smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000408609125 231078231 /nfs/dbraw/zinc/07/82/31/231078231.db2.gz ODRQQPZCWPFRLH-IBGZPJMESA-N 0 2 388.414 3.329 40 0 GGABLN OC(c1cccs1)=C1[C@@H](c2cccs2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000004387922 204043030 /nfs/dbraw/zinc/04/30/30/204043030.db2.gz XMMPUZPGAPNETH-BREBYQMCSA-N 0 2 392.449 3.078 40 0 GGABLN O=C(Nc1ccc(F)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 ZINC000004544735 204051823 /nfs/dbraw/zinc/05/18/23/204051823.db2.gz CMYBQUFKCOIBNM-QAKOHHRESA-N 0 2 384.451 3.354 40 0 GGABLN O=C(Oc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccco1 ZINC000004553642 204052287 /nfs/dbraw/zinc/05/22/87/204052287.db2.gz DIVGLJMSDGOVKY-QFBVAWSSSA-N 0 2 383.787 3.464 40 0 GGABLN COc1cccc(CC(=O)N2CCC[C@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)c1 ZINC000012134250 204374697 /nfs/dbraw/zinc/37/46/97/204374697.db2.gz STVVFRJKTWOTGT-KRWDZBQOSA-N 0 2 394.475 3.009 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1OC ZINC000043194492 205082637 /nfs/dbraw/zinc/08/26/37/205082637.db2.gz FCIGECOVMRZWNM-UHFFFAOYSA-N 0 2 377.447 3.023 40 0 GGABLN CCc1nnc([N-]c2cc([C@H]3CCC[N@@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072360354 205334339 /nfs/dbraw/zinc/33/43/39/205334339.db2.gz GWPOSBZGDWNWAY-OAHLLOKOSA-N 0 2 384.513 3.013 40 0 GGABLN CCc1nnc([N-]c2cc([C@H]3CCC[N@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072360354 205334341 /nfs/dbraw/zinc/33/43/41/205334341.db2.gz GWPOSBZGDWNWAY-OAHLLOKOSA-N 0 2 384.513 3.013 40 0 GGABLN O=C(CCc1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2ncccn2)n1 ZINC000072378097 205340342 /nfs/dbraw/zinc/34/03/42/205340342.db2.gz UMFYZRSLEQAODV-SFHVURJKSA-N 0 2 392.438 3.446 40 0 GGABLN O=C(Cc1ccc(F)cc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377938 205340534 /nfs/dbraw/zinc/34/05/34/205340534.db2.gz UWFKQIYVWRSMCX-MRXNPFEDSA-N 0 2 392.438 3.098 40 0 GGABLN CCOc1ccc(NC(=O)CSc2nc(O)c(CCC(C)C)c(=O)[nH]2)cc1 ZINC000008964387 205800635 /nfs/dbraw/zinc/80/06/35/205800635.db2.gz HYYXSEUJVWGVFH-UHFFFAOYSA-N 0 2 391.493 3.194 40 0 GGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000223428939 206000443 /nfs/dbraw/zinc/00/04/43/206000443.db2.gz SVFYFRFBOUTKPF-UHFFFAOYSA-N 0 2 377.315 3.432 40 0 GGABLN Cc1ccc(C(=O)NC(=C(O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000026771195 206003790 /nfs/dbraw/zinc/00/37/90/206003790.db2.gz CKGAEGUELVQSTF-JOCHJYFZSA-N 0 2 393.464 3.408 40 0 GGABLN CCSc1nnc(NS(=O)(=O)Cc2cccc(Br)c2)s1 ZINC000224216959 206017066 /nfs/dbraw/zinc/01/70/66/206017066.db2.gz RUKGDNVZPXFIDY-UHFFFAOYSA-N 0 2 394.341 3.355 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1F ZINC000224798388 206027980 /nfs/dbraw/zinc/02/79/80/206027980.db2.gz KRUHUJUXGADISS-UHFFFAOYSA-N 0 2 379.438 3.462 40 0 GGABLN Cc1noc(C)c1S(=O)(=O)Nc1c(C)nn(Cc2ccccc2F)c1C ZINC000028233505 206036113 /nfs/dbraw/zinc/03/61/13/206036113.db2.gz DSZKKITUKAFYLQ-UHFFFAOYSA-N 0 2 378.429 3.093 40 0 GGABLN Cc1noc(C)c1S(=O)(=O)Nc1cnn(Cc2cccc3ccccc32)c1 ZINC000028233460 206036448 /nfs/dbraw/zinc/03/64/48/206036448.db2.gz QCKBRTBSJUHQLE-UHFFFAOYSA-N 0 2 382.445 3.490 40 0 GGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(Cl)cc1Cl ZINC000225877889 206082802 /nfs/dbraw/zinc/08/28/02/206082802.db2.gz LYZINSFMCQJHNX-UHFFFAOYSA-N 0 2 380.278 3.382 40 0 GGABLN Cc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C ZINC000032609816 206091289 /nfs/dbraw/zinc/09/12/89/206091289.db2.gz MKXKLUBJVJCYRF-UHFFFAOYSA-N 0 2 381.523 3.252 40 0 GGABLN CCCC[C@@H]1Oc2ccc(S(=O)(=O)Nc3cnn(C(C)C)c3)cc2NC1=O ZINC000252491830 206140897 /nfs/dbraw/zinc/14/08/97/206140897.db2.gz LVRGPHOPPKOYJP-KRWDZBQOSA-N 0 2 392.481 3.155 40 0 GGABLN O=S(=O)(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1cccs1 ZINC000002774889 206212213 /nfs/dbraw/zinc/21/22/13/206212213.db2.gz NTIRSCGZUAAYMN-UHFFFAOYSA-N 0 2 389.289 3.496 40 0 GGABLN CCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000005917637 206217273 /nfs/dbraw/zinc/21/72/73/206217273.db2.gz IGDJMCVPYUSFRE-UHFFFAOYSA-N 0 2 376.482 3.269 40 0 GGABLN C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C[C@@H](C)O1 ZINC000005602046 136195037 /nfs/dbraw/zinc/19/50/37/136195037.db2.gz KESGTFLCJZSQQN-HUUCEWRRSA-N 0 2 398.488 3.044 40 0 GGABLN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409097477 534226242 /nfs/dbraw/zinc/22/62/42/534226242.db2.gz MIXDUNHRRZVLHB-XREMMQICSA-N 0 2 376.217 3.297 40 0 GGABLN COc1ccc2c(c1)C(C[C@H]1CN(C(=O)C3CCC3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590478 560083532 /nfs/dbraw/zinc/08/35/32/560083532.db2.gz RNEPRWNUEUZRSL-ROUUACIJSA-N 0 2 398.503 3.170 40 0 biogenic,in-vitro GGABLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000005861585 564219737 /nfs/dbraw/zinc/21/97/37/564219737.db2.gz CCEJGKYSMMAGKJ-NTEUORMPSA-N 0 2 389.180 3.255 40 0 GGABLN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)s1 ZINC000009168861 564253382 /nfs/dbraw/zinc/25/33/82/564253382.db2.gz XSQOFXZMMKDQCQ-UHFFFAOYSA-N 0 2 380.491 3.468 40 0 GGABLN C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(Cl)c2Cl)C1=O ZINC000014819376 564283498 /nfs/dbraw/zinc/28/34/98/564283498.db2.gz QDYLFKDIGJYJBH-QGZVFWFLSA-N 0 2 378.215 3.105 40 0 GGABLN COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1OC(F)(F)F ZINC000015423742 564287557 /nfs/dbraw/zinc/28/75/57/564287557.db2.gz YDDXQWWLAZXVMK-UHFFFAOYSA-N 0 2 381.353 3.234 40 0 GGABLN COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1SC(N2CCCC2)=NC1=O ZINC000022195224 564314990 /nfs/dbraw/zinc/31/49/90/564314990.db2.gz MVYKSZCAZHJOQV-CQSZACIVSA-N 0 2 381.885 3.079 40 0 GGABLN COc1cc(Cl)c(C)cc1NC(=O)CC1SC(N2CCCC2)=NC1=O ZINC000022195224 564314993 /nfs/dbraw/zinc/31/49/93/564314993.db2.gz MVYKSZCAZHJOQV-CQSZACIVSA-N 0 2 381.885 3.079 40 0 GGABLN O=S(=O)(Nc1cccc(-c2nnc3n2CCC3)c1)c1ccc(Cl)s1 ZINC000025464000 564338830 /nfs/dbraw/zinc/33/88/30/564338830.db2.gz MYXQJPNXNJOXAK-UHFFFAOYSA-N 0 2 380.882 3.407 40 0 GGABLN Cc1noc(C)c1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000121211965 564360050 /nfs/dbraw/zinc/36/00/50/564360050.db2.gz ZFOPNSYKPBYTSQ-UHFFFAOYSA-N 0 2 382.492 3.236 40 0 GGABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1 ZINC000222885701 565905600 /nfs/dbraw/zinc/90/56/00/565905600.db2.gz SRIKXTPTBVAJAX-UHFFFAOYSA-N 0 2 386.524 3.045 40 0 GGABLN CSc1ccccc1NS(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000223348368 565908487 /nfs/dbraw/zinc/90/84/87/565908487.db2.gz LSQRFKXRJIVTHV-UHFFFAOYSA-N 0 2 384.866 3.308 40 0 GGABLN COc1ccc(F)cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1 ZINC000225308534 565913886 /nfs/dbraw/zinc/91/38/86/565913886.db2.gz VSZKWZWMLZIVFR-UHFFFAOYSA-N 0 2 377.488 3.235 40 0 GGABLN CCc1c(C)nc2cc(C3CCN(C(=O)c4cc(C5CC5)on4)CC3)[nH]n2c1=O ZINC000100137553 570266874 /nfs/dbraw/zinc/26/68/74/570266874.db2.gz JCPBYQHMUSUFMA-UHFFFAOYSA-N 0 2 395.463 3.191 40 0 GGABLN Cc1ccc(CC(=O)N[C@@H](C)c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)cc1 ZINC000100769378 570277263 /nfs/dbraw/zinc/27/72/63/570277263.db2.gz XIJBXTVZXPQTNR-HNNXBMFYSA-N 0 2 394.475 3.057 40 0 GGABLN O=C(C1=NNC(=C(O)c2ccc(Cl)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100921466 570279189 /nfs/dbraw/zinc/27/91/89/570279189.db2.gz QHVWGOPVXGYDST-SQUXUUBPSA-N 0 2 384.863 3.205 40 0 GGABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3)c2C)cc1 ZINC000014223498 570297752 /nfs/dbraw/zinc/29/77/52/570297752.db2.gz IIARCSGUJLUGJQ-UHFFFAOYSA-N 0 2 398.488 3.307 40 0 GGABLN Cc1ccc(C(O)=CCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1C ZINC000014372383 570309627 /nfs/dbraw/zinc/30/96/27/570309627.db2.gz PRKFRHUMGXVCDJ-UHFFFAOYSA-N 0 2 383.473 3.223 40 0 GGABLN Cc1csc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)n1 ZINC000223266291 570454723 /nfs/dbraw/zinc/45/47/23/570454723.db2.gz ZCEBLDNGOHDSCB-UHFFFAOYSA-N 0 2 399.497 3.455 40 0 GGABLN CCn1c2ccc(S(=O)(=O)Nc3cc(-c4ccccc4C)n[nH]3)cc2oc1=O ZINC000223351377 570460854 /nfs/dbraw/zinc/46/08/54/570460854.db2.gz CWTOKMRRSOVXOS-UHFFFAOYSA-N 0 2 398.444 3.114 40 0 GGABLN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCN1CCCc3ccccc31)c2=O ZINC000012415772 570669850 /nfs/dbraw/zinc/66/98/50/570669850.db2.gz WILHUWAGNXNANB-UHFFFAOYSA-N 0 2 395.484 3.298 40 0 GGABLN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C(N)=O)cc2)c1=O ZINC000100573282 570709088 /nfs/dbraw/zinc/70/90/88/570709088.db2.gz UZFBXDFYGRMFFG-UHFFFAOYSA-N 0 2 393.443 3.249 40 0 GGABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365978 570789186 /nfs/dbraw/zinc/78/91/86/570789186.db2.gz WRGODEHCIZOQLW-QGZVFWFLSA-O 0 2 395.464 3.309 40 0 GGABLN CCc1ccc(NC(=O)CSc2nc(O)c(CCC(C)C)c(=O)[nH]2)cc1 ZINC000013453877 570847665 /nfs/dbraw/zinc/84/76/65/570847665.db2.gz IIWOIMCOWUKNKO-UHFFFAOYSA-N 0 2 375.494 3.357 40 0 GGABLN O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)Nc1ccc(F)cc1 ZINC000013453930 570847729 /nfs/dbraw/zinc/84/77/29/570847729.db2.gz FNMFRZWCWKSMRU-UHFFFAOYSA-N 0 2 377.441 3.393 40 0 GGABLN CCn1c(=O)c2ccc(C(=O)NCCOc3c(C)cccc3C)cc2[nH]c1=S ZINC000102792023 570863782 /nfs/dbraw/zinc/86/37/82/570863782.db2.gz LUHGZTMUOYNWCT-UHFFFAOYSA-N 0 2 397.500 3.131 40 0 GGABLN COc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000016777214 570932916 /nfs/dbraw/zinc/93/29/16/570932916.db2.gz PVUBHJCXYZQMBX-UHFFFAOYSA-N 0 2 382.445 3.292 40 0 GGABLN Cc1cc(=O)n2nc(CC(=O)Nc3ccccc3Oc3ccc(F)cc3)[nH]c2n1 ZINC000019117393 570957111 /nfs/dbraw/zinc/95/71/11/570957111.db2.gz QWRFFXLOZJATSV-UHFFFAOYSA-N 0 2 393.378 3.251 40 0 GGABLN CN1CCCc2ccc(NC(=O)c3[nH]cnc3C(=O)Nc3ccc(F)cc3)cc21 ZINC000019718188 571041202 /nfs/dbraw/zinc/04/12/02/571041202.db2.gz HDZADZRNVSZPPC-UHFFFAOYSA-N 0 2 393.422 3.436 40 0 GGABLN CN1CCCc2ccc(NC(=O)c3nc[nH]c3C(=O)Nc3ccc(F)cc3)cc21 ZINC000019718188 571041203 /nfs/dbraw/zinc/04/12/03/571041203.db2.gz HDZADZRNVSZPPC-UHFFFAOYSA-N 0 2 393.422 3.436 40 0 GGABLN Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)c1 ZINC000006965016 1398577891 /nfs/dbraw/zinc/57/78/91/1398577891.db2.gz YZSQXWILSJIKCE-LDADJPATSA-N 0 2 386.411 3.156 40 0 GGABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1 ZINC000006970133 1398579132 /nfs/dbraw/zinc/57/91/32/1398579132.db2.gz IXNHLERGAFZHNR-MHWRWJLKSA-N 0 2 377.331 3.147 40 0 GGABLN O=c1nc(CSc2nnc(-c3ccncc3)n2C2CC2)[nH]c2ccsc21 ZINC000008156268 1398809117 /nfs/dbraw/zinc/80/91/17/1398809117.db2.gz BIQIKYLOXGICEV-UHFFFAOYSA-N 0 2 382.474 3.265 40 0 GGABLN O=S(=O)(Nc1nnc(-c2ccncc2)s1)c1ccc(Br)cc1 ZINC000028225520 1400140863 /nfs/dbraw/zinc/14/08/63/1400140863.db2.gz WIYHDTQVJJEHSV-UHFFFAOYSA-N 0 2 397.279 3.163 40 0 GGABLN CC[C@@H](C)[C@H]1C[N@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872663 953685431 /nfs/dbraw/zinc/68/54/31/953685431.db2.gz UFZKJBNBQJQUGW-IIBYNOLFSA-N 0 2 395.503 3.461 40 0 GGABLN CC[C@@H](C)[C@H]1C[N@@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872663 953685436 /nfs/dbraw/zinc/68/54/36/953685436.db2.gz UFZKJBNBQJQUGW-IIBYNOLFSA-N 0 2 395.503 3.461 40 0 GGABLN COc1ccc2nc(COc3ccc(C[C@H]4SC(=O)NC4=O)cc3)n(C)c2c1 ZINC000001481958 206384687 /nfs/dbraw/zinc/38/46/87/206384687.db2.gz XMSXOLDPMGMWTH-QGZVFWFLSA-N 0 2 397.456 3.055 40 0 investigational GGABLN CCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000014097528 207010870 /nfs/dbraw/zinc/01/08/70/207010870.db2.gz VRNWCYUGUQTQEX-UHFFFAOYSA-N 0 2 377.846 3.074 40 0 GGABLN Cc1cc2nc(C[C@H](NC(=O)C3CCCC3)c3ccc(F)cc3)cc(=O)n2[nH]1 ZINC000019129838 207104248 /nfs/dbraw/zinc/10/42/48/207104248.db2.gz ALWINTGRZWBPEL-SFHVURJKSA-N 0 2 382.439 3.473 40 0 GGABLN COc1ccc([C@@H](Cc2cc(=O)n3[nH]c(C)cc3n2)NC(=O)C(C)(C)C)cc1 ZINC000019129932 207105218 /nfs/dbraw/zinc/10/52/18/207105218.db2.gz SFAAQAYHAILEEB-QGZVFWFLSA-N 0 2 382.464 3.198 40 0 GGABLN COc1ccc(OC)c(COc2ccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2)c1 ZINC000408983791 532965113 /nfs/dbraw/zinc/96/51/13/532965113.db2.gz CPEVAONSZCGXCD-FUHWJXTLSA-N 0 2 375.446 3.071 40 0 GGABLN CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)c3cccnc3)nc(C)n2)s1 ZINC000072360258 208002612 /nfs/dbraw/zinc/00/26/12/208002612.db2.gz GUCSGLHBVPQHSB-OAHLLOKOSA-N 0 2 395.492 3.315 40 0 GGABLN O=C(COc1ccccc1)N1CCC[C@@H]1c1cccc(Nc2nncs2)n1 ZINC000072375193 208007265 /nfs/dbraw/zinc/00/72/65/208007265.db2.gz DPYHMIAFIOUMIG-MRXNPFEDSA-N 0 2 381.461 3.419 40 0 GGABLN CC(C)(C)OC(=O)N1CCC[C@H](Cc2cc(Nc3nncs3)ncn2)C1 ZINC000072383457 208011091 /nfs/dbraw/zinc/01/10/91/208011091.db2.gz HGVBYYDHYMJXNP-GFCCVEGCSA-N 0 2 376.486 3.261 40 0 GGABLN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1Cl ZINC000007986839 208725592 /nfs/dbraw/zinc/72/55/92/208725592.db2.gz GSAOMKXLFYUEEX-UHFFFAOYSA-N 0 2 378.679 3.254 40 0 GGABLN C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C[C@H](C)O1 ZINC000005602043 136194932 /nfs/dbraw/zinc/19/49/32/136194932.db2.gz KESGTFLCJZSQQN-GJZGRUSLSA-N 0 2 398.488 3.044 40 0 GGABLN C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C[C@H](C)O1 ZINC000012639703 136200555 /nfs/dbraw/zinc/20/05/55/136200555.db2.gz KESGTFLCJZSQQN-GASCZTMLSA-N 0 2 398.488 3.044 40 0 GGABLN COC(=O)c1c(NS(=O)(=O)c2ccc(F)c(OC)c2)sc2c1CCCC2 ZINC000408681240 533700262 /nfs/dbraw/zinc/70/02/62/533700262.db2.gz QNXVBRMJMJBXRX-UHFFFAOYSA-N 0 2 399.465 3.362 40 0 GGABLN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000008935668 564251779 /nfs/dbraw/zinc/25/17/79/564251779.db2.gz VMWLCKUETVHJTL-LBPRGKRZSA-N 0 2 384.299 3.118 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000008935668 564251782 /nfs/dbraw/zinc/25/17/82/564251782.db2.gz VMWLCKUETVHJTL-LBPRGKRZSA-N 0 2 384.299 3.118 40 0 GGABLN Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)C3CCC3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590546 560083507 /nfs/dbraw/zinc/08/35/07/560083507.db2.gz KVDVJZUKMBDDAQ-OALUTQOASA-N 0 2 382.504 3.470 40 0 biogenic,in-vitro GGABLN OC(c1cccs1)=C1[C@H](c2cccs2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000004387923 564202918 /nfs/dbraw/zinc/20/29/18/564202918.db2.gz XMMPUZPGAPNETH-NRUUGDAUSA-N 0 2 392.449 3.078 40 0 GGABLN O=C(C[C@@H]1C(=O)Nc2ccccc2[S@@]1=O)Nc1cc(Cl)ccc1Cl ZINC000005721947 564218462 /nfs/dbraw/zinc/21/84/62/564218462.db2.gz JOYSVACVDYUTMT-JBEBIEQOSA-N 0 2 383.256 3.451 40 0 GGABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(C)=O ZINC000007505239 564238221 /nfs/dbraw/zinc/23/82/21/564238221.db2.gz VEWFHUPOZNQHGX-UHFFFAOYSA-N 0 2 384.251 3.461 40 0 GGABLN O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009702 564255046 /nfs/dbraw/zinc/25/50/46/564255046.db2.gz WKFNPXCSDLLYKI-JGGQBBKZSA-N 0 2 376.503 3.467 40 0 GGABLN COC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000010112214 564256471 /nfs/dbraw/zinc/25/64/71/564256471.db2.gz XJICGVRYGGLJPK-UHFFFAOYSA-N 0 2 376.253 3.098 40 0 GGABLN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1 ZINC000022357487 564316566 /nfs/dbraw/zinc/31/65/66/564316566.db2.gz ALFLCMLURRZVSO-GFCCVEGCSA-N 0 2 384.299 3.118 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccccc2Br)S1 ZINC000022357487 564316570 /nfs/dbraw/zinc/31/65/70/564316570.db2.gz ALFLCMLURRZVSO-GFCCVEGCSA-N 0 2 384.299 3.118 40 0 GGABLN Cc1ccc(NC(=O)c2ccc3[nH]nnc3c2)cc1I ZINC000022744526 564319522 /nfs/dbraw/zinc/31/95/22/564319522.db2.gz DQSJNZQRFDAUGP-UHFFFAOYSA-N 0 2 378.173 3.123 40 0 GGABLN Cc1ccc(O)c(S(=O)(=O)Nc2ccc([S@@](=O)C(F)(F)F)cc2)c1 ZINC000079001698 564865802 /nfs/dbraw/zinc/86/58/02/564865802.db2.gz DLTZQSYXSZBXHA-QHCPKHFHSA-N 0 2 379.381 3.129 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1F ZINC000223216397 565907176 /nfs/dbraw/zinc/90/71/76/565907176.db2.gz YQNSADSOLHWIEO-UHFFFAOYSA-N 0 2 377.488 3.235 40 0 GGABLN CCSc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1 ZINC000223366076 565908973 /nfs/dbraw/zinc/90/89/73/565908973.db2.gz DXGLHXJNEXLCBM-UHFFFAOYSA-N 0 2 394.341 3.355 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(C)cc3)s2)cc1 ZINC000224606536 565911359 /nfs/dbraw/zinc/91/13/59/565911359.db2.gz AIOMHXXBVVLCAG-UHFFFAOYSA-N 0 2 375.475 3.464 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c1 ZINC000225700705 565916300 /nfs/dbraw/zinc/91/63/00/565916300.db2.gz FUVXSRSVEGKBTE-UHFFFAOYSA-N 0 2 389.524 3.104 40 0 GGABLN O=C(c1ccccc1)N1NC(c2ccccc2)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000102970589 570293754 /nfs/dbraw/zinc/29/37/54/570293754.db2.gz SQGCRBFITJUIPX-PZJWPPBQSA-N 0 2 395.418 3.105 40 0 GGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 ZINC000004884877 570354891 /nfs/dbraw/zinc/35/48/91/570354891.db2.gz PHTQKXZLEQUSJH-UHFFFAOYSA-N 0 2 377.466 3.108 40 0 GGABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1nc(C)c(C(=O)N(C)C)s1 ZINC000223263183 570454140 /nfs/dbraw/zinc/45/41/40/570454140.db2.gz AOKSONVJBUJOAB-UHFFFAOYSA-N 0 2 397.522 3.086 40 0 GGABLN O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3nccs3)ccc21 ZINC000223266197 570454753 /nfs/dbraw/zinc/45/47/53/570454753.db2.gz PRASAFXXNLRIHN-UHFFFAOYSA-N 0 2 385.470 3.147 40 0 GGABLN CC(=O)N(C)c1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1 ZINC000223274238 570455175 /nfs/dbraw/zinc/45/51/75/570455175.db2.gz HTMDHCFBVNDSRW-UHFFFAOYSA-N 0 2 384.461 3.169 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(F)ccc3OC)s2)cc1 ZINC000224332007 570509367 /nfs/dbraw/zinc/50/93/67/570509367.db2.gz FEHIVMAAAZRGJU-UHFFFAOYSA-N 0 2 395.437 3.162 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1 ZINC000224372663 570511180 /nfs/dbraw/zinc/51/11/80/570511180.db2.gz DUUJSOSXZKACON-UHFFFAOYSA-N 0 2 391.474 3.332 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(F)c3)s2)cc1 ZINC000224686488 570524691 /nfs/dbraw/zinc/52/46/91/570524691.db2.gz FKOPAPPXBFTZFC-UHFFFAOYSA-N 0 2 395.437 3.162 40 0 GGABLN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)Nc2c1c(=O)[nH]n2-c1ccccc1 ZINC000008570096 570534989 /nfs/dbraw/zinc/53/49/89/570534989.db2.gz RGPXTWRSISQBFR-AWEZNQCLSA-N 0 2 382.807 3.296 40 0 GGABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c1C ZINC000059453922 570654221 /nfs/dbraw/zinc/65/42/21/570654221.db2.gz LMJDASRYIIMVGS-UHFFFAOYSA-N 0 2 397.474 3.211 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2N2CCCCC2)c1 ZINC000007056757 570775039 /nfs/dbraw/zinc/77/50/39/570775039.db2.gz DHIOVHJRKQYTNN-UHFFFAOYSA-N 0 2 376.478 3.495 40 0 GGABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)cc3)C2=O)cc1OC ZINC000006942212 1398575687 /nfs/dbraw/zinc/57/56/87/1398575687.db2.gz KEFDOIFWYPIWAR-SFQUDFHCSA-N 0 2 394.427 3.459 40 0 GGABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3C)C2=O)cc1OC ZINC000006942226 1398576131 /nfs/dbraw/zinc/57/61/31/1398576131.db2.gz NEPVICIZJDSNBB-SFQUDFHCSA-N 0 2 394.427 3.459 40 0 GGABLN Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1C ZINC000006966769 1398577795 /nfs/dbraw/zinc/57/77/95/1398577795.db2.gz GZKRCWXDWSTNFX-XDHOZWIPSA-N 0 2 386.411 3.156 40 0 GGABLN Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccccc1 ZINC000006962160 1398578177 /nfs/dbraw/zinc/57/81/77/1398578177.db2.gz FDRPVGGBQNATLU-UNOMPAQXSA-N 0 2 386.411 3.156 40 0 GGABLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000008278252 1398819246 /nfs/dbraw/zinc/81/92/46/1398819246.db2.gz HVVMDGHRJLPRST-UKTHLTGXSA-N 0 2 385.763 3.223 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(C)cc3)c2)cc1OC ZINC000014230268 1399094282 /nfs/dbraw/zinc/09/42/82/1399094282.db2.gz MNAPTPHZAFTDJJ-UHFFFAOYSA-N 0 2 387.461 3.058 40 0 GGABLN CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000029433568 1400298597 /nfs/dbraw/zinc/29/85/97/1400298597.db2.gz SKOIIAHVFWFVJK-UHFFFAOYSA-N 0 2 384.404 3.374 40 0 GGABLN Cc1c(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cnn1-c1cccc(C)c1 ZINC000029602948 1400321111 /nfs/dbraw/zinc/32/11/11/1400321111.db2.gz PAVNNHDPIDMLHK-UHFFFAOYSA-N 0 2 393.472 3.059 40 0 GGABLN COCCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000409142401 231171243 /nfs/dbraw/zinc/17/12/43/231171243.db2.gz LCYFTVMTPGVZCB-UXBLZVDNSA-N 0 2 392.658 3.491 40 0 GGABLN Cc1noc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257261528 212011748 /nfs/dbraw/zinc/01/17/48/212011748.db2.gz LHSLYBOYPRSOQA-IBGZPJMESA-N 0 2 379.416 3.317 40 0 GGABLN Cc1noc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257261528 212011751 /nfs/dbraw/zinc/01/17/51/212011751.db2.gz LHSLYBOYPRSOQA-IBGZPJMESA-N 0 2 379.416 3.317 40 0 GGABLN CCn1c2cc(C)c(S(=O)(=O)Nc3nc4c(s3)CCCC4)cc2oc1=O ZINC000223360057 211831315 /nfs/dbraw/zinc/83/13/15/211831315.db2.gz XSAYXINDOGUUBU-UHFFFAOYSA-N 0 2 393.490 3.059 40 0 GGABLN COc1ccc(OC)c(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1 ZINC000022957402 211782855 /nfs/dbraw/zinc/78/28/55/211782855.db2.gz BOEHEWRYAAWBSK-UHFFFAOYSA-N 0 2 377.340 3.403 40 0 GGABLN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006318035 211625324 /nfs/dbraw/zinc/62/53/24/211625324.db2.gz PJAQVSAWJCSPJY-UHFFFAOYSA-N 0 2 375.269 3.270 40 0 GGABLN OC(c1cccs1)=C1[C@@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000004387909 211541831 /nfs/dbraw/zinc/54/18/31/211541831.db2.gz ZQBQEESSCRTKOY-JMSVASOKSA-N 0 2 386.420 3.017 40 0 GGABLN O=C(c1ccc(F)cc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377525 211106137 /nfs/dbraw/zinc/10/61/37/211106137.db2.gz NXQBVSKWOHURMC-OAHLLOKOSA-N 0 2 378.411 3.169 40 0 GGABLN O=C(CCc1ccccc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377694 211106002 /nfs/dbraw/zinc/10/60/02/211106002.db2.gz FXUMCMCOVMJZOW-SFHVURJKSA-N 0 2 388.475 3.349 40 0 GGABLN COc1ccc(OC)c(COc2ccc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)c1 ZINC000408983792 532965335 /nfs/dbraw/zinc/96/53/35/532965335.db2.gz CPEVAONSZCGXCD-SJLPKXTDSA-N 0 2 375.446 3.071 40 0 GGABLN CCOc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1 ZINC000408622872 528589502 /nfs/dbraw/zinc/58/95/02/528589502.db2.gz WNYCTMGDGRVOED-UHFFFAOYSA-N 0 2 381.475 3.223 40 0 GGABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)CC(C)C)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289590 560032204 /nfs/dbraw/zinc/03/22/04/560032204.db2.gz VXXRVINVYYKRET-GJZGRUSLSA-N 0 2 387.480 3.100 40 0 biogenic,in-vitro GGABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)C(C)(C)C)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289605 560032311 /nfs/dbraw/zinc/03/23/11/560032311.db2.gz WKJOEEXKGBFLPT-KBPBESRZSA-N 0 2 387.480 3.100 40 0 biogenic,in-vitro GGABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)s1 ZINC000004035961 564199961 /nfs/dbraw/zinc/19/99/61/564199961.db2.gz SODVPBKZJSLVMP-UHFFFAOYSA-N 0 2 394.503 3.215 40 0 GGABLN OC(c1cccs1)=C1[C@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000004387910 564203545 /nfs/dbraw/zinc/20/35/45/564203545.db2.gz ZQBQEESSCRTKOY-XUJVJEKNSA-N 0 2 386.420 3.017 40 0 GGABLN O=C(C[C@H]1C(=O)Nc2ccccc2[S@@]1=O)Nc1cc(Cl)ccc1Cl ZINC000005721946 564218553 /nfs/dbraw/zinc/21/85/53/564218553.db2.gz JOYSVACVDYUTMT-LFPIHBKWSA-N 0 2 383.256 3.451 40 0 GGABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)cc3)C2=O)c1 ZINC000005747825 564218569 /nfs/dbraw/zinc/21/85/69/564218569.db2.gz JQQISPMYYXXJRB-XNTDXEJSSA-N 0 2 385.217 3.424 40 0 GGABLN O=C(C[C@H]1C(=O)Nc2ccccc2[S@]1=O)Nc1cc(Cl)ccc1Cl ZINC000005721941 564218602 /nfs/dbraw/zinc/21/86/02/564218602.db2.gz JOYSVACVDYUTMT-BSEYFRJRSA-N 0 2 383.256 3.451 40 0 GGABLN O=C(C[C@@H]1C(=O)Nc2ccccc2[S@]1=O)Nc1cc(Cl)ccc1Cl ZINC000005721943 564218930 /nfs/dbraw/zinc/21/89/30/564218930.db2.gz JOYSVACVDYUTMT-SHACYNPGSA-N 0 2 383.256 3.451 40 0 GGABLN Cc1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cn3)cs2)no1 ZINC000006681822 564227349 /nfs/dbraw/zinc/22/73/49/564227349.db2.gz KTPBCKNFKHZPJT-UHFFFAOYSA-N 0 2 398.853 3.146 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3Cl)n2)cc1 ZINC000014225635 564280495 /nfs/dbraw/zinc/28/04/95/564280495.db2.gz KWTYQQPRTSTACV-UHFFFAOYSA-N 0 2 377.853 3.394 40 0 GGABLN COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3cccs3)c2C)c1 ZINC000014234382 564280791 /nfs/dbraw/zinc/28/07/91/564280791.db2.gz ZGBTWRZLSWJZMN-UHFFFAOYSA-N 0 2 377.491 3.419 40 0 GGABLN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000022195122 564314878 /nfs/dbraw/zinc/31/48/78/564314878.db2.gz TZXWYSOALUJYPY-CQSZACIVSA-N 0 2 383.901 3.325 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000022195122 564314881 /nfs/dbraw/zinc/31/48/81/564314881.db2.gz TZXWYSOALUJYPY-CQSZACIVSA-N 0 2 383.901 3.325 40 0 GGABLN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccccc2Br)S1 ZINC000022357489 564316669 /nfs/dbraw/zinc/31/66/69/564316669.db2.gz ALFLCMLURRZVSO-LBPRGKRZSA-N 0 2 384.299 3.118 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccccc2Br)S1 ZINC000022357489 564316670 /nfs/dbraw/zinc/31/66/70/564316670.db2.gz ALFLCMLURRZVSO-LBPRGKRZSA-N 0 2 384.299 3.118 40 0 GGABLN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccccc2s1 ZINC000028248265 564361627 /nfs/dbraw/zinc/36/16/27/564361627.db2.gz MAVLYCBQAUVGOP-UHFFFAOYSA-N 0 2 377.447 3.064 40 0 GGABLN Cn1cnnc1Sc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000029654804 564371729 /nfs/dbraw/zinc/37/17/29/564371729.db2.gz MGDOVXGHBKNTJL-UHFFFAOYSA-N 0 2 382.417 3.045 40 0 GGABLN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCCC1 ZINC000032031842 564395449 /nfs/dbraw/zinc/39/54/49/564395449.db2.gz CRFYYEFSZHNRFJ-UHFFFAOYSA-N 0 2 378.519 3.494 40 0 GGABLN COc1cc(Br)ccc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000041095728 564429168 /nfs/dbraw/zinc/42/91/68/564429168.db2.gz JTCVGUSLMWHSAF-UHFFFAOYSA-N 0 2 377.647 3.307 40 0 GGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000223429025 565908803 /nfs/dbraw/zinc/90/88/03/565908803.db2.gz KRWOLEZTKWHSGR-UHFFFAOYSA-N 0 2 377.315 3.432 40 0 GGABLN CCOC(=O)c1cc(NS(=O)(=O)c2cc(F)ccc2OC)ccc1Cl ZINC000223692997 565909030 /nfs/dbraw/zinc/90/90/30/565909030.db2.gz GERAALTUPOOUTL-UHFFFAOYSA-N 0 2 387.816 3.465 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)c1 ZINC000225356535 565913449 /nfs/dbraw/zinc/91/34/49/565913449.db2.gz WQUCSWURDXGRKK-UHFFFAOYSA-N 0 2 377.447 3.023 40 0 GGABLN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000022626796 570372154 /nfs/dbraw/zinc/37/21/54/570372154.db2.gz KBGHXNMBHPWURM-IQMDTDKHSA-N 0 2 394.447 3.282 40 0 GGABLN O=C(CSc1nc(=O)[nH]c(Cc2ccc(Cl)cc2)n1)Nc1ccccc1 ZINC000027643418 570437738 /nfs/dbraw/zinc/43/77/38/570437738.db2.gz ZKBFUQZSTAJBPT-UHFFFAOYSA-N 0 2 386.864 3.140 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1OC ZINC000223069556 570441712 /nfs/dbraw/zinc/44/17/12/570441712.db2.gz XBWZYARZSCKYDO-UHFFFAOYSA-N 0 2 391.474 3.332 40 0 GGABLN O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1nc2c(s1)CCCC2 ZINC000027816472 570443825 /nfs/dbraw/zinc/44/38/25/570443825.db2.gz CDXAADABPQVWIE-UHFFFAOYSA-N 0 2 399.501 3.310 40 0 GGABLN CCn1c2cc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3OC)cc2oc1=O ZINC000223364844 570461710 /nfs/dbraw/zinc/46/17/10/570461710.db2.gz VIGHPIOMCVNCID-UHFFFAOYSA-N 0 2 396.852 3.386 40 0 GGABLN COC(=O)/C=C/c1cc(S(=O)(=O)Nc2ccc3ccccc3n2)ccc1OC ZINC000030952750 570501858 /nfs/dbraw/zinc/50/18/58/570501858.db2.gz OSLZBXPBUXRHJD-XYOKQWHBSA-N 0 2 398.440 3.230 40 0 GGABLN CCOc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 ZINC000225824568 570622003 /nfs/dbraw/zinc/62/20/03/570622003.db2.gz GYOJXHYMCAAFFU-UHFFFAOYSA-N 0 2 391.474 3.413 40 0 GGABLN Cc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccccc1 ZINC000032610193 570690630 /nfs/dbraw/zinc/69/06/30/570690630.db2.gz LUPYFZWLBKOCRC-UHFFFAOYSA-N 0 2 375.425 3.476 40 0 GGABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365977 570789111 /nfs/dbraw/zinc/78/91/11/570789111.db2.gz WRGODEHCIZOQLW-KRWDZBQOSA-O 0 2 395.464 3.309 40 0 GGABLN CCOc1ccc2nc(SCC(=O)NC(=O)c3ccccc3OC)[nH]c2c1 ZINC000007133525 570804031 /nfs/dbraw/zinc/80/40/31/570804031.db2.gz UKASEESEXRCYRE-UHFFFAOYSA-N 0 2 385.445 3.019 40 0 GGABLN CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000006935552 1398575611 /nfs/dbraw/zinc/57/56/11/1398575611.db2.gz TUEXHMBNVCUTTG-LDADJPATSA-N 0 2 387.395 3.300 40 0 GGABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1 ZINC000007096166 1398597776 /nfs/dbraw/zinc/59/77/76/1398597776.db2.gz OZCZTOQFJIWCCP-LFIBNONCSA-N 0 2 391.408 3.492 40 0 GGABLN C[C@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc2O1 ZINC000010298733 1398885390 /nfs/dbraw/zinc/88/53/90/1398885390.db2.gz ASDAZMQRDQIQBY-OKHBPPCESA-N 0 2 382.803 3.330 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nc3c(ccc(C)c3C)s2)cc1OC ZINC000028221495 1400141064 /nfs/dbraw/zinc/14/10/64/1400141064.db2.gz FGPSVQJXNKPUBQ-UHFFFAOYSA-N 0 2 378.475 3.153 40 0 GGABLN COc1cc2ccccc2cc1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000030031592 1400401931 /nfs/dbraw/zinc/40/19/31/1400401931.db2.gz DMAMUXPWNUJENZ-UHFFFAOYSA-N 0 2 379.441 3.419 40 0 GGABLN O=C([O-])COCCN1CC[NH+]([C@@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000065739217 1408721938 /nfs/dbraw/zinc/72/19/38/1408721938.db2.gz KIDBOSZFDKRHNX-NRFANRHFSA-N 0 2 388.895 3.148 40 0 in-vitro GGABLN CC[C@H](C)[C@H]1C[N@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872661 953686022 /nfs/dbraw/zinc/68/60/22/953686022.db2.gz UFZKJBNBQJQUGW-HRAATJIYSA-N 0 2 395.503 3.461 40 0 GGABLN CC[C@H](C)[C@H]1C[N@@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872661 953686030 /nfs/dbraw/zinc/68/60/30/953686030.db2.gz UFZKJBNBQJQUGW-HRAATJIYSA-N 0 2 395.503 3.461 40 0 GGABLN O=C([O-])c1ccc(C[NH+]2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000455634588 974150597 /nfs/dbraw/zinc/15/05/97/974150597.db2.gz WNOVWANWOSXOAR-UHFFFAOYSA-N 0 2 382.504 3.245 40 0 GGABLN COc1ccc(C(=O)OC(C)C)cc1NS(=O)(=O)c1cc(F)ccc1OC ZINC000223694768 222641300 /nfs/dbraw/zinc/64/13/00/222641300.db2.gz SNFUQDUGZDRJSM-UHFFFAOYSA-N 0 2 397.424 3.209 40 0 GGABLN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000000790559 212181344 /nfs/dbraw/zinc/18/13/44/212181344.db2.gz JAGWYVJKONUYPA-UHFFFAOYSA-N 0 2 396.472 3.455 40 0 GGABLN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3C)s1 ZINC000009165702 212164693 /nfs/dbraw/zinc/16/46/93/212164693.db2.gz YOXXQJGLPFYZGR-UHFFFAOYSA-N 0 2 380.491 3.239 40 0 GGABLN O=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 ZINC000029559335 212158392 /nfs/dbraw/zinc/15/83/92/212158392.db2.gz OKYBVAJQBYWJHL-UHFFFAOYSA-N 0 2 382.634 3.472 40 0 GGABLN COC(=O)c1sccc1NS(=O)(=O)c1ccccc1Br ZINC000007709010 221007035 /nfs/dbraw/zinc/00/70/35/221007035.db2.gz PXZYIGYUXIPMPD-UHFFFAOYSA-N 0 2 376.253 3.098 40 0 GGABLN COc1ccc(CC(=O)N2CCC[C@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)cc1 ZINC000012134262 221157440 /nfs/dbraw/zinc/15/74/40/221157440.db2.gz YZDMIENCXNYEMF-KRWDZBQOSA-N 0 2 394.475 3.009 40 0 GGABLN COc1ccc(CC(=O)N2CCC[C@@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)cc1 ZINC000012134255 221157805 /nfs/dbraw/zinc/15/78/05/221157805.db2.gz YZDMIENCXNYEMF-QGZVFWFLSA-N 0 2 394.475 3.009 40 0 GGABLN CCCCCc1ccc(NC(=O)Cc2csc(NS(C)(=O)=O)n2)cc1 ZINC000012631062 221216715 /nfs/dbraw/zinc/21/67/15/221216715.db2.gz KBWZEGYVXFYMQA-UHFFFAOYSA-N 0 2 381.523 3.429 40 0 GGABLN CC(C)CCc1c(O)nc(SCC(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000013453864 221269147 /nfs/dbraw/zinc/26/91/47/221269147.db2.gz OWJLALFFTRLUDG-UHFFFAOYSA-N 0 2 381.885 3.448 40 0 GGABLN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccn1)c1ccccc1 ZINC000015206111 221333584 /nfs/dbraw/zinc/33/35/84/221333584.db2.gz RIHTYJIXRFDGIZ-UHFFFAOYSA-N 0 2 391.456 3.438 40 0 GGABLN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000016101424 221357512 /nfs/dbraw/zinc/35/75/12/221357512.db2.gz KIWCTFMUPQOKAL-UHFFFAOYSA-N 0 2 384.841 3.116 40 0 GGABLN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000016127031 221357649 /nfs/dbraw/zinc/35/76/49/221357649.db2.gz QWUXUHAYRHFHGK-UHFFFAOYSA-N 0 2 381.450 3.302 40 0 GGABLN CCc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)c(=O)[nH]2)cc1 ZINC000016806883 221370823 /nfs/dbraw/zinc/37/08/23/221370823.db2.gz LDERUNKYGOHNQQ-UHFFFAOYSA-N 0 2 382.445 3.243 40 0 GGABLN Cc1cc2nc(C[C@@H](NC(=O)Cc3ccccc3)c3ccccc3)cc(=O)n2[nH]1 ZINC000019129979 221397369 /nfs/dbraw/zinc/39/73/69/221397369.db2.gz AFLPIKOUXVZGJS-HXUWFJFHSA-N 0 2 386.455 3.386 40 0 GGABLN Cc1cc2nc(C[C@H](NC(=O)Cc3ccccc3)c3ccccc3)cc(=O)n2[nH]1 ZINC000019129983 221397557 /nfs/dbraw/zinc/39/75/57/221397557.db2.gz AFLPIKOUXVZGJS-FQEVSTJZSA-N 0 2 386.455 3.386 40 0 GGABLN COc1ccc([C@H](Cc2cc(=O)n3[nH]c(C)cc3n2)NC(=O)C(C)(C)C)cc1 ZINC000019129936 221398015 /nfs/dbraw/zinc/39/80/15/221398015.db2.gz SFAAQAYHAILEEB-KRWDZBQOSA-N 0 2 382.464 3.198 40 0 GGABLN CC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(F)ccc32)C1 ZINC000049590593 222000383 /nfs/dbraw/zinc/00/03/83/222000383.db2.gz FZTPNYHWRVNURW-HOCLYGCPSA-N 0 2 389.471 3.092 40 0 biogenic,in-vitro GGABLN O=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590506 222000835 /nfs/dbraw/zinc/00/08/35/222000835.db2.gz TZCLOPZEGIMVBU-IRXDYDNUSA-N 0 2 380.444 3.268 40 0 biogenic,in-vitro GGABLN COC(=O)c1sc(Cl)cc1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000059842293 222057598 /nfs/dbraw/zinc/05/75/98/222057598.db2.gz HGYCFXVVMBTRTC-UHFFFAOYSA-N 0 2 391.854 3.006 40 0 GGABLN O=C(CCc1ccc(F)cc1)N1CCC[C@@H]1c1ccnc(Nc2ncccn2)n1 ZINC000072378098 222244692 /nfs/dbraw/zinc/24/46/92/222244692.db2.gz UMFYZRSLEQAODV-GOSISDBHSA-N 0 2 392.438 3.446 40 0 GGABLN O=C(c1ccc(F)cc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377526 222245064 /nfs/dbraw/zinc/24/50/64/222245064.db2.gz NXQBVSKWOHURMC-HNNXBMFYSA-N 0 2 378.411 3.169 40 0 GGABLN COc1ccc2nc(CO[C@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)[nH]c2c1 ZINC000096112262 222381705 /nfs/dbraw/zinc/38/17/05/222381705.db2.gz DOFFAGNHOGHQAJ-APWZRJJASA-N 0 2 399.422 3.009 40 0 biogenic,in-vitro GGABLN COc1ccc2nc(CO[C@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)[nH]c2c1 ZINC000096112262 222381708 /nfs/dbraw/zinc/38/17/08/222381708.db2.gz DOFFAGNHOGHQAJ-APWZRJJASA-N 0 2 399.422 3.009 40 0 biogenic,in-vitro GGABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)c(C)c1)CCC2 ZINC000408615768 533704921 /nfs/dbraw/zinc/70/49/21/533704921.db2.gz RYZMQCGRBYZRIA-UHFFFAOYSA-N 0 2 381.475 3.141 40 0 GGABLN COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2[nH]c1=S ZINC000012609557 523496494 /nfs/dbraw/zinc/49/64/94/523496494.db2.gz AVTDWNDEDDFRAM-UHFFFAOYSA-N 0 2 399.472 3.356 40 0 GGABLN CCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000006879576 564229139 /nfs/dbraw/zinc/22/91/39/564229139.db2.gz VSPYJDNUGOPKAR-WDZFZDKYSA-N 0 2 389.260 3.262 40 0 GGABLN COC(=O)CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S ZINC000008091975 564245544 /nfs/dbraw/zinc/24/55/44/564245544.db2.gz MNLAUCGCLKOHLR-WTKPLQERSA-N 0 2 378.258 3.073 40 0 GGABLN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(N2CCCCC2)=NC1=O ZINC000021859369 564312104 /nfs/dbraw/zinc/31/21/04/564312104.db2.gz WFBNPSHNYFKTDH-AWEZNQCLSA-N 0 2 381.885 3.161 40 0 GGABLN COc1ccc(Cl)cc1NC(=O)CC1SC(N2CCCCC2)=NC1=O ZINC000021859369 564312108 /nfs/dbraw/zinc/31/21/08/564312108.db2.gz WFBNPSHNYFKTDH-AWEZNQCLSA-N 0 2 381.885 3.161 40 0 GGABLN CCc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000028577718 564363361 /nfs/dbraw/zinc/36/33/61/564363361.db2.gz GMDWINOIKYXEOE-UHFFFAOYSA-N 0 2 396.515 3.063 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccccc3C)s2)cc1 ZINC000186628350 565273566 /nfs/dbraw/zinc/27/35/66/565273566.db2.gz ZTEPLGGIGHWADQ-UHFFFAOYSA-N 0 2 375.475 3.464 40 0 GGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1Cl ZINC000223693084 565908390 /nfs/dbraw/zinc/90/83/90/565908390.db2.gz VGDZNXREWUOSAO-UHFFFAOYSA-N 0 2 387.816 3.465 40 0 GGABLN Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)s1 ZINC000005150858 570274779 /nfs/dbraw/zinc/27/47/79/570274779.db2.gz HACAAOOQDRZGPR-UHFFFAOYSA-N 0 2 385.474 3.270 40 0 GGABLN Cc1ccc(-c2c[nH]n3c2nc([C@@H]2CC(=O)N(Cc4ccncc4)C2)cc3=O)cc1 ZINC000100776292 570277733 /nfs/dbraw/zinc/27/77/33/570277733.db2.gz FWYVAAWEOOSXGB-GOSISDBHSA-N 0 2 399.454 3.321 40 0 GGABLN Cc1ccc(C)c(C(O)=CCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c1 ZINC000014372334 570309478 /nfs/dbraw/zinc/30/94/78/570309478.db2.gz FMLYYPBDUJEJSE-UHFFFAOYSA-N 0 2 383.473 3.223 40 0 GGABLN CCc1ccc(-n2c3c(cc4c(=O)[nH]c(=O)nc2-4)c(C)nn3-c2ccccc2)cc1 ZINC000004927977 570371319 /nfs/dbraw/zinc/37/13/19/570371319.db2.gz NWOWEULXMDFMRP-UHFFFAOYSA-N 0 2 397.438 3.235 40 0 GGABLN CC1=C(C)C[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H](C(=O)[O-])C1 ZINC000004949796 570379714 /nfs/dbraw/zinc/37/97/14/570379714.db2.gz HDXDGJAFSMKENE-WZIVPHRBSA-N 0 2 382.504 3.291 40 0 GGABLN CC1=C(C)C[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@@H](C(=O)[O-])C1 ZINC000004949798 570379731 /nfs/dbraw/zinc/37/97/31/570379731.db2.gz HDXDGJAFSMKENE-LKKUEKHWSA-N 0 2 382.504 3.291 40 0 GGABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(C)n1 ZINC000000790549 570481627 /nfs/dbraw/zinc/48/16/27/570481627.db2.gz QTMIOLCWNYNNQW-UHFFFAOYSA-N 0 2 382.445 3.147 40 0 GGABLN Cc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000027664416 570504129 /nfs/dbraw/zinc/50/41/29/570504129.db2.gz DRDQTRIMAZCCRT-WOSRLPQWSA-N 0 2 384.379 3.160 40 0 GGABLN Cc1noc(C)c1CC(=O)N1CCC[C@H]1c1cccc(Nc2nncs2)n1 ZINC000257247099 570769329 /nfs/dbraw/zinc/76/93/29/570769329.db2.gz IXLMOEUTLGKIHJ-HNNXBMFYSA-N 0 2 384.465 3.188 40 0 GGABLN COc1ccc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c2ccccc12 ZINC000022185732 570800900 /nfs/dbraw/zinc/80/09/00/570800900.db2.gz VHEHEXXIYWUOME-UHFFFAOYSA-N 0 2 379.441 3.419 40 0 GGABLN CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3F)cc2[nH]c1=S ZINC000102173182 570842479 /nfs/dbraw/zinc/84/24/79/570842479.db2.gz CKSGAPIJTNXSDI-JTQLQIEISA-N 0 2 389.427 3.474 40 0 GGABLN CCn1c(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3C)cc2[nH]c1=S ZINC000102792251 570864002 /nfs/dbraw/zinc/86/40/02/570864002.db2.gz HZMGCEVYQYAHKK-UHFFFAOYSA-N 0 2 382.489 3.332 40 0 GGABLN CCCC[C@@H]1Oc2ccc(S(=O)(=O)Nc3ccc(C)cn3)cc2NC1=O ZINC000252510333 570979062 /nfs/dbraw/zinc/97/90/62/570979062.db2.gz ZHSHKFXZJCVNOK-INIZCTEOSA-N 0 2 375.450 3.081 40 0 GGABLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1C ZINC000006079527 1398525551 /nfs/dbraw/zinc/52/55/51/1398525551.db2.gz ODIZJXBFNHGQII-LDADJPATSA-N 0 2 398.422 3.448 40 0 GGABLN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc12 ZINC000006630802 1398563537 /nfs/dbraw/zinc/56/35/37/1398563537.db2.gz SQRJRONQGJYFQQ-LDADJPATSA-N 0 2 387.395 3.300 40 0 GGABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1OC ZINC000006942219 1398576090 /nfs/dbraw/zinc/57/60/90/1398576090.db2.gz OXYLMXVMXAWBHC-FOWTUZBSSA-N 0 2 380.400 3.150 40 0 GGABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)C[C@@H](C)O4)C2=O)cc1C ZINC000010298658 1398885460 /nfs/dbraw/zinc/88/54/60/1398885460.db2.gz DSWIDUBUYLBPBB-JVVDOCDTSA-N 0 2 376.412 3.293 40 0 GGABLN CC[C@H](C)[C@@H]1C[N@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872664 953685507 /nfs/dbraw/zinc/68/55/07/953685507.db2.gz UFZKJBNBQJQUGW-KKSFZXQISA-N 0 2 395.503 3.461 40 0 GGABLN CC[C@H](C)[C@@H]1C[N@@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872664 953685512 /nfs/dbraw/zinc/68/55/12/953685512.db2.gz UFZKJBNBQJQUGW-KKSFZXQISA-N 0 2 395.503 3.461 40 0 GGABLN O=C(COc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccccc1 ZINC000004544955 204052614 /nfs/dbraw/zinc/05/26/14/204052614.db2.gz PELJQPWRUHABNF-GQSCTRQFSA-N 0 2 375.424 3.484 40 0 GGABLN O=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000004553921 204052632 /nfs/dbraw/zinc/05/26/32/204052632.db2.gz XMVJGMGXKOBWQA-UIHHKEIPSA-N 0 2 381.259 3.353 40 0 GGABLN CCOC(=O)c1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(=O)[nH]2)cc1 ZINC000006721986 204195665 /nfs/dbraw/zinc/19/56/65/204195665.db2.gz YFVJAJWIEZAZBD-UHFFFAOYSA-N 0 2 384.823 3.329 40 0 GGABLN O=S(=O)(Nc1nccs1)c1cc(Br)ccc1Br ZINC000011635155 204347526 /nfs/dbraw/zinc/34/75/26/204347526.db2.gz RVQSQVZWTQCNHF-UHFFFAOYSA-N 0 2 398.101 3.469 40 0 GGABLN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(Cl)c2Cl)C1=O ZINC000014819374 204541413 /nfs/dbraw/zinc/54/14/13/204541413.db2.gz QDYLFKDIGJYJBH-KRWDZBQOSA-N 0 2 378.215 3.105 40 0 GGABLN Cc1ccc(O)c(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c1 ZINC000072027151 205303961 /nfs/dbraw/zinc/30/39/61/205303961.db2.gz GIZRBRYGOSODPI-UHFFFAOYSA-N 0 2 398.488 3.486 40 0 GGABLN Cc1ccc(C(=O)NC(=C(O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000026771197 206003917 /nfs/dbraw/zinc/00/39/17/206003917.db2.gz CKGAEGUELVQSTF-QFIPXVFZSA-N 0 2 393.464 3.408 40 0 GGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1Cl ZINC000223676994 206004516 /nfs/dbraw/zinc/00/45/16/206004516.db2.gz CNKBIAATZXRZJA-UHFFFAOYSA-N 0 2 399.852 3.335 40 0 GGABLN COc1ccc(F)cc1S(=O)(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000224079331 206011665 /nfs/dbraw/zinc/01/16/65/206011665.db2.gz MSMIGUJWMPPHHE-UHFFFAOYSA-N 0 2 379.438 3.462 40 0 GGABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)ccc1C ZINC000224171851 206014321 /nfs/dbraw/zinc/01/43/21/206014321.db2.gz GBRTXUVWZRFXHN-UHFFFAOYSA-N 0 2 389.458 3.101 40 0 GGABLN O=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1ccc(F)cc1F ZINC000224287919 206017256 /nfs/dbraw/zinc/01/72/56/206017256.db2.gz RGSGVRZYFYODCP-UHFFFAOYSA-N 0 2 381.335 3.487 40 0 GGABLN O=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1ccc(F)c(F)c1 ZINC000224288291 206017475 /nfs/dbraw/zinc/01/74/75/206017475.db2.gz DRCRBTYYBNAHQI-UHFFFAOYSA-N 0 2 381.335 3.487 40 0 GGABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)no1 ZINC000027933506 206020569 /nfs/dbraw/zinc/02/05/69/206020569.db2.gz ARTQAOPONZTJBZ-UHFFFAOYSA-N 0 2 389.408 3.104 40 0 GGABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc4c(c3)OCCO4)s2)cc1 ZINC000224951206 206031618 /nfs/dbraw/zinc/03/16/18/206031618.db2.gz JOVCDHNFRPMFCL-UHFFFAOYSA-N 0 2 389.458 3.086 40 0 GGABLN Cc1noc(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1 ZINC000028233718 206035068 /nfs/dbraw/zinc/03/50/68/206035068.db2.gz WBJUHSDXKSPHEZ-UHFFFAOYSA-N 0 2 384.820 3.130 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)c(Cl)c1Cl ZINC000225607815 206060343 /nfs/dbraw/zinc/06/03/43/206060343.db2.gz VSTVZUZZRKWBHW-UHFFFAOYSA-N 0 2 386.307 3.376 40 0 GGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000225877913 206082991 /nfs/dbraw/zinc/08/29/91/206082991.db2.gz JJGSPYNFGTZKEO-UHFFFAOYSA-N 0 2 380.278 3.382 40 0 GGABLN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1 ZINC000032778621 206093370 /nfs/dbraw/zinc/09/33/70/206093370.db2.gz JQSOJDBZHFNODM-UHFFFAOYSA-N 0 2 386.408 3.123 40 0 GGABLN CC(C)CCN(C)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000097256703 206124297 /nfs/dbraw/zinc/12/42/97/206124297.db2.gz OOJVXUHYJTZQGQ-UHFFFAOYSA-N 0 2 382.507 3.373 40 0 GGABLN Cc1noc(C)c1CC(=O)N1CCC[C@@H]1c1cccc(Nc2nncs2)n1 ZINC000257247100 206166096 /nfs/dbraw/zinc/16/60/96/206166096.db2.gz IXLMOEUTLGKIHJ-OAHLLOKOSA-N 0 2 384.465 3.188 40 0 GGABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CCO[C@H](c3ccncn3)C2)cc1 ZINC000257322862 206180527 /nfs/dbraw/zinc/18/05/27/206180527.db2.gz WHSXPBZOLUKZEZ-NRFANRHFSA-N 0 2 375.428 3.415 40 0 GGABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCO[C@H](c3ccncn3)C2)cc1 ZINC000257322862 206180529 /nfs/dbraw/zinc/18/05/29/206180529.db2.gz WHSXPBZOLUKZEZ-NRFANRHFSA-N 0 2 375.428 3.415 40 0 GGABLN COc1ccc(OC)c(COc2ccc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2)c1 ZINC000408983794 532965977 /nfs/dbraw/zinc/96/59/77/532965977.db2.gz CPEVAONSZCGXCD-WMZOPIPTSA-N 0 2 375.446 3.071 40 0 GGABLN CCSc1nn2c(nc(C)c(Cc3ccc(Br)cc3)c2=O)[nH]1 ZINC000014164087 529259886 /nfs/dbraw/zinc/25/98/86/529259886.db2.gz NZJOTEMPFNJWSE-UHFFFAOYSA-N 0 2 379.283 3.191 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000008935673 564251895 /nfs/dbraw/zinc/25/18/95/564251895.db2.gz VMWLCKUETVHJTL-GFCCVEGCSA-N 0 2 384.299 3.118 40 0 GGABLN CC(C)(C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000005601530 564217582 /nfs/dbraw/zinc/21/75/82/564217582.db2.gz ABTBVYWAQRRPGZ-UHFFFAOYSA-N 0 2 381.475 3.321 40 0 GGABLN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccccc1Br ZINC000007051225 564231057 /nfs/dbraw/zinc/23/10/57/564231057.db2.gz VGGWCGHSKPKHRH-UHFFFAOYSA-N 0 2 399.266 3.217 40 0 GGABLN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000008935673 564251891 /nfs/dbraw/zinc/25/18/91/564251891.db2.gz VMWLCKUETVHJTL-GFCCVEGCSA-N 0 2 384.299 3.118 40 0 GGABLN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)s1 ZINC000009170061 564253242 /nfs/dbraw/zinc/25/32/42/564253242.db2.gz QRKTUOKXDGWIHV-UHFFFAOYSA-N 0 2 380.491 3.239 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(F)cc3)s2)cc1 ZINC000135984024 564843843 /nfs/dbraw/zinc/84/38/43/564843843.db2.gz DSOLTQARKPTLQG-UHFFFAOYSA-N 0 2 379.438 3.295 40 0 GGABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)nc1C ZINC000223241447 565907529 /nfs/dbraw/zinc/90/75/29/565907529.db2.gz VIVXOYDPHGQWTE-UHFFFAOYSA-N 0 2 390.870 3.091 40 0 GGABLN CCn1c2cc(Cl)c(S(=O)(=O)Nc3ccccc3OC)cc2oc1=O ZINC000223364189 565908960 /nfs/dbraw/zinc/90/89/60/565908960.db2.gz SAQUMIQUPMPJNY-UHFFFAOYSA-N 0 2 382.825 3.077 40 0 GGABLN O=C(c1ccccc1)N1NC(c2ccccc2)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000104280172 570300587 /nfs/dbraw/zinc/30/05/87/570300587.db2.gz SQGCRBFITJUIPX-CTNGQTDRSA-N 0 2 395.418 3.105 40 0 GGABLN Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000022386258 570342445 /nfs/dbraw/zinc/34/24/45/570342445.db2.gz UMDHOXJSSSRAQX-UHFFFAOYSA-N 0 2 379.489 3.419 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C)c3)s2)cc1 ZINC000222600735 570416543 /nfs/dbraw/zinc/41/65/43/570416543.db2.gz ZPGRTQJRNCARCL-UHFFFAOYSA-N 0 2 391.474 3.332 40 0 GGABLN Cc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)[O-])c3)CC2)cc1 ZINC000005008315 570651107 /nfs/dbraw/zinc/65/11/07/570651107.db2.gz AMKUUMAPGRHYGV-UHFFFAOYSA-N 0 2 380.444 3.227 40 0 GGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983854 570718437 /nfs/dbraw/zinc/71/84/37/570718437.db2.gz NZWWQXLHNLUEHC-AWEZNQCLSA-N 0 2 394.431 3.203 40 0 GGABLN Cc1ccc2nc(C)cc(C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)c2c1 ZINC000022184788 570801183 /nfs/dbraw/zinc/80/11/83/570801183.db2.gz DDGXLQNSHWBHSP-UHFFFAOYSA-N 0 2 378.457 3.422 40 0 GGABLN CCCn1cc(S(=O)(=O)Nc2ccccc2OC[C@H]2CCCCO2)c(C)n1 ZINC000019526070 570997244 /nfs/dbraw/zinc/99/72/44/570997244.db2.gz OBJWRYSJAPSXGQ-MRXNPFEDSA-N 0 2 393.509 3.350 40 0 GGABLN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)cc2)C1=O ZINC000006966842 1398578356 /nfs/dbraw/zinc/57/83/56/1398578356.db2.gz XRDGATRHWLUFJE-MHWRWJLKSA-N 0 2 383.835 3.381 40 0 GGABLN C[C@@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc2O1 ZINC000010298729 1398885340 /nfs/dbraw/zinc/88/53/40/1398885340.db2.gz ASDAZMQRDQIQBY-FFCYNSPCSA-N 0 2 382.803 3.330 40 0 GGABLN COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2C)c1 ZINC000014234299 1399094505 /nfs/dbraw/zinc/09/45/05/1399094505.db2.gz PIOZXOJKWQIJPY-UHFFFAOYSA-N 0 2 389.452 3.497 40 0 GGABLN COc1cccc2c1CC[NH+]=C2C[C@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)[O-] ZINC000049590554 1405384607 /nfs/dbraw/zinc/38/46/07/1405384607.db2.gz GYUAGKBGICUUSC-IRXDYDNUSA-N 0 2 398.503 3.170 40 0 biogenic,in-vitro GGABLN O=C([O-])c1ccc(C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000263565986 962732570 /nfs/dbraw/zinc/73/25/70/962732570.db2.gz FVUKXNKUJSWAFN-UHFFFAOYSA-N 0 2 392.377 3.362 40 0 GGABLN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCCCC1 ZINC000009828489 206371594 /nfs/dbraw/zinc/37/15/94/206371594.db2.gz XEADSYCDAZIIIE-UHFFFAOYSA-N 0 2 399.925 3.152 40 0 GGABLN CCCCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2)c1=O ZINC000016639495 207075694 /nfs/dbraw/zinc/07/56/94/207075694.db2.gz AYZIQAKIMQHXFK-UHFFFAOYSA-N 0 2 389.521 3.288 40 0 GGABLN Cc1nc2[nH]c(CC(=O)Nc3cccc(-c4cccc(F)c4)c3)nn2c(=O)c1C ZINC000019576986 207137396 /nfs/dbraw/zinc/13/73/96/207137396.db2.gz UYRBYSHDKDZKKL-UHFFFAOYSA-N 0 2 391.406 3.022 40 0 GGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000026528070 207314137 /nfs/dbraw/zinc/31/41/37/207314137.db2.gz JONPNLCTJWLKST-UHFFFAOYSA-N 0 2 397.836 3.104 40 0 GGABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000026528498 207314309 /nfs/dbraw/zinc/31/43/09/207314309.db2.gz PZRKUUWWCHYOMI-UHFFFAOYSA-N 0 2 397.836 3.104 40 0 GGABLN Cc1ccc(NC(=O)CSc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1 ZINC000027546407 207327317 /nfs/dbraw/zinc/32/73/17/207327317.db2.gz HECHBVDJSBHOAP-UHFFFAOYSA-N 0 2 384.436 3.346 40 0 GGABLN Cc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000027664414 207328253 /nfs/dbraw/zinc/32/82/53/207328253.db2.gz DRDQTRIMAZCCRT-ZENOOKHLSA-N 0 2 384.379 3.160 40 0 GGABLN O=C(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000029555660 207365891 /nfs/dbraw/zinc/36/58/91/207365891.db2.gz WWMSVMFCIRAZNT-UHFFFAOYSA-N 0 2 396.617 3.112 40 0 GGABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)c3cccnc3)nc(C)n2)s1 ZINC000072360257 208003125 /nfs/dbraw/zinc/00/31/25/208003125.db2.gz GUCSGLHBVPQHSB-HNNXBMFYSA-N 0 2 395.492 3.315 40 0 GGABLN O=C(COc1ccccc1)N1CCC[C@H]1c1cccc(Nc2nncs2)n1 ZINC000072375194 208008083 /nfs/dbraw/zinc/00/80/83/208008083.db2.gz DPYHMIAFIOUMIG-INIZCTEOSA-N 0 2 381.461 3.419 40 0 GGABLN CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc(Nc3nncs3)ncn2)C1 ZINC000072383458 208012329 /nfs/dbraw/zinc/01/23/29/208012329.db2.gz HGVBYYDHYMJXNP-LBPRGKRZSA-N 0 2 376.486 3.261 40 0 GGABLN Cc1ccc(-c2c[nH]n3c2nc([C@H]2CC(=O)N(Cc4ccncc4)C2)cc3=O)cc1 ZINC000100776294 208380530 /nfs/dbraw/zinc/38/05/30/208380530.db2.gz FWYVAAWEOOSXGB-SFHVURJKSA-N 0 2 399.454 3.321 40 0 GGABLN CCc1c(C)nc2cc([C@H]3CC[N@H+](CC(C)(C)C[NH+]4CCCC4)C3)[nH]n2c1=O ZINC000100766998 208382011 /nfs/dbraw/zinc/38/20/11/208382011.db2.gz HOJKFEVEHRSIRM-KRWDZBQOSA-N 0 2 385.556 3.217 40 0 GGABLN CCc1c(C)nc2cc([C@H]3CC[N@@H+](CC(C)(C)C[NH+]4CCCC4)C3)[nH]n2c1=O ZINC000100766998 208382016 /nfs/dbraw/zinc/38/20/16/208382016.db2.gz HOJKFEVEHRSIRM-KRWDZBQOSA-N 0 2 385.556 3.217 40 0 GGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101983776 208711698 /nfs/dbraw/zinc/71/16/98/208711698.db2.gz XGLNJEZNRCAZMB-AWEZNQCLSA-N 0 2 388.383 3.075 40 0 GGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)c1 ZINC000223430831 208902915 /nfs/dbraw/zinc/90/29/15/208902915.db2.gz NDRLRDPFHISRIU-UHFFFAOYSA-N 0 2 389.408 3.112 40 0 GGABLN CCCC[C@H]1Oc2ccc(S(=O)(=O)Nc3cnn(C(C)C)c3)cc2NC1=O ZINC000252491831 209035274 /nfs/dbraw/zinc/03/52/74/209035274.db2.gz LVRGPHOPPKOYJP-QGZVFWFLSA-N 0 2 392.481 3.155 40 0 GGABLN Cc1noc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257261529 209061712 /nfs/dbraw/zinc/06/17/12/209061712.db2.gz LHSLYBOYPRSOQA-LJQANCHMSA-N 0 2 379.416 3.317 40 0 GGABLN Cc1noc([C@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257261529 209061716 /nfs/dbraw/zinc/06/17/16/209061716.db2.gz LHSLYBOYPRSOQA-LJQANCHMSA-N 0 2 379.416 3.317 40 0 GGABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CCO[C@@H](c3ccncn3)C2)cc1 ZINC000257322863 209076713 /nfs/dbraw/zinc/07/67/13/209076713.db2.gz WHSXPBZOLUKZEZ-OAQYLSRUSA-N 0 2 375.428 3.415 40 0 GGABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCO[C@@H](c3ccncn3)C2)cc1 ZINC000257322863 209076716 /nfs/dbraw/zinc/07/67/16/209076716.db2.gz WHSXPBZOLUKZEZ-OAQYLSRUSA-N 0 2 375.428 3.415 40 0 GGABLN CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)cc1 ZINC000408713020 529111969 /nfs/dbraw/zinc/11/19/69/529111969.db2.gz GQDPMWNKGPYSCA-UHFFFAOYSA-N 0 2 386.433 3.446 40 0 GGABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)C4CCCC4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289706 560031790 /nfs/dbraw/zinc/03/17/90/560031790.db2.gz YVIRFMXDCVGJNE-HOTGVXAUSA-N 0 2 399.491 3.244 40 0 biogenic,in-vitro GGABLN Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590550 560083517 /nfs/dbraw/zinc/08/35/17/560083517.db2.gz LHCOBKWWLAVPSR-ROUUACIJSA-N 0 2 385.508 3.261 40 0 biogenic,in-vitro GGABLN CCCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(F)ccc32)C1 ZINC000049590597 560083620 /nfs/dbraw/zinc/08/36/20/560083620.db2.gz MUOXYKNUDBRECV-HOCLYGCPSA-N 0 2 389.471 3.093 40 0 biogenic,in-vitro GGABLN Cc1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(C(=O)[O-])cc3)n2)c1 ZINC000015674406 560231162 /nfs/dbraw/zinc/23/11/62/560231162.db2.gz IGXZOBNNZFRTRH-MSOLQXFVSA-N 0 2 379.416 3.051 40 0 biogenic,in-vitro GGABLN Cc1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(C(=O)[O-])cc3)n2)c1 ZINC000015674406 560231164 /nfs/dbraw/zinc/23/11/64/560231164.db2.gz IGXZOBNNZFRTRH-MSOLQXFVSA-N 0 2 379.416 3.051 40 0 biogenic,in-vitro GGABLN CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1Br)OCO2 ZINC000001351233 564185775 /nfs/dbraw/zinc/18/57/75/564185775.db2.gz NFOIEEPIYDXZNN-UHFFFAOYSA-N 0 2 398.234 3.181 40 0 GGABLN O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009703 564255179 /nfs/dbraw/zinc/25/51/79/564255179.db2.gz WKFNPXCSDLLYKI-BJJXKVORSA-N 0 2 376.503 3.467 40 0 GGABLN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000022195125 564315084 /nfs/dbraw/zinc/31/50/84/564315084.db2.gz TZXWYSOALUJYPY-AWEZNQCLSA-N 0 2 383.901 3.325 40 0 GGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000022195125 564315086 /nfs/dbraw/zinc/31/50/86/564315086.db2.gz TZXWYSOALUJYPY-AWEZNQCLSA-N 0 2 383.901 3.325 40 0 GGABLN COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1SC(N2CCCC2)=NC1=O ZINC000022195221 564315328 /nfs/dbraw/zinc/31/53/28/564315328.db2.gz MVYKSZCAZHJOQV-AWEZNQCLSA-N 0 2 381.885 3.079 40 0 GGABLN COc1cc(Cl)c(C)cc1NC(=O)CC1SC(N2CCCC2)=NC1=O ZINC000022195221 564315332 /nfs/dbraw/zinc/31/53/32/564315332.db2.gz MVYKSZCAZHJOQV-AWEZNQCLSA-N 0 2 381.885 3.079 40 0 GGABLN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(C)c(Br)c1 ZINC000024833406 564333695 /nfs/dbraw/zinc/33/36/95/564333695.db2.gz RQBVOCAWLCLADU-UHFFFAOYSA-N 0 2 390.280 3.406 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)cc3)s2)cc1 ZINC000033598562 564413105 /nfs/dbraw/zinc/41/31/05/564413105.db2.gz FMKSTCNRRBMNPP-UHFFFAOYSA-N 0 2 377.447 3.023 40 0 GGABLN CS(=O)(=O)Nc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1 ZINC000047293438 564518311 /nfs/dbraw/zinc/51/83/11/564518311.db2.gz XCIOZYBHKOPDCL-UHFFFAOYSA-N 0 2 388.883 3.030 40 0 GGABLN O=S(=O)(Nc1ccccc1OCCn1cccn1)c1ccc(Cl)s1 ZINC000057776484 564674382 /nfs/dbraw/zinc/67/43/82/564674382.db2.gz CQEGRJMYCXGRPM-UHFFFAOYSA-N 0 2 383.882 3.478 40 0 GGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(Br)c2)c1 ZINC000063146411 564714100 /nfs/dbraw/zinc/71/41/00/564714100.db2.gz OSGRMDYIIHLEBV-UHFFFAOYSA-N 0 2 388.214 3.176 40 0 GGABLN COc1ccccc1NS(=O)(=O)c1cc2c(C)cc(=O)[nH]c2cc1Cl ZINC000217434882 565897235 /nfs/dbraw/zinc/89/72/35/565897235.db2.gz LFGHECNWDJGWJE-UHFFFAOYSA-N 0 2 378.837 3.299 40 0 GGABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc(Cl)ccc2OC)nc1C ZINC000223253955 565907415 /nfs/dbraw/zinc/90/74/15/565907415.db2.gz MRHMFSRIOMQGKE-UHFFFAOYSA-N 0 2 390.870 3.091 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1OC ZINC000223754382 565909097 /nfs/dbraw/zinc/90/90/97/565909097.db2.gz MTULMAJMCSFASP-UHFFFAOYSA-N 0 2 389.524 3.104 40 0 GGABLN Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224295618 565910201 /nfs/dbraw/zinc/91/02/01/565910201.db2.gz CMJZNZHVTMKRRY-UHFFFAOYSA-N 0 2 375.281 3.267 40 0 GGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cccc(Cl)c1Cl ZINC000225877868 565917300 /nfs/dbraw/zinc/91/73/00/565917300.db2.gz WOTSFRXBTQWPPZ-UHFFFAOYSA-N 0 2 380.278 3.382 40 0 GGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000225877942 565917671 /nfs/dbraw/zinc/91/76/71/565917671.db2.gz JIKFUUHVJBGLMY-UHFFFAOYSA-N 0 2 380.278 3.382 40 0 GGABLN CCn1c(=O)c([C@@]2(C)N=NC(S)N2c2ccc(C)cc2)c(O)c2ccccc21 ZINC000104807803 570303519 /nfs/dbraw/zinc/30/35/19/570303519.db2.gz PLRGSSBSUGHWEM-NRFANRHFSA-N 0 2 394.500 3.107 40 0 GGABLN COC(=O)c1ccccc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000223107868 570444066 /nfs/dbraw/zinc/44/40/66/570444066.db2.gz PWMCVRZLXIGLJK-UHFFFAOYSA-N 0 2 375.446 3.161 40 0 GGABLN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1 ZINC000223531309 570469587 /nfs/dbraw/zinc/46/95/87/570469587.db2.gz MHPMDBNDEANPKD-UHFFFAOYSA-N 0 2 389.458 3.101 40 0 GGABLN O=C(Nc1ccccc1C(=O)OCc1nc(=O)c2sccc2[nH]1)c1ccco1 ZINC000005173266 570492449 /nfs/dbraw/zinc/49/24/49/570492449.db2.gz HYIXKBUYHJQUTJ-UHFFFAOYSA-N 0 2 395.396 3.187 40 0 GGABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 ZINC000224250580 570505765 /nfs/dbraw/zinc/50/57/65/570505765.db2.gz ZOVFGZIATYRSLL-UHFFFAOYSA-N 0 2 388.474 3.273 40 0 GGABLN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccc(Cl)cc2nc1C1CC1 ZINC000001365051 570578832 /nfs/dbraw/zinc/57/88/32/570578832.db2.gz PVLMWAZSNXUWEB-UHFFFAOYSA-N 0 2 399.834 3.328 40 0 GGABLN COc1cccc(CC(=O)N2CCC[C@@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)c1 ZINC000012134244 570614026 /nfs/dbraw/zinc/61/40/26/570614026.db2.gz STVVFRJKTWOTGT-QGZVFWFLSA-N 0 2 394.475 3.009 40 0 GGABLN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(C)=O)C2=O)c1 ZINC000033707047 570645990 /nfs/dbraw/zinc/64/59/90/570645990.db2.gz LZBUYBCXGFGIEF-YBEGLDIGSA-N 0 2 380.356 3.127 40 0 GGABLN CCOc1ccccc1NC(=O)CSc1nc(O)c(CCC(C)C)c(=O)[nH]1 ZINC000008964389 570684351 /nfs/dbraw/zinc/68/43/51/570684351.db2.gz ZSFMKOIXEAKZNB-UHFFFAOYSA-N 0 2 391.493 3.194 40 0 GGABLN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1 ZINC000032778615 570811717 /nfs/dbraw/zinc/81/17/17/570811717.db2.gz AVZIQOYBUQGQJX-UHFFFAOYSA-N 0 2 382.445 3.292 40 0 GGABLN CCn1c(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2[nH]c1=S ZINC000102177996 570842561 /nfs/dbraw/zinc/84/25/61/570842561.db2.gz YCORMMSBMOTARK-UHFFFAOYSA-N 0 2 387.892 3.331 40 0 GGABLN CCONC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000032902777 570900755 /nfs/dbraw/zinc/90/07/55/570900755.db2.gz IEODAMGVIGFUFF-UHFFFAOYSA-N 0 2 389.864 3.068 40 0 GGABLN O=C1SC(=Cc2ccc(F)cc2)C(=O)N1c1cc(O)n(-c2ccccc2)c1O ZINC000016712601 570907894 /nfs/dbraw/zinc/90/78/94/570907894.db2.gz NSZRAGOVACGREH-HEUOVEHFSA-N 0 2 396.399 3.194 40 0 GGABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261361741 570928655 /nfs/dbraw/zinc/92/86/55/570928655.db2.gz BTHCNXBWUWWLSM-QGZVFWFLSA-O 0 2 393.448 3.085 40 0 GGABLN COc1ccc(Br)cc1S(=O)(=O)Nc1nc(C)c(C)s1 ZINC000027757077 654565386 /nfs/dbraw/zinc/56/53/86/654565386.db2.gz LGTPBLMYPNABTE-UHFFFAOYSA-N 0 2 377.285 3.332 40 0 GGABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1OCC ZINC000006942496 1398575779 /nfs/dbraw/zinc/57/57/79/1398575779.db2.gz ALPUHRJWRMFOAL-NTCAYCPXSA-N 0 2 384.388 3.134 40 0 GGABLN Cc1cccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c1C ZINC000006968449 1398579374 /nfs/dbraw/zinc/57/93/74/1398579374.db2.gz JCTSAUQNJHLEGC-LDADJPATSA-N 0 2 386.411 3.156 40 0 GGABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)C[C@H](C)O4)C2=O)cc1C ZINC000010298657 1398885424 /nfs/dbraw/zinc/88/54/24/1398885424.db2.gz DSWIDUBUYLBPBB-DZBQEORWSA-N 0 2 376.412 3.293 40 0 GGABLN CCc1nnc(NS(=O)(=O)c2ccc(N3Cc4ccccc4C3=N)cc2)s1 ZINC000028115548 1400130817 /nfs/dbraw/zinc/13/08/17/1400130817.db2.gz WNEDUZBDXALJLF-UHFFFAOYSA-N 0 2 399.501 3.247 40 0 GGABLN O=S(=O)(Nc1ccc2c(c1)OC(F)(F)O2)c1cnn(Cc2ccccc2)c1 ZINC000058377340 1407819436 /nfs/dbraw/zinc/81/94/36/1407819436.db2.gz XATVJBZBBZEXRL-UHFFFAOYSA-N 0 2 393.371 3.054 40 0 GGABLN CCCn1cc(S(=O)(=O)Nc2ccccc2OC[C@@H]2CCCCO2)c(C)n1 ZINC000019526069 210255833 /nfs/dbraw/zinc/25/58/33/210255833.db2.gz OBJWRYSJAPSXGQ-INIZCTEOSA-N 0 2 393.509 3.350 40 0 GGABLN O=C([O-])CC[C@@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccs2)CC1 ZINC000408613066 231079845 /nfs/dbraw/zinc/07/98/45/231079845.db2.gz XFJDQTZJMHATIK-INIZCTEOSA-N 0 2 376.453 3.251 40 0 GGABLN Cc1cc2nc(C[C@@H](NC(=O)C3CCCC3)c3ccc(F)cc3)cc(=O)n2[nH]1 ZINC000019129835 210227013 /nfs/dbraw/zinc/22/70/13/210227013.db2.gz ALWINTGRZWBPEL-GOSISDBHSA-N 0 2 382.439 3.473 40 0 GGABLN Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(O)cc2)c(=O)[nH]1 ZINC000016777440 210197511 /nfs/dbraw/zinc/19/75/11/210197511.db2.gz WGQBHSAGIPPTLR-UHFFFAOYSA-N 0 2 382.445 3.297 40 0 GGABLN CCN1c2ccc(NS(=O)(=O)c3cccs3)cc2OCC(C)(C)C1=O ZINC000009166094 209248214 /nfs/dbraw/zinc/24/82/14/209248214.db2.gz OPGBZNAMJQAYOC-UHFFFAOYSA-N 0 2 380.491 3.320 40 0 GGABLN CCCC[C@H]1Oc2ccc(S(=O)(=O)Nc3ccc(C)cn3)cc2NC1=O ZINC000252510334 211986069 /nfs/dbraw/zinc/98/60/69/211986069.db2.gz ZHSHKFXZJCVNOK-MRXNPFEDSA-N 0 2 375.450 3.081 40 0 GGABLN CC(C)(C)c1csc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1 ZINC000096183252 211966827 /nfs/dbraw/zinc/96/68/27/211966827.db2.gz RYHGXFRJWLYYBA-UHFFFAOYSA-N 0 2 393.534 3.283 40 0 GGABLN CC(=O)c1ccccc1NS(=O)(=O)c1cc2c(C)cc(=O)[nH]c2cc1Cl ZINC000227148804 211949030 /nfs/dbraw/zinc/94/90/30/211949030.db2.gz XBAWVZMDRKWJFD-UHFFFAOYSA-N 0 2 390.848 3.493 40 0 GGABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(C)=O ZINC000223253777 211827214 /nfs/dbraw/zinc/82/72/14/211827214.db2.gz HLRNRTRCTFBGPU-UHFFFAOYSA-N 0 2 399.852 3.369 40 0 GGABLN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)c1 ZINC000222741441 211809792 /nfs/dbraw/zinc/80/97/92/211809792.db2.gz LHFMXGFVBOIPBV-UHFFFAOYSA-N 0 2 389.458 3.101 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)nn2C)cc1F ZINC000174011694 211603486 /nfs/dbraw/zinc/60/34/86/211603486.db2.gz LNAGVZUAWSLJEH-UHFFFAOYSA-N 0 2 375.425 3.344 40 0 GGABLN C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)c(C[NH+]3CCSCC3)coc1=O)C2 ZINC000101363128 211397755 /nfs/dbraw/zinc/39/77/55/211397755.db2.gz JXBIULDEWRYAKA-IIBYNOLFSA-N 0 2 392.565 3.295 40 0 GGABLN C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)c(C[NH+]3CCSCC3)coc1=O)C2 ZINC000101363128 211397760 /nfs/dbraw/zinc/39/77/60/211397760.db2.gz JXBIULDEWRYAKA-IIBYNOLFSA-N 0 2 392.565 3.295 40 0 GGABLN O=C(C1=NNC(=C(O)c2ccc(Cl)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100921465 211392515 /nfs/dbraw/zinc/39/25/15/211392515.db2.gz QHVWGOPVXGYDST-KWGKBLMISA-N 0 2 384.863 3.205 40 0 GGABLN CCc1nnc([N-]c2cc([C@@H]3CCC[N@@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072360353 211100595 /nfs/dbraw/zinc/10/05/95/211100595.db2.gz GWPOSBZGDWNWAY-HNNXBMFYSA-N 0 2 384.513 3.013 40 0 GGABLN CCc1nnc([N-]c2cc([C@@H]3CCC[N@H+]3Cc3cnn(C)c3)nc(C)n2)s1 ZINC000072360353 211100599 /nfs/dbraw/zinc/10/05/99/211100599.db2.gz GWPOSBZGDWNWAY-HNNXBMFYSA-N 0 2 384.513 3.013 40 0 GGABLN Cc1nc2[nH]c(CC(=O)Nc3ccc(-c4cccc(F)c4)cc3)nn2c(=O)c1C ZINC000019576984 210268624 /nfs/dbraw/zinc/26/86/24/210268624.db2.gz WSRXDNVCGVYMJZ-UHFFFAOYSA-N 0 2 391.406 3.022 40 0 GGABLN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(F)c2)sc2c1CCCC2 ZINC000408694997 533701591 /nfs/dbraw/zinc/70/15/91/533701591.db2.gz NQMDPEHPWSPSBY-UHFFFAOYSA-N 0 2 399.465 3.362 40 0 GGABLN Cc1cc2cc(NC(=O)CCc3c(C)nc4[nH]c(C)nn4c3=O)cc(Cl)c2o1 ZINC000100781361 534096682 /nfs/dbraw/zinc/09/66/82/534096682.db2.gz WXJXHTWRAHGZEG-UHFFFAOYSA-N 0 2 399.838 3.314 40 0 GGABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000408609128 534495468 /nfs/dbraw/zinc/49/54/68/534495468.db2.gz ODRQQPZCWPFRLH-LJQANCHMSA-N 0 2 388.414 3.329 40 0 GGABLN O=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC1=[NH+]CCc2cc(F)ccc21 ZINC000049590580 560083668 /nfs/dbraw/zinc/08/36/68/560083668.db2.gz IOVATXXQSDINKW-HOCLYGCPSA-N 0 2 398.434 3.407 40 0 biogenic,in-vitro GGABLN Cc1nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc1C(=O)N(C)C ZINC000005924875 564219579 /nfs/dbraw/zinc/21/95/79/564219579.db2.gz NZPCNSDCZZCILF-UHFFFAOYSA-N 0 2 394.305 3.261 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c1 ZINC000005985518 564220652 /nfs/dbraw/zinc/22/06/52/564220652.db2.gz OTWXEGLEJYXTFG-UHFFFAOYSA-N 0 2 377.340 3.403 40 0 GGABLN CCN1CCOc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C1=O ZINC000008961618 564252034 /nfs/dbraw/zinc/25/20/34/564252034.db2.gz ZTWLZASEODQCLJ-UHFFFAOYSA-N 0 2 386.882 3.057 40 0 GGABLN CN(Cc1ccco1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000009859289 564255261 /nfs/dbraw/zinc/25/52/61/564255261.db2.gz KDVYQYGYVJCYAH-UHFFFAOYSA-N 0 2 376.459 3.414 40 0 GGABLN CCCc1nnc(NS(=O)(=O)c2cc(Br)ccc2OC)s1 ZINC000028248859 564361537 /nfs/dbraw/zinc/36/15/37/564361537.db2.gz JOPFBAOPSQGCNN-UHFFFAOYSA-N 0 2 392.300 3.063 40 0 GGABLN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 ZINC000032610293 564403565 /nfs/dbraw/zinc/40/35/65/564403565.db2.gz CAJNNWAUYSTHRZ-UHFFFAOYSA-N 0 2 396.515 3.117 40 0 GGABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)cc2)sc2c1CCC2 ZINC000059413042 564693875 /nfs/dbraw/zinc/69/38/75/564693875.db2.gz GIPNWRJYXWTXOK-UHFFFAOYSA-N 0 2 381.475 3.223 40 0 GGABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3cccc(C)c3)s2)cc1 ZINC000186628442 565273655 /nfs/dbraw/zinc/27/36/55/565273655.db2.gz OJZGCOZZUIXVRG-UHFFFAOYSA-N 0 2 375.475 3.464 40 0 GGABLN CCSc1nnc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)s1 ZINC000224520891 565911301 /nfs/dbraw/zinc/91/13/01/565911301.db2.gz YYSVBSRQMDKHSE-UHFFFAOYSA-N 0 2 385.536 3.338 40 0 GGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000225877963 565917101 /nfs/dbraw/zinc/91/71/01/565917101.db2.gz BUWWZALTFOVAGB-UHFFFAOYSA-N 0 2 379.385 3.094 40 0 GGABLN O=C(c1ccccc1)N1NC(c2ccccc2)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000104280169 570300489 /nfs/dbraw/zinc/30/04/89/570300489.db2.gz SQGCRBFITJUIPX-TZIWHRDSSA-N 0 2 395.418 3.105 40 0 GGABLN CC1=C(C)C[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H](C(=O)[O-])C1 ZINC000004949802 570379727 /nfs/dbraw/zinc/37/97/27/570379727.db2.gz HDXDGJAFSMKENE-AWTHQZBNSA-N 0 2 382.504 3.291 40 0 GGABLN COc1ccc(OC)c(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 ZINC000223342043 570459943 /nfs/dbraw/zinc/45/99/43/570459943.db2.gz BTGRTRTVGHGIKK-UHFFFAOYSA-N 0 2 377.462 3.392 40 0 GGABLN Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc1 ZINC000034804510 570544345 /nfs/dbraw/zinc/54/43/45/570544345.db2.gz SKCVDHWEFPVTFE-UHFFFAOYSA-N 0 2 399.497 3.455 40 0 GGABLN COc1cc2nc(C3CCC3)n(NC(=O)c3ccccc3F)c(=O)c2cc1OC ZINC000001365164 570578907 /nfs/dbraw/zinc/57/89/07/570578907.db2.gz JXYSRUDVCPLWOL-UHFFFAOYSA-N 0 2 397.406 3.204 40 0 GGABLN CCSc1ncc(C[N@@H+]2CCc3nc4cc(C(C)(C)C)[n-]n4c(=O)c3C2)cn1 ZINC000012276130 570631995 /nfs/dbraw/zinc/63/19/95/570631995.db2.gz NCVWTYMGDQXXJZ-UHFFFAOYSA-N 0 2 398.536 3.193 40 0 GGABLN CCSc1ncc(C[N@H+]2CCc3nc4cc(C(C)(C)C)[n-]n4c(=O)c3C2)cn1 ZINC000012276130 570631997 /nfs/dbraw/zinc/63/19/97/570631997.db2.gz NCVWTYMGDQXXJZ-UHFFFAOYSA-N 0 2 398.536 3.193 40 0 GGABLN O=S(=O)(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccccc1F ZINC000007421494 570840323 /nfs/dbraw/zinc/84/03/23/570840323.db2.gz YNPGXZFQTNNRMJ-UHFFFAOYSA-N 0 2 386.330 3.226 40 0 GGABLN CCn1c(=O)c2ccc(C(=O)N[C@H](C)c3ccc(F)cc3F)cc2[nH]c1=S ZINC000102173186 570842521 /nfs/dbraw/zinc/84/25/21/570842521.db2.gz CKSGAPIJTNXSDI-SNVBAGLBSA-N 0 2 389.427 3.474 40 0 GGABLN C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261361740 570928493 /nfs/dbraw/zinc/92/84/93/570928493.db2.gz BTHCNXBWUWWLSM-KRWDZBQOSA-O 0 2 393.448 3.085 40 0 GGABLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000008278256 1398819296 /nfs/dbraw/zinc/81/92/96/1398819296.db2.gz GUODQLTULNKAEY-UKTHLTGXSA-N 0 2 385.763 3.223 40 0 GGABLN CCc1ccc(-c2n[nH]c(SCC(=O)NC(=O)c3ccccc3OC)n2)cc1 ZINC000008429455 1398831518 /nfs/dbraw/zinc/83/15/18/1398831518.db2.gz BXXGFLCDIGIUTA-UHFFFAOYSA-N 0 2 396.472 3.091 40 0 GGABLN C[C@@]12C[C@@H](CC(C)(C)C1)N(C(=O)CCNc1nc(Cl)nc3[nH]cnc31)C2 ZINC000009575299 1398860716 /nfs/dbraw/zinc/86/07/16/1398860716.db2.gz UKCUGEGERBYXJZ-ADLMAVQZSA-N 0 2 376.892 3.236 40 0 GGABLN CC[C@@H](C)[C@@H]1C[N@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872662 953686483 /nfs/dbraw/zinc/68/64/83/953686483.db2.gz UFZKJBNBQJQUGW-IERDGZPVSA-N 0 2 395.503 3.461 40 0 GGABLN CC[C@@H](C)[C@@H]1C[N@@H+](Cc2ccc(C)nc2)CCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000575872662 953686488 /nfs/dbraw/zinc/68/64/88/953686488.db2.gz UFZKJBNBQJQUGW-IERDGZPVSA-N 0 2 395.503 3.461 40 0 GGABLN CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000121594480 529943695 /nfs/dbraw/zinc/94/36/95/529943695.db2.gz NNAZBINNDAOISM-UHFFFAOYSA-N 0 2 389.260 3.162 40 0 GGABLN COc1ccc(OC)c(COc2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)c1 ZINC000408983789 532966272 /nfs/dbraw/zinc/96/62/72/532966272.db2.gz CPEVAONSZCGXCD-AEFFLSMTSA-N 0 2 375.446 3.071 40 0 GGABLN CC1=C(C)C[C@H](C(=O)[O-])[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C1 ZINC000004949793 220798574 /nfs/dbraw/zinc/79/85/74/220798574.db2.gz HDXDGJAFSMKENE-ULJFZEHQSA-N 0 2 382.504 3.291 40 0 GGABLN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409097472 533197648 /nfs/dbraw/zinc/19/76/48/533197648.db2.gz MIXDUNHRRZVLHB-UEEORIODSA-N 0 2 376.217 3.297 40 0 GGABLN O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1F ZINC000008053101 221024810 /nfs/dbraw/zinc/02/48/10/221024810.db2.gz BFWJODUPYLEUEL-UHFFFAOYSA-N 0 2 388.758 3.139 40 0 GGABLN C[C@]12C[C@H](CC(C)(C)C1)N(C(=O)CCNc1nc(Cl)nc3[nH]cnc31)C2 ZINC000009575297 221085315 /nfs/dbraw/zinc/08/53/15/221085315.db2.gz UKCUGEGERBYXJZ-VOJFVSQTSA-N 0 2 376.892 3.236 40 0 GGABLN Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)s1 ZINC000012134283 221157939 /nfs/dbraw/zinc/15/79/39/221157939.db2.gz IHKDJYUEHOHSAA-CQSZACIVSA-N 0 2 385.493 3.145 40 0 GGABLN Cc1nc(C)c(C(=O)N2CCC[C@H](c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)s1 ZINC000012134286 221158128 /nfs/dbraw/zinc/15/81/28/221158128.db2.gz IHKDJYUEHOHSAA-AWEZNQCLSA-N 0 2 385.493 3.145 40 0 GGABLN CC(C)CCc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000013453859 221268875 /nfs/dbraw/zinc/26/88/75/221268875.db2.gz ZTJCMRCKALRCHL-UHFFFAOYSA-N 0 2 381.885 3.448 40 0 GGABLN Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(C(=O)[O-])cc3)n2)cc1F ZINC000015675042 221338500 /nfs/dbraw/zinc/33/85/00/221338500.db2.gz IEYRIVVRQKJSFJ-AEFFLSMTSA-N 0 2 397.406 3.190 40 0 biogenic,in-vitro GGABLN Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(C(=O)[O-])cc3)n2)cc1F ZINC000015675042 221338504 /nfs/dbraw/zinc/33/85/04/221338504.db2.gz IEYRIVVRQKJSFJ-AEFFLSMTSA-N 0 2 397.406 3.190 40 0 biogenic,in-vitro GGABLN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1 ZINC000016777208 221370258 /nfs/dbraw/zinc/37/02/58/221370258.db2.gz YCKIBNQQLOZMPQ-UHFFFAOYSA-N 0 2 396.428 3.012 40 0 GGABLN COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)c1 ZINC000016777080 221370476 /nfs/dbraw/zinc/37/04/76/221370476.db2.gz HNSCOXOZVNBRKJ-UHFFFAOYSA-N 0 2 382.445 3.292 40 0 GGABLN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)c(=O)[nH]2)cc1C ZINC000016806885 221372895 /nfs/dbraw/zinc/37/28/95/221372895.db2.gz MCKIRYYFORNVQD-UHFFFAOYSA-N 0 2 382.445 3.297 40 0 GGABLN O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1 ZINC000065739218 222136042 /nfs/dbraw/zinc/13/60/42/222136042.db2.gz KIDBOSZFDKRHNX-OAQYLSRUSA-N 0 2 388.895 3.148 40 0 in-vitro GGABLN O=C(Cc1ccc(F)cc1)N1CCC[C@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377939 222244797 /nfs/dbraw/zinc/24/47/97/222244797.db2.gz UWFKQIYVWRSMCX-INIZCTEOSA-N 0 2 392.438 3.098 40 0 GGABLN O=C(CCc1ccccc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072377695 222245179 /nfs/dbraw/zinc/24/51/79/222245179.db2.gz FXUMCMCOVMJZOW-GOSISDBHSA-N 0 2 388.475 3.349 40 0 GGABLN Cc1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)nc2c1 ZINC000096112300 222381764 /nfs/dbraw/zinc/38/17/64/222381764.db2.gz OPJAVZGZWHPNPI-APWZRJJASA-N 0 2 383.423 3.309 40 0 biogenic,in-vitro GGABLN Cc1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)nc2c1 ZINC000096112300 222381768 /nfs/dbraw/zinc/38/17/68/222381768.db2.gz OPJAVZGZWHPNPI-APWZRJJASA-N 0 2 383.423 3.309 40 0 biogenic,in-vitro GGABLN Cc1ccc2nc(CO[C@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)[nH]c2c1 ZINC000096112300 222381772 /nfs/dbraw/zinc/38/17/72/222381772.db2.gz OPJAVZGZWHPNPI-APWZRJJASA-N 0 2 383.423 3.309 40 0 biogenic,in-vitro GGABLN Cc1ccc2nc(CO[C@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)C[C@H]3F)[nH]c2c1 ZINC000096112300 222381776 /nfs/dbraw/zinc/38/17/76/222381776.db2.gz OPJAVZGZWHPNPI-APWZRJJASA-N 0 2 383.423 3.309 40 0 biogenic,in-vitro GGABLN O=C([O-])CC[C@H](c1ccc(F)cc1)[NH+]1CCN(C(=O)c2cccs2)CC1 ZINC000408613073 534494684 /nfs/dbraw/zinc/49/46/84/534494684.db2.gz XFJDQTZJMHATIK-MRXNPFEDSA-N 0 2 376.453 3.251 40 0 GGABLN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Br)c(C)c1 ZINC000007230216 564233557 /nfs/dbraw/zinc/23/35/57/564233557.db2.gz NMRPPFPYASDUCE-UHFFFAOYSA-N 0 2 390.280 3.406 40 0 GGABLN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(N2CCCCC2)=NC1=O ZINC000021859373 564312075 /nfs/dbraw/zinc/31/20/75/564312075.db2.gz WFBNPSHNYFKTDH-CQSZACIVSA-N 0 2 381.885 3.161 40 0 GGABLN COc1ccc(Cl)cc1NC(=O)CC1SC(N2CCCCC2)=NC1=O ZINC000021859373 564312079 /nfs/dbraw/zinc/31/20/79/564312079.db2.gz WFBNPSHNYFKTDH-CQSZACIVSA-N 0 2 381.885 3.161 40 0 GGABLN Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1 ZINC000028577716 564363386 /nfs/dbraw/zinc/36/33/86/564363386.db2.gz UKHLYZASXVSHQA-UHFFFAOYSA-N 0 2 396.515 3.117 40 0 GGABLN Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C ZINC000028577717 564363831 /nfs/dbraw/zinc/36/38/31/564363831.db2.gz MMMGHYXJFHFFIV-UHFFFAOYSA-N 0 2 396.515 3.117 40 0 GGABLN Cc1ccc(O)c(S(=O)(=O)Nc2ccc([S@](=O)C(F)(F)F)cc2)c1 ZINC000079001701 564866049 /nfs/dbraw/zinc/86/60/49/564866049.db2.gz DLTZQSYXSZBXHA-HSZRJFAPSA-N 0 2 379.381 3.129 40 0 GGABLN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000223328024 565908737 /nfs/dbraw/zinc/90/87/37/565908737.db2.gz BJBNIIDMZYNPCN-UHFFFAOYSA-N 0 2 389.216 3.237 40 0 GGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000223428488 565908874 /nfs/dbraw/zinc/90/88/74/565908874.db2.gz OVTJHFZETYVPPJ-UHFFFAOYSA-N 0 2 388.214 3.176 40 0 GGABLN Cc1ccc(CC(=O)N[C@H](C)c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)cc1 ZINC000100769379 570277386 /nfs/dbraw/zinc/27/73/86/570277386.db2.gz XIJBXTVZXPQTNR-OAHLLOKOSA-N 0 2 394.475 3.057 40 0 GGABLN CCn1c(=O)c([C@]2(C)N=NC(S)N2c2ccc(C)cc2)c(O)c2ccccc21 ZINC000104807802 570303534 /nfs/dbraw/zinc/30/35/34/570303534.db2.gz PLRGSSBSUGHWEM-OAQYLSRUSA-N 0 2 394.500 3.107 40 0 GGABLN Cc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000035092947 570347754 /nfs/dbraw/zinc/34/77/54/570347754.db2.gz DRDQTRIMAZCCRT-IOASZLSFSA-N 0 2 384.379 3.160 40 0 GGABLN O=c1[nH]c2ccccc2nc(C(F)(F)F)c1=NNc1cc(-c2ccccc2)[nH]n1 ZINC000003849170 570352273 /nfs/dbraw/zinc/35/22/73/570352273.db2.gz MCTNNPHCKOVSCO-UHFFFAOYSA-N 0 2 398.348 3.260 40 0 GGABLN COc1ccc(C)cc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(C)=O ZINC000223254430 570453172 /nfs/dbraw/zinc/45/31/72/570453172.db2.gz KBGHCFLRTGJVFK-UHFFFAOYSA-N 0 2 379.434 3.024 40 0 GGABLN CCOc1ccccc1NS(=O)(=O)c1cc2oc(=O)n(CC)c2cc1Cl ZINC000223364346 570461683 /nfs/dbraw/zinc/46/16/83/570461683.db2.gz RFJVTTXEPVYGPF-UHFFFAOYSA-N 0 2 396.852 3.467 40 0 GGABLN COc1ccc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c(OC)c1 ZINC000224528717 570516730 /nfs/dbraw/zinc/51/67/30/570516730.db2.gz ISLOIDMWVZZEGM-UHFFFAOYSA-N 0 2 377.462 3.392 40 0 GGABLN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2-c1ccccc1 ZINC000008570095 570535007 /nfs/dbraw/zinc/53/50/07/570535007.db2.gz RGPXTWRSISQBFR-CQSZACIVSA-N 0 2 382.807 3.296 40 0 GGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(C2CCCCC2)C1=O ZINC000101983859 570718659 /nfs/dbraw/zinc/71/86/59/570718659.db2.gz NZWWQXLHNLUEHC-CQSZACIVSA-N 0 2 394.431 3.203 40 0 GGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101983780 570718740 /nfs/dbraw/zinc/71/87/40/570718740.db2.gz XGLNJEZNRCAZMB-CQSZACIVSA-N 0 2 388.383 3.075 40 0 GGABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000007055311 570756054 /nfs/dbraw/zinc/75/60/54/570756054.db2.gz DKJACHHUBBQCFC-UHFFFAOYSA-N 0 2 393.461 3.462 40 0 GGABLN O=C1SC(=Cc2ccc(F)cc2)C(=O)N1c1cc(O)n(-c2ccccc2)c1O ZINC000100859894 570777089 /nfs/dbraw/zinc/77/70/89/570777089.db2.gz NSZRAGOVACGREH-CCAPLTMGSA-N 0 2 396.399 3.194 40 0 GGABLN COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1 ZINC000004214702 1398383074 /nfs/dbraw/zinc/38/30/74/1398383074.db2.gz XMSXOLDPMGMWTH-KRWDZBQOSA-N 0 2 397.456 3.055 40 0 investigational GGABLN CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1Cl ZINC000006345880 1398544113 /nfs/dbraw/zinc/54/41/13/1398544113.db2.gz RBBQDZKLBCBDRG-RIYZIHGNSA-N 0 2 385.807 3.189 40 0 GGABLN COc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1C(C)C ZINC000006961416 1398576644 /nfs/dbraw/zinc/57/66/44/1398576644.db2.gz PMGVVUYZBBQCSS-LICLKQGHSA-N 0 2 379.416 3.188 40 0 GGABLN COc1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3C)c2)cc1OC ZINC000014224849 1399093374 /nfs/dbraw/zinc/09/33/74/1399093374.db2.gz MPNHMFGJDZWZPZ-UHFFFAOYSA-N 0 2 387.461 3.058 40 0 GGABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3c(ccc(C)c3C)s2)cc1 ZINC000028221479 1400140597 /nfs/dbraw/zinc/14/05/97/1400140597.db2.gz QCNGTLYMYCOOJU-UHFFFAOYSA-N 0 2 375.475 3.094 40 0 GGABLN COc1ccc(OC)c(S(=O)(=O)Nc2nc3c(ccc(C)c3C)s2)c1 ZINC000028221517 1400140710 /nfs/dbraw/zinc/14/07/10/1400140710.db2.gz PLOVLTDPPCOVRS-UHFFFAOYSA-N 0 2 378.475 3.153 40 0 GGABLN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccccc2s1 ZINC000028248272 1400143096 /nfs/dbraw/zinc/14/30/96/1400143096.db2.gz YQPZKBGNIAISNI-UHFFFAOYSA-N 0 2 391.474 3.454 40 0 GGABLN