smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c(F)c1 ZINC000408603462 193973027 /nfs/dbraw/zinc/97/30/27/193973027.db2.gz QYVQVFZZZANUJD-AFUMVMLFSA-N 0 0 439.470 4.056 40 30 IIEBRN C=CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000408608930 193976682 /nfs/dbraw/zinc/97/66/82/193976682.db2.gz MZUMKTTXEUGLOG-UHFFFAOYSA-N 0 0 440.237 4.385 40 30 IIEBRN C/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc2ccccc2c1 ZINC000013423980 518449012 /nfs/dbraw/zinc/44/90/12/518449012.db2.gz GEJZRUMPSIIKHX-MRYGXTKYSA-N 0 0 434.496 4.319 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015314 518865809 /nfs/dbraw/zinc/86/58/09/518865809.db2.gz CMWDKFGMLXSCGZ-NRFANRHFSA-N 0 0 431.561 4.139 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)cc(OC)c1OC ZINC000020633250 518973140 /nfs/dbraw/zinc/97/31/40/518973140.db2.gz AGXCJDCVDSHFSE-NRFANRHFSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020633241 518974168 /nfs/dbraw/zinc/97/41/68/518974168.db2.gz UOPIUUJCIBVALM-OAQYLSRUSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 ZINC000019860510 519039133 /nfs/dbraw/zinc/03/91/33/519039133.db2.gz NCFRECOASIBSCJ-SFHVURJKSA-N 0 0 448.972 4.085 40 30 IIEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 ZINC000013567330 519081342 /nfs/dbraw/zinc/08/13/42/519081342.db2.gz DYHULSQAEVQZLV-QGZVFWFLSA-N 0 0 449.532 4.110 40 30 IIEBRN C=CCc1cc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC ZINC000072341471 519128653 /nfs/dbraw/zinc/12/86/53/519128653.db2.gz LWCLEFVCEBHGSA-JOCHJYFZSA-N 0 0 443.551 4.319 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](C)[C@@H](C(=O)OCC)C2=O)N1 ZINC000028641019 519894091 /nfs/dbraw/zinc/89/40/91/519894091.db2.gz XTCPQGMXPXEZJO-VHKYSDTDSA-N 0 0 443.515 4.172 40 30 IIEBRN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccc(OC)cc1OC ZINC000013388850 521532610 /nfs/dbraw/zinc/53/26/10/521532610.db2.gz PKUCKRWTZJXJPY-ZPKJPUMHSA-N 0 0 441.553 4.301 40 30 IIEBRN CCc1ccccc1NC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311941 521908392 /nfs/dbraw/zinc/90/83/92/521908392.db2.gz BCCHMQQXXCAKMG-UHFFFAOYSA-N 0 0 433.537 4.186 40 30 IIEBRN CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000020464223 524011511 /nfs/dbraw/zinc/01/15/11/524011511.db2.gz YYSRLTVPJNDHLT-VXKWHMMOSA-N 0 0 438.491 4.328 40 30 biogenic,in-vitro IIEBRN COc1ccc([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567864 525403064 /nfs/dbraw/zinc/40/30/64/525403064.db2.gz PFIFYEKFZSGVFJ-OAHLLOKOSA-N 0 0 425.456 4.379 40 30 IIEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 ZINC000057410222 525516036 /nfs/dbraw/zinc/51/60/36/525516036.db2.gz OABADPBSEHOLMO-OEAKJJBVSA-N 0 0 427.913 4.213 40 30 IIEBRN Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCCC3=CCCCC3)n2)C1 ZINC000253387840 526960785 /nfs/dbraw/zinc/96/07/85/526960785.db2.gz BBGIVEMFBHJTPL-LNLFQRSKSA-N 0 0 425.964 4.355 40 30 IIEBRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1)C31CC1 ZINC000013590393 527113015 /nfs/dbraw/zinc/11/30/15/527113015.db2.gz CUNVENZMBSVNNL-ZDRWFOMCSA-N 0 0 437.293 4.240 40 30 IIEBRN O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Br)cc1 ZINC000013371540 527454910 /nfs/dbraw/zinc/45/49/10/527454910.db2.gz CPZKFKXCUANVNN-ODCIPOBUSA-N 0 0 446.102 4.285 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000034714193 555507322 /nfs/dbraw/zinc/50/73/22/555507322.db2.gz ADXNIOQNGTVXAY-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN C/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009059195 555508165 /nfs/dbraw/zinc/50/81/65/555508165.db2.gz CNVFJLZCTUBRTC-CACIFTLBSA-N 0 0 435.336 4.334 40 30 IIEBRN NC(=O)COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000408528156 555725047 /nfs/dbraw/zinc/72/50/47/555725047.db2.gz CSWQTMRNFWIBQK-BNUIPMERSA-N 0 0 429.501 4.359 40 30 IIEBRN C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O ZINC000408531037 555728998 /nfs/dbraw/zinc/72/89/98/555728998.db2.gz LKWXGXOKATVZPJ-ATVHPVEESA-N 0 0 430.938 4.451 40 30 IIEBRN COc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2O)cc(I)c1O ZINC000408563597 555916907 /nfs/dbraw/zinc/91/69/07/555916907.db2.gz PIQWRLRZVDQVSF-KXXDCUPXSA-N 0 0 440.155 4.126 40 30 IIEBRN COc1cccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)c1 ZINC000408576504 555927015 /nfs/dbraw/zinc/92/70/15/555927015.db2.gz VCUICJVGVCUIAZ-UHFFFAOYSA-N 0 0 443.455 4.184 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(OC)c3)c2)SC1=S ZINC000408577176 555927530 /nfs/dbraw/zinc/92/75/30/555927530.db2.gz ROVQHQISJUQSPD-UNOMPAQXSA-N 0 0 440.546 4.100 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc(F)c1 ZINC000408702947 556107260 /nfs/dbraw/zinc/10/72/60/556107260.db2.gz WNKRKCNKKGCCCE-FQEVSTJZSA-N 0 0 442.443 4.127 40 30 IIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(OC)cc1 ZINC000408710121 556116886 /nfs/dbraw/zinc/11/68/86/556116886.db2.gz PFRUBJZNFVDJIQ-UHFFFAOYSA-N 0 0 439.556 4.040 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@H]2C(C)C)cc(OC)c1OC ZINC000036384471 556307179 /nfs/dbraw/zinc/30/71/79/556307179.db2.gz JOMAEHBZUXNYRX-VOCSSWDXSA-N 0 0 448.556 4.159 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634352 556542879 /nfs/dbraw/zinc/54/28/79/556542879.db2.gz DQYRRLPDLSVBET-KVRJHDBSSA-N 0 0 435.398 4.031 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635379 556543474 /nfs/dbraw/zinc/54/34/74/556543474.db2.gz HKNVYPKPLFSNJJ-MBNPTUNVSA-N 0 0 435.398 4.031 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224476324 556628972 /nfs/dbraw/zinc/62/89/72/556628972.db2.gz BFSSVLCMXRXZEQ-UHFFFAOYSA-N 0 0 434.561 4.302 40 30 IIEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000224737841 556644657 /nfs/dbraw/zinc/64/46/57/556644657.db2.gz QJHHBNQIMHDIIZ-UHFFFAOYSA-N 0 0 444.734 4.270 40 30 IIEBRN O=C(Nc1ccccc1)Oc1ccc(C=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017062358 556654966 /nfs/dbraw/zinc/65/49/66/556654966.db2.gz KMXDVRWIDLMBHL-KGENOOAVSA-N 0 0 425.422 4.014 40 30 IIEBRN C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000224887472 556659680 /nfs/dbraw/zinc/65/96/80/556659680.db2.gz RGALMCBWHHVKTF-UHFFFAOYSA-N 0 0 438.343 4.404 40 30 IIEBRN C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225010342 556673906 /nfs/dbraw/zinc/67/39/06/556673906.db2.gz RBOQJEXLVFDROK-UHFFFAOYSA-N 0 0 431.695 4.392 40 30 IIEBRN CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002303261 556760402 /nfs/dbraw/zinc/76/04/02/556760402.db2.gz IFSMERQLJTUMLB-MOHJPFBDSA-N 0 0 445.932 4.225 40 30 IIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 ZINC000001354863 556782010 /nfs/dbraw/zinc/78/20/10/556782010.db2.gz QSNBRZJNEHYLHX-UHFFFAOYSA-N 0 0 448.548 4.073 40 30 IIEBRN COC(=O)Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c2ccccc21 ZINC000408785396 556855848 /nfs/dbraw/zinc/85/58/48/556855848.db2.gz ZBXQMUGNFDHWCS-NVMNQCDNSA-N 0 0 425.897 4.359 40 30 IIEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC ZINC000408790991 556857271 /nfs/dbraw/zinc/85/72/71/556857271.db2.gz UZXIEEREAIWIMP-WNOSOOIWSA-N 0 0 438.549 4.129 40 30 IIEBRN O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1cccc2ccccc21 ZINC000408888584 556878770 /nfs/dbraw/zinc/87/87/70/556878770.db2.gz XNBWTWZQSOQQPC-KOEQRZSOSA-N 0 0 430.485 4.371 40 30 IIEBRN C#CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC ZINC000408931050 556894585 /nfs/dbraw/zinc/89/45/85/556894585.db2.gz GLZSNFKWNRMLGL-HZHRSRAPSA-N 0 0 429.314 4.057 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1C ZINC000409020655 556922041 /nfs/dbraw/zinc/92/20/41/556922041.db2.gz RQVDFEKFCGJEOU-QFEZKATASA-N 0 0 433.512 4.264 40 30 IIEBRN COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000409037871 556927648 /nfs/dbraw/zinc/92/76/48/556927648.db2.gz UMCCGPSFRAFVPL-UHFFFAOYSA-N 0 0 446.341 4.215 40 30 IIEBRN C=CCc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N ZINC000409038699 556928000 /nfs/dbraw/zinc/92/80/00/556928000.db2.gz QDDGOXRCXKBNJU-BKUYFWCQSA-N 0 0 447.560 4.294 40 30 IIEBRN O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000409063829 556940587 /nfs/dbraw/zinc/94/05/87/556940587.db2.gz DWIMHIRJCBFEAM-UHFFFAOYSA-N 0 0 449.528 4.155 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000409066924 556942097 /nfs/dbraw/zinc/94/20/97/556942097.db2.gz DMOKLTUQIOTHDQ-YBFXNURJSA-N 0 0 426.450 4.405 40 30 IIEBRN CCOC(=O)COc1ccc(Br)cc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000409092428 556949315 /nfs/dbraw/zinc/94/93/15/556949315.db2.gz XYXXNIDNQVCYDW-LIMNOBDPSA-N 0 0 446.223 4.251 40 30 IIEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409097587 556953468 /nfs/dbraw/zinc/95/34/68/556953468.db2.gz MRPJBTUUWREZID-YDZHTSKRSA-N 0 0 437.412 4.322 40 30 IIEBRN C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC ZINC000409125017 556964688 /nfs/dbraw/zinc/96/46/88/556964688.db2.gz IQEIRQPUPCTVBO-MHWRWJLKSA-N 0 0 442.331 4.095 40 30 IIEBRN C#CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1Cl ZINC000409133189 556968150 /nfs/dbraw/zinc/96/81/50/556968150.db2.gz MWUAGKRWLZIBNS-WJDWOHSUSA-N 0 0 431.300 4.406 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000409139855 556971661 /nfs/dbraw/zinc/97/16/61/556971661.db2.gz BTZNABKGCZDCBS-YBFXNURJSA-N 0 0 437.883 4.268 40 30 IIEBRN CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409153424 556978927 /nfs/dbraw/zinc/97/89/27/556978927.db2.gz LRUSRYUIROWZTK-XFKFKZEQSA-N 0 0 441.940 4.046 40 30 IIEBRN C=CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196461 556997394 /nfs/dbraw/zinc/99/73/94/556997394.db2.gz FTQVBYKDJKBDNM-YDZHTSKRSA-N 0 0 435.318 4.163 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CCC)C2=O)cc1I ZINC000409226735 557014447 /nfs/dbraw/zinc/01/44/47/557014447.db2.gz SCSGOVURLPMVRA-GXDHUFHOSA-N 0 0 429.279 4.302 40 30 IIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000409282143 557047491 /nfs/dbraw/zinc/04/74/91/557047491.db2.gz OVTMYDWJCOQSCT-UHFFFAOYSA-N 0 0 428.286 4.067 40 30 IIEBRN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)cc1O ZINC000409292417 557050038 /nfs/dbraw/zinc/05/00/38/557050038.db2.gz GTNAHFDIZQZPAS-UHFFFAOYSA-N 0 0 425.366 4.376 40 30 IIEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccn1 ZINC000409296289 557053140 /nfs/dbraw/zinc/05/31/40/557053140.db2.gz QIOHULYKJGVILR-UHFFFAOYSA-N 0 0 436.313 4.152 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 ZINC000409322252 557059765 /nfs/dbraw/zinc/05/97/65/557059765.db2.gz LLOVEMWPFXFEAT-UHFFFAOYSA-N 0 0 442.313 4.155 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000409327599 557062275 /nfs/dbraw/zinc/06/22/75/557062275.db2.gz LFHHAGRSMRVMSQ-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000409351532 557079121 /nfs/dbraw/zinc/07/91/21/557079121.db2.gz UYYNKROISJFYOW-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN N#Cc1ccccc1COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409355127 557081365 /nfs/dbraw/zinc/08/13/65/557081365.db2.gz BUPGRHPAUQCPGD-UHFFFAOYSA-N 0 0 430.851 4.088 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000409345927 557082216 /nfs/dbraw/zinc/08/22/16/557082216.db2.gz MSXXXWIPIQSEGR-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)SC1=S ZINC000409393116 557097268 /nfs/dbraw/zinc/09/72/68/557097268.db2.gz PBXKJVDLISGWAH-ODLFYWEKSA-N 0 0 438.530 4.456 40 30 IIEBRN COC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1Cl ZINC000409402109 557102274 /nfs/dbraw/zinc/10/22/74/557102274.db2.gz GIHFNLPWAGHKBL-UHFFFAOYSA-N 0 0 447.878 4.151 40 30 IIEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000409403231 557102768 /nfs/dbraw/zinc/10/27/68/557102768.db2.gz HFFRZBPJEGLMEU-UHFFFAOYSA-N 0 0 444.447 4.261 40 30 IIEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 ZINC000100628278 557116346 /nfs/dbraw/zinc/11/63/46/557116346.db2.gz VDKFHHPFJIMBSS-CLXZYQIKSA-N 0 0 428.514 4.416 40 30 IIEBRN C=CCSC1=NN2[C@H](c3cccc(Br)c3)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229175 557155329 /nfs/dbraw/zinc/15/53/29/557155329.db2.gz KFOVXKMICCISSS-IAGOWNOFSA-N 0 0 429.343 4.237 40 30 IIEBRN CC(C)C(=O)c1c(O)cc(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000100066671 557220877 /nfs/dbraw/zinc/22/08/77/557220877.db2.gz JUXUXBIHGDQKND-CQSZACIVSA-N 0 0 432.513 4.398 40 30 biogenic,in-vitro IIEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 ZINC000220718748 557267882 /nfs/dbraw/zinc/26/78/82/557267882.db2.gz YLEFIDJBAKIZES-LJQANCHMSA-N 0 0 436.961 4.397 40 30 IIEBRN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000000838373 557279699 /nfs/dbraw/zinc/27/96/99/557279699.db2.gz XYAHBLVGFMMMQA-UHFFFAOYSA-N 0 0 435.461 4.170 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302298 557286630 /nfs/dbraw/zinc/28/66/30/557286630.db2.gz QZXKIOKGPGJCTE-LPDJZZSPSA-N 0 0 434.627 4.382 40 30 IIEBRN N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)CC1 ZINC000222678184 557372973 /nfs/dbraw/zinc/37/29/73/557372973.db2.gz NFMDEKMUMCHSHU-UHFFFAOYSA-N 0 0 447.516 4.060 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000013845527 557391362 /nfs/dbraw/zinc/39/13/62/557391362.db2.gz ZNLBGZMCPVIISO-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014133381 557422098 /nfs/dbraw/zinc/42/20/98/557422098.db2.gz DDVPLVHLGQQLHX-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN COc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n[nH]2)cc1 ZINC000015277436 557460155 /nfs/dbraw/zinc/46/01/55/557460155.db2.gz QYUMXDBNKSBQIK-UHFFFAOYSA-N 0 0 425.539 4.023 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1F ZINC000033658040 557809533 /nfs/dbraw/zinc/80/95/33/557809533.db2.gz OBFMDMFUELRQGH-UHFFFAOYSA-N 0 0 427.461 4.218 40 30 IIEBRN Oc1csc(NN=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)n1 ZINC000059482995 557824914 /nfs/dbraw/zinc/82/49/14/557824914.db2.gz GWZYUUJDXVRUNZ-AFUMVMLFSA-N 0 0 431.517 4.398 40 30 IIEBRN Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)cc1 ZINC000059678408 557828237 /nfs/dbraw/zinc/82/82/37/557828237.db2.gz HCYJILQBZGDNBO-WJDWOHSUSA-N 0 0 448.342 4.079 40 30 IIEBRN CCOc1c(Br)cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1OC ZINC000000959410 568646189 /nfs/dbraw/zinc/64/61/89/568646189.db2.gz DZIGKQMPLYFQRH-KRWDZBQOSA-N 0 0 447.333 4.106 40 30 IIEBRN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)o1 ZINC000001067266 568788017 /nfs/dbraw/zinc/78/80/17/568788017.db2.gz ILERZLQGPFZZJG-UHFFFAOYSA-N 0 0 443.543 4.190 40 30 IIEBRN C=CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000008399286 568812685 /nfs/dbraw/zinc/81/26/85/568812685.db2.gz LLLTUTBUWUEANP-PXLXIMEGSA-N 0 0 441.487 4.244 40 30 IIEBRN C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019015576 568852836 /nfs/dbraw/zinc/85/28/36/568852836.db2.gz XTVUWVLCLLYHDH-JWQCQUIFSA-N 0 0 446.591 4.328 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019015704 568853192 /nfs/dbraw/zinc/85/31/92/568853192.db2.gz HGVPXTYBFFOBKS-CUBQBAPOSA-N 0 0 443.591 4.392 40 30 IIEBRN C=CCN1CCN(C(=O)c2csc(C)c2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019571857 568854692 /nfs/dbraw/zinc/85/46/92/568854692.db2.gz ASAGFFZFQPJMMH-QFIPXVFZSA-N 0 0 445.588 4.448 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 ZINC000218491628 568883944 /nfs/dbraw/zinc/88/39/44/568883944.db2.gz XRVZLFYDNWBMDZ-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN CCOC(=O)c1sc(N=Nc2c(C)nn(-c3ccccc3)c2N)c(C(=O)OCC)c1C ZINC000103021866 568900835 /nfs/dbraw/zinc/90/08/35/568900835.db2.gz SJXICHKEMUXOEY-SFFQLIFZSA-N 0 0 441.513 4.051 40 30 IIEBRN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@H](C)C4)o3)cc2)CC1 ZINC000036627801 569125123 /nfs/dbraw/zinc/12/51/23/569125123.db2.gz JAMVRTCBKUDYAT-HDICACEKSA-N 0 0 442.585 4.116 40 30 IIEBRN COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 ZINC000254707020 569209342 /nfs/dbraw/zinc/20/93/42/569209342.db2.gz LGVFZNPAUPYVNH-RONDTCQDSA-N 0 0 438.505 4.207 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000006234518 569218603 /nfs/dbraw/zinc/21/86/03/569218603.db2.gz ZHYIFGKGRNYRSO-QFBILLFUSA-N 0 0 428.602 4.447 40 30 IIEBRN C=CCOc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 ZINC000010364142 569223833 /nfs/dbraw/zinc/22/38/33/569223833.db2.gz LNDOCXZUSPWFLP-UHFFFAOYSA-N 0 0 436.961 4.398 40 30 IIEBRN COc1cc(C=NN2C(=S)N=NC2C)cc(Br)c1OCc1ccccc1 ZINC000008779568 569261577 /nfs/dbraw/zinc/26/15/77/569261577.db2.gz HGTCZTUFBOKPAM-KEBDBYFISA-N 0 0 433.331 4.108 40 30 IIEBRN COC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)c(C#N)c1C ZINC000057313277 569284446 /nfs/dbraw/zinc/28/44/46/569284446.db2.gz FNBQHBVTUCATAM-UHFFFAOYSA-N 0 0 437.315 4.273 40 30 IIEBRN CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccccc1C#N ZINC000409148759 569286953 /nfs/dbraw/zinc/28/69/53/569286953.db2.gz RGUHHDBYESCCFI-FYJGNVAPSA-N 0 0 438.505 4.219 40 30 IIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409172950 569287031 /nfs/dbraw/zinc/28/70/31/569287031.db2.gz NCZDZZYVHPGEQL-UDWIEESQSA-N 0 0 430.445 4.494 40 30 IIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(COc3ccccc3F)o1)CCCC2 ZINC000409385884 569287474 /nfs/dbraw/zinc/28/74/74/569287474.db2.gz NZEDGPFLOVCQLX-UHFFFAOYSA-N 0 0 444.513 4.330 40 30 IIEBRN C/C(=N\OCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc2c(c1)OCO2 ZINC000008825939 569290917 /nfs/dbraw/zinc/29/09/17/569290917.db2.gz KPMNZLRLEZRLFD-CVKSISIWSA-N 0 0 445.427 4.159 40 30 IIEBRN CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009009970 569292993 /nfs/dbraw/zinc/29/29/93/569292993.db2.gz NCSMTRKYTGZXKW-UBFVSLLYSA-N 0 0 449.466 4.489 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OCCC ZINC000261362983 569315674 /nfs/dbraw/zinc/31/56/74/569315674.db2.gz FPAXZIUVWXCQSF-QHCPKHFHSA-O 0 0 449.556 4.117 40 30 IIEBRN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(Cl)ccc1OC ZINC000019929385 569331980 /nfs/dbraw/zinc/33/19/80/569331980.db2.gz XGUMHPSYRDZFHH-UHFFFAOYSA-N 0 0 427.917 4.229 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670028 569406604 /nfs/dbraw/zinc/40/66/04/569406604.db2.gz XAYKCJONAIAFOJ-CNNODRBYSA-N 0 0 449.956 4.051 40 30 IIEBRN Cc1cccc(NC2=NC(=O)SC2=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 ZINC000028166554 569408485 /nfs/dbraw/zinc/40/84/85/569408485.db2.gz XKOFRRYFMVWUJI-XDHOZWIPSA-N 0 0 439.518 4.430 40 30 IIEBRN CCOC(=O)c1ccc(NC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)cc1 ZINC000003158239 569440993 /nfs/dbraw/zinc/44/09/93/569440993.db2.gz YNTSORAGJHFCJD-UHFFFAOYSA-N 0 0 443.218 4.133 40 30 IIEBRN CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000004237194 291384098 /nfs/dbraw/zinc/38/40/98/291384098.db2.gz QCXSSDYIBGRNSE-GHTZIAJQSA-N 0 0 441.556 4.368 40 30 biogenic,in-vitro IIEBRN C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020595607 518852936 /nfs/dbraw/zinc/85/29/36/518852936.db2.gz LGCBHVGYXKNIPB-FQEVSTJZSA-N 0 0 441.528 4.131 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015229 518866279 /nfs/dbraw/zinc/86/62/79/518866279.db2.gz MDWDKDLVXSPRKW-RUZDIDTESA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(C)c(C)c2)S1(=O)=O ZINC000020085757 518874891 /nfs/dbraw/zinc/87/48/91/518874891.db2.gz HXIVFKBUPAWWGE-UHFFFAOYSA-N 0 0 442.537 4.026 40 30 IIEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 ZINC000223571363 518929682 /nfs/dbraw/zinc/92/96/82/518929682.db2.gz AFGVGDUIUGOMSU-SANMLTNESA-N 0 0 444.531 4.146 40 30 IIEBRN CC(C)(C)c1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000035311945 519020008 /nfs/dbraw/zinc/02/00/08/519020008.db2.gz XQMFHVDKHFERLH-UHFFFAOYSA-N 0 0 430.508 4.365 40 30 IIEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cn1 ZINC000225918846 519037349 /nfs/dbraw/zinc/03/73/49/519037349.db2.gz PMQPUQCVXMZRRB-UHFFFAOYSA-N 0 0 433.302 4.099 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 ZINC000220253998 519037772 /nfs/dbraw/zinc/03/77/72/519037772.db2.gz BKDIOZSRSPZBAB-CYBMUJFWSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000225833005 519053032 /nfs/dbraw/zinc/05/30/32/519053032.db2.gz JJSWCQVPLHKIDE-PGMHBOJBSA-N 0 0 448.475 4.271 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2cccs2)c1 ZINC000022399310 519055755 /nfs/dbraw/zinc/05/57/55/519055755.db2.gz CNVUSFPWCZDETC-UHFFFAOYSA-N 0 0 446.525 4.286 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)c1 ZINC000224162031 519057081 /nfs/dbraw/zinc/05/70/81/519057081.db2.gz WXOSTEOWGMBROL-UHFFFAOYSA-N 0 0 440.496 4.468 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000036058410 519893960 /nfs/dbraw/zinc/89/39/60/519893960.db2.gz KPJUJMJZSGHQRK-PNHOKKKMSA-N 0 0 443.515 4.172 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639272 521479107 /nfs/dbraw/zinc/47/91/07/521479107.db2.gz NXSYEHUHIDJRCY-BOJWAVRLSA-N 0 0 435.398 4.031 40 30 IIEBRN CCc1ccccc1NC(=O)N1CCCN(c2nc3cc4c(cc3cc2C#N)OCO4)CC1 ZINC000035292139 521887488 /nfs/dbraw/zinc/88/74/88/521887488.db2.gz YGJQYJFLVRTWJE-UHFFFAOYSA-N 0 0 443.507 4.142 40 30 IIEBRN COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)cc1OC ZINC000013567865 522833510 /nfs/dbraw/zinc/83/35/10/522833510.db2.gz MLNVMKZBQKOWFB-HNNXBMFYSA-N 0 0 425.456 4.379 40 30 IIEBRN COC(=O)COc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000009195327 523215563 /nfs/dbraw/zinc/21/55/63/523215563.db2.gz QQRVQXSDUNMVJO-GZIVZEMBSA-N 0 0 431.703 4.331 40 30 IIEBRN COc1ccc(C(=O)C2CCN(C(=S)NCCc3ccc(OC)c(OC)c3)CC2)cc1 ZINC000013555983 523572465 /nfs/dbraw/zinc/57/24/65/523572465.db2.gz FAURVPHGHYVJGO-UHFFFAOYSA-N 0 0 442.581 4.136 40 30 IIEBRN CN(c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224270328 523644949 /nfs/dbraw/zinc/64/49/49/523644949.db2.gz CHPRFKMVEHSFES-UHFFFAOYSA-N 0 0 439.924 4.483 40 30 IIEBRN CC[C@H](C(=O)N1CCN(CC(=O)Nc2nnc(-c3ccccc3)s2)CC1)c1ccccc1 ZINC000021704418 523762066 /nfs/dbraw/zinc/76/20/66/523762066.db2.gz BOBLIINUGKTIOL-FQEVSTJZSA-N 0 0 449.580 4.131 40 30 IIEBRN Cc1cccc(C)c1-n1c2nnc(SC[C@H](C#N)CCC#N)n2c2ccccc2c1=O ZINC000012545398 524243095 /nfs/dbraw/zinc/24/30/95/524243095.db2.gz QIXUFJORLRRTNF-KRWDZBQOSA-N 0 0 428.521 4.186 40 30 IIEBRN Cc1cc(C)cc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000035311341 524435372 /nfs/dbraw/zinc/43/53/72/524435372.db2.gz IYSDGRVONKHJBQ-UHFFFAOYSA-N 0 0 433.537 4.241 40 30 IIEBRN Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)S2)c(C)c1 ZINC000032124992 525969935 /nfs/dbraw/zinc/96/99/35/525969935.db2.gz FTXZVKDAUIOGDJ-WOJGMQOQSA-N 0 0 429.523 4.188 40 30 IIEBRN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)S2)CC1 ZINC000013388773 526459809 /nfs/dbraw/zinc/45/98/09/526459809.db2.gz GDGMPCNTSPSKGE-XMHGGMMESA-N 0 0 426.929 4.102 40 30 IIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc3c4cc(F)ccc4[nH]c3n1)CCCC2 ZINC000012487776 526532763 /nfs/dbraw/zinc/53/27/63/526532763.db2.gz QZYYZGOTLPBGKG-UHFFFAOYSA-N 0 0 438.513 4.188 40 30 IIEBRN NC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(Cl)c(C(Cl)(Cl)Cl)c1 ZINC000012625330 527137422 /nfs/dbraw/zinc/13/74/22/527137422.db2.gz JYBKCOXDLXBGJK-QRVIBDJDSA-N 0 0 431.110 4.254 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1ccccc1 ZINC000017888716 527282669 /nfs/dbraw/zinc/28/26/69/527282669.db2.gz YVTMKYJETDMEKV-LPCFMYKTSA-N 0 0 429.501 4.270 40 30 IIEBRN Fc1c(F)c(-c2c(F)c(F)c(OC[C@H]3CO3)c(F)c2F)c(F)c(F)c1OC[C@H]1CO1 ZINC000001568922 555703423 /nfs/dbraw/zinc/70/34/23/555703423.db2.gz DQAMAHVRCZKTIO-PHDIDXHHSA-N 0 0 442.258 4.022 40 30 IIEBRN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000001580163 555704226 /nfs/dbraw/zinc/70/42/26/555704226.db2.gz DRSAQNVCIFAYMS-UHFFFAOYSA-N 0 0 442.262 4.239 40 30 IIEBRN Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)C(C)(C)C)cc1 ZINC000001590516 555704909 /nfs/dbraw/zinc/70/49/09/555704909.db2.gz OEBLYZFSZBMRJT-UHFFFAOYSA-N 0 0 440.583 4.077 40 30 IIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001716907 555710533 /nfs/dbraw/zinc/71/05/33/555710533.db2.gz FWXAZVOMICLQBJ-OALUTQOASA-N 0 0 445.493 4.048 40 30 IIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001716906 555710602 /nfs/dbraw/zinc/71/06/02/555710602.db2.gz FWXAZVOMICLQBJ-RBUKOAKNSA-N 0 0 445.493 4.048 40 30 IIEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cccc1OC ZINC000408535149 555749709 /nfs/dbraw/zinc/74/97/09/555749709.db2.gz UWGOOWAHFVWOMZ-UYRXBGFRSA-N 0 0 438.505 4.243 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC ZINC000408570348 555913496 /nfs/dbraw/zinc/91/34/96/555913496.db2.gz LBCMKRZFSJJMQL-OAQYLSRUSA-N 0 0 438.509 4.015 40 30 IIEBRN CC(C)Oc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408601971 555970960 /nfs/dbraw/zinc/97/09/60/555970960.db2.gz MMPSLWDHNYHSGP-XIEYBQDHSA-N 0 0 437.592 4.110 40 30 IIEBRN O=C1C(Br)=CC(=Nc2ccc(O)cc2Br)C=C1Br ZINC000004416655 555993971 /nfs/dbraw/zinc/99/39/71/555993971.db2.gz QFKYGRIMZCZPDK-UHFFFAOYSA-N 0 0 435.897 4.368 40 30 IIEBRN COc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 ZINC000408749768 556231323 /nfs/dbraw/zinc/23/13/23/556231323.db2.gz TYLYIJWREFFDGN-XNTDXEJSSA-N 0 0 436.274 4.191 40 30 IIEBRN C[C@H]1CN(Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@@H](C)C/C1=N/O ZINC000014944629 556459304 /nfs/dbraw/zinc/45/93/04/556459304.db2.gz VATANKJRNTVBNT-IIYYGPOJSA-N 0 0 435.553 4.260 40 30 IIEBRN COc1ccc(C(=O)/C=C2\C(=O)Nc3c2cc(Br)cc3Br)cc1 ZINC000015016327 556485464 /nfs/dbraw/zinc/48/54/64/556485464.db2.gz CUFGHSHAVWDQOD-JYRVWZFOSA-N 0 0 437.087 4.439 40 30 IIEBRN CC(=O)Nc1ccc(C(C)N=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000016137221 556585124 /nfs/dbraw/zinc/58/51/24/556585124.db2.gz NPYPLBZFNFHYNX-OCSSWDANSA-N 0 0 444.543 4.400 40 30 IIEBRN Cc1ccc(S(=O)(=O)NN=C2Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2)cc1 ZINC000016310395 556599318 /nfs/dbraw/zinc/59/93/18/556599318.db2.gz KLZWOHDPUWPFEK-FQEVSTJZSA-N 0 0 426.929 4.002 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481383 556630556 /nfs/dbraw/zinc/63/05/56/556630556.db2.gz XOXUYQRXLVWDNP-UHFFFAOYSA-N 0 0 432.973 4.343 40 30 IIEBRN Oc1ccc(-c2csc(NN=C3NCC(=Cc4ccc5c(c4)OCO5)S3)n2)cc1O ZINC000016958326 556650858 /nfs/dbraw/zinc/65/08/58/556650858.db2.gz UEGDLHFZAGTLQE-ACAGNQJTSA-N 0 0 440.506 4.010 40 30 IIEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224790038 556651543 /nfs/dbraw/zinc/65/15/43/556651543.db2.gz QRTJRZDTWQYUQY-UHFFFAOYSA-N 0 0 438.889 4.115 40 30 IIEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224885450 556659899 /nfs/dbraw/zinc/65/98/99/556659899.db2.gz AWSIJXDIKPMBCJ-UHFFFAOYSA-N 0 0 441.303 4.056 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411958 556692496 /nfs/dbraw/zinc/69/24/96/556692496.db2.gz FMCMPQAOCRHTEC-JOCHJYFZSA-N 0 0 439.508 4.097 40 30 IIEBRN COC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000408775033 556848439 /nfs/dbraw/zinc/84/84/39/556848439.db2.gz ZXFBYFICQZOPDZ-DHDCSXOGSA-N 0 0 437.304 4.437 40 30 IIEBRN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OCC ZINC000408841080 556867505 /nfs/dbraw/zinc/86/75/05/556867505.db2.gz HLQVJQZVPPZOOE-HSZRJFAPSA-N 0 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556883944 /nfs/dbraw/zinc/88/39/44/556883944.db2.gz KMOWLGABAUSCGZ-KGENOOAVSA-N 0 0 436.293 4.277 40 30 IIEBRN COc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c1 ZINC000408927383 556893206 /nfs/dbraw/zinc/89/32/06/556893206.db2.gz WIOKLVBIGIGOLL-HNNXBMFYSA-N 0 0 444.347 4.465 40 30 IIEBRN O=C(Cn1cc(/C=N\c2ccccc2Br)c2ccccc21)N1CCOCC1 ZINC000408960970 556900631 /nfs/dbraw/zinc/90/06/31/556900631.db2.gz KNCKVBMBBNSVJO-QRVIBDJDSA-N 0 0 426.314 4.013 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OC)c3OC)S2)cc1 ZINC000408964531 556902247 /nfs/dbraw/zinc/90/22/47/556902247.db2.gz HOVRCLXBXAYKCT-CXUHLZMHSA-N 0 0 449.326 4.367 40 30 IIEBRN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br ZINC000408965647 556902478 /nfs/dbraw/zinc/90/24/78/556902478.db2.gz WVCFYZFYGXJHTL-LDADJPATSA-N 0 0 443.322 4.361 40 30 IIEBRN CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 ZINC000408966088 556902836 /nfs/dbraw/zinc/90/28/36/556902836.db2.gz YYCDMGHKURCQMZ-QFULKBQASA-N 0 0 436.274 4.231 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC)C1=O ZINC000409007251 556916465 /nfs/dbraw/zinc/91/64/65/556916465.db2.gz OKXZOORQVLXAGW-RGEXLXHISA-N 0 0 437.517 4.255 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCC(=O)OC ZINC000409014434 556920261 /nfs/dbraw/zinc/92/02/61/556920261.db2.gz PSPICSVOOJDNNA-QCUKBLKESA-N 0 0 433.526 4.200 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCC(=O)OC ZINC000409014433 556920278 /nfs/dbraw/zinc/92/02/78/556920278.db2.gz PSPICSVOOJDNNA-CRRKTRLDSA-N 0 0 433.526 4.200 40 30 IIEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409046984 556931558 /nfs/dbraw/zinc/93/15/58/556931558.db2.gz LVWNUEWSIQBXDP-YBFXNURJSA-N 0 0 438.892 4.469 40 30 IIEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S1 ZINC000409076681 556944081 /nfs/dbraw/zinc/94/40/81/556944081.db2.gz BSMTYEUYRGNPEY-JYRVWZFOSA-N 0 0 444.336 4.350 40 30 IIEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Cl)c1O ZINC000409131890 556963422 /nfs/dbraw/zinc/96/34/22/556963422.db2.gz PIIXAUHWMRKEBH-DHDCSXOGSA-N 0 0 437.304 4.498 40 30 IIEBRN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 ZINC000409140291 556971891 /nfs/dbraw/zinc/97/18/91/556971891.db2.gz RDAGUWKBZUUIAB-HXPGNJKGSA-N 0 0 439.471 4.215 40 30 IIEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O ZINC000409142573 556975208 /nfs/dbraw/zinc/97/52/08/556975208.db2.gz KXBBPGSWPVJYNK-ATVHPVEESA-N 0 0 443.322 4.414 40 30 IIEBRN CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NCc2ccc(OC)c(OC)c2)c1C ZINC000020196221 556997116 /nfs/dbraw/zinc/99/71/16/556997116.db2.gz CEELEIOCCCABBU-JVWAILMASA-N 0 0 435.524 4.412 40 30 IIEBRN CCCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196451 556997376 /nfs/dbraw/zinc/99/73/76/556997376.db2.gz QSFDMLSLSPYYKX-YDZHTSKRSA-N 0 0 437.334 4.387 40 30 IIEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OC)c1O ZINC000409213139 557007613 /nfs/dbraw/zinc/00/76/13/557007613.db2.gz ORVABLRJNNFWCI-UNOMPAQXSA-N 0 0 438.505 4.113 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC ZINC000409214734 557009423 /nfs/dbraw/zinc/00/94/23/557009423.db2.gz TWXZRIVDFCOPMW-FFXWWKDOSA-N 0 0 434.558 4.116 40 30 IIEBRN COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c([N+](=O)[O-])cc1OC ZINC000409248284 557029262 /nfs/dbraw/zinc/02/92/62/557029262.db2.gz PCVMZVXVKSYMRZ-CAOOACKPSA-N 0 0 433.873 4.465 40 30 IIEBRN CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409250524 557030433 /nfs/dbraw/zinc/03/04/33/557030433.db2.gz QTEIDHLPZSVSIN-WKMDNZPYSA-N 0 0 428.510 4.345 40 30 IIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 ZINC000409273919 557043442 /nfs/dbraw/zinc/04/34/42/557043442.db2.gz ADXPLVYKUSFEFU-UHFFFAOYSA-N 0 0 425.286 4.067 40 30 IIEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1 ZINC000409286398 557046770 /nfs/dbraw/zinc/04/67/70/557046770.db2.gz YNHZWNPYTBWQTE-UHFFFAOYSA-N 0 0 433.508 4.268 40 30 IIEBRN COc1cc2c(cc1C=Nn1c(=O)c3ccccc3nc1-c1cc3ccccc3o1)OCO2 ZINC000409281753 557047479 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CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC ZINC000409304894 557058510 /nfs/dbraw/zinc/05/85/10/557058510.db2.gz SXSUHDOHCZYPDI-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409328127 557062306 /nfs/dbraw/zinc/06/23/06/557062306.db2.gz PGNNNUZAAXRNLV-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN C#CCOc1c(/C=C2\SC(=S)N(CCC)C2=O)cc(Br)cc1OC ZINC000409342583 557070307 /nfs/dbraw/zinc/07/03/07/557070307.db2.gz FSFRENRENNKRGW-ZROIWOOFSA-N 0 0 426.357 4.081 40 30 IIEBRN Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c(C)c1 ZINC000409370146 557089400 /nfs/dbraw/zinc/08/94/00/557089400.db2.gz LWXLKTWIPZWQOH-QRVIBDJDSA-N 0 0 431.330 4.054 40 30 IIEBRN CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000409406264 557106698 /nfs/dbraw/zinc/10/66/98/557106698.db2.gz WYHUVBMHQHULNJ-SFHVURJKSA-N 0 0 441.487 4.276 40 30 IIEBRN O=S(=O)(c1cc(/N=C/c2ccccc2O)ccc1N1CCCCC1)N1CCCCC1 ZINC000100456815 557113880 /nfs/dbraw/zinc/11/38/80/557113880.db2.gz QXDDFPKWMAYBQO-HKOYGPOVSA-N 0 0 427.570 4.308 40 30 IIEBRN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000002729995 557130238 /nfs/dbraw/zinc/13/02/38/557130238.db2.gz ODUROYGLFKHRNR-LJQANCHMSA-N 0 0 443.956 4.256 40 30 IIEBRN C=CCSC1=NN2[C@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229339 557155687 /nfs/dbraw/zinc/15/56/87/557155687.db2.gz VYADECFVXLCPNT-DLBZAZTESA-N 0 0 429.889 4.036 40 30 IIEBRN COc1cc(C=NN2C(=S)N=NC2C)ccc1OCc1ccc(Br)cc1 ZINC000008766353 557171093 /nfs/dbraw/zinc/17/10/93/557171093.db2.gz DTQLSEBTGHDFSJ-KEBDBYFISA-N 0 0 433.331 4.108 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(Cl)cc1 ZINC000040978274 557257434 /nfs/dbraw/zinc/25/74/34/557257434.db2.gz VOAOKHMCPZGOTM-UHFFFAOYSA-N 0 0 442.928 4.302 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302391 557286580 /nfs/dbraw/zinc/28/65/80/557286580.db2.gz ASNVFKUEYSOKDM-DGACYOFESA-N 0 0 442.606 4.044 40 30 IIEBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccccc1Cl ZINC000104296253 557324153 /nfs/dbraw/zinc/32/41/53/557324153.db2.gz WQJPEYCJKWZZBF-YQEDBCDYSA-N 0 0 449.854 4.447 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000033834324 557371084 /nfs/dbraw/zinc/37/10/84/557371084.db2.gz QIWZBLACHHEIOT-RWEYRTKBSA-N 0 0 445.943 4.295 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000013845736 557391340 /nfs/dbraw/zinc/39/13/40/557391340.db2.gz WXNVVJRKGDKCKH-KRWDZBQOSA-N 0 0 438.553 4.021 40 30 IIEBRN C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000013995280 557401479 /nfs/dbraw/zinc/40/14/79/557401479.db2.gz CQCUYLIKCZCZJH-ZHRRBRCNSA-N 0 0 433.533 4.365 40 30 IIEBRN C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 ZINC000013995518 557402253 /nfs/dbraw/zinc/40/22/53/557402253.db2.gz WOFFHNHEGNMCLE-ZHRRBRCNSA-N 0 0 433.533 4.365 40 30 IIEBRN CCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nc(C)nn32)cc1 ZINC000017096966 557478095 /nfs/dbraw/zinc/47/80/95/557478095.db2.gz LBORTZRLSDYINY-UUOWRZLLSA-N 0 0 430.508 4.410 40 30 IIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(OC)c3)C(C)=C2C(=O)OC)cc1OC ZINC000058884003 557814777 /nfs/dbraw/zinc/81/47/77/557814777.db2.gz SSJPDODSSMKVRJ-MOSHPQCFSA-N 0 0 435.476 4.146 40 30 IIEBRN COc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000059399036 557822608 /nfs/dbraw/zinc/82/26/08/557822608.db2.gz HCQJYWSZXWJCLL-LPYMAVHISA-N 0 0 436.380 4.177 40 30 IIEBRN Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000059484508 557825272 /nfs/dbraw/zinc/82/52/72/557825272.db2.gz HUPPOJSJQPPKAW-FGEXJBCWSA-N 0 0 427.887 4.398 40 30 IIEBRN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1Cl ZINC000059535967 557827460 /nfs/dbraw/zinc/82/74/60/557827460.db2.gz PIKLBBKYSYNDNE-ZVBGSRNCSA-N 0 0 442.766 4.247 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(C)(=O)=O 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SVQMHGWQQXJRHK-UHFFFAOYSA-N 0 0 448.928 4.063 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(F)cc2)S1(=O)=O ZINC000219187405 568884675 /nfs/dbraw/zinc/88/46/75/568884675.db2.gz ZWANXGAKTKUNPI-UHFFFAOYSA-N 0 0 448.519 4.237 40 30 IIEBRN CC[C@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000102905931 568890124 /nfs/dbraw/zinc/89/01/24/568890124.db2.gz ZJURKXGKJRGYNZ-IFMSOTMUSA-N 0 0 442.972 4.491 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000033743618 569246489 /nfs/dbraw/zinc/24/64/89/569246489.db2.gz JUBGVGOCLRRDMW-UHFFFAOYSA-N 0 0 442.516 4.230 40 30 IIEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033792648 569246975 /nfs/dbraw/zinc/24/69/75/569246975.db2.gz RRCCYTOUBPWQHH-MRXNPFEDSA-N 0 0 437.525 4.464 40 30 IIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000033887732 569247105 /nfs/dbraw/zinc/24/71/05/569247105.db2.gz VOJSCCNASUGIGA-UHFFFAOYSA-N 0 0 435.962 4.192 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000034888778 569247906 /nfs/dbraw/zinc/24/79/06/569247906.db2.gz RTWGFEJXAIMJRG-UHFFFAOYSA-N 0 0 429.571 4.156 40 30 IIEBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1 ZINC000035140553 569248392 /nfs/dbraw/zinc/24/83/92/569248392.db2.gz JMDOPGIESQQAKZ-UHFFFAOYSA-N 0 0 440.411 4.187 40 30 IIEBRN COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC#N ZINC000058607903 569249575 /nfs/dbraw/zinc/24/95/75/569249575.db2.gz XQMGJYABWBCBBM-UYRXBGFRSA-N 0 0 425.535 4.069 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 ZINC000107711382 569262420 /nfs/dbraw/zinc/26/24/20/569262420.db2.gz WOILSVATELMIIR-SSDVNMTOSA-N 0 0 436.375 4.163 40 30 IIEBRN COC(=O)c1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000057312890 569284445 /nfs/dbraw/zinc/28/44/45/569284445.db2.gz XUGBUEBNFSJRRV-UHFFFAOYSA-N 0 0 442.497 4.112 40 30 IIEBRN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(C)cc3)no2)c(C#N)c1C ZINC000408637147 569286552 /nfs/dbraw/zinc/28/65/52/569286552.db2.gz FXSOWESTRMOCSV-UHFFFAOYSA-N 0 0 442.522 4.194 40 30 IIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O ZINC000409158066 569286952 /nfs/dbraw/zinc/28/69/52/569286952.db2.gz XFNIGNDCRNBEBY-NDENLUEZSA-N 0 0 430.445 4.494 40 30 IIEBRN CCCN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)NC1=S ZINC000409084943 569286960 /nfs/dbraw/zinc/28/69/60/569286960.db2.gz YJBWZFPHQWNMDX-ZDLGFXPLSA-N 0 0 441.940 4.267 40 30 IIEBRN CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409193939 569287249 /nfs/dbraw/zinc/28/72/49/569287249.db2.gz IIBHBNYQESIERV-LZYBPNLTSA-N 0 0 446.688 4.076 40 30 IIEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670905 569402393 /nfs/dbraw/zinc/40/23/93/569402393.db2.gz ZTHQDXWOPIIDRS-DXIQSLLYSA-N 0 0 449.956 4.051 40 30 IIEBRN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC#N ZINC000003769234 569456460 /nfs/dbraw/zinc/45/64/60/569456460.db2.gz FPJUDNNTLRSKHI-XDHOZWIPSA-N 0 0 439.449 4.132 40 30 IIEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218225736 569456810 /nfs/dbraw/zinc/45/68/10/569456810.db2.gz RZZDXXQMEMTDTL-SLFFLAALSA-N 0 0 434.355 4.244 40 30 IIEBRN CCCCOc1ccc(C(=O)NC(=S)Nc2sc(C(=O)OC)c(C)c2C#N)cc1 ZINC000032115756 569460225 /nfs/dbraw/zinc/46/02/25/569460225.db2.gz RJDUSFOTCXMEKO-UHFFFAOYSA-N 0 0 431.539 4.021 40 30 IIEBRN C#CCOc1c(Br)cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1OC ZINC000408816775 569585028 /nfs/dbraw/zinc/58/50/28/569585028.db2.gz WPVRGVORJJOCGD-UHFFFAOYSA-N 0 0 434.293 4.653 40 30 IIEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1c(F)cccc1Cl ZINC000012874204 518740377 /nfs/dbraw/zinc/74/03/77/518740377.db2.gz XVPRDCHDKJMPNM-SFHVURJKSA-N 0 0 436.940 4.149 40 30 IIEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 ZINC000013567329 519081091 /nfs/dbraw/zinc/08/10/91/519081091.db2.gz DYHULSQAEVQZLV-KRWDZBQOSA-N 0 0 449.532 4.110 40 30 IIEBRN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccc(C)cc1 ZINC000032604057 519184866 /nfs/dbraw/zinc/18/48/66/519184866.db2.gz CUQVLRNIPWZIAG-UHFFFAOYSA-N 0 0 442.972 4.413 40 30 IIEBRN CCCCOc1ccc(CN=Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])cc1 ZINC000012573829 520855897 /nfs/dbraw/zinc/85/58/97/520855897.db2.gz MEGXMMZKFHFBDL-CJLVFECKSA-N 0 0 448.545 4.250 40 30 IIEBRN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673930 520921784 /nfs/dbraw/zinc/92/17/84/520921784.db2.gz UIMPIVHQLXPGTC-NRFANRHFSA-N 0 0 447.583 4.171 40 30 IIEBRN CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=N\C[C@H]1CCCO1)S3 ZINC000004858464 521308781 /nfs/dbraw/zinc/30/87/81/521308781.db2.gz MCOSBFAMNGORSC-VCFAFQNUSA-N 0 0 427.570 4.255 40 30 IIEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1O ZINC000012466452 522010116 /nfs/dbraw/zinc/01/01/16/522010116.db2.gz QLYKQFVGAXSKPX-ZBKNUEDVSA-N 0 0 425.297 4.146 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000019644086 522237787 /nfs/dbraw/zinc/23/77/87/522237787.db2.gz ZRTJEUJHCCMWOX-KIOZCILKSA-N 0 0 445.943 4.295 40 30 IIEBRN COc1cccc([C@@H](C#N)c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)c1OC ZINC000013564014 526246093 /nfs/dbraw/zinc/24/60/93/526246093.db2.gz JXVJWASBYFHYQS-LJQANCHMSA-N 0 0 442.523 4.141 40 30 IIEBRN Clc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1Cl ZINC000030295363 526973864 /nfs/dbraw/zinc/97/38/64/526973864.db2.gz UROLYHVUHRWEGV-QRVIBDJDSA-N 0 0 444.326 4.205 40 30 IIEBRN O=S(=O)(OCCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000001666424 527261488 /nfs/dbraw/zinc/26/14/88/527261488.db2.gz WBDWTRPYUQKXBD-UHFFFAOYSA-N 0 0 448.509 4.026 40 30 IIEBRN N=C(N/N=C1\c2ccccc2N(Cc2ccccc2)C1=O)SCc1ccc([N+](=O)[O-])cc1 ZINC000009059324 555508410 /nfs/dbraw/zinc/50/84/10/555508410.db2.gz JZUIKUIHJJXZRZ-NJNXFGOHSA-N 0 0 445.504 4.303 40 30 IIEBRN COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1 ZINC000002830094 555831720 /nfs/dbraw/zinc/83/17/20/555831720.db2.gz MTWKHTNDVUZGSW-AIQBXGKYSA-N 0 0 437.565 4.082 40 30 IIEBRN CC(C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000408601623 555970212 /nfs/dbraw/zinc/97/02/12/555970212.db2.gz KYFORLQGWFPMBH-KOEQRZSOSA-N 0 0 431.544 4.261 40 30 IIEBRN S=C(N/N=C/c1cccc(I)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000005048248 556029956 /nfs/dbraw/zinc/02/99/56/556029956.db2.gz SQVHGWGNQYPRNL-RGVLZGJSSA-N 0 0 439.366 4.058 40 30 IIEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 ZINC000408695498 556097879 /nfs/dbraw/zinc/09/78/79/556097879.db2.gz QUNDGSHQQZOJRF-UHFFFAOYSA-N 0 0 446.594 4.013 40 30 IIEBRN CN(C)c1nc(N=NCc2cccc(Br)c2)nc(Nc2ccc(F)cc2)n1 ZINC000408721456 556148450 /nfs/dbraw/zinc/14/84/50/556148450.db2.gz QVVJJGSPMPPMAY-SRZZPIQSSA-N 0 0 430.285 4.029 40 30 IIEBRN C=CCN1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1nnc(CC)s1 ZINC000008765860 556212293 /nfs/dbraw/zinc/21/22/93/556212293.db2.gz VOWPFJLUSOKUAR-ZTZAJZNKSA-N 0 0 427.511 4.355 40 30 IIEBRN CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000408750564 556227751 /nfs/dbraw/zinc/22/77/51/556227751.db2.gz OUANAIRYYYJVDG-WSVATBPTSA-N 0 0 444.083 4.360 40 30 IIEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504278 556538700 /nfs/dbraw/zinc/53/87/00/556538700.db2.gz GAYWLPQRQFZFML-ANUZPMASSA-N 0 0 444.578 4.271 40 30 IIEBRN COc1ccc([N+](=O)[O-])cc1N[C@@H](NOC(=O)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000015776952 556550588 /nfs/dbraw/zinc/55/05/88/556550588.db2.gz UBVUDKCJHGCATL-INIZCTEOSA-N 0 0 448.690 4.002 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2ccccc2F)cc1)S(=O)(=O)c1ccccc1 ZINC000224520972 556631801 /nfs/dbraw/zinc/63/18/01/556631801.db2.gz WAMWIZCDLAROTA-UHFFFAOYSA-N 0 0 438.524 4.133 40 30 IIEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224588011 556637011 /nfs/dbraw/zinc/63/70/11/556637011.db2.gz UJVLJIOTOPMEKF-UHFFFAOYSA-N 0 0 443.306 4.071 40 30 IIEBRN C=CCn1c2nnc(SC(=O)c3cccc(C(F)(F)F)c3)n2c2ccccc2c1=O ZINC000003404730 556645358 /nfs/dbraw/zinc/64/53/58/556645358.db2.gz LREKWLRVIOXQMK-UHFFFAOYSA-N 0 0 430.411 4.182 40 30 IIEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224807140 556654092 /nfs/dbraw/zinc/65/40/92/556654092.db2.gz GOYXPXNSJFPOQL-UHFFFAOYSA-N 0 0 426.332 4.156 40 30 IIEBRN O=c1[nH]c2cc(Cl)ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000018022906 556681554 /nfs/dbraw/zinc/68/15/54/556681554.db2.gz AMOFYCBJKJUYIT-YZMYJVHESA-N 0 0 448.866 4.267 40 30 IIEBRN C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)s1 ZINC000225497265 556682457 /nfs/dbraw/zinc/68/24/57/556682457.db2.gz FBRURKBZDORVOF-UHFFFAOYSA-N 0 0 446.579 4.178 40 30 IIEBRN COc1ccc(NC(=S)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)cc1OC ZINC000002658323 556802918 /nfs/dbraw/zinc/80/29/18/556802918.db2.gz HBZWQRFTMNXEGY-NUGSKGIGSA-N 0 0 447.410 4.227 40 30 IIEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)cc2)C1 ZINC000245229484 556809228 /nfs/dbraw/zinc/80/92/28/556809228.db2.gz YXCQVLSUABLSSZ-KZNAEPCWSA-N 0 0 442.585 4.116 40 30 IIEBRN CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1 ZINC000408874578 556875877 /nfs/dbraw/zinc/87/58/77/556875877.db2.gz CAZIWDUZECLBPI-ZMOGYAJESA-N 0 0 425.872 4.337 40 30 IIEBRN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccc(Br)cc1 ZINC000408879363 556876070 /nfs/dbraw/zinc/87/60/70/556876070.db2.gz FVLCTAGUPILRSQ-SSDVNMTOSA-N 0 0 441.241 4.418 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S ZINC000408901716 556882805 /nfs/dbraw/zinc/88/28/05/556882805.db2.gz AVRDLIYBKUEWBJ-XDHOZWIPSA-N 0 0 435.936 4.156 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C(=O)NC1=S ZINC000408902385 556885224 /nfs/dbraw/zinc/88/52/24/556885224.db2.gz IFAYGCVUZVKVMZ-OQLLNIDSSA-N 0 0 434.348 4.214 40 30 IIEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl)Nc1ccc(F)cc1 ZINC000408911965 556888628 /nfs/dbraw/zinc/88/86/28/556888628.db2.gz PDYAPIHCQXPUTJ-VROXFSQNSA-N 0 0 443.822 4.246 40 30 IIEBRN CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408930818 556894550 /nfs/dbraw/zinc/89/45/50/556894550.db2.gz CMCCBPCCHGSHEE-MFKUBSTISA-N 0 0 446.931 4.268 40 30 IIEBRN CC(=O)Nc1ccc(/N=C/c2cc(Br)c(I)o2)cc1 ZINC000408949653 556897849 /nfs/dbraw/zinc/89/78/49/556897849.db2.gz BSIZDBJWYWCZHC-FRKPEAEDSA-N 0 0 433.043 4.356 40 30 IIEBRN COC(=O)c1cccc(/N=C/c2cc(Br)c(I)o2)c1C ZINC000408950540 556898049 /nfs/dbraw/zinc/89/80/49/556898049.db2.gz GFKMXAFLTXONTM-REZTVBANSA-N 0 0 448.054 4.492 40 30 IIEBRN COC(=O)c1cccc(/N=C\c2cc(Br)c(I)o2)c1 ZINC000408955665 556899253 /nfs/dbraw/zinc/89/92/53/556899253.db2.gz YEHMOTUOJLVSRS-APSNUPSMSA-N 0 0 434.027 4.184 40 30 IIEBRN Cc1ccsc1C=NNc1nc(Nc2ccccc2F)nc(N2CCCC[C@@H]2C)n1 ZINC000408976414 556906201 /nfs/dbraw/zinc/90/62/01/556906201.db2.gz RADPOEVUIBYWSA-LUILSVGHSA-N 0 0 425.537 4.371 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OCC ZINC000408992881 556911361 /nfs/dbraw/zinc/91/13/61/556911361.db2.gz UWJJKGKDLCWEQA-UNOMPAQXSA-N 0 0 444.484 4.058 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)S2)cc1 ZINC000409001670 556914563 /nfs/dbraw/zinc/91/45/63/556914563.db2.gz QDWCUDVIZQQADT-ZHZULCJRSA-N 0 0 438.509 4.485 40 30 IIEBRN CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(Br)cc1 ZINC000409015171 556920683 /nfs/dbraw/zinc/92/06/83/556920683.db2.gz YUYNHHBZXJXWAU-QHOMEFQRSA-N 0 0 448.342 4.113 40 30 IIEBRN N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000409026432 556926216 /nfs/dbraw/zinc/92/62/16/556926216.db2.gz OSYSNGHSRWVGRH-UHFFFAOYSA-N 0 0 439.924 4.240 40 30 IIEBRN CCOc1ccc(/N=C2/S/C(=C\c3cc4c(cc3OC)OCO4)C(=O)N2CC)cc1 ZINC000409052540 556930856 /nfs/dbraw/zinc/93/08/56/556930856.db2.gz IKPFKFFKJCYBLQ-FJJGTMDKSA-N 0 0 426.494 4.447 40 30 IIEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1 ZINC000409058191 556935170 /nfs/dbraw/zinc/93/51/70/556935170.db2.gz IYBBWRJCVLZLJI-UYRXBGFRSA-N 0 0 442.924 4.052 40 30 IIEBRN CCOc1cc(Br)c(C=NN2C(=S)N=NC2c2ccccc2)cc1OC ZINC000409063734 556940665 /nfs/dbraw/zinc/94/06/65/556940665.db2.gz BSXCIUKWAYUNHN-RGVLZGJSSA-N 0 0 433.331 4.286 40 30 IIEBRN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409081868 556947668 /nfs/dbraw/zinc/94/76/68/556947668.db2.gz OQJSDWNSMPAHGN-ZHZULCJRSA-N 0 0 449.484 4.116 40 30 IIEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000409092874 556949331 /nfs/dbraw/zinc/94/93/31/556949331.db2.gz WLMNFQILTLGGJZ-FBKCMUNRSA-N 0 0 440.384 4.394 40 30 IIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(Br)cc3)NC1=O)OCO2 ZINC000409100863 556955527 /nfs/dbraw/zinc/95/55/27/556955527.db2.gz VOSDGLYEEZCDFH-CAOOACKPSA-N 0 0 447.310 4.468 40 30 IIEBRN COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000409127786 556966151 /nfs/dbraw/zinc/96/61/51/556966151.db2.gz RPAIPWVCEFYXFK-UHFFFAOYSA-N 0 0 427.460 4.123 40 30 IIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3c2cccc3CC)C1=O ZINC000409135863 556969431 /nfs/dbraw/zinc/96/94/31/556969431.db2.gz QWGFKANUILAYTD-ZHZULCJRSA-N 0 0 437.565 4.439 40 30 IIEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1 ZINC000020196230 556997179 /nfs/dbraw/zinc/99/71/79/556997179.db2.gz IDLVPBURWVHCIP-JVWAILMASA-N 0 0 435.524 4.412 40 30 IIEBRN N#Cc1ccccc1COc1c(Br)cc(C=O)cc1I ZINC000408843597 557003531 /nfs/dbraw/zinc/00/35/31/557003531.db2.gz GKQHTFGFPBUZCE-UHFFFAOYSA-N 0 0 442.050 4.317 40 30 IIEBRN Fc1cnc(N=NCc2ccc(-c3ccccc3C(F)(F)F)o2)nc1N1CCOCC1 ZINC000409211244 557005841 /nfs/dbraw/zinc/00/58/41/557005841.db2.gz MREMAAKOBWRUNQ-RAWMCFOBSA-N 0 0 435.381 4.177 40 30 IIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1Cl ZINC000409216552 557011407 /nfs/dbraw/zinc/01/14/07/557011407.db2.gz JHGMPVBAWQNBEU-WQRHYEAKSA-N 0 0 434.945 4.034 40 30 IIEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O ZINC000409225060 557013800 /nfs/dbraw/zinc/01/38/00/557013800.db2.gz JLILPUABGGVQDF-CAOOACKPSA-N 0 0 433.873 4.465 40 30 IIEBRN O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccccc1 ZINC000409255153 557034494 /nfs/dbraw/zinc/03/44/94/557034494.db2.gz ZIDWZRUKCBSAQC-UHFFFAOYSA-N 0 0 442.515 4.405 40 30 IIEBRN COc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cccc1[N+](=O)[O-] ZINC000409285303 557049369 /nfs/dbraw/zinc/04/93/69/557049369.db2.gz NFGRTADRHCWFEW-UHFFFAOYSA-N 0 0 445.273 4.081 40 30 IIEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccnc1 ZINC000409288371 557051669 /nfs/dbraw/zinc/05/16/69/557051669.db2.gz GSJKPJQNLFEVMG-UHFFFAOYSA-N 0 0 436.313 4.152 40 30 IIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 ZINC000409295812 557053198 /nfs/dbraw/zinc/05/31/98/557053198.db2.gz PGDIURCFXADNAK-UHFFFAOYSA-N 0 0 442.313 4.110 40 30 IIEBRN N#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409297714 557054693 /nfs/dbraw/zinc/05/46/93/557054693.db2.gz XEJSNFZIMXBKSS-UHFFFAOYSA-N 0 0 431.452 4.137 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C ZINC000409314215 557056576 /nfs/dbraw/zinc/05/65/76/557056576.db2.gz RYDNPAZLQOIWQI-UHFFFAOYSA-N 0 0 445.361 4.058 40 30 IIEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000409342106 557069624 /nfs/dbraw/zinc/06/96/24/557069624.db2.gz BMVHKGBBWUKAFF-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409348280 557076276 /nfs/dbraw/zinc/07/62/76/557076276.db2.gz RZGXWMKJHMJCOC-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN Cc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)c(Cl)c1 ZINC000409356721 557084190 /nfs/dbraw/zinc/08/41/90/557084190.db2.gz NQULWGYGQMCRDE-BOPFTXTBSA-N 0 0 443.937 4.097 40 30 IIEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Cl)Nc1ccccc1F ZINC000409369997 557089092 /nfs/dbraw/zinc/08/90/92/557089092.db2.gz IZMPTSUQYVZVIU-YSURURNPSA-N 0 0 443.822 4.246 40 30 IIEBRN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c(C)c1 ZINC000409370773 557089269 /nfs/dbraw/zinc/08/92/69/557089269.db2.gz UEIHHSNLXWUHOU-MTJSOVHGSA-N 0 0 444.516 4.457 40 30 IIEBRN N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000216475601 557147298 /nfs/dbraw/zinc/14/72/98/557147298.db2.gz JGQIVNVZNZFZTC-UHFFFAOYSA-N 0 0 425.897 4.459 40 30 IIEBRN C=CCSC1=NN2[C@@H](c3cccc(Br)c3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229176 557155353 /nfs/dbraw/zinc/15/53/53/557155353.db2.gz KFOVXKMICCISSS-IRXDYDNUSA-N 0 0 429.343 4.237 40 30 IIEBRN C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1O ZINC000106722144 557159210 /nfs/dbraw/zinc/15/92/10/557159210.db2.gz FVRLICCIPKCKEY-WQRHYEAKSA-N 0 0 426.450 4.274 40 30 IIEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000223204851 557203398 /nfs/dbraw/zinc/20/33/98/557203398.db2.gz FDIURSUKHLFTPA-VWLOTQADSA-N 0 0 430.523 4.311 40 30 IIEBRN O=[N+]([O-])c1ccc(COc2cccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 ZINC000112254387 557238570 /nfs/dbraw/zinc/23/85/70/557238570.db2.gz VXNXDQJGNBCWCT-CIAFOILYSA-N 0 0 437.368 4.436 40 30 IIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000033936466 557380973 /nfs/dbraw/zinc/38/09/73/557380973.db2.gz QHGBBFNGJGFCPT-MGZSFGTLSA-N 0 0 449.906 4.045 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000013845574 557391355 /nfs/dbraw/zinc/39/13/55/557391355.db2.gz IARCOJORYFCZCZ-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 ZINC000223968041 557394921 /nfs/dbraw/zinc/39/49/21/557394921.db2.gz QHAHMLNWVOEZMA-UHFFFAOYSA-N 0 0 426.469 4.444 40 30 IIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)c2c1 ZINC000015920345 557466657 /nfs/dbraw/zinc/46/66/57/557466657.db2.gz GEPGHBFQTCKFEP-NRFANRHFSA-N 0 0 432.432 4.184 40 30 IIEBRN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC ZINC000020059109 557514991 /nfs/dbraw/zinc/51/49/91/557514991.db2.gz RMMXHLONTJJVIG-CMJOXMDJSA-N 0 0 447.535 4.260 40 30 IIEBRN C[C@H](NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1 ZINC000028215639 557661032 /nfs/dbraw/zinc/66/10/32/557661032.db2.gz PCNOBOUVRATYCB-LEBHPONQSA-N 0 0 432.549 4.263 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000225982734 557798925 /nfs/dbraw/zinc/79/89/25/557798925.db2.gz QFEUQTAKHFRGPY-UHFFFAOYSA-N 0 0 433.533 4.067 40 30 IIEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000059176618 557817555 /nfs/dbraw/zinc/81/75/55/557817555.db2.gz URQKZSKUWZBQGP-UHFFFAOYSA-N 0 0 429.571 4.156 40 30 IIEBRN COC(=O)c1cc(/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1Cl ZINC000059302832 557822201 /nfs/dbraw/zinc/82/22/01/557822201.db2.gz WNEQLBFLEHOHJT-KEBDBYFISA-N 0 0 427.682 4.069 40 30 IIEBRN COc1ccc2nc(NC(=N)N3C(=O)CS/C3=N\c3ccc(Cl)cc3)nc(C)c2c1 ZINC000253495673 568642842 /nfs/dbraw/zinc/64/28/42/568642842.db2.gz NFJLQCHUZQATMP-GFMRDNFCSA-N 0 0 440.916 4.210 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 ZINC000220198743 568795400 /nfs/dbraw/zinc/79/54/00/568795400.db2.gz QKOLLYFQEQKWIX-AWEZNQCLSA-N 0 0 442.459 4.063 40 30 IIEBRN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)c2ccccc2OC)C1=O ZINC000010157831 568819857 /nfs/dbraw/zinc/81/98/57/568819857.db2.gz MDUAHHJPCVFFFB-SANMLTNESA-N 0 0 426.472 4.258 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000218525877 568883969 /nfs/dbraw/zinc/88/39/69/568883969.db2.gz VVWQFLDIOQTUMC-UHFFFAOYSA-N 0 0 434.945 4.332 40 30 IIEBRN CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2cc(OC)ccc2O)c1 ZINC000102934195 568890685 /nfs/dbraw/zinc/89/06/85/568890685.db2.gz STNPWEKYAQISNU-JJIBRWJFSA-N 0 0 445.585 4.172 40 30 IIEBRN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000000714656 569212215 /nfs/dbraw/zinc/21/22/15/569212215.db2.gz KXOBANMOYCHJPB-OAQYLSRUSA-N 0 0 447.535 4.071 40 30 IIEBRN COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC ZINC000008811347 569219137 /nfs/dbraw/zinc/21/91/37/569219137.db2.gz USINHEPUGIYERI-DJKKODMXSA-N 0 0 430.673 4.086 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2ccccc2o1 ZINC000033728658 569246176 /nfs/dbraw/zinc/24/61/76/569246176.db2.gz KZYKEXUMDONAIQ-UHFFFAOYSA-N 0 0 448.504 4.395 40 30 IIEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3I)S2)cc1 ZINC000108081908 569262375 /nfs/dbraw/zinc/26/23/75/569262375.db2.gz JFMQHMDOGWYSIE-GDNBJRDFSA-N 0 0 436.274 4.191 40 30 IIEBRN CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)N(C)C1=S ZINC000409049714 569286785 /nfs/dbraw/zinc/28/67/85/569286785.db2.gz ZRXACXCUTCFUDP-ZDLGFXPLSA-N 0 0 441.940 4.219 40 30 IIEBRN COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409232521 569287304 /nfs/dbraw/zinc/28/73/04/569287304.db2.gz QOQLVOFLXPWTBY-FYJGNVAPSA-N 0 0 438.505 4.219 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C)s1 ZINC000261362276 569315651 /nfs/dbraw/zinc/31/56/51/569315651.db2.gz CPBFTZPABZRTKL-HXUWFJFHSA-O 0 0 425.559 4.088 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669892 569406544 /nfs/dbraw/zinc/40/65/44/569406544.db2.gz GXZVGRWITQNYCC-CNNODRBYSA-N 0 0 449.956 4.051 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCCSC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000224471638 518778611 /nfs/dbraw/zinc/77/86/11/518778611.db2.gz FEMKZSYDVPPSCD-UHFFFAOYSA-N 0 0 446.638 4.325 40 30 IIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N/c1cccc(OC)c1 ZINC000101613732 518846281 /nfs/dbraw/zinc/84/62/81/518846281.db2.gz AEGRPWDMFGCMBP-XUKXGFMLSA-N 0 0 439.537 4.240 40 30 IIEBRN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002729887 518852311 /nfs/dbraw/zinc/85/23/11/518852311.db2.gz RFSQVBXPOYVFEH-IBGZPJMESA-N 0 0 443.956 4.256 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000072391047 518865133 /nfs/dbraw/zinc/86/51/33/518865133.db2.gz XXTSJAJGSWJZNU-RUZDIDTESA-N 0 0 439.559 4.386 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(C)cc2C)S1(=O)=O ZINC000020085749 518874115 /nfs/dbraw/zinc/87/41/15/518874115.db2.gz MDLGFNHMDJETAC-UHFFFAOYSA-N 0 0 442.537 4.026 40 30 IIEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000223558243 518928985 /nfs/dbraw/zinc/92/89/85/518928985.db2.gz LJHQOXUZWPTJMS-SANMLTNESA-N 0 0 428.532 4.310 40 30 IIEBRN C=CCn1c2nn(CN(Cc3cccc(F)c3)C3CC3)c(=S)n2c2ccccc2c1=O ZINC000048365743 519273439 /nfs/dbraw/zinc/27/34/39/519273439.db2.gz ZFCCWVRATIWLSL-UHFFFAOYSA-N 0 0 435.528 4.127 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000035401892 519893908 /nfs/dbraw/zinc/89/39/08/519893908.db2.gz XTCPQGMXPXEZJO-UAOJZALGSA-N 0 0 443.515 4.172 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000035401888 519893997 /nfs/dbraw/zinc/89/39/97/519893997.db2.gz XTCPQGMXPXEZJO-VOBQZIQPSA-N 0 0 443.515 4.172 40 30 IIEBRN CC[C@@H](C(=O)N1CCN(CC(=O)Nc2nnc(-c3ccccc3)s2)CC1)c1ccccc1 ZINC000021704415 521816912 /nfs/dbraw/zinc/81/69/12/521816912.db2.gz BOBLIINUGKTIOL-HXUWFJFHSA-N 0 0 449.580 4.131 40 30 IIEBRN COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)cc1OC ZINC000013567866 522834882 /nfs/dbraw/zinc/83/48/82/522834882.db2.gz MLNVMKZBQKOWFB-OAHLLOKOSA-N 0 0 425.456 4.379 40 30 IIEBRN COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091548 524533684 /nfs/dbraw/zinc/53/36/84/524533684.db2.gz KYIGIDXADYNZPZ-OAQYLSRUSA-N 0 0 430.416 4.386 40 30 IIEBRN Cc1ccc(S(=O)(=O)OC[C@@H](COC(=O)c2ccccc2)OCc2ccccc2)cc1 ZINC000016310707 525621673 /nfs/dbraw/zinc/62/16/73/525621673.db2.gz PXMMPVOAHGXZSG-JOCHJYFZSA-N 0 0 440.517 4.143 40 30 IIEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cccc(Br)c2)C1 ZINC000022608202 526209564 /nfs/dbraw/zinc/20/95/64/526209564.db2.gz DJXXIHCHLWQAAO-RTHLEPHNSA-N 0 0 427.224 4.327 40 30 IIEBRN O=C(Oc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000001439222 526447559 /nfs/dbraw/zinc/44/75/59/526447559.db2.gz CWXMVBULOQBCSW-KOEQRZSOSA-N 0 0 431.448 4.401 40 30 IIEBRN O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCS/C1=N\c1ccccc1Cl ZINC000012891620 526695983 /nfs/dbraw/zinc/69/59/83/526695983.db2.gz GDJHBBVTHCYEMX-LNVKXUELSA-N 0 0 427.913 4.260 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1 ZINC000408575007 555925707 /nfs/dbraw/zinc/92/57/07/555925707.db2.gz VJSLDUHLRYWLJG-IBGZPJMESA-N 0 0 428.901 4.351 40 30 IIEBRN C=CCOc1c(I)cc(/C=N\OCc2ccccc2C#N)cc1OC ZINC000408590712 555951550 /nfs/dbraw/zinc/95/15/50/555951550.db2.gz HQHKSTNOPGHWDP-UUYOSTAYSA-N 0 0 448.260 4.287 40 30 IIEBRN C=CCSc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1 ZINC000004265475 555980355 /nfs/dbraw/zinc/98/03/55/555980355.db2.gz SRWXMPHNDYICSQ-PXLXIMEGSA-N 0 0 426.567 4.080 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702908 556107098 /nfs/dbraw/zinc/10/70/98/556107098.db2.gz VDUCDLHMRXDTKK-RLMNYEENSA-N 0 0 435.520 4.488 40 30 IIEBRN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408731592 556187636 /nfs/dbraw/zinc/18/76/36/556187636.db2.gz NUNVTOGUQGYNJV-JEZXTIQISA-N 0 0 428.875 4.351 40 30 IIEBRN CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)c1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000008777377 556214383 /nfs/dbraw/zinc/21/43/83/556214383.db2.gz PUZCPBKGDJIDRS-XDQFEMHDSA-N 0 0 432.549 4.306 40 30 IIEBRN C=CCN(c1ccc(C(=O)NCCCOC2CCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224378161 556621688 /nfs/dbraw/zinc/62/16/88/556621688.db2.gz OJSWSQPQMPMVNA-UHFFFAOYSA-N 0 0 442.581 4.147 40 30 IIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3C)C2=S)cc1 ZINC000016973738 556651729 /nfs/dbraw/zinc/65/17/29/556651729.db2.gz OEGNIRBJYFDRHK-YYADALCUSA-N 0 0 444.516 4.136 40 30 IIEBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccccc1Cl ZINC000017215323 556673467 /nfs/dbraw/zinc/67/34/67/556673467.db2.gz WQJPEYCJKWZZBF-GGMSWHNTSA-N 0 0 449.854 4.447 40 30 IIEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225083621 556678094 /nfs/dbraw/zinc/67/80/94/556678094.db2.gz SMLBCQPDKNPVPX-UHFFFAOYSA-N 0 0 425.304 4.355 40 30 IIEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cn1 ZINC000225917806 556683138 /nfs/dbraw/zinc/68/31/38/556683138.db2.gz JILHGQJLQGRPNL-UHFFFAOYSA-N 0 0 444.356 4.032 40 30 IIEBRN C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2)c2ccccc12 ZINC000225924347 556683417 /nfs/dbraw/zinc/68/34/17/556683417.db2.gz NGIANILVNJRLJJ-UHFFFAOYSA-N 0 0 438.549 4.241 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000170072040 556691428 /nfs/dbraw/zinc/69/14/28/556691428.db2.gz VOOWTEBJVJVUBL-HXUWFJFHSA-N 0 0 442.443 4.127 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(F)cc2)c1 ZINC000170064991 556691481 /nfs/dbraw/zinc/69/14/81/556691481.db2.gz ZMKZEHDTFJBQMD-OAQYLSRUSA-N 0 0 427.472 4.228 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1F ZINC000170072044 556691591 /nfs/dbraw/zinc/69/15/91/556691591.db2.gz BIGOEKHQDHUDSX-HXUWFJFHSA-N 0 0 442.443 4.127 40 30 IIEBRN CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000000915963 556746646 /nfs/dbraw/zinc/74/66/46/556746646.db2.gz OMEGFTPABFSALI-UHFFFAOYSA-N 0 0 441.582 4.466 40 30 IIEBRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000101190495 556757949 /nfs/dbraw/zinc/75/79/49/556757949.db2.gz WNFITYMNYKCNAY-HJOGWXRNSA-N 0 0 439.471 4.008 40 30 IIEBRN C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000014943646 556802363 /nfs/dbraw/zinc/80/23/63/556802363.db2.gz NNUOCHAVVLWNGS-HXUWFJFHSA-N 0 0 441.528 4.131 40 30 IIEBRN C#CCOc1ccc2ccccc2c1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC ZINC000408820383 556865951 /nfs/dbraw/zinc/86/59/51/556865951.db2.gz XMEQCEHZUHOHPO-UHFFFAOYSA-N 0 0 433.504 4.213 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 ZINC000222508034 556876880 /nfs/dbraw/zinc/87/68/80/556876880.db2.gz KMTSFSFHSXFDKE-LJQANCHMSA-N 0 0 440.924 4.227 40 30 IIEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1I ZINC000408901826 556882774 /nfs/dbraw/zinc/88/27/74/556882774.db2.gz HNFIIPYXPNIVLI-SFQUDFHCSA-N 0 0 442.256 4.109 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C(=O)NC1=S ZINC000408902208 556884948 /nfs/dbraw/zinc/88/49/48/556884948.db2.gz LXOADEDFDVYVKB-RCCKNPSSSA-N 0 0 428.513 4.232 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(Br)o2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408914804 556889840 /nfs/dbraw/zinc/88/98/40/556889840.db2.gz XVOCKRHVDWHIAA-SQTQCTRYSA-N 0 0 435.299 4.453 40 30 IIEBRN Cc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c1O ZINC000408927476 556893157 /nfs/dbraw/zinc/89/31/57/556893157.db2.gz XABKJYRBKREHKQ-HNNXBMFYSA-N 0 0 444.347 4.470 40 30 IIEBRN C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N1C ZINC000408929954 556894116 /nfs/dbraw/zinc/89/41/16/556894116.db2.gz QBSXYXZKAVYPGW-DZHGSHHNSA-N 0 0 442.338 4.432 40 30 IIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1 ZINC000408955689 556899289 /nfs/dbraw/zinc/89/92/89/556899289.db2.gz YNOGIFJCJMWDQY-RQZCQDPDSA-N 0 0 449.326 4.454 40 30 IIEBRN COc1cc(CN=Nc2nc(C)c(C)s2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408958404 556900466 /nfs/dbraw/zinc/90/04/66/556900466.db2.gz YNYARFYUQJNWCS-CIAFOILYSA-N 0 0 431.539 4.291 40 30 IIEBRN C=CCc1cc(/C=C2\NC(=S)N(CC)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000409005844 556915846 /nfs/dbraw/zinc/91/58/46/556915846.db2.gz GQSTVCMCZPAUAS-BKUYFWCQSA-N 0 0 447.560 4.342 40 30 IIEBRN COCCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409035042 556928197 /nfs/dbraw/zinc/92/81/97/556928197.db2.gz ISFYBQQJACLJAX-UHFFFAOYSA-N 0 0 440.496 4.053 40 30 IIEBRN COc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409039575 556928206 /nfs/dbraw/zinc/92/82/06/556928206.db2.gz RJWIXMFFGILSOW-SQFVCTCFSA-N 0 0 427.114 4.180 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O ZINC000409076305 556944038 /nfs/dbraw/zinc/94/40/38/556944038.db2.gz AOAQTJUPXDDGCJ-RGEXLXHISA-N 0 0 437.517 4.223 40 30 IIEBRN Cc1cccc(NC(=O)Cn2cc(CN=Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1 ZINC000409070598 556945062 /nfs/dbraw/zinc/94/50/62/556945062.db2.gz CMWAKTOGVYPVAO-DHRITJCHSA-N 0 0 428.452 4.338 40 30 IIEBRN COCc1cc(C)nc(N=NCc2cccc(Oc3nc(Cl)ncc3F)c2)c1C#N ZINC000409072684 556946265 /nfs/dbraw/zinc/94/62/65/556946265.db2.gz RTKGADNGEWCALY-YCPBAFNGSA-N 0 0 426.839 4.229 40 30 IIEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1Cl ZINC000409082633 556947945 /nfs/dbraw/zinc/94/79/45/556947945.db2.gz QKTYTZCSALTJGS-ZENNRRHLSA-N 0 0 428.362 4.386 40 30 IIEBRN C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC ZINC000409088045 556950889 /nfs/dbraw/zinc/95/08/89/556950889.db2.gz VUUIKUUFWMYBBE-ATTDUZETSA-N 0 0 425.959 4.294 40 30 IIEBRN O=C1ON=C(c2ccccc2)/C1=C/c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000409091381 556951906 /nfs/dbraw/zinc/95/19/06/556951906.db2.gz PYYVPXDOMPTONL-XSFVSMFZSA-N 0 0 439.876 4.452 40 30 IIEBRN CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 ZINC000409124534 556964445 /nfs/dbraw/zinc/96/44/45/556964445.db2.gz ICECVCCCPLAQTA-UHFFFAOYSA-N 0 0 441.487 4.459 40 30 IIEBRN COc1ccc(C[C@@H]2S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 ZINC000409144603 556976275 /nfs/dbraw/zinc/97/62/75/556976275.db2.gz KYZXNPTUXKFQRJ-JLUOLNIDSA-N 0 0 435.343 4.270 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OCC)c1OC ZINC000409199413 556998829 /nfs/dbraw/zinc/99/88/29/556998829.db2.gz CMTGRYZJCMGFHG-WOJGMQOQSA-N 0 0 433.526 4.058 40 30 IIEBRN C=CCc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O ZINC000409203509 557002395 /nfs/dbraw/zinc/00/23/95/557002395.db2.gz YKWSIKBDVQPLHG-NVMNQCDNSA-N 0 0 427.503 4.264 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1OCC ZINC000409209576 557003888 /nfs/dbraw/zinc/00/38/88/557003888.db2.gz CNXKJQNGFSMBAD-HKWRFOASSA-N 0 0 446.569 4.335 40 30 IIEBRN Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1/C=N\O ZINC000409265755 557039124 /nfs/dbraw/zinc/03/91/24/557039124.db2.gz OPVWPXJJEGDMFD-UWVJOHFNSA-N 0 0 442.107 4.346 40 30 IIEBRN CC(=O)Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409279868 557046023 /nfs/dbraw/zinc/04/60/23/557046023.db2.gz AAMTYNYWFDJXBR-UHFFFAOYSA-N 0 0 428.286 4.090 40 30 IIEBRN C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O ZINC000409286763 557051012 /nfs/dbraw/zinc/05/10/12/557051012.db2.gz QQJIZHSGWLLMFG-UHFFFAOYSA-N 0 0 442.313 4.046 40 30 IIEBRN C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409288779 557051716 /nfs/dbraw/zinc/05/17/16/557051716.db2.gz JGAJMQCPMVMSBV-UHFFFAOYSA-N 0 0 430.464 4.247 40 30 IIEBRN COC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409289857 557052055 /nfs/dbraw/zinc/05/20/55/557052055.db2.gz ILGFOWPVQNAAMO-KRWDZBQOSA-N 0 0 433.508 4.267 40 30 IIEBRN CC(=O)Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1 ZINC000409301307 557055613 /nfs/dbraw/zinc/05/56/13/557055613.db2.gz APZSYYSYUPENTQ-UHFFFAOYSA-N 0 0 428.286 4.090 40 30 IIEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409304291 557056339 /nfs/dbraw/zinc/05/63/39/557056339.db2.gz KVXWPEJXDYNPNZ-UHFFFAOYSA-N 0 0 445.273 4.081 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 ZINC000409310881 557057522 /nfs/dbraw/zinc/05/75/22/557057522.db2.gz XCTIZBAIHHXYMQ-UHFFFAOYSA-N 0 0 428.286 4.031 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000409312160 557057955 /nfs/dbraw/zinc/05/79/55/557057955.db2.gz DLJHNAQYFAKUOB-GFCCVEGCSA-N 0 0 428.286 4.283 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)SC1=S ZINC000409343154 557070478 /nfs/dbraw/zinc/07/04/78/557070478.db2.gz GEVBTOMDQYJYFG-YBEGLDIGSA-N 0 0 429.479 4.178 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000409350783 557078509 /nfs/dbraw/zinc/07/85/09/557078509.db2.gz ZAIXRXPPNATBQM-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409351266 557079077 /nfs/dbraw/zinc/07/90/77/557079077.db2.gz SVODUSVQVBSASE-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN O=C(COc1ccc(/C=N/c2cccc(Cl)c2)cc1Br)N1CCOCC1 ZINC000409378306 557093669 /nfs/dbraw/zinc/09/36/69/557093669.db2.gz NPINXIPJUPKQET-WSDLNYQXSA-N 0 0 437.721 4.091 40 30 IIEBRN Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1C ZINC000409379395 557094326 /nfs/dbraw/zinc/09/43/26/557094326.db2.gz WRNRKIUOQUIAKO-YDZHTSKRSA-N 0 0 431.330 4.054 40 30 IIEBRN CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc(OC)cc2)ccc1N1CCCCC1 ZINC000100191409 557111594 /nfs/dbraw/zinc/11/15/94/557111594.db2.gz YKIWWTQXXOSZDF-HKOYGPOVSA-N 0 0 429.586 4.467 40 30 IIEBRN CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000003190520 557136977 /nfs/dbraw/zinc/13/69/77/557136977.db2.gz HKJWKWJZMPINAA-QDBPJBAASA-N 0 0 437.495 4.225 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 ZINC000022011966 557171714 /nfs/dbraw/zinc/17/17/14/557171714.db2.gz XANOFUHXNSVXIS-UHFFFAOYSA-N 0 0 439.497 4.087 40 30 IIEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000223558186 557236586 /nfs/dbraw/zinc/23/65/86/557236586.db2.gz LJHQOXUZWPTJMS-AREMUKBSSA-N 0 0 428.532 4.310 40 30 IIEBRN CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(Br)c1O ZINC000057622035 557255649 /nfs/dbraw/zinc/25/56/49/557255649.db2.gz RANVVZVVFBBCGF-FOKLQQMPSA-N 0 0 439.265 4.337 40 30 IIEBRN Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000100372134 557259240 /nfs/dbraw/zinc/25/92/40/557259240.db2.gz MJSSZPGVSZELAS-MSXFZWOLSA-N 0 0 433.390 4.344 40 30 IIEBRN O=C(/C=C1\C(=O)C=C(c2ccccc2)NN1C(=O)c1ccccc1O)c1ccc(Cl)cc1 ZINC000100932868 557278854 /nfs/dbraw/zinc/27/88/54/557278854.db2.gz LRFQIUATSKNMKK-RCCKNPSSSA-N 0 0 444.874 4.383 40 30 IIEBRN C=CCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 ZINC000013584321 557349528 /nfs/dbraw/zinc/34/95/28/557349528.db2.gz PMYXSZDLNDFTKU-UHFFFAOYSA-N 0 0 434.970 4.437 40 30 IIEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014117877 557420697 /nfs/dbraw/zinc/42/06/97/557420697.db2.gz MMYVBUPFHCVMRX-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063804 557496335 /nfs/dbraw/zinc/49/63/35/557496335.db2.gz GWTGQESAGOHKST-UHFFFAOYSA-N 0 0 448.477 4.294 40 30 IIEBRN CN(c1ccc(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000225979318 557798728 /nfs/dbraw/zinc/79/87/28/557798728.db2.gz HJNLFMWSOHWOFI-UHFFFAOYSA-N 0 0 445.544 4.248 40 30 IIEBRN CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S ZINC000059182278 568781261 /nfs/dbraw/zinc/78/12/61/568781261.db2.gz GNFPDZPHROPTJM-MHWRWJLKSA-N 0 0 438.578 4.393 40 30 IIEBRN C=CCN1C(=S)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000001441712 568833843 /nfs/dbraw/zinc/83/38/43/568833843.db2.gz BQYJIUKJPVUKKB-IBGZPJMESA-N 0 0 443.956 4.256 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCC2)C1 ZINC000019015739 568852751 /nfs/dbraw/zinc/85/27/51/568852751.db2.gz ZYZXCOBGLRJLQG-HHHXNRCGSA-N 0 0 431.580 4.392 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015566 568852784 /nfs/dbraw/zinc/85/27/84/568852784.db2.gz YJCNSZVXMGCLSC-QFIPXVFZSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015217 568852979 /nfs/dbraw/zinc/85/29/79/568852979.db2.gz FBKBKKWJYCSDCT-AREMUKBSSA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015527 568853181 /nfs/dbraw/zinc/85/31/81/568853181.db2.gz UOAGFJBXGIWXMP-SANMLTNESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015413 568853361 /nfs/dbraw/zinc/85/33/61/568853361.db2.gz PAXRTGFYYBGQAG-IZZNHLLZSA-N 0 0 446.591 4.328 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 ZINC000019861076 568855331 /nfs/dbraw/zinc/85/53/31/568855331.db2.gz HUPJXXWSSMFARX-GOSISDBHSA-N 0 0 448.972 4.085 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 ZINC000019860512 568855333 /nfs/dbraw/zinc/85/53/33/568855333.db2.gz OIDSNTCGGAHWOM-GOSISDBHSA-N 0 0 448.972 4.085 40 30 IIEBRN CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000102927123 568890498 /nfs/dbraw/zinc/89/04/98/568890498.db2.gz DPYUIGKLKRUHRB-WNAAXNPUSA-N 0 0 428.444 4.199 40 30 IIEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000027345125 568894921 /nfs/dbraw/zinc/89/49/21/568894921.db2.gz VIHXKQKFLNBUIN-DEOSSOPVSA-N 0 0 443.499 4.145 40 30 IIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cc2ccccc2o1 ZINC000034859585 568896342 /nfs/dbraw/zinc/89/63/42/568896342.db2.gz ZZMKGAJVVHKAFO-STZFKDTASA-N 0 0 430.486 4.208 40 30 IIEBRN Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(C#N)cc1F ZINC000017097460 569172385 /nfs/dbraw/zinc/17/23/85/569172385.db2.gz CHBHWKKYFDTAFM-UHFFFAOYSA-N 0 0 431.452 4.336 40 30 IIEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000015225281 569261659 /nfs/dbraw/zinc/26/16/59/569261659.db2.gz YLTLBDFNYRRFJX-UFFVCSGVSA-N 0 0 435.322 4.492 40 30 IIEBRN N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)o1 ZINC000409180834 569287029 /nfs/dbraw/zinc/28/70/29/569287029.db2.gz SKLRKTNDOOYVSC-XDHOZWIPSA-N 0 0 431.498 4.364 40 30 IIEBRN CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000409201357 569287220 /nfs/dbraw/zinc/28/72/20/569287220.db2.gz LVQLXPXUDWTGMU-BKUYFWCQSA-N 0 0 449.532 4.042 40 30 IIEBRN C=CCOc1ccc([C@H]2N(C(=O)CCC)c3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc1 ZINC000261364590 569315736 /nfs/dbraw/zinc/31/57/36/569315736.db2.gz MLAGOCJDZCGQHA-QHCPKHFHSA-O 0 0 449.556 4.117 40 30 IIEBRN N#Cc1c(F)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NC2CC2)n1 ZINC000329066012 569322941 /nfs/dbraw/zinc/32/29/41/569322941.db2.gz XWHQOTSDGUYMOY-UHFFFAOYSA-N 0 0 429.377 4.215 40 30 IIEBRN Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670877 569402337 /nfs/dbraw/zinc/40/23/37/569402337.db2.gz ZTHQDXWOPIIDRS-JQVVWYNYSA-N 0 0 449.956 4.051 40 30 IIEBRN Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670935 569402358 /nfs/dbraw/zinc/40/23/58/569402358.db2.gz ZTHQDXWOPIIDRS-IPJJNNNSSA-N 0 0 449.956 4.051 40 30 IIEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242649290 569462038 /nfs/dbraw/zinc/46/20/38/569462038.db2.gz RZZDXXQMEMTDTL-VAMGGRTRSA-N 0 0 434.355 4.244 40 30 IIEBRN CC(=O)Nc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCO)n2)cc1 ZINC000328980028 569583567 /nfs/dbraw/zinc/58/35/67/569583567.db2.gz GKRUNPHZYOGRGX-UHFFFAOYSA-N 0 0 447.417 4.798 40 30 IIEBRN CC1=C[C@@H](CNC(=O)c2ccco2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882057 291380847 /nfs/dbraw/zinc/38/08/47/291380847.db2.gz UWXZETSCHBCCNF-VABKMULXSA-N 0 0 433.552 4.442 40 30 biogenic,in-vitro IIEBRN C=CCN(Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccccc1 ZINC000224470372 518776130 /nfs/dbraw/zinc/77/61/30/518776130.db2.gz JKIRSRXUFIYOPF-UHFFFAOYSA-N 0 0 446.572 4.262 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000072391028 518864167 /nfs/dbraw/zinc/86/41/67/518864167.db2.gz DIMNYXQWMUHQHA-XMMPIXPASA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)cc(OC)c1OC ZINC000020633247 518973770 /nfs/dbraw/zinc/97/37/70/518973770.db2.gz AGXCJDCVDSHFSE-OAQYLSRUSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc1 ZINC000041107922 519145689 /nfs/dbraw/zinc/14/56/89/519145689.db2.gz OTNQLBGKKCXZBP-ANDFITQPSA-N 0 0 432.505 4.122 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316615 519844275 /nfs/dbraw/zinc/84/42/75/519844275.db2.gz UQFXTULWFMQZHC-ANUZPMASSA-N 0 0 434.627 4.382 40 30 IIEBRN CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)N2NN=NC2=N1 ZINC000015080011 520471773 /nfs/dbraw/zinc/47/17/73/520471773.db2.gz IWVCQGZFXZBKKE-KRWDZBQOSA-N 0 0 444.278 4.292 40 30 IIEBRN CC1(C)Cc2c(sc3nc(N/N=C\c4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000096113516 520577478 /nfs/dbraw/zinc/57/74/78/520577478.db2.gz JBEPAWPTGCWOQU-MXAYSNPKSA-N 0 0 431.521 4.140 40 30 IIEBRN CC1(C)[C@@H]2CC[C@@]1(C)[C@H](/N=C1\c3ccccc3NC1=O)[C@@H]2/N=C1/c2ccccc2NC1=O ZINC000004266672 520642207 /nfs/dbraw/zinc/64/22/07/520642207.db2.gz ZMXJAYOHFGCVLF-JKYVSBRESA-N 0 0 426.520 4.063 40 30 IIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 ZINC000035312979 521295486 /nfs/dbraw/zinc/29/54/86/521295486.db2.gz XVWJQHUBBYLVQD-UHFFFAOYSA-N 0 0 448.548 4.073 40 30 IIEBRN COc1ccc(CCNC(=S)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1OC ZINC000013555841 523914496 /nfs/dbraw/zinc/91/44/96/523914496.db2.gz YQMIKBLZAQSPMB-UHFFFAOYSA-N 0 0 430.545 4.266 40 30 IIEBRN COc1ccc([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567873 525234601 /nfs/dbraw/zinc/23/46/01/525234601.db2.gz NYHYBBONOGETIW-KRWDZBQOSA-N 0 0 425.456 4.379 40 30 IIEBRN COc1ccc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567867 525236477 /nfs/dbraw/zinc/23/64/77/525236477.db2.gz DIEKJMDNWLPKFD-KRWDZBQOSA-N 0 0 425.456 4.379 40 30 IIEBRN COc1ccc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567868 525402541 /nfs/dbraw/zinc/40/25/41/525402541.db2.gz DIEKJMDNWLPKFD-QGZVFWFLSA-N 0 0 425.456 4.379 40 30 IIEBRN C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 ZINC000226052337 525574339 /nfs/dbraw/zinc/57/43/39/525574339.db2.gz KZBNBJCANOYTFW-LJQANCHMSA-N 0 0 447.560 4.363 40 30 IIEBRN Cc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2cc1C ZINC000034791571 525635333 /nfs/dbraw/zinc/63/53/33/525635333.db2.gz UPAPXVWETGETGF-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN Cc1cc2ccccn2c1C(=O)c1ccc(N=NCc2ccc(O)cc2O)c([N+](=O)[O-])c1 ZINC000012600118 525657005 /nfs/dbraw/zinc/65/70/05/525657005.db2.gz NVJFOMIXOOEKLZ-ZMOGYAJESA-N 0 0 430.420 4.244 40 30 IIEBRN O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001643750 555707889 /nfs/dbraw/zinc/70/78/89/555707889.db2.gz BHKVMLIKDJSFJP-UHFFFAOYSA-N 0 0 445.431 4.296 40 30 IIEBRN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccc(OC)cc1 ZINC000408548693 555849366 /nfs/dbraw/zinc/84/93/66/555849366.db2.gz LGRPBHGSDFNKKC-AWAAXKIWSA-N 0 0 442.537 4.271 40 30 IIEBRN CCCCCCCc1nnc(S[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1C ZINC000408561027 555902603 /nfs/dbraw/zinc/90/26/03/555902603.db2.gz VQAJTSPEKFAAJB-KRWDZBQOSA-N 0 0 448.633 4.185 40 30 IIEBRN CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC ZINC000408595157 555961367 /nfs/dbraw/zinc/96/13/67/555961367.db2.gz KTOHRQLOMCAEKK-SRZZPIQSSA-N 0 0 436.249 4.121 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1 ZINC000005847796 556067918 /nfs/dbraw/zinc/06/79/18/556067918.db2.gz RAVWGTMMHGUMOM-PSYZWBJOSA-N 0 0 429.501 4.270 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 ZINC000408701605 556104758 /nfs/dbraw/zinc/10/47/58/556104758.db2.gz AYEYKWFKBYBLFI-UHFFFAOYSA-N 0 0 428.554 4.233 40 30 IIEBRN CC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408719185 556142442 /nfs/dbraw/zinc/14/24/42/556142442.db2.gz LDSVYELFKLMNRY-GOSISDBHSA-N 0 0 431.857 4.357 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2cccc(Br)c2)C(=O)N(c2ccccc2)C1=S ZINC000408730113 556176762 /nfs/dbraw/zinc/17/67/62/556176762.db2.gz NNKARQRRUZOCQO-GHRIWEEISA-N 0 0 427.323 4.179 40 30 IIEBRN COc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 ZINC000408749900 556231669 /nfs/dbraw/zinc/23/16/69/556231669.db2.gz UUGJQNOWBREILI-OQLLNIDSSA-N 0 0 436.274 4.191 40 30 IIEBRN CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000010337308 556333156 /nfs/dbraw/zinc/33/31/56/556333156.db2.gz FYVOBHFKCVDLFO-UHFFFAOYSA-N 0 0 437.496 4.110 40 30 IIEBRN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000015306048 556517840 /nfs/dbraw/zinc/51/78/40/556517840.db2.gz GFWGPOKMUZBRMM-GOTYSUTNSA-N 0 0 429.929 4.495 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635073 556543574 /nfs/dbraw/zinc/54/35/74/556543574.db2.gz PQLMFCGOIKEQAY-FCBCFTQRSA-N 0 0 435.398 4.031 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639273 556543867 /nfs/dbraw/zinc/54/38/67/556543867.db2.gz NXSYEHUHIDJRCY-MBNPTUNVSA-N 0 0 435.398 4.031 40 30 IIEBRN CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)n1 ZINC000013503491 556630451 /nfs/dbraw/zinc/63/04/51/556630451.db2.gz ZQFAUOPFAHPUBE-UHFFFAOYSA-N 0 0 440.550 4.016 40 30 IIEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)nc1C ZINC000013503484 556630580 /nfs/dbraw/zinc/63/05/80/556630580.db2.gz CWBKNSHNPUSCMB-UHFFFAOYSA-N 0 0 426.523 4.087 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N(C)Cc2cccs2)cc1)S(=O)(=O)c1ccccc1 ZINC000224521195 556631934 /nfs/dbraw/zinc/63/19/34/556631934.db2.gz KKEREYZMFDLYDO-UHFFFAOYSA-N 0 0 440.590 4.397 40 30 IIEBRN O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(I)o1 ZINC000408761801 556688087 /nfs/dbraw/zinc/68/80/87/556688087.db2.gz BPHOFKXPUUWYOS-XFFZJAGNSA-N 0 0 430.654 4.429 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000170138067 556691407 /nfs/dbraw/zinc/69/14/07/556691407.db2.gz JZXVSUXPNYJPKV-FQEVSTJZSA-N 0 0 429.900 4.439 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccs1 ZINC000170166240 556691579 /nfs/dbraw/zinc/69/15/79/556691579.db2.gz ZQMSGWOPIWPERX-SFHVURJKSA-N 0 0 430.482 4.050 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC ZINC000408762471 556761131 /nfs/dbraw/zinc/76/11/31/556761131.db2.gz KNRIMKQURWYPSF-MOSHPQCFSA-N 0 0 440.521 4.091 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000006280991 556831115 /nfs/dbraw/zinc/83/11/15/556831115.db2.gz FZYZARLXOSXQHZ-MYYSRTQBSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(OC)c2O)S1 ZINC000408848953 556870427 /nfs/dbraw/zinc/87/04/27/556870427.db2.gz SYARYTXVQZNUPT-PXNMLYILSA-N 0 0 449.326 4.372 40 30 IIEBRN O=S(=O)(N/N=C\c1cc(Br)c(N2CCCC2)o1)c1ccc2ccccc2c1 ZINC000408848928 556870431 /nfs/dbraw/zinc/87/04/31/556870431.db2.gz SUYWJVOWEIXAQU-BKUYFWCQSA-N 0 0 448.342 4.108 40 30 IIEBRN COc1cc(C=NN2C(=S)N=NC2C)c(Br)cc1OCc1ccccc1 ZINC000408855749 556871951 /nfs/dbraw/zinc/87/19/51/556871951.db2.gz CXQXYRSXOZARQN-KEBDBYFISA-N 0 0 433.331 4.108 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408911516 556888196 /nfs/dbraw/zinc/88/81/96/556888196.db2.gz ZTLXLHADHSYALG-WBCKRXDOSA-N 0 0 441.465 4.014 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)S2)cc1 ZINC000408960312 556900238 /nfs/dbraw/zinc/90/02/38/556900238.db2.gz DRLPUOTXHDYZSX-FYJGNVAPSA-N 0 0 446.532 4.093 40 30 IIEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1O ZINC000408967299 556903243 /nfs/dbraw/zinc/90/32/43/556903243.db2.gz UQZXLLGLTRWLCG-RQZCQDPDSA-N 0 0 449.326 4.454 40 30 IIEBRN CC(=O)Oc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409042026 556929469 /nfs/dbraw/zinc/92/94/69/556929469.db2.gz XCKFXDNHILMKHZ-IGCPIRJNSA-N 0 0 425.098 4.088 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)ccc2O)C1=O ZINC000409054319 556938121 /nfs/dbraw/zinc/93/81/21/556938121.db2.gz FLDAFKRXIMYEPA-BOPFTXTBSA-N 0 0 443.908 4.216 40 30 IIEBRN CCOc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409076085 556944115 /nfs/dbraw/zinc/94/41/15/556944115.db2.gz XOXKVNKIZXDISA-GIJQJNRQSA-N 0 0 434.695 4.077 40 30 IIEBRN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)OC ZINC000409096999 556953202 /nfs/dbraw/zinc/95/32/02/556953202.db2.gz LSIQRYVPPLMCJV-AUEPDCJTSA-N 0 0 441.362 4.010 40 30 IIEBRN O=C(Cn1cc(CN=Nc2ncccc2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1 ZINC000409103376 556956807 /nfs/dbraw/zinc/95/68/07/556956807.db2.gz BGGVIQXXHNOWGH-BRJLIKDPSA-N 0 0 432.415 4.168 40 30 IIEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409105079 556958365 /nfs/dbraw/zinc/95/83/65/556958365.db2.gz GDGPGNKHCHBCBF-YDZHTSKRSA-N 0 0 437.412 4.322 40 30 IIEBRN CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(C)cc1OC ZINC000409132463 556963844 /nfs/dbraw/zinc/96/38/44/556963844.db2.gz YBMOYBCFFHLPHV-WQRHYEAKSA-N 0 0 430.913 4.456 40 30 IIEBRN COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(Br)cc1OCC#N ZINC000015931966 556985758 /nfs/dbraw/zinc/98/57/58/556985758.db2.gz LZRBKCBOBFBIHJ-YVLHZVERSA-N 0 0 444.310 4.252 40 30 IIEBRN CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OC ZINC000409210390 557004868 /nfs/dbraw/zinc/00/48/68/557004868.db2.gz JGWQQGFKDDWASG-WYMPLXKRSA-N 0 0 425.510 4.018 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000409240218 557021255 /nfs/dbraw/zinc/02/12/55/557021255.db2.gz FXBPYMYEEQJBKE-BBWXTVSKSA-N 0 0 428.485 4.392 40 30 IIEBRN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409244052 557033735 /nfs/dbraw/zinc/03/37/35/557033735.db2.gz WUPTXRJILLTSGS-ZUBIIHIGSA-N 0 0 443.481 4.245 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C ZINC000409281398 557047104 /nfs/dbraw/zinc/04/71/04/557047104.db2.gz MHTPLRFOLICAGH-UHFFFAOYSA-N 0 0 444.329 4.399 40 30 IIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)cc3O)cc21 ZINC000409282128 557047465 /nfs/dbraw/zinc/04/74/65/557047465.db2.gz MNQLVQKVJZIOOK-UHFFFAOYSA-N 0 0 427.416 4.112 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409285150 557049447 /nfs/dbraw/zinc/04/94/47/557049447.db2.gz SWMOEOFHTBGQDJ-UHFFFAOYSA-N 0 0 429.293 4.089 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C ZINC000409292122 557049782 /nfs/dbraw/zinc/04/97/82/557049782.db2.gz SCOKAPAWLNRVJB-UHFFFAOYSA-N 0 0 445.273 4.045 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 ZINC000409301913 557055774 /nfs/dbraw/zinc/05/57/74/557055774.db2.gz BWCZZZHZLWZHDU-UHFFFAOYSA-N 0 0 429.318 4.323 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O ZINC000409319844 557059036 /nfs/dbraw/zinc/05/90/36/557059036.db2.gz MNNQAYQXWITTNE-UHFFFAOYSA-N 0 0 442.313 4.309 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000409330044 557064411 /nfs/dbraw/zinc/06/44/11/557064411.db2.gz JUJPLPJUZPYHSU-VXLYETTFSA-N 0 0 427.503 4.395 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1CC ZINC000409333691 557066486 /nfs/dbraw/zinc/06/64/86/557066486.db2.gz VFSPGXFGPBXEMZ-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)c1 ZINC000409340504 557068198 /nfs/dbraw/zinc/06/81/98/557068198.db2.gz YFYPTFDNTZYXMX-SFQUDFHCSA-N 0 0 430.938 4.451 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000409341998 557069626 /nfs/dbraw/zinc/06/96/26/557069626.db2.gz AZIRNNNPXQTAHL-OAQYLSRUSA-N 0 0 449.580 4.322 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 ZINC000409337615 557073118 /nfs/dbraw/zinc/07/31/18/557073118.db2.gz ZYIZCQOFTGLCSA-UHFFFAOYSA-N 0 0 448.324 4.472 40 30 IIEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCc1ccccc1 ZINC000409350363 557078103 /nfs/dbraw/zinc/07/81/03/557078103.db2.gz SQVNZHKCPOPTKI-UHFFFAOYSA-N 0 0 441.487 4.300 40 30 IIEBRN O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000409345637 557081995 /nfs/dbraw/zinc/08/19/95/557081995.db2.gz IMAXCIWQYCVXFB-DNTJNYDQSA-N 0 0 439.331 4.361 40 30 IIEBRN O=C(COc1ccc(/C=N\c2ccc(Cl)cc2)cc1Br)N1CCOCC1 ZINC000409370414 557089334 /nfs/dbraw/zinc/08/93/34/557089334.db2.gz QMFKJVACPSPTHO-UUYOSTAYSA-N 0 0 437.721 4.091 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)ccc1OCC#N ZINC000409383440 557091846 /nfs/dbraw/zinc/09/18/46/557091846.db2.gz VDDUYZVGFUZUQG-XECSASAGSA-N 0 0 449.532 4.381 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1Cl ZINC000101188661 557121579 /nfs/dbraw/zinc/12/15/79/557121579.db2.gz MZZOZDMTFQNNRR-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000002729996 557131834 /nfs/dbraw/zinc/13/18/34/557131834.db2.gz ODUROYGLFKHRNR-IBGZPJMESA-N 0 0 443.956 4.256 40 30 IIEBRN CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000003190522 557136912 /nfs/dbraw/zinc/13/69/12/557136912.db2.gz HKJWKWJZMPINAA-IOXNAGQWSA-N 0 0 437.495 4.225 40 30 IIEBRN CNc1nc(N=NCc2ccc(OC)c(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136075 557145767 /nfs/dbraw/zinc/14/57/67/557145767.db2.gz SLXGCUITMBUYRA-OPEKNORGSA-N 0 0 447.421 4.139 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302384 557286545 /nfs/dbraw/zinc/28/65/45/557286545.db2.gz ASNVFKUEYSOKDM-KDAGDKNYSA-N 0 0 442.606 4.044 40 30 IIEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000101315158 557289795 /nfs/dbraw/zinc/28/97/95/557289795.db2.gz VVKZNJYOSNGYJN-ZWTLYLSISA-N 0 0 444.981 4.051 40 30 IIEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1 ZINC000014152734 557310115 /nfs/dbraw/zinc/31/01/15/557310115.db2.gz QNOSRBPUFFIKEZ-UHFFFAOYSA-N 0 0 434.308 4.293 40 30 IIEBRN CN(C)/N=C(/CC[NH+]1CCCC1)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104295962 557324314 /nfs/dbraw/zinc/32/43/14/557324314.db2.gz IJVKYQVRLPWEOY-KCRRDYLISA-N 0 0 433.552 4.424 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000013879701 557392904 /nfs/dbraw/zinc/39/29/04/557392904.db2.gz PTALARWFDQRJAO-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000013842009 557394860 /nfs/dbraw/zinc/39/48/60/557394860.db2.gz NNEBLZWTSNMCSS-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000014133390 557422061 /nfs/dbraw/zinc/42/20/61/557422061.db2.gz STWGYJFIASGDRZ-UHFFFAOYSA-N 0 0 426.517 4.475 40 30 IIEBRN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000014152619 557423637 /nfs/dbraw/zinc/42/36/37/557423637.db2.gz UPOCOBTXEUDRPZ-UHFFFAOYSA-N 0 0 427.917 4.133 40 30 IIEBRN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920421 557466589 /nfs/dbraw/zinc/46/65/89/557466589.db2.gz TZZNKSRUIOHYBE-QHCPKHFHSA-N 0 0 434.492 4.102 40 30 IIEBRN N#CCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000020233641 557519185 /nfs/dbraw/zinc/51/91/85/557519185.db2.gz MNYBMTFOOMYLKR-UHFFFAOYSA-N 0 0 439.924 4.240 40 30 IIEBRN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 ZINC000224224035 557577469 /nfs/dbraw/zinc/57/74/69/557577469.db2.gz RDJGXBAQBCYTOF-UHFFFAOYSA-N 0 0 449.532 4.147 40 30 IIEBRN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)c1 ZINC000225935605 557794438 /nfs/dbraw/zinc/79/44/38/557794438.db2.gz FZAKWBGCJRPYFH-UHFFFAOYSA-N 0 0 433.533 4.005 40 30 IIEBRN Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 ZINC000059248673 557819163 /nfs/dbraw/zinc/81/91/63/557819163.db2.gz KEQBYBUYSMMWSN-WJDWOHSUSA-N 0 0 448.342 4.079 40 30 IIEBRN COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1 ZINC000059459540 557821320 /nfs/dbraw/zinc/82/13/20/557821320.db2.gz QYSPMWJPLIFQAZ-AYDYRGASSA-N 0 0 427.504 4.240 40 30 IIEBRN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000059488797 557825825 /nfs/dbraw/zinc/82/58/25/557825825.db2.gz MXCISCJGDZRDST-JJIBRWJFSA-N 0 0 446.467 4.276 40 30 IIEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000059523056 557827209 /nfs/dbraw/zinc/82/72/09/557827209.db2.gz RRBJCRPHGVDJQE-BWVMJMHOSA-N 0 0 446.529 4.001 40 30 IIEBRN N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)c1 ZINC000015675872 560095696 /nfs/dbraw/zinc/09/56/96/560095696.db2.gz KKQXOUIQASABKM-IBGZPJMESA-N 0 0 445.870 4.316 40 30 biogenic,in-vitro IIEBRN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)CSc1nc(C)cc(C)c1C#N ZINC000003556293 562936436 /nfs/dbraw/zinc/93/64/36/562936436.db2.gz YCGBFDVDPYKINI-UHFFFAOYSA-N 0 0 431.539 4.050 40 30 IIEBRN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)cc1OC ZINC000032501368 568811595 /nfs/dbraw/zinc/81/15/95/568811595.db2.gz RTXAJQZBTFWUDM-KSEXSDGBSA-N 0 0 444.487 4.376 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015621 568852973 /nfs/dbraw/zinc/85/29/73/568852973.db2.gz OBHVHFZVSUWLEX-RUZDIDTESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccc(C)nc2)C1 ZINC000019214784 568853845 /nfs/dbraw/zinc/85/38/45/568853845.db2.gz FXCRFFLVEYFFED-SANMLTNESA-N 0 0 445.588 4.496 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000115043806 568867385 /nfs/dbraw/zinc/86/73/85/568867385.db2.gz VILIJJSYJDKMTM-UHFFFAOYSA-N 0 0 436.533 4.324 40 30 IIEBRN CCCCOc1ccc(C=N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1OC ZINC000254792809 569209275 /nfs/dbraw/zinc/20/92/75/569209275.db2.gz HSJJGYNRYLYCNV-UHFFFAOYSA-N 0 0 430.302 4.412 40 30 IIEBRN CC(=O)c1cc(O)ccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000108169571 569284146 /nfs/dbraw/zinc/28/41/46/569284146.db2.gz XPQGGFWNVOJILS-NRFANRHFSA-N 0 0 426.509 4.454 40 30 IIEBRN N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 ZINC000409102452 569286962 /nfs/dbraw/zinc/28/69/62/569286962.db2.gz ZUOHMJSCBMEDED-YDZHTSKRSA-N 0 0 427.435 4.369 40 30 IIEBRN CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl ZINC000409209288 569287187 /nfs/dbraw/zinc/28/71/87/569287187.db2.gz FFIVZHDCSVMRAG-UHFFFAOYSA-N 0 0 432.835 4.103 40 30 IIEBRN CCCCNC(=O)CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2C#N)C1=O ZINC000409213034 569287298 /nfs/dbraw/zinc/28/72/98/569287298.db2.gz RZXHJQMXKSSPLI-BKUYFWCQSA-N 0 0 449.532 4.090 40 30 IIEBRN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 ZINC000409385654 569287630 /nfs/dbraw/zinc/28/76/30/569287630.db2.gz IUIPKDDVCRBSMV-UHFFFAOYSA-N 0 0 427.489 4.242 40 30 IIEBRN CC(C)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329016468 569321875 /nfs/dbraw/zinc/32/18/75/569321875.db2.gz NGYFXHUYTRTKHE-UHFFFAOYSA-N 0 0 431.393 4.461 40 30 IIEBRN Cc1ccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000226014629 569409865 /nfs/dbraw/zinc/40/98/65/569409865.db2.gz AMQXLYPPEGMGMP-UHFFFAOYSA-N 0 0 433.533 4.005 40 30 IIEBRN C[C@@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2 ZINC000003663769 569455987 /nfs/dbraw/zinc/45/59/87/569455987.db2.gz SWIHEQFPTJTPFX-HPTBBYBNSA-N 0 0 430.420 4.098 40 30 IIEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccc(Cl)cc4)c23)cc1 ZINC000004237386 291385501 /nfs/dbraw/zinc/38/55/01/291385501.db2.gz NUBZVVXDYXSHRK-FXAWDEMLSA-N 0 0 429.907 4.300 40 30 biogenic,in-vitro IIEBRN C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224881655 518802998 /nfs/dbraw/zinc/80/29/98/518802998.db2.gz QKQJTVBDUMHOGV-UHFFFAOYSA-N 0 0 426.332 4.156 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015534 518862982 /nfs/dbraw/zinc/86/29/82/518862982.db2.gz UFXXCOGDRVKIAB-DEOSSOPVSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000072391048 518865366 /nfs/dbraw/zinc/86/53/66/518865366.db2.gz XXTSJAJGSWJZNU-VWLOTQADSA-N 0 0 439.559 4.386 40 30 IIEBRN C=CCc1ccc(OCCCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1 ZINC000031903414 519135328 /nfs/dbraw/zinc/13/53/28/519135328.db2.gz UIFBQSXVMMIOPX-UHFFFAOYSA-N 0 0 435.568 4.465 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000035401878 519893533 /nfs/dbraw/zinc/89/35/33/519893533.db2.gz XTCPQGMXPXEZJO-PNHOKKKMSA-N 0 0 443.515 4.172 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@@H](C(=O)OCC)C2=O)N1 ZINC000026521559 519893698 /nfs/dbraw/zinc/89/36/98/519893698.db2.gz KPJUJMJZSGHQRK-JSNMRZPZSA-N 0 0 443.515 4.172 40 30 IIEBRN CCOC(=O)/C(=N\Nc1ccccc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000096191948 520396609 /nfs/dbraw/zinc/39/66/09/520396609.db2.gz QYGZTSYMMRILCF-SZXQPVLSSA-N 0 0 444.516 4.467 40 30 IIEBRN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000001032334 520527966 /nfs/dbraw/zinc/52/79/66/520527966.db2.gz PRYJUTQTCBAQAC-OAQYLSRUSA-N 0 0 436.483 4.179 40 30 IIEBRN CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118918928 521350037 /nfs/dbraw/zinc/35/00/37/521350037.db2.gz PEDDBGCKUJLWLL-TYYICFJDSA-N 0 0 441.568 4.475 40 30 IIEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCC)cc1 ZINC000078547222 521705418 /nfs/dbraw/zinc/70/54/18/521705418.db2.gz FSSMVIJFYSIIFY-QFIPXVFZSA-N 0 0 439.508 4.099 40 30 IIEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCC)cc1 ZINC000066088878 521705475 /nfs/dbraw/zinc/70/54/75/521705475.db2.gz XAFLMMLPPLIIBV-QFIPXVFZSA-N 0 0 439.508 4.099 40 30 IIEBRN COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc1OC ZINC000013567871 522833526 /nfs/dbraw/zinc/83/35/26/522833526.db2.gz GIMGULFEABAZID-KRWDZBQOSA-N 0 0 425.456 4.379 40 30 IIEBRN CCn1ncc(/N=C/c2ccc(OC)c(COc3ccc4ccccc4c3)c2)c1C(N)=O ZINC000101581518 523688224 /nfs/dbraw/zinc/68/82/24/523688224.db2.gz UYLOKMSCQSZLQF-MZJWZYIUSA-N 0 0 428.492 4.493 40 30 IIEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317054 524067456 /nfs/dbraw/zinc/06/74/56/524067456.db2.gz WPHLRTJATSKALP-PONTWAKMSA-N 0 0 448.654 4.383 40 30 IIEBRN COc1ccc(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c(OC)c1 ZINC000035312928 524666688 /nfs/dbraw/zinc/66/66/88/524666688.db2.gz KDSYBYQQBRHJDI-UHFFFAOYSA-N 0 0 435.553 4.139 40 30 IIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303346 524728893 /nfs/dbraw/zinc/72/88/93/524728893.db2.gz XZTQJYVRRVGKEY-UGJKGHESSA-N 0 0 441.018 4.220 40 30 IIEBRN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 ZINC000224012626 525079349 /nfs/dbraw/zinc/07/93/49/525079349.db2.gz TUBOSKHYAACKBH-UHFFFAOYSA-N 0 0 435.505 4.123 40 30 IIEBRN Cc1ccc(S(=O)(=O)N/N=C(\CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000005179858 525513768 /nfs/dbraw/zinc/51/37/68/525513768.db2.gz JSYSROOJROVYSN-QURGRASLSA-N 0 0 441.534 4.378 40 30 IIEBRN Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 ZINC000059721002 525681424 /nfs/dbraw/zinc/68/14/24/525681424.db2.gz PNHKAQYGMCBXIE-OPVMPGTRSA-N 0 0 437.916 4.346 40 30 IIEBRN Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000102907024 525751328 /nfs/dbraw/zinc/75/13/28/525751328.db2.gz DIYONARNUXUHFS-GYHWCHFESA-N 0 0 441.940 4.174 40 30 IIEBRN O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@]1(Cl)[C@]1(Cl)C(=O)[C@@]2(Cl)C(Cl)=C1Cl ZINC000104037592 526956464 /nfs/dbraw/zinc/95/64/64/526956464.db2.gz DWFAWQIONXMAJQ-SGIHWFKDSA-N 0 0 435.732 4.454 40 30 IIEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1)C31CC1 ZINC000013590394 527119241 /nfs/dbraw/zinc/11/92/41/527119241.db2.gz CUNVENZMBSVNNL-BAEVBPSWSA-N 0 0 437.293 4.240 40 30 IIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 ZINC000000974266 555591980 /nfs/dbraw/zinc/59/19/80/555591980.db2.gz UFPSIIOJOXIKRI-BJUBFADDSA-N 0 0 440.883 4.300 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl ZINC000408573137 555923069 /nfs/dbraw/zinc/92/30/69/555923069.db2.gz SQFBOCUTPJNIFR-LJQANCHMSA-N 0 0 428.901 4.351 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1 ZINC000408573955 555924527 /nfs/dbraw/zinc/92/45/27/555924527.db2.gz UGAXXOHDWZZTQR-NRFANRHFSA-N 0 0 438.509 4.097 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000408614540 555984992 /nfs/dbraw/zinc/98/49/92/555984992.db2.gz DLTCBBPDACINNA-UHFFFAOYSA-N 0 0 440.496 4.225 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 ZINC000408702920 556107254 /nfs/dbraw/zinc/10/72/54/556107254.db2.gz VPWPGOZCCMJYFH-FQEVSTJZSA-N 0 0 445.537 4.159 40 30 IIEBRN O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(Br)c(O)cc1O ZINC000408719496 556144718 /nfs/dbraw/zinc/14/47/18/556144718.db2.gz QKJRLHVBOUVJGP-MKMNVTDBSA-N 0 0 425.691 4.405 40 30 IIEBRN CCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000408727451 556157334 /nfs/dbraw/zinc/15/73/34/556157334.db2.gz YQPCOPIZOXYNKN-KOEQRZSOSA-N 0 0 425.496 4.047 40 30 IIEBRN Fc1cnc(N=NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc1N1CCOCC1 ZINC000408730584 556186167 /nfs/dbraw/zinc/18/61/67/556186167.db2.gz RLDMOXDBCTVYFP-VROXFSQNSA-N 0 0 436.274 4.465 40 30 IIEBRN O=C1/C(=C/c2ccc(O)cc2)S/C(=N/N=C\c2ccc(O)cc2)N1c1ccc(O)cc1 ZINC000032598166 556542636 /nfs/dbraw/zinc/54/26/36/556542636.db2.gz KXTSOJONXSREGF-TZOGYSKPSA-N 0 0 431.473 4.314 40 30 IIEBRN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)cc1 ZINC000016186413 556587690 /nfs/dbraw/zinc/58/76/90/556587690.db2.gz PLOQXCVGBFTLKL-BZZOAKBMSA-N 0 0 443.463 4.193 40 30 IIEBRN C=C1C(=NS(=O)(=O)c2ccc(C)cc2)C(=C)C(Br)C(=O)C1Br ZINC000016779912 556641305 /nfs/dbraw/zinc/64/13/05/556641305.db2.gz RQRQHTMGCNVWRR-UHFFFAOYSA-N 0 0 447.148 4.045 40 30 IIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3C)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016982152 556651953 /nfs/dbraw/zinc/65/19/53/556651953.db2.gz MZWTXKDGFJFZTK-QLYXXIJNSA-N 0 0 444.516 4.136 40 30 IIEBRN COc1ccc(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000018203707 556686577 /nfs/dbraw/zinc/68/65/77/556686577.db2.gz UDJSZKQBWLGJJR-FCUAXUHVSA-N 0 0 446.454 4.500 40 30 IIEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1 ZINC000169887001 556690548 /nfs/dbraw/zinc/69/05/48/556690548.db2.gz GLSULLXKGRIPQL-OEAKJJBVSA-N 0 0 430.913 4.240 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2F)c1 ZINC000170072085 556691539 /nfs/dbraw/zinc/69/15/39/556691539.db2.gz MTPVKQGMABSMMS-NRFANRHFSA-N 0 0 427.472 4.228 40 30 IIEBRN Cc1ccc(C)c2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc12 ZINC000001354319 556781711 /nfs/dbraw/zinc/78/17/11/556781711.db2.gz NXAYIYJZVTZTCJ-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)C1 ZINC000245229485 556809214 /nfs/dbraw/zinc/80/92/14/556809214.db2.gz YXCQVLSUABLSSZ-RCCFBDPRSA-N 0 0 442.585 4.116 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 ZINC000006280966 556831131 /nfs/dbraw/zinc/83/11/31/556831131.db2.gz RWNCSPJUXQQFMV-OYLFLEFRSA-N 0 0 447.535 4.260 40 30 IIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(Nc2ccccc2F)NC1=O ZINC000408813195 556860957 /nfs/dbraw/zinc/86/09/57/556860957.db2.gz QBPNDUJTAKYRAC-UHFFFAOYSA-N 0 0 432.294 4.363 40 30 IIEBRN COc1ccccc1N1CCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1 ZINC000408833735 556866966 /nfs/dbraw/zinc/86/69/66/556866966.db2.gz XVWZYNJXFMNVSZ-UHFFFAOYSA-N 0 0 440.547 4.336 40 30 IIEBRN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=NN3C(=S)N=NC3C)c1C)CCCC2 ZINC000408845017 556868677 /nfs/dbraw/zinc/86/86/77/556868677.db2.gz JMLDOHFZKHWSKT-SSDVNMTOSA-N 0 0 443.598 4.282 40 30 IIEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC(=O)c1ccccc1 ZINC000408880686 556878316 /nfs/dbraw/zinc/87/83/16/556878316.db2.gz HZWLLSVXZYSDBI-LPYMAVHISA-N 0 0 436.380 4.177 40 30 IIEBRN COc1ccc(C(=O)Oc2ccccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408894594 556880330 /nfs/dbraw/zinc/88/03/30/556880330.db2.gz ITNJLHXEEKUPFZ-LPYMAVHISA-N 0 0 436.380 4.177 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 ZINC000408892016 556881504 /nfs/dbraw/zinc/88/15/04/556881504.db2.gz XGUSUWKHAZYJIH-MFOYZWKCSA-N 0 0 449.326 4.367 40 30 IIEBRN COc1cccc(C=NNc2ccc([N+](=O)[O-])cc2)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408909599 556887318 /nfs/dbraw/zinc/88/73/18/556887318.db2.gz HJHSRYODGCBOLE-CFRMEGHHSA-N 0 0 438.415 4.206 40 30 IIEBRN CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br ZINC000408929690 556893797 /nfs/dbraw/zinc/89/37/97/556893797.db2.gz MPPTVPYBGOGKSP-SQNOIRBYSA-N 0 0 434.153 4.142 40 30 IIEBRN Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000408959904 556899990 /nfs/dbraw/zinc/89/99/90/556899990.db2.gz AAUYQSUYGLDHFS-FYJGNVAPSA-N 0 0 430.533 4.393 40 30 IIEBRN Cc1ccccc1NC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000409007271 556916568 /nfs/dbraw/zinc/91/65/68/556916568.db2.gz NJGXQHUHCUJSPQ-QRVIBDJDSA-N 0 0 449.423 4.275 40 30 IIEBRN COC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl ZINC000409033439 556927637 /nfs/dbraw/zinc/92/76/37/556927637.db2.gz LIDCPKMHKOXUCD-WVHIBCRRSA-N 0 0 445.118 4.259 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(CC)s2)C1=O ZINC000409053117 556931288 /nfs/dbraw/zinc/93/12/88/556931288.db2.gz KSSJDXLUMGQCHN-ATVHPVEESA-N 0 0 427.547 4.480 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(SC)cc2)C1=O ZINC000409051873 556933372 /nfs/dbraw/zinc/93/33/72/556933372.db2.gz NULJVFGOMZJYEZ-LGMDPLHJSA-N 0 0 425.531 4.270 40 30 IIEBRN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)ccc1O ZINC000409080174 556947158 /nfs/dbraw/zinc/94/71/58/556947158.db2.gz MHSYYULVKCIQCY-WBMDGCLESA-N 0 0 438.483 4.017 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O ZINC000409083860 556948061 /nfs/dbraw/zinc/94/80/61/556948061.db2.gz OTBLXQOSIQLNPE-LCYFTJDESA-N 0 0 444.336 4.350 40 30 IIEBRN O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1 ZINC000409082996 556948164 /nfs/dbraw/zinc/94/81/64/556948164.db2.gz ULNBEBLJXJOJQQ-RGEXLXHISA-N 0 0 439.876 4.452 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3c2cccc3CC)C1=O ZINC000409132883 556964145 /nfs/dbraw/zinc/96/41/45/556964145.db2.gz KQLSCSYDKPIITO-STZFKDTASA-N 0 0 449.576 4.132 40 30 IIEBRN CCOC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 ZINC000409125228 556964696 /nfs/dbraw/zinc/96/46/96/556964696.db2.gz JLHDNGGAODZDOX-UHFFFAOYSA-N 0 0 438.277 4.430 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O ZINC000409141359 556972450 /nfs/dbraw/zinc/97/24/50/556972450.db2.gz HUAHEUARKPEGQP-GZTJUZNOSA-N 0 0 431.261 4.246 40 30 IIEBRN COc1cc2c(cc1C[C@H]1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000409148388 556973808 /nfs/dbraw/zinc/97/38/08/556973808.db2.gz YVYSBLMQEXGCRM-BXBKDCBCSA-N 0 0 438.427 4.247 40 30 IIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000409144572 556976240 /nfs/dbraw/zinc/97/62/40/556976240.db2.gz OMZQWEXBJMDUET-HXUWFJFHSA-N 0 0 439.895 4.383 40 30 IIEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC ZINC000409160710 556978351 /nfs/dbraw/zinc/97/83/51/556978351.db2.gz IGATYFZHTWGXFP-SFHVURJKSA-N 0 0 431.897 4.180 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@@H]3C)C2=O)cc1Cl ZINC000409200004 556999200 /nfs/dbraw/zinc/99/92/00/556999200.db2.gz GLPNVSDWFDKLHF-HIXWQLQUSA-N 0 0 434.945 4.342 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1Cl ZINC000409213868 557008479 /nfs/dbraw/zinc/00/84/79/557008479.db2.gz VLXVCJIZZGZWID-AQTBWJFISA-N 0 0 434.945 4.344 40 30 IIEBRN COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409284443 557048927 /nfs/dbraw/zinc/04/89/27/557048927.db2.gz UKVXAAYKWCLZLH-UHFFFAOYSA-N 0 0 445.273 4.081 40 30 IIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OC ZINC000409284745 557049133 /nfs/dbraw/zinc/04/91/33/557049133.db2.gz VWVPHOXLIQJQBE-UHFFFAOYSA-N 0 0 436.468 4.252 40 30 IIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c([N+](=O)[O-])cc1OC ZINC000409293526 557050354 /nfs/dbraw/zinc/05/03/54/557050354.db2.gz YVEDMAPOQYFWFY-UHFFFAOYSA-N 0 0 436.468 4.252 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 ZINC000409291072 557052763 /nfs/dbraw/zinc/05/27/63/557052763.db2.gz OLVQYQGSBNKLPC-UHFFFAOYSA-N 0 0 427.346 4.450 40 30 IIEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409295963 557053156 /nfs/dbraw/zinc/05/31/56/557053156.db2.gz PQYYVKOTBQRDAH-UHFFFAOYSA-N 0 0 433.508 4.268 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 ZINC000409302331 557055736 /nfs/dbraw/zinc/05/57/36/557055736.db2.gz DHCGTTYQECSREB-UHFFFAOYSA-N 0 0 430.302 4.011 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 ZINC000409307531 557056424 /nfs/dbraw/zinc/05/64/24/557056424.db2.gz TYKHBNFOJHCKKJ-UHFFFAOYSA-N 0 0 448.324 4.390 40 30 IIEBRN C#CCOc1cccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c1 ZINC000409309671 557056890 /nfs/dbraw/zinc/05/68/90/557056890.db2.gz KRVZIIQQCWAZHH-UHFFFAOYSA-N 0 0 438.325 4.396 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 ZINC000409321690 557059436 /nfs/dbraw/zinc/05/94/36/557059436.db2.gz GYKYBKKPRQEXRO-GFCCVEGCSA-N 0 0 430.302 4.269 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409328124 557062317 /nfs/dbraw/zinc/06/23/17/557062317.db2.gz PGNNNUZAAXRNLV-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000409332246 557065929 /nfs/dbraw/zinc/06/59/29/557065929.db2.gz QNCQXDHQOTXBHN-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000409333724 557066549 /nfs/dbraw/zinc/06/65/49/557066549.db2.gz VJNQHKNXLPMARK-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC ZINC000409335437 557072217 /nfs/dbraw/zinc/07/22/17/557072217.db2.gz NXZPQZWTDHQZIO-UHFFFAOYSA-N 0 0 444.329 4.319 40 30 IIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000409346472 557074944 /nfs/dbraw/zinc/07/49/44/557074944.db2.gz OITRPCNUEZZONS-UHFFFAOYSA-N 0 0 443.532 4.204 40 30 IIEBRN CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC#N ZINC000409349510 557077496 /nfs/dbraw/zinc/07/74/96/557077496.db2.gz PVEGHEJKEMAQCM-GRSHGNNSSA-N 0 0 440.502 4.122 40 30 IIEBRN Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409353360 557080302 /nfs/dbraw/zinc/08/03/02/557080302.db2.gz JNWXCKIMEGPSJR-ZDLGFXPLSA-N 0 0 441.896 4.226 40 30 IIEBRN Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c(C)c1 ZINC000409371422 557089767 /nfs/dbraw/zinc/08/97/67/557089767.db2.gz CJEHWQCNZUCIFY-UNOMPAQXSA-N 0 0 435.505 4.189 40 30 IIEBRN C#CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC ZINC000409394118 557098144 /nfs/dbraw/zinc/09/81/44/557098144.db2.gz VXFVRROCMMOCLF-NDENLUEZSA-N 0 0 438.936 4.138 40 30 IIEBRN CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1 ZINC000409405426 557106223 /nfs/dbraw/zinc/10/62/23/557106223.db2.gz UOYAUYWXQFJEMP-GOSISDBHSA-N 0 0 441.487 4.276 40 30 IIEBRN CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1 ZINC000100191401 557111612 /nfs/dbraw/zinc/11/16/12/557111612.db2.gz GWOKTMNHGZLACL-HAVVHWLPSA-N 0 0 444.557 4.366 40 30 IIEBRN C=CCSC1=NN2[C@H](c3ccccc3N[C@@H]2c2cc(Cl)c(OC)c(OC)c2)C(=O)N1 ZINC000588229188 557155631 /nfs/dbraw/zinc/15/56/31/557155631.db2.gz KXDTUTQHDQFZOI-MJGOQNOKSA-N 0 0 444.944 4.145 40 30 IIEBRN C=CCSC1=NN2[C@H](c3ccccc3Cl)N(C(=O)CC)c3ccccc3[C@H]2C(=O)N1 ZINC000588229379 557156033 /nfs/dbraw/zinc/15/60/33/557156033.db2.gz YWPACKGCEVAIGR-PZJWPPBQSA-N 0 0 440.956 4.459 40 30 IIEBRN N#CCOc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 ZINC000106741623 557160142 /nfs/dbraw/zinc/16/01/42/557160142.db2.gz YVNCZKUAWZHOGY-WSVATBPTSA-N 0 0 428.853 4.208 40 30 IIEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000100476101 557262079 /nfs/dbraw/zinc/26/20/79/557262079.db2.gz ICSSVLUCAZBOIQ-AFUMVMLFSA-N 0 0 433.464 4.492 40 30 IIEBRN Cc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000104142380 557321413 /nfs/dbraw/zinc/32/14/13/557321413.db2.gz QFCSQLYOGAWQTC-QLYXXIJNSA-N 0 0 428.517 4.436 40 30 IIEBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccccc1Cl ZINC000104296248 557324353 /nfs/dbraw/zinc/32/43/53/557324353.db2.gz WQJPEYCJKWZZBF-LVBKAMOWSA-N 0 0 449.854 4.447 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000013845690 557391333 /nfs/dbraw/zinc/39/13/33/557391333.db2.gz IRTJATKTJGROHP-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 ZINC000223962707 557394971 /nfs/dbraw/zinc/39/49/71/557394971.db2.gz CLCMWVCKQBLEBW-UHFFFAOYSA-N 0 0 426.469 4.444 40 30 IIEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063800 557496344 /nfs/dbraw/zinc/49/63/44/557496344.db2.gz REZFXEIQUSODKE-UHFFFAOYSA-N 0 0 444.514 4.463 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC ZINC000059105945 557820294 /nfs/dbraw/zinc/82/02/94/557820294.db2.gz UWJJKGKDLCWEQA-XDHOZWIPSA-N 0 0 444.484 4.058 40 30 IIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000059566464 557824006 /nfs/dbraw/zinc/82/40/06/557824006.db2.gz JDTHAVACODIIKC-IOCYEQIYSA-N 0 0 430.464 4.068 40 30 IIEBRN N#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000059565717 557824037 /nfs/dbraw/zinc/82/40/37/557824037.db2.gz RZQGSNMTWFZQLB-UHFFFAOYSA-N 0 0 439.496 4.337 40 30 IIEBRN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc12 ZINC000059514394 557826931 /nfs/dbraw/zinc/82/69/31/557826931.db2.gz AXKLAPCTIKLXOP-NLRVBDNBSA-N 0 0 445.571 4.460 40 30 IIEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)c(C)c2)cc1C ZINC000222810838 568662252 /nfs/dbraw/zinc/66/22/52/568662252.db2.gz XEOJEQOTPVBBOW-UHFFFAOYSA-N 0 0 449.532 4.302 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015313 568852853 /nfs/dbraw/zinc/85/28/53/568852853.db2.gz CMWDKFGMLXSCGZ-OAQYLSRUSA-N 0 0 431.561 4.139 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccnc2)C1 ZINC000019015926 568852941 /nfs/dbraw/zinc/85/29/41/568852941.db2.gz PELVCTZGLBPBSQ-HHHXNRCGSA-N 0 0 443.522 4.265 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015662 568852956 /nfs/dbraw/zinc/85/29/56/568852956.db2.gz XQUBYLZLPAANER-HSZRJFAPSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1 ZINC000019235518 568853639 /nfs/dbraw/zinc/85/36/39/568853639.db2.gz YYNYGYVTPJEDAG-NDEPHWFRSA-N 0 0 439.559 4.434 40 30 IIEBRN C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)N3CC=CC3)c2)CCOCC1 ZINC000257201867 568922103 /nfs/dbraw/zinc/92/21/03/568922103.db2.gz AJJXJZGZIKCBTO-UHFFFAOYSA-N 0 0 430.548 4.007 40 30 IIEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC(C)C)c(=O)c1ccccc14 ZINC000008764468 568927172 /nfs/dbraw/zinc/92/71/72/568927172.db2.gz CUENILJMJWEASG-UHFFFAOYSA-N 0 0 425.488 4.224 40 30 biogenic IIEBRN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)C1 ZINC000036627751 569125117 /nfs/dbraw/zinc/12/51/17/569125117.db2.gz MEKYPGLQFHSOQV-HDICACEKSA-N 0 0 442.585 4.260 40 30 IIEBRN CC(NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C)=C1C(=O)C=C(C)OC1=O ZINC000252500382 569188026 /nfs/dbraw/zinc/18/80/26/569188026.db2.gz SUFAQKOTUGNRPD-TZDXHKCCSA-N 0 0 434.536 4.498 40 30 IIEBRN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1O ZINC000010118756 569221260 /nfs/dbraw/zinc/22/12/60/569221260.db2.gz TXYBTTNDFBUGSV-KEBDBYFISA-N 0 0 430.673 4.173 40 30 IIEBRN N=c1nc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])ss1 ZINC000059490099 569249763 /nfs/dbraw/zinc/24/97/63/569249763.db2.gz HWRVFZXWOALOEN-UHFFFAOYSA-N 0 0 427.488 4.206 40 30 IIEBRN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008662344 569289996 /nfs/dbraw/zinc/28/99/96/569289996.db2.gz JZYDIGFMOMRZRH-SWDVRCMSSA-N 0 0 447.531 4.330 40 30 IIEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000010001037 569298937 /nfs/dbraw/zinc/29/89/37/569298937.db2.gz WLQNMBVVRXEJHX-CQSZACIVSA-N 0 0 440.521 4.295 40 30 IIEBRN CCOc1ccc2nc(NCCNC(=O)c3ccc(Br)cc3)c(C#N)cc2c1 ZINC000020151414 569336213 /nfs/dbraw/zinc/33/62/13/569336213.db2.gz YDGVIIYFBPNPCR-UHFFFAOYSA-N 0 0 439.313 4.110 40 30 IIEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 ZINC000030881300 291380370 /nfs/dbraw/zinc/38/03/70/291380370.db2.gz LUZZNQPLVDPMLS-SDHOMARFSA-N 0 0 444.579 4.244 40 30 biogenic,in-vitro IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 ZINC000408614864 193981106 /nfs/dbraw/zinc/98/11/06/193981106.db2.gz IYLCHMJANSZTCX-UHFFFAOYSA-N 0 0 440.496 4.225 40 30 IIEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 ZINC000013995512 518329129 /nfs/dbraw/zinc/32/91/29/518329129.db2.gz WOFFHNHEGNMCLE-AOMKIAJQSA-N 0 0 433.533 4.365 40 30 IIEBRN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000022256542 518798758 /nfs/dbraw/zinc/79/87/58/518798758.db2.gz SCNLPAAIUVOSDF-UHFFFAOYSA-N 0 0 433.917 4.084 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)Oc1ccccc1 ZINC000032604389 519220418 /nfs/dbraw/zinc/22/04/18/519220418.db2.gz XBENRIVTKBZFAD-OAHLLOKOSA-N 0 0 438.509 4.064 40 30 IIEBRN CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000016043471 519844301 /nfs/dbraw/zinc/84/43/01/519844301.db2.gz XSQOBCYCENIMAX-IZHYLOQSSA-N 0 0 435.549 4.449 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000035401884 519894083 /nfs/dbraw/zinc/89/40/83/519894083.db2.gz XTCPQGMXPXEZJO-GKCIPKSASA-N 0 0 443.515 4.172 40 30 IIEBRN CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000012411300 520612480 /nfs/dbraw/zinc/61/24/80/520612480.db2.gz NHDCJFMLCSDPQW-PRPYNDMISA-N 0 0 436.508 4.325 40 30 IIEBRN COc1cc(C(=O)/N=C2\N=C3C=CC(Cl)=CN3Cc3ccccc32)cc(OC)c1OC ZINC000013302132 522052648 /nfs/dbraw/zinc/05/26/48/522052648.db2.gz WQXSYKLWAIMYQK-ROMGYVFFSA-N 0 0 437.883 4.164 40 30 IIEBRN CC[C@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O ZINC000013063001 523601261 /nfs/dbraw/zinc/60/12/61/523601261.db2.gz JFJHIBVTRFGVTK-SKLAUCLBSA-N 0 0 427.464 4.340 40 30 IIEBRN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4c5ccccc5[nH]c4n3)sc2C1 ZINC000012484215 524431720 /nfs/dbraw/zinc/43/17/20/524431720.db2.gz OIPGPPUYVHBSCW-NSHDSACASA-N 0 0 434.550 4.295 40 30 IIEBRN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)C1 ZINC000036627868 525389228 /nfs/dbraw/zinc/38/92/28/525389228.db2.gz YXCQVLSUABLSSZ-OKZBNKHCSA-N 0 0 442.585 4.116 40 30 IIEBRN Cc1cccn2c(=O)c(C=NN=c3[nH]c4ccccc4s3)c(CNc3ccco3)nc12 ZINC000013128300 525457589 /nfs/dbraw/zinc/45/75/89/525457589.db2.gz BEXMNKAEYIOVMF-WYMPLXKRSA-N 0 0 430.493 4.264 40 30 IIEBRN N#CCCN(C(=O)COC(=O)C12C[C@H]3C[C@H](CC(Br)(C3)C1)C2)c1ccccc1 ZINC000013131615 526449254 /nfs/dbraw/zinc/44/92/54/526449254.db2.gz NFGMWWRCAKNSEA-RGMRCXJASA-N 0 0 445.357 4.210 40 30 IIEBRN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccccc2)C(Cl)(Cl)C1(Cl)Cl ZINC000006198840 527127308 /nfs/dbraw/zinc/12/73/08/527127308.db2.gz GLEZWAWLNZNGTR-FYJGNVAPSA-N 0 0 437.131 4.409 40 30 IIEBRN O=[N+]([O-])c1ccc(CN(CC/N=C/c2ccccc2O)CC/N=C/c2ccccc2O)cc1 ZINC000068604906 527347461 /nfs/dbraw/zinc/34/74/61/527347461.db2.gz ZJDNRPWHEGMCJT-HEPXYTLMSA-N 0 0 446.507 4.046 40 30 IIEBRN C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1OC ZINC000408568074 555911239 /nfs/dbraw/zinc/91/12/39/555911239.db2.gz HOBGSTTWNJRLMX-INIZCTEOSA-N 0 0 429.270 4.360 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC ZINC000408576705 555926964 /nfs/dbraw/zinc/92/69/64/555926964.db2.gz YDBZFRMUGSZKKV-NRFANRHFSA-N 0 0 438.509 4.097 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC ZINC000408576708 555927352 /nfs/dbraw/zinc/92/73/52/555927352.db2.gz YDBZFRMUGSZKKV-OAQYLSRUSA-N 0 0 438.509 4.097 40 30 IIEBRN CCCOc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408600795 555969034 /nfs/dbraw/zinc/96/90/34/555969034.db2.gz GEWLFLUACHQCSH-NCELDCMTSA-N 0 0 437.592 4.111 40 30 IIEBRN CC[C@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408600769 555969051 /nfs/dbraw/zinc/96/90/51/555969051.db2.gz FZEKDUDFIDINKX-WLXKGNRNSA-N 0 0 431.544 4.261 40 30 IIEBRN CC[C@H](C)Oc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408602464 555971402 /nfs/dbraw/zinc/97/14/02/555971402.db2.gz OFCHAFOTPJVYHR-YSRPOPIVSA-N 0 0 437.592 4.476 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408617130 555988090 /nfs/dbraw/zinc/98/80/90/555988090.db2.gz HUDMSJYJJLNAPJ-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000035252675 556041773 /nfs/dbraw/zinc/04/17/73/556041773.db2.gz JSPMNSCWBFJALH-MRXNPFEDSA-N 0 0 437.525 4.464 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc(F)c1 ZINC000408702598 556106451 /nfs/dbraw/zinc/10/64/51/556106451.db2.gz LDVYQWZCZPPNHI-FQEVSTJZSA-N 0 0 442.443 4.127 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 ZINC000408702690 556106827 /nfs/dbraw/zinc/10/68/27/556106827.db2.gz 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IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 ZINC000409300441 557055421 /nfs/dbraw/zinc/05/54/21/557055421.db2.gz YZXHCNUYNUTWLD-UHFFFAOYSA-N 0 0 445.704 4.159 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC ZINC000409314218 557056671 /nfs/dbraw/zinc/05/66/71/557056671.db2.gz QMJACVKIHLODPQ-UHFFFAOYSA-N 0 0 443.345 4.068 40 30 IIEBRN C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1 ZINC000409313384 557058287 /nfs/dbraw/zinc/05/82/87/557058287.db2.gz OLCVQEVXMBJEIM-UHFFFAOYSA-N 0 0 438.325 4.396 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 ZINC000409321691 557059421 /nfs/dbraw/zinc/05/94/21/557059421.db2.gz GYKYBKKPRQEXRO-LBPRGKRZSA-N 0 0 430.302 4.269 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 ZINC000409324288 557060044 /nfs/dbraw/zinc/06/00/44/557060044.db2.gz RWZDLEYKWXWKLL-AWEZNQCLSA-N 0 0 439.313 4.457 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1 ZINC000409318518 557061034 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/nfs/dbraw/zinc/48/51/05/557485105.db2.gz RENOQJBQCNTWBD-UHFFFAOYSA-N 0 0 426.313 4.397 40 30 IIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000019642871 557504187 /nfs/dbraw/zinc/50/41/87/557504187.db2.gz CVWVNAQFGZBMNA-BTDLBPIBSA-N 0 0 445.357 4.214 40 30 IIEBRN O=C1C(=NN=c2[nH]c3ccccc3s2)c2cc(Br)ccc2N1C1CSC1 ZINC000223763210 557510355 /nfs/dbraw/zinc/51/03/55/557510355.db2.gz OJWQWUOVVXLRRG-PGMHBOJBSA-N 0 0 445.367 4.337 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 ZINC000020059123 557515036 /nfs/dbraw/zinc/51/50/36/557515036.db2.gz KSJOPNKLNOCBBQ-JBEBIEQOSA-N 0 0 447.535 4.260 40 30 IIEBRN N#CCc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000020233721 557519155 /nfs/dbraw/zinc/51/91/55/557519155.db2.gz JGNVRAUMRJEGTJ-UHFFFAOYSA-N 0 0 439.924 4.240 40 30 IIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccc1O)c1ccc([N+](=O)[O-])cc1 ZINC000059959499 557828165 /nfs/dbraw/zinc/82/81/65/557828165.db2.gz 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C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015406 568853354 /nfs/dbraw/zinc/85/33/54/568853354.db2.gz PAXRTGFYYBGQAG-FTJBHMTQSA-N 0 0 446.591 4.328 40 30 IIEBRN C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015409 568853555 /nfs/dbraw/zinc/85/35/55/568853555.db2.gz PAXRTGFYYBGQAG-CLJLJLNGSA-N 0 0 446.591 4.328 40 30 IIEBRN CS(=O)(=O)c1ccc(CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)cc1 ZINC000019573422 568854742 /nfs/dbraw/zinc/85/47/42/568854742.db2.gz RPDHMXUDNUYSAV-UHFFFAOYSA-N 0 0 446.572 4.052 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)c1 ZINC000219159544 568884572 /nfs/dbraw/zinc/88/45/72/568884572.db2.gz ZUXZKOBERQPVLQ-UHFFFAOYSA-N 0 0 434.517 4.374 40 30 IIEBRN CCOc1cc(/C=C2\C(C)=NN(c3ccc(C#N)cc3)C2=O)ccc1OCC(=O)OC(C)C ZINC000036612277 569122351 /nfs/dbraw/zinc/12/23/51/569122351.db2.gz KHVWPCYROXZYPZ-CIAFOILYSA-N 0 0 447.491 4.093 40 30 IIEBRN 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CCOc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(C#N)cc3)C2=O)cc1 ZINC000002453669 569305000 /nfs/dbraw/zinc/30/50/00/569305000.db2.gz WNFITYMNYKCNAY-SMIHKQSGSA-N 0 0 439.471 4.008 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669815 569406559 /nfs/dbraw/zinc/40/65/59/569406559.db2.gz GXZVGRWITQNYCC-WOIUINJBSA-N 0 0 449.956 4.051 40 30 IIEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1 ZINC000225780390 569408418 /nfs/dbraw/zinc/40/84/18/569408418.db2.gz DJWZARNVJSFXKY-UHFFFAOYSA-N 0 0 433.291 4.477 40 30 IIEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000013995274 518329281 /nfs/dbraw/zinc/32/92/81/518329281.db2.gz CQCUYLIKCZCZJH-AOMKIAJQSA-N 0 0 433.533 4.365 40 30 IIEBRN C/C(=N\NC(=S)Nc1cccc(Cl)c1C)c1ccc(OCC(=O)N2CCCC2)cc1 ZINC000013098658 518463449 /nfs/dbraw/zinc/46/34/49/518463449.db2.gz XNKUWZKTZWRWEE-PCLIKHOPSA-N 0 0 444.988 4.360 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224475890 518778649 /nfs/dbraw/zinc/77/86/49/518778649.db2.gz UQIJSYLOACZBKQ-UHFFFAOYSA-N 0 0 426.582 4.434 40 30 IIEBRN C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224625973 518814245 /nfs/dbraw/zinc/81/42/45/518814245.db2.gz HGNXYHZSZXIKIY-UHFFFAOYSA-N 0 0 430.309 4.155 40 30 IIEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224627108 518814297 /nfs/dbraw/zinc/81/42/97/518814297.db2.gz AHZGXUIOLBNOFA-UHFFFAOYSA-N 0 0 444.336 4.478 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015524 518862521 /nfs/dbraw/zinc/86/25/21/518862521.db2.gz UOAGFJBXGIWXMP-AREMUKBSSA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCSc1nnc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)s1 ZINC000225638868 519085726 /nfs/dbraw/zinc/08/57/26/519085726.db2.gz ASTDFOFCUSAQQR-UHFFFAOYSA-N 0 0 426.970 4.459 40 30 IIEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)cc2)nc1 ZINC000012530636 520798360 /nfs/dbraw/zinc/79/83/60/520798360.db2.gz RZRJUDBHSNEWEP-PCLIKHOPSA-N 0 0 438.553 4.137 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635380 521481105 /nfs/dbraw/zinc/48/11/05/521481105.db2.gz HKNVYPKPLFSNJJ-YZSZHRGGSA-N 0 0 435.398 4.031 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000035898349 522238691 /nfs/dbraw/zinc/23/86/91/522238691.db2.gz ZRTJEUJHCCMWOX-HNDQOOCDSA-N 0 0 445.943 4.295 40 30 IIEBRN COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1OC ZINC000013567875 522832834 /nfs/dbraw/zinc/83/28/34/522832834.db2.gz ASFXGOKSQOREET-KRWDZBQOSA-N 0 0 425.456 4.379 40 30 IIEBRN Cc1cc(C)c2nc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c(C#N)cc2c1 ZINC000035312780 524351661 /nfs/dbraw/zinc/35/16/61/524351661.db2.gz DYTAAIZHDXUUHI-UHFFFAOYSA-N 0 0 428.945 4.157 40 30 IIEBRN Cc1ccc(NN=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 ZINC000001623327 524914963 /nfs/dbraw/zinc/91/49/63/524914963.db2.gz QFCSQLYOGAWQTC-YYADALCUSA-N 0 0 428.517 4.436 40 30 IIEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccccc3O)c([N+](=O)[O-])c2)c(C)c1 ZINC000012584796 525302939 /nfs/dbraw/zinc/30/29/39/525302939.db2.gz KAYRIVBTSVEWHP-LPYMAVHISA-N 0 0 440.481 4.164 40 30 IIEBRN Oc1ccc(-c2csc(NN=C3NCC(=Cc4ccc5c(c4)OCO5)S3)n2)cc1O ZINC000017221852 526338145 /nfs/dbraw/zinc/33/81/45/526338145.db2.gz UEGDLHFZAGTLQE-WLRTZDKTSA-N 0 0 440.506 4.010 40 30 IIEBRN O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1I ZINC000015223206 526412588 /nfs/dbraw/zinc/41/25/88/526412588.db2.gz JKVMTHJPDOFZBU-RELWKKBWSA-N 0 0 428.229 4.296 40 30 IIEBRN O=C(/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 ZINC000005732769 527616255 /nfs/dbraw/zinc/61/62/55/527616255.db2.gz FRXRUVNVFQKNNB-DTQAZKPQSA-N 0 0 426.516 4.310 40 30 IIEBRN CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 ZINC000013150917 535832205 /nfs/dbraw/zinc/83/22/05/535832205.db2.gz QGXRNGSGLCGRMX-UHFFFAOYSA-N 0 0 432.549 4.236 40 30 IIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001716909 555710679 /nfs/dbraw/zinc/71/06/79/555710679.db2.gz FWXAZVOMICLQBJ-MOPGFXCFSA-N 0 0 445.493 4.048 40 30 IIEBRN C=CCOc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cccc1OC ZINC000408527349 555717587 /nfs/dbraw/zinc/71/75/87/555717587.db2.gz DGXARHFBLKCPCR-ZDLGFXPLSA-N 0 0 427.503 4.395 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)SC1=S ZINC000408574350 555925223 /nfs/dbraw/zinc/92/52/23/555925223.db2.gz LYKUONCZGWZSDZ-UNOMPAQXSA-N 0 0 440.546 4.100 40 30 IIEBRN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000408575251 555925711 /nfs/dbraw/zinc/92/57/11/555925711.db2.gz IBZBVFOBZOIQOZ-UHFFFAOYSA-N 0 0 441.483 4.243 40 30 IIEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000408594129 555960224 /nfs/dbraw/zinc/96/02/24/555960224.db2.gz SLHGPLKFJZDDED-AFUMVMLFSA-N 0 0 449.463 4.480 40 30 IIEBRN COc1cccc(/C=N/OCc2ccccc2C#N)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408594564 555960800 /nfs/dbraw/zinc/96/08/00/555960800.db2.gz ILFQPBLASOMPSP-MZJWZYIUSA-N 0 0 433.439 4.274 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000408624774 555995281 /nfs/dbraw/zinc/99/52/81/555995281.db2.gz UJETXXYWWMQIHB-UHFFFAOYSA-N 0 0 440.496 4.225 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 ZINC000408626323 555997117 /nfs/dbraw/zinc/99/71/17/555997117.db2.gz WMDMIRZVUXHZNT-UHFFFAOYSA-N 0 0 440.496 4.225 40 30 IIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408743787 556224257 /nfs/dbraw/zinc/22/42/57/556224257.db2.gz YEBLZWRAQFMJEN-ZMOGYAJESA-N 0 0 447.407 4.408 40 30 IIEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504348 556538968 /nfs/dbraw/zinc/53/89/68/556538968.db2.gz JRIUPLSQKUHYQP-SFEJASTKSA-N 0 0 444.578 4.126 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634349 556542894 /nfs/dbraw/zinc/54/28/94/556542894.db2.gz DQYRRLPDLSVBET-YKVUNADCSA-N 0 0 435.398 4.031 40 30 IIEBRN CCN(CC)C(=N\S(=O)(=O)c1ccc(C)cc1)/C(C)=C1\S/C(=N\C(C)(C)C)N1C ZINC000033368146 556563085 /nfs/dbraw/zinc/56/30/85/556563085.db2.gz BFFIQRLQJPGQIF-XAYONLMPSA-N 0 0 436.647 4.489 40 30 IIEBRN COc1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)cc(OC)c1OC ZINC000016692638 556627572 /nfs/dbraw/zinc/62/75/72/556627572.db2.gz AHAPLXMMRMQVEQ-MHWRWJLKSA-N 0 0 449.326 4.367 40 30 IIEBRN CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000016754796 556638988 /nfs/dbraw/zinc/63/89/88/556638988.db2.gz SIQKMLGFHQNHEH-QFPXGYFVSA-N 0 0 439.356 4.052 40 30 IIEBRN C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224835730 556655221 /nfs/dbraw/zinc/65/52/21/556655221.db2.gz KXSBNQOZIVJOIX-UHFFFAOYSA-N 0 0 437.517 4.418 40 30 IIEBRN C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225117503 556678597 /nfs/dbraw/zinc/67/85/97/556678597.db2.gz FAKSYRHIBZRWLG-UHFFFAOYSA-N 0 0 427.881 4.046 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000225950528 556683407 /nfs/dbraw/zinc/68/34/07/556683407.db2.gz LHFCESNERNANBF-NRFANRHFSA-N 0 0 434.945 4.232 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000169928144 556689969 /nfs/dbraw/zinc/68/99/69/556689969.db2.gz RRLHBZQSHXFNQP-JOCHJYFZSA-N 0 0 439.508 4.097 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000170064952 556691183 /nfs/dbraw/zinc/69/11/83/556691183.db2.gz XRMWAQIXMCCPMS-HXUWFJFHSA-N 0 0 442.443 4.127 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccs1 ZINC000170166244 556691502 /nfs/dbraw/zinc/69/15/02/556691502.db2.gz DUYXCHLAOZHGCP-SFHVURJKSA-N 0 0 430.482 4.050 40 30 IIEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(C)=O)c(OC)c2)ccc1O ZINC000000805803 556696925 /nfs/dbraw/zinc/69/69/25/556696925.db2.gz ZRUBMBPHABORDV-AFUMVMLFSA-N 0 0 431.448 4.400 40 30 IIEBRN 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C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c2cccc3CC)C1=O ZINC000409129382 556966965 /nfs/dbraw/zinc/96/69/65/556966965.db2.gz GINZRJZXYUTOQL-UYRXBGFRSA-N 0 0 425.554 4.294 40 30 IIEBRN COc1cc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl ZINC000409133064 556968160 /nfs/dbraw/zinc/96/81/60/556968160.db2.gz QKLZURHBBTWDCH-PXNMLYILSA-N 0 0 437.304 4.411 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c2cccc3CC)C1=O ZINC000409138172 556970711 /nfs/dbraw/zinc/97/07/11/556970711.db2.gz ZGKYBBJUGLQRFO-RHTHQAGFSA-N 0 0 449.576 4.274 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O ZINC000409143491 556975511 /nfs/dbraw/zinc/97/55/11/556975511.db2.gz MJMDDRGUHGGIFL-GZTJUZNOSA-N 0 0 431.261 4.246 40 30 IIEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O ZINC000409224473 557013443 /nfs/dbraw/zinc/01/34/43/557013443.db2.gz HUBHGWRLFCUOTO-UNOMPAQXSA-N 0 0 429.929 4.077 40 30 IIEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC ZINC000409232539 557024462 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C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409295952 557053085 /nfs/dbraw/zinc/05/30/85/557053085.db2.gz GNXYNMVPHRKTGR-UHFFFAOYSA-N 0 0 442.313 4.177 40 30 IIEBRN COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC ZINC000409298604 557054990 /nfs/dbraw/zinc/05/49/90/557054990.db2.gz OYKCUYFOEYKXIR-UHFFFAOYSA-N 0 0 436.693 4.020 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 ZINC000409314148 557056386 /nfs/dbraw/zinc/05/63/86/557056386.db2.gz DYILCYXAGZRVRA-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000409338574 557073399 /nfs/dbraw/zinc/07/33/99/557073399.db2.gz MJOHHUMPFYGWTE-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccc(C)cc1 ZINC000409359587 557086315 /nfs/dbraw/zinc/08/63/15/557086315.db2.gz OYGQZFYDWAAWGX-UHFFFAOYSA-N 0 0 429.476 4.270 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)ccc1OCC#N ZINC000409383439 557091842 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ZINC000013914613 557396183 /nfs/dbraw/zinc/39/61/83/557396183.db2.gz BLGFYWNMDONJJW-WJDWOHSUSA-N 0 0 444.310 4.252 40 30 IIEBRN C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000013995283 557401473 /nfs/dbraw/zinc/40/14/73/557401473.db2.gz CQCUYLIKCZCZJH-OPAMFIHVSA-N 0 0 433.533 4.365 40 30 IIEBRN CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C#N ZINC000014152752 557423618 /nfs/dbraw/zinc/42/36/18/557423618.db2.gz MUOGZWBLQIMJKD-UHFFFAOYSA-N 0 0 427.917 4.133 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000020059065 557515000 /nfs/dbraw/zinc/51/50/00/557515000.db2.gz GLTQCIHVLZUHCT-SHACYNPGSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 ZINC000224059882 557553220 /nfs/dbraw/zinc/55/32/20/557553220.db2.gz LMIGFZMFIUFXNQ-UHFFFAOYSA-N 0 0 435.505 4.123 40 30 IIEBRN C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 ZINC000226052348 557802785 /nfs/dbraw/zinc/80/27/85/557802785.db2.gz KZBNBJCANOYTFW-IBGZPJMESA-N 0 0 447.560 4.363 40 30 IIEBRN Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000226083703 557804955 /nfs/dbraw/zinc/80/49/55/557804955.db2.gz MSOSDRXPQYTRSP-UHFFFAOYSA-N 0 0 449.532 4.188 40 30 IIEBRN c1ccc(Nc2nc(N=NCc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1 ZINC000033395877 557807764 /nfs/dbraw/zinc/80/77/64/557807764.db2.gz VHAXVVYXUOOXJG-UQQQWYQISA-N 0 0 425.496 4.051 40 30 IIEBRN CC/N=C1\S/C(=C\c2cc(OCC)c(OCC#N)cc2Br)C(=O)N1CC ZINC000059104091 557814101 /nfs/dbraw/zinc/81/41/01/557814101.db2.gz JASQWOAHJYFDLN-HPMVXJKBSA-N 0 0 438.347 4.062 40 30 IIEBRN FC(F)(F)c1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000059514350 557826823 /nfs/dbraw/zinc/82/68/23/557826823.db2.gz KMFWHQGDMBIXTP-MFKUBSTISA-N 0 0 433.482 4.317 40 30 IIEBRN Cc1sc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(C#N)c1C ZINC000000933604 562919666 /nfs/dbraw/zinc/91/96/66/562919666.db2.gz XZKAHRMBFKDBMP-UHFFFAOYSA-N 0 0 447.973 4.328 40 30 IIEBRN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)S2)cc1 ZINC000100194632 568791587 /nfs/dbraw/zinc/79/15/87/568791587.db2.gz YDBXBIRHJHGKFL-MHWRWJLKSA-N 0 0 449.326 4.454 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccc2)CCO1 ZINC000019015986 568852839 /nfs/dbraw/zinc/85/28/39/568852839.db2.gz JRSDCWNGLJQGDG-MUUNZHRXSA-N 0 0 440.543 4.110 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccn2)C1 ZINC000019015922 568852968 /nfs/dbraw/zinc/85/29/68/568852968.db2.gz AMKBEEAFZRQDJN-HHHXNRCGSA-N 0 0 443.522 4.265 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015305 568852981 /nfs/dbraw/zinc/85/29/81/568852981.db2.gz SKXFCHIQHQGSNJ-QHCPKHFHSA-N 0 0 445.588 4.068 40 30 IIEBRN CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2ccc(C#N)cc2)cc1 ZINC000102080453 568867336 /nfs/dbraw/zinc/86/73/36/568867336.db2.gz UFYDECOMDLIIRH-AZPGRJICSA-N 0 0 439.471 4.107 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccc(C)cc2)S1(=O)=O ZINC000219186972 568884824 /nfs/dbraw/zinc/88/48/24/568884824.db2.gz FEEAKLGZKKQNMI-UHFFFAOYSA-N 0 0 444.556 4.407 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(C)cc2)cc1Br ZINC000033644306 569261717 /nfs/dbraw/zinc/26/17/17/569261717.db2.gz HAJRMVBYAINITC-SSDVNMTOSA-N 0 0 436.375 4.163 40 30 IIEBRN COc1cc([C@@H]2N=C(SC)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000033538648 569261775 /nfs/dbraw/zinc/26/17/75/569261775.db2.gz QQKGAZOGGXLBLM-NRFANRHFSA-N 0 0 441.509 4.409 40 30 IIEBRN COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000409201672 569287231 /nfs/dbraw/zinc/28/72/31/569287231.db2.gz XEQNQMSZPUESES-XKZIYDEJSA-N 0 0 439.471 4.239 40 30 IIEBRN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008662372 569290042 /nfs/dbraw/zinc/29/00/42/569290042.db2.gz JZYDIGFMOMRZRH-FBOFTVOISA-N 0 0 447.531 4.330 40 30 IIEBRN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225670849 569402284 /nfs/dbraw/zinc/40/22/84/569402284.db2.gz ZTHQDXWOPIIDRS-KNKQGSTJSA-N 0 0 449.956 4.051 40 30 IIEBRN CCc1ccc(/C=C2\SC(=S)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 ZINC000008766259 569474764 /nfs/dbraw/zinc/47/47/64/569474764.db2.gz NIHUMXHCVVBTOL-HKWRFOASSA-N 0 0 435.574 4.397 40 30 IIEBRN C=C(C)Cn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000013566210 518640751 /nfs/dbraw/zinc/64/07/51/518640751.db2.gz MPIVSGHJGZIFRW-UHFFFAOYSA-N 0 0 441.578 4.349 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O ZINC000019934674 518806466 /nfs/dbraw/zinc/80/64/66/518806466.db2.gz RIDFETDGBMJJGW-QFIPXVFZSA-N 0 0 430.570 4.164 40 30 IIEBRN C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224619758 518809005 /nfs/dbraw/zinc/80/90/05/518809005.db2.gz GVAVNFTZKONNLM-UHFFFAOYSA-N 0 0 430.309 4.170 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100974544 518828309 /nfs/dbraw/zinc/82/83/09/518828309.db2.gz JCBYBHJPDMMUSS-FTGJVFTCSA-N 0 0 442.946 4.388 40 30 IIEBRN C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)NCc2ccc(C)cc2)=N1 ZINC000057401654 518858215 /nfs/dbraw/zinc/85/82/15/518858215.db2.gz UTIMKBWJNHEIGG-UHFFFAOYSA-N 0 0 442.972 4.248 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015619 518861391 /nfs/dbraw/zinc/86/13/91/518861391.db2.gz SZTNEGIXUZHGGL-DEOSSOPVSA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCC2=CCCCC2)S1(=O)=O ZINC000224571347 518877708 /nfs/dbraw/zinc/87/77/08/518877708.db2.gz MSOMUZVGDVULCF-UHFFFAOYSA-N 0 0 434.561 4.398 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000036058416 519893915 /nfs/dbraw/zinc/89/39/15/519893915.db2.gz KPJUJMJZSGHQRK-UAOJZALGSA-N 0 0 443.515 4.172 40 30 IIEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl)OC ZINC000066088831 522531733 /nfs/dbraw/zinc/53/17/33/522531733.db2.gz OPZPYAGTOHTTNO-GOSISDBHSA-N 0 0 436.291 4.191 40 30 IIEBRN COc1cccc(/C=C2/C(C)=NN(c3ccc(Br)cc3)C2=O)c1OCC#N ZINC000016160975 525765234 /nfs/dbraw/zinc/76/52/34/525765234.db2.gz ROETWYSAVLNOBG-ATVHPVEESA-N 0 0 426.270 4.166 40 30 IIEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cccc(Br)c2)C1 ZINC000022608204 526209940 /nfs/dbraw/zinc/20/99/40/526209940.db2.gz DJXXIHCHLWQAAO-CLAHSXSESA-N 0 0 427.224 4.327 40 30 IIEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000101315156 526400040 /nfs/dbraw/zinc/40/00/40/526400040.db2.gz VVKZNJYOSNGYJN-FBILQTODSA-N 0 0 444.981 4.051 40 30 IIEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000101313862 526401298 /nfs/dbraw/zinc/40/12/98/526401298.db2.gz VLQMJEZUUTWGGF-XWGOGYMWSA-N 0 0 444.981 4.051 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccccc1 ZINC000104300086 527282660 /nfs/dbraw/zinc/28/26/60/527282660.db2.gz MAWBTFDBXRIMEC-SYECHMLWSA-N 0 0 429.501 4.270 40 30 IIEBRN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000703047 555543644 /nfs/dbraw/zinc/54/36/44/555543644.db2.gz JZYDIGFMOMRZRH-YOJAFSQSSA-N 0 0 447.531 4.330 40 30 IIEBRN CCCCCCCc1nnc(S[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1C ZINC000408561028 555902640 /nfs/dbraw/zinc/90/26/40/555902640.db2.gz VQAJTSPEKFAAJB-QGZVFWFLSA-N 0 0 448.633 4.185 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Cl ZINC000408567567 555911330 /nfs/dbraw/zinc/91/13/30/555911330.db2.gz GWEOGEPCMQHDQC-LJQANCHMSA-N 0 0 446.891 4.490 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(OC)cc3)c2)SC1=S ZINC000408572309 555915923 /nfs/dbraw/zinc/91/59/23/555915923.db2.gz GAZYTAPJPDJNOB-UYRXBGFRSA-N 0 0 440.546 4.100 40 30 IIEBRN CCOc1c(I)cc(/C=N\OCc2ccccc2C#N)cc1OC ZINC000408590162 555947466 /nfs/dbraw/zinc/94/74/66/555947466.db2.gz GJMWMQJXSSIJJN-NHDPSOOVSA-N 0 0 436.249 4.121 40 30 IIEBRN C#CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC ZINC000408591340 555949916 /nfs/dbraw/zinc/94/99/16/555949916.db2.gz JSYCRLJPQGDKRK-CIAFOILYSA-N 0 0 433.258 4.319 40 30 IIEBRN COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)OC(C)C ZINC000408602419 555971352 /nfs/dbraw/zinc/97/13/52/555971352.db2.gz NKKBPXOJSKCFCQ-BRJLIKDPSA-N 0 0 439.537 4.407 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 ZINC000408701990 556105419 /nfs/dbraw/zinc/10/54/19/556105419.db2.gz ITKSTVKOMULPEA-UHFFFAOYSA-N 0 0 428.554 4.377 40 30 IIEBRN Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702918 556107276 /nfs/dbraw/zinc/10/72/76/556107276.db2.gz VOGKZZZNOSKTAH-NRFANRHFSA-N 0 0 438.480 4.297 40 30 IIEBRN CC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000408719186 556142484 /nfs/dbraw/zinc/14/24/84/556142484.db2.gz LDSVYELFKLMNRY-SFHVURJKSA-N 0 0 431.857 4.357 40 30 IIEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 ZINC000408721690 556147591 /nfs/dbraw/zinc/14/75/91/556147591.db2.gz XDGDRLRJZACCER-DHDCSXOGSA-N 0 0 435.299 4.064 40 30 IIEBRN CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(/C=N/O)c2ccccc21 ZINC000408729789 556161772 /nfs/dbraw/zinc/16/17/72/556161772.db2.gz DBPYZHYSTABRBI-CGLYZJLBSA-N 0 0 438.483 4.096 40 30 IIEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000408728587 556166560 /nfs/dbraw/zinc/16/65/60/556166560.db2.gz PFKIMJTUAGNPJM-URFUVCHWSA-N 0 0 427.887 4.264 40 30 IIEBRN COc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c([N+](=O)[O-])cc1O ZINC000408730110 556176846 /nfs/dbraw/zinc/17/68/46/556176846.db2.gz NJPPXHPFKRGQEW-QFSHWATDSA-N 0 0 427.232 4.330 40 30 IIEBRN O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(F)cc2)N1c1ccccc1 ZINC000008834197 556225337 /nfs/dbraw/zinc/22/53/37/556225337.db2.gz ABKLYEMJYFSMMI-KSHDEOPHSA-N 0 0 426.494 4.392 40 30 IIEBRN CN(C)c1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 ZINC000408748295 556230242 /nfs/dbraw/zinc/23/02/42/556230242.db2.gz BLYSFTPHYVLSPC-LFIBNONCSA-N 0 0 449.317 4.249 40 30 IIEBRN COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 ZINC000408752417 556236202 /nfs/dbraw/zinc/23/62/02/556236202.db2.gz HCIOGGZIXZSWQV-OVCLIPMQSA-N 0 0 434.271 4.258 40 30 IIEBRN CN(C)/N=C(\CC[NH+]1CCCC1)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841598 556526801 /nfs/dbraw/zinc/52/68/01/556526801.db2.gz IJVKYQVRLPWEOY-LMTFXULLSA-N 0 0 433.552 4.424 40 30 IIEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000016678157 556622875 /nfs/dbraw/zinc/62/28/75/556622875.db2.gz ZLABZBXYWJEJNO-OAQYLSRUSA-N 0 0 448.475 4.133 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)c1 ZINC000224415404 556623873 /nfs/dbraw/zinc/62/38/73/556623873.db2.gz SZIQOEDWBTVYIH-UHFFFAOYSA-N 0 0 436.533 4.324 40 30 IIEBRN C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224617468 556637314 /nfs/dbraw/zinc/63/73/14/556637314.db2.gz UPKVGIVNNSWDTI-UHFFFAOYSA-N 0 0 430.309 4.170 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccs1 ZINC000170166246 556691452 /nfs/dbraw/zinc/69/14/52/556691452.db2.gz DUYXCHLAOZHGCP-GOSISDBHSA-N 0 0 430.482 4.050 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411944 556692584 /nfs/dbraw/zinc/69/25/84/556692584.db2.gz CTZVVPIQRBRPPV-HXUWFJFHSA-N 0 0 445.537 4.159 40 30 IIEBRN CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825188 556699642 /nfs/dbraw/zinc/69/96/42/556699642.db2.gz PCPHBMOULGACFE-PKNRUHJYSA-N 0 0 426.472 4.208 40 30 IIEBRN C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000001355150 556782288 /nfs/dbraw/zinc/78/22/88/556782288.db2.gz NTEUDQKNNAOXHD-CYBMUJFWSA-N 0 0 435.480 4.434 40 30 IIEBRN COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 ZINC000003278745 556808181 /nfs/dbraw/zinc/80/81/81/556808181.db2.gz ONXCNGRNTSKIGK-BUVRLJJBSA-N 0 0 425.554 4.183 40 30 IIEBRN COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1 ZINC000408784287 556855600 /nfs/dbraw/zinc/85/56/00/556855600.db2.gz ANHMQTSWLCTSMT-WYMPLXKRSA-N 0 0 425.872 4.256 40 30 IIEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(C)C2=O)cc1Br ZINC000408811899 556862659 /nfs/dbraw/zinc/86/26/59/556862659.db2.gz AUCAVQLHCYJYNY-YRNVUSSQSA-N 0 0 433.121 4.443 40 30 IIEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1Cl ZINC000408847442 556869249 /nfs/dbraw/zinc/86/92/49/556869249.db2.gz VSDTWJSWFWNBBD-KEBDBYFISA-N 0 0 427.682 4.069 40 30 IIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl ZINC000408874159 556875881 /nfs/dbraw/zinc/87/58/81/556875881.db2.gz ZMUOYJMEHXHHKJ-WQRHYEAKSA-N 0 0 444.871 4.166 40 30 IIEBRN C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000408902730 556885585 /nfs/dbraw/zinc/88/55/85/556885585.db2.gz QOHJALDFVDMJHA-GZTJUZNOSA-N 0 0 425.282 4.276 40 30 IIEBRN Oc1ccc(/C=N\c2cccc(I)c2)cc1I ZINC000408911001 556888016 /nfs/dbraw/zinc/88/80/16/556888016.db2.gz YAKCTRXNEJQFGP-PXNMLYILSA-N 0 0 449.029 4.352 40 30 IIEBRN CC/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1CC ZINC000408928924 556893679 /nfs/dbraw/zinc/89/36/79/556893679.db2.gz GBXGBEDFPHKOTC-SAPPFYIZSA-N 0 0 441.509 4.495 40 30 IIEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)N1C ZINC000408929778 556893812 /nfs/dbraw/zinc/89/38/12/556893812.db2.gz OAXMYEJLFXXNFB-NWJIYFRJSA-N 0 0 429.929 4.198 40 30 IIEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000408952180 556898365 /nfs/dbraw/zinc/89/83/65/556898365.db2.gz KXNNVSGOASFGDD-IUXPMGMMSA-N 0 0 447.310 4.468 40 30 IIEBRN Cc1cc(Br)ccc1/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000408960928 556900515 /nfs/dbraw/zinc/90/05/15/556900515.db2.gz JOMIACDOTYVBBU-CFRMEGHHSA-N 0 0 440.341 4.322 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409014946 556920543 /nfs/dbraw/zinc/92/05/43/556920543.db2.gz QNYSXUVURRRUDI-QFEZKATASA-N 0 0 433.512 4.264 40 30 IIEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)C(C)=C2C(=O)OC)c1 ZINC000409023409 556923539 /nfs/dbraw/zinc/92/35/39/556923539.db2.gz MJCBKDIPAODIQA-JWGURIENSA-N 0 0 447.487 4.305 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC ZINC000409019613 556924013 /nfs/dbraw/zinc/92/40/13/556924013.db2.gz ZXLOCVLFLDVQJA-RAOBZKRQSA-N 0 0 433.526 4.200 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OCC)c1OCC ZINC000409019611 556924077 /nfs/dbraw/zinc/92/40/77/556924077.db2.gz ZXLOCVLFLDVQJA-QFGUUYLXSA-N 0 0 433.526 4.200 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O ZINC000409051089 556932832 /nfs/dbraw/zinc/93/28/32/556932832.db2.gz IOASKCQJZHNIEL-ATVHPVEESA-N 0 0 443.908 4.210 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000409061796 556939399 /nfs/dbraw/zinc/93/93/99/556939399.db2.gz IGOTYSOOALRXLT-SRZZPIQSSA-N 0 0 426.454 4.424 40 30 IIEBRN CCOC(=O)c1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000409062949 556940438 /nfs/dbraw/zinc/94/04/38/556940438.db2.gz DJLZIEFTYJPHGK-OEAKJJBVSA-N 0 0 443.525 4.299 40 30 IIEBRN C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409085274 556948580 /nfs/dbraw/zinc/94/85/80/556948580.db2.gz YTJNVCDRWZFAGD-WQRHYEAKSA-N 0 0 447.896 4.161 40 30 IIEBRN O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000409109161 556956823 /nfs/dbraw/zinc/95/68/23/556956823.db2.gz YSZURILDWFJJHQ-AQTBWJFISA-N 0 0 444.354 4.177 40 30 IIEBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O ZINC000409106804 556959116 /nfs/dbraw/zinc/95/91/16/556959116.db2.gz PGIPSEFKYIELBU-NDENLUEZSA-N 0 0 427.501 4.335 40 30 IIEBRN C#CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OC ZINC000409117787 556960366 /nfs/dbraw/zinc/96/03/66/556960366.db2.gz MZAXXOVGCDNUJA-UHFFFAOYSA-N 0 0 437.277 4.323 40 30 IIEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2cccc(C)c2)c(OC)c1 ZINC000409143035 556975529 /nfs/dbraw/zinc/97/55/29/556975529.db2.gz YQPFZZLCGVFXFG-UHFFFAOYSA-N 0 0 441.487 4.377 40 30 IIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)OCC)c3ccc(Br)cc23)C1=O ZINC000409145254 556976756 /nfs/dbraw/zinc/97/67/56/556976756.db2.gz PVDHKRLEABLMCL-PXNMLYILSA-N 0 0 449.326 4.189 40 30 IIEBRN C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1OC ZINC000409160708 556978384 /nfs/dbraw/zinc/97/83/84/556978384.db2.gz IGATYFZHTWGXFP-GOSISDBHSA-N 0 0 431.897 4.180 40 30 IIEBRN Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O ZINC000409168757 556983145 /nfs/dbraw/zinc/98/31/45/556983145.db2.gz SHWJKVZKXOIAIV-UHFFFAOYSA-N 0 0 433.533 4.280 40 30 IIEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)cc1 ZINC000409187350 556988024 /nfs/dbraw/zinc/98/80/24/556988024.db2.gz PHCSEAQIXFWCBV-MOSHPQCFSA-N 0 0 440.521 4.307 40 30 IIEBRN COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I ZINC000409210051 557004635 /nfs/dbraw/zinc/00/46/35/557004635.db2.gz JGIYHHKSOFDCQO-NGOKJDCPSA-N 0 0 444.338 4.389 40 30 IIEBRN C=CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br ZINC000409248463 557029402 /nfs/dbraw/zinc/02/94/02/557029402.db2.gz KMZIFWBVJZRLIE-LDADJPATSA-N 0 0 427.298 4.415 40 30 IIEBRN N#CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409279069 557045550 /nfs/dbraw/zinc/04/55/50/557045550.db2.gz FTMZBBIPLCFHGH-UHFFFAOYSA-N 0 0 431.452 4.137 40 30 IIEBRN COC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc21 ZINC000409281515 557047156 /nfs/dbraw/zinc/04/71/56/557047156.db2.gz DTBXWVAQQJUBFH-UHFFFAOYSA-N 0 0 442.519 4.454 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N ZINC000409283577 557048575 /nfs/dbraw/zinc/04/85/75/557048575.db2.gz RYIXESOTRNJTRX-UHFFFAOYSA-N 0 0 445.704 4.159 40 30 IIEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1N1CCCC1 ZINC000409296361 557053559 /nfs/dbraw/zinc/05/35/59/557053559.db2.gz TWNFTNTZYKCKFM-UHFFFAOYSA-N 0 0 425.330 4.258 40 30 IIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 ZINC000409301716 557055780 /nfs/dbraw/zinc/05/57/80/557055780.db2.gz DIQRSKSMQXYAHF-UHFFFAOYSA-N 0 0 429.318 4.358 40 30 IIEBRN CN(C)c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1 ZINC000409303883 557055925 /nfs/dbraw/zinc/05/59/25/557055925.db2.gz IJNGTQKEKGYOKL-UHFFFAOYSA-N 0 0 427.346 4.405 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O ZINC000409322227 557059844 /nfs/dbraw/zinc/05/98/44/557059844.db2.gz JJKXQMWPSXBYQC-GFCCVEGCSA-N 0 0 430.302 4.269 40 30 IIEBRN CC(C)(C)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409345194 557072747 /nfs/dbraw/zinc/07/27/47/557072747.db2.gz KUBQIKUTXVQCQJ-UHFFFAOYSA-N 0 0 430.302 4.172 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000409339379 557074587 /nfs/dbraw/zinc/07/45/87/557074587.db2.gz USGNECMPQRFQJV-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)SC1=S ZINC000409345631 557081890 /nfs/dbraw/zinc/08/18/90/557081890.db2.gz JTLXVXSXYAIDFZ-CPNJWEJPSA-N 0 0 440.546 4.100 40 30 IIEBRN COCCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccccc1 ZINC000409380356 557094946 /nfs/dbraw/zinc/09/49/46/557094946.db2.gz LLUHSNGGYJDTSW-QWKKMKHHSA-N 0 0 437.521 4.238 40 30 IIEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H]([C@@H]3CC=C(CCC=C(C)C)C[C@@H]3C)N2N1 ZINC000588225533 557152369 /nfs/dbraw/zinc/15/23/69/557152369.db2.gz STOHOMTWMVJZFT-NRYAXDJKSA-N 0 0 448.636 4.095 40 30 IIEBRN C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022110807 557178805 /nfs/dbraw/zinc/17/88/05/557178805.db2.gz FPJNNUCIEUCTEE-UHFFFAOYSA-N 0 0 434.725 4.466 40 30 IIEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000223216402 557203120 /nfs/dbraw/zinc/20/31/20/557203120.db2.gz WKTBRSMNPIXAFO-RUZDIDTESA-N 0 0 446.522 4.147 40 30 IIEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000223275642 557217471 /nfs/dbraw/zinc/21/74/71/557217471.db2.gz WXBUQWHAXSYEHV-SANMLTNESA-N 0 0 442.559 4.180 40 30 IIEBRN COC(=O)c1cc(/N=C2/c3cc(C)cc4c3N(C2=O)C(C)(C)C=C4C)cc(C(=O)OC)c1 ZINC000101763848 557295546 /nfs/dbraw/zinc/29/55/46/557295546.db2.gz MTVMRHUJJWAHCQ-QOMWVZHYSA-N 0 0 432.476 4.231 40 30 IIEBRN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000102680429 557305414 /nfs/dbraw/zinc/30/54/14/557305414.db2.gz BRMWQJFCEFENML-WFXMLNOXSA-N 0 0 443.551 4.044 40 30 IIEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000220702751 557308468 /nfs/dbraw/zinc/30/84/68/557308468.db2.gz ISKRYVBJAXZRFQ-GOSISDBHSA-N 0 0 440.352 4.243 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1cccs1 ZINC000032604356 557314412 /nfs/dbraw/zinc/31/44/12/557314412.db2.gz CTEURGSBGDXQSF-UHFFFAOYSA-N 0 0 428.539 4.085 40 30 IIEBRN CCCCCCCCOC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OCCCC ZINC000104036926 557319552 /nfs/dbraw/zinc/31/95/52/557319552.db2.gz GXMSCSVUHKUYLI-SFHVURJKSA-N 0 0 434.526 4.402 40 30 IIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3C)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000104142377 557321244 /nfs/dbraw/zinc/32/12/44/557321244.db2.gz MZWTXKDGFJFZTK-YYADALCUSA-N 0 0 444.516 4.136 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000013845539 557391262 /nfs/dbraw/zinc/39/12/62/557391262.db2.gz GZUZUVLIPCLSNB-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC ZINC000013995277 557401429 /nfs/dbraw/zinc/40/14/29/557401429.db2.gz CQCUYLIKCZCZJH-KSFYIVLOSA-N 0 0 433.533 4.365 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(Br)cc1 ZINC000014081405 557418562 /nfs/dbraw/zinc/41/85/62/557418562.db2.gz MGFOPOYIDLZTRR-UHFFFAOYSA-N 0 0 436.360 4.081 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 ZINC000014069609 557420071 /nfs/dbraw/zinc/42/00/71/557420071.db2.gz IYAMBFFJCYFXNY-UHFFFAOYSA-N 0 0 429.889 4.424 40 30 IIEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014117874 557420753 /nfs/dbraw/zinc/42/07/53/557420753.db2.gz HMPNEPSWJBCXCN-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)NCCc1ccccc1 ZINC000014133481 557422406 /nfs/dbraw/zinc/42/24/06/557422406.db2.gz MTXKLBPHMZAHRK-UHFFFAOYSA-N 0 0 436.581 4.111 40 30 IIEBRN COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1 ZINC000016216053 557471081 /nfs/dbraw/zinc/47/10/81/557471081.db2.gz UIOPXDZDKQWNHQ-LZYBPNLTSA-N 0 0 435.299 4.064 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000020059127 557515056 /nfs/dbraw/zinc/51/50/56/557515056.db2.gz RWNCSPJUXQQFMV-IZHWHUGBSA-N 0 0 447.535 4.260 40 30 IIEBRN C[C@H]1Cc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000226090651 557805247 /nfs/dbraw/zinc/80/52/47/557805247.db2.gz CMLYTQPDXLOXQB-KRWDZBQOSA-N 0 0 431.517 4.145 40 30 IIEBRN COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105929 557813845 /nfs/dbraw/zinc/81/38/45/557813845.db2.gz LPPZMOLXFPREGK-LZYBPNLTSA-N 0 0 437.290 4.497 40 30 IIEBRN COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 ZINC000059566442 557824059 /nfs/dbraw/zinc/82/40/59/557824059.db2.gz HOXZJYJWGIKXKP-YYLNTILESA-N 0 0 444.491 4.371 40 30 IIEBRN Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000059484505 557825275 /nfs/dbraw/zinc/82/52/75/557825275.db2.gz HUPPOJSJQPPKAW-VUUXHMSQSA-N 0 0 427.887 4.398 40 30 IIEBRN Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000059484506 557825336 /nfs/dbraw/zinc/82/53/36/557825336.db2.gz HUPPOJSJQPPKAW-ZQFKLAOWSA-N 0 0 427.887 4.398 40 30 IIEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc(OC)c1 ZINC000059514569 557827093 /nfs/dbraw/zinc/82/70/93/557827093.db2.gz NEVZASFHRUJEFR-LFVJCYFKSA-N 0 0 433.516 4.069 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015666 568852849 /nfs/dbraw/zinc/85/28/49/568852849.db2.gz YHFWKLKPJLOTPT-DEOSSOPVSA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019015582 568853172 /nfs/dbraw/zinc/85/31/72/568853172.db2.gz XTVUWVLCLLYHDH-LOSJGSFVSA-N 0 0 446.591 4.328 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015568 568853210 /nfs/dbraw/zinc/85/32/10/568853210.db2.gz UVDDGNQLUWPYPW-HSZRJFAPSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019015702 568853528 /nfs/dbraw/zinc/85/35/28/568853528.db2.gz HGVPXTYBFFOBKS-RBJSKKJNSA-N 0 0 443.591 4.392 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000218224317 568883808 /nfs/dbraw/zinc/88/38/08/568883808.db2.gz LGSDRKUDJVWWJE-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN CCOC(=O)C(=NNc1ccccc1)C(C)N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000102946272 568891233 /nfs/dbraw/zinc/89/12/33/568891233.db2.gz CHONSYOZAGPDFE-KRUVQQTLSA-N 0 0 437.378 4.433 40 30 IIEBRN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)cc2)CC1 ZINC000036627805 569125107 /nfs/dbraw/zinc/12/51/07/569125107.db2.gz JAMVRTCBKUDYAT-QZTJIDSGSA-N 0 0 442.585 4.116 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000006234520 569218587 /nfs/dbraw/zinc/21/85/87/569218587.db2.gz ZHYIFGKGRNYRSO-LPHOPBHVSA-N 0 0 428.602 4.447 40 30 IIEBRN CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC ZINC000010119112 569221393 /nfs/dbraw/zinc/22/13/93/569221393.db2.gz HXRDJWBIWHEIOB-WYMPLXKRSA-N 0 0 425.312 4.458 40 30 IIEBRN CCCCc1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000108574239 569253073 /nfs/dbraw/zinc/25/30/73/569253073.db2.gz KIDJLUDYRSAFPH-QGZVFWFLSA-N 0 0 444.354 4.483 40 30 IIEBRN O=[N+]([O-])c1cccc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000015220052 569261651 /nfs/dbraw/zinc/26/16/51/569261651.db2.gz FRVGCJJLEPIEOV-SSDVNMTOSA-N 0 0 431.364 4.297 40 30 IIEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC ZINC000033598601 569261697 /nfs/dbraw/zinc/26/16/97/569261697.db2.gz HKJBAAYMQUEISK-FBHDLOMBSA-N 0 0 441.709 4.499 40 30 IIEBRN N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O ZINC000409088871 569286935 /nfs/dbraw/zinc/28/69/35/569286935.db2.gz LZDZZOGQFGPAFQ-LPYMAVHISA-N 0 0 427.435 4.369 40 30 IIEBRN C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1cc(F)ccc1F ZINC000114882716 569299784 /nfs/dbraw/zinc/29/97/84/569299784.db2.gz DDFOUSQFMYRUQK-PEBXRYMYSA-N 0 0 437.475 4.243 40 30 IIEBRN O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1 ZINC000003019179 569435575 /nfs/dbraw/zinc/43/55/75/569435575.db2.gz QYHUXGQZUAPUMT-FSJBWODESA-N 0 0 436.265 4.119 40 30 IIEBRN COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc(Br)c1OCC#N ZINC000408984340 569585132 /nfs/dbraw/zinc/58/51/32/569585132.db2.gz GXXQQDOJYXAKPG-UHFFFAOYSA-N 0 0 435.281 4.543 40 30 IIEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)N=C2C)cc1OC ZINC000012412723 518319422 /nfs/dbraw/zinc/31/94/22/518319422.db2.gz BUHIZYIQYMKENN-WOJGMQOQSA-N 0 0 425.282 4.276 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224484109 518777007 /nfs/dbraw/zinc/77/70/07/518777007.db2.gz LYSFGCWSWQYXIQ-UHFFFAOYSA-N 0 0 442.581 4.088 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481014 518778013 /nfs/dbraw/zinc/77/80/13/518778013.db2.gz JIDASVDDEWTYDV-UHFFFAOYSA-N 0 0 432.973 4.389 40 30 IIEBRN CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCOS(C)(=O)=O)c2cccc(Cl)c2)C1 ZINC000088385910 518804547 /nfs/dbraw/zinc/80/45/47/518804547.db2.gz ZMTJLEIJKMAMOU-AEFFLSMTSA-N 0 0 447.981 4.021 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015618 518862008 /nfs/dbraw/zinc/86/20/08/518862008.db2.gz SZTNEGIXUZHGGL-XMMPIXPASA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O ZINC000072391043 518865275 /nfs/dbraw/zinc/86/52/75/518865275.db2.gz QKDWHNSHFIIVMH-RUZDIDTESA-N 0 0 439.559 4.386 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015431 518865570 /nfs/dbraw/zinc/86/55/70/518865570.db2.gz YGNOOEZSAORSQW-XMMPIXPASA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 ZINC000019015696 518921318 /nfs/dbraw/zinc/92/13/18/518921318.db2.gz SGLQAIZMSQXTMB-UFHPHHKVSA-N 0 0 443.591 4.392 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000020633236 518973672 /nfs/dbraw/zinc/97/36/72/518973672.db2.gz YIJRYQBGHVNTBD-HXUWFJFHSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCc1ccc(OC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 ZINC000001703546 519134406 /nfs/dbraw/zinc/13/44/06/519134406.db2.gz ZRYKXAUTAFKRDJ-UHFFFAOYSA-N 0 0 430.526 4.209 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316663 519844314 /nfs/dbraw/zinc/84/43/14/519844314.db2.gz TVXNXQDFMMGVSU-KDAGDKNYSA-N 0 0 442.606 4.044 40 30 IIEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000020608947 521529694 /nfs/dbraw/zinc/52/96/94/521529694.db2.gz NKDXDIHNLWFZOF-QNBCRBJRSA-N 0 0 439.537 4.070 40 30 IIEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000012465274 522009958 /nfs/dbraw/zinc/00/99/58/522009958.db2.gz ZMGAKDNEULERDJ-NKVSQWTQSA-N 0 0 439.324 4.449 40 30 IIEBRN COC(=O)c1ccc(COc2ccc(C=NNc3nc4ccccc4[nH]3)cc2OC)cc1 ZINC000012604565 522045442 /nfs/dbraw/zinc/04/54/42/522045442.db2.gz VJDCNDONFCHQLN-AFUMVMLFSA-N 0 0 430.464 4.383 40 30 IIEBRN COc1cc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013567869 522923516 /nfs/dbraw/zinc/92/35/16/522923516.db2.gz KONHKPFTPRLJKX-KRWDZBQOSA-N 0 0 425.456 4.379 40 30 IIEBRN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C\c5ccccc5)nn4cnc32)cc1 ZINC000095101263 523312266 /nfs/dbraw/zinc/31/22/66/523312266.db2.gz AZKLSTSOUNVANN-ZMFRSBBQSA-N 0 0 426.480 4.244 40 30 IIEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC ZINC000013059402 524109089 /nfs/dbraw/zinc/10/90/89/524109089.db2.gz RMMXHLONTJJVIG-NPMXOYFQSA-N 0 0 447.535 4.260 40 30 IIEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4c5ccccc5[nH]c4n3)sc2C1 ZINC000012484210 524720899 /nfs/dbraw/zinc/72/08/99/524720899.db2.gz OIPGPPUYVHBSCW-LLVKDONJSA-N 0 0 434.550 4.295 40 30 IIEBRN COc1ccc([C@@H]2CC(=O)N(c3ccccc3F)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567863 525236363 /nfs/dbraw/zinc/23/63/63/525236363.db2.gz PFIFYEKFZSGVFJ-HNNXBMFYSA-N 0 0 425.456 4.379 40 30 IIEBRN Cc1ccc(S(=O)(=O)NN=C2Nc3ccc(Cl)cc3[C@@H](c3ccccc3)N2)cc1 ZINC000016310391 525516585 /nfs/dbraw/zinc/51/65/85/525516585.db2.gz KLZWOHDPUWPFEK-HXUWFJFHSA-N 0 0 426.929 4.002 40 30 IIEBRN Cc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3C(F)(F)F)c(C#N)cc2c1 ZINC000035313094 526253839 /nfs/dbraw/zinc/25/38/39/526253839.db2.gz UEAKTGHKCBAKDY-UHFFFAOYSA-N 0 0 448.470 4.214 40 30 IIEBRN N#CCc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000020485419 526483833 /nfs/dbraw/zinc/48/38/33/526483833.db2.gz UOHDHASWKPLUGG-UHFFFAOYSA-N 0 0 425.897 4.459 40 30 IIEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cccc1OC ZINC000408534020 555749314 /nfs/dbraw/zinc/74/93/14/555749314.db2.gz SBDQZWBUSCOEPC-UYRXBGFRSA-N 0 0 438.505 4.243 40 30 IIEBRN CC(C)COc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408598847 555958036 /nfs/dbraw/zinc/95/80/36/555958036.db2.gz BVFYKYUQHCVXCD-PCLIKHOPSA-N 0 0 431.544 4.118 40 30 IIEBRN CC[C@@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000408600767 555969133 /nfs/dbraw/zinc/96/91/33/555969133.db2.gz FZEKDUDFIDINKX-UPMNJHNBSA-N 0 0 431.544 4.261 40 30 IIEBRN COc1c(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408721458 556148475 /nfs/dbraw/zinc/14/84/75/556148475.db2.gz QWOUGKUDODVAOQ-PXNMLYILSA-N 0 0 428.426 4.020 40 30 IIEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OCC)c1 ZINC000008798153 556216349 /nfs/dbraw/zinc/21/63/49/556216349.db2.gz YZINPZPJXSTWCR-WSDLNYQXSA-N 0 0 436.375 4.245 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408750830 556228325 /nfs/dbraw/zinc/22/83/25/556228325.db2.gz SFZKTYAAACAGQR-FMCGGJTJSA-N 0 0 437.412 4.322 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc2c(c1)OCO2 ZINC000408750913 556228399 /nfs/dbraw/zinc/22/83/99/556228399.db2.gz UAWVYOLPSOBYPX-MYKKPKGFSA-N 0 0 436.424 4.142 40 30 IIEBRN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCCC3)n2)cc1 ZINC000008872746 556230007 /nfs/dbraw/zinc/23/00/07/556230007.db2.gz VEKUIHSVOVRBMM-XKZIYDEJSA-N 0 0 438.879 4.223 40 30 IIEBRN C[C@@H]1CN(Cc2nnc(SC(=O)c3ccccc3)n2-c2ccccc2)[C@H](C)C/C1=N/O ZINC000014944630 556459514 /nfs/dbraw/zinc/45/95/14/556459514.db2.gz VATANKJRNTVBNT-VEVZTAFNSA-N 0 0 435.553 4.260 40 30 IIEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504360 556538896 /nfs/dbraw/zinc/53/88/96/556538896.db2.gz MUPMHDASJHXSTR-YPIGHFSNSA-N 0 0 444.578 4.126 40 30 IIEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504358 556538917 /nfs/dbraw/zinc/53/89/17/556538917.db2.gz MUPMHDASJHXSTR-MMVLSQQSSA-N 0 0 444.578 4.126 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224470528 556628299 /nfs/dbraw/zinc/62/82/99/556628299.db2.gz NSVLGAPCARSYDP-UHFFFAOYSA-N 0 0 434.561 4.302 40 30 IIEBRN N#C[C@H](c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 ZINC000016806703 556644518 /nfs/dbraw/zinc/64/45/18/556644518.db2.gz JOLVVGVEJAWERF-HSZRJFAPSA-N 0 0 440.528 4.231 40 30 IIEBRN COc1cc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1OC(C)=O ZINC000013915530 556661815 /nfs/dbraw/zinc/66/18/15/556661815.db2.gz QTHALVPQKODNCP-AYKLPDECSA-N 0 0 436.460 4.384 40 30 IIEBRN C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224900969 556664427 /nfs/dbraw/zinc/66/44/27/556664427.db2.gz XIIKHTIOLSWZPV-UHFFFAOYSA-N 0 0 443.750 4.442 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccco1 ZINC000170295439 556692337 /nfs/dbraw/zinc/69/23/37/556692337.db2.gz OSUXCLANVREZSE-GOSISDBHSA-N 0 0 448.313 4.436 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC(C)=O ZINC000408762107 556699155 /nfs/dbraw/zinc/69/91/55/556699155.db2.gz JDHWMCXPBKYRQU-YVLHZVERSA-N 0 0 447.310 4.275 40 30 IIEBRN O=[N+]([O-])c1ccccc1C=NN=c1nc(Nc2ccc(F)cc2)[nH]c(N2CCCCC2)n1 ZINC000008384866 556841133 /nfs/dbraw/zinc/84/11/33/556841133.db2.gz VBVPQGPZGLEJNH-OEAKJJBVSA-N 0 0 436.451 4.099 40 30 IIEBRN O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NC[C@@H]1CCCO1 ZINC000408816906 556864058 /nfs/dbraw/zinc/86/40/58/556864058.db2.gz VKKMZJBGWAXVJK-CMBCABCVSA-N 0 0 435.293 4.013 40 30 IIEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 ZINC000408862787 556872720 /nfs/dbraw/zinc/87/27/20/556872720.db2.gz MFETWNKCADRLCY-SXGWCWSVSA-N 0 0 449.326 4.372 40 30 IIEBRN COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CCCC2=O ZINC000408895479 556880927 /nfs/dbraw/zinc/88/09/27/556880927.db2.gz HVMAJGBWVCIKEF-UHFFFAOYSA-N 0 0 431.916 4.114 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905722 556884082 /nfs/dbraw/zinc/88/40/82/556884082.db2.gz CWZRJEIMGNCBSS-WBCKRXDOSA-N 0 0 425.466 4.314 40 30 IIEBRN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 ZINC000408909600 556887338 /nfs/dbraw/zinc/88/73/38/556887338.db2.gz HJXUJNDHDXGOFR-MYKKPKGFSA-N 0 0 439.859 4.415 40 30 IIEBRN CCOCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N/c1ccccc1 ZINC000408929501 556893830 /nfs/dbraw/zinc/89/38/30/556893830.db2.gz KGXPFMVDEOEOSA-UVOXWLTBSA-N 0 0 428.510 4.050 40 30 IIEBRN O=[N+]([O-])c1ccc(COc2ccccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408937038 556894838 /nfs/dbraw/zinc/89/48/38/556894838.db2.gz HNXZNTKATAPUIM-MTJSOVHGSA-N 0 0 437.368 4.436 40 30 IIEBRN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1O ZINC000408977905 556907106 /nfs/dbraw/zinc/90/71/06/556907106.db2.gz ZAUZXFQFWMYHJI-BHGWPJFGSA-N 0 0 446.419 4.411 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC ZINC000408994689 556913308 /nfs/dbraw/zinc/91/33/08/556913308.db2.gz ZQAZBTKQVKBEAK-MOSHPQCFSA-N 0 0 440.521 4.227 40 30 IIEBRN COc1cccc(/C=C2/C(C)=NN(c3c(F)c(F)c(F)c(F)c3F)C2=O)c1OCC#N ZINC000409035860 556928515 /nfs/dbraw/zinc/92/85/15/556928515.db2.gz UJIOJKGANDESGK-FLIBITNWSA-N 0 0 437.324 4.099 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1 ZINC000409052076 556933402 /nfs/dbraw/zinc/93/34/02/556933402.db2.gz QBMBCUVJMDJWLX-HKWRFOASSA-N 0 0 449.528 4.421 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O ZINC000409075079 556943555 /nfs/dbraw/zinc/94/35/55/556943555.db2.gz TXSPEDOUGVTBHX-LDADJPATSA-N 0 0 442.468 4.074 40 30 IIEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1F ZINC000409081809 556947597 /nfs/dbraw/zinc/94/75/97/556947597.db2.gz IBIGMVDJKMCSDO-UDWIEESQSA-N 0 0 440.496 4.248 40 30 IIEBRN COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409089893 556951334 /nfs/dbraw/zinc/95/13/34/556951334.db2.gz KYKOHNNTIPZCNT-AUWJEWJLSA-N 0 0 442.276 4.086 40 30 IIEBRN CCOCCN1C(=O)/C(=C\c2cc3c(cc2OCC)OCO3)SC1=Nc1ccccc1 ZINC000409108728 556959825 /nfs/dbraw/zinc/95/98/25/556959825.db2.gz XLAONWDJYPJOCA-ZIHRUFSKSA-N 0 0 440.521 4.455 40 30 IIEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1 ZINC000409124995 556964713 /nfs/dbraw/zinc/96/47/13/556964713.db2.gz ILQJNJBHCDGFJM-UHFFFAOYSA-N 0 0 441.487 4.377 40 30 IIEBRN Brc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)c(Br)c1 ZINC000409187036 556988041 /nfs/dbraw/zinc/98/80/41/556988041.db2.gz LFPCVEWNAZOKOI-ODCIPOBUSA-N 0 0 436.107 4.264 40 30 IIEBRN CC(=NNc1nnc(SCC(=O)Nc2nc3ccccc3s2)[nH]1)c1cccs1 ZINC000020159935 556993689 /nfs/dbraw/zinc/99/36/89/556993689.db2.gz XJHWEXLXSYTNHF-UFFVCSGVSA-N 0 0 429.556 4.043 40 30 IIEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(CCC)CCC)C1=O ZINC000409200362 556999550 /nfs/dbraw/zinc/99/95/50/556999550.db2.gz IEAKGTHOEHNTDK-AQTBWJFISA-N 0 0 434.945 4.037 40 30 IIEBRN O=C(COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1)N1CCOCC1 ZINC000409238938 557020311 /nfs/dbraw/zinc/02/03/11/557020311.db2.gz XGKMMSDODHQYNE-WSDLNYQXSA-N 0 0 437.721 4.091 40 30 IIEBRN O=C(COc1c(Br)cc(/C=N\O)cc1Br)Nc1ccccc1 ZINC000409267609 557039574 /nfs/dbraw/zinc/03/95/74/557039574.db2.gz ONUQHPJQYVJDGQ-LSCVHKIXSA-N 0 0 428.080 4.037 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 ZINC000409280246 557046105 /nfs/dbraw/zinc/04/61/05/557046105.db2.gz KOOMQDZHMALSAZ-UHFFFAOYSA-N 0 0 433.265 4.481 40 30 IIEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC ZINC000409282208 557047430 /nfs/dbraw/zinc/04/74/30/557047430.db2.gz PBRDISBCROAPKK-UHFFFAOYSA-N 0 0 436.693 4.020 40 30 IIEBRN COc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409294074 557050765 /nfs/dbraw/zinc/05/07/65/557050765.db2.gz NIZULZKKGKVBDI-UHFFFAOYSA-N 0 0 443.345 4.239 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 ZINC000409309298 557056922 /nfs/dbraw/zinc/05/69/22/557056922.db2.gz FFFAXUMMSHBRPF-UHFFFAOYSA-N 0 0 442.313 4.309 40 30 IIEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1 ZINC000409305541 557058535 /nfs/dbraw/zinc/05/85/35/557058535.db2.gz NMGIZNIHGULAFR-UHFFFAOYSA-N 0 0 442.313 4.264 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409327547 557062032 /nfs/dbraw/zinc/06/20/32/557062032.db2.gz KSIIYWKYDSFCQS-QGZVFWFLSA-N 0 0 449.580 4.248 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409329060 557063467 /nfs/dbraw/zinc/06/34/67/557063467.db2.gz CMSDCJQZKICUOF-QGZVFWFLSA-N 0 0 449.580 4.248 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000409334974 557072211 /nfs/dbraw/zinc/07/22/11/557072211.db2.gz YKAAPMGTXDIMJG-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(OC)cc1 ZINC000409339221 557074358 /nfs/dbraw/zinc/07/43/58/557074358.db2.gz FUFPYNOXTSWKKU-UHFFFAOYSA-N 0 0 439.497 4.087 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000409351385 557079034 /nfs/dbraw/zinc/07/90/34/557079034.db2.gz ULOLGMWWXVRVIA-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN N#Cc1ccccc1COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409363441 557082978 /nfs/dbraw/zinc/08/29/78/557082978.db2.gz WOSVMQYAKSJCIX-UHFFFAOYSA-N 0 0 430.851 4.088 40 30 IIEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccccc1Cl ZINC000409362862 557083144 /nfs/dbraw/zinc/08/31/44/557083144.db2.gz SHDBEOQXKVPQOI-UHFFFAOYSA-N 0 0 435.867 4.225 40 30 IIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1cccc(Br)c1 ZINC000409356367 557084248 /nfs/dbraw/zinc/08/42/48/557084248.db2.gz MXTARQXOHIUSPT-UHFFFAOYSA-N 0 0 437.297 4.154 40 30 IIEBRN C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000409358768 557085642 /nfs/dbraw/zinc/08/56/42/557085642.db2.gz GOMBWAHULARFTH-UHFFFAOYSA-N 0 0 435.575 4.224 40 30 IIEBRN Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cn(CC#N)c3ccccc23)C1=O ZINC000409382678 557091494 /nfs/dbraw/zinc/09/14/94/557091494.db2.gz NJJSULFKINZUPK-NDENLUEZSA-N 0 0 444.516 4.457 40 30 IIEBRN COC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409401957 557102235 /nfs/dbraw/zinc/10/22/35/557102235.db2.gz FUKMBUMNNSDMTD-UHFFFAOYSA-N 0 0 447.878 4.151 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000101188852 557121567 /nfs/dbraw/zinc/12/15/67/557121567.db2.gz GLYBGMYRIKXLOY-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C=CCSC1=NN2[C@@H](c3ccccc3N(C(=O)CC)[C@@H]2c2ccccc2Cl)C(=O)N1 ZINC000588229378 557156018 /nfs/dbraw/zinc/15/60/18/557156018.db2.gz YWPACKGCEVAIGR-FPOVZHCZSA-N 0 0 440.956 4.459 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1 ZINC000009449013 557189149 /nfs/dbraw/zinc/18/91/49/557189149.db2.gz MXGRWIIBJVPKLP-UHFFFAOYSA-N 0 0 429.889 4.424 40 30 IIEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000223502843 557229245 /nfs/dbraw/zinc/22/92/45/557229245.db2.gz CFRFFGWHISXHNW-VWLOTQADSA-N 0 0 432.495 4.277 40 30 IIEBRN CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(OC)cc3)N(COC)C1=O)OCO2 ZINC000100358036 557258638 /nfs/dbraw/zinc/25/86/38/557258638.db2.gz VLJWKJKJVUZLLS-HJRPOWRUSA-N 0 0 442.493 4.031 40 30 IIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1cccc(C)c1 ZINC000102962460 557311082 /nfs/dbraw/zinc/31/10/82/557311082.db2.gz OMZVIAVFGZEJFF-NVWMPKGRSA-N 0 0 439.537 4.159 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1C ZINC000014081902 557418615 /nfs/dbraw/zinc/41/86/15/557418615.db2.gz SUJDHZXSFRQEHV-UHFFFAOYSA-N 0 0 436.537 4.347 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1F ZINC000014133395 557422066 /nfs/dbraw/zinc/42/20/66/557422066.db2.gz DGDBUMOGFSNMHX-UHFFFAOYSA-N 0 0 426.517 4.475 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000014133416 557422134 /nfs/dbraw/zinc/42/21/34/557422134.db2.gz JZWSSSLDHWMUOH-UHFFFAOYSA-N 0 0 436.581 4.057 40 30 IIEBRN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000020059144 557515081 /nfs/dbraw/zinc/51/50/81/557515081.db2.gz FAFUYSQBPAULSL-JBEBIEQOSA-N 0 0 447.535 4.260 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2F)C2=C(C[C@@H](C)[C@@H](C(=O)OCC)C2=O)N1 ZINC000028641014 557727487 /nfs/dbraw/zinc/72/74/87/557727487.db2.gz XTCPQGMXPXEZJO-JSNMRZPZSA-N 0 0 443.515 4.172 40 30 IIEBRN Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000226063365 557803509 /nfs/dbraw/zinc/80/35/09/557803509.db2.gz RVBJXLRVABCMLU-UHFFFAOYSA-N 0 0 447.560 4.199 40 30 IIEBRN O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000059483077 557825071 /nfs/dbraw/zinc/82/50/71/557825071.db2.gz FNOCNZHUILGULF-XSFVSMFZSA-N 0 0 439.876 4.452 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000059535839 557827458 /nfs/dbraw/zinc/82/74/58/557827458.db2.gz 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IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015439 568852722 /nfs/dbraw/zinc/85/27/22/568852722.db2.gz ZOUGBHMYUZQRBA-VWLOTQADSA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015468 568852825 /nfs/dbraw/zinc/85/28/25/568852825.db2.gz HJMOMQNZLMRBTE-RUZDIDTESA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2cccnc2)C1 ZINC000019015924 568853351 /nfs/dbraw/zinc/85/33/51/568853351.db2.gz PELVCTZGLBPBSQ-MHZLTWQESA-N 0 0 443.522 4.265 40 30 IIEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)S(C)(=O)=O ZINC000218390223 568883777 /nfs/dbraw/zinc/88/37/77/568883777.db2.gz IKQOIYGTUCFEGT-UHFFFAOYSA-N 0 0 434.517 4.122 40 30 IIEBRN Cc1cc(C)nc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)n1 ZINC000014013659 568892878 /nfs/dbraw/zinc/89/28/78/568892878.db2.gz CIHJMPQYSCXJPD-VULFUBBASA-N 0 0 436.475 4.499 40 30 IIEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F 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ZINC000408726370 556156351 /nfs/dbraw/zinc/15/63/51/556156351.db2.gz SJMUPQUULYMOLW-XFFZJAGNSA-N 0 0 430.654 4.429 40 30 IIEBRN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 ZINC000408741261 556213732 /nfs/dbraw/zinc/21/37/32/556213732.db2.gz HTUKTJULIFEAMP-WSDLNYQXSA-N 0 0 437.412 4.143 40 30 IIEBRN COC(=O)c1ccc(Cl)c(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)c1 ZINC000408751015 556228313 /nfs/dbraw/zinc/22/83/13/556228313.db2.gz VKESVMUYRXWERK-RMORIDSASA-N 0 0 427.848 4.283 40 30 IIEBRN Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cc(Br)ccc2O)S1 ZINC000408752981 556231529 /nfs/dbraw/zinc/23/15/29/556231529.db2.gz MSXRZMQLPFJRBO-OVCLIPMQSA-N 0 0 434.271 4.263 40 30 IIEBRN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(SCCO)c([N+](=O)[O-])c1 ZINC000032124811 556533634 /nfs/dbraw/zinc/53/36/34/556533634.db2.gz AQSQAIOUCNIVPQ-MHWRWJLKSA-N 0 0 435.914 4.224 40 30 IIEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504346 556538890 /nfs/dbraw/zinc/53/88/90/556538890.db2.gz JRIUPLSQKUHYQP-ANUZPMASSA-N 0 0 444.578 4.126 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639275 556543865 /nfs/dbraw/zinc/54/38/65/556543865.db2.gz NXSYEHUHIDJRCY-OZBMMWBBSA-N 0 0 435.398 4.031 40 30 IIEBRN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2/C(=N/O)c2ccccc2)cc1 ZINC000016321376 556600343 /nfs/dbraw/zinc/60/03/43/556600343.db2.gz HBRCOLXFNFUGQI-DARPEHSRSA-N 0 0 443.912 4.326 40 30 IIEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)S2)cc1 ZINC000016440260 556607568 /nfs/dbraw/zinc/60/75/68/556607568.db2.gz YTWIRGUKSGAOAG-OQLLNIDSSA-N 0 0 435.299 4.064 40 30 IIEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000016678158 556622877 /nfs/dbraw/zinc/62/28/77/556622877.db2.gz ZLABZBXYWJEJNO-NRFANRHFSA-N 0 0 448.475 4.133 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccs1 ZINC000170166242 556691511 /nfs/dbraw/zinc/69/15/11/556691511.db2.gz 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C=CCOc1ccc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1I ZINC000408856425 556870977 /nfs/dbraw/zinc/87/09/77/556870977.db2.gz IKCAWNAYBJVFLS-YXKDWKSPSA-N 0 0 442.322 4.168 40 30 IIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1 ZINC000408880147 556876318 /nfs/dbraw/zinc/87/63/18/556876318.db2.gz GCEVWYMWALTKHU-MFOYZWKCSA-N 0 0 434.901 4.266 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 ZINC000222508094 556876932 /nfs/dbraw/zinc/87/69/32/556876932.db2.gz KMTSFSFHSXFDKE-IBGZPJMESA-N 0 0 440.924 4.227 40 30 IIEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)s1 ZINC000222535970 556878736 /nfs/dbraw/zinc/87/87/36/556878736.db2.gz AXDLMOUQPZPOAE-UHFFFAOYSA-N 0 0 446.579 4.178 40 30 IIEBRN O=C(Oc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cn1)c1ccccc1 ZINC000408890980 556879077 /nfs/dbraw/zinc/87/90/77/556879077.db2.gz JNDKJJWBUZYHEZ-SSDVNMTOSA-N 0 0 441.241 4.418 40 30 IIEBRN C=CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000408909398 556887331 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430.504 4.352 40 30 IIEBRN COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1C ZINC000409018597 556920049 /nfs/dbraw/zinc/92/00/49/556920049.db2.gz HUENKZLDAUHPKZ-MYYYXRDXSA-N 0 0 448.548 4.342 40 30 IIEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC ZINC000409029597 556925216 /nfs/dbraw/zinc/92/52/16/556925216.db2.gz AYDMMNSRCBWSMA-XYOKQWHBSA-N 0 0 436.336 4.209 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC ZINC000409037990 556927569 /nfs/dbraw/zinc/92/75/69/556927569.db2.gz OHLVCOVULCKODK-DHDCSXOGSA-N 0 0 440.384 4.327 40 30 IIEBRN CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1O ZINC000409042129 556929497 /nfs/dbraw/zinc/92/94/97/556929497.db2.gz BLIDOBWNZKZUKU-SQFVCTCFSA-N 0 0 427.114 4.267 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(F)cc2)C1=O ZINC000409053982 556938099 /nfs/dbraw/zinc/93/80/99/556938099.db2.gz PHLMWTHMDGDVTL-WJDWOHSUSA-N 0 0 431.872 4.341 40 30 IIEBRN Fc1cnc(N=NCc2ccc(Sc3ccc(Cl)cc3)o2)nc1N1CCOCC1 ZINC000409079628 556948957 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CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])c(OC)cc2OC)S/C1=N/c1ccc(F)cc1 ZINC000409243682 557033503 /nfs/dbraw/zinc/03/35/03/557033503.db2.gz ZLOUEQOJOPKRLV-NPTABWGZSA-N 0 0 431.445 4.375 40 30 IIEBRN O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1 ZINC000409251483 557036589 /nfs/dbraw/zinc/03/65/89/557036589.db2.gz QRBNDIFNFPVQME-UHFFFAOYSA-N 0 0 442.515 4.405 40 30 IIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409278267 557044932 /nfs/dbraw/zinc/04/49/32/557044932.db2.gz CIRDTOQIUFXXQZ-UHFFFAOYSA-N 0 0 429.274 4.247 40 30 IIEBRN CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409278613 557045272 /nfs/dbraw/zinc/04/52/72/557045272.db2.gz GJXQNYBLPODKEG-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409283318 557048212 /nfs/dbraw/zinc/04/82/12/557048212.db2.gz PEHVJXZGSMNIRO-UHFFFAOYSA-N 0 0 428.536 4.404 40 30 IIEBRN COc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 ZINC000409283736 557048502 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C#CCOc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409300685 557055647 /nfs/dbraw/zinc/05/56/47/557055647.db2.gz YDUQIIMPVNVJPW-UHFFFAOYSA-N 0 0 430.689 4.015 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 ZINC000409317088 557060637 /nfs/dbraw/zinc/06/06/37/557060637.db2.gz OPEWAEIUVIRESQ-UHFFFAOYSA-N 0 0 429.318 4.187 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC ZINC000409316862 557060643 /nfs/dbraw/zinc/06/06/43/557060643.db2.gz NLQCJFCYXZIUPT-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 ZINC000409319381 557061312 /nfs/dbraw/zinc/06/13/12/557061312.db2.gz FFOPTMXUCVUYIP-AWEZNQCLSA-N 0 0 439.313 4.457 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CCC)C2=O)cc1OC ZINC000409332421 557065751 /nfs/dbraw/zinc/06/57/51/557065751.db2.gz RKAQIMKFKUCBND-GXDHUFHOSA-N 0 0 426.357 4.081 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000409341991 557069696 /nfs/dbraw/zinc/06/96/96/557069696.db2.gz AZIRNNNPXQTAHL-NRFANRHFSA-N 0 0 449.580 4.322 40 30 IIEBRN C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000409361709 557082554 /nfs/dbraw/zinc/08/25/54/557082554.db2.gz PNXQNDISDPLZFO-UHFFFAOYSA-N 0 0 438.622 4.349 40 30 IIEBRN C=C1C(C(=O)OC)=C(NNc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1 ZINC000409357249 557084513 /nfs/dbraw/zinc/08/45/13/557084513.db2.gz PNBJANFMUQDMAG-QJOMJCCJSA-N 0 0 448.704 4.364 40 30 IIEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1OC ZINC000409408665 557108017 /nfs/dbraw/zinc/10/80/17/557108017.db2.gz YZYHAZGSASRCOB-UHFFFAOYSA-N 0 0 429.476 4.362 40 30 IIEBRN CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000002938184 557135500 /nfs/dbraw/zinc/13/55/00/557135500.db2.gz IKONLAFXVUXEGK-KSSFIOAISA-N 0 0 439.375 4.094 40 30 IIEBRN CCCCCCCSC1=NC(=O)C2c3ccccc3N[C@@H](C3=CC(=O)C(=O)C=C3)N2N1 ZINC000588226750 557153770 /nfs/dbraw/zinc/15/37/70/557153770.db2.gz YJYRNCUQTLNCMQ-OAQYLSRUSA-N 0 0 438.553 4.137 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000012891146 557262747 /nfs/dbraw/zinc/26/27/47/557262747.db2.gz JOMAEHBZUXNYRX-DQNSNVSZSA-N 0 0 448.556 4.159 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316666 557290550 /nfs/dbraw/zinc/29/05/50/557290550.db2.gz TVXNXQDFMMGVSU-DGACYOFESA-N 0 0 442.606 4.044 40 30 IIEBRN CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)n1 ZINC000013509421 557331364 /nfs/dbraw/zinc/33/13/64/557331364.db2.gz MRSCXDALFWJJCU-UHFFFAOYSA-N 0 0 440.550 4.016 40 30 IIEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c1 ZINC000026115364 557442716 /nfs/dbraw/zinc/44/27/16/557442716.db2.gz PACAHGUTYMUWDJ-UHFFFAOYSA-N 0 0 432.567 4.010 40 30 IIEBRN CCOc1ccc2nc(Sc3ccc(/C=N/n4nccn4)cc3[N+](=O)[O-])sc2c1 ZINC000059488120 557825416 /nfs/dbraw/zinc/82/54/16/557825416.db2.gz GIMNDSMFLRDOTB-SRZZPIQSSA-N 0 0 426.483 4.228 40 30 IIEBRN C=C(C)[C@@H](O)Cc1c(O)c2c(occ(-c3ccc(O)cc3O)c2=O)c2c1OC(C)(C)C=C2 ZINC000225461314 560043169 /nfs/dbraw/zinc/04/31/69/560043169.db2.gz RXHIWXYUYMRPNR-SFHVURJKSA-N 0 0 436.460 4.241 40 30 biogenic,in-vitro IIEBRN CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000019499701 563022717 /nfs/dbraw/zinc/02/27/17/563022717.db2.gz SNHUPQITEQPEFG-DEOSSOPVSA-N 0 0 443.599 4.218 40 30 IIEBRN Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCC[N@@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000585294609 568633195 /nfs/dbraw/zinc/63/31/95/568633195.db2.gz SGQKPHTUPFPTGO-JOCHJYFZSA-N 0 0 428.496 4.221 40 30 IIEBRN N#Cc1c(F)cccc1NC(=O)CN1CCC(c2cccc(Nc3ccccn3)n2)CC1 ZINC000257270241 568697876 /nfs/dbraw/zinc/69/78/76/568697876.db2.gz MTHAMLMJIRLJGQ-UHFFFAOYSA-N 0 0 430.487 4.049 40 30 IIEBRN COc1ccc(CCNC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)cc1OC ZINC000034791518 568738115 /nfs/dbraw/zinc/73/81/15/568738115.db2.gz DVWQAWHYAZKMJL-UHFFFAOYSA-N 0 0 435.549 4.192 40 30 IIEBRN C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354956 568781104 /nfs/dbraw/zinc/78/11/04/568781104.db2.gz SVHCJYWYLNGGMD-AWEZNQCLSA-N 0 0 449.507 4.477 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 ZINC000220254157 568795666 /nfs/dbraw/zinc/79/56/66/568795666.db2.gz INYWOIBIDQDMNX-CYBMUJFWSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 ZINC000019235513 568853523 /nfs/dbraw/zinc/85/35/23/568853523.db2.gz LBSAZCMXUTVJDC-NDEPHWFRSA-N 0 0 439.559 4.434 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 ZINC000218491546 568883985 /nfs/dbraw/zinc/88/39/85/568883985.db2.gz XRVZLFYDNWBMDZ-CYBMUJFWSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCC3CC3)c2)CCOCC1 ZINC000257223665 568921957 /nfs/dbraw/zinc/92/19/57/568921957.db2.gz DYJOFSVNXSEKJT-UHFFFAOYSA-N 0 0 432.564 4.135 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1cccc(C)c1 ZINC000022010793 569241716 /nfs/dbraw/zinc/24/17/16/569241716.db2.gz SLGIUKSKKJLIEO-UHFFFAOYSA-N 0 0 439.497 4.087 40 30 IIEBRN CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCCC1 ZINC000026120053 569242460 /nfs/dbraw/zinc/24/24/60/569242460.db2.gz XCDFHWJSGHVVPL-UHFFFAOYSA-N 0 0 443.594 4.292 40 30 IIEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000035252671 569248490 /nfs/dbraw/zinc/24/84/90/569248490.db2.gz JSPMNSCWBFJALH-INIZCTEOSA-N 0 0 437.525 4.464 40 30 IIEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000035151623 569261962 /nfs/dbraw/zinc/26/19/62/569261962.db2.gz WYSNWLXYDSDWHY-OYKKKHCWSA-N 0 0 435.436 4.172 40 30 IIEBRN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3c4ccccc4C(=O)C3=O)sc2C1 ZINC000408580086 569286410 /nfs/dbraw/zinc/28/64/10/569286410.db2.gz ABBHOXSHGUYYNQ-AWEZNQCLSA-N 0 0 435.549 4.329 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OCC)c1 ZINC000261361601 569315485 /nfs/dbraw/zinc/31/54/85/569315485.db2.gz AFYLBUVVMOVQTO-LJQANCHMSA-O 0 0 443.936 4.145 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OCCC ZINC000261362980 569315672 /nfs/dbraw/zinc/31/56/72/569315672.db2.gz FPAXZIUVWXCQSF-HSZRJFAPSA-O 0 0 449.556 4.117 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669951 569406577 /nfs/dbraw/zinc/40/65/77/569406577.db2.gz XAYKCJONAIAFOJ-WOIUINJBSA-N 0 0 449.956 4.051 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218667245 569459053 /nfs/dbraw/zinc/45/90/53/569459053.db2.gz GXZVGRWITQNYCC-KNKQGSTJSA-N 0 0 449.956 4.051 40 30 IIEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccncc1 ZINC000040161284 518452535 /nfs/dbraw/zinc/45/25/35/518452535.db2.gz VWSHSNNXEZKMML-XKZIYDEJSA-N 0 0 445.888 4.280 40 30 IIEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000224739513 518803601 /nfs/dbraw/zinc/80/36/01/518803601.db2.gz IZQBMYMXPVFLHK-UHFFFAOYSA-N 0 0 438.343 4.316 40 30 IIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cccc(C)c1 ZINC000012482651 518846270 /nfs/dbraw/zinc/84/62/70/518846270.db2.gz OMZVIAVFGZEJFF-TWMRLEJJSA-N 0 0 439.537 4.159 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015651 518862013 /nfs/dbraw/zinc/86/20/13/518862013.db2.gz ISJBCQRMVYPPTQ-XMMPIXPASA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC ZINC000020633292 518974106 /nfs/dbraw/zinc/97/41/06/518974106.db2.gz UPGIVRHHISDWDU-QFIPXVFZSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3c(C)cccc3C)S2(=O)=O)cc1 ZINC000225951461 519039318 /nfs/dbraw/zinc/03/93/18/519039318.db2.gz VDYPXYFWEXQYQY-HSZRJFAPSA-N 0 0 428.554 4.196 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)Oc1ccccc1 ZINC000032604391 519221062 /nfs/dbraw/zinc/22/10/62/519221062.db2.gz XBENRIVTKBZFAD-HNNXBMFYSA-N 0 0 438.509 4.064 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@@H](C)[C@H](C(=O)OCC)C2=O)N1 ZINC000036058414 519893508 /nfs/dbraw/zinc/89/35/08/519893508.db2.gz KPJUJMJZSGHQRK-VOBQZIQPSA-N 0 0 443.515 4.172 40 30 IIEBRN CCOc1ccc2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 ZINC000035314990 521305973 /nfs/dbraw/zinc/30/59/73/521305973.db2.gz XZTTZNQSIPRBQX-UHFFFAOYSA-N 0 0 439.313 4.110 40 30 IIEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)c(C)c1 ZINC000013388840 521528368 /nfs/dbraw/zinc/52/83/68/521528368.db2.gz YKSSLJJKWBVOHZ-LRVSTDGRSA-N 0 0 439.537 4.209 40 30 IIEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000036638582 521901421 /nfs/dbraw/zinc/90/14/21/521901421.db2.gz MUPMHDASJHXSTR-AMICBMMDSA-N 0 0 444.578 4.126 40 30 IIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000017025357 521993542 /nfs/dbraw/zinc/99/35/42/521993542.db2.gz IJFPGJOPQNSNAE-LPYMAVHISA-N 0 0 436.380 4.177 40 30 IIEBRN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O ZINC000253404157 522960845 /nfs/dbraw/zinc/96/08/45/522960845.db2.gz HRWUCBPYVWTHLA-LYUVJKPTSA-N 0 0 444.439 4.467 40 30 IIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc2cc1OC ZINC000035288748 523056291 /nfs/dbraw/zinc/05/62/91/523056291.db2.gz LWZSZXCWSDNPOS-UHFFFAOYSA-N 0 0 448.548 4.455 40 30 IIEBRN COc1ccc(C(=O)/C=C2/C(=O)N(c3ccccc3)C(=N)N2c2ccccc2)cc1OC ZINC000036033896 523542028 /nfs/dbraw/zinc/54/20/28/523542028.db2.gz WTPICJHYWSZHFG-DYPKDDNMSA-N 0 0 427.460 4.259 40 30 IIEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000138618034 524008002 /nfs/dbraw/zinc/00/80/02/524008002.db2.gz AIPDHJPPNYVCHT-YRWWLWIFSA-N 0 0 431.554 4.011 40 30 IIEBRN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C ZINC000013425275 524329012 /nfs/dbraw/zinc/32/90/12/524329012.db2.gz LLFGZCOZCZQZLU-VFOOBRQFSA-N 0 0 448.342 4.048 40 30 IIEBRN COc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091549 524533267 /nfs/dbraw/zinc/53/32/67/524533267.db2.gz KYIGIDXADYNZPZ-NRFANRHFSA-N 0 0 430.416 4.386 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2C)cc1 ZINC000224208243 525499539 /nfs/dbraw/zinc/49/95/39/525499539.db2.gz MDZRDIGPYPNBRM-UHFFFAOYSA-N 0 0 433.533 4.447 40 30 IIEBRN Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 ZINC000095101262 525680177 /nfs/dbraw/zinc/68/01/77/525680177.db2.gz FTSVNUNWBPMJOJ-KALUYTGESA-N 0 0 431.887 4.284 40 30 IIEBRN Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 ZINC000095101270 525681211 /nfs/dbraw/zinc/68/12/11/525681211.db2.gz YXEZZISPGISJKW-KALUYTGESA-N 0 0 431.887 4.284 40 30 IIEBRN COc1cccc(NC(=O)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 ZINC000035292295 526186832 /nfs/dbraw/zinc/18/68/32/526186832.db2.gz MYQBCKHWJYVKAX-UHFFFAOYSA-N 0 0 429.524 4.476 40 30 IIEBRN NC(=O)C(=NNc1ccc(Cl)cc1)C1=NC(=O)C(=NNc2ccc(Cl)cc2)S1 ZINC000016427921 526829056 /nfs/dbraw/zinc/82/90/56/526829056.db2.gz RKSGKSUEYOSJBC-JCXKVVHJSA-N 0 0 435.296 4.394 40 30 IIEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@@H]2CC1 ZINC000033957563 527118083 /nfs/dbraw/zinc/11/80/83/527118083.db2.gz LBAJQQNSBUZYPU-ISQGPSSNSA-N 0 0 428.517 4.132 40 30 IIEBRN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 ZINC000035147405 555892278 /nfs/dbraw/zinc/89/22/78/555892278.db2.gz JQCAADLXMCSAQE-KRWDZBQOSA-N 0 0 444.278 4.210 40 30 IIEBRN C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1OC ZINC000408568075 555911340 /nfs/dbraw/zinc/91/13/40/555911340.db2.gz HOBGSTTWNJRLMX-MRXNPFEDSA-N 0 0 429.270 4.360 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1 ZINC000408573956 555924619 /nfs/dbraw/zinc/92/46/19/555924619.db2.gz UGAXXOHDWZZTQR-OAQYLSRUSA-N 0 0 438.509 4.097 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408623013 555992062 /nfs/dbraw/zinc/99/20/62/555992062.db2.gz CIDABJVZVHUHQU-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(F)c2)c1 ZINC000408702807 556107136 /nfs/dbraw/zinc/10/71/36/556107136.db2.gz RFUHJEYQNHRKBM-OAQYLSRUSA-N 0 0 427.472 4.228 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(F)c2)c1 ZINC000408702805 556107153 /nfs/dbraw/zinc/10/71/53/556107153.db2.gz RFUHJEYQNHRKBM-NRFANRHFSA-N 0 0 427.472 4.228 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 ZINC000408702235 556108802 /nfs/dbraw/zinc/10/88/02/556108802.db2.gz LXGBHQRIZSXJMN-UHFFFAOYSA-N 0 0 434.945 4.332 40 30 IIEBRN OCCOc1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn21 ZINC000408719509 556145076 /nfs/dbraw/zinc/14/50/76/556145076.db2.gz MXDNJBYCXDEEPQ-LPYMAVHISA-N 0 0 426.270 4.479 40 30 IIEBRN COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 ZINC000408752468 556236101 /nfs/dbraw/zinc/23/61/01/556236101.db2.gz IKAVCZGTDGQVNF-XNTDXEJSSA-N 0 0 436.274 4.191 40 30 IIEBRN CCN(CC)c1nc(N=NC=CCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000014920306 556458761 /nfs/dbraw/zinc/45/87/61/556458761.db2.gz OCAQREHWXGUBKZ-IIXAAWDWSA-N 0 0 432.488 4.481 40 30 IIEBRN C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224967013 556668974 /nfs/dbraw/zinc/66/89/74/556668974.db2.gz OZTYRYOJRQYNAJ-UHFFFAOYSA-N 0 0 430.309 4.170 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 ZINC000018009768 556681558 /nfs/dbraw/zinc/68/15/58/556681558.db2.gz RAVWGTMMHGUMOM-LPCFMYKTSA-N 0 0 429.501 4.270 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000676154 556691838 /nfs/dbraw/zinc/69/18/38/556691838.db2.gz AREDTRPRKHCILQ-DEOSSOPVSA-N 0 0 448.519 4.319 40 30 IIEBRN O=S(=O)(NCc1ccc(/C=N/c2ccccc2F)o1)c1ccc(Br)cc1 ZINC000408767504 556830030 /nfs/dbraw/zinc/83/00/30/556830030.db2.gz LTXZCWHMTMVMGB-SRZZPIQSSA-N 0 0 437.290 4.410 40 30 IIEBRN CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1CC ZINC000408784466 556855561 /nfs/dbraw/zinc/85/55/61/556855561.db2.gz RKJWZNOBBNDPCR-WMOWQXFYSA-N 0 0 438.597 4.243 40 30 IIEBRN C#CCOc1c(Cl)cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408794563 556856907 /nfs/dbraw/zinc/85/69/07/556856907.db2.gz IYJRNBBMHLNJQV-FQEVSTJZSA-N 0 0 449.890 4.102 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)SC1=S ZINC000408807249 556859305 /nfs/dbraw/zinc/85/93/05/556859305.db2.gz COCQNJJDOKOKDI-ZDLGFXPLSA-N 0 0 429.523 4.398 40 30 IIEBRN COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(I)o2)c1 ZINC000408855012 556871997 /nfs/dbraw/zinc/87/19/97/556871997.db2.gz BTCIRAMSOWUJRP-REZTVBANSA-N 0 0 448.054 4.492 40 30 IIEBRN Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1 ZINC000408867442 556873875 /nfs/dbraw/zinc/87/38/75/556873875.db2.gz MLEDJYOUNAAVOG-FSJBWODESA-N 0 0 440.297 4.356 40 30 IIEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1O ZINC000408895541 556880895 /nfs/dbraw/zinc/88/08/95/556880895.db2.gz ICNGKJODFZPURL-UHFFFAOYSA-N 0 0 432.314 4.207 40 30 IIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1 ZINC000408905615 556884117 /nfs/dbraw/zinc/88/41/17/556884117.db2.gz ZWAPHAMFLQOEBP-DHDCSXOGSA-N 0 0 436.274 4.197 40 30 IIEBRN C#CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408931850 556892914 /nfs/dbraw/zinc/89/29/14/556892914.db2.gz QZQDUUVNHXWVJE-LFVJCYFKSA-N 0 0 443.341 4.447 40 30 IIEBRN CC/N=C1/S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1CC ZINC000408931796 556892980 /nfs/dbraw/zinc/89/29/80/556892980.db2.gz QJXHCSCMSCNUPU-BBWXTVSKSA-N 0 0 427.501 4.155 40 30 IIEBRN Cc1cccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)c1O ZINC000408927479 556893198 /nfs/dbraw/zinc/89/31/98/556893198.db2.gz XABKJYRBKREHKQ-OAHLLOKOSA-N 0 0 444.347 4.470 40 30 IIEBRN CC/N=C1/S/C(=C/c2ccc(OCC)c(I)c2)C(=O)N1CC ZINC000408930222 556894101 /nfs/dbraw/zinc/89/41/01/556894101.db2.gz UHHRQLKGZNXHKX-WVTXTPTHSA-N 0 0 430.311 4.002 40 30 IIEBRN CCOC(=O)Cn1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)c2ccccc21 ZINC000408950479 556898026 /nfs/dbraw/zinc/89/80/26/556898026.db2.gz FICOMFMYYOTJJX-FYJGNVAPSA-N 0 0 449.532 4.495 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C(=O)NC1=S ZINC000408960742 556899559 /nfs/dbraw/zinc/89/95/59/556899559.db2.gz IJLARYIDUSCMSX-UKTHLTGXSA-N 0 0 449.351 4.006 40 30 IIEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC#N)c(OC)c2)C1=O ZINC000408996218 556912480 /nfs/dbraw/zinc/91/24/80/556912480.db2.gz GVBCOSKHOWAPIX-RGEXLXHISA-N 0 0 436.489 4.141 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC)C1=O ZINC000409052525 556930835 /nfs/dbraw/zinc/93/08/35/556930835.db2.gz IHXQKFVIFLWBME-RGEXLXHISA-N 0 0 437.517 4.255 40 30 IIEBRN C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OC ZINC000409071141 556945344 /nfs/dbraw/zinc/94/53/44/556945344.db2.gz FAECEMBLRPOPNG-WOJGMQOQSA-N 0 0 440.883 4.142 40 30 IIEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409072396 556946102 /nfs/dbraw/zinc/94/61/02/556946102.db2.gz NHEZWOFROJECMR-HYARGMPZSA-N 0 0 426.450 4.430 40 30 IIEBRN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000409082740 556947863 /nfs/dbraw/zinc/94/78/63/556947863.db2.gz QWQHHVXVOHETRP-AQTBWJFISA-N 0 0 439.876 4.452 40 30 IIEBRN C#CCOc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409103537 556952219 /nfs/dbraw/zinc/95/22/19/556952219.db2.gz CGRXSMSRJGNOBO-NUGSKGIGSA-N 0 0 428.208 4.330 40 30 IIEBRN C#CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OCC ZINC000409114085 556959155 /nfs/dbraw/zinc/95/91/55/556959155.db2.gz BWEQHIAFBCSSGL-UHFFFAOYSA-N 0 0 437.277 4.323 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 ZINC000409107376 556959326 /nfs/dbraw/zinc/95/93/26/556959326.db2.gz PETMHKHTBMIBEA-XSFVSMFZSA-N 0 0 438.505 4.325 40 30 IIEBRN O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NCc1cccs1 ZINC000409145603 556976754 /nfs/dbraw/zinc/97/67/54/556976754.db2.gz QKNAZTMZCBMYOW-UHFFFAOYSA-N 0 0 426.497 4.482 40 30 IIEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(Br)o1)C1c3ccccc3C2c2ccccc21 ZINC000409146187 556977227 /nfs/dbraw/zinc/97/72/27/556977227.db2.gz RGHXFBVJWBDYJQ-LQMAMEAUSA-N 0 0 447.288 4.268 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OCC)c1OC ZINC000409203652 557002645 /nfs/dbraw/zinc/00/26/45/557002645.db2.gz XAGDQSHHQYOEAS-CRRKTRLDSA-N 0 0 433.526 4.200 40 30 IIEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OC)c1O ZINC000409213501 557008157 /nfs/dbraw/zinc/00/81/57/557008157.db2.gz PIRIDEILODXKFH-UNOMPAQXSA-N 0 0 438.505 4.113 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br ZINC000409276671 557044658 /nfs/dbraw/zinc/04/46/58/557044658.db2.gz UXCYLMWBXSNLAK-UHFFFAOYSA-N 0 0 435.119 4.366 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409289634 557052013 /nfs/dbraw/zinc/05/20/13/557052013.db2.gz OATSDBSNUZFKDP-UHFFFAOYSA-N 0 0 443.320 4.343 40 30 IIEBRN COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409289858 557052097 /nfs/dbraw/zinc/05/20/97/557052097.db2.gz ILGFOWPVQNAAMO-QGZVFWFLSA-N 0 0 433.508 4.267 40 30 IIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc4c(c3)OCO4)cc21 ZINC000409296571 557053492 /nfs/dbraw/zinc/05/34/92/557053492.db2.gz UEKMDKBYWGZXRW-UHFFFAOYSA-N 0 0 439.427 4.429 40 30 IIEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(OC)c1 ZINC000409297368 557054669 /nfs/dbraw/zinc/05/46/69/557054669.db2.gz KYFVIHQDFXCNRP-UHFFFAOYSA-N 0 0 444.329 4.356 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 ZINC000409311340 557057962 /nfs/dbraw/zinc/05/79/62/557057962.db2.gz FLHPADLTQGSJPZ-UHFFFAOYSA-N 0 0 442.313 4.421 40 30 IIEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(OC)c1 ZINC000409306809 557058733 /nfs/dbraw/zinc/05/87/33/557058733.db2.gz QCRXDVAWNNXPQO-UHFFFAOYSA-N 0 0 430.302 4.182 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O ZINC000409322668 557059840 /nfs/dbraw/zinc/05/98/40/557059840.db2.gz LFSJQAPYAVILCY-CYBMUJFWSA-N 0 0 442.313 4.480 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409327330 557062002 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CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1O ZINC000008811383 557144357 /nfs/dbraw/zinc/14/43/57/557144357.db2.gz QMSRGRNVZBTUOK-DJKKODMXSA-N 0 0 430.673 4.173 40 30 IIEBRN C=CCSC1=NN2[C@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229189 557155634 /nfs/dbraw/zinc/15/56/34/557155634.db2.gz KXDTUTQHDQFZOI-PKOBYXMFSA-N 0 0 444.944 4.145 40 30 IIEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1ccccc1Br ZINC000588229298 557155693 /nfs/dbraw/zinc/15/56/93/557155693.db2.gz SXYFWYQPXOAKOM-SJORKVTESA-N 0 0 429.343 4.237 40 30 IIEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000223275588 557217647 /nfs/dbraw/zinc/21/76/47/557217647.db2.gz WXBUQWHAXSYEHV-AREMUKBSSA-N 0 0 442.559 4.180 40 30 IIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303338 557286897 /nfs/dbraw/zinc/28/68/97/557286897.db2.gz XZTQJYVRRVGKEY-QNWGQDPCSA-N 0 0 441.018 4.220 40 30 IIEBRN NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000104145161 557321340 /nfs/dbraw/zinc/32/13/40/557321340.db2.gz DFFLNKFQOPWWHC-UHFFFAOYSA-N 0 0 446.129 4.162 40 30 IIEBRN CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1 ZINC000254838110 557337024 /nfs/dbraw/zinc/33/70/24/557337024.db2.gz IJZDQXBDYPKIBO-FWSLEZFUSA-N 0 0 437.565 4.164 40 30 IIEBRN C=CCSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)s1 ZINC000224052059 557397709 /nfs/dbraw/zinc/39/77/09/557397709.db2.gz QWZJSUSZJBJTDA-UHFFFAOYSA-N 0 0 446.579 4.178 40 30 IIEBRN CCOc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nc(C)nn32)cc1 ZINC000017096965 557478171 /nfs/dbraw/zinc/47/81/71/557478171.db2.gz LBORTZRLSDYINY-MHECFPHRSA-N 0 0 430.508 4.410 40 30 IIEBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(F)c1F ZINC000017094739 557485090 /nfs/dbraw/zinc/48/50/90/557485090.db2.gz CENTXIHARFKBQY-UHFFFAOYSA-N 0 0 426.313 4.397 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000018069364 557496144 /nfs/dbraw/zinc/49/61/44/557496144.db2.gz UPNLXBDLOHJOEP-JOCHJYFZSA-N 0 0 448.450 4.016 40 30 IIEBRN C/N=C1/S/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000059104775 557814292 /nfs/dbraw/zinc/81/42/92/557814292.db2.gz QQYUMWXSNVSXOB-LVVZJAEZSA-N 0 0 447.900 4.368 40 30 IIEBRN COC(=O)c1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccccc2)cc1 ZINC000059459541 557821300 /nfs/dbraw/zinc/82/13/00/557821300.db2.gz QYSPMWJPLIFQAZ-WINMZROPSA-N 0 0 427.504 4.240 40 30 IIEBRN Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000059484507 557825326 /nfs/dbraw/zinc/82/53/26/557825326.db2.gz HUPPOJSJQPPKAW-QQNJPBSNSA-N 0 0 427.887 4.398 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000059535725 557827471 /nfs/dbraw/zinc/82/74/71/557827471.db2.gz NTEXWVZRYTYKAK-UFFVCSGVSA-N 0 0 426.767 4.499 40 30 IIEBRN Cc1cc(I)ccc1NC(=O)CSc1nc2c(cc1C#N)CCC2 ZINC000261526879 568735425 /nfs/dbraw/zinc/73/54/25/568735425.db2.gz NZGOENWLQRLAFM-UHFFFAOYSA-N 0 0 449.317 4.086 40 30 IIEBRN COC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218236686 568740998 /nfs/dbraw/zinc/74/09/98/568740998.db2.gz HMIWOBPXWZPEPK-SQNIBIBYSA-N 0 0 440.746 4.199 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019015433 568852808 /nfs/dbraw/zinc/85/28/08/568852808.db2.gz YGNOOEZSAORSQW-DEOSSOPVSA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O ZINC000019237445 568853820 /nfs/dbraw/zinc/85/38/20/568853820.db2.gz SSARZEYIPVUPLV-XMMPIXPASA-N 0 0 439.559 4.386 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cc(C)cc(C)c2)S1(=O)=O ZINC000020085755 568855536 /nfs/dbraw/zinc/85/55/36/568855536.db2.gz FVTNGZMYCUPSOS-UHFFFAOYSA-N 0 0 442.537 4.026 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O ZINC000030849948 568865776 /nfs/dbraw/zinc/86/57/76/568865776.db2.gz FQMZISYZPGWNDF-XMMPIXPASA-N 0 0 434.561 4.466 40 30 IIEBRN CC(NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)=C1C(=O)C=C(C)OC1=O ZINC000252500381 569188083 /nfs/dbraw/zinc/18/80/83/569188083.db2.gz SUFAQKOTUGNRPD-JURFCJIOSA-N 0 0 434.536 4.498 40 30 IIEBRN COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC ZINC000252694360 569210836 /nfs/dbraw/zinc/21/08/36/569210836.db2.gz JOMAEHBZUXNYRX-FJCMKQBXSA-N 0 0 448.556 4.159 40 30 biogenic IIEBRN Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCCC3=CCCCC3)n2)C1 ZINC000004580802 569213412 /nfs/dbraw/zinc/21/34/12/569213412.db2.gz BBGIVEMFBHJTPL-JENIJYKNSA-N 0 0 425.964 4.355 40 30 IIEBRN COCc1cc(C)nc(N=NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c1C#N ZINC000033154824 569217670 /nfs/dbraw/zinc/21/76/70/569217670.db2.gz CVKCIJPVEBJPAX-MXAYSNPKSA-N 0 0 431.452 4.341 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033769256 569246615 /nfs/dbraw/zinc/24/66/15/569246615.db2.gz IIRJUEMROOVVIQ-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN COc1cc([C@H]2N=C(SC)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000033538650 569261760 /nfs/dbraw/zinc/26/17/60/569261760.db2.gz QQKGAZOGGXLBLM-OAQYLSRUSA-N 0 0 441.509 4.409 40 30 IIEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000107858072 569262411 /nfs/dbraw/zinc/26/24/11/569262411.db2.gz FREDDKXBVKBWKT-ZVHZXABRSA-N 0 0 442.541 4.119 40 30 IIEBRN N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000017750286 569265129 /nfs/dbraw/zinc/26/51/29/569265129.db2.gz KYALBPLGYULVJR-BHIFYINESA-N 0 0 429.863 4.263 40 30 IIEBRN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C#N ZINC000408608491 569286522 /nfs/dbraw/zinc/28/65/22/569286522.db2.gz WUFWJONAADYCSY-PKNBQFBNSA-N 0 0 448.435 4.350 40 30 IIEBRN CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000409233979 569287316 /nfs/dbraw/zinc/28/73/16/569287316.db2.gz IXSBYOCBQQUEHT-ZVHZXABRSA-N 0 0 440.503 4.457 40 30 IIEBRN CCOC(=O)c1sc(NC(=O)CCSc2nc3ccccc3n2C)c(C#N)c1C ZINC000009695086 569297767 /nfs/dbraw/zinc/29/77/67/569297767.db2.gz 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IIEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc([N+](=O)[O-])c1OC ZINC000409408281 557107599 /nfs/dbraw/zinc/10/75/99/557107599.db2.gz XGZOSYILHBCZPT-UHFFFAOYSA-N 0 0 444.447 4.261 40 30 IIEBRN CCCCCCCSc1n[n+]2c(C(=O)c3ccccc3)nc3ccccc3c2c(=O)[n-]1 ZINC000588226902 557153775 /nfs/dbraw/zinc/15/37/75/557153775.db2.gz NNVVIPFMPYROFK-UHFFFAOYSA-O 0 0 433.557 4.350 40 30 IIEBRN CCC1N=NC(=S)N1N=Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000008779569 557170961 /nfs/dbraw/zinc/17/09/61/557170961.db2.gz PIDAIISIBVXBHQ-SRZZPIQSSA-N 0 0 447.358 4.362 40 30 IIEBRN CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(CC#N)cc2)S1(=O)=O ZINC000219185215 557230329 /nfs/dbraw/zinc/23/03/29/557230329.db2.gz SETLIRBOQWSOCP-UHFFFAOYSA-N 0 0 443.528 4.320 40 30 IIEBRN CCn1c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2n(CC)c1=O ZINC000100166527 557245728 /nfs/dbraw/zinc/24/57/28/557245728.db2.gz LXSAMMKSHZLSIW-VYYCAZPPSA-N 0 0 438.491 4.280 40 30 IIEBRN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973746 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Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C#N ZINC000408600435 569286253 /nfs/dbraw/zinc/28/62/53/569286253.db2.gz YHOWOUWPERBMQK-UHFFFAOYSA-N 0 0 448.335 4.303 40 30 IIEBRN CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000409228700 569287387 /nfs/dbraw/zinc/28/73/87/569287387.db2.gz CRZQTRWTTDAOBS-VCHYOVAHSA-N 0 0 425.872 4.102 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)c(C)c1 ZINC000261363058 569315538 /nfs/dbraw/zinc/31/55/38/569315538.db2.gz FSLMKCKSZLOHLQ-HSZRJFAPSA-O 0 0 449.556 4.035 40 30 IIEBRN CCc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccc(Cl)cc1 ZINC000019821592 569329904 /nfs/dbraw/zinc/32/99/04/569329904.db2.gz ICHUSZYPKFDIRW-UHFFFAOYSA-N 0 0 426.867 4.183 40 30 IIEBRN COc1cc(C(=O)Nc2c(C)cc3nc(N=NC(C)C)sc3c2C)cc(OC)c1OC ZINC000072228737 569584152 /nfs/dbraw/zinc/58/41/52/569584152.db2.gz KOSWHTZEWCGUIW-UHFFFAOYSA-N 0 0 442.541 4.999 40 30 IIEBRN COc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2cccc(C#N)c2)c1=O ZINC000005413578 291384072 /nfs/dbraw/zinc/38/40/72/291384072.db2.gz VVUDSIKJLUJRSD-AZUAARDMSA-N 0 0 440.503 4.047 40 30 biogenic,in-vitro IIEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000012874139 518740555 /nfs/dbraw/zinc/74/05/55/518740555.db2.gz ZYVIDBFLWBUOST-LJQANCHMSA-N 0 0 444.919 4.017 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccc2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000072391027 518863017 /nfs/dbraw/zinc/86/30/17/518863017.db2.gz DIMNYXQWMUHQHA-DEOSSOPVSA-N 0 0 425.532 4.078 40 30 IIEBRN CC(C)(C)c1ccc(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 ZINC000012573801 519013819 /nfs/dbraw/zinc/01/38/19/519013819.db2.gz MGRNRURDUYOIEW-PXLXIMEGSA-N 0 0 430.530 4.123 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 ZINC000022399258 519037624 /nfs/dbraw/zinc/03/76/24/519037624.db2.gz LKXPPMLSXLLVJN-UHFFFAOYSA-N 0 0 446.525 4.286 40 30 IIEBRN C=CCSc1nnc(CN2C(=O)c3cccc4cccc(c43)C2=O)n1-c1ccccc1 ZINC000016755359 519084605 /nfs/dbraw/zinc/08/46/05/519084605.db2.gz BAUBPKUOKYMFGO-UHFFFAOYSA-N 0 0 426.501 4.495 40 30 IIEBRN CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1O ZINC000072341368 520630865 /nfs/dbraw/zinc/63/08/65/520630865.db2.gz UETSWBJJUDBBAF-YBEGLDIGSA-N 0 0 449.326 4.454 40 30 IIEBRN COC(=O)c1ccc(COc2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2OC)cc1 ZINC000012660199 522046251 /nfs/dbraw/zinc/04/62/51/522046251.db2.gz YKSMWAUBEWXEDL-ZVHZXABRSA-N 0 0 435.436 4.415 40 30 IIEBRN COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 ZINC000013423907 523473164 /nfs/dbraw/zinc/47/31/64/523473164.db2.gz DKNGGEHZVMFNQK-VFOOBRQFSA-N 0 0 448.342 4.048 40 30 IIEBRN CC[C@@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1=O ZINC000009634384 523732108 /nfs/dbraw/zinc/73/21/08/523732108.db2.gz JFJHIBVTRFGVTK-FYWXSZBBSA-N 0 0 427.464 4.340 40 30 IIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(N(C)C)cc2)n1 ZINC000006443178 524582453 /nfs/dbraw/zinc/58/24/53/524582453.db2.gz WVYCQLGIVWARGM-OYLFLEFRSA-N 0 0 430.552 4.309 40 30 IIEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC3CCCC[C@@H]3C)c([N+](=O)[O-])c2)cc1 ZINC000012573432 524691539 /nfs/dbraw/zinc/69/15/39/524691539.db2.gz XQJPKWWCJDLHFB-DLFJBECYSA-N 0 0 432.502 4.382 40 30 IIEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@@H]2c2ccc(N(C)C)cc2)nc1 ZINC000013059374 525021198 /nfs/dbraw/zinc/02/11/98/525021198.db2.gz ZWWGPVHKYKFHGN-UPCLLVRISA-N 0 0 430.552 4.309 40 30 IIEBRN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NCc1ccc(O)cc1 ZINC000012529134 527339763 /nfs/dbraw/zinc/33/97/63/527339763.db2.gz AKUIEYVZRXCEMZ-CIAFOILYSA-N 0 0 446.872 4.201 40 30 IIEBRN COC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1 ZINC000408590262 555947417 /nfs/dbraw/zinc/94/74/17/555947417.db2.gz OLHYENBBJIMBPI-WSDLNYQXSA-N 0 0 437.412 4.143 40 30 IIEBRN COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccccc1 ZINC000408593599 555959640 /nfs/dbraw/zinc/95/96/40/555959640.db2.gz QMQKEFSZXYAWCY-ZVHZXABRSA-N 0 0 435.436 4.172 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccccc1 ZINC000005847763 556067597 /nfs/dbraw/zinc/06/75/97/556067597.db2.gz MAWBTFDBXRIMEC-MZHDSZJTSA-N 0 0 429.501 4.270 40 30 IIEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 ZINC000408693479 556099319 /nfs/dbraw/zinc/09/93/19/556099319.db2.gz WGOSVHLWHINXNL-UHFFFAOYSA-N 0 0 444.553 4.077 40 30 IIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(OC)c1 ZINC000408709471 556115807 /nfs/dbraw/zinc/11/58/07/556115807.db2.gz AXCISFJCGXQELE-UHFFFAOYSA-N 0 0 439.556 4.040 40 30 IIEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000408709704 556117806 /nfs/dbraw/zinc/11/78/06/556117806.db2.gz FSPGOYLKUQOESV-UHFFFAOYSA-N 0 0 437.584 4.464 40 30 IIEBRN COc1c(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408721385 556148365 /nfs/dbraw/zinc/14/83/65/556148365.db2.gz QIPHBFHZKCSAOF-PXNMLYILSA-N 0 0 428.426 4.020 40 30 IIEBRN COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(OC)c1 ZINC000408730601 556186215 /nfs/dbraw/zinc/18/62/15/556186215.db2.gz RQEWHEHBJYDAIF-PCLIKHOPSA-N 0 0 436.533 4.201 40 30 IIEBRN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1OC ZINC000408730941 556187253 /nfs/dbraw/zinc/18/72/53/556187253.db2.gz WTAUQUMQHZJTOE-PCLIKHOPSA-N 0 0 436.533 4.201 40 30 IIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 ZINC000008846718 556227201 /nfs/dbraw/zinc/22/72/01/556227201.db2.gz UFPSIIOJOXIKRI-UXABEGIHSA-N 0 0 440.883 4.300 40 30 IIEBRN COc1ccccc1/C=C1/SC(=Nc2ccc(I)cc2)NC1=O ZINC000408752486 556236489 /nfs/dbraw/zinc/23/64/89/556236489.db2.gz IUMSVSQAVUDIJP-XNTDXEJSSA-N 0 0 436.274 4.191 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC ZINC000036384472 556307269 /nfs/dbraw/zinc/30/72/69/556307269.db2.gz JOMAEHBZUXNYRX-MNZVABMASA-N 0 0 448.556 4.159 40 30 IIEBRN COc1ccc([N+](=O)[O-])cc1N[C@H](NOC(=O)Cc1ccccc1)C(Cl)(Cl)Cl ZINC000015776954 556550520 /nfs/dbraw/zinc/55/05/20/556550520.db2.gz UBVUDKCJHGCATL-MRXNPFEDSA-N 0 0 448.690 4.002 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224480103 556629014 /nfs/dbraw/zinc/62/90/14/556629014.db2.gz LSZNIFISSCEKBS-HXUWFJFHSA-N 0 0 426.582 4.244 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224482024 556630571 /nfs/dbraw/zinc/63/05/71/556630571.db2.gz PBOOHNCCESOMJG-UHFFFAOYSA-N 0 0 441.940 4.364 40 30 IIEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224967195 556669220 /nfs/dbraw/zinc/66/92/20/556669220.db2.gz DTTGOMWLDFCZKH-UHFFFAOYSA-N 0 0 430.309 4.170 40 30 IIEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC4CSC4)cc3)OC2)cc1 ZINC000225922012 556683426 /nfs/dbraw/zinc/68/34/26/556683426.db2.gz XFHYCWSBHORTSZ-UHFFFAOYSA-N 0 0 441.549 4.436 40 30 IIEBRN CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC ZINC000408759649 556687013 /nfs/dbraw/zinc/68/70/13/556687013.db2.gz ISEDFZQFOSAQRZ-MOSHPQCFSA-N 0 0 440.521 4.091 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(F)cc2)c1 ZINC000170064993 556691474 /nfs/dbraw/zinc/69/14/74/556691474.db2.gz ZMKZEHDTFJBQMD-NRFANRHFSA-N 0 0 427.472 4.228 40 30 IIEBRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000101190501 556757903 /nfs/dbraw/zinc/75/79/03/556757903.db2.gz WNFITYMNYKCNAY-VXNXHJTFSA-N 0 0 439.471 4.008 40 30 IIEBRN COc1ccc(CCNC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)cc1OC ZINC000001354403 556781840 /nfs/dbraw/zinc/78/18/40/556781840.db2.gz ICZSTLBDWMCEHF-UHFFFAOYSA-N 0 0 435.549 4.192 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c(OC)c1 ZINC000006443261 556836191 /nfs/dbraw/zinc/83/61/91/556836191.db2.gz KSJOPNKLNOCBBQ-SHACYNPGSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC ZINC000008877059 556851597 /nfs/dbraw/zinc/85/15/97/556851597.db2.gz JOMAEHBZUXNYRX-PRVPEMPDSA-N 0 0 448.556 4.159 40 30 IIEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)S2)cc1 ZINC000408778261 556853846 /nfs/dbraw/zinc/85/38/46/556853846.db2.gz RSRIZXCEEDYKGQ-NDENLUEZSA-N 0 0 435.505 4.105 40 30 IIEBRN CCOc1cc(/C=C2\SC(Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC#N ZINC000408804853 556860475 /nfs/dbraw/zinc/86/04/75/556860475.db2.gz ZTCKXPDCWYKYJL-UHFFFAOYSA-N 0 0 444.920 4.413 40 30 IIEBRN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OC ZINC000408843182 556869496 /nfs/dbraw/zinc/86/94/96/556869496.db2.gz QTCMVGWPRMGREA-JOCHJYFZSA-N 0 0 431.488 4.392 40 30 IIEBRN Cc1cccc(NC(=O)Cn2cc(CN=Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)c1 ZINC000408914769 556889809 /nfs/dbraw/zinc/88/98/09/556889809.db2.gz YWMPHRPYRGBEPB-ROTLSHHCSA-N 0 0 428.452 4.338 40 30 IIEBRN CC/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)N1CC ZINC000408932231 556896018 /nfs/dbraw/zinc/89/60/18/556896018.db2.gz VABXDRCEWCIVSL-QTFLQNGUSA-N 0 0 428.470 4.103 40 30 IIEBRN C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C(=O)c2ccccc2)N=C1C ZINC000408940587 556896637 /nfs/dbraw/zinc/89/66/37/556896637.db2.gz OGPIXCJHVRTYON-QGOAFFKASA-N 0 0 425.282 4.456 40 30 IIEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O ZINC000409002601 556915129 /nfs/dbraw/zinc/91/51/29/556915129.db2.gz VOLNXCYYPDSOCA-UYRXBGFRSA-N 0 0 426.498 4.341 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1 ZINC000409006754 556916261 /nfs/dbraw/zinc/91/62/61/556916261.db2.gz LGFAZFCVVDLUGP-HKWRFOASSA-N 0 0 449.528 4.421 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccccc1C ZINC000409016316 556921285 /nfs/dbraw/zinc/92/12/85/556921285.db2.gz TVMJYPQKKOQIFF-DHRITJCHSA-N 0 0 449.467 4.160 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1Cl ZINC000409076333 556944104 /nfs/dbraw/zinc/94/41/04/556944104.db2.gz ASNXVTRYJZNAGR-VBKFSLOCSA-N 0 0 435.929 4.253 40 30 IIEBRN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)ccc1O ZINC000409080172 556947203 /nfs/dbraw/zinc/94/72/03/556947203.db2.gz MHSYYULVKCIQCY-GQIRNIBDSA-N 0 0 438.483 4.017 40 30 IIEBRN CCOc1c(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000409100966 556955494 /nfs/dbraw/zinc/95/54/94/556955494.db2.gz WEIFFCRURSNSJJ-QGMBQPNBSA-N 0 0 444.083 4.360 40 30 IIEBRN C#CCOc1ccc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1Cl ZINC000409118125 556960686 /nfs/dbraw/zinc/96/06/86/556960686.db2.gz YXZPULAWBASIKE-FQEVSTJZSA-N 0 0 437.879 4.418 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409122726 556961936 /nfs/dbraw/zinc/96/19/36/556961936.db2.gz BFHUKJCXYZUTQJ-PDGQHHTCSA-N 0 0 428.897 4.314 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c2cccc3CC)C1=O ZINC000409144977 556976512 /nfs/dbraw/zinc/97/65/12/556976512.db2.gz OUPCRZLBUAWICO-QNGOZBTKSA-N 0 0 449.576 4.276 40 30 IIEBRN COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000409183772 556990474 /nfs/dbraw/zinc/99/04/74/556990474.db2.gz URECMNATHSOAFF-FGEXJBCWSA-N 0 0 443.886 4.098 40 30 IIEBRN CCOC(=O)c1cccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)c1 ZINC000020196225 556997144 /nfs/dbraw/zinc/99/71/44/556997144.db2.gz NCRVNDFPIRUBKW-JVWAILMASA-N 0 0 435.524 4.412 40 30 IIEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\NC(=S)Nc3ccccc3)cc2)cc1 ZINC000409199744 556999033 /nfs/dbraw/zinc/99/90/33/556999033.db2.gz DLAUXCWJHSAGJO-MYYYXRDXSA-N 0 0 446.532 4.111 40 30 IIEBRN CCN1C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)S/C1=N/c1ccc(OC)cc1 ZINC000409228235 557014914 /nfs/dbraw/zinc/01/49/14/557014914.db2.gz WFWADQFRXYHINX-LSRULMOLSA-N 0 0 449.532 4.447 40 30 IIEBRN CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(OC)cc3)N(CC)C1=O)OCO2 ZINC000409249786 557030280 /nfs/dbraw/zinc/03/02/80/557030280.db2.gz VPMABUDOKWXWCD-IGHZLFRKSA-N 0 0 426.494 4.447 40 30 IIEBRN Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1 ZINC000409263975 557041495 /nfs/dbraw/zinc/04/14/95/557041495.db2.gz IWSIVGFJIMKACW-UWVJOHFNSA-N 0 0 442.107 4.346 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000409276180 557044340 /nfs/dbraw/zinc/04/43/40/557044340.db2.gz OPQZPMXVAGZFIR-UHFFFAOYSA-N 0 0 435.665 4.165 40 30 IIEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O ZINC000409294826 557050807 /nfs/dbraw/zinc/05/08/07/557050807.db2.gz MZINCRATEDMQOH-UHFFFAOYSA-N 0 0 436.693 4.107 40 30 IIEBRN CC(=O)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409299330 557055070 /nfs/dbraw/zinc/05/50/70/557055070.db2.gz SBERKSXHJLQHJD-UHFFFAOYSA-N 0 0 434.452 4.160 40 30 IIEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409307560 557056361 /nfs/dbraw/zinc/05/63/61/557056361.db2.gz SYYQGVJXYREQFL-UHFFFAOYSA-N 0 0 445.519 4.356 40 30 IIEBRN COCCn1c(C)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1C ZINC000409308798 557056598 /nfs/dbraw/zinc/05/65/98/557056598.db2.gz YNPVWSCGONOMGN-UHFFFAOYSA-N 0 0 445.361 4.229 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2 ZINC000409332071 557065509 /nfs/dbraw/zinc/06/55/09/557065509.db2.gz FWDVQVXCNNLVHZ-ZDUSSCGKSA-N 0 0 442.313 4.326 40 30 IIEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1Cc1ccccc1F ZINC000409341511 557069039 /nfs/dbraw/zinc/06/90/39/557069039.db2.gz DHQSXXBJXPYIHI-UHFFFAOYSA-N 0 0 426.451 4.435 40 30 IIEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000409338823 557073747 /nfs/dbraw/zinc/07/37/47/557073747.db2.gz BQTFBPLSNWJGBK-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1 ZINC000409339328 557074660 /nfs/dbraw/zinc/07/46/60/557074660.db2.gz UFQHDGGJEGNBNG-UHFFFAOYSA-N 0 0 438.553 4.481 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)SC1=S ZINC000409347772 557075908 /nfs/dbraw/zinc/07/59/08/557075908.db2.gz MSLSTTPQAQMCMI-CPNJWEJPSA-N 0 0 440.546 4.100 40 30 IIEBRN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1Cl ZINC000409351133 557078767 /nfs/dbraw/zinc/07/87/67/557078767.db2.gz WINLIAWEXOYHOO-ZDLGFXPLSA-N 0 0 441.896 4.226 40 30 IIEBRN CCCCOC(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4ccccc4c3=O)o2)cc1 ZINC000409356210 557084170 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524610401 /nfs/dbraw/zinc/61/04/01/524610401.db2.gz JNMVEXUYNMZBMP-UHFFFAOYSA-N 0 0 429.524 4.476 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000006280993 524910037 /nfs/dbraw/zinc/91/00/37/524910037.db2.gz FZYZARLXOSXQHZ-OWJWWREXSA-N 0 0 447.535 4.260 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000224423698 525497396 /nfs/dbraw/zinc/49/73/96/525497396.db2.gz AVTZYVOCZCIADB-UHFFFAOYSA-N 0 0 433.533 4.134 40 30 IIEBRN O=c1[nH]c2cc(Cl)ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccc2c(c1)OCO2 ZINC000018067946 526378819 /nfs/dbraw/zinc/37/88/19/526378819.db2.gz AMOFYCBJKJUYIT-ORSBSLGDSA-N 0 0 448.866 4.267 40 30 IIEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc2ccccc2s1)OCCO3 ZINC000035289054 526580897 /nfs/dbraw/zinc/58/08/97/526580897.db2.gz QTSVMDARNQNWQM-UHFFFAOYSA-N 0 0 434.502 4.218 40 30 IIEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1cccc(Cl)c1)OCO3 ZINC000035311335 526581490 /nfs/dbraw/zinc/58/14/90/526581490.db2.gz ZKALTHBZUZLOQX-UHFFFAOYSA-N 0 0 439.928 4.277 40 30 IIEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1ccccc1Cl)OCO3 ZINC000035311307 526581511 /nfs/dbraw/zinc/58/15/11/526581511.db2.gz CDZDQIBOLAPMGD-UHFFFAOYSA-N 0 0 439.928 4.277 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccco1 ZINC000034887893 555553786 /nfs/dbraw/zinc/55/37/86/555553786.db2.gz WFUMCMGOCAJFHK-UHFFFAOYSA-N 0 0 426.498 4.022 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC ZINC000408570347 555913565 /nfs/dbraw/zinc/91/35/65/555913565.db2.gz LBCMKRZFSJJMQL-NRFANRHFSA-N 0 0 438.509 4.015 40 30 IIEBRN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)cc1 ZINC000408575343 555925973 /nfs/dbraw/zinc/92/59/73/555925973.db2.gz KBNJVLZWRFLHFL-UHFFFAOYSA-N 0 0 443.455 4.184 40 30 IIEBRN C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC ZINC000408595364 555961709 /nfs/dbraw/zinc/96/17/09/555961709.db2.gz WKULQHXXERODKK-CIAFOILYSA-N 0 0 433.258 4.319 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc(F)c1 ZINC000408702949 556107142 /nfs/dbraw/zinc/10/71/42/556107142.db2.gz WNKRKCNKKGCCCE-HXUWFJFHSA-N 0 0 442.443 4.127 40 30 IIEBRN COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1Br ZINC000408719169 556142424 /nfs/dbraw/zinc/14/24/24/556142424.db2.gz IXLHFORMVMINQV-UFFVCSGVSA-N 0 0 432.343 4.299 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000408724424 556152875 /nfs/dbraw/zinc/15/28/75/556152875.db2.gz KCZBDRRTEKNUOI-SFQUDFHCSA-N 0 0 426.475 4.201 40 30 IIEBRN COc1cc(C=NNc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408729766 556162512 /nfs/dbraw/zinc/16/25/12/556162512.db2.gz CQGBFKFJYBJPKT-ZMOGYAJESA-N 0 0 445.435 4.277 40 30 IIEBRN COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1[N+](=O)[O-] ZINC000408742748 556215939 /nfs/dbraw/zinc/21/59/39/556215939.db2.gz SNDXCTXHIXLWLZ-NVNXTCNLSA-N 0 0 434.271 4.258 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 ZINC000224473494 556628687 /nfs/dbraw/zinc/62/86/87/556628687.db2.gz SIXYWLRKUDDFAG-UHFFFAOYSA-N 0 0 432.545 4.266 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224470454 556628941 /nfs/dbraw/zinc/62/89/41/556628941.db2.gz OXZXYVRXTSVBFZ-UHFFFAOYSA-N 0 0 434.561 4.302 40 30 IIEBRN C=CCN(c1ccc(C(=O)N(C)Cc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224509546 556630644 /nfs/dbraw/zinc/63/06/44/556630644.db2.gz LOLQLDIEOBGBID-UHFFFAOYSA-N 0 0 438.524 4.479 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)cc1)S(C)(=O)=O ZINC000225155261 556681639 /nfs/dbraw/zinc/68/16/39/556681639.db2.gz JXRHTFYBKABSSD-OAQYLSRUSA-N 0 0 442.581 4.451 40 30 IIEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 ZINC000000797388 556695779 /nfs/dbraw/zinc/69/57/79/556695779.db2.gz VRPNZSHHTPQAHI-ZVHZXABRSA-N 0 0 432.436 4.412 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1CC ZINC000013845581 556745566 /nfs/dbraw/zinc/74/55/66/556745566.db2.gz GQMYVTOMMTWZON-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@@H]2c2ccc(N(C)C)cc2)n1 ZINC000006443180 556836098 /nfs/dbraw/zinc/83/60/98/556836098.db2.gz WVYCQLGIVWARGM-IZHWHUGBSA-N 0 0 430.552 4.309 40 30 IIEBRN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1cccc2ccccc21 ZINC000008432484 556842036 /nfs/dbraw/zinc/84/20/36/556842036.db2.gz HADTVCJLUOMEIK-SODVTCOWSA-N 0 0 434.496 4.319 40 30 IIEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC#N ZINC000408789030 556855921 /nfs/dbraw/zinc/85/59/21/556855921.db2.gz IFKMBDXKPZGWFJ-HVUZKSCUSA-N 0 0 435.549 4.488 40 30 IIEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC#N ZINC000408789031 556855987 /nfs/dbraw/zinc/85/59/87/556855987.db2.gz IFKMBDXKPZGWFJ-VNSJDZJPSA-N 0 0 435.549 4.488 40 30 IIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2F)NC1=O ZINC000408864025 556873083 /nfs/dbraw/zinc/87/30/83/556873083.db2.gz WKRJDTUREMKZET-BOPFTXTBSA-N 0 0 431.286 4.492 40 30 IIEBRN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(Cl)cc1 ZINC000408886079 556878036 /nfs/dbraw/zinc/87/80/36/556878036.db2.gz HWSJANAUNCONHX-OEAKJJBVSA-N 0 0 430.913 4.240 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(OC)cc1 ZINC000408883292 556878580 /nfs/dbraw/zinc/87/85/80/556878580.db2.gz UUCGQKWMLUWIIV-ZMOGYAJESA-N 0 0 436.424 4.062 40 30 IIEBRN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc2ccccc21 ZINC000408886149 556879413 /nfs/dbraw/zinc/87/94/13/556879413.db2.gz DTQKEMNMNNEGOG-KOEQRZSOSA-N 0 0 430.485 4.371 40 30 IIEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)c(C)c1 ZINC000408951062 556898011 /nfs/dbraw/zinc/89/80/11/556898011.db2.gz HRXPGHKUVJTYLS-REZTVBANSA-N 0 0 448.054 4.492 40 30 IIEBRN O=C(Cn1cc(/C=N/c2cccc(Br)c2)c2ccccc21)N1CCOCC1 ZINC000408962076 556901343 /nfs/dbraw/zinc/90/13/43/556901343.db2.gz PNZVRYQMWUORCS-YDZHTSKRSA-N 0 0 426.314 4.013 40 30 IIEBRN Oc1ccc(/C=N\c2ccccc2I)cc1I ZINC000408963770 556901991 /nfs/dbraw/zinc/90/19/91/556901991.db2.gz PDSHEEBFKSNURH-PXNMLYILSA-N 0 0 449.029 4.352 40 30 IIEBRN Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408965525 556902580 /nfs/dbraw/zinc/90/25/80/556902580.db2.gz IGWIGPYMGDGJFK-WSDLNYQXSA-N 0 0 432.343 4.255 40 30 IIEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409066016 556941617 /nfs/dbraw/zinc/94/16/17/556941617.db2.gz ADRCVIJKCPLXAZ-UHFFFAOYSA-N 0 0 430.884 4.386 40 30 IIEBRN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000409076619 556944021 /nfs/dbraw/zinc/94/40/21/556944021.db2.gz BFIFWLQXBVOMGS-WJDWOHSUSA-N 0 0 435.318 4.248 40 30 IIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCOC)C1=O)OCO2 ZINC000409086947 556950680 /nfs/dbraw/zinc/95/06/80/556950680.db2.gz HZTQXKDFTGSWFP-KQMFPYIFSA-N 0 0 426.494 4.064 40 30 IIEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C(C)C)c(OC)cc2C)S1 ZINC000409090407 556951671 /nfs/dbraw/zinc/95/16/71/556951671.db2.gz PIKHIUGSJIMNEQ-PDGQHHTCSA-N 0 0 431.554 4.475 40 30 IIEBRN CCOC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409105374 556958529 /nfs/dbraw/zinc/95/85/29/556958529.db2.gz IWGTXWBMJIKAOS-KTZMUZOWSA-N 0 0 431.798 4.150 40 30 IIEBRN C=CCOc1ccc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000409119702 556960942 /nfs/dbraw/zinc/96/09/42/556960942.db2.gz XRXUNCGPHHYPTQ-NRFANRHFSA-N 0 0 435.476 4.326 40 30 IIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C1=O ZINC000409129102 556966751 /nfs/dbraw/zinc/96/67/51/556966751.db2.gz KBGLMMXXEAOHRE-BKUYFWCQSA-N 0 0 431.517 4.180 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000409149009 556974200 /nfs/dbraw/zinc/97/42/00/556974200.db2.gz VSSQSMODFFKGLM-GZTJUZNOSA-N 0 0 443.297 4.115 40 30 IIEBRN CN1C(=O)/C(=C\c2ccccc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409166528 556982232 /nfs/dbraw/zinc/98/22/32/556982232.db2.gz CXFVUEHKBBBCRS-GDBHHJMHSA-N 0 0 441.940 4.046 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC ZINC000409167229 556982455 /nfs/dbraw/zinc/98/24/55/556982455.db2.gz HSUHXIMFCLGBAN-DEDYPNTBSA-N 0 0 438.505 4.243 40 30 IIEBRN CC(C)OC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1 ZINC000409191213 556991719 /nfs/dbraw/zinc/99/17/19/556991719.db2.gz DMDSQMSSEZVXGM-YDZHTSKRSA-N 0 0 446.912 4.478 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000409239466 557020639 /nfs/dbraw/zinc/02/06/39/557020639.db2.gz NMSGLGKIDXNGFT-TWGQILOBSA-N 0 0 440.521 4.261 40 30 IIEBRN COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409255297 557034668 /nfs/dbraw/zinc/03/46/68/557034668.db2.gz HAIYMISNMXDCML-ZBKNUEDVSA-N 0 0 427.682 4.245 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C ZINC000409284437 557048919 /nfs/dbraw/zinc/04/89/19/557048919.db2.gz SXLZALNOKBMALA-UHFFFAOYSA-N 0 0 445.273 4.045 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 ZINC000409296833 557053764 /nfs/dbraw/zinc/05/37/64/557053764.db2.gz JJNDNOKXVAEWDC-UHFFFAOYSA-N 0 0 425.261 4.279 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000409312161 557057969 /nfs/dbraw/zinc/05/79/69/557057969.db2.gz DLJHNAQYFAKUOB-LBPRGKRZSA-N 0 0 428.286 4.283 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O ZINC000409314525 557060018 /nfs/dbraw/zinc/06/00/18/557060018.db2.gz GOUCJIWVBHGRSM-UHFFFAOYSA-N 0 0 430.302 4.098 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409316025 557060412 /nfs/dbraw/zinc/06/04/12/557060412.db2.gz KGEDCOJLYZNXRH-LBPRGKRZSA-N 0 0 429.274 4.463 40 30 IIEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c1 ZINC000409338118 557073090 /nfs/dbraw/zinc/07/30/90/557073090.db2.gz DIFVEPCNCUOZAP-XSFVSMFZSA-N 0 0 438.505 4.325 40 30 IIEBRN CC(C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409355995 557075834 /nfs/dbraw/zinc/07/58/34/557075834.db2.gz FZKCOCLUOCYDAC-UHFFFAOYSA-N 0 0 436.693 4.187 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409348277 557076173 /nfs/dbraw/zinc/07/61/73/557076173.db2.gz RZGXWMKJHMJCOC-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000100412436 557113082 /nfs/dbraw/zinc/11/30/82/557113082.db2.gz BRLNIZMLIHWEAQ-COOPMVRXSA-N 0 0 432.474 4.212 40 30 IIEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000002728905 557130257 /nfs/dbraw/zinc/13/02/57/557130257.db2.gz KBWPIXHRKWDESM-KRWDZBQOSA-N 0 0 447.919 4.005 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302295 557286588 /nfs/dbraw/zinc/28/65/88/557286588.db2.gz QZXKIOKGPGJCTE-SFEJASTKSA-N 0 0 434.627 4.382 40 30 IIEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014126818 557421198 /nfs/dbraw/zinc/42/11/98/557421198.db2.gz QXYHIFYHBAXKMR-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014133220 557421853 /nfs/dbraw/zinc/42/18/53/557421853.db2.gz NOENAKBUOUCEPZ-UHFFFAOYSA-N 0 0 437.550 4.384 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1OC ZINC000014133380 557422194 /nfs/dbraw/zinc/42/21/94/557422194.db2.gz VXPPREZXVLNMIB-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000017095749 557486886 /nfs/dbraw/zinc/48/68/86/557486886.db2.gz WGFURKHXFWWBLZ-RHSMWYFYSA-N 0 0 428.410 4.181 40 30 IIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000019642866 557504195 /nfs/dbraw/zinc/50/41/95/557504195.db2.gz CVWVNAQFGZBMNA-DYZYQPBXSA-N 0 0 445.357 4.214 40 30 IIEBRN CCc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000020235268 557518530 /nfs/dbraw/zinc/51/85/30/557518530.db2.gz OWFZILYBXJQMRN-UHFFFAOYSA-N 0 0 447.560 4.458 40 30 IIEBRN COc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 ZINC000224324418 557591660 /nfs/dbraw/zinc/59/16/60/557591660.db2.gz LFSCMRQWSJBEDE-UHFFFAOYSA-N 0 0 449.532 4.147 40 30 IIEBRN CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)N1CC ZINC000059104827 557814338 /nfs/dbraw/zinc/81/43/38/557814338.db2.gz SZBQWFBNXLHFHA-XCIVBZDSSA-N 0 0 428.514 4.323 40 30 IIEBRN C=CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br ZINC000059105111 557814611 /nfs/dbraw/zinc/81/46/11/557814611.db2.gz XYWHVMBLYSGYGO-NOMCZCQPSA-N 0 0 446.164 4.308 40 30 IIEBRN N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 ZINC000222894677 568736731 /nfs/dbraw/zinc/73/67/31/568736731.db2.gz FBMVZKDUYDIXME-UHFFFAOYSA-N 0 0 445.544 4.271 40 30 IIEBRN COC[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218236837 568741072 /nfs/dbraw/zinc/74/10/72/568741072.db2.gz HMIWOBPXWZPEPK-BZSNNMDCSA-N 0 0 440.746 4.199 40 30 IIEBRN CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C=NNO)cc1 ZINC000604941217 568754788 /nfs/dbraw/zinc/75/47/88/568754788.db2.gz STYVDYYCTQZFDE-UHFFFAOYSA-N 0 0 444.491 4.250 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 ZINC000220198673 568795385 /nfs/dbraw/zinc/79/53/85/568795385.db2.gz QKOLLYFQEQKWIX-CQSZACIVSA-N 0 0 442.459 4.063 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccn2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015214 568853163 /nfs/dbraw/zinc/85/31/63/568853163.db2.gz HBRZJBIEFSGFRA-RUZDIDTESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015275 568853330 /nfs/dbraw/zinc/85/33/30/568853330.db2.gz VQUOMIRZCZMSFC-DEOSSOPVSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 ZINC000020061948 568855526 /nfs/dbraw/zinc/85/55/26/568855526.db2.gz HPLOUBDDDBNIHO-UHFFFAOYSA-N 0 0 434.945 4.332 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)cc1)S(C)(=O)=O ZINC000019934672 568855573 /nfs/dbraw/zinc/85/55/73/568855573.db2.gz RIDFETDGBMJJGW-JOCHJYFZSA-N 0 0 430.570 4.164 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCc2ccccc2C)S1(=O)=O ZINC000219186871 568884673 /nfs/dbraw/zinc/88/46/73/568884673.db2.gz AXZRNVXXVFCCLA-UHFFFAOYSA-N 0 0 444.556 4.407 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000006015357 569162402 /nfs/dbraw/zinc/16/24/02/569162402.db2.gz ZGDXTKXHVAUPBZ-DEOSSOPVSA-N 0 0 448.519 4.319 40 30 IIEBRN CCOC(=O)COc1c(Cl)cc(C=NNCc2ccccc2Cl)cc1OCC ZINC000008811941 569219126 /nfs/dbraw/zinc/21/91/26/569219126.db2.gz LYIAQHDFIFFMKL-FOKLQQMPSA-N 0 0 425.312 4.458 40 30 IIEBRN CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000026118640 569242496 /nfs/dbraw/zinc/24/24/96/569242496.db2.gz DUDXLWNKFKDSCD-UHFFFAOYSA-N 0 0 443.594 4.147 40 30 IIEBRN COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000028215656 569243154 /nfs/dbraw/zinc/24/31/54/569243154.db2.gz ZTVBKKXGCWVQNY-BUVRLJJBSA-N 0 0 434.521 4.033 40 30 IIEBRN C[C@@H](NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1 ZINC000028215636 569243223 /nfs/dbraw/zinc/24/32/23/569243223.db2.gz PCNOBOUVRATYCB-OAKZWBAKSA-N 0 0 432.549 4.263 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccccc1 ZINC000033662098 569245516 /nfs/dbraw/zinc/24/55/16/569245516.db2.gz MPXURCFRWIIJKX-UHFFFAOYSA-N 0 0 426.929 4.023 40 30 IIEBRN C=CCN(c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O ZINC000033665312 569245627 /nfs/dbraw/zinc/24/56/27/569245627.db2.gz HSLRQMVYQMEGQY-UHFFFAOYSA-N 0 0 434.561 4.481 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000107708080 569250982 /nfs/dbraw/zinc/25/09/82/569250982.db2.gz JDXROFQDLFXWER-UHFFFAOYSA-N 0 0 425.510 4.035 40 30 IIEBRN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 ZINC000107724809 569251115 /nfs/dbraw/zinc/25/11/15/569251115.db2.gz CPPKEBOMKWJUQH-MRXNPFEDSA-N 0 0 437.525 4.464 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2ccccc2o1 ZINC000108226452 569252734 /nfs/dbraw/zinc/25/27/34/569252734.db2.gz IFFKWAZFLIIZDN-UHFFFAOYSA-N 0 0 448.504 4.395 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000108217265 569252800 /nfs/dbraw/zinc/25/28/00/569252800.db2.gz JZLJECAMLHTJTJ-KRWDZBQOSA-N 0 0 438.553 4.021 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000033751951 569261870 /nfs/dbraw/zinc/26/18/70/569261870.db2.gz QXGFGKWEHUDARE-ZVBGSRNCSA-N 0 0 427.313 4.299 40 30 IIEBRN COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N ZINC000409092399 569286914 /nfs/dbraw/zinc/28/69/14/569286914.db2.gz VLXKILTVOVZQHX-BKUYFWCQSA-N 0 0 431.492 4.371 40 30 IIEBRN N#Cc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000409226497 569287301 /nfs/dbraw/zinc/28/73/01/569287301.db2.gz UKUYVLSZVWBDBT-RQZCQDPDSA-N 0 0 427.279 4.240 40 30 IIEBRN CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000409222725 569287313 /nfs/dbraw/zinc/28/73/13/569287313.db2.gz DGWFTIPOJKDLES-WOJGMQOQSA-N 0 0 440.297 4.202 40 30 IIEBRN CCN(CC)c1ccc(O)c(/C=N/N2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)c1 ZINC000008856636 569291280 /nfs/dbraw/zinc/29/12/80/569291280.db2.gz VGYYSZPZSXGFFC-NMVQVFOTSA-N 0 0 428.492 4.495 40 30 IIEBRN CCOC(=O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000009311715 569295203 /nfs/dbraw/zinc/29/52/03/569295203.db2.gz KKDREITZFMNMRK-NHDPSOOVSA-N 0 0 445.500 4.161 40 30 IIEBRN CC[C@@H]1CS/C(=N\c2ccc(Cl)cc2)N1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000009963425 569298671 /nfs/dbraw/zinc/29/86/71/569298671.db2.gz ZJURKXGKJRGYNZ-LYYOGKFUSA-N 0 0 442.972 4.491 40 30 IIEBRN COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1 ZINC000012172842 569303820 /nfs/dbraw/zinc/30/38/20/569303820.db2.gz RYXNQIQIWWSLGD-UHFFFAOYSA-N 0 0 430.873 4.010 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225669869 569406586 /nfs/dbraw/zinc/40/65/86/569406586.db2.gz GXZVGRWITQNYCC-NNMXDRDESA-N 0 0 449.956 4.051 40 30 IIEBRN CCOC(=O)C(C#N)=NNc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1OC ZINC000003162764 569441022 /nfs/dbraw/zinc/44/10/22/569441022.db2.gz HSMBPCNYTSWLCU-PCLIKHOPSA-N 0 0 435.267 4.109 40 30 IIEBRN CC1=C[C@@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030881998 291380848 /nfs/dbraw/zinc/38/08/48/291380848.db2.gz NJSKMVNOKHEUGO-SDHOMARFSA-N 0 0 444.579 4.244 40 30 biogenic,in-vitro IIEBRN C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681797 518682290 /nfs/dbraw/zinc/68/22/90/518682290.db2.gz GEEMGMOJBUUPBY-RXMQYKEDSA-N 0 0 448.175 4.205 40 30 IIEBRN C=CCN(c1cccc(NC(=O)c2cc(Br)ccc2Cl)c1)S(C)(=O)=O ZINC000225073773 518815545 /nfs/dbraw/zinc/81/55/45/518815545.db2.gz ZVXJLCQADKTKJR-UHFFFAOYSA-N 0 0 443.750 4.307 40 30 IIEBRN C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000014943644 518853524 /nfs/dbraw/zinc/85/35/24/518853524.db2.gz NNUOCHAVVLWNGS-FQEVSTJZSA-N 0 0 441.528 4.131 40 30 IIEBRN CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000012411301 520612437 /nfs/dbraw/zinc/61/24/37/520612437.db2.gz NHDCJFMLCSDPQW-VQUVXCFPSA-N 0 0 436.508 4.325 40 30 IIEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)c(C)c1 ZINC000013388842 521533117 /nfs/dbraw/zinc/53/31/17/521533117.db2.gz YKSSLJJKWBVOHZ-NVWMPKGRSA-N 0 0 439.537 4.209 40 30 IIEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000013388871 521533496 /nfs/dbraw/zinc/53/34/96/521533496.db2.gz ZULLUYWSUIPZKE-XOMICKMZSA-N 0 0 432.889 4.228 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013080571 525215927 /nfs/dbraw/zinc/21/59/27/525215927.db2.gz GLTQCIHVLZUHCT-LFPIHBKWSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1cccc(-c2cc(C(F)(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)c1 ZINC000225391333 525704827 /nfs/dbraw/zinc/70/48/27/525704827.db2.gz MDYVUGGOTOSCQL-YCPBAFNGSA-N 0 0 444.339 4.376 40 30 IIEBRN COC(=O)c1cccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)c1 ZINC000408540913 555801108 /nfs/dbraw/zinc/80/11/08/555801108.db2.gz CRSBHYDTCNRIQP-BRJLIKDPSA-N 0 0 429.436 4.225 40 30 IIEBRN C=CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408556927 555894506 /nfs/dbraw/zinc/89/45/06/555894506.db2.gz KYIJTNQXBMVMEU-UHFFFAOYSA-N 0 0 440.237 4.385 40 30 IIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC ZINC000408573950 555924552 /nfs/dbraw/zinc/92/45/52/555924552.db2.gz UFQHCBXQGAYLRV-OAQYLSRUSA-N 0 0 438.509 4.015 40 30 IIEBRN C=CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408586948 555939789 /nfs/dbraw/zinc/93/97/89/555939789.db2.gz DEUWVOQVXVEWDT-WEUBESEDSA-N 0 0 434.495 4.478 40 30 IIEBRN C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1nccs1 ZINC000408597162 555964773 /nfs/dbraw/zinc/96/47/73/555964773.db2.gz XTJPCFQQOWZKRX-UHFFFAOYSA-N 0 0 437.550 4.384 40 30 IIEBRN CC(C)COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000408600562 555968631 /nfs/dbraw/zinc/96/86/31/555968631.db2.gz DJDWUXDBRUKJSU-KOEQRZSOSA-N 0 0 437.592 4.333 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702909 556107281 /nfs/dbraw/zinc/10/72/81/556107281.db2.gz VDUCDLHMRXDTKK-USXRGHEGSA-N 0 0 435.520 4.488 40 30 IIEBRN CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408732533 556198460 /nfs/dbraw/zinc/19/84/60/556198460.db2.gz WLQIHESSLXMMPC-JOCHJYFZSA-N 0 0 439.468 4.132 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 ZINC000408739223 556209987 /nfs/dbraw/zinc/20/99/87/556209987.db2.gz UJHXZBBJTYPNBP-WQRHYEAKSA-N 0 0 430.913 4.482 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408749892 556231657 /nfs/dbraw/zinc/23/16/57/556231657.db2.gz JVCOARRJEZWMNY-FMCGGJTJSA-N 0 0 437.412 4.322 40 30 IIEBRN CCOC(=O)COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1OCC ZINC000009197324 556255267 /nfs/dbraw/zinc/25/52/67/556255267.db2.gz WWIZVFGVPUGZHO-FOKLQQMPSA-N 0 0 425.312 4.458 40 30 IIEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3cc(OC)ccc3c2)nc1 ZINC000009783772 556308929 /nfs/dbraw/zinc/30/89/29/556308929.db2.gz TWELYTRWTBCAND-LFVJCYFKSA-N 0 0 426.542 4.110 40 30 IIEBRN COc1cc(C(=O)O[C@@H]2C/C(C)=C\CC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000038191162 556612438 /nfs/dbraw/zinc/61/24/38/556612438.db2.gz JOMAEHBZUXNYRX-YYQNUYAYSA-N 0 0 448.556 4.159 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224468464 556629299 /nfs/dbraw/zinc/62/92/99/556629299.db2.gz DPZALMJFNJQOTI-UHFFFAOYSA-N 0 0 434.561 4.336 40 30 IIEBRN C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224705717 556642563 /nfs/dbraw/zinc/64/25/63/556642563.db2.gz IMUYVAPWXFJZBO-UHFFFAOYSA-N 0 0 433.698 4.326 40 30 IIEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225092223 556678293 /nfs/dbraw/zinc/67/82/93/556678293.db2.gz XKHMYYIQVMXSBF-UHFFFAOYSA-N 0 0 438.889 4.115 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1OC ZINC000408882982 556878585 /nfs/dbraw/zinc/87/85/85/556878585.db2.gz SCYHHPHFLXHSAF-DHDCSXOGSA-N 0 0 437.290 4.497 40 30 IIEBRN CCOc1c(Br)cc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408888353 556878864 /nfs/dbraw/zinc/87/88/64/556878864.db2.gz UQNFMOJIXHOVJC-CNHKJKLMSA-N 0 0 444.083 4.360 40 30 IIEBRN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC ZINC000408896810 556881142 /nfs/dbraw/zinc/88/11/42/556881142.db2.gz LHCUXSRSYVKSFR-UHFFFAOYSA-N 0 0 425.912 4.404 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC ZINC000408931722 556892884 /nfs/dbraw/zinc/89/28/84/556892884.db2.gz PJPTYCXDFRNWBK-OFOOKQEASA-N 0 0 437.359 4.172 40 30 IIEBRN CCOCCN1C(=O)/C(=C\c2ccccc2N2CCOCC2)S/C1=N/c1ccccc1 ZINC000408929375 556893891 /nfs/dbraw/zinc/89/38/91/556893891.db2.gz XPQOBAVMFZKAQP-FSZDVKHBSA-N 0 0 437.565 4.164 40 30 IIEBRN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000408932284 556896183 /nfs/dbraw/zinc/89/61/83/556896183.db2.gz BVRTZMSHPJBJER-NDENLUEZSA-N 0 0 430.489 4.148 40 30 IIEBRN N#CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O ZINC000408961294 556900900 /nfs/dbraw/zinc/90/09/00/556900900.db2.gz MINSIYOVUOSTLF-MHWRWJLKSA-N 0 0 432.274 4.382 40 30 IIEBRN Cc1cccc(Nc2nc(NN=Cc3cccc(O)c3)nc(N3CCC(C)CC3)n2)c1C ZINC000408977785 556907003 /nfs/dbraw/zinc/90/70/03/556907003.db2.gz JYWWXNOEYQYPIL-MFKUBSTISA-N 0 0 431.544 4.042 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OCC ZINC000409019381 556924074 /nfs/dbraw/zinc/92/40/74/556924074.db2.gz YXXWBWIKMAIVEE-CRRKTRLDSA-N 0 0 433.526 4.200 40 30 IIEBRN COc1cc(OC)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409037114 556928732 /nfs/dbraw/zinc/92/87/32/556928732.db2.gz MZUZGZZBJNUKJX-SQFVCTCFSA-N 0 0 427.114 4.180 40 30 IIEBRN C=CCOc1c(Br)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1OC ZINC000409062527 556940099 /nfs/dbraw/zinc/94/00/99/556940099.db2.gz WEJWHFBXDVYQBR-CIAFOILYSA-N 0 0 445.342 4.452 40 30 IIEBRN CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000409062985 556940404 /nfs/dbraw/zinc/94/04/04/556940404.db2.gz DXPQGPIZQZPOQU-OEAKJJBVSA-N 0 0 443.525 4.299 40 30 IIEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1cccc(F)c1 ZINC000409067307 556942131 /nfs/dbraw/zinc/94/21/31/556942131.db2.gz QCDWWWXXICBQQD-UHFFFAOYSA-N 0 0 428.456 4.261 40 30 IIEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409077729 556944276 /nfs/dbraw/zinc/94/42/76/556944276.db2.gz FPTLPXCUTVBKBV-FYJGNVAPSA-N 0 0 436.533 4.418 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2)C1=O ZINC000409077861 556948777 /nfs/dbraw/zinc/94/87/77/556948777.db2.gz ANNRERZRVMPFCM-RGEXLXHISA-N 0 0 437.517 4.223 40 30 IIEBRN O=C(COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1Cl)Nc1ccc(F)cc1 ZINC000409091493 556951827 /nfs/dbraw/zinc/95/18/27/556951827.db2.gz UTYHFKBVMKUCRL-BHGWPJFGSA-N 0 0 443.822 4.246 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409096475 556953126 /nfs/dbraw/zinc/95/31/26/556953126.db2.gz JVIFSYVTLWGJNV-DEDYPNTBSA-N 0 0 438.505 4.243 40 30 IIEBRN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)c(Br)c1 ZINC000409101525 556955784 /nfs/dbraw/zinc/95/57/84/556955784.db2.gz XYYBOAGPNOMFSL-OCKHKDLRSA-N 0 0 432.190 4.367 40 30 IIEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC ZINC000409149568 556974586 /nfs/dbraw/zinc/97/45/86/556974586.db2.gz JZPSNZFOPYPHQU-IBGZPJMESA-N 0 0 445.993 4.375 40 30 IIEBRN N#CCc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000020063135 556977316 /nfs/dbraw/zinc/97/73/16/556977316.db2.gz KZVLSFKAKWFBNT-UHFFFAOYSA-N 0 0 437.908 4.220 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1Cl ZINC000409200005 556999212 /nfs/dbraw/zinc/99/92/12/556999212.db2.gz GLPNVSDWFDKLHF-IIMQCXAKSA-N 0 0 434.945 4.342 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1OCC ZINC000409209878 557004250 /nfs/dbraw/zinc/00/42/50/557004250.db2.gz HYRQAYBLLNTUPQ-MOSHPQCFSA-N 0 0 446.569 4.332 40 30 IIEBRN COc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000409214872 557009419 /nfs/dbraw/zinc/00/94/19/557009419.db2.gz VCFVPAZQHOLCGC-UHFFFAOYSA-N 0 0 432.314 4.167 40 30 IIEBRN COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC ZINC000409244606 557026827 /nfs/dbraw/zinc/02/68/27/557026827.db2.gz GDIONUDHUJSEBX-VCHYOVAHSA-N 0 0 446.912 4.100 40 30 IIEBRN Cc1cc(N2CCCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409280413 557046385 /nfs/dbraw/zinc/04/63/85/557046385.db2.gz KDARKMYISSTVSA-UHFFFAOYSA-N 0 0 425.330 4.258 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F ZINC000409298345 557055063 /nfs/dbraw/zinc/05/50/63/557055063.db2.gz WLACJPWONPHEPQ-UHFFFAOYSA-N 0 0 429.293 4.089 40 30 IIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 ZINC000409306195 557058905 /nfs/dbraw/zinc/05/89/05/557058905.db2.gz PLZGNCWCDVQHKD-UHFFFAOYSA-N 0 0 439.313 4.241 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409320300 557059065 /nfs/dbraw/zinc/05/90/65/557059065.db2.gz ARDBTGFZRGDSSE-AWEZNQCLSA-N 0 0 439.313 4.457 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1C ZINC000409329644 557064070 /nfs/dbraw/zinc/06/40/70/557064070.db2.gz GPKNZIDUJFXMJR-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000409334150 557066831 /nfs/dbraw/zinc/06/68/31/557066831.db2.gz VQATYIJGPDBNDC-WOJGMQOQSA-N 0 0 426.475 4.021 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 ZINC000409338603 557073721 /nfs/dbraw/zinc/07/37/21/557073721.db2.gz MVHBWTCXVRQDLR-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN C#CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409362742 557082826 /nfs/dbraw/zinc/08/28/26/557082826.db2.gz SNODFFRXLXHOTF-NDENLUEZSA-N 0 0 441.892 4.280 40 30 IIEBRN CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1 ZINC000409358142 557085384 /nfs/dbraw/zinc/08/53/84/557085384.db2.gz KFWPBTGRYLWBLP-MOSHPQCFSA-N 0 0 435.505 4.387 40 30 IIEBRN COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccccc1 ZINC000409358940 557085724 /nfs/dbraw/zinc/08/57/24/557085724.db2.gz MXKVJZVPWYZISC-UHFFFAOYSA-N 0 0 435.867 4.225 40 30 IIEBRN CCN1C(=O)/C(=C/c2cc(C)c(O)c(C)c2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000409372732 557089963 /nfs/dbraw/zinc/08/99/63/557089963.db2.gz IBWVMPABIPCNNT-AQAUNXFGSA-N 0 0 437.565 4.470 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000409373057 557089989 /nfs/dbraw/zinc/08/99/89/557089989.db2.gz QDTHCKIESOTEAC-UFFVCSGVSA-N 0 0 426.767 4.499 40 30 IIEBRN CCOC(=O)C1C=CC(=NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C=C1 ZINC000409416060 557110587 /nfs/dbraw/zinc/11/05/87/557110587.db2.gz LIBYMBSJOPJQEM-UHFFFAOYSA-N 0 0 438.505 4.025 40 30 IIEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H]([C@@H]3CC=C(CCC=C(C)C)C[C@H]3C)N2N1 ZINC000588225532 557152386 /nfs/dbraw/zinc/15/23/86/557152386.db2.gz STOHOMTWMVJZFT-FPGHNAPASA-N 0 0 448.636 4.095 40 30 IIEBRN Cc1ccc(/N=C2\SCCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cc1Cl ZINC000100892985 557277955 /nfs/dbraw/zinc/27/79/55/557277955.db2.gz WVCQLFXBGAIHNJ-GYHWCHFESA-N 0 0 441.940 4.288 40 30 IIEBRN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(Cl)cc2)N(C)C1=O ZINC000101013371 557281002 /nfs/dbraw/zinc/28/10/02/557281002.db2.gz UQZSSVAUMPUFDB-FGIXQLCWSA-N 0 0 442.884 4.137 40 30 IIEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317050 557290695 /nfs/dbraw/zinc/29/06/95/557290695.db2.gz WPHLRTJATSKALP-CBGCSSRTSA-N 0 0 448.654 4.383 40 30 IIEBRN CN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccc(F)cc1 ZINC000105126193 557330186 /nfs/dbraw/zinc/33/01/86/557330186.db2.gz LGTVDPNBMFBILJ-CYNURGJPSA-N 0 0 436.306 4.178 40 30 IIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1 ZINC000013842053 557394984 /nfs/dbraw/zinc/39/49/84/557394984.db2.gz IPVGDCBQRGZQSI-UHFFFAOYSA-N 0 0 442.972 4.148 40 30 IIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000014135050 557422723 /nfs/dbraw/zinc/42/27/23/557422723.db2.gz RWBIOYKSAAKHOV-LQDNNDEMSA-N 0 0 447.412 4.455 40 30 IIEBRN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC ZINC000014400771 557446230 /nfs/dbraw/zinc/44/62/30/557446230.db2.gz MUCHMDXUDZXMAN-UHFFFAOYSA-N 0 0 428.554 4.241 40 30 IIEBRN Cc1cc(C)nc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063783 557496247 /nfs/dbraw/zinc/49/62/47/557496247.db2.gz MLRZDCVDVXNSTQ-UHFFFAOYSA-N 0 0 448.477 4.294 40 30 IIEBRN N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000020233681 557519236 /nfs/dbraw/zinc/51/92/36/557519236.db2.gz AODQPNMNAIOCCM-UHFFFAOYSA-N 0 0 439.924 4.240 40 30 IIEBRN N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000223975027 557537591 /nfs/dbraw/zinc/53/75/91/557537591.db2.gz WCQYBERSQMYZHZ-UHFFFAOYSA-N 0 0 425.897 4.459 40 30 IIEBRN CC(N=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc2c3c(cccc31)CC2 ZINC000033958597 557811315 /nfs/dbraw/zinc/81/13/15/557811315.db2.gz FYWOMBRBZPYHLA-STBIYBPSSA-N 0 0 427.556 4.160 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O ZINC000260928701 568630782 /nfs/dbraw/zinc/63/07/82/568630782.db2.gz KOKMDRLCJUPRPA-HSZRJFAPSA-N 0 0 426.582 4.399 40 30 IIEBRN COc1ccc(-c2ccc(-c3nnn(CC(=O)Nc4sc(C)c(C)c4C#N)n3)cc2)cc1 ZINC000000924214 568637437 /nfs/dbraw/zinc/63/74/37/568637437.db2.gz JJBWDCATECVVMJ-UHFFFAOYSA-N 0 0 444.520 4.204 40 30 IIEBRN CCOc1cc(C=NN2C(=O)[C@H](C)SC2=S)c(Br)cc1OC(C)C ZINC000002799726 568789411 /nfs/dbraw/zinc/78/94/11/568789411.db2.gz XFWCWIOPYVKMSK-WBFHQNOSSA-N 0 0 431.377 4.218 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O ZINC000015012787 568827831 /nfs/dbraw/zinc/82/78/31/568827831.db2.gz MVKSKPBWYQTHJK-BKUYFWCQSA-N 0 0 429.501 4.258 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015635 568852719 /nfs/dbraw/zinc/85/27/19/568852719.db2.gz FSDMEUAKLBORKC-HSZRJFAPSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015563 568852778 /nfs/dbraw/zinc/85/27/78/568852778.db2.gz YJCNSZVXMGCLSC-JOCHJYFZSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCC2)C1 ZINC000019015742 568852827 /nfs/dbraw/zinc/85/28/27/568852827.db2.gz ZYZXCOBGLRJLQG-MHZLTWQESA-N 0 0 431.580 4.392 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019015585 568852947 /nfs/dbraw/zinc/85/29/47/568852947.db2.gz KRGUTBMJKUCHNR-QHCPKHFHSA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019015303 568853024 /nfs/dbraw/zinc/85/30/24/568853024.db2.gz SKXFCHIQHQGSNJ-HSZRJFAPSA-N 0 0 445.588 4.068 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015270 568853340 /nfs/dbraw/zinc/85/33/40/568853340.db2.gz LYYWOKBVPXHWCF-SANMLTNESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1 ZINC000020061817 568855659 /nfs/dbraw/zinc/85/56/59/568855659.db2.gz KGPBHSNWMVLSQO-UHFFFAOYSA-N 0 0 428.554 4.233 40 30 IIEBRN C=CCn1c(SCCC(=O)Nc2ccccn2)nnc1-c1ccc(Br)cc1 ZINC000020161300 568855661 /nfs/dbraw/zinc/85/56/61/568855661.db2.gz KIDLXDMUEPPBRK-UHFFFAOYSA-N 0 0 444.358 4.410 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 ZINC000218491435 568883943 /nfs/dbraw/zinc/88/39/43/568883943.db2.gz QWKFCNJIGCZZCE-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000219644594 568884826 /nfs/dbraw/zinc/88/48/26/568884826.db2.gz MMWZSQGRYUVQIX-UHFFFAOYSA-N 0 0 428.286 4.336 40 30 IIEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000009063696 569219958 /nfs/dbraw/zinc/21/99/58/569219958.db2.gz BBBBSGMRJCZZDM-UHFFFAOYSA-N 0 0 429.923 4.246 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000033769257 569246706 /nfs/dbraw/zinc/24/67/06/569246706.db2.gz IIRJUEMROOVVIQ-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1 ZINC000034793288 569247713 /nfs/dbraw/zinc/24/77/13/569247713.db2.gz QXBZUWDWDVUMBC-UHFFFAOYSA-N 0 0 436.537 4.427 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 ZINC000058604201 569249619 /nfs/dbraw/zinc/24/96/19/569249619.db2.gz JLEYRGZBUNFHTM-UHFFFAOYSA-N 0 0 444.553 4.077 40 30 IIEBRN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000409092130 569286936 /nfs/dbraw/zinc/28/69/36/569286936.db2.gz VMOQQLCHSXRIML-RGVLZGJSSA-N 0 0 436.489 4.125 40 30 IIEBRN CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409253073 569287473 /nfs/dbraw/zinc/28/74/73/569287473.db2.gz YOLAZAZKCJXISB-VCHYOVAHSA-N 0 0 425.872 4.102 40 30 IIEBRN N#CCCN(C(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S)c1ccccc1 ZINC000012032419 569303573 /nfs/dbraw/zinc/30/35/73/569303573.db2.gz WMIGBZGAGJBSTL-OBGWFSINSA-N 0 0 425.535 4.208 40 30 IIEBRN CN(C)c1ccc(/C=[NH+]/[N-]c2nc(-c3cc4ccccc4oc3=O)cs2)cc1[N+](=O)[O-] ZINC000014921039 569582934 /nfs/dbraw/zinc/58/29/34/569582934.db2.gz YDNSZARIBGIFRC-SSDVNMTOSA-N 0 0 435.465 4.337 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000208786270 518315891 /nfs/dbraw/zinc/31/58/91/518315891.db2.gz MSINWVBXOVMPEM-GZTJUZNOSA-N 0 0 425.282 4.276 40 30 IIEBRN C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681798 518681750 /nfs/dbraw/zinc/68/17/50/518681750.db2.gz GEEMGMOJBUUPBY-YFKPBYRVSA-N 0 0 448.175 4.205 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O ZINC000019015572 518865551 /nfs/dbraw/zinc/86/55/51/518865551.db2.gz UVDDGNQLUWPYPW-QHCPKHFHSA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccccn2)C1 ZINC000019235511 518930527 /nfs/dbraw/zinc/93/05/27/518930527.db2.gz HXNQGAQFXNSXKP-NDEPHWFRSA-N 0 0 439.559 4.434 40 30 IIEBRN C=CCc1cc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)ccc1OC ZINC000072341470 519127475 /nfs/dbraw/zinc/12/74/75/519127475.db2.gz LWCLEFVCEBHGSA-QFIPXVFZSA-N 0 0 443.551 4.319 40 30 IIEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1 ZINC000012116508 519267483 /nfs/dbraw/zinc/26/74/83/519267483.db2.gz RFVISROPFRBXQG-GOSISDBHSA-N 0 0 448.567 4.333 40 30 IIEBRN CCCCNC(=S)N(C)/N=C/c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 ZINC000013140487 520689315 /nfs/dbraw/zinc/68/93/15/520689315.db2.gz MQRPTGWTGVWXLS-MFKUBSTISA-N 0 0 443.569 4.001 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1OCC ZINC000013424140 520800261 /nfs/dbraw/zinc/80/02/61/520800261.db2.gz LEYGLJBTBQSXPJ-UNOMPAQXSA-N 0 0 444.484 4.058 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000020059141 524910742 /nfs/dbraw/zinc/91/07/42/524910742.db2.gz FAFUYSQBPAULSL-BSEYFRJRSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013059366 525216878 /nfs/dbraw/zinc/21/68/78/525216878.db2.gz RXOPAZWQRSKVHK-OYLFLEFRSA-N 0 0 447.535 4.260 40 30 IIEBRN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4cccc(F)c4)C2)C3)c1 ZINC000015672332 526693346 /nfs/dbraw/zinc/69/33/46/526693346.db2.gz ZQRIOUABBYJPIO-PKOBYXMFSA-N 0 0 428.467 4.177 40 30 biogenic,in-vitro IIEBRN Cc1onc(C(C)C)c1C(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1 ZINC000012222748 526856180 /nfs/dbraw/zinc/85/61/80/526856180.db2.gz AXLRYGLLTPUSTN-UHFFFAOYSA-N 0 0 434.540 4.334 40 30 IIEBRN O=[N+]([O-])c1nc(N=NCc2cccc([N+](=O)[O-])c2)n(C(c2ccccc2)c2ccccc2)n1 ZINC000095116172 527417835 /nfs/dbraw/zinc/41/78/35/527417835.db2.gz SHBNUNWJHYMWER-HZHRSRAPSA-N 0 0 443.423 4.178 40 30 IIEBRN C=CCOc1c(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cccc1OC ZINC000408534514 555752068 /nfs/dbraw/zinc/75/20/68/555752068.db2.gz SRYUQIXVBQCLBT-PDGQHHTCSA-N 0 0 426.450 4.405 40 30 IIEBRN C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC ZINC000408571413 555915070 /nfs/dbraw/zinc/91/50/70/555915070.db2.gz ORDNRJXJXRKZDY-HXUWFJFHSA-N 0 0 426.498 4.259 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)SC1=S ZINC000408573239 555923378 /nfs/dbraw/zinc/92/33/78/555923378.db2.gz JINQRGFMGPEYKC-UYRXBGFRSA-N 0 0 440.546 4.100 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1F ZINC000408594976 555961359 /nfs/dbraw/zinc/96/13/59/555961359.db2.gz DVGOHZYOEXEXSG-UHFFFAOYSA-N 0 0 440.500 4.178 40 30 IIEBRN CCCOc1ccccc1C=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000408600712 555969069 /nfs/dbraw/zinc/96/90/69/555969069.db2.gz FIVLAGXKUJGCGN-NLRVBDNBSA-N 0 0 439.523 4.437 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702462 556106028 /nfs/dbraw/zinc/10/60/28/556106028.db2.gz DRCBYYGVLANNIC-SFHVURJKSA-N 0 0 430.482 4.050 40 30 IIEBRN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702934 556107240 /nfs/dbraw/zinc/10/72/40/556107240.db2.gz WHCZHAGECCZYIS-JOCHJYFZSA-N 0 0 439.508 4.184 40 30 IIEBRN O=[N+]([O-])c1cc2c(cc1CN=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)OCO2 ZINC000408729376 556158584 /nfs/dbraw/zinc/15/85/84/556158584.db2.gz BECXGCSGRQFCTB-LTGYVZTRSA-N 0 0 425.216 4.345 40 30 IIEBRN CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408729790 556162504 /nfs/dbraw/zinc/16/25/04/556162504.db2.gz DBPYZHYSTABRBI-FYKNVYQJSA-N 0 0 438.483 4.096 40 30 IIEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(I)cc3)o2)nc1 ZINC000408749693 556231355 /nfs/dbraw/zinc/23/13/55/556231355.db2.gz IVARBESVYPLUJE-GRSHGNNSSA-N 0 0 434.193 4.300 40 30 IIEBRN Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)c1 ZINC000010368661 556333480 /nfs/dbraw/zinc/33/34/80/556333480.db2.gz UUMSCLHMIWHEQY-UHFFFAOYSA-N 0 0 433.533 4.280 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000220736406 556438062 /nfs/dbraw/zinc/43/80/62/556438062.db2.gz UGIBOJHOZDLYSD-FQEVSTJZSA-N 0 0 436.961 4.397 40 30 IIEBRN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCCCC3)n2)cc1 ZINC000014920582 556458717 /nfs/dbraw/zinc/45/87/17/556458717.db2.gz NCAKKRRSXVGZQB-UCQKPKSFSA-N 0 0 436.451 4.099 40 30 IIEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504266 556538750 /nfs/dbraw/zinc/53/87/50/556538750.db2.gz KDRVTHBFZXWQLH-RRQHQGNBSA-N 0 0 444.578 4.126 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635378 556543532 /nfs/dbraw/zinc/54/35/32/556543532.db2.gz HKNVYPKPLFSNJJ-BOJWAVRLSA-N 0 0 435.398 4.031 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCCC(C)(C)C2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474818 556628649 /nfs/dbraw/zinc/62/86/49/556628649.db2.gz KVLHJJUDCQMFFI-UHFFFAOYSA-N 0 0 426.582 4.326 40 30 IIEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1 ZINC000225029613 556675907 /nfs/dbraw/zinc/67/59/07/556675907.db2.gz YOLJELFFKUVBGD-UHFFFAOYSA-N 0 0 446.579 4.178 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000225950508 556683421 /nfs/dbraw/zinc/68/34/21/556683421.db2.gz LHFCESNERNANBF-OAQYLSRUSA-N 0 0 434.945 4.232 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000170264028 556691811 /nfs/dbraw/zinc/69/18/11/556691811.db2.gz FULBWTCNLQEWLQ-HXUWFJFHSA-N 0 0 429.900 4.439 40 30 IIEBRN Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 ZINC000001354202 556781724 /nfs/dbraw/zinc/78/17/24/556781724.db2.gz TWLUDUKESPLMOL-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1Cl ZINC000408782553 556855036 /nfs/dbraw/zinc/85/50/36/556855036.db2.gz IFJDEWDSVJUPHK-WYMPLXKRSA-N 0 0 425.872 4.256 40 30 IIEBRN COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1 ZINC000408809478 556861779 /nfs/dbraw/zinc/86/17/79/556861779.db2.gz OCHCIOTXOLZFRT-UHFFFAOYSA-N 0 0 430.893 4.023 40 30 IIEBRN C#CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OCC ZINC000408841086 556867491 /nfs/dbraw/zinc/86/74/91/556867491.db2.gz HLQVJQZVPPZOOE-QHCPKHFHSA-N 0 0 443.499 4.229 40 30 IIEBRN CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000408847680 556869546 /nfs/dbraw/zinc/86/95/46/556869546.db2.gz NZAKYAVGZNTFNS-ZVBGSRNCSA-N 0 0 442.766 4.247 40 30 IIEBRN O=C(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)C(=O)Nc1ccccc1 ZINC000408875510 556876380 /nfs/dbraw/zinc/87/63/80/556876380.db2.gz JKZMWIPRILHHSC-FOKLQQMPSA-N 0 0 444.260 4.187 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000408888697 556878872 /nfs/dbraw/zinc/87/88/72/556878872.db2.gz ZFMBUHVPIFRMIP-APSNUPSMSA-N 0 0 433.283 4.078 40 30 IIEBRN C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408896950 556883084 /nfs/dbraw/zinc/88/30/84/556883084.db2.gz LVSQAGSJAOZTNH-UHFFFAOYSA-N 0 0 449.547 4.157 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408907348 556884971 /nfs/dbraw/zinc/88/49/71/556884971.db2.gz MHPTTWUUNDIZRA-NMSSZPRHSA-N 0 0 426.494 4.114 40 30 IIEBRN CCOCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccccc1 ZINC000408930231 556894069 /nfs/dbraw/zinc/89/40/69/556894069.db2.gz UJTFPTWHNKZOGK-UPTBLFBTSA-N 0 0 442.537 4.353 40 30 IIEBRN O=C(COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1)Nc1ccc(F)cc1 ZINC000408930716 556894525 /nfs/dbraw/zinc/89/45/25/556894525.db2.gz BAVHUTFHVUTZQM-WPWMEQJKSA-N 0 0 433.483 4.430 40 30 IIEBRN C=CCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1Br ZINC000408942865 556897527 /nfs/dbraw/zinc/89/75/27/556897527.db2.gz RBAKNYRWILGSPT-SFQUDFHCSA-N 0 0 425.282 4.456 40 30 IIEBRN CCOc1cc(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1O ZINC000408962750 556901599 /nfs/dbraw/zinc/90/15/99/556901599.db2.gz UJYVQYCPMCJOGJ-CXUHLZMHSA-N 0 0 449.326 4.454 40 30 IIEBRN COC(=O)COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O ZINC000408965678 556902492 /nfs/dbraw/zinc/90/24/92/556902492.db2.gz XDIGNFQZPMEMAV-OQLLNIDSSA-N 0 0 437.304 4.437 40 30 IIEBRN C#CCOc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000409001811 556914602 /nfs/dbraw/zinc/91/46/02/556914602.db2.gz KSXUFDJDRWWPJL-HKWRFOASSA-N 0 0 435.501 4.251 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC ZINC000409006834 556916327 /nfs/dbraw/zinc/91/63/27/556916327.db2.gz MDLXCMYGYUCSQN-UVTDQMKNSA-N 0 0 426.357 4.081 40 30 IIEBRN O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000409066867 556942195 /nfs/dbraw/zinc/94/21/95/556942195.db2.gz MVKQHQLQUDKKQL-UHFFFAOYSA-N 0 0 449.528 4.155 40 30 IIEBRN CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409089575 556951359 /nfs/dbraw/zinc/95/13/59/556951359.db2.gz NBOYHJBNQOKFMP-NVNXTCNLSA-N 0 0 426.277 4.386 40 30 IIEBRN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 ZINC000409140209 556971899 /nfs/dbraw/zinc/97/18/99/556971899.db2.gz GGWNMVPBHGRTHG-UHFFFAOYSA-N 0 0 427.460 4.205 40 30 IIEBRN CCOc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 ZINC000409145785 556976900 /nfs/dbraw/zinc/97/69/00/556976900.db2.gz PRBSBXKFHJANOX-BBJJLJPOSA-N 0 0 444.553 4.305 40 30 IIEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Br)o1)C1c3ccccc3C2c2ccccc21 ZINC000409146197 556977231 /nfs/dbraw/zinc/97/72/31/556977231.db2.gz RGHXFBVJWBDYJQ-WYTNAELNSA-N 0 0 447.288 4.268 40 30 IIEBRN C#CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000409167456 556982641 /nfs/dbraw/zinc/98/26/41/556982641.db2.gz LRYBEFAZFCIZDC-LFIBNONCSA-N 0 0 431.673 4.212 40 30 IIEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccc(C#N)cc3)c(OC)c2)cc1OC ZINC000020196424 556997165 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40 30 IIEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409278409 557045038 /nfs/dbraw/zinc/04/50/38/557045038.db2.gz DWOBGLUVYUKGMD-UHFFFAOYSA-N 0 0 430.464 4.247 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F ZINC000409279383 557046064 /nfs/dbraw/zinc/04/60/64/557046064.db2.gz INEODHMYHNLUPK-UHFFFAOYSA-N 0 0 425.261 4.279 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OC)c1 ZINC000409295814 557053097 /nfs/dbraw/zinc/05/30/97/557053097.db2.gz RNUBJZQYEMQMLZ-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc21 ZINC000409307773 557056258 /nfs/dbraw/zinc/05/62/58/557056258.db2.gz UTGOSBQKLIDAEU-UHFFFAOYSA-N 0 0 447.292 4.405 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1O ZINC000409306994 557059187 /nfs/dbraw/zinc/05/91/87/557059187.db2.gz RMODJTWFNRVTCK-UHFFFAOYSA-N 0 0 444.329 4.443 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000409326908 557061684 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CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000002938181 557135136 /nfs/dbraw/zinc/13/51/36/557135136.db2.gz IKONLAFXVUXEGK-RDTXWAMCSA-N 0 0 439.375 4.094 40 30 IIEBRN CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000010336280 557216808 /nfs/dbraw/zinc/21/68/08/557216808.db2.gz FCPDRBRRGSVCHF-UHFFFAOYSA-N 0 0 437.496 4.110 40 30 IIEBRN CC(C)NC(=CC(O)(C(F)(F)F)C(F)(F)F)CC(N)(C(F)(F)F)C(F)(F)F ZINC000100086646 557240258 /nfs/dbraw/zinc/24/02/58/557240258.db2.gz KTJWZTDGPOHELR-GOTRBWPWSA-N 0 0 430.233 4.294 40 30 IIEBRN CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(CC#N)cc1 ZINC000219476058 557252550 /nfs/dbraw/zinc/25/25/50/557252550.db2.gz HOUDQQYOABSCMV-UHFFFAOYSA-N 0 0 431.517 4.129 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc1OC ZINC000100298447 557257118 /nfs/dbraw/zinc/25/71/18/557257118.db2.gz LUGZKCVIIJWOSY-TWGQILOBSA-N 0 0 440.521 4.261 40 30 IIEBRN O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000100367908 557259172 /nfs/dbraw/zinc/25/91/72/557259172.db2.gz QEFVSJCHAIJCPA-UHFFFAOYSA-N 0 0 446.244 4.040 40 30 IIEBRN O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000101313859 557289710 /nfs/dbraw/zinc/28/97/10/557289710.db2.gz VLQMJEZUUTWGGF-FBILQTODSA-N 0 0 444.981 4.051 40 30 IIEBRN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccccc2)C(Cl)(Cl)C1(Cl)Cl ZINC000101418564 557292503 /nfs/dbraw/zinc/29/25/03/557292503.db2.gz GLEZWAWLNZNGTR-BKUYFWCQSA-N 0 0 437.131 4.409 40 30 IIEBRN COc1cccc(/C=N/C(/N=C\c2cccc(OC)c2O)c2cccc(OC)c2O)c1O ZINC000104275798 557323562 /nfs/dbraw/zinc/32/35/62/557323562.db2.gz QYOVXBVXFAJHQH-KGRJIBJCSA-N 0 0 436.464 4.066 40 30 IIEBRN COC(=O)c1ccccc1/N=C\c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 ZINC000104296729 557324361 /nfs/dbraw/zinc/32/43/61/557324361.db2.gz DDZICDSETJMYBB-ITYLOYPMSA-N 0 0 447.516 4.333 40 30 IIEBRN O=C(COc1ccccc1F)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000015906725 557466379 /nfs/dbraw/zinc/46/63/79/557466379.db2.gz KBKYXPMXUCMBHS-NJNXFGOHSA-N 0 0 440.272 4.198 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000020059147 557514996 /nfs/dbraw/zinc/51/49/96/557514996.db2.gz FAFUYSQBPAULSL-SHACYNPGSA-N 0 0 447.535 4.260 40 30 IIEBRN N#CCc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000224030860 557547883 /nfs/dbraw/zinc/54/78/83/557547883.db2.gz JCKQUBDDUDNHNG-UHFFFAOYSA-N 0 0 425.897 4.459 40 30 IIEBRN Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(CC#N)cc4)ccc32)cc1 ZINC000226090212 557805140 /nfs/dbraw/zinc/80/51/40/557805140.db2.gz QYBUDLWVDXHSPE-UHFFFAOYSA-N 0 0 431.517 4.065 40 30 IIEBRN C[C@@H]1Cc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2N1S(=O)(=O)c1ccccc1 ZINC000226090636 557805206 /nfs/dbraw/zinc/80/52/06/557805206.db2.gz CMLYTQPDXLOXQB-QGZVFWFLSA-N 0 0 431.517 4.145 40 30 IIEBRN COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1OC ZINC000059105737 557814779 /nfs/dbraw/zinc/81/47/79/557814779.db2.gz ZYEUCMWVTUKCPU-DHDCSXOGSA-N 0 0 437.290 4.497 40 30 IIEBRN Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCC[N@@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000585294611 568632919 /nfs/dbraw/zinc/63/29/19/568632919.db2.gz SGQKPHTUPFPTGO-QFIPXVFZSA-N 0 0 428.496 4.221 40 30 IIEBRN Cc1cc(C(F)(F)F)nc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N ZINC000001010413 568651999 /nfs/dbraw/zinc/65/19/99/568651999.db2.gz SRONBFYEBKWWNA-ZDUSSCGKSA-N 0 0 425.819 4.358 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015470 568852854 /nfs/dbraw/zinc/85/28/54/568852854.db2.gz HJMOMQNZLMRBTE-VWLOTQADSA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015479 568852940 /nfs/dbraw/zinc/85/29/40/568852940.db2.gz HRKAQMOBSVTDRU-XMMPIXPASA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 ZINC000019861077 568855336 /nfs/dbraw/zinc/85/53/36/568855336.db2.gz HUPJXXWSSMFARX-SFHVURJKSA-N 0 0 448.972 4.085 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(C)c2C)S1(=O)=O 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C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000033554977 569244604 /nfs/dbraw/zinc/24/46/04/569244604.db2.gz USZAUJVVCJLXCI-UHFFFAOYSA-N 0 0 442.516 4.230 40 30 IIEBRN CC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)c(C#N)c1C ZINC000108970480 569253274 /nfs/dbraw/zinc/25/32/74/569253274.db2.gz JPQZLUZZGRUKSF-UHFFFAOYSA-N 0 0 440.472 4.159 40 30 IIEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000033695036 569261828 /nfs/dbraw/zinc/26/18/28/569261828.db2.gz XCIBFLZNTSYZHK-FOKLQQMPSA-N 0 0 444.578 4.011 40 30 IIEBRN C=CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OCC ZINC000034799720 569262045 /nfs/dbraw/zinc/26/20/45/569262045.db2.gz LXFCHUDXYKEXKO-XKZIYDEJSA-N 0 0 433.302 4.402 40 30 IIEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000409070745 569286843 /nfs/dbraw/zinc/28/68/43/569286843.db2.gz GRAOGOWDNBAZOW-UGVMZYNRSA-N 0 0 445.500 4.159 40 30 IIEBRN N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 ZINC000214475159 569287922 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30 IIEBRN C=CCN(c1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224377330 518809542 /nfs/dbraw/zinc/80/95/42/518809542.db2.gz VDQWGRHZXJNTRJ-UHFFFAOYSA-N 0 0 449.532 4.279 40 30 IIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cccc(C)c1 ZINC000012482667 518842331 /nfs/dbraw/zinc/84/23/31/518842331.db2.gz OMZVIAVFGZEJFF-BBJJLJPOSA-N 0 0 439.537 4.159 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 ZINC000019015737 518931175 /nfs/dbraw/zinc/93/11/75/518931175.db2.gz HCOUILJCUOEUBN-MHZLTWQESA-N 0 0 431.580 4.392 40 30 IIEBRN C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000224945209 519035421 /nfs/dbraw/zinc/03/54/21/519035421.db2.gz PWJCORLTTGJDRJ-UHFFFAOYSA-N 0 0 444.336 4.317 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 ZINC000019861075 519038943 /nfs/dbraw/zinc/03/89/43/519038943.db2.gz GXPDOMLSXJAUBQ-SFHVURJKSA-N 0 0 448.972 4.085 40 30 IIEBRN CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000027642038 519742834 /nfs/dbraw/zinc/74/28/34/519742834.db2.gz GKTGBSHVNAVDCL-LRTVNZSJSA-N 0 0 428.569 4.171 40 30 in-vitro IIEBRN CCCOc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000022607027 520424089 /nfs/dbraw/zinc/42/40/89/520424089.db2.gz LCFSIKUFNBSEHH-FQEVSTJZSA-N 0 0 434.540 4.114 40 30 IIEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cccc3ccccc32)c([N+](=O)[O-])c1 ZINC000012600979 520797507 /nfs/dbraw/zinc/79/75/07/520797507.db2.gz YJLCKZWOSSKFJA-PXLXIMEGSA-N 0 0 426.498 4.225 40 30 IIEBRN CCN(CC)c1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673927 520923711 /nfs/dbraw/zinc/92/37/11/520923711.db2.gz UIMPIVHQLXPGTC-OAQYLSRUSA-N 0 0 447.583 4.171 40 30 IIEBRN CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=N\C[C@@H]1CCCO1)S3 ZINC000004858458 521308870 /nfs/dbraw/zinc/30/88/70/521308870.db2.gz MCOSBFAMNGORSC-PONTWAKMSA-N 0 0 427.570 4.255 40 30 IIEBRN CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCSC2=Nc2ccc(OCC)cc2)c1C ZINC000012555722 521375252 /nfs/dbraw/zinc/37/52/52/521375252.db2.gz FTONMWCGLBGFLB-ZNTNEXAZSA-N 0 0 429.542 4.126 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000006407899 522883845 /nfs/dbraw/zinc/88/38/45/522883845.db2.gz VHAODHNKCAQENF-VOIUYBSRSA-N 0 0 437.492 4.140 40 30 IIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3nc4ccccc4s3)nc2cc1OC ZINC000035288743 523056531 /nfs/dbraw/zinc/05/65/31/523056531.db2.gz GVKIAVLBFHTHMT-UHFFFAOYSA-N 0 0 436.518 4.464 40 30 IIEBRN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC ZINC000006281055 524168867 /nfs/dbraw/zinc/16/88/67/524168867.db2.gz RMMXHLONTJJVIG-WNSKOXEYSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C ZINC000013425274 524328277 /nfs/dbraw/zinc/32/82/77/524328277.db2.gz LLFGZCOZCZQZLU-BWORXHKJSA-N 0 0 448.342 4.048 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013059369 525215378 /nfs/dbraw/zinc/21/53/78/525215378.db2.gz RXOPAZWQRSKVHK-IZHWHUGBSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc2nc(NCCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 ZINC000035312436 525677013 /nfs/dbraw/zinc/67/70/13/525677013.db2.gz FCUQWCWFBKSEKK-UHFFFAOYSA-N 0 0 439.313 4.110 40 30 IIEBRN Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1C ZINC000035291922 526225091 /nfs/dbraw/zinc/22/50/91/526225091.db2.gz FBZXGJKCTYHGQI-UHFFFAOYSA-N 0 0 428.945 4.157 40 30 IIEBRN S=C(N/N=C\c1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000033542070 526382421 /nfs/dbraw/zinc/38/24/21/526382421.db2.gz DHBVMLGLHNYHHQ-JAIQZWGSSA-N 0 0 439.366 4.058 40 30 IIEBRN N#Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c(F)c1 ZINC000017097924 526593421 /nfs/dbraw/zinc/59/34/21/526593421.db2.gz YMMIVCQQOUYZCQ-UHFFFAOYSA-N 0 0 432.480 4.005 40 30 IIEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O ZINC000408536063 555758288 /nfs/dbraw/zinc/75/82/88/555758288.db2.gz XQFWVTWOOSGDKY-YBEGLDIGSA-N 0 0 448.422 4.344 40 30 IIEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000408593563 555959660 /nfs/dbraw/zinc/95/96/60/555959660.db2.gz BOTMTMVINAIJFU-JFLMPSFJSA-N 0 0 429.476 4.444 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000408613788 555984070 /nfs/dbraw/zinc/98/40/70/555984070.db2.gz YFEYAZPANVLWTR-UHFFFAOYSA-N 0 0 436.533 4.470 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 ZINC000408622867 555991733 /nfs/dbraw/zinc/99/17/33/555991733.db2.gz WNMCDEADVDLHHB-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000035242466 556037498 /nfs/dbraw/zinc/03/74/98/556037498.db2.gz NLMOXGPLAAUMAB-QZTJIDSGSA-N 0 0 444.601 4.147 40 30 IIEBRN COC(=O)c1ccccc1NC(=NC1CCCCCC1)NS(=O)(=O)c1ccc(C)cc1 ZINC000005579128 556060081 /nfs/dbraw/zinc/06/00/81/556060081.db2.gz HYMBCMZTOVRHBU-UHFFFAOYSA-N 0 0 443.569 4.060 40 30 IIEBRN COc1ccc(C=C2SC(=NNc3nc(-c4ccccc4)cs3)NC2=O)cc1OC ZINC000005851692 556067869 /nfs/dbraw/zinc/06/78/69/556067869.db2.gz UTQSUAZAWYRLIC-WQRHYEAKSA-N 0 0 438.534 4.414 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 ZINC000408702922 556107094 /nfs/dbraw/zinc/10/70/94/556107094.db2.gz VPWPGOZCCMJYFH-HXUWFJFHSA-N 0 0 445.537 4.159 40 30 IIEBRN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702937 556107231 /nfs/dbraw/zinc/10/72/31/556107231.db2.gz WHCZHAGECCZYIS-QFIPXVFZSA-N 0 0 439.508 4.184 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 ZINC000408703562 556108505 /nfs/dbraw/zinc/10/85/05/556108505.db2.gz SVRRQXKCMLNBPR-UHFFFAOYSA-N 0 0 428.554 4.377 40 30 IIEBRN CN(C)c1nc(N=NCc2ccc(Br)cc2)nc(Nc2ccc(F)cc2)n1 ZINC000408721829 556147811 /nfs/dbraw/zinc/14/78/11/556147811.db2.gz ZVYLPZLZNPERNI-SRZZPIQSSA-N 0 0 430.285 4.029 40 30 IIEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000408728585 556166528 /nfs/dbraw/zinc/16/65/28/556166528.db2.gz PFKIMJTUAGNPJM-FPMFRTRJSA-N 0 0 427.887 4.264 40 30 IIEBRN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1Cl)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408731594 556187573 /nfs/dbraw/zinc/18/75/73/556187573.db2.gz NUNVTOGUQGYNJV-JMMNWGDJSA-N 0 0 428.875 4.351 40 30 IIEBRN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000030823039 556507099 /nfs/dbraw/zinc/50/70/99/556507099.db2.gz JPDIQCLMHNGORZ-RUZDIDTESA-N 0 0 449.526 4.495 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000032635072 556543496 /nfs/dbraw/zinc/54/34/96/556543496.db2.gz PQLMFCGOIKEQAY-YKVUNADCSA-N 0 0 435.398 4.031 40 30 IIEBRN Fc1cnc(N=NCc2ccc(-c3ccc(Cl)cc3Cl)o2)nc1N1CCOCC1 ZINC000016385147 556604246 /nfs/dbraw/zinc/60/42/46/556604246.db2.gz GFGGBGMYWFZWQG-VROXFSQNSA-N 0 0 436.274 4.465 40 30 IIEBRN CCCCOc1ccc(/C=N\N=C2/C(=O)Nc3ccc(Br)cc32)cc1OC ZINC000016639303 556619794 /nfs/dbraw/zinc/61/97/94/556619794.db2.gz HSJJGYNRYLYCNV-UUYOSTAYSA-N 0 0 430.302 4.412 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224483508 556629858 /nfs/dbraw/zinc/62/98/58/556629858.db2.gz FTZVCRRYRHMKKS-UHFFFAOYSA-N 0 0 442.581 4.135 40 30 IIEBRN C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224885279 556659882 /nfs/dbraw/zinc/65/98/82/556659882.db2.gz INDFSRCBCFDLNV-UHFFFAOYSA-N 0 0 441.303 4.056 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000170072038 556691514 /nfs/dbraw/zinc/69/15/14/556691514.db2.gz VOOWTEBJVJVUBL-FQEVSTJZSA-N 0 0 442.443 4.127 40 30 IIEBRN Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408783576 556855301 /nfs/dbraw/zinc/85/53/01/556855301.db2.gz OUYDPTOISZGTML-IWIPYMOSSA-N 0 0 448.504 4.468 40 30 IIEBRN C=CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OC ZINC000408843186 556869589 /nfs/dbraw/zinc/86/95/89/556869589.db2.gz QTCMVGWPRMGREA-QFIPXVFZSA-N 0 0 431.488 4.392 40 30 IIEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)S2)c1 ZINC000408858293 556871319 /nfs/dbraw/zinc/87/13/19/556871319.db2.gz YCNCXNKRKXWXPX-WJDWOHSUSA-N 0 0 448.342 4.079 40 30 IIEBRN Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)ccc21 ZINC000408862117 556872505 /nfs/dbraw/zinc/87/25/05/556872505.db2.gz CLEXSQDKOQEEIM-LGJNPRDNSA-N 0 0 448.548 4.091 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C(=O)NC1=S ZINC000408903810 556886031 /nfs/dbraw/zinc/88/60/31/556886031.db2.gz ZUHFKQHSNUZHBM-CPNJWEJPSA-N 0 0 449.963 4.464 40 30 IIEBRN COc1cccc(C=NNc2ccc([N+](=O)[O-])cc2)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408912003 556888672 /nfs/dbraw/zinc/88/86/72/556888672.db2.gz PJNZNMUCGBOVLI-OYKKKHCWSA-N 0 0 434.452 4.375 40 30 IIEBRN COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408914324 556889616 /nfs/dbraw/zinc/88/96/16/556889616.db2.gz PGXWOWFGZIFRDE-UHFFFAOYSA-N 0 0 431.419 4.314 40 30 IIEBRN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)COc1ccccc1 ZINC000408927976 556893222 /nfs/dbraw/zinc/89/32/22/556893222.db2.gz ZCHKVBMSYOQDCU-HNNXBMFYSA-N 0 0 444.347 4.221 40 30 IIEBRN CCOCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OC)S/C1=N/c1ccccc1 ZINC000408929823 556893862 /nfs/dbraw/zinc/89/38/62/556893862.db2.gz OOUDIYICUPOFAK-GKVQKNEHSA-N 0 0 427.482 4.244 40 30 IIEBRN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408930921 556894534 /nfs/dbraw/zinc/89/45/34/556894534.db2.gz DVJNUJVWWSFROK-BUVRLJJBSA-N 0 0 434.452 4.378 40 30 IIEBRN CCOc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC ZINC000408932288 556896157 /nfs/dbraw/zinc/89/61/57/556896157.db2.gz VJSMJVMDCMLEJP-YACCPEJUSA-N 0 0 442.537 4.353 40 30 IIEBRN Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 ZINC000408962402 556901348 /nfs/dbraw/zinc/90/13/48/556901348.db2.gz IDBGNXDWOPJTLB-DHDCSXOGSA-N 0 0 436.274 4.197 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)cc(OC)c1OC ZINC000408988558 556910694 /nfs/dbraw/zinc/91/06/94/556910694.db2.gz IJXATNYBNOTFGE-NVMNQCDNSA-N 0 0 443.481 4.129 40 30 IIEBRN C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccccc2)C(=S)N1C ZINC000409032401 556927419 /nfs/dbraw/zinc/92/74/19/556927419.db2.gz JGJJXNMEHJPSMS-LGMDPLHJSA-N 0 0 427.323 4.066 40 30 IIEBRN CCOC(=O)COc1ccc2ccccc2c1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409035725 556928543 /nfs/dbraw/zinc/92/85/43/556928543.db2.gz KAVFMPLLWULLDX-JQAMDZJQSA-N 0 0 440.315 4.496 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000409059200 556935874 /nfs/dbraw/zinc/93/58/74/556935874.db2.gz VGZZERZRYOVGPX-CIAFOILYSA-N 0 0 431.539 4.372 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000409074614 556943327 /nfs/dbraw/zinc/94/33/27/556943327.db2.gz UFLWJOKJBYVHPV-XDHOZWIPSA-N 0 0 426.450 4.405 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br ZINC000409104304 556952929 /nfs/dbraw/zinc/95/29/29/556952929.db2.gz CMXNVQFJWHMQCA-OQLLNIDSSA-N 0 0 440.315 4.002 40 30 IIEBRN CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 ZINC000409147846 556973430 /nfs/dbraw/zinc/97/34/30/556973430.db2.gz WOVBVJSWXWRTOS-UHFFFAOYSA-N 0 0 431.448 4.052 40 30 IIEBRN COc1cc(Cl)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC ZINC000409148583 556973792 /nfs/dbraw/zinc/97/37/92/556973792.db2.gz QQAPSIWGALOWNF-PXNMLYILSA-N 0 0 437.304 4.411 40 30 IIEBRN COc1cc2c(cc1C[C@@H]1S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 ZINC000409148391 556973818 /nfs/dbraw/zinc/97/38/18/556973818.db2.gz YVYSBLMQEXGCRM-YDSCJXCKSA-N 0 0 438.427 4.247 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OCC)c1OC ZINC000409203657 557002569 /nfs/dbraw/zinc/00/25/69/557002569.db2.gz XAGDQSHHQYOEAS-QCUKBLKESA-N 0 0 433.526 4.200 40 30 IIEBRN Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/O)cc2Br)cc1 ZINC000409223079 557017637 /nfs/dbraw/zinc/01/76/37/557017637.db2.gz GJADSFFVVSWRPS-UFWORHAWSA-N 0 0 442.107 4.346 40 30 IIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1c(C)noc1CCC)C2 ZINC000585106670 557040755 /nfs/dbraw/zinc/04/07/55/557040755.db2.gz FAHLMRARDAFDCF-VWLOTQADSA-N 0 0 431.540 4.259 40 30 IIEBRN C#CCOc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409288096 557051400 /nfs/dbraw/zinc/05/14/00/557051400.db2.gz CQPSCEJDTRBHOB-UHFFFAOYSA-N 0 0 438.325 4.351 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 ZINC000409300520 557055271 /nfs/dbraw/zinc/05/52/71/557055271.db2.gz ZKDGFTZDWRCFIT-UHFFFAOYSA-N 0 0 433.265 4.481 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409328449 557062516 /nfs/dbraw/zinc/06/25/16/557062516.db2.gz VOUWMJFOUGMARC-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN CC(C)c1ccccc1NC(=O)COc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409338226 557073154 /nfs/dbraw/zinc/07/31/54/557073154.db2.gz GCZPZARZBHACQN-JJFYIABZSA-N 0 0 427.551 4.022 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000409338207 557073157 /nfs/dbraw/zinc/07/31/57/557073157.db2.gz FSPMXWXBQSGBNZ-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000409354017 557080884 /nfs/dbraw/zinc/08/08/84/557080884.db2.gz WMFVCANMRNPQRQ-MHWRWJLKSA-N 0 0 448.422 4.344 40 30 IIEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000409345603 557082003 /nfs/dbraw/zinc/08/20/03/557082003.db2.gz IHCMBRKEINFHPW-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-] ZINC000409408308 557107824 /nfs/dbraw/zinc/10/78/24/557107824.db2.gz XNLSJVKTWVAHMQ-UHFFFAOYSA-N 0 0 426.432 4.419 40 30 IIEBRN CCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000003190524 557137253 /nfs/dbraw/zinc/13/72/53/557137253.db2.gz HKJWKWJZMPINAA-MSVKLTOBSA-N 0 0 437.495 4.225 40 30 IIEBRN CC(C)NC(=CC(O)(C(F)(F)F)C(F)(F)F)CC(N)(C(F)(F)F)C(F)(F)F ZINC000095698387 557159891 /nfs/dbraw/zinc/15/98/91/557159891.db2.gz KTJWZTDGPOHELR-RROVHIOVSA-N 0 0 430.233 4.294 40 30 IIEBRN CC(=O)/C(=N\Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000100141622 557242546 /nfs/dbraw/zinc/24/25/46/557242546.db2.gz NCVWAROYRIDXIZ-FJZXMUOTSA-N 0 0 443.532 4.456 40 30 IIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N/c1cccc(OC)c1 ZINC000101613725 557294509 /nfs/dbraw/zinc/29/45/09/557294509.db2.gz AEGRPWDMFGCMBP-XMVGPFMNSA-N 0 0 439.537 4.240 40 30 IIEBRN CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000220685978 557306685 /nfs/dbraw/zinc/30/66/85/557306685.db2.gz OOSGMZWLZGTTKA-KRWDZBQOSA-N 0 0 440.352 4.243 40 30 IIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014133377 557308457 /nfs/dbraw/zinc/30/84/57/557308457.db2.gz OBIRBVZVCJMAGU-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl ZINC000033936467 557380926 /nfs/dbraw/zinc/38/09/26/557380926.db2.gz QHGBBFNGJGFCPT-BFKBOQTRSA-N 0 0 449.906 4.045 40 30 IIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC ZINC000013842008 557394891 /nfs/dbraw/zinc/39/48/91/557394891.db2.gz UKDZBMGPIOSCOQ-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000014135054 557422729 /nfs/dbraw/zinc/42/27/29/557422729.db2.gz RWBIOYKSAAKHOV-YCIYHOANSA-N 0 0 447.412 4.455 40 30 IIEBRN CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000015920422 557466671 /nfs/dbraw/zinc/46/66/71/557466671.db2.gz TZZNKSRUIOHYBE-HSZRJFAPSA-N 0 0 434.492 4.102 40 30 IIEBRN CCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3nc(C)nn32)cc1 ZINC000017096964 557478082 /nfs/dbraw/zinc/47/80/82/557478082.db2.gz LBORTZRLSDYINY-KOSHJBKYSA-N 0 0 430.508 4.410 40 30 IIEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1C ZINC000226085224 557804981 /nfs/dbraw/zinc/80/49/81/557804981.db2.gz PJJNGBLKGGNOLI-UHFFFAOYSA-N 0 0 449.532 4.188 40 30 IIEBRN C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000059105849 557813263 /nfs/dbraw/zinc/81/32/63/557813263.db2.gz BCLSCISAYHIWBG-GZTJUZNOSA-N 0 0 431.286 4.492 40 30 IIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000059139849 557817124 /nfs/dbraw/zinc/81/71/24/557817124.db2.gz HSUZNBHLKOAJLL-UHFFFAOYSA-N 0 0 440.952 4.246 40 30 IIEBRN O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)NC[C@@H]1CCCO1 ZINC000059474827 557824482 /nfs/dbraw/zinc/82/44/82/557824482.db2.gz KBGYOKBTPRVYEB-RSFOSLOZSA-N 0 0 427.551 4.140 40 30 IIEBRN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC ZINC000059484731 557825485 /nfs/dbraw/zinc/82/54/85/557825485.db2.gz HKDDKHVLJHIUTA-WSDLNYQXSA-N 0 0 430.302 4.015 40 30 IIEBRN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000000908407 568636023 /nfs/dbraw/zinc/63/60/23/568636023.db2.gz FADMCKGKTWIPLG-UHFFFAOYSA-N 0 0 427.555 4.158 40 30 IIEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(-c3ccccc3)nc1-c1cccs1)[C@@H]1C=C[C@H]2CC1 ZINC000015229346 568735156 /nfs/dbraw/zinc/73/51/56/568735156.db2.gz LBAJQQNSBUZYPU-IZKNWDKVSA-N 0 0 428.517 4.132 40 30 IIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1 ZINC000001354895 568781074 /nfs/dbraw/zinc/78/10/74/568781074.db2.gz UIMNZMMVONAWDK-UHFFFAOYSA-N 0 0 448.548 4.073 40 30 IIEBRN C=CCSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccc(Br)cc1-2 ZINC000002470561 568835806 /nfs/dbraw/zinc/83/58/06/568835806.db2.gz AQPPKRKTWCDWJB-MRXNPFEDSA-N 0 0 428.315 4.477 40 30 IIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)c(C#N)cc2c1 ZINC000006134250 568844876 /nfs/dbraw/zinc/84/48/76/568844876.db2.gz MWUZHQDSZVYLCZ-UHFFFAOYSA-N 0 0 438.465 4.153 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000019212825 568853867 /nfs/dbraw/zinc/85/38/67/568853867.db2.gz MXGDRRGGMJTRFU-XMMPIXPASA-N 0 0 439.559 4.386 40 30 IIEBRN CC(=O)Nc1ccc(CCN2CCCC/C2=N/S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000575598546 568877536 /nfs/dbraw/zinc/87/75/36/568877536.db2.gz POQUVOZXJFOPBC-FLFQWRMESA-N 0 0 433.961 4.114 40 30 in-vitro IIEBRN O=C(COc1ccccc1F)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000102947583 568891195 /nfs/dbraw/zinc/89/11/95/568891195.db2.gz KBKYXPMXUCMBHS-DAFNUICNSA-N 0 0 440.272 4.198 40 30 IIEBRN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)C1 ZINC000036627755 569125125 /nfs/dbraw/zinc/12/51/25/569125125.db2.gz MEKYPGLQFHSOQV-QZTJIDSGSA-N 0 0 442.585 4.260 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccccc1Cl ZINC000108052776 569252237 /nfs/dbraw/zinc/25/22/37/569252237.db2.gz ILNDQTLEJAFJAI-UHFFFAOYSA-N 0 0 428.945 4.348 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O ZINC000108192903 569252664 /nfs/dbraw/zinc/25/26/64/569252664.db2.gz TZQYEXCTISFBBX-WOJGMQOQSA-N 0 0 443.477 4.136 40 30 IIEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC ZINC000033553148 569261713 /nfs/dbraw/zinc/26/17/13/569261713.db2.gz VZRKWMXEVMRGIX-UKWGHVSLSA-N 0 0 427.682 4.109 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000107656275 569262286 /nfs/dbraw/zinc/26/22/86/569262286.db2.gz KYHMPRZDSUQBLX-SSDVNMTOSA-N 0 0 436.375 4.163 40 30 IIEBRN COCCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)SC1=S ZINC000409134672 569286924 /nfs/dbraw/zinc/28/69/24/569286924.db2.gz XAWBJFKOYQFSEM-MTJSOVHGSA-N 0 0 433.558 4.409 40 30 IIEBRN Cc1cc(/C=C2/NC(=O)N(C)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409194467 569287178 /nfs/dbraw/zinc/28/71/78/569287178.db2.gz LYRXMTWRJPMGHY-YDZHTSKRSA-N 0 0 426.476 4.067 40 30 IIEBRN CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)CC1 ZINC000409357064 569287538 /nfs/dbraw/zinc/28/75/38/569287538.db2.gz ILJUOXLHKPJZOU-UDWIEESQSA-N 0 0 435.505 4.113 40 30 IIEBRN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000205762481 569287768 /nfs/dbraw/zinc/28/77/68/569287768.db2.gz CGQQFTTYXSAFJO-RGVLZGJSSA-N 0 0 436.489 4.125 40 30 IIEBRN CC(=O)Oc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009009969 569293037 /nfs/dbraw/zinc/29/30/37/569293037.db2.gz NCSMTRKYTGZXKW-DSNGMDLFSA-N 0 0 449.466 4.489 40 30 IIEBRN C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015708980 518252395 /nfs/dbraw/zinc/25/23/95/518252395.db2.gz DNQKFAQAEQLJOI-TYNPDJOYSA-N 0 0 431.646 4.136 40 30 biogenic,in-vitro IIEBRN C/C(=N\OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2 ZINC000013098671 518471887 /nfs/dbraw/zinc/47/18/87/518471887.db2.gz YIEKVSDZFKKOPL-YZSQISJMSA-N 0 0 431.444 4.249 40 30 IIEBRN C=C(C)Cn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCCC3 ZINC000013566209 518640416 /nfs/dbraw/zinc/64/04/16/518640416.db2.gz OMFPPNCWPOAUJY-UHFFFAOYSA-N 0 0 441.578 4.349 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cccs2)c1 ZINC000022399313 519054844 /nfs/dbraw/zinc/05/48/44/519054844.db2.gz NVPNZKPQAUMABV-UHFFFAOYSA-N 0 0 446.525 4.286 40 30 IIEBRN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(CC)cc2)c1=O ZINC000028538759 519241566 /nfs/dbraw/zinc/24/15/66/519241566.db2.gz ARHFFENBQUWSQW-UHFFFAOYSA-N 0 0 438.553 4.440 40 30 IIEBRN CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825186 521067715 /nfs/dbraw/zinc/06/77/15/521067715.db2.gz PCPHBMOULGACFE-RQFMOZSRSA-N 0 0 426.472 4.208 40 30 IIEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O ZINC000036490173 522007477 /nfs/dbraw/zinc/00/74/77/522007477.db2.gz RBXGDKKYWQLZGY-IDUWFGFVSA-N 0 0 445.067 4.280 40 30 IIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)cc1OC ZINC000000626213 523943810 /nfs/dbraw/zinc/94/38/10/523943810.db2.gz LCMCPUUPCCIYQY-HXUWFJFHSA-N 0 0 439.489 4.179 40 30 IIEBRN Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1 ZINC000035291518 524349900 /nfs/dbraw/zinc/34/99/00/524349900.db2.gz LNLLWSQYEIZLHD-UHFFFAOYSA-N 0 0 428.945 4.157 40 30 IIEBRN COc1cccc(/C=N/C(/N=C/c2cccc(OC)c2O)c2cccc(OC)c2O)c1O ZINC000018188850 525771210 /nfs/dbraw/zinc/77/12/10/525771210.db2.gz QYOVXBVXFAJHQH-BKHCZYBLSA-N 0 0 436.464 4.066 40 30 IIEBRN CC[C@@H](C)Oc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408602463 555971318 /nfs/dbraw/zinc/97/13/18/555971318.db2.gz OFCHAFOTPJVYHR-VWBBVOOFSA-N 0 0 437.592 4.476 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 ZINC000408623760 555992704 /nfs/dbraw/zinc/99/27/04/555992704.db2.gz SSMNMHYYASKZCC-UHFFFAOYSA-N 0 0 436.533 4.470 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)NC1CCCCC1 ZINC000035350739 556080681 /nfs/dbraw/zinc/08/06/81/556080681.db2.gz IRMPJVLZHRKMCT-UHFFFAOYSA-N 0 0 444.601 4.291 40 30 IIEBRN COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702984 556107249 /nfs/dbraw/zinc/10/72/49/556107249.db2.gz YHSOLDXPAFQKMQ-XIQMRYHBSA-N 0 0 435.520 4.488 40 30 IIEBRN COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702986 556107412 /nfs/dbraw/zinc/10/74/12/556107412.db2.gz YHSOLDXPAFQKMQ-XXFRDUSWSA-N 0 0 435.520 4.488 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408703014 556107585 /nfs/dbraw/zinc/10/75/85/556107585.db2.gz ZXXOIFKZCRAIGY-SFHVURJKSA-N 0 0 430.482 4.050 40 30 IIEBRN CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408732534 556198876 /nfs/dbraw/zinc/19/88/76/556198876.db2.gz WLQIHESSLXMMPC-QFIPXVFZSA-N 0 0 439.468 4.132 40 30 IIEBRN COc1ccccc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Br)NC1=O ZINC000408751783 556235383 /nfs/dbraw/zinc/23/53/83/556235383.db2.gz BOGUMGQLMGHWAA-OVCLIPMQSA-N 0 0 434.271 4.258 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC ZINC000009234105 556262683 /nfs/dbraw/zinc/26/26/83/556262683.db2.gz YQSBHKRTBYISBZ-SFQUDFHCSA-N 0 0 443.322 4.361 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 ZINC000220737295 556442305 /nfs/dbraw/zinc/44/23/05/556442305.db2.gz YLIRONPNQDWUQF-HXUWFJFHSA-N 0 0 436.961 4.397 40 30 IIEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504284 556538884 /nfs/dbraw/zinc/53/88/84/556538884.db2.gz GAYWLPQRQFZFML-SBONIWPVSA-N 0 0 444.578 4.271 40 30 IIEBRN O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N\NC(=S)Nc2ccccc2)cc1 ZINC000015939014 556566358 /nfs/dbraw/zinc/56/63/58/556566358.db2.gz ZUDTWRKIOMCFPV-KQWNVCNZSA-N 0 0 436.493 4.373 40 30 IIEBRN 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4.140 40 30 IIEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000014091511 557419110 /nfs/dbraw/zinc/41/91/10/557419110.db2.gz LTVLIZLWVGAHEX-UHFFFAOYSA-N 0 0 428.945 4.448 40 30 IIEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NCCc1ccccc1 ZINC000014126919 557421201 /nfs/dbraw/zinc/42/12/01/557421201.db2.gz LTLFXEWNFMGAFY-UHFFFAOYSA-N 0 0 436.581 4.111 40 30 IIEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000138623358 557459794 /nfs/dbraw/zinc/45/97/94/557459794.db2.gz QIWZBLACHHEIOT-OCCRYCDCSA-N 0 0 445.943 4.295 40 30 IIEBRN O=C1C[C@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000019642874 557504114 /nfs/dbraw/zinc/50/41/14/557504114.db2.gz CVWVNAQFGZBMNA-BMLIUANNSA-N 0 0 445.357 4.214 40 30 IIEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC ZINC000020059097 557515049 /nfs/dbraw/zinc/51/50/49/557515049.db2.gz ONRLMHHSKRJDHN-LFVRLGFBSA-N 0 0 447.535 4.260 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000027103908 557528755 /nfs/dbraw/zinc/52/87/55/557528755.db2.gz OMGBHCUSGBVKBP-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccccc3)C(C)=C2C(=O)OC)cc1OC ZINC000059435685 557820650 /nfs/dbraw/zinc/82/06/50/557820650.db2.gz UKHDQRJAPQJTKT-PGMHBOJBSA-N 0 0 433.504 4.175 40 30 IIEBRN COc1cncc(-c2ccc3c(c2)C2(CN3C(=O)c3ccccc3C#N)CCOCC2)c1 ZINC000585105789 557860708 /nfs/dbraw/zinc/86/07/08/557860708.db2.gz MGZGZIWOOGWLHY-UHFFFAOYSA-N 0 0 425.488 4.337 40 30 IIEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218672133 568776460 /nfs/dbraw/zinc/77/64/60/568776460.db2.gz ZTHQDXWOPIIDRS-XQBPLPMBSA-N 0 0 449.956 4.051 40 30 IIEBRN COc1ccccc1-c1cc(C(F)(F)F)nc(N=NCc2ccn(CC(F)(F)F)n2)n1 ZINC000252494185 568783749 /nfs/dbraw/zinc/78/37/49/568783749.db2.gz NNMWYOYQIKXEPG-YCPBAFNGSA-N 0 0 444.339 4.376 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 ZINC000220254218 568795645 /nfs/dbraw/zinc/79/56/45/568795645.db2.gz INYWOIBIDQDMNX-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccn1 ZINC000002392368 568835180 /nfs/dbraw/zinc/83/51/80/568835180.db2.gz BRGBHPCGCODIMN-UHFFFAOYSA-N 0 0 444.358 4.328 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 ZINC000019015699 568852771 /nfs/dbraw/zinc/85/27/71/568852771.db2.gz SGLQAIZMSQXTMB-YWEHKCAJSA-N 0 0 443.591 4.392 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccn2)C1 ZINC000019015920 568853368 /nfs/dbraw/zinc/85/33/68/568853368.db2.gz AMKBEEAFZRQDJN-MHZLTWQESA-N 0 0 443.522 4.265 40 30 IIEBRN C=C(C)COc1cccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 ZINC000219793895 568884833 /nfs/dbraw/zinc/88/48/33/568884833.db2.gz VQGAAJLKUQSRFY-UHFFFAOYSA-N 0 0 428.286 4.384 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000006137218 569176974 /nfs/dbraw/zinc/17/69/74/569176974.db2.gz 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C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000224738045 556644119 /nfs/dbraw/zinc/64/41/19/556644119.db2.gz HPCLIPFPOFIOLD-UHFFFAOYSA-N 0 0 444.734 4.270 40 30 IIEBRN C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000224739713 556644306 /nfs/dbraw/zinc/64/43/06/556644306.db2.gz VJMKUEHYIMOKSE-UHFFFAOYSA-N 0 0 438.343 4.316 40 30 IIEBRN Cc1cc(-c2cnc(N3CCC[C@H](C)C3)nc2C2CCN(c3ncccc3C#N)CC2)on1 ZINC000013567025 556697380 /nfs/dbraw/zinc/69/73/80/556697380.db2.gz VXDOEUFFQYJUCV-KRWDZBQOSA-N 0 0 443.555 4.327 40 30 IIEBRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000001091403 556750448 /nfs/dbraw/zinc/75/04/48/556750448.db2.gz DAPMSDRZMYYKSJ-CRVAGMNKSA-N 0 0 429.907 4.484 40 30 IIEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)c(C)c3)o2)cc1 ZINC000408777278 556850429 /nfs/dbraw/zinc/85/04/29/556850429.db2.gz XSHIZHNBPLCJQC-VULFUBBASA-N 0 0 447.491 4.079 40 30 IIEBRN O=S(=O)(NCc1ccc(/C=N/c2ccc(F)cc2)o1)c1ccc(Br)cc1 ZINC000408784531 556855609 /nfs/dbraw/zinc/85/56/09/556855609.db2.gz UGZMKQMYNOALSH-SRZZPIQSSA-N 0 0 437.290 4.410 40 30 IIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000408843966 556868329 /nfs/dbraw/zinc/86/83/29/556868329.db2.gz OFAZBDCDEBTXAH-LJQANCHMSA-N 0 0 439.895 4.489 40 30 IIEBRN O=C(Cn1cc(/C=N\c2ccc(Br)cc2)c2ccccc21)N1CCOCC1 ZINC000408859597 556872264 /nfs/dbraw/zinc/87/22/64/556872264.db2.gz YNGPBXUBXMVFAJ-QRVIBDJDSA-N 0 0 426.314 4.013 40 30 IIEBRN COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O ZINC000408898667 556883329 /nfs/dbraw/zinc/88/33/29/556883329.db2.gz RBCUXTHEPDKMPJ-UHFFFAOYSA-N 0 0 445.943 4.417 40 30 IIEBRN C/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)N1C ZINC000408930235 556894061 /nfs/dbraw/zinc/89/40/61/556894061.db2.gz UMEGAWSOLATOJZ-OKJGYWFCSA-N 0 0 438.940 4.465 40 30 IIEBRN CCCCOC(=O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000408960420 556900423 /nfs/dbraw/zinc/90/04/23/556900423.db2.gz FQVUNOKAIMVITH-WPWMEQJKSA-N 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INGWJUSLVSNUSI-STZFKDTASA-N 0 0 433.504 4.441 40 30 IIEBRN CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC ZINC000059484733 557825519 /nfs/dbraw/zinc/82/55/19/557825519.db2.gz CUIIHXBQBKKSSF-YDZHTSKRSA-N 0 0 444.329 4.405 40 30 IIEBRN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1F ZINC000059523046 557827272 /nfs/dbraw/zinc/82/72/72/557827272.db2.gz CGMSAUYCMIUHQR-QOTFIAKNSA-N 0 0 434.493 4.132 40 30 IIEBRN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1O ZINC000059523121 557827403 /nfs/dbraw/zinc/82/74/03/557827403.db2.gz RVPFMYYDLYJQIE-WSDLNYQXSA-N 0 0 448.545 4.049 40 30 IIEBRN COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218236767 568741005 /nfs/dbraw/zinc/74/10/05/568741005.db2.gz HMIWOBPXWZPEPK-FGTMMUONSA-N 0 0 440.746 4.199 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 ZINC000220435517 568795857 /nfs/dbraw/zinc/79/58/57/568795857.db2.gz SYCLGNUUSMJKFH-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN 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568874874 /nfs/dbraw/zinc/87/48/74/568874874.db2.gz CTVKDALECRWCES-UDWIEESQSA-N 0 0 449.470 4.382 40 30 IIEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000026532887 568895585 /nfs/dbraw/zinc/89/55/85/568895585.db2.gz LCSQJAYCBZLKLY-HSZRJFAPSA-N 0 0 445.494 4.374 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1 ZINC000033741420 569261862 /nfs/dbraw/zinc/26/18/62/569261862.db2.gz KCJOHPOKRWVKOT-SSDVNMTOSA-N 0 0 436.921 4.044 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000039556560 569262179 /nfs/dbraw/zinc/26/21/79/569262179.db2.gz ULJUDJCNGBEWCW-XDHOZWIPSA-N 0 0 434.883 4.012 40 30 IIEBRN Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n2)cc1 ZINC000408580412 569286257 /nfs/dbraw/zinc/28/62/57/569286257.db2.gz BRJATNCDQCFMNN-UHFFFAOYSA-N 0 0 449.605 4.412 40 30 IIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(I)cc2)C1=O ZINC000409167360 569287047 /nfs/dbraw/zinc/28/70/47/569287047.db2.gz JIDUCWFJXLGGLM-CXUHLZMHSA-N 0 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C=CCN(c1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1)S(C)(=O)=O ZINC000022530380 518807042 /nfs/dbraw/zinc/80/70/42/518807042.db2.gz YJPMJKBAIICOFC-XMMPIXPASA-N 0 0 434.561 4.466 40 30 IIEBRN C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccc(CC)cc2)=N1 ZINC000057401510 518857064 /nfs/dbraw/zinc/85/70/64/518857064.db2.gz PBCLOZWZDXTAEB-UHFFFAOYSA-N 0 0 438.553 4.179 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015658 518861412 /nfs/dbraw/zinc/86/14/12/518861412.db2.gz LTJHVKSKLHEWAZ-VWLOTQADSA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072391033 518861458 /nfs/dbraw/zinc/86/14/58/518861458.db2.gz BOMWXOIMBDBJRF-SANMLTNESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020633244 518973796 /nfs/dbraw/zinc/97/37/96/518973796.db2.gz UOPIUUJCIBVALM-NRFANRHFSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCn1c2nn(CN3CCCC[C@@H]3Cc3ccccc3)c(=S)n2c2ccccc2c1=O ZINC000058158684 519273344 /nfs/dbraw/zinc/27/33/44/519273344.db2.gz RJYLTRIXKLETPP-HXUWFJFHSA-N 0 0 445.592 4.421 40 30 IIEBRN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@@H](O)C[C@@H]1O ZINC000043772346 519743026 /nfs/dbraw/zinc/74/30/26/519743026.db2.gz GKTGBSHVNAVDCL-INLUHPEPSA-N 0 0 428.569 4.171 40 30 in-vitro IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634721 521481469 /nfs/dbraw/zinc/48/14/69/521481469.db2.gz YUSMIIOTSHDMMQ-MBNPTUNVSA-N 0 0 435.398 4.031 40 30 IIEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCC)cc1 ZINC000066088875 521705673 /nfs/dbraw/zinc/70/56/73/521705673.db2.gz XAFLMMLPPLIIBV-JOCHJYFZSA-N 0 0 439.508 4.099 40 30 IIEBRN COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(Br)c1OC(C)=O ZINC000016321775 521967875 /nfs/dbraw/zinc/96/78/75/521967875.db2.gz WRJCCRPBAITIHA-YBEGLDIGSA-N 0 0 447.310 4.275 40 30 IIEBRN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2)C4=O)cc(OC)c1O ZINC000253404154 522926156 /nfs/dbraw/zinc/92/61/56/522926156.db2.gz HRWUCBPYVWTHLA-GVLJNOETSA-N 0 0 444.439 4.467 40 30 IIEBRN Cc1ccc(C)c(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000035310786 524158830 /nfs/dbraw/zinc/15/88/30/524158830.db2.gz DCGOZYPKHJBJED-UHFFFAOYSA-N 0 0 433.537 4.241 40 30 IIEBRN COc1ccc(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)c(OC)c1 ZINC000035312873 524665477 /nfs/dbraw/zinc/66/54/77/524665477.db2.gz OEKWMEXYJINCLQ-UHFFFAOYSA-N 0 0 435.553 4.139 40 30 IIEBRN COc1ccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c(OC)c1 ZINC000035291980 524666355 /nfs/dbraw/zinc/66/63/55/524666355.db2.gz SDTGBABVPJUKHQ-UHFFFAOYSA-N 0 0 435.553 4.139 40 30 IIEBRN Cc1cccc(NC(=S)N2CCCN(c3nc4cc5c(cc4cc3C#N)OCO5)CC2)c1 ZINC000035311333 524666825 /nfs/dbraw/zinc/66/68/25/524666825.db2.gz XBOSQUSWVAIALX-UHFFFAOYSA-N 0 0 445.548 4.053 40 30 IIEBRN COc1ccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020635515 525440223 /nfs/dbraw/zinc/44/02/23/525440223.db2.gz JYNKHYGWKWBODB-LJQANCHMSA-N 0 0 433.556 4.258 40 30 IIEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cccc(Br)c2)C1 ZINC000022608198 526209830 /nfs/dbraw/zinc/20/98/30/526209830.db2.gz DJXXIHCHLWQAAO-RMLUDKJBSA-N 0 0 427.224 4.327 40 30 IIEBRN O=C1CCCC2=C1[C@H](c1cccc3ccccc31)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673968 526969881 /nfs/dbraw/zinc/96/98/81/526969881.db2.gz NUODCYQPSGWLBY-NRFANRHFSA-N 0 0 426.520 4.478 40 30 IIEBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3cccc(C#N)c3C#N)c2)cc1 ZINC000035140559 555884840 /nfs/dbraw/zinc/88/48/40/555884840.db2.gz RMXYOPKSEPCKMO-UHFFFAOYSA-N 0 0 440.411 4.187 40 30 IIEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC ZINC000408570306 555913490 /nfs/dbraw/zinc/91/34/90/555913490.db2.gz KWLQEDVWIJTXQA-FQEVSTJZSA-N 0 0 444.488 4.398 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)SC1=S ZINC000408578865 555918912 /nfs/dbraw/zinc/91/89/12/555918912.db2.gz ZZIZCEXRPRSPRJ-PDGQHHTCSA-N 0 0 428.510 4.230 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl ZINC000408573136 555922988 /nfs/dbraw/zinc/92/29/88/555922988.db2.gz SQFBOCUTPJNIFR-IBGZPJMESA-N 0 0 428.901 4.351 40 30 IIEBRN C=CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408586945 555939805 /nfs/dbraw/zinc/93/98/05/555939805.db2.gz DEUWVOQVXVEWDT-CHATWHEDSA-N 0 0 434.495 4.478 40 30 IIEBRN CC(C)COc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408600433 555958845 /nfs/dbraw/zinc/95/88/45/555958845.db2.gz YGDLMVYPPDVBAM-KOEQRZSOSA-N 0 0 437.592 4.333 40 30 IIEBRN C=CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O ZINC000408605539 555966081 /nfs/dbraw/zinc/96/60/81/555966081.db2.gz LYTMMLUBZHUDFI-UHFFFAOYSA-N 0 0 434.275 4.054 40 30 IIEBRN CCCOc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000408602962 555971771 /nfs/dbraw/zinc/97/17/71/555971771.db2.gz PHXUWUHMZVVXIY-XIEYBQDHSA-N 0 0 431.544 4.262 40 30 IIEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408703000 556107477 /nfs/dbraw/zinc/10/74/77/556107477.db2.gz ZOQWJJFTPLHYSM-QFIPXVFZSA-N 0 0 439.508 4.097 40 30 IIEBRN CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000408709845 556117830 /nfs/dbraw/zinc/11/78/30/556117830.db2.gz XYJVMIDVPYCSNS-UHFFFAOYSA-N 0 0 427.545 4.405 40 30 IIEBRN COc1c(OC(C)=O)ccc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c1[N+](=O)[O-] ZINC000408720784 556148065 /nfs/dbraw/zinc/14/80/65/556148065.db2.gz DDBGWJBLFKDWFE-YVLHZVERSA-N 0 0 441.465 4.037 40 30 IIEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)cc2[N+](=O)[O-])ccc1O ZINC000408730691 556186483 /nfs/dbraw/zinc/18/64/83/556186483.db2.gz UBFLANMZFSCPCV-FSJBWODESA-N 0 0 434.408 4.089 40 30 IIEBRN CC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O ZINC000008834230 556225420 /nfs/dbraw/zinc/22/54/20/556225420.db2.gz SIQKMLGFHQNHEH-UHHPSXQGSA-N 0 0 439.356 4.052 40 30 IIEBRN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1O ZINC000008872908 556229933 /nfs/dbraw/zinc/22/99/33/556229933.db2.gz OMIZWKCXQXIYKF-WGOQTCKBSA-N 0 0 441.495 4.388 40 30 IIEBRN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000408754018 556236834 /nfs/dbraw/zinc/23/68/34/556236834.db2.gz PEQXFQSYOFTLBH-YDZHTSKRSA-N 0 0 449.423 4.275 40 30 IIEBRN CN(C)c1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 ZINC000408755215 556237970 /nfs/dbraw/zinc/23/79/70/556237970.db2.gz ZLROWHFUIQALRA-LFIBNONCSA-N 0 0 449.317 4.249 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000224470881 556628951 /nfs/dbraw/zinc/62/89/51/556628951.db2.gz IVNVOJTXMVNNLE-UHFFFAOYSA-N 0 0 428.598 4.474 40 30 IIEBRN COc1ccc(CCNC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1OC ZINC000013503489 556630541 /nfs/dbraw/zinc/63/05/41/556630541.db2.gz VHZIVQMAHOODJQ-UHFFFAOYSA-N 0 0 435.549 4.192 40 30 IIEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224786254 556651540 /nfs/dbraw/zinc/65/15/40/556651540.db2.gz FYRXQVUZFLYAOJ-UHFFFAOYSA-N 0 0 429.267 4.186 40 30 IIEBRN O=C(Nc1ccccc1)Oc1cccc(C=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000017062348 556654919 /nfs/dbraw/zinc/65/49/19/556654919.db2.gz NXMOQLVTUVNVAO-KGENOOAVSA-N 0 0 425.422 4.014 40 30 IIEBRN O=C(/C=C\c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 ZINC000017213585 556673458 /nfs/dbraw/zinc/67/34/58/556673458.db2.gz FRXRUVNVFQKNNB-SSZFMOIBSA-N 0 0 426.516 4.310 40 30 IIEBRN CSC(=NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Nc1ccc(Br)cc1 ZINC000017748003 556679298 /nfs/dbraw/zinc/67/92/98/556679298.db2.gz GETOFAFCAYRFMI-UHFFFAOYSA-N 0 0 439.247 4.237 40 30 IIEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000225579465 556682836 /nfs/dbraw/zinc/68/28/36/556682836.db2.gz HPSJQVJNKQOACP-UHFFFAOYSA-N 0 0 429.923 4.246 40 30 IIEBRN C#Cc1cccc(Nc2nc(Cl)nc3cc(OCCOC)c(OCCOC)cc32)c1 ZINC000299754506 556687153 /nfs/dbraw/zinc/68/71/53/556687153.db2.gz APZVVKLXFKODGR-UHFFFAOYSA-N 0 0 427.888 4.059 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000169939256 556689961 /nfs/dbraw/zinc/68/99/61/556689961.db2.gz QGOCLQIIUJSZTJ-JOCHJYFZSA-N 0 0 439.508 4.097 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2OC)c1 ZINC000169948459 556689964 /nfs/dbraw/zinc/68/99/64/556689964.db2.gz MPQUJLYXSSOFDI-JOCHJYFZSA-N 0 0 439.508 4.097 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000169928147 556690012 /nfs/dbraw/zinc/69/00/12/556690012.db2.gz RRLHBZQSHXFNQP-QFIPXVFZSA-N 0 0 439.508 4.097 40 30 IIEBRN Cc1ccc2c(c1)C(=O)CC1(CCN(CC(=O)Nc3nnc(C4CCC4)s3)CC1)O2 ZINC000019218328 556713344 /nfs/dbraw/zinc/71/33/44/556713344.db2.gz ZUIZKQXPRQRNPB-UHFFFAOYSA-N 0 0 426.542 4.202 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000000872719 556727440 /nfs/dbraw/zinc/72/74/40/556727440.db2.gz MLQBHOYBDZTDIK-WNSKOXEYSA-N 0 0 439.533 4.300 40 30 IIEBRN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(O)c(I)c1 ZINC000000975921 556761885 /nfs/dbraw/zinc/76/18/85/556761885.db2.gz LKUBQXGNDBJDKL-ZSOIEALJSA-N 0 0 440.237 4.028 40 30 IIEBRN Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1 ZINC000001354456 556781785 /nfs/dbraw/zinc/78/17/85/556781785.db2.gz HNRYCUALUYUKPK-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN Cc1ccc(C)c(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)c1 ZINC000006244726 556830635 /nfs/dbraw/zinc/83/06/35/556830635.db2.gz ACTGDSUNNPOPIF-ZVHZXABRSA-N 0 0 437.935 4.168 40 30 IIEBRN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000006443193 556836194 /nfs/dbraw/zinc/83/61/94/556836194.db2.gz KSJOPNKLNOCBBQ-LFPIHBKWSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 ZINC000408784632 556855532 /nfs/dbraw/zinc/85/55/32/556855532.db2.gz WEKGQZMELSYLQX-CIAFOILYSA-N 0 0 449.326 4.280 40 30 IIEBRN N#CCOc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br ZINC000408879265 556876066 /nfs/dbraw/zinc/87/60/66/556876066.db2.gz CNEJPEAUAQARTB-YBEGLDIGSA-N 0 0 432.274 4.382 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000222507872 556876909 /nfs/dbraw/zinc/87/69/09/556876909.db2.gz OTJHAKBUSCEOQP-LJQANCHMSA-N 0 0 440.924 4.227 40 30 IIEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000408880755 556877221 /nfs/dbraw/zinc/87/72/21/556877221.db2.gz KTDWKFVVYGSUOE-OEAKJJBVSA-N 0 0 430.913 4.240 40 30 IIEBRN Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408967818 556903616 /nfs/dbraw/zinc/90/36/16/556903616.db2.gz VCAQXHQWGQRXKZ-SSDVNMTOSA-N 0 0 432.889 4.054 40 30 IIEBRN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409013417 556919125 /nfs/dbraw/zinc/91/91/25/556919125.db2.gz NHGCBEAUCJIGFK-MFKUBSTISA-N 0 0 448.548 4.342 40 30 IIEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000409092875 556949290 /nfs/dbraw/zinc/94/92/90/556949290.db2.gz WLMNFQILTLGGJZ-KWZJRMENSA-N 0 0 440.384 4.394 40 30 IIEBRN COCCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccccc1 ZINC000409104148 556952609 /nfs/dbraw/zinc/95/26/09/556952609.db2.gz FEECJCUDACBFBB-KQMFPYIFSA-N 0 0 426.494 4.064 40 30 IIEBRN C#CCOc1ccc(Cl)cc1[C@H](c1c[nH]c2ccccc21)C1C(=O)OC(C)(C)OC1=O ZINC000409111679 556957850 /nfs/dbraw/zinc/95/78/50/556957850.db2.gz BWMTYVPDRXNGNU-HXUWFJFHSA-N 0 0 437.879 4.418 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O ZINC000409122831 556962037 /nfs/dbraw/zinc/96/20/37/556962037.db2.gz CFGQRJZTNSFEFZ-GZTJUZNOSA-N 0 0 431.261 4.246 40 30 IIEBRN CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000409130678 556967767 /nfs/dbraw/zinc/96/77/67/556967767.db2.gz UDATYEMDLBDYNI-QFIPXVFZSA-N 0 0 449.503 4.129 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409162431 556981189 /nfs/dbraw/zinc/98/11/89/556981189.db2.gz DXILMHCJAVKSAQ-LPCFMYKTSA-N 0 0 435.549 4.091 40 30 IIEBRN CCOC(=O)C(CC(=O)c1ccc(Br)cc1)=Nc1ccc(C(=O)OCC)cc1 ZINC000409189999 556996005 /nfs/dbraw/zinc/99/60/05/556996005.db2.gz PNGMRDYBNXLGGH-AQTBWJFISA-N 0 0 446.297 4.368 40 30 IIEBRN COc1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)c([N+](=O)[O-])c1 ZINC000020196730 556997411 /nfs/dbraw/zinc/99/74/11/556997411.db2.gz GXYACOHWJVHEMN-AFUMVMLFSA-N 0 0 438.484 4.152 40 30 IIEBRN CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409210900 557005293 /nfs/dbraw/zinc/00/52/93/557005293.db2.gz MARGUDMVCUISFL-DHRITJCHSA-N 0 0 445.435 4.081 40 30 IIEBRN CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC ZINC000409283433 557048569 /nfs/dbraw/zinc/04/85/69/557048569.db2.gz IYHSGNNEOGBTJA-UHFFFAOYSA-N 0 0 430.302 4.147 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409334418 557067047 /nfs/dbraw/zinc/06/70/47/557067047.db2.gz XRDLPOUXKGVOIK-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCc1ccccc1 ZINC000409345744 557081982 /nfs/dbraw/zinc/08/19/82/557081982.db2.gz NLQHHTNLUDVUHK-UHFFFAOYSA-N 0 0 435.867 4.225 40 30 IIEBRN CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCc2ccccc2Cl)c1 ZINC000409362040 557082576 /nfs/dbraw/zinc/08/25/76/557082576.db2.gz RRCFYFXZPNJQBR-UHFFFAOYSA-N 0 0 448.910 4.283 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1O ZINC000409411351 557104140 /nfs/dbraw/zinc/10/41/40/557104140.db2.gz GRYFBKGLMBULMO-UHFFFAOYSA-N 0 0 445.342 4.330 40 30 IIEBRN CC(C)OC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1 ZINC000409403356 557104779 /nfs/dbraw/zinc/10/47/79/557104779.db2.gz LEUNPNLAXKSEGN-UHFFFAOYSA-N 0 0 441.487 4.276 40 30 IIEBRN CC(C)OC(=O)COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409405018 557106048 /nfs/dbraw/zinc/10/60/48/557106048.db2.gz SEAWJSXBVQAIST-UHFFFAOYSA-N 0 0 441.487 4.276 40 30 IIEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 ZINC000100628277 557116048 /nfs/dbraw/zinc/11/60/48/557116048.db2.gz VDKFHHPFJIMBSS-XGTYDZQNSA-N 0 0 428.514 4.416 40 30 IIEBRN CCCCCCCSC1=NC(=O)C2c3ccccc3N[C@H](C3=CC(=O)C(=O)C=C3)N2N1 ZINC000588226749 557153683 /nfs/dbraw/zinc/15/36/83/557153683.db2.gz YJYRNCUQTLNCMQ-NRFANRHFSA-N 0 0 438.553 4.137 40 30 IIEBRN C=CCSC1=NN2[C@@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229186 557155639 /nfs/dbraw/zinc/15/56/39/557155639.db2.gz KXDTUTQHDQFZOI-HKUYNNGSSA-N 0 0 444.944 4.145 40 30 IIEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 ZINC000223204791 557203081 /nfs/dbraw/zinc/20/30/81/557203081.db2.gz FDIURSUKHLFTPA-RUZDIDTESA-N 0 0 430.523 4.311 40 30 IIEBRN N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccccn4)ncc3-c3ccncc3)CC2)cc1 ZINC000013996975 557241614 /nfs/dbraw/zinc/24/16/14/557241614.db2.gz VFGYGADGASNGIT-UHFFFAOYSA-N 0 0 446.514 4.492 40 30 IIEBRN O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000101315159 557289740 /nfs/dbraw/zinc/28/97/40/557289740.db2.gz VVKZNJYOSNGYJN-JFOZHCFESA-N 0 0 444.981 4.051 40 30 IIEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317056 557290810 /nfs/dbraw/zinc/29/08/10/557290810.db2.gz WPHLRTJATSKALP-VCFAFQNUSA-N 0 0 448.654 4.383 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000224044240 557397641 /nfs/dbraw/zinc/39/76/41/557397641.db2.gz COAMMLSXCZAEKP-UHFFFAOYSA-N 0 0 438.505 4.313 40 30 IIEBRN C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(OC)cc2)cc1 ZINC000013995515 557401991 /nfs/dbraw/zinc/40/19/91/557401991.db2.gz WOFFHNHEGNMCLE-OPAMFIHVSA-N 0 0 433.533 4.365 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000169693458 557460730 /nfs/dbraw/zinc/46/07/30/557460730.db2.gz ZRTJEUJHCCMWOX-JGAQIPAXSA-N 0 0 445.943 4.295 40 30 IIEBRN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(OC)c2O)cc1 ZINC000017099981 557483923 /nfs/dbraw/zinc/48/39/23/557483923.db2.gz KYKFAEXPKOEGME-KEBDBYFISA-N 0 0 436.331 4.137 40 30 IIEBRN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000017095747 557486810 /nfs/dbraw/zinc/48/68/10/557486810.db2.gz WGFURKHXFWWBLZ-WMLDXEAASA-N 0 0 428.410 4.181 40 30 IIEBRN O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000017095748 557486821 /nfs/dbraw/zinc/48/68/21/557486821.db2.gz WGFURKHXFWWBLZ-YOEHRIQHSA-N 0 0 428.410 4.181 40 30 IIEBRN Cc1c(/N=C/c2cc(Br)c(Br)o2)c(=O)n(-c2ccccc2)n1C ZINC000003209460 557523485 /nfs/dbraw/zinc/52/34/85/557523485.db2.gz VNDGSWYNMPSKGP-DJKKODMXSA-N 0 0 439.107 4.353 40 30 IIEBRN NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000027828117 557588759 /nfs/dbraw/zinc/58/87/59/557588759.db2.gz CUZSTJAMVMRJBQ-ZXQIJLNISA-N 0 0 443.528 4.355 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1 ZINC000226061272 557803416 /nfs/dbraw/zinc/80/34/16/557803416.db2.gz CMZMKXMWEUWEMO-UHFFFAOYSA-N 0 0 425.554 4.023 40 30 IIEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000059523054 557827278 /nfs/dbraw/zinc/82/72/78/557827278.db2.gz RRBJCRPHGVDJQE-OAGSKABVSA-N 0 0 446.529 4.001 40 30 IIEBRN COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1 ZINC000059678699 557828548 /nfs/dbraw/zinc/82/85/48/557828548.db2.gz CDUIZRIMWQMNAK-KEBDBYFISA-N 0 0 427.682 4.069 40 30 IIEBRN C#CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015708983 560096373 /nfs/dbraw/zinc/09/63/73/560096373.db2.gz DNQKFAQAEQLJOI-UVMDEEETSA-N 0 0 431.646 4.136 40 30 biogenic,in-vitro IIEBRN Cc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2cc1C ZINC000034791588 568738282 /nfs/dbraw/zinc/73/82/82/568738282.db2.gz IFKIJPXJTNIVOP-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccncc2)C1 ZINC000019015928 568852815 /nfs/dbraw/zinc/85/28/15/568852815.db2.gz DHYFAIJJQCTMIO-MHZLTWQESA-N 0 0 443.522 4.265 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2ccccc2)CCO1 ZINC000019015987 568853174 /nfs/dbraw/zinc/85/31/74/568853174.db2.gz JRSDCWNGLJQGDG-NDEPHWFRSA-N 0 0 440.543 4.110 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000218516913 568883948 /nfs/dbraw/zinc/88/39/48/568883948.db2.gz LSJOFVVAGSVOGO-UHFFFAOYSA-N 0 0 428.554 4.377 40 30 IIEBRN C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 ZINC000218516991 568883998 /nfs/dbraw/zinc/88/39/98/568883998.db2.gz BBTYIWMNTXLIMD-UHFFFAOYSA-N 0 0 428.554 4.377 40 30 IIEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 ZINC000050861476 568889258 /nfs/dbraw/zinc/88/92/58/568889258.db2.gz SSFOEHVVNJIIHI-NHDPSOOVSA-N 0 0 440.440 4.029 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1cccc(C)c1 ZINC000022010753 569241752 /nfs/dbraw/zinc/24/17/52/569241752.db2.gz ZBLBVXLCGLPKCC-UHFFFAOYSA-N 0 0 439.497 4.087 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccco1 ZINC000107890527 569251678 /nfs/dbraw/zinc/25/16/78/569251678.db2.gz SDPDUTDFKMMHMU-UHFFFAOYSA-N 0 0 426.498 4.020 40 30 IIEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000107696430 569262297 /nfs/dbraw/zinc/26/22/97/569262297.db2.gz XPQZCFUPIAWRKV-ZVHZXABRSA-N 0 0 442.541 4.119 40 30 IIEBRN Cc1ccccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000409150147 569286922 /nfs/dbraw/zinc/28/69/22/569286922.db2.gz AMEJWXLLNKVGKS-UHFFFAOYSA-N 0 0 440.550 4.500 40 30 IIEBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O ZINC000409173341 569287028 /nfs/dbraw/zinc/28/70/28/569287028.db2.gz PCSXYRXYNZVLBT-WSDLNYQXSA-N 0 0 449.532 4.412 40 30 IIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O ZINC000409208275 569287180 /nfs/dbraw/zinc/28/71/80/569287180.db2.gz BTQSCYKBPKDBJC-PXNMLYILSA-N 0 0 444.266 4.465 40 30 IIEBRN COCc1cc(C)nc(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1C#N ZINC000409412442 569287676 /nfs/dbraw/zinc/28/76/76/569287676.db2.gz KKTXSULAXIBLAE-UHFFFAOYSA-N 0 0 441.296 4.354 40 30 IIEBRN N#Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000225843831 569409341 /nfs/dbraw/zinc/40/93/41/569409341.db2.gz RPECJFSGFHTTHG-UHFFFAOYSA-N 0 0 437.908 4.215 40 30 IIEBRN C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2 ZINC000003663771 569455967 /nfs/dbraw/zinc/45/59/67/569455967.db2.gz SWIHEQFPTJTPFX-UUVZMSSXSA-N 0 0 430.420 4.098 40 30 IIEBRN CC1=C[C@@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882009 291380364 /nfs/dbraw/zinc/38/03/64/291380364.db2.gz MTZNLNXTOJKJND-SDHOMARFSA-N 0 0 444.579 4.244 40 30 biogenic,in-vitro IIEBRN CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C#N)cc1 ZINC000408607638 193975837 /nfs/dbraw/zinc/97/58/37/193975837.db2.gz UDCHJELRAWQLDV-YRNVUSSQSA-N 0 0 448.435 4.350 40 30 IIEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccncc1 ZINC000020755375 518464553 /nfs/dbraw/zinc/46/45/53/518464553.db2.gz VWSHSNNXEZKMML-LPYMAVHISA-N 0 0 445.888 4.280 40 30 IIEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504264 518552586 /nfs/dbraw/zinc/55/25/86/518552586.db2.gz KDRVTHBFZXWQLH-SJYAKKJOSA-N 0 0 444.578 4.126 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224468541 518778388 /nfs/dbraw/zinc/77/83/88/518778388.db2.gz NQTCVILPOHEQSF-UHFFFAOYSA-N 0 0 434.561 4.036 40 30 IIEBRN C=CCN(c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224509330 518806986 /nfs/dbraw/zinc/80/69/86/518806986.db2.gz OMFUDCILJDCEBL-UHFFFAOYSA-N 0 0 449.576 4.064 40 30 IIEBRN C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224789842 518811218 /nfs/dbraw/zinc/81/12/18/518811218.db2.gz PKTXEISWPRUWMZ-UHFFFAOYSA-N 0 0 438.889 4.115 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(Cl)cc2)S1(=O)=O ZINC000020085767 518874314 /nfs/dbraw/zinc/87/43/14/518874314.db2.gz SIRDYZNBNHOLIV-UHFFFAOYSA-N 0 0 448.928 4.063 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCC2CCCCC2)S1(=O)=O ZINC000224573269 518877347 /nfs/dbraw/zinc/87/73/47/518877347.db2.gz GDBREBPNVHPADV-UHFFFAOYSA-N 0 0 436.577 4.478 40 30 IIEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000223216460 518925861 /nfs/dbraw/zinc/92/58/61/518925861.db2.gz WKTBRSMNPIXAFO-VWLOTQADSA-N 0 0 446.522 4.147 40 30 IIEBRN CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013400573 520891148 /nfs/dbraw/zinc/89/11/48/520891148.db2.gz XSSOMPMPEXGBSF-BOPFTXTBSA-N 0 0 437.843 4.016 40 30 IIEBRN CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1CC(C)C ZINC000225867643 520900992 /nfs/dbraw/zinc/90/09/92/520900992.db2.gz MZRZOPNZEWNIGJ-UHFFFAOYSA-N 0 0 436.537 4.077 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000006407865 522881233 /nfs/dbraw/zinc/88/12/33/522881233.db2.gz VHAODHNKCAQENF-UPCLLVRISA-N 0 0 437.492 4.140 40 30 IIEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1cccc(C(F)(F)F)c1 ZINC000223735648 523035253 /nfs/dbraw/zinc/03/52/53/523035253.db2.gz JRNLFZZCOHARNX-BWAHOGKJSA-N 0 0 437.443 4.001 40 30 IIEBRN Cc1cccc(C)c1-n1c2nnc(SC[C@@H](C#N)CCC#N)n2c2ccccc2c1=O ZINC000012545399 524243448 /nfs/dbraw/zinc/24/34/48/524243448.db2.gz QIXUFJORLRRTNF-QGZVFWFLSA-N 0 0 428.521 4.186 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013059431 525384580 /nfs/dbraw/zinc/38/45/80/525384580.db2.gz RXOPAZWQRSKVHK-OWJWWREXSA-N 0 0 447.535 4.260 40 30 IIEBRN N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1)OCO3 ZINC000035292158 526581288 /nfs/dbraw/zinc/58/12/88/526581288.db2.gz QAQHLTHKTLJSHN-UHFFFAOYSA-N 0 0 449.898 4.233 40 30 IIEBRN CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S1)c1ccccc1 ZINC000009059183 555508168 /nfs/dbraw/zinc/50/81/68/555508168.db2.gz AWLSWQUMPBZWOU-PJVCEZMGSA-N 0 0 438.553 4.206 40 30 IIEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O ZINC000408533285 555746344 /nfs/dbraw/zinc/74/63/44/555746344.db2.gz QEAQDURRPUKLRI-ZHZULCJRSA-N 0 0 438.505 4.325 40 30 IIEBRN CCCCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000408600918 555969138 /nfs/dbraw/zinc/96/91/38/555969138.db2.gz HEWCUYAPHOIGBQ-PLRJNAJWSA-N 0 0 437.592 4.477 40 30 IIEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 ZINC000408602090 555970927 /nfs/dbraw/zinc/97/09/27/555970927.db2.gz CHHLHBOMYOFYBM-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408623714 555992711 /nfs/dbraw/zinc/99/27/11/555992711.db2.gz SPXOLJAPVVLLCZ-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 ZINC000004763300 556010510 /nfs/dbraw/zinc/01/05/10/556010510.db2.gz MLNCGZXBMOIYRV-GIWSNZPPSA-N 0 0 443.565 4.237 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OC ZINC000408735983 556202783 /nfs/dbraw/zinc/20/27/83/556202783.db2.gz ZHQMIERODWONTO-LSHDLFTRSA-N 0 0 433.306 4.024 40 30 IIEBRN C=CCN1c2ccccc2/C(=N\N=C\c2ccc(OC(=O)c3cccs3)c(OC)c2)C1=O ZINC000014359026 556414444 /nfs/dbraw/zinc/41/44/44/556414444.db2.gz HYEZJGXSWSBHMT-DEAJYORDSA-N 0 0 445.500 4.332 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634720 556543255 /nfs/dbraw/zinc/54/32/55/556543255.db2.gz YUSMIIOTSHDMMQ-BOJWAVRLSA-N 0 0 435.398 4.031 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635075 556543563 /nfs/dbraw/zinc/54/35/63/556543563.db2.gz PQLMFCGOIKEQAY-KVRJHDBSSA-N 0 0 435.398 4.031 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224477714 556628666 /nfs/dbraw/zinc/62/86/66/556628666.db2.gz HTIHPLFBUUDROB-UHFFFAOYSA-N 0 0 426.582 4.388 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)Nc2cccc(OC)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224469879 556628989 /nfs/dbraw/zinc/62/89/89/556628989.db2.gz DQEVZUALDJEWHZ-UHFFFAOYSA-N 0 0 436.533 4.324 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2OC)cc1)S(=O)(=O)c1ccccc1 ZINC000224470026 556629264 /nfs/dbraw/zinc/62/92/64/556629264.db2.gz QSGRHWUVZWHVDX-UHFFFAOYSA-N 0 0 436.533 4.324 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224476545 556629284 /nfs/dbraw/zinc/62/92/84/556629284.db2.gz WWZRRQWUQJAVCI-UHFFFAOYSA-N 0 0 448.588 4.344 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481879 556630569 /nfs/dbraw/zinc/63/05/69/556630569.db2.gz IRRUVFYUIIOULG-UHFFFAOYSA-N 0 0 444.940 4.240 40 30 IIEBRN N#C[C@@H](c1nc2ccccc2nc1N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 ZINC000016806701 556644455 /nfs/dbraw/zinc/64/44/55/556644455.db2.gz JOLVVGVEJAWERF-QHCPKHFHSA-N 0 0 440.528 4.231 40 30 IIEBRN C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000224741642 556648745 /nfs/dbraw/zinc/64/87/45/556648745.db2.gz XGKXORSPHRUTGP-UHFFFAOYSA-N 0 0 431.695 4.392 40 30 IIEBRN C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224878056 556658777 /nfs/dbraw/zinc/65/87/77/556658777.db2.gz ZEEPZNQJQJWRKY-UHFFFAOYSA-N 0 0 426.332 4.238 40 30 IIEBRN C=CCN(c1cccc(OCC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224886556 556659982 /nfs/dbraw/zinc/65/99/82/556659982.db2.gz CAQLVKRGZNLKLR-UHFFFAOYSA-N 0 0 426.332 4.238 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(C)=O)c(Br)c3)S2)cc1 ZINC000408758536 556681418 /nfs/dbraw/zinc/68/14/18/556681418.db2.gz MBVAVKUICIGRGF-YVLHZVERSA-N 0 0 447.310 4.275 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3c(C)cccc3C)S2(=O)=O)cc1 ZINC000225951476 556683429 /nfs/dbraw/zinc/68/34/29/556683429.db2.gz VDYPXYFWEXQYQY-QHCPKHFHSA-N 0 0 428.554 4.196 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000000872718 556727466 /nfs/dbraw/zinc/72/74/66/556727466.db2.gz MLQBHOYBDZTDIK-NPMXOYFQSA-N 0 0 439.533 4.300 40 30 IIEBRN COC(=O)/C=C1/O[C@@](C)(OC)O[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C ZINC000606451959 556735334 /nfs/dbraw/zinc/73/53/34/556735334.db2.gz KCQHQCDHFVGNMK-GBXGBXDWSA-N 0 0 430.541 4.291 40 30 IIEBRN Cc1ccc(C)c2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc12 ZINC000001354297 556781737 /nfs/dbraw/zinc/78/17/37/556781737.db2.gz OGCHOZOUCZPVFS-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)S2)cc1 ZINC000408767456 556830081 /nfs/dbraw/zinc/83/00/81/556830081.db2.gz XUFYOVNFFSBDDQ-YBEGLDIGSA-N 0 0 449.326 4.367 40 30 IIEBRN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1OC ZINC000006443279 556836103 /nfs/dbraw/zinc/83/61/03/556836103.db2.gz ONRLMHHSKRJDHN-PSLXWICFSA-N 0 0 447.535 4.260 40 30 IIEBRN O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1ccccc1 ZINC000408772023 556847653 /nfs/dbraw/zinc/84/76/53/556847653.db2.gz KSNRJAQMVHIHHS-WSDLNYQXSA-N 0 0 426.270 4.048 40 30 IIEBRN COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)N4CCCCC4)cn3)ccc2c1 ZINC000008825991 556849160 /nfs/dbraw/zinc/84/91/60/556849160.db2.gz WEZYOVYKAWMHPR-KOEQRZSOSA-N 0 0 438.553 4.254 40 30 IIEBRN N#CCOc1ccc(/C=C2\SC(Nc3ccccc3F)NC2=O)cc1Br ZINC000408795146 556856886 /nfs/dbraw/zinc/85/68/86/556856886.db2.gz BNJDZBNEAFKBIR-UHFFFAOYSA-N 0 0 433.282 4.254 40 30 IIEBRN N#CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000408815719 556863242 /nfs/dbraw/zinc/86/32/42/556863242.db2.gz RVGFSIOVCWOVHF-UHFFFAOYSA-N 0 0 439.496 4.337 40 30 IIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O ZINC000408817714 556864204 /nfs/dbraw/zinc/86/42/04/556864204.db2.gz YHHJNGCKHAEGQN-BOPFTXTBSA-N 0 0 431.286 4.492 40 30 IIEBRN CCOc1cc(C=NN2C(=S)N=NC2C)ccc1OCc1ccc(Br)cc1 ZINC000408865078 556873270 /nfs/dbraw/zinc/87/32/70/556873270.db2.gz BLCUZEIOEMFZGW-SRZZPIQSSA-N 0 0 447.358 4.498 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1 ZINC000408870203 556874654 /nfs/dbraw/zinc/87/46/54/556874654.db2.gz VUMXMPIMJUUTLZ-ZDLGFXPLSA-N 0 0 446.912 4.182 40 30 IIEBRN O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000408894059 556879918 /nfs/dbraw/zinc/87/99/18/556879918.db2.gz IOUPBCAPLXWNDO-HKWRFOASSA-N 0 0 436.514 4.346 40 30 IIEBRN C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCC(=O)OC ZINC000408905364 556883899 /nfs/dbraw/zinc/88/38/99/556883899.db2.gz XWIMRXSRNODEBU-KGENOOAVSA-N 0 0 434.492 4.172 40 30 IIEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000408931524 556892902 /nfs/dbraw/zinc/89/29/02/556892902.db2.gz MSMKWADOEZVQLR-TWGQILOBSA-N 0 0 439.537 4.025 40 30 IIEBRN Cc1cccc(NC(=O)COc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 ZINC000409004551 556915353 /nfs/dbraw/zinc/91/53/53/556915353.db2.gz ALHPNLGSJLNJOW-YDZHTSKRSA-N 0 0 449.423 4.275 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OCC)ccc3ccccc32)C1=O ZINC000409087699 556950877 /nfs/dbraw/zinc/95/08/77/556950877.db2.gz ZJNVMBBSYXFREO-AQTBWJFISA-N 0 0 425.506 4.196 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O ZINC000409090608 556951587 /nfs/dbraw/zinc/95/15/87/556951587.db2.gz MHVXMVJAKYANHV-PDGQHHTCSA-N 0 0 431.554 4.475 40 30 IIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCOC)C1=O)OCO2 ZINC000409095725 556953113 /nfs/dbraw/zinc/95/31/13/556953113.db2.gz IMGFKAWUTZCYGJ-ZIHRUFSKSA-N 0 0 440.521 4.455 40 30 IIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000409148344 556973682 /nfs/dbraw/zinc/97/36/82/556973682.db2.gz YQTJOFKGUKOCHW-QFIPXVFZSA-N 0 0 449.503 4.047 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c2cccc3CC)C1=O ZINC000409149098 556974143 /nfs/dbraw/zinc/97/41/43/556974143.db2.gz XIYWVTDMQJJMIX-STZFKDTASA-N 0 0 449.576 4.322 40 30 IIEBRN CC(=NNc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]1)c1cccs1 ZINC000020159926 556993447 /nfs/dbraw/zinc/99/34/47/556993447.db2.gz FFPQAPNFXXFNAK-AUEPDCJTSA-N 0 0 440.476 4.452 40 30 IIEBRN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409234995 557026284 /nfs/dbraw/zinc/02/62/84/557026284.db2.gz AJRIRTYJYJTYFY-FEBZWZLMSA-N 0 0 428.510 4.345 40 30 IIEBRN Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1 ZINC000409258843 557036341 /nfs/dbraw/zinc/03/63/41/557036341.db2.gz VQUBWIAGBARLOR-UWVJOHFNSA-N 0 0 442.107 4.346 40 30 IIEBRN CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1Cl ZINC000409262358 557040857 /nfs/dbraw/zinc/04/08/57/557040857.db2.gz ICXIRTHDTKOEEN-UKWGHVSLSA-N 0 0 427.682 4.327 40 30 IIEBRN CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409287265 557050948 /nfs/dbraw/zinc/05/09/48/557050948.db2.gz ZTEQKIZCIRDEAU-UHFFFAOYSA-N 0 0 430.302 4.011 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 ZINC000409297730 557054627 /nfs/dbraw/zinc/05/46/27/557054627.db2.gz MFMRAGLFGRNVNE-UHFFFAOYSA-N 0 0 427.121 4.174 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409316024 557060340 /nfs/dbraw/zinc/06/03/40/557060340.db2.gz KGEDCOJLYZNXRH-GFCCVEGCSA-N 0 0 429.274 4.463 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000409329922 557064390 /nfs/dbraw/zinc/06/43/90/557064390.db2.gz IBCOZSYLQJXLJJ-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000409338652 557073753 /nfs/dbraw/zinc/07/37/53/557073753.db2.gz NSFBCNSGVLLYGG-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000409347511 557075359 /nfs/dbraw/zinc/07/53/59/557075359.db2.gz LYAMUNXZYDOUBF-UHFFFAOYSA-N 0 0 449.580 4.248 40 30 IIEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000409354240 557080838 /nfs/dbraw/zinc/08/08/38/557080838.db2.gz AUPIYSJUUGAGBT-UHFFFAOYSA-N 0 0 426.451 4.435 40 30 IIEBRN CC(C)(C)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409366467 557082739 /nfs/dbraw/zinc/08/27/39/557082739.db2.gz SDTDOPWAHWNHTC-UHFFFAOYSA-N 0 0 430.302 4.172 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)ccc1OC(C)=O ZINC000409402257 557102326 /nfs/dbraw/zinc/10/23/26/557102326.db2.gz GUSPTXBBSMANAL-UHFFFAOYSA-N 0 0 427.460 4.270 40 30 IIEBRN CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000409406263 557106689 /nfs/dbraw/zinc/10/66/89/557106689.db2.gz WYHUVBMHQHULNJ-GOSISDBHSA-N 0 0 441.487 4.276 40 30 IIEBRN O=S(=O)(c1cc(/N=C/c2ccc(Cl)cc2)ccc1N1CCCCC1)N1CCOCC1 ZINC000100399239 557113359 /nfs/dbraw/zinc/11/33/59/557113359.db2.gz TZWJLHSCVUCULU-JJIBRWJFSA-N 0 0 447.988 4.102 40 30 IIEBRN CCCCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100527610 557114976 /nfs/dbraw/zinc/11/49/76/557114976.db2.gz NUBTZBFUQANURW-YSMPRRRNSA-N 0 0 444.967 4.273 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(F)cccc1Cl ZINC000261363209 557125905 /nfs/dbraw/zinc/12/59/05/557125905.db2.gz GLBNAJXHMMVAMF-HXUWFJFHSA-O 0 0 443.911 4.121 40 30 IIEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1cccc(Br)c1 ZINC000588229177 557155365 /nfs/dbraw/zinc/15/53/65/557155365.db2.gz KFOVXKMICCISSS-SJORKVTESA-N 0 0 429.343 4.237 40 30 IIEBRN C=CCSC1=NN2[C@H](c3ccccc3Br)Nc3ccccc3[C@H]2C(=O)N1 ZINC000588229295 557155621 /nfs/dbraw/zinc/15/56/21/557155621.db2.gz SXYFWYQPXOAKOM-DLBZAZTESA-N 0 0 429.343 4.237 40 30 IIEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000588229342 557155690 /nfs/dbraw/zinc/15/56/90/557155690.db2.gz VYADECFVXLCPNT-SJORKVTESA-N 0 0 429.889 4.036 40 30 IIEBRN C=CCOc1c(Br)cc(CNn2c(=S)[nH]nc2-c2ccncc2)cc1OC ZINC000022111384 557178998 /nfs/dbraw/zinc/17/89/98/557178998.db2.gz 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429.524 4.476 40 30 IIEBRN COc1ccc2nc(NC(=O)CSc3nc4ccc(OC)cc4cc3C#N)sc2c1 ZINC000035289051 525672848 /nfs/dbraw/zinc/67/28/48/525672848.db2.gz BRDFXAUJNKXYKC-UHFFFAOYSA-N 0 0 436.518 4.464 40 30 IIEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1)OCCO3 ZINC000035289056 526581206 /nfs/dbraw/zinc/58/12/06/526581206.db2.gz MEMNYAWHJMYOSC-UHFFFAOYSA-N 0 0 429.860 4.401 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1ccccc1O ZINC000408599928 555958639 /nfs/dbraw/zinc/95/86/39/555958639.db2.gz OVJIXCWVCCPTKR-UHFFFAOYSA-N 0 0 432.452 4.169 40 30 IIEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 ZINC000408621552 555990497 /nfs/dbraw/zinc/99/04/97/555990497.db2.gz SOGSCPUAQZEJJX-UHFFFAOYSA-N 0 0 440.496 4.225 40 30 IIEBRN c1ccc(COc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1 ZINC000408734664 556201391 /nfs/dbraw/zinc/20/13/91/556201391.db2.gz BNZDDXMMHWBANC-NLRVBDNBSA-N 0 0 443.555 4.097 40 30 IIEBRN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000030823038 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523643447 /nfs/dbraw/zinc/64/34/47/523643447.db2.gz GAQYHUFQFHZNQQ-UHFFFAOYSA-N 0 0 425.535 4.105 40 30 IIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 ZINC000008846716 523944479 /nfs/dbraw/zinc/94/44/79/523944479.db2.gz UFPSIIOJOXIKRI-GGBNCZTISA-N 0 0 440.883 4.300 40 30 IIEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)C1 ZINC000036627870 524242727 /nfs/dbraw/zinc/24/27/27/524242727.db2.gz RVAKCSVGYZNTMF-QGZVFWFLSA-N 0 0 436.537 4.246 40 30 IIEBRN COc1ccc(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c(OC)c1 ZINC000035292344 524666755 /nfs/dbraw/zinc/66/67/55/524666755.db2.gz BUQOUVXZRXKQMW-UHFFFAOYSA-N 0 0 435.553 4.139 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000013424158 525387226 /nfs/dbraw/zinc/38/72/26/525387226.db2.gz HLEOXMQOGJJWIK-QHCPKHFHSA-N 0 0 444.487 4.186 40 30 IIEBRN S=C(N/N=C/c1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000005048250 526383160 /nfs/dbraw/zinc/38/31/60/526383160.db2.gz 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C=CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c2)SC1=S ZINC000408727390 556157280 /nfs/dbraw/zinc/15/72/80/556157280.db2.gz WGFMOHZMCQFKFV-SFQUDFHCSA-N 0 0 426.475 4.201 40 30 IIEBRN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000408728586 556166572 /nfs/dbraw/zinc/16/65/72/556166572.db2.gz PFKIMJTUAGNPJM-OBBBYGQCSA-N 0 0 427.887 4.264 40 30 IIEBRN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2(/C=N/O)c2ccccc21 ZINC000408731586 556187594 /nfs/dbraw/zinc/18/75/94/556187594.db2.gz NUNVTOGUQGYNJV-CZZOAKTLSA-N 0 0 428.875 4.351 40 30 IIEBRN CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1OC ZINC000408735406 556202465 /nfs/dbraw/zinc/20/24/65/556202465.db2.gz PRQZLIGTCJJALF-LSHDLFTRSA-N 0 0 433.306 4.024 40 30 IIEBRN Cc1cc(N=C2NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc(C)c1Br ZINC000408755844 556238839 /nfs/dbraw/zinc/23/88/39/556238839.db2.gz NITJHALCCDABRN-PEZBUJJGSA-N 0 0 428.311 4.280 40 30 IIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 ZINC000220737351 556443271 /nfs/dbraw/zinc/44/32/71/556443271.db2.gz YLIRONPNQDWUQF-FQEVSTJZSA-N 0 0 436.961 4.397 40 30 IIEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)cc1 ZINC000224562788 556636356 /nfs/dbraw/zinc/63/63/56/556636356.db2.gz VMAUEEDVTXPURJ-UHFFFAOYSA-N 0 0 438.505 4.313 40 30 IIEBRN C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000225067397 556677089 /nfs/dbraw/zinc/67/70/89/556677089.db2.gz BGKUUULUSBBFNF-UHFFFAOYSA-N 0 0 425.506 4.163 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccco1 ZINC000170295437 556692197 /nfs/dbraw/zinc/69/21/97/556692197.db2.gz OSUXCLANVREZSE-SFHVURJKSA-N 0 0 448.313 4.436 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411945 556692587 /nfs/dbraw/zinc/69/25/87/556692587.db2.gz CTZVVPIQRBRPPV-FQEVSTJZSA-N 0 0 445.537 4.159 40 30 IIEBRN Cc1cc2c(nc(SCC(=O)Nc3ccccc3C#N)n(Cc3ccco3)c2=O)s1 ZINC000013564812 556697340 /nfs/dbraw/zinc/69/73/40/556697340.db2.gz AJBNAVISDDJQPD-UHFFFAOYSA-N 0 0 436.518 4.010 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000013845583 556745484 /nfs/dbraw/zinc/74/54/84/556745484.db2.gz FTXPWQHWVUKGIA-UHFFFAOYSA-N 0 0 438.553 4.345 40 30 IIEBRN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000006443168 556836164 /nfs/dbraw/zinc/83/61/64/556836164.db2.gz FAFUYSQBPAULSL-LFPIHBKWSA-N 0 0 447.535 4.260 40 30 IIEBRN O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1ccccc1 ZINC000408776271 556847442 /nfs/dbraw/zinc/84/74/42/556847442.db2.gz XYALJSHRQYLBBN-WSDLNYQXSA-N 0 0 426.270 4.048 40 30 IIEBRN CCC1N=NC(=S)N1N=Cc1cc(OC)c(OCc2ccccc2)cc1Br ZINC000408863387 556872607 /nfs/dbraw/zinc/87/26/07/556872607.db2.gz RRKNZHWLTBWKKS-SRZZPIQSSA-N 0 0 447.358 4.362 40 30 IIEBRN COc1ccc(C(=O)Oc2cccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 ZINC000408883228 556878475 /nfs/dbraw/zinc/87/84/75/556878475.db2.gz UHKRMSNVZXZFMV-LPYMAVHISA-N 0 0 436.380 4.177 40 30 IIEBRN CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC ZINC000408896094 556881234 /nfs/dbraw/zinc/88/12/34/556881234.db2.gz JLLAGOQGDQLPKH-UHFFFAOYSA-N 0 0 425.525 4.154 40 30 IIEBRN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000408911778 556888514 /nfs/dbraw/zinc/88/85/14/556888514.db2.gz DIZYLSNZGHMOIV-BHGWPJFGSA-N 0 0 447.411 4.177 40 30 IIEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O ZINC000408917578 556888887 /nfs/dbraw/zinc/88/88/87/556888887.db2.gz XQUSPTQHDXRROC-WOJGMQOQSA-N 0 0 444.871 4.166 40 30 IIEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408930125 556894128 /nfs/dbraw/zinc/89/41/28/556894128.db2.gz SJAVHVSUBXTGRH-DOGHIQQUSA-N 0 0 427.482 4.104 40 30 IIEBRN COc1cc(Br)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OC ZINC000408963570 556901892 /nfs/dbraw/zinc/90/18/92/556901892.db2.gz OLAYATSTZMKSAO-OVCLIPMQSA-N 0 0 437.290 4.497 40 30 IIEBRN COCc1cc(C)nc(N=NCc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)c1C#N ZINC000409005560 556915853 /nfs/dbraw/zinc/91/58/53/556915853.db2.gz FEXPLDASVIKIMQ-MZJWZYIUSA-N 0 0 443.507 4.180 40 30 IIEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(Oc3nc(Cl)ncc3F)c2)c([N+](=O)[O-])c1 ZINC000409063512 556940556 /nfs/dbraw/zinc/94/05/56/556940556.db2.gz MAFFRWHKRQKNLO-ODCIPOBUSA-N 0 0 432.755 4.324 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O ZINC000409067155 556942164 /nfs/dbraw/zinc/94/21/64/556942164.db2.gz PINQGTLTOZUPEX-RMKNXTFCSA-N 0 0 449.120 4.148 40 30 IIEBRN CCOc1cc(C=NN2C(=S)N=NC2c2ccccc2)c(Br)cc1OC ZINC000409074568 556943301 /nfs/dbraw/zinc/94/33/01/556943301.db2.gz VLEDSCPPJANYFX-RGVLZGJSSA-N 0 0 433.331 4.286 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC ZINC000409081617 556947736 /nfs/dbraw/zinc/94/77/36/556947736.db2.gz QMDYJOPLELEPCJ-WJDWOHSUSA-N 0 0 426.266 4.204 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000409078959 556948961 /nfs/dbraw/zinc/94/89/61/556948961.db2.gz JNNJYPAJLDLUJV-UYRXBGFRSA-N 0 0 438.549 4.360 40 30 IIEBRN COc1cc2c(cc1/C=C1/SC(=Nc3ccc(Br)cc3)NC1=O)OCO2 ZINC000409096299 556953136 /nfs/dbraw/zinc/95/31/36/556953136.db2.gz JLLUGYFPNJHIDR-FRKPEAEDSA-N 0 0 433.283 4.078 40 30 IIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccco1 ZINC000409125351 556964922 /nfs/dbraw/zinc/96/49/22/556964922.db2.gz LXBKWMJZLHOHIT-UHFFFAOYSA-N 0 0 431.448 4.223 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C1=O ZINC000409146115 556977211 /nfs/dbraw/zinc/97/72/11/556977211.db2.gz JOAKXZNCVYINTF-LDADJPATSA-N 0 0 427.298 4.415 40 30 IIEBRN COc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409212571 557007166 /nfs/dbraw/zinc/00/71/66/557007166.db2.gz QSKBQKAIGPVLJA-QFEZKATASA-N 0 0 444.447 4.083 40 30 IIEBRN CCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000409238872 557019980 /nfs/dbraw/zinc/01/99/80/557019980.db2.gz OCTUVLBOXMJWRM-SAPPFYIZSA-N 0 0 428.510 4.345 40 30 IIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409281321 557047152 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CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000035362903 556086256 /nfs/dbraw/zinc/08/62/56/556086256.db2.gz KKVDKSOFYJZVBN-ZVBGSRNCSA-N 0 0 427.313 4.299 40 30 IIEBRN Fc1ccc(Nc2nc3nonc3nc2N=NCc2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000408721049 556148122 /nfs/dbraw/zinc/14/81/22/556148122.db2.gz JCXSSXQZGQPDKP-MYKKPKGFSA-N 0 0 449.833 4.099 40 30 IIEBRN CCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408729792 556162391 /nfs/dbraw/zinc/16/23/91/556162391.db2.gz DBPYZHYSTABRBI-OSCMMYHMSA-N 0 0 438.483 4.096 40 30 IIEBRN CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccccc2)N2NN=NC2=N1 ZINC000015080009 556500644 /nfs/dbraw/zinc/50/06/44/556500644.db2.gz IWVCQGZFXZBKKE-QGZVFWFLSA-N 0 0 444.278 4.292 40 30 IIEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)nc1C ZINC000013503468 556630519 /nfs/dbraw/zinc/63/05/19/556630519.db2.gz VWJPBYDJVMRALF-UHFFFAOYSA-N 0 0 426.523 4.087 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)c1 ZINC000169948462 556689878 /nfs/dbraw/zinc/68/98/78/556689878.db2.gz MPQUJLYXSSOFDI-QFIPXVFZSA-N 0 0 439.508 4.097 40 30 IIEBRN C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000001355148 556782015 /nfs/dbraw/zinc/78/20/15/556782015.db2.gz NTEUDQKNNAOXHD-ZDUSSCGKSA-N 0 0 435.480 4.434 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000006281035 556831056 /nfs/dbraw/zinc/83/10/56/556831056.db2.gz RWNCSPJUXQQFMV-OWJWWREXSA-N 0 0 447.535 4.260 40 30 IIEBRN CCOc1ccc(CN=Nc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(O)c1 ZINC000006600692 556837874 /nfs/dbraw/zinc/83/78/74/556837874.db2.gz VOVLDZWZDYCCNV-MFKUBSTISA-N 0 0 428.496 4.496 40 30 IIEBRN CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1 ZINC000408773800 556848187 /nfs/dbraw/zinc/84/81/87/556848187.db2.gz XJPUAWUECCSZPJ-VULFUBBASA-N 0 0 447.491 4.079 40 30 IIEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 ZINC000408778444 556853797 /nfs/dbraw/zinc/85/37/97/556853797.db2.gz GACHNVBTZRUACK-WSDLNYQXSA-N 0 0 434.901 4.179 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)SC1=S ZINC000408810231 556862133 /nfs/dbraw/zinc/86/21/33/556862133.db2.gz ILYSMCAWDDWULE-ZDLGFXPLSA-N 0 0 429.523 4.398 40 30 IIEBRN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1Cl ZINC000408840635 556867220 /nfs/dbraw/zinc/86/72/20/556867220.db2.gz CWLFNXNIWPKZHM-OAQYLSRUSA-N 0 0 433.891 4.484 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1 ZINC000408883461 556877460 /nfs/dbraw/zinc/87/74/60/556877460.db2.gz UQPQDKUOIFDQTP-ZDLGFXPLSA-N 0 0 430.913 4.482 40 30 IIEBRN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905655 556884175 /nfs/dbraw/zinc/88/41/75/556884175.db2.gz BXFDPPYVVZMHPB-ZRXYRDEMSA-N 0 0 446.912 4.465 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C(=O)NC1=S ZINC000408903805 556886058 /nfs/dbraw/zinc/88/60/58/556886058.db2.gz ZONNUKPFZFMJFL-GXDHUFHOSA-N 0 0 434.348 4.214 40 30 IIEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000408946616 556898003 /nfs/dbraw/zinc/89/80/03/556898003.db2.gz YYQWDYIORJJZSZ-CXUHLZMHSA-N 0 0 435.885 4.131 40 30 IIEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000409006288 556916076 /nfs/dbraw/zinc/91/60/76/556916076.db2.gz IPDXSPVLTHZAJG-ZVHZXABRSA-N 0 0 434.452 4.375 40 30 IIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409011966 556918397 /nfs/dbraw/zinc/91/83/97/556918397.db2.gz PLNIVZRHSOPOTO-DHRITJCHSA-N 0 0 449.467 4.160 40 30 IIEBRN C#CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cccc1OC ZINC000409030413 556926965 /nfs/dbraw/zinc/92/69/65/556926965.db2.gz DGADYOQZRGHXLP-XFXZXTDPSA-N 0 0 436.336 4.209 40 30 IIEBRN CCOC(=O)Cn1c(C)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21 ZINC000409033141 556927490 /nfs/dbraw/zinc/92/74/90/556927490.db2.gz DVPVEOSPFVOCOM-ZNLRHDTNSA-N 0 0 427.320 4.227 40 30 IIEBRN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O ZINC000409039840 556928576 /nfs/dbraw/zinc/92/85/76/556928576.db2.gz DUUUDZRHUDOWMM-XDHOZWIPSA-N 0 0 440.908 4.335 40 30 IIEBRN O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)N2 ZINC000409068882 556942896 /nfs/dbraw/zinc/94/28/96/556942896.db2.gz UIHYPCRZQYFMGF-UHFFFAOYSA-N 0 0 449.528 4.155 40 30 IIEBRN Cc1ccc(NC(=O)Cn2cc(CN=Nc3ncccc3[N+](=O)[O-])c3ccccc32)cc1 ZINC000409074425 556943297 /nfs/dbraw/zinc/94/32/97/556943297.db2.gz ZKEOZSWGLXCVBH-DHRITJCHSA-N 0 0 428.452 4.338 40 30 IIEBRN CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)ccc1O ZINC000409080173 556947220 /nfs/dbraw/zinc/94/72/20/556947220.db2.gz MHSYYULVKCIQCY-NHSRLQQBSA-N 0 0 438.483 4.017 40 30 IIEBRN O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409081902 556947604 /nfs/dbraw/zinc/94/76/04/556947604.db2.gz QUAJMLUYNJJSIM-RGEXLXHISA-N 0 0 439.876 4.452 40 30 IIEBRN Cc1ccc(NC(=O)COc2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2Cl)cc1 ZINC000409102916 556956644 /nfs/dbraw/zinc/95/66/44/556956644.db2.gz BSAUCCRCGDLUGN-WYMPLXKRSA-N 0 0 439.859 4.415 40 30 IIEBRN C#CCOc1ccc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1Cl ZINC000409118132 556960662 /nfs/dbraw/zinc/96/06/62/556960662.db2.gz YXZPULAWBASIKE-HXUWFJFHSA-N 0 0 437.879 4.418 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O ZINC000409125827 556965205 /nfs/dbraw/zinc/96/52/05/556965205.db2.gz KNQGGBJLMBWUKT-GZTJUZNOSA-N 0 0 431.261 4.246 40 30 IIEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O ZINC000409135496 556969130 /nfs/dbraw/zinc/96/91/30/556969130.db2.gz RMNFGPRVUAWLCV-BOPFTXTBSA-N 0 0 431.300 4.406 40 30 IIEBRN CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1 ZINC000020196261 556997169 /nfs/dbraw/zinc/99/71/69/556997169.db2.gz SMIHSOMUDBDCFE-OGLMXYFKSA-N 0 0 449.551 4.341 40 30 IIEBRN CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OC ZINC000409200010 556999217 /nfs/dbraw/zinc/99/92/17/556999217.db2.gz GQEUNBFKYCMRNY-UDWIEESQSA-N 0 0 440.521 4.146 40 30 IIEBRN CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OC ZINC000409213676 557008102 /nfs/dbraw/zinc/00/81/02/557008102.db2.gz VHNUJKGXXKNVQJ-WOJGMQOQSA-N 0 0 446.912 4.182 40 30 IIEBRN COc1cc(N2CCOCC2)ccc1/C=N\c1ccc(I)c(C)c1 ZINC000409234082 557025208 /nfs/dbraw/zinc/02/52/08/557025208.db2.gz YUOKHNQVWJANJV-BKUYFWCQSA-N 0 0 436.293 4.195 40 30 IIEBRN Cc1ccccc1NC(=O)COc1c(Br)cc(/C=N\O)cc1Br ZINC000409258779 557036240 /nfs/dbraw/zinc/03/62/40/557036240.db2.gz VIGWJXPEBZTOSO-UWVJOHFNSA-N 0 0 442.107 4.346 40 30 IIEBRN Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1 ZINC000409267990 557039809 /nfs/dbraw/zinc/03/98/09/557039809.db2.gz XOLGGAFTOXPNEN-UWVJOHFNSA-N 0 0 442.107 4.346 40 30 IIEBRN Cc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc2n1CC(N)=O ZINC000409293033 557050047 /nfs/dbraw/zinc/05/00/47/557050047.db2.gz WKOYLUUPKHZMQK-UHFFFAOYSA-N 0 0 441.535 4.075 40 30 IIEBRN COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(OC)c1C ZINC000409293098 557050322 /nfs/dbraw/zinc/05/03/22/557050322.db2.gz GZXLMDWSXULCJE-UHFFFAOYSA-N 0 0 444.329 4.490 40 30 IIEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1 ZINC000409293497 557050327 /nfs/dbraw/zinc/05/03/27/557050327.db2.gz KMSIZGKEVMDXFF-KRWDZBQOSA-N 0 0 433.508 4.267 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 ZINC000409294836 557050819 /nfs/dbraw/zinc/05/08/19/557050819.db2.gz CCUSIQLQHDBWLQ-UHFFFAOYSA-N 0 0 445.273 4.045 40 30 IIEBRN COC(=O)COc1cc(Br)c(/C=C2\Sc3ccccc3C2=O)cc1OC ZINC000409312344 557057967 /nfs/dbraw/zinc/05/79/67/557057967.db2.gz KORKIADTUWYQSH-IUXPMGMMSA-N 0 0 435.295 4.339 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1 ZINC000409322694 557059798 /nfs/dbraw/zinc/05/97/98/557059798.db2.gz MTGJVAOBEKFEGA-UHFFFAOYSA-N 0 0 439.313 4.286 40 30 IIEBRN CSc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 ZINC000409378837 557094058 /nfs/dbraw/zinc/09/40/58/557094058.db2.gz SFLZJANZFGQBQN-LPYMAVHISA-N 0 0 449.370 4.159 40 30 IIEBRN CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409402396 557102545 /nfs/dbraw/zinc/10/25/45/557102545.db2.gz HQWQTIKWELTGBW-GOSISDBHSA-N 0 0 441.487 4.276 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)cc1)S(C)(=O)=O ZINC000223054098 557151517 /nfs/dbraw/zinc/15/15/17/557151517.db2.gz KOKMDRLCJUPRPA-QHCPKHFHSA-N 0 0 426.582 4.399 40 30 IIEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H]([C@H]3CC=C(CCC=C(C)C)C[C@H]3C)N2N1 ZINC000588225534 557152362 /nfs/dbraw/zinc/15/23/62/557152362.db2.gz STOHOMTWMVJZFT-WWEVIYMKSA-N 0 0 448.636 4.095 40 30 IIEBRN C=CCSC1=NN2[C@H](c3cc(Cl)c(OC)c(OC)c3)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229187 557155671 /nfs/dbraw/zinc/15/56/71/557155671.db2.gz KXDTUTQHDQFZOI-IEBWSBKVSA-N 0 0 444.944 4.145 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 ZINC000220718568 557267627 /nfs/dbraw/zinc/26/76/27/557267627.db2.gz WBOYDWFSJKYHAU-LJQANCHMSA-N 0 0 436.961 4.397 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101316661 557290482 /nfs/dbraw/zinc/29/04/82/557290482.db2.gz TVXNXQDFMMGVSU-WNJSPFFUSA-N 0 0 442.606 4.044 40 30 IIEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317059 557290709 /nfs/dbraw/zinc/29/07/09/557290709.db2.gz WPHLRTJATSKALP-DHDMKROQSA-N 0 0 448.654 4.383 40 30 IIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1cccc(C)c1 ZINC000102962462 557310980 /nfs/dbraw/zinc/31/09/80/557310980.db2.gz OMZVIAVFGZEJFF-LRVSTDGRSA-N 0 0 439.537 4.159 40 30 IIEBRN CCCCCCCCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CCCCCCCC ZINC000103013221 557311798 /nfs/dbraw/zinc/31/17/98/557311798.db2.gz BTCYRIJTSVAVGE-UHFFFAOYSA-N 0 0 437.668 4.283 40 30 IIEBRN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)CC2)cc1 ZINC000014273556 557332343 /nfs/dbraw/zinc/33/23/43/557332343.db2.gz BOLHPVWTKUVXBJ-UHFFFAOYSA-N 0 0 442.494 4.221 40 30 IIEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)s1 ZINC000223890235 557385096 /nfs/dbraw/zinc/38/50/96/557385096.db2.gz GCEVYYSIQOPCDJ-UHFFFAOYSA-N 0 0 446.579 4.178 40 30 IIEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OC ZINC000013914062 557395897 /nfs/dbraw/zinc/39/58/97/557395897.db2.gz ZSSNTZOHLMPJCG-ZROIWOOFSA-N 0 0 449.244 4.043 40 30 IIEBRN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@H]3O[C@]32C1 ZINC000118936535 557407867 /nfs/dbraw/zinc/40/78/67/557407867.db2.gz RSUAVPFYNLFGOC-IWUUCVMRSA-N 0 0 432.557 4.140 40 30 IIEBRN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1OC ZINC000014117871 557420622 /nfs/dbraw/zinc/42/06/22/557420622.db2.gz OMNKPMCWECCZEN-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000138623235 557459891 /nfs/dbraw/zinc/45/98/91/557459891.db2.gz QIWZBLACHHEIOT-KIOZCILKSA-N 0 0 445.943 4.295 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 ZINC000020059120 557515003 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4.353 40 30 IIEBRN COc1cccc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)c1OC(C)C ZINC000409008869 556919450 /nfs/dbraw/zinc/91/94/50/556919450.db2.gz NWHOBCJJJJXRGB-ZSJQBNEXSA-N 0 0 426.494 4.445 40 30 IIEBRN C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br ZINC000409020763 556922131 /nfs/dbraw/zinc/92/21/31/556922131.db2.gz SYAFRYDVEVIZDB-GZTJUZNOSA-N 0 0 431.261 4.246 40 30 IIEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)c1 ZINC000409053006 556931329 /nfs/dbraw/zinc/93/13/29/556931329.db2.gz GDGDJHGUDCFANC-ZHZULCJRSA-N 0 0 435.476 4.146 40 30 IIEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1F ZINC000409064767 556941122 /nfs/dbraw/zinc/94/11/22/556941122.db2.gz FZQCLFOWPDXTDD-UHFFFAOYSA-N 0 0 428.456 4.261 40 30 IIEBRN C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC ZINC000409124281 556964097 /nfs/dbraw/zinc/96/40/97/556964097.db2.gz APEOPPOJDLYAAP-ATVHPVEESA-N 0 0 428.897 4.314 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3OC)c3ccccc23)C1=O ZINC000409137517 556970155 /nfs/dbraw/zinc/97/01/55/556970155.db2.gz WWAYLZYPEJDFGO-JCMHNJIXSA-N 0 0 432.501 4.398 40 30 IIEBRN COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000409183777 556990404 /nfs/dbraw/zinc/99/04/04/556990404.db2.gz URECMNATHSOAFF-QQNJPBSNSA-N 0 0 443.886 4.098 40 30 IIEBRN CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OCC ZINC000020195818 556996812 /nfs/dbraw/zinc/99/68/12/556996812.db2.gz PRHFRBOVYFGVKD-YDZHTSKRSA-N 0 0 437.334 4.387 40 30 IIEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)cc1OC ZINC000020196420 556997186 /nfs/dbraw/zinc/99/71/86/556997186.db2.gz IQYJJABBJUSJSC-LQKURTRISA-N 0 0 431.492 4.287 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1OCC ZINC000409210416 557004867 /nfs/dbraw/zinc/00/48/67/557004867.db2.gz JRUWRSPDCJHWEN-HKWRFOASSA-N 0 0 444.553 4.089 40 30 IIEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC ZINC000409230096 557022014 /nfs/dbraw/zinc/02/20/14/557022014.db2.gz BKJRRHASEUBSDF-RVDMUPIBSA-N 0 0 442.331 4.095 40 30 IIEBRN COc1ccccc1Oc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409246855 557028655 /nfs/dbraw/zinc/02/86/55/557028655.db2.gz FJATUXNNCDAJDY-OVVQPSECSA-N 0 0 446.503 4.476 40 30 IIEBRN O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccccc1 ZINC000409268260 557039845 /nfs/dbraw/zinc/03/98/45/557039845.db2.gz YQRQDSODBWVVSM-LSCVHKIXSA-N 0 0 428.080 4.037 40 30 IIEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O ZINC000409277699 557042096 /nfs/dbraw/zinc/04/20/96/557042096.db2.gz CISRJIAZYQFVSQ-UHFFFAOYSA-N 0 0 442.313 4.182 40 30 IIEBRN Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409278436 557044853 /nfs/dbraw/zinc/04/48/53/557044853.db2.gz FIRAARIGZTXKCD-UHFFFAOYSA-N 0 0 443.320 4.397 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 ZINC000409280688 557046421 /nfs/dbraw/zinc/04/64/21/557046421.db2.gz BXSRSLINAQQTEQ-UHFFFAOYSA-N 0 0 425.330 4.204 40 30 IIEBRN Cc1cc2c(cc1C=Nn1c(=O)c3cc(Br)ccc3nc1C(C)(C)C)OCO2 ZINC000409293462 557050438 /nfs/dbraw/zinc/05/04/38/557050438.db2.gz 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ZINC000409329058 557063424 /nfs/dbraw/zinc/06/34/24/557063424.db2.gz CMSDCJQZKICUOF-KRWDZBQOSA-N 0 0 449.580 4.248 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409335916 557072556 /nfs/dbraw/zinc/07/25/56/557072556.db2.gz ZQZJWBPYEIJBCX-GOSISDBHSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)c1 ZINC000409339468 557074612 /nfs/dbraw/zinc/07/46/12/557074612.db2.gz ILZYVWUOSSPZJC-MHWRWJLKSA-N 0 0 448.422 4.344 40 30 IIEBRN C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CCC)C2=O)cc1OCC ZINC000409349743 557077824 /nfs/dbraw/zinc/07/78/24/557077824.db2.gz WAYFPFHBSGRZGX-RVDMUPIBSA-N 0 0 440.384 4.471 40 30 IIEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000409352136 557079597 /nfs/dbraw/zinc/07/95/97/557079597.db2.gz WJSJKULFTNTZFQ-UHFFFAOYSA-N 0 0 433.471 4.167 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1cccc(F)c1 ZINC000409361308 557082327 /nfs/dbraw/zinc/08/23/27/557082327.db2.gz RRWNLVHIXXZAHT-UHFFFAOYSA-N 0 0 433.439 4.101 40 30 IIEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000409363880 557083381 /nfs/dbraw/zinc/08/33/81/557083381.db2.gz VOUYQPVYOGNJJE-UHFFFAOYSA-N 0 0 435.867 4.225 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccccc1F ZINC000409357478 557084738 /nfs/dbraw/zinc/08/47/38/557084738.db2.gz JJZSAXAOGSMYRM-UHFFFAOYSA-N 0 0 433.439 4.101 40 30 IIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccccc1C(F)(F)F ZINC000409357603 557084761 /nfs/dbraw/zinc/08/47/61/557084761.db2.gz JLWMMWSDJVOGCQ-UHFFFAOYSA-N 0 0 426.398 4.411 40 30 IIEBRN COCCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccc(OC)cc1 ZINC000409374820 557090539 /nfs/dbraw/zinc/09/05/39/557090539.db2.gz ACKXZZGMSDSBPF-DRIWLZCMSA-N 0 0 446.532 4.424 40 30 IIEBRN CC(=O)/C(=N\Nc1ccccc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000100141626 557242572 /nfs/dbraw/zinc/24/25/72/557242572.db2.gz NCVWAROYRIDXIZ-KUXSYVBKSA-N 0 0 443.532 4.456 40 30 IIEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(Br)cc1 ZINC000100261362 557256172 /nfs/dbraw/zinc/25/61/72/557256172.db2.gz GIRPCKRVQFDFLG-GALDBLJUSA-N 0 0 436.306 4.178 40 30 IIEBRN CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000220702688 557308450 /nfs/dbraw/zinc/30/84/50/557308450.db2.gz ISKRYVBJAXZRFQ-SFHVURJKSA-N 0 0 440.352 4.243 40 30 IIEBRN N#CCCN(c1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 ZINC000104296774 557324217 /nfs/dbraw/zinc/32/42/17/557324217.db2.gz NZSJSGUZJLJPCH-ULJHMMPZSA-N 0 0 434.477 4.454 40 30 IIEBRN Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000222695136 557375177 /nfs/dbraw/zinc/37/51/77/557375177.db2.gz XAPPVSOLMJUGDI-UHFFFAOYSA-N 0 0 449.532 4.188 40 30 IIEBRN C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000013633118 557383921 /nfs/dbraw/zinc/38/39/21/557383921.db2.gz ZQOZSMGEEDNEFB-UHFFFAOYSA-N 0 0 435.311 4.462 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000223986400 557395642 /nfs/dbraw/zinc/39/56/42/557395642.db2.gz WKGJMKGFOMABON-UHFFFAOYSA-N 0 0 438.505 4.313 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000014133474 557422471 /nfs/dbraw/zinc/42/24/71/557422471.db2.gz BEWHDAWKTDRPEZ-UHFFFAOYSA-N 0 0 429.571 4.156 40 30 IIEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 ZINC000026116702 557447708 /nfs/dbraw/zinc/44/77/08/557447708.db2.gz GPZOAYLBBIDGSI-UHFFFAOYSA-N 0 0 446.594 4.400 40 30 IIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019905043 557510303 /nfs/dbraw/zinc/51/03/03/557510303.db2.gz BFNLOYFSXQNXSU-JOCHJYFZSA-N 0 0 433.464 4.210 40 30 IIEBRN N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000225996602 557799795 /nfs/dbraw/zinc/79/97/95/557799795.db2.gz ZLPWDFMWBYNJLJ-UHFFFAOYSA-N 0 0 445.544 4.071 40 30 IIEBRN COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 ZINC000059566439 557824044 /nfs/dbraw/zinc/82/40/44/557824044.db2.gz HOXZJYJWGIKXKP-SUOUMBACSA-N 0 0 444.491 4.371 40 30 IIEBRN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000059490090 557826352 /nfs/dbraw/zinc/82/63/52/557826352.db2.gz ROOFVSXDORQNSO-UHFFFAOYSA-N 0 0 439.471 4.384 40 30 IIEBRN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 ZINC000000892337 557858939 /nfs/dbraw/zinc/85/89/39/557858939.db2.gz WRMFCJVXJBOXQX-UHFFFAOYSA-N 0 0 445.544 4.247 40 30 IIEBRN N#Cc1cccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)c1 ZINC000015707259 560096749 /nfs/dbraw/zinc/09/67/49/560096749.db2.gz YRBQNQLYPFHTMH-FQEVSTJZSA-N 0 0 434.862 4.423 40 30 biogenic,in-vitro IIEBRN C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1)c1ccccc1 ZINC000222856980 568735707 /nfs/dbraw/zinc/73/57/07/568735707.db2.gz KMIFMQVUCHSQIN-GOSISDBHSA-N 0 0 433.533 4.169 40 30 IIEBRN Cc1cc(C(F)(F)F)nc(S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1C#N ZINC000100141750 568841661 /nfs/dbraw/zinc/84/16/61/568841661.db2.gz SRONBFYEBKWWNA-CYBMUJFWSA-N 0 0 425.819 4.358 40 30 IIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])c(C#N)cc2c1 ZINC000006134252 568844888 /nfs/dbraw/zinc/84/48/88/568844888.db2.gz LSBJUYJTTOOQHN-UHFFFAOYSA-N 0 0 438.465 4.153 40 30 IIEBRN O=S(=O)(N=C(Nc1ccc(O)c(Br)c1)c1ccccc1)c1ccccc1 ZINC000006133256 568844997 /nfs/dbraw/zinc/84/49/97/568844997.db2.gz JBISGLFKHFHSHZ-UHFFFAOYSA-N 0 0 431.311 4.402 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015656 568853187 /nfs/dbraw/zinc/85/31/87/568853187.db2.gz LTJHVKSKLHEWAZ-RUZDIDTESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCn1nc(C)c(-c2cc(C(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)[nH]n2)c1C ZINC000019578214 568854683 /nfs/dbraw/zinc/85/46/83/568854683.db2.gz HUJQARBRWRIDOC-XMMPIXPASA-N 0 0 449.555 4.364 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccccc2)S1(=O)=O ZINC000020063578 568855501 /nfs/dbraw/zinc/85/55/01/568855501.db2.gz SXPMNJGGBGLEPT-UHFFFAOYSA-N 0 0 444.556 4.141 40 30 IIEBRN C=CCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(C)(=O)=O ZINC000030849946 568865799 /nfs/dbraw/zinc/86/57/99/568865799.db2.gz FQMZISYZPGWNDF-DEOSSOPVSA-N 0 0 434.561 4.466 40 30 IIEBRN CCOC(=O)C(=NNc1ccccc1)C(C)N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000102946275 568891113 /nfs/dbraw/zinc/89/11/13/568891113.db2.gz CHONSYOZAGPDFE-SAJDQWKPSA-N 0 0 437.378 4.433 40 30 IIEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CCCC2)CC1 ZINC000257305454 568922112 /nfs/dbraw/zinc/92/21/12/568922112.db2.gz SQBGYZCPQJCPRG-UHFFFAOYSA-N 0 0 431.580 4.392 40 30 IIEBRN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 ZINC000036629152 569125127 /nfs/dbraw/zinc/12/51/27/569125127.db2.gz KVBQDUYUMTZVBK-FMIVXFBMSA-N 0 0 442.519 4.386 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000035242464 569248487 /nfs/dbraw/zinc/24/84/87/569248487.db2.gz NLMOXGPLAAUMAB-ROUUACIJSA-N 0 0 444.601 4.147 40 30 IIEBRN COc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)ccc1OCC#N ZINC000010130392 569261639 /nfs/dbraw/zinc/26/16/39/569261639.db2.gz PXJHNMRUXFVQRN-BOPFTXTBSA-N 0 0 444.310 4.252 40 30 IIEBRN CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000110284340 569262554 /nfs/dbraw/zinc/26/25/54/569262554.db2.gz BUZGDMOEEFROFP-UHFFFAOYSA-N 0 0 438.977 4.392 40 30 IIEBRN N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 ZINC000409019355 569286822 /nfs/dbraw/zinc/28/68/22/569286822.db2.gz RELRJCVHINUNLP-NDENLUEZSA-N 0 0 429.457 4.493 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCC)c(C)c1 ZINC000261363060 569315605 /nfs/dbraw/zinc/31/56/05/569315605.db2.gz FSLMKCKSZLOHLQ-QHCPKHFHSA-O 0 0 449.556 4.035 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(F)cccc1Cl ZINC000261363207 569315659 /nfs/dbraw/zinc/31/56/59/569315659.db2.gz GLBNAJXHMMVAMF-FQEVSTJZSA-O 0 0 443.911 4.121 40 30 IIEBRN Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)c1 ZINC000225939108 569409788 /nfs/dbraw/zinc/40/97/88/569409788.db2.gz XMQDJTNLEAPQKF-UHFFFAOYSA-N 0 0 447.560 4.047 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218667392 569459043 /nfs/dbraw/zinc/45/90/43/569459043.db2.gz GXZVGRWITQNYCC-JQVVWYNYSA-N 0 0 449.956 4.051 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218667914 569459118 /nfs/dbraw/zinc/45/91/18/569459118.db2.gz XAYKCJONAIAFOJ-KNKQGSTJSA-N 0 0 449.956 4.051 40 30 IIEBRN Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1C ZINC000013503495 132347290 /nfs/dbraw/zinc/34/72/90/132347290.db2.gz HQGJMRMSWNNXCN-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN C/C(=N\OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1)c1ccccc1 ZINC000095101286 518471408 /nfs/dbraw/zinc/47/14/08/518471408.db2.gz AHDZDLIOKBNXAR-STBIYBPSSA-N 0 0 425.496 4.080 40 30 IIEBRN C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1 ZINC000013505939 518735197 /nfs/dbraw/zinc/73/51/97/518735197.db2.gz XJWUVFXCOAMALH-XMMPIXPASA-N 0 0 434.561 4.372 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015516 518862491 /nfs/dbraw/zinc/86/24/91/518862491.db2.gz LBQWCUBQVHPNBT-RUZDIDTESA-N 0 0 431.580 4.344 40 30 IIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000020633289 518974155 /nfs/dbraw/zinc/97/41/55/518974155.db2.gz UPGIVRHHISDWDU-JOCHJYFZSA-N 0 0 435.480 4.080 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 ZINC000220435349 519040059 /nfs/dbraw/zinc/04/00/59/519040059.db2.gz LLQGIIJXXHOLCV-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000014091822 519192477 /nfs/dbraw/zinc/19/24/77/519192477.db2.gz AXMPGGKPTVQTEW-UHFFFAOYSA-N 0 0 428.945 4.448 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cnn(CC)c1 ZINC000036631355 519220930 /nfs/dbraw/zinc/22/09/30/519220930.db2.gz XMJSAEHBVHCQFU-UHFFFAOYSA-N 0 0 436.463 4.097 40 30 IIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cc2ccccc2o1 ZINC000012496875 520785968 /nfs/dbraw/zinc/78/59/68/520785968.db2.gz ZZMKGAJVVHKAFO-KGENOOAVSA-N 0 0 430.486 4.208 40 30 IIEBRN CCOc1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000101451299 520861315 /nfs/dbraw/zinc/86/13/15/520861315.db2.gz RCPKMMQZTDXMJK-XGHAMVSDSA-N 0 0 426.494 4.308 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000012478153 522171218 /nfs/dbraw/zinc/17/12/18/522171218.db2.gz JOMAEHBZUXNYRX-FLJYMZLQSA-N 0 0 448.556 4.159 40 30 IIEBRN COC(=O)c1ccccc1/N=C/c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 ZINC000017215667 522256751 /nfs/dbraw/zinc/25/67/51/522256751.db2.gz DDZICDSETJMYBB-NLRVBDNBSA-N 0 0 447.516 4.333 40 30 IIEBRN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000012467955 522820511 /nfs/dbraw/zinc/82/05/11/522820511.db2.gz LFUUBHKMKKJUCU-NKVSQWTQSA-N 0 0 439.324 4.449 40 30 IIEBRN COc1ccc(CN/N=C/c2cc(Br)c(OC(C)C)c(OC)c2)cc1OC ZINC000020196453 524016801 /nfs/dbraw/zinc/01/68/01/524016801.db2.gz ZZWDRJSOMJXMMM-FSJBWODESA-N 0 0 437.334 4.386 40 30 IIEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC ZINC000006443200 524109548 /nfs/dbraw/zinc/10/95/48/524109548.db2.gz ONRLMHHSKRJDHN-QKFKETGDSA-N 0 0 447.535 4.260 40 30 IIEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC3CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1 ZINC000012573437 524691476 /nfs/dbraw/zinc/69/14/76/524691476.db2.gz XQJPKWWCJDLHFB-WVCJAJDESA-N 0 0 432.502 4.382 40 30 IIEBRN COc1ccc([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000013567874 525403460 /nfs/dbraw/zinc/40/34/60/525403460.db2.gz NYHYBBONOGETIW-QGZVFWFLSA-N 0 0 425.456 4.379 40 30 IIEBRN Cc1ccc(S(=O)(=O)N/N=C(/CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000008642323 525514471 /nfs/dbraw/zinc/51/44/71/525514471.db2.gz JSYSROOJROVYSN-DQRAZIAOSA-N 0 0 441.534 4.378 40 30 IIEBRN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000026532882 526026843 /nfs/dbraw/zinc/02/68/43/526026843.db2.gz LCSQJAYCBZLKLY-QHCPKHFHSA-N 0 0 445.494 4.374 40 30 IIEBRN O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N\NC(=S)Nc3ccccc3)c2)cc1 ZINC000035409448 527372343 /nfs/dbraw/zinc/37/23/43/527372343.db2.gz QQDMDMHWLABZBR-KQWNVCNZSA-N 0 0 436.493 4.373 40 30 IIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000001121289 555637906 /nfs/dbraw/zinc/63/79/06/555637906.db2.gz YYTLTLVUENNVMP-XDCJIHQESA-N 0 0 433.504 4.016 40 30 IIEBRN NC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000408529307 555722637 /nfs/dbraw/zinc/72/26/37/555722637.db2.gz HFBIEGATPRCEBD-BNUIPMERSA-N 0 0 429.501 4.359 40 30 IIEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cccc1OC ZINC000408533363 555746610 /nfs/dbraw/zinc/74/66/10/555746610.db2.gz QKRGYIVKQLEJHK-PDGQHHTCSA-N 0 0 442.468 4.074 40 30 IIEBRN C=CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408586947 555939808 /nfs/dbraw/zinc/93/98/08/555939808.db2.gz DEUWVOQVXVEWDT-VURQOGQZSA-N 0 0 434.495 4.478 40 30 IIEBRN COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408593095 555954466 /nfs/dbraw/zinc/95/44/66/555954466.db2.gz OZQPHHCDIUGGQI-AFUMVMLFSA-N 0 0 449.463 4.480 40 30 IIEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 ZINC000408694451 556096555 /nfs/dbraw/zinc/09/65/55/556096555.db2.gz HLLLMFNOTNITDL-UHFFFAOYSA-N 0 0 438.505 4.313 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000408702958 556107118 /nfs/dbraw/zinc/10/71/18/556107118.db2.gz WSSORUAHHJYBJZ-GOSISDBHSA-N 0 0 430.482 4.050 40 30 IIEBRN COc1ccc(C(=O)O/N=C(/Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000408722099 556148463 /nfs/dbraw/zinc/14/84/63/556148463.db2.gz DOEMCUDKLPDJRZ-NMWGTECJSA-N 0 0 435.392 4.315 40 30 IIEBRN CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(I)c1OC ZINC000408728415 556164610 /nfs/dbraw/zinc/16/46/10/556164610.db2.gz LUKWKRORGZLBLZ-VXLYETTFSA-N 0 0 436.253 4.021 40 30 IIEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000408751689 556235363 /nfs/dbraw/zinc/23/53/63/556235363.db2.gz AASWBVGBTSQRLH-VGOFMYFVSA-N 0 0 449.242 4.157 40 30 IIEBRN COc1cccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1 ZINC000408751994 556235403 /nfs/dbraw/zinc/23/54/03/556235403.db2.gz DLRMHMOQTJAMJI-OVCLIPMQSA-N 0 0 434.271 4.258 40 30 IIEBRN C[C@@H]1C/C(=N/O)[C@@H](C)CN1Cc1nnc(SC(=O)c2ccccc2)n1-c1ccccc1 ZINC000014944627 556459427 /nfs/dbraw/zinc/45/94/27/556459427.db2.gz VATANKJRNTVBNT-NIQCQZRNSA-N 0 0 435.553 4.260 40 30 IIEBRN N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000030850262 556508657 /nfs/dbraw/zinc/50/86/57/556508657.db2.gz PRAJJMANPIFIJY-UHFFFAOYSA-N 0 0 425.897 4.459 40 30 IIEBRN C/C(=N\OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCCO2 ZINC000013527879 556512735 /nfs/dbraw/zinc/51/27/35/556512735.db2.gz MZBWMSLQFHKEMO-OVVQPSECSA-N 0 0 432.476 4.416 40 30 IIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 ZINC000031729051 556525687 /nfs/dbraw/zinc/52/56/87/556525687.db2.gz IJFPGJOPQNSNAE-XKZIYDEJSA-N 0 0 436.380 4.177 40 30 IIEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504280 556538685 /nfs/dbraw/zinc/53/86/85/556538685.db2.gz GAYWLPQRQFZFML-SFEJASTKSA-N 0 0 444.578 4.271 40 30 IIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000033936417 556569983 /nfs/dbraw/zinc/56/99/83/556569983.db2.gz MJDRNAFGILWDRT-XDCJIHQESA-N 0 0 433.504 4.016 40 30 IIEBRN C=CCN(c1ccc(C(=O)NCc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224371404 556622263 /nfs/dbraw/zinc/62/22/63/556622263.db2.gz JGXDVIOKDSIHNA-UHFFFAOYSA-N 0 0 436.533 4.007 40 30 IIEBRN Cc1ccc(C(=O)Oc2cccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)c2)cc1 ZINC000016779152 556640984 /nfs/dbraw/zinc/64/09/84/556640984.db2.gz GGLBIZRZQGVGHC-QFIPXVFZSA-N 0 0 428.492 4.464 40 30 IIEBRN Cc1sc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c(C#N)c1C ZINC000013509489 556666761 /nfs/dbraw/zinc/66/67/61/556666761.db2.gz AXLWMVLZNIQJDQ-UHFFFAOYSA-N 0 0 436.518 4.159 40 30 IIEBRN N#CCCN(c1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 ZINC000017885355 556680177 /nfs/dbraw/zinc/68/01/77/556680177.db2.gz NZSJSGUZJLJPCH-JJIBRWJFSA-N 0 0 434.477 4.454 40 30 IIEBRN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170411959 556692514 /nfs/dbraw/zinc/69/25/14/556692514.db2.gz FMCMPQAOCRHTEC-QFIPXVFZSA-N 0 0 439.508 4.097 40 30 IIEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OC ZINC000408790989 556857092 /nfs/dbraw/zinc/85/70/92/556857092.db2.gz UZXIEEREAIWIMP-OBVMJLIASA-N 0 0 438.549 4.129 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 ZINC000408813968 556865039 /nfs/dbraw/zinc/86/50/39/556865039.db2.gz FLTARBQPNZCBAQ-NVNXTCNLSA-N 0 0 435.299 4.064 40 30 IIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Br)c1 ZINC000408847113 556869150 /nfs/dbraw/zinc/86/91/50/556869150.db2.gz ZPTCZYCQDFQYLD-SFHVURJKSA-N 0 0 440.293 4.286 40 30 IIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1 ZINC000408862836 556872687 /nfs/dbraw/zinc/87/26/87/556872687.db2.gz ICZZTTLHVUDWTF-ZDLGFXPLSA-N 0 0 429.885 4.151 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)NC1=S ZINC000408901806 556882849 /nfs/dbraw/zinc/88/28/49/556882849.db2.gz CQMJJTMMMPVCTL-LDADJPATSA-N 0 0 435.936 4.156 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C(=O)NC1=S ZINC000408903209 556885849 /nfs/dbraw/zinc/88/58/49/556885849.db2.gz VRANKMPAKYURPQ-RVDMUPIBSA-N 0 0 447.343 4.385 40 30 IIEBRN COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)Nc1ccccc1 ZINC000408931377 556894710 /nfs/dbraw/zinc/89/47/10/556894710.db2.gz KVVADKGEHHIZHK-OVVQPSECSA-N 0 0 445.519 4.300 40 30 IIEBRN Cc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(Br)c1 ZINC000408960822 556899549 /nfs/dbraw/zinc/89/95/49/556899549.db2.gz JDFVIRWOCCXVJW-CFRMEGHHSA-N 0 0 440.341 4.322 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)ccc2O)C1=O ZINC000409007802 556916755 /nfs/dbraw/zinc/91/67/55/556916755.db2.gz RSMUKQRRUFZOCC-BOPFTXTBSA-N 0 0 443.908 4.216 40 30 IIEBRN C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1I ZINC000409016867 556921712 /nfs/dbraw/zinc/92/17/12/556921712.db2.gz UAJANRJUYCUIEE-KBVGCWLLSA-N 0 0 441.290 4.138 40 30 IIEBRN C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1 ZINC000409054712 556938333 /nfs/dbraw/zinc/93/83/33/556938333.db2.gz VXDSSASCRUZNCA-CYVLTUHYSA-N 0 0 435.501 4.113 40 30 IIEBRN CC1=NOC(=O)/C1=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000409082442 556947871 /nfs/dbraw/zinc/94/78/71/556947871.db2.gz QACQNJSPBTXFCJ-AUWJEWJLSA-N 0 0 426.277 4.386 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O ZINC000409085187 556948486 /nfs/dbraw/zinc/94/84/86/556948486.db2.gz WTGXPMZCFABCCE-PDGQHHTCSA-N 0 0 447.553 4.078 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O ZINC000409100138 556954929 /nfs/dbraw/zinc/95/49/29/556954929.db2.gz SRAALFRXTRUMNY-CPNJWEJPSA-N 0 0 438.505 4.243 40 30 IIEBRN C#CCOc1ccc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OCC ZINC000409112800 556958076 /nfs/dbraw/zinc/95/80/76/556958076.db2.gz LNSPODBXDOWFJV-JOCHJYFZSA-N 0 0 447.487 4.163 40 30 IIEBRN C#CCOc1ccc([C@@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OCC ZINC000409112802 556958085 /nfs/dbraw/zinc/95/80/85/556958085.db2.gz LNSPODBXDOWFJV-QFIPXVFZSA-N 0 0 447.487 4.163 40 30 IIEBRN CCOC(=O)COc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409106271 556958972 /nfs/dbraw/zinc/95/89/72/556958972.db2.gz QTLOIAVBHIOLQV-LIMNOBDPSA-N 0 0 446.223 4.251 40 30 IIEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O ZINC000409134077 556968633 /nfs/dbraw/zinc/96/86/33/556968633.db2.gz OQIOWTWFCKJJCD-GZTJUZNOSA-N 0 0 443.297 4.115 40 30 IIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c2cccc3CC)C1=O ZINC000409138174 556970742 /nfs/dbraw/zinc/97/07/42/556970742.db2.gz ZGKYBBJUGLQRFO-XESZTULISA-N 0 0 449.576 4.274 40 30 IIEBRN C=CCOc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 ZINC000222667446 556978614 /nfs/dbraw/zinc/97/86/14/556978614.db2.gz QAVUHEZPLLBRNB-UHFFFAOYSA-N 0 0 436.961 4.398 40 30 IIEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC ZINC000409228530 557015348 /nfs/dbraw/zinc/01/53/48/557015348.db2.gz BFSURLHHNLXKKI-PXLXIMEGSA-N 0 0 430.504 4.227 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 ZINC000409283696 557048606 /nfs/dbraw/zinc/04/86/06/557048606.db2.gz SMZSXDDNKUXHCR-UHFFFAOYSA-N 0 0 434.297 4.082 40 30 IIEBRN Cc1cc2c(cc1C=Nn1c(=O)c3cc(Br)ccc3nc1C(C)C)OCO2 ZINC000409292763 557050063 /nfs/dbraw/zinc/05/00/63/557050063.db2.gz VFARANSPSOIAAA-UHFFFAOYSA-N 0 0 428.286 4.202 40 30 IIEBRN CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OCC)c1 ZINC000409294235 557050703 /nfs/dbraw/zinc/05/07/03/557050703.db2.gz AOHAGPRSIZKDRE-UHFFFAOYSA-N 0 0 430.302 4.147 40 30 IIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C ZINC000409286764 557051007 /nfs/dbraw/zinc/05/10/07/557051007.db2.gz ZUFVMPARTNBNAR-UHFFFAOYSA-N 0 0 443.345 4.203 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 ZINC000409287616 557051503 /nfs/dbraw/zinc/05/15/03/557051503.db2.gz XFFFPOAPLHARID-UHFFFAOYSA-N 0 0 448.704 4.182 40 30 IIEBRN Cc1cc(N2CCOCC2)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409290842 557052723 /nfs/dbraw/zinc/05/27/23/557052723.db2.gz NKMXSAHGTRCJDS-UHFFFAOYSA-N 0 0 430.552 4.471 40 30 IIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)o1 ZINC000409312131 557057954 /nfs/dbraw/zinc/05/79/54/557057954.db2.gz DAHYLZJVZZVDRA-UHFFFAOYSA-N 0 0 431.334 4.433 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409320304 557059048 /nfs/dbraw/zinc/05/90/48/557059048.db2.gz ARDBTGFZRGDSSE-CQSZACIVSA-N 0 0 439.313 4.457 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O ZINC000409322230 557059752 /nfs/dbraw/zinc/05/97/52/557059752.db2.gz JJKXQMWPSXBYQC-LBPRGKRZSA-N 0 0 430.302 4.269 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1 ZINC000409319039 557061364 /nfs/dbraw/zinc/06/13/64/557061364.db2.gz ZJOCUQZMFRQCEI-UHFFFAOYSA-N 0 0 442.313 4.309 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000409334319 557066843 /nfs/dbraw/zinc/06/68/43/557066843.db2.gz XBVOKJHGBHAMIG-UHFFFAOYSA-N 0 0 449.580 4.248 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccc(F)cc1 ZINC000409341161 557068717 /nfs/dbraw/zinc/06/87/17/557068717.db2.gz CYLXWWZSEOOFAV-UHFFFAOYSA-N 0 0 433.439 4.101 40 30 IIEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000409344487 557071566 /nfs/dbraw/zinc/07/15/66/557071566.db2.gz JNFMSTQCVXQWMI-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1 ZINC000409345000 557072230 /nfs/dbraw/zinc/07/22/30/557072230.db2.gz JYDUUFYFTXQQPQ-UHFFFAOYSA-N 0 0 428.217 4.146 40 30 IIEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409370537 557089342 /nfs/dbraw/zinc/08/93/42/557089342.db2.gz SPBXBYWTSBYXTB-QFEZKATASA-N 0 0 449.463 4.480 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Cl)c(O)c(OCC)c1 ZINC000261361595 557125793 /nfs/dbraw/zinc/12/57/93/557125793.db2.gz AFYLBUVVMOVQTO-IBGZPJMESA-O 0 0 443.936 4.145 40 30 IIEBRN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002729886 557129917 /nfs/dbraw/zinc/12/99/17/557129917.db2.gz RFSQVBXPOYVFEH-LJQANCHMSA-N 0 0 443.956 4.256 40 30 IIEBRN COc1ccc(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000100057916 557239165 /nfs/dbraw/zinc/23/91/65/557239165.db2.gz UDJSZKQBWLGJJR-HURLIOHXSA-N 0 0 446.454 4.500 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000260565323 557285994 /nfs/dbraw/zinc/28/59/94/557285994.db2.gz LSZNIFISSCEKBS-FQEVSTJZSA-N 0 0 426.582 4.244 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302387 557286577 /nfs/dbraw/zinc/28/65/77/557286577.db2.gz ASNVFKUEYSOKDM-QPBJCBRQSA-N 0 0 442.606 4.044 40 30 IIEBRN CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@@H]1O ZINC000101686431 557295098 /nfs/dbraw/zinc/29/50/98/557295098.db2.gz HVUMOYIDDBPOLL-SGKWCMOWSA-N 0 0 430.626 4.273 40 30 IIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000014091819 557301546 /nfs/dbraw/zinc/30/15/46/557301546.db2.gz BTZYTQVXEXYBDO-UHFFFAOYSA-N 0 0 428.945 4.448 40 30 IIEBRN CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000220694363 557307749 /nfs/dbraw/zinc/30/77/49/557307749.db2.gz AQYGFOUTFUYOTR-SFHVURJKSA-N 0 0 440.352 4.243 40 30 IIEBRN CCCCCCCCOC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCCCC ZINC000104036933 557319582 /nfs/dbraw/zinc/31/95/82/557319582.db2.gz GXMSCSVUHKUYLI-GOSISDBHSA-N 0 0 434.526 4.402 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N/c1ccccc1 ZINC000104300110 557324528 /nfs/dbraw/zinc/32/45/28/557324528.db2.gz YVTMKYJETDMEKV-KWZOLKRCSA-N 0 0 429.501 4.270 40 30 IIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000013845739 557391366 /nfs/dbraw/zinc/39/13/66/557391366.db2.gz WXNVVJRKGDKCKH-QGZVFWFLSA-N 0 0 438.553 4.021 40 30 IIEBRN C=CCOc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 ZINC000224075213 557399964 /nfs/dbraw/zinc/39/99/64/557399964.db2.gz OFLHMXUAYJWEHT-UHFFFAOYSA-N 0 0 436.533 4.324 40 30 IIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC ZINC000014087963 557419193 /nfs/dbraw/zinc/41/91/93/557419193.db2.gz HLTVNHCUSGZUQI-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014126816 557421161 /nfs/dbraw/zinc/42/11/61/557421161.db2.gz IZPXQGUQHWHWFZ-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014133440 557422463 /nfs/dbraw/zinc/42/24/63/557422463.db2.gz WIIUIPWTIZCZTD-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)c2c1 ZINC000015920346 557466689 /nfs/dbraw/zinc/46/66/89/557466689.db2.gz GEPGHBFQTCKFEP-OAQYLSRUSA-N 0 0 432.432 4.184 40 30 IIEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccc(N(C)C)cc2)nc1 ZINC000019624753 557506641 /nfs/dbraw/zinc/50/66/41/557506641.db2.gz ZWWGPVHKYKFHGN-GYCJOSAFSA-N 0 0 430.552 4.309 40 30 IIEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC ZINC000020059107 557515057 /nfs/dbraw/zinc/51/50/57/557515057.db2.gz RMMXHLONTJJVIG-IQMFZBJNSA-N 0 0 447.535 4.260 40 30 IIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000059566461 557824009 /nfs/dbraw/zinc/82/40/09/557824009.db2.gz JDTHAVACODIIKC-MQHZAWOVSA-N 0 0 430.464 4.068 40 30 IIEBRN CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000059484737 557825420 /nfs/dbraw/zinc/82/54/20/557825420.db2.gz DIRCJRKOSQICDO-YDZHTSKRSA-N 0 0 444.329 4.405 40 30 IIEBRN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000003925830 557853573 /nfs/dbraw/zinc/85/35/73/557853573.db2.gz GKTGBSHVNAVDCL-VCAADEISSA-N 0 0 428.569 4.171 40 30 in-vitro IIEBRN COc1cc(-c2ccc3c(c2)C2(CN3C(=O)c3ccccc3C#N)CCOCC2)ccn1 ZINC000585105828 557860732 /nfs/dbraw/zinc/86/07/32/557860732.db2.gz RFBUNOKBOFPSOG-UHFFFAOYSA-N 0 0 425.488 4.337 40 30 IIEBRN C=CCSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccc(Br)cc1-2 ZINC000002470563 568835688 /nfs/dbraw/zinc/83/56/88/568835688.db2.gz AQPPKRKTWCDWJB-INIZCTEOSA-N 0 0 428.315 4.477 40 30 IIEBRN C=CCN1CCN(C(=O)CC2CCCC2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O ZINC000019015654 568852817 /nfs/dbraw/zinc/85/28/17/568852817.db2.gz ISJBCQRMVYPPTQ-DEOSSOPVSA-N 0 0 431.580 4.344 40 30 IIEBRN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCS/C1=N\c1ccccc1Cl ZINC000102905743 568890129 /nfs/dbraw/zinc/89/01/29/568890129.db2.gz YUXLDSUYVWQDAU-DAFNUICNSA-N 0 0 428.945 4.103 40 30 IIEBRN COc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1 ZINC000102933592 568890802 /nfs/dbraw/zinc/89/08/02/568890802.db2.gz HTRLUMLQWYGBGS-FYJGNVAPSA-N 0 0 437.905 4.182 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(C)cc1 ZINC000033654395 569245367 /nfs/dbraw/zinc/24/53/67/569245367.db2.gz OZILDIOVRQVDII-UHFFFAOYSA-N 0 0 438.553 4.012 40 30 IIEBRN C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OCC ZINC000107583724 569262282 /nfs/dbraw/zinc/26/22/82/569262282.db2.gz DUXDGDZZFWSQNI-QRVIBDJDSA-N 0 0 445.313 4.157 40 30 IIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1 ZINC000108252451 569262535 /nfs/dbraw/zinc/26/25/35/569262535.db2.gz XAJZVRXPVQLJCM-SSDVNMTOSA-N 0 0 436.921 4.044 40 30 IIEBRN Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1 ZINC000408580460 569286211 /nfs/dbraw/zinc/28/62/11/569286211.db2.gz BVXRYDKOWVVKSY-UHFFFAOYSA-N 0 0 435.578 4.104 40 30 IIEBRN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSC1=N[C@H]2C=CC=C[C@@H]2N1 ZINC000008781255 569290659 /nfs/dbraw/zinc/29/06/59/569290659.db2.gz OQLDQWYNVUEHJE-NMGFGJDYSA-N 0 0 449.605 4.071 40 30 IIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218668041 569459124 /nfs/dbraw/zinc/45/91/24/569459124.db2.gz XAYKCJONAIAFOJ-JQVVWYNYSA-N 0 0 449.956 4.051 40 30 IIEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000032124922 569460303 /nfs/dbraw/zinc/46/03/03/569460303.db2.gz KBIPGDKPXMUJTH-CQSZACIVSA-N 0 0 441.509 4.474 40 30 IIEBRN COc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Br ZINC000408980276 569585128 /nfs/dbraw/zinc/58/51/28/569585128.db2.gz QFQQMUFJLIWTCA-UHFFFAOYSA-N 0 0 437.135 4.615 40 30 IIEBRN Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3nc(N4CCCC4)ncc3-c3cccnc3)C2)n1 ZINC000013566969 132350330 /nfs/dbraw/zinc/35/03/30/132350330.db2.gz PJFADIOADFNVAR-OAQYLSRUSA-N 0 0 439.567 4.406 40 30 IIEBRN C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224625048 518803577 /nfs/dbraw/zinc/80/35/77/518803577.db2.gz XRQXGHNKAUVYMM-UHFFFAOYSA-N 0 0 444.336 4.478 40 30 IIEBRN C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225067868 518805310 /nfs/dbraw/zinc/80/53/10/518805310.db2.gz UOQVWFFGXRDJEA-UHFFFAOYSA-N 0 0 441.505 4.025 40 30 IIEBRN C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccccc1 ZINC000035682622 518870303 /nfs/dbraw/zinc/87/03/03/518870303.db2.gz KUTZLGKEGPMEMQ-UHFFFAOYSA-N 0 0 429.343 4.394 40 30 IIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2cccc(Cl)c2)S1(=O)=O ZINC000020085765 518874241 /nfs/dbraw/zinc/87/42/41/518874241.db2.gz IKKALKFOHHKIIO-UHFFFAOYSA-N 0 0 448.928 4.063 40 30 IIEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 ZINC000223073410 518916351 /nfs/dbraw/zinc/91/63/51/518916351.db2.gz BNPWFNYNNHBOFA-RUZDIDTESA-N 0 0 428.532 4.008 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 ZINC000019861074 519039476 /nfs/dbraw/zinc/03/94/76/519039476.db2.gz GXPDOMLSXJAUBQ-GOSISDBHSA-N 0 0 448.972 4.085 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nnc1-n1nnc2ccccc21 ZINC000020468177 519214189 /nfs/dbraw/zinc/21/41/89/519214189.db2.gz AIIQSFWPUYAMKS-UHFFFAOYSA-N 0 0 447.568 4.226 40 30 IIEBRN CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@@H](O)C[C@@H]1O ZINC000043772348 519743057 /nfs/dbraw/zinc/74/30/57/519743057.db2.gz GKTGBSHVNAVDCL-DCIAGQPVSA-N 0 0 428.569 4.171 40 30 in-vitro IIEBRN CCOCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S/C1=N\c1ccccc1 ZINC000018030437 519910340 /nfs/dbraw/zinc/91/03/40/519910340.db2.gz IJZDQXBDYPKIBO-KEOPVFRESA-N 0 0 437.565 4.164 40 30 IIEBRN CCOc1c(Br)cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1OC ZINC000000959411 520593267 /nfs/dbraw/zinc/59/32/67/520593267.db2.gz DZIGKQMPLYFQRH-QGZVFWFLSA-N 0 0 447.333 4.106 40 30 IIEBRN CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)CCc1ccc2c(c1)OCCO2 ZINC000102854401 521449922 /nfs/dbraw/zinc/44/99/22/521449922.db2.gz UFCZEHSZPMSJIE-PGIRIEJUSA-N 0 0 426.538 4.441 40 30 IIEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl)OC ZINC000066088835 522531690 /nfs/dbraw/zinc/53/16/90/522531690.db2.gz OPZPYAGTOHTTNO-SFHVURJKSA-N 0 0 436.291 4.191 40 30 IIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3sc(C)c(C)c3C#N)nc2cc1OC ZINC000035288610 523055685 /nfs/dbraw/zinc/05/56/85/523055685.db2.gz PCCZESPAOLEEJM-UHFFFAOYSA-N 0 0 438.534 4.405 40 30 IIEBRN CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 ZINC000013424344 524081429 /nfs/dbraw/zinc/08/14/29/524081429.db2.gz KGFVWKDVKRLGES-VUDXFGETSA-N 0 0 435.471 4.016 40 30 IIEBRN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)C1 ZINC000036627872 524101420 /nfs/dbraw/zinc/10/14/20/524101420.db2.gz RVAKCSVGYZNTMF-KRWDZBQOSA-N 0 0 436.537 4.246 40 30 IIEBRN COc1ccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)cc1 ZINC000035313835 524544003 /nfs/dbraw/zinc/54/40/03/524544003.db2.gz SVJVEFFGSQOFRK-UHFFFAOYSA-N 0 0 429.524 4.476 40 30 IIEBRN COc1cccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 ZINC000035313834 526186088 /nfs/dbraw/zinc/18/60/88/526186088.db2.gz XIODXRIOTRPDLW-UHFFFAOYSA-N 0 0 429.524 4.476 40 30 IIEBRN Fc1c(F)c(-c2c(F)c(F)c(OC[C@@H]3CO3)c(F)c2F)c(F)c(F)c1OC[C@@H]1CO1 ZINC000001568923 555703462 /nfs/dbraw/zinc/70/34/62/555703462.db2.gz DQAMAHVRCZKTIO-WDSKDSINSA-N 0 0 442.258 4.022 40 30 IIEBRN Cc1ccc(S(=O)(=O)OCCCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001729610 555711187 /nfs/dbraw/zinc/71/11/87/555711187.db2.gz UKHINTOEWWXNAH-UHFFFAOYSA-N 0 0 440.583 4.365 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)SC1=S ZINC000408574819 555925409 /nfs/dbraw/zinc/92/54/09/555925409.db2.gz MWTPMAQUFNKYLW-PDGQHHTCSA-N 0 0 428.510 4.230 40 30 IIEBRN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 ZINC000408681596 556075529 /nfs/dbraw/zinc/07/55/29/556075529.db2.gz YJYRGCIFACUNJE-UHFFFAOYSA-N 0 0 446.594 4.013 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 ZINC000408701587 556104876 /nfs/dbraw/zinc/10/48/76/556104876.db2.gz AJDMAAWLNUWMJD-UHFFFAOYSA-N 0 0 444.553 4.077 40 30 IIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1OC ZINC000408710232 556117244 /nfs/dbraw/zinc/11/72/44/556117244.db2.gz UBXZXNMSVKSGTQ-UHFFFAOYSA-N 0 0 439.556 4.040 40 30 IIEBRN CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408729791 556162411 /nfs/dbraw/zinc/16/24/11/556162411.db2.gz DBPYZHYSTABRBI-JWWWYMHVSA-N 0 0 438.483 4.096 40 30 IIEBRN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1Cl)C1(/C=N/O)c3ccccc3C2c2ccccc21 ZINC000408731589 556187459 /nfs/dbraw/zinc/18/74/59/556187459.db2.gz NUNVTOGUQGYNJV-DZJIBCRWSA-N 0 0 428.875 4.351 40 30 IIEBRN COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c([N+](=O)[O-])cc1OC ZINC000408738846 556216358 /nfs/dbraw/zinc/21/63/58/556216358.db2.gz PCVMZVXVKSYMRZ-IUXPMGMMSA-N 0 0 433.873 4.465 40 30 IIEBRN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1Cl ZINC000408750482 556227773 /nfs/dbraw/zinc/22/77/73/556227773.db2.gz NSHBEDNJBMFBJS-RMORIDSASA-N 0 0 427.848 4.283 40 30 IIEBRN N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000015030145 556489123 /nfs/dbraw/zinc/48/91/23/556489123.db2.gz XSGTZNTYOQIMCH-UHFFFAOYSA-N 0 0 431.945 4.223 40 30 IIEBRN COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)cc1 ZINC000032109641 556530345 /nfs/dbraw/zinc/53/03/45/556530345.db2.gz FIOYQXGHBGYYGT-BWRKVRLCSA-N 0 0 437.565 4.022 40 30 IIEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504350 556538900 /nfs/dbraw/zinc/53/89/00/556538900.db2.gz JRIUPLSQKUHYQP-LPDJZZSPSA-N 0 0 444.578 4.126 40 30 IIEBRN CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(-c2ccccc2)cc1 ZINC000016163001 556586700 /nfs/dbraw/zinc/58/67/00/556586700.db2.gz LAPZZYRSWUQZBW-FOWTUZBSSA-N 0 0 436.730 4.171 40 30 IIEBRN CCOC(=O)CCC(N=Nc1ccccc1N=Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC ZINC000016682789 556624845 /nfs/dbraw/zinc/62/48/45/556624845.db2.gz RKGVNLRGHMBUQA-AQMFIMNPSA-N 0 0 440.456 4.020 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCCCc2ccco2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474962 556629018 /nfs/dbraw/zinc/62/90/18/556629018.db2.gz WLJIJGGUONQAOT-UHFFFAOYSA-N 0 0 438.549 4.019 40 30 IIEBRN C=CCN(Cc1ccc(C(=O)NCc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224473424 556629029 /nfs/dbraw/zinc/62/90/29/556629029.db2.gz SABNRMOPOAHVCC-UHFFFAOYSA-N 0 0 434.561 4.302 40 30 IIEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(CC)cc3cc2C#N)nc1C ZINC000013503474 556630582 /nfs/dbraw/zinc/63/05/82/556630582.db2.gz MSFXXLCECQGLIE-UHFFFAOYSA-N 0 0 440.550 4.341 40 30 IIEBRN Cc1ccc(C(=O)Oc2cccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)c2)cc1 ZINC000016779150 556640999 /nfs/dbraw/zinc/64/09/99/556640999.db2.gz GGLBIZRZQGVGHC-JOCHJYFZSA-N 0 0 428.492 4.464 40 30 IIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N/c1ccccc1 ZINC000017220358 556673741 /nfs/dbraw/zinc/67/37/41/556673741.db2.gz RAVWGTMMHGUMOM-AULJNTNUSA-N 0 0 429.501 4.270 40 30 IIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(OC)c2)c1 ZINC000169939258 556689943 /nfs/dbraw/zinc/68/99/43/556689943.db2.gz QGOCLQIIUJSZTJ-QFIPXVFZSA-N 0 0 439.508 4.097 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000170138069 556691569 /nfs/dbraw/zinc/69/15/69/556691569.db2.gz JZXVSUXPNYJPKV-HXUWFJFHSA-N 0 0 429.900 4.439 40 30 IIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000876700 556729596 /nfs/dbraw/zinc/72/95/96/556729596.db2.gz BFNLOYFSXQNXSU-QFIPXVFZSA-N 0 0 433.464 4.210 40 30 IIEBRN CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000013788360 556736865 /nfs/dbraw/zinc/73/68/65/556736865.db2.gz WNFITYMNYKCNAY-SGNDLWITSA-N 0 0 439.471 4.008 40 30 IIEBRN Cc1cc(C)c2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1 ZINC000001354223 556781701 /nfs/dbraw/zinc/78/17/01/556781701.db2.gz XKFZRWVENCIYML-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1OC ZINC000006443276 556836107 /nfs/dbraw/zinc/83/61/07/556836107.db2.gz ONRLMHHSKRJDHN-FATZIPQQSA-N 0 0 447.535 4.260 40 30 IIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O ZINC000408818152 556864509 /nfs/dbraw/zinc/86/45/09/556864509.db2.gz YBBDKQIPHREMJF-PDGQHHTCSA-N 0 0 443.322 4.361 40 30 IIEBRN Cc1cc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1Br ZINC000408846437 556868991 /nfs/dbraw/zinc/86/89/91/556868991.db2.gz JNWZQMCTWGXALN-CFRMEGHHSA-N 0 0 440.341 4.322 40 30 IIEBRN CC/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)N1CC ZINC000408850144 556870569 /nfs/dbraw/zinc/87/05/69/556870569.db2.gz GTCGPFFDVKZXLC-ZZSQQICMSA-N 0 0 427.501 4.155 40 30 IIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000408879177 556876114 /nfs/dbraw/zinc/87/61/14/556876114.db2.gz BYUGUUDUAJBTQS-SFHVURJKSA-N 0 0 425.868 4.186 40 30 IIEBRN COc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 ZINC000408886432 556879343 /nfs/dbraw/zinc/87/93/43/556879343.db2.gz HIBUSFMHJNCCDJ-FOKLQQMPSA-N 0 0 426.816 4.317 40 30 IIEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1OC ZINC000408895891 556880795 /nfs/dbraw/zinc/88/07/95/556880795.db2.gz IXTUBDXKBFBEDA-UHFFFAOYSA-N 0 0 425.525 4.154 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc32)C(=O)NC1=S ZINC000408902290 556885058 /nfs/dbraw/zinc/88/50/58/556885058.db2.gz MTTVKWZDHXZZRK-KGENOOAVSA-N 0 0 446.503 4.371 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C(=O)NC1=S ZINC000408903420 556885784 /nfs/dbraw/zinc/88/57/84/556885784.db2.gz XOHMZAPAHCWTLP-MHWRWJLKSA-N 0 0 447.343 4.385 40 30 IIEBRN COc1ccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)cc1 ZINC000408919508 556891738 /nfs/dbraw/zinc/89/17/38/556891738.db2.gz ADLHLSNDFOHRGY-OAHLLOKOSA-N 0 0 444.347 4.465 40 30 IIEBRN CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C(=O)N1CC ZINC000408928661 556893466 /nfs/dbraw/zinc/89/34/66/556893466.db2.gz CZYWLBINEWEVQK-CPWICGBGSA-N 0 0 431.341 4.247 40 30 IIEBRN C=CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I ZINC000408931163 556894834 /nfs/dbraw/zinc/89/48/34/556894834.db2.gz HWTZZTZRBGEMJE-PXLXIMEGSA-N 0 0 448.304 4.443 40 30 IIEBRN CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)ccc1OC ZINC000408934155 556895349 /nfs/dbraw/zinc/89/53/49/556895349.db2.gz LKLMXIZCAGAUJN-YACCPEJUSA-N 0 0 442.537 4.353 40 30 IIEBRN COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1 ZINC000408935784 556895620 /nfs/dbraw/zinc/89/56/20/556895620.db2.gz DSSUCGAJWMBNPK-OVCLIPMQSA-N 0 0 449.244 4.195 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)c(OC)cc3OC)S2)cc1 ZINC000408964741 556902232 /nfs/dbraw/zinc/90/22/32/556902232.db2.gz RUOKBCGIPQVXML-RQZCQDPDSA-N 0 0 449.326 4.367 40 30 IIEBRN Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408965967 556902840 /nfs/dbraw/zinc/90/28/40/556902840.db2.gz KMFBHTIQLCVJBF-WSDLNYQXSA-N 0 0 432.343 4.255 40 30 IIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC ZINC000408991864 556911635 /nfs/dbraw/zinc/91/16/35/556911635.db2.gz RHBCBSLGENDULN-WQRHYEAKSA-N 0 0 446.912 4.182 40 30 IIEBRN Cc1ccc(S(=O)(=O)Oc2c(Br)cc(/C=N/O)cc2Br)cc1 ZINC000409039718 556928169 /nfs/dbraw/zinc/92/81/69/556928169.db2.gz DDXMMVWPLGXIBF-CAOOACKPSA-N 0 0 449.120 4.096 40 30 IIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(C)n(C)c2C)C1=O ZINC000409051351 556933130 /nfs/dbraw/zinc/93/31/30/556933130.db2.gz CMWGQHXXQKGUIM-BOPFTXTBSA-N 0 0 444.940 4.157 40 30 IIEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409087555 556950826 /nfs/dbraw/zinc/95/08/26/556950826.db2.gz BPPVWZLVJFQUQV-UDWIEESQSA-N 0 0 440.496 4.248 40 30 IIEBRN C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC ZINC000409088047 556950836 /nfs/dbraw/zinc/95/08/36/556950836.db2.gz VUUIKUUFWMYBBE-YDRQLGOLSA-N 0 0 425.959 4.294 40 30 IIEBRN C=CCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O ZINC000409095379 556951181 /nfs/dbraw/zinc/95/11/81/556951181.db2.gz CGBDGRBNOAGWLP-YRNVUSSQSA-N 0 0 433.121 4.443 40 30 IIEBRN C=CCOc1ccc([C@H](c2c[nH]c3ccccc32)C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000409119713 556960928 /nfs/dbraw/zinc/96/09/28/556960928.db2.gz XRXUNCGPHHYPTQ-OAQYLSRUSA-N 0 0 435.476 4.326 40 30 IIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 ZINC000409199024 556995444 /nfs/dbraw/zinc/99/54/44/556995444.db2.gz AXNAESZEXXUBQK-STZFKDTASA-N 0 0 446.532 4.389 40 30 IIEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2C)NC1=O ZINC000409238300 557019746 /nfs/dbraw/zinc/01/97/46/557019746.db2.gz MQGJMCPWWMSNQW-NDENLUEZSA-N 0 0 443.956 4.385 40 30 IIEBRN COc1ccc(Oc2ccc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000409234213 557025688 /nfs/dbraw/zinc/02/56/88/557025688.db2.gz JCMWSCMZWWPJRJ-OVVQPSECSA-N 0 0 446.503 4.476 40 30 IIEBRN C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC ZINC000409241580 557031929 /nfs/dbraw/zinc/03/19/29/557031929.db2.gz ORUCIMJWUYTEFI-MHWRWJLKSA-N 0 0 442.331 4.095 40 30 IIEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1O ZINC000409281971 557047495 /nfs/dbraw/zinc/04/74/95/557047495.db2.gz NORANWUAYRKYDJ-UHFFFAOYSA-N 0 0 430.302 4.053 40 30 IIEBRN N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409282751 557047811 /nfs/dbraw/zinc/04/78/11/557047811.db2.gz NSPKVBSKBRXPLG-UHFFFAOYSA-N 0 0 431.452 4.137 40 30 IIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 ZINC000409290344 557052283 /nfs/dbraw/zinc/05/22/83/557052283.db2.gz LEULNLHVBWBOOZ-UHFFFAOYSA-N 0 0 444.329 4.399 40 30 IIEBRN COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1O ZINC000409297597 557054597 /nfs/dbraw/zinc/05/45/97/557054597.db2.gz UDYOYUCZGBAZOF-UHFFFAOYSA-N 0 0 430.302 4.053 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC ZINC000409309188 557056968 /nfs/dbraw/zinc/05/69/68/557056968.db2.gz CRSQOLSKMHRJRV-UHFFFAOYSA-N 0 0 444.329 4.401 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409312265 557057936 /nfs/dbraw/zinc/05/79/36/557057936.db2.gz FGUFJQTWPCZEOC-UHFFFAOYSA-N 0 0 439.313 4.286 40 30 IIEBRN C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC ZINC000409306919 557059162 /nfs/dbraw/zinc/05/91/62/557059162.db2.gz REJHQPZNXXGLQK-UHFFFAOYSA-N 0 0 442.313 4.095 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2 ZINC000409316760 557060679 /nfs/dbraw/zinc/06/06/79/557060679.db2.gz ZSSNROGTCPHNIV-UHFFFAOYSA-N 0 0 428.286 4.113 40 30 IIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1 ZINC000409317895 557061040 /nfs/dbraw/zinc/06/10/40/557061040.db2.gz SOMGTXBJSXTZTK-UHFFFAOYSA-N 0 0 430.302 4.098 40 30 IIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 ZINC000409327006 557061720 /nfs/dbraw/zinc/06/17/20/557061720.db2.gz PWMXGZJMDWUSDV-CYBMUJFWSA-N 0 0 442.313 4.480 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1 ZINC000409327007 557061731 /nfs/dbraw/zinc/06/17/31/557061731.db2.gz PWMXGZJMDWUSDV-ZDUSSCGKSA-N 0 0 442.313 4.480 40 30 IIEBRN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000409329439 557063769 /nfs/dbraw/zinc/06/37/69/557063769.db2.gz FVQPDUWDXUOHAV-LDADJPATSA-N 0 0 426.475 4.021 40 30 IIEBRN O=C1CSC(=S)N1/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc21 ZINC000409338227 557073465 /nfs/dbraw/zinc/07/34/65/557073465.db2.gz GDOGLRMSDMTZIR-HOEBFWFUSA-N 0 0 432.889 4.409 40 30 IIEBRN CC(C)Oc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409353102 557080258 /nfs/dbraw/zinc/08/02/58/557080258.db2.gz GQXYLSGYDIFRIT-UHFFFAOYSA-N 0 0 436.693 4.187 40 30 IIEBRN CCN(CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)cc1 ZINC000409354282 557080812 /nfs/dbraw/zinc/08/08/12/557080812.db2.gz BKONYFXCYXGGPP-UHFFFAOYSA-N 0 0 429.524 4.238 40 30 IIEBRN C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000409362770 557082863 /nfs/dbraw/zinc/08/28/63/557082863.db2.gz SULVBFDOVQMYEB-UHFFFAOYSA-N 0 0 431.612 4.393 40 30 IIEBRN CC/N=C1\S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)N1CC ZINC000409392793 557097179 /nfs/dbraw/zinc/09/71/79/557097179.db2.gz NRJLMNAFFDWUGF-YVOCRCSPSA-N 0 0 437.521 4.381 40 30 IIEBRN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000070692132 557168594 /nfs/dbraw/zinc/16/85/94/557168594.db2.gz MGAZFFQYKGEHGK-GEDPIINZSA-N 0 0 446.584 4.386 40 30 IIEBRN C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022110825 557178859 /nfs/dbraw/zinc/17/88/59/557178859.db2.gz VVTRAVJDRJHHRO-UHFFFAOYSA-N 0 0 434.725 4.466 40 30 IIEBRN COC(=O)c1cc(/N=C2/c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@H]4C)cc(C(=O)OC)c1 ZINC000096868677 557205776 /nfs/dbraw/zinc/20/57/76/557205776.db2.gz WFCIWQVDZLELGD-ZLMPUZFUSA-N 0 0 434.492 4.321 40 30 IIEBRN CC(C)C(=O)c1c(O)cc(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O ZINC000100066667 557220836 /nfs/dbraw/zinc/22/08/36/557220836.db2.gz JUXUXBIHGDQKND-AWEZNQCLSA-N 0 0 432.513 4.398 40 30 biogenic,in-vitro IIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 ZINC000220718824 557265560 /nfs/dbraw/zinc/26/55/60/557265560.db2.gz YLEFIDJBAKIZES-IBGZPJMESA-N 0 0 436.961 4.397 40 30 IIEBRN COC(=O)/C=C1\S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000101583748 557294135 /nfs/dbraw/zinc/29/41/35/557294135.db2.gz QKXOPCJFTDMMAN-PLISCHTNSA-N 0 0 434.876 4.308 40 30 IIEBRN CN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000102406801 557301810 /nfs/dbraw/zinc/30/18/10/557301810.db2.gz HVRSGEFKTPQOAO-DYLSKWRDSA-N 0 0 435.471 4.016 40 30 IIEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000102684703 557305364 /nfs/dbraw/zinc/30/53/64/557305364.db2.gz QUYTVBSVFLQOHU-ZJOUEHCJSA-N 0 0 427.552 4.078 40 30 IIEBRN C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 ZINC000223571303 557314592 /nfs/dbraw/zinc/31/45/92/557314592.db2.gz AFGVGDUIUGOMSU-AREMUKBSSA-N 0 0 444.531 4.146 40 30 IIEBRN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O ZINC000013915681 557396193 /nfs/dbraw/zinc/39/61/93/557396193.db2.gz RBXGDKKYWQLZGY-REZTVBANSA-N 0 0 445.067 4.280 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(C)cc1 ZINC000014082400 557418946 /nfs/dbraw/zinc/41/89/46/557418946.db2.gz GCBUZFASAOJMOB-UHFFFAOYSA-N 0 0 436.537 4.347 40 30 IIEBRN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(F)cc1 ZINC000015231319 557460093 /nfs/dbraw/zinc/46/00/93/557460093.db2.gz DTLVPMYMZAHKOX-GATIEOLUSA-N 0 0 432.415 4.168 40 30 IIEBRN CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N ZINC000000908385 568635971 /nfs/dbraw/zinc/63/59/71/568635971.db2.gz LJWJTGPRKFUKQM-UHFFFAOYSA-N 0 0 441.582 4.466 40 30 IIEBRN COc1cccc(-c2cc(C(F)F)nc(N=NCc3ccn(CC(F)(F)F)n3)n2)c1 ZINC000252482415 568783909 /nfs/dbraw/zinc/78/39/09/568783909.db2.gz DEUBDOIKTQDVGH-PGGKNCGUSA-N 0 0 426.349 4.295 40 30 IIEBRN CCOc1cc(C=NN2C(=O)[C@@H](C)SC2=S)c(Br)cc1OC(C)C ZINC000002799724 568789350 /nfs/dbraw/zinc/78/93/50/568789350.db2.gz XFWCWIOPYVKMSK-NCMFSIOGSA-N 0 0 431.377 4.218 40 30 IIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)[C@H]2CC23CCC3)C1 ZINC000019015709 568853344 /nfs/dbraw/zinc/85/33/44/568853344.db2.gz HGVPXTYBFFOBKS-YWEHKCAJSA-N 0 0 443.591 4.392 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2cccnc2)C1 ZINC000019235514 568853783 /nfs/dbraw/zinc/85/37/83/568853783.db2.gz LBSAZCMXUTVJDC-MUUNZHRXSA-N 0 0 439.559 4.434 40 30 IIEBRN C=CCN1CCN(C(=O)c2csc(C)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019571860 568854661 /nfs/dbraw/zinc/85/46/61/568854661.db2.gz ASAGFFZFQPJMMH-JOCHJYFZSA-N 0 0 445.588 4.448 40 30 IIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2OC)S1(=O)=O ZINC000020063607 568855523 /nfs/dbraw/zinc/85/55/23/568855523.db2.gz 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Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000408599959 569286381 /nfs/dbraw/zinc/28/63/81/569286381.db2.gz PRCPFWDCAJGYDQ-UHFFFAOYSA-N 0 0 448.335 4.303 40 30 IIEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NC(C)c3ccco3)c([N+](=O)[O-])c2)c(C)c1 ZINC000082070012 518452834 /nfs/dbraw/zinc/45/28/34/518452834.db2.gz CGNWCWKYDXTDIP-QNGOZBTKSA-N 0 0 428.470 4.442 40 30 IIEBRN C/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1cccc(OC)c1OC ZINC000102960337 518573013 /nfs/dbraw/zinc/57/30/13/518573013.db2.gz UNOYFDWKXIKOOK-AMFUOEKDSA-N 0 0 438.372 4.471 40 30 IIEBRN C=CCN1CCN(C(=O)c2cccc(F)c2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015344 518863934 /nfs/dbraw/zinc/86/39/34/518863934.db2.gz TWDXPHOQQJOBBX-XMMPIXPASA-N 0 0 443.522 4.217 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O ZINC000072391044 518865318 /nfs/dbraw/zinc/86/53/18/518865318.db2.gz QKDWHNSHFIIVMH-VWLOTQADSA-N 0 0 439.559 4.386 40 30 IIEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504352 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COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000409148343 556973657 /nfs/dbraw/zinc/97/36/57/556973657.db2.gz YQTJOFKGUKOCHW-JOCHJYFZSA-N 0 0 449.503 4.047 40 30 IIEBRN COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000409183781 556990479 /nfs/dbraw/zinc/99/04/79/556990479.db2.gz URECMNATHSOAFF-VUUXHMSQSA-N 0 0 443.886 4.098 40 30 IIEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O ZINC000409215311 557010185 /nfs/dbraw/zinc/01/01/85/557010185.db2.gz XFBSCMLPNCNCCB-WQRHYEAKSA-N 0 0 434.945 4.034 40 30 IIEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OCC)c1OCC ZINC000409216693 557011643 /nfs/dbraw/zinc/01/16/43/557011643.db2.gz OBPTWMUFCBRWQU-XDHOZWIPSA-N 0 0 447.553 4.448 40 30 IIEBRN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(/N=C/c2cccc(O)c2)nn1-c1ccccc1 ZINC000100463590 557029013 /nfs/dbraw/zinc/02/90/13/557029013.db2.gz JSGLYOGSZOFQLF-BUVRLJJBSA-N 0 0 427.420 4.489 40 30 IIEBRN C#CCOc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1 ZINC000409277736 557042019 /nfs/dbraw/zinc/04/20/19/557042019.db2.gz BXMFFVISMFHHQE-UHFFFAOYSA-N 0 0 438.325 4.351 40 30 IIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1 ZINC000409286223 557044704 /nfs/dbraw/zinc/04/47/04/557044704.db2.gz ZHXKNMFKNMYCRL-UHFFFAOYSA-N 0 0 425.286 4.067 40 30 IIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409280070 557046038 /nfs/dbraw/zinc/04/60/38/557046038.db2.gz ANMKHNHBGZMEFK-UHFFFAOYSA-N 0 0 439.313 4.241 40 30 IIEBRN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1O ZINC000409282258 557047761 /nfs/dbraw/zinc/04/77/61/557047761.db2.gz OHBWJROCOCVEPG-UHFFFAOYSA-N 0 0 430.302 4.269 40 30 IIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc2c1OCO2 ZINC000409284768 557049188 /nfs/dbraw/zinc/04/91/88/557049188.db2.gz UYYOYNJNQGKDQX-UHFFFAOYSA-N 0 0 439.427 4.429 40 30 IIEBRN CC(=O)Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409292184 557049806 /nfs/dbraw/zinc/04/98/06/557049806.db2.gz FQOQAZJJNYJLEY-UHFFFAOYSA-N 0 0 442.313 4.264 40 30 IIEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409293865 557050298 /nfs/dbraw/zinc/05/02/98/557050298.db2.gz JPVVNERBSNEVKG-UHFFFAOYSA-N 0 0 430.464 4.247 40 30 IIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O ZINC000409310945 557057550 /nfs/dbraw/zinc/05/75/50/557057550.db2.gz XMIZQROKLYTDGO-ZDUSSCGKSA-N 0 0 443.345 4.326 40 30 IIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409328684 557062804 /nfs/dbraw/zinc/06/28/04/557062804.db2.gz ZUYWLNKQQLDVEP-SFHVURJKSA-N 0 0 449.580 4.303 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)SC1=S ZINC000409341432 557069075 /nfs/dbraw/zinc/06/90/75/557069075.db2.gz AQUUERFQOWYGBA-MDWZMJQESA-N 0 0 432.350 4.323 40 30 IIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000409342104 557069615 /nfs/dbraw/zinc/06/96/15/557069615.db2.gz BXIHAYBHSJPFBL-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000409344622 557071895 /nfs/dbraw/zinc/07/18/95/557071895.db2.gz HOTYIPQZEOMKSQ-UHFFFAOYSA-N 0 0 449.580 4.050 40 30 IIEBRN O=C1CSC(=S)N1/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000409346816 557075336 /nfs/dbraw/zinc/07/53/36/557075336.db2.gz OISGRUIKRYIXCQ-DNTJNYDQSA-N 0 0 439.331 4.361 40 30 IIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccccc1Br ZINC000409357763 557084730 /nfs/dbraw/zinc/08/47/30/557084730.db2.gz JTJQEXBPBKCJPK-UHFFFAOYSA-N 0 0 437.297 4.154 40 30 IIEBRN COC(=O)Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c2ccccc21 ZINC000409401620 557101999 /nfs/dbraw/zinc/10/19/99/557101999.db2.gz DONZYWSAPUVGFW-UHFFFAOYSA-N 0 0 436.471 4.073 40 30 IIEBRN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000006190565 557147721 /nfs/dbraw/zinc/14/77/21/557147721.db2.gz AWNVYRWNOVONNA-INIZCTEOSA-N 0 0 439.430 4.464 40 30 IIEBRN C=CCSC1=NN2[C@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229340 557155645 /nfs/dbraw/zinc/15/56/45/557155645.db2.gz VYADECFVXLCPNT-IAGOWNOFSA-N 0 0 429.889 4.036 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316611 557290563 /nfs/dbraw/zinc/29/05/63/557290563.db2.gz UQFXTULWFMQZHC-SFEJASTKSA-N 0 0 434.627 4.382 40 30 IIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316613 557290577 /nfs/dbraw/zinc/29/05/77/557290577.db2.gz UQFXTULWFMQZHC-LPDJZZSPSA-N 0 0 434.627 4.382 40 30 IIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000014133294 557422188 /nfs/dbraw/zinc/42/21/88/557422188.db2.gz XZVMQGCREGOGKK-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1OC ZINC000014133442 557422328 /nfs/dbraw/zinc/42/23/28/557422328.db2.gz RAQIOFPLYQQAHY-UHFFFAOYSA-N 0 0 438.553 4.399 40 30 IIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)Cc2ccccc2)n1 ZINC000014730261 557452460 /nfs/dbraw/zinc/45/24/60/557452460.db2.gz DGOYAXWYBFPXFI-UHFFFAOYSA-N 0 0 444.514 4.083 40 30 IIEBRN CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)C2=C(C[C@H](C)[C@@H](C(=O)OCC)C2=O)N1 ZINC000026521566 557478167 /nfs/dbraw/zinc/47/81/67/557478167.db2.gz KPJUJMJZSGHQRK-VHKYSDTDSA-N 0 0 443.515 4.172 40 30 IIEBRN Cc1cc(NN=C2c3cc(F)cc(F)c3N(C3CSC3)C2=O)ccc1Br ZINC000223748492 557508832 /nfs/dbraw/zinc/50/88/32/557508832.db2.gz VSMDSOSUEZPXAR-KQWNVCNZSA-N 0 0 438.297 4.314 40 30 IIEBRN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000020059149 557515053 /nfs/dbraw/zinc/51/50/53/557515053.db2.gz FZYZARLXOSXQHZ-IZHWHUGBSA-N 0 0 447.535 4.260 40 30 IIEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C#N ZINC000225780412 557777286 /nfs/dbraw/zinc/77/72/86/557777286.db2.gz JFHWSSWVGGDTBV-UHFFFAOYSA-N 0 0 433.291 4.477 40 30 IIEBRN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)c1 ZINC000225935778 557794414 /nfs/dbraw/zinc/79/44/14/557794414.db2.gz KLGPKLZSKYWVSX-UHFFFAOYSA-N 0 0 447.560 4.199 40 30 IIEBRN COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(OC)c1OC(C)=O ZINC000059418054 557823172 /nfs/dbraw/zinc/82/31/72/557823172.db2.gz OPVUARZWIDVONL-LICLKQGHSA-N 0 0 432.885 4.174 40 30 IIEBRN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1F ZINC000059523049 557827255 /nfs/dbraw/zinc/82/72/55/557827255.db2.gz CGMSAUYCMIUHQR-RJSXDPMQSA-N 0 0 434.493 4.132 40 30 IIEBRN C=C(C)[C@H](O)Cc1c(O)c2c(occ(-c3ccc(O)cc3O)c2=O)c2c1OC(C)(C)C=C2 ZINC000225461279 560043434 /nfs/dbraw/zinc/04/34/34/560043434.db2.gz RXHIWXYUYMRPNR-GOSISDBHSA-N 0 0 436.460 4.241 40 30 biogenic,in-vitro IIEBRN CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000017783681 563022109 /nfs/dbraw/zinc/02/21/09/563022109.db2.gz QUWVAHHVWLTBFI-YYDJUVGSSA-N 0 0 429.432 4.379 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019015693 568853178 /nfs/dbraw/zinc/85/31/78/568853178.db2.gz SGLQAIZMSQXTMB-RBJSKKJNSA-N 0 0 443.591 4.392 40 30 IIEBRN N#Cc1ccc(SCCOCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016384400 568885714 /nfs/dbraw/zinc/88/57/14/568885714.db2.gz XWVRXVSCCNBBNY-UHFFFAOYSA-N 0 0 430.467 4.147 40 30 IIEBRN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000015879561 568893827 /nfs/dbraw/zinc/89/38/27/568893827.db2.gz UIMXIOPWUOCHIF-OPEKNORGSA-N 0 0 432.402 4.131 40 30 IIEBRN COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000252694362 569210899 /nfs/dbraw/zinc/21/08/99/569210899.db2.gz JOMAEHBZUXNYRX-MECRVEKRSA-N 0 0 448.556 4.159 40 30 biogenic IIEBRN COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000252694361 569210945 /nfs/dbraw/zinc/21/09/45/569210945.db2.gz JOMAEHBZUXNYRX-KXORKXBZSA-N 0 0 448.556 4.159 40 30 biogenic IIEBRN COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC ZINC000010118734 569221286 /nfs/dbraw/zinc/22/12/86/569221286.db2.gz DSJBLPCRUVARBA-KEBDBYFISA-N 0 0 430.673 4.086 40 30 IIEBRN N#Cc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Br)cc2)o1 ZINC000010475640 569224349 /nfs/dbraw/zinc/22/43/49/569224349.db2.gz GOYOSPDVSYYNJY-UHFFFAOYSA-N 0 0 429.299 4.025 40 30 IIEBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1 ZINC000035140550 569248401 /nfs/dbraw/zinc/24/84/01/569248401.db2.gz FMZQFXXMDQRBFV-UHFFFAOYSA-N 0 0 440.411 4.187 40 30 IIEBRN COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccccc1I ZINC000010002805 569261657 /nfs/dbraw/zinc/26/16/57/569261657.db2.gz LLAVXKAZBSDHBM-IJAAGYKOSA-N 0 0 437.233 4.032 40 30 IIEBRN CN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)N(C)C1=S ZINC000409042576 569286768 /nfs/dbraw/zinc/28/67/68/569286768.db2.gz YLCRLOSVFOBGSA-MFOYZWKCSA-N 0 0 432.332 4.474 40 30 IIEBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000409070743 569286818 /nfs/dbraw/zinc/28/68/18/569286818.db2.gz GRAOGOWDNBAZOW-FPQGOQEYSA-N 0 0 445.500 4.159 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2cccc(C)c2)cc1 ZINC000226031412 569409883 /nfs/dbraw/zinc/40/98/83/569409883.db2.gz YDEHFVYVVLATJP-UHFFFAOYSA-N 0 0 433.533 4.005 40 30 IIEBRN CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218225593 569456821 /nfs/dbraw/zinc/45/68/21/569456821.db2.gz RZZDXXQMEMTDTL-HSALFYBXSA-N 0 0 434.355 4.244 40 30 IIEBRN CC1=C[C@@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882015 291380347 /nfs/dbraw/zinc/38/03/47/291380347.db2.gz ZMXSZUITFSBMGD-HJOGWXRNSA-N 0 0 444.579 4.244 40 30 biogenic,in-vitro IIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000408604614 193973553 /nfs/dbraw/zinc/97/35/53/193973553.db2.gz HISHEMSCKGQBRF-UHFFFAOYSA-N 0 0 436.533 4.394 40 30 IIEBRN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000022257030 518797342 /nfs/dbraw/zinc/79/73/42/518797342.db2.gz LEEXLUACUDWEQF-UHFFFAOYSA-N 0 0 427.526 4.246 40 30 IIEBRN C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1)S(C)(=O)=O ZINC000225205665 518809214 /nfs/dbraw/zinc/80/92/14/518809214.db2.gz WSWCPPHZCOVFAG-UHFFFAOYSA-N 0 0 448.957 4.063 40 30 IIEBRN C=CCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019015579 518861676 /nfs/dbraw/zinc/86/16/76/518861676.db2.gz XTVUWVLCLLYHDH-DQEYMECFSA-N 0 0 446.591 4.328 40 30 IIEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCC2)C1 ZINC000019015735 518921221 /nfs/dbraw/zinc/92/12/21/518921221.db2.gz HCOUILJCUOEUBN-HHHXNRCGSA-N 0 0 431.580 4.392 40 30 IIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1Cl ZINC000032611897 519188248 /nfs/dbraw/zinc/18/82/48/519188248.db2.gz SLPBNCQTGPEOHC-UHFFFAOYSA-N 0 0 444.944 4.436 40 30 IIEBRN CC(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302380 519836669 /nfs/dbraw/zinc/83/66/69/519836669.db2.gz ASNVFKUEYSOKDM-WNJSPFFUSA-N 0 0 442.606 4.044 40 30 IIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1 ZINC000035290821 521294575 /nfs/dbraw/zinc/29/45/75/521294575.db2.gz IIUIYVUTLFCUFG-UHFFFAOYSA-N 0 0 448.548 4.073 40 30 IIEBRN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\CCCCCCC(=O)OC ZINC000013477382 521513193 /nfs/dbraw/zinc/51/31/93/521513193.db2.gz JLAQMHCMOIVJNQ-QHQVFXOCSA-N 0 0 433.599 4.472 40 30 IIEBRN COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000012478158 522172058 /nfs/dbraw/zinc/17/20/58/522172058.db2.gz JOMAEHBZUXNYRX-GHQGPNRLSA-N 0 0 448.556 4.159 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000035898347 522238113 /nfs/dbraw/zinc/23/81/13/522238113.db2.gz ZRTJEUJHCCMWOX-RWEYRTKBSA-N 0 0 445.943 4.295 40 30 IIEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@H](C)C4)o3)cc2)C1 ZINC000036627867 524241990 /nfs/dbraw/zinc/24/19/90/524241990.db2.gz YXCQVLSUABLSSZ-KURKYZTESA-N 0 0 442.585 4.116 40 30 IIEBRN COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1 ZINC000013389028 524328758 /nfs/dbraw/zinc/32/87/58/524328758.db2.gz YLGYXTQDFDHSAO-DHDCSXOGSA-N 0 0 434.271 4.258 40 30 IIEBRN COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000013286401 524597186 /nfs/dbraw/zinc/59/71/86/524597186.db2.gz LKBNVSJNVDQSCU-BUVRLJJBSA-N 0 0 434.521 4.033 40 30 IIEBRN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cccc(Br)c2)C1 ZINC000022608200 526209494 /nfs/dbraw/zinc/20/94/94/526209494.db2.gz DJXXIHCHLWQAAO-XLKFXECMSA-N 0 0 427.224 4.327 40 30 IIEBRN N#C[C@@]12C(=N)O[C@]3(CCCCC[C@H]13)O[C@H](c1ccc(Br)cc1)C2(C#N)C#N ZINC000102719472 526504289 /nfs/dbraw/zinc/50/42/89/526504289.db2.gz BHVNHOIIUNPGEL-YKCBXCCJSA-N 0 0 425.286 4.348 40 30 IIEBRN O=c1c2c3c(sc2ncn1/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)CCCC3 ZINC000034782523 555508967 /nfs/dbraw/zinc/50/89/67/555508967.db2.gz RMYWTDUBZOUDAD-GATIEOLUSA-N 0 0 447.476 4.315 40 30 IIEBRN O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000408529449 555723577 /nfs/dbraw/zinc/72/35/77/555723577.db2.gz HZRKPBDTHUEOKC-HKWRFOASSA-N 0 0 436.514 4.346 40 30 IIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Cl ZINC000408567563 555910994 /nfs/dbraw/zinc/91/09/94/555910994.db2.gz 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N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3ccncc3)CC2)cc1 ZINC000013996971 557240905 /nfs/dbraw/zinc/24/09/05/557240905.db2.gz UNALLNXILYSAMX-UHFFFAOYSA-N 0 0 446.514 4.492 40 30 IIEBRN CN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000102406798 557301955 /nfs/dbraw/zinc/30/19/55/557301955.db2.gz HVRSGEFKTPQOAO-LKGQYPBNSA-N 0 0 435.471 4.016 40 30 IIEBRN O=C1C(Cl)=C(Cl)[C@@]2(Cl)[C@]1(Cl)[C@]1(Cl)C(=O)[C@@]2(Cl)C(Cl)=C1Cl ZINC000104037586 557319509 /nfs/dbraw/zinc/31/95/09/557319509.db2.gz DWFAWQIONXMAJQ-QCLAVDOMSA-N 0 0 435.732 4.454 40 30 IIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3C)C2=S)cc1 ZINC000104136184 557321058 /nfs/dbraw/zinc/32/10/58/557321058.db2.gz OEGNIRBJYFDRHK-QLYXXIJNSA-N 0 0 444.516 4.136 40 30 IIEBRN O=C(Nc1ccccc1)Oc1cccc(C=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000104190995 557321980 /nfs/dbraw/zinc/32/19/80/557321980.db2.gz NXMOQLVTUVNVAO-STZFKDTASA-N 0 0 425.422 4.014 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000033834372 557371041 /nfs/dbraw/zinc/37/10/41/557371041.db2.gz AIPDHJPPNYVCHT-TZLWWADESA-N 0 0 431.554 4.011 40 30 IIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1 ZINC000013842046 557394841 /nfs/dbraw/zinc/39/48/41/557394841.db2.gz XVZZQZXGEKSNGA-UHFFFAOYSA-N 0 0 428.945 4.105 40 30 IIEBRN N#CCc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000225825494 557781806 /nfs/dbraw/zinc/78/18/06/557781806.db2.gz HGFQWVIMGJFTMT-UHFFFAOYSA-N 0 0 428.315 4.052 40 30 IIEBRN CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000059484728 557825500 /nfs/dbraw/zinc/82/55/00/557825500.db2.gz CTOYTDCFWZMYNE-WSDLNYQXSA-N 0 0 430.302 4.102 40 30 IIEBRN O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 ZINC000059490104 557826358 /nfs/dbraw/zinc/82/63/58/557826358.db2.gz JYBMZTGPIMJCMQ-UHFFFAOYSA-N 0 0 439.471 4.384 40 30 IIEBRN COc1ccc2[nH]cc(/C=C3\S/C(=N/c4nnc(CC(C)C)s4)N(C)C3=O)c2c1 ZINC000256055900 568663516 /nfs/dbraw/zinc/66/35/16/568663516.db2.gz YLVQEVNFTQSLFO-PWEWUGNNSA-N 0 0 427.555 4.460 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2ccccn2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015216 568853001 /nfs/dbraw/zinc/85/30/01/568853001.db2.gz HBRZJBIEFSGFRA-VWLOTQADSA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019015589 568853002 /nfs/dbraw/zinc/85/30/02/568853002.db2.gz MQSYKYPXKAIYCX-DEOSSOPVSA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccccc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015481 568853189 /nfs/dbraw/zinc/85/31/89/568853189.db2.gz RHOVOTNRGFHGOV-RUZDIDTESA-N 0 0 425.532 4.078 40 30 IIEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019015219 568853323 /nfs/dbraw/zinc/85/33/23/568853323.db2.gz FBKBKKWJYCSDCT-SANMLTNESA-N 0 0 439.559 4.007 40 30 IIEBRN C=CCc1cc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)ccc1OC ZINC000218660219 568883947 /nfs/dbraw/zinc/88/39/47/568883947.db2.gz CCZQYBMEEPIPIX-UHFFFAOYSA-N 0 0 428.286 4.166 40 30 IIEBRN O=C(CN1C(=O)C(=NNc2ccc(F)cc2)c2cc(Cl)ccc21)Nc1ccc(F)cc1 ZINC000102941526 568890386 /nfs/dbraw/zinc/89/03/86/568890386.db2.gz OUMLJTYTKQYYRZ-SGWCAAJKSA-N 0 0 440.837 4.420 40 30 IIEBRN COc1cc(C(=O)O[C@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000252694364 569210879 /nfs/dbraw/zinc/21/08/79/569210879.db2.gz JOMAEHBZUXNYRX-XFLMGFCPSA-N 0 0 448.556 4.159 40 30 biogenic IIEBRN C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000108059615 569252202 /nfs/dbraw/zinc/25/22/02/569252202.db2.gz CLFSYAMFRFYKTE-UHFFFAOYSA-N 0 0 443.916 4.248 40 30 IIEBRN NC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)c2ccccc21 ZINC000107968574 569262371 /nfs/dbraw/zinc/26/23/71/569262371.db2.gz DYSJZILPISESEM-IDUWFGFVSA-N 0 0 445.331 4.325 40 30 IIEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)o3)sc2C1 ZINC000408580621 569286357 /nfs/dbraw/zinc/28/63/57/569286357.db2.gz DFZRZKGBAYTBAP-UHFFFAOYSA-N 0 0 445.957 4.042 40 30 IIEBRN CCCCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(COC)c2C#N)cc1 ZINC000409176575 569287092 /nfs/dbraw/zinc/28/70/92/569287092.db2.gz RNAWJCPBGBGBGW-UHFFFAOYSA-N 0 0 427.526 4.096 40 30 IIEBRN C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F ZINC000114882718 569299764 /nfs/dbraw/zinc/29/97/64/569299764.db2.gz DDFOUSQFMYRUQK-JLCFBVMHSA-N 0 0 437.475 4.243 40 30 IIEBRN C=CCOc1ccc([C@@H]2N(C(=O)CCC)c3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc1 ZINC000261364589 569315780 /nfs/dbraw/zinc/31/57/80/569315780.db2.gz MLAGOCJDZCGQHA-HSZRJFAPSA-O 0 0 449.556 4.117 40 30 IIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccccc1Cl ZINC000261365115 569315964 /nfs/dbraw/zinc/31/59/64/569315964.db2.gz QDNJMXZDHBQNPA-NRFANRHFSA-O 0 0 439.948 4.372 40 30 IIEBRN COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@@]3(C)O[C@@H]3[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000008952734 569490080 /nfs/dbraw/zinc/49/00/80/569490080.db2.gz JOMAEHBZUXNYRX-OISJYKBISA-N 0 0 448.556 4.159 40 30 biogenic IIEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1c(F)cccc1Cl ZINC000012874199 518740619 /nfs/dbraw/zinc/74/06/19/518740619.db2.gz XVPRDCHDKJMPNM-GOSISDBHSA-N 0 0 436.940 4.149 40 30 IIEBRN C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224757108 518804367 /nfs/dbraw/zinc/80/43/67/518804367.db2.gz WXICFIWTBGYIDO-UHFFFAOYSA-N 0 0 431.695 4.392 40 30 IIEBRN C=CCN1CCN(C(=O)c2ccc(C)s2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072351765 518864324 /nfs/dbraw/zinc/86/43/24/518864324.db2.gz NHESKLZHFQIWKP-QFIPXVFZSA-N 0 0 431.561 4.200 40 30 IIEBRN C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 ZINC000220254067 519039077 /nfs/dbraw/zinc/03/90/77/519039077.db2.gz BKDIOZSRSPZBAB-ZDUSSCGKSA-N 0 0 443.352 4.351 40 30 IIEBRN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)s1 ZINC000225590887 519085197 /nfs/dbraw/zinc/08/51/97/519085197.db2.gz GHJSKNCVZUCXKY-UHFFFAOYSA-N 0 0 426.970 4.459 40 30 IIEBRN C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000041078460 519145235 /nfs/dbraw/zinc/14/52/35/519145235.db2.gz MJNQZKIMSBAIGD-NUPZHTTHSA-N 0 0 429.476 4.323 40 30 IIEBRN CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1 ZINC000027028728 519370209 /nfs/dbraw/zinc/37/02/09/519370209.db2.gz WMGHYYCPWCANNK-UHFFFAOYSA-N 0 0 437.230 4.152 40 30 IIEBRN CC(=O)Nc1cccc(NC2=NN(c3ccccc3)C(=O)C2=Nc2ccc(N(C)C)cc2)c1 ZINC000016321558 519744452 /nfs/dbraw/zinc/74/44/52/519744452.db2.gz NWDYZDNSZWVSPF-VYIQYICTSA-N 0 0 440.507 4.256 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634350 521481227 /nfs/dbraw/zinc/48/12/27/521481227.db2.gz DQYRRLPDLSVBET-FCBCFTQRSA-N 0 0 435.398 4.031 40 30 IIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000169693476 522237944 /nfs/dbraw/zinc/23/79/44/522237944.db2.gz QIWZBLACHHEIOT-JGAQIPAXSA-N 0 0 445.943 4.295 40 30 IIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)cc1OC ZINC000000626207 523943175 /nfs/dbraw/zinc/94/31/75/523943175.db2.gz LCMCPUUPCCIYQY-FQEVSTJZSA-N 0 0 439.489 4.179 40 30 IIEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(N(C)C)cc2)nc1 ZINC000013059372 525020038 /nfs/dbraw/zinc/02/00/38/525020038.db2.gz ZWWGPVHKYKFHGN-VOIUYBSRSA-N 0 0 430.552 4.309 40 30 IIEBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2cccc(C)c2)cc1 ZINC000226068326 525508904 /nfs/dbraw/zinc/50/89/04/525508904.db2.gz BWMGUYAYGOUYDE-UHFFFAOYSA-N 0 0 447.560 4.199 40 30 IIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2CC=CC[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001716908 525624172 /nfs/dbraw/zinc/62/41/72/525624172.db2.gz FWXAZVOMICLQBJ-RTBURBONSA-N 0 0 445.493 4.048 40 30 IIEBRN S=C(N/N=C\c1cccc(I)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000104103338 526382182 /nfs/dbraw/zinc/38/21/82/526382182.db2.gz SQVHGWGNQYPRNL-JAIQZWGSSA-N 0 0 439.366 4.058 40 30 IIEBRN NC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000102660877 526890559 /nfs/dbraw/zinc/89/05/59/526890559.db2.gz QGZOFHLGWFICIW-BYCOAOMCSA-N 0 0 429.501 4.359 40 30 IIEBRN O=C1CCCC2=C1[C@@H](c1cccc3ccccc31)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673965 526968502 /nfs/dbraw/zinc/96/85/02/526968502.db2.gz NUODCYQPSGWLBY-OAQYLSRUSA-N 0 0 426.520 4.478 40 30 IIEBRN O=C(Nc1ccccc1)Oc1ccc(C=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000104191020 527395794 /nfs/dbraw/zinc/39/57/94/527395794.db2.gz KMXDVRWIDLMBHL-STZFKDTASA-N 0 0 425.422 4.014 40 30 IIEBRN COC(=O)c1cccc(Cn2cc(CN=Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1 ZINC000408542563 555790469 /nfs/dbraw/zinc/79/04/69/555790469.db2.gz KDBXIEOTAVQONF-DHRITJCHSA-N 0 0 429.436 4.225 40 30 IIEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)SC1=S ZINC000408576765 555927271 /nfs/dbraw/zinc/92/72/71/555927271.db2.gz RANKHBCCXXTISJ-PDGQHHTCSA-N 0 0 428.510 4.230 40 30 IIEBRN C=CCOc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 ZINC000408627806 555998712 /nfs/dbraw/zinc/99/87/12/555998712.db2.gz QCDSMRNRXYXELP-UHFFFAOYSA-N 0 0 436.533 4.470 40 30 IIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702461 556106041 /nfs/dbraw/zinc/10/60/41/556106041.db2.gz DRCBYYGVLANNIC-GOSISDBHSA-N 0 0 430.482 4.050 40 30 IIEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702827 556107128 /nfs/dbraw/zinc/10/71/28/556107128.db2.gz SZPGNFIHUPXOLX-HXUWFJFHSA-N 0 0 445.537 4.159 40 30 IIEBRN COc1c(OC(C)=O)ccc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)c1[N+](=O)[O-] ZINC000408721811 556147832 /nfs/dbraw/zinc/14/78/32/556147832.db2.gz ZHBMNDGQFWKBLO-YVLHZVERSA-N 0 0 441.465 4.037 40 30 IIEBRN C=CCN1C(=O)/C(=C\c2ccc(Br)cc2)C(=O)N(c2ccccc2)C1=S ZINC000408730433 556182405 /nfs/dbraw/zinc/18/24/05/556182405.db2.gz QUTITAZHTBLFRK-GHRIWEEISA-N 0 0 427.323 4.179 40 30 IIEBRN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC ZINC000408735005 556201470 /nfs/dbraw/zinc/20/14/70/556201470.db2.gz IXXQCHDXOSPTJX-FOKLQQMPSA-N 0 0 447.333 4.414 40 30 IIEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc1 ZINC000408750631 556227986 /nfs/dbraw/zinc/22/79/86/556227986.db2.gz POVVFDFJAINROP-DJKKODMXSA-N 0 0 432.190 4.367 40 30 IIEBRN COc1ccccc1/C=C1/SC(=Nc2ccccc2I)NC1=O ZINC000408748366 556230282 /nfs/dbraw/zinc/23/02/82/556230282.db2.gz CSEZNSDOEUEKKP-XNTDXEJSSA-N 0 0 436.274 4.191 40 30 IIEBRN COc1cccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)c1 ZINC000408749078 556230897 /nfs/dbraw/zinc/23/08/97/556230897.db2.gz KZJFJPQYOLVIBT-XNTDXEJSSA-N 0 0 436.274 4.191 40 30 IIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635074 556543512 /nfs/dbraw/zinc/54/35/12/556543512.db2.gz PQLMFCGOIKEQAY-ZWMOIHGJSA-N 0 0 435.398 4.031 40 30 IIEBRN C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224373450 556622346 /nfs/dbraw/zinc/62/23/46/556622346.db2.gz MDZMVQWQVZCUJS-UHFFFAOYSA-N 0 0 437.477 4.228 40 30 IIEBRN C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224617882 556638059 /nfs/dbraw/zinc/63/80/59/556638059.db2.gz ZGNUOFWWRAAWOY-UHFFFAOYSA-N 0 0 432.325 4.401 40 30 IIEBRN C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224629456 556638408 /nfs/dbraw/zinc/63/84/08/556638408.db2.gz KBOOLBJCUCJWRB-UHFFFAOYSA-N 0 0 430.309 4.170 40 30 IIEBRN C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224626839 556638496 /nfs/dbraw/zinc/63/84/96/556638496.db2.gz KROPTWMIGXJBHN-UHFFFAOYSA-N 0 0 447.296 4.300 40 30 IIEBRN COc1ccccc1N1C(=O)C(=NNc2ccccc2)C(=O)N(c2ccc(C)cc2)C1=S ZINC000016973683 556651735 /nfs/dbraw/zinc/65/17/35/556651735.db2.gz AWCHIQNFYBWLTI-YYADALCUSA-N 0 0 444.516 4.136 40 30 IIEBRN COc1cc(C=NNc2ccc(C#N)cc2)cc(I)c1OC(C)C ZINC000013915140 556662098 /nfs/dbraw/zinc/66/20/98/556662098.db2.gz MKHCAQVCNXSPGZ-SRZZPIQSSA-N 0 0 435.265 4.405 40 30 IIEBRN O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1ccc2c3c(cccc31)CC2 ZINC000226861885 556685661 /nfs/dbraw/zinc/68/56/61/556685661.db2.gz XQKZOEYHHZJDOL-UHFFFAOYSA-N 0 0 429.453 4.008 40 30 IIEBRN Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1 ZINC000001354476 556781909 /nfs/dbraw/zinc/78/19/09/556781909.db2.gz YXQLCSAZZFLXCD-UHFFFAOYSA-N 0 0 432.549 4.291 40 30 IIEBRN COc1cc2cc(C#N)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc2cc1OC ZINC000001355237 556782325 /nfs/dbraw/zinc/78/23/25/556782325.db2.gz VMUDHVQDWBZBOY-UHFFFAOYSA-N 0 0 446.532 4.056 40 30 IIEBRN CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=N\C[C@@H]1CCCO1)S3 ZINC000004858462 556824646 /nfs/dbraw/zinc/82/46/46/556824646.db2.gz MCOSBFAMNGORSC-DHDMKROQSA-N 0 0 427.570 4.255 40 30 IIEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3nc4ccccc4[nH]3)cc2)c([N+](=O)[O-])c1 ZINC000408764120 556829259 /nfs/dbraw/zinc/82/92/59/556829259.db2.gz LIGZCAGFYWJTHQ-WSDLNYQXSA-N 0 0 432.396 4.404 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)cc1OC ZINC000408789077 556855910 /nfs/dbraw/zinc/85/59/10/556855910.db2.gz NWPYQVGWCKXOJN-IBGZPJMESA-N 0 0 425.868 4.099 40 30 IIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)cc1OC ZINC000408789079 556856030 /nfs/dbraw/zinc/85/60/30/556856030.db2.gz NWPYQVGWCKXOJN-LJQANCHMSA-N 0 0 425.868 4.099 40 30 IIEBRN 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