitro IICBMM CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)cc(I)c1[O-] ZINC000408961571 556901113 /nfs/dbraw/zinc/90/11/13/556901113.db2.gz NJQLFEHFTJMROX-ZSOIEALJSA-N -1 1 438.652 4.456 40 10 IICBMM Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c1 ZINC000409231226 557022989 /nfs/dbraw/zinc/02/29/89/557022989.db2.gz IQAQDARCFHJYQP-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM O=C(NN1C(=O)/C(=C\c2ccc([O-])c(Cl)c2)SC1=S)c1ccc(Cl)cc1 ZINC000409331707 557065586 /nfs/dbraw/zinc/06/55/86/557065586.db2.gz ONZQXVQLYFXMIV-RIYZIHGNSA-N -1 1 425.318 4.245 40 10 IICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(I)cc1 ZINC000108926058 557169651 /nfs/dbraw/zinc/16/96/51/557169651.db2.gz JTGVCUBAEAWCIK-RIYZIHGNSA-N -1 1 440.331 4.188 40 10 IICBMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000100931035 557278953 /nfs/dbraw/zinc/27/89/53/557278953.db2.gz MZNNTWODNNLXLW-CPNJWEJPSA-N -1 1 446.960 4.135 40 10 IICBMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000223940592 557531562 /nfs/dbraw/zinc/53/15/62/557531562.db2.gz JOFCVVVUXRAGGD-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM Cc1ccc(COc2cc(N(C)C)ccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000033741757 569259759 /nfs/dbraw/zinc/25/97/59/569259759.db2.gz VLHGYFWTXMIEEQ-HAHDFKILSA-N -1 1 427.504 4.101 40 10 IICBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Br)c3O)C2=O)cc1C ZINC000408844781 556868645 /nfs/dbraw/zinc/86/86/45/556868645.db2.gz FHGFJHPNCGNYTH-VGOFMYFVSA-N -1 1 449.688 4.091 40 10 IICBMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000107740787 569260513 /nfs/dbraw/zinc/26/05/13/569260513.db2.gz VJIKUFRJPUECLV-SXGWCWSVSA-N -1 1 448.953 4.163 40 10 IICBMM O=C([O-])C1=c2ccccc2=CC(=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O ZINC000104123592 557321069 /nfs/dbraw/zinc/32/10/69/557321069.db2.gz LLOHGIZSOJHHLC-IZHYLOQSSA-N -1 1 449.448 4.250 40 10 IICBMM Cc1ccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000224100413 557560917 /nfs/dbraw/zinc/56/09/17/557560917.db2.gz IVNVHQRLQXQKDS-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(Cl)c3O)C2=O)cc1C ZINC000408846578 556868968 /nfs/dbraw/zinc/86/89/68/556868968.db2.gz OFTPHSJLISOWIX-AUWJEWJLSA-N -1 1 449.688 4.091 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000408890955 556879184 /nfs/dbraw/zinc/87/91/84/556879184.db2.gz IYLFRMMIYLZCIW-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM O=C(NN1C(=O)/C(=C\c2ccc([O-])c(Cl)c2)SC1=S)C12CC3CC(CC(C3)C1)C2 ZINC000110422728 557210559 /nfs/dbraw/zinc/21/05/59/557210559.db2.gz YULVAAILGGPQRM-REZTVBANSA-N -1 1 448.997 4.494 40 10 IICBMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(Br)c(O)c2ccccc12 ZINC000008974216 569492850 /nfs/dbraw/zinc/49/28/50/569492850.db2.gz LKMVHTQXCGTFFI-UHFFFAOYSA-N -1 1 437.271 4.325 40 10 IICBMM O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000013668975 556549488 /nfs/dbraw/zinc/54/94/88/556549488.db2.gz LONSYGDOXUMICV-UHFFFAOYSA-N -1 1 449.576 4.408 40 10 IICBMM CN(C)c1ccc(CNC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000224103436 557561553 /nfs/dbraw/zinc/56/15/53/557561553.db2.gz CSCAUTSDBLHNAP-UHFFFAOYSA-N -1 1 443.956 4.137 40 10 IICBMM CCc1ccccc1N1C(=O)C(=Cc2ccc(OCC(=O)[O-])c(Cl)c2)C(=O)NC1=S ZINC000016162433 556586544 /nfs/dbraw/zinc/58/65/44/556586544.db2.gz NVDFNPRDZVKTGY-ZROIWOOFSA-N -1 1 444.896 4.037 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000409056331 556934268 /nfs/dbraw/zinc/93/42/68/556934268.db2.gz LNMOGSSEKCCEOV-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000409349153 557077225 /nfs/dbraw/zinc/07/72/25/557077225.db2.gz VDTKRPGKCUXIMF-MFOYZWKCSA-N -1 1 448.953 4.245 40 10 IICBMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000100191729 557246984 /nfs/dbraw/zinc/24/69/84/557246984.db2.gz CPBWAZMTZZLOCS-PXLXIMEGSA-N -1 1 440.569 4.052 40 10 IICBMM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1 ZINC000033332496 557807393 /nfs/dbraw/zinc/80/73/93/557807393.db2.gz IVEMSGHVLIZORC-RVDMUPIBSA-N -1 1 436.420 4.456 40 10 IICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000059462526 557821542 /nfs/dbraw/zinc/82/15/42/557821542.db2.gz WABFJNSEFIDWTL-LICLKQGHSA-N -1 1 444.490 4.010 40 10 IICBMM CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C([O-])=C2C(=O)NC(CO)C2=O)[C@H]1/C=C/C=C/C[C@H](C)O ZINC000514288280 556624796 /nfs/dbraw/zinc/62/47/96/556624796.db2.gz AJDLKWSYDPWRCH-LHXUSNRGSA-N -1 1 443.584 4.208 40 10 biogenic,in-vitro IICBMM Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)NC1=S ZINC000408959919 556900038 /nfs/dbraw/zinc/90/00/38/556900038.db2.gz ALNXTQPGQYYDJH-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(Cl)c2)C(=O)N1 ZINC000409049123 556932101 /nfs/dbraw/zinc/93/21/01/556932101.db2.gz UVSHIMWJYWAIIT-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3cccc4ccccc43)c(Cl)c2)C(=O)N1 ZINC000409049123 556932106 /nfs/dbraw/zinc/93/21/06/556932106.db2.gz UVSHIMWJYWAIIT-UHFFFAOYSA-N -1 1 441.270 4.475 40 10 IICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409339586 557067393 /nfs/dbraw/zinc/06/73/93/557067393.db2.gz WOVDZRCNMXOPOA-ODLFYWEKSA-N -1 1 442.562 4.208 40 10 IICBMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1 ZINC000102773532 557307791 /nfs/dbraw/zinc/30/77/91/557307791.db2.gz VYYKNQNHPUJGEN-ZHZULCJRSA-N -1 1 446.960 4.089 40 10 IICBMM O=C([O-])c1cc(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCCC4)C3=O)o2)ccc1Cl ZINC000033316864 557807208 /nfs/dbraw/zinc/80/72/08/557807208.db2.gz BPZYGICGBZZDQD-LFIBNONCSA-N -1 1 442.855 4.093 40 10 IICBMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2ccc(Cl)cc2)c1 ZINC000108047794 569260835 /nfs/dbraw/zinc/26/08/35/569260835.db2.gz BRVFIQSMSXBMLC-HMAPJEAMSA-N -1 1 447.922 4.446 40 10 IICBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1cccc2ccccc21 ZINC000408912811 556886623 /nfs/dbraw/zinc/88/66/23/556886623.db2.gz SDAANMNIDBANNZ-DEDYPNTBSA-N -1 1 446.528 4.074 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000409044649 556930095 /nfs/dbraw/zinc/93/00/95/556930095.db2.gz HDVRKGCAVCYBBG-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C ZINC000409343469 557070951 /nfs/dbraw/zinc/07/09/51/557070951.db2.gz GXOGIQAXCYGMCQ-YBFXNURJSA-N -1 1 442.562 4.325 40 10 IICBMM O=C(COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O)Nc1ccc(Cl)cc1 ZINC000015056162 557457512 /nfs/dbraw/zinc/45/75/12/557457512.db2.gz AAJOBICDOIQZIC-NVNXTCNLSA-N -1 1 439.345 4.500 40 10 IICBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000059182206 557817814 /nfs/dbraw/zinc/81/78/14/557817814.db2.gz BEJLZDUGQDHOQU-OQLLNIDSSA-N -1 1 432.343 4.262 40 10 IICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1cccc(Br)c1 ZINC000033422877 569259325 /nfs/dbraw/zinc/25/93/25/569259325.db2.gz UGPHYSAJZBHTDL-NDENLUEZSA-N -1 1 436.309 4.318 40 10 IICBMM O=C([O-])c1ccc(COc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)cc2Cl)cc1 ZINC000107879689 569260643 /nfs/dbraw/zinc/26/06/43/569260643.db2.gz CIMPOBYFELBPOX-UNOMPAQXSA-N -1 1 448.862 4.079 40 10 IICBMM CN1C(=O)/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)[N-]C1=S ZINC000032193966 556537243 /nfs/dbraw/zinc/53/72/43/556537243.db2.gz KELHYHILXBAFNJ-FYJGNVAPSA-N -1 1 425.513 4.099 40 10 IICBMM Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c(C)c1 ZINC000409135604 556969102 /nfs/dbraw/zinc/96/91/02/556969102.db2.gz PUMOBZUHHBITJR-PDGQHHTCSA-N -1 1 446.484 4.093 40 10 IICBMM O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010112138 557204380 /nfs/dbraw/zinc/20/43/80/557204380.db2.gz GITWUNPWDRQSNV-UHFFFAOYSA-N -1 1 449.576 4.408 40 10 IICBMM CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(NC(C)=O)cc3cc2S(=O)(=O)[O-])cc1 ZINC000104045298 557319587 /nfs/dbraw/zinc/31/95/87/557319587.db2.gz CECGUGFIJCQUOO-VHXPQNKSSA-N -1 1 442.453 4.124 40 10 IICBMM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(Br)c1 ZINC000017095697 557486852 /nfs/dbraw/zinc/48/68/52/557486852.db2.gz BDVZRUUNVNENCX-UYRXBGFRSA-N -1 1 428.286 4.101 40 10 IICBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)Cc3ccc(N(C)C)cc3)cc2)cc1 ZINC000224083318 557558097 /nfs/dbraw/zinc/55/80/97/557558097.db2.gz IJLSIVIMOKRNBJ-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCCC4)cc3)c2)cc1 ZINC000223956341 557534404 /nfs/dbraw/zinc/53/44/04/557534404.db2.gz TTWZYUKLVWCOHZ-UHFFFAOYSA-N -1 1 449.576 4.326 40 10 IICBMM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000408624636 555994336 /nfs/dbraw/zinc/99/43/36/555994336.db2.gz QZCBITKQKAAHAD-UHFFFAOYSA-N -1 1 444.896 4.430 40 10 IICBMM O=C1C(Cl)=CC([N+](=O)[O-])=CC1=NN=c1cc(S(=O)(=O)[O-])c2cccc3[nH][nH]nc1-c32 ZINC000004705987 556006915 /nfs/dbraw/zinc/00/69/15/556006915.db2.gz DCOVSEQSTYJJGF-VHEBQXMUSA-N -1 1 448.804 4.040 40 10 IICBMM O=C([O-])C1=Cc2ccccc2C(=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O ZINC000004972339 556024670 /nfs/dbraw/zinc/02/46/70/556024670.db2.gz ROLANBQXOIOZEH-OCOZRVBESA-N -1 1 449.448 4.250 40 10 IICBMM CC1=C[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(C([O-])=C2C(=O)NC(CO)C2=O)[C@H]1/C=C/C=C/C[C@@H](C)O ZINC000514288278 556624699 /nfs/dbraw/zinc/62/46/99/556624699.db2.gz AJDLKWSYDPWRCH-BXOAECRPSA-N -1 1 443.584 4.208 40 10 biogenic,in-vitro IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(OCc2cccc3ccccc32)ccc2ccccc21 ZINC000408884806 556877699 /nfs/dbraw/zinc/87/76/99/556877699.db2.gz ZVSJUWAUAIMBPC-UHFFFAOYSA-N -1 1 438.508 4.486 40 10 IICBMM Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c1 ZINC000409018544 556919754 /nfs/dbraw/zinc/91/97/54/556919754.db2.gz XELRXBQXPNSIGM-UNOMPAQXSA-N -1 1 446.484 4.093 40 10 IICBMM CCN(CC)c1ccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000223169281 557440978 /nfs/dbraw/zinc/44/09/78/557440978.db2.gz KBNDXBKNQRHBIY-UHFFFAOYSA-N -1 1 437.565 4.264 40 10 IICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000015056085 557457640 /nfs/dbraw/zinc/45/76/40/557457640.db2.gz NVIOEYZGTSUYHC-YVLHZVERSA-N -1 1 448.953 4.245 40 10 IICBMM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(OC(F)(F)F)c1 ZINC000017098362 557480994 /nfs/dbraw/zinc/48/09/94/557480994.db2.gz RWRRXNDMTCDPTC-UYRXBGFRSA-N -1 1 433.386 4.237 40 10 IICBMM Cc1cc(C(=O)N(C)Cc2ccc(N(C)C)cc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000224089431 557559305 /nfs/dbraw/zinc/55/93/05/557559305.db2.gz IMPVAABXAPREHZ-UHFFFAOYSA-N -1 1 437.565 4.134 40 10 IICBMM CCN1C(=O)C(=Cc2cn(CCOc3ccccc3F)c3ccccc23)C(=O)[N-]C1=S ZINC000059182285 557817724 /nfs/dbraw/zinc/81/77/24/557817724.db2.gz UZKFAYHTMOJQKU-GHRIWEEISA-N -1 1 437.496 4.346 40 10 IICBMM Cc1cccc(COc2cc(N(C)C)ccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000107604107 569260451 /nfs/dbraw/zinc/26/04/51/569260451.db2.gz CELRWFZVWZOBKG-HAHDFKILSA-N -1 1 427.504 4.101 40 10 IICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408527357 555717583 /nfs/dbraw/zinc/71/75/83/555717583.db2.gz AFVKZACEYFIXSU-YBEGLDIGSA-N -1 1 448.953 4.245 40 10 IICBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1 ZINC000409049650 556932426 /nfs/dbraw/zinc/93/24/26/556932426.db2.gz XOIWIKVCXHPEAE-UHFFFAOYSA-N -1 1 441.723 4.140 40 10 IICBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000409342551 557069912 /nfs/dbraw/zinc/06/99/12/557069912.db2.gz FQJRXOXQQDGWSE-AUWJEWJLSA-N -1 1 437.296 4.469 40 10 IICBMM O=C1/C(=C\c2ccc([O-])c(Br)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000409338994 557074043 /nfs/dbraw/zinc/07/40/43/557074043.db2.gz CYFYCQDYERTNTC-GIDUJCDVSA-N -1 1 436.308 4.289 40 10 IICBMM O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)c1 ZINC000059135748 557815560 /nfs/dbraw/zinc/81/55/60/557815560.db2.gz RZSHVPQPSVNSCE-PTNGSMBKSA-N -1 1 436.420 4.456 40 10 IICBMM O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)o1 ZINC000059135826 557815575 /nfs/dbraw/zinc/81/55/75/557815575.db2.gz DKDGDZLIVYYSKD-RVDMUPIBSA-N -1 1 436.420 4.456 40 10 IICBMM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)c(C)c1 ZINC000211032689 569261468 /nfs/dbraw/zinc/26/14/68/569261468.db2.gz LNGIFCUMZIQKFN-LDADJPATSA-N -1 1 446.484 4.093 40 10 IICBMM