smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)cc1-2 ZINC000003777403 181045446 /nfs/dbraw/zinc/04/54/46/181045446.db2.gz JKHRCGUTYDNCLE-UHFFFAOYSA-O 0 0 303.246 2.615 10 10 in-man,metabolite DFCERN O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCCO ZINC000016904828 182063785 /nfs/dbraw/zinc/06/37/85/182063785.db2.gz MMNCCLCSPNHENI-VEJZVKIUSA-N 0 0 305.424 2.826 10 10 DFCERN O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1CCCO ZINC000016904818 182063927 /nfs/dbraw/zinc/06/39/27/182063927.db2.gz CXBFOJODNOCEMD-JYRVWZFOSA-N 0 0 318.423 2.752 10 10 DFCERN COc1cc([C@@H](O)COc2ccc(N)cc2)c(OC)cc1C ZINC000040352037 183056240 /nfs/dbraw/zinc/05/62/40/183056240.db2.gz VZERLRIKNFZJKZ-HNNXBMFYSA-N 0 0 303.358 2.707 10 10 DFCERN N[C@@H](c1cc(I)ccc1O)C(F)(F)F ZINC000072196094 295295604 /nfs/dbraw/zinc/29/56/04/295295604.db2.gz WREKKGBPPSHXSP-ZETCQYMHSA-N 0 0 317.048 2.559 10 10 DFCERN CSc1nnc(SCC(=O)c2ccc(O)c(O)c2)s1 ZINC000047821537 425871926 /nfs/dbraw/zinc/87/19/26/425871926.db2.gz UVSWKENJDRCLRL-UHFFFAOYSA-N 0 0 314.413 2.646 10 10 DFCERN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(N)cc2)CC1 ZINC000095932557 426375048 /nfs/dbraw/zinc/37/50/48/426375048.db2.gz CVZRYFVBLAKZHQ-UHFFFAOYSA-N 0 0 319.405 2.854 10 10 DFCERN [NH3+][C@@H](CF)c1cc(Br)cc(Br)c1[O-] ZINC000238572292 398378226 /nfs/dbraw/zinc/37/82/26/398378226.db2.gz AUWJRPWKVRWCBV-ZETCQYMHSA-N 0 0 312.964 2.887 10 10 DFCERN Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCC[C@]3(C)CO ZINC000006072097 181310508 /nfs/dbraw/zinc/31/05/08/181310508.db2.gz VIDDDTBBUDIKKK-LJQANCHMSA-N 0 0 310.349 2.950 10 10 in-vitro DFCERN O=C1NC(=S)S/C1=C/c1cc(OC(F)(F)F)ccc1O ZINC000575327301 430078872 /nfs/dbraw/zinc/07/88/72/430078872.db2.gz UEWINSWLFKYIRO-XBXARRHUSA-N 0 0 321.301 2.780 10 10 DFCERN NC1=NC(=O)C(=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)S1 ZINC000072414712 191155755 /nfs/dbraw/zinc/15/57/55/191155755.db2.gz XHCUDVDSVFYRMX-UQZKWGPRSA-N 0 0 309.734 2.647 10 10 DFCERN CC[C@H]1SC(=S)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000003615744 181041587 /nfs/dbraw/zinc/04/15/87/181041587.db2.gz VEAMJGBDKDCNFI-GFCCVEGCSA-N 0 0 311.428 2.843 10 10 DFCERN O=C1C(=CNCc2ccco2)SC(=S)N1Cc1ccco1 ZINC000618254656 399054079 /nfs/dbraw/zinc/05/40/79/399054079.db2.gz GHARQXPDLMOGAX-WQLSENKSSA-N 0 0 320.395 2.864 10 10 DFCERN C[C@@H](O)c1cc2c(s1)C(=O)c1scc([C@H](C)O)c1C2=O ZINC000001652349 425584732 /nfs/dbraw/zinc/58/47/32/425584732.db2.gz SBHSPVCXPBMFDR-NTSWFWBYSA-N 0 0 308.380 2.692 10 10 DFCERN Cc1ccc(O)c([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000095986 301654398 /nfs/dbraw/zinc/65/43/98/301654398.db2.gz QMMIDOONHAEUNJ-QAPCUYQASA-N 0 0 322.364 2.870 10 10 DFCERN [NH3+][C@H](CF)c1c([O-])c(Br)ccc1Br ZINC000306660278 398509409 /nfs/dbraw/zinc/50/94/09/398509409.db2.gz QDEZHVGVMGLPLB-ZCFIWIBFSA-N 0 0 312.964 2.887 10 10 DFCERN Cc1c2cc(N(C)C)ccc2nc2c1C(=O)c1ncccc1C2=O ZINC000036462574 398553210 /nfs/dbraw/zinc/55/32/10/398553210.db2.gz YPJAGVLPDQMWCM-UHFFFAOYSA-N 0 0 317.348 2.780 10 10 DFCERN C[C@H](O)c1cc2c(s1)C(=O)c1c([C@H](C)O)csc1C2=O ZINC000001648665 180883719 /nfs/dbraw/zinc/88/37/19/180883719.db2.gz UCYRPWDOWLXJHZ-WDSKDSINSA-N 0 0 308.380 2.692 10 10 DFCERN CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(N)cc3)C[C@H]2C1 ZINC000143823036 398904062 /nfs/dbraw/zinc/90/40/62/398904062.db2.gz SKZOKOOXLKHNFU-STQMWFEESA-N 0 0 303.406 2.572 10 10 DFCERN Cc1ccc(N=NN(C)C)cc1S(=O)(=O)N1CCCCC1 ZINC000255964765 202911653 /nfs/dbraw/zinc/91/16/53/202911653.db2.gz BLMXSXGBTUPOGT-UHFFFAOYSA-N 0 0 310.423 2.730 10 10 DFCERN CCCOc1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1 ZINC000016904872 182063633 /nfs/dbraw/zinc/06/36/33/182063633.db2.gz POUOXSSVIKOPDL-RAXLEYEMSA-N 0 0 323.439 2.669 10 10 DFCERN O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCO ZINC000016904794 182063759 /nfs/dbraw/zinc/06/37/59/182063759.db2.gz HIEGNVNLRPGXMB-FLIBITNWSA-N 0 0 313.831 2.924 10 10 DFCERN Cc1ncsc1CCO[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000020010933 182177702 /nfs/dbraw/zinc/17/77/02/182177702.db2.gz OQMUWBBMEORRKP-LLVKDONJSA-N 0 0 305.403 2.620 10 10 DFCERN O=C(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000165538105 426123317 /nfs/dbraw/zinc/12/33/17/426123317.db2.gz OEDVZNBKDFPNOT-UHFFFAOYSA-N 0 0 300.226 2.569 10 10 DFCERN Nc1ccc(N2CCC(n3c4cccnc4[nH]c3=O)CC2)cc1 ZINC000584626597 337376000 /nfs/dbraw/zinc/37/60/00/337376000.db2.gz SNZDCNDPKAKDCV-UHFFFAOYSA-N 0 0 309.373 2.561 10 10 DFCERN Cc1cc(N2CCOC[C@H]2c2ccccc2)cc2c1OCC(=O)N2 ZINC000115884565 398756641 /nfs/dbraw/zinc/75/66/41/398756641.db2.gz ZYPHYLYKTWJTRQ-KRWDZBQOSA-N 0 0 324.380 2.904 10 10 DFCERN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccccc1O ZINC000005825921 181287209 /nfs/dbraw/zinc/28/72/09/181287209.db2.gz NTIHIBYDMYEJKO-NTEUORMPSA-N 0 0 315.369 2.721 10 10 DFCERN CCCOc1ccc(N2CCCC[C@@H]2CC(N)=O)c([N+](=O)[O-])c1 ZINC000145583465 398908277 /nfs/dbraw/zinc/90/82/77/398908277.db2.gz KUKAXUMSXWBRJB-GFCCVEGCSA-N 0 0 321.377 2.618 10 10 DFCERN COc1ccc(C(=O)[C@@H](C)Oc2ccc(N)cc2)c(OC)c1 ZINC000040353989 183056289 /nfs/dbraw/zinc/05/62/89/183056289.db2.gz UNWMVFUDVBFNMN-LLVKDONJSA-N 0 0 301.342 2.936 10 10 DFCERN C[C@H](O)c1cc2c(s1)C(=O)c1scc([C@H](C)O)c1C2=O ZINC000001652348 425584312 /nfs/dbraw/zinc/58/43/12/425584312.db2.gz SBHSPVCXPBMFDR-WDSKDSINSA-N 0 0 308.380 2.692 10 10 DFCERN Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000008030991 425659443 /nfs/dbraw/zinc/65/94/43/425659443.db2.gz NIRAWESWKACUMO-UHFFFAOYSA-N 0 0 315.804 2.885 10 10 DFCERN O=C(/C=C/c1ccc(O)c(O)c1O)OCCc1ccccc1 ZINC000001642252 398347004 /nfs/dbraw/zinc/34/70/04/398347004.db2.gz FNEKXKSALYUCNS-VQHVLOKHSA-N 0 0 300.310 2.603 10 10 DFCERN C[C@@H](C(N)=O)N(C)c1ccc(OCc2ccccc2F)cc1 ZINC000263584527 398434720 /nfs/dbraw/zinc/43/47/20/398434720.db2.gz VOTQFTLCUJYEIU-LBPRGKRZSA-N 0 0 302.349 2.715 10 10 DFCERN N[C@H](c1cccc(I)c1O)C(F)(F)F ZINC000072196091 191075080 /nfs/dbraw/zinc/07/50/80/191075080.db2.gz VKOOSLKKLDOXOJ-SSDOTTSWSA-N 0 0 317.048 2.559 10 10 DFCERN O=C1N=C(NCc2ccco2)SC1=Cc1cccc(O)c1 ZINC000004602320 181129232 /nfs/dbraw/zinc/12/92/32/181129232.db2.gz GOUSBQQSBRTCGO-JYRVWZFOSA-N 0 0 300.339 2.745 10 10 DFCERN O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1CCCO ZINC000016904792 182064027 /nfs/dbraw/zinc/06/40/27/182064027.db2.gz FRKYKFAGIUCVDO-FLIBITNWSA-N 0 0 313.831 2.924 10 10 DFCERN COc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O ZINC000013586384 425756139 /nfs/dbraw/zinc/75/61/39/425756139.db2.gz JODHJCLRVCCKFQ-UHFFFAOYSA-N 0 0 300.266 2.585 10 10 DFCERN Nc1ccc(N2CCC3(CC2)Nc2ccccc2NC3=O)cc1 ZINC000584649075 337380537 /nfs/dbraw/zinc/38/05/37/337380537.db2.gz VCUJWTCBPGYXJN-UHFFFAOYSA-N 0 0 308.385 2.672 10 10 DFCERN CCOC(=O)c1ccc(NC=C2SC(=S)N(C)C2=O)cc1 ZINC000618254551 399054031 /nfs/dbraw/zinc/05/40/31/399054031.db2.gz DZZWBLWKWTYLME-FLIBITNWSA-N 0 0 322.411 2.607 10 10 DFCERN O=C1/C(=C/N2CCCCC2)SC(=S)N1Cc1ccco1 ZINC000618255016 399054285 /nfs/dbraw/zinc/05/42/85/399054285.db2.gz MSZWXAXLEHSSPV-BENRWUELSA-N 0 0 308.428 2.967 10 10 DFCERN Nc1ccc(N2CC[C@H](N3Cc4ccccc4NC3=O)C2)cc1 ZINC000584621649 337374908 /nfs/dbraw/zinc/37/49/08/337374908.db2.gz AHRGJXUJRVUCLR-INIZCTEOSA-N 0 0 308.385 2.895 10 10 DFCERN COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC ZINC000096314284 398659260 /nfs/dbraw/zinc/65/92/60/398659260.db2.gz IEXJUAGDMAYINY-UHFFFAOYSA-N 0 0 322.405 2.761 10 10 DFCERN CCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000005952158 181300119 /nfs/dbraw/zinc/30/01/19/181300119.db2.gz JRMLFTVYSAQAKV-UHFFFAOYSA-N 0 0 320.341 2.704 10 10 DFCERN CN(C)c1ccc(CN(C)C(=O)C(C)(C)Br)cc1 ZINC000041729023 183218475 /nfs/dbraw/zinc/21/84/75/183218475.db2.gz SGVSTGFBXPRCEM-UHFFFAOYSA-N 0 0 313.239 2.885 10 10 DFCERN CN(C)c1ccc(OC2CC2)cc1I ZINC000095712402 276803582 /nfs/dbraw/zinc/80/35/82/276803582.db2.gz MRHAVTPRCXQGFD-UHFFFAOYSA-N 0 0 303.143 2.898 10 10 DFCERN Nc1nc(N)c(N=Nc2ccc(-c3ccccc3)cc2)c(N)n1 ZINC000584623220 337375246 /nfs/dbraw/zinc/37/52/46/337375246.db2.gz LBCGVVXSDXLNJL-GHVJWSGMSA-N 0 0 305.345 2.966 10 10 DFCERN COc1cc(=O)c2c(O)c(-c3ccc(O)c(O)c3)coc-2c1 ZINC000002558159 560124186 /nfs/dbraw/zinc/12/41/86/560124186.db2.gz OEYQBKYISMRWQB-UHFFFAOYSA-N 0 0 300.266 2.585 10 10 endogenous,in-man DFCERN COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O ZINC000002386257 560186985 /nfs/dbraw/zinc/18/69/85/560186985.db2.gz UWARRXZVZDFPQU-UHFFFAOYSA-N 0 0 300.266 2.585 10 10 biogenic,in-vitro DFCERN [NH3+][C@H](CF)c1cc(Br)cc(Br)c1[O-] ZINC000238683665 398378244 /nfs/dbraw/zinc/37/82/44/398378244.db2.gz AUWJRPWKVRWCBV-SSDOTTSWSA-N 0 0 312.964 2.887 10 10 DFCERN CCc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1 ZINC000003293316 181001724 /nfs/dbraw/zinc/00/17/24/181001724.db2.gz FVQJEUWLHKMVPI-UHFFFAOYSA-N 0 0 316.426 2.628 10 10 DFCERN Nc1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 ZINC000036962482 283663459 /nfs/dbraw/zinc/66/34/59/283663459.db2.gz YREIHFDYRYPTDG-UHFFFAOYSA-N 0 0 317.142 2.832 10 10 DFCERN CC(NC(C)(C)C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000017053768 182071307 /nfs/dbraw/zinc/07/13/07/182071307.db2.gz HHUXBMKCOCGEGZ-GXDHUFHOSA-N 0 0 316.361 2.979 10 10 DFCERN C[C@@H](CN1CCCC1)[NH2+]Cc1cccc(Br)c1[O-] ZINC000042598452 183289901 /nfs/dbraw/zinc/28/99/01/183289901.db2.gz RRGJJTQHSRRAMW-NSHDSACASA-N 0 0 313.239 2.729 10 10 DFCERN Cc1ccc(O)c([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000095982 292166197 /nfs/dbraw/zinc/16/61/97/292166197.db2.gz QMMIDOONHAEUNJ-YJBOKZPZSA-N 0 0 322.364 2.870 10 10 DFCERN NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001093524 425576059 /nfs/dbraw/zinc/57/60/59/425576059.db2.gz ZXRKIQCHCIPWIA-YVMONPNESA-N 0 0 315.217 2.524 10 10 DFCERN COc1cccc(C[N@H+](CCC(=O)[O-])Cc2ccccc2)c1O ZINC000692427254 604540412 /nfs/dbraw/zinc/54/04/12/604540412.db2.gz GYLNGTAUKPTRJG-UHFFFAOYSA-N 0 0 315.369 2.878 10 10 DFCERN CC(C)(C)Nc1nccc(C(=O)C(=O)c2ccc(F)cc2)n1 ZINC000038247902 398556632 /nfs/dbraw/zinc/55/66/32/398556632.db2.gz BBCKTRNCVVNRSC-UHFFFAOYSA-N 0 0 301.321 2.892 10 10 DFCERN Cc1cc(N2CCOC[C@@H]2c2ccccc2)cc2c1OCC(=O)N2 ZINC000115884568 398756698 /nfs/dbraw/zinc/75/66/98/398756698.db2.gz ZYPHYLYKTWJTRQ-QGZVFWFLSA-N 0 0 324.380 2.904 10 10 DFCERN Cc1ccc(S(=O)(=O)NN=c2[nH]c3ccccc3s2)cc1 ZINC000006214560 181319757 /nfs/dbraw/zinc/31/97/57/181319757.db2.gz FCSKNELGVMFULC-UHFFFAOYSA-N 0 0 319.411 2.910 10 10 DFCERN CCN1C(=O)/C(=C(C)/C=C2\SCCN2C)SC1=S ZINC000031320040 182611796 /nfs/dbraw/zinc/61/17/96/182611796.db2.gz LOQHVCVQRNEXDJ-XOHWUJONSA-N 0 0 300.474 2.661 10 10 DFCERN COc1ccc(O)c(C[N@H+](CCC(=O)[O-])Cc2ccccc2)c1 ZINC000692446123 605230893 /nfs/dbraw/zinc/23/08/93/605230893.db2.gz QBZRKTJEYSHGBW-UHFFFAOYSA-N 0 0 315.369 2.878 10 10 DFCERN CN(C)c1ccc(OC2CC2)c(I)c1 ZINC000095727304 185383345 /nfs/dbraw/zinc/38/33/45/185383345.db2.gz JIHYPNXDKLDYBD-UHFFFAOYSA-N 0 0 303.143 2.898 10 10 DFCERN Cc1ccc(CN2CCN(Cc3ccc(C)cc3O)C2)c(O)c1 ZINC000090377473 185293354 /nfs/dbraw/zinc/29/33/54/185293354.db2.gz YHCDSTTVFGAJBN-UHFFFAOYSA-N 0 0 312.413 2.990 10 10 DFCERN COc1ccc(C(=O)COc2ccc(N)cc2)c(OC)c1OC ZINC000040353954 183056141 /nfs/dbraw/zinc/05/61/41/183056141.db2.gz QOLCPLNNWZIVFI-UHFFFAOYSA-N 0 0 317.341 2.556 10 10 DFCERN O=C1c2ccccc2C(=O)c2c(O)c(Br)cc(O)c21 ZINC000005934720 285022707 /nfs/dbraw/zinc/02/27/07/285022707.db2.gz BPUAQNKWCBCCAA-UHFFFAOYSA-N 0 0 319.110 2.636 10 10 DFCERN Cc1ccc(O)c([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000095987 292166224 /nfs/dbraw/zinc/16/62/24/292166224.db2.gz QMMIDOONHAEUNJ-CRAIPNDOSA-N 0 0 322.364 2.870 10 10 DFCERN O=C1c2cccc(O)c2C(=O)c2c(O)c3ccccc3c(O)c21 ZINC000031555357 398518289 /nfs/dbraw/zinc/51/82/89/398518289.db2.gz VRZWXDVEISNQSP-UHFFFAOYSA-N 0 0 306.273 2.732 10 10 DFCERN Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000003784909 181045945 /nfs/dbraw/zinc/04/59/45/181045945.db2.gz AESMRHCYHARBLU-ZDUSSCGKSA-N 0 0 316.309 2.832 10 10 investigational DFCERN O=C(Cn1c(=O)oc2ccc(Cl)cc21)c1ccc(O)c(O)c1 ZINC000004753937 181148433 /nfs/dbraw/zinc/14/84/33/181148433.db2.gz HTRULPQQIAOXIQ-UHFFFAOYSA-N 0 0 319.700 2.542 10 10 DFCERN CCCn1c(C)nc2c([O-])c(C[NH+]3CCCCC3)ccc2c1=O ZINC000039124455 284127733 /nfs/dbraw/zinc/12/77/33/284127733.db2.gz PIUWYOYULLHBQR-UHFFFAOYSA-N 0 0 315.417 2.806 10 10 DFCERN COc1cccc2c1OCC(C=C1SC(=S)NC1=O)=C2 ZINC000006452412 181342016 /nfs/dbraw/zinc/34/20/16/181342016.db2.gz RIBYGDJSSRSCHU-WDZFZDKYSA-N 0 0 305.380 2.503 10 10 DFCERN N=NC(=O)C1=CCN(CC(=O)c2ccc([N+](=O)[O-])cc2)C=C1 ZINC000334160760 257262293 /nfs/dbraw/zinc/26/22/93/257262293.db2.gz LSZBYUQUNAQBOB-UHFFFAOYSA-N 0 0 300.274 2.921 10 10 DFCERN C[C@@H](O)c1cc2c(s1)C(=O)c1c([C@H](C)O)csc1C2=O ZINC000001648666 425585369 /nfs/dbraw/zinc/58/53/69/425585369.db2.gz UCYRPWDOWLXJHZ-NTSWFWBYSA-N 0 0 308.380 2.692 10 10 DFCERN Nc1ccc(Oc2cc(NC3CCC(O)CC3)ncn2)cc1 ZINC000149604179 426259653 /nfs/dbraw/zinc/25/96/53/426259653.db2.gz HTNYYXSSFXAJQO-UHFFFAOYSA-N 0 0 300.362 2.567 10 10 DFCERN CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1 ZINC000004921812 276178123 /nfs/dbraw/zinc/17/81/23/276178123.db2.gz XVNMFSOURSZTDG-WRBCWBSPSA-N 0 0 306.325 2.629 10 10 DFCERN CN(C)c1ccc(/C=C2/N=C(c3ccccc3F)NC2=O)cc1 ZINC000104974735 276881464 /nfs/dbraw/zinc/88/14/64/276881464.db2.gz ZTKDTELKHGREKM-LFIBNONCSA-N 0 0 309.344 2.809 10 10 DFCERN COc1ccc([C@H]2OCCc3cc(O)c(O)cc32)cc1OC ZINC000090526840 185300575 /nfs/dbraw/zinc/30/05/75/185300575.db2.gz AOGJDKDWUYMSER-QGZVFWFLSA-N 0 0 302.326 2.777 10 10 DFCERN COc1ccc(-c2n[nH]c(Cc3ccc(N)cc3)n2)cc1OC ZINC000072236634 191081092 /nfs/dbraw/zinc/08/10/92/191081092.db2.gz SPGZTBOCLZCZCM-UHFFFAOYSA-N 0 0 310.357 2.662 10 10 DFCERN CC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(N)cc3)C[C@H]2C1 ZINC000143822617 398904105 /nfs/dbraw/zinc/90/41/05/398904105.db2.gz SKZOKOOXLKHNFU-BETUJISGSA-N 0 0 303.406 2.572 10 10 DFCERN CCOCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000038652006 183005800 /nfs/dbraw/zinc/00/58/00/183005800.db2.gz GODGYFLEIWJTOK-UHFFFAOYSA-N 0 0 311.337 2.616 10 10 DFCERN C[C@@H](O)c1csc2c1C(=O)c1sc([C@H](C)O)cc1C2=O ZINC000001648663 425585435 /nfs/dbraw/zinc/58/54/35/425585435.db2.gz UCYRPWDOWLXJHZ-RITPCOANSA-N 0 0 308.380 2.692 10 10 DFCERN CNC(=O)[N@@+]([O-])(c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC(=S)C1 ZINC000584652035 337380968 /nfs/dbraw/zinc/38/09/68/337380968.db2.gz PAEBTMWBTUWXDI-BDJLRTHQSA-N 0 0 309.347 2.662 10 10 DFCERN [NH3+][C@@H](CF)c1c([O-])cc(Br)cc1Br ZINC000238572094 398378173 /nfs/dbraw/zinc/37/81/73/398378173.db2.gz WGMSWQWZULDYLW-LURJTMIESA-N 0 0 312.964 2.887 10 10 DFCERN CC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O ZINC000019867689 182157885 /nfs/dbraw/zinc/15/78/85/182157885.db2.gz ZQCHBQYQSKRNMK-UHFFFAOYSA-N 0 0 315.442 2.728 10 10 DFCERN CC(C)CC(=O)NN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000003079099 190617262 /nfs/dbraw/zinc/61/72/62/190617262.db2.gz QKKQJFJTMHWYLV-XFXZXTDPSA-N 0 0 320.439 2.965 10 10 DFCERN N[C@H](c1cc(I)ccc1O)C(F)(F)F ZINC000072196093 191074804 /nfs/dbraw/zinc/07/48/04/191074804.db2.gz WREKKGBPPSHXSP-SSDOTTSWSA-N 0 0 317.048 2.559 10 10 DFCERN CC1=NN(c2nc(C)cc(C)n2)C(=O)C1=CNc1ccccc1 ZINC000017031556 182069445 /nfs/dbraw/zinc/06/94/45/182069445.db2.gz AZRDUGDQQSEEHO-GDNBJRDFSA-N 0 0 307.357 2.812 10 10 DFCERN O=C1C(=O)c2c(nc3ccc(Cl)cc3[n+]2[O-])-c2ccccc21 ZINC000096336143 284780168 /nfs/dbraw/zinc/78/01/68/284780168.db2.gz WKJZNVULKJYBLX-UHFFFAOYSA-N 0 0 310.696 2.568 10 10 DFCERN Cc1ccc(C(=O)NC2(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000226297292 426617657 /nfs/dbraw/zinc/61/76/57/426617657.db2.gz XDCDOTRJCZJXPB-UHFFFAOYSA-N 0 0 313.740 2.739 10 10 DFCERN CCOC(=O)C[C@@H]1SC(=S)N(C2CCCCC2)C1=O ZINC000255187618 279562012 /nfs/dbraw/zinc/56/20/12/279562012.db2.gz FRDYGQGODZWDBH-JTQLQIEISA-N 0 0 301.433 2.501 10 10 DFCERN CC[C@@H]1SC(=S)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000003615743 181041388 /nfs/dbraw/zinc/04/13/88/181041388.db2.gz VEAMJGBDKDCNFI-LBPRGKRZSA-N 0 0 311.428 2.843 10 10 DFCERN CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(O)cc2)S1 ZINC000005045486 181196028 /nfs/dbraw/zinc/19/60/28/181196028.db2.gz UDHWCWJKBJIIJV-YRNVUSSQSA-N 0 0 323.395 2.659 10 10 DFCERN COc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC ZINC000013586382 425757639 /nfs/dbraw/zinc/75/76/39/425757639.db2.gz AHNQLBUZUYKOGF-UHFFFAOYSA-N 0 0 314.293 2.888 10 10 DFCERN CCN1CCS/C1=C\C=C1/SC(=S)N(CC)C1=O ZINC000001803705 276393288 /nfs/dbraw/zinc/39/32/88/276393288.db2.gz RNWPBDIQIZTRHE-OZDSWYPASA-N 0 0 300.474 2.661 10 10 DFCERN Cn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccco2)cn1 ZINC000035678318 279324458 /nfs/dbraw/zinc/32/44/58/279324458.db2.gz YITYFOACMWFBGY-GDNBJRDFSA-N 0 0 318.336 2.848 10 10 DFCERN O=C1COc2ccc(N3CCOC[C@@H]3c3ccccc3)cc2N1 ZINC000115888533 398756634 /nfs/dbraw/zinc/75/66/34/398756634.db2.gz BTIJTIZKSUGYMC-MRXNPFEDSA-N 0 0 310.353 2.595 10 10 DFCERN CCc1ccc(/C=C2\SC(=S)N(CCCO)C2=O)cc1 ZINC000016904752 182064030 /nfs/dbraw/zinc/06/40/30/182064030.db2.gz WWEZQIFMBGUFCX-RAXLEYEMSA-N 0 0 307.440 2.833 10 10 DFCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CN2CCC1CC2 ZINC000020022865 182179973 /nfs/dbraw/zinc/17/99/73/182179973.db2.gz SOPWUIMHHFGNDO-CYBMUJFWSA-N 0 0 301.217 2.883 10 10 DFCERN O=C(C[C@H]1c2ccccc2C(=O)C1=O)N1CCc2ccccc2C1 ZINC000020428704 182216312 /nfs/dbraw/zinc/21/63/12/182216312.db2.gz ANXJMYQCSUCIMM-KRWDZBQOSA-N 0 0 319.360 2.511 10 10 DFCERN C[C@H](CN1CCCC1)[NH2+]Cc1cccc(Br)c1[O-] ZINC000042598455 183289719 /nfs/dbraw/zinc/28/97/19/183289719.db2.gz RRGJJTQHSRRAMW-LLVKDONJSA-N 0 0 313.239 2.729 10 10 DFCERN Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000008030988 425659438 /nfs/dbraw/zinc/65/94/38/425659438.db2.gz LJDYRQMRRDEPGI-UHFFFAOYSA-N 0 0 315.804 2.885 10 10 DFCERN C[C@]1(c2ccccc2)CN(c2ccc3c(c2)NC(=O)CO3)CCO1 ZINC000115884646 398756428 /nfs/dbraw/zinc/75/64/28/398756428.db2.gz KKALPQAUEVJWBD-LJQANCHMSA-N 0 0 324.380 2.770 10 10 DFCERN COc1cc(OC)c2c(c1)oc(=O)cc2-c1ccc(O)c(O)c1 ZINC000013340172 181845468 /nfs/dbraw/zinc/84/54/68/181845468.db2.gz WRWXEWJZGBTCEB-UHFFFAOYSA-N 0 0 314.293 2.888 10 10 DFCERN CCN(CC)c1ccc(C=C2SC(=S)NC2=O)c(O)c1 ZINC000016678428 182057479 /nfs/dbraw/zinc/05/74/79/182057479.db2.gz CJCFRERQOQYCMK-GHXNOFRVSA-N 0 0 308.428 2.727 10 10 DFCERN CCCCN1C(=O)/C(=C2\SCCN2CC)SC1=S ZINC000038635465 183005624 /nfs/dbraw/zinc/00/56/24/183005624.db2.gz WCVARNXWMKUGKY-PKNBQFBNSA-N 0 0 302.490 2.885 10 10 DFCERN CCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000013454701 425754664 /nfs/dbraw/zinc/75/46/64/425754664.db2.gz MUSZNTFYBZBCCZ-UHFFFAOYSA-N 0 0 312.321 2.970 10 10 DFCERN COc1ccc([C@@H]2OCCc3cc(O)c(O)cc32)cc1OC ZINC000090526848 185300639 /nfs/dbraw/zinc/30/06/39/185300639.db2.gz AOGJDKDWUYMSER-KRWDZBQOSA-N 0 0 302.326 2.777 10 10 DFCERN CCCOc1ccc(N2CCCC[C@H]2CC(N)=O)c([N+](=O)[O-])c1 ZINC000145583677 398908326 /nfs/dbraw/zinc/90/83/26/398908326.db2.gz KUKAXUMSXWBRJB-LBPRGKRZSA-N 0 0 321.377 2.618 10 10 DFCERN Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCC[C@@]3(C)CO ZINC000006072096 181310572 /nfs/dbraw/zinc/31/05/72/181310572.db2.gz VIDDDTBBUDIKKK-IBGZPJMESA-N 0 0 310.349 2.950 10 10 biogenic,in-vitro DFCERN CN(C)c1ccc(C=C2NC(c3cccc(F)c3)=NC2=O)cc1 ZINC000006247457 181322867 /nfs/dbraw/zinc/32/28/67/181322867.db2.gz JXXCNOHGLCZGLJ-MHWRWJLKSA-N 0 0 309.344 2.809 10 10 DFCERN CCOC(=O)C[C@@H]1SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000255188943 202907996 /nfs/dbraw/zinc/90/79/96/202907996.db2.gz MSLFMXZBAZJCOC-PWSUYJOCSA-N 0 0 323.439 2.930 10 10 DFCERN NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000016904990 182063918 /nfs/dbraw/zinc/06/39/18/182063918.db2.gz RZZPNLZCIPRIMQ-YVMONPNESA-N 0 0 315.217 2.524 10 10 DFCERN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1cc2ccccc2o1 ZINC000021024337 182261252 /nfs/dbraw/zinc/26/12/52/182261252.db2.gz NQCKGCHTJSOOGT-UHFFFAOYSA-N 0 0 319.320 2.913 10 10 DFCERN COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(SC)cc1 ZINC000006172102 262502880 /nfs/dbraw/zinc/50/28/80/262502880.db2.gz SAVWHZZWSBDIFK-UKTHLTGXSA-N 0 0 303.383 2.711 10 10 DFCERN Nc1ccc(N2CCC3(CC2)Oc2ccccc2NC3=O)cc1 ZINC000584649147 337380488 /nfs/dbraw/zinc/38/04/88/337380488.db2.gz WRQKJADJJZJRCN-UHFFFAOYSA-N 0 0 309.369 2.639 10 10 DFCERN C[C@@H](O)c1csc2c1C(=O)c1cc([C@H](C)O)sc1C2=O ZINC000001652346 180884396 /nfs/dbraw/zinc/88/43/96/180884396.db2.gz SBHSPVCXPBMFDR-RITPCOANSA-N 0 0 308.380 2.692 10 10 DFCERN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C[C@@H]1CCCO1 ZINC000002320991 296312548 /nfs/dbraw/zinc/31/25/48/296312548.db2.gz AWFVCJJDTXVPDE-OXBCTQFSSA-N 0 0 321.423 2.772 10 10 DFCERN CC(=O)Nc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1 ZINC000020289279 277064769 /nfs/dbraw/zinc/06/47/69/277064769.db2.gz NNJSOJSGPSVSTL-GXDHUFHOSA-N 0 0 315.398 2.711 10 10 DFCERN CNC(=O)[N@+]([O-])(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC(=S)C1 ZINC000584652040 337381004 /nfs/dbraw/zinc/38/10/04/337381004.db2.gz PAEBTMWBTUWXDI-ZBEGNZNMSA-N 0 0 309.347 2.662 10 10 DFCERN COc1ccc(O)c([C@@H](c2cccs2)N2CCOCC2)c1 ZINC000032601761 398534071 /nfs/dbraw/zinc/53/40/71/398534071.db2.gz SEHQPSFHVGGIRV-INIZCTEOSA-N 0 0 305.399 2.884 10 10 DFCERN COc1cc([C@H](O)COc2ccc(N)cc2)c(OC)cc1C ZINC000040352034 183056143 /nfs/dbraw/zinc/05/61/43/183056143.db2.gz VZERLRIKNFZJKZ-OAHLLOKOSA-N 0 0 303.358 2.707 10 10 DFCERN Nc1ccc(N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000051171091 134762154 /nfs/dbraw/zinc/76/21/54/134762154.db2.gz PVHXZBIMPWXITF-UHFFFAOYSA-N 0 0 321.833 2.946 10 10 DFCERN CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(N)cc2)n1 ZINC000000366117 425556303 /nfs/dbraw/zinc/55/63/03/425556303.db2.gz OKPBHOMKHJMBEX-UHFFFAOYSA-N 0 0 302.382 2.887 10 10 DFCERN COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(C)c(O)c1C2=O ZINC000014779947 425774847 /nfs/dbraw/zinc/77/48/47/425774847.db2.gz RYXFQWVOTANTTC-UHFFFAOYSA-N 0 0 312.321 2.802 10 10 DFCERN CCOc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O ZINC000014757011 425774894 /nfs/dbraw/zinc/77/48/94/425774894.db2.gz HWUIYLCRDRBZIO-UHFFFAOYSA-N 0 0 314.293 2.976 10 10 DFCERN Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2 ZINC000000004749 560126664 /nfs/dbraw/zinc/12/66/64/560126664.db2.gz AESMRHCYHARBLU-CYBMUJFWSA-N 0 0 316.309 2.832 10 10 biogenic,investigational DFCERN O=C(/C=C/c1cc(O)c(O)c(O)c1)OCCc1ccccc1 ZINC000001644296 398346908 /nfs/dbraw/zinc/34/69/08/398346908.db2.gz COUZOAATCDRXRK-VOTSOKGWSA-N 0 0 300.310 2.603 10 10 DFCERN Nc1cccc2c1C(=O)c1c(O)c3ccccc3c(O)c1C2=O ZINC000005086511 398350539 /nfs/dbraw/zinc/35/05/39/398350539.db2.gz GMFQZOJLRGORRD-UHFFFAOYSA-N 0 0 305.289 2.609 10 10 DFCERN Cc1ccc(CCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1 ZINC000008906618 190632870 /nfs/dbraw/zinc/63/28/70/190632870.db2.gz HJGDVMMUOXYCEL-UHFFFAOYSA-N 0 0 321.380 2.794 10 10 DFCERN Cc1cc(Br)cn(CCOc2ccc(N)cc2)c1=O ZINC000057839440 184056700 /nfs/dbraw/zinc/05/67/00/184056700.db2.gz OORXENXYLLXYLZ-UHFFFAOYSA-N 0 0 323.190 2.580 10 10 DFCERN CCOC(=O)C[C@H]1SC(=S)N(C2CCCCC2)C1=O ZINC000255187619 279565657 /nfs/dbraw/zinc/56/56/57/279565657.db2.gz FRDYGQGODZWDBH-SNVBAGLBSA-N 0 0 301.433 2.501 10 10 DFCERN COc1cc2oc(=O)cc(-c3ccc(O)c(O)c3)c2cc1O ZINC000013340180 560214642 /nfs/dbraw/zinc/21/46/42/560214642.db2.gz IGHVYQBBZBLNDW-UHFFFAOYSA-N 0 0 300.266 2.585 10 10 biogenic,in-vitro DFCERN N[C@H](c1ccc(I)cc1O)C(F)(F)F ZINC000072196095 191074922 /nfs/dbraw/zinc/07/49/22/191074922.db2.gz WEBNDFAWCOHOTA-SSDOTTSWSA-N 0 0 317.048 2.559 10 10 DFCERN CC(C)N1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000002287413 275623647 /nfs/dbraw/zinc/62/36/47/275623647.db2.gz KAZTZGSRUMJEKJ-ZHACJKMWSA-N 0 0 304.396 2.619 10 10 DFCERN N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC=CN21 ZINC000006140261 295023588 /nfs/dbraw/zinc/02/35/88/295023588.db2.gz SRERZXVDVJILHR-HGWDMYKUSA-N 0 0 323.333 2.570 10 10 DFCERN O=C1c2ccccc2C(=O)N1Cc1c(=O)ccc2ccc[nH]c1-2 ZINC000584619146 337373370 /nfs/dbraw/zinc/37/33/70/337373370.db2.gz IOCOUQGDSHZNLJ-UHFFFAOYSA-N 0 0 304.305 2.737 10 10 DFCERN Nc1nc(N)c(N=Nc2ccccc2-c2ccccc2)c(N)n1 ZINC000584623535 337375188 /nfs/dbraw/zinc/37/51/88/337375188.db2.gz YPHOLWYZLRVFLO-GHVJWSGMSA-N 0 0 305.345 2.966 10 10 DFCERN Cc1cc(F)cc(C)c1S(=O)(=O)NCCc1ccc(N)cc1 ZINC000262551324 341524718 /nfs/dbraw/zinc/52/47/18/341524718.db2.gz SNAISLDJMZLONM-UHFFFAOYSA-N 0 0 322.405 2.546 10 10 DFCERN COc1cc(OC)cc(-c2cc3ccc(O)c(O)c3oc2=O)c1 ZINC000090528007 185300605 /nfs/dbraw/zinc/30/06/05/185300605.db2.gz AEWPDUDMTXTXRN-UHFFFAOYSA-N 0 0 314.293 2.888 10 10 DFCERN COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1OC ZINC000013732208 398388264 /nfs/dbraw/zinc/38/82/64/398388264.db2.gz RNZTZLFUUAUBOO-UHFFFAOYSA-N 0 0 303.314 2.505 10 10 DFCERN CN(C(=O)c1cncc(Br)c1)c1ccc(N)cc1 ZINC000034957892 398550056 /nfs/dbraw/zinc/55/00/56/398550056.db2.gz JLOFREXKLJLWHA-UHFFFAOYSA-N 0 0 306.163 2.703 10 10 DFCERN O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(F)(F)F ZINC000005379225 181236468 /nfs/dbraw/zinc/23/64/68/181236468.db2.gz CDSVEUZALKZMDW-UHFFFAOYSA-N 0 0 319.238 2.963 10 10 DFCERN Cn1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cn1 ZINC000035678268 182785369 /nfs/dbraw/zinc/78/53/69/182785369.db2.gz QLULRUVWBJXNFK-QPEQYQDCSA-N 0 0 315.423 2.822 10 10 DFCERN Ic1ccccc1/N=N/N1CCOCC1 ZINC000584609637 337372098 /nfs/dbraw/zinc/37/20/98/337372098.db2.gz LYIRDDZZLQFPKW-OUKQBFOZSA-N 0 0 317.130 2.622 10 10 DFCERN COc1ccc(O)c([C@H](c2cccs2)N2CCOCC2)c1 ZINC000032601758 398534092 /nfs/dbraw/zinc/53/40/92/398534092.db2.gz SEHQPSFHVGGIRV-MRXNPFEDSA-N 0 0 305.399 2.884 10 10 DFCERN COc1cccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)c1O ZINC000006308754 181328722 /nfs/dbraw/zinc/32/87/22/181328722.db2.gz FYZURXRSSLBZOA-UHFFFAOYSA-N 0 0 320.341 2.647 10 10 DFCERN O=C(NCCc1ccccc1)c1cc2ccc(O)c(=O)c-2c[nH]1 ZINC000006574995 181356224 /nfs/dbraw/zinc/35/62/24/181356224.db2.gz CEUNWOFTYKAWDL-UHFFFAOYSA-N 0 0 308.337 2.619 10 10 DFCERN CC1(C)OC(=O)C(=CNc2cccc(-c3ccccc3)n2)C(=O)O1 ZINC000199793969 399199737 /nfs/dbraw/zinc/19/97/37/399199737.db2.gz YEKBKUGQNKOLBB-UHFFFAOYSA-N 0 0 324.336 2.881 10 10 DFCERN Nc1ccc(OCCCn2cnc3sccc3c2=O)cc1 ZINC000036671580 182834949 /nfs/dbraw/zinc/83/49/49/182834949.db2.gz VBRLDCOUAOYCBO-UHFFFAOYSA-N 0 0 301.371 2.509 10 10 DFCERN CC(C)CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000002507751 275569600 /nfs/dbraw/zinc/56/96/00/275569600.db2.gz SUHLHNBYPCPPTN-VAWYXSNFSA-N 0 0 318.423 2.866 10 10 DFCERN Cc1ccc(O)c([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000095985 301654844 /nfs/dbraw/zinc/65/48/44/301654844.db2.gz QMMIDOONHAEUNJ-MAUKXSAKSA-N 0 0 322.364 2.870 10 10 DFCERN O=C1c2ccccc2C(=O)N1Cc1ccc2cnccc2c1O ZINC000584619251 337373345 /nfs/dbraw/zinc/37/33/45/337373345.db2.gz QPMDUUUWHFNKRA-UHFFFAOYSA-N 0 0 304.305 2.737 10 10 DFCERN Nc1nc(N)c(N=Nc2cccc(-c3ccccc3)c2)c(N)n1 ZINC000584623103 337375163 /nfs/dbraw/zinc/37/51/63/337375163.db2.gz DSEOKDLIOVHLBM-GHVJWSGMSA-N 0 0 305.345 2.966 10 10 DFCERN O=C1c2ccccc2C(=O)N1Cc1c(O)ccc2ncccc21 ZINC000039318111 398559028 /nfs/dbraw/zinc/55/90/28/398559028.db2.gz HJEAFWXZCFGVRV-UHFFFAOYSA-N 0 0 304.305 2.737 10 10 DFCERN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCO)C1=O ZINC000016904926 182063674 /nfs/dbraw/zinc/06/36/74/182063674.db2.gz VLPDLTKMXDKVMM-QXGKOBNPSA-N 0 0 305.424 2.826 10 10 DFCERN O=C1NC(C2CCCCC2)=C2C(=O)NC(C3CCCCC3)=C12 ZINC000100485893 193800528 /nfs/dbraw/zinc/80/05/28/193800528.db2.gz XUEMQQSQDNKUPR-UHFFFAOYSA-N 0 0 300.402 2.915 10 10 DFCERN Cc1cc(NC=C2SC(=S)N(c3ccccc3)C2=O)no1 ZINC000618254954 430593548 /nfs/dbraw/zinc/59/35/48/430593548.db2.gz KTMDRNUQLSKHOF-FLIBITNWSA-N 0 0 317.395 3.301 10 10 DFCERN Nc1ccc(N2CC[C@@H](N3Cc4ccccc4NC3=O)C2)cc1 ZINC000584621653 337374939 /nfs/dbraw/zinc/37/49/39/337374939.db2.gz AHRGJXUJRVUCLR-MRXNPFEDSA-N 0 0 308.385 2.895 10 10 DFCERN CNC(=O)[N@+]([O-])(c1ccc([N+](=O)[O-])cc1)[C@@H]1CCC(=S)C1 ZINC000584652037 337380958 /nfs/dbraw/zinc/38/09/58/337380958.db2.gz PAEBTMWBTUWXDI-BZNIZROVSA-N 0 0 309.347 2.662 10 10 DFCERN COc1ccc(N2CCn3c4ccc([N+](=O)[O-])cc4nc3C2)cc1 ZINC000013003270 536707404 /nfs/dbraw/zinc/70/74/04/536707404.db2.gz POAPRTJUAHNRBJ-UHFFFAOYSA-N 0 0 324.340 2.973 10 10 DFCERN O=C(/C=C/c1cc(O)c(O)cc1O)OCCc1ccccc1 ZINC000001642254 398346988 /nfs/dbraw/zinc/34/69/88/398346988.db2.gz QJEKLVWUQDJCQE-VOTSOKGWSA-N 0 0 300.310 2.603 10 10 DFCERN O=C1c2ccccc2C(=O)C1(O)c1cc2c(cc1O)CCCC2 ZINC000033865948 398547484 /nfs/dbraw/zinc/54/74/84/398547484.db2.gz LIHBOJAEHCOVJI-UHFFFAOYSA-N 0 0 308.333 2.538 10 10 DFCERN CCCOc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1OC ZINC000005469427 181247465 /nfs/dbraw/zinc/24/74/65/181247465.db2.gz GVDKIPGBEJREPU-WQLSENKSSA-N 0 0 324.427 2.559 10 10 DFCERN CC(=O)Nc1ccc(C(=O)C(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000005856639 181289827 /nfs/dbraw/zinc/28/98/27/181289827.db2.gz KZECPWWDGWIPTL-UHFFFAOYSA-N 0 0 324.336 2.669 10 10 DFCERN COc1cccc2c1OCC(/C=C1\SC(=S)N(C)C1=O)=C2 ZINC000006578446 181356179 /nfs/dbraw/zinc/35/61/79/181356179.db2.gz GATRUGCGPUMQIF-GHXNOFRVSA-N 0 0 319.407 2.845 10 10 DFCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1CN2CCC1CC2 ZINC000020022867 182179578 /nfs/dbraw/zinc/17/95/78/182179578.db2.gz SOPWUIMHHFGNDO-ZDUSSCGKSA-N 0 0 301.217 2.883 10 10 DFCERN Cc1cccc(C(=O)NC2(Cl)C(=O)c3ccccc3C2=O)c1 ZINC000226297306 426618534 /nfs/dbraw/zinc/61/85/34/426618534.db2.gz YHSLOUDNBBETQF-UHFFFAOYSA-N 0 0 313.740 2.739 10 10 DFCERN COc1ccc(-c2cc3ccc(O)c(O)c3oc2=O)cc1OC ZINC000090526748 185300167 /nfs/dbraw/zinc/30/01/67/185300167.db2.gz FZQHOXHYLJVCAW-UHFFFAOYSA-N 0 0 314.293 2.888 10 10 DFCERN CCc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O ZINC000090415623 185295156 /nfs/dbraw/zinc/29/51/56/185295156.db2.gz DKLDXUIAHRMKGO-UHFFFAOYSA-N 0 0 314.293 2.845 10 10 DFCERN CC(=O)Oc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1 ZINC000165259844 398992031 /nfs/dbraw/zinc/99/20/31/398992031.db2.gz MNBSTKZBQBRJGC-UHFFFAOYSA-N 0 0 311.385 2.521 10 10 DFCERN CCN(CC)c1ccc(C=C2NC(=S)N(CC)C2=O)cc1 ZINC000033294222 182701482 /nfs/dbraw/zinc/70/14/82/182701482.db2.gz IZHOPYPVXILENA-SDNWHVSQSA-N 0 0 303.431 2.610 10 10 DFCERN CNc1ccc(NCCCOC)c2c1C(=O)c1ccccc1C2=O ZINC000038646082 183005625 /nfs/dbraw/zinc/00/56/25/183005625.db2.gz IUEBRWKNLMXYOE-UHFFFAOYSA-N 0 0 324.380 2.952 10 10 DFCERN CCn1c(I)cc2cc(O)c(O)cc21 ZINC000089203715 276711295 /nfs/dbraw/zinc/71/12/95/276711295.db2.gz CQJPMXZTTMQJEW-UHFFFAOYSA-N 0 0 303.099 2.677 10 10 DFCERN O=C1NC(=S)S/C1=C/c1cccc(Br)c1O ZINC000575327260 430078993 /nfs/dbraw/zinc/07/89/93/430078993.db2.gz IKDOGJKCTBSNHK-QPJJXVBHSA-N 0 0 316.201 2.644 10 10 DFCERN N[C@@H](c1ccc(I)cc1O)C(F)(F)F ZINC000072196096 295295999 /nfs/dbraw/zinc/29/59/99/295295999.db2.gz WEBNDFAWCOHOTA-ZETCQYMHSA-N 0 0 317.048 2.559 10 10 DFCERN CNC(=O)[N@@+]([O-])(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC(=S)C1 ZINC000584652039 337380966 /nfs/dbraw/zinc/38/09/66/337380966.db2.gz PAEBTMWBTUWXDI-MEDUHNTESA-N 0 0 309.347 2.662 10 10 DFCERN [NH3+][C@H](CF)c1c([O-])cc(Br)cc1Br ZINC000238683538 398378306 /nfs/dbraw/zinc/37/83/06/398378306.db2.gz WGMSWQWZULDYLW-ZCFIWIBFSA-N 0 0 312.964 2.887 10 10 DFCERN N[C@@H](c1cccc(I)c1O)C(F)(F)F ZINC000072196092 191074584 /nfs/dbraw/zinc/07/45/84/191074584.db2.gz VKOOSLKKLDOXOJ-ZETCQYMHSA-N 0 0 317.048 2.559 10 10 DFCERN CC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(N)cc3)C[C@@H]2C1 ZINC000143822809 398904023 /nfs/dbraw/zinc/90/40/23/398904023.db2.gz SKZOKOOXLKHNFU-CHWSQXEVSA-N 0 0 303.406 2.572 10 10 DFCERN CCOc1cccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)c1 ZINC000021024147 182261740 /nfs/dbraw/zinc/26/17/40/182261740.db2.gz SNZTXBFKLHJXRT-UHFFFAOYSA-N 0 0 323.352 2.566 10 10 DFCERN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C[C@H]1CCCO1 ZINC000002320989 296312830 /nfs/dbraw/zinc/31/28/30/296312830.db2.gz AWFVCJJDTXVPDE-FMNNIJNLSA-N 0 0 321.423 2.772 10 10 DFCERN Nc1ccc(OCCCn2cccc(Br)c2=O)cc1 ZINC000057839358 184056411 /nfs/dbraw/zinc/05/64/11/184056411.db2.gz YTJWVHMUJARPPU-UHFFFAOYSA-N 0 0 323.190 2.662 10 10 DFCERN CN1C(=O)/C(=C\C=C\c2ccccc2[N+](=O)[O-])SC1=S ZINC000059418005 184138397 /nfs/dbraw/zinc/13/83/97/184138397.db2.gz IZBRDEYATBIXIS-JRRWEWNMSA-N 0 0 306.368 2.982 10 10 DFCERN O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CCCO ZINC000003069450 425608131 /nfs/dbraw/zinc/60/81/31/425608131.db2.gz OFFRYFUHFNUTMC-FLIBITNWSA-N 0 0 313.831 2.924 10 10 DFCERN Cc1cccc2[nH]c(CCC(=O)NCCc3ccc(N)cc3)nc21 ZINC000262589524 427363648 /nfs/dbraw/zinc/36/36/48/427363648.db2.gz ZFZDXGFPWDWVRU-UHFFFAOYSA-N 0 0 322.412 2.745 10 10 DFCERN O=C1COc2ccc(N3CCOC[C@H]3c3ccccc3)cc2N1 ZINC000115888522 398756540 /nfs/dbraw/zinc/75/65/40/398756540.db2.gz BTIJTIZKSUGYMC-INIZCTEOSA-N 0 0 310.353 2.595 10 10 DFCERN C[C@@]1(c2ccccc2)CN(c2ccc3c(c2)NC(=O)CO3)CCO1 ZINC000115884649 398756711 /nfs/dbraw/zinc/75/67/11/398756711.db2.gz KKALPQAUEVJWBD-IBGZPJMESA-N 0 0 324.380 2.770 10 10 DFCERN COc1ccc2nc3c(c(C)c2c1)C(=O)c1ncccc1C3=O ZINC000142304109 398897671 /nfs/dbraw/zinc/89/76/71/398897671.db2.gz CICNQGXQGUJMCP-UHFFFAOYSA-N 0 0 304.305 2.722 10 10 DFCERN O=C(C[C@@H]1c2ccccc2C(=O)C1=O)N1CCc2ccccc2C1 ZINC000020428706 182216421 /nfs/dbraw/zinc/21/64/21/182216421.db2.gz ANXJMYQCSUCIMM-QGZVFWFLSA-N 0 0 319.360 2.511 10 10 DFCERN C[C@@H](O)c1cc2c(s1)C(=O)c1scc([C@@H](C)O)c1C2=O ZINC000001652347 425584701 /nfs/dbraw/zinc/58/47/01/425584701.db2.gz SBHSPVCXPBMFDR-PHDIDXHHSA-N 0 0 308.380 2.692 10 10 DFCERN C[C@@H](O)c1cc2c(s1)C(=O)c1c([C@@H](C)O)csc1C2=O ZINC000001648664 425585669 /nfs/dbraw/zinc/58/56/69/425585669.db2.gz UCYRPWDOWLXJHZ-PHDIDXHHSA-N 0 0 308.380 2.692 10 10 DFCERN Nc1ccc(N2CCC3(CC2)NC(=O)Nc2ccccc23)cc1 ZINC000584648454 337380376 /nfs/dbraw/zinc/38/03/76/337380376.db2.gz IALOTIZVKIMUGB-UHFFFAOYSA-N 0 0 308.385 2.900 10 10 DFCERN