smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000009323443 518837123 /nfs/dbraw/zinc/83/71/23/518837123.db2.gz JNYJQVAJWWGEJE-LICLKQGHSA-N -1 0 447.274 4.349 50 30 IIEARM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccccc2-c2ccccc2C#N)c1 ZINC000012735703 520804759 /nfs/dbraw/zinc/80/47/59/520804759.db2.gz GSKUEBIAKRGKFQ-UHFFFAOYSA-N -1 0 449.532 4.214 50 30 IIEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000085959519 521522821 /nfs/dbraw/zinc/52/28/21/521522821.db2.gz YJSXIDFFNFNFGS-LTRAUPRXSA-N -1 0 431.901 4.018 50 30 IIEARM COc1ccccc1C=C(C(=O)OCC([O-])=C(C#N)c1nc(C)cs1)c1ccccc1 ZINC000012689226 524312103 /nfs/dbraw/zinc/31/21/03/524312103.db2.gz QDCMJRIHCXJLPX-QDDTUJKSSA-N -1 0 432.501 4.420 50 30 IIEARM COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459028 556089300 /nfs/dbraw/zinc/08/93/00/556089300.db2.gz LHMBYMXCGFUSMW-DKUDOZJNSA-N -1 0 449.503 4.318 50 30 IIEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008818011 556218359 /nfs/dbraw/zinc/21/83/59/556218359.db2.gz NKBJYAGIAMKBNQ-FQEVSTJZSA-N -1 0 444.399 4.076 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000009331717 556283020 /nfs/dbraw/zinc/28/30/20/556283020.db2.gz YGAUXFKOTBCUCN-AWQFTUOYSA-N -1 0 449.876 4.077 50 30 IIEARM C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000032833539 556417659 /nfs/dbraw/zinc/41/76/59/556417659.db2.gz HYEFEAMVUZKYAH-HUUCEWRRSA-N -1 0 431.945 4.416 50 30 IIEARM Cc1ccccc1NC(=O)c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])c([N+](=O)[O-])c1 ZINC000016184438 556587510 /nfs/dbraw/zinc/58/75/10/556587510.db2.gz XUCMLMRQSCZECR-WSDLNYQXSA-N -1 0 435.396 4.215 50 30 IIEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)cc(OC)c1OC ZINC000017017164 556653279 /nfs/dbraw/zinc/65/32/79/556653279.db2.gz KFSKLGINJNBSOS-WSDLNYQXSA-N -1 0 428.514 4.303 50 30 IIEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069894 557223339 /nfs/dbraw/zinc/22/33/39/557223339.db2.gz JQTKQDOGNHXBPQ-DPGTYXLWSA-N -1 0 442.309 4.050 50 30 IIEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000100114429 557240770 /nfs/dbraw/zinc/24/07/70/557240770.db2.gz GVEQZWALRIJMGY-QXMHVHEDSA-N -1 0 442.928 4.356 50 30 IIEARM COc1cc2c(cc1OC)[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000018199132 557250715 /nfs/dbraw/zinc/25/07/15/557250715.db2.gz NHYDAWFQWDJGDF-QHCPKHFHSA-N -1 0 437.492 4.368 50 30 IIEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101766423 557295786 /nfs/dbraw/zinc/29/57/86/557295786.db2.gz VFTPTLHUJUAYAX-FQEVSTJZSA-N -1 0 449.532 4.185 50 30 IIEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000102571178 557354699 /nfs/dbraw/zinc/35/46/99/557354699.db2.gz PULUQAXXLQQPKX-DPEHCCBOSA-N -1 0 445.497 4.399 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102597556 557357389 /nfs/dbraw/zinc/35/73/89/557357389.db2.gz PXDFJVDFKOXMAE-UYTDBDHRSA-N -1 0 441.509 4.334 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102616042 557359304 /nfs/dbraw/zinc/35/93/04/557359304.db2.gz RBYRNYOYUHYJMV-NHFXJNLRSA-N -1 0 445.387 4.129 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102797385 557388719 /nfs/dbraw/zinc/38/87/19/557388719.db2.gz IPCHJEZGCOSAQO-HVESIFNPSA-N -1 0 425.897 4.435 50 30 IIEARM N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1[N-]S(=O)(=O)c1ccccc1 ZINC000002302986 562926874 /nfs/dbraw/zinc/92/68/74/562926874.db2.gz WCUGRBUGWLSTAF-UHFFFAOYSA-N -1 0 439.500 4.305 50 30 IIEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006407762 562946721 /nfs/dbraw/zinc/94/67/21/562946721.db2.gz CTBRCXNQCGEARW-SFHVURJKSA-N -1 0 437.477 4.096 50 30 IIEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)nn1 ZINC000006060024 568820048 /nfs/dbraw/zinc/82/00/48/568820048.db2.gz MCTLNHCILWCHTR-SRZZPIQSSA-N -1 0 437.308 4.343 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001464665 568820051 /nfs/dbraw/zinc/82/00/51/568820051.db2.gz MYUDHYRLTJGRIV-KRWDZBQOSA-N -1 0 441.896 4.291 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000006279749 568881626 /nfs/dbraw/zinc/88/16/26/568881626.db2.gz OHQVHZWNVHOHMQ-GOSISDBHSA-N -1 0 440.452 4.082 50 30 IIEARM CC(=O)C(=N[N-]c1cc(-c2ccccc2)[nH]n1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000252588349 569191573 /nfs/dbraw/zinc/19/15/73/569191573.db2.gz AAZROKPZECYJHF-UHFFFAOYSA-N -1 0 430.493 4.196 50 30 IIEARM CCOc1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000252631821 569204619 /nfs/dbraw/zinc/20/46/19/569204619.db2.gz VMRJYEXYLPRADO-UHFFFAOYSA-N -1 0 429.436 4.213 50 30 IIEARM O=S(=O)([N-]c1ccc(O)cc1)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F ZINC000019943899 569332175 /nfs/dbraw/zinc/33/21/75/569332175.db2.gz WLLWEYRBXUQRMR-UHFFFAOYSA-N -1 0 425.281 4.320 50 30 IIEARM O=C(N=S(=O)([O-])c1cnccc1Sc1ccccc1Cl)NC1CCCCC1 ZINC000096593862 569402023 /nfs/dbraw/zinc/40/20/23/569402023.db2.gz ZMYZMVIKCKQIFE-UHFFFAOYSA-N -1 0 425.963 4.411 50 30 IIEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000004130680 569460308 /nfs/dbraw/zinc/46/03/08/569460308.db2.gz FHNOUUKJYYBMRX-WABGWXMBSA-N -1 0 437.481 4.218 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Br)c2)no1 ZINC000008827558 569477748 /nfs/dbraw/zinc/47/77/48/569477748.db2.gz KVXUXRIHTZLHQJ-QGZVFWFLSA-N -1 0 443.253 4.430 50 30 IIEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1C(F)(F)F ZINC000009042069 569497686 /nfs/dbraw/zinc/49/76/86/569497686.db2.gz IWKUSQABNCKMAZ-LBPRGKRZSA-N -1 0 444.438 4.447 50 30 IIEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009359990 569525754 /nfs/dbraw/zinc/52/57/54/569525754.db2.gz DXGSOSQRAGPJBF-HXUWFJFHSA-N -1 0 444.399 4.076 50 30 IIEARM CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009411366 569531557 /nfs/dbraw/zinc/53/15/57/569531557.db2.gz NEARUSQJPCYZHK-LJQANCHMSA-N -1 0 440.477 4.235 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000009437321 569534962 /nfs/dbraw/zinc/53/49/62/569534962.db2.gz WYYQPFOXTWBFNI-NRFANRHFSA-N -1 0 434.423 4.470 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2F)s1 ZINC000009540894 569545833 /nfs/dbraw/zinc/54/58/33/569545833.db2.gz LBEXCFGVJXJLGI-OAHLLOKOSA-N -1 0 445.497 4.474 50 30 IIEARM C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000015306029 518836904 /nfs/dbraw/zinc/83/69/04/518836904.db2.gz OPEYIKKTPQCDDY-PJXFJRINSA-N -1 0 443.912 4.185 50 30 IIEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)c(OC)c2)C1=O ZINC000013517472 518838629 /nfs/dbraw/zinc/83/86/29/518838629.db2.gz WQBCGLLBVNVCMG-STZFKDTASA-N -1 0 442.471 4.075 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)cc2[n-]c1=S ZINC000012522524 519161387 /nfs/dbraw/zinc/16/13/87/519161387.db2.gz DOYQODVGGGTXKT-UHFFFAOYSA-N -1 0 428.901 4.109 50 30 IIEARM CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000013475049 519758337 /nfs/dbraw/zinc/75/83/37/519758337.db2.gz NIJDYRWVCFKWIL-IEMAJDPISA-N -1 0 445.556 4.297 50 30 IIEARM CCc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1 ZINC000015974054 523877331 /nfs/dbraw/zinc/87/73/31/523877331.db2.gz UXDAOVPXEVJGSK-BUHFOSPRSA-N -1 0 425.510 4.463 50 30 IIEARM COc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000252680373 524683030 /nfs/dbraw/zinc/68/30/30/524683030.db2.gz ZQVDNBHWHFCYCO-UHFFFAOYSA-N -1 0 429.192 4.240 50 30 IIEARM COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4C(=O)[O-])c3NC3=C2C(=O)CCC3)cc1 ZINC000018199210 525277072 /nfs/dbraw/zinc/27/70/72/525277072.db2.gz KSZAGXBLABZFCS-JOCHJYFZSA-N -1 0 429.476 4.452 50 30 IIEARM Cc1cc(-c2ccccc2)nc(N=NCc2cc([N+](=O)[O-])cc(Br)c2[O-])n1 ZINC000036470745 526043171 /nfs/dbraw/zinc/04/31/71/526043171.db2.gz YKVVSZIRJQKNIN-KEBDBYFISA-N -1 0 428.246 4.274 50 30 IIEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069962 526955878 /nfs/dbraw/zinc/95/58/78/526955878.db2.gz PCEBJUBIXOFVSH-YDJIHCHBSA-N -1 0 449.304 4.466 50 30 IIEARM COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000001181840 555672218 /nfs/dbraw/zinc/67/22/18/555672218.db2.gz OIINNTJTTNUORI-UHFFFAOYSA-N -1 0 440.496 4.282 50 30 IIEARM CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000001851764 555720877 /nfs/dbraw/zinc/72/08/77/555720877.db2.gz BGZZWXTVIYUUEY-UHFFFAOYSA-N -1 0 438.767 4.324 50 30 in-vitro IIEARM COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459030 556089340 /nfs/dbraw/zinc/08/93/40/556089340.db2.gz VTLLDAOHJMUHSG-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000008740877 556206518 /nfs/dbraw/zinc/20/65/18/556206518.db2.gz BTWFHVFPVWUYSE-HNNXBMFYSA-N -1 0 442.294 4.084 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 ZINC000009363627 556285738 /nfs/dbraw/zinc/28/57/38/556285738.db2.gz OPGNNIJFOGEAQZ-INIZCTEOSA-N -1 0 429.860 4.422 50 30 IIEARM O=C([O-])c1ccc(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)nc1 ZINC000328591277 557020966 /nfs/dbraw/zinc/02/09/66/557020966.db2.gz CWUQJGOXNPUAFC-UHFFFAOYSA-N -1 0 443.503 4.492 50 30 IIEARM CC(=O)[C@H](C(=O)Nc1ccccc1)[C@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000103119145 557312931 /nfs/dbraw/zinc/31/29/31/557312931.db2.gz VIVNKSWALYPTLZ-ZRBLBEILSA-N -1 0 426.472 4.191 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2F)cc1 ZINC000102528399 557354112 /nfs/dbraw/zinc/35/41/12/557354112.db2.gz LXUMMRIRONIKOX-JBCNATCCSA-N -1 0 431.419 4.459 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(SC)cc2)s1 ZINC000102582307 557355430 /nfs/dbraw/zinc/35/54/30/557355430.db2.gz WSBANJVIZRUDSD-SXWSKBOKSA-N -1 0 445.547 4.201 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)s1 ZINC000102656135 557361637 /nfs/dbraw/zinc/36/16/37/557361637.db2.gz YASYMYDOHDHLKU-DPEHCCBOSA-N -1 0 427.482 4.025 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804175 557386468 /nfs/dbraw/zinc/38/64/68/557386468.db2.gz AJXDRFLUFAPINL-NHFXJNLRSA-N -1 0 445.387 4.264 50 30 IIEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102797477 557388664 /nfs/dbraw/zinc/38/86/64/557388664.db2.gz ASEACWVWSUBRFR-WOOAAIBNSA-N -1 0 435.505 4.180 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102861509 557402201 /nfs/dbraw/zinc/40/22/01/557402201.db2.gz QFTPHPPIDOEECW-HVESIFNPSA-N -1 0 425.897 4.435 50 30 IIEARM CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102894150 557406051 /nfs/dbraw/zinc/40/60/51/557406051.db2.gz GXYUROXPNPKXHU-LFVOPCPISA-N -1 0 440.477 4.078 50 30 IIEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000102925143 557409686 /nfs/dbraw/zinc/40/96/86/557409686.db2.gz BCNYPRIMYOCPTN-GROYHEBESA-N -1 0 442.880 4.137 50 30 IIEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1cccs1 ZINC000000934477 568638782 /nfs/dbraw/zinc/63/87/82/568638782.db2.gz CXOIVPUIRGLDEC-ZDUSSCGKSA-N -1 0 448.323 4.145 50 30 IIEARM C#CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000096308773 568792952 /nfs/dbraw/zinc/79/29/52/568792952.db2.gz COXQVDBEMQQDOE-VWLOTQADSA-N -1 0 441.483 4.233 50 30 IIEARM O=C([O-])[C@H](CS)NC(=O)[C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 ZINC000011688716 568795575 /nfs/dbraw/zinc/79/55/75/568795575.db2.gz VOWIUTIDACTQDT-ZFWWWQNUSA-N -1 0 438.983 4.282 50 30 IIEARM C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)SC1=S ZINC000015011424 568827832 /nfs/dbraw/zinc/82/78/32/568827832.db2.gz AVLHMOHUMJNFOL-UXBLZVDNSA-N -1 0 435.162 4.304 50 30 IIEARM C=CCN1C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)SC1=S ZINC000001206557 568833503 /nfs/dbraw/zinc/83/35/03/568833503.db2.gz AVLHMOHUMJNFOL-POHAHGRESA-N -1 0 435.162 4.304 50 30 IIEARM CCOc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252612468 569197373 /nfs/dbraw/zinc/19/73/73/569197373.db2.gz IUCOHGDOMBLBST-UHFFFAOYSA-N -1 0 429.436 4.213 50 30 IIEARM Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2Cc2ccco2)cc1 ZINC000002284768 569263703 /nfs/dbraw/zinc/26/37/03/569263703.db2.gz BHTCJZPJFGFMTD-UHFFFAOYSA-N -1 0 443.488 4.207 50 30 IIEARM N#Cc1ccc(C[C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000002385901 569290678 /nfs/dbraw/zinc/29/06/78/569290678.db2.gz YEHSIHZGTLVMLZ-LJQANCHMSA-N -1 0 426.472 4.483 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1F ZINC000009010544 569292999 /nfs/dbraw/zinc/29/29/99/569292999.db2.gz VJZUYMTWMJBRGS-NSFRLNINSA-N -1 0 437.467 4.449 50 30 IIEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C(C)C)cc1)O2 ZINC000002432539 569303549 /nfs/dbraw/zinc/30/35/49/569303549.db2.gz QIKRRAPBQAFWIL-HAHDFKILSA-N -1 0 425.525 4.227 50 30 IIEARM CCCO[C@]1([N-]S(=O)(=O)c2ccccc2)c2ccccc2C(=O)C(Cl)=C1Cl ZINC000008765691 569474798 /nfs/dbraw/zinc/47/47/98/569474798.db2.gz UFUHSNAGRHCRTA-LJQANCHMSA-N -1 0 426.321 4.130 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Br)c2)no1 ZINC000008827559 569477700 /nfs/dbraw/zinc/47/77/00/569477700.db2.gz KVXUXRIHTZLHQJ-KRWDZBQOSA-N -1 0 443.253 4.430 50 30 IIEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3OC)cc2OCC(C)(C)C1=O ZINC000009167024 569508980 /nfs/dbraw/zinc/50/89/80/569508980.db2.gz ZAXLRIADFIQKGX-UHFFFAOYSA-N -1 0 444.553 4.050 50 30 IIEARM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)ccc3OCC)ccc2OCC(C)(C)C1=O ZINC000009171368 569509356 /nfs/dbraw/zinc/50/93/56/569509356.db2.gz HPCYVKMHOKLJSX-UHFFFAOYSA-N -1 0 444.553 4.132 50 30 IIEARM CCOC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000009348736 569524568 /nfs/dbraw/zinc/52/45/68/569524568.db2.gz DRGLATLEPURLTM-VYIQYICTSA-N -1 0 442.475 4.091 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)s1 ZINC000009510424 569542758 /nfs/dbraw/zinc/54/27/58/569542758.db2.gz VOTIRMDOGKNBQM-OAHLLOKOSA-N -1 0 427.482 4.182 50 30 IIEARM COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(C)cc2oc(=O)c3c(c2c1[O-])CCC3 ZINC000012296944 522816538 /nfs/dbraw/zinc/81/65/38/522816538.db2.gz LACOCQAQAUXRNF-CMDGGOBGSA-N -1 0 436.460 4.218 50 30 biogenic IIEARM COc1ccccc1[C@@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000013404125 524743064 /nfs/dbraw/zinc/74/30/64/524743064.db2.gz VWRQZICNWDVWJO-RFAWQRTRSA-N -1 0 449.503 4.318 50 30 IIEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069891 526953564 /nfs/dbraw/zinc/95/35/64/526953564.db2.gz JQTKQDOGNHXBPQ-FPUHYBSFSA-N -1 0 442.309 4.050 50 30 IIEARM Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012349141 527553584 /nfs/dbraw/zinc/55/35/84/527553584.db2.gz QXYQSJNQOOKOHD-QHCPKHFHSA-N -1 0 429.476 4.209 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006458986 556089214 /nfs/dbraw/zinc/08/92/14/556089214.db2.gz IEFHKWMRDRSTGJ-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000008817300 556218093 /nfs/dbraw/zinc/21/80/93/556218093.db2.gz YUXLPPCXYSONBT-INIZCTEOSA-N -1 0 441.852 4.488 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009046404 556242743 /nfs/dbraw/zinc/24/27/43/556242743.db2.gz FIEFWWDEICTJSX-SFHVURJKSA-N -1 0 439.468 4.167 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009243269 556266677 /nfs/dbraw/zinc/26/66/77/556266677.db2.gz YDSQAXXPYYMIQC-BUXKBTBVSA-N -1 0 436.464 4.389 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009243266 556266714 /nfs/dbraw/zinc/26/67/14/556266714.db2.gz YDSQAXXPYYMIQC-CWTRNNRKSA-N -1 0 436.464 4.389 50 30 IIEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000009763878 556308482 /nfs/dbraw/zinc/30/84/82/556308482.db2.gz HXWZUXUXGWBLBQ-FQEVSTJZSA-N -1 0 436.851 4.232 50 30 IIEARM CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009850038 556313834 /nfs/dbraw/zinc/31/38/34/556313834.db2.gz OAQRJWRDMCSANH-LTRAUPRXSA-N -1 0 431.901 4.018 50 30 IIEARM N#CC(c1nc(-c2ccc(Br)cc2)cs1)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000033853726 556642855 /nfs/dbraw/zinc/64/28/55/556642855.db2.gz KZAXRKVOZCFFGH-AWEZNQCLSA-N -1 0 444.335 4.371 50 30 IIEARM CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)ccc1OCC(=O)[O-] ZINC000018254846 556688440 /nfs/dbraw/zinc/68/84/40/556688440.db2.gz WVVAVLXFJYMBNQ-XDHOZWIPSA-N -1 0 426.494 4.003 50 30 IIEARM CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1 ZINC000018286388 556689467 /nfs/dbraw/zinc/68/94/67/556689467.db2.gz FTCXQKGKVBUCMC-YPKPFQOOSA-N -1 0 441.509 4.299 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000000796042 557204927 /nfs/dbraw/zinc/20/49/27/557204927.db2.gz NLNNUNLSZWZAKH-IBGZPJMESA-N -1 0 448.456 4.386 50 30 IIEARM CC1(C)CC(=O)C(C(c2cc([N+](=O)[O-])ccc2[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100003706 557236953 /nfs/dbraw/zinc/23/69/53/557236953.db2.gz TWUHEIIWRXSORR-LJQANCHMSA-N -1 0 429.469 4.160 50 30 IIEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000100438885 557261427 /nfs/dbraw/zinc/26/14/27/557261427.db2.gz QKEXVHYWWUXESV-OAQYLSRUSA-N -1 0 441.439 4.386 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 ZINC000101288036 557268138 /nfs/dbraw/zinc/26/81/38/557268138.db2.gz PILJPTYWYSDKLE-WOOAAIBNSA-N -1 0 436.464 4.473 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102532004 557343470 /nfs/dbraw/zinc/34/34/70/557343470.db2.gz ZDNYKBOHQQABJY-JBCNATCCSA-N -1 0 431.419 4.459 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102617137 557359261 /nfs/dbraw/zinc/35/92/61/557359261.db2.gz JKVAFDXUHJNYRC-REQDGWNSSA-N -1 0 433.511 4.087 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000102617130 557359286 /nfs/dbraw/zinc/35/92/86/557359286.db2.gz JKVAFDXUHJNYRC-MNWMYKRDSA-N -1 0 433.511 4.087 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102804419 557386454 /nfs/dbraw/zinc/38/64/54/557386454.db2.gz JQQHJYDIPRKXTM-NHFXJNLRSA-N -1 0 445.387 4.264 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102799451 557389833 /nfs/dbraw/zinc/38/98/33/557389833.db2.gz VMIBLMZAMAXTJF-SELCWUDQSA-N -1 0 439.468 4.011 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000102881834 557408093 /nfs/dbraw/zinc/40/80/93/557408093.db2.gz NLUXHGGVSHOLTL-YDJIHCHBSA-N -1 0 427.884 4.407 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000104192933 557452907 /nfs/dbraw/zinc/45/29/07/557452907.db2.gz INGBJXWRFMDCQU-ZHHPLPSFSA-N -1 0 437.536 4.406 50 30 IIEARM Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1 ZINC000000944503 562919741 /nfs/dbraw/zinc/91/97/41/562919741.db2.gz DMZUKUUYYIHXNG-YYADALCUSA-N -1 0 446.484 4.064 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Cl)c2)s1 ZINC000009013461 562966651 /nfs/dbraw/zinc/96/66/51/562966651.db2.gz XMPWVCLFLGKPGP-CYBMUJFWSA-N -1 0 433.898 4.289 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009320296 562969310 /nfs/dbraw/zinc/96/93/10/562969310.db2.gz LQLTXICPQFVKRR-OAHLLOKOSA-N -1 0 443.481 4.331 50 30 IIEARM COc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O ZINC000001386141 568784684 /nfs/dbraw/zinc/78/46/84/568784684.db2.gz VKCHOSUHLJFCPR-OEXZBZRSSA-N -1 0 425.790 4.357 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000009311374 568818003 /nfs/dbraw/zinc/81/80/03/568818003.db2.gz CEFOQIYFZDEIRR-LICLKQGHSA-N -1 0 440.883 4.197 50 30 IIEARM COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000252590858 569192563 /nfs/dbraw/zinc/19/25/63/569192563.db2.gz AWDNRKHVVIDIEB-KHUUNVOJSA-N -1 0 426.494 4.009 50 30 IIEARM O=[N+]([O-])c1ccc(N=Cc2cc(Br)cc(I)c2[O-])cc1 ZINC000252620466 569199310 /nfs/dbraw/zinc/19/93/10/569199310.db2.gz MEPGFXSCMACINL-UHFFFAOYSA-N -1 0 447.026 4.418 50 30 IIEARM CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252679492 569210623 /nfs/dbraw/zinc/21/06/23/569210623.db2.gz NIJDYRWVCFKWIL-KPFXFDDGSA-N -1 0 445.556 4.297 50 30 biogenic IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008996957 569495887 /nfs/dbraw/zinc/49/58/87/569495887.db2.gz GGBDHFULBOIHEO-FQEVSTJZSA-N -1 0 449.419 4.073 50 30 IIEARM CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533557 519758105 /nfs/dbraw/zinc/75/81/05/519758105.db2.gz NIJDYRWVCFKWIL-DDTKIYCKSA-N -1 0 445.556 4.297 50 30 biogenic IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009013644 526228178 /nfs/dbraw/zinc/22/81/78/526228178.db2.gz JTCOEEUNYYRNNW-INIZCTEOSA-N -1 0 441.509 4.490 50 30 IIEARM O=C(C=Cc1cnn(-c2ccccc2)c1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000097127666 527159099 /nfs/dbraw/zinc/15/90/99/527159099.db2.gz VWMAIZFYIKZDJM-VURMDHGXSA-N -1 0 438.328 4.055 50 30 IIEARM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCC(=O)[O-])C1=O ZINC000008436853 556173368 /nfs/dbraw/zinc/17/33/68/556173368.db2.gz LCJSSAROMZUTKQ-PDGQHHTCSA-N -1 0 439.489 4.002 50 30 IIEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000008740878 556206599 /nfs/dbraw/zinc/20/65/99/556206599.db2.gz BTWFHVFPVWUYSE-OAHLLOKOSA-N -1 0 442.294 4.084 50 30 IIEARM N#CC(c1nc(-c2ccc(Br)cc2)cs1)=C1[N-]S(=O)(=O)c2ccccc21 ZINC000033853724 556642903 /nfs/dbraw/zinc/64/29/03/556642903.db2.gz KZAXRKVOZCFFGH-CQSZACIVSA-N -1 0 444.335 4.371 50 30 IIEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1 ZINC000013723762 556718989 /nfs/dbraw/zinc/71/89/89/556718989.db2.gz VKNHJUSFTAYGKK-QGZVFWFLSA-N -1 0 441.896 4.291 50 30 IIEARM CCOc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCC(=O)[O-] ZINC000016688969 556950670 /nfs/dbraw/zinc/95/06/70/556950670.db2.gz WUZZHBRNZLLECX-YVLHZVERSA-N -1 0 432.885 4.094 50 30 IIEARM Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)cc1 ZINC000100822383 557188458 /nfs/dbraw/zinc/18/84/58/557188458.db2.gz DMZUKUUYYIHXNG-QLYXXIJNSA-N -1 0 446.484 4.064 50 30 IIEARM O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062657 557219015 /nfs/dbraw/zinc/21/90/15/557219015.db2.gz DWPMSYYRORVQNN-LFVOPCPISA-N -1 0 435.277 4.470 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1 ZINC000101231638 557264040 /nfs/dbraw/zinc/26/40/40/557264040.db2.gz HTYDQUVPKSRUDV-SELCWUDQSA-N -1 0 428.282 4.065 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000101325234 557273697 /nfs/dbraw/zinc/27/36/97/557273697.db2.gz VLBMHLCAWNSEGB-IDTYTIONSA-N -1 0 443.481 4.175 50 30 IIEARM CC(=O)[C@H](C(=O)Nc1ccccc1)[C@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000101403576 557292467 /nfs/dbraw/zinc/29/24/67/557292467.db2.gz VIVNKSWALYPTLZ-YTFSRNRJSA-N -1 0 426.472 4.191 50 30 IIEARM COc1ccc(C)cc1N=Nc1c(N)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000102846101 557309321 /nfs/dbraw/zinc/30/93/21/557309321.db2.gz VTRXEFZDIBFVGG-OEAKJJBVSA-N -1 0 426.691 4.051 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)s1 ZINC000102369068 557318684 /nfs/dbraw/zinc/31/86/84/557318684.db2.gz GRRMPWRNJGLDNI-WOOAAIBNSA-N -1 0 435.505 4.260 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(SC)cc2)s1 ZINC000102582316 557355442 /nfs/dbraw/zinc/35/54/42/557355442.db2.gz WSBANJVIZRUDSD-MRPLLJTBSA-N -1 0 445.547 4.201 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102708850 557367549 /nfs/dbraw/zinc/36/75/49/557367549.db2.gz GSUYKDKUADUWJA-WOOAAIBNSA-N -1 0 435.867 4.155 50 30 IIEARM C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000102779688 557382284 /nfs/dbraw/zinc/38/22/84/557382284.db2.gz JSCUHTQHVLVMSW-MHWRWJLKSA-N -1 0 426.856 4.418 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102799448 557389704 /nfs/dbraw/zinc/38/97/04/557389704.db2.gz VMIBLMZAMAXTJF-GHNGSUTGSA-N -1 0 439.468 4.011 50 30 IIEARM Cc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)c1 ZINC000044859038 557538286 /nfs/dbraw/zinc/53/82/86/557538286.db2.gz JWBUTMYMYVNTOQ-QFIPXVFZSA-N -1 0 442.475 4.164 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(SC)cc2)s1 ZINC000008969363 562966304 /nfs/dbraw/zinc/96/63/04/562966304.db2.gz ZJNTWTZKDYBZBX-CQSZACIVSA-N -1 0 445.547 4.358 50 30 IIEARM COc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000015859805 563018120 /nfs/dbraw/zinc/01/81/20/563018120.db2.gz RMBOSHBAPYVJPO-UHFFFAOYSA-N -1 0 426.885 4.114 50 30 IIEARM O=C([O-])[C@H](CS)NC(=O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 ZINC000003785775 568790337 /nfs/dbraw/zinc/79/03/37/568790337.db2.gz VOWIUTIDACTQDT-DZGCQCFKSA-N -1 0 438.983 4.282 50 30 IIEARM CCOC(=O)c1csc(=NNC(=CC(=O)c2ccc(OCC)cc2)C(F)(F)F)[n-]1 ZINC000001414990 568790549 /nfs/dbraw/zinc/79/05/49/568790549.db2.gz JJUGWNATRWXLGD-HAHDFKILSA-N -1 0 429.420 4.322 50 30 IIEARM Cc1ccc(S(=O)(=O)N=C(Nc2ccc(O)c(C(=O)[O-])c2)c2ccc(Cl)cc2)cc1 ZINC000006143303 568845689 /nfs/dbraw/zinc/84/56/89/568845689.db2.gz XTUATXDCUJNOAC-UHFFFAOYSA-N -1 0 444.896 4.300 50 30 IIEARM COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000002212539 569201758 /nfs/dbraw/zinc/20/17/58/569201758.db2.gz ZWPBIBKKLAZXPJ-PMDYYOJLSA-N -1 0 447.310 4.390 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008742933 569473059 /nfs/dbraw/zinc/47/30/59/569473059.db2.gz GNTPFUCDOGMFOZ-HXUWFJFHSA-N -1 0 449.419 4.073 50 30 IIEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2C(F)(F)F)nc1-c1ccccc1 ZINC000008844186 569478577 /nfs/dbraw/zinc/47/85/77/569478577.db2.gz JEDLNFGJKQHJCF-UHFFFAOYSA-N -1 0 430.411 4.470 50 30 IIEARM COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000009042100 569497666 /nfs/dbraw/zinc/49/76/66/569497666.db2.gz DXPZJIWTGIHTJO-UHFFFAOYSA-N -1 0 440.912 4.422 50 30 IIEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)c1C#N ZINC000009223087 569512884 /nfs/dbraw/zinc/51/28/84/569512884.db2.gz VWAUYDMQIBEWEA-UHFFFAOYSA-N -1 0 446.557 4.486 50 30 IIEARM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063476 518938569 /nfs/dbraw/zinc/93/85/69/518938569.db2.gz DIUHFEOHPYATMS-UHFFFAOYSA-N -1 0 449.941 4.305 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000012420356 523565475 /nfs/dbraw/zinc/56/54/75/523565475.db2.gz HDTSYCGTHQFZRF-NRFANRHFSA-N -1 0 429.428 4.176 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000001020257 555603437 /nfs/dbraw/zinc/60/34/37/555603437.db2.gz IPWWFPPCBNGCTN-INIZCTEOSA-N -1 0 430.247 4.468 50 30 IIEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501867 555784580 /nfs/dbraw/zinc/78/45/80/555784580.db2.gz PHRSQZZPVYWUJA-QGZVFWFLSA-N -1 0 439.518 4.256 50 30 IIEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(I)cc2)c1[O-] ZINC000003084453 555884814 /nfs/dbraw/zinc/88/48/14/555884814.db2.gz QZTNOXPXHDIMCL-FRKPEAEDSA-N -1 0 447.026 4.418 50 30 IIEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1ccc(C)cc1[N+](=O)[O-] ZINC000002792681 556144285 /nfs/dbraw/zinc/14/42/85/556144285.db2.gz ZOEQUHBWXXWQHW-LSFURLLWSA-N -1 0 449.439 4.191 50 30 IIEARM CC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009425683 556289911 /nfs/dbraw/zinc/28/99/11/556289911.db2.gz KOTCFSFDFVNXBF-LVWGJNHUSA-N -1 0 427.420 4.016 50 30 IIEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000013896602 556329604 /nfs/dbraw/zinc/32/96/04/556329604.db2.gz SPWCTSXAYBMODE-QOMWVZHYSA-N -1 0 432.509 4.268 50 30 IIEARM CCOc1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000013943129 556340664 /nfs/dbraw/zinc/34/06/64/556340664.db2.gz VMRJYEXYLPRADO-YYDJUVGSSA-N -1 0 429.436 4.213 50 30 IIEARM CCOc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000000801595 557219974 /nfs/dbraw/zinc/21/99/74/557219974.db2.gz PQIVRNKNQUHVSA-INIZCTEOSA-N -1 0 427.507 4.090 50 30 IIEARM O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@@H]1CCCO1 ZINC000018044610 557234330 /nfs/dbraw/zinc/23/43/30/557234330.db2.gz ZUVOTKSZXLTFMO-YEUQJPETSA-N -1 0 425.466 4.083 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1 ZINC000101231648 557264120 /nfs/dbraw/zinc/26/41/20/557264120.db2.gz USQAPFQRXPWDIB-GHNGSUTGSA-N -1 0 428.282 4.065 50 30 IIEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313371 557272060 /nfs/dbraw/zinc/27/20/60/557272060.db2.gz OHPHZVCKSLBMAZ-JBCNATCCSA-N -1 0 434.423 4.313 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102603807 557358147 /nfs/dbraw/zinc/35/81/47/557358147.db2.gz SVDFGJZFEHESIN-MNWMYKRDSA-N -1 0 433.898 4.133 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102705770 557366392 /nfs/dbraw/zinc/36/63/92/557366392.db2.gz QFOTZSJFALYGMT-HOGKFDNTSA-N -1 0 441.499 4.237 50 30 IIEARM CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000102871193 557395578 /nfs/dbraw/zinc/39/55/78/557395578.db2.gz GNBBUTWJHHHHRR-MOBKVPTQSA-N -1 0 448.475 4.407 50 30 IIEARM CCOc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000100507822 557411753 /nfs/dbraw/zinc/41/17/53/557411753.db2.gz LKKDEESSLCBVNT-LVWGJNHUSA-N -1 0 429.436 4.213 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000015723139 557463404 /nfs/dbraw/zinc/46/34/04/557463404.db2.gz NFDNJDNCPYIOQI-OQLLNIDSSA-N -1 0 447.274 4.233 50 30 IIEARM CCCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006162527 562946446 /nfs/dbraw/zinc/94/64/46/562946446.db2.gz DPSYRLBSRFDRLP-QGZVFWFLSA-N -1 0 425.466 4.011 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000015952314 563020403 /nfs/dbraw/zinc/02/04/03/563020403.db2.gz HSAILZBGXNCOLQ-LJQANCHMSA-N -1 0 435.867 4.312 50 30 IIEARM C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000003228207 568743176 /nfs/dbraw/zinc/74/31/76/568743176.db2.gz XDUNTMWKTHLEII-UHFFFAOYSA-N -1 0 430.707 4.182 50 30 IIEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)c1 ZINC000001237256 569180604 /nfs/dbraw/zinc/18/06/04/569180604.db2.gz XBJQSLMAUAUCGA-KEBDBYFISA-N -1 0 449.330 4.365 50 30 IIEARM COc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000252617699 569197870 /nfs/dbraw/zinc/19/78/70/569197870.db2.gz KYNCDCQYUPMABB-RXCWDLJVSA-N -1 0 447.310 4.390 50 30 IIEARM Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cc(C#N)ccc4[O-])c(=O)c23)cc1 ZINC000078995129 569321635 /nfs/dbraw/zinc/32/16/35/569321635.db2.gz VMBIHIZIRMVANT-UHFFFAOYSA-N -1 0 430.489 4.040 50 30 IIEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008742577 569472989 /nfs/dbraw/zinc/47/29/89/569472989.db2.gz GEPOAIXSBXCGIT-IBGZPJMESA-N -1 0 440.839 4.134 50 30 IIEARM COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042067 569497656 /nfs/dbraw/zinc/49/76/56/569497656.db2.gz GPTHQLWOYDTXNC-GFCCVEGCSA-N -1 0 440.912 4.090 50 30 IIEARM CCCOc1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000040129885 520402827 /nfs/dbraw/zinc/40/28/27/520402827.db2.gz IMIVQUQIXVZYRO-UHFFFAOYSA-N -1 0 442.415 4.090 50 30 IIEARM CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000013387781 521266847 /nfs/dbraw/zinc/26/68/47/521266847.db2.gz AMHZIYYPGXSTRT-QFIPXVFZSA-N -1 0 437.492 4.309 50 30 IIEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000013424096 521520532 /nfs/dbraw/zinc/52/05/32/521520532.db2.gz YJSXIDFFNFNFGS-YZNZPZSRSA-N -1 0 431.901 4.018 50 30 IIEARM CCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1ccc(OC)cc1 ZINC000100260178 521698523 /nfs/dbraw/zinc/69/85/23/521698523.db2.gz SFFIJGRJXNTIDH-ZQRXGZGKSA-N -1 0 426.494 4.173 50 30 IIEARM Cc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000013574650 524915463 /nfs/dbraw/zinc/91/54/63/524915463.db2.gz KHPDRDURNCBRAY-FLFQWRMESA-N -1 0 444.407 4.030 50 30 IIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000252428427 525349714 /nfs/dbraw/zinc/34/97/14/525349714.db2.gz CYWICJWKZPXJSA-NWGRYQSDSA-N -1 0 430.541 4.112 50 30 IIEARM N#CCCn1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)c(-c2cccc(Br)c2)n1 ZINC000012548815 526467791 /nfs/dbraw/zinc/46/77/91/526467791.db2.gz QFSPHDSDHYHDMR-UHFFFAOYSA-N -1 0 439.269 4.177 50 30 IIEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100248 526955201 /nfs/dbraw/zinc/95/52/01/526955201.db2.gz QSDJQMASTPBSHY-NHFXJNLRSA-N -1 0 449.304 4.466 50 30 IIEARM Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012349149 527553767 /nfs/dbraw/zinc/55/37/67/527553767.db2.gz QXYQSJNQOOKOHD-HSZRJFAPSA-N -1 0 429.476 4.209 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000100752334 527597797 /nfs/dbraw/zinc/59/77/97/527597797.db2.gz YYWXPSKNXWFWGG-DHZHZOJOSA-N -1 0 449.319 4.393 50 30 IIEARM COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459035 556089290 /nfs/dbraw/zinc/08/92/90/556089290.db2.gz VTLLDAOHJMUHSG-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM COc1cc(/C=C2\S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000008396028 556163280 /nfs/dbraw/zinc/16/32/80/556163280.db2.gz HTROECLAAXEVIF-PGQWVYTBSA-N -1 0 446.912 4.401 50 30 IIEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000008445246 556179294 /nfs/dbraw/zinc/17/92/94/556179294.db2.gz RVSFNOLIDXLKEZ-CXUHLZMHSA-N -1 0 447.310 4.113 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008915074 556231993 /nfs/dbraw/zinc/23/19/93/556231993.db2.gz LSUWDECQBMXUOS-SFHVURJKSA-N -1 0 439.811 4.328 50 30 IIEARM Cc1[nH]nc2c1[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018199370 557251103 /nfs/dbraw/zinc/25/11/03/557251103.db2.gz PGNQMTDTFXWNTR-SPLOXXLWSA-N -1 0 435.505 4.201 50 30 IIEARM O=C1/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@H]1CCCO1 ZINC000018246973 557253880 /nfs/dbraw/zinc/25/38/80/557253880.db2.gz ZUVOTKSZXLTFMO-NLGBOFSTSA-N -1 0 425.466 4.083 50 30 IIEARM CC(=O)c1cccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c1 ZINC000100506352 557262693 /nfs/dbraw/zinc/26/26/93/557262693.db2.gz GQWBONGKXBYCDH-LVWGJNHUSA-N -1 0 427.420 4.016 50 30 IIEARM COc1ccccc1/N=C1\S/C(=C\C(=O)[O-])C(=O)N1CCc1c[nH]c2cc(F)ccc12 ZINC000101379818 557281610 /nfs/dbraw/zinc/28/16/10/557281610.db2.gz PHAAQDXUOLWLOG-IUZGCEMZSA-N -1 0 439.468 4.090 50 30 IIEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102515990 557350656 /nfs/dbraw/zinc/35/06/56/557350656.db2.gz AJWFHIOVDMJGTA-AYWGPLOBSA-N -1 0 431.488 4.307 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000102575892 557355102 /nfs/dbraw/zinc/35/51/02/557355102.db2.gz YNXSIEPISZECCW-SXWSKBOKSA-N -1 0 447.538 4.477 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102706736 557366792 /nfs/dbraw/zinc/36/67/92/557366792.db2.gz PKLFLZPVQLMHBY-LFVOPCPISA-N -1 0 435.867 4.155 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804329 557386347 /nfs/dbraw/zinc/38/63/47/557386347.db2.gz BQUWAPQNMAQPNN-SELCWUDQSA-N -1 0 439.811 4.171 50 30 IIEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000102925144 557409702 /nfs/dbraw/zinc/40/97/02/557409702.db2.gz BCNYPRIMYOCPTN-HVESIFNPSA-N -1 0 442.880 4.137 50 30 IIEARM COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1 ZINC000008654666 562960262 /nfs/dbraw/zinc/96/02/62/562960262.db2.gz VVSUPVBDQDOEAP-UHFFFAOYSA-N -1 0 448.548 4.345 50 30 aggregator IIEARM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000000934685 568638806 /nfs/dbraw/zinc/63/88/06/568638806.db2.gz INDKLWPVBKPSLL-ZMOGYAJESA-N -1 0 438.553 4.377 50 30 IIEARM CCc1c([N-]S(=O)(=O)c2ccc(C#N)cc2)[nH]nc1-c1ccc(Br)cc1 ZINC000083817675 568782629 /nfs/dbraw/zinc/78/26/29/568782629.db2.gz SFNMEYIMLRGHJS-UHFFFAOYSA-N -1 0 431.315 4.074 50 30 IIEARM O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1nccs1 ZINC000001413202 568789896 /nfs/dbraw/zinc/78/98/96/568789896.db2.gz IHRGNCGYRBOWJX-MRXNPFEDSA-N -1 0 441.852 4.488 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001464666 568819956 /nfs/dbraw/zinc/81/99/56/568819956.db2.gz MYUDHYRLTJGRIV-QGZVFWFLSA-N -1 0 441.896 4.291 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(C)cc2)cc1 ZINC000006459767 568909742 /nfs/dbraw/zinc/90/97/42/568909742.db2.gz HLUAVYQBIPJPDG-QFIPXVFZSA-N -1 0 437.492 4.227 50 30 IIEARM COc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000252617698 569197794 /nfs/dbraw/zinc/19/77/94/569197794.db2.gz KYNCDCQYUPMABB-HOEQWYPASA-N -1 0 447.310 4.390 50 30 IIEARM Cc1cc(-c2ccccc2)nc(N=NCc2cc([N+](=O)[O-])cc(Br)c2[O-])n1 ZINC000252639506 569208304 /nfs/dbraw/zinc/20/83/04/569208304.db2.gz YKVVSZIRJQKNIN-UHFFFAOYSA-N -1 0 428.246 4.274 50 30 IIEARM C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CCCC)[C@@H]2CCC)C1=O ZINC000105801265 569269311 /nfs/dbraw/zinc/26/93/11/569269311.db2.gz IXRXHULXHKRONE-XMSQKQJNSA-N -1 0 428.489 4.017 50 30 IIEARM CCOc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000096336510 569396785 /nfs/dbraw/zinc/39/67/85/569396785.db2.gz JLWNEJBCHYKSCS-INIZCTEOSA-N -1 0 428.491 4.092 50 30 IIEARM CCN(CC)C(=O)c1sc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C ZINC000002736508 569419060 /nfs/dbraw/zinc/41/90/60/569419060.db2.gz TXKGUCUKHILKEP-UHFFFAOYSA-N -1 0 431.386 4.358 50 30 IIEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000002790115 569421421 /nfs/dbraw/zinc/42/14/21/569421421.db2.gz MNKIAOHAODMFGU-FBCYGCLPSA-N -1 0 429.246 4.321 50 30 IIEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008742576 569473013 /nfs/dbraw/zinc/47/30/13/569473013.db2.gz GEPOAIXSBXCGIT-LJQANCHMSA-N -1 0 440.839 4.134 50 30 IIEARM CCOc1cc2c(cc1CNc1nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]1)O[C@@H](C)C2 ZINC000040130013 569490217 /nfs/dbraw/zinc/49/02/17/569490217.db2.gz ZAGOHLPQQZQJIG-AWEZNQCLSA-N -1 0 432.480 4.064 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008996958 569495848 /nfs/dbraw/zinc/49/58/48/569495848.db2.gz GGBDHFULBOIHEO-HXUWFJFHSA-N -1 0 449.419 4.073 50 30 IIEARM COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000009042064 569497662 /nfs/dbraw/zinc/49/76/62/569497662.db2.gz DPGUBPWMFUVNNT-GFCCVEGCSA-N -1 0 440.912 4.090 50 30 IIEARM COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042066 569497697 /nfs/dbraw/zinc/49/76/97/569497697.db2.gz GPTHQLWOYDTXNC-LBPRGKRZSA-N -1 0 440.912 4.090 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329095 569522855 /nfs/dbraw/zinc/52/28/55/569522855.db2.gz WWKVAMQAFSQUPA-QFIPXVFZSA-N -1 0 443.455 4.485 50 30 IIEARM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009370493 569526822 /nfs/dbraw/zinc/52/68/22/569526822.db2.gz WHLLNUTUGHWFOP-HXUWFJFHSA-N -1 0 445.387 4.286 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)s1 ZINC000009541745 569545946 /nfs/dbraw/zinc/54/59/46/569545946.db2.gz VOTIRMDOGKNBQM-HNNXBMFYSA-N -1 0 427.482 4.182 50 30 IIEARM Cc1cc(C)nc(N=C2NC(=O)C[C@H](C(=O)[O-])N2c2ccc(Oc3ccccc3)cc2)n1 ZINC000001264659 132241198 /nfs/dbraw/zinc/24/11/98/132241198.db2.gz XSCDQWKZTVTHPP-LJQANCHMSA-N -1 0 431.452 4.193 50 30 IIEARM C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000015306024 518836799 /nfs/dbraw/zinc/83/67/99/518836799.db2.gz OPEYIKKTPQCDDY-JOGXUEJDSA-N -1 0 443.912 4.185 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(-c4nc(C)c(C)o4)c3)cc2[n-]c1=S ZINC000040156103 519197848 /nfs/dbraw/zinc/19/78/48/519197848.db2.gz OSIQDXMMIKSLGA-UHFFFAOYSA-N -1 0 432.505 4.395 50 30 IIEARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)o1 ZINC000013592127 522972384 /nfs/dbraw/zinc/97/23/84/522972384.db2.gz CKOAFKQQLNQTCA-SSDVNMTOSA-N -1 0 429.396 4.129 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2cccc(F)c2)cc1 ZINC000013372616 523550785 /nfs/dbraw/zinc/55/07/85/523550785.db2.gz BUJCDEIXCUCHMB-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM COCCN(CCOC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C\c1cc3ccccc3o1)O2 ZINC000020650275 523716103 /nfs/dbraw/zinc/71/61/03/523716103.db2.gz XAPZQBQPWXAQQB-HYARGMPZSA-N -1 0 437.492 4.158 50 30 IIEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccc(Cl)cc2)cc1OC ZINC000013372225 523945684 /nfs/dbraw/zinc/94/56/84/523945684.db2.gz WEGSTLHFAJRVGC-NKWDDMGQSA-N -1 0 448.928 4.006 50 30 IIEARM N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)C=Cc1ccc(OCc2ccccn2)cc1 ZINC000040153189 526738275 /nfs/dbraw/zinc/73/82/75/526738275.db2.gz YCWWBLDBBMCZRC-JLHYYAGUSA-N -1 0 433.489 4.032 50 30 IIEARM O=[N+]([O-])c1cc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([O-])c([N+](=O)[O-])c1 ZINC000032123385 527325901 /nfs/dbraw/zinc/32/59/01/527325901.db2.gz RPSJLQWILXTLCS-XQFZAKLLSA-N -1 0 442.203 4.230 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2ccccc2c1 ZINC000017138890 556669511 /nfs/dbraw/zinc/66/95/11/556669511.db2.gz WXCHUKXETRROMH-NTCAYCPXSA-N -1 0 430.489 4.239 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000101231631 557264081 /nfs/dbraw/zinc/26/40/81/557264081.db2.gz NJMLQGAAKDAVGP-LFVOPCPISA-N -1 0 441.325 4.123 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000101231640 557264132 /nfs/dbraw/zinc/26/41/32/557264132.db2.gz HTYDQUVPKSRUDV-GHNGSUTGSA-N -1 0 428.282 4.065 50 30 IIEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313372 557272086 /nfs/dbraw/zinc/27/20/86/557272086.db2.gz OHPHZVCKSLBMAZ-MRJHHRETSA-N -1 0 434.423 4.313 50 30 IIEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1Cl ZINC000002852300 557315270 /nfs/dbraw/zinc/31/52/70/557315270.db2.gz SUVYYQSPHNMMMR-UHFFFAOYSA-N -1 0 428.901 4.214 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102861505 557402208 /nfs/dbraw/zinc/40/22/08/557402208.db2.gz QFTPHPPIDOEECW-GROYHEBESA-N -1 0 425.897 4.435 50 30 IIEARM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100505461 557411686 /nfs/dbraw/zinc/41/16/86/557411686.db2.gz UNKJTUZXWYWENM-HXUWFJFHSA-N -1 0 428.485 4.248 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000104137019 557451354 /nfs/dbraw/zinc/45/13/54/557451354.db2.gz UIGBQDZLNSKGRK-MRJHHRETSA-N -1 0 448.406 4.369 50 30 IIEARM CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000101726476 557457245 /nfs/dbraw/zinc/45/72/45/557457245.db2.gz KXUCBELPESPBML-GZTJUZNOSA-N -1 0 426.450 4.152 50 30 IIEARM CCCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006162528 562946389 /nfs/dbraw/zinc/94/63/89/562946389.db2.gz DPSYRLBSRFDRLP-KRWDZBQOSA-N -1 0 425.466 4.011 50 30 IIEARM COc1cc(C=Nn2c(=S)[n-]nc2C(F)(F)F)ccc1OCc1ccccc1F ZINC000000934680 568638723 /nfs/dbraw/zinc/63/87/23/568638723.db2.gz YLABNMWARPVTJW-NUGSKGIGSA-N -1 0 426.395 4.195 50 30 IIEARM COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000016268914 568875426 /nfs/dbraw/zinc/87/54/26/568875426.db2.gz NGTKZLRUKNDMPA-HIPSJFSSSA-N -1 0 426.494 4.056 50 30 IIEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 ZINC000252632266 569204857 /nfs/dbraw/zinc/20/48/57/569204857.db2.gz VSCZAUKTCNNUCX-UHFFFAOYSA-N -1 0 439.435 4.088 50 30 IIEARM C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OCC ZINC000027570263 569273190 /nfs/dbraw/zinc/27/31/90/569273190.db2.gz LBQFXFJLAXNXNX-GZTJUZNOSA-N -1 0 438.867 4.255 50 30 IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@]12C ZINC000253499536 569283428 /nfs/dbraw/zinc/28/34/28/569283428.db2.gz JBBNFGYRYNBDIH-YYRGJEDZSA-N -1 0 430.541 4.110 50 30 biogenic IIEARM CCOc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000096336509 569396742 /nfs/dbraw/zinc/39/67/42/569396742.db2.gz JLWNEJBCHYKSCS-MRXNPFEDSA-N -1 0 428.491 4.092 50 30 IIEARM N#Cc1ccccc1C[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002575660 569409785 /nfs/dbraw/zinc/40/97/85/569409785.db2.gz IIXHWVWQIRQSSX-IBGZPJMESA-N -1 0 426.472 4.483 50 30 IIEARM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OCC ZINC000009296017 569520390 /nfs/dbraw/zinc/52/03/90/569520390.db2.gz QKZKIFOJVSRLLD-QIEPSYMVSA-N -1 0 436.489 4.029 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000009601036 569551519 /nfs/dbraw/zinc/55/15/19/569551519.db2.gz YMVHCLGQBUQOBZ-JOCHJYFZSA-N -1 0 430.460 4.190 50 30 IIEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(Br)s1)=C2 ZINC000089270006 521428239 /nfs/dbraw/zinc/42/82/39/521428239.db2.gz LLSIRVBJPMDYBU-UHFFFAOYSA-N -1 0 444.328 4.031 50 30 IIEARM COc1cccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)c1OC(C)C ZINC000096838619 525770170 /nfs/dbraw/zinc/77/01/70/525770170.db2.gz SCOLNZLJDMIXJP-JBFWGNJVSA-N -1 0 426.494 4.414 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000008863522 526022186 /nfs/dbraw/zinc/02/21/86/526022186.db2.gz CWMBZWCBJKLIFW-NRFANRHFSA-N -1 0 425.456 4.357 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2cccc(F)c2)cc1 ZINC000013372605 526022702 /nfs/dbraw/zinc/02/27/02/526022702.db2.gz AWLBXPANSBVZRS-NRFANRHFSA-N -1 0 425.456 4.357 50 30 IIEARM O=C(C=Cc1cnn(-c2ccccc2)c1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000040129708 527158982 /nfs/dbraw/zinc/15/89/82/527158982.db2.gz VWMAIZFYIKZDJM-SOFGYWHQSA-N -1 0 438.328 4.055 50 30 IIEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)cc1Br ZINC000001476009 555701610 /nfs/dbraw/zinc/70/16/10/555701610.db2.gz OUGSJXGRGSDCAI-KEBDBYFISA-N -1 0 449.330 4.278 50 30 IIEARM COc1ccc(/N=C2\S/C(=C\c3c(C)n(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000002175962 555752448 /nfs/dbraw/zinc/75/24/48/555752448.db2.gz IYLJRXISUFRWQC-YVOCRCSPSA-N -1 0 435.505 4.277 50 30 IIEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O ZINC000006136390 556077100 /nfs/dbraw/zinc/07/71/00/556077100.db2.gz KTTPQKLBGLNHQS-FQEVSTJZSA-N -1 0 436.851 4.232 50 30 IIEARM CC/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1CC ZINC000008952340 556236197 /nfs/dbraw/zinc/23/61/97/556236197.db2.gz YAPACYNPGAZLHU-AXBKCQHESA-N -1 0 440.521 4.285 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000009846905 556313519 /nfs/dbraw/zinc/31/35/19/556313519.db2.gz SECXLDHUOXWQHN-IBGZPJMESA-N -1 0 446.463 4.392 50 30 IIEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3C)C(=O)[N-]C2=S)cc1 ZINC000009934637 556318184 /nfs/dbraw/zinc/31/81/84/556318184.db2.gz NJTVPRVEBHJXCP-RSFOSLOZSA-N -1 0 444.354 4.086 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccs2)s1 ZINC000012062511 556395763 /nfs/dbraw/zinc/39/57/63/556395763.db2.gz VKDUYOSONXMVSX-BTDLBPIBSA-N -1 0 439.518 4.014 50 30 IIEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)ccc1OC(C)=O ZINC000016996377 556652499 /nfs/dbraw/zinc/65/24/99/556652499.db2.gz WSQBVURNQWKGJC-WSDLNYQXSA-N -1 0 426.498 4.211 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2c(O)ccc3ccccc32)cc(OC)c1OC ZINC000017016940 556653057 /nfs/dbraw/zinc/65/30/57/556653057.db2.gz GTONBXJDOLKZJE-FSJBWODESA-N -1 0 436.493 4.374 50 30 IIEARM O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1N1CCOCC1)c1ccccc1 ZINC000098086961 557124130 /nfs/dbraw/zinc/12/41/30/557124130.db2.gz KEQVMPMVYGOQBN-PCLIKHOPSA-N -1 0 446.463 4.140 50 30 IIEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069890 557223354 /nfs/dbraw/zinc/22/33/54/557223354.db2.gz JQTKQDOGNHXBPQ-ISYIFQNYSA-N -1 0 442.309 4.050 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000101069992 557223631 /nfs/dbraw/zinc/22/36/31/557223631.db2.gz SVKXUIDJMQRSAQ-UYTDBDHRSA-N -1 0 445.294 4.433 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Br)cc2)no1 ZINC000101069954 557223637 /nfs/dbraw/zinc/22/36/37/557223637.db2.gz RFVNXDHCATXDJJ-SELCWUDQSA-N -1 0 439.265 4.372 50 30 IIEARM Cc1[nH]nc2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199364 557251074 /nfs/dbraw/zinc/25/10/74/557251074.db2.gz PGNQMTDTFXWNTR-QKKBWIMNSA-N -1 0 435.505 4.201 50 30 IIEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)CC(C)(C)CC2=O)ccc1C ZINC000101803746 557299241 /nfs/dbraw/zinc/29/92/41/557299241.db2.gz QYNNQODPTRQKRT-UHFFFAOYSA-N -1 0 442.537 4.058 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102571958 557354769 /nfs/dbraw/zinc/35/47/69/557354769.db2.gz BNYDDHDAMPBOKR-IDTYTIONSA-N -1 0 427.507 4.096 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102799455 557389905 /nfs/dbraw/zinc/38/99/05/557389905.db2.gz VQGUSRNKPSAAPU-GHNGSUTGSA-N -1 0 439.468 4.011 50 30 IIEARM C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC ZINC000100318659 557399528 /nfs/dbraw/zinc/39/95/28/557399528.db2.gz IATGXSHXTKPYBT-RLYGRLLTSA-N -1 0 436.489 4.029 50 30 IIEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102864025 557403652 /nfs/dbraw/zinc/40/36/52/557403652.db2.gz NMVQIAAVEFQZLQ-GHNGSUTGSA-N -1 0 434.275 4.280 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(OC)c2)s1 ZINC000009329954 562969273 /nfs/dbraw/zinc/96/92/73/562969273.db2.gz LJUSDCYZVDOTMT-HNNXBMFYSA-N -1 0 443.506 4.035 50 30 IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@]12C ZINC000257356573 568731307 /nfs/dbraw/zinc/73/13/07/568731307.db2.gz JBBNFGYRYNBDIH-WPYPAFOOSA-N -1 0 430.541 4.110 50 30 IIEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)nc1C ZINC000006144038 568845784 /nfs/dbraw/zinc/84/57/84/568845784.db2.gz NGRYVQOXIUMHCU-HNNXBMFYSA-N -1 0 440.502 4.083 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000006460117 568910069 /nfs/dbraw/zinc/91/00/69/568910069.db2.gz LUGWDEWBPBKTHL-HXUWFJFHSA-N -1 0 429.419 4.188 50 30 IIEARM O=[N+]([O-])c1cccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1[O-] ZINC000027473157 569213951 /nfs/dbraw/zinc/21/39/51/569213951.db2.gz HKCVXAMTWVZBNR-CFRMEGHHSA-N -1 0 439.435 4.088 50 30 IIEARM C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1 ZINC000253395324 569264582 /nfs/dbraw/zinc/26/45/82/569264582.db2.gz AJWCJSBTONWXII-KRWDZBQOSA-N -1 0 434.444 4.406 50 30 biogenic IIEARM CCCOc1c(Cl)cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1OC ZINC000009254089 569294826 /nfs/dbraw/zinc/29/48/26/569294826.db2.gz PHLAYPLZGVNWBR-NFAHFFEMSA-N -1 0 448.928 4.335 50 30 IIEARM CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C ZINC000328600776 569318128 /nfs/dbraw/zinc/31/81/28/569318128.db2.gz ZRXQCKBJCDXYNJ-LYHRCORUSA-N -1 0 435.524 4.295 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3cccnc3)sc2c1 ZINC000027988077 569405278 /nfs/dbraw/zinc/40/52/78/569405278.db2.gz LWFYIVQCIDOKTR-LJQANCHMSA-N -1 0 447.472 4.384 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996768 569495895 /nfs/dbraw/zinc/49/58/95/569495895.db2.gz WSTSGIGACVNTSC-HXUWFJFHSA-N -1 0 445.387 4.420 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000009013645 569496603 /nfs/dbraw/zinc/49/66/03/569496603.db2.gz JTCOEEUNYYRNNW-MRXNPFEDSA-N -1 0 441.509 4.490 50 30 IIEARM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2OCC(C)(C)C1=O ZINC000009167010 569509052 /nfs/dbraw/zinc/50/90/52/569509052.db2.gz ZXYSICRQIRAHDO-UHFFFAOYSA-N -1 0 426.947 4.140 50 30 IIEARM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009436832 569534881 /nfs/dbraw/zinc/53/48/81/569534881.db2.gz VLEQENWTEONWLD-FQEVSTJZSA-N -1 0 445.387 4.286 50 30 IIEARM COC(=O)c1ccc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252625994 521933847 /nfs/dbraw/zinc/93/38/47/521933847.db2.gz QTTHGXSLZROPFV-NPLZZHPTSA-N -1 0 430.869 4.059 50 30 IIEARM COc1cc(C(=O)/C=C/c2ccc(OCc3cscn3)cc2)ccc1OCC(=O)[O-] ZINC000040050355 522050574 /nfs/dbraw/zinc/05/05/74/522050574.db2.gz ZQYXNBQKZVSVLV-XBXARRHUSA-N -1 0 425.462 4.090 50 30 IIEARM CCn1ncc2c1nc(-c1ccccc1)cc2C(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000040145348 523697058 /nfs/dbraw/zinc/69/70/58/523697058.db2.gz FXBDFYINZFJIEG-UHFFFAOYSA-N -1 0 438.484 4.092 50 30 IIEARM COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000026017765 523882777 /nfs/dbraw/zinc/88/27/77/523882777.db2.gz HEYIBSPKOCUQFA-UHFFFAOYSA-N -1 0 437.536 4.465 50 30 IIEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)n1 ZINC000006430329 556087248 /nfs/dbraw/zinc/08/72/48/556087248.db2.gz SGVFQWKPIQGLPV-JXAWBTAJSA-N -1 0 434.521 4.019 50 30 IIEARM C[C@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-])c1ccccc1 ZINC000008637043 556195059 /nfs/dbraw/zinc/19/50/59/556195059.db2.gz WBJGWNPZMJZUMC-JFODUHFUSA-N -1 0 432.392 4.201 50 30 IIEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000013896596 556329607 /nfs/dbraw/zinc/32/96/07/556329607.db2.gz RDFZJTJOYPSFEP-DAFNUICNSA-N -1 0 427.420 4.016 50 30 IIEARM COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000015013306 556484014 /nfs/dbraw/zinc/48/40/14/556484014.db2.gz HTROECLAAXEVIF-KBSHCFNASA-N -1 0 446.912 4.401 50 30 IIEARM COc1cc([N+](=O)[O-])cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1[O-] ZINC000019635443 556834741 /nfs/dbraw/zinc/83/47/41/556834741.db2.gz XECQNLPFYQCRHJ-LSHDLFTRSA-N -1 0 442.350 4.157 50 30 IIEARM Cn1c2ccccc2s/c1=N/N=C/c1cc(Br)c([O-])c(Br)c1 ZINC000096836809 556846524 /nfs/dbraw/zinc/84/65/24/556846524.db2.gz CALZKEOKJCVVMX-OSJOWCBESA-N -1 0 441.148 4.405 50 30 IIEARM O=C([N-]Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097959331 557231043 /nfs/dbraw/zinc/23/10/43/557231043.db2.gz NUWDNRPZKTVSMO-UHFFFAOYSA-N -1 0 425.169 4.337 50 30 IIEARM COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196116 557248005 /nfs/dbraw/zinc/24/80/05/557248005.db2.gz XHSFICOAOKXBKY-NRFANRHFSA-N -1 0 446.463 4.368 50 30 IIEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(Cl)c1 ZINC000101226507 557263766 /nfs/dbraw/zinc/26/37/66/557263766.db2.gz IANYOPDCUJYIGF-NPNYCVGBSA-N -1 0 443.912 4.185 50 30 IIEARM CC(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000101403578 557292474 /nfs/dbraw/zinc/29/24/74/557292474.db2.gz VIVNKSWALYPTLZ-RJGXRXQPSA-N -1 0 426.472 4.191 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102594631 557357221 /nfs/dbraw/zinc/35/72/21/557357221.db2.gz UHIVNWFZWKPHOW-ZHHPLPSFSA-N -1 0 445.471 4.339 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000102618179 557359622 /nfs/dbraw/zinc/35/96/22/557359622.db2.gz BNGINQZTTPFCPX-REQDGWNSSA-N -1 0 433.511 4.087 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804331 557386520 /nfs/dbraw/zinc/38/65/20/557386520.db2.gz BQUWAPQNMAQPNN-GHNGSUTGSA-N -1 0 439.811 4.171 50 30 IIEARM COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802887 557390841 /nfs/dbraw/zinc/39/08/41/557390841.db2.gz NXGSWJKFYYQYLC-JBCNATCCSA-N -1 0 430.416 4.230 50 30 IIEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102860190 557399771 /nfs/dbraw/zinc/39/97/71/557399771.db2.gz VEWONAWRNABOEZ-UYTDBDHRSA-N -1 0 441.490 4.356 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1cccs1 ZINC000100430604 557402792 /nfs/dbraw/zinc/40/27/92/557402792.db2.gz LGSSAOIYXVRMEI-VAWYXSNFSA-N -1 0 436.518 4.301 50 30 IIEARM Cc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)c1 ZINC000044859041 557538265 /nfs/dbraw/zinc/53/82/65/557538265.db2.gz JWBUTMYMYVNTOQ-JOCHJYFZSA-N -1 0 442.475 4.164 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000009320748 562969279 /nfs/dbraw/zinc/96/92/79/562969279.db2.gz ZRILRESCEUGNLA-OAHLLOKOSA-N -1 0 443.481 4.331 50 30 IIEARM COc1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2O)cc1OC ZINC000001427483 568794124 /nfs/dbraw/zinc/79/41/24/568794124.db2.gz VNHBIMXVOHPTQE-CNHKJKLMSA-N -1 0 431.080 4.391 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001464715 568820273 /nfs/dbraw/zinc/82/02/73/568820273.db2.gz FRXYSNGMLUBHID-QGZVFWFLSA-N -1 0 441.896 4.291 50 30 IIEARM N#CCCn1cc(C(=O)Nc2cccc(C(=O)[O-])c2)c(-c2ccc(Br)cc2)n1 ZINC000003354142 569177825 /nfs/dbraw/zinc/17/78/25/569177825.db2.gz UEPLCKNSTPBJNM-UHFFFAOYSA-N -1 0 439.269 4.177 50 30 IIEARM [O-]c1c(I)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1 ZINC000252639360 569208354 /nfs/dbraw/zinc/20/83/54/569208354.db2.gz YKBAMGMJVWNZDT-UHFFFAOYSA-N -1 0 442.684 4.237 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000008863521 569291516 /nfs/dbraw/zinc/29/15/16/569291516.db2.gz CWMBZWCBJKLIFW-OAQYLSRUSA-N -1 0 425.456 4.357 50 30 IIEARM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009323566 569295411 /nfs/dbraw/zinc/29/54/11/569295411.db2.gz IMYUQFFFVZPPTB-CAOOACKPSA-N -1 0 441.534 4.027 50 30 IIEARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000008871618 569480839 /nfs/dbraw/zinc/48/08/39/569480839.db2.gz MOKCGLHJAGJTNE-AEENOWBZSA-N -1 0 425.491 4.482 50 30 IIEARM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(Cl)s3)ccc2OCC(C)(C)C1=O ZINC000009171275 569509406 /nfs/dbraw/zinc/50/94/06/569509406.db2.gz DSPGQHJCPGALHF-UHFFFAOYSA-N -1 0 426.947 4.140 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2[n-]c1=S ZINC000012622124 519159380 /nfs/dbraw/zinc/15/93/80/519159380.db2.gz GERXUXSXASUJBD-INIZCTEOSA-N -1 0 427.526 4.351 50 30 IIEARM CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000008872948 520564739 /nfs/dbraw/zinc/56/47/39/520564739.db2.gz LEJWHAAILKLRRM-LWVPEANGSA-N -1 0 425.510 4.145 50 30 IIEARM CCOc1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000100532581 521514637 /nfs/dbraw/zinc/51/46/37/521514637.db2.gz VMRJYEXYLPRADO-LVWGJNHUSA-N -1 0 429.436 4.213 50 30 IIEARM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000100928204 523424785 /nfs/dbraw/zinc/42/47/85/523424785.db2.gz KYNCDCQYUPMABB-VIYXUHAESA-N -1 0 447.310 4.390 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(C)nn(-c3ccccc3)c2Cl)n1 ZINC000012689214 526401043 /nfs/dbraw/zinc/40/10/43/526401043.db2.gz HGNASVWJMTZZFE-IJDCCNJMSA-N -1 0 440.912 4.032 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(C)nn(-c3ccccc3)c2Cl)n1 ZINC000012689221 526426975 /nfs/dbraw/zinc/42/69/75/526426975.db2.gz HGNASVWJMTZZFE-KBOKABMXSA-N -1 0 440.912 4.032 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000860879 555572115 /nfs/dbraw/zinc/57/21/15/555572115.db2.gz WYUUGIWVTSIHMZ-LJQANCHMSA-N -1 0 435.823 4.426 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000001020258 555603446 /nfs/dbraw/zinc/60/34/46/555603446.db2.gz IPWWFPPCBNGCTN-MRXNPFEDSA-N -1 0 430.247 4.468 50 30 IIEARM COC(=O)c1ccc(NN=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000008400314 556165843 /nfs/dbraw/zinc/16/58/43/556165843.db2.gz CIARBOCLVHBYNO-QGMBQPNBSA-N -1 0 428.080 4.150 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1 ZINC000008739876 556205926 /nfs/dbraw/zinc/20/59/26/556205926.db2.gz FLMGEXGKFPHADW-KRWDZBQOSA-N -1 0 441.534 4.478 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)s1 ZINC000008740841 556206500 /nfs/dbraw/zinc/20/65/00/556206500.db2.gz XDSPXANAEQGCBJ-LJQANCHMSA-N -1 0 435.505 4.417 50 30 IIEARM CCOC(=O)c1ccc(-c2ccc(C=Cc3[n-]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)cc1 ZINC000097464702 556214286 /nfs/dbraw/zinc/21/42/86/556214286.db2.gz JHRSDCPGNCQIHR-NTMALXAHSA-N -1 0 449.419 4.321 50 30 IIEARM CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3C)C(=O)[N-]C2=S)cc1 ZINC000009323912 556281809 /nfs/dbraw/zinc/28/18/09/556281809.db2.gz NJTVPRVEBHJXCP-CNPYVQQSSA-N -1 0 444.354 4.086 50 30 IIEARM COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000013914655 556332257 /nfs/dbraw/zinc/33/22/57/556332257.db2.gz HIZXWYJCHRLEMK-OQLLNIDSSA-N -1 0 433.283 4.048 50 30 IIEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)ccc1O ZINC000018030740 556681932 /nfs/dbraw/zinc/68/19/32/556681932.db2.gz KTTPQKLBGLNHQS-HXUWFJFHSA-N -1 0 436.851 4.232 50 30 IIEARM N#Cc1ccccc1CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)C1=O ZINC000033286899 557064403 /nfs/dbraw/zinc/06/44/03/557064403.db2.gz MULYWAQNBZWZHL-NDENLUEZSA-N -1 0 429.457 4.284 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc2[n-]c1=S ZINC000011601688 557207586 /nfs/dbraw/zinc/20/75/86/557207586.db2.gz WCUCYJQWAKTEPX-UHFFFAOYSA-N -1 0 431.901 4.168 50 30 IIEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101495222 557289073 /nfs/dbraw/zinc/28/90/73/557289073.db2.gz HJTDZRJHFJOUFP-FQEVSTJZSA-N -1 0 449.532 4.185 50 30 IIEARM CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000101403577 557292500 /nfs/dbraw/zinc/29/25/00/557292500.db2.gz VIVNKSWALYPTLZ-DNVJHFABSA-N -1 0 426.472 4.191 50 30 IIEARM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 ZINC000102753338 557383559 /nfs/dbraw/zinc/38/35/59/557383559.db2.gz OSSMYYWFZMFKQU-UYTDBDHRSA-N -1 0 441.534 4.358 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102804318 557386409 /nfs/dbraw/zinc/38/64/09/557386409.db2.gz CJIWTIKMQSATHL-GHNGSUTGSA-N -1 0 439.811 4.171 50 30 IIEARM CCOc1ccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)[O-])C(=O)N2CC)cc1 ZINC000100259587 557396043 /nfs/dbraw/zinc/39/60/43/557396043.db2.gz VAOSDFFGKWNCQN-ZQRXGZGKSA-N -1 0 426.494 4.173 50 30 IIEARM CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100309390 557399004 /nfs/dbraw/zinc/39/90/04/557399004.db2.gz VRQXBMIIKSZISJ-JBFWGNJVSA-N -1 0 442.493 4.035 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000100344524 557400505 /nfs/dbraw/zinc/40/05/05/557400505.db2.gz DOVUJCRIZRJTSX-MRJHHRETSA-N -1 0 448.406 4.369 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000104192937 557452754 /nfs/dbraw/zinc/45/27/54/557452754.db2.gz INGBJXWRFMDCQU-AYWGPLOBSA-N -1 0 437.536 4.406 50 30 IIEARM COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)[O-])c3cccnc3)C2=O)c(OC)c1 ZINC000524731461 569126489 /nfs/dbraw/zinc/12/64/89/569126489.db2.gz YVDKCVDRKMPIPE-OIQMFWTRSA-N -1 0 447.443 4.027 50 30 biogenic IIEARM CCOc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OCC)c1 ZINC000252599910 569193597 /nfs/dbraw/zinc/19/35/97/569193597.db2.gz DMOVDQYBYPLAKU-OCFWRVAFSA-N -1 0 426.494 4.416 50 30 IIEARM CCOc1ccc(N=C2S/C(=C\c3cn(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000252604294 569194436 /nfs/dbraw/zinc/19/44/36/569194436.db2.gz FYFUBNVLUADUSN-HTHTTXKWSA-N -1 0 435.505 4.358 50 30 IIEARM C[C@@]12C[C@@](O)(C(=O)CSCCC(=O)[O-])C[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 ZINC000252695191 569211175 /nfs/dbraw/zinc/21/11/75/569211175.db2.gz WDCBJRUXJJRFIT-UJCVZYHKSA-N -1 0 434.598 4.026 50 30 biogenic IIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000253534410 569284016 /nfs/dbraw/zinc/28/40/16/569284016.db2.gz CYWICJWKZPXJSA-IHZUBKJDSA-N -1 0 430.541 4.112 50 30 IIEARM N#Cc1cccc(C[C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002385898 569290632 /nfs/dbraw/zinc/29/06/32/569290632.db2.gz JCMKWCSZEZUIQG-LJQANCHMSA-N -1 0 426.472 4.483 50 30 IIEARM Cc1ccc(-c2nc(SCCCCN3C(=O)c4ccccc4C3=O)[n-]c(=O)c2C#N)cc1 ZINC000009042116 569292977 /nfs/dbraw/zinc/29/29/77/569292977.db2.gz ZIXHRKQSVLMHNM-UHFFFAOYSA-N -1 0 444.516 4.198 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000096336103 569396811 /nfs/dbraw/zinc/39/68/11/569396811.db2.gz OCAXLZUOGBYOGG-AWEZNQCLSA-N -1 0 431.267 4.282 50 30 IIEARM N#Cc1c2nc3ccccc3nc2n(-c2ccccc2)c1[N-]S(=O)(=O)c1ccccc1 ZINC000003167582 569441103 /nfs/dbraw/zinc/44/11/03/569441103.db2.gz NUCAEUHNUGSYIL-UHFFFAOYSA-N -1 0 425.473 4.246 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008742932 569473041 /nfs/dbraw/zinc/47/30/41/569473041.db2.gz GNTPFUCDOGMFOZ-FQEVSTJZSA-N -1 0 449.419 4.073 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1Cl ZINC000008827798 569477729 /nfs/dbraw/zinc/47/77/29/569477729.db2.gz QUGUGMSPGSZCAG-IBGZPJMESA-N -1 0 440.839 4.134 50 30 IIEARM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000009354497 569525029 /nfs/dbraw/zinc/52/50/29/569525029.db2.gz RJXOLUBLQRNADR-KRWDZBQOSA-N -1 0 442.880 4.294 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009463000 569537354 /nfs/dbraw/zinc/53/73/54/569537354.db2.gz UQLHHOLOVQESNI-OAQYLSRUSA-N -1 0 434.423 4.470 50 30 IIEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F ZINC000013690008 519778452 /nfs/dbraw/zinc/77/84/52/519778452.db2.gz JEPUSEOJFIXGIW-SFHVURJKSA-N -1 0 439.468 4.247 50 30 IIEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013551380 521463658 /nfs/dbraw/zinc/46/36/58/521463658.db2.gz GJFWTCHUELGSKA-JEBJBBSMSA-N -1 0 446.912 4.123 50 30 IIEARM CCc1cccc2c(C([O-])=C(C#N)C(=O)CCn3cnc4sc(C)c(C)c4c3=O)c[nH]c21 ZINC000102773984 521788185 /nfs/dbraw/zinc/78/81/85/521788185.db2.gz SUTXFCVSLSMSID-QGZVFWFLSA-N -1 0 446.532 4.100 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000000634318 555516369 /nfs/dbraw/zinc/51/63/69/555516369.db2.gz UKKHGYFDLBPITO-MRXNPFEDSA-N -1 0 429.860 4.422 50 30 IIEARM C[C@@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000032833541 556417650 /nfs/dbraw/zinc/41/76/50/556417650.db2.gz HYEFEAMVUZKYAH-GASCZTMLSA-N -1 0 431.945 4.416 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026533469 557243553 /nfs/dbraw/zinc/24/35/53/557243553.db2.gz UGBUYVCJJXJSOO-KRWDZBQOSA-N -1 0 439.424 4.282 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(Br)c2)no1 ZINC000101101625 557255543 /nfs/dbraw/zinc/25/55/43/557255543.db2.gz XSTIFXQJQKDGJX-GHNGSUTGSA-N -1 0 439.265 4.372 50 30 IIEARM O=C1CN2C(=C1c1nc(-c3ccc(Br)cc3)cs1)NC(=O)c1ccccc12 ZINC000102135449 557313326 /nfs/dbraw/zinc/31/33/26/557313326.db2.gz ARDFTVWSPBRBCN-UHFFFAOYSA-N -1 0 438.306 4.074 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)s1 ZINC000102656136 557361580 /nfs/dbraw/zinc/36/15/80/557361580.db2.gz YASYMYDOHDHLKU-IDTYTIONSA-N -1 0 427.482 4.025 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102800874 557390669 /nfs/dbraw/zinc/39/06/69/557390669.db2.gz NMFPJEMVLARMBX-MRJHHRETSA-N -1 0 448.406 4.369 50 30 IIEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 ZINC000002758059 562930211 /nfs/dbraw/zinc/93/02/11/562930211.db2.gz FNZHACBCLXJSBM-UHFFFAOYSA-N -1 0 430.411 4.470 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008856440 562965266 /nfs/dbraw/zinc/96/52/66/562965266.db2.gz VHVXGZDDADGJCI-FQEVSTJZSA-N -1 0 445.387 4.420 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000009260073 568818276 /nfs/dbraw/zinc/81/82/76/568818276.db2.gz WCOHKUAEAMHCNY-BOPFTXTBSA-N -1 0 440.883 4.142 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1OC ZINC000006282463 568881811 /nfs/dbraw/zinc/88/18/11/568881811.db2.gz OHQVHZWNVHOHMQ-SFHVURJKSA-N -1 0 440.452 4.082 50 30 IIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000253534411 569284063 /nfs/dbraw/zinc/28/40/63/569284063.db2.gz CYWICJWKZPXJSA-TZWLMOEPSA-N -1 0 430.541 4.112 50 30 IIEARM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000011990725 569303449 /nfs/dbraw/zinc/30/34/49/569303449.db2.gz AZNFYLBSRJSPBC-LWYOUWALSA-N -1 0 443.912 4.185 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081040 569333854 /nfs/dbraw/zinc/33/38/54/569333854.db2.gz ZNTSIOGJFVVGTL-OAQYLSRUSA-N -1 0 429.428 4.176 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009293116 569520182 /nfs/dbraw/zinc/52/01/82/569520182.db2.gz IZLYKMAGPIUOSQ-FQEVSTJZSA-N -1 0 445.387 4.286 50 30 IIEARM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009487942 569539828 /nfs/dbraw/zinc/53/98/28/569539828.db2.gz KXKQCJRHOHFADG-INIZCTEOSA-N -1 0 439.518 4.052 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009488180 569539868 /nfs/dbraw/zinc/53/98/68/569539868.db2.gz SKKGDZLMHCLNMV-AWEZNQCLSA-N -1 0 445.547 4.113 50 30 IIEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O ZINC000012342660 518264801 /nfs/dbraw/zinc/26/48/01/518264801.db2.gz LZZRLWAHOQNNJR-WOJGMQOQSA-N -1 0 427.865 4.287 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2[n-]c1=S ZINC000012622122 519159967 /nfs/dbraw/zinc/15/99/67/519159967.db2.gz GERXUXSXASUJBD-MRXNPFEDSA-N -1 0 427.526 4.351 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000012347234 520257535 /nfs/dbraw/zinc/25/75/35/520257535.db2.gz OVLHGLNVEDEYLY-IBGZPJMESA-N -1 0 429.476 4.064 50 30 IIEARM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1O ZINC000008768921 520630894 /nfs/dbraw/zinc/63/08/94/520630894.db2.gz ZCMPADUIZBYYTE-VCFFLEAFSA-N -1 0 432.885 4.376 50 30 IIEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)CC1 ZINC000022625797 521686925 /nfs/dbraw/zinc/68/69/25/521686925.db2.gz IONFMQKAILQGFC-JAIQZWGSSA-N -1 0 433.335 4.453 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)cc(OC)c1OC ZINC000009318196 521900051 /nfs/dbraw/zinc/90/00/51/521900051.db2.gz ONJGOEMODKFETJ-AWQFTUOYSA-N -1 0 449.876 4.077 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000836379 555566981 /nfs/dbraw/zinc/56/69/81/555566981.db2.gz BLRJJBWTXAIJPV-INIZCTEOSA-N -1 0 441.852 4.488 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000836376 555567016 /nfs/dbraw/zinc/56/70/16/555567016.db2.gz CASYEOORWWSNSQ-MRXNPFEDSA-N -1 0 441.852 4.488 50 30 IIEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 ZINC000001153089 555657488 /nfs/dbraw/zinc/65/74/88/555657488.db2.gz WRLPWYRUTNQLDW-GOSISDBHSA-N -1 0 439.493 4.318 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000006444679 556087862 /nfs/dbraw/zinc/08/78/62/556087862.db2.gz HEFNVTXVSDCJSJ-INIZCTEOSA-N -1 0 429.860 4.422 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000006444664 556087985 /nfs/dbraw/zinc/08/79/85/556087985.db2.gz HEFNVTXVSDCJSJ-MRXNPFEDSA-N -1 0 429.860 4.422 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000006460123 556089699 /nfs/dbraw/zinc/08/96/99/556089699.db2.gz IMXDWVTXOICMNE-FQEVSTJZSA-N -1 0 443.883 4.269 50 30 IIEARM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCC(=O)[O-])cc2)C1=O ZINC000008436855 556173374 /nfs/dbraw/zinc/17/33/74/556173374.db2.gz PAPHGYWTGZUVNR-PDGQHHTCSA-N -1 0 439.489 4.002 50 30 IIEARM C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\[O-])c1ccccc1 ZINC000008637044 556195061 /nfs/dbraw/zinc/19/50/61/556195061.db2.gz WBJGWNPZMJZUMC-MUYRKDRFSA-N -1 0 432.392 4.201 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000009087572 556245517 /nfs/dbraw/zinc/24/55/17/556245517.db2.gz IPEKPYCGZGSYKI-OAQYLSRUSA-N -1 0 429.428 4.176 50 30 IIEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)c1C#N ZINC000014170452 556381236 /nfs/dbraw/zinc/38/12/36/556381236.db2.gz IEWJAVZQZSVGFH-UHFFFAOYSA-N -1 0 438.490 4.262 50 30 IIEARM C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000032833546 556417617 /nfs/dbraw/zinc/41/76/17/556417617.db2.gz HYEFEAMVUZKYAH-GJZGRUSLSA-N -1 0 431.945 4.416 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009360020 556523326 /nfs/dbraw/zinc/52/33/26/556523326.db2.gz OVUCBICRNPPPMA-GOSISDBHSA-N -1 0 436.265 4.022 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000019644459 556839121 /nfs/dbraw/zinc/83/91/21/556839121.db2.gz SECXLDHUOXWQHN-LJQANCHMSA-N -1 0 446.463 4.392 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000000796047 557204830 /nfs/dbraw/zinc/20/48/30/557204830.db2.gz MURDUXMGDDMWHV-LJQANCHMSA-N -1 0 448.456 4.386 50 30 IIEARM COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc([N+](=O)[O-])c1[O-] ZINC000018197497 557246969 /nfs/dbraw/zinc/24/69/69/557246969.db2.gz GRAUCXQLIKGAGE-HXUWFJFHSA-N -1 0 438.436 4.238 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287480 557267894 /nfs/dbraw/zinc/26/78/94/557267894.db2.gz LQVNGMLGJTXRHJ-MRJHHRETSA-N -1 0 434.423 4.313 50 30 IIEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)c(C#N)c1C ZINC000000830818 557290831 /nfs/dbraw/zinc/29/08/31/557290831.db2.gz WCTVDJYSNVPEOB-MHWRWJLKSA-N -1 0 428.901 4.477 50 30 IIEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 ZINC000002856680 557316067 /nfs/dbraw/zinc/31/60/67/557316067.db2.gz WSNFOTOMSRDHND-UHFFFAOYSA-N -1 0 428.901 4.214 50 30 IIEARM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)s1 ZINC000033306548 557333423 /nfs/dbraw/zinc/33/34/23/557333423.db2.gz GWHSGVMAZFAVJS-VQHVLOKHSA-N -1 0 442.522 4.236 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102594640 557357196 /nfs/dbraw/zinc/35/71/96/557357196.db2.gz UHIVNWFZWKPHOW-AYWGPLOBSA-N -1 0 445.471 4.339 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000102618172 557359166 /nfs/dbraw/zinc/35/91/66/557359166.db2.gz BNGINQZTTPFCPX-MNWMYKRDSA-N -1 0 433.511 4.087 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102799458 557389721 /nfs/dbraw/zinc/38/97/21/557389721.db2.gz VQGUSRNKPSAAPU-SELCWUDQSA-N -1 0 439.468 4.011 50 30 IIEARM C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000100260916 557396770 /nfs/dbraw/zinc/39/67/70/557396770.db2.gz LGOWBHJOGSKTLS-UIEPMZJASA-N -1 0 426.881 4.284 50 30 IIEARM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102862344 557402869 /nfs/dbraw/zinc/40/28/69/557402869.db2.gz VOGGFPZRWWSBAY-NHFXJNLRSA-N -1 0 445.387 4.129 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000102890642 557405524 /nfs/dbraw/zinc/40/55/24/557405524.db2.gz QFDVISLOPRBRRG-YDJIHCHBSA-N -1 0 445.387 4.129 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 ZINC000009540926 562973131 /nfs/dbraw/zinc/97/31/31/562973131.db2.gz KNWRADJWCACUPH-OAHLLOKOSA-N -1 0 427.507 4.253 50 30 IIEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc2ccccc2o1 ZINC000018201288 568852494 /nfs/dbraw/zinc/85/24/94/568852494.db2.gz NQROHVDMEUOXDD-UHFFFAOYSA-N -1 0 434.477 4.306 50 30 IIEARM COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Br)c1O ZINC000016389468 568887329 /nfs/dbraw/zinc/88/73/29/568887329.db2.gz FNLJPPPKXOGSKC-GORDUTHDSA-N -1 0 436.277 4.035 50 30 IIEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006459743 568909914 /nfs/dbraw/zinc/90/99/14/568909914.db2.gz YBZRUMMUJCTMOX-OAQYLSRUSA-N -1 0 425.456 4.357 50 30 IIEARM C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccc2ccccc2c1 ZINC000031619652 569456922 /nfs/dbraw/zinc/45/69/22/569456922.db2.gz IVBMLTVLRBWDOF-MRXNPFEDSA-N -1 0 440.528 4.431 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009293115 569520163 /nfs/dbraw/zinc/52/01/63/569520163.db2.gz IZLYKMAGPIUOSQ-HXUWFJFHSA-N -1 0 445.387 4.286 50 30 IIEARM CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)C1=O ZINC000101168233 520051579 /nfs/dbraw/zinc/05/15/79/520051579.db2.gz DFQDCGRWOYHWAG-WPCFGXOUSA-N -1 0 432.567 4.048 50 30 IIEARM CCOC(=O)[C@H]1CCCN(CC(=O)N=C2[N-]c3ccccc3N=C(C)[C@@H]2c2ccccc2)C1 ZINC000054105837 521298645 /nfs/dbraw/zinc/29/86/45/521298645.db2.gz LRMBMBPGFKLKDE-GBXCKJPGSA-N -1 0 446.551 4.189 50 30 IIEARM COc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OC ZINC000002240232 522505699 /nfs/dbraw/zinc/50/56/99/522505699.db2.gz QJRALMQEPBXBNC-PAFNDRTPSA-N -1 0 432.885 4.289 50 30 IIEARM COc1ccc(-c2nc(CC(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)cs2)cc1 ZINC000040129714 523197529 /nfs/dbraw/zinc/19/75/29/523197529.db2.gz JFCYDDCQBGOYRQ-UHFFFAOYSA-N -1 0 428.944 4.422 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 ZINC000013133848 526400034 /nfs/dbraw/zinc/40/00/34/526400034.db2.gz NKRHKYCLCGBUIQ-INIZCTEOSA-N -1 0 436.518 4.194 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1 ZINC000009466371 526400969 /nfs/dbraw/zinc/40/09/69/526400969.db2.gz GDBWOCLUNXJCBT-INIZCTEOSA-N -1 0 448.529 4.399 50 30 IIEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 ZINC000013475907 527369580 /nfs/dbraw/zinc/36/95/80/527369580.db2.gz VSCZAUKTCNNUCX-ZMOGYAJESA-N -1 0 439.435 4.088 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000836371 555567026 /nfs/dbraw/zinc/56/70/26/555567026.db2.gz CASYEOORWWSNSQ-INIZCTEOSA-N -1 0 441.852 4.488 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000008838194 556226374 /nfs/dbraw/zinc/22/63/74/556226374.db2.gz OIMBVRRGQOVULS-GOSISDBHSA-N -1 0 439.468 4.167 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008915073 556232156 /nfs/dbraw/zinc/23/21/56/556232156.db2.gz LSUWDECQBMXUOS-GOSISDBHSA-N -1 0 439.811 4.328 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009069209 556245040 /nfs/dbraw/zinc/24/50/40/556245040.db2.gz FHNUVNFNUKYBIZ-INIZCTEOSA-N -1 0 441.852 4.488 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009243267 556266638 /nfs/dbraw/zinc/26/66/38/556266638.db2.gz YDSQAXXPYYMIQC-HXPMCKFVSA-N -1 0 436.464 4.389 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)s1 ZINC000009302096 556275943 /nfs/dbraw/zinc/27/59/43/556275943.db2.gz RBSHUMNFCZQWRY-QGZVFWFLSA-N -1 0 425.466 4.010 50 30 IIEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1 ZINC000013723765 556719027 /nfs/dbraw/zinc/71/90/27/556719027.db2.gz VKNHJUSFTAYGKK-KRWDZBQOSA-N -1 0 441.896 4.291 50 30 IIEARM C=CCn1c(C)cc(-c2csc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)n2)c1C ZINC000024716029 557126010 /nfs/dbraw/zinc/12/60/10/557126010.db2.gz ZLBRIZHOLKBSEW-UHFFFAOYSA-N -1 0 430.555 4.038 50 30 IIEARM N#Cc1c(=O)[n-]c(SCC(=O)c2ccc(Br)cc2)nc1-c1ccccc1 ZINC000024754779 557133812 /nfs/dbraw/zinc/13/38/12/557133812.db2.gz COYWBBJFRRJLDP-UHFFFAOYSA-N -1 0 426.295 4.458 50 30 IIEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000100006067 557236926 /nfs/dbraw/zinc/23/69/26/557236926.db2.gz BTHWNBGPNIDFSG-XMHGGMMESA-N -1 0 437.199 4.000 50 30 IIEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100005511 557236986 /nfs/dbraw/zinc/23/69/86/557236986.db2.gz NISSSRRNVUXYIG-PLRJNAJWSA-N -1 0 433.493 4.177 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102691018 557364303 /nfs/dbraw/zinc/36/43/03/557364303.db2.gz BPDHCILSFBQZTD-ZHHPLPSFSA-N -1 0 437.536 4.406 50 30 IIEARM CCOC(=O)c1cc(-c2cccs2)nc(SCC(=O)C=C([O-])C(F)(F)F)c1C#N ZINC000102831812 557394344 /nfs/dbraw/zinc/39/43/44/557394344.db2.gz SYRGGRGDLPKRJM-UHFFFAOYSA-N -1 0 442.440 4.041 50 30 IIEARM C=CCN(CC=C)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000006016112 568740016 /nfs/dbraw/zinc/74/00/16/568740016.db2.gz YONICELIYUIGPR-UHFFFAOYSA-N -1 0 435.343 4.064 50 30 IIEARM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OCC ZINC000003766084 568754287 /nfs/dbraw/zinc/75/42/87/568754287.db2.gz KZMRTYISCBKSQY-SFQUDFHCSA-N -1 0 446.575 4.258 50 30 IIEARM C=CCOc1c(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cccc1OC ZINC000015912395 568858630 /nfs/dbraw/zinc/85/86/30/568858630.db2.gz UEYAPMRZHXVTJE-ATVHPVEESA-N -1 0 427.503 4.364 50 30 IIEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767440 568867269 /nfs/dbraw/zinc/86/72/69/568867269.db2.gz QMLKBAMLCDRRLB-QGZVFWFLSA-N -1 0 448.523 4.018 50 30 IIEARM COc1ccc(C)cc1N=Nc1c(N)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000252632452 569204866 /nfs/dbraw/zinc/20/48/66/569204866.db2.gz VTRXEFZDIBFVGG-UHFFFAOYSA-N -1 0 426.691 4.051 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Br)cc2)no1 ZINC000008740917 569472951 /nfs/dbraw/zinc/47/29/51/569472951.db2.gz NVDRMADHTMPJMZ-MRXNPFEDSA-N -1 0 429.226 4.121 50 30 IIEARM O=C([O-])c1ccc(CSc2nc3n(n2)[C@@H](c2cccs2)C2C(=O)CCCC2=N3)cc1 ZINC000009856603 569571621 /nfs/dbraw/zinc/57/16/21/569571621.db2.gz STXODKMSVGDVQJ-SFHVURJKSA-N -1 0 438.534 4.352 50 30 IIEARM C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O ZINC000018254817 518331310 /nfs/dbraw/zinc/33/13/10/518331310.db2.gz BZUOMPICVBATEB-STZFKDTASA-N -1 0 428.469 4.442 50 30 IIEARM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC ZINC000072189884 520850038 /nfs/dbraw/zinc/85/00/38/520850038.db2.gz HNUJTWPZGMGSAT-ZQRXGZGKSA-N -1 0 426.494 4.416 50 30 IIEARM CCOc1ccc(N=C2S/C(=C/c3cn(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000252604295 521044918 /nfs/dbraw/zinc/04/49/18/521044918.db2.gz FYFUBNVLUADUSN-KRCJOYDVSA-N -1 0 435.505 4.358 50 30 IIEARM CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009411368 521269460 /nfs/dbraw/zinc/26/94/60/521269460.db2.gz NEARUSQJPCYZHK-IBGZPJMESA-N -1 0 440.477 4.235 50 30 IIEARM COC(=O)c1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252625993 521935822 /nfs/dbraw/zinc/93/58/22/521935822.db2.gz QTTHGXSLZROPFV-FRAXMPBDSA-N -1 0 430.869 4.059 50 30 IIEARM COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000013120540 522046139 /nfs/dbraw/zinc/04/61/39/522046139.db2.gz ILGKLUQMYOATNU-NTCAYCPXSA-N -1 0 446.455 4.412 50 30 IIEARM COc1ccc(CCN2C(=O)C[C@H](C(=O)[O-])S/C2=N\c2ccc(Cl)cc2)cc1OC ZINC000013372227 523945649 /nfs/dbraw/zinc/94/56/49/523945649.db2.gz WEGSTLHFAJRVGC-GLEDVZQVSA-N -1 0 448.928 4.006 50 30 IIEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000009265188 524392096 /nfs/dbraw/zinc/39/20/96/524392096.db2.gz ZOIFYYFIAVBVBQ-JAMLUQCHSA-N -1 0 428.448 4.040 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Br)c2)no1 ZINC000013550964 525050026 /nfs/dbraw/zinc/05/00/26/525050026.db2.gz YNPRDTHROFERMD-MRXNPFEDSA-N -1 0 429.226 4.121 50 30 IIEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c(O)c1 ZINC000001475982 555701466 /nfs/dbraw/zinc/70/14/66/555701466.db2.gz QVODIYLANFINKN-LPYMAVHISA-N -1 0 427.530 4.059 50 30 IIEARM O=C(C=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1 ZINC000002898576 555860659 /nfs/dbraw/zinc/86/06/59/555860659.db2.gz ZTCFFCBZVIGLSD-VAWYXSNFSA-N -1 0 429.479 4.266 50 30 IIEARM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OCC)c1 ZINC000006566037 556095025 /nfs/dbraw/zinc/09/50/25/556095025.db2.gz DMOVDQYBYPLAKU-POJNRUHKSA-N -1 0 426.494 4.416 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000009010537 556240964 /nfs/dbraw/zinc/24/09/64/556240964.db2.gz GLLHGYZUERIXCI-JOPVOSQUSA-N -1 0 449.503 4.318 50 30 IIEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000017282096 556674429 /nfs/dbraw/zinc/67/44/29/556674429.db2.gz NHICBZIRJCVPGF-YZNZPZSRSA-N -1 0 431.901 4.018 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)cc1F ZINC000013723383 556718981 /nfs/dbraw/zinc/71/89/81/556718981.db2.gz JSEXVEHJKISXTO-GOSISDBHSA-N -1 0 439.468 4.086 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 ZINC000101062660 557219345 /nfs/dbraw/zinc/21/93/45/557219345.db2.gz JNKBERDBXHZOHF-GHNGSUTGSA-N -1 0 439.265 4.372 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000101069857 557223345 /nfs/dbraw/zinc/22/33/45/557223345.db2.gz DEGVGPJTYHVGIM-HVESIFNPSA-N -1 0 443.253 4.273 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000101325229 557273671 /nfs/dbraw/zinc/27/36/71/557273671.db2.gz VLBMHLCAWNSEGB-DPEHCCBOSA-N -1 0 443.481 4.175 50 30 IIEARM COc1ccccc1/N=C1/S/C(=C/C(=O)[O-])C(=O)N1CCc1c[nH]c2ccc(C)cc12 ZINC000101379810 557281677 /nfs/dbraw/zinc/28/16/77/557281677.db2.gz WEWOKLZTPKMOQQ-RDQSSUSYSA-N -1 0 435.505 4.259 50 30 IIEARM Cc1nnc(=O)[nH]c1NN=Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000011666792 557301058 /nfs/dbraw/zinc/30/10/58/557301058.db2.gz FLWHMGQOEZGBFQ-VNSNFZHPSA-N -1 0 449.518 4.275 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1 ZINC000102531994 557343450 /nfs/dbraw/zinc/34/34/50/557343450.db2.gz ZDNYKBOHQQABJY-MRJHHRETSA-N -1 0 431.419 4.459 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102574961 557354706 /nfs/dbraw/zinc/35/47/06/557354706.db2.gz CYWIMIWWWFYQMN-DPEHCCBOSA-N -1 0 427.482 4.025 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(CC)cc2)s1 ZINC000102598855 557357591 /nfs/dbraw/zinc/35/75/91/557357591.db2.gz GKKAINGIFXYHHE-UYTDBDHRSA-N -1 0 441.534 4.432 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102691026 557364332 /nfs/dbraw/zinc/36/43/32/557364332.db2.gz BPDHCILSFBQZTD-AYWGPLOBSA-N -1 0 437.536 4.406 50 30 IIEARM CCc1cccc2c(C([O-])=C(C#N)C(=O)CCn3cnc4sc(C)c(C)c4c3=O)c[nH]c21 ZINC000102773983 557382331 /nfs/dbraw/zinc/38/23/31/557382331.db2.gz SUTXFCVSLSMSID-KRWDZBQOSA-N -1 0 446.532 4.100 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000102801249 557390958 /nfs/dbraw/zinc/39/09/58/557390958.db2.gz DYLNADAKNRJIIG-UYTDBDHRSA-N -1 0 441.852 4.331 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccccc1 ZINC000100430592 557402801 /nfs/dbraw/zinc/40/28/01/557402801.db2.gz WZJZBYJDZJARRK-CCEZHUSRSA-N -1 0 430.489 4.239 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000104124216 557450630 /nfs/dbraw/zinc/45/06/30/557450630.db2.gz QOAVIKVRZRWZRO-MOBKVPTQSA-N -1 0 433.435 4.469 50 30 IIEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O ZINC000002982369 557651680 /nfs/dbraw/zinc/65/16/80/557651680.db2.gz ZRYJVQCQDPXOPP-BOPFTXTBSA-N -1 0 442.924 4.004 50 30 IIEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000002991657 557656589 /nfs/dbraw/zinc/65/65/89/557656589.db2.gz BUDPZRJBBCFQEC-DEDYPNTBSA-N -1 0 437.473 4.032 50 30 IIEARM CCOP(=O)(OCC)[C@@H](NC(=O)N=S(=O)([O-])c1ccc(C)cc1)c1ccccc1 ZINC000003199535 562932747 /nfs/dbraw/zinc/93/27/47/562932747.db2.gz XEMVMCNZIOSSDO-GOSISDBHSA-N -1 0 440.458 4.152 50 30 IIEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006407743 562946718 /nfs/dbraw/zinc/94/67/18/562946718.db2.gz CTBRCXNQCGEARW-GOSISDBHSA-N -1 0 437.477 4.096 50 30 IIEARM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102886553 568621871 /nfs/dbraw/zinc/62/18/71/568621871.db2.gz MQDONNGRTVMOAT-NHFXJNLRSA-N -1 0 445.387 4.129 50 30 IIEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1Cl ZINC000005941306 568738969 /nfs/dbraw/zinc/73/89/69/568738969.db2.gz JBWUFNXLOUGZME-UHFFFAOYSA-N -1 0 441.896 4.273 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1 ZINC000006460076 568909861 /nfs/dbraw/zinc/90/98/61/568909861.db2.gz FSXUYOCUIRPQBM-FQEVSTJZSA-N -1 0 429.419 4.188 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(C)cc2)cc1 ZINC000006459736 568909873 /nfs/dbraw/zinc/90/98/73/568909873.db2.gz HLUAVYQBIPJPDG-JOCHJYFZSA-N -1 0 437.492 4.227 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 ZINC000006460075 568909912 /nfs/dbraw/zinc/90/99/12/568909912.db2.gz FSXUYOCUIRPQBM-HXUWFJFHSA-N -1 0 429.419 4.188 50 30 IIEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)nc1C ZINC000017180320 569175672 /nfs/dbraw/zinc/17/56/72/569175672.db2.gz VJFOVDJYXSKPNH-OAHLLOKOSA-N -1 0 440.502 4.083 50 30 IIEARM CCCNc1c2ccccc2oc(=O)c1N/C([O-])=N/CC1CCC(C(=O)OCC)CC1 ZINC000028048834 569406599 /nfs/dbraw/zinc/40/65/99/569406599.db2.gz COSLUYZEJHCRTF-UHFFFAOYSA-N -1 0 429.517 4.310 50 30 IIEARM COc1ccc(-c2nc(NCc3ccc(OCC(F)(F)F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130050 569490264 /nfs/dbraw/zinc/49/02/64/569490264.db2.gz QOFLYDQDJLTINL-UHFFFAOYSA-N -1 0 430.386 4.283 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361057 569525759 /nfs/dbraw/zinc/52/57/59/569525759.db2.gz UXDHNBUDOVXZFF-JBCNATCCSA-N -1 0 429.428 4.020 50 30 IIEARM O=C([O-])c1ccnc(N2CCC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c1 ZINC000328598721 569587918 /nfs/dbraw/zinc/58/79/18/569587918.db2.gz NYNIFJJAMGNERH-GOSISDBHSA-N -1 0 443.503 4.492 50 30 IIEARM O=C([O-])c1ccnc(N2CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c1 ZINC000328598722 569587927 /nfs/dbraw/zinc/58/79/27/569587927.db2.gz NYNIFJJAMGNERH-SFHVURJKSA-N -1 0 443.503 4.492 50 30 IIEARM CC(=S)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000040822855 518478947 /nfs/dbraw/zinc/47/89/47/518478947.db2.gz KGWUZOOAQWJKKA-NRFANRHFSA-N -1 0 426.538 4.497 50 30 IIEARM C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000013145687 519251645 /nfs/dbraw/zinc/25/16/45/519251645.db2.gz RLSGZEHEDWPXBM-LBPRGKRZSA-N -1 0 443.912 4.053 50 30 IIEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1OC(F)F ZINC000083957486 523376659 /nfs/dbraw/zinc/37/66/59/523376659.db2.gz XRMQFRMUNPUIMM-UHFFFAOYSA-N -1 0 432.253 4.358 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2cccc(F)c2)cc1 ZINC000013372614 523548401 /nfs/dbraw/zinc/54/84/01/523548401.db2.gz BUJCDEIXCUCHMB-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM Cn1c2ccccc2s/c1=N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000013283308 527118426 /nfs/dbraw/zinc/11/84/26/527118426.db2.gz NDCGPHQZVGGXIY-OSJOWCBESA-N -1 0 441.148 4.405 50 30 IIEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000013382049 527584168 /nfs/dbraw/zinc/58/41/68/527584168.db2.gz BNNSDYASOWOGHY-GOSISDBHSA-N -1 0 434.275 4.437 50 30 IIEARM [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(c2ccccc2)CC1 ZINC000002300960 555766575 /nfs/dbraw/zinc/76/65/75/555766575.db2.gz GAOUUJIDJLKUMS-UDWIEESQSA-N -1 0 439.151 4.073 50 30 IIEARM CCCc1cc(=O)nc(N=C(NC(O)=C(CC)c2ccccc2)Nc2ccc(F)cc2)[n-]1 ZINC000013749114 556298435 /nfs/dbraw/zinc/29/84/35/556298435.db2.gz ZXKMQTJBKZKECL-FQEVSTJZSA-N -1 0 435.503 4.462 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)s1 ZINC000100614024 556631663 /nfs/dbraw/zinc/63/16/63/556631663.db2.gz CQTOEYMGRJEPEZ-OUKQBFOZSA-N -1 0 428.539 4.018 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000000796043 557204667 /nfs/dbraw/zinc/20/46/67/557204667.db2.gz NLNNUNLSZWZAKH-LJQANCHMSA-N -1 0 448.456 4.386 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Br)cc2)no1 ZINC000101069990 557223691 /nfs/dbraw/zinc/22/36/91/557223691.db2.gz SVKXUIDJMQRSAQ-IBOXJLQUSA-N -1 0 445.294 4.433 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102708857 557367634 /nfs/dbraw/zinc/36/76/34/557367634.db2.gz GSUYKDKUADUWJA-LFVOPCPISA-N -1 0 435.867 4.155 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1Cl ZINC000102800691 557390638 /nfs/dbraw/zinc/39/06/38/557390638.db2.gz GHIMZBNLATZDCI-LFVOPCPISA-N -1 0 442.830 4.410 50 30 IIEARM COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000102802489 557390964 /nfs/dbraw/zinc/39/09/64/557390964.db2.gz LDJKTZDTLVHGQZ-AYWGPLOBSA-N -1 0 445.471 4.339 50 30 IIEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102860188 557399804 /nfs/dbraw/zinc/39/98/04/557399804.db2.gz VEWONAWRNABOEZ-IBOXJLQUSA-N -1 0 441.490 4.356 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000104184031 557452479 /nfs/dbraw/zinc/45/24/79/557452479.db2.gz FMAASEXIPATAOT-HOGKFDNTSA-N -1 0 441.499 4.237 50 30 IIEARM Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859061 557538335 /nfs/dbraw/zinc/53/83/35/557538335.db2.gz WVKASGJCZLHMES-QFIPXVFZSA-N -1 0 442.475 4.164 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009014780 562966571 /nfs/dbraw/zinc/96/65/71/562966571.db2.gz XMPWVCLFLGKPGP-ZDUSSCGKSA-N -1 0 433.898 4.289 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000015952315 563020419 /nfs/dbraw/zinc/02/04/19/563020419.db2.gz HSAILZBGXNCOLQ-IBGZPJMESA-N -1 0 435.867 4.312 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001464714 568820209 /nfs/dbraw/zinc/82/02/09/568820209.db2.gz FRXYSNGMLUBHID-KRWDZBQOSA-N -1 0 441.896 4.291 50 30 IIEARM C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)C1=O ZINC000032071304 568865944 /nfs/dbraw/zinc/86/59/44/568865944.db2.gz GYLBOTSHDLTEGS-DEOSSOPVSA-N -1 0 428.469 4.371 50 30 IIEARM CCOc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OCC)c1 ZINC000252599911 569193671 /nfs/dbraw/zinc/19/36/71/569193671.db2.gz DMOVDQYBYPLAKU-PTOVGEMASA-N -1 0 426.494 4.416 50 30 IIEARM C#CCOc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252618436 569198043 /nfs/dbraw/zinc/19/80/43/569198043.db2.gz LGOWBHJOGSKTLS-ZCXLDBAHSA-N -1 0 426.881 4.284 50 30 IIEARM COc1ccc(C=NN=C2S/C(=C/c3c(O)ccc4ccccc43)NC2=O)cc1OC ZINC000252628516 569203700 /nfs/dbraw/zinc/20/37/00/569203700.db2.gz SRXYLHWGBJCQDE-GPUGXGSLSA-N -1 0 433.489 4.157 50 30 IIEARM COc1ccc(CN(C(=O)CON=C(C)c2cccs2)c2ccccc2C(=O)[O-])cc1 ZINC000252635575 569207936 /nfs/dbraw/zinc/20/79/36/569207936.db2.gz WYZSMGZYOBWIHY-UHFFFAOYSA-N -1 0 438.505 4.429 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000009010540 569293044 /nfs/dbraw/zinc/29/30/44/569293044.db2.gz BGNDYJPZHOBKRQ-VOCPSOEZSA-N -1 0 437.467 4.449 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000020081036 569333817 /nfs/dbraw/zinc/33/38/17/569333817.db2.gz ZNTSIOGJFVVGTL-NRFANRHFSA-N -1 0 429.428 4.176 50 30 IIEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893814 569483615 /nfs/dbraw/zinc/48/36/15/569483615.db2.gz VPEFNZQGQDIFSV-OAQYLSRUSA-N -1 0 434.423 4.470 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009243460 569514928 /nfs/dbraw/zinc/51/49/28/569514928.db2.gz JVOBIYQCSUZGJT-HXPMCKFVSA-N -1 0 436.464 4.389 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000009453612 569536619 /nfs/dbraw/zinc/53/66/19/569536619.db2.gz GPFUCSWCHYKTKU-ZDUSSCGKSA-N -1 0 433.511 4.244 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009488177 569539838 /nfs/dbraw/zinc/53/98/38/569539838.db2.gz SKKGDZLMHCLNMV-CQSZACIVSA-N -1 0 445.547 4.113 50 30 IIEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1 ZINC000013693148 524295523 /nfs/dbraw/zinc/29/55/23/524295523.db2.gz JRZVEBXCHSZWDD-SFHVURJKSA-N -1 0 439.468 4.086 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2cccc(F)c2)cc1 ZINC000013372603 526021786 /nfs/dbraw/zinc/02/17/86/526021786.db2.gz AWLBXPANSBVZRS-OAQYLSRUSA-N -1 0 425.456 4.357 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2F)cc1 ZINC000013372602 526022842 /nfs/dbraw/zinc/02/28/42/526022842.db2.gz VLKAHAHENQBSIP-NRFANRHFSA-N -1 0 425.456 4.357 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000013552677 526027464 /nfs/dbraw/zinc/02/74/64/526027464.db2.gz IBHAWDULCDXEBX-KRWDZBQOSA-N -1 0 443.253 4.430 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000006445654 556088216 /nfs/dbraw/zinc/08/82/16/556088216.db2.gz NBSYUHWBMVOGQB-IBGZPJMESA-N -1 0 435.823 4.426 50 30 IIEARM COc1ccccc1[C@H]1C(C(=O)C=Cc2ccccc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459054 556089614 /nfs/dbraw/zinc/08/96/14/556089614.db2.gz VWRQZICNWDVWJO-QDEBQFNMSA-N -1 0 449.503 4.318 50 30 IIEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905082 556231517 /nfs/dbraw/zinc/23/15/17/556231517.db2.gz OURLWVORESITJL-HXUWFJFHSA-N -1 0 444.399 4.076 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009046405 556242755 /nfs/dbraw/zinc/24/27/55/556242755.db2.gz FIEFWWDEICTJSX-GOSISDBHSA-N -1 0 439.468 4.167 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)cc(OC)c1OC ZINC000009348422 556284037 /nfs/dbraw/zinc/28/40/37/556284037.db2.gz ZWLQITZKNUESPG-KEBDBYFISA-N -1 0 449.330 4.278 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000015724142 556545692 /nfs/dbraw/zinc/54/56/92/556545692.db2.gz HAEBJZVRFFNWGS-WIJYMUHASA-N -1 0 435.476 4.015 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000000796046 557204949 /nfs/dbraw/zinc/20/49/49/557204949.db2.gz MURDUXMGDDMWHV-IBGZPJMESA-N -1 0 448.456 4.386 50 30 IIEARM CCOC(=O)c1c(N=C(CC(=O)c2cccc(OC)c2)C(=O)[O-])sc2c1CCCC2 ZINC000101355706 557275271 /nfs/dbraw/zinc/27/52/71/557275271.db2.gz KEEBFSIIFRXTCO-VBKFSLOCSA-N -1 0 429.494 4.076 50 30 IIEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 ZINC000102368917 557318303 /nfs/dbraw/zinc/31/83/03/557318303.db2.gz OTCSSSVMBWYUBC-GHNGSUTGSA-N -1 0 439.493 4.161 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)s1 ZINC000102369258 557318672 /nfs/dbraw/zinc/31/86/72/557318672.db2.gz FRTBSMKUGIOQPN-GROYHEBESA-N -1 0 441.534 4.322 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102587213 557356048 /nfs/dbraw/zinc/35/60/48/557356048.db2.gz RBVVBEHSXZVPJU-MRJHHRETSA-N -1 0 431.419 4.459 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102705765 557366545 /nfs/dbraw/zinc/36/65/45/557366545.db2.gz QFOTZSJFALYGMT-MOBKVPTQSA-N -1 0 441.499 4.237 50 30 IIEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102797478 557388654 /nfs/dbraw/zinc/38/86/54/557388654.db2.gz ASEACWVWSUBRFR-LFVOPCPISA-N -1 0 435.505 4.180 50 30 IIEARM COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000102802487 557390906 /nfs/dbraw/zinc/39/09/06/557390906.db2.gz LDJKTZDTLVHGQZ-ZHHPLPSFSA-N -1 0 445.471 4.339 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102890946 557405305 /nfs/dbraw/zinc/40/53/05/557405305.db2.gz HMSFFTLRTBFXHC-WOOAAIBNSA-N -1 0 442.830 4.410 50 30 IIEARM CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102894153 557405974 /nfs/dbraw/zinc/40/59/74/557405974.db2.gz GXYUROXPNPKXHU-WOOAAIBNSA-N -1 0 440.477 4.078 50 30 IIEARM CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O ZINC000009296009 562969006 /nfs/dbraw/zinc/96/90/06/562969006.db2.gz NWWCIQHTBBPQIX-OZQNAZOOSA-N -1 0 432.885 4.376 50 30 IIEARM C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000009260070 568818210 /nfs/dbraw/zinc/81/82/10/568818210.db2.gz NYYIIMLZJSMMQK-YBEGLDIGSA-N -1 0 443.286 4.234 50 30 IIEARM CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252618142 569197957 /nfs/dbraw/zinc/19/79/57/569197957.db2.gz LEJWHAAILKLRRM-SFHVURJKSA-N -1 0 425.510 4.145 50 30 IIEARM C[C@@]12C[C@@](O)(C(=O)CSCCC(=O)[O-])C[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 ZINC000253500096 569283390 /nfs/dbraw/zinc/28/33/90/569283390.db2.gz WDCBJRUXJJRFIT-PVTZBJOXSA-N -1 0 434.598 4.026 50 30 biogenic IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)[O-])[C@H]3CC[C@]12C ZINC000253500057 569283419 /nfs/dbraw/zinc/28/34/19/569283419.db2.gz VMHHHNZLSMMOOZ-JONHZTPJSA-N -1 0 430.541 4.112 50 30 biogenic IIEARM C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)C1=O ZINC000032071308 569459248 /nfs/dbraw/zinc/45/92/48/569459248.db2.gz GYLBOTSHDLTEGS-XMMPIXPASA-N -1 0 428.469 4.371 50 30 IIEARM COc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O ZINC000008782175 569475774 /nfs/dbraw/zinc/47/57/74/569475774.db2.gz VKCHOSUHLJFCPR-VRXKTSEUSA-N -1 0 425.790 4.357 50 30 IIEARM COC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2[O-])sc2c1CCN(C)C2 ZINC000009046267 569498281 /nfs/dbraw/zinc/49/82/81/569498281.db2.gz YGZUMDFVYGJOBW-IFRROFPPSA-N -1 0 443.750 4.395 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009109892 569501931 /nfs/dbraw/zinc/50/19/31/569501931.db2.gz SLDOMHPCPQLDAS-ZDUSSCGKSA-N -1 0 433.898 4.289 50 30 IIEARM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)c(C)cc3OC)ccc2OCC(C)(C)C1=O ZINC000009171286 569509367 /nfs/dbraw/zinc/50/93/67/569509367.db2.gz BXIKGKAPRHERJX-UHFFFAOYSA-N -1 0 444.553 4.050 50 30 IIEARM C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000012412836 519014557 /nfs/dbraw/zinc/01/45/57/519014557.db2.gz JSCUHTQHVLVMSW-YBEGLDIGSA-N -1 0 426.856 4.418 50 30 IIEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1O ZINC000022229460 519125694 /nfs/dbraw/zinc/12/56/94/519125694.db2.gz ZRYJVQCQDPXOPP-GZTJUZNOSA-N -1 0 442.924 4.004 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccncc2)cc1F ZINC000013693367 523570207 /nfs/dbraw/zinc/57/02/07/523570207.db2.gz TYXWZZTVHQUTTF-GOSISDBHSA-N -1 0 439.468 4.086 50 30 IIEARM Cc1[nH]nc2c1[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199366 526537530 /nfs/dbraw/zinc/53/75/30/526537530.db2.gz PGNQMTDTFXWNTR-LHSJRXKWSA-N -1 0 435.505 4.201 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000836382 555567421 /nfs/dbraw/zinc/56/74/21/555567421.db2.gz BLRJJBWTXAIJPV-MRXNPFEDSA-N -1 0 441.852 4.488 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001129477 555643675 /nfs/dbraw/zinc/64/36/75/555643675.db2.gz WNRSTYAAIMOVJC-LJQANCHMSA-N -1 0 447.472 4.384 50 30 IIEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459057 556089587 /nfs/dbraw/zinc/08/95/87/556089587.db2.gz JKAGVJUJHAIVEW-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM CC(=O)c1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000008925905 556233988 /nfs/dbraw/zinc/23/39/88/556233988.db2.gz CLSBQVWFPSRSMX-LVWGJNHUSA-N -1 0 427.420 4.016 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccs2)s1 ZINC000012062510 556395738 /nfs/dbraw/zinc/39/57/38/556395738.db2.gz VKDUYOSONXMVSX-QGHHPUGFSA-N -1 0 439.518 4.014 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000015724141 556545784 /nfs/dbraw/zinc/54/57/84/556545784.db2.gz HAEBJZVRFFNWGS-VOCPSOEZSA-N -1 0 435.476 4.015 50 30 IIEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(CC)CC3)C2=O)c2ccccc21 ZINC000022935496 557052586 /nfs/dbraw/zinc/05/25/86/557052586.db2.gz QOMLTJIHEBUZPN-BUVRLJJBSA-N -1 0 431.536 4.121 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000101288046 557268211 /nfs/dbraw/zinc/26/82/11/557268211.db2.gz YRCSFQGRQARWTH-MRJHHRETSA-N -1 0 434.423 4.313 50 30 IIEARM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N/c1cccc(Cl)c1 ZINC000101226512 557282380 /nfs/dbraw/zinc/28/23/80/557282380.db2.gz IANYOPDCUJYIGF-LWYOUWALSA-N -1 0 443.912 4.185 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102546825 557348907 /nfs/dbraw/zinc/34/89/07/557348907.db2.gz UEDLFYMNXOQNKC-GHZOWXKBSA-N -1 0 436.464 4.232 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102570184 557354736 /nfs/dbraw/zinc/35/47/36/557354736.db2.gz OQMFSADNRWICOI-REQDGWNSSA-N -1 0 433.898 4.133 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102570180 557354830 /nfs/dbraw/zinc/35/48/30/557354830.db2.gz OQMFSADNRWICOI-MNWMYKRDSA-N -1 0 433.898 4.133 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2ccccc2c1 ZINC000102645584 557363676 /nfs/dbraw/zinc/36/36/76/557363676.db2.gz WXCHUKXETRROMH-QINSGFPZSA-N -1 0 430.489 4.239 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102797386 557388675 /nfs/dbraw/zinc/38/86/75/557388675.db2.gz IPCHJEZGCOSAQO-GROYHEBESA-N -1 0 425.897 4.435 50 30 IIEARM COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2c(O)cc(OC)cc2OC)C1=O ZINC000103325140 557433795 /nfs/dbraw/zinc/43/37/95/557433795.db2.gz JABFBLCZVGFUOF-LICLKQGHSA-N -1 0 447.896 4.216 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000104160655 557452131 /nfs/dbraw/zinc/45/21/31/557452131.db2.gz NITVDNPEXGYTNS-HVESIFNPSA-N -1 0 426.881 4.431 50 30 IIEARM Cc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2C1=O ZINC000100919205 557454910 /nfs/dbraw/zinc/45/49/10/557454910.db2.gz QMMIFWYVGNVUCF-QLYXXIJNSA-N -1 0 446.484 4.064 50 30 IIEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCc1ccc(Br)cc1F ZINC000013135957 562985115 /nfs/dbraw/zinc/98/51/15/562985115.db2.gz YQRAVRPYKSGYFO-UHFFFAOYSA-N -1 0 449.301 4.475 50 30 IIEARM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000003463854 568749886 /nfs/dbraw/zinc/74/98/86/568749886.db2.gz NYYIIMLZJSMMQK-MHWRWJLKSA-N -1 0 443.286 4.234 50 30 IIEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000252460115 569184471 /nfs/dbraw/zinc/18/44/71/569184471.db2.gz BTHWNBGPNIDFSG-UHFFFAOYSA-N -1 0 437.199 4.000 50 30 IIEARM C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)cc1 ZINC000253395330 569264601 /nfs/dbraw/zinc/26/46/01/569264601.db2.gz AJWCJSBTONWXII-QGZVFWFLSA-N -1 0 434.444 4.406 50 30 biogenic IIEARM CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009042113 569293040 /nfs/dbraw/zinc/29/30/40/569293040.db2.gz FTGZJLLDARPEMM-HNNXBMFYSA-N -1 0 434.521 4.135 50 30 IIEARM CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000002486832 569405063 /nfs/dbraw/zinc/40/50/63/569405063.db2.gz JNVQEWKMYXBDHU-UHFFFAOYSA-N -1 0 446.883 4.330 50 30 IIEARM O=C([O-])COc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000002486819 569405075 /nfs/dbraw/zinc/40/50/75/569405075.db2.gz USOAZDPUHVUKSC-UHFFFAOYSA-N -1 0 447.281 4.041 50 30 IIEARM COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(Cl)ccc2[O-])cc(C#N)c1=O ZINC000003252338 569442981 /nfs/dbraw/zinc/44/29/81/569442981.db2.gz PWEOYUQVABCMQK-UHFFFAOYSA-N -1 0 429.259 4.270 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008914432 569485419 /nfs/dbraw/zinc/48/54/19/569485419.db2.gz YDKPXTUMDUEGMT-LJQANCHMSA-N -1 0 435.867 4.312 50 30 IIEARM C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1C(F)(F)F ZINC000009042071 569497651 /nfs/dbraw/zinc/49/76/51/569497651.db2.gz IWKUSQABNCKMAZ-GFCCVEGCSA-N -1 0 444.438 4.447 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000009329097 569522882 /nfs/dbraw/zinc/52/28/82/569522882.db2.gz WWKVAMQAFSQUPA-JOCHJYFZSA-N -1 0 443.455 4.485 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000009763891 569566704 /nfs/dbraw/zinc/56/67/04/569566704.db2.gz YSIBOFZKLGBRLE-QGZVFWFLSA-N -1 0 425.238 4.220 50 30 IIEARM C=CCn1cc(-c2ccc(F)cc2)nc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000011866651 569582892 /nfs/dbraw/zinc/58/28/92/569582892.db2.gz WFCYMUFFQNLLKZ-UHFFFAOYSA-N -1 0 436.306 4.439 50 30 IIEARM CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000008872949 520561504 /nfs/dbraw/zinc/56/15/04/520561504.db2.gz LEJWHAAILKLRRM-FNWSHLARSA-N -1 0 425.510 4.145 50 30 IIEARM COc1cc(Br)c(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1OC ZINC000013365803 522018496 /nfs/dbraw/zinc/01/84/96/522018496.db2.gz AWQAMXPNKKIPIA-UVMWJGKXSA-N -1 0 435.270 4.214 50 30 IIEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 ZINC000013693147 524296777 /nfs/dbraw/zinc/29/67/77/524296777.db2.gz JRZVEBXCHSZWDD-GOSISDBHSA-N -1 0 439.468 4.086 50 30 IIEARM Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000064874268 525264823 /nfs/dbraw/zinc/26/48/23/525264823.db2.gz IORDUELLLWDFEK-JOCHJYFZSA-N -1 0 442.475 4.164 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000860878 555571902 /nfs/dbraw/zinc/57/19/02/555571902.db2.gz WYUUGIWVTSIHMZ-IBGZPJMESA-N -1 0 435.823 4.426 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1cccc(Br)c1 ZINC000006447020 556088446 /nfs/dbraw/zinc/08/84/46/556088446.db2.gz XQCUDFVUTLGBQC-SFHVURJKSA-N -1 0 436.265 4.022 50 30 IIEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002793323 556144686 /nfs/dbraw/zinc/14/46/86/556144686.db2.gz JTENXNISLJMOBB-LSFURLLWSA-N -1 0 449.439 4.191 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccs2)s1 ZINC000012062509 556395847 /nfs/dbraw/zinc/39/58/47/556395847.db2.gz VKDUYOSONXMVSX-DYZYQPBXSA-N -1 0 439.518 4.014 50 30 IIEARM COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000015932006 556565419 /nfs/dbraw/zinc/56/54/19/556565419.db2.gz HIZXWYJCHRLEMK-DHDCSXOGSA-N -1 0 433.283 4.048 50 30 IIEARM COc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000100720782 556657571 /nfs/dbraw/zinc/65/75/71/556657571.db2.gz ZQVDNBHWHFCYCO-OEAKJJBVSA-N -1 0 429.192 4.240 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccn2)cc1F ZINC000013732460 556720883 /nfs/dbraw/zinc/72/08/83/556720883.db2.gz PBZPYLWCGXXFKM-SFHVURJKSA-N -1 0 439.468 4.086 50 30 IIEARM COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)[O-])C2=C1C(=O)CC(C)(C)C2 ZINC000019913883 556943665 /nfs/dbraw/zinc/94/36/65/556943665.db2.gz DMFWGTFCYCQVNI-UHFFFAOYSA-N -1 0 437.536 4.465 50 30 IIEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2n[nH]c(SCc3ccc(Cl)c(Cl)c3)n2)c1 ZINC000020435786 557016495 /nfs/dbraw/zinc/01/64/95/557016495.db2.gz KIARNUMXIRQBEP-FBCYGCLPSA-N -1 0 439.284 4.464 50 30 IIEARM CCOc1ccccc1-c1noc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)n1 ZINC000024747950 557161599 /nfs/dbraw/zinc/16/15/99/557161599.db2.gz KSGCNMLHLIOYEY-UHFFFAOYSA-N -1 0 431.477 4.050 50 30 IIEARM O=[P@@]([O-])(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100043295 557238892 /nfs/dbraw/zinc/23/88/92/557238892.db2.gz DEXIXSRZQUFPIK-UHFFFAOYSA-N -1 0 428.081 4.293 50 30 IIEARM COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000018196118 557247900 /nfs/dbraw/zinc/24/79/00/557247900.db2.gz XHSFICOAOKXBKY-OAQYLSRUSA-N -1 0 446.463 4.368 50 30 IIEARM CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000101728091 557296214 /nfs/dbraw/zinc/29/62/14/557296214.db2.gz VGYWOBAJXKHEFT-LICLKQGHSA-N -1 0 426.450 4.152 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)s1 ZINC000102369261 557318815 /nfs/dbraw/zinc/31/88/15/557318815.db2.gz FRTBSMKUGIOQPN-HVESIFNPSA-N -1 0 441.534 4.322 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 ZINC000102589087 557356441 /nfs/dbraw/zinc/35/64/41/557356441.db2.gz NHZKILJKFXXBRG-IDTYTIONSA-N -1 0 445.497 4.317 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009320750 562969262 /nfs/dbraw/zinc/96/92/62/562969262.db2.gz ZRILRESCEUGNLA-HNNXBMFYSA-N -1 0 443.481 4.331 50 30 IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@]12C ZINC000253499533 568642664 /nfs/dbraw/zinc/64/26/64/568642664.db2.gz JBBNFGYRYNBDIH-GFVQFDCKSA-N -1 0 430.541 4.110 50 30 biogenic IIEARM COC(=O)c1ccc(NN=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000252596293 569193309 /nfs/dbraw/zinc/19/33/09/569193309.db2.gz CIARBOCLVHBYNO-UHFFFAOYSA-N -1 0 428.080 4.150 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101618 569334019 /nfs/dbraw/zinc/33/40/19/569334019.db2.gz JCMDISMQNIEEEI-OAQYLSRUSA-N -1 0 429.428 4.176 50 30 IIEARM COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)cc1 ZINC000217827882 569453777 /nfs/dbraw/zinc/45/37/77/569453777.db2.gz DFIKXMGJSUSADN-VFAFIFLJSA-N -1 0 442.423 4.451 50 30 biogenic IIEARM COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042029 569497674 /nfs/dbraw/zinc/49/76/74/569497674.db2.gz XUJQSMBGVCZIBI-UHFFFAOYSA-N -1 0 426.885 4.114 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000009243459 569514976 /nfs/dbraw/zinc/51/49/76/569514976.db2.gz JVOBIYQCSUZGJT-CWTRNNRKSA-N -1 0 436.464 4.389 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 ZINC000009449763 569536230 /nfs/dbraw/zinc/53/62/30/569536230.db2.gz LBEXCFGVJXJLGI-HNNXBMFYSA-N -1 0 445.497 4.474 50 30 IIEARM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009487299 569539709 /nfs/dbraw/zinc/53/97/09/569539709.db2.gz SJORETKPTUOGGN-AWEZNQCLSA-N -1 0 445.547 4.113 50 30 IIEARM CN(C)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000009545145 569546072 /nfs/dbraw/zinc/54/60/72/569546072.db2.gz JMWKVIININBUKG-KRWDZBQOSA-N -1 0 445.953 4.204 50 30 IIEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000013571734 518838576 /nfs/dbraw/zinc/83/85/76/518838576.db2.gz MXNYIUINATULPY-YBEGLDIGSA-N -1 0 426.856 4.416 50 30 IIEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1 ZINC000001829035 519017383 /nfs/dbraw/zinc/01/73/83/519017383.db2.gz QZPOSDCDTSYLNE-OWBBTNHHSA-N -1 0 425.531 4.149 50 30 IIEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F ZINC000013690007 519778511 /nfs/dbraw/zinc/77/85/11/519778511.db2.gz JEPUSEOJFIXGIW-GOSISDBHSA-N -1 0 439.468 4.247 50 30 IIEARM CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000009311475 520858353 /nfs/dbraw/zinc/85/83/53/520858353.db2.gz UXTWOSPJPBMNJZ-LICLKQGHSA-N -1 0 432.885 4.094 50 30 IIEARM COc1cc(C(=O)/C=C/c2cccc(NC(=O)C(F)(F)F)c2)ccc1SCC(=O)[O-] ZINC000058160916 522049445 /nfs/dbraw/zinc/04/94/45/522049445.db2.gz ASQYJQNAKATSHV-FNORWQNLSA-N -1 0 439.411 4.269 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Br)c2)no1 ZINC000013550960 525050922 /nfs/dbraw/zinc/05/09/22/525050922.db2.gz YNPRDTHROFERMD-INIZCTEOSA-N -1 0 429.226 4.121 50 30 IIEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069961 526955622 /nfs/dbraw/zinc/95/56/22/526955622.db2.gz PCEBJUBIXOFVSH-NHFXJNLRSA-N -1 0 449.304 4.466 50 30 IIEARM O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1[O-] ZINC000036725821 527326091 /nfs/dbraw/zinc/32/60/91/527326091.db2.gz YNYKFCKDVSEZKO-OEAKJJBVSA-N -1 0 442.439 4.419 50 30 IIEARM O=C([O-])[C@@H](NC(=O)CCCCCNC(=O)N1CCn2c3ccccc3nc21)c1ccccc1 ZINC000082059858 527642957 /nfs/dbraw/zinc/64/29/57/527642957.db2.gz YCKLUOVLDFYRCC-NRFANRHFSA-N -1 0 449.511 4.113 50 30 biogenic IIEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001478659 555701971 /nfs/dbraw/zinc/70/19/71/555701971.db2.gz XPRCPUYGTDCAPH-OEAKJJBVSA-N -1 0 441.557 4.362 50 30 IIEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-] ZINC000002793248 556144664 /nfs/dbraw/zinc/14/46/64/556144664.db2.gz JWWXTVKBCPBOIG-LSFURLLWSA-N -1 0 449.439 4.191 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)s1 ZINC000008740842 556206625 /nfs/dbraw/zinc/20/66/25/556206625.db2.gz XDSPXANAEQGCBJ-IBGZPJMESA-N -1 0 435.505 4.417 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(Br)c2)cc(OC)c1OC ZINC000009088649 556245782 /nfs/dbraw/zinc/24/57/82/556245782.db2.gz QTQPSLVDOCCHFM-KEBDBYFISA-N -1 0 449.330 4.278 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009243268 556266719 /nfs/dbraw/zinc/26/67/19/556266719.db2.gz YDSQAXXPYYMIQC-BLVKFPJESA-N -1 0 436.464 4.389 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009360023 556523230 /nfs/dbraw/zinc/52/32/30/556523230.db2.gz OVUCBICRNPPPMA-SFHVURJKSA-N -1 0 436.265 4.022 50 30 IIEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000017282100 556674522 /nfs/dbraw/zinc/67/45/22/556674522.db2.gz NHICBZIRJCVPGF-LTRAUPRXSA-N -1 0 431.901 4.018 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)cc1F ZINC000013723386 556718994 /nfs/dbraw/zinc/71/89/94/556718994.db2.gz JSEXVEHJKISXTO-SFHVURJKSA-N -1 0 439.468 4.086 50 30 IIEARM O=C([O-])[C@H](Cc1c[nH]c2cccnc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000328599042 557021055 /nfs/dbraw/zinc/02/10/55/557021055.db2.gz PXSDGRSMKHSXAY-QFIPXVFZSA-N -1 0 427.460 4.302 50 30 IIEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c(C#N)c1C ZINC000101141687 557262129 /nfs/dbraw/zinc/26/21/29/557262129.db2.gz UXHVGMQCRQBXJS-MHWRWJLKSA-N -1 0 428.901 4.477 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)s1 ZINC000100161681 557338906 /nfs/dbraw/zinc/33/89/06/557338906.db2.gz PZVYTAGDTIFAAT-FYWRMAATSA-N -1 0 440.550 4.026 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102653211 557361654 /nfs/dbraw/zinc/36/16/54/557361654.db2.gz PADMGSHDVBSMCQ-QPAAHAPSSA-N -1 0 436.464 4.232 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102860801 557401694 /nfs/dbraw/zinc/40/16/94/557401694.db2.gz XICTXOSVKOVTPD-WOOAAIBNSA-N -1 0 435.823 4.270 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000102868347 557404747 /nfs/dbraw/zinc/40/47/47/557404747.db2.gz RCHFLNAMNMZWAC-JBCNATCCSA-N -1 0 429.428 4.020 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(SC)cc2)s1 ZINC000008969364 562966315 /nfs/dbraw/zinc/96/63/15/562966315.db2.gz ZJNTWTZKDYBZBX-AWEZNQCLSA-N -1 0 445.547 4.358 50 30 IIEARM Cc1c2cc(C)c(C)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2oc1C(=O)N1CCCC1 ZINC000065010513 569088327 /nfs/dbraw/zinc/08/83/27/569088327.db2.gz OHKVXHJEJDVSIE-UHFFFAOYSA-N -1 0 437.521 4.267 50 30 IIEARM CC(C)(C)n1ncc(SCC(=N[O-])c2ccc(Br)cc2)c(Cl)c1=O ZINC000252605312 569194414 /nfs/dbraw/zinc/19/44/14/569194414.db2.gz GHXVXILGRUMGRE-UHFFFAOYSA-N -1 0 430.755 4.385 50 30 IIEARM CCOc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2CC)cc1 ZINC000252629448 569203911 /nfs/dbraw/zinc/20/39/11/569203911.db2.gz UGAIZPCGUTZLPJ-LRSFCCPYSA-N -1 0 426.494 4.173 50 30 IIEARM CCCO[C@@]1([N-]S(=O)(=O)c2ccccc2)c2ccccc2C(=O)C(Cl)=C1Cl ZINC000003095689 569213173 /nfs/dbraw/zinc/21/31/73/569213173.db2.gz UFUHSNAGRHCRTA-IBGZPJMESA-N -1 0 426.321 4.130 50 30 IIEARM COC(=O)C[C@H](c1ccc(C#N)cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114339 569382891 /nfs/dbraw/zinc/38/28/91/569382891.db2.gz NZJZYZUUGZACRK-GOSISDBHSA-N -1 0 441.439 4.438 50 30 biogenic IIEARM COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)cc1 ZINC000217827950 569453791 /nfs/dbraw/zinc/45/37/91/569453791.db2.gz DFIKXMGJSUSADN-GFIJVFARSA-N -1 0 442.423 4.451 50 30 biogenic IIEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000009007664 569496234 /nfs/dbraw/zinc/49/62/34/569496234.db2.gz YKQNDNKUAAMJGG-QGZVFWFLSA-N -1 0 436.265 4.022 50 30 IIEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009012644 569496567 /nfs/dbraw/zinc/49/65/67/569496567.db2.gz PCJPHMUJJABCHD-HNNXBMFYSA-N -1 0 443.506 4.035 50 30 IIEARM COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009065034 569499585 /nfs/dbraw/zinc/49/95/85/569499585.db2.gz HCCLKBMUAMCORX-KRWDZBQOSA-N -1 0 442.518 4.319 50 30 IIEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 ZINC000009440754 569535274 /nfs/dbraw/zinc/53/52/74/569535274.db2.gz SMPAFOCLLAKRFM-UHFFFAOYSA-N -1 0 438.439 4.447 50 30 IIEARM C#CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000252618435 518320964 /nfs/dbraw/zinc/32/09/64/518320964.db2.gz LGOWBHJOGSKTLS-DDOGFQLYSA-N -1 0 426.881 4.284 50 30 IIEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000012275641 521482937 /nfs/dbraw/zinc/48/29/37/521482937.db2.gz BHTVBSNLJSTBOL-LHLOQNFPSA-N -1 0 447.520 4.486 50 30 IIEARM CCOC(=O)c1sc([N-]/N=C2\SC(=N)N=C2c2ccccc2)c(C(=O)OCC)c1C ZINC000009441618 521610222 /nfs/dbraw/zinc/61/02/22/521610222.db2.gz QHHXEDGDJQQYSM-SIQIHLARSA-N -1 0 444.538 4.306 50 30 IIEARM CN(Cc1ccccc1)S(=O)(=O)[N-]C(=O)C=Cc1ccc(OCc2ccccn2)cc1 ZINC000040153198 523346773 /nfs/dbraw/zinc/34/67/73/523346773.db2.gz DFVNMEPUYMCAAZ-NTCAYCPXSA-N -1 0 437.521 4.007 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000013598314 523565750 /nfs/dbraw/zinc/56/57/50/523565750.db2.gz IPEKPYCGZGSYKI-NRFANRHFSA-N -1 0 429.428 4.176 50 30 IIEARM Cc1nn(Cc2ccccc2Cl)c(C)c1C([O-])=C(C#N)c1nnc(-c2ccccc2)n1C ZINC000060043948 526298060 /nfs/dbraw/zinc/29/80/60/526298060.db2.gz MEPSFDAXVWYJLK-IBGZPJMESA-N -1 0 444.926 4.487 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000009993267 527578772 /nfs/dbraw/zinc/57/87/72/527578772.db2.gz HQCLOJPPZCDZQV-HXUWFJFHSA-N -1 0 429.419 4.188 50 30 IIEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 ZINC000001153088 555657454 /nfs/dbraw/zinc/65/74/54/555657454.db2.gz WRLPWYRUTNQLDW-SFHVURJKSA-N -1 0 439.493 4.318 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccco2)nc1C ZINC000008740675 556206233 /nfs/dbraw/zinc/20/62/33/556206233.db2.gz NZFOJNGAEFTIAK-CQSZACIVSA-N -1 0 444.490 4.066 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000008846418 556227151 /nfs/dbraw/zinc/22/71/51/556227151.db2.gz RPVFMTFQBCQQLZ-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)cc1 ZINC000013898700 556330487 /nfs/dbraw/zinc/33/04/87/556330487.db2.gz FNNZJJQHJXCQNU-YZNZPZSRSA-N -1 0 431.901 4.018 50 30 IIEARM CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000033729972 556628038 /nfs/dbraw/zinc/62/80/38/556628038.db2.gz VRQXBMIIKSZISJ-PUGVQKEDSA-N -1 0 442.493 4.035 50 30 IIEARM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ncc([N+](=O)[O-])s2)cc1 ZINC000016700100 556629744 /nfs/dbraw/zinc/62/97/44/556629744.db2.gz RLJLNNGUDDSCCY-HNNXBMFYSA-N -1 0 427.463 4.204 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)nc1C ZINC000017160290 556670569 /nfs/dbraw/zinc/67/05/69/556670569.db2.gz DERGDDRHXTXPLC-MRXNPFEDSA-N -1 0 438.461 4.004 50 30 IIEARM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000033932328 556742808 /nfs/dbraw/zinc/74/28/08/556742808.db2.gz LCHYSSNEHNYSJN-DHDCSXOGSA-N -1 0 428.828 4.126 50 30 IIEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)n1 ZINC000008576346 556841914 /nfs/dbraw/zinc/84/19/14/556841914.db2.gz GVEQZWALRIJMGY-VAWYXSNFSA-N -1 0 442.928 4.356 50 30 IIEARM CCOc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000000801596 557219901 /nfs/dbraw/zinc/21/99/01/557219901.db2.gz PQIVRNKNQUHVSA-MRXNPFEDSA-N -1 0 427.507 4.090 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Br)cc2)no1 ZINC000101069860 557223428 /nfs/dbraw/zinc/22/34/28/557223428.db2.gz DEGVGPJTYHVGIM-GROYHEBESA-N -1 0 443.253 4.273 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102546816 557348980 /nfs/dbraw/zinc/34/89/80/557348980.db2.gz UEDLFYMNXOQNKC-QJGVGSKSSA-N -1 0 436.464 4.232 50 30 IIEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccc2ccccc21 ZINC000102515982 557350560 /nfs/dbraw/zinc/35/05/60/557350560.db2.gz AJWFHIOVDMJGTA-ZHHPLPSFSA-N -1 0 431.488 4.307 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102553764 557358426 /nfs/dbraw/zinc/35/84/26/557358426.db2.gz PADMGSHDVBSMCQ-GHZOWXKBSA-N -1 0 436.464 4.232 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102615865 557359345 /nfs/dbraw/zinc/35/93/45/557359345.db2.gz QXIKXMKNIFTGNI-MRPLLJTBSA-N -1 0 447.925 4.441 50 30 IIEARM CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102649083 557361333 /nfs/dbraw/zinc/36/13/33/557361333.db2.gz WCYQDJQPMXKBFL-NHFXJNLRSA-N -1 0 427.884 4.360 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102651366 557361561 /nfs/dbraw/zinc/36/15/61/557361561.db2.gz UEDLFYMNXOQNKC-QPAAHAPSSA-N -1 0 436.464 4.232 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102804417 557386378 /nfs/dbraw/zinc/38/63/78/557386378.db2.gz JQQHJYDIPRKXTM-YDJIHCHBSA-N -1 0 445.387 4.264 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102800023 557390116 /nfs/dbraw/zinc/39/01/16/557390116.db2.gz RQBOVACZNPLTRV-SELCWUDQSA-N -1 0 436.291 4.070 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102860798 557401636 /nfs/dbraw/zinc/40/16/36/557401636.db2.gz XICTXOSVKOVTPD-LFVOPCPISA-N -1 0 435.823 4.270 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102890944 557405376 /nfs/dbraw/zinc/40/53/76/557405376.db2.gz HMSFFTLRTBFXHC-LFVOPCPISA-N -1 0 442.830 4.410 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000102890638 557405535 /nfs/dbraw/zinc/40/55/35/557405535.db2.gz QFDVISLOPRBRRG-NHFXJNLRSA-N -1 0 445.387 4.129 50 30 IIEARM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100505463 557411662 /nfs/dbraw/zinc/41/16/62/557411662.db2.gz UNKJTUZXWYWENM-FQEVSTJZSA-N -1 0 428.485 4.248 50 30 IIEARM CCOP(=O)(OCC)[C@H](NC(=O)N=S(=O)([O-])c1ccc(C)cc1)c1ccccc1 ZINC000003199533 562932754 /nfs/dbraw/zinc/93/27/54/562932754.db2.gz XEMVMCNZIOSSDO-SFHVURJKSA-N -1 0 440.458 4.152 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000009320298 562969298 /nfs/dbraw/zinc/96/92/98/562969298.db2.gz LQLTXICPQFVKRR-HNNXBMFYSA-N -1 0 443.481 4.331 50 30 IIEARM CN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[n-]1)C1CCCCC1 ZINC000015952211 563020310 /nfs/dbraw/zinc/02/03/10/563020310.db2.gz POSMACBQQYMFTM-UHFFFAOYSA-N -1 0 438.597 4.489 50 30 IIEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1 ZINC000001829037 568741636 /nfs/dbraw/zinc/74/16/36/568741636.db2.gz QZPOSDCDTSYLNE-GXYBQNOFSA-N -1 0 425.531 4.149 50 30 IIEARM COC(=O)c1cc(C([O-])=C(C#N)c2nc3ccc(C(F)(F)F)cc3s2)cc([N+](=O)[O-])c1 ZINC000003255198 568744023 /nfs/dbraw/zinc/74/40/23/568744023.db2.gz XPZCBGPYXIVQKK-ZDUSSCGKSA-N -1 0 449.366 4.500 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000006645199 568807221 /nfs/dbraw/zinc/80/72/21/568807221.db2.gz NFDNJDNCPYIOQI-DHDCSXOGSA-N -1 0 447.274 4.233 50 30 IIEARM O=C(N=S(=O)([O-])c1cnccc1Sc1cccc(Cl)c1)NC1CCCCC1 ZINC000006238424 568880689 /nfs/dbraw/zinc/88/06/89/568880689.db2.gz FOASGZNDUKVVBL-UHFFFAOYSA-N -1 0 425.963 4.411 50 30 IIEARM N#Cc1ccccc1C[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002385894 569290644 /nfs/dbraw/zinc/29/06/44/569290644.db2.gz IIXHWVWQIRQSSX-LJQANCHMSA-N -1 0 426.472 4.483 50 30 IIEARM CCOC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)ccc2NC(C)=O)c(F)cc1Cl ZINC000328595854 569317842 /nfs/dbraw/zinc/31/78/42/569317842.db2.gz GWQLOSABSFWFIB-UHFFFAOYSA-N -1 0 444.868 4.073 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000020101614 569333940 /nfs/dbraw/zinc/33/39/40/569333940.db2.gz JCMDISMQNIEEEI-NRFANRHFSA-N -1 0 429.428 4.176 50 30 IIEARM O=C([O-])COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br ZINC000002486826 569405108 /nfs/dbraw/zinc/40/51/08/569405108.db2.gz TZDXKBFJWOLYLU-UHFFFAOYSA-N -1 0 447.281 4.041 50 30 IIEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccccc2Cl)c1=O ZINC000003291866 569444483 /nfs/dbraw/zinc/44/44/83/569444483.db2.gz WPQLKSFQXJUVGK-UHFFFAOYSA-N -1 0 429.657 4.062 50 30 IIEARM [O-]c1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)c(O)c1Br ZINC000008798175 569476427 /nfs/dbraw/zinc/47/64/27/569476427.db2.gz ZVUZTONBCNIEEU-IDUWFGFVSA-N -1 0 445.136 4.355 50 30 IIEARM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009243463 569514994 /nfs/dbraw/zinc/51/49/94/569514994.db2.gz JVOBIYQCSUZGJT-BUXKBTBVSA-N -1 0 436.464 4.389 50 30 IIEARM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cc(-c2ccccc2)[nH]n1 ZINC000009308782 569521536 /nfs/dbraw/zinc/52/15/36/569521536.db2.gz OKCHUFKCEKATOC-KEBDBYFISA-N -1 0 441.314 4.348 50 30 IIEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccc(F)c(Cl)c2)c1=O ZINC000009440485 569535182 /nfs/dbraw/zinc/53/51/82/569535182.db2.gz LVANLRMDAJZQHI-UHFFFAOYSA-N -1 0 447.647 4.201 50 30 IIEARM COC(=O)c1c(C)[nH]c(-c2ccccc2)c1/C=C/C(=O)c1c([O-])c2ccccc2oc1=O ZINC000009972762 569576371 /nfs/dbraw/zinc/57/63/71/569576371.db2.gz QQCJQXCQMLXCIN-OUKQBFOZSA-N -1 0 429.428 4.485 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000104225140 569588200 /nfs/dbraw/zinc/58/82/00/569588200.db2.gz HJCPQLOWHRZRNM-QXMHVHEDSA-N -1 0 448.957 4.363 50 30 IIEARM CC(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000103119135 518211796 /nfs/dbraw/zinc/21/17/96/518211796.db2.gz VIVNKSWALYPTLZ-VABKMULXSA-N -1 0 426.472 4.191 50 30 IIEARM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000013387782 521239309 /nfs/dbraw/zinc/23/93/09/521239309.db2.gz AMHZIYYPGXSTRT-JOCHJYFZSA-N -1 0 437.492 4.309 50 30 IIEARM C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000253497672 525913601 /nfs/dbraw/zinc/91/36/01/525913601.db2.gz CYWICJWKZPXJSA-JGIRVKCPSA-N -1 0 430.541 4.112 50 30 IIEARM O=C([O-])[C@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095670084 526337309 /nfs/dbraw/zinc/33/73/09/526337309.db2.gz JEDHLIXWSMGAEZ-REOHCLBHSA-N -1 0 430.063 4.377 50 30 IIEARM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)C1=O ZINC000012629508 526735313 /nfs/dbraw/zinc/73/53/13/526735313.db2.gz MKJVBZQQDXDFQI-UDWIEESQSA-N -1 0 429.457 4.284 50 30 IIEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000013382048 527584641 /nfs/dbraw/zinc/58/46/41/527584641.db2.gz BNNSDYASOWOGHY-SFHVURJKSA-N -1 0 434.275 4.437 50 30 IIEARM [O-]c1c(Br)cc(Br)cc1/C=N/NC(=S)NC1CCCCC1 ZINC000004229654 555977690 /nfs/dbraw/zinc/97/76/90/555977690.db2.gz DWXLOECRWYIJGS-CAOOACKPSA-N -1 0 435.185 4.048 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccco2)nc1C ZINC000008740676 556206287 /nfs/dbraw/zinc/20/62/87/556206287.db2.gz NZFOJNGAEFTIAK-AWEZNQCLSA-N -1 0 444.490 4.066 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009312267 556280508 /nfs/dbraw/zinc/28/05/08/556280508.db2.gz FSOWOUILGXIBKV-IBGZPJMESA-N -1 0 435.823 4.426 50 30 IIEARM COc1ccc(-c2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)[n-]c(=O)c2C#N)cc1 ZINC000032882974 556509301 /nfs/dbraw/zinc/50/93/01/556509301.db2.gz TYAILEHLGIIVAK-UHFFFAOYSA-N -1 0 435.549 4.195 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000015856351 556557682 /nfs/dbraw/zinc/55/76/82/556557682.db2.gz YYWXPSKNXWFWGG-FLIBITNWSA-N -1 0 449.319 4.393 50 30 IIEARM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000033764330 556631835 /nfs/dbraw/zinc/63/18/35/556631835.db2.gz RVSFNOLIDXLKEZ-SXGWCWSVSA-N -1 0 447.310 4.113 50 30 IIEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccccc3)[nH]c(Nc3ccccc3)n2)c1 ZINC000034098575 556767356 /nfs/dbraw/zinc/76/73/56/556767356.db2.gz NYZUTTZQJYIBTC-OEAKJJBVSA-N -1 0 442.439 4.419 50 30 IIEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)nc1C ZINC000017180318 557034488 /nfs/dbraw/zinc/03/44/88/557034488.db2.gz VJFOVDJYXSKPNH-HNNXBMFYSA-N -1 0 440.502 4.083 50 30 IIEARM CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466899 557218916 /nfs/dbraw/zinc/21/89/16/557218916.db2.gz GYMGCYXNHXABOM-UIEPMZJASA-N -1 0 446.912 4.436 50 30 IIEARM CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100505836 557262729 /nfs/dbraw/zinc/26/27/29/557262729.db2.gz YFEIILPTXBOBJL-OAQYLSRUSA-N -1 0 440.496 4.390 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000101325146 557273731 /nfs/dbraw/zinc/27/37/31/557273731.db2.gz HRWJBZDUOVLGSM-DPEHCCBOSA-N -1 0 443.481 4.175 50 30 IIEARM Cc1nnc(=O)[nH]c1NN=Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000011666791 557301172 /nfs/dbraw/zinc/30/11/72/557301172.db2.gz FLWHMGQOEZGBFQ-FXZATJRASA-N -1 0 449.518 4.275 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3Sc4ccccc4C3=O)cc2)s1 ZINC000100161689 557339019 /nfs/dbraw/zinc/33/90/19/557339019.db2.gz XYWZJOZKGOQOLJ-WJDWOHSUSA-N -1 0 444.563 4.143 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 ZINC000102571950 557354778 /nfs/dbraw/zinc/35/47/78/557354778.db2.gz BNYDDHDAMPBOKR-DPEHCCBOSA-N -1 0 427.507 4.096 50 30 IIEARM CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000102760194 557384205 /nfs/dbraw/zinc/38/42/05/557384205.db2.gz WNFITYMNYKCNAY-RBZQAINGSA-N -1 0 439.471 4.008 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102800872 557390475 /nfs/dbraw/zinc/39/04/75/557390475.db2.gz NMFPJEMVLARMBX-JBCNATCCSA-N -1 0 448.406 4.369 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801882 557390994 /nfs/dbraw/zinc/39/09/94/557390994.db2.gz GTAFKLYLWHHSJZ-MRJHHRETSA-N -1 0 430.416 4.230 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102856805 557398489 /nfs/dbraw/zinc/39/84/89/557398489.db2.gz YDIRQFHECVUFTQ-IBOXJLQUSA-N -1 0 441.852 4.331 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000100344517 557400550 /nfs/dbraw/zinc/40/05/50/557400550.db2.gz DOVUJCRIZRJTSX-JBCNATCCSA-N -1 0 448.406 4.369 50 30 IIEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(N=Nc3ccccc3)cc2)c1=O ZINC000100512800 557413059 /nfs/dbraw/zinc/41/30/59/557413059.db2.gz NSZSRHRXAHRMLC-WNBUZNHOSA-N -1 0 427.493 4.360 50 30 IIEARM Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)[N-]c2nccs2)cc1C#N ZINC000095584204 563188534 /nfs/dbraw/zinc/18/85/34/563188534.db2.gz MKSKJVIBSRUWSZ-UHFFFAOYSA-N -1 0 437.506 4.008 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000003224777 568743203 /nfs/dbraw/zinc/74/32/03/568743203.db2.gz YSIBOFZKLGBRLE-KRWDZBQOSA-N -1 0 425.238 4.220 50 30 IIEARM COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000016268911 568875279 /nfs/dbraw/zinc/87/52/79/568875279.db2.gz NGTKZLRUKNDMPA-YRIIZNAFSA-N -1 0 426.494 4.056 50 30 IIEARM Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006459770 568909827 /nfs/dbraw/zinc/90/98/27/568909827.db2.gz YBZRUMMUJCTMOX-NRFANRHFSA-N -1 0 425.456 4.357 50 30 IIEARM O=C([O-])[C@@H]1CC(=O)N(CCc2ccccc2)C(=Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000252595328 569193149 /nfs/dbraw/zinc/19/31/49/569193149.db2.gz BZKWMVSZSDGTIK-INIZCTEOSA-N -1 0 438.427 4.234 50 30 IIEARM CCOc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000252619933 569198719 /nfs/dbraw/zinc/19/87/19/569198719.db2.gz LUNYVDNZRARAAE-PTOVGEMASA-N -1 0 426.494 4.416 50 30 IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)[O-])[C@H]3CC[C@]12C ZINC000253500058 569283398 /nfs/dbraw/zinc/28/33/98/569283398.db2.gz VMHHHNZLSMMOOZ-RZIWAKEYSA-N -1 0 430.541 4.112 50 30 biogenic IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1F ZINC000009010543 569292958 /nfs/dbraw/zinc/29/29/58/569292958.db2.gz VJZUYMTWMJBRGS-WOOPDLCSSA-N -1 0 437.467 4.449 50 30 IIEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000020101294 569333937 /nfs/dbraw/zinc/33/39/37/569333937.db2.gz AZPXVXAUYGORGN-GOSISDBHSA-N -1 0 434.275 4.437 50 30 IIEARM CCN(C(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1)c1cccc(C)c1 ZINC000031773912 569457347 /nfs/dbraw/zinc/45/73/47/569457347.db2.gz CLYFWVOMSPMZSL-UHFFFAOYSA-N -1 0 438.940 4.416 50 30 IIEARM Cc1ccc(S(=O)([O-])=NC(=O)N2Cc3cc([N+](=O)[O-])ccc3Oc3ccccc32)cc1 ZINC000004108404 569459108 /nfs/dbraw/zinc/45/91/08/569459108.db2.gz VLUGFOZWLVTDKK-UHFFFAOYSA-N -1 0 439.449 4.318 50 30 IIEARM Cc1nnc(NN=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)[n-]c1=O ZINC000008717784 569471169 /nfs/dbraw/zinc/47/11/69/569471169.db2.gz BZIMHBYYVSXXPK-FXZATJRASA-N -1 0 449.518 4.275 50 30 IIEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893815 569483620 /nfs/dbraw/zinc/48/36/20/569483620.db2.gz VPEFNZQGQDIFSV-NRFANRHFSA-N -1 0 434.423 4.470 50 30 IIEARM CCOc1cc2c(cc1CNc1nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]1)O[C@H](C)C2 ZINC000040130011 569490198 /nfs/dbraw/zinc/49/01/98/569490198.db2.gz ZAGOHLPQQZQJIG-CQSZACIVSA-N -1 0 432.480 4.064 50 30 IIEARM O=C([O-])[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1 ZINC000009076256 569500301 /nfs/dbraw/zinc/50/03/01/569500301.db2.gz BZKWMVSZSDGTIK-PWEHGMCJSA-N -1 0 438.427 4.234 50 30 IIEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009374574 569527130 /nfs/dbraw/zinc/52/71/30/569527130.db2.gz DXGSOSQRAGPJBF-FQEVSTJZSA-N -1 0 444.399 4.076 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1 ZINC000009601040 569551545 /nfs/dbraw/zinc/55/15/45/569551545.db2.gz YMVHCLGQBUQOBZ-QFIPXVFZSA-N -1 0 430.460 4.190 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763872 569566695 /nfs/dbraw/zinc/56/66/95/569566695.db2.gz BOVOSWFKSVKQMJ-IBGZPJMESA-N -1 0 435.823 4.426 50 30 IIEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 ZINC000012342713 518320070 /nfs/dbraw/zinc/32/00/70/518320070.db2.gz VHJWQNNJHDJMTE-GDNBJRDFSA-N -1 0 448.784 4.037 50 30 IIEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013940270 519124400 /nfs/dbraw/zinc/12/44/00/519124400.db2.gz TVDDFEAUFJSQFG-CAOOACKPSA-N -1 0 433.291 4.490 50 30 IIEARM CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1 ZINC000100670008 520871680 /nfs/dbraw/zinc/87/16/80/520871680.db2.gz FTCXQKGKVBUCMC-BUHFOSPRSA-N -1 0 441.509 4.299 50 30 IIEARM COC(=O)c1cc(C([O-])=C(C#N)c2nc3ccc(C(F)(F)F)cc3s2)cc([N+](=O)[O-])c1 ZINC000003255196 521817770 /nfs/dbraw/zinc/81/77/70/521817770.db2.gz XPZCBGPYXIVQKK-CYBMUJFWSA-N -1 0 449.366 4.500 50 30 IIEARM COc1ccccc1C=C(C(=O)OCC([O-])=C(C#N)c1nc(C)cs1)c1ccccc1 ZINC000012689231 524312823 /nfs/dbraw/zinc/31/28/23/524312823.db2.gz QDCMJRIHCXJLPX-RQRMZWKBSA-N -1 0 432.501 4.420 50 30 IIEARM Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000064874266 525264514 /nfs/dbraw/zinc/26/45/14/525264514.db2.gz IORDUELLLWDFEK-QFIPXVFZSA-N -1 0 442.475 4.164 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Br)cc2)no1 ZINC000013552678 526028780 /nfs/dbraw/zinc/02/87/80/526028780.db2.gz IBHAWDULCDXEBX-QGZVFWFLSA-N -1 0 443.253 4.430 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102881833 527578893 /nfs/dbraw/zinc/57/88/93/527578893.db2.gz NLUXHGGVSHOLTL-NHFXJNLRSA-N -1 0 427.884 4.407 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(O)cc2)o1 ZINC000000799376 555559017 /nfs/dbraw/zinc/55/90/17/555559017.db2.gz LWHCFIGCJRCNEK-INIZCTEOSA-N -1 0 425.466 4.051 50 30 IIEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)c(OC)c1OC ZINC000009358759 556285457 /nfs/dbraw/zinc/28/54/57/556285457.db2.gz PUFBEDJLAJKIHA-WSDLNYQXSA-N -1 0 428.514 4.303 50 30 IIEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000009553670 556297708 /nfs/dbraw/zinc/29/77/08/556297708.db2.gz TZERSAUCFKMXDB-YYADALCUSA-N -1 0 446.536 4.292 50 30 IIEARM Cc1n[nH]c(SC(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)[O-])n1 ZINC000013751544 556726728 /nfs/dbraw/zinc/72/67/28/556726728.db2.gz PPIIMQCZWBYFAE-NVMNQCDNSA-N -1 0 426.885 4.435 50 30 IIEARM CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)C1=O ZINC000101168237 557258585 /nfs/dbraw/zinc/25/85/85/557258585.db2.gz DFQDCGRWOYHWAG-VLUKHXRESA-N -1 0 432.567 4.048 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1cccc(OC)c1 ZINC000101231644 557264035 /nfs/dbraw/zinc/26/40/35/557264035.db2.gz USQAPFQRXPWDIB-SELCWUDQSA-N -1 0 428.282 4.065 50 30 IIEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)o1 ZINC000102368913 557318276 /nfs/dbraw/zinc/31/82/76/557318276.db2.gz OTCSSSVMBWYUBC-SELCWUDQSA-N -1 0 439.493 4.161 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2F)cc1 ZINC000102528392 557354045 /nfs/dbraw/zinc/35/40/45/557354045.db2.gz LXUMMRIRONIKOX-MRJHHRETSA-N -1 0 431.419 4.459 50 30 IIEARM CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 ZINC000102760196 557384254 /nfs/dbraw/zinc/38/42/54/557384254.db2.gz WNFITYMNYKCNAY-WXFUMESZSA-N -1 0 439.471 4.008 50 30 IIEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102864023 557403554 /nfs/dbraw/zinc/40/35/54/557403554.db2.gz NMVQIAAVEFQZLQ-SELCWUDQSA-N -1 0 434.275 4.280 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000104160651 557452245 /nfs/dbraw/zinc/45/22/45/557452245.db2.gz NITVDNPEXGYTNS-GROYHEBESA-N -1 0 426.881 4.431 50 30 IIEARM O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1nccs1 ZINC000001413201 568789924 /nfs/dbraw/zinc/78/99/24/568789924.db2.gz IHRGNCGYRBOWJX-INIZCTEOSA-N -1 0 441.852 4.488 50 30 IIEARM CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252618140 569197951 /nfs/dbraw/zinc/19/79/51/569197951.db2.gz LEJWHAAILKLRRM-GOSISDBHSA-N -1 0 425.510 4.145 50 30 IIEARM CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533561 569284059 /nfs/dbraw/zinc/28/40/59/569284059.db2.gz NIJDYRWVCFKWIL-RGJWXQDMSA-N -1 0 445.556 4.297 50 30 biogenic IIEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000008382669 569289694 /nfs/dbraw/zinc/28/96/94/569289694.db2.gz XZWBEFJFPTVWRC-UHFFFAOYSA-N -1 0 443.937 4.295 50 30 IIEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000008846442 569479056 /nfs/dbraw/zinc/47/90/56/569479056.db2.gz QZBDWWITWCVKAP-JOCHJYFZSA-N -1 0 447.418 4.072 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008914431 569485437 /nfs/dbraw/zinc/48/54/37/569485437.db2.gz YDKPXTUMDUEGMT-IBGZPJMESA-N -1 0 435.867 4.312 50 30 IIEARM CCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009012619 569496577 /nfs/dbraw/zinc/49/65/77/569496577.db2.gz SSDRWJNQVQXXLK-HNNXBMFYSA-N -1 0 443.506 4.035 50 30 IIEARM COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000009042061 569497671 /nfs/dbraw/zinc/49/76/71/569497671.db2.gz DPGUBPWMFUVNNT-LBPRGKRZSA-N -1 0 440.912 4.090 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000009243461 569514983 /nfs/dbraw/zinc/51/49/83/569514983.db2.gz JVOBIYQCSUZGJT-BLVKFPJESA-N -1 0 436.464 4.389 50 30 IIEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000009354496 569525040 /nfs/dbraw/zinc/52/50/40/569525040.db2.gz RJXOLUBLQRNADR-QGZVFWFLSA-N -1 0 442.880 4.294 50 30 IIEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(Cc2ccc(Cl)cc2)c1=O ZINC000009440716 569535271 /nfs/dbraw/zinc/53/52/71/569535271.db2.gz KLYIEMPHAWPYRP-UHFFFAOYSA-N -1 0 443.684 4.121 50 30 IIEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000012403904 520894184 /nfs/dbraw/zinc/89/41/84/520894184.db2.gz BTHWNBGPNIDFSG-RGEXLXHISA-N -1 0 437.199 4.000 50 30 IIEARM CCOC(=O)[C@@H]1CCCN(CC(=O)N=C2[N-]c3ccccc3N=C(C)[C@@H]2c2ccccc2)C1 ZINC000054105835 521114120 /nfs/dbraw/zinc/11/41/20/521114120.db2.gz LRMBMBPGFKLKDE-HYBUGGRVSA-N -1 0 446.551 4.189 50 30 IIEARM COc1cc(/C=C2/S/C(=N\c3cc(Cl)ccc3C)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000015013304 521953203 /nfs/dbraw/zinc/95/32/03/521953203.db2.gz HTROECLAAXEVIF-BEAUZRKQSA-N -1 0 446.912 4.401 50 30 IIEARM Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1Cl ZINC000013638043 524912231 /nfs/dbraw/zinc/91/22/31/524912231.db2.gz YKDDWMMLDGHLCF-UHFFFAOYSA-N -1 0 433.946 4.269 50 30 IIEARM Cc1cc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1 ZINC000036274493 526095018 /nfs/dbraw/zinc/09/50/18/526095018.db2.gz WSEBZNPOXZUCTA-DHRITJCHSA-N -1 0 444.447 4.088 50 30 IIEARM O=C([O-])C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095676629 527550868 /nfs/dbraw/zinc/55/08/68/527550868.db2.gz PPSAKBBLKCJDCR-UHFFFAOYSA-N -1 0 446.062 4.308 50 30 IIEARM Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C([O-])c3ccccc3S2(=O)=O)c(C)c1 ZINC000000716108 555548680 /nfs/dbraw/zinc/54/86/80/555548680.db2.gz LXFMHLHQSMZTNZ-UHFFFAOYSA-N -1 0 447.512 4.300 50 30 IIEARM C=CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501866 555784545 /nfs/dbraw/zinc/78/45/45/555784545.db2.gz PHRSQZZPVYWUJA-KRWDZBQOSA-N -1 0 439.518 4.256 50 30 IIEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000002830814 556146045 /nfs/dbraw/zinc/14/60/45/556146045.db2.gz QAIOCBGBNYQIEE-RVDMUPIBSA-N -1 0 438.270 4.248 50 30 IIEARM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000009010538 556240871 /nfs/dbraw/zinc/24/08/71/556240871.db2.gz GLLHGYZUERIXCI-VLSFKVKESA-N -1 0 449.503 4.318 50 30 IIEARM [O-]c1c(Br)cc(Br)cc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000015015561 556484840 /nfs/dbraw/zinc/48/48/40/556484840.db2.gz VUXVFCLDHKXPST-UFWORHAWSA-N -1 0 449.106 4.215 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)s1 ZINC000018285476 556689437 /nfs/dbraw/zinc/68/94/37/556689437.db2.gz CQTOEYMGRJEPEZ-SEYXRHQNSA-N -1 0 428.539 4.018 50 30 IIEARM Cc1[nH]nc2c1[C@H](c1ccc(OCC(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018199368 557251052 /nfs/dbraw/zinc/25/10/52/557251052.db2.gz PGNQMTDTFXWNTR-SZNDQCEHSA-N -1 0 435.505 4.201 50 30 IIEARM O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000100396031 557259964 /nfs/dbraw/zinc/25/99/64/557259964.db2.gz SZHCCKNHMCFOTI-VXLYETTFSA-N -1 0 438.328 4.163 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C)cc2)s1 ZINC000101325221 557273656 /nfs/dbraw/zinc/27/36/56/557273656.db2.gz ANSSWJRJROQRKR-UYTDBDHRSA-N -1 0 439.518 4.344 50 30 IIEARM CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](c1c([O-])onc1-c1ccccc1)c1ccccc1 ZINC000101403579 557292413 /nfs/dbraw/zinc/29/24/13/557292413.db2.gz VIVNKSWALYPTLZ-XPWALMASSA-N -1 0 426.472 4.191 50 30 IIEARM Cc1cccc2c3nnc(N=NCc4cc(Cl)cc(Br)c4[O-])nc3[nH]c21 ZINC000033154925 557327654 /nfs/dbraw/zinc/32/76/54/557327654.db2.gz OSXNRZXPAXDVCB-SCDVKCJHSA-N -1 0 431.681 4.382 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102587218 557356104 /nfs/dbraw/zinc/35/61/04/557356104.db2.gz RBVVBEHSXZVPJU-JBCNATCCSA-N -1 0 431.419 4.459 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804172 557386427 /nfs/dbraw/zinc/38/64/27/557386427.db2.gz AJXDRFLUFAPINL-YDJIHCHBSA-N -1 0 445.387 4.264 50 30 IIEARM CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2CC)cc1 ZINC000100259592 557396085 /nfs/dbraw/zinc/39/60/85/557396085.db2.gz UGAIZPCGUTZLPJ-ZQRXGZGKSA-N -1 0 426.494 4.173 50 30 IIEARM CCOC(=O)C=C([O-])c1sc(SCc2ccc(Br)cc2)c(C#N)c1N ZINC000036353821 569084044 /nfs/dbraw/zinc/08/40/44/569084044.db2.gz RPKUTMTUMGQILH-UHFFFAOYSA-N -1 0 439.356 4.393 50 30 IIEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000011990724 569303447 /nfs/dbraw/zinc/30/34/47/569303447.db2.gz AZNFYLBSRJSPBC-NPNYCVGBSA-N -1 0 443.912 4.185 50 30 IIEARM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Cl ZINC000002818468 569423027 /nfs/dbraw/zinc/42/30/27/569423027.db2.gz HZZMLBWNUZWTFV-ZSOIEALJSA-N -1 0 431.231 4.218 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000008740918 569472982 /nfs/dbraw/zinc/47/29/82/569472982.db2.gz NVDRMADHTMPJMZ-INIZCTEOSA-N -1 0 429.226 4.121 50 30 IIEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009012643 569496551 /nfs/dbraw/zinc/49/65/51/569496551.db2.gz PCJPHMUJJABCHD-OAHLLOKOSA-N -1 0 443.506 4.035 50 30 IIEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2Br)nc1-c1ccccc1 ZINC000009042038 569497688 /nfs/dbraw/zinc/49/76/88/569497688.db2.gz QYWJHIYMGLOMHB-UHFFFAOYSA-N -1 0 441.310 4.214 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009272981 569518033 /nfs/dbraw/zinc/51/80/33/569518033.db2.gz WNFAKGISLOPBLZ-FQEVSTJZSA-N -1 0 445.387 4.286 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009361059 569525774 /nfs/dbraw/zinc/52/57/74/569525774.db2.gz UXDHNBUDOVXZFF-MRJHHRETSA-N -1 0 429.428 4.020 50 30 IIEARM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009487296 569539719 /nfs/dbraw/zinc/53/97/19/569539719.db2.gz SJORETKPTUOGGN-CQSZACIVSA-N -1 0 445.547 4.113 50 30 IIEARM C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000009509516 569542553 /nfs/dbraw/zinc/54/25/53/569542553.db2.gz RLSGZEHEDWPXBM-GFCCVEGCSA-N -1 0 443.912 4.053 50 30 IIEARM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4Cl)C3=O)o2)cc1 ZINC000009763484 132328427 /nfs/dbraw/zinc/32/84/27/132328427.db2.gz UHCSEIFODNQFBO-LFIBNONCSA-N -1 0 433.876 4.303 50 30 IIEARM CC1=C[C@H](C)[C@@H](/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000253487684 520888431 /nfs/dbraw/zinc/88/84/31/520888431.db2.gz NYWPAKLNECOAEP-PRZPFVFJSA-N -1 0 429.318 4.418 50 30 IIEARM COc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000002283628 524381050 /nfs/dbraw/zinc/38/10/50/524381050.db2.gz ZQVDNBHWHFCYCO-UCQKPKSFSA-N -1 0 429.192 4.240 50 30 IIEARM O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000038166206 527455092 /nfs/dbraw/zinc/45/50/92/527455092.db2.gz UVEQNCCOIUYCOC-GZIVZEMBSA-N -1 0 426.841 4.274 50 30 IIEARM COc1cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000002167981 555751490 /nfs/dbraw/zinc/75/14/90/555751490.db2.gz AWDNRKHVVIDIEB-SAGQOJBKSA-N -1 0 426.494 4.009 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)s1 ZINC000008739875 556205771 /nfs/dbraw/zinc/20/57/71/556205771.db2.gz FLMGEXGKFPHADW-QGZVFWFLSA-N -1 0 441.534 4.478 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000008925920 556234007 /nfs/dbraw/zinc/23/40/07/556234007.db2.gz JJOLAOPGGHQRQQ-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccs2)nc1C ZINC000009043545 556242329 /nfs/dbraw/zinc/24/23/29/556242329.db2.gz BNENQJYPRBEIHE-CQSZACIVSA-N -1 0 444.490 4.066 50 30 IIEARM CC1(C)CC(=O)C(C(c2cc([N+](=O)[O-])ccc2[O-])C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000009086896 556245510 /nfs/dbraw/zinc/24/55/10/556245510.db2.gz TWUHEIIWRXSORR-IBGZPJMESA-N -1 0 429.469 4.160 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1 ZINC000009302097 556275954 /nfs/dbraw/zinc/27/59/54/556275954.db2.gz RBSHUMNFCZQWRY-KRWDZBQOSA-N -1 0 425.466 4.010 50 30 IIEARM O=[N+]([O-])c1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1[O-] ZINC000009323669 556281344 /nfs/dbraw/zinc/28/13/44/556281344.db2.gz WTMIDULDTYGJSE-KPSZGOFPSA-N -1 0 449.139 4.436 50 30 IIEARM CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)[n-]c2=O)cc1 ZINC000032724065 556548050 /nfs/dbraw/zinc/54/80/50/556548050.db2.gz KCXPIHDUCFFJLE-UHFFFAOYSA-N -1 0 433.537 4.068 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000017160285 556670580 /nfs/dbraw/zinc/67/05/80/556670580.db2.gz DERGDDRHXTXPLC-INIZCTEOSA-N -1 0 438.461 4.004 50 30 IIEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)cc1OC ZINC000017179713 556671723 /nfs/dbraw/zinc/67/17/23/556671723.db2.gz AODRPQIPEPHUHK-AWQFTUOYSA-N -1 0 437.294 4.409 50 30 IIEARM COC(=O)c1c(/N=C/c2cc(Cl)cc(Br)c2[O-])sc2c1CCN(C)C2 ZINC000019995639 556957088 /nfs/dbraw/zinc/95/70/88/556957088.db2.gz GDJYUFXWOXJJRW-IFRROFPPSA-N -1 0 443.750 4.395 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)s1 ZINC000102369066 557318704 /nfs/dbraw/zinc/31/87/04/557318704.db2.gz GRRMPWRNJGLDNI-LFVOPCPISA-N -1 0 435.505 4.260 50 30 IIEARM CCCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000102571186 557354759 /nfs/dbraw/zinc/35/47/59/557354759.db2.gz PULUQAXXLQQPKX-IDTYTIONSA-N -1 0 445.497 4.399 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1 ZINC000102868345 557404590 /nfs/dbraw/zinc/40/45/90/557404590.db2.gz RCHFLNAMNMZWAC-MRJHHRETSA-N -1 0 429.428 4.020 50 30 IIEARM O=C(C(=NNc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000100482243 557409036 /nfs/dbraw/zinc/40/90/36/557409036.db2.gz UWSJONFPLPIHFT-XKZIYDEJSA-N -1 0 444.163 4.140 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000104124213 557450697 /nfs/dbraw/zinc/45/06/97/557450697.db2.gz QOAVIKVRZRWZRO-HOGKFDNTSA-N -1 0 433.435 4.469 50 30 IIEARM COc1cc(Cl)c(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000002212835 562926367 /nfs/dbraw/zinc/92/63/67/562926367.db2.gz OQLMEWQXUAYOHO-PAFNDRTPSA-N -1 0 432.885 4.289 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(OC)c2)s1 ZINC000009374303 562969704 /nfs/dbraw/zinc/96/97/04/562969704.db2.gz LJUSDCYZVDOTMT-OAHLLOKOSA-N -1 0 443.506 4.035 50 30 IIEARM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102886550 568621884 /nfs/dbraw/zinc/62/18/84/568621884.db2.gz MQDONNGRTVMOAT-YDJIHCHBSA-N -1 0 445.387 4.129 50 30 IIEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@]12C ZINC000257356572 568731251 /nfs/dbraw/zinc/73/12/51/568731251.db2.gz JBBNFGYRYNBDIH-BTPIWGNASA-N -1 0 430.541 4.110 50 30 IIEARM CCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OCC ZINC000006059884 568820042 /nfs/dbraw/zinc/82/00/42/568820042.db2.gz JMNBPDNZGJDCGD-LFVJCYFKSA-N -1 0 425.510 4.430 50 30 IIEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002076519 568834547 /nfs/dbraw/zinc/83/45/47/568834547.db2.gz OQLFWESPPKAYLW-SDNWHVSQSA-N -1 0 433.316 4.390 50 30 IIEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccs2)nc1C ZINC000006144037 568845869 /nfs/dbraw/zinc/84/58/69/568845869.db2.gz NGRYVQOXIUMHCU-OAHLLOKOSA-N -1 0 440.502 4.083 50 30 IIEARM COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)[O-])c3cccnc3)C2=O)c(OC)c1 ZINC000524731460 569126461 /nfs/dbraw/zinc/12/64/61/569126461.db2.gz YVDKCVDRKMPIPE-BYSCUOHCSA-N -1 0 447.443 4.027 50 30 biogenic IIEARM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000020101291 569333972 /nfs/dbraw/zinc/33/39/72/569333972.db2.gz AZPXVXAUYGORGN-SFHVURJKSA-N -1 0 434.275 4.437 50 30 IIEARM COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114338 569382821 /nfs/dbraw/zinc/38/28/21/569382821.db2.gz NZJZYZUUGZACRK-SFHVURJKSA-N -1 0 441.439 4.438 50 30 biogenic IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccco1 ZINC000096336102 569396781 /nfs/dbraw/zinc/39/67/81/569396781.db2.gz OCAXLZUOGBYOGG-CQSZACIVSA-N -1 0 431.267 4.282 50 30 IIEARM N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)[O-])cc1 ZINC000002932584 569426103 /nfs/dbraw/zinc/42/61/03/569426103.db2.gz UWWSCLNCHCROLL-UHFFFAOYSA-N -1 0 433.514 4.368 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009109891 569501972 /nfs/dbraw/zinc/50/19/72/569501972.db2.gz SLDOMHPCPQLDAS-CYBMUJFWSA-N -1 0 433.898 4.289 50 30 IIEARM Brc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)oc1Br ZINC000013476791 518206135 /nfs/dbraw/zinc/20/61/35/518206135.db2.gz MQHLLMBVBMKWAF-UBKPWBPPSA-N -1 0 436.067 4.070 50 30 IIEARM CC(C)(C)c1ccc(-c2nc(SCC(=O)NCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000021658761 519009209 /nfs/dbraw/zinc/00/92/09/519009209.db2.gz YLIHCFMRXXYYCC-UHFFFAOYSA-N -1 0 432.549 4.015 50 30 IIEARM COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000006459032 524169705 /nfs/dbraw/zinc/16/97/05/524169705.db2.gz LHMBYMXCGFUSMW-ZXYASIKESA-N -1 0 449.503 4.318 50 30 IIEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000008788913 525350913 /nfs/dbraw/zinc/35/09/13/525350913.db2.gz CYWICJWKZPXJSA-PQWRYPMOSA-N -1 0 430.541 4.112 50 30 biogenic,in-vitro IIEARM O=C([O-])c1ccc(COc2ccccc2C=NN2C(=S)N=NC2c2ccccc2)cc1 ZINC000009296150 526369409 /nfs/dbraw/zinc/36/94/09/526369409.db2.gz VELQYAZEYZCWEI-ZVHZXABRSA-N -1 0 430.489 4.393 50 30 IIEARM O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000012367495 527088965 /nfs/dbraw/zinc/08/89/65/527088965.db2.gz YJGQRXNXARSRIB-UHFFFAOYSA-N -1 0 444.270 4.249 50 30 IIEARM N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000001051005 555612968 /nfs/dbraw/zinc/61/29/68/555612968.db2.gz BVKXGTXSHYJHAP-UHFFFAOYSA-N -1 0 425.897 4.459 50 30 IIEARM COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002178499 555753111 /nfs/dbraw/zinc/75/31/11/555753111.db2.gz NGTKZLRUKNDMPA-KVMVOAJRSA-N -1 0 426.494 4.056 50 30 IIEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCCCCC(=O)[O-] ZINC000006459048 556089247 /nfs/dbraw/zinc/08/92/47/556089247.db2.gz JKAGVJUJHAIVEW-OAQYLSRUSA-N -1 0 441.455 4.058 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006458990 556089348 /nfs/dbraw/zinc/08/93/48/556089348.db2.gz IEFHKWMRDRSTGJ-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009069203 556245190 /nfs/dbraw/zinc/24/51/90/556245190.db2.gz FHNUVNFNUKYBIZ-MRXNPFEDSA-N -1 0 441.852 4.488 50 30 IIEARM COc1cccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1OC(C)C ZINC000014011479 556355178 /nfs/dbraw/zinc/35/51/78/556355178.db2.gz FAEQAAMUDQZNJD-JBFWGNJVSA-N -1 0 426.494 4.414 50 30 IIEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2Br)cc(OC)c1OC ZINC000017014265 556652666 /nfs/dbraw/zinc/65/26/66/556652666.db2.gz PKUQKCVTDGGXNH-KEBDBYFISA-N -1 0 449.330 4.278 50 30 IIEARM CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)SC1=Nc1ccc(OC)cc1 ZINC000252607152 556692582 /nfs/dbraw/zinc/69/25/82/556692582.db2.gz GYMGCYXNHXABOM-DDOGFQLYSA-N -1 0 446.912 4.436 50 30 IIEARM CN(C)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000033325294 557107507 /nfs/dbraw/zinc/10/75/07/557107507.db2.gz SKUICVWLBHAPJO-UHFFFAOYSA-N -1 0 439.928 4.171 50 30 IIEARM CCOc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1 ZINC000100005440 557236901 /nfs/dbraw/zinc/23/69/01/557236901.db2.gz NSVMPTHGMQGRQX-QQTULTPQSA-N -1 0 435.509 4.408 50 30 IIEARM CC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100006144 557237256 /nfs/dbraw/zinc/23/72/56/557237256.db2.gz KOTCFSFDFVNXBF-YYDJUVGSSA-N -1 0 427.420 4.016 50 30 IIEARM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccccc2)cc(OC)c1OC ZINC000018198567 557250268 /nfs/dbraw/zinc/25/02/68/557250268.db2.gz NPRVFBZURRTCEK-XOBRGWDASA-N -1 0 447.491 4.099 50 30 IIEARM COc1cc2c(cc1OC)[C@@H](c1ccc(OCC(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000018199134 557250785 /nfs/dbraw/zinc/25/07/85/557250785.db2.gz NHYDAWFQWDJGDF-HSZRJFAPSA-N -1 0 437.492 4.368 50 30 IIEARM CCOc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100532586 557263563 /nfs/dbraw/zinc/26/35/63/557263563.db2.gz IUCOHGDOMBLBST-LVWGJNHUSA-N -1 0 429.436 4.213 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287477 557268024 /nfs/dbraw/zinc/26/80/24/557268024.db2.gz LQVNGMLGJTXRHJ-JBCNATCCSA-N -1 0 434.423 4.313 50 30 IIEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102800348 557390093 /nfs/dbraw/zinc/39/00/93/557390093.db2.gz XRMDILVXSWSIAK-IBOXJLQUSA-N -1 0 441.490 4.356 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1Cl ZINC000102800693 557390627 /nfs/dbraw/zinc/39/06/27/557390627.db2.gz GHIMZBNLATZDCI-WOOAAIBNSA-N -1 0 442.830 4.410 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869062 557404726 /nfs/dbraw/zinc/40/47/26/557404726.db2.gz TVCREGOBBRDEHG-MOBKVPTQSA-N -1 0 443.455 4.328 50 30 IIEARM N#Cc1c(COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cn2ccccc12 ZINC000014852209 557492820 /nfs/dbraw/zinc/49/28/20/557492820.db2.gz JFWUCJKRNXJUFX-UHFFFAOYSA-N -1 0 449.463 4.108 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008856438 562965284 /nfs/dbraw/zinc/96/52/84/562965284.db2.gz VHVXGZDDADGJCI-HXUWFJFHSA-N -1 0 445.387 4.420 50 30 IIEARM COc1cc(C(=O)[N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc(Cl)c1OC ZINC000083921340 568785755 /nfs/dbraw/zinc/78/57/55/568785755.db2.gz JKGZDQABBQMDTB-UHFFFAOYSA-N -1 0 430.718 4.419 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006460134 568910073 /nfs/dbraw/zinc/91/00/73/568910073.db2.gz LUGWDEWBPBKTHL-FQEVSTJZSA-N -1 0 429.419 4.188 50 30 IIEARM CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2ccc(Br)c(Cl)c2Cl)n1 ZINC000170602162 569143438 /nfs/dbraw/zinc/14/34/38/569143438.db2.gz UYQMZIWRSXDTHT-UHFFFAOYSA-N -1 0 438.134 4.206 50 30 IIEARM COc1ccc(N=C2S/C(=C\c3c(C)n(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000252612985 569197404 /nfs/dbraw/zinc/19/74/04/569197404.db2.gz IYLJRXISUFRWQC-HTHTTXKWSA-N -1 0 435.505 4.277 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000009010542 569292917 /nfs/dbraw/zinc/29/29/17/569292917.db2.gz XMSFOOYNGRUAGV-ZVQQDINOSA-N -1 0 437.467 4.449 50 30 IIEARM C[C@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000031773926 569457339 /nfs/dbraw/zinc/45/73/39/569457339.db2.gz IUSAFUMKZOFXCH-VIFPVBQESA-N -1 0 435.292 4.328 50 30 IIEARM C[C@@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000031773924 569457383 /nfs/dbraw/zinc/45/73/83/569457383.db2.gz IUSAFUMKZOFXCH-SECBINFHSA-N -1 0 435.292 4.328 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1 ZINC000009442064 569535468 /nfs/dbraw/zinc/53/54/68/569535468.db2.gz NKRHKYCLCGBUIQ-MRXNPFEDSA-N -1 0 436.518 4.194 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000009453607 569536605 /nfs/dbraw/zinc/53/66/05/569536605.db2.gz GPFUCSWCHYKTKU-CYBMUJFWSA-N -1 0 433.511 4.244 50 30 IIEARM CN(C)S(=O)(=O)c1cccc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000009545143 569546077 /nfs/dbraw/zinc/54/60/77/569546077.db2.gz JMWKVIININBUKG-QGZVFWFLSA-N -1 0 445.953 4.204 50 30 IIEARM C=CCn1c(C)cc(C(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]2)c1C ZINC000012928894 519171512 /nfs/dbraw/zinc/17/15/12/519171512.db2.gz UNXXPCJMPKSUHM-UHFFFAOYSA-N -1 0 434.521 4.309 50 30 IIEARM O=C([O-])[C@H](NC(=O)CCCCCNC(=O)N1CCn2c3ccccc3nc21)c1ccccc1 ZINC000082059760 526299388 /nfs/dbraw/zinc/29/93/88/526299388.db2.gz YCKLUOVLDFYRCC-OAQYLSRUSA-N -1 0 449.511 4.113 50 30 biogenic IIEARM O=C(C=Cc1ccc(OCc2ccccn2)cc1)[N-]S(=O)(=O)Cc1noc2ccccc12 ZINC000040153194 527202434 /nfs/dbraw/zinc/20/24/34/527202434.db2.gz YBHIXWLYNOIKTB-JLHYYAGUSA-N -1 0 449.488 4.302 50 30 IIEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000012428966 527346213 /nfs/dbraw/zinc/34/62/13/527346213.db2.gz MEPGFXSCMACINL-FRKPEAEDSA-N -1 0 447.026 4.418 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000009010539 527578657 /nfs/dbraw/zinc/57/86/57/527578657.db2.gz BGNDYJPZHOBKRQ-WIJYMUHASA-N -1 0 437.467 4.449 50 30 IIEARM [O-]c1c(I)cc(I)cc1/C=N/c1ccccc1 ZINC000008404470 556166492 /nfs/dbraw/zinc/16/64/92/556166492.db2.gz IVVXUTNDNOPNIZ-LZYBPNLTSA-N -1 0 449.029 4.352 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1 ZINC000009009179 556240552 /nfs/dbraw/zinc/24/05/52/556240552.db2.gz HDTSYCGTHQFZRF-OAQYLSRUSA-N -1 0 429.428 4.176 50 30 IIEARM Cc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ncc([N+](=O)[O-])s2)cc1 ZINC000016700102 556629725 /nfs/dbraw/zinc/62/97/25/556629725.db2.gz RLJLNNGUDDSCCY-OAHLLOKOSA-N -1 0 427.463 4.204 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1cccc(Br)c1 ZINC000018068115 556682692 /nfs/dbraw/zinc/68/26/92/556682692.db2.gz XQCUDFVUTLGBQC-GOSISDBHSA-N -1 0 436.265 4.022 50 30 IIEARM COc1cc([N+](=O)[O-])cc(/C=N/CCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000019635446 556834791 /nfs/dbraw/zinc/83/47/91/556834791.db2.gz NCYJYCOUTUHPBL-LSHDLFTRSA-N -1 0 442.350 4.157 50 30 IIEARM COCCN(CCOC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000023127135 557011890 /nfs/dbraw/zinc/01/18/90/557011890.db2.gz XAPZQBQPWXAQQB-HMAPJEAMSA-N -1 0 437.492 4.158 50 30 biogenic IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 ZINC000101062659 557219331 /nfs/dbraw/zinc/21/93/31/557219331.db2.gz JNKBERDBXHZOHF-SELCWUDQSA-N -1 0 439.265 4.372 50 30 IIEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2sccc2C)cc1OC ZINC000018197299 557248830 /nfs/dbraw/zinc/24/88/30/557248830.db2.gz QEMVYAJREAOCLN-DJJJIMSYSA-N -1 0 437.521 4.461 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102575897 557355144 /nfs/dbraw/zinc/35/51/44/557355144.db2.gz YNXSIEPISZECCW-MRPLLJTBSA-N -1 0 447.538 4.477 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2F)s1 ZINC000102589080 557356452 /nfs/dbraw/zinc/35/64/52/557356452.db2.gz NHZKILJKFXXBRG-DPEHCCBOSA-N -1 0 445.497 4.317 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102651365 557361709 /nfs/dbraw/zinc/36/17/09/557361709.db2.gz UEDLFYMNXOQNKC-LNMXKIQISA-N -1 0 436.464 4.232 50 30 IIEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1 ZINC000102748122 557378927 /nfs/dbraw/zinc/37/89/27/557378927.db2.gz DBFZKAIKBXCCGU-GROYHEBESA-N -1 0 441.896 4.135 50 30 IIEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102800350 557390460 /nfs/dbraw/zinc/39/04/60/557390460.db2.gz XRMDILVXSWSIAK-UYTDBDHRSA-N -1 0 441.490 4.356 50 30 IIEARM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)C1=O ZINC000008430309 562949386 /nfs/dbraw/zinc/94/93/86/562949386.db2.gz MULYWAQNBZWZHL-UDWIEESQSA-N -1 0 429.457 4.284 50 30 IIEARM COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)[O-])c2C#N)cc(OC)c1OC ZINC000009779299 562976839 /nfs/dbraw/zinc/97/68/39/562976839.db2.gz HGVYTSQGVDXAOS-UHFFFAOYSA-N -1 0 436.489 4.490 50 30 IIEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 ZINC000015911049 563018369 /nfs/dbraw/zinc/01/83/69/563018369.db2.gz AEXPXZKEAQHZFW-UHFFFAOYSA-N -1 0 438.439 4.447 50 30 IIEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O ZINC000001140424 568833237 /nfs/dbraw/zinc/83/32/37/568833237.db2.gz QNQCORWWTYWJOU-YVLHZVERSA-N -1 0 440.883 4.148 50 30 IIEARM COc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000252590859 569192507 /nfs/dbraw/zinc/19/25/07/569192507.db2.gz AWDNRKHVVIDIEB-VQIHMLRWSA-N -1 0 426.494 4.009 50 30 IIEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])SC2=Nc2ccc(Cl)cc2)cc1OC ZINC000252633558 569205988 /nfs/dbraw/zinc/20/59/88/569205988.db2.gz WEGSTLHFAJRVGC-SFHVURJKSA-N -1 0 448.928 4.006 50 30 IIEARM N#Cc1cccc(C[C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002575663 569409747 /nfs/dbraw/zinc/40/97/47/569409747.db2.gz JCMKWCSZEZUIQG-IBGZPJMESA-N -1 0 426.472 4.483 50 30 IIEARM N#Cc1ccc(C[C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000002575666 569409800 /nfs/dbraw/zinc/40/98/00/569409800.db2.gz YEHSIHZGTLVMLZ-IBGZPJMESA-N -1 0 426.472 4.483 50 30 IIEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)Cl)cc1COc1ccc(C#N)cc1 ZINC000002790309 569421799 /nfs/dbraw/zinc/42/17/99/569421799.db2.gz MKLGPSJZJULTAQ-YSURURNPSA-N -1 0 449.870 4.196 50 30 IIEARM Cc1cc(Oc2ncccc2C#N)ccc1[N-]S(=O)(=O)c1c(Cl)nc2sccn21 ZINC000058299071 569452478 /nfs/dbraw/zinc/45/24/78/569452478.db2.gz APIIXBPQLQMHKG-UHFFFAOYSA-N -1 0 445.913 4.217 50 30 IIEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996240 569495765 /nfs/dbraw/zinc/49/57/65/569495765.db2.gz KIUSALKFAGIRHF-NRFANRHFSA-N -1 0 434.423 4.470 50 30 IIEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008996239 569495776 /nfs/dbraw/zinc/49/57/76/569495776.db2.gz KIUSALKFAGIRHF-OAQYLSRUSA-N -1 0 434.423 4.470 50 30 IIEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000009008726 569496336 /nfs/dbraw/zinc/49/63/36/569496336.db2.gz YKQNDNKUAAMJGG-KRWDZBQOSA-N -1 0 436.265 4.022 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000009411626 569531519 /nfs/dbraw/zinc/53/15/19/569531519.db2.gz WYYQPFOXTWBFNI-OAQYLSRUSA-N -1 0 434.423 4.470 50 30 IIEARM COCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000009934791 569573715 /nfs/dbraw/zinc/57/37/15/569573715.db2.gz WIUKQTOSPQMFDC-MZHDSZJTSA-N -1 0 447.516 4.426 50 30 IIEARM C=CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])SC1=S ZINC000013476534 518829867 /nfs/dbraw/zinc/82/98/67/518829867.db2.gz SMDDYCUUJLSDCI-BJMVGYQFSA-N -1 0 435.162 4.304 50 30 IIEARM CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009850037 521533017 /nfs/dbraw/zinc/53/30/17/521533017.db2.gz OAQRJWRDMCSANH-YZNZPZSRSA-N -1 0 431.901 4.018 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F ZINC000013693368 523567896 /nfs/dbraw/zinc/56/78/96/523567896.db2.gz TYXWZZTVHQUTTF-SFHVURJKSA-N -1 0 439.468 4.086 50 30 IIEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100249 526955651 /nfs/dbraw/zinc/95/56/51/526955651.db2.gz QSDJQMASTPBSHY-YDJIHCHBSA-N -1 0 449.304 4.466 50 30 IIEARM O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681694 527261532 /nfs/dbraw/zinc/26/15/32/527261532.db2.gz VIONGDJUYAYOPU-UHFFFAOYSA-N -1 0 428.166 4.003 50 30 IIEARM O=[N+]([O-])c1cccc(C=NN=c2nc(Nc3ccccc3)[nH]c(Nc3ccccc3)n2)c1[O-] ZINC000036559369 527384389 /nfs/dbraw/zinc/38/43/89/527384389.db2.gz XCGQDYKFJUZZSE-OEAKJJBVSA-N -1 0 442.439 4.419 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001129469 555643408 /nfs/dbraw/zinc/64/34/08/555643408.db2.gz WNRSTYAAIMOVJC-IBGZPJMESA-N -1 0 447.472 4.384 50 30 IIEARM CCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000009088278 556245787 /nfs/dbraw/zinc/24/57/87/556245787.db2.gz JEOQPKACJXLPEG-LPYMAVHISA-N -1 0 428.514 4.304 50 30 IIEARM CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000009305591 556276586 /nfs/dbraw/zinc/27/65/86/556276586.db2.gz AIDMRBLFVDXFAK-JSDDMWTDSA-N -1 0 447.310 4.477 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009312266 556280517 /nfs/dbraw/zinc/28/05/17/556280517.db2.gz FSOWOUILGXIBKV-LJQANCHMSA-N -1 0 435.823 4.426 50 30 IIEARM COc1cc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc([N+](=O)[O-])c1[O-] ZINC000013766110 556302725 /nfs/dbraw/zinc/30/27/25/556302725.db2.gz IXIXDRIXRIAKFA-ZVHZXABRSA-N -1 0 442.435 4.274 50 30 IIEARM CC(=O)c1cccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c1 ZINC000013941757 556338605 /nfs/dbraw/zinc/33/86/05/556338605.db2.gz GQWBONGKXBYCDH-YYDJUVGSSA-N -1 0 427.420 4.016 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccs2)s1 ZINC000012062508 556395783 /nfs/dbraw/zinc/39/57/83/556395783.db2.gz VKDUYOSONXMVSX-BMLIUANNSA-N -1 0 439.518 4.014 50 30 IIEARM COc1cc(F)c(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C#N)cc2C)cc1OC ZINC000032913166 556587492 /nfs/dbraw/zinc/58/74/92/556587492.db2.gz SGPUQVKIRHDMRA-UHFFFAOYSA-N -1 0 443.456 4.011 50 30 IIEARM CSc1[n-]c(=O)c(C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)cc1C#N ZINC000097046581 556979573 /nfs/dbraw/zinc/97/95/73/556979573.db2.gz KWJDQJPVCAMPGL-UHFFFAOYSA-N -1 0 430.533 4.438 50 30 IIEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000033339579 557121809 /nfs/dbraw/zinc/12/18/09/557121809.db2.gz WKIVRIKIDBRFAQ-MHWRWJLKSA-N -1 0 431.275 4.220 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002948254 557135549 /nfs/dbraw/zinc/13/55/49/557135549.db2.gz SEAWSXIUTWQBPD-OQLLNIDSSA-N -1 0 447.274 4.233 50 30 IIEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)ccc1OC(C)=O ZINC000025582148 557216726 /nfs/dbraw/zinc/21/67/26/557216726.db2.gz FZHJECVZFMDQPD-KEBDBYFISA-N -1 0 447.314 4.186 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000101069956 557223696 /nfs/dbraw/zinc/22/36/96/557223696.db2.gz RFVNXDHCATXDJJ-GHNGSUTGSA-N -1 0 439.265 4.372 50 30 IIEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000100071318 557227250 /nfs/dbraw/zinc/22/72/50/557227250.db2.gz SPWCTSXAYBMODE-LHLOQNFPSA-N -1 0 432.509 4.268 50 30 IIEARM COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc([N+](=O)[O-])c1[O-] ZINC000018197495 557249044 /nfs/dbraw/zinc/24/90/44/557249044.db2.gz GRAUCXQLIKGAGE-FQEVSTJZSA-N -1 0 438.436 4.238 50 30 IIEARM COc1ccc([C@H]2c3c(C)nn(-c4ccccc4C(=O)[O-])c3NC3=C2C(=O)CCC3)cc1 ZINC000018199208 557250726 /nfs/dbraw/zinc/25/07/26/557250726.db2.gz KSZAGXBLABZFCS-QFIPXVFZSA-N -1 0 429.476 4.452 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000101288043 557268282 /nfs/dbraw/zinc/26/82/82/557268282.db2.gz YRCSFQGRQARWTH-JBCNATCCSA-N -1 0 434.423 4.313 50 30 IIEARM CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000008399628 557270635 /nfs/dbraw/zinc/27/06/35/557270635.db2.gz LUNYVDNZRARAAE-POJNRUHKSA-N -1 0 426.494 4.416 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3Sc4ccccc4C3=O)cc2)s1 ZINC000100161685 557338966 /nfs/dbraw/zinc/33/89/66/557338966.db2.gz XYWZJOZKGOQOLJ-LFIBNONCSA-N -1 0 444.563 4.143 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102597560 557357412 /nfs/dbraw/zinc/35/74/12/557357412.db2.gz PXDFJVDFKOXMAE-IBOXJLQUSA-N -1 0 441.509 4.334 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102616048 557359252 /nfs/dbraw/zinc/35/92/52/557359252.db2.gz RBYRNYOYUHYJMV-YDJIHCHBSA-N -1 0 445.387 4.129 50 30 IIEARM COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000102627257 557360299 /nfs/dbraw/zinc/36/02/99/557360299.db2.gz PLGVNJCYVOBOSS-MRJHHRETSA-N -1 0 430.416 4.230 50 30 IIEARM COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000102627249 557360365 /nfs/dbraw/zinc/36/03/65/557360365.db2.gz PLGVNJCYVOBOSS-JBCNATCCSA-N -1 0 430.416 4.230 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102706732 557366953 /nfs/dbraw/zinc/36/69/53/557366953.db2.gz PKLFLZPVQLMHBY-WOOAAIBNSA-N -1 0 435.867 4.155 50 30 IIEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1 ZINC000102748125 557378915 /nfs/dbraw/zinc/37/89/15/557378915.db2.gz DBFZKAIKBXCCGU-HVESIFNPSA-N -1 0 441.896 4.135 50 30 IIEARM CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100319088 557399566 /nfs/dbraw/zinc/39/95/66/557399566.db2.gz IVVCBBDXJFKSIW-OZQNAZOOSA-N -1 0 432.885 4.376 50 30 IIEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104137015 557451295 /nfs/dbraw/zinc/45/12/95/557451295.db2.gz UIGBQDZLNSKGRK-JBCNATCCSA-N -1 0 448.406 4.369 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000002947925 557647071 /nfs/dbraw/zinc/64/70/71/557647071.db2.gz LGHNQXNFZYRXNX-LICLKQGHSA-N -1 0 440.883 4.197 50 30 IIEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009360439 562969607 /nfs/dbraw/zinc/96/96/07/562969607.db2.gz BBYYBKZUNWZEDW-FQEVSTJZSA-N -1 0 438.436 4.075 50 30 IIEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CC)CC3)C2=O)c2ccccc21 ZINC000032501346 568811640 /nfs/dbraw/zinc/81/16/40/568811640.db2.gz QOMLTJIHEBUZPN-IWIPYMOSSA-N -1 0 431.536 4.121 50 30 IIEARM [O-]c1c(Br)cc(Br)cc1/C=N/NC(=S)Nc1cccc(F)c1 ZINC000001957525 568923954 /nfs/dbraw/zinc/92/39/54/568923954.db2.gz SZAKTDARNBTQJH-CNHKJKLMSA-N -1 0 447.127 4.377 50 30 IIEARM COc1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1 ZINC000252604833 569194272 /nfs/dbraw/zinc/19/42/72/569194272.db2.gz GECRZZWGEIRPNV-SJXTUUAMSA-N -1 0 432.885 4.046 50 30 IIEARM COc1cccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[n-]c(=O)c2C#N)c1 ZINC000000659307 569284896 /nfs/dbraw/zinc/28/48/96/569284896.db2.gz BDWWQYDZVGZJRC-UHFFFAOYSA-N -1 0 426.885 4.114 50 30 IIEARM C[C@@H]1CCc2c(sc3nc4c(C#N)cc(C(=O)c5cc(Cl)ccc5[O-])cn4c(=O)c32)C1 ZINC000003260987 569443248 /nfs/dbraw/zinc/44/32/48/569443248.db2.gz QBEFTZRZJQAYIM-LLVKDONJSA-N -1 0 449.919 4.496 50 30 IIEARM C[C@H]1CCc2c(sc3nc4c(C#N)cc(C(=O)c5cc(Cl)ccc5[O-])cn4c(=O)c32)C1 ZINC000003260985 569443253 /nfs/dbraw/zinc/44/32/53/569443253.db2.gz QBEFTZRZJQAYIM-NSHDSACASA-N -1 0 449.919 4.496 50 30 IIEARM C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccc2ccccc2c1 ZINC000031619655 569456945 /nfs/dbraw/zinc/45/69/45/569456945.db2.gz IVBMLTVLRBWDOF-INIZCTEOSA-N -1 0 440.528 4.431 50 30 IIEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000008846443 569479036 /nfs/dbraw/zinc/47/90/36/569479036.db2.gz QZBDWWITWCVKAP-QFIPXVFZSA-N -1 0 447.418 4.072 50 30 IIEARM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009272980 569518012 /nfs/dbraw/zinc/51/80/12/569518012.db2.gz WNFAKGISLOPBLZ-HXUWFJFHSA-N -1 0 445.387 4.286 50 30 IIEARM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009370494 569526837 /nfs/dbraw/zinc/52/68/37/569526837.db2.gz WHLLNUTUGHWFOP-FQEVSTJZSA-N -1 0 445.387 4.286 50 30 IIEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)n1 ZINC000009466373 569538132 /nfs/dbraw/zinc/53/81/32/569538132.db2.gz GDBWOCLUNXJCBT-MRXNPFEDSA-N -1 0 448.529 4.399 50 30 IIEARM CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC ZINC000036089884 520849283 /nfs/dbraw/zinc/84/92/83/520849283.db2.gz HNUJTWPZGMGSAT-NMSSZPRHSA-N -1 0 426.494 4.416 50 30 IIEARM CCOc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000252619932 520851370 /nfs/dbraw/zinc/85/13/70/520851370.db2.gz LUNYVDNZRARAAE-OCFWRVAFSA-N -1 0 426.494 4.416 50 30 IIEARM CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)S2)cc1 ZINC000002156084 520859718 /nfs/dbraw/zinc/85/97/18/520859718.db2.gz UXTWOSPJPBMNJZ-YVLHZVERSA-N -1 0 432.885 4.094 50 30 IIEARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000100005500 520897960 /nfs/dbraw/zinc/89/79/60/520897960.db2.gz HPMPCQIJDCRMDH-DEDYPNTBSA-N -1 0 447.343 4.220 50 30 IIEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000012275761 521480902 /nfs/dbraw/zinc/48/09/02/521480902.db2.gz NISSSRRNVUXYIG-NCELDCMTSA-N -1 0 433.493 4.177 50 30 IIEARM COc1cc(C(=O)[N-]S(=O)(=O)c2cc(Cl)sc2Cl)ccc1OC(F)F ZINC000083923533 521923498 /nfs/dbraw/zinc/92/34/98/521923498.db2.gz XBIHITMEQJUAIN-UHFFFAOYSA-N -1 0 432.253 4.358 50 30 IIEARM COc1cc(Br)c(/C=C/C(=O)c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1OC ZINC000013365801 522018143 /nfs/dbraw/zinc/01/81/43/522018143.db2.gz AWQAMXPNKKIPIA-LZGFCCKTSA-N -1 0 435.270 4.214 50 30 IIEARM COc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1 ZINC000100260709 523466532 /nfs/dbraw/zinc/46/65/32/523466532.db2.gz GECRZZWGEIRPNV-LVVZJAEZSA-N -1 0 432.885 4.046 50 30 IIEARM COc1ccc(N=C2S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2C)cc1 ZINC000252604832 524448810 /nfs/dbraw/zinc/44/88/10/524448810.db2.gz GECRZZWGEIRPNV-NFFGIOBBSA-N -1 0 432.885 4.046 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000013372596 525386459 /nfs/dbraw/zinc/38/64/59/525386459.db2.gz UUUDSVSVTKZIPR-QFIPXVFZSA-N -1 0 437.492 4.227 50 30 IIEARM O=C([O-])[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095670085 526295617 /nfs/dbraw/zinc/29/56/17/526295617.db2.gz JEDHLIXWSMGAEZ-UWTATZPHSA-N -1 0 430.063 4.377 50 30 IIEARM Cc1nn(Cc2ccccc2Cl)c(C)c1C([O-])=C(C#N)c1nnc(-c2ccccc2)n1C ZINC000060043944 526297691 /nfs/dbraw/zinc/29/76/91/526297691.db2.gz MEPSFDAXVWYJLK-LJQANCHMSA-N -1 0 444.926 4.487 50 30 IIEARM O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000013584462 526390492 /nfs/dbraw/zinc/39/04/92/526390492.db2.gz NKBJYAGIAMKBNQ-HXUWFJFHSA-N -1 0 444.399 4.076 50 30 IIEARM O=C([O-])[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)F)cc2)S1 ZINC000012376325 527658269 /nfs/dbraw/zinc/65/82/69/527658269.db2.gz BZKWMVSZSDGTIK-WGCOJADFSA-N -1 0 438.427 4.234 50 30 IIEARM O=C([O-])c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008905078 556231608 /nfs/dbraw/zinc/23/16/08/556231608.db2.gz OURLWVORESITJL-FQEVSTJZSA-N -1 0 444.399 4.076 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)s1 ZINC000009014833 556241279 /nfs/dbraw/zinc/24/12/79/556241279.db2.gz QQYRAEHJALHKEE-OAHLLOKOSA-N -1 0 427.482 4.182 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000009993268 556320116 /nfs/dbraw/zinc/32/01/16/556320116.db2.gz HQCLOJPPZCDZQV-FQEVSTJZSA-N -1 0 429.419 4.188 50 30 IIEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=NNC(=Nc2ccccc2)c2ccccn2)c1 ZINC000003113530 556618278 /nfs/dbraw/zinc/61/82/78/556618278.db2.gz NLEDWCVQSOSCSL-WSDLNYQXSA-N -1 0 440.257 4.351 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F ZINC000013732457 556720812 /nfs/dbraw/zinc/72/08/12/556720812.db2.gz PBZPYLWCGXXFKM-GOSISDBHSA-N -1 0 439.468 4.086 50 30 IIEARM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000100438881 557261347 /nfs/dbraw/zinc/26/13/47/557261347.db2.gz QKEXVHYWWUXESV-NRFANRHFSA-N -1 0 441.439 4.386 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)cc2)s1 ZINC000101325217 557273665 /nfs/dbraw/zinc/27/36/65/557273665.db2.gz ANSSWJRJROQRKR-IBOXJLQUSA-N -1 0 439.518 4.344 50 30 IIEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101495223 557289159 /nfs/dbraw/zinc/28/91/59/557289159.db2.gz HJTDZRJHFJOUFP-HXUWFJFHSA-N -1 0 449.532 4.185 50 30 IIEARM C=CCOc1c(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cccc1OC ZINC000002828421 557316771 /nfs/dbraw/zinc/31/67/71/557316771.db2.gz UEYAPMRZHXVTJE-SFQUDFHCSA-N -1 0 427.503 4.364 50 30 IIEARM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102584148 557355587 /nfs/dbraw/zinc/35/55/87/557355587.db2.gz MQBLTUUSRBXJPR-HHMRMRSTSA-N -1 0 447.516 4.105 50 30 IIEARM CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102649081 557361377 /nfs/dbraw/zinc/36/13/77/557361377.db2.gz WCYQDJQPMXKBFL-YDJIHCHBSA-N -1 0 427.884 4.360 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000102653208 557361700 /nfs/dbraw/zinc/36/17/00/557361700.db2.gz PADMGSHDVBSMCQ-LNMXKIQISA-N -1 0 436.464 4.232 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102804314 557386559 /nfs/dbraw/zinc/38/65/59/557386559.db2.gz CJIWTIKMQSATHL-SELCWUDQSA-N -1 0 439.811 4.171 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000102801247 557390870 /nfs/dbraw/zinc/39/08/70/557390870.db2.gz DYLNADAKNRJIIG-IBOXJLQUSA-N -1 0 441.852 4.331 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101641 557450401 /nfs/dbraw/zinc/45/04/01/557450401.db2.gz ZMODLQBPEINKKJ-HOGKFDNTSA-N -1 0 431.444 4.036 50 30 IIEARM Cc1n[nH]c(SC(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)[O-])n1 ZINC000001252981 568775091 /nfs/dbraw/zinc/77/50/91/568775091.db2.gz PPIIMQCZWBYFAE-GIJQJNRQSA-N -1 0 426.885 4.435 50 30 IIEARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000252461666 569184578 /nfs/dbraw/zinc/18/45/78/569184578.db2.gz NISSSRRNVUXYIG-UHFFFAOYSA-N -1 0 433.493 4.177 50 30 IIEARM COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)c(OC)c1 ZINC000002167805 569189212 /nfs/dbraw/zinc/18/92/12/569189212.db2.gz GTLJXDOJHWJTNJ-XEEMAWDQSA-N -1 0 432.885 4.289 50 30 IIEARM COc1ccc(N=C2S/C(=C/c3c(C)n(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000252612986 569197385 /nfs/dbraw/zinc/19/73/85/569197385.db2.gz IYLJRXISUFRWQC-KRCJOYDVSA-N -1 0 435.505 4.277 50 30 IIEARM [O-]c1c(I)cc(I)cc1C=Nc1ccccc1 ZINC000252612764 569197436 /nfs/dbraw/zinc/19/74/36/569197436.db2.gz IVVXUTNDNOPNIZ-UHFFFAOYSA-N -1 0 449.029 4.352 50 30 IIEARM CC1=C[C@H](C)[C@@H](/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000253487683 569283070 /nfs/dbraw/zinc/28/30/70/569283070.db2.gz NYWPAKLNECOAEP-HMOBJKEDSA-N -1 0 429.318 4.418 50 30 IIEARM Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C(=O)[N-]C2=S)c1C ZINC000009262825 569294987 /nfs/dbraw/zinc/29/49/87/569294987.db2.gz SWBASXAZZYMRLG-UNOMPAQXSA-N -1 0 427.485 4.266 50 30 IIEARM Cc1nnc(NN=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)[n-]c1=O ZINC000011990413 569303420 /nfs/dbraw/zinc/30/34/20/569303420.db2.gz BZIMHBYYVSXXPK-VNSNFZHPSA-N -1 0 449.518 4.275 50 30 IIEARM Cc1onc(OC(F)F)c1[N-]S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000328596157 569317840 /nfs/dbraw/zinc/31/78/40/569317840.db2.gz VITWHSWFROWXHJ-UHFFFAOYSA-N -1 0 440.268 4.423 50 30 IIEARM CCOc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013940454 569321881 /nfs/dbraw/zinc/32/18/81/569321881.db2.gz IUCOHGDOMBLBST-YYDJUVGSSA-N -1 0 429.436 4.213 50 30 IIEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000008846440 569479094 /nfs/dbraw/zinc/47/90/94/569479094.db2.gz LKFCGTVCDRNOHS-JOCHJYFZSA-N -1 0 447.418 4.072 50 30 IIEARM COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1Cl ZINC000009042021 569497690 /nfs/dbraw/zinc/49/76/90/569497690.db2.gz GIYXMAFGFJVAKG-UHFFFAOYSA-N -1 0 426.885 4.114 50 30 IIEARM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009446798 569535941 /nfs/dbraw/zinc/53/59/41/569535941.db2.gz CNMIHFASXYGTHU-MRXNPFEDSA-N -1 0 439.518 4.052 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009463001 569537382 /nfs/dbraw/zinc/53/73/82/569537382.db2.gz UQLHHOLOVQESNI-NRFANRHFSA-N -1 0 434.423 4.470 50 30 IIEARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 ZINC000009892566 132330966 /nfs/dbraw/zinc/33/09/66/132330966.db2.gz UIYQYTIGEZGZER-OEAKJJBVSA-N -1 0 437.455 4.112 50 30 IIEARM COc1cccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c1OCC(=O)[O-] ZINC000033293498 525766419 /nfs/dbraw/zinc/76/64/19/525766419.db2.gz ALUYFEBYKGCQAQ-CXUHLZMHSA-N -1 0 432.885 4.012 50 30 IIEARM Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000012364070 526096270 /nfs/dbraw/zinc/09/62/70/526096270.db2.gz HCBKXUBSLJFOCI-MYYYXRDXSA-N -1 0 447.516 4.258 50 30 IIEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc2ccccc21 ZINC000013638866 527653109 /nfs/dbraw/zinc/65/31/09/527653109.db2.gz MHARIWOXVIMPST-SSZFMOIBSA-N -1 0 430.489 4.239 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000000634288 555516384 /nfs/dbraw/zinc/51/63/84/555516384.db2.gz UKKHGYFDLBPITO-INIZCTEOSA-N -1 0 429.860 4.422 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000860881 555572048 /nfs/dbraw/zinc/57/20/48/555572048.db2.gz WWPQPVJDABGFER-LJQANCHMSA-N -1 0 435.823 4.426 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000006163489 556079328 /nfs/dbraw/zinc/07/93/28/556079328.db2.gz HJCPQLOWHRZRNM-VAWYXSNFSA-N -1 0 448.957 4.363 50 30 IIEARM COc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000008452726 556183050 /nfs/dbraw/zinc/18/30/50/556183050.db2.gz NGTKZLRUKNDMPA-AXLWCPOOSA-N -1 0 426.494 4.056 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008740780 556206643 /nfs/dbraw/zinc/20/66/43/556206643.db2.gz ODTPSZMWXCUDSW-GOSISDBHSA-N -1 0 439.811 4.328 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008740781 556206676 /nfs/dbraw/zinc/20/66/76/556206676.db2.gz ODTPSZMWXCUDSW-SFHVURJKSA-N -1 0 439.811 4.328 50 30 IIEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 ZINC000009363626 556285750 /nfs/dbraw/zinc/28/57/50/556285750.db2.gz OPGNNIJFOGEAQZ-MRXNPFEDSA-N -1 0 429.860 4.422 50 30 IIEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1cccc(OC(C)C)c1 ZINC000016995018 556652409 /nfs/dbraw/zinc/65/24/09/556652409.db2.gz FVBGIJDGJHQCBM-WSDLNYQXSA-N -1 0 428.514 4.303 50 30 IIEARM CC1=C[C@@H](C)[C@H](/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000017044556 556654130 /nfs/dbraw/zinc/65/41/30/556654130.db2.gz NYWPAKLNECOAEP-LREDOTLESA-N -1 0 429.318 4.418 50 30 IIEARM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Cl)c2)SC1=Nc1ccc(OC)cc1 ZINC000252607155 556692541 /nfs/dbraw/zinc/69/25/41/556692541.db2.gz GYMGCYXNHXABOM-ZCXLDBAHSA-N -1 0 446.912 4.436 50 30 IIEARM O=C([O-])c1ccnc(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1 ZINC000328594513 557021143 /nfs/dbraw/zinc/02/11/43/557021143.db2.gz PSMWHBJCQDKNMO-UHFFFAOYSA-N -1 0 443.503 4.492 50 30 IIEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1cc2ccccc2o1 ZINC000009306074 557186097 /nfs/dbraw/zinc/18/60/97/557186097.db2.gz PUODKEDFJSBXQU-UHFFFAOYSA-N -1 0 434.477 4.306 50 30 IIEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)c(C#N)c1C ZINC000101141410 557261974 /nfs/dbraw/zinc/26/19/74/557261974.db2.gz WCTVDJYSNVPEOB-YBEGLDIGSA-N -1 0 428.901 4.477 50 30 IIEARM C=CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000101325148 557273688 /nfs/dbraw/zinc/27/36/88/557273688.db2.gz HRWJBZDUOVLGSM-IDTYTIONSA-N -1 0 443.481 4.175 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102603812 557358229 /nfs/dbraw/zinc/35/82/29/557358229.db2.gz SVDFGJZFEHESIN-REQDGWNSSA-N -1 0 433.898 4.133 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102615873 557359129 /nfs/dbraw/zinc/35/91/29/557359129.db2.gz QXIKXMKNIFTGNI-SXWSKBOKSA-N -1 0 447.925 4.441 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801880 557391000 /nfs/dbraw/zinc/39/10/00/557391000.db2.gz GTAFKLYLWHHSJZ-JBCNATCCSA-N -1 0 430.416 4.230 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1 ZINC000102869064 557404669 /nfs/dbraw/zinc/40/46/69/557404669.db2.gz TVCREGOBBRDEHG-HOGKFDNTSA-N -1 0 443.455 4.328 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000104184027 557452447 /nfs/dbraw/zinc/45/24/47/557452447.db2.gz FMAASEXIPATAOT-MOBKVPTQSA-N -1 0 441.499 4.237 50 30 IIEARM Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C(=O)[O-])cc2)cc1 ZINC000044859064 557538308 /nfs/dbraw/zinc/53/83/08/557538308.db2.gz WVKASGJCZLHMES-JOCHJYFZSA-N -1 0 442.475 4.164 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000002968930 557645350 /nfs/dbraw/zinc/64/53/50/557645350.db2.gz JWYSYKLGTVULKZ-MHWRWJLKSA-N -1 0 440.883 4.197 50 30 IIEARM CCOc1ccc2c(c1)C=C(C(=O)[N-]S(=O)(=O)c1ccc(Br)s1)CO2 ZINC000084810947 568801767 /nfs/dbraw/zinc/80/17/67/568801767.db2.gz MQCJXPCIPNZHOQ-UHFFFAOYSA-N -1 0 444.328 4.031 50 30 IIEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000014011100 568824470 /nfs/dbraw/zinc/82/44/70/568824470.db2.gz SEAWSXIUTWQBPD-DHDCSXOGSA-N -1 0 447.274 4.233 50 30 IIEARM Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000002252096 569214115 /nfs/dbraw/zinc/21/41/15/569214115.db2.gz HCBKXUBSLJFOCI-MFKUBSTISA-N -1 0 447.516 4.258 50 30 IIEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000002316767 569272421 /nfs/dbraw/zinc/27/24/21/569272421.db2.gz GJFWTCHUELGSKA-JHGXHUTESA-N -1 0 446.912 4.123 50 30 IIEARM CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533560 569284006 /nfs/dbraw/zinc/28/40/06/569284006.db2.gz NIJDYRWVCFKWIL-HTFFNDPKSA-N -1 0 445.556 4.297 50 30 biogenic IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000009010541 569292997 /nfs/dbraw/zinc/29/29/97/569292997.db2.gz XMSFOOYNGRUAGV-YAOQVBECSA-N -1 0 437.467 4.449 50 30 IIEARM CCCOc1c(Cl)cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc1OC ZINC000009254087 569294833 /nfs/dbraw/zinc/29/48/33/569294833.db2.gz PHLAYPLZGVNWBR-LLYBFZRZSA-N -1 0 448.928 4.335 50 30 IIEARM CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C ZINC000328600775 569318110 /nfs/dbraw/zinc/31/81/10/569318110.db2.gz ZRXQCKBJCDXYNJ-GEQKSPFYSA-N -1 0 435.524 4.295 50 30 IIEARM CCOc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000013940376 569321734 /nfs/dbraw/zinc/32/17/34/569321734.db2.gz LKKDEESSLCBVNT-YYDJUVGSSA-N -1 0 429.436 4.213 50 30 IIEARM C=CCN1C(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])SC1=S ZINC000003030876 569437632 /nfs/dbraw/zinc/43/76/32/569437632.db2.gz SMDDYCUUJLSDCI-YHYXMXQVSA-N -1 0 435.162 4.304 50 30 IIEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009012618 569496525 /nfs/dbraw/zinc/49/65/25/569496525.db2.gz SSDRWJNQVQXXLK-OAHLLOKOSA-N -1 0 443.506 4.035 50 30 IIEARM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009446799 569535918 /nfs/dbraw/zinc/53/59/18/569535918.db2.gz CNMIHFASXYGTHU-INIZCTEOSA-N -1 0 439.518 4.052 50 30 IIEARM Cc1cc(C)nc(N=C2NC(=O)C[C@@H](C(=O)[O-])N2c2ccc(Oc3ccccc3)cc2)n1 ZINC000001264657 132241244 /nfs/dbraw/zinc/24/12/44/132241244.db2.gz XSCDQWKZTVTHPP-IBGZPJMESA-N -1 0 431.452 4.193 50 30 IIEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102800026 523789301 /nfs/dbraw/zinc/78/93/01/523789301.db2.gz RQBOVACZNPLTRV-GHNGSUTGSA-N -1 0 436.291 4.070 50 30 IIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(-c3nn4c(nnc4C(F)(F)F)s3)cc2)c1 ZINC000095471416 527369843 /nfs/dbraw/zinc/36/98/43/527369843.db2.gz AIBBAHYVMYSVKG-ODCIPOBUSA-N -1 0 434.359 4.236 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(O)cc2)o1 ZINC000000799377 555558952 /nfs/dbraw/zinc/55/89/52/555558952.db2.gz LWHCFIGCJRCNEK-MRXNPFEDSA-N -1 0 425.466 4.051 50 30 IIEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)s1 ZINC000006391787 556086575 /nfs/dbraw/zinc/08/65/75/556086575.db2.gz PZVYTAGDTIFAAT-SQFISAMPSA-N -1 0 440.550 4.026 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000008818070 556218463 /nfs/dbraw/zinc/21/84/63/556218463.db2.gz YUXLPPCXYSONBT-MRXNPFEDSA-N -1 0 441.852 4.488 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2F)cc1 ZINC000008846419 556227146 /nfs/dbraw/zinc/22/71/46/556227146.db2.gz RPVFMTFQBCQQLZ-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009013974 556241349 /nfs/dbraw/zinc/24/13/49/556241349.db2.gz QQYRAEHJALHKEE-HNNXBMFYSA-N -1 0 427.482 4.182 50 30 IIEARM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccs2)nc1C ZINC000009043549 556242358 /nfs/dbraw/zinc/24/23/58/556242358.db2.gz BNENQJYPRBEIHE-AWEZNQCLSA-N -1 0 444.490 4.066 50 30 IIEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000009265190 556270767 /nfs/dbraw/zinc/27/07/67/556270767.db2.gz ZOIFYYFIAVBVBQ-XAOCGEIJSA-N -1 0 428.448 4.040 50 30 IIEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1COc1ccc(NC(C)=O)cc1 ZINC000013756307 556300370 /nfs/dbraw/zinc/30/03/70/556300370.db2.gz GADIEFYFNOCYGU-AFUMVMLFSA-N -1 0 433.464 4.377 50 30 IIEARM COc1cc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000009763877 556308615 /nfs/dbraw/zinc/30/86/15/556308615.db2.gz HXWZUXUXGWBLBQ-HXUWFJFHSA-N -1 0 436.851 4.232 50 30 IIEARM N#C[C@H](C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682227 556426712 /nfs/dbraw/zinc/42/67/12/556426712.db2.gz YWZOVAFQUUWUJT-INIZCTEOSA-N -1 0 429.860 4.165 50 30 IIEARM C=CCOc1c(Br)cc(C=Nn2c(CC)n[n-]c2=S)cc1Br ZINC000015985716 556571205 /nfs/dbraw/zinc/57/12/05/556571205.db2.gz KNBJCOHPCICVQA-CAOOACKPSA-N -1 0 446.168 4.475 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000018086430 556683349 /nfs/dbraw/zinc/68/33/49/556683349.db2.gz NBSYUHWBMVOGQB-LJQANCHMSA-N -1 0 435.823 4.426 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1C(=O)[O-] ZINC000018195335 557247548 /nfs/dbraw/zinc/24/75/48/557247548.db2.gz WHGPFKUGJVKZKI-IBGZPJMESA-N -1 0 429.476 4.064 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1C(=O)[O-] ZINC000018195334 557247644 /nfs/dbraw/zinc/24/76/44/557247644.db2.gz WHGPFKUGJVKZKI-LJQANCHMSA-N -1 0 429.476 4.064 50 30 IIEARM Cc1c(/C=C2\S/C(=N\c3ccccc3)N(N(C)C)C2=O)c2ccccc2n1CC(=O)[O-] ZINC000220959854 557312795 /nfs/dbraw/zinc/31/27/95/557312795.db2.gz KXLIEBUONHZMAX-AXBKCQHESA-N -1 0 434.521 4.115 50 30 IIEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102856808 557398587 /nfs/dbraw/zinc/39/85/87/557398587.db2.gz YDIRQFHECVUFTQ-UYTDBDHRSA-N -1 0 441.852 4.331 50 30 IIEARM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102862348 557402916 /nfs/dbraw/zinc/40/29/16/557402916.db2.gz VOGGFPZRWWSBAY-YDJIHCHBSA-N -1 0 445.387 4.129 50 30 IIEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000104101650 557450397 /nfs/dbraw/zinc/45/03/97/557450397.db2.gz ZMODLQBPEINKKJ-MOBKVPTQSA-N -1 0 431.444 4.036 50 30 IIEARM Cc1cc(C)c(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)c(C)c1 ZINC000016035360 568867859 /nfs/dbraw/zinc/86/78/59/568867859.db2.gz MVFHOOVQQNSWDK-UHFFFAOYSA-N -1 0 437.293 4.334 50 30 IIEARM O=C([O-])[C@H]1CC(=O)N(CCc2ccccc2)C(=Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000252595329 569193200 /nfs/dbraw/zinc/19/32/00/569193200.db2.gz BZKWMVSZSDGTIK-MRXNPFEDSA-N -1 0 438.427 4.234 50 30 IIEARM CC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000252626966 569203317 /nfs/dbraw/zinc/20/33/17/569203317.db2.gz RJFNOEPOLYFMSI-UHFFFAOYSA-N -1 0 427.420 4.016 50 30 IIEARM CCOc1ccccc1OCc1cc(C=Nn2c(=S)[n-]nc2C(F)F)ccc1OC ZINC000002792505 569421890 /nfs/dbraw/zinc/42/18/90/569421890.db2.gz ZTTGSXQTOUSXAY-FOKLQQMPSA-N -1 0 434.468 4.373 50 30 IIEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccc(Cl)cc2)c1=O ZINC000003283223 569443948 /nfs/dbraw/zinc/44/39/48/569443948.db2.gz OPGVMCACHARJAH-UHFFFAOYSA-N -1 0 429.657 4.062 50 30 IIEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000008425124 569464154 /nfs/dbraw/zinc/46/41/54/569464154.db2.gz WKIVRIKIDBRFAQ-YBEGLDIGSA-N -1 0 431.275 4.220 50 30 IIEARM CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)[O-])C2=C1CCCC2=O ZINC000008461841 569465339 /nfs/dbraw/zinc/46/53/39/569465339.db2.gz DDKNKJAHYASVRP-UHFFFAOYSA-N -1 0 429.900 4.237 50 30 IIEARM CSc1nsc(N=NCc2cc(Br)cc(Br)c2[O-])c1C#N ZINC000008826764 569477576 /nfs/dbraw/zinc/47/75/76/569477576.db2.gz LJIAUAQUKINYIE-FZSIALSZSA-N -1 0 448.165 4.413 50 30 IIEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1Cl ZINC000008827797 569477679 /nfs/dbraw/zinc/47/76/79/569477679.db2.gz QUGUGMSPGSZCAG-LJQANCHMSA-N -1 0 440.839 4.134 50 30 IIEARM CC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000008873875 569480972 /nfs/dbraw/zinc/48/09/72/569480972.db2.gz RJFNOEPOLYFMSI-YYDJUVGSSA-N -1 0 427.420 4.016 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000009109990 569502126 /nfs/dbraw/zinc/50/21/26/569502126.db2.gz ACECJRWMLAFBEY-CYBMUJFWSA-N -1 0 433.511 4.244 50 30 IIEARM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009541428 569545923 /nfs/dbraw/zinc/54/59/23/569545923.db2.gz KXKQCJRHOHFADG-MRXNPFEDSA-N -1 0 439.518 4.052 50 30 IIEARM C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000013424351 518321603 /nfs/dbraw/zinc/32/16/03/518321603.db2.gz JLBAMURVIGUXON-RLYGRLLTSA-N -1 0 436.489 4.029 50 30 IIEARM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(OCC)c1O ZINC000038177326 519125956 /nfs/dbraw/zinc/12/59/56/519125956.db2.gz CETFHMMEJYDZHD-VBKFSLOCSA-N -1 0 438.505 4.200 50 30 IIEARM CCOc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000008400660 520624706 /nfs/dbraw/zinc/62/47/06/520624706.db2.gz OINMCXDJYYGSGJ-HWQJWEFDSA-N -1 0 446.912 4.482 50 30 IIEARM COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000008438936 521937858 /nfs/dbraw/zinc/93/78/58/521937858.db2.gz QTTHGXSLZROPFV-OZQNAZOOSA-N -1 0 430.869 4.059 50 30 IIEARM COC(=O)c1sccc1NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000020615379 522441676 /nfs/dbraw/zinc/44/16/76/522441676.db2.gz QUEJKBJPIQIQCG-OMCISZLKSA-N -1 0 434.109 4.211 50 30 IIEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000013372597 525219671 /nfs/dbraw/zinc/21/96/71/525219671.db2.gz UUUDSVSVTKZIPR-JOCHJYFZSA-N -1 0 437.492 4.227 50 30 IIEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000013372600 526021134 /nfs/dbraw/zinc/02/11/34/526021134.db2.gz VLKAHAHENQBSIP-OAQYLSRUSA-N -1 0 425.456 4.357 50 30 IIEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000000860880 555572018 /nfs/dbraw/zinc/57/20/18/555572018.db2.gz WWPQPVJDABGFER-IBGZPJMESA-N -1 0 435.823 4.426 50 30 IIEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000006460115 556089652 /nfs/dbraw/zinc/08/96/52/556089652.db2.gz IMXDWVTXOICMNE-HXUWFJFHSA-N -1 0 443.883 4.269 50 30 IIEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000008925921 556234076 /nfs/dbraw/zinc/23/40/76/556234076.db2.gz JJOLAOPGGHQRQQ-NRFANRHFSA-N -1 0 441.455 4.058 50 30 IIEARM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)c1C ZINC000032913168 556587399 /nfs/dbraw/zinc/58/73/99/556587399.db2.gz YBDJNZCDLWAUDA-UHFFFAOYSA-N -1 0 437.477 4.170 50 30 IIEARM C=CCc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(OC)c1O ZINC000016265736 556595429 /nfs/dbraw/zinc/59/54/29/556595429.db2.gz HUCNSZBXNLDZTG-CDYFAGBUSA-N -1 0 438.505 4.451 50 30 IIEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069893 557223384 /nfs/dbraw/zinc/22/33/84/557223384.db2.gz JQTKQDOGNHXBPQ-BCTIHFFESA-N -1 0 442.309 4.050 50 30 IIEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026533464 557243470 /nfs/dbraw/zinc/24/34/70/557243470.db2.gz UGBUYVCJJXJSOO-QGZVFWFLSA-N -1 0 439.424 4.282 50 30 IIEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000101231635 557264060 /nfs/dbraw/zinc/26/40/60/557264060.db2.gz NJMLQGAAKDAVGP-WOOAAIBNSA-N -1 0 441.325 4.123 50 30 IIEARM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 ZINC000101288040 557268301 /nfs/dbraw/zinc/26/83/01/557268301.db2.gz PILJPTYWYSDKLE-LFVOPCPISA-N -1 0 436.464 4.473 50 30 IIEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101766428 557295926 /nfs/dbraw/zinc/29/59/26/557295926.db2.gz VFTPTLHUJUAYAX-HXUWFJFHSA-N -1 0 449.532 4.185 50 30 IIEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(N=Nc3ccccc3)cc2)c1=O ZINC000101932072 557306993 /nfs/dbraw/zinc/30/69/93/557306993.db2.gz NSZSRHRXAHRMLC-ZMUKICLESA-N -1 0 427.493 4.360 50 30 IIEARM C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000002829462 557312211 /nfs/dbraw/zinc/31/22/11/557312211.db2.gz GQQIJCKPWPNSSZ-XDHOZWIPSA-N -1 0 425.462 4.195 50 30 IIEARM CCSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(CC)cc2)s1 ZINC000102598850 557357525 /nfs/dbraw/zinc/35/75/25/557357525.db2.gz GKKAINGIFXYHHE-IBOXJLQUSA-N -1 0 441.534 4.432 50 30 IIEARM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nnc(C(C)C)s1 ZINC000102753336 557383447 /nfs/dbraw/zinc/38/34/47/557383447.db2.gz OSSMYYWFZMFKQU-IBOXJLQUSA-N -1 0 441.534 4.358 50 30 IIEARM CCCCCCCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)OCC)cc2)s1 ZINC000135690187 557412973 /nfs/dbraw/zinc/41/29/73/557412973.db2.gz ZTWLJRPBSGHTOR-UHFFFAOYSA-N -1 0 426.564 4.420 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 ZINC000009540927 562973081 /nfs/dbraw/zinc/97/30/81/562973081.db2.gz KNWRADJWCACUPH-HNNXBMFYSA-N -1 0 427.507 4.253 50 30 IIEARM O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000001311004 568779482 /nfs/dbraw/zinc/77/94/82/568779482.db2.gz LYQIKUMYQQKTKD-HZHRSRAPSA-N -1 0 436.493 4.075 50 30 IIEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767437 568867272 /nfs/dbraw/zinc/86/72/72/568867272.db2.gz QMLKBAMLCDRRLB-KRWDZBQOSA-N -1 0 448.523 4.018 50 30 IIEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1cccc(Cl)c1 ZINC000252621817 569201715 /nfs/dbraw/zinc/20/17/15/569201715.db2.gz NHICBZIRJCVPGF-MRXNPFEDSA-N -1 0 431.901 4.018 50 30 IIEARM CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009042112 569292965 /nfs/dbraw/zinc/29/29/65/569292965.db2.gz FTGZJLLDARPEMM-OAHLLOKOSA-N -1 0 434.521 4.135 50 30 IIEARM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3cccnc3)sc2c1 ZINC000027988071 569405298 /nfs/dbraw/zinc/40/52/98/569405298.db2.gz LWFYIVQCIDOKTR-IBGZPJMESA-N -1 0 447.472 4.384 50 30 IIEARM COc1ccc(-c2cc(CSc3nc(-c4ccc(OC)cc4)c(C#N)c(=O)[n-]3)on2)cc1 ZINC000031610211 569456826 /nfs/dbraw/zinc/45/68/26/569456826.db2.gz SNGSKJALWONYQP-UHFFFAOYSA-N -1 0 446.488 4.273 50 30 IIEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000004120604 569459930 /nfs/dbraw/zinc/45/99/30/569459930.db2.gz SCPATBSFBKCIIF-OEAKJJBVSA-N -1 0 430.892 4.153 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996769 569495918 /nfs/dbraw/zinc/49/59/18/569495918.db2.gz WSTSGIGACVNTSC-FQEVSTJZSA-N -1 0 445.387 4.420 50 30 IIEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(C)ccc3OCC)cc2OCC(C)(C)C1=O ZINC000009167116 569509034 /nfs/dbraw/zinc/50/90/34/569509034.db2.gz HSKCOUPTBGYHQC-UHFFFAOYSA-N -1 0 444.553 4.132 50 30 IIEARM C=CCn1c(=O)c2c(C3CC3)csc2nc1SCc1nc(=O)c2sccc2[n-]1 ZINC000009376718 569527407 /nfs/dbraw/zinc/52/74/07/569527407.db2.gz SZKDERUSUWFWDS-UHFFFAOYSA-N -1 0 428.564 4.112 50 30 IIEARM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009436830 569534897 /nfs/dbraw/zinc/53/48/97/569534897.db2.gz VLEQENWTEONWLD-HXUWFJFHSA-N -1 0 445.387 4.286 50 30 IIEARM C=CCNC(=O)c1cccnc1Oc1cccc([N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059865 518944140 /nfs/dbraw/zinc/94/41/40/518944140.db2.gz ZVQBOFHKEBVUEB-UHFFFAOYSA-N -1 0 449.941 4.305 50 30 IIEARM CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000012347225 520258462 /nfs/dbraw/zinc/25/84/62/520258462.db2.gz OVLHGLNVEDEYLY-LJQANCHMSA-N -1 0 429.476 4.064 50 30 IIEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1 ZINC000013286508 520898556 /nfs/dbraw/zinc/89/85/56/520898556.db2.gz BAIPKSPCOPSPQJ-OOAXWGSJSA-N -1 0 427.493 4.391 50 30 IIEARM COc1ccc(CN(C(=O)CO/N=C(\C)c2cccs2)c2ccccc2C(=O)[O-])cc1 ZINC000008387113 523988988 /nfs/dbraw/zinc/98/89/88/523988988.db2.gz WYZSMGZYOBWIHY-LFVJCYFKSA-N -1 0 438.505 4.429 50 30 IIEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000008904697 556231618 /nfs/dbraw/zinc/23/16/18/556231618.db2.gz OIMBVRRGQOVULS-SFHVURJKSA-N -1 0 439.468 4.167 50 30 IIEARM CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(Cl)cc1 ZINC000013898703 556330416 /nfs/dbraw/zinc/33/04/16/556330416.db2.gz FNNZJJQHJXCQNU-LTRAUPRXSA-N -1 0 431.901 4.018 50 30 IIEARM N#C[C@@H](C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1)c1ccccn1 ZINC000032682229 556426777 /nfs/dbraw/zinc/42/67/77/556426777.db2.gz YWZOVAFQUUWUJT-MRXNPFEDSA-N -1 0 429.860 4.165 50 30 IIEARM C#CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408822408 556865606 /nfs/dbraw/zinc/86/56/06/556865606.db2.gz BJGKSAWTLDFBCK-UVTDQMKNSA-N -1 0 448.784 4.037 50 30 IIEARM O=C([O-])[C@@H](Cc1c[nH]c2cccnc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000328599040 557020940 /nfs/dbraw/zinc/02/09/40/557020940.db2.gz PXSDGRSMKHSXAY-JOCHJYFZSA-N -1 0 427.460 4.302 50 30 IIEARM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)s1 ZINC000033306542 557085354 /nfs/dbraw/zinc/08/53/54/557085354.db2.gz BOXVOFPMOKDEFP-CSKARUKUSA-N -1 0 442.522 4.236 50 30 IIEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCCCCCCCC)c1=O ZINC000200184288 557136256 /nfs/dbraw/zinc/13/62/56/557136256.db2.gz CEVYRYNIUAZTMC-UHFFFAOYSA-N -1 0 430.545 4.391 50 30 IIEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(Br)c2)no1 ZINC000101101624 557255660 /nfs/dbraw/zinc/25/56/60/557255660.db2.gz XSTIFXQJQKDGJX-SELCWUDQSA-N -1 0 439.265 4.372 50 30 IIEARM CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100505833 557262606 /nfs/dbraw/zinc/26/26/06/557262606.db2.gz YFEIILPTXBOBJL-NRFANRHFSA-N -1 0 440.496 4.390 50 30 IIEARM CC(=O)c1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000100506350 557262721 /nfs/dbraw/zinc/26/27/21/557262721.db2.gz RJFNOEPOLYFMSI-LVWGJNHUSA-N -1 0 427.420 4.016 50 30 IIEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293975 557269546 /nfs/dbraw/zinc/26/95/46/557269546.db2.gz PJXOLTKUXISACD-MRJHHRETSA-N -1 0 434.423 4.313 50 30 IIEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101293973 557269600 /nfs/dbraw/zinc/26/96/00/557269600.db2.gz PJXOLTKUXISACD-JBCNATCCSA-N -1 0 434.423 4.313 50 30 IIEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102574967 557354838 /nfs/dbraw/zinc/35/48/38/557354838.db2.gz CYWIMIWWWFYQMN-IDTYTIONSA-N -1 0 427.482 4.025 50 30 IIEARM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102553754 557358628 /nfs/dbraw/zinc/35/86/28/557358628.db2.gz PADMGSHDVBSMCQ-QJGVGSKSSA-N -1 0 436.464 4.232 50 30 IIEARM CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260875 557396776 /nfs/dbraw/zinc/39/67/76/557396776.db2.gz ULFBURHZLUTLJK-LBVWADOBSA-N -1 0 433.283 4.087 50 30 IIEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009360438 562969639 /nfs/dbraw/zinc/96/96/39/562969639.db2.gz BBYYBKZUNWZEDW-HXUWFJFHSA-N -1 0 438.436 4.075 50 30 IIEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1cccs1 ZINC000000934478 568638704 /nfs/dbraw/zinc/63/87/04/568638704.db2.gz CXOIVPUIRGLDEC-CYBMUJFWSA-N -1 0 448.323 4.145 50 30 IIEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 ZINC000001479036 568824114 /nfs/dbraw/zinc/82/41/14/568824114.db2.gz HQKTUDOVOIFOQA-KEBDBYFISA-N -1 0 449.330 4.365 50 30 IIEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002076520 568834480 /nfs/dbraw/zinc/83/44/80/568834480.db2.gz OQLFWESPPKAYLW-KAMYIIQDSA-N -1 0 433.316 4.390 50 30 IIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCC(=O)[O-] ZINC000252428426 568919675 /nfs/dbraw/zinc/91/96/75/568919675.db2.gz CYWICJWKZPXJSA-JRNJOJKVSA-N -1 0 430.541 4.112 50 30 IIEARM COc1ccc(C=NN=C2S/C(=C\c3c(O)ccc4ccccc43)NC2=O)cc1OC ZINC000252628515 569203620 /nfs/dbraw/zinc/20/36/20/569203620.db2.gz SRXYLHWGBJCQDE-ANDLRLGZSA-N -1 0 433.489 4.157 50 30 IIEARM CCOC(=O)c1c(NC(=O)C(=O)C=C([O-])c2ccc(OC)cc2)sc2c1CCCC2 ZINC000020156412 569353743 /nfs/dbraw/zinc/35/37/43/569353743.db2.gz HBEJNMIGXUJBLG-ATVHPVEESA-N -1 0 429.494 4.076 50 30 IIEARM COc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)sc2c1 ZINC000002758234 569420558 /nfs/dbraw/zinc/42/05/58/569420558.db2.gz LBNSNGNUHHHYSB-UHFFFAOYSA-N -1 0 449.517 4.070 50 30 IIEARM O=C([O-])COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000008846441 569479112 /nfs/dbraw/zinc/47/91/12/569479112.db2.gz LKFCGTVCDRNOHS-QFIPXVFZSA-N -1 0 447.418 4.072 50 30 IIEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccc(N(C)C)cc1 ZINC000009013378 569496614 /nfs/dbraw/zinc/49/66/14/569496614.db2.gz WBSBZLMPWBYEQL-RGVLZGJSSA-N -1 0 432.347 4.327 50 30 IIEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(Br)cc2)nc1-c1ccccc1 ZINC000009042022 569497718 /nfs/dbraw/zinc/49/77/18/569497718.db2.gz RCBPFHBBCANYKI-UHFFFAOYSA-N -1 0 441.310 4.214 50 30 IIEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)c1 ZINC000009440751 569535224 /nfs/dbraw/zinc/53/52/24/569535224.db2.gz BUZRZLMQVHVYOM-UHFFFAOYSA-N -1 0 448.784 4.327 50 30 IIEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763871 569566680 /nfs/dbraw/zinc/56/66/80/569566680.db2.gz BOVOSWFKSVKQMJ-LJQANCHMSA-N -1 0 435.823 4.426 50 30 IIEARM O=C([O-])c1ccc(CSc2nc3n(n2)[C@H](c2cccs2)C2C(=O)CCCC2=N3)cc1 ZINC000009856601 569571628 /nfs/dbraw/zinc/57/16/28/569571628.db2.gz STXODKMSVGDVQJ-GOSISDBHSA-N -1 0 438.534 4.352 50 30 IIEARM