smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccn2)c1=O ZINC000005687843 1097876640 /nfs/dbraw/zinc/87/66/40/1097876640.db2.gz FTRXLRNHWUGESV-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM CCc1nc(SCC(=O)Nc2ccc(C)cc2C)[n-]c(=O)c1C#N ZINC000005238935 201362069 /nfs/dbraw/zinc/36/20/69/201362069.db2.gz ITMLSSUDUPLONC-UHFFFAOYSA-N -1 0 342.424 2.552 50 30 EFEARM COc1ccccc1/C=C1\Oc2cc(OCC(=O)[O-])ccc2C1=O ZINC000004084760 201359974 /nfs/dbraw/zinc/35/99/74/201359974.db2.gz XAFVWCZOMCIYBV-PXNMLYILSA-N -1 0 326.304 2.775 50 30 biogenic EFEARM N#Cc1cn2c3ccccc3nc2nc1[N-]S(=O)(=O)c1ccccc1 ZINC000000388895 201467259 /nfs/dbraw/zinc/46/72/59/201467259.db2.gz GKFZOBAYGTWZHW-UHFFFAOYSA-N -1 0 349.375 2.555 50 30 EFEARM O=C([O-])[C@H](CS)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000074921885 203297830 /nfs/dbraw/zinc/29/78/30/203297830.db2.gz RMTDKXQYAKLQKF-INIZCTEOSA-N -1 0 343.404 2.908 50 30 EFEARM COc1ccc(NC(=O)C(=O)C=C([O-])c2ccc(OC)cc2)cc1 ZINC000100761794 206254133 /nfs/dbraw/zinc/25/41/33/206254133.db2.gz BGWCXVKTPNUSFV-BOPFTXTBSA-N -1 0 327.336 2.967 50 30 EFEARM COC(=O)c1ccccc1NC(=O)C(=O)C=C([O-])c1ccccc1 ZINC000100756965 206254912 /nfs/dbraw/zinc/25/49/12/206254912.db2.gz GVFCHSIMLUYYLG-WJDWOHSUSA-N -1 0 325.320 2.737 50 30 biogenic EFEARM C=CCOc1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000009356441 211074243 /nfs/dbraw/zinc/07/42/43/211074243.db2.gz ZKIPZBGAFPLZRH-UHFFFAOYSA-N -1 0 334.353 2.960 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(c2ncccc2C(=O)N2CCCC2)C1 ZINC000091693626 277884680 /nfs/dbraw/zinc/88/46/80/277884680.db2.gz SSRADXXYRXJPDE-LJQANCHMSA-N -1 0 343.427 2.565 50 30 EFEARM CN1C(=O)C[C@@H](C(=O)[O-])S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000012417091 289823819 /nfs/dbraw/zinc/82/38/19/289823819.db2.gz YFUCTAGBQAOWKN-NXVNHVPESA-N -1 0 332.303 2.741 50 30 EFEARM N#Cc1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCC2 ZINC000071892792 303177544 /nfs/dbraw/zinc/17/75/44/303177544.db2.gz ZQLFEWDEONGWSL-GHSKTYPESA-N -1 0 328.393 2.570 50 30 EFEARM C[C@H](NC1=C(C(=O)C=Cc2ccccc2)C(=O)CC(C)(C)C1)C(=O)[O-] ZINC000000033749 471318107 /nfs/dbraw/zinc/31/81/07/471318107.db2.gz DYNXQISBAOMRCL-LXKVQUBZSA-N -1 0 341.407 2.975 50 30 EFEARM COc1cccc(C=Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)c1O ZINC000000588370 471372299 /nfs/dbraw/zinc/37/22/99/471372299.db2.gz JVEPSYHPIOQVJF-LICLKQGHSA-N -1 0 348.380 2.817 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)Nc2ccc(F)cc2)c1 ZINC000001708407 471396814 /nfs/dbraw/zinc/39/68/14/471396814.db2.gz BBDKZXQRYSBXDP-LZYBPNLTSA-N -1 0 334.332 2.760 50 30 EFEARM C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)SC1=S ZINC000002121681 471401209 /nfs/dbraw/zinc/40/12/09/471401209.db2.gz HBEQAAFPIZBXET-WQLSENKSSA-N -1 0 335.406 2.537 50 30 EFEARM Cc1cc(=O)[n-]c(N=C(NC(=O)c2ccccc2)Nc2ccccc2)n1 ZINC000002233507 471403883 /nfs/dbraw/zinc/40/38/83/471403883.db2.gz UFJBTNGROIMBLY-UHFFFAOYSA-N -1 0 347.378 2.608 50 30 EFEARM C#CCOc1cc(NC(=O)CSCC(=O)[O-])c(Cl)cc1Cl ZINC000002571583 471411503 /nfs/dbraw/zinc/41/15/03/471411503.db2.gz WDXXOJINLIOHJT-UHFFFAOYSA-N -1 0 348.207 2.762 50 30 EFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)N(CCC#N)c2ccccc2)cc1 ZINC000002869134 471425963 /nfs/dbraw/zinc/42/59/63/471425963.db2.gz VGSDIDZQAVSJON-UHFFFAOYSA-N -1 0 343.408 2.814 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000003903718 471457523 /nfs/dbraw/zinc/45/75/23/471457523.db2.gz WOALJGRKQHMPHP-LAIHZFQQSA-N -1 0 343.354 2.532 50 30 EFEARM COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)c(C(=O)[O-])c1OC ZINC000003897358 471457597 /nfs/dbraw/zinc/45/75/97/471457597.db2.gz DZHKCOCZYQVFIV-RQZCQDPDSA-N -1 0 345.311 2.756 50 30 EFEARM CCOC(=O)c1sc(N=NCc2ccc(C(=O)[O-])cc2)nc1C ZINC000004042682 471458947 /nfs/dbraw/zinc/45/89/47/471458947.db2.gz QJIJOKACRAGPDP-LZYBPNLTSA-N -1 0 333.369 2.772 50 30 EFEARM Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000004738535 471473922 /nfs/dbraw/zinc/47/39/22/471473922.db2.gz NUJRKDRXOHQGPO-DGURAOSJSA-N -1 0 339.326 2.736 50 30 EFEARM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000004738543 471474215 /nfs/dbraw/zinc/47/42/15/471474215.db2.gz CGXZLHZIWUXYKG-IXJMWADBSA-N -1 0 339.326 2.736 50 30 EFEARM C=C(C)C[C@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004852379 471477768 /nfs/dbraw/zinc/47/77/68/471477768.db2.gz LCWYHMXNOPUHCS-GFAJBQDWSA-N -1 0 339.391 2.701 50 30 EFEARM CCc1nc(S[C@@H](C)C(=O)Nc2ccccc2C)[n-]c(=O)c1C#N ZINC000005238996 471494106 /nfs/dbraw/zinc/49/41/06/471494106.db2.gz KHVGSVSOKDKADL-NSHDSACASA-N -1 0 342.424 2.632 50 30 EFEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cc(C)[nH]n2)c1OC ZINC000005625934 471513510 /nfs/dbraw/zinc/51/35/10/471513510.db2.gz SIXRKWYQNDFFSK-LZYBPNLTSA-N -1 0 344.400 2.539 50 30 EFEARM COc1ccc(C=NNc2ccccc2[N+](=O)[O-])c(C(=O)[O-])c1OC ZINC000013143074 471817725 /nfs/dbraw/zinc/81/77/25/471817725.db2.gz IUJGIOGBSXCEKO-MFOYZWKCSA-N -1 0 345.311 2.756 50 30 EFEARM N#Cc1ccc2ncc(S(=O)(=O)c3ccc(F)c(F)c3)c([O-])c2c1 ZINC000015829341 471918682 /nfs/dbraw/zinc/91/86/82/471918682.db2.gz BMRDMGKGXFXSFR-UHFFFAOYSA-N -1 0 346.314 2.923 50 30 EFEARM C=CCn1c(=O)c(CCC(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000017043836 471953275 /nfs/dbraw/zinc/95/32/75/471953275.db2.gz SDTPXLCOAPPDHC-UHFFFAOYSA-N -1 0 326.274 2.619 50 30 EFEARM CSc1nc(N[C@@H](C)C(=O)[O-])c(C#N)c(-c2ccc(C)cc2)n1 ZINC000057750347 472470346 /nfs/dbraw/zinc/47/03/46/472470346.db2.gz ZRWVFTVYDCLQDG-JTQLQIEISA-N -1 0 328.397 2.931 50 30 EFEARM COc1ccccc1OCCN1c2ccc(C)cc2/C(=N/[O-])C1=O ZINC000046085207 472510291 /nfs/dbraw/zinc/51/02/91/472510291.db2.gz DDNINLFARKVNST-ZPHPHTNESA-N -1 0 326.352 2.608 50 30 EFEARM O=C1/C(=N\[O-])c2cc([N+](=O)[O-])ccc2N1Cc1ccc(Cl)cc1 ZINC000100324156 472527291 /nfs/dbraw/zinc/52/72/91/472527291.db2.gz YZYRXLVCFXIUJR-VKAVYKQESA-N -1 0 331.715 2.973 50 30 EFEARM C=CCn1c(=O)c(C(=O)Nc2nccs2)c([O-])c2ccccc21 ZINC000100682692 472528042 /nfs/dbraw/zinc/52/80/42/472528042.db2.gz KZDRPIVEHVRWMC-UHFFFAOYSA-N -1 0 327.365 2.602 50 30 in-vitro EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccccc1F ZINC000018083459 519368978 /nfs/dbraw/zinc/36/89/78/519368978.db2.gz PBOUNIDMOFWXRA-INIZCTEOSA-N -1 0 349.358 2.755 50 30 EFEARM COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c([O-])cc(C)oc1=O ZINC000006542605 522817157 /nfs/dbraw/zinc/81/71/57/522817157.db2.gz KIJDFJLZQOKTMZ-AATRIKPKSA-N -1 0 346.335 2.576 50 30 EFEARM C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c([O-])c2ccccc21 ZINC000004752072 1096912668 /nfs/dbraw/zinc/91/26/68/1096912668.db2.gz MIUUOBGRAQSAOC-UHFFFAOYSA-N -1 0 336.347 2.851 50 30 EFEARM C=C(C)COc1ccc(C(=O)NCCc2nc(C(=O)[O-])cs2)cc1 ZINC000055042054 214266943 /nfs/dbraw/zinc/26/69/43/214266943.db2.gz KESXMKGRFYKCTE-UHFFFAOYSA-N -1 0 346.408 2.769 50 30 EFEARM Cc1nn(-c2ccc(F)cc2F)c2c1-c1[n-]c(=O)c(C#N)cc1CC2 ZINC000004632333 282241120 /nfs/dbraw/zinc/24/11/20/282241120.db2.gz JNFFNXVKJRRJCQ-UHFFFAOYSA-N -1 0 338.317 2.785 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccn2)c1=O ZINC000100331650 219096545 /nfs/dbraw/zinc/09/65/45/219096545.db2.gz IEWBZVPMCMXQNU-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM COC(=O)c1cc(/N=C/c2ccccc2O)ccc1N1CCOCC1 ZINC000100395630 219098313 /nfs/dbraw/zinc/09/83/13/219098313.db2.gz XPZODWKRCJNJRW-DEDYPNTBSA-N -1 0 340.379 2.766 50 30 EFEARM CC(C)(C)OC(=O)N1C[C@H](Cc2cccc(C#N)c2)C[C@H]1C(=O)[O-] ZINC000004241469 210149723 /nfs/dbraw/zinc/14/97/23/210149723.db2.gz UXYOWAFFGWIGHV-CABCVRRESA-N -1 0 330.384 2.811 50 30 EFEARM CN(C)c1ccc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000004158754 210133847 /nfs/dbraw/zinc/13/38/47/210133847.db2.gz DDCKLQRUXJEGOO-XDHOZWIPSA-N -1 0 334.383 2.756 50 30 EFEARM C=CC[C@@H]1N([C@@H](C)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004028781 210103057 /nfs/dbraw/zinc/10/30/57/210103057.db2.gz YWYCUWTWYARELT-QBPGQARMSA-N -1 0 339.391 2.559 50 30 biogenic EFEARM N#Cc1c(=O)[n-]cc(/C=N/N=C/c2cccnc2)c1Nc1ccccc1 ZINC000003911947 210092947 /nfs/dbraw/zinc/09/29/47/210092947.db2.gz LDZQHCWVMNIZOL-YNPCZLEUSA-N -1 0 342.362 2.838 50 30 EFEARM C=C(C)COc1ccccc1C(=O)N[C@H](C(=O)[O-])c1c(C)n[nH]c1C ZINC000067983533 215268384 /nfs/dbraw/zinc/26/83/84/215268384.db2.gz QYNNVKPXJBCUIM-INIZCTEOSA-N -1 0 343.383 2.537 50 30 EFEARM C=C(C)C[C@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002471752 209854460 /nfs/dbraw/zinc/85/44/60/209854460.db2.gz INFSPPRSFZBLBY-GFAJBQDWSA-N -1 0 339.391 2.701 50 30 EFEARM CC(=O)c1sc(N=Cc2c(=O)oc3ccccc3c2[O-])nc1C ZINC000104302290 219372938 /nfs/dbraw/zinc/37/29/38/219372938.db2.gz UIOABTPXHKKDAQ-YRNVUSSQSA-N -1 0 328.349 2.752 50 30 EFEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(O)c(O)c3)nnc2-1 ZINC000032608650 212817670 /nfs/dbraw/zinc/81/76/70/212817670.db2.gz OMYFJRIZLUBDFJ-LSCVHKIXSA-N -1 0 334.339 2.672 50 30 EFEARM C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)[O-] ZINC000000135378 209443428 /nfs/dbraw/zinc/44/34/28/209443428.db2.gz DLLXLPVRSGKCOD-UHFFFAOYSA-N -1 0 339.804 2.873 50 30 EFEARM C=CCn1c2nc(-c3cccs3)cc(C(=O)[O-])c2c(=O)[nH]c1=S ZINC000020615917 212156514 /nfs/dbraw/zinc/15/65/14/212156514.db2.gz FQSAXSCPUIMTFL-UHFFFAOYSA-N -1 0 345.405 2.693 50 30 EFEARM Cc1cc([O-])c(CN2CCOCC2)c2c1C(=O)/C(=C/c1ccco1)O2 ZINC000020588586 212149774 /nfs/dbraw/zinc/14/97/74/212149774.db2.gz WYURBCJOUVWDFC-YBEGLDIGSA-N -1 0 341.363 2.742 50 30 EFEARM CN(C)N=Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000018179864 211986845 /nfs/dbraw/zinc/98/68/45/211986845.db2.gz LVVFDUFLAXFCSO-FBMGVBCBSA-N -1 0 332.385 2.940 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccc(F)cc1 ZINC000018046634 211979048 /nfs/dbraw/zinc/97/90/48/211979048.db2.gz AKILSPJWBHXIAJ-MRXNPFEDSA-N -1 0 349.358 2.755 50 30 EFEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccco2)no1 ZINC000009360266 211072981 /nfs/dbraw/zinc/07/29/81/211072981.db2.gz XOAVDHQXQQJBQY-AWEZNQCLSA-N -1 0 340.291 2.952 50 30 EFEARM Cn1c2ccccc2s/c1=N\N=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000015800173 302903185 /nfs/dbraw/zinc/90/31/85/302903185.db2.gz FHLBRSCVDJMTGW-CEIRTLRLSA-N -1 0 328.353 2.788 50 30 EFEARM N#Cc1ccc(-c2nc3ccc(Br)cc3c(=O)n2[O-])cc1 ZINC000001382212 303186932 /nfs/dbraw/zinc/18/69/32/303186932.db2.gz HVVKADDIBUZARF-UHFFFAOYSA-N -1 0 342.152 2.935 50 30 EFEARM C[C@H](Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)C(=O)[O-] ZINC000000563964 471371144 /nfs/dbraw/zinc/37/11/44/471371144.db2.gz GENSYRAGHSPTPK-HWQJWEFDSA-N -1 0 343.408 2.859 50 30 EFEARM C=CCNC(=S)N/N=C/c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000002053776 471401308 /nfs/dbraw/zinc/40/13/08/471401308.db2.gz VMCZYFBQGKCMSM-VCHYOVAHSA-N -1 0 329.381 2.629 50 30 EFEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cccs1 ZINC000002207037 471404364 /nfs/dbraw/zinc/40/43/64/471404364.db2.gz NVHXGLKOTSOFGS-YBEGLDIGSA-N -1 0 343.404 2.902 50 30 EFEARM C=CCOc1ccccc1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000002700467 471417539 /nfs/dbraw/zinc/41/75/39/471417539.db2.gz DREITSQAJKJJSQ-WQLSENKSSA-N -1 0 335.406 2.537 50 30 EFEARM C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2[n-]c1=S ZINC000003631266 471455731 /nfs/dbraw/zinc/45/57/31/471455731.db2.gz YYYBTACFQRMBLM-UHFFFAOYSA-N -1 0 341.392 2.768 50 30 EFEARM CC(C)OC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238266 471494062 /nfs/dbraw/zinc/49/40/62/471494062.db2.gz YNWLWHVCHIXBGT-NSHDSACASA-N -1 0 343.408 2.741 50 30 EFEARM Cc1ccc(-c2nc(SCC(=O)OC(C)C)[n-]c(=O)c2C#N)cc1 ZINC000005238331 471494075 /nfs/dbraw/zinc/49/40/75/471494075.db2.gz KLHFOPBJPWLNMS-UHFFFAOYSA-N -1 0 343.408 2.661 50 30 EFEARM CCc1nc(SCC(=O)Nc2cc(C)ccc2C)[n-]c(=O)c1C#N ZINC000005238936 471494217 /nfs/dbraw/zinc/49/42/17/471494217.db2.gz IGNJOGHKRLJPTM-UHFFFAOYSA-N -1 0 342.424 2.552 50 30 EFEARM C=C(C)C[C@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000005341903 471501480 /nfs/dbraw/zinc/50/14/80/471501480.db2.gz INFSPPRSFZBLBY-XFEYQPKCSA-N -1 0 339.391 2.701 50 30 EFEARM O=[N+]([O-])c1ccc(/C(C[C@H](O)C(Cl)(Cl)Cl)=N\[O-])cc1 ZINC000005731071 471518791 /nfs/dbraw/zinc/51/87/91/471518791.db2.gz OBKJLNDMUVMBKH-JNNKLVPLSA-N -1 0 327.551 2.894 50 30 EFEARM CN(C)c1ccc(C=NNc2nnc(Cc3ccccc3)c(=O)[n-]2)cc1 ZINC000008997127 471707881 /nfs/dbraw/zinc/70/78/81/471707881.db2.gz RGQSRXVSQVEQLJ-DEDYPNTBSA-N -1 0 348.410 2.680 50 30 EFEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)[O-])ccc3C2=O)cc1 ZINC000012890169 471803274 /nfs/dbraw/zinc/80/32/74/471803274.db2.gz TZBMDXZADURIQF-PXNMLYILSA-N -1 0 326.304 2.775 50 30 biogenic EFEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C#N ZINC000013574750 471832916 /nfs/dbraw/zinc/83/29/16/471832916.db2.gz DBYAIHUDNMXNKT-SILNSSARSA-N -1 0 348.322 2.657 50 30 EFEARM COc1ccccc1OCCCN1C(=O)/C(=N\[O-])c2cccc(C)c21 ZINC000046084776 472510718 /nfs/dbraw/zinc/51/07/18/472510718.db2.gz MMINYFPRBQYXFF-JZJYNLBNSA-N -1 0 340.379 2.998 50 30 EFEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC[C@@H](C(=O)c2ccccc2)C1 ZINC000077456213 472529827 /nfs/dbraw/zinc/52/98/27/472529827.db2.gz MFZDFLAYUYUNTI-OAHLLOKOSA-N -1 0 349.390 2.702 50 30 EFEARM Cc1nn(C)c(C)c1-c1cc(-c2ccc(C(=O)[O-])cc2)c(C#N)c(N)n1 ZINC000071775987 472564939 /nfs/dbraw/zinc/56/49/39/472564939.db2.gz APADJOPQIJMTHB-UHFFFAOYSA-N -1 0 347.378 2.918 50 30 EFEARM C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)C12CC3CC(CC(C3)C1)C2 ZINC000072433981 472662685 /nfs/dbraw/zinc/66/26/85/472662685.db2.gz PRXGKFOECRVXLF-ZFTXGQLMSA-N -1 0 349.456 2.641 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1 ZINC000091849080 472817097 /nfs/dbraw/zinc/81/70/97/472817097.db2.gz ISBYWLIJOWYLEF-IBGZPJMESA-N -1 0 347.411 2.516 50 30 EFEARM C=C(C)COc1ccc(C(=O)N[C@H](CC(=O)[O-])C(F)(F)F)cc1 ZINC000063884833 472824064 /nfs/dbraw/zinc/82/40/64/472824064.db2.gz YKUQEXFSTDNKGT-GFCCVEGCSA-N -1 0 331.290 2.777 50 30 EFEARM O=S(=O)([O-])CCCN1CCS/C1=C\C=Nc1ccccc1 ZINC000254590733 474772782 /nfs/dbraw/zinc/77/27/82/474772782.db2.gz DMMOMOLSKPDLPY-VXZARNCSSA-N -1 0 326.443 2.557 50 30 EFEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2OC1=C1CCSCC1 ZINC000526052436 478403193 /nfs/dbraw/zinc/40/31/93/478403193.db2.gz DZGRKQHUWWVNPC-UHFFFAOYSA-N -1 0 347.436 2.581 50 30 EFEARM COC(=O)c1ccc2c(=O)cc(C3=C([O-])c4ccccc4C3=O)[nH]c2c1 ZINC000004624252 210234159 /nfs/dbraw/zinc/23/41/59/210234159.db2.gz ZTTIIKMTACQVIC-UHFFFAOYSA-N -1 0 347.326 2.937 50 30 EFEARM CC1(C)CC(=O)C(=C([O-])C=CNc2cccc([N+](=O)[O-])c2)C(=O)C1 ZINC000100098425 219090662 /nfs/dbraw/zinc/09/06/62/219090662.db2.gz QGOHZQGLVAJFMZ-SREVYHEPSA-N -1 0 330.340 2.664 50 30 EFEARM N#Cc1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl ZINC000004506303 210207471 /nfs/dbraw/zinc/20/74/71/210207471.db2.gz CYVMFTDITNPYMM-UHFFFAOYSA-N -1 0 337.744 2.921 50 30 EFEARM COc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000100290887 219096007 /nfs/dbraw/zinc/09/60/07/219096007.db2.gz PRGVIBXURHLHRW-AATRIKPKSA-N -1 0 346.335 2.576 50 30 biogenic EFEARM CCOC([O-])=NC(=O)C(=NNc1cc(Cl)cc(Cl)c1)C(C)=O ZINC000100326888 219096450 /nfs/dbraw/zinc/09/64/50/219096450.db2.gz YDAXWXGJDZPDFS-WQRHYEAKSA-N -1 0 346.170 2.623 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)n2)c1=O ZINC000100537016 219100988 /nfs/dbraw/zinc/10/09/88/219100988.db2.gz GVOZINYXXUMPOO-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](C)C(=O)[O-])C1=O ZINC000004356863 210178978 /nfs/dbraw/zinc/17/89/78/210178978.db2.gz NREPEKPAWJSBJE-PEHNMLCRSA-N -1 0 349.433 2.926 50 30 EFEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccco2)no1 ZINC000102564199 219210550 /nfs/dbraw/zinc/21/05/50/219210550.db2.gz DWYUAADGYNHHBW-MRPLLJTBSA-N -1 0 340.291 2.795 50 30 EFEARM C=CCOc1ccccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000002381842 209845871 /nfs/dbraw/zinc/84/58/71/209845871.db2.gz DREITSQAJKJJSQ-XYOKQWHBSA-N -1 0 335.406 2.537 50 30 EFEARM C[C@@H](Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)C(=O)[O-] ZINC000000563967 209666084 /nfs/dbraw/zinc/66/60/84/209666084.db2.gz GENSYRAGHSPTPK-MBNTZHJCSA-N -1 0 343.408 2.859 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccc(C)cc1 ZINC000020057365 212098664 /nfs/dbraw/zinc/09/86/64/212098664.db2.gz SJZNHHZNFFKPHK-KRWDZBQOSA-N -1 0 345.395 2.924 50 30 EFEARM CCC[C@H]1CCc2c(C#N)c(NC(=O)COCC(=O)[O-])sc2C1 ZINC000017070719 211951192 /nfs/dbraw/zinc/95/11/92/211951192.db2.gz SBFJCXFMIIDCAW-JTQLQIEISA-N -1 0 336.413 2.564 50 30 EFEARM CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C)c2[O-])cc1 ZINC000016752919 211932820 /nfs/dbraw/zinc/93/28/20/211932820.db2.gz KHKFVUHUCDNMLE-UHFFFAOYSA-N -1 0 340.379 2.681 50 30 EFEARM C=CCN1C(=O)S/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000012343738 211352879 /nfs/dbraw/zinc/35/28/79/211352879.db2.gz HPSHMXOJPXKOSV-RIYZIHGNSA-N -1 0 342.376 2.948 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000005341902 210444422 /nfs/dbraw/zinc/44/44/22/210444422.db2.gz INFSPPRSFZBLBY-ZPFYTHJMSA-N -1 0 339.391 2.701 50 30 EFEARM O=[N+]([O-])c1ccc([O-])cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000035406216 132389903 /nfs/dbraw/zinc/38/99/03/132389903.db2.gz QIQOYWYJWFARMF-LDADJPATSA-N -1 0 327.340 2.888 50 30 EFEARM CC(=O)N1CCc2cc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])ccc21 ZINC000000242008 278058248 /nfs/dbraw/zinc/05/82/48/278058248.db2.gz KZJAGSCNIGBCME-VCHYOVAHSA-N -1 0 325.324 2.960 50 30 EFEARM N#Cc1c(N)n(-c2ccc(C(=O)[O-])cc2)c2nc3ccccc3nc12 ZINC000000090124 294863827 /nfs/dbraw/zinc/86/38/27/294863827.db2.gz IYEGONGDMXONML-UHFFFAOYSA-N -1 0 329.319 2.726 50 30 EFEARM N#Cc1c(SCC(=O)[O-])nc(N2CCCCC2)c2c1CCCC2 ZINC000000509445 471367240 /nfs/dbraw/zinc/36/72/40/471367240.db2.gz LSWXIFZQTXXEQU-UHFFFAOYSA-N -1 0 331.441 2.999 50 30 EFEARM C=CC[C@@H]1N(c2ccccc2Cl)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000000536070 471370065 /nfs/dbraw/zinc/37/00/65/471370065.db2.gz WUUOXQDEXRFYJX-ZFHCCXERSA-N -1 0 345.782 2.656 50 30 EFEARM O=C([O-])C[C@H]1S/C(=N\N=C\c2ccco2)N(c2ccccc2)C1=O ZINC000001022885 471379777 /nfs/dbraw/zinc/37/97/77/471379777.db2.gz IYIYQTSVISWHQU-YMIXRYHOSA-N -1 0 343.364 2.593 50 30 EFEARM O=C([O-])C(N=Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000002383802 471407437 /nfs/dbraw/zinc/40/74/37/471407437.db2.gz WWJUIZMNOHIYHX-FBCYGCLPSA-N -1 0 328.168 2.689 50 30 EFEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)c(O)c1 ZINC000002697953 471417296 /nfs/dbraw/zinc/41/72/96/471417296.db2.gz RCZJDTUWVQQDEK-RQZCQDPDSA-N -1 0 342.380 2.910 50 30 EFEARM CCc1nc(SCC(=O)c2ccc(C)c(C)c2)[n-]c(=O)c1C#N ZINC000005238987 471494287 /nfs/dbraw/zinc/49/42/87/471494287.db2.gz RMDGFLQEWWTNIL-UHFFFAOYSA-N -1 0 327.409 2.796 50 30 EFEARM C/C(Cn1nc(C)cc1C)=N\NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000006399992 471542615 /nfs/dbraw/zinc/54/26/15/471542615.db2.gz LYRQEJOOUGBZCF-WOJGMQOQSA-N -1 0 345.428 2.561 50 30 EFEARM CC(=O)C1=C([O-])[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000012405148 471774491 /nfs/dbraw/zinc/77/44/91/471774491.db2.gz SZINUGQCTHLQAZ-JLZZUVOBSA-N -1 0 336.391 2.828 50 30 in-vitro EFEARM N#Cc1ccc2c(c1)[n-]cc(S(=O)(=O)c1ccc(F)c(F)c1)c2=O ZINC000015829343 471918970 /nfs/dbraw/zinc/91/89/70/471918970.db2.gz STHYHZDIWWDETK-UHFFFAOYSA-N -1 0 346.314 2.923 50 30 EFEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)COCC(=O)[O-])sc2C1 ZINC000017070718 471955322 /nfs/dbraw/zinc/95/53/22/471955322.db2.gz SBFJCXFMIIDCAW-SNVBAGLBSA-N -1 0 336.413 2.564 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccccc1F ZINC000018209477 471972519 /nfs/dbraw/zinc/97/25/19/471972519.db2.gz PBOUNIDMOFWXRA-MRXNPFEDSA-N -1 0 349.358 2.755 50 30 EFEARM N#Cc1c(=O)[n-]c(SCC(=O)OC2CCCC2)nc1-c1ccco1 ZINC000033325299 471982661 /nfs/dbraw/zinc/98/26/61/471982661.db2.gz HQJGJNYADHUTEI-UHFFFAOYSA-N -1 0 345.380 2.892 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2nnc3c4ccccc4[nH]c3n2)c1 ZINC000033837348 471987089 /nfs/dbraw/zinc/98/70/89/471987089.db2.gz GQUPSAVNUQKTDF-CAOOACKPSA-N -1 0 349.310 2.566 50 30 EFEARM CSc1nc(N[C@H](C)C(=O)[O-])c(C#N)c(-c2ccc(C)cc2)n1 ZINC000057750354 472469933 /nfs/dbraw/zinc/46/99/33/472469933.db2.gz ZRWVFTVYDCLQDG-SNVBAGLBSA-N -1 0 328.397 2.931 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cccc3c2NCCC3)C1 ZINC000091365105 472760378 /nfs/dbraw/zinc/76/03/78/472760378.db2.gz BKAVGFBPEGHNQY-LJQANCHMSA-N -1 0 328.412 2.928 50 30 EFEARM CCCCCNC(=O)c1c([O-])c2ccccc2n(CCC#N)c1=O ZINC000170624746 473568045 /nfs/dbraw/zinc/56/80/45/473568045.db2.gz QYAXGYZHJJZLNY-UHFFFAOYSA-N -1 0 327.384 2.541 50 30 EFEARM C=CCn1c(O)c(C(=O)NCCc2ccccc2)c(=O)c2ccccc21 ZINC000006492933 1249342316 /nfs/dbraw/zinc/34/23/16/1249342316.db2.gz WHGWRFVJXSVWBN-UHFFFAOYSA-N -1 0 348.402 2.866 50 30 EFEARM C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc2ccccc2c1 ZINC000004576762 210224802 /nfs/dbraw/zinc/22/48/02/210224802.db2.gz RLVBMKVIIBPSBY-LEBHLANCSA-N -1 0 341.392 2.626 50 30 EFEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@H](c1ccncc1)C(C#N)C#N ZINC000100548106 219101015 /nfs/dbraw/zinc/10/10/15/219101015.db2.gz MXVQLLCNOKPDHM-RTBURBONSA-N -1 0 343.390 2.863 50 30 EFEARM CCCCCCCCCCCC(=O)OC[C@H](O)CS(=O)(=O)[O-] ZINC000101022766 219114652 /nfs/dbraw/zinc/11/46/52/219114652.db2.gz QSCVMVDOAMAIHJ-AWEZNQCLSA-N -1 0 338.466 2.699 50 30 EFEARM CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1cccc(C#N)c1)C(=O)[O-] ZINC000004241152 210149980 /nfs/dbraw/zinc/14/99/80/210149980.db2.gz ZLTRKDHDWPBJPO-GOSISDBHSA-N -1 0 330.384 2.955 50 30 EFEARM CCOC(=O)c1sc([N-]N=C(C#N)C#N)c(C(=O)OCC)c1C ZINC000004159887 210134935 /nfs/dbraw/zinc/13/49/35/210134935.db2.gz LYPPNJVLXDVMEJ-ISLYRVAYSA-N -1 0 334.357 2.909 50 30 EFEARM CC(C)(C)c1nnc(NC(=O)N=S(=O)([O-])c2ccccc2)s1 ZINC000004104977 210120974 /nfs/dbraw/zinc/12/09/74/210120974.db2.gz SGTCBQAFBURWBH-UHFFFAOYSA-N -1 0 340.430 2.550 50 30 EFEARM C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000003884872 210084100 /nfs/dbraw/zinc/08/41/00/210084100.db2.gz YOWAKVHAWVVKOZ-UHFFFAOYSA-N -1 0 347.392 2.775 50 30 EFEARM C=C(C)COc1ccc(C(=O)N[C@@H](C(=O)[O-])c2c(C)n[nH]c2C)cc1 ZINC000067741061 215201117 /nfs/dbraw/zinc/20/11/17/215201117.db2.gz NOEBSUGAJDITDE-MRXNPFEDSA-N -1 0 343.383 2.537 50 30 EFEARM CSc1nc(N)nc(S[C@H](C(=O)[O-])c2ccccc2)c1C#N ZINC000002863429 209930598 /nfs/dbraw/zinc/93/05/98/209930598.db2.gz VBPMSIIUVIYRTF-JTQLQIEISA-N -1 0 332.410 2.570 50 30 EFEARM N#Cc1ccc(S(=O)(=O)c2c[n-]c3c(F)cccc3c2=O)cc1 ZINC000015828908 283185684 /nfs/dbraw/zinc/18/56/84/283185684.db2.gz XHTLKMHTKJDCGW-UHFFFAOYSA-N -1 0 328.324 2.784 50 30 EFEARM N#Cc1c2c(sc1NC(=O)c1nccnc1C(=O)[O-])CCCCC2 ZINC000071283610 215752755 /nfs/dbraw/zinc/75/27/55/215752755.db2.gz PGLDLMIINJJHPK-UHFFFAOYSA-N -1 0 342.380 2.629 50 30 EFEARM C=CCn1cc(-c2cc(-c3ccc(C(=O)[O-])cc3)nc(N)c2C#N)cn1 ZINC000071759156 215815333 /nfs/dbraw/zinc/81/53/33/215815333.db2.gz MXWUBKDVACNPKN-UHFFFAOYSA-N -1 0 345.362 2.950 50 30 EFEARM CC1(C)Cc2c(C#N)c(OCC(=O)[O-])nc(-c3ccco3)c2CO1 ZINC000012324597 211347036 /nfs/dbraw/zinc/34/70/36/211347036.db2.gz JBZMADDUPBFCFE-UHFFFAOYSA-N -1 0 328.324 2.528 50 30 EFEARM N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)[N-]Cc1ccccc1 ZINC000334162091 258015767 /nfs/dbraw/zinc/01/57/67/258015767.db2.gz JHEXKIGOATZDGF-UHFFFAOYSA-N -1 0 339.376 2.692 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2F)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004981379 277782023 /nfs/dbraw/zinc/78/20/23/277782023.db2.gz VSBXQTUZEZYYDS-PPLBCVRQSA-N -1 0 343.354 2.532 50 30 EFEARM Cc1ccc(C(N=c2[n-]nc[nH]2)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000245239851 301490783 /nfs/dbraw/zinc/49/07/83/301490783.db2.gz FVHOHZVQBWBGOQ-UHFFFAOYSA-N -1 0 330.347 2.929 50 30 EFEARM N#Cc1ccccc1NC(=O)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000001305959 303206119 /nfs/dbraw/zinc/20/61/19/303206119.db2.gz CSTGKBXXZMVLAU-UHFFFAOYSA-N -1 0 345.358 2.777 50 30 EFEARM COc1ccc(/C=C2\C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1OC ZINC000000180537 471331509 /nfs/dbraw/zinc/33/15/09/471331509.db2.gz YGGQSFAKSUYDMP-VGOFMYFVSA-N -1 0 338.315 2.865 50 30 biogenic EFEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N ZINC000000271761 471343085 /nfs/dbraw/zinc/34/30/85/471343085.db2.gz MXVQLLCNOKPDHM-OALUTQOASA-N -1 0 343.390 2.863 50 30 EFEARM O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000000354757 471350223 /nfs/dbraw/zinc/35/02/23/471350223.db2.gz JBWJSWWVPRRRHP-LDADJPATSA-N -1 0 327.340 2.888 50 30 EFEARM C=CCOc1ccc(/C=C2/SC(=O)N(CCC(=O)[O-])C2=O)cc1 ZINC000002414026 471407162 /nfs/dbraw/zinc/40/71/62/471407162.db2.gz URJUWZQVWLZVRG-JLHYYAGUSA-N -1 0 333.365 2.762 50 30 EFEARM O=C([N-]Cc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F ZINC000002736339 471419025 /nfs/dbraw/zinc/41/90/25/471419025.db2.gz NDRDCBWABCNXJL-UHFFFAOYSA-N -1 0 347.186 2.864 50 30 EFEARM CCOCc1cc(C=Nn2c(=S)[n-]nc2C(F)F)ccc1OC ZINC000002791886 471421018 /nfs/dbraw/zinc/42/10/18/471421018.db2.gz KWRYJXPCRIKSPE-REZTVBANSA-N -1 0 342.371 2.932 50 30 EFEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000005764286 471520431 /nfs/dbraw/zinc/52/04/31/471520431.db2.gz GGAPDZQQVVCIQW-UHFFFAOYSA-N -1 0 330.409 2.712 50 30 EFEARM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(OC)cc2)c1[N+](=O)[O-] ZINC000013945831 471845531 /nfs/dbraw/zinc/84/55/31/471845531.db2.gz QDWSXKLITUKIIR-VMPITWQZSA-N -1 0 341.323 2.892 50 30 EFEARM N#Cc1ccc2ncc(S(=O)(=O)c3cccc(F)c3)c([O-])c2c1 ZINC000015829352 471918986 /nfs/dbraw/zinc/91/89/86/471918986.db2.gz CKEUWZQHAZTWEJ-UHFFFAOYSA-N -1 0 328.324 2.784 50 30 EFEARM C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)[O-] ZINC000016552336 471940626 /nfs/dbraw/zinc/94/06/26/471940626.db2.gz LHQVNSMALZDWSF-UHFFFAOYSA-N -1 0 333.413 2.837 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)NCc2ccc(OC)cc2)C1 ZINC000091255549 472749624 /nfs/dbraw/zinc/74/96/24/472749624.db2.gz QVILIHUWSYVHTH-GOSISDBHSA-N -1 0 332.400 2.648 50 30 EFEARM C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000239306079 474544752 /nfs/dbraw/zinc/54/47/52/474544752.db2.gz GJPFCLSDILVNOY-QRXRQMIZSA-N -1 0 339.391 2.701 50 30 EFEARM COc1ccccc1OCC[N+]1C(=O)C(=N[O-])c2cccc(C)c21 ZINC000343516877 476080235 /nfs/dbraw/zinc/08/02/35/476080235.db2.gz HDESJTCSMIVONL-UHFFFAOYSA-N -1 0 326.352 2.573 50 30 EFEARM COC(=O)C(CC(=O)c1ccccc1)=Nc1ccc(C(=O)[O-])cc1 ZINC000100249055 522739944 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N#Cc1ccc(CSc2nnc(Cc3ccccc3)c(=O)[n-]2)cc1 ZINC000013629116 471835010 /nfs/dbraw/zinc/83/50/10/471835010.db2.gz KGLNSJGKVFVVKU-UHFFFAOYSA-N -1 0 334.404 2.920 50 30 EFEARM C=CCn1cc(-c2cc(-c3cccc(C(=O)[O-])c3)nc(N)c2C#N)cn1 ZINC000071767921 472563029 /nfs/dbraw/zinc/56/30/29/472563029.db2.gz XQDDAGQZQBTQFC-UHFFFAOYSA-N -1 0 345.362 2.950 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000102106980 472564944 /nfs/dbraw/zinc/56/49/44/472564944.db2.gz SCCKEUGASSESQB-VGOFMYFVSA-N -1 0 332.228 2.867 50 30 EFEARM CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000091987442 472837023 /nfs/dbraw/zinc/83/70/23/472837023.db2.gz JULJIJHNMQHPIB-FQEVSTJZSA-N -1 0 343.423 2.526 50 30 EFEARM CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000091987443 472837236 /nfs/dbraw/zinc/83/72/36/472837236.db2.gz JULJIJHNMQHPIB-HXUWFJFHSA-N -1 0 343.423 2.526 50 30 EFEARM C#CCN(CC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000039953891 518257897 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C=CCN1CNc2c(c(=O)[n-]c(=S)n2-c2cccc(C)c2C)C1 ZINC000019939129 212088046 /nfs/dbraw/zinc/08/80/46/212088046.db2.gz HFSOIIWJPOXFBX-UHFFFAOYSA-N -1 0 328.441 2.883 50 30 EFEARM O=[N+]([O-])c1ccc(/C(C[C@@H](O)C(Cl)(Cl)Cl)=N\[O-])cc1 ZINC000005731072 210527165 /nfs/dbraw/zinc/52/71/65/210527165.db2.gz OBKJLNDMUVMBKH-ZJTXEKFPSA-N -1 0 327.551 2.894 50 30 EFEARM COc1cccc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)c1O ZINC000005031332 210369101 /nfs/dbraw/zinc/36/91/01/210369101.db2.gz FSGNKNMYQPAQMC-DJKKODMXSA-N -1 0 348.366 2.975 50 30 EFEARM Cc1ccc(CN2CCN(/N=C/c3ccc(C(=O)[O-])cc3)CC2)cc1 ZINC000004951558 210337931 /nfs/dbraw/zinc/33/79/31/210337931.db2.gz CXDBXMSOGOSCJY-KGENOOAVSA-N -1 0 337.423 2.845 50 30 EFEARM COC(=O)c1cc(-c2ccc(Br)cc2)[n-]c(=O)c1C#N ZINC000328579072 258017480 /nfs/dbraw/zinc/01/74/80/258017480.db2.gz NHBKOLHBXMFRJC-UHFFFAOYSA-N -1 0 333.141 2.875 50 30 EFEARM O=C([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000095681891 258067326 /nfs/dbraw/zinc/06/73/26/258067326.db2.gz VTXSVMHCHVIRJR-UHFFFAOYSA-N -1 0 326.061 2.969 50 30 EFEARM CC(C)(C)C1CCC(=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)CC1 ZINC000000969370 278299640 /nfs/dbraw/zinc/29/96/40/278299640.db2.gz BTUTVDJNWMNRMQ-HCCKASOXSA-N -1 0 325.434 2.641 50 30 EFEARM CC(C)(C)C1CCC(=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)CC1 ZINC000000969372 278299655 /nfs/dbraw/zinc/29/96/55/278299655.db2.gz BTUTVDJNWMNRMQ-UMJHXOGRSA-N -1 0 325.434 2.641 50 30 EFEARM CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(C#N)cc1)C(=O)[O-] ZINC000004241165 278396489 /nfs/dbraw/zinc/39/64/89/278396489.db2.gz XXEWRBYLYOPIDB-SFHVURJKSA-N -1 0 330.384 2.955 50 30 EFEARM CC1(C)Cc2c(C#N)c(OCC(=O)[O-])nc(-c3ccccc3)c2CO1 ZINC000012324654 281369436 /nfs/dbraw/zinc/36/94/36/281369436.db2.gz JROKKQXGTDUKOP-UHFFFAOYSA-N -1 0 338.363 2.935 50 30 EFEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccco2)N(c2ccccc2)C1=O ZINC000083328072 473340342 /nfs/dbraw/zinc/34/03/42/473340342.db2.gz IYIYQTSVISWHQU-YLEYWWNFSA-N -1 0 343.364 2.593 50 30 EFEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@H](c1ccncc1)C(C#N)C#N ZINC000000271773 471343072 /nfs/dbraw/zinc/34/30/72/471343072.db2.gz MXVQLLCNOKPDHM-RBUKOAKNSA-N -1 0 343.390 2.863 50 30 EFEARM Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1[O-] ZINC000000531479 471369145 /nfs/dbraw/zinc/36/91/45/471369145.db2.gz QLTQZWVOUNTISN-GIJQJNRQSA-N -1 0 338.323 2.509 50 30 EFEARM CC(=O)c1cccc(NC(=O)N=S(=O)([O-])c2ccc(C)cc2)c1 ZINC000002582449 471410870 /nfs/dbraw/zinc/41/08/70/471410870.db2.gz HQGBVGWNOXPYBO-UHFFFAOYSA-N -1 0 332.381 2.912 50 30 EFEARM C=CCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O ZINC000002700494 471417369 /nfs/dbraw/zinc/41/73/69/471417369.db2.gz QBKKLAJNJMZYPI-RAXLEYEMSA-N -1 0 349.433 2.927 50 30 EFEARM O=[N+]([O-])c1cccc(C=Nn2c(=S)[n-]nc2-c2cccnc2)c1 ZINC000013110577 471816825 /nfs/dbraw/zinc/81/68/25/471816825.db2.gz KLGQQTFNYXCYNG-LZYBPNLTSA-N -1 0 326.341 2.793 50 30 EFEARM N#Cc1cccc(S(=O)(=O)c2cnc3ccc(C#N)cc3c2[O-])c1 ZINC000015829361 471918548 /nfs/dbraw/zinc/91/85/48/471918548.db2.gz UTKHAULCJSHYBX-UHFFFAOYSA-N -1 0 335.344 2.517 50 30 EFEARM N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000034309848 471988619 /nfs/dbraw/zinc/98/86/19/471988619.db2.gz FJSOTHAUCCEZLI-QGZVFWFLSA-N -1 0 336.347 2.892 50 30 EFEARM COc1ccccc1OCCN1C(=O)/C(=N\[O-])c2cccc(C)c21 ZINC000046084767 472510739 /nfs/dbraw/zinc/51/07/39/472510739.db2.gz MUEXZQIYAJUQNO-MNDPQUGUSA-N -1 0 326.352 2.608 50 30 EFEARM N=c1ccc(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n[n-]1 ZINC000604221665 479488269 /nfs/dbraw/zinc/48/82/69/479488269.db2.gz PHSVBQVZWJASOY-UHFFFAOYSA-N -1 0 329.122 2.694 50 30 EFEARM Cc1ccc(/C(=N\NC(N)=S)c2ccccc2C(=O)[O-])cc1C ZINC000034132362 1263989155 /nfs/dbraw/zinc/98/91/55/1263989155.db2.gz TUFVJZFDUVAAHY-XDJHFCHBSA-N -1 0 327.409 2.587 50 30 EFEARM C=C(C)COc1ccccc1C(=O)N[C@@H](CC(=O)[O-])C(F)(F)F ZINC000055183257 214285453 /nfs/dbraw/zinc/28/54/53/214285453.db2.gz MNKVJMRHAHTSTB-LBPRGKRZSA-N -1 0 331.290 2.777 50 30 EFEARM C/C(=N\N=C1/NC(=O)[C@H](CC(=O)[O-])S1)c1ccc2ccccc2c1 ZINC000004576760 210224664 /nfs/dbraw/zinc/22/46/64/210224664.db2.gz RLVBMKVIIBPSBY-FVOVHSBVSA-N -1 0 341.392 2.626 50 30 EFEARM O=[N+]([O-])c1ccc(N=NCc2cccc([N+](=O)[O-])c2[O-])c([N+](=O)[O-])c1 ZINC000100053415 219090031 /nfs/dbraw/zinc/09/00/31/219090031.db2.gz NDAUVVHGEZSLBT-VGOFMYFVSA-N -1 0 347.243 2.563 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ncc(C)s2)c1=O ZINC000100689793 219104133 /nfs/dbraw/zinc/10/41/33/219104133.db2.gz BOINCDMVTSXBBF-UHFFFAOYSA-N -1 0 341.392 2.910 50 30 EFEARM O=c1[n-]c(NN=Cc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1 ZINC000004158756 210134260 /nfs/dbraw/zinc/13/42/60/210134260.db2.gz IXSDWINMCXPILR-LICLKQGHSA-N -1 0 336.311 2.598 50 30 EFEARM COc1ccc(C=Nc2c(=S)[nH][n-]c2-c2ccccn2)cc1OC ZINC000102285663 219192822 /nfs/dbraw/zinc/19/28/22/219192822.db2.gz WGAGEDPBWTYWGU-MWJIIQFGSA-N -1 0 340.408 2.633 50 30 EFEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccco2)no1 ZINC000102564189 219210521 /nfs/dbraw/zinc/21/05/21/219210521.db2.gz DWYUAADGYNHHBW-SXWSKBOKSA-N -1 0 340.291 2.795 50 30 EFEARM N#Cc1c(NC(=O)Cc2ccccc2C(=O)[O-])sc2c1CCC2 ZINC000071289170 215754666 /nfs/dbraw/zinc/75/46/66/215754666.db2.gz KNEJTIDLLJVOLL-UHFFFAOYSA-N -1 0 326.377 2.988 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(C(C)C)cc1 ZINC000000074457 209403025 /nfs/dbraw/zinc/40/30/25/209403025.db2.gz YNYIRYJQVBFYET-INIZCTEOSA-N -1 0 331.368 2.569 50 30 EFEARM N#Cc1ccnc(N2CCC(Oc3ccccc3F)(C(=O)[O-])CC2)c1 ZINC000072426639 216217426 /nfs/dbraw/zinc/21/74/26/216217426.db2.gz ROQWKHVLBLAEHK-UHFFFAOYSA-N -1 0 341.342 2.595 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2cccc3c2NCCC3)C1 ZINC000091365104 217997522 /nfs/dbraw/zinc/99/75/22/217997522.db2.gz BKAVGFBPEGHNQY-IBGZPJMESA-N -1 0 328.412 2.928 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2c(F)c(F)ccc2OC)C1 ZINC000091435214 218005004 /nfs/dbraw/zinc/00/50/04/218005004.db2.gz SDUOMPQNLJDAIV-KRWDZBQOSA-N -1 0 339.338 2.857 50 30 EFEARM COc1cccc(NS(=O)(=O)[N-]C(=O)c2c[nH]c3ccccc23)c1 ZINC000006757629 533618385 /nfs/dbraw/zinc/61/83/85/533618385.db2.gz DBRPXLOOPZYVES-UHFFFAOYSA-N -1 0 345.380 2.838 50 30 EFEARM Cc1sc(NC(=O)COCC(=O)[O-])c(C#N)c1-c1ccccc1 ZINC000017067678 264013822 /nfs/dbraw/zinc/01/38/22/264013822.db2.gz DTQQPLUYAWVBSU-UHFFFAOYSA-N -1 0 330.365 2.635 50 30 EFEARM Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(C(=O)[O-])cc1 ZINC000071711886 300905345 /nfs/dbraw/zinc/90/53/45/300905345.db2.gz LQQZTWIXRRKFNR-UHFFFAOYSA-N -1 0 333.351 2.610 50 30 EFEARM N#C[C@]12C(=O)[N-]C(=O)[C@@]1(C#N)C1c3ccccc3C2c2ccccc21 ZINC000045070491 303173751 /nfs/dbraw/zinc/17/37/51/303173751.db2.gz HDEMPJHKOPJMTG-BIUPVWIKSA-N -1 0 325.327 2.794 50 30 EFEARM O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1[O-] ZINC000034799302 304802048 /nfs/dbraw/zinc/80/20/48/304802048.db2.gz BMBMODXLXKRKJF-LDADJPATSA-N -1 0 327.340 2.888 50 30 EFEARM COc1ccc(OC)c(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000001301656 462578624 /nfs/dbraw/zinc/57/86/24/462578624.db2.gz NJUQFJUERQSUOI-VXLYETTFSA-N -1 0 348.366 2.969 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2F)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000000207853 471334777 /nfs/dbraw/zinc/33/47/77/471334777.db2.gz VSBXQTUZEZYYDS-NTODXPRQSA-N -1 0 343.354 2.532 50 30 EFEARM CCOC(=O)/C(=N/[N-]c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000000283659 471343559 /nfs/dbraw/zinc/34/35/59/471343559.db2.gz SIQRAJLTVGQMSB-MNDPQUGUSA-N -1 0 346.408 2.757 50 30 EFEARM C=CCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000001828804 471399315 /nfs/dbraw/zinc/39/93/15/471399315.db2.gz LPGLYVDAHHUSHO-WQLSENKSSA-N -1 0 335.406 2.537 50 30 EFEARM C=CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000001835894 471399384 /nfs/dbraw/zinc/39/93/84/471399384.db2.gz AEZGVSCOIZTTBC-RAXLEYEMSA-N -1 0 349.433 2.927 50 30 EFEARM COc1ccc(CN2c3ccc(C)cc3/C(=N/[O-])C2=O)cc1OC ZINC000002700837 471417584 /nfs/dbraw/zinc/41/75/84/471417584.db2.gz BLEQJZFVIDOGIN-ZPHPHTNESA-N -1 0 326.352 2.737 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004852387 471477531 /nfs/dbraw/zinc/47/75/31/471477531.db2.gz LCWYHMXNOPUHCS-ZPFYTHJMSA-N -1 0 339.391 2.701 50 30 EFEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccc2c(c1)OCCO2 ZINC000005379616 471502696 /nfs/dbraw/zinc/50/26/96/471502696.db2.gz LBYRCHSLTRGKTA-VXLYETTFSA-N -1 0 346.350 2.723 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(N)cc2)c1=O ZINC000006492936 471547785 /nfs/dbraw/zinc/54/77/85/471547785.db2.gz HSGLZPITOBQAPL-UHFFFAOYSA-N -1 0 335.363 2.728 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2c(Cl)cccc2Cl)C1=O ZINC000017242562 471958468 /nfs/dbraw/zinc/95/84/68/471958468.db2.gz ONJPPRIDYWFXMV-CLFYSBASSA-N -1 0 325.151 2.641 50 30 EFEARM CN1C(=O)C[C@H](C(=O)[O-])S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000100262406 472526600 /nfs/dbraw/zinc/52/66/00/472526600.db2.gz YFUCTAGBQAOWKN-VGGUHSJCSA-N -1 0 332.303 2.741 50 30 EFEARM Cc1[nH]c(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c(C)c1C(=O)[O-] ZINC000071762479 472561526 /nfs/dbraw/zinc/56/15/26/472561526.db2.gz JMDFCZHQEOVKBT-UHFFFAOYSA-N -1 0 333.351 2.908 50 30 EFEARM N#CCCn1c(=O)c(C(=O)NCc2ccccc2)c([O-])c2ccccc21 ZINC000170624776 473567884 /nfs/dbraw/zinc/56/78/84/473567884.db2.gz LFMCMVSKYNVRDH-UHFFFAOYSA-N -1 0 347.374 2.551 50 30 EFEARM Cc1ccc2[nH]c3c(nc([O-])n(N=Cc4ccccc4F)c3=O)c2c1 ZINC000253532977 474762589 /nfs/dbraw/zinc/76/25/89/474762589.db2.gz PZODKDBUBZPUSN-UHFFFAOYSA-N -1 0 336.326 2.913 50 30 EFEARM O=S(=O)([O-])CCCN1CCS/C1=C/C=Nc1ccccc1 ZINC000254590730 474772230 /nfs/dbraw/zinc/77/22/30/474772230.db2.gz DMMOMOLSKPDLPY-HOEVUHEGSA-N -1 0 326.443 2.557 50 30 EFEARM CCc1cc(/C(Cc2nc3ccccc3n2C)=N/[O-])c(O)cc1O ZINC000004651832 523736042 /nfs/dbraw/zinc/73/60/42/523736042.db2.gz NHBKGWABPYPLFG-XSFVSMFZSA-N -1 0 325.368 2.968 50 30 EFEARM COc1cccc(/C=C2/Oc3cc(OCC(=O)[O-])ccc3C2=O)c1 ZINC000002136449 1275682394 /nfs/dbraw/zinc/68/23/94/1275682394.db2.gz BMDBRLWGRLRTNU-LZYBPNLTSA-N -1 0 326.304 2.775 50 30 EFEARM Brc1ccccc1-c1ccc(CN=Nc2nn[n-]n2)o1 ZINC000004680460 1423488389 /nfs/dbraw/zinc/48/83/89/1423488389.db2.gz BQGCGRARSNUIMP-VGOFMYFVSA-N -1 0 333.149 2.668 50 30 EFEARM C=CCN(CC#Cc1ccccc1)C(=O)c1cccc(NCC(=O)[O-])c1 ZINC000055387314 214315869 /nfs/dbraw/zinc/31/58/69/214315869.db2.gz GACBSSMYKZRQLG-UHFFFAOYSA-N -1 0 348.402 2.863 50 30 EFEARM CC(=O)C1=C([O-])[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000100061481 219089857 /nfs/dbraw/zinc/08/98/57/219089857.db2.gz SZINUGQCTHLQAZ-DQYPLSBCSA-N -1 0 336.391 2.828 50 30 in-vitro EFEARM COc1ccc(OC)c(NC=CC([O-])=C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100331449 219096939 /nfs/dbraw/zinc/09/69/39/219096939.db2.gz IEQYLNZHDWYHKJ-FPLPWBNLSA-N -1 0 345.395 2.773 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2nc(C)cs2)c1=O ZINC000100478667 219100463 /nfs/dbraw/zinc/10/04/63/219100463.db2.gz ACIHUUDPSKNVCP-UHFFFAOYSA-N -1 0 341.392 2.910 50 30 EFEARM C/N=C1/S/C(=C/C(=O)[O-])C(=O)N1CCc1c[nH]c2ccc(C)cc12 ZINC000101379768 219125394 /nfs/dbraw/zinc/12/53/94/219125394.db2.gz WIPKTODWEVDKKH-LEOYLKIESA-N -1 0 343.408 2.549 50 30 EFEARM C=CC[C@@H]1N(c2ccccc2Cl)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004174143 210140155 /nfs/dbraw/zinc/14/01/55/210140155.db2.gz WUUOXQDEXRFYJX-SUKQMUEJSA-N -1 0 345.782 2.656 50 30 EFEARM CC(O)=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000004037895 210106569 /nfs/dbraw/zinc/10/65/69/210106569.db2.gz HBDFAJNGAOMTDN-INIZCTEOSA-N -1 0 337.331 2.874 50 30 EFEARM COc1ccc(C=Nc2c(=S)[nH][n-]c2-c2ccccn2)cc1OC ZINC000102285660 219193182 /nfs/dbraw/zinc/19/31/82/219193182.db2.gz WGAGEDPBWTYWGU-JJLFXSABSA-N -1 0 340.408 2.633 50 30 EFEARM Cc1sc(NC(=O)COCC(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017071831 211953443 /nfs/dbraw/zinc/95/34/43/211953443.db2.gz JSRAORQZHOZDEA-UHFFFAOYSA-N -1 0 344.392 2.943 50 30 EFEARM COc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1OC ZINC000016156637 211887258 /nfs/dbraw/zinc/88/72/58/211887258.db2.gz YGGQSFAKSUYDMP-AUWJEWJLSA-N -1 0 338.315 2.865 50 30 biogenic EFEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)[O-])ccc3C2=O)c1 ZINC000012890113 211475955 /nfs/dbraw/zinc/47/59/55/211475955.db2.gz BMDBRLWGRLRTNU-PXNMLYILSA-N -1 0 326.304 2.775 50 30 biogenic EFEARM C=CCN1C(=O)[N-]C(=O)C(=CNc2cc(Cl)cc(Cl)c2)C1=O ZINC000012062401 211284980 /nfs/dbraw/zinc/28/49/80/211284980.db2.gz ILWAZOQXPMMVOH-YRNVUSSQSA-N -1 0 340.166 2.554 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(c2ccc(C(=O)N3CCCC3)cn2)C1 ZINC000091657108 218042513 /nfs/dbraw/zinc/04/25/13/218042513.db2.gz ANHNDWVJWHHBRY-LJQANCHMSA-N -1 0 343.427 2.565 50 30 EFEARM C=CC[C@@H]1N(c2ccccc2Cl)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004981864 210348609 /nfs/dbraw/zinc/34/86/09/210348609.db2.gz WUUOXQDEXRFYJX-KQVLKZGSSA-N -1 0 345.782 2.656 50 30 EFEARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C#N)c2cccnc12 ZINC000004771540 210274321 /nfs/dbraw/zinc/27/43/21/210274321.db2.gz FDKULQDQBVURBN-UHFFFAOYSA-N -1 0 339.376 2.916 50 30 EFEARM COc1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)c(C#N)c(N)n2)cn1 ZINC000072144522 286263504 /nfs/dbraw/zinc/26/35/04/286263504.db2.gz LBRFFITUZGLIEJ-UHFFFAOYSA-N -1 0 346.346 2.971 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(C)cc2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000239338736 277781619 /nfs/dbraw/zinc/78/16/19/277781619.db2.gz LCWYHMXNOPUHCS-QRXRQMIZSA-N -1 0 339.391 2.701 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2F)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004454615 277781976 /nfs/dbraw/zinc/78/19/76/277781976.db2.gz VSBXQTUZEZYYDS-LAIHZFQQSA-N -1 0 343.354 2.532 50 30 EFEARM COc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1OC ZINC000001298732 462578846 /nfs/dbraw/zinc/57/88/46/462578846.db2.gz XXTOVADTLPKMPM-VXLYETTFSA-N -1 0 348.366 2.969 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000000207863 471334926 /nfs/dbraw/zinc/33/49/26/471334926.db2.gz WOALJGRKQHMPHP-XZLOLGPPSA-N -1 0 343.354 2.532 50 30 EFEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000000337799 471349566 /nfs/dbraw/zinc/34/95/66/471349566.db2.gz UXEKFASJJKJHMD-UHFFFAOYSA-N -1 0 335.341 2.618 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cccc(Cl)c2Cl)C1=O ZINC000002121506 471401528 /nfs/dbraw/zinc/40/15/28/471401528.db2.gz JDQHZWBXWOVJHM-VQHVLOKHSA-N -1 0 325.151 2.641 50 30 EFEARM O=C([O-])CCCC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003045095 471431887 /nfs/dbraw/zinc/43/18/87/471431887.db2.gz ILPDKXODDYOILJ-UHFFFAOYSA-N -1 0 345.186 2.529 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(F)cc2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004981059 471482059 /nfs/dbraw/zinc/48/20/59/471482059.db2.gz WOALJGRKQHMPHP-PPLBCVRQSA-N -1 0 343.354 2.532 50 30 EFEARM CC(C)OC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238265 471493441 /nfs/dbraw/zinc/49/34/41/471493441.db2.gz YNWLWHVCHIXBGT-LLVKDONJSA-N -1 0 343.408 2.741 50 30 EFEARM CCc1nc(SCC(=O)Nc2ccccc2Cl)[n-]c(=O)c1C#N ZINC000005238945 471494041 /nfs/dbraw/zinc/49/40/41/471494041.db2.gz CFYDLTOMCFGDBK-UHFFFAOYSA-N -1 0 348.815 2.588 50 30 EFEARM CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[n-]c(=O)c1C#N ZINC000005238960 471494407 /nfs/dbraw/zinc/49/44/07/471494407.db2.gz AEJKVKRASDVVQH-UHFFFAOYSA-N -1 0 342.424 2.552 50 30 EFEARM COC(=O)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000005910226 471525088 /nfs/dbraw/zinc/52/50/88/471525088.db2.gz ABFFQNIZKUXITR-CXUHLZMHSA-N -1 0 328.353 2.869 50 30 EFEARM COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)c(C(=O)[O-])c1OC ZINC000031829084 472397941 /nfs/dbraw/zinc/39/79/41/472397941.db2.gz DZHKCOCZYQVFIV-MFOYZWKCSA-N -1 0 345.311 2.756 50 30 EFEARM COc1ccccc1OCCN1c2ccc(Cl)cc2/C(=N/[O-])C1=O ZINC000046084765 472509781 /nfs/dbraw/zinc/50/97/81/472509781.db2.gz MVRYSCRFIHDYMO-MNDPQUGUSA-N -1 0 346.770 2.953 50 30 EFEARM COc1ccc(/C(COC(=O)c2cccc([N+](=O)[O-])c2)=N/[O-])cc1 ZINC000102519830 472579679 /nfs/dbraw/zinc/57/96/79/472579679.db2.gz SCDUUJITRJVZBA-BMRADRMJSA-N -1 0 330.296 2.639 50 30 EFEARM CCn1ccnc1CN(C)[C@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095362840 473190766 /nfs/dbraw/zinc/19/07/66/473190766.db2.gz RFCRCRQNFBOPNS-KRWDZBQOSA-N -1 0 340.427 2.962 50 30 EFEARM COCc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)ccc1OC ZINC000227173031 474243797 /nfs/dbraw/zinc/24/37/97/474243797.db2.gz YTMZJDFDEULRTN-GQCTYLIASA-N -1 0 330.336 2.705 50 30 EFEARM COc1ccccc1C/C(=N/[O-])c1ccc(OCC(C)=O)cc1O ZINC000031814963 524368329 /nfs/dbraw/zinc/36/83/29/524368329.db2.gz JOWORLQFGFGYRM-MNDPQUGUSA-N -1 0 329.352 2.790 50 30 EFEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(-c2nc[nH]n2)c1 ZINC000828327472 1296012006 /nfs/dbraw/zinc/01/20/06/1296012006.db2.gz USBPWUGMMQGWBD-NTEUORMPSA-N -1 0 332.319 2.569 50 30 EFEARM Cc1nc(NCc2[nH]nc3c2CCCCC3)c(C#N)cc1C(=O)[O-] ZINC001506399802 1405750863 /nfs/dbraw/zinc/75/08/63/1405750863.db2.gz QGFJLSYUPXHNFA-UHFFFAOYSA-N -1 0 325.372 2.564 50 30 EFEARM S=c1[n-]nc(-c2n[nH]c3c2CCC3)n1N=CC=Cc1ccco1 ZINC000009358954 201775911 /nfs/dbraw/zinc/77/59/11/201775911.db2.gz QNHXZESVEAJTLD-JJJMAJKISA-N -1 0 326.385 2.960 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccc(C)cc1 ZINC000020057363 202030646 /nfs/dbraw/zinc/03/06/46/202030646.db2.gz SJZNHHZNFFKPHK-QGZVFWFLSA-N -1 0 345.395 2.924 50 30 EFEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(O)c2O)cc1 ZINC000022033826 202077867 /nfs/dbraw/zinc/07/78/67/202077867.db2.gz UZDCZXPELNHCRQ-CAOOACKPSA-N -1 0 342.380 2.915 50 30 EFEARM C=CCn1c(=O)c(-c2nc3ccccc3c(=O)[nH]2)c([O-])c2ccccc21 ZINC000100329695 202312104 /nfs/dbraw/zinc/31/21/04/202312104.db2.gz YLMDZFICPMGTGE-UHFFFAOYSA-N -1 0 345.358 2.797 50 30 EFEARM Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)[O-])n1 ZINC000000084185 201431556 /nfs/dbraw/zinc/43/15/56/201431556.db2.gz JXEFSAMWNSQDOA-UHFFFAOYSA-N -1 0 341.392 2.999 50 30 EFEARM CCOc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000001246224 201500940 /nfs/dbraw/zinc/50/09/40/201500940.db2.gz ABQBSJOYEZCRCN-YBFXNURJSA-N -1 0 332.367 2.773 50 30 EFEARM Cn1cc(-c2cc(-c3cc(C(=O)[O-])cs3)nc(N)c2C#N)cc1C#N ZINC000071775496 203111629 /nfs/dbraw/zinc/11/16/29/203111629.db2.gz VOUKAPZLNMVBSK-UHFFFAOYSA-N -1 0 349.375 2.839 50 30 EFEARM N#Cc1cccnc1N1CCC(Oc2ccccc2F)(C(=O)[O-])CC1 ZINC000072448018 203227425 /nfs/dbraw/zinc/22/74/25/203227425.db2.gz MJRATAOAZKEATI-UHFFFAOYSA-N -1 0 341.342 2.595 50 30 EFEARM N#Cc1cccc(N2CCC(Oc3ccc(F)cc3)(C(=O)[O-])CC2)n1 ZINC000072418996 203218648 /nfs/dbraw/zinc/21/86/48/203218648.db2.gz CGAACMFPGDSTGX-UHFFFAOYSA-N -1 0 341.342 2.595 50 30 EFEARM O=C(Oc1cccc(/C=N/[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103760643 204086617 /nfs/dbraw/zinc/08/66/17/204086617.db2.gz OOXXCAQEWZJVKW-OVCLIPMQSA-N -1 0 331.240 2.530 50 30 EFEARM O=[N+]([O-])c1ccc2c(c1)/C(=N\[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 ZINC000100467852 275037732 /nfs/dbraw/zinc/03/77/32/275037732.db2.gz CPGLUGPWOUGEJN-BUHFOSPRSA-N -1 0 330.212 2.618 50 30 EFEARM Cc1n[nH]c(C)c1-c1cc(-c2ccc(C(=O)[O-])cc2)c(C#N)c(N)n1 ZINC000072133640 302477189 /nfs/dbraw/zinc/47/71/89/302477189.db2.gz HYVGWXCOFBWWNG-UHFFFAOYSA-N -1 0 333.351 2.908 50 30 EFEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1 ZINC000001867942 471399416 /nfs/dbraw/zinc/39/94/16/471399416.db2.gz KHJGKIAEUCHFBJ-PEHNMLCRSA-N -1 0 349.433 2.926 50 30 EFEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccco2)N(c2ccccc2)C1=O ZINC000004189026 471461763 /nfs/dbraw/zinc/46/17/63/471461763.db2.gz IYIYQTSVISWHQU-XLLHKAGKSA-N -1 0 343.364 2.593 50 30 EFEARM C=CCNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000004510811 471466686 /nfs/dbraw/zinc/46/66/86/471466686.db2.gz XOMFADPWJDBWMH-VCHYOVAHSA-N -1 0 329.381 2.629 50 30 EFEARM Cc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000004738544 471474032 /nfs/dbraw/zinc/47/40/32/471474032.db2.gz CGXZLHZIWUXYKG-VYXQJKENSA-N -1 0 339.326 2.736 50 30 EFEARM CCc1nc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)[n-]c(=O)c1C#N ZINC000005238994 471493661 /nfs/dbraw/zinc/49/36/61/471493661.db2.gz LRNRDJXHCVYWFQ-NSHDSACASA-N -1 0 342.424 2.632 50 30 EFEARM O=c1c2ccccc2nc(NN=Cc2c(O)ccc3ccccc32)n1[O-] ZINC000005342269 471501285 /nfs/dbraw/zinc/50/12/85/471501285.db2.gz CJYCDMVJYJXMEA-RGVLZGJSSA-N -1 0 346.346 2.939 50 30 EFEARM COc1ccc2ccccc2c1C=Nn1c(=O)c(C)n[n-]c1=S ZINC000008228483 471673120 /nfs/dbraw/zinc/67/31/20/471673120.db2.gz GXRUXJGPPFAUGR-RQZCQDPDSA-N -1 0 326.381 2.653 50 30 EFEARM C=CCSc1nnc(-c2cc(Br)ccc2N)c(=O)[n-]1 ZINC000008581590 471695116 /nfs/dbraw/zinc/69/51/16/471695116.db2.gz GDUOFAUMXWOTRA-UHFFFAOYSA-N -1 0 339.218 2.867 50 30 EFEARM N#Cc1ccc2ncc(S(=O)(=O)c3cc(F)cc(F)c3)c([O-])c2c1 ZINC000015829356 471918443 /nfs/dbraw/zinc/91/84/43/471918443.db2.gz NCBXOKGFMJTRLU-UHFFFAOYSA-N -1 0 346.314 2.923 50 30 EFEARM CCn1ncc(Br)c1/C=C/C(=O)c1ccc(O)cc1[O-] ZINC000017070822 471955410 /nfs/dbraw/zinc/95/54/10/471955410.db2.gz VNBQKVFHXFKSAA-AATRIKPKSA-N -1 0 337.173 2.973 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000038144604 472018842 /nfs/dbraw/zinc/01/88/42/472018842.db2.gz WVDJVZCLXNOQCZ-VGOFMYFVSA-N -1 0 347.243 2.563 50 30 EFEARM COc1ccccc1OCCCN1c2ccccc2/C(=N/[O-])C1=O ZINC000046085072 472509804 /nfs/dbraw/zinc/50/98/04/472509804.db2.gz RUISIHJALRWGCW-ZPHPHTNESA-N -1 0 326.352 2.689 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)cn2)c1=O ZINC000100331654 472527028 /nfs/dbraw/zinc/52/70/28/472527028.db2.gz PQHOFFHHEWXYJY-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ncccc2C)c1=O ZINC000100331643 472527239 /nfs/dbraw/zinc/52/72/39/472527239.db2.gz VAOYGZCNCIHQPR-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)NCc2ccc(OC)cc2)C1 ZINC000091255551 472749230 /nfs/dbraw/zinc/74/92/30/472749230.db2.gz QVILIHUWSYVHTH-SFHVURJKSA-N -1 0 332.400 2.648 50 30 EFEARM O=[N+]([O-])c1cccc(C=NNc2nnc3c4ccccc4[nH]c3n2)c1[O-] ZINC000252679487 474709983 /nfs/dbraw/zinc/70/99/83/474709983.db2.gz NGQOOZFSDQRCBC-UHFFFAOYSA-N -1 0 349.310 2.566 50 30 EFEARM CCCCOC(=O)N=c1[n-]nc(CC(=O)NCc2ccccc2)s1 ZINC000005013309 520701340 /nfs/dbraw/zinc/70/13/40/520701340.db2.gz SFNFGUDDNKDFSG-UHFFFAOYSA-N -1 0 348.428 2.759 50 30 EFEARM COC(=O)C[C@@H](c1ccco1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217904799 536313353 /nfs/dbraw/zinc/31/33/53/536313353.db2.gz HUGGNIBLSPRQAK-LBPRGKRZSA-N -1 0 326.304 2.818 50 30 biogenic EFEARM CCCCCCNC(=O)c1c([O-])c2ccccc2n(CCC#N)c1=O ZINC000205023659 564078781 /nfs/dbraw/zinc/07/87/81/564078781.db2.gz WTUYMEKZUQUAQD-UHFFFAOYSA-N -1 0 341.411 2.931 50 30 EFEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100431681 219099189 /nfs/dbraw/zinc/09/91/89/219099189.db2.gz OWDAHVHZMJDLAX-FXBPSFAMSA-N -1 0 335.367 2.836 50 30 EFEARM C=CCn1c(=O)c(C(=O)Nc2ccccc2O)c([O-])c2ccccc21 ZINC000100502074 219100486 /nfs/dbraw/zinc/10/04/86/219100486.db2.gz NPXKTBYOGCWHNX-UHFFFAOYSA-N -1 0 336.347 2.851 50 30 EFEARM CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C#N)c1=O ZINC000100670478 219104030 /nfs/dbraw/zinc/10/40/30/219104030.db2.gz XAMZLSCAAIKUQN-UHFFFAOYSA-N -1 0 333.347 2.851 50 30 EFEARM COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)c(OC)c1 ZINC000100835162 219109029 /nfs/dbraw/zinc/10/90/29/219109029.db2.gz LENNIPJPVKYXPS-RAXLEYEMSA-N -1 0 325.320 2.802 50 30 EFEARM CCCCCCCCCCCC(=O)OC[C@@H](O)CS(=O)(=O)[O-] ZINC000101022767 219114662 /nfs/dbraw/zinc/11/46/62/219114662.db2.gz QSCVMVDOAMAIHJ-CQSZACIVSA-N -1 0 338.466 2.699 50 30 EFEARM C=C(C)COc1ccc(C(=O)N[C@H](C(=O)[O-])c2c(C)n[nH]c2C)cc1 ZINC000067741059 215201213 /nfs/dbraw/zinc/20/12/13/215201213.db2.gz NOEBSUGAJDITDE-INIZCTEOSA-N -1 0 343.383 2.537 50 30 EFEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc([N+](=O)[O-])ccc1[O-] ZINC000049597444 214021908 /nfs/dbraw/zinc/02/19/08/214021908.db2.gz HHOODMSZEWJBGK-DAFODLJHSA-N -1 0 327.292 2.968 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2c(F)c(F)ccc2OC)C1 ZINC000091435212 218004912 /nfs/dbraw/zinc/00/49/12/218004912.db2.gz SDUOMPQNLJDAIV-QGZVFWFLSA-N -1 0 339.338 2.857 50 30 EFEARM CCCc1cc(=O)oc2c(C)c([O-])c(-c3ccc(C#N)c(=O)[nH]3)cc12 ZINC000011866515 211260928 /nfs/dbraw/zinc/26/09/28/211260928.db2.gz IIARWRJAVKXTST-UHFFFAOYSA-N -1 0 336.347 2.987 50 30 EFEARM CCn1ccnc1CN(C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095362841 218295244 /nfs/dbraw/zinc/29/52/44/218295244.db2.gz RFCRCRQNFBOPNS-QGZVFWFLSA-N -1 0 340.427 2.962 50 30 EFEARM O=C([O-])Cn1c2ccccc2nc1SCCOc1ccccc1 ZINC000006112110 258051675 /nfs/dbraw/zinc/05/16/75/258051675.db2.gz DIFSJPMGIJWIGW-UHFFFAOYSA-O -1 0 329.401 2.711 50 30 EFEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1 ZINC000102799995 258069487 /nfs/dbraw/zinc/06/94/87/258069487.db2.gz YEERIRCECNUBJA-HVESIFNPSA-N -1 0 337.375 2.755 50 30 EFEARM CC1(C)Cc2c(C#N)c(SCC(=O)[O-])nc(N3CCCC3)c2CO1 ZINC000000547255 281369407 /nfs/dbraw/zinc/36/94/07/281369407.db2.gz DPAPZZYDOREVAS-UHFFFAOYSA-N -1 0 347.440 2.581 50 30 EFEARM Cn1nc(-c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000000157307 471328695 /nfs/dbraw/zinc/32/86/95/471328695.db2.gz OQISFSZFAOYENV-UHFFFAOYSA-N -1 0 338.392 2.760 50 30 EFEARM Cc1ccc(CN2CCN(/N=C/c3ccccc3C(=O)[O-])CC2)cc1 ZINC000000232192 471339278 /nfs/dbraw/zinc/33/92/78/471339278.db2.gz NAZNHYNGBYEIET-KGENOOAVSA-N -1 0 337.423 2.845 50 30 EFEARM C=CCn1c(=O)c2c(nc1SCC(=O)[O-])sc1c2CCCC1 ZINC000000352252 471351012 /nfs/dbraw/zinc/35/10/12/471351012.db2.gz FAUABQMXVULMHS-UHFFFAOYSA-N -1 0 336.438 2.700 50 30 EFEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cccs4)c3=O)c2c1 ZINC000001268061 471384295 /nfs/dbraw/zinc/38/42/95/471384295.db2.gz BXAIFJLIKSTPRU-CAOOACKPSA-N -1 0 340.364 2.536 50 30 EFEARM C=C(C)C[C@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004852392 471477697 /nfs/dbraw/zinc/47/76/97/471477697.db2.gz LCWYHMXNOPUHCS-XFEYQPKCSA-N -1 0 339.391 2.701 50 30 EFEARM CCc1nc(S[C@H](C)C(=O)Nc2ccccc2C)[n-]c(=O)c1C#N ZINC000005238997 471493921 /nfs/dbraw/zinc/49/39/21/471493921.db2.gz KHVGSVSOKDKADL-LLVKDONJSA-N -1 0 342.424 2.632 50 30 EFEARM CCCCOC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238255 471494325 /nfs/dbraw/zinc/49/43/25/471494325.db2.gz KAWQHIMXTUFSRS-UHFFFAOYSA-N -1 0 343.408 2.744 50 30 EFEARM C=CCn1c(=O)c(C(=O)Nc2ccc(O)cc2)c([O-])c2ccccc21 ZINC000005685802 471516622 /nfs/dbraw/zinc/51/66/22/471516622.db2.gz UWEJIMVECVLKGI-UHFFFAOYSA-N -1 0 336.347 2.851 50 30 EFEARM O=c1nc(N/N=C/c2c[nH]c3ccccc23)[n-]nc1Cc1ccccc1 ZINC000006681443 471559763 /nfs/dbraw/zinc/55/97/63/471559763.db2.gz HAGUWKHSZRTYSE-CIAFOILYSA-N -1 0 344.378 2.683 50 30 EFEARM COc1ccc(NS(=O)(=O)[N-]C(=O)c2c[nH]c3ccccc23)cc1 ZINC000006719698 471562523 /nfs/dbraw/zinc/56/25/23/471562523.db2.gz KATVHNMTSFJUHX-UHFFFAOYSA-N -1 0 345.380 2.838 50 30 EFEARM Cn1c2ccccc2s/c1=N\N=C\c1cccc([N+](=O)[O-])c1[O-] ZINC000013195089 471820900 /nfs/dbraw/zinc/82/09/00/471820900.db2.gz YNLBKFRONSRQCF-CEIRTLRLSA-N -1 0 328.353 2.788 50 30 EFEARM C=C(C)COc1ccc(C(=O)N[C@@H](CC(=O)[O-])C(F)(F)F)cc1 ZINC000063884831 472824872 /nfs/dbraw/zinc/82/48/72/472824872.db2.gz YKUQEXFSTDNKGT-LBPRGKRZSA-N -1 0 331.290 2.777 50 30 EFEARM C=CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(C(=O)[O-])c32)cc1Cl ZINC000065461523 472947401 /nfs/dbraw/zinc/94/74/01/472947401.db2.gz HVZURVZJXIVQLW-SECBINFHSA-N -1 0 347.758 2.800 50 30 EFEARM C[C@@H](Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1)C(=O)[O-] ZINC000004739396 210266221 /nfs/dbraw/zinc/26/62/21/210266221.db2.gz FOCYWJGXSWIFHQ-JDAJCMJVSA-N -1 0 329.312 2.893 50 30 EFEARM C[C@H](Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1)C(=O)[O-] ZINC000004739395 210265866 /nfs/dbraw/zinc/26/58/66/210265866.db2.gz FOCYWJGXSWIFHQ-MUOOZZNISA-N -1 0 329.312 2.893 50 30 EFEARM N#Cc1c2nc(CCC(=O)[O-])nn2ccc1-c1ccc(Cl)cc1 ZINC000004489572 210202261 /nfs/dbraw/zinc/20/22/61/210202261.db2.gz QLUXBAOVNJWUPD-UHFFFAOYSA-N -1 0 326.743 2.939 50 30 EFEARM Cc1c([N+](=O)[O-])cc(/C(=N\[O-])c2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000100998370 219113306 /nfs/dbraw/zinc/11/33/06/219113306.db2.gz NGIVKSACOXXHKE-PFONDFGASA-N -1 0 346.255 2.946 50 30 EFEARM CC(C)CNC(=O)[N-]S(=O)(=O)c1cnccc1Nc1ccccc1 ZINC000021984235 212267740 /nfs/dbraw/zinc/26/77/40/212267740.db2.gz ZRXHMFXZUAUNLM-UHFFFAOYSA-N -1 0 348.428 2.674 50 30 EFEARM COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)ccc1O ZINC000008829237 211009718 /nfs/dbraw/zinc/00/97/18/211009718.db2.gz APTMPCBBQGEFAP-GIJQJNRQSA-N -1 0 334.339 2.666 50 30 EFEARM CCOc1ccc2c(c1)C(=NNc1cccc(C(=O)[O-])c1)C(=O)N2 ZINC000005124128 210395181 /nfs/dbraw/zinc/39/51/81/210395181.db2.gz IRAFWYZYASAPBU-UHFFFAOYSA-N -1 0 325.324 2.552 50 30 EFEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(O)cc4O)nnc-3c2c1 ZINC000005030940 210368085 /nfs/dbraw/zinc/36/80/85/210368085.db2.gz MMZJENFLNKIQJL-DJKKODMXSA-N -1 0 348.366 2.926 50 30 EFEARM O=[N+]([O-])c1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004976325 210346610 /nfs/dbraw/zinc/34/66/10/210346610.db2.gz GGONYRPZLDZZLM-RQZCQDPDSA-N -1 0 333.311 2.860 50 30 EFEARM Cc1nc(-c2ccc(OC[C@H](C)CO)c(C#N)c2)sc1C(=O)[O-] ZINC000000009240 208550077 /nfs/dbraw/zinc/55/00/77/208550077.db2.gz FPODSLPQWIIKKI-SECBINFHSA-N -1 0 332.381 2.696 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(F)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000000529146 277781590 /nfs/dbraw/zinc/78/15/90/277781590.db2.gz WOALJGRKQHMPHP-NTODXPRQSA-N -1 0 343.354 2.532 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(C)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004852400 277781687 /nfs/dbraw/zinc/78/16/87/277781687.db2.gz LCWYHMXNOPUHCS-QOSLBHJFSA-N -1 0 339.391 2.701 50 30 EFEARM Cc1c([O-])c(C(=O)/C=C/N(C)C)cc2c3c(c(=O)oc12)CCCC3 ZINC000013692108 300982789 /nfs/dbraw/zinc/98/27/89/300982789.db2.gz SNSAJBQOBGWGMW-CMDGGOBGSA-N -1 0 327.380 2.944 50 30 EFEARM N#Cc1c(N)nc2sc3c([nH]c(=O)cc3[O-])c2c1-c1ccccc1 ZINC000004945465 303177033 /nfs/dbraw/zinc/17/70/33/303177033.db2.gz RJJJYOMUQUUMRO-UHFFFAOYSA-N -1 0 334.360 2.964 50 30 EFEARM Cc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)NC(C)C)c1 ZINC000000005823 471317335 /nfs/dbraw/zinc/31/73/35/471317335.db2.gz NGBFQHCMQULJNZ-UHFFFAOYSA-N -1 0 348.428 2.734 50 30 fda EFEARM COc1ccccc1N1CCN(/N=C/c2ccc(C(=O)[O-])cc2)CC1 ZINC000000232160 471338885 /nfs/dbraw/zinc/33/88/85/471338885.db2.gz NGPGEDHFOANAAR-XSFVSMFZSA-N -1 0 339.395 2.550 50 30 EFEARM COc1ccccc1N1CCN(/N=C/c2ccccc2C(=O)[O-])CC1 ZINC000000232169 471339469 /nfs/dbraw/zinc/33/94/69/471339469.db2.gz MYEPOEGBNGCBAR-XSFVSMFZSA-N -1 0 339.395 2.550 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(C=NN2C(=S)N=NC2c2ccccc2)c1 ZINC000000344583 471349660 /nfs/dbraw/zinc/34/96/60/471349660.db2.gz DEGJTLKSRJXTQL-CXUHLZMHSA-N -1 0 341.352 2.730 50 30 EFEARM CCCCCCCNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000002595968 471412965 /nfs/dbraw/zinc/41/29/65/471412965.db2.gz HCGNXEJAPYDRTA-SQFISAMPSA-N -1 0 345.468 2.878 50 30 EFEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002834455 471424241 /nfs/dbraw/zinc/42/42/41/471424241.db2.gz BVHKEBYIBWWWRD-UHFFFAOYSA-N -1 0 334.357 2.606 50 30 EFEARM CCOc1cc(/C=N/[O-])ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000002990846 471430884 /nfs/dbraw/zinc/43/08/84/471430884.db2.gz HGDFCODWMVUDAB-GZTJUZNOSA-N -1 0 335.381 2.970 50 30 EFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(CN3CCOCC3)cc2)c1 ZINC000005293703 471497779 /nfs/dbraw/zinc/49/77/79/471497779.db2.gz WZNSYVIUKCSOTP-XDHOZWIPSA-N -1 0 341.367 2.883 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000005341904 471501106 /nfs/dbraw/zinc/50/11/06/471501106.db2.gz INFSPPRSFZBLBY-QOSLBHJFSA-N -1 0 339.391 2.701 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CCC)c3ccccc23)C1=O ZINC000013513174 471832018 /nfs/dbraw/zinc/83/20/18/471832018.db2.gz IOCRHGBMLNYZHX-RVDMUPIBSA-N -1 0 337.379 2.699 50 30 EFEARM Cc1n[n-]c(N/N=C/c2ccc(-c3ccccc3Cl)o2)nc1=O ZINC000015015594 471885924 /nfs/dbraw/zinc/88/59/24/471885924.db2.gz RFJDITHRKMCNTL-CAOOACKPSA-N -1 0 329.747 2.833 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccccc1 ZINC000018098006 471969563 /nfs/dbraw/zinc/96/95/63/471969563.db2.gz IINIQSYJRNTYTO-MRXNPFEDSA-N -1 0 331.368 2.616 50 30 biogenic EFEARM COc1ccc(-c2[n-]oc(=O)c2N=Nc2ccc3ncccc3c2)cc1 ZINC000018192597 471972286 /nfs/dbraw/zinc/97/22/86/471972286.db2.gz CJWBOJBWSSULRI-PYCFMQQDSA-N -1 0 346.346 2.972 50 30 EFEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC[C@H](C(=O)c2ccccc2)C1 ZINC000077456210 472530538 /nfs/dbraw/zinc/53/05/38/472530538.db2.gz MFZDFLAYUYUNTI-HNNXBMFYSA-N -1 0 349.390 2.702 50 30 EFEARM CC(C)NS(=O)(=O)c1cc(C(=O)[O-])cc(-c2ccccc2C#N)c1 ZINC000071614495 472554415 /nfs/dbraw/zinc/55/44/15/472554415.db2.gz VMGFHNUDDIDFQU-UHFFFAOYSA-N -1 0 344.392 2.610 50 30 EFEARM CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000004690692 290636553 /nfs/dbraw/zinc/63/65/53/290636553.db2.gz BHHRYKAOJWKLNP-REZTVBANSA-N -1 0 337.788 2.726 50 30 EFEARM C=CCOc1cccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000004682390 210246665 /nfs/dbraw/zinc/24/66/65/210246665.db2.gz WINIMBKIUTUVHE-JLHYYAGUSA-N -1 0 349.433 2.927 50 30 EFEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100005673 219087919 /nfs/dbraw/zinc/08/79/19/219087919.db2.gz XEWSVYZZOOLUIC-DYTRJAOYSA-N -1 0 349.394 2.860 50 30 EFEARM COc1ccc(OC)c(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000100642444 219103552 /nfs/dbraw/zinc/10/35/52/219103552.db2.gz PXFBDHZSZSBPND-RAXLEYEMSA-N -1 0 325.320 2.802 50 30 EFEARM CCOC(=O)c1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100836585 219108468 /nfs/dbraw/zinc/10/84/68/219108468.db2.gz BAMACWLEFMHVGS-PTNGSMBKSA-N -1 0 337.331 2.961 50 30 EFEARM CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2C#N)C[C@H]1C(=O)[O-] ZINC000004241463 210149848 /nfs/dbraw/zinc/14/98/48/210149848.db2.gz GFZOTUBESVHWEI-DOMZBBRYSA-N -1 0 330.384 2.811 50 30 EFEARM C=CC[C@H]1N(c2ccccc2Cl)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004174141 210139662 /nfs/dbraw/zinc/13/96/62/210139662.db2.gz WUUOXQDEXRFYJX-VPKNTQAGSA-N -1 0 345.782 2.656 50 30 EFEARM C=CC[C@@H]1N([C@H](C)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004028782 210103774 /nfs/dbraw/zinc/10/37/74/210103774.db2.gz YWYCUWTWYARELT-NTMFIOTMSA-N -1 0 339.391 2.559 50 30 biogenic EFEARM COc1ccc(C=NNc2ccccc2[N+](=O)[O-])c(C(=O)[O-])c1OC ZINC000003896812 210085877 /nfs/dbraw/zinc/08/58/77/210085877.db2.gz IUJGIOGBSXCEKO-RQZCQDPDSA-N -1 0 345.311 2.756 50 30 EFEARM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(Cc2ccccc2)c1=O ZINC000003298747 209999840 /nfs/dbraw/zinc/99/98/40/209999840.db2.gz MDGSKRBGKJNYMG-UHFFFAOYSA-N -1 0 348.333 2.844 50 30 EFEARM COc1ccc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)c(O)c1 ZINC000036033997 213058406 /nfs/dbraw/zinc/05/84/06/213058406.db2.gz JIVQSIWYJKKVDJ-OCKHKDLRSA-N -1 0 348.366 2.975 50 30 EFEARM CCc1ncc(-c2cc(-c3cccc(C(=O)[O-])c3)nc(N)c2C#N)cn1 ZINC000071749514 215805893 /nfs/dbraw/zinc/80/58/93/215805893.db2.gz BVNPDTHYRIGIQU-UHFFFAOYSA-N -1 0 345.362 2.920 50 30 EFEARM CCOC(=O)C(C#N)=C([O-])c1ccc(NC(=O)c2ccccc2)cc1 ZINC000000289164 209520740 /nfs/dbraw/zinc/52/07/40/209520740.db2.gz DGWZEIICLWPFOO-MRXNPFEDSA-N -1 0 336.347 2.824 50 30 EFEARM N#Cc1cccc(N2CCC(Oc3ccccc3F)(C(=O)[O-])CC2)n1 ZINC000072428017 216218683 /nfs/dbraw/zinc/21/86/83/216218683.db2.gz WLUWEHNVBPWPRA-UHFFFAOYSA-N -1 0 341.342 2.595 50 30 EFEARM C=CCSc1nnc(Cc2cccc(Br)c2)c(=O)[n-]1 ZINC000019897644 212080852 /nfs/dbraw/zinc/08/08/52/212080852.db2.gz PPSKXXKVXYFAGG-UHFFFAOYSA-N -1 0 338.230 2.796 50 30 EFEARM COc1cc(OC)c(OC)cc1C=NNc1ccc(C(=O)[O-])cc1 ZINC000013350894 211549454 /nfs/dbraw/zinc/54/94/54/211549454.db2.gz BJVFANXHSAWCTH-VCHYOVAHSA-N -1 0 330.340 2.857 50 30 EFEARM C=CCc1ccc(C(=O)N2C[C@@H](c3ccncc3)[C@H](C(=O)[O-])C2)cc1 ZINC000091624807 218033179 /nfs/dbraw/zinc/03/31/79/218033179.db2.gz MHYPWLKLMIZCBI-ZWKOTPCHSA-N -1 0 336.391 2.751 50 30 EFEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2O)cc1 ZINC000004926017 210325771 /nfs/dbraw/zinc/32/57/71/210325771.db2.gz CSHNWFXMPNGJFG-RQZCQDPDSA-N -1 0 342.380 2.910 50 30 EFEARM C=CCn1c(COc2cccc(Cl)c2)nnc1SCC(=O)[O-] ZINC000004856453 210302441 /nfs/dbraw/zinc/30/24/41/210302441.db2.gz DCXNQDKBRFTICE-UHFFFAOYSA-N -1 0 339.804 2.873 50 30 EFEARM CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccc(C#N)cc1)C(=O)[O-] ZINC000004241160 278392403 /nfs/dbraw/zinc/39/24/03/278392403.db2.gz XXEWRBYLYOPIDB-GOSISDBHSA-N -1 0 330.384 2.955 50 30 EFEARM Cc1cc(-c2cc(-c3cc(C(=O)[O-])n[nH]3)nc(N)c2C#N)ccc1F ZINC000071735824 301033617 /nfs/dbraw/zinc/03/36/17/301033617.db2.gz XMSWEQLCHOQCOP-UHFFFAOYSA-N -1 0 337.314 2.738 50 30 EFEARM N#C[C@]12C(=O)[N-]C(=O)[C@]1(C#N)C1c3ccccc3C2c2ccccc21 ZINC000045070488 303173694 /nfs/dbraw/zinc/17/36/94/303173694.db2.gz HDEMPJHKOPJMTG-PNGKTBNWSA-N -1 0 325.327 2.794 50 30 EFEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 ZINC000000035660 471318817 /nfs/dbraw/zinc/31/88/17/471318817.db2.gz PKLGTFPUJSNYCS-UHFFFAOYSA-N -1 0 332.381 2.912 50 30 EFEARM O=C1C(=CCNc2ncccn2)C(Cl)=C([O-])C(Cl)=C1Cl ZINC000000377095 471353077 /nfs/dbraw/zinc/35/30/77/471353077.db2.gz ORXRFLXCWVELEK-UHFFFAOYSA-N -1 0 332.574 2.613 50 30 EFEARM Cc1ccc2[nH]c3c(nc([O-])n(/N=C/c4ccccc4F)c3=O)c2c1 ZINC000000502586 471366168 /nfs/dbraw/zinc/36/61/68/471366168.db2.gz PZODKDBUBZPUSN-AWQFTUOYSA-N -1 0 336.326 2.913 50 30 EFEARM COc1cc(C=NNC(=S)Nc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000001969667 471400385 /nfs/dbraw/zinc/40/03/85/471400385.db2.gz LRBSZUUNXBIEOX-CXUHLZMHSA-N -1 0 346.368 2.850 50 30 EFEARM N#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002386115 471406226 /nfs/dbraw/zinc/40/62/26/471406226.db2.gz FJSOTHAUCCEZLI-KRWDZBQOSA-N -1 0 336.347 2.892 50 30 EFEARM C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004237653 471461094 /nfs/dbraw/zinc/46/10/94/471461094.db2.gz GJPFCLSDILVNOY-YNIGFRRXSA-N -1 0 339.391 2.701 50 30 EFEARM CCc1nc(SCC(=O)Nc2cccc(C)c2C)[n-]c(=O)c1C#N ZINC000005238937 471493577 /nfs/dbraw/zinc/49/35/77/471493577.db2.gz KHZNRNAIWMDNGA-UHFFFAOYSA-N -1 0 342.424 2.552 50 30 EFEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2n[nH]c3c2CCC3)cc1 ZINC000005625611 471514014 /nfs/dbraw/zinc/51/40/14/471514014.db2.gz UIVRHCVKOOLZCY-RQZCQDPDSA-N -1 0 340.412 2.710 50 30 EFEARM CCN(CC)C(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000007995177 471654114 /nfs/dbraw/zinc/65/41/14/471654114.db2.gz JYDJFHITOBSFHL-UHFFFAOYSA-N -1 0 342.424 2.681 50 30 EFEARM COc1ccc(N=NC(C=N[O-])C(=O)c2ccc(OC)cc2)cc1 ZINC000100364220 472526897 /nfs/dbraw/zinc/52/68/97/472526897.db2.gz KYKMZUXBBDSRCP-FMRGZHNDSA-N -1 0 327.340 2.815 50 30 EFEARM COCc1nc2cc(N=Cc3c([O-])c4ccccc4oc3=O)ccc2[nH]1 ZINC000824475016 1266902679 /nfs/dbraw/zinc/90/26/79/1266902679.db2.gz BYNDJDVWKRGRNZ-UKTHLTGXSA-N -1 0 349.346 2.807 50 30 EFEARM N#Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000000185080 1301745081 /nfs/dbraw/zinc/74/50/81/1301745081.db2.gz VSSQPCDWYNEPEO-UHFFFAOYSA-N -1 0 335.772 2.722 50 30 EFEARM O=[N+]([O-])c1cccc(/C(=N\[O-])Nc2nnc(-c3cccnc3)s2)c1 ZINC000004560130 715533146 /nfs/dbraw/zinc/53/31/46/715533146.db2.gz IIWHPZYOQUYGPO-UHFFFAOYSA-N -1 0 342.340 2.756 50 30 EFEARM CSc1cccc(CN(C)C(=O)c2cc(C#N)c(=O)[n-]c2C)c1 ZINC000071715136 203105022 /nfs/dbraw/zinc/10/50/22/203105022.db2.gz NYZBWIUZFDHXNV-UHFFFAOYSA-N -1 0 327.409 2.961 50 30 EFEARM COc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1OCC(=O)[O-] ZINC000071765281 203111108 /nfs/dbraw/zinc/11/11/08/203111108.db2.gz NQWHOYOJJAZHTD-UHFFFAOYSA-N -1 0 339.351 2.552 50 30 EFEARM CSC(=N)NN=Cc1cc(C)cc(C=NN=C(C)SC)c1O ZINC000102310815 204035594 /nfs/dbraw/zinc/03/55/94/204035594.db2.gz YXDNPMNIGQDRRV-VQASKMNOSA-N -1 0 337.474 2.828 50 30 EFEARM O=C1CCCC(=O)C1=C([O-])C=CNc1ccc(Br)cc1 ZINC000100056680 206215196 /nfs/dbraw/zinc/21/51/96/206215196.db2.gz IPLNQVFNIZDLRN-HJWRWDBZSA-N -1 0 336.185 2.882 50 30 EFEARM COc1cc(N=Cc2c([O-])c3ccccc3oc2=O)cc(OC)c1 ZINC000100987979 206265292 /nfs/dbraw/zinc/26/52/92/206265292.db2.gz CKYLVENKCOPVQI-GDNBJRDFSA-N -1 0 325.320 2.802 50 30 EFEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc(OC)c(OC)c1 ZINC000004851429 210299733 /nfs/dbraw/zinc/29/97/33/210299733.db2.gz GMMOOAAQKGQMIM-UHFFFAOYSA-N -1 0 349.412 2.715 50 30 EFEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N ZINC000100548102 544560954 /nfs/dbraw/zinc/56/09/54/544560954.db2.gz MXVQLLCNOKPDHM-MOPGFXCFSA-N -1 0 343.390 2.863 50 30 EFEARM C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000239306066 277781968 /nfs/dbraw/zinc/78/19/68/277781968.db2.gz GJPFCLSDILVNOY-QOSLBHJFSA-N -1 0 339.391 2.701 50 30 EFEARM C=CC[C@@H]1N([C@H](C)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000012660100 277884465 /nfs/dbraw/zinc/88/44/65/277884465.db2.gz YWYCUWTWYARELT-CQQVFXFCSA-N -1 0 339.391 2.559 50 30 biogenic EFEARM N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCc1occ(C(=O)[O-])c1-2 ZINC000072162442 303177200 /nfs/dbraw/zinc/17/72/00/303177200.db2.gz QRFBEZMZMPKQFX-UHFFFAOYSA-N -1 0 347.330 2.965 50 30 EFEARM N#Cc1ccccc1NC(=O)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000100613778 303206091 /nfs/dbraw/zinc/20/60/91/303206091.db2.gz VZFKZAOHCXVLGW-UHFFFAOYSA-N -1 0 345.358 2.777 50 30 EFEARM CCOc1cc(C=Nn2c(C(F)(F)F)n[n-]c2=S)ccc1O ZINC000000351243 471349553 /nfs/dbraw/zinc/34/95/53/471349553.db2.gz XDQHVQRTGOYWNW-OMCISZLKSA-N -1 0 332.307 2.572 50 30 EFEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)cc1O ZINC000001277717 471384611 /nfs/dbraw/zinc/38/46/11/471384611.db2.gz ZUTGSOUJBYPQEZ-RQZCQDPDSA-N -1 0 342.380 2.910 50 30 EFEARM CC(C)=CC[C@@H](OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000001725698 471396978 /nfs/dbraw/zinc/39/69/78/471396978.db2.gz WNFXUXZJJKTDOZ-OAHLLOKOSA-N -1 0 330.336 2.691 50 30 biogenic,in-vitro EFEARM COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000001788318 471398200 /nfs/dbraw/zinc/39/82/00/471398200.db2.gz FYBJHNWSHGPXBI-MKMNVTDBSA-N -1 0 329.264 2.631 50 30 EFEARM CCn1nc(C)c(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)c1C ZINC000002743402 471419528 /nfs/dbraw/zinc/41/95/28/471419528.db2.gz CUGIYCZRCFHDFH-RQZCQDPDSA-N -1 0 345.428 2.539 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccc(C)cc2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004237647 471461234 /nfs/dbraw/zinc/46/12/34/471461234.db2.gz LCWYHMXNOPUHCS-YNIGFRRXSA-N -1 0 339.391 2.701 50 30 EFEARM C=C(C)Cn1c(SCC(=O)[O-])nc2sc3c(c2c1=O)CCC3 ZINC000004785555 471475618 /nfs/dbraw/zinc/47/56/18/471475618.db2.gz MDIJHXLLCPAYRL-UHFFFAOYSA-N -1 0 336.438 2.700 50 30 EFEARM CCc1nc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[n-]c(=O)c1C#N ZINC000005238995 471493880 /nfs/dbraw/zinc/49/38/80/471493880.db2.gz LRNRDJXHCVYWFQ-LLVKDONJSA-N -1 0 342.424 2.632 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccc3c(c2)CCC3)C1=O ZINC000005625226 471514428 /nfs/dbraw/zinc/51/44/28/471514428.db2.gz XNWRTAKKTWWWJB-FOCLMDBBSA-N -1 0 339.395 2.516 50 30 EFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN1C(=O)c2ccccc2C1=O ZINC000006556350 471550923 /nfs/dbraw/zinc/55/09/23/471550923.db2.gz VVPZTVMXUPUBJI-RGVLZGJSSA-N -1 0 346.346 2.516 50 30 EFEARM Cc1cc(C)nc([N-]N=C2c3cc(Br)ccc3NC2=O)n1 ZINC000006608047 471553959 /nfs/dbraw/zinc/55/39/59/471553959.db2.gz MAFFAVKEFAOYTQ-UHFFFAOYSA-N -1 0 346.188 2.624 50 30 EFEARM COc1ccc(/C=N/n2c([O-])nc3c4cc(C)ccc4[nH]c3c2=O)cc1 ZINC000008914803 471706242 /nfs/dbraw/zinc/70/62/42/471706242.db2.gz SUOQBPDENKNQFZ-KEBDBYFISA-N -1 0 348.362 2.783 50 30 EFEARM CN1C(=O)C[C@H](C(=O)[O-])S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000012417088 471775038 /nfs/dbraw/zinc/77/50/38/471775038.db2.gz YFUCTAGBQAOWKN-OTIXUJTRSA-N -1 0 332.303 2.741 50 30 EFEARM C=CCN1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)SC1=S ZINC000013388274 471828372 /nfs/dbraw/zinc/82/83/72/471828372.db2.gz HBEQAAFPIZBXET-XYOKQWHBSA-N -1 0 335.406 2.537 50 30 EFEARM CCCc1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)[O-])s1 ZINC000017029243 471952784 /nfs/dbraw/zinc/95/27/84/471952784.db2.gz KVEWPCYZWDCXFC-UHFFFAOYSA-N -1 0 348.384 2.806 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccccc1 ZINC000017730792 471963403 /nfs/dbraw/zinc/96/34/03/471963403.db2.gz IINIQSYJRNTYTO-INIZCTEOSA-N -1 0 331.368 2.616 50 30 biogenic EFEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(O)cc3O)nnc2-1 ZINC000055436633 472186022 /nfs/dbraw/zinc/18/60/22/472186022.db2.gz XXNXEADEOBPZIE-LSCVHKIXSA-N -1 0 334.339 2.672 50 30 EFEARM COC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100281681 472526783 /nfs/dbraw/zinc/52/67/83/472526783.db2.gz MLNISTAZHGNDAK-CAPFRKAQSA-N -1 0 336.351 2.664 50 30 EFEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C(=O)[O-])c32)cc1Cl ZINC000065461522 472947409 /nfs/dbraw/zinc/94/74/09/472947409.db2.gz HVZURVZJXIVQLW-VIFPVBQESA-N -1 0 347.758 2.800 50 30 EFEARM COc1ccccc1OCCC[N+]1c2ccccc2C(=N[O-])C1=O ZINC000343516870 476080598 /nfs/dbraw/zinc/08/05/98/476080598.db2.gz CZZFOSRVUJMWKE-UHFFFAOYSA-N -1 0 326.352 2.654 50 30 EFEARM C=CCn1c(=O)c(C(=O)Nc2cccc(O)c2)c([O-])c2ccccc21 ZINC000100502075 219100364 /nfs/dbraw/zinc/10/03/64/219100364.db2.gz IPYYVXJPQIWITJ-UHFFFAOYSA-N -1 0 336.347 2.851 50 30 EFEARM C=CCn1c(=O)c(C(=O)NCc2cccs2)c([O-])c2ccccc21 ZINC000101253673 219120129 /nfs/dbraw/zinc/12/01/29/219120129.db2.gz GWYBJLFKRPYHCY-UHFFFAOYSA-N -1 0 340.404 2.885 50 30 EFEARM COc1cc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)ccc1O ZINC000004321936 210169777 /nfs/dbraw/zinc/16/97/77/210169777.db2.gz SLDDFMHVKHONPM-DJKKODMXSA-N -1 0 348.366 2.975 50 30 EFEARM CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C#N)cc2)C[C@H]1C(=O)[O-] ZINC000004241474 210149638 /nfs/dbraw/zinc/14/96/38/210149638.db2.gz FLPKPHIPSKPATG-CABCVRRESA-N -1 0 330.384 2.811 50 30 EFEARM O=c1[n-]c(NN=Cc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000004158757 210134520 /nfs/dbraw/zinc/13/45/20/210134520.db2.gz XTZZHAKPPZDFGX-LICLKQGHSA-N -1 0 336.311 2.598 50 30 EFEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NCc1ccco1 ZINC000101974167 219178229 /nfs/dbraw/zinc/17/82/29/219178229.db2.gz SECGKKBOWONZCM-LICLKQGHSA-N -1 0 326.312 2.594 50 30 EFEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N(C)Cc1cc(-c2ccccc2)no1 ZINC000072423768 216213742 /nfs/dbraw/zinc/21/37/42/216213742.db2.gz JROAPZAMTQEBOI-UHFFFAOYSA-N -1 0 348.362 2.895 50 30 EFEARM CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N/[O-])c1ccccc1 ZINC000019879141 212078755 /nfs/dbraw/zinc/07/87/55/212078755.db2.gz VTPZLBQJEXJKSO-ARGJOIDYSA-N -1 0 331.397 2.528 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1=O ZINC000012343692 211352476 /nfs/dbraw/zinc/35/24/76/211352476.db2.gz JYZXFLGLIPZNNM-POHAHGRESA-N -1 0 325.151 2.641 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(c2ncccc2C(=O)N2CCCC2)C1 ZINC000091693624 218048989 /nfs/dbraw/zinc/04/89/89/218048989.db2.gz SSRADXXYRXJPDE-IBGZPJMESA-N -1 0 343.427 2.565 50 30 EFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2 ZINC000100318015 281701122 /nfs/dbraw/zinc/70/11/22/281701122.db2.gz JRYQSGCGMSHYHY-LVZFUZTISA-N -1 0 336.351 2.648 50 30 EFEARM COc1ccc(CN2C(=O)/C(=N\[O-])c3cccc(C)c32)cc1OC ZINC000005015272 295127973 /nfs/dbraw/zinc/12/79/73/295127973.db2.gz XWUKHHVGRTZTGF-MNDPQUGUSA-N -1 0 326.352 2.737 50 30 EFEARM Cc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c([O-])c([N+](=O)[O-])c1 ZINC000036127296 301037199 /nfs/dbraw/zinc/03/71/99/301037199.db2.gz HIORSLGYQNBOLU-GIJQJNRQSA-N -1 0 338.323 2.509 50 30 EFEARM N#C[C@@]12C(=O)[N-]C(=O)[C@@]1(C#N)C1c3ccccc3C2c2ccccc21 ZINC000045070494 303165618 /nfs/dbraw/zinc/16/56/18/303165618.db2.gz HDEMPJHKOPJMTG-YEYPGUGLSA-N -1 0 325.327 2.794 50 30 EFEARM N#Cc1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCC2 ZINC000071892791 303177553 /nfs/dbraw/zinc/17/75/53/303177553.db2.gz ZQLFEWDEONGWSL-VQSQSKOLSA-N -1 0 328.393 2.570 50 30 EFEARM CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)[O-])CC3)c2c1 ZINC000071328694 472549345 /nfs/dbraw/zinc/54/93/45/472549345.db2.gz BWZYCJHANAILMY-UHFFFAOYSA-N -1 0 325.368 2.806 50 30 EFEARM O=C(Nc1ccc(Cl)cc1)/C(=N\[O-])C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000711244 471374624 /nfs/dbraw/zinc/37/46/24/471374624.db2.gz YDIWPCPFYJCZIR-AQTBWJFISA-N -1 0 347.714 2.900 50 30 EFEARM C=CCn1c(=O)c2cc(I)ccc2[n-]c1=S ZINC000001244380 471383579 /nfs/dbraw/zinc/38/35/79/471383579.db2.gz RLJDCUHXFZKGSU-UHFFFAOYSA-N -1 0 344.177 2.850 50 30 EFEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc(OC)c1O ZINC000001259720 471383759 /nfs/dbraw/zinc/38/37/59/471383759.db2.gz CZBACVXZWLYUEQ-LZYBPNLTSA-N -1 0 346.368 2.806 50 30 EFEARM C=CCOc1ccccc1/C=C1/SC(=S)N(CCC(=O)[O-])C1=O ZINC000002522377 471409870 /nfs/dbraw/zinc/40/98/70/471409870.db2.gz QBKKLAJNJMZYPI-JLHYYAGUSA-N -1 0 349.433 2.927 50 30 EFEARM COc1ccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000002506341 471409880 /nfs/dbraw/zinc/40/98/80/471409880.db2.gz CIJBQJHOMGIMSW-CXUHLZMHSA-N -1 0 346.368 2.630 50 30 EFEARM Cc1nn(C)cc1[C@@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002781448 471421574 /nfs/dbraw/zinc/42/15/74/471421574.db2.gz PLMHNBMAVHENGU-RXMQYKEDSA-N -1 0 335.223 2.739 50 30 EFEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1[O-] ZINC000003068504 471431877 /nfs/dbraw/zinc/43/18/77/471431877.db2.gz XZZBFZBMJYZVMC-CAOOACKPSA-N -1 0 342.311 2.619 50 30 EFEARM CC(=O)C1=C([O-])[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000004685857 471470389 /nfs/dbraw/zinc/47/03/89/471470389.db2.gz SZINUGQCTHLQAZ-ZLIFDBKOSA-N -1 0 336.391 2.828 50 30 in-vitro EFEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)cc(OC)c1OC ZINC000005531269 471510371 /nfs/dbraw/zinc/51/03/71/471510371.db2.gz LRAQUOUTPLKULV-VCHYOVAHSA-N -1 0 330.340 2.857 50 30 EFEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c(O)c2)c1 ZINC000006007342 471529168 /nfs/dbraw/zinc/52/91/68/471529168.db2.gz VQQKVCOFLMCVRU-RQZCQDPDSA-N -1 0 342.380 2.910 50 30 EFEARM COc1ccc(-c2cc(-c3cccnc3)c(C#N)c(=O)[n-]2)cc1OC ZINC000006297605 471539494 /nfs/dbraw/zinc/53/94/94/471539494.db2.gz JCESGTUFQGXGGU-UHFFFAOYSA-N -1 0 333.347 2.993 50 30 EFEARM COc1ccc(/C(COC(=O)c2ccc([N+](=O)[O-])cc2)=N/[O-])cc1 ZINC000009261856 471713589 /nfs/dbraw/zinc/71/35/89/471713589.db2.gz AWSLFTGTLVCSNP-BMRADRMJSA-N -1 0 330.296 2.639 50 30 EFEARM COc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1OC ZINC000013638122 471836087 /nfs/dbraw/zinc/83/60/87/471836087.db2.gz IIIPWXKOSQOHTM-VXLYETTFSA-N -1 0 348.366 2.969 50 30 EFEARM [O-]c1c(Br)cc(Br)cc1C=Nc1nc[nH]n1 ZINC000016662135 471947035 /nfs/dbraw/zinc/94/70/35/471947035.db2.gz XLZYRGAKSUHPJX-KGVSQERTSA-N -1 0 345.982 2.786 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccc(F)cc1 ZINC000017995934 471966744 /nfs/dbraw/zinc/96/67/44/471966744.db2.gz AKILSPJWBHXIAJ-INIZCTEOSA-N -1 0 349.358 2.755 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2ccc(C(C)C)cc2)C1=O ZINC000018203553 471972736 /nfs/dbraw/zinc/97/27/36/471972736.db2.gz NTHLGBVMPLXUTN-QINSGFPZSA-N -1 0 327.384 2.760 50 30 EFEARM CN1C(=O)C[C@@H](C(=O)[O-])S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000100262414 472526550 /nfs/dbraw/zinc/52/65/50/472526550.db2.gz YFUCTAGBQAOWKN-XZCCHYJMSA-N -1 0 332.303 2.741 50 30 EFEARM Cc1ccc(C(N=c2[n-]nc[nH]2)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100946418 472529743 /nfs/dbraw/zinc/52/97/43/472529743.db2.gz FVHOHZVQBWBGOQ-CJLVFECKSA-N -1 0 330.347 2.929 50 30 EFEARM CC1(C)CCN(NC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)CC1 ZINC000071770122 472562985 /nfs/dbraw/zinc/56/29/85/472562985.db2.gz DNIDQAKPWHMXQZ-UHFFFAOYSA-N -1 0 345.852 2.569 50 30 EFEARM CCc1nc(CN(C)[C@H](C(=O)[O-])c2ccc(C(C)(C)C#N)cc2)no1 ZINC000095386660 473194771 /nfs/dbraw/zinc/19/47/71/473194771.db2.gz HXEUJMWZAPEDTF-INIZCTEOSA-N -1 0 342.399 2.691 50 30 EFEARM COc1ccc(C[N+]2c3ccc(C)cc3C(=N[O-])C2=O)cc1OC ZINC000343516866 476080609 /nfs/dbraw/zinc/08/06/09/476080609.db2.gz CVOMKQXSQSBCHS-UHFFFAOYSA-N -1 0 326.352 2.703 50 30 EFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1 ZINC000091849079 519109932 /nfs/dbraw/zinc/10/99/32/519109932.db2.gz ISBYWLIJOWYLEF-LJQANCHMSA-N -1 0 347.411 2.516 50 30 EFEARM CC(C)n1cnc(S(=O)(=O)[N-]C(=O)CCc2cccs2)c1 ZINC000095453444 520047676 /nfs/dbraw/zinc/04/76/76/520047676.db2.gz VZPHJTSZSWYXBD-UHFFFAOYSA-N -1 0 327.431 2.804 50 30 EFEARM COc1ccccc1OCC[N+]1C(=O)C(=N[O-])c2cc(Cl)ccc21 ZINC000343516881 524679226 /nfs/dbraw/zinc/67/92/26/524679226.db2.gz HWHDYGDGCOJMJT-UHFFFAOYSA-N -1 0 346.770 2.918 50 30 EFEARM C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc(N(CC)CC)cc2)C1=O ZINC000102541910 1416743950 /nfs/dbraw/zinc/74/39/50/1416743950.db2.gz KBAMZXYDOOJVHU-QINSGFPZSA-N -1 0 342.399 2.933 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ncccc2C)c1=O ZINC000005687842 1097876202 /nfs/dbraw/zinc/87/62/02/1097876202.db2.gz UBHXZSYVLWXLIO-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)cn2)c1=O ZINC000006533891 1098103810 /nfs/dbraw/zinc/10/38/10/1098103810.db2.gz OTMNQTQKQIMXMK-UHFFFAOYSA-N -1 0 335.363 2.849 50 30 EFEARM CCOC(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C ZINC000004537682 210216121 /nfs/dbraw/zinc/21/61/21/210216121.db2.gz MYDKFACJHQZOGY-UHFFFAOYSA-N -1 0 349.324 2.858 50 30 EFEARM C=CCn1c(=O)c(C(=O)NCCc2ccccc2)c([O-])c2ccccc21 ZINC000100485730 219100652 /nfs/dbraw/zinc/10/06/52/219100652.db2.gz KEOHUBWCCPBWQV-UHFFFAOYSA-N -1 0 348.402 2.866 50 30 EFEARM CC(=O)Nc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004450899 210193802 /nfs/dbraw/zinc/19/38/02/210193802.db2.gz BQBYKLAUYZKWKS-VXLYETTFSA-N -1 0 345.366 2.911 50 30 EFEARM C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc2ccccc2c1 ZINC000004397960 210187884 /nfs/dbraw/zinc/18/78/84/210187884.db2.gz RLVBMKVIIBPSBY-VAODSVERSA-N -1 0 341.392 2.626 50 30 EFEARM N#Cc1ccc(CSC2=Nc3ccccc3S(=O)(=O)[N-]2)cc1 ZINC000004372237 210181410 /nfs/dbraw/zinc/18/14/10/210181410.db2.gz ZAAXPTSWZXDVJP-UHFFFAOYSA-N -1 0 329.406 2.962 50 30 EFEARM C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](C)C(=O)[O-])C1=O ZINC000004356861 210178682 /nfs/dbraw/zinc/17/86/82/210178682.db2.gz NREPEKPAWJSBJE-AVMBBCFPSA-N -1 0 349.433 2.926 50 30 EFEARM N#Cc1c(N)nc2c(c1-c1ccccc1OCC(=O)[O-])CCCCC2 ZINC000071748218 215805075 /nfs/dbraw/zinc/80/50/75/215805075.db2.gz QUPPTOFGVFEQQA-UHFFFAOYSA-N -1 0 337.379 2.935 50 30 EFEARM COC(=O)C[C@H](c1ccco1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217904725 291154345 /nfs/dbraw/zinc/15/43/45/291154345.db2.gz HUGGNIBLSPRQAK-GFCCVEGCSA-N -1 0 326.304 2.818 50 30 biogenic EFEARM COc1ccc(NN=C(C)/C(=N/[O-])C(=O)Nc2ccccc2)cc1 ZINC000020385818 212124810 /nfs/dbraw/zinc/12/48/10/212124810.db2.gz BPGGDJJSBCFUIK-VUSHSRTPSA-N -1 0 326.356 2.952 50 30 EFEARM Cc1n[n-]c(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)nc1=O ZINC000015015595 211788763 /nfs/dbraw/zinc/78/87/63/211788763.db2.gz CMIJNQHMGBFPLC-CAOOACKPSA-N -1 0 329.747 2.833 50 30 EFEARM O=c1[n-]c(NN=Cc2c[nH]c3ccccc23)nnc1-c1ccccc1 ZINC000012341113 211352127 /nfs/dbraw/zinc/35/21/27/211352127.db2.gz KOVLFFQKEJEQGJ-RGVLZGJSSA-N -1 0 330.351 2.759 50 30 EFEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(Cl)cc2)c1=O ZINC000009088497 211039164 /nfs/dbraw/zinc/03/91/64/211039164.db2.gz JVRXJEPUWYMEAJ-RMKNXTFCSA-N -1 0 348.786 2.592 50 30 EFEARM O=C([O-])c1ccc(/C=C2\S/C(=N\c3ccc(O)cc3)NC2=O)cc1 ZINC000004174738 304231813 /nfs/dbraw/zinc/23/18/13/304231813.db2.gz WZAUQEYPWZXSTB-ZROIWOOFSA-N -1 0 340.360 2.982 50 30 EFEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccccc1 ZINC000102799991 258069482 /nfs/dbraw/zinc/06/94/82/258069482.db2.gz YEERIRCECNUBJA-GROYHEBESA-N -1 0 337.375 2.755 50 30 EFEARM COC(=O)c1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000001242161 462577966 /nfs/dbraw/zinc/57/79/66/462577966.db2.gz GFFFNUMDZLXCIE-VXLYETTFSA-N -1 0 346.350 2.739 50 30 EFEARM COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)[O-] ZINC000000070691 471319398 /nfs/dbraw/zinc/31/93/98/471319398.db2.gz RSOCXHAEYSIWMY-UHFFFAOYSA-N -1 0 338.315 2.621 50 30 EFEARM O=[N+]([O-])c1cccc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000000244178 471340195 /nfs/dbraw/zinc/34/01/95/471340195.db2.gz WWVHFKDYOXVMNR-LDADJPATSA-N -1 0 327.340 2.888 50 30 EFEARM COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2C#N)cc1OC ZINC000000381837 471353059 /nfs/dbraw/zinc/35/30/59/471353059.db2.gz NPYUMBGFIKHEOE-UHFFFAOYSA-N -1 0 346.408 2.993 50 30 EFEARM CCOC(=O)c1c2c(sc1[N-]N=C(C(C)=O)C(C)=O)CCCC2 ZINC000000478371 471365391 /nfs/dbraw/zinc/36/53/91/471365391.db2.gz AJOZEUYTRFZVEP-UHFFFAOYSA-N -1 0 336.413 2.750 50 30 EFEARM Cc1nn(C)cc1[C@H](C)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002781449 471421069 /nfs/dbraw/zinc/42/10/69/471421069.db2.gz PLMHNBMAVHENGU-YFKPBYRVSA-N -1 0 335.223 2.739 50 30 EFEARM O=S(=O)([O-])CCCN1CCS/C1=C/C=N/c1ccccc1 ZINC000004013813 471456828 /nfs/dbraw/zinc/45/68/28/471456828.db2.gz DMMOMOLSKPDLPY-IROCBMIISA-N -1 0 326.443 2.557 50 30 EFEARM CC(O)=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000004037891 471458454 /nfs/dbraw/zinc/45/84/54/471458454.db2.gz HBDFAJNGAOMTDN-MRXNPFEDSA-N -1 0 337.331 2.874 50 30 EFEARM CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[n-]c(=O)c1C#N ZINC000005238955 471493933 /nfs/dbraw/zinc/49/39/33/471493933.db2.gz CBEVMJIVIVLDRV-UHFFFAOYSA-N -1 0 342.424 2.552 50 30 EFEARM CCCOC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000005238328 471494375 /nfs/dbraw/zinc/49/43/75/471494375.db2.gz OJLJGLWAQVTEBG-UHFFFAOYSA-N -1 0 343.408 2.662 50 30 EFEARM C[C@@H](NC1=C(C(=O)C=Cc2ccccc2)C(=O)CC(C)(C)C1)C(=O)[O-] ZINC000033750302 471986990 /nfs/dbraw/zinc/98/69/90/471986990.db2.gz DYNXQISBAOMRCL-WTNCMQEWSA-N -1 0 341.407 2.975 50 30 EFEARM O=[N+]([O-])c1cccc(C=NNc2nnc3c4ccccc4[nH]c3n2)c1[O-] ZINC000036075073 471997884 /nfs/dbraw/zinc/99/78/84/471997884.db2.gz NGQOOZFSDQRCBC-CAOOACKPSA-N -1 0 349.310 2.566 50 30 EFEARM CC(=O)C1=C([O-])[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000100151253 472525880 /nfs/dbraw/zinc/52/58/80/472525880.db2.gz SZINUGQCTHLQAZ-VUCTXSBTSA-N -1 0 336.391 2.828 50 30 in-vitro EFEARM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100251532 472526741 /nfs/dbraw/zinc/52/67/41/472526741.db2.gz XEWSVYZZOOLUIC-UZYVYHOESA-N -1 0 349.394 2.860 50 30 EFEARM C/C(=N\N=C1/NC(=O)[C@H](CC(=O)[O-])S1)C12CC3CC(CC(C3)C1)C2 ZINC000072433979 472663424 /nfs/dbraw/zinc/66/34/24/472663424.db2.gz PRXGKFOECRVXLF-PKSKUXCISA-N -1 0 349.456 2.641 50 30 EFEARM CCOc1ccc(C[N+]2c3ccccc3C(=N[O-])C2=O)cc1OC ZINC000343516945 521013368 /nfs/dbraw/zinc/01/33/68/521013368.db2.gz NLHIXSKUZWTJIL-UHFFFAOYSA-N -1 0 326.352 2.784 50 30 EFEARM COc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000085616555 1256689117 /nfs/dbraw/zinc/68/91/17/1256689117.db2.gz QYPDVMZTFZNUIA-FNORWQNLSA-N -1 0 346.335 2.576 50 30 EFEARM C=C(C)COc1ccccc1C(=O)N[C@H](CC(=O)[O-])C(F)(F)F ZINC000055183258 214285616 /nfs/dbraw/zinc/28/56/16/214285616.db2.gz MNKVJMRHAHTSTB-GFCCVEGCSA-N -1 0 331.290 2.777 50 30 EFEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1ccccc1 ZINC000004339722 210175435 /nfs/dbraw/zinc/17/54/35/210175435.db2.gz QRVMSXPVWPRHQF-PDGQHHTCSA-N -1 0 337.375 2.841 50 30 biogenic EFEARM Cc1ccc(-c2nn(C)c(N)c2N=Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000101389065 219124851 /nfs/dbraw/zinc/12/48/51/219124851.db2.gz LSSYVVIDJJFJHK-RWGRRXIQSA-N -1 0 335.367 2.788 50 30 EFEARM COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)c(OC)c1OC ZINC000003909612 210091563 /nfs/dbraw/zinc/09/15/63/210091563.db2.gz UUMIBDLOVCMGHK-VCHYOVAHSA-N -1 0 330.340 2.857 50 30 biogenic EFEARM COc1ccc(NC(=O)C(=O)C=C([O-])c2ccc(OC)cc2)cc1 ZINC000102860831 219235784 /nfs/dbraw/zinc/23/57/84/219235784.db2.gz YIUGQHDDKDVJLK-WJDWOHSUSA-N -1 0 327.336 2.811 50 30 EFEARM CSc1nc(N)nc(S[C@@H](C(=O)[O-])c2ccccc2)c1C#N ZINC000002863430 209930508 /nfs/dbraw/zinc/93/05/08/209930508.db2.gz VBPMSIIUVIYRTF-SNVBAGLBSA-N -1 0 332.410 2.570 50 30 EFEARM C=C(C)COc1ccccc1C(=O)N[C@@H](C(=O)[O-])c1c(C)n[nH]c1C ZINC000067983534 215268243 /nfs/dbraw/zinc/26/82/43/215268243.db2.gz QYNNVKPXJBCUIM-MRXNPFEDSA-N -1 0 343.383 2.537 50 30 EFEARM COc1cc(C=NN=c2[nH]c3ccccc3s2)cc([N+](=O)[O-])c1[O-] ZINC000036287804 213082281 /nfs/dbraw/zinc/08/22/81/213082281.db2.gz KSZAFFRWOCWNFB-LZYBPNLTSA-N -1 0 344.352 2.787 50 30 EFEARM COc1cc([N+](=O)[O-])cc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-] ZINC000036047438 213058029 /nfs/dbraw/zinc/05/80/29/213058029.db2.gz VEIJRIJOAOYIRM-LZYBPNLTSA-N -1 0 327.300 2.631 50 30 EFEARM CCOc1ccc2c(c1)C(=NNc1cccc(C(=O)[O-])c1)C(=O)N2C ZINC000013120087 211524735 /nfs/dbraw/zinc/52/47/35/211524735.db2.gz KWKWGNQSWHTQJD-SILNSSARSA-N -1 0 339.351 2.576 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(c2ccc(C(=O)N3CCCC3)cn2)C1 ZINC000091657107 218042323 /nfs/dbraw/zinc/04/23/23/218042323.db2.gz ANHNDWVJWHHBRY-IBGZPJMESA-N -1 0 343.427 2.565 50 30 EFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2cc(F)c(OC)c(F)c2)C1 ZINC000092097225 218118848 /nfs/dbraw/zinc/11/88/48/218118848.db2.gz WPBHYJIOXFFDAY-KRWDZBQOSA-N -1 0 339.338 2.857 50 30 EFEARM Cc1ccc2nc3[n-]c(NN=Cc4ccc5c(c4)OCO5)nnc-3c2c1 ZINC000004990091 210350928 /nfs/dbraw/zinc/35/09/28/210350928.db2.gz WJSPHPUXEOOSRY-UFWORHAWSA-N -1 0 346.350 2.989 50 30 EFEARM O=C([O-])C(Cl)=C(Cl)C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004827946 210290424 /nfs/dbraw/zinc/29/04/24/210290424.db2.gz MNVXJIABGNKCND-RFXXRNEGSA-N -1 0 349.086 2.675 50 30 EFEARM Cc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)o1 ZINC000013540628 258001967 /nfs/dbraw/zinc/00/19/67/258001967.db2.gz HCKRDNBFIVYEMV-YVLHZVERSA-N -1 0 341.363 2.742 50 30 EFEARM O=c1c2ccccc2[n-]c(=S)n1N=Cc1cccc([N+](=O)[O-])c1 ZINC000009482394 258012029 /nfs/dbraw/zinc/01/20/29/258012029.db2.gz MKGKAUFNNJKGNC-CXUHLZMHSA-N -1 0 326.337 2.849 50 30 EFEARM O=C([O-])c1cc(/N=C/c2ccc(N3CCOCC3)cc2)ccc1O ZINC000012363394 135694163 /nfs/dbraw/zinc/69/41/63/135694163.db2.gz XDGYHWDAPPHGLK-XDHOZWIPSA-N -1 0 326.352 2.678 50 30 EFEARM C=CCN1CNc2c(c(=O)[n-]c(=S)n2-c2cccc(Cl)c2)C1 ZINC000019939135 275429406 /nfs/dbraw/zinc/42/94/06/275429406.db2.gz QLBWTKNMHDGAIS-UHFFFAOYSA-N -1 0 334.832 2.919 50 30 EFEARM N#Cc1c(N)n(-c2cccc(C(=O)[O-])c2)c2nc3ccccc3nc12 ZINC000000081470 303176763 /nfs/dbraw/zinc/17/67/63/303176763.db2.gz VFGICKXXOMHSPW-UHFFFAOYSA-N -1 0 329.319 2.726 50 30 EFEARM N#Cc1ccc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc1 ZINC000012504976 303186860 /nfs/dbraw/zinc/18/68/60/303186860.db2.gz NPRJNERRVKNNOW-ZROIWOOFSA-N -1 0 343.342 2.911 50 30 EFEARM CC(=O)C1=C(O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccc(C(C)C)cc1 ZINC000000074467 471319792 /nfs/dbraw/zinc/31/97/92/471319792.db2.gz YNYIRYJQVBFYET-MRXNPFEDSA-N -1 0 331.368 2.569 50 30 EFEARM C=C(C)C[C@@H]1N(c2ccccc2F)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000000535849 471369448 /nfs/dbraw/zinc/36/94/48/471369448.db2.gz VSBXQTUZEZYYDS-XZLOLGPPSA-N -1 0 343.354 2.532 50 30 EFEARM Oc1ccc(Br)c(C=Nn2c(=S)[n-]nc2C(F)F)c1 ZINC000002788892 471421670 /nfs/dbraw/zinc/42/16/70/471421670.db2.gz RFOXNHUFKSEBSH-LNKIKWGQSA-N -1 0 349.160 2.855 50 30 EFEARM O=[N+]([O-])c1ccc(C=Nn2c(=S)[n-]nc2-c2cccnc2)cc1 ZINC000013109079 471816163 /nfs/dbraw/zinc/81/61/63/471816163.db2.gz GVJYTWHIOKWMLI-LZYBPNLTSA-N -1 0 326.341 2.793 50 30 EFEARM C/C(=N/N=C1/NC(=O)[C@@H](CC(=O)[O-])S1)c1ccc2ccccc2c1 ZINC000015230039 471893663 /nfs/dbraw/zinc/89/36/63/471893663.db2.gz RLVBMKVIIBPSBY-SAGYFLTASA-N -1 0 341.392 2.626 50 30 EFEARM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000016129141 471927090 /nfs/dbraw/zinc/92/70/90/471927090.db2.gz LMOLNSCJFNIXIZ-UHFFFAOYSA-N -1 0 330.365 2.536 50 30 EFEARM Cc1[nH][n-]c(=O)c1N=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000016949188 471951594 /nfs/dbraw/zinc/95/15/94/471951594.db2.gz ASWRNFLWIYFJFY-UHFFFAOYSA-N -1 0 338.211 2.998 50 30 EFEARM O=C([O-])C(C(=O)/C=C/c1ccccc1[N+](=O)[O-])=C1SCCS1 ZINC000017111658 471956061 /nfs/dbraw/zinc/95/60/61/471956061.db2.gz RUDUCQCCBQGKJI-AATRIKPKSA-N -1 0 337.378 2.953 50 30 EFEARM C/C(=N/N=C1\NC(C)(C)Cc2ccccc21)c1c([O-])cc(C)oc1=O ZINC000017722433 471963753 /nfs/dbraw/zinc/96/37/53/471963753.db2.gz RTTLDGBVMHHECG-MTJSOVHGSA-N -1 0 339.395 2.749 50 30 EFEARM O=C(c1ccccc1[O-])C1=CSc2nnc(-c3ccncc3)n2N=C1 ZINC000019898063 471985527 /nfs/dbraw/zinc/98/55/27/471985527.db2.gz YFYYCPYHNCNWAA-UHFFFAOYSA-N -1 0 349.375 2.752 50 30 EFEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc4c(c3)OCO4)nnc2-1 ZINC000032609463 472446898 /nfs/dbraw/zinc/44/68/98/472446898.db2.gz OFFKJDMZTRUBBP-UWVJOHFNSA-N -1 0 346.350 2.989 50 30 EFEARM CCn1c(/C(C#N)=N/[O-])nc2c1c(Br)cnc2Cl ZINC000095079950 473188201 /nfs/dbraw/zinc/18/82/01/473188201.db2.gz MOEJRSVSOANIRC-OMCISZLKSA-N -1 0 328.557 2.569 50 30 EFEARM O=C([O-])c1ccc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)o1 ZINC000218679687 474145997 /nfs/dbraw/zinc/14/59/97/474145997.db2.gz WCNSAWPXEBTEHX-UHFFFAOYSA-N -1 0 339.347 2.801 50 30 EFEARM