smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(C)=O ZINC000034719833 555506424 /nfs/dbraw/zinc/50/64/24/555506424.db2.gz LKWLHIWBIUCCFN-NVNXTCNLSA-N 0 2 448.353 4.146 40 0 IIABLN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)sc2c1CCC2 ZINC000408627256 555997694 /nfs/dbraw/zinc/99/76/94/555997694.db2.gz YTPXKMXKDGCUJH-UHFFFAOYSA-N 0 2 436.338 4.140 40 0 IIABLN CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409211561 557331012 /nfs/dbraw/zinc/33/10/12/557331012.db2.gz OAOKPLAUUYVCFR-ZROIWOOFSA-N 0 2 431.341 4.384 40 0 IIABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)CCC(C)(C)O3)CCCC2 ZINC000223714706 557505164 /nfs/dbraw/zinc/50/51/64/557505164.db2.gz HRTDQNUJPNEFFA-UHFFFAOYSA-N 0 2 435.567 4.318 40 0 IIABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)s2)cc1 ZINC000224949564 557670250 /nfs/dbraw/zinc/67/02/50/557670250.db2.gz QERBWOCHRRNLNM-UHFFFAOYSA-N 0 2 430.338 4.462 40 0 IIABLN CCn1cc(C[N@@H+]2CCO[C@H](c3cccc([N-]c4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329659 568724116 /nfs/dbraw/zinc/72/41/16/568724116.db2.gz XKXDEVBFHBYKJM-FQEVSTJZSA-N 0 2 438.532 4.364 40 0 IIABLN CCn1cc(C[N@H+]2CCO[C@H](c3cccc([N-]c4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329659 568724119 /nfs/dbraw/zinc/72/41/19/568724119.db2.gz XKXDEVBFHBYKJM-FQEVSTJZSA-N 0 2 438.532 4.364 40 0 IIABLN CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)cc1 ZINC000328975909 569584570 /nfs/dbraw/zinc/58/45/70/569584570.db2.gz FMAUGLQPZCCXGQ-UHFFFAOYSA-N 0 2 448.401 4.681 40 0 IIABLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100069196 521557734 /nfs/dbraw/zinc/55/77/34/521557734.db2.gz ZPWGNHGHCWZDRZ-OAHLLOKOSA-N 0 2 449.898 4.107 40 0 IIABLN CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000030752924 556503572 /nfs/dbraw/zinc/50/35/72/556503572.db2.gz SKQPMBNJPLHAPT-SFHVURJKSA-N 0 2 445.566 4.357 40 0 IIABLN COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000038754212 556616923 /nfs/dbraw/zinc/61/69/23/556616923.db2.gz LPHIBYJZQQHFRA-ZDUSSCGKSA-N 0 2 449.579 4.072 40 0 IIABLN O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)c2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000585091770 557032253 /nfs/dbraw/zinc/03/22/53/557032253.db2.gz LKAYUNKOWRMJOU-UHFFFAOYSA-N 0 2 425.488 4.472 40 0 IIABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(Br)ccc3OC)sc2c1 ZINC000057724457 557259147 /nfs/dbraw/zinc/25/91/47/557259147.db2.gz HHFBNGDGDAJJDU-UHFFFAOYSA-N 0 2 443.344 4.267 40 0 IIABLN O=C(Cc1ccc(Cl)cc1)NC[C@H]1CC[C@H](c2ccnc(Nc3ncccn3)n2)CC1 ZINC000100707567 557270724 /nfs/dbraw/zinc/27/07/24/557270724.db2.gz RVAHKAGDQRBJPU-HDICACEKSA-N 0 2 436.947 4.296 40 0 IIABLN Cc1ccc2cc(C(=O)N[C@H](c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)C(C)C)[nH]c2c1 ZINC000100730039 557272472 /nfs/dbraw/zinc/27/24/72/557272472.db2.gz FPHDKAVDVLTQAB-DEOSSOPVSA-N 0 2 447.539 4.246 40 0 IIABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(=O)C(C)C ZINC000225358690 557713925 /nfs/dbraw/zinc/71/39/25/557713925.db2.gz ZPFSYAJTNFNHCS-UHFFFAOYSA-N 0 2 448.595 4.322 40 0 IIABLN CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)s1 ZINC000225876612 557787891 /nfs/dbraw/zinc/78/78/91/557787891.db2.gz PEQQDOAGLSHNAQ-UHFFFAOYSA-N 0 2 446.645 4.157 40 0 IIABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1Cc1ccccc1OCc1cccc(F)c1 ZINC000257302034 568712077 /nfs/dbraw/zinc/71/20/77/568712077.db2.gz SBCLYWIXFDAONS-FQEVSTJZSA-N 0 2 443.544 4.259 40 0 IIABLN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccco1 ZINC000033708298 569245977 /nfs/dbraw/zinc/24/59/77/569245977.db2.gz HVANXVCWFKWDLI-FOWTUZBSSA-N 0 2 446.415 4.323 40 0 IIABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(=O)c3ccccc3)C2=O)cc1 ZINC000035395107 556094984 /nfs/dbraw/zinc/09/49/84/556094984.db2.gz COORPOQDYKXECS-HKWRFOASSA-N 0 2 442.427 4.421 40 0 IIABLN CCOc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1OCC ZINC000408693895 556099507 /nfs/dbraw/zinc/09/95/07/556099507.db2.gz ATELOARCHOWBSW-UHFFFAOYSA-N 0 2 439.555 4.012 40 0 IIABLN CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000030752920 556503507 /nfs/dbraw/zinc/50/35/07/556503507.db2.gz SKQPMBNJPLHAPT-GOSISDBHSA-N 0 2 445.566 4.357 40 0 IIABLN O=C(NCCOc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223999148 557541904 /nfs/dbraw/zinc/54/19/04/557541904.db2.gz YOYPBUKRHALVNO-UHFFFAOYSA-N 0 2 436.942 4.011 40 0 IIABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000225837556 557783330 /nfs/dbraw/zinc/78/33/30/557783330.db2.gz MVWJNBUDDMFQMK-UHFFFAOYSA-N 0 2 444.321 4.099 40 0 IIABLN CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)c1 ZINC000224287460 568917324 /nfs/dbraw/zinc/91/73/24/568917324.db2.gz MSHBVQNWPBKELK-UHFFFAOYSA-N 0 2 433.461 4.006 40 0 IIABLN COc1cc(C)c(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000033767478 569246582 /nfs/dbraw/zinc/24/65/82/569246582.db2.gz CPCWJKBKSHJEAU-OVCLIPMQSA-N 0 2 445.269 4.281 40 0 IIABLN CC(C)(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000008915424 556232409 /nfs/dbraw/zinc/23/24/09/556232409.db2.gz TZBXUEJPCZJCPS-CLCXKQKWSA-N 0 2 426.460 4.150 40 0 IIABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c1C ZINC000409057291 556934647 /nfs/dbraw/zinc/93/46/47/556934647.db2.gz KIAUWRSKIBTFLL-UHFFFAOYSA-N 0 2 444.534 4.286 40 0 IIABLN Cc1scc(C(=O)N[C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1C ZINC000100730041 557272561 /nfs/dbraw/zinc/27/25/61/557272561.db2.gz XCSUMYRAKJIRPD-NRFANRHFSA-N 0 2 428.558 4.134 40 0 IIABLN CC(C)N(C(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)C(C)C ZINC000409212953 557331285 /nfs/dbraw/zinc/33/12/85/557331285.db2.gz NMZKPOUOEGBOFB-AUWJEWJLSA-N 0 2 431.341 4.381 40 0 IIABLN C[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409218435 557333306 /nfs/dbraw/zinc/33/33/06/557333306.db2.gz VGBIQMCAJHILFG-DOQDJBIESA-N 0 2 429.325 4.136 40 0 IIABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000034898115 569248160 /nfs/dbraw/zinc/24/81/60/569248160.db2.gz ZGUANCRGUFCZNT-BOPFTXTBSA-N 0 2 439.424 4.289 40 0 IIABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261363654 569315792 /nfs/dbraw/zinc/31/57/92/569315792.db2.gz VFVKCBCTSICSFM-FQEVSTJZSA-O 0 2 437.545 4.480 40 0 IIABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)CCc2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000049590456 291383652 /nfs/dbraw/zinc/38/36/52/291383652.db2.gz YCBAQDSGMGCXEN-UNMCSNQZSA-N 0 2 448.563 4.003 40 0 biogenic,in-vitro IIABLN COc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c(Cl)c1Cl ZINC000408606684 555966965 /nfs/dbraw/zinc/96/69/65/555966965.db2.gz LMIQBSRHSKAAAB-UHFFFAOYSA-N 0 2 426.705 4.473 40 0 IIABLN Oc1c2c(Cl)csc2c(I)cc1I ZINC000228954464 557034136 /nfs/dbraw/zinc/03/41/36/557034136.db2.gz WIHMILKUJSKGOH-UHFFFAOYSA-N 0 2 436.439 4.470 40 0 IIABLN O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Br)cc1 ZINC000222539298 557348820 /nfs/dbraw/zinc/34/88/20/557348820.db2.gz ZAIOXXUXVMFLOK-UHFFFAOYSA-N 0 2 430.736 4.422 40 0 IIABLN Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000116032577 557393459 /nfs/dbraw/zinc/39/34/59/557393459.db2.gz PCLAACSVKZYSRM-MRXNPFEDSA-N 0 2 430.551 4.055 40 0 IIABLN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1 ZINC000027986957 569405346 /nfs/dbraw/zinc/40/53/46/569405346.db2.gz FAUXRCAYMRAKFK-UHFFFAOYSA-N 0 2 430.555 4.197 40 0 IIABLN CCN1c2ccc(S(=O)(=O)Nc3nc4ccc(OC)cc4s3)c3cccc(c23)C1=O ZINC000028580292 569413575 /nfs/dbraw/zinc/41/35/75/569413575.db2.gz AIGHNOQEBLWGEU-UHFFFAOYSA-N 0 2 439.518 4.239 40 0 IIABLN CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020486365 569584786 /nfs/dbraw/zinc/58/47/86/569584786.db2.gz GBGVKBKOJIYOLK-GOSISDBHSA-N 0 2 445.566 4.357 40 0 IIABLN Oc1c(Br)cc(Br)cc1-c1nnc2nc(-c3ccccc3)cnn21 ZINC000068561990 556848600 /nfs/dbraw/zinc/84/86/00/556848600.db2.gz FFHDVQODSHNMQT-UHFFFAOYSA-N 0 2 447.090 4.084 40 0 IIABLN CCOc1ccccc1CCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218801542 557217093 /nfs/dbraw/zinc/21/70/93/557217093.db2.gz ZBHQBCLRTXCRDQ-UHFFFAOYSA-N 0 2 444.578 4.310 40 0 IIABLN Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCCn2cc[nH+]c2)Cc2ccccc2Cl)c1 ZINC000257208504 568669180 /nfs/dbraw/zinc/66/91/80/568669180.db2.gz BMLKVSODQTWKAV-UHFFFAOYSA-N 0 2 441.915 4.041 40 0 IIABLN CC(=O)Nc1nc([C@H]2CCC[N@@H+]2Cc2ccc(-c3ccc(C(=O)[O-])c(O)c3)o2)cs1 ZINC000257270171 568697366 /nfs/dbraw/zinc/69/73/66/568697366.db2.gz MTBBRYNPMDLPKY-QGZVFWFLSA-N 0 2 427.482 4.102 40 0 IIABLN CC(=O)Nc1nc([C@H]2CCC[N@H+]2Cc2ccc(-c3ccc(C(=O)[O-])c(O)c3)o2)cs1 ZINC000257270171 568697368 /nfs/dbraw/zinc/69/73/68/568697368.db2.gz MTBBRYNPMDLPKY-QGZVFWFLSA-N 0 2 427.482 4.102 40 0 IIABLN CC1=C[C@@H](CNC(=O)CCCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320933 291380376 /nfs/dbraw/zinc/38/03/76/291380376.db2.gz DRNCSEHDRFBWGX-UFYCRDLUSA-N 0 2 425.573 4.342 40 0 biogenic,in-vitro IIABLN CCOc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000224087099 557558868 /nfs/dbraw/zinc/55/88/68/557558868.db2.gz DEJBHCFBVHSDFQ-UHFFFAOYSA-N 0 2 430.551 4.220 40 0 IIABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c(Cl)c1Cl ZINC000224946828 557670118 /nfs/dbraw/zinc/67/01/18/557670118.db2.gz WNNJLPUEEWEADP-UHFFFAOYSA-N 0 2 428.388 4.402 40 0 IIABLN Cc1ccc(-n2c(O)cc(N3C(=O)SC(=Cc4ccc(Cl)cc4)C3=O)c2O)cc1 ZINC000001244628 569211142 /nfs/dbraw/zinc/21/11/42/569211142.db2.gz NEICUGHFAJPPPA-IUPCOXQMSA-N 0 2 426.881 4.017 40 0 IIABLN CC(C)(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000012381691 519051236 /nfs/dbraw/zinc/05/12/36/519051236.db2.gz TZBXUEJPCZJCPS-SPYBWZPUSA-N 0 2 426.460 4.150 40 0 IIABLN COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003220606 555901712 /nfs/dbraw/zinc/90/17/12/555901712.db2.gz OFVVSNIBWCVYKS-UHFFFAOYSA-N 0 2 434.521 4.360 40 0 IIABLN CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC)cc1 ZINC000010055050 556323746 /nfs/dbraw/zinc/32/37/46/556323746.db2.gz NDSMRVNMFMWQBJ-IBGZPJMESA-N 0 2 430.551 4.439 40 0 IIABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)cc(C)c3C)cc2)s1 ZINC000054360548 556730494 /nfs/dbraw/zinc/73/04/94/556730494.db2.gz QGFJZDHOVRZDNB-UHFFFAOYSA-N 0 2 430.555 4.079 40 0 IIABLN CCOC(=O)c1c(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)sc2c1CCCC2 ZINC000224096944 557560207 /nfs/dbraw/zinc/56/02/07/557560207.db2.gz AYEAQIYYCBRTFI-UHFFFAOYSA-N 0 2 449.594 4.492 40 0 IIABLN COc1ccc(CC[N@H+]2CCO[C@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1 ZINC000257202300 568666060 /nfs/dbraw/zinc/66/60/60/568666060.db2.gz ALESNWSNGRFGSI-DEOSSOPVSA-N 0 2 441.959 4.309 40 0 IIABLN O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000028282917 556447574 /nfs/dbraw/zinc/44/75/74/556447574.db2.gz OJBKUUPFBMVBJC-UHFFFAOYSA-N 0 2 442.547 4.320 40 0 IIABLN Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000044846194 556669455 /nfs/dbraw/zinc/66/94/55/556669455.db2.gz SQPDIUDKWKVQRD-MRXNPFEDSA-N 0 2 445.566 4.275 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000100068894 557239546 /nfs/dbraw/zinc/23/95/46/557239546.db2.gz LDWBKGUGQMXTCO-MRXNPFEDSA-N 0 2 432.505 4.160 40 0 IIABLN CCOc1ccc(S(=O)(=O)Nc2nccs2)cc1NC(=O)c1cccc(Cl)c1 ZINC000223261143 557452288 /nfs/dbraw/zinc/45/22/88/557452288.db2.gz JRAGDOPUNSBQBG-UHFFFAOYSA-N 0 2 437.930 4.248 40 0 IIABLN Cc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C ZINC000223999500 557541856 /nfs/dbraw/zinc/54/18/56/557541856.db2.gz LJINYGCBXDVFRE-QGZVFWFLSA-N 0 2 444.578 4.363 40 0 IIABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1Cl ZINC000224133286 557564852 /nfs/dbraw/zinc/56/48/52/557564852.db2.gz DEJYUOKLVVENBV-UHFFFAOYSA-N 0 2 444.321 4.099 40 0 IIABLN Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C)c1 ZINC000001914099 569211211 /nfs/dbraw/zinc/21/12/11/569211211.db2.gz WTJGFNSCBGBNOX-UHFFFAOYSA-N 0 2 445.566 4.358 40 0 IIABLN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)o1 ZINC000033385318 569243737 /nfs/dbraw/zinc/24/37/37/569243737.db2.gz GTZQUSQILWDVLI-AWNIVKPZSA-N 0 2 428.249 4.315 40 0 IIABLN CCc1nnc(Nc2cc(C)nc([C@@H]3CCCCN3C(=O)/C=C/c3ccccc3)n2)s1 ZINC000585292496 569584921 /nfs/dbraw/zinc/58/49/21/569584921.db2.gz NOBQNYHVACLENV-HHNLSAEISA-N 0 2 434.569 4.710 40 0 IIABLN CC(C)(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000001164760 555663602 /nfs/dbraw/zinc/66/36/02/555663602.db2.gz TZBXUEJPCZJCPS-KHYOSLBOSA-N 0 2 426.460 4.150 40 0 IIABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCCC3)cc2c1 ZINC000408713407 556130190 /nfs/dbraw/zinc/13/01/90/556130190.db2.gz XFWZMJJXGNYFTG-UHFFFAOYSA-N 0 2 448.541 4.476 40 0 IIABLN O=C(NCCSCc1ccccc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009697 556321404 /nfs/dbraw/zinc/32/14/04/556321404.db2.gz WHSDSWGEJXIVIK-UHFFFAOYSA-N 0 2 432.592 4.212 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000100068898 557239625 /nfs/dbraw/zinc/23/96/25/557239625.db2.gz LDWBKGUGQMXTCO-INIZCTEOSA-N 0 2 432.505 4.160 40 0 IIABLN Cc1scc(C(=O)N[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1C ZINC000100730040 557272604 /nfs/dbraw/zinc/27/26/04/557272604.db2.gz XCSUMYRAKJIRPD-OAQYLSRUSA-N 0 2 428.558 4.134 40 0 IIABLN O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)cc2o1 ZINC000223330286 557459748 /nfs/dbraw/zinc/45/97/48/557459748.db2.gz GYKHGWGPNAAWEJ-UHFFFAOYSA-N 0 2 427.187 4.248 40 0 IIABLN Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(Cl)cc21 ZINC000223348958 557461141 /nfs/dbraw/zinc/46/11/41/557461141.db2.gz YAERHIBGOXDNAF-UHFFFAOYSA-N 0 2 441.214 4.258 40 0 IIABLN Cc1cc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)c(C)c1 ZINC000329022635 568809437 /nfs/dbraw/zinc/80/94/37/568809437.db2.gz OOCXPESDYHABOH-UHFFFAOYSA-N 0 2 446.429 4.051 40 0 IIABLN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000010130663 569221604 /nfs/dbraw/zinc/22/16/04/569221604.db2.gz SYPYHCLTJRZURZ-BVTUPMQUSA-N 0 2 428.872 4.192 40 0 IIABLN O=C1N/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1ccccc1F ZINC000027828764 569242663 /nfs/dbraw/zinc/24/26/63/569242663.db2.gz KKLDLEVYVDZVOB-VGOFMYFVSA-N 0 2 425.641 4.040 40 0 IIABLN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000022626780 527205581 /nfs/dbraw/zinc/20/55/81/527205581.db2.gz FLWIYWUOZRZPMI-IQMDTDKHSA-N 0 2 427.357 4.310 40 0 IIABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCCC3)cc2c1 ZINC000408713256 556129799 /nfs/dbraw/zinc/12/97/99/556129799.db2.gz QBMPSZZRDUIMQI-UHFFFAOYSA-N 0 2 434.514 4.086 40 0 IIABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000016283517 556596942 /nfs/dbraw/zinc/59/69/42/556596942.db2.gz CGRCTAORQIGSMI-UHFFFAOYSA-N 0 2 431.905 4.192 40 0 IIABLN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000045865920 556687947 /nfs/dbraw/zinc/68/79/47/556687947.db2.gz VSRKMSOEKFWWCL-UHFFFAOYSA-N 0 2 437.926 4.337 40 0 IIABLN O=c1[nH]c2ccccc2c(O)c1C(c1c[nH]c2ccccc21)c1c(=O)[nH]c2ccccc2c1O ZINC000040513038 556979803 /nfs/dbraw/zinc/97/98/03/556979803.db2.gz DBQYGRHMWNUTHJ-UHFFFAOYSA-N 0 2 449.466 4.442 40 0 IIABLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983714 557128034 /nfs/dbraw/zinc/12/80/34/557128034.db2.gz ORIZVRKMAXJRRP-OAHLLOKOSA-N 0 2 438.553 4.315 40 0 IIABLN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000218801854 557217025 /nfs/dbraw/zinc/21/70/25/557217025.db2.gz LSBHXSIONIHWID-UHFFFAOYSA-N 0 2 444.534 4.286 40 0 IIABLN CCOc1ccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218802373 557217032 /nfs/dbraw/zinc/21/70/32/557217032.db2.gz JMQZQDXKUDYWHO-UHFFFAOYSA-N 0 2 444.578 4.310 40 0 IIABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1 ZINC000224928465 557667992 /nfs/dbraw/zinc/66/79/92/557667992.db2.gz GIQXZUVIMAKXRI-UHFFFAOYSA-N 0 2 442.331 4.215 40 0 IIABLN CC(C)Oc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000030867589 556512873 /nfs/dbraw/zinc/51/28/73/556512873.db2.gz DMPASPSOGQTUPG-UHFFFAOYSA-N 0 2 430.551 4.266 40 0 IIABLN Cc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000116032579 557393513 /nfs/dbraw/zinc/39/35/13/557393513.db2.gz PCLAACSVKZYSRM-INIZCTEOSA-N 0 2 430.551 4.055 40 0 IIABLN O=C(NCCOc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000022655373 526356491 /nfs/dbraw/zinc/35/64/91/526356491.db2.gz NOTUCRVRFZIVLC-UHFFFAOYSA-N 0 2 436.942 4.011 40 0 IIABLN O=S(=O)(Nc1ccc2c(c1NS(=O)(=O)c1ccccc1)CCCC2)c1ccccc1 ZINC000001593190 555705360 /nfs/dbraw/zinc/70/53/60/555705360.db2.gz KCQHBXOSURKORA-UHFFFAOYSA-N 0 2 442.562 4.167 40 0 IIABLN O=C(CCN1CCCc2ccccc21)N1CCC[C@@H]1c1cccc(Nc2nncs2)n1 ZINC000072375435 556951344 /nfs/dbraw/zinc/95/13/44/556951344.db2.gz UJCUSVSRQGRYIM-HXUWFJFHSA-N 0 2 434.569 4.183 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000100068980 557239565 /nfs/dbraw/zinc/23/95/65/557239565.db2.gz CKGOGYLLWIQYBR-AWEZNQCLSA-N 0 2 436.855 4.036 40 0 IIABLN Cn1c2cc(Cl)c(S(=O)(=O)Nc3ccccc3Oc3ccccc3)cc2oc1=O ZINC000223348879 557461159 /nfs/dbraw/zinc/46/11/59/557461159.db2.gz XTCBYQQVQIEYHF-UHFFFAOYSA-N 0 2 430.869 4.378 40 0 IIABLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100069192 557239619 /nfs/dbraw/zinc/23/96/19/557239619.db2.gz ZPWGNHGHCWZDRZ-HNNXBMFYSA-N 0 2 449.898 4.107 40 0 IIABLN COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c(F)c1F ZINC000014270379 557429689 /nfs/dbraw/zinc/42/96/89/557429689.db2.gz CIHSTTNKXWAULJ-UHFFFAOYSA-N 0 2 443.205 4.391 40 0 IIABLN COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223998444 557541943 /nfs/dbraw/zinc/54/19/43/557541943.db2.gz RRSJBTPIRLINOH-HXUWFJFHSA-N 0 2 442.562 4.365 40 0 IIABLN O=S(=O)(Nc1nnc(SCc2ccccc2)s1)c1ccc(Br)cc1 ZINC000224385226 557600102 /nfs/dbraw/zinc/60/01/02/557600102.db2.gz NCCYRABAZNAAGI-UHFFFAOYSA-N 0 2 442.385 4.394 40 0 IIABLN COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1Cl ZINC000225245661 557704581 /nfs/dbraw/zinc/70/45/81/557704581.db2.gz GQGSWTHNWLPSSL-UHFFFAOYSA-N 0 2 427.960 4.293 40 0 IIABLN COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000257202136 568666021 /nfs/dbraw/zinc/66/60/21/568666021.db2.gz AKQFAALKVUYOJB-LPPUWEFUSA-N 0 2 448.567 4.187 40 0 IIABLN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1 ZINC000033653551 569245383 /nfs/dbraw/zinc/24/53/83/569245383.db2.gz UUQJFSBWVBSECB-SFQUDFHCSA-N 0 2 446.415 4.323 40 0 IIABLN CCOc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010979147 556338783 /nfs/dbraw/zinc/33/87/83/556338783.db2.gz BXPBZGNLQQVUHY-HNNXBMFYSA-N 0 2 430.551 4.439 40 0 IIABLN CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000030861227 556511113 /nfs/dbraw/zinc/51/11/13/556511113.db2.gz BNZPLNVEMNJAKL-HNNXBMFYSA-N 0 2 445.566 4.473 40 0 IIABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)cc(C)cc3C)cc2)s1 ZINC000054360550 556730434 /nfs/dbraw/zinc/73/04/34/556730434.db2.gz VJIVAHXVANCFEH-UHFFFAOYSA-N 0 2 430.555 4.079 40 0 IIABLN Cc1ccccc1OC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218802548 557217070 /nfs/dbraw/zinc/21/70/70/557217070.db2.gz ZEBZPFBPIGYPGE-INIZCTEOSA-N 0 2 430.551 4.055 40 0 IIABLN C[C@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409218437 557333258 /nfs/dbraw/zinc/33/32/58/557333258.db2.gz VGBIQMCAJHILFG-WULZRQGASA-N 0 2 429.325 4.136 40 0 IIABLN C[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257202003 568666197 /nfs/dbraw/zinc/66/61/97/568666197.db2.gz AKAUULDCHZVSMN-ICSRJNTNSA-N 0 2 442.865 4.202 40 0 IIABLN O=S(=O)(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000006088986 193878490 /nfs/dbraw/zinc/87/84/90/193878490.db2.gz PNGSDDKCWBZRFU-UHFFFAOYSA-N 0 2 443.333 4.022 40 0 IIABLN O=S(=O)(Nc1ccnn1-c1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000001576680 555703998 /nfs/dbraw/zinc/70/39/98/555703998.db2.gz BKIOEFCZSGBAOW-UHFFFAOYSA-N 0 2 449.561 4.482 40 0 IIABLN COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010055106 556323804 /nfs/dbraw/zinc/32/38/04/556323804.db2.gz QFXYXAVBAZVSGD-CQSZACIVSA-N 0 2 446.550 4.057 40 0 IIABLN O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010427819 556334224 /nfs/dbraw/zinc/33/42/24/556334224.db2.gz CRMXEPVQKYWCNO-UHFFFAOYSA-N 0 2 427.551 4.401 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068914 557239603 /nfs/dbraw/zinc/23/96/03/557239603.db2.gz BVZOIMBGZVPLSJ-HNNXBMFYSA-N 0 2 432.505 4.160 40 0 IIABLN COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000223639103 557495141 /nfs/dbraw/zinc/49/51/41/557495141.db2.gz UKVBOZUEFVOYJE-UHFFFAOYSA-N 0 2 448.324 4.377 40 0 IIABLN CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4c[nH+]cn4C)CC3)CO[C@H]21 ZINC000257202457 568666409 /nfs/dbraw/zinc/66/64/09/568666409.db2.gz ALWFUAAWHBBEGY-RBBKRZOGSA-N 0 2 425.573 4.350 40 0 IIABLN CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020486368 569584872 /nfs/dbraw/zinc/58/48/72/569584872.db2.gz GBGVKBKOJIYOLK-SFHVURJKSA-N 0 2 445.566 4.357 40 0 IIABLN O=C1N/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000009260539 556268347 /nfs/dbraw/zinc/26/83/47/556268347.db2.gz RGYSWZFWIYFLEB-VGOFMYFVSA-N 0 2 425.641 4.040 40 0 IIABLN CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000030861233 556511001 /nfs/dbraw/zinc/51/10/01/556511001.db2.gz BNZPLNVEMNJAKL-OAHLLOKOSA-N 0 2 445.566 4.473 40 0 IIABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289704 556623949 /nfs/dbraw/zinc/62/39/49/556623949.db2.gz YUPHFBFVHQELJZ-HOTGVXAUSA-N 0 2 441.915 4.021 40 0 biogenic,in-vitro IIABLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100068917 557239535 /nfs/dbraw/zinc/23/95/35/557239535.db2.gz STCHXJXREAUWQP-HNNXBMFYSA-N 0 2 432.505 4.187 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000100068907 557239670 /nfs/dbraw/zinc/23/96/70/557239670.db2.gz BEDYGBHNSXCSRS-OAHLLOKOSA-N 0 2 432.505 4.160 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000100068979 557239683 /nfs/dbraw/zinc/23/96/83/557239683.db2.gz CKGOGYLLWIQYBR-CQSZACIVSA-N 0 2 436.855 4.036 40 0 IIABLN O=C(CCN1CCCc2ccccc21)N1CCC[C@H]1c1cccc(Nc2nncs2)n1 ZINC000072375436 556951271 /nfs/dbraw/zinc/95/12/71/556951271.db2.gz UJCUSVSRQGRYIM-FQEVSTJZSA-N 0 2 434.569 4.183 40 0 IIABLN Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218802479 557217080 /nfs/dbraw/zinc/21/70/80/557217080.db2.gz ZEBZPFBPIGYPGE-MRXNPFEDSA-N 0 2 430.551 4.055 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100068901 557239643 /nfs/dbraw/zinc/23/96/43/557239643.db2.gz NJCHQDQKJAMHJX-MRXNPFEDSA-N 0 2 432.505 4.160 40 0 IIABLN CCCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000225074670 557685399 /nfs/dbraw/zinc/68/53/99/557685399.db2.gz MSHRXVNBWVNRDE-UHFFFAOYSA-N 0 2 440.597 4.155 40 0 IIABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1Cc1ccccc1OCc1cccc(F)c1 ZINC000257302035 568712162 /nfs/dbraw/zinc/71/21/62/568712162.db2.gz SBCLYWIXFDAONS-HXUWFJFHSA-N 0 2 443.544 4.259 40 0 IIABLN Cc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)ccc1F ZINC000329029816 569584001 /nfs/dbraw/zinc/58/40/01/569584001.db2.gz QBXFTBWGFLECAC-UHFFFAOYSA-N 0 2 436.365 4.730 40 0 IIABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000408604866 555975685 /nfs/dbraw/zinc/97/56/85/555975685.db2.gz FOPWIHCYVQUTJB-LJQANCHMSA-N 0 2 439.314 4.496 40 0 IIABLN CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020040284 556971691 /nfs/dbraw/zinc/97/16/91/556971691.db2.gz GBVCILRIZDBXKV-LJQANCHMSA-N 0 2 445.566 4.357 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000100068903 557239572 /nfs/dbraw/zinc/23/95/72/557239572.db2.gz NJCHQDQKJAMHJX-INIZCTEOSA-N 0 2 432.505 4.160 40 0 IIABLN O=c1[nH]c2ccccc2c(O)c1C(c1cc(F)cc(F)c1)c1c(O)c2ccccc2[nH]c1=O ZINC000019644411 557504695 /nfs/dbraw/zinc/50/46/95/557504695.db2.gz SYJXDRQGMHZZMU-UHFFFAOYSA-N 0 2 446.409 4.239 40 0 IIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)s2)cc1 ZINC000225353272 557713717 /nfs/dbraw/zinc/71/37/17/557713717.db2.gz PHVDWXNTCPKFKT-UHFFFAOYSA-N 0 2 427.507 4.176 40 0 IIABLN O=C1NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000015224266 569225286 /nfs/dbraw/zinc/22/52/86/569225286.db2.gz DLLWIEPUPTVALD-FYJGNVAPSA-N 0 2 448.862 4.291 40 0 IIABLN Cc1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000328963502 569583523 /nfs/dbraw/zinc/58/35/23/569583523.db2.gz BPJXCDSLKNSLEW-UHFFFAOYSA-N 0 2 436.365 4.730 40 0 IIABLN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010055103 556323843 /nfs/dbraw/zinc/32/38/43/556323843.db2.gz QFXYXAVBAZVSGD-AWEZNQCLSA-N 0 2 446.550 4.057 40 0 IIABLN CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000015380040 556523632 /nfs/dbraw/zinc/52/36/32/556523632.db2.gz RYZWDLWGIBSQOC-UHFFFAOYSA-N 0 2 430.551 4.220 40 0 IIABLN O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015977018 556570566 /nfs/dbraw/zinc/57/05/66/556570566.db2.gz URVNTHYNXLVQHG-UHFFFAOYSA-N 0 2 440.468 4.498 40 0 IIABLN O=C1N/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1C1CCCCC1 ZINC000409085892 556948741 /nfs/dbraw/zinc/94/87/41/556948741.db2.gz OXLAWLWWVSTBFC-JYRVWZFOSA-N 0 2 444.123 4.143 40 0 IIABLN CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C)c1 ZINC000218801963 557217010 /nfs/dbraw/zinc/21/70/10/557217010.db2.gz TTXLTJDUPDZESY-UHFFFAOYSA-N 0 2 444.534 4.286 40 0 IIABLN CCc1ccccc1N1C(=O)C[C@@H](c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)C1=O ZINC000100068892 557239509 /nfs/dbraw/zinc/23/95/09/557239509.db2.gz ZCMZPZLGTDAANA-HNNXBMFYSA-N 0 2 432.505 4.106 40 0 IIABLN COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000223292631 557456505 /nfs/dbraw/zinc/45/65/05/557456505.db2.gz NUNUWKLZQPBAIY-UHFFFAOYSA-N 0 2 440.344 4.085 40 0 IIABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1 ZINC000225720344 557768319 /nfs/dbraw/zinc/76/83/19/557768319.db2.gz HXPHRSLSWOGXKY-UHFFFAOYSA-N 0 2 444.629 4.044 40 0 IIABLN CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(F)cc21 ZINC000077287160 568785139 /nfs/dbraw/zinc/78/51/39/568785139.db2.gz KIMVXGKCDWQKOQ-LJQANCHMSA-N 0 2 435.854 4.412 40 0 in-vitro IIABLN CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000010130665 569221572 /nfs/dbraw/zinc/22/15/72/569221572.db2.gz SYPYHCLTJRZURZ-RKPNYOAGSA-N 0 2 428.872 4.192 40 0 IIABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)N1CCCCCC1 ZINC000035316622 556078150 /nfs/dbraw/zinc/07/81/50/556078150.db2.gz UGMQVTDFXAUDTR-ZROIWOOFSA-N 0 2 429.325 4.138 40 0 IIABLN CC(C)(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000011024107 556339133 /nfs/dbraw/zinc/33/91/33/556339133.db2.gz TZBXUEJPCZJCPS-QMTMVMCOSA-N 0 2 426.460 4.150 40 0 IIABLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983711 557127930 /nfs/dbraw/zinc/12/79/30/557127930.db2.gz ORIZVRKMAXJRRP-HNNXBMFYSA-N 0 2 438.553 4.315 40 0 IIABLN CCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C ZINC000218801765 557216992 /nfs/dbraw/zinc/21/69/92/557216992.db2.gz ZPKILMBMMIGVJE-UHFFFAOYSA-N 0 2 444.534 4.286 40 0 IIABLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100068918 557239634 /nfs/dbraw/zinc/23/96/34/557239634.db2.gz STCHXJXREAUWQP-OAHLLOKOSA-N 0 2 432.505 4.187 40 0 IIABLN COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223998393 557541961 /nfs/dbraw/zinc/54/19/61/557541961.db2.gz RRSJBTPIRLINOH-FQEVSTJZSA-N 0 2 442.562 4.365 40 0 IIABLN CCOc1ccccc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224087042 557558803 /nfs/dbraw/zinc/55/88/03/557558803.db2.gz NIHVLUQAGONUFZ-UHFFFAOYSA-N 0 2 430.551 4.220 40 0 IIABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1cc3c(cc1OC)CCCC3)CCCC2 ZINC000224465073 557609270 /nfs/dbraw/zinc/60/92/70/557609270.db2.gz QVVHKMQKEIPBKN-UHFFFAOYSA-N 0 2 435.567 4.102 40 0 IIABLN Cc1ccc(COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccccc4F)C3=O)c2)cc1 ZINC000015224376 569225245 /nfs/dbraw/zinc/22/52/45/569225245.db2.gz CAOPXEXNBANOHL-XSFVSMFZSA-N 0 2 430.435 4.380 40 0 IIABLN CCC(=O)Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000035125535 569248281 /nfs/dbraw/zinc/24/82/81/569248281.db2.gz OVGFVZSIXSSCNC-PTNGSMBKSA-N 0 2 443.253 4.271 40 0 IIABLN CCc1nnc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3ccccc3)n2)s1 ZINC000585292497 569584886 /nfs/dbraw/zinc/58/48/86/569584886.db2.gz NOBQNYHVACLENV-QFQMRYFISA-N 0 2 434.569 4.710 40 0 IIABLN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(N2CCCCC2)cc1 ZINC000408702072 556105463 /nfs/dbraw/zinc/10/54/63/556105463.db2.gz BGFHDNAFLKHOKE-UHFFFAOYSA-N 0 2 442.566 4.187 40 0 IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1=O ZINC000100068909 557239651 /nfs/dbraw/zinc/23/96/51/557239651.db2.gz BEDYGBHNSXCSRS-HNNXBMFYSA-N 0 2 432.505 4.160 40 0 IIABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1Cl ZINC000222903210 557400960 /nfs/dbraw/zinc/40/09/60/557400960.db2.gz XPHHJIHXMHMOEU-UHFFFAOYSA-N 0 2 448.722 4.089 40 0 IIABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3cc(OC)ccc3c1)CCCC2 ZINC000223199673 557445232 /nfs/dbraw/zinc/44/52/32/557445232.db2.gz VKJGFJCFMVASSM-UHFFFAOYSA-N 0 2 431.535 4.376 40 0 IIABLN Cc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C ZINC000223999555 557541923 /nfs/dbraw/zinc/54/19/23/557541923.db2.gz LJINYGCBXDVFRE-KRWDZBQOSA-N 0 2 444.578 4.363 40 0 IIABLN O=C([O-])c1ccc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1 ZINC000261362531 569315552 /nfs/dbraw/zinc/31/55/52/569315552.db2.gz KEOOBSYOBREDBL-OAQYLSRUSA-O 0 2 443.508 4.100 40 0 IIABLN CCc1ccccc1N1C(=O)C[C@H](c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)C1=O ZINC000100068889 557239518 /nfs/dbraw/zinc/23/95/18/557239518.db2.gz ZCMZPZLGTDAANA-OAHLLOKOSA-N 0 2 432.505 4.106 40 0 IIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(Cl)c3Cl)s2)cc1 ZINC000222735291 557381226 /nfs/dbraw/zinc/38/12/26/557381226.db2.gz PVSCYOJEFATYBW-UHFFFAOYSA-N 0 2 446.337 4.330 40 0 IIABLN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223756212 557509688 /nfs/dbraw/zinc/50/96/88/557509688.db2.gz SXJXMCPKFNJQRY-UHFFFAOYSA-N 0 2 442.971 4.312 40 0 IIABLN Cc1cc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ccc1N1CCCC1=O ZINC000225322129 557711286 /nfs/dbraw/zinc/71/12/86/557711286.db2.gz IFVBYHLORFOXBX-UHFFFAOYSA-N 0 2 448.957 4.095 40 0 IIABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000225878492 557788214 /nfs/dbraw/zinc/78/82/14/557788214.db2.gz SSCNDYQMOVVOHR-UHFFFAOYSA-N 0 2 427.960 4.293 40 0 IIABLN CC(=O)Nc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(-c3ccc(C(=O)[O-])c(O)c3)o2)cs1 ZINC000257270170 568697404 /nfs/dbraw/zinc/69/74/04/568697404.db2.gz MTBBRYNPMDLPKY-KRWDZBQOSA-N 0 2 427.482 4.102 40 0 IIABLN CC(=O)Nc1nc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccc(C(=O)[O-])c(O)c3)o2)cs1 ZINC000257270170 568697406 /nfs/dbraw/zinc/69/74/06/568697406.db2.gz MTBBRYNPMDLPKY-KRWDZBQOSA-N 0 2 427.482 4.102 40 0 IIABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)c1 ZINC000035363390 569248616 /nfs/dbraw/zinc/24/86/16/569248616.db2.gz LIZPNBSNVKXSNL-GXDHUFHOSA-N 0 2 432.217 4.106 40 0 IIABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)[O-] ZINC000049590470 291383664 /nfs/dbraw/zinc/38/36/64/291383664.db2.gz BMEJZKCXWCSZJO-HKUYNNGSSA-N 0 2 435.524 4.075 40 0 biogenic,in-vitro IIABLN Cc1ccc(-n2c(O)cc(N3C(=O)SC(=Cc4ccc(Cl)cc4)C3=O)c2O)cc1 ZINC000100859897 568900357 /nfs/dbraw/zinc/90/03/57/568900357.db2.gz NEICUGHFAJPPPA-FNTDYBJHSA-N 0 2 426.881 4.017 40 0 IIABLN O=C([O-])c1ccc(C[N@@H+]2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 ZINC000096112246 291386139 /nfs/dbraw/zinc/38/61/39/291386139.db2.gz CJWUUEVCTMGWGD-QAPCUYQASA-N 0 2 437.393 4.019 40 0 biogenic,in-vitro IIABLN O=C([O-])c1ccc(C[N@H+]2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 ZINC000096112246 291386142 /nfs/dbraw/zinc/38/61/42/291386142.db2.gz CJWUUEVCTMGWGD-QAPCUYQASA-N 0 2 437.393 4.019 40 0 biogenic,in-vitro IIABLN Cc1ccc(SCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010009695 556321367 /nfs/dbraw/zinc/32/13/67/556321367.db2.gz IIFUJIZYIVAFDL-UHFFFAOYSA-N 0 2 432.592 4.379 40 0 IIABLN CCc1ccc(OCC(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116373 556532209 /nfs/dbraw/zinc/53/22/09/556532209.db2.gz RTWHUBZHPQARBB-UHFFFAOYSA-N 0 2 429.108 4.497 40 0 IIABLN COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000038754214 556616998 /nfs/dbraw/zinc/61/69/98/556616998.db2.gz LPHIBYJZQQHFRA-CYBMUJFWSA-N 0 2 449.579 4.072 40 0 IIABLN CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020040287 556971623 /nfs/dbraw/zinc/97/16/23/556971623.db2.gz GBVCILRIZDBXKV-IBGZPJMESA-N 0 2 445.566 4.357 40 0 IIABLN Cc1ccc2cc(C(=O)N[C@@H](c3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)C(C)C)[nH]c2c1 ZINC000100730038 557272696 /nfs/dbraw/zinc/27/26/96/557272696.db2.gz FPHDKAVDVLTQAB-XMMPIXPASA-N 0 2 447.539 4.246 40 0 IIABLN CC(C)Sc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000223115781 557433672 /nfs/dbraw/zinc/43/36/72/557433672.db2.gz FQHGCCOZJKFGFD-UHFFFAOYSA-N 0 2 440.597 4.153 40 0 IIABLN COc1ccc(CC[N@H+]2CCO[C@@H](c3cc(CCOc4ccccc4Cl)[nH]n3)C2)cc1 ZINC000257202301 568666210 /nfs/dbraw/zinc/66/62/10/568666210.db2.gz ALESNWSNGRFGSI-XMMPIXPASA-N 0 2 441.959 4.309 40 0 IIABLN CCCN1c2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)c3cccc(c23)C1=O ZINC000028580282 569413564 /nfs/dbraw/zinc/41/35/64/569413564.db2.gz PLTCXACGBFZHIY-UHFFFAOYSA-N 0 2 426.494 4.028 40 0 IIABLN O=C([O-])CNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328975903 569584054 /nfs/dbraw/zinc/58/40/54/569584054.db2.gz FLVDPPFGBMAZOZ-UHFFFAOYSA-N 0 2 438.793 4.936 40 0 IIABLN CC1=C[C@@H](CNC(=O)CCCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320928 291380304 /nfs/dbraw/zinc/38/03/04/291380304.db2.gz DZKIGFXCLHUWRD-LNLFQRSKSA-N 0 2 429.536 4.470 40 0 biogenic,in-vitro IIABLN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)cc2C)C1=O ZINC000100068912 557239609 /nfs/dbraw/zinc/23/96/09/557239609.db2.gz BVZOIMBGZVPLSJ-OAHLLOKOSA-N 0 2 432.505 4.160 40 0 IIABLN CCCc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000224239054 557579587 /nfs/dbraw/zinc/57/95/87/557579587.db2.gz DBCMOJUVNUFREE-UHFFFAOYSA-N 0 2 444.578 4.310 40 0 IIABLN O=C(Cc1ccc(Cl)cc1)NCC1CCC(c2ccnc(Nc3ncccn3)n2)CC1 ZINC000072377905 569250190 /nfs/dbraw/zinc/25/01/90/569250190.db2.gz RVAHKAGDQRBJPU-UHFFFAOYSA-N 0 2 436.947 4.296 40 0 IIABLN CCCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3ccc(C(C)(C)C)cc32)C1 ZINC000049590568 291381219 /nfs/dbraw/zinc/38/12/19/291381219.db2.gz LKESAZWVPCSVSL-OALUTQOASA-N 0 2 427.589 4.252 40 0 biogenic,in-vitro IIABLN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000033608192 569244851 /nfs/dbraw/zinc/24/48/51/569244851.db2.gz XXAXGVFWZLMKHF-MDWZMJQESA-N 0 2 446.246 4.411 40 0 IIABLN CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000035213246 556007309 /nfs/dbraw/zinc/00/73/09/556007309.db2.gz HQFDOLNGYHTUDB-ATVHPVEESA-N 0 2 439.424 4.289 40 0 IIABLN O=C([O-])c1ccc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc1 ZINC000261362530 568733154 /nfs/dbraw/zinc/73/31/54/568733154.db2.gz KEOOBSYOBREDBL-NRFANRHFSA-O 0 2 443.508 4.100 40 0 IIABLN COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC ZINC000022530841 525144110 /nfs/dbraw/zinc/14/41/10/525144110.db2.gz ITKIRZYXEMNSOB-CQSZACIVSA-N 0 2 446.550 4.057 40 0 IIABLN CCOc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010979146 556338686 /nfs/dbraw/zinc/33/86/86/556338686.db2.gz BXPBZGNLQQVUHY-OAHLLOKOSA-N 0 2 430.551 4.439 40 0 IIABLN CC(C)Oc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000218800288 557216978 /nfs/dbraw/zinc/21/69/78/557216978.db2.gz CHZWCCRWCVXWQS-UHFFFAOYSA-N 0 2 430.551 4.266 40 0 IIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1Br ZINC000225836529 557783321 /nfs/dbraw/zinc/78/33/21/557783321.db2.gz MNHPCQGOPUDIPH-UHFFFAOYSA-N 0 2 440.344 4.085 40 0 IIABLN CCn1cc(C[N@@H+]2CCO[C@@H](c3cccc([N-]c4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329660 568724192 /nfs/dbraw/zinc/72/41/92/568724192.db2.gz XKXDEVBFHBYKJM-HXUWFJFHSA-N 0 2 438.532 4.364 40 0 IIABLN CCn1cc(C[N@H+]2CCO[C@@H](c3cccc([N-]c4nncs4)n3)C2)c2ccc(F)cc21 ZINC000257329660 568724194 /nfs/dbraw/zinc/72/41/94/568724194.db2.gz XKXDEVBFHBYKJM-HXUWFJFHSA-N 0 2 438.532 4.364 40 0 IIABLN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)[O-])C=C3C)[nH+]c2c1 ZINC000072321015 291383637 /nfs/dbraw/zinc/38/36/37/291383637.db2.gz GQQXQVKWQKDPAQ-BJLQDIEVSA-N 0 2 441.572 4.340 40 0 biogenic,in-vitro IIABLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000408604859 555975626 /nfs/dbraw/zinc/97/56/26/555975626.db2.gz FOPWIHCYVQUTJB-IBGZPJMESA-N 0 2 439.314 4.496 40 0 IIABLN CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(OC)cc1 ZINC000010055052 556323757 /nfs/dbraw/zinc/32/37/57/556323757.db2.gz NDSMRVNMFMWQBJ-LJQANCHMSA-N 0 2 430.551 4.439 40 0 IIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(C(C)C)c(OC)cc3C)s2)cc1 ZINC000224115896 557563370 /nfs/dbraw/zinc/56/33/70/557563370.db2.gz YDHJLQOLFWCUPC-UHFFFAOYSA-N 0 2 433.555 4.455 40 0 IIABLN CC(C)(O)CCc1c(O)c2c(=O)cc3c(c-2oc1-c1ccc(O)cc1O)C=CC(C)(C)O3 ZINC000013125764 562984825 /nfs/dbraw/zinc/98/48/25/562984825.db2.gz AFOKZNPZDXHDHD-UHFFFAOYSA-N 0 2 438.476 4.465 40 0 endogenous,in-man IIABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3cc(C)ccc3C)cc2)no1 ZINC000001904207 568919313 /nfs/dbraw/zinc/91/93/13/568919313.db2.gz BRBYCLKYYKQJSO-UHFFFAOYSA-N 0 2 443.525 4.198 40 0 IIABLN CCCc1nc(SC(=Cc2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)[O-])n[nH]1 ZINC000007342367 569218829 /nfs/dbraw/zinc/21/88/29/569218829.db2.gz LDMTYRAXMDASFM-CPNJWEJPSA-N 0 2 425.558 4.449 40 0 IIABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)cc1 ZINC000033388744 569243665 /nfs/dbraw/zinc/24/36/65/569243665.db2.gz MZDYDKRQYAKUTN-GXDHUFHOSA-N 0 2 432.217 4.106 40 0 IIABLN COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC ZINC000022530846 525314050 /nfs/dbraw/zinc/31/40/50/525314050.db2.gz ITKIRZYXEMNSOB-AWEZNQCLSA-N 0 2 446.550 4.057 40 0 IIABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(C)n1 ZINC000016283520 556596966 /nfs/dbraw/zinc/59/69/66/556596966.db2.gz MMYGCALNBJGMLS-UHFFFAOYSA-N 0 2 431.905 4.192 40 0 IIABLN Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000044846190 556669427 /nfs/dbraw/zinc/66/94/27/556669427.db2.gz SQPDIUDKWKVQRD-INIZCTEOSA-N 0 2 445.566 4.275 40 0 IIABLN CCOc1ccc2nc(NS(=O)(=O)c3ccc(Br)c(OC)c3)sc2c1 ZINC000072414472 556972394 /nfs/dbraw/zinc/97/23/94/556972394.db2.gz BEQYCEBXASJKGV-UHFFFAOYSA-N 0 2 443.344 4.267 40 0 IIABLN CC(C)c1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223780440 557512266 /nfs/dbraw/zinc/51/22/66/557512266.db2.gz LNMNUVKUGPYYNC-UHFFFAOYSA-N 0 2 444.578 4.481 40 0 IIABLN CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1NC(=O)C(C)C ZINC000224177389 557571313 /nfs/dbraw/zinc/57/13/13/557571313.db2.gz JFFDRFZWKKGBBS-UHFFFAOYSA-N 0 2 446.645 4.156 40 0 IIABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Cl)cc3Cl)s2)cc1 ZINC000225848650 557784888 /nfs/dbraw/zinc/78/48/88/557784888.db2.gz CSUWPRSAJJVMQH-UHFFFAOYSA-N 0 2 430.338 4.462 40 0 IIABLN CC1(C)Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)ccc2O1 ZINC000010298675 569222268 /nfs/dbraw/zinc/22/22/68/569222268.db2.gz VNLAJGRVMXKMEC-ZSOIEALJSA-N 0 2 431.275 4.373 40 0 IIABLN CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261363655 569315785 /nfs/dbraw/zinc/31/57/85/569315785.db2.gz VFVKCBCTSICSFM-HXUWFJFHSA-O 0 2 437.545 4.480 40 0 IIABLN