smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C ZINC000012630123 121225414 /nfs/dbraw/zinc/22/54/14/121225414.db2.gz FWRFGOIJOMUYSH-AMQQTSRNSA-N -1 0 445.544 5.144 50 30 IKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccc(F)c3)S/C2=N/c2ccccc2)cc1 ZINC000096006183 123398239 /nfs/dbraw/zinc/39/82/39/123398239.db2.gz GHFUZGKHWTWFCA-SXVBQMOPSA-N -1 0 432.476 5.328 50 30 IKEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795593 518328187 /nfs/dbraw/zinc/32/81/87/518328187.db2.gz KJVZSUHPCRHFSR-KRWDZBQOSA-N -1 0 437.904 5.253 50 30 IKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OCC ZINC000064795336 519045137 /nfs/dbraw/zinc/04/51/37/519045137.db2.gz WIBNHOXAPBOXKT-KRWDZBQOSA-N -1 0 449.528 5.551 50 30 IKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1 ZINC000064796799 519049262 /nfs/dbraw/zinc/04/92/62/519049262.db2.gz ODHZOJUKEUOJOL-GOSISDBHSA-N -1 0 435.501 5.161 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008996290 519778468 /nfs/dbraw/zinc/77/84/68/519778468.db2.gz GFZGGNOCYASFLQ-QFIPXVFZSA-N -1 0 448.906 5.305 50 30 IKEARM CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[O-])cc1 ZINC000101015818 520002910 /nfs/dbraw/zinc/00/29/10/520002910.db2.gz XFSMHGSDWRPVAM-UHFFFAOYSA-N -1 0 446.675 6.188 50 30 IKEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(CCC#N)c1=O ZINC000299738326 520009072 /nfs/dbraw/zinc/00/90/72/520009072.db2.gz VZGVCMSCBJWJPB-UHFFFAOYSA-N -1 0 425.573 5.271 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1 ZINC000101122790 520043762 /nfs/dbraw/zinc/04/37/62/520043762.db2.gz UJTFFZSBTHJEGC-CMAIMYMYSA-N -1 0 435.611 5.490 50 30 IKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000001885034 520821563 /nfs/dbraw/zinc/82/15/63/520821563.db2.gz QHMYRXWTUPGOHW-WYMPLXKRSA-N -1 0 437.839 5.911 50 30 IKEARM CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000013619014 520857522 /nfs/dbraw/zinc/85/75/22/520857522.db2.gz RWZVFFHSHLTTPN-YZSQISJMSA-N -1 0 442.475 5.280 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000012403915 520899461 /nfs/dbraw/zinc/89/94/61/520899461.db2.gz ZJEHKTWLLIMQRQ-MEFGMAGPSA-N -1 0 445.935 5.807 50 30 IKEARM CCCCc1n[n-]c(=S)n1N=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000001916330 521291187 /nfs/dbraw/zinc/29/11/87/521291187.db2.gz KOVIPKXOWFVPQV-LPYMAVHISA-N -1 0 445.386 5.507 50 30 IKEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1COc1ccc(Cl)cc1Cl ZINC000013786601 523402757 /nfs/dbraw/zinc/40/27/57/523402757.db2.gz SRBZODNUWJWOPZ-RMKNXTFCSA-N -1 0 429.299 6.183 50 30 IKEARM COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1C(=O)[O-] ZINC000016677455 523428407 /nfs/dbraw/zinc/42/84/07/523428407.db2.gz PTZNNASOLAPDOE-PSYZWBJOSA-N -1 0 430.485 5.202 50 30 IKEARM Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356353 524331307 /nfs/dbraw/zinc/33/13/07/524331307.db2.gz VBSXITQEIJLLPV-OAQYLSRUSA-N -1 0 447.512 5.154 50 30 IKEARM Cc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000013573833 524913624 /nfs/dbraw/zinc/91/36/24/524913624.db2.gz MHSBDNBGCKEARU-NFFVHWSESA-N -1 0 437.528 5.338 50 30 IKEARM Cc1cccc2oc(-c3cc(/N=C/c4ccc(-c5cccc(Cl)c5)o4)ccc3[O-])nc21 ZINC000002067490 524995897 /nfs/dbraw/zinc/99/58/97/524995897.db2.gz OLWURIXSGARMNR-MZJWZYIUSA-N -1 0 428.875 7.173 50 30 IKEARM Cc1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(=S)[n-]nc2-c2cccs2)cc1 ZINC000013658334 525839922 /nfs/dbraw/zinc/83/99/22/525839922.db2.gz XLDWYNYOMHTUPU-ZVHZXABRSA-N -1 0 442.573 5.713 50 30 IKEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000022135377 526270269 /nfs/dbraw/zinc/27/02/69/526270269.db2.gz CQFWDBFXSUJVMU-IBGZPJMESA-N -1 0 425.271 5.171 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1/C=N/c1cccc(-c2nc3ccccc3s2)c1 ZINC000067207123 526324078 /nfs/dbraw/zinc/32/40/78/526324078.db2.gz ULJWQYNIAHCUMX-FOKLQQMPSA-N -1 0 443.753 6.835 50 30 IKEARM O=C([O-])c1ccccc1C(=NNc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020615073 526395833 /nfs/dbraw/zinc/39/58/33/526395833.db2.gz SIBZYMXOYFAVTC-LYBHJNIJSA-N -1 0 430.247 5.464 50 30 IKEARM N#CC(=C([O-])c1ccc(COc2ccc(Br)cc2)o1)c1nc2ccccc2o1 ZINC000040156543 526492416 /nfs/dbraw/zinc/49/24/16/526492416.db2.gz NQTJRQQFTORRLY-INIZCTEOSA-N -1 0 437.249 5.252 50 30 IKEARM N#Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000030684093 526585771 /nfs/dbraw/zinc/58/57/71/526585771.db2.gz QNZADJIHGAYPLV-YWIDBZNQSA-N -1 0 439.496 5.061 50 30 IKEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4ccccc4c3)cc2)c1C ZINC000022239143 526641586 /nfs/dbraw/zinc/64/15/86/526641586.db2.gz CHALKWXORWLTJY-BUHFOSPRSA-N -1 0 447.516 5.054 50 30 IKEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000101932090 526949470 /nfs/dbraw/zinc/94/94/70/526949470.db2.gz KMEYMSQDMVWWCJ-SLMZUGIISA-N -1 0 441.491 5.168 50 30 IKEARM O=C(Nc1cccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1)c1cc2ccccc2o1 ZINC000223245513 527324006 /nfs/dbraw/zinc/32/40/06/527324006.db2.gz UPHUAUZHLMYOKP-WYMPLXKRSA-N -1 0 435.823 5.703 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c([O-])c(Cl)c1 ZINC000000712231 555547498 /nfs/dbraw/zinc/54/74/98/555547498.db2.gz FYJSFPDSGMFWAZ-UHFFFAOYSA-N -1 0 435.347 6.099 50 30 IKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4F)nc3c2)c1[O-] ZINC000002067800 555733904 /nfs/dbraw/zinc/73/39/04/555733904.db2.gz SWRWOJLWODZCJT-PGGKNCGUSA-N -1 0 429.766 5.791 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc1OCc1ccccc1 ZINC000002344295 555770450 /nfs/dbraw/zinc/77/04/50/555770450.db2.gz YWDJYQUWTKUPHO-MFKUBSTISA-N -1 0 430.533 5.386 50 30 IKEARM O=C(C(N=Nc1ccc(Br)c(Cl)c1)=C([O-])c1ccccc1)c1ccccc1 ZINC000008398478 556164797 /nfs/dbraw/zinc/16/47/97/556164797.db2.gz JKNINRJEXKGGAU-UHFFFAOYSA-N -1 0 441.712 5.636 50 30 IKEARM Cc1c(Cl)cccc1NN=Cc1ccc(-c2ccc(Br)cc2C(=O)[O-])o1 ZINC000008443237 556178005 /nfs/dbraw/zinc/17/80/05/556178005.db2.gz KOBHLGOVELPZLX-LSHDLFTRSA-N -1 0 433.689 5.815 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccs3)sc2c1 ZINC000008740838 556206607 /nfs/dbraw/zinc/20/66/07/556206607.db2.gz KESLFXKGVCKTDC-GOSISDBHSA-N -1 0 436.514 5.296 50 30 aggregator IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008743026 556207753 /nfs/dbraw/zinc/20/77/53/556207753.db2.gz VTKNDFGKOGHPSS-GOSISDBHSA-N -1 0 447.249 5.212 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000009057212 556243494 /nfs/dbraw/zinc/24/34/94/556243494.db2.gz TXCYZWNLXRPLJD-XIEYBQDHSA-N -1 0 444.347 5.616 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000009110000 556247410 /nfs/dbraw/zinc/24/74/10/556247410.db2.gz WPOXPGJSMHNBDH-FQEVSTJZSA-N -1 0 441.380 5.627 50 30 IKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000009357446 556285393 /nfs/dbraw/zinc/28/53/93/556285393.db2.gz BERAVWHCSNSSSR-PCLIKHOPSA-N -1 0 430.533 5.468 50 30 IKEARM Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000013764292 556302127 /nfs/dbraw/zinc/30/21/27/556302127.db2.gz DDQDEMFPGBNFTC-CVKSISIWSA-N -1 0 425.444 5.765 50 30 IKEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c([O-])c(Br)c3)S2)cc1 ZINC000013881431 556326277 /nfs/dbraw/zinc/32/62/77/556326277.db2.gz RYZREASCUNZZFH-OQLLNIDSSA-N -1 0 437.746 5.262 50 30 IKEARM Cc1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000013894432 556328163 /nfs/dbraw/zinc/32/81/63/556328163.db2.gz IWJHKJYWUXLXEK-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM CC(C)(C)c1cc(Cl)c([O-])c(N=CC2=CC(=[NH+][N-]c3ccccc3Cl)C=CC2=O)c1 ZINC000013898855 556330883 /nfs/dbraw/zinc/33/08/83/556330883.db2.gz MLEUBUKHUXEAOM-AFDPEFSASA-N -1 0 442.346 7.868 50 30 IKEARM Cc1ccc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])cc3)oc2c1 ZINC000003083476 556518556 /nfs/dbraw/zinc/51/85/56/556518556.db2.gz BITUXZRIUWVXTP-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000015930791 556565157 /nfs/dbraw/zinc/56/51/57/556565157.db2.gz DBIDGRCYPDMKMQ-DEOSSOPVSA-N -1 0 428.488 5.867 50 30 IKEARM CN(/N=C\c1cc(Cl)cc(Cl)c1[O-])c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000016310129 556599241 /nfs/dbraw/zinc/59/92/41/556599241.db2.gz DHUCRUJHZBOSLF-DICXZTSXSA-N -1 0 449.341 6.293 50 30 IKEARM O=C(NC1CCCCC1)c1c(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000016384292 556604282 /nfs/dbraw/zinc/60/42/82/556604282.db2.gz IHUMSCKLTCZJIG-QRVIBDJDSA-N -1 0 427.526 5.054 50 30 IKEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(-c4ccc(Br)cc4)o3)nnc2-1 ZINC000016671873 556621918 /nfs/dbraw/zinc/62/19/18/556621918.db2.gz XAMSIKYOPHGBBQ-KSEXSDGBSA-N -1 0 447.296 5.283 50 30 IKEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OCc3ccccc3)c2)c1 ZINC000016956830 556650563 /nfs/dbraw/zinc/65/05/63/556650563.db2.gz OPSVHBBQKMNGIE-MFKUBSTISA-N -1 0 446.532 5.086 50 30 IKEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(OC(C)C)c1 ZINC000016996125 556652450 /nfs/dbraw/zinc/65/24/50/556652450.db2.gz VFRUECJFSZJOAM-SRZZPIQSSA-N -1 0 447.358 5.048 50 30 IKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1OC ZINC000017145525 556669941 /nfs/dbraw/zinc/66/99/41/556669941.db2.gz LYKOITBAFQOUKE-MFKUBSTISA-N -1 0 446.532 5.086 50 30 IKEARM Cc1cc(Br)c(O)c(/C=N/c2ccc([O-])c(-c3nc4c(cccc4C)o3)c2)c1 ZINC000003114310 556685909 /nfs/dbraw/zinc/68/59/09/556685909.db2.gz XOKXQAQUTDINOF-BHGWPJFGSA-N -1 0 437.293 6.036 50 30 IKEARM CCCCOC(=O)c1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2[O-])cc1 ZINC000003114332 556686222 /nfs/dbraw/zinc/68/62/22/556686222.db2.gz SEXGOCANYDLYSS-FOKLQQMPSA-N -1 0 438.749 6.132 50 30 IKEARM C=CCOc1c(Cl)cc(S(=O)(=O)c2cc(Cl)c([O-])c(Cl)c2)cc1Cl ZINC000003145537 556804568 /nfs/dbraw/zinc/80/45/68/556804568.db2.gz LGURDVXOIBCSBS-UHFFFAOYSA-N -1 0 428.120 5.403 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3O)nc2c1 ZINC000003117052 556827082 /nfs/dbraw/zinc/82/70/82/556827082.db2.gz CPSVAQPIOHVUEM-KKMKTNMSSA-N -1 0 449.293 7.117 50 30 IKEARM C[C@@H]1CN(c2ccc(/C=N/c3ccc([O-])c(-c4nc5ccccc5s4)c3)o2)C[C@@H](C)O1 ZINC000017247397 557042118 /nfs/dbraw/zinc/04/21/18/557042118.db2.gz WWXYEDMQPPLPMT-IWJXXNJYSA-N -1 0 433.533 5.626 50 30 IKEARM CCCCCCCCCCCCCCCCCCSCCNC(=O)c1ccccc1O ZINC000033354681 557130102 /nfs/dbraw/zinc/13/01/02/557130102.db2.gz NGSKDMLFBPZFJB-UHFFFAOYSA-N -1 0 449.745 8.117 50 30 IKEARM CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000003154742 557166793 /nfs/dbraw/zinc/16/67/93/557166793.db2.gz CIJQZAVTPXHHHF-WGOQTCKBSA-N -1 0 426.557 6.944 50 30 IKEARM CC(C)CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N/c1ccccc1 ZINC000096624477 557203698 /nfs/dbraw/zinc/20/36/98/557203698.db2.gz GGPQGDDEVVCVMA-GNPNYKALSA-N -1 0 446.528 5.905 50 30 IKEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])c(Cl)c1 ZINC000101055269 557217191 /nfs/dbraw/zinc/21/71/91/557217191.db2.gz YDPDKROEZVQOCY-UBKPWBPPSA-N -1 0 434.471 5.229 50 30 IKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000097464869 557218850 /nfs/dbraw/zinc/21/88/50/557218850.db2.gz FZCNCOBZPHSVAO-QLIPUSLZSA-N -1 0 438.892 5.532 50 30 IKEARM CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000100044734 557238841 /nfs/dbraw/zinc/23/88/41/557238841.db2.gz LITUBCVUXPBCGA-WMZHIEFXSA-N -1 0 442.593 5.405 50 30 endogenous,in-man IKEARM CC[C@@H](C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c(O)c1 ZINC000018192893 557246912 /nfs/dbraw/zinc/24/69/12/557246912.db2.gz RTRFFZMSJVVNDA-KSXCTLEASA-N -1 0 438.365 6.715 50 30 IKEARM CCOc1ccc(N=Nc2c(CSc3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000026965609 557252876 /nfs/dbraw/zinc/25/28/76/557252876.db2.gz SMQLDPXZUFAROX-PNHLSOANSA-N -1 0 444.560 5.357 50 30 IKEARM COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc([N+](=O)[O-])c1[O-] ZINC000100237306 557253895 /nfs/dbraw/zinc/25/38/95/557253895.db2.gz MICRZJVZUUYBEL-JFLMPSFJSA-N -1 0 439.427 5.858 50 30 IKEARM CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2CC)cc1 ZINC000100259646 557255961 /nfs/dbraw/zinc/25/59/61/557255961.db2.gz ZEWMQOOSMCAZQP-PQUPTFKKSA-N -1 0 437.348 5.722 50 30 IKEARM O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1 ZINC000100502407 557262597 /nfs/dbraw/zinc/26/25/97/557262597.db2.gz KTNNCXFRXTVYMR-DHRITJCHSA-N -1 0 441.468 6.187 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000100527718 557263670 /nfs/dbraw/zinc/26/36/70/557263670.db2.gz ZXFFUMKBNARTBI-YZSQISJMSA-N -1 0 429.427 5.020 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000101247706 557264697 /nfs/dbraw/zinc/26/46/97/557264697.db2.gz UUJHKKOKSMAUKB-WDULPBOOSA-N -1 0 449.638 5.880 50 30 IKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100658367 557268435 /nfs/dbraw/zinc/26/84/35/557268435.db2.gz MMCJQDMZPQZEQJ-UHFFFAOYSA-N -1 0 434.580 6.327 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000100810974 557276424 /nfs/dbraw/zinc/27/64/24/557276424.db2.gz YIEPMKFHDLEAOB-LSHDLFTRSA-N -1 0 431.127 5.920 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000101124529 557283474 /nfs/dbraw/zinc/28/34/74/557283474.db2.gz IBGWKDNLDLBHBC-KNTRCKAVSA-N -1 0 435.611 5.492 50 30 IKEARM CCCCCCCCCCCCCCCCCC[C@@H]1N=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000101683476 557295049 /nfs/dbraw/zinc/29/50/49/557295049.db2.gz JMHNSQADFAHCJD-DHLKQENFSA-O -1 0 425.678 5.834 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3cc4ccccc4o3)c2)c1[O-] ZINC000102417216 557301785 /nfs/dbraw/zinc/30/17/85/557301785.db2.gz RNVHHGGBHIDJRE-ZMOGYAJESA-N -1 0 431.404 5.058 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1[O-] ZINC000102417459 557301800 /nfs/dbraw/zinc/30/18/00/557301800.db2.gz RKWVZYUNCHIDHO-VULFUBBASA-N -1 0 445.475 6.165 50 30 IKEARM CCCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000102059539 557309247 /nfs/dbraw/zinc/30/92/47/557309247.db2.gz WTTXFMRCAADCEA-SLEBQGDGSA-N -1 0 432.649 8.371 50 30 IKEARM O=c1c(N=Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000102994468 557311573 /nfs/dbraw/zinc/31/15/73/557311573.db2.gz KYVLZMDRHXGDNK-VFCFBJKWSA-N -1 0 442.828 5.578 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102368965 557318372 /nfs/dbraw/zinc/31/83/72/557318372.db2.gz UJHPSZJFOCZCPG-MOBKVPTQSA-N -1 0 448.906 5.149 50 30 IKEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000102490623 557335036 /nfs/dbraw/zinc/33/50/36/557335036.db2.gz BRFUGELAKLJUHF-MRJHHRETSA-N -1 0 437.854 5.114 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102532708 557343657 /nfs/dbraw/zinc/34/36/57/557343657.db2.gz AATNAHBSEMHYAL-QOJBNDRUSA-N -1 0 448.475 5.272 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102532714 557343722 /nfs/dbraw/zinc/34/37/22/557343722.db2.gz AATNAHBSEMHYAL-ASBZNUFUSA-N -1 0 448.475 5.272 50 30 IKEARM CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102667921 557362631 /nfs/dbraw/zinc/36/26/31/557362631.db2.gz RWRNKYRPZNKWEG-YUMACXKZSA-N -1 0 425.484 5.268 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102691996 557364630 /nfs/dbraw/zinc/36/46/30/557364630.db2.gz SRBWSVMELFJEJV-SELCWUDQSA-N -1 0 447.249 5.055 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102727304 557370310 /nfs/dbraw/zinc/37/03/10/557370310.db2.gz JEOOHVQHZYKLPK-NHFXJNLRSA-N -1 0 434.835 5.009 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000102805936 557386879 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IKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccc(F)c3)S/C2=N\c2ccccc2)cc1 ZINC000002085152 568742561 /nfs/dbraw/zinc/74/25/61/568742561.db2.gz GHFUZGKHWTWFCA-ZHUSSGSBSA-N -1 0 432.476 5.328 50 30 IKEARM C=CCCCCCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000585666272 568793571 /nfs/dbraw/zinc/79/35/71/568793571.db2.gz NYZBBPVAHAVGKJ-MUUNZHRXSA-N -1 0 449.591 6.675 50 30 IKEARM N#CC(=C([O-])c1cc(-c2cccc(Cl)c2)[nH]n1)c1ncc(C(F)(F)F)cc1Cl ZINC000084368041 568797279 /nfs/dbraw/zinc/79/72/79/568797279.db2.gz XVLKZQJDYGUTTN-GFCCVEGCSA-N -1 0 425.197 5.287 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001451087 568818596 /nfs/dbraw/zinc/81/85/96/568818596.db2.gz ZETYJBULWHOQEK-INIZCTEOSA-N -1 0 435.288 5.134 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000006077185 568821337 /nfs/dbraw/zinc/82/13/37/568821337.db2.gz NKHUQNISLANXKO-HSZRJFAPSA-N -1 0 438.354 7.162 50 30 IKEARM CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000098050391 568828345 /nfs/dbraw/zinc/82/83/45/568828345.db2.gz VLPLVCXHXPMIQR-UHFFFAOYSA-N -1 0 434.621 7.966 50 30 IKEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)ccc1OCc1ccccc1 ZINC000017027462 568828705 /nfs/dbraw/zinc/82/87/05/568828705.db2.gz HWABTFZEKLXVQE-AFUMVMLFSA-N -1 0 434.496 5.217 50 30 IKEARM N#Cc1c(=O)[n-]c(SCCCOc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000015859795 568847898 /nfs/dbraw/zinc/84/78/98/568847898.db2.gz ZPKMUURMLNCIAB-UHFFFAOYSA-N -1 0 432.332 5.589 50 30 IKEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000015911051 568858459 /nfs/dbraw/zinc/85/84/59/568858459.db2.gz CVTCTIYFDUCKAZ-UHFFFAOYSA-N -1 0 442.858 5.091 50 30 IKEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000006409334 568894381 /nfs/dbraw/zinc/89/43/81/568894381.db2.gz ZUAMHLSIDAJCBN-OVVQPSECSA-N -1 0 443.528 5.212 50 30 IKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-] ZINC000001773516 568906364 /nfs/dbraw/zinc/90/63/64/568906364.db2.gz MFNVVXBKEUCHKH-LGJNPRDNSA-N -1 0 443.846 6.666 50 30 IKEARM CC(C)(C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)nc2c1 ZINC000001921479 568923205 /nfs/dbraw/zinc/92/32/05/568923205.db2.gz YWPUGEQCRQZUGZ-UVHMKAGCSA-N -1 0 439.342 7.555 50 30 IKEARM Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000001921023 568923350 /nfs/dbraw/zinc/92/33/50/568923350.db2.gz CDWPOWHDLIHUGE-YSURURNPSA-N -1 0 442.258 6.474 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000001946549 568923636 /nfs/dbraw/zinc/92/36/36/568923636.db2.gz BRIUIAFLVXPZPX-OPEKNORGSA-N -1 0 431.706 6.835 50 30 IKEARM CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001948856 568923689 /nfs/dbraw/zinc/92/36/89/568923689.db2.gz QSXNZZVTGFETRU-IXORVSQSSA-N -1 0 438.911 6.514 50 30 IKEARM CCOc1ccc(C(=O)/C(=C\c2ccc(O)c(OC)c2)c2nc3ccccc3s2)cc1 ZINC000027018268 568937892 /nfs/dbraw/zinc/93/78/92/568937892.db2.gz USEKHNLHXVKRKA-XMHGGMMESA-N -1 0 431.513 5.833 50 30 IKEARM CCCCCC(/C=N/n1c([O-])nc2c3cc(OC)ccc3[nH]c2c1=O)=C\c1ccccc1 ZINC000017056489 569171962 /nfs/dbraw/zinc/17/19/62/569171962.db2.gz NHDIHNHRYHQRHE-RBHAXGTBSA-N -1 0 430.508 5.090 50 30 IKEARM CCCCCCCOc1ccccc1-c1nnc(SCC(=O)[O-])n1-c1ccccc1 ZINC000002875643 569177528 /nfs/dbraw/zinc/17/75/28/569177528.db2.gz XYWAREBTPSADLQ-UHFFFAOYSA-N -1 0 425.554 5.460 50 30 IKEARM CN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252604370 569194400 /nfs/dbraw/zinc/19/44/00/569194400.db2.gz FZCNCOBZPHSVAO-VLTWACRQSA-N -1 0 438.892 5.532 50 30 IKEARM CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252604367 569194402 /nfs/dbraw/zinc/19/44/02/569194402.db2.gz FZCNCOBZPHSVAO-PNVGRYOSSA-N -1 0 438.892 5.532 50 30 IKEARM Cc1cc(C)cc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000252607053 569194517 /nfs/dbraw/zinc/19/45/17/569194517.db2.gz GXSIWCPEZCCAAE-UHFFFAOYSA-N -1 0 432.392 5.384 50 30 IKEARM CCc1ccc(N=C2S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000252617772 569197816 /nfs/dbraw/zinc/19/78/16/569197816.db2.gz LACFZZDKSVRHSI-SBECIKHMSA-N -1 0 434.561 5.884 50 30 IKEARM O=C1/C(=C/c2cc(Cl)cc(Cl)c2[O-])SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252627155 569203413 /nfs/dbraw/zinc/20/34/13/569203413.db2.gz RNTWUJDCCSQWMC-JKJUGIAJSA-N -1 0 441.339 6.508 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000252629026 569203756 /nfs/dbraw/zinc/20/37/56/569203756.db2.gz TXCYZWNLXRPLJD-UHFFFAOYSA-N -1 0 444.347 5.616 50 30 IKEARM Cc1ccc2nc(-c3cccc(N=Cc4cc(Cl)cc(Br)c4[O-])c3)oc2c1 ZINC000252629450 569203936 /nfs/dbraw/zinc/20/39/36/569203936.db2.gz UGEGBPMPBARUDQ-UHFFFAOYSA-N -1 0 441.712 6.675 50 30 IKEARM CCOc1ccc(N=C2S/C(=C/c3cc(Cl)cc(Cl)c3[O-])C(=O)N2CC)cc1 ZINC000252641563 569209497 /nfs/dbraw/zinc/20/94/97/569209497.db2.gz ZEWMQOOSMCAZQP-ZZYMSUEGSA-N -1 0 437.348 5.722 50 30 IKEARM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003144743 569213305 /nfs/dbraw/zinc/21/33/05/569213305.db2.gz GWRPENNWFPURPS-LSHDLFTRSA-N -1 0 438.783 5.421 50 30 IKEARM CCOc1ccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3OC)cc3ccccc32)cc1 ZINC000027531075 569265754 /nfs/dbraw/zinc/26/57/54/569265754.db2.gz AQGGKWVNVGOXIB-OGLMXYFKSA-N -1 0 440.499 5.956 50 30 IKEARM Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(Cl)cc1Cl ZINC000002769886 569420621 /nfs/dbraw/zinc/42/06/21/569420621.db2.gz LABFJWDUONOHER-OLZOCXBDSA-N -1 0 435.332 5.508 50 30 IKEARM Cc1cccc2oc(-c3cc(/N=C/c4ccc(-c5ccc(F)c(Cl)c5)o4)ccc3[O-])nc21 ZINC000003114321 569440474 /nfs/dbraw/zinc/44/04/74/569440474.db2.gz KALRXTCBYMIMOQ-XODNFHPESA-N -1 0 446.865 7.312 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000003236737 569442465 /nfs/dbraw/zinc/44/24/65/569442465.db2.gz SZYNVFSYCFCPJU-UHFFFAOYSA-N -1 0 445.899 5.354 50 30 IKEARM N#Cc1c(=O)[n-]c(-c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)cc1-c1ccccc1 ZINC000059128844 569459192 /nfs/dbraw/zinc/45/91/92/569459192.db2.gz QCBDENSGVLGQAJ-UHFFFAOYSA-N -1 0 448.913 6.526 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000008743983 569473019 /nfs/dbraw/zinc/47/30/19/569473019.db2.gz SJAHVJFTNQWEOL-GOSISDBHSA-N -1 0 429.259 5.073 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Cl)c2)sc1C ZINC000008836618 569478102 /nfs/dbraw/zinc/47/81/02/569478102.db2.gz NMFAUXJJCPWEBT-MRXNPFEDSA-N -1 0 430.938 5.258 50 30 IKEARM O=c1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000008935235 569487981 /nfs/dbraw/zinc/48/79/81/569487981.db2.gz QOBBPSGGRWZDCJ-PWIDZKHHSA-N -1 0 444.498 6.321 50 30 IKEARM Cc1ccccc1N1C(SCC(=O)[O-])=N/C(=N/c2ccc(Cl)cc2)C12CCCCC2 ZINC000008986274 569494795 /nfs/dbraw/zinc/49/47/95/569494795.db2.gz FEIRQGDVWNVJAJ-NJNXFGOHSA-N -1 0 441.984 6.075 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009019859 569496999 /nfs/dbraw/zinc/49/69/99/569496999.db2.gz FMELKJBETFZWAA-HXUWFJFHSA-N -1 0 425.818 5.401 50 30 IKEARM CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1cc(OC)cc([N+](=O)[O-])c1[O-] ZINC000009046635 569498334 /nfs/dbraw/zinc/49/83/34/569498334.db2.gz XJCJSGVSPMHNKI-FOKLQQMPSA-N -1 0 440.477 5.273 50 30 IKEARM O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009085911 569500530 /nfs/dbraw/zinc/50/05/30/569500530.db2.gz ZSLQAZFYMCBOJZ-HXUWFJFHSA-N -1 0 434.835 5.031 50 30 IKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1cccs1 ZINC000009086442 569500613 /nfs/dbraw/zinc/50/06/13/569500613.db2.gz OTRPBEBNDWHHIR-HXUWFJFHSA-N -1 0 434.567 6.328 50 30 IKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009108749 569501867 /nfs/dbraw/zinc/50/18/67/569501867.db2.gz VFHDBDAPZSDXOT-NRFANRHFSA-N -1 0 448.862 5.340 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000009240820 569514658 /nfs/dbraw/zinc/51/46/58/569514658.db2.gz RFTARDFVGPVSQP-FQEVSTJZSA-N -1 0 448.450 5.357 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009272869 569518037 /nfs/dbraw/zinc/51/80/37/569518037.db2.gz IRHZEHRSRKIZRW-HXUWFJFHSA-N -1 0 425.818 5.401 50 30 IKEARM O=C([O-])c1ccc(NN=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000009291662 569519884 /nfs/dbraw/zinc/51/98/84/569519884.db2.gz OSZWXWWEJSKFAG-RPPGKUMJSA-N -1 0 438.314 6.141 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009357930 569525608 /nfs/dbraw/zinc/52/56/08/569525608.db2.gz OFOKFWYKNUHIHD-HXUWFJFHSA-N -1 0 442.273 5.915 50 30 IKEARM O=C([O-])CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1c1ccccc1 ZINC000009434768 569534727 /nfs/dbraw/zinc/53/47/27/569534727.db2.gz AGOPPKAXYNTOHR-HIXSDJFHSA-N -1 0 427.957 5.767 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc32)n1 ZINC000009465023 569537851 /nfs/dbraw/zinc/53/78/51/569537851.db2.gz AIHYJFHSIVRGEY-FQEVSTJZSA-N -1 0 441.512 5.008 50 30 IKEARM O=C(Nc1cccc2ccccc21)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000009553651 569546739 /nfs/dbraw/zinc/54/67/39/569546739.db2.gz BDCLJNHMISTROJ-MZJWZYIUSA-N -1 0 435.310 6.855 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009763870 569566723 /nfs/dbraw/zinc/56/67/23/569566723.db2.gz WHWOLKDIYFNIDC-KRWDZBQOSA-N -1 0 445.327 5.541 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1-c1ccccc1 ZINC000009948916 569574183 /nfs/dbraw/zinc/57/41/83/569574183.db2.gz QKZDXHAJYTWYFC-WSDLNYQXSA-N -1 0 431.127 6.335 50 30 IKEARM C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(F)ccc21 ZINC000036367338 518844353 /nfs/dbraw/zinc/84/43/53/518844353.db2.gz KALBXNMWYAWPEJ-DEOSSOPVSA-N -1 0 448.475 5.063 50 30 IKEARM C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(C)cc1 ZINC000064795945 519006272 /nfs/dbraw/zinc/00/62/72/519006272.db2.gz VSXIYFSKVCFGGJ-KRWDZBQOSA-N -1 0 449.528 5.469 50 30 IKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OC ZINC000064796041 519044952 /nfs/dbraw/zinc/04/49/52/519044952.db2.gz IKMWEZWHAZNRKU-KRWDZBQOSA-N -1 0 449.528 5.469 50 30 IKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)cc1 ZINC000064796796 519045201 /nfs/dbraw/zinc/04/52/01/519045201.db2.gz ODHZOJUKEUOJOL-SFHVURJKSA-N -1 0 435.501 5.161 50 30 IKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795590 519048399 /nfs/dbraw/zinc/04/83/99/519048399.db2.gz IENQCVKPSKCBTJ-QGZVFWFLSA-N -1 0 439.920 5.806 50 30 IKEARM C=CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)c1 ZINC000064797152 519060961 /nfs/dbraw/zinc/06/09/61/519060961.db2.gz AHNNDHWOKTVVRK-SFHVURJKSA-N -1 0 435.501 5.161 50 30 IKEARM CC12CC3(C)CC(C)(C1)CC(C/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-])(C2)C3 ZINC000022553882 520788431 /nfs/dbraw/zinc/78/84/31/520788431.db2.gz YWUGJPNBJAWGHW-OUBWWKSTSA-N -1 0 435.362 5.869 50 30 IKEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)ccc1OCc1ccccc1 ZINC000009330881 522001795 /nfs/dbraw/zinc/00/17/95/522001795.db2.gz FUMOKTCWMFVFAP-MFKUBSTISA-N -1 0 430.533 5.386 50 30 IKEARM CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100215433 523674732 /nfs/dbraw/zinc/67/47/32/523674732.db2.gz FTZSQGZINRKOTN-INCSMEFSSA-N -1 0 444.512 5.198 50 30 IKEARM CCc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000083317250 523875152 /nfs/dbraw/zinc/87/51/52/523875152.db2.gz SIJKODRBJJMEGM-BRJLIKDPSA-N -1 0 430.455 5.910 50 30 IKEARM Cc1ccc(N2C(SCC(=O)[O-])=N/C(=N/c3ccc(Cl)cc3)C23CCCCC3)cc1 ZINC000009434561 524932162 /nfs/dbraw/zinc/93/21/62/524932162.db2.gz YNSDJGUKBLIMJW-NJNXFGOHSA-N -1 0 441.984 6.075 50 30 IKEARM Cc1c(Cl)cccc1NN=Cc1ccc(-c2ccc(Br)cc2C(=O)[O-])o1 ZINC000019871594 525758554 /nfs/dbraw/zinc/75/85/54/525758554.db2.gz KOBHLGOVELPZLX-YVNNLAQVSA-N -1 0 433.689 5.815 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000012376866 526324649 /nfs/dbraw/zinc/32/46/49/526324649.db2.gz YKOMKCVESYTECY-FOKLQQMPSA-N -1 0 426.701 6.102 50 30 IKEARM O=C([O-])c1ccccc1-c1ccccc1C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000009720842 526395173 /nfs/dbraw/zinc/39/51/73/526395173.db2.gz XNYMPHBZSUCWTP-KNTRCKAVSA-N -1 0 447.490 6.200 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2sc3cc(Cl)ccc3c2Cl)n1 ZINC000013017156 526426182 /nfs/dbraw/zinc/42/61/82/526426182.db2.gz IXOGOTXDINCQON-LLVKDONJSA-N -1 0 425.318 5.006 50 30 IKEARM O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069900 526955721 /nfs/dbraw/zinc/95/57/21/526955721.db2.gz MTYHCNYORSVLJB-MRJHHRETSA-N -1 0 448.316 5.071 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 ZINC000008934997 527369594 /nfs/dbraw/zinc/36/95/94/527369594.db2.gz PVARBKQSKGAMSW-AUEPDCJTSA-N -1 0 428.231 6.166 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 ZINC000008826551 527369613 /nfs/dbraw/zinc/36/96/13/527369613.db2.gz RBLYLLGALKWHHU-AUEPDCJTSA-N -1 0 428.231 6.166 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 ZINC000001816874 527370040 /nfs/dbraw/zinc/37/00/40/527370040.db2.gz MAOBNJJQIYBUEH-LGJNPRDNSA-N -1 0 443.846 6.666 50 30 IKEARM O=C(NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl ZINC000012375653 527466573 /nfs/dbraw/zinc/46/65/73/527466573.db2.gz LNHHFTOLPBHHPI-UHFFFAOYSA-N -1 0 449.153 5.795 50 30 IKEARM Cc1ccc(-c2nc3ncccc3o2)cc1/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000000989971 555595972 /nfs/dbraw/zinc/59/59/72/555595972.db2.gz OTRJOKXRSCXOLS-YSURURNPSA-N -1 0 442.700 6.070 50 30 IKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1 ZINC000001885030 555722620 /nfs/dbraw/zinc/72/26/20/555722620.db2.gz SCPWHNVFIRWVJK-BRJLIKDPSA-N -1 0 427.287 6.657 50 30 IKEARM Cc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3C)nc2c1 ZINC000001885019 555722664 /nfs/dbraw/zinc/72/26/64/555722664.db2.gz IATNGOIMCLGWNA-FOKLQQMPSA-N -1 0 432.392 5.384 50 30 IKEARM O=C([O-])CSC1=N/C(=N/c2cccc(Cl)c2)C2(CCCCC2)N1c1ccccc1 ZINC000002182026 555753974 /nfs/dbraw/zinc/75/39/74/555753974.db2.gz HQVFQXPJCCONTP-HIXSDJFHSA-N -1 0 427.957 5.767 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000002219543 555759335 /nfs/dbraw/zinc/75/93/35/555759335.db2.gz WJDXEUVLCKVSDU-WPWMEQJKSA-N -1 0 442.588 6.366 50 30 IKEARM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003100998 555886660 /nfs/dbraw/zinc/88/66/60/555886660.db2.gz MYQDVOATRLXELT-LSHDLFTRSA-N -1 0 438.783 5.421 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(C(C)(C)C)cc1 ZINC000002791705 556144020 /nfs/dbraw/zinc/14/40/20/556144020.db2.gz MOZWPNDAKZVMBF-BRJLIKDPSA-N -1 0 446.523 5.272 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008743027 556207682 /nfs/dbraw/zinc/20/76/82/556207682.db2.gz VTKNDFGKOGHPSS-SFHVURJKSA-N -1 0 447.249 5.212 50 30 IKEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009110962 556247767 /nfs/dbraw/zinc/24/77/67/556247767.db2.gz RRJSWOPLLUZWEN-OAQYLSRUSA-N -1 0 437.854 5.271 50 30 IKEARM COc1cc(/C=N/c2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000009262679 556269782 /nfs/dbraw/zinc/26/97/82/556269782.db2.gz FNPJMKFKRIOTNQ-BRJLIKDPSA-N -1 0 430.287 6.030 50 30 IKEARM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000009295956 556275205 /nfs/dbraw/zinc/27/52/05/556275205.db2.gz WHQNNZJURZYMPD-GDNBJRDFSA-N -1 0 436.316 5.243 50 30 IKEARM Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)=N/[O-])cc1 ZINC000013773553 556306045 /nfs/dbraw/zinc/30/60/45/556306045.db2.gz TTXILKDUFBKGQG-ZZIIXHQDSA-N -1 0 427.500 5.566 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000013940006 556337636 /nfs/dbraw/zinc/33/76/36/556337636.db2.gz NNZYXZDHBOWPJF-BWAHOGKJSA-N -1 0 444.347 5.616 50 30 IKEARM [O-]c1c(Br)cc(C=NNc2c(Cl)cncc2Cl)cc1Br ZINC000012369564 556403538 /nfs/dbraw/zinc/40/35/38/556403538.db2.gz BMWVMHUSJDJACJ-JFQJCAQQSA-N -1 0 439.922 5.065 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 ZINC000003084972 556518992 /nfs/dbraw/zinc/51/89/92/556518992.db2.gz XOWPEXWAHILTOA-UVHMKAGCSA-N -1 0 433.294 7.411 50 30 IKEARM CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1 ZINC000003090276 556519157 /nfs/dbraw/zinc/51/91/57/556519157.db2.gz YVUVHFZCUJCMQP-UVHMKAGCSA-N -1 0 439.342 7.555 50 30 IKEARM Cc1ccc(S(=O)(=O)N=C(Nc2cc(Cl)c([O-])c(Cl)c2)c2ccccc2)cc1 ZINC000015357161 556522946 /nfs/dbraw/zinc/52/29/46/556522946.db2.gz XTKDHLSWFKTYES-UHFFFAOYSA-N -1 0 435.332 5.255 50 30 IKEARM CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000032787446 556547407 /nfs/dbraw/zinc/54/74/07/556547407.db2.gz IHEJEKZAKSNRLY-UHFFFAOYSA-N -1 0 438.781 10.624 50 30 endogenous,in-man IKEARM CCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)c2ccc3ccccc3c2O)c1 ZINC000033353843 556562835 /nfs/dbraw/zinc/56/28/35/556562835.db2.gz XYBIZOIFRTYCDS-UHFFFAOYSA-N -1 0 449.547 6.324 50 30 biogenic IKEARM Cc1ccc2nc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3Cl)oc2c1 ZINC000003113799 556659411 /nfs/dbraw/zinc/65/94/11/556659411.db2.gz ALHZOSKMWSDBTC-KIBLKLHPSA-N -1 0 431.706 7.220 50 30 IKEARM Cc1cccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1 ZINC000011903217 556670037 /nfs/dbraw/zinc/67/00/37/556670037.db2.gz GHZGSDZRNWZIGU-UHFFFAOYSA-N -1 0 432.549 5.058 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000018122002 556684454 /nfs/dbraw/zinc/68/44/54/556684454.db2.gz WIIHABIHGUOPRE-OVVQPSECSA-N -1 0 443.454 5.328 50 30 IKEARM Cc1ccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000003114265 556685868 /nfs/dbraw/zinc/68/58/68/556685868.db2.gz QPOLWVXENYXYMK-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc2c1 ZINC000003115586 556722505 /nfs/dbraw/zinc/72/25/05/556722505.db2.gz SKOKUVMTGCGFHV-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM C[C@H]1CN(c2ccc(/C=N/c3ccc([O-])c(-c4nc5ccccc5s4)c3)o2)C[C@H](C)O1 ZINC000017247413 557042108 /nfs/dbraw/zinc/04/21/08/557042108.db2.gz WWXYEDMQPPLPMT-DMNIGZBVSA-N -1 0 433.533 5.626 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000000707464 557140584 /nfs/dbraw/zinc/14/05/84/557140584.db2.gz SXORILIGIJBYLH-HXUWFJFHSA-N -1 0 441.380 5.627 50 30 IKEARM CCCCCCCCCCCCCCCC(=O)Nc1c([O-])ccc2c(C)cc(=O)oc21 ZINC000100023389 557184985 /nfs/dbraw/zinc/18/49/85/557184985.db2.gz BBPGIOUAIMWZKI-UHFFFAOYSA-N -1 0 429.601 7.227 50 30 IKEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062654 557218982 /nfs/dbraw/zinc/21/89/82/557218982.db2.gz AQIAOSBTZOGYBE-YDJIHCHBSA-N -1 0 434.289 5.075 50 30 IKEARM CCCCCCCCCC(=O)N[C@@H](Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950884 557230749 /nfs/dbraw/zinc/23/07/49/557230749.db2.gz TZWLHSBOEIHZSZ-GOSISDBHSA-N -1 0 437.795 5.750 50 30 IKEARM CCCCOc1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000100179571 557246026 /nfs/dbraw/zinc/24/60/26/557246026.db2.gz UVQWRJOSHCXJBL-RGVLZGJSSA-N -1 0 427.136 5.847 50 30 IKEARM Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000018196100 557247968 /nfs/dbraw/zinc/24/79/68/557247968.db2.gz VBZCLYGRCGYIJN-JOCHJYFZSA-N -1 0 427.504 5.080 50 30 IKEARM CCCCc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)cc1 ZINC000018198746 557250366 /nfs/dbraw/zinc/25/03/66/557250366.db2.gz SABLQFQNCHYDFP-DEOSSOPVSA-N -1 0 426.516 5.516 50 30 IKEARM Cc1ccc2oc(-c3ccccc3/N=C/c3cc(Cl)cc(Br)c3[O-])nc2c1 ZINC000100505832 557262818 /nfs/dbraw/zinc/26/28/18/557262818.db2.gz VRVUEDJWDHEHTP-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM 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Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000009349814 562969455 /nfs/dbraw/zinc/96/94/55/562969455.db2.gz VXQIAZGZAQAYKQ-JOCHJYFZSA-N -1 0 442.427 5.151 50 30 IKEARM COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000015961100 563020392 /nfs/dbraw/zinc/02/03/92/563020392.db2.gz UWMJYKFGPNGLHE-ZMOGYAJESA-N -1 0 426.856 5.312 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 ZINC000015134804 568663980 /nfs/dbraw/zinc/66/39/80/568663980.db2.gz GOTTWKUBMRDALF-AUEPDCJTSA-N -1 0 428.231 6.166 50 30 IKEARM COc1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2O)cc1Cl ZINC000001433907 568795608 /nfs/dbraw/zinc/79/56/08/568795608.db2.gz KQAIORDQTOQCJN-NGYBGAFCSA-N -1 0 435.499 5.035 50 30 IKEARM O=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)ccc1Br ZINC000001434947 568795771 /nfs/dbraw/zinc/79/57/71/568795771.db2.gz WUHOKOWAIKEHOY-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)n1 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5.284 50 30 IKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccc(F)c3)SC2=Nc2ccccc2)cc1 ZINC000252605185 569194385 /nfs/dbraw/zinc/19/43/85/569194385.db2.gz GHFUZGKHWTWFCA-UDYULTBOSA-N -1 0 432.476 5.328 50 30 IKEARM O=C([O-])c1ccc(CN2C(=O)/C(=C\c3cccc(F)c3)SC2=Nc2ccccc2)cc1 ZINC000252605184 569194423 /nfs/dbraw/zinc/19/44/23/569194423.db2.gz GHFUZGKHWTWFCA-MALGGUPZSA-N -1 0 432.476 5.328 50 30 IKEARM Cc1ccc(-c2nc3ccccc3[nH]2)cc1N=Cc1cc(Br)cc(Cl)c1[O-] ZINC000252617416 569197671 /nfs/dbraw/zinc/19/76/71/569197671.db2.gz KSJYUJRNBIRKMZ-UHFFFAOYSA-N -1 0 440.728 6.410 50 30 IKEARM O=c1c(N=Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252617716 569197855 /nfs/dbraw/zinc/19/78/55/569197855.db2.gz KYVLZMDRHXGDNK-UHFFFAOYSA-N -1 0 442.828 5.578 50 30 IKEARM N#Cc1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000252625627 569203169 /nfs/dbraw/zinc/20/31/69/569203169.db2.gz QNZADJIHGAYPLV-NDMCFCFYSA-N -1 0 439.496 5.061 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1ccc2c(c1)oc1ccccc12 ZINC000252636287 569208092 /nfs/dbraw/zinc/20/80/92/569208092.db2.gz XGKWEWUSJCSWDJ-UHFFFAOYSA-N -1 0 445.110 6.567 50 30 IKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1cccc(Br)c1)CCCC3 ZINC000002294220 569268124 /nfs/dbraw/zinc/26/81/24/569268124.db2.gz KXWVTGKSBVUCEJ-LSHDLFTRSA-N -1 0 449.142 6.293 50 30 IKEARM CC(=O)Nc1ccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3C)cc3ccccc32)cc1 ZINC000002299767 569269189 /nfs/dbraw/zinc/26/91/89/569269189.db2.gz RVNBRYXOGRKJOT-LQKURTRISA-N -1 0 437.499 5.815 50 30 IKEARM O=S(=O)([O-])CCCN1c2cc(-c3ccccc3)ccc2O/C1=C\C=Nc1ccccc1 ZINC000334157152 569285719 /nfs/dbraw/zinc/28/57/19/569285719.db2.gz JNVLGWGAWCKESX-UARZBZHOSA-N -1 0 434.517 5.074 50 30 IKEARM CCCNc1c2ccccc2oc(=O)c1/N=C(\[O-])Nc1ccc(Br)cc1F ZINC000028048818 569406602 /nfs/dbraw/zinc/40/66/02/569406602.db2.gz CHVHASGTDRFGBP-UHFFFAOYSA-N -1 0 434.265 5.174 50 30 IKEARM O=C1c2cccc(Cl)c2O/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000299738188 569408437 /nfs/dbraw/zinc/40/84/37/569408437.db2.gz HYKKPJBKVZYCBR-SDQBBNPISA-N 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CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000008738824 569472707 /nfs/dbraw/zinc/47/27/07/569472707.db2.gz LFIXSWXSSDUEAX-IBGZPJMESA-N -1 0 434.473 5.136 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccco3)sc2c1 ZINC000008744191 569473044 /nfs/dbraw/zinc/47/30/44/569473044.db2.gz HQBSUXMKMRRYCF-SFHVURJKSA-N -1 0 436.514 5.296 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)sc1C ZINC000008818091 569476940 /nfs/dbraw/zinc/47/69/40/569476940.db2.gz UMCKCXRFQIFVNZ-SFHVURJKSA-N -1 0 442.899 5.335 50 30 IKEARM O=C([N-]S(=O)(=O)c1cnccc1Sc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000039931918 569482043 /nfs/dbraw/zinc/48/20/43/569482043.db2.gz HZHRGECVISOMAI-UHFFFAOYSA-N -1 0 439.345 5.233 50 30 IKEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008902675 569484447 /nfs/dbraw/zinc/48/44/47/569484447.db2.gz KXVGCKQUNYHQRK-OAQYLSRUSA-N -1 0 447.874 5.130 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 ZINC000008915091 569485488 /nfs/dbraw/zinc/48/54/88/569485488.db2.gz QDUJSZVNPLJXFC-IBGZPJMESA-N -1 0 434.473 5.136 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 ZINC000008915090 569485541 /nfs/dbraw/zinc/48/55/41/569485541.db2.gz QDUJSZVNPLJXFC-LJQANCHMSA-N -1 0 434.473 5.136 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009008481 569496214 /nfs/dbraw/zinc/49/62/14/569496214.db2.gz YURCHJWWJHELMJ-HXUWFJFHSA-N -1 0 448.475 5.428 50 30 IKEARM O=C([O-])c1ccc(NN=Cc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000009013173 569496602 /nfs/dbraw/zinc/49/66/02/569496602.db2.gz NDHVTIJUOYHTLK-WYMPLXKRSA-N -1 0 429.259 5.357 50 30 IKEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009108766 569501913 /nfs/dbraw/zinc/50/19/13/569501913.db2.gz AVZZHJNMFUSRLU-FQEVSTJZSA-N -1 0 434.835 5.031 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009144941 569507401 /nfs/dbraw/zinc/50/74/01/569507401.db2.gz XNHVBEDLRGEMGZ-IBGZPJMESA-N -1 0 425.271 5.171 50 30 IKEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000009184902 569509964 /nfs/dbraw/zinc/50/99/64/569509964.db2.gz KWIUMPRZTZTLAA-HXUWFJFHSA-N -1 0 446.484 5.071 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000009240905 569514662 /nfs/dbraw/zinc/51/46/62/569514662.db2.gz ZSMVMWZZOMPXAK-SFHVURJKSA-N -1 0 442.899 5.335 50 30 IKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000009329784 569523005 /nfs/dbraw/zinc/52/30/05/569523005.db2.gz YVTSYDJOBBLGTG-PCLIKHOPSA-N -1 0 430.533 5.468 50 30 IKEARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(Cl)ccc1O ZINC000009334928 569523179 /nfs/dbraw/zinc/52/31/79/569523179.db2.gz NTXURDMOSSRYGX-FSJBWODESA-N -1 0 426.929 5.640 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)o1 ZINC000009334183 569523211 /nfs/dbraw/zinc/52/32/11/569523211.db2.gz RQOJFBYTQYKVCY-FQEVSTJZSA-N -1 0 448.475 5.428 50 30 IKEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000009358757 569525731 /nfs/dbraw/zinc/52/57/31/569525731.db2.gz OHYCVEFUXLAKRX-NRFANRHFSA-N -1 0 437.854 5.271 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1 ZINC000009359941 569525824 /nfs/dbraw/zinc/52/58/24/569525824.db2.gz IXRMAEKRFREINH-FQEVSTJZSA-N -1 0 448.475 5.374 50 30 IKEARM Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2cc(Cl)ccc2Cl)c1[O-] ZINC000009425510 569533176 /nfs/dbraw/zinc/53/31/76/569533176.db2.gz OFKQHTSYZXGGPQ-CCVNUDIWSA-N -1 0 449.337 7.164 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000009461674 569537118 /nfs/dbraw/zinc/53/71/18/569537118.db2.gz ISLGWEDFAXFHSJ-LJQANCHMSA-N -1 0 443.286 5.381 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000009471320 569538964 /nfs/dbraw/zinc/53/89/64/569538964.db2.gz RIBUWDHKJOHVJO-GOSISDBHSA-N -1 0 429.259 5.073 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000009507991 569542160 /nfs/dbraw/zinc/54/21/60/569542160.db2.gz LDDROXNLIOQZAQ-HXUWFJFHSA-N -1 0 448.500 5.444 50 30 IKEARM O=C([O-])c1cccc(-c2ccc(CN=Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)c1 ZINC000009833644 569570404 /nfs/dbraw/zinc/57/04/04/569570404.db2.gz ITFXPTPWBOVMQQ-OAHLVZFQSA-N -1 0 446.278 5.666 50 30 IKEARM O=[P@]([O-])(Oc1ccccc1)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000009183438 518203115 /nfs/dbraw/zinc/20/31/15/518203115.db2.gz ZUJLZYZTJCSSET-CYBMUJFWSA-N -1 0 432.228 5.757 50 30 IKEARM C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)c1 ZINC000064795822 518333718 /nfs/dbraw/zinc/33/37/18/518333718.db2.gz STNSJXAAWSJBBJ-QGZVFWFLSA-N -1 0 437.904 5.253 50 30 IKEARM C=C(C)COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1 ZINC000096115510 518613947 /nfs/dbraw/zinc/61/39/47/518613947.db2.gz LKRCLRWRIKGYHO-UHFFFAOYSA-N -1 0 445.475 5.238 50 30 biogenic IKEARM C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(C)cc1 ZINC000064795947 519005837 /nfs/dbraw/zinc/00/58/37/519005837.db2.gz VSXIYFSKVCFGGJ-QGZVFWFLSA-N -1 0 449.528 5.469 50 30 IKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1OCC ZINC000064795338 519050361 /nfs/dbraw/zinc/05/03/61/519050361.db2.gz WIBNHOXAPBOXKT-QGZVFWFLSA-N -1 0 449.528 5.551 50 30 IKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(OC)cc1 ZINC000064796719 519072761 /nfs/dbraw/zinc/07/27/61/519072761.db2.gz HDEBSVYQEQZSFK-KRWDZBQOSA-N -1 0 435.501 5.161 50 30 IKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(OC)cc1 ZINC000064796722 519073645 /nfs/dbraw/zinc/07/36/45/519073645.db2.gz HDEBSVYQEQZSFK-QGZVFWFLSA-N -1 0 435.501 5.161 50 30 IKEARM C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(Cl)cc1 ZINC000064795517 519074470 /nfs/dbraw/zinc/07/44/70/519074470.db2.gz WSKHQDMOGCCFJC-MRXNPFEDSA-N -1 0 439.920 5.806 50 30 IKEARM CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)[O-] ZINC000060258615 519992139 /nfs/dbraw/zinc/99/21/39/519992139.db2.gz KHICUSAUSRBPJT-RTWAWAEBSA-N -1 0 428.610 6.196 50 30 IKEARM CCCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000002290240 520028011 /nfs/dbraw/zinc/02/80/11/520028011.db2.gz LLRFPMQWGNIAEP-UHFFFAOYSA-N -1 0 438.543 6.239 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000100856051 520043101 /nfs/dbraw/zinc/04/31/01/520043101.db2.gz IBGWKDNLDLBHBC-MNDPQUGUSA-N -1 0 435.611 5.492 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21 ZINC000100527868 520899132 /nfs/dbraw/zinc/89/91/32/520899132.db2.gz KFZZDEQYYGIXTQ-SZXQPVLSSA-N -1 0 445.935 5.807 50 30 IKEARM COc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])c(OC)cc1Cl ZINC000086040449 522012173 /nfs/dbraw/zinc/01/21/73/522012173.db2.gz ITKLRNMLTDZGIO-FBCYGCLPSA-N -1 0 449.526 5.338 50 30 IKEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000002358307 523490960 /nfs/dbraw/zinc/49/09/60/523490960.db2.gz CGUCMZYRDIPULM-WSDLNYQXSA-N -1 0 445.386 5.558 50 30 IKEARM COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1CSCC(=O)[O-] ZINC000013005012 523542460 /nfs/dbraw/zinc/54/24/60/523542460.db2.gz ARMMUHBKBQDJQN-ZRDIBKRKSA-N -1 0 448.540 5.488 50 30 IKEARM Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1C ZINC000058356354 524335909 /nfs/dbraw/zinc/33/59/09/524335909.db2.gz VBSXITQEIJLLPV-NRFANRHFSA-N -1 0 447.512 5.154 50 30 IKEARM Cc1ccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000026965142 524913986 /nfs/dbraw/zinc/91/39/86/524913986.db2.gz DEXKREAHOJLSFW-ROMGYVFFSA-N -1 0 434.952 5.611 50 30 IKEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)cc1 ZINC000008781000 525967930 /nfs/dbraw/zinc/96/79/30/525967930.db2.gz NCNHMXBZHWLDOX-YBFXNURJSA-N -1 0 438.892 5.498 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1Cl ZINC000012689195 526272041 /nfs/dbraw/zinc/27/20/41/526272041.db2.gz HBKUQAPSXBYYDG-INIZCTEOSA-N -1 0 431.300 5.233 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/Cc1ccccc1C(F)(F)F ZINC000100330897 526321825 /nfs/dbraw/zinc/32/18/25/526321825.db2.gz DOQQUUUNUVMQCC-ODCIPOBUSA-N -1 0 437.053 5.555 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1cccc(F)c1 ZINC000012428789 526324425 /nfs/dbraw/zinc/32/44/25/526324425.db2.gz RKAOJRQMZTWADG-YPXUMCKCSA-N -1 0 444.211 7.400 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1C=Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 ZINC000022001387 526324454 /nfs/dbraw/zinc/32/44/54/526324454.db2.gz JFXKDJXTNOKHGC-YSURURNPSA-N -1 0 444.691 6.241 50 30 IKEARM [O-]c1c(I)cc2oc3c(c2c1/C=N/C1CCCCCC1)CCCC3 ZINC000012491349 526331600 /nfs/dbraw/zinc/33/16/00/526331600.db2.gz GRBFZNXJOWEFAS-WSDLNYQXSA-N -1 0 437.321 5.764 50 30 IKEARM Clc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c(Cl)c1 ZINC000013475903 526939764 /nfs/dbraw/zinc/93/97/64/526939764.db2.gz LJCDRHUPHCRITO-IFRROFPPSA-N -1 0 436.100 5.021 50 30 IKEARM O=c1c(N=Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012275914 526948966 /nfs/dbraw/zinc/94/89/66/526948966.db2.gz NOMSBCVLZBJPBF-WCTVFOPTSA-N -1 0 432.483 5.698 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 ZINC000012428593 527369749 /nfs/dbraw/zinc/36/97/49/527369749.db2.gz DJKGVNKGUUCLOI-AUEPDCJTSA-N -1 0 428.231 6.166 50 30 IKEARM Cc1cc(C)cc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)c1 ZINC000000674096 555532804 /nfs/dbraw/zinc/53/28/04/555532804.db2.gz AJVJHUVQPOKQCP-WYMPLXKRSA-N -1 0 449.359 5.867 50 30 IKEARM O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(Cl)cc(Br)c1[O-] ZINC000002085889 555739797 /nfs/dbraw/zinc/73/97/97/555739797.db2.gz JHOPXYJZQZLVBC-MLPAPPSSSA-N -1 0 444.137 5.353 50 30 IKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1 ZINC000002297106 555766561 /nfs/dbraw/zinc/76/65/61/555766561.db2.gz UKHMSCAXIQKJQL-MFKUBSTISA-N -1 0 446.532 5.086 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1[O-] ZINC000003035847 556162783 /nfs/dbraw/zinc/16/27/83/556162783.db2.gz DJNZEVGQICJWKW-DHRITJCHSA-N -1 0 431.448 5.875 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000008427446 556169629 /nfs/dbraw/zinc/16/96/29/556169629.db2.gz KMSCPNCYRAMNTM-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1 ZINC000008427292 556169675 /nfs/dbraw/zinc/16/96/75/556169675.db2.gz WDIFZHDQNVMWOQ-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1 ZINC000008427294 556169729 /nfs/dbraw/zinc/16/97/29/556169729.db2.gz SOJWXQRJMSRMIK-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1[O-] ZINC000008435550 556173377 /nfs/dbraw/zinc/17/33/77/556173377.db2.gz CFKLCGMKDSMTPD-WYMPLXKRSA-N -1 0 437.839 5.911 50 30 IKEARM O=C([O-])CSC1=N/C(=N/c2ccc(Cl)cc2)C2(CCCCC2)N1Cc1ccccc1 ZINC000008444398 556179053 /nfs/dbraw/zinc/17/90/53/556179053.db2.gz JZFLHZVFHARUKZ-NJNXFGOHSA-N -1 0 441.984 5.763 50 30 IKEARM Cc1c(-n2cccc2)cc2c(c1/N=C/c1cc(Cl)cc(Cl)c1[O-])C(C)(C)CC2(C)C ZINC000008629796 556194083 /nfs/dbraw/zinc/19/40/83/556194083.db2.gz YHJZIHIXZJCBGR-XODNFHPESA-N -1 0 441.402 7.508 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008818093 556218333 /nfs/dbraw/zinc/21/83/33/556218333.db2.gz OFUDCQMFADEAGB-MRXNPFEDSA-N -1 0 431.300 5.233 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Oc3ccccc3)c2)cc1 ZINC000009043432 556242356 /nfs/dbraw/zinc/24/23/56/556242356.db2.gz SDATYLAYECXQEA-YZSQISJMSA-N -1 0 428.561 6.580 50 30 IKEARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Cl)cc(Br)c1[O-] ZINC000009323667 556281425 /nfs/dbraw/zinc/28/14/25/556281425.db2.gz MJFSBIZOFSFZLK-CGOBSMCZSA-N -1 0 438.587 5.181 50 30 IKEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc5ccccc54)c3=O)n2)cc1 ZINC000013897489 556330148 /nfs/dbraw/zinc/33/01/48/556330148.db2.gz ACXPTINHFKJUDZ-QYQHSDTDSA-N -1 0 441.516 5.163 50 30 IKEARM Cc1cc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])cc3)oc2cc1C ZINC000003083472 556518597 /nfs/dbraw/zinc/51/85/97/556518597.db2.gz WYETVGPODDSPKE-KBKYJPHKSA-N -1 0 449.894 6.746 50 30 IKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1ccc(Br)cc1 ZINC000016712454 556630525 /nfs/dbraw/zinc/63/05/25/556630525.db2.gz ANBZIGSYPDFZCU-GIJQJNRQSA-N -1 0 438.148 5.015 50 30 IKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)cc1C ZINC000003113660 556642339 /nfs/dbraw/zinc/64/23/39/556642339.db2.gz UUYDDNSSVCHSOD-FOKLQQMPSA-N -1 0 432.392 5.384 50 30 IKEARM Cc1cc2ccccc2c(/N=C/c2cc(Br)cc(Br)c2[O-])c1C#N ZINC000017025246 556653236 /nfs/dbraw/zinc/65/32/36/556653236.db2.gz NHWRJSZLHORWDI-AUEPDCJTSA-N -1 0 444.126 6.001 50 30 IKEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N ZINC000100742533 556659951 /nfs/dbraw/zinc/65/99/51/556659951.db2.gz UVAJZDIKUDVWRW-AREMUKBSSA-N -1 0 434.499 5.261 50 30 IKEARM Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000136720979 556839040 /nfs/dbraw/zinc/83/90/40/556839040.db2.gz FTDBCTDSJHSDBK-NRFANRHFSA-N -1 0 445.935 5.458 50 30 IKEARM CCCCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3cccs3)cc21 ZINC000097986482 556999913 /nfs/dbraw/zinc/99/99/13/556999913.db2.gz ZEEKCBXVDUQBHD-UHFFFAOYSA-N -1 0 435.567 5.731 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1[O-] ZINC000003139344 557114456 /nfs/dbraw/zinc/11/44/56/557114456.db2.gz JHMBKYHLNBJGFG-AFUMVMLFSA-N -1 0 430.416 5.223 50 30 IKEARM CCCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2N)c1=O ZINC000585158750 557119676 /nfs/dbraw/zinc/11/96/76/557119676.db2.gz DZIDYJVKLIMYLD-UHFFFAOYSA-N -1 0 435.568 5.682 50 30 IKEARM O=C1/C(=C\c2cc(Cl)cc(Cl)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 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CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000104132023 557451004 /nfs/dbraw/zinc/45/10/04/557451004.db2.gz IEASGLBYHJHDNV-MFKUBSTISA-N -1 0 432.867 5.947 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000000880643 557852319 /nfs/dbraw/zinc/85/23/19/557852319.db2.gz HUMBGNKETYXDGH-WYMPLXKRSA-N -1 0 437.839 5.911 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000008861976 562965464 /nfs/dbraw/zinc/96/54/64/562965464.db2.gz CKBMRUVXIVHHLM-FQEVSTJZSA-N -1 0 434.835 5.166 50 30 IKEARM O=C1N=C(c2cc3ccccc3oc2=O)S[C@@H]1C/C([O-])=N/c1ccc2ccccc2c1 ZINC000018992312 568631278 /nfs/dbraw/zinc/63/12/78/568631278.db2.gz VJEYHHKVQMWIPM-HXUWFJFHSA-N -1 0 428.469 5.013 50 30 IKEARM Cc1ccc2nc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)oc2c1 ZINC000015135040 568663966 /nfs/dbraw/zinc/66/39/66/568663966.db2.gz IRKGDOMTNCFBRU-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM 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CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000017096126 569172475 /nfs/dbraw/zinc/17/24/75/569172475.db2.gz QDCGXDOIVZLMAF-NXHRZFHOSA-N -1 0 428.598 5.547 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccs2)sc1C ZINC000017147247 569174714 /nfs/dbraw/zinc/17/47/14/569174714.db2.gz NUEIDWCSJXAJPD-MRXNPFEDSA-N -1 0 430.938 5.258 50 30 IKEARM Cc1cc(C)cc(NS(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2)c1 ZINC000252459951 569184397 /nfs/dbraw/zinc/18/43/97/569184397.db2.gz AJVJHUVQPOKQCP-UHFFFAOYSA-N -1 0 449.359 5.867 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1ccc2c3c(cccc31)CC2 ZINC000252463038 569184760 /nfs/dbraw/zinc/18/47/60/569184760.db2.gz YIEPMKFHDLEAOB-UHFFFAOYSA-N -1 0 431.127 5.920 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000252463169 569184819 /nfs/dbraw/zinc/18/48/19/569184819.db2.gz ZJEHKTWLLIMQRQ-UHFFFAOYSA-N -1 0 445.935 5.807 50 30 IKEARM Cc1ccc2oc(-c3cc(N=Cc4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3[O-])nc2c1 ZINC000252608116 569195284 /nfs/dbraw/zinc/19/52/84/569195284.db2.gz HGQFLTGOXZHPIC-UHFFFAOYSA-N -1 0 439.427 6.428 50 30 IKEARM Cc1ccc2oc(-c3cccc(N=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3C)nc2c1 ZINC000252610345 569195498 /nfs/dbraw/zinc/19/54/98/569195498.db2.gz IATNGOIMCLGWNA-UHFFFAOYSA-N -1 0 432.392 5.384 50 30 IKEARM O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000252622808 569202058 /nfs/dbraw/zinc/20/20/58/569202058.db2.gz ODDILOYPALKKQE-UHFFFAOYSA-N -1 0 444.494 5.137 50 30 IKEARM Oc1c(C=Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cccc1-c1ccccc1 ZINC000252627770 569203564 /nfs/dbraw/zinc/20/35/64/569203564.db2.gz SBDJNFFPSQJTCJ-UHFFFAOYSA-N -1 0 440.502 7.771 50 30 IKEARM O=[N+]([O-])c1cc(Cl)cc(C=Nc2ccc3oc(-c4ccc(F)cc4F)nc3c2)c1[O-] ZINC000252628741 569203760 /nfs/dbraw/zinc/20/37/60/569203760.db2.gz SWRWOJLWODZCJT-UHFFFAOYSA-N -1 0 429.766 5.791 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000252636538 569208019 /nfs/dbraw/zinc/20/80/19/569208019.db2.gz XJSRPZJVDRIRBZ-UHFFFAOYSA-N -1 0 430.320 5.308 50 30 IKEARM COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000252637111 569208228 /nfs/dbraw/zinc/20/82/28/569208228.db2.gz XPAPGBPONYQLKQ-UHFFFAOYSA-N -1 0 437.839 5.830 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1[O-] ZINC000252642734 569209447 /nfs/dbraw/zinc/20/94/47/569209447.db2.gz ZPBDKTMLFSLHGD-UHFFFAOYSA-N -1 0 439.855 5.355 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1[O-] ZINC000027472127 569213989 /nfs/dbraw/zinc/21/39/89/569213989.db2.gz PHUWLDGKBMQGNV-BRJLIKDPSA-N -1 0 431.448 5.793 50 30 IKEARM CC(C)(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000027500980 569216569 /nfs/dbraw/zinc/21/65/69/569216569.db2.gz OWBIHUBDOLVPEQ-VULFUBBASA-N -1 0 438.911 6.298 50 30 IKEARM CCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c([O-])c2ccccc21 ZINC000002291848 569268014 /nfs/dbraw/zinc/26/80/14/569268014.db2.gz DFZUYGACPJKFHA-UHFFFAOYSA-N -1 0 447.362 6.237 50 30 IKEARM CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1 ZINC000070665915 569315216 /nfs/dbraw/zinc/31/52/16/569315216.db2.gz SFRQXDVWVNVHCW-FTJBHMTQSA-N -1 0 447.660 6.551 50 30 biogenic IKEARM O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)cc1Cl)c1ccccc1 ZINC000015161975 569387968 /nfs/dbraw/zinc/38/79/68/569387968.db2.gz XWQPFURNIVGXNP-FOKLQQMPSA-N -1 0 430.247 5.610 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000003191515 569441479 /nfs/dbraw/zinc/44/14/79/569441479.db2.gz LVSWJRWZRNDTGD-BHGWPJFGSA-N -1 0 437.839 5.830 50 30 IKEARM O=C([O-])c1ccccc1NN=Cc1ccccc1OCc1ccc(Br)cc1 ZINC000004084731 569458792 /nfs/dbraw/zinc/45/87/92/569458792.db2.gz UTHZSAPTYAGCAN-YDZHTSKRSA-N -1 0 425.282 5.172 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000008740358 569472760 /nfs/dbraw/zinc/47/27/60/569472760.db2.gz LFIXSWXSSDUEAX-LJQANCHMSA-N -1 0 434.473 5.136 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000008740995 569472975 /nfs/dbraw/zinc/47/29/75/569472975.db2.gz KVZNFTVLSSYOJF-FQEVSTJZSA-N -1 0 448.475 5.374 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccco3)sc2c1 ZINC000008744190 569473052 /nfs/dbraw/zinc/47/30/52/569473052.db2.gz HQBSUXMKMRRYCF-GOSISDBHSA-N -1 0 436.514 5.296 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008771630 569475232 /nfs/dbraw/zinc/47/52/32/569475232.db2.gz DRUSWDWYHSPSDA-SFHVURJKSA-N -1 0 429.259 5.073 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)sc1C ZINC000008817344 569476857 /nfs/dbraw/zinc/47/68/57/569476857.db2.gz UMCKCXRFQIFVNZ-GOSISDBHSA-N -1 0 442.899 5.335 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)o1 ZINC000008836262 569477995 /nfs/dbraw/zinc/47/79/95/569477995.db2.gz MBAWOVYVMBPVCE-LJQANCHMSA-N -1 0 434.448 5.120 50 30 IKEARM Cc1ccc(CN2c3ccccc3C(=N[N-]c3oc(-c4ccc(C)cc4)nc3C#N)C2=O)cc1 ZINC000008836562 569478106 /nfs/dbraw/zinc/47/81/06/569478106.db2.gz QIWVQGIKMNMIQK-KRUMMXJUSA-N -1 0 447.498 5.193 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000008837564 569478244 /nfs/dbraw/zinc/47/82/44/569478244.db2.gz VXBSRSYNUKZIOX-FQEVSTJZSA-N -1 0 448.475 5.428 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009008482 569496247 /nfs/dbraw/zinc/49/62/47/569496247.db2.gz YURCHJWWJHELMJ-FQEVSTJZSA-N -1 0 448.475 5.428 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009018955 569496840 /nfs/dbraw/zinc/49/68/40/569496840.db2.gz FMELKJBETFZWAA-FQEVSTJZSA-N -1 0 425.818 5.401 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 ZINC000009144563 569507297 /nfs/dbraw/zinc/50/72/97/569507297.db2.gz OTONKSDNNKIJLV-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000009184904 569510000 /nfs/dbraw/zinc/51/00/00/569510000.db2.gz KWIUMPRZTZTLAA-FQEVSTJZSA-N -1 0 446.484 5.071 50 30 IKEARM CC(C)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000009210194 569511595 /nfs/dbraw/zinc/51/15/95/569511595.db2.gz GGPQGDDEVVCVMA-WBYAUDGUSA-N -1 0 446.528 5.905 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1 ZINC000009254098 569516325 /nfs/dbraw/zinc/51/63/25/569516325.db2.gz IUSIAUWTNWZJGK-GFCCVEGCSA-N -1 0 435.288 5.052 50 30 IKEARM CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009272479 569517933 /nfs/dbraw/zinc/51/79/33/569517933.db2.gz HJFUXBSXJKJLGI-JOCHJYFZSA-N -1 0 446.890 5.081 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000009280212 569518549 /nfs/dbraw/zinc/51/85/49/569518549.db2.gz MGNDMWQWNBDPQE-SFHVURJKSA-N -1 0 442.899 5.335 50 30 IKEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1cccc2ccccc21 ZINC000009291115 569519803 /nfs/dbraw/zinc/51/98/03/569519803.db2.gz INHHVNGCVJVUJQ-JVWAILMASA-N -1 0 426.472 5.572 50 30 IKEARM Fc1cccc(COc2ccc(C=Nn3c(=S)[n-]nc3-c3ccccc3)cc2Cl)c1 ZINC000009296299 569520454 /nfs/dbraw/zinc/52/04/54/569520454.db2.gz ARDNWIDXOGVJHG-DHRITJCHSA-N -1 0 438.915 5.861 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1 ZINC000009359939 569525780 /nfs/dbraw/zinc/52/57/80/569525780.db2.gz IXRMAEKRFREINH-HXUWFJFHSA-N -1 0 448.475 5.374 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009370684 569526780 /nfs/dbraw/zinc/52/67/80/569526780.db2.gz XIZYHBSYRMMUKS-MRXNPFEDSA-N -1 0 431.300 5.233 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000009374697 569527068 /nfs/dbraw/zinc/52/70/68/569527068.db2.gz MYLZHQLBGNDDDQ-FQEVSTJZSA-N -1 0 441.380 5.627 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009373997 569527100 /nfs/dbraw/zinc/52/71/00/569527100.db2.gz UXTPZGVLHFSGCQ-HXUWFJFHSA-N -1 0 442.273 5.915 50 30 IKEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccccc1F ZINC000009427896 569533397 /nfs/dbraw/zinc/53/33/97/569533397.db2.gz IHLSDFZTIWZIRW-GXDHUFHOSA-N -1 0 428.459 6.168 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000009461675 569537057 /nfs/dbraw/zinc/53/70/57/569537057.db2.gz ISLGWEDFAXFHSJ-IBGZPJMESA-N -1 0 443.286 5.381 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763882 569566710 /nfs/dbraw/zinc/56/67/10/569566710.db2.gz JYBMJHLXAWDXDQ-INIZCTEOSA-N -1 0 431.300 5.233 50 30 IKEARM CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)[O-] ZINC000101016537 569588150 /nfs/dbraw/zinc/58/81/50/569588150.db2.gz CPDMSWQWHGXJBW-HSZRJFAPSA-N -1 0 448.710 7.238 50 30 IKEARM O=[P@]([O-])(Oc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000009183437 518203165 /nfs/dbraw/zinc/20/31/65/518203165.db2.gz ZUJLZYZTJCSSET-ZDUSSCGKSA-N -1 0 432.228 5.757 50 30 IKEARM C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[C@H]2CC[C@@H](O)CC2)CC1 ZINC000252462822 518550458 /nfs/dbraw/zinc/55/04/58/518550458.db2.gz WPMJNLCLKAKMLA-UGLKCIBTSA-N -1 0 445.625 5.307 50 30 IKEARM CCCCCCCCC/C=C\C[C@H](CC(=O)Nc1ccc(Br)cc1)C(=O)[O-] ZINC000100166484 519976063 /nfs/dbraw/zinc/97/60/63/519976063.db2.gz MQNHEGLHWZYQRP-RXQFDZFGSA-N -1 0 438.406 6.566 50 30 IKEARM CCCCCCCCCC(=O)N[C@H](Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950883 519977818 /nfs/dbraw/zinc/97/78/18/519977818.db2.gz TZWLHSBOEIHZSZ-SFHVURJKSA-N -1 0 437.795 5.750 50 30 IKEARM CCCCCCCCCCCCCCCCOc1cc(C)c(S(=O)(=O)[O-])c(C)c1 ZINC000082003319 520001552 /nfs/dbraw/zinc/00/15/52/520001552.db2.gz HDYVMDKQADXKDL-UHFFFAOYSA-N -1 0 426.663 7.410 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000100852785 520044077 /nfs/dbraw/zinc/04/40/77/520044077.db2.gz HYOUVEWJVPDQFE-RMWKRFJVSA-N -1 0 449.638 5.736 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1 ZINC000100856081 520044204 /nfs/dbraw/zinc/04/42/04/520044204.db2.gz UJTFFZSBTHJEGC-UFSZVFTQSA-N -1 0 435.611 5.490 50 30 IKEARM CCCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c([O-])c2ccccc21 ZINC000100658325 520069947 /nfs/dbraw/zinc/06/99/47/520069947.db2.gz PXFDZMVFZHPIFH-UHFFFAOYSA-N -1 0 447.362 6.237 50 30 IKEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000101441874 520895143 /nfs/dbraw/zinc/89/51/43/520895143.db2.gz WBNPBXALIXYIRU-POVUZCFVSA-N -1 0 427.424 5.201 50 30 IKEARM CCOC(=O)c1ccc(NC2CCCCC2)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000012369417 521519876 /nfs/dbraw/zinc/51/98/76/521519876.db2.gz CCCYAYGIFRBNRO-DHRITJCHSA-N -1 0 435.351 6.371 50 30 IKEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000002357888 522001634 /nfs/dbraw/zinc/00/16/34/522001634.db2.gz KPZGAVGMRRUEKF-MFKUBSTISA-N -1 0 430.533 5.386 50 30 IKEARM COc1cc(C(=O)/C=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)ccc1OCC(=O)[O-] ZINC000012926622 522049758 /nfs/dbraw/zinc/04/97/58/522049758.db2.gz OGMYOIRMTYFXIK-QPJJXVBHSA-N -1 0 447.270 5.622 50 30 IKEARM CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000009089786 522125425 /nfs/dbraw/zinc/12/54/25/522125425.db2.gz DXLZMYFMUFHSPF-PCLIKHOPSA-N -1 0 429.549 5.135 50 30 IKEARM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3c3cccnc3)C2=O)cc1 ZINC000020762850 523422431 /nfs/dbraw/zinc/42/24/31/523422431.db2.gz NSPKOYAWBNWQTQ-GEGYVFIFSA-N -1 0 442.515 5.139 50 30 biogenic IKEARM COc1ccc(Cl)cc1/C([O-])=N/c1c(=O)oc2ccccc2c1NC1CCCCC1 ZINC000020853732 524193682 /nfs/dbraw/zinc/19/36/82/524193682.db2.gz BBYQGLKUEMCMLW-UHFFFAOYSA-N -1 0 426.900 5.836 50 30 IKEARM C[C@@H]1CCc2[nH]c3ccc(C([O-])=C(C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133648 524718953 /nfs/dbraw/zinc/71/89/53/524718953.db2.gz XNCFSDXCKWWEHX-JLTOFOAXSA-N -1 0 445.975 6.560 50 30 IKEARM Cc1ccccc1/N=C1\S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)N1c1ccccc1C ZINC000015018336 525042501 /nfs/dbraw/zinc/04/25/01/525042501.db2.gz RIEYRCAHBYQSFJ-GZAOZUBMSA-N -1 0 428.513 5.810 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000013552106 525048355 /nfs/dbraw/zinc/04/83/55/525048355.db2.gz FFBZHSIFRFVTDC-FQEVSTJZSA-N -1 0 434.835 5.166 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000013552108 525048498 /nfs/dbraw/zinc/04/84/98/525048498.db2.gz FFBZHSIFRFVTDC-HXUWFJFHSA-N -1 0 434.835 5.166 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000002247309 526321928 /nfs/dbraw/zinc/32/19/28/526321928.db2.gz IDBYMUZMQMDUCU-CIAFOILYSA-N -1 0 438.163 5.658 50 30 IKEARM N#CC(=C([O-])c1ccc(COc2ccc(Br)cc2)o1)c1nc2ccccc2o1 ZINC000040156544 526507946 /nfs/dbraw/zinc/50/79/46/526507946.db2.gz NQTJRQQFTORRLY-MRXNPFEDSA-N -1 0 437.249 5.252 50 30 IKEARM O=C(/C=C1/SC(=S)N(c2cc(Cl)c([O-])c(Cl)c2)C1=O)c1c[nH]c2ccccc21 ZINC000077024397 527651353 /nfs/dbraw/zinc/65/13/53/527651353.db2.gz BZAYSCKSFKQMMO-FRKPEAEDSA-N -1 0 449.340 5.312 50 30 IKEARM O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)N1CCc2ccccc21 ZINC000000672142 555531863 /nfs/dbraw/zinc/53/18/63/555531863.db2.gz WKILLFFPZWWTBN-ZMOGYAJESA-N -1 0 447.343 5.201 50 30 IKEARM CC(=O)c1ccc(Cl)c(N=Cc2cc(Br)cc(Br)c2[O-])c1 ZINC000001046744 555611214 /nfs/dbraw/zinc/61/12/14/555611214.db2.gz RJPKSLSMUNOOIQ-FBCYGCLPSA-N -1 0 431.511 5.524 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1[O-] ZINC000001048216 555611802 /nfs/dbraw/zinc/61/18/02/555611802.db2.gz UVEOMKIPWQWVJG-UHFFFAOYSA-N -1 0 435.347 6.099 50 30 IKEARM O=C([O-])c1ccc(COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000001115530 555634254 /nfs/dbraw/zinc/63/42/54/555634254.db2.gz RYSXQPNCTYKMKB-UHFFFAOYSA-N -1 0 444.483 5.092 50 30 IKEARM Cc1cc2nc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Cl)c4[O-])c3)oc2c(C)c1 ZINC000001884430 555722261 /nfs/dbraw/zinc/72/22/61/555722261.db2.gz YPPRBAZKCCDRNP-KBKYJPHKSA-N -1 0 425.315 7.183 50 30 IKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c(C)c1 ZINC000002053079 555729538 /nfs/dbraw/zinc/72/95/38/555729538.db2.gz RMFGNKVKJRYHBB-FOKLQQMPSA-N -1 0 432.392 5.384 50 30 IKEARM CCc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5)ccc4O)ccc3[O-])nc2c1 ZINC000002056874 555730891 /nfs/dbraw/zinc/73/08/91/555730891.db2.gz IERBRKBZSYRANR-UXHLAJHPSA-N -1 0 448.522 6.810 50 30 IKEARM O=C(NC([N-]c1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000002311338 555767686 /nfs/dbraw/zinc/76/76/86/555767686.db2.gz QVQVRGQAZKPHMQ-UHFFFAOYSA-N -1 0 430.270 5.368 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000002590478 555789252 /nfs/dbraw/zinc/78/92/52/555789252.db2.gz BIQMPKOUVFGZMK-OGLMXYFKSA-N -1 0 436.584 7.094 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)cc1 ZINC000002706393 555800761 /nfs/dbraw/zinc/80/07/61/555800761.db2.gz OTKTUPFXIZPPHC-SSDVNMTOSA-N -1 0 433.350 5.689 50 30 IKEARM COc1ccc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)c([O-])c2)cc1Br ZINC000003099174 555886635 /nfs/dbraw/zinc/88/66/35/555886635.db2.gz DBARJHAKCVNJDG-WYMPLXKRSA-N -1 0 437.293 6.031 50 30 IKEARM Cc1ccc2oc(-c3ccc(/N=C/c4ccc(-c5ccc(Cl)cc5)o4)cc3[O-])nc2c1 ZINC000003657365 555944454 /nfs/dbraw/zinc/94/44/54/555944454.db2.gz VBLWHEDDRZEVTC-MZJWZYIUSA-N -1 0 428.875 7.173 50 30 IKEARM Cc1cccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc21 ZINC000003656936 555944513 /nfs/dbraw/zinc/94/45/13/555944513.db2.gz KTEPMFGMBKMTSY-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2c(c1)oc1ccccc12 ZINC000002771246 556140173 /nfs/dbraw/zinc/14/01/73/556140173.db2.gz XGKWEWUSJCSWDJ-LSHDLFTRSA-N -1 0 445.110 6.567 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3Cl)c2)c1[O-] ZINC000008386652 556162161 /nfs/dbraw/zinc/16/21/61/556162161.db2.gz ZPBDKTMLFSLHGD-ZMOGYAJESA-N -1 0 439.855 5.355 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000008426830 556169325 /nfs/dbraw/zinc/16/93/25/556169325.db2.gz VMRBXAQNCGPVSW-KXEZBXAJSA-N -1 0 432.147 6.410 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000008434868 556173084 /nfs/dbraw/zinc/17/30/84/556173084.db2.gz LOSZFWOHDLPJAT-DHRITJCHSA-N -1 0 436.302 5.664 50 30 IKEARM CCCCCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(CCCC)c1=O ZINC000008435511 556173324 /nfs/dbraw/zinc/17/33/24/556173324.db2.gz OYGJPAQXNHSDNJ-UHFFFAOYSA-N -1 0 428.617 6.158 50 30 IKEARM Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000003066546 556187257 /nfs/dbraw/zinc/18/72/57/556187257.db2.gz KLABRGBVFCEJIU-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000008855104 556227436 /nfs/dbraw/zinc/22/74/36/556227436.db2.gz ZPHDEPJPUHFYBR-AREMUKBSSA-N -1 0 427.500 5.613 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009065412 556244451 /nfs/dbraw/zinc/24/44/51/556244451.db2.gz WYCYFJNWELPIOU-IBGZPJMESA-N -1 0 425.271 5.171 50 30 IKEARM COc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000009088339 556245877 /nfs/dbraw/zinc/24/58/77/556245877.db2.gz RAQNKTRVSRNPRB-WSDLNYQXSA-N -1 0 439.338 5.414 50 30 IKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000009108787 556247031 /nfs/dbraw/zinc/24/70/31/556247031.db2.gz YKCJJFBVHVCRLP-UFWORHAWSA-N -1 0 428.142 5.559 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)sc1C ZINC000009184905 556250584 /nfs/dbraw/zinc/25/05/84/556250584.db2.gz HFIPUAZTFXUPLH-GOSISDBHSA-N -1 0 442.899 5.335 50 30 IKEARM Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000009482751 556294251 /nfs/dbraw/zinc/29/42/51/556294251.db2.gz UWCGSSAXVGVYTG-RUZDIDTESA-N -1 0 432.520 5.003 50 30 IKEARM Cc1c(/N=C/c2cc(Br)cc(Cl)c2[O-])cccc1-c1nc2ncccc2o1 ZINC000009678927 556305825 /nfs/dbraw/zinc/30/58/25/556305825.db2.gz TYAGBEZJFVMDON-YSURURNPSA-N -1 0 442.700 6.070 50 30 IKEARM O=c1c(N=Nc2ccc(F)cc2)c(CSc2ccc(Cl)cc2)[n-]n1-c1ccccc1 ZINC000013774835 556306794 /nfs/dbraw/zinc/30/67/94/556306794.db2.gz RASDSUHAVXAZJW-QLYXXIJNSA-N -1 0 438.915 5.442 50 30 IKEARM O=C1/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000013880825 556325927 /nfs/dbraw/zinc/32/59/27/556325927.db2.gz VPMSMQTXADUFCU-VJNSTGJUSA-N -1 0 445.327 6.096 50 30 IKEARM Cc1ccccc1/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2[O-])C(=O)N1c1ccccc1C ZINC000015018379 556487113 /nfs/dbraw/zinc/48/71/13/556487113.db2.gz CMLRLSCKBXPNQA-TUIQHYKLSA-N -1 0 445.500 5.726 50 30 IKEARM O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)cc1Cl ZINC000015231477 556512949 /nfs/dbraw/zinc/51/29/49/556512949.db2.gz DWEPIGOXVJDYFM-VCHYOVAHSA-N -1 0 442.855 5.329 50 30 IKEARM Cc1cccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])c3)nc21 ZINC000003083461 556518589 /nfs/dbraw/zinc/51/85/89/556518589.db2.gz HAAONXSJJZKXMI-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM Cc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c(O)c(Br)c1C ZINC000003092452 556520063 /nfs/dbraw/zinc/52/00/63/556520063.db2.gz WGIFIIJBOBXXLL-BHGWPJFGSA-N -1 0 437.293 6.036 50 30 IKEARM O=C([O-])c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 ZINC000003095174 556520456 /nfs/dbraw/zinc/52/04/56/556520456.db2.gz FAYBYFYFPYYQBO-DHRITJCHSA-N -1 0 435.888 6.223 50 30 IKEARM Cc1cc(O)c(C(C)C)cc1/C(c1ccccc1C(=O)[O-])=C1\C=C(C(C)C)C(=O)C=C1C ZINC000032609449 556542578 /nfs/dbraw/zinc/54/25/78/556542578.db2.gz DYKVXNALUDOXCR-SOYKGTTHSA-N -1 0 430.544 6.436 50 30 IKEARM Cc1cccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[n-]2)c1C ZINC000011903215 556670027 /nfs/dbraw/zinc/67/00/27/556670027.db2.gz XXZQYTXVKOMWTM-UHFFFAOYSA-N -1 0 446.576 5.366 50 30 IKEARM O=C(CC/C(C/C(=N\[O-])c1ccc(F)cc1)=N\O)N(Cc1ccccc1)Cc1ccccc1 ZINC000017195498 556672659 /nfs/dbraw/zinc/67/26/59/556672659.db2.gz NWEHDIQJVKGIOJ-NLLYGJECSA-N -1 0 447.510 5.234 50 30 IKEARM Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000011999931 556679886 /nfs/dbraw/zinc/67/98/86/556679886.db2.gz CGHBHSAZGGPRKE-UHFFFAOYSA-N -1 0 445.331 5.067 50 30 IKEARM O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Cl)cc(Br)c1[O-] ZINC000033909248 556723434 /nfs/dbraw/zinc/72/34/34/556723434.db2.gz ANCLOAMUTAUGAT-AWNIVKPZSA-N -1 0 444.137 5.353 50 30 IKEARM CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000097944894 556823142 /nfs/dbraw/zinc/82/31/42/556823142.db2.gz AEJZAJVMVNMUQD-UHFFFAOYSA-N -1 0 435.590 5.643 50 30 IKEARM COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000019848357 556930124 /nfs/dbraw/zinc/93/01/24/556930124.db2.gz BDXYIDKTYMVVNB-JOCHJYFZSA-N -1 0 437.496 5.148 50 30 IKEARM FC(F)(F)c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000019861037 556933687 /nfs/dbraw/zinc/93/36/87/556933687.db2.gz XMMPXRIMBQRBKY-ZVBGSRNCSA-N -1 0 427.249 5.271 50 30 IKEARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000097969686 556989265 /nfs/dbraw/zinc/98/92/65/556989265.db2.gz FWMNUXWEMLYVRS-JAMLUQCHSA-N -1 0 448.548 5.385 50 30 IKEARM CCCCCCCCCCCCCCCC(=O)Nc1cc2c(C)cc(=O)oc2cc1[O-] ZINC000100023727 557189220 /nfs/dbraw/zinc/18/92/20/557189220.db2.gz FRYZAPGXJAWDCH-UHFFFAOYSA-N -1 0 429.601 7.227 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000100852783 557192774 /nfs/dbraw/zinc/19/27/74/557192774.db2.gz HYOUVEWJVPDQFE-YKRMCXMESA-N -1 0 449.638 5.736 50 30 IKEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062656 557219046 /nfs/dbraw/zinc/21/90/46/557219046.db2.gz AQIAOSBTZOGYBE-NHFXJNLRSA-N -1 0 434.289 5.075 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000100006031 557236982 /nfs/dbraw/zinc/23/69/82/557236982.db2.gz WIIHABIHGUOPRE-IMRQLAEWSA-N -1 0 443.454 5.328 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1[O-] ZINC000100299485 557257130 /nfs/dbraw/zinc/25/71/30/557257130.db2.gz OPJAXOFGWGCBMU-DHRITJCHSA-N -1 0 445.431 5.367 50 30 IKEARM Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1 ZINC000100543941 557263983 /nfs/dbraw/zinc/26/39/83/557263983.db2.gz RVFSYHROSLFGEO-WEMUOSSPSA-N -1 0 437.528 5.338 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000101124584 557283482 /nfs/dbraw/zinc/28/34/82/557283482.db2.gz HYOUVEWJVPDQFE-ZAQQZEBGSA-N -1 0 449.638 5.736 50 30 IKEARM O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000101477640 557287772 /nfs/dbraw/zinc/28/77/72/557287772.db2.gz ODDILOYPALKKQE-URGPHPNLSA-N -1 0 444.494 5.137 50 30 IKEARM CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000102053896 557309564 /nfs/dbraw/zinc/30/95/64/557309564.db2.gz KZTBDEXWLWZZES-UHFFFAOYSA-N -1 0 434.621 7.292 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102506620 557339841 /nfs/dbraw/zinc/33/98/41/557339841.db2.gz ZAYNSVPITQDRCW-NHFXJNLRSA-N -1 0 448.450 5.201 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102528539 557354126 /nfs/dbraw/zinc/35/41/26/557354126.db2.gz ZWAAUTXRPQCQGQ-WOOAAIBNSA-N -1 0 425.271 5.015 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102568234 557354290 /nfs/dbraw/zinc/35/42/90/557354290.db2.gz BAABDVIXYBAOLD-YDJIHCHBSA-N -1 0 425.818 5.245 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102568242 557354439 /nfs/dbraw/zinc/35/44/39/557354439.db2.gz BAABDVIXYBAOLD-NHFXJNLRSA-N -1 0 425.818 5.245 50 30 IKEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102590018 557356656 /nfs/dbraw/zinc/35/66/56/557356656.db2.gz ABRYUGDREVOOIP-WOOAAIBNSA-N -1 0 428.271 5.208 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102625862 557360236 /nfs/dbraw/zinc/36/02/36/557360236.db2.gz CDPGZSMPWXGRIE-NHFXJNLRSA-N -1 0 442.273 5.759 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102609361 557360552 /nfs/dbraw/zinc/36/05/52/557360552.db2.gz NBJGHJSMIDKCJL-NHFXJNLRSA-N -1 0 441.380 5.471 50 30 IKEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734622 557372460 /nfs/dbraw/zinc/37/24/60/557372460.db2.gz IJKRRXXQVUBBKI-ZHHPLPSFSA-N -1 0 446.503 5.050 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccs3)sc2c1 ZINC000102803347 557385700 /nfs/dbraw/zinc/38/57/00/557385700.db2.gz SMGNDBIWXRKMJC-GHNGSUTGSA-N -1 0 436.514 5.140 50 30 IKEARM [O-]/N=C(\COc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(F)cc1 ZINC000100467702 557404281 /nfs/dbraw/zinc/40/42/81/557404281.db2.gz IGJKRFLPYHIMPY-VFCFBJKWSA-N -1 0 438.808 5.741 50 30 IKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102931608 557412689 /nfs/dbraw/zinc/41/26/89/557412689.db2.gz NQOFYLJEKKBTTK-UHFFFAOYSA-N -1 0 434.580 6.327 50 30 IKEARM CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(Cl)c([O-])c(Cl)c3)C2=N)S1 ZINC000103680320 557440108 /nfs/dbraw/zinc/44/01/08/557440108.db2.gz VQEACJSJGZUGLJ-SWGFWHAOSA-N -1 0 439.368 5.679 50 30 IKEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000104134871 557450979 /nfs/dbraw/zinc/45/09/79/557450979.db2.gz HIBCPDDLSNBMJZ-MRJHHRETSA-N -1 0 437.854 5.114 50 30 IKEARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000104274581 557453868 /nfs/dbraw/zinc/45/38/68/557453868.db2.gz ZYYBQHCYIVTKJW-BHGWPJFGSA-N -1 0 432.427 5.356 50 30 IKEARM N#Cc1c(SCc2ccc(C(=O)[O-])cc2)nc(Cc2ccccc2)cc1C(F)(F)F ZINC000008451277 562949494 /nfs/dbraw/zinc/94/94/94/562949494.db2.gz VBAPQLRJWGBFHA-UHFFFAOYSA-N -1 0 428.435 5.553 50 30 IKEARM COc1cccc(/N=C/c2c([O-])c(C(=O)Nc3ccccc3OC)cc3ccccc32)c1 ZINC000001187437 568736218 /nfs/dbraw/zinc/73/62/18/568736218.db2.gz HAGWDUMLYVSLAY-JVWAILMASA-N -1 0 426.472 5.566 50 30 IKEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000001916059 568742201 /nfs/dbraw/zinc/74/22/01/568742201.db2.gz OKTNFXGVFPUKKN-BRJLIKDPSA-N -1 0 428.439 5.200 50 30 IKEARM N#C[C@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1Cl ZINC000003447676 568749702 /nfs/dbraw/zinc/74/97/02/568749702.db2.gz SHPFHBBTSCCCJQ-OAHLLOKOSA-N -1 0 436.842 5.214 50 30 IKEARM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000006239978 568880743 /nfs/dbraw/zinc/88/07/43/568880743.db2.gz GNKVJRZBFROKGL-NRFANRHFSA-N -1 0 437.854 5.271 50 30 IKEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000006283058 568881985 /nfs/dbraw/zinc/88/19/85/568881985.db2.gz VFYROTRSQQWLQJ-NRFANRHFSA-N -1 0 437.854 5.271 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000001862792 568916979 /nfs/dbraw/zinc/91/69/79/568916979.db2.gz RTKIPTOFFIZMLM-YSURURNPSA-N -1 0 447.682 6.178 50 30 IKEARM COc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000001915915 568922466 /nfs/dbraw/zinc/92/24/66/568922466.db2.gz ZQYVCTIXHAAALE-QPJQQBGISA-N -1 0 443.743 5.371 50 30 IKEARM Cc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000001922775 568923269 /nfs/dbraw/zinc/92/32/69/568923269.db2.gz LRYNJNCZFJUICH-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM N#Cc1c(/N=C/c2cc(Br)cc(Br)c2[O-])sc2c1CCCC2 ZINC000001955825 568923790 /nfs/dbraw/zinc/92/37/90/568923790.db2.gz REOIEMWVTYTIGF-DNTJNYDQSA-N -1 0 440.160 5.480 50 30 IKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](c2ccccc2)C3)[C@@H](C(=O)[O-])C1 ZINC000017099069 569173323 /nfs/dbraw/zinc/17/33/23/569173323.db2.gz BDGUZVIBYQBJJB-HOJAQTOUSA-N -1 0 434.561 5.278 50 30 IKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@H](c2ccccc2)C3)[C@@H](C(=O)[O-])C1 ZINC000017099067 569173931 /nfs/dbraw/zinc/17/39/31/569173931.db2.gz BDGUZVIBYQBJJB-IHPCNDPISA-N -1 0 434.561 5.278 50 30 IKEARM O=S(=O)(c1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1)N1CCc2ccccc21 ZINC000252462800 569184763 /nfs/dbraw/zinc/18/47/63/569184763.db2.gz WKILLFFPZWWTBN-UHFFFAOYSA-N -1 0 447.343 5.201 50 30 IKEARM Cc1ccc2c(c1)c1c3n2CCN(CC(=N[O-])c2ccc(Br)cc2)[C@H]3CCC1 ZINC000252600905 569193851 /nfs/dbraw/zinc/19/38/51/569193851.db2.gz DVMIVQQSTIZTJJ-QFIPXVFZSA-N -1 0 438.369 5.284 50 30 IKEARM CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000252602200 569193887 /nfs/dbraw/zinc/19/38/87/569193887.db2.gz FGIRRACNEFJGLH-NGZUUMTHSA-N -1 0 432.501 5.171 50 30 IKEARM CCOc1ccc2ccccc2c1/C=C1/SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000252602203 569193904 /nfs/dbraw/zinc/19/39/04/569193904.db2.gz FGIRRACNEFJGLH-ZOQGDPGVSA-N -1 0 432.501 5.171 50 30 IKEARM CC(C)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=Nc1ccccc1 ZINC000252605153 569194302 /nfs/dbraw/zinc/19/43/02/569194302.db2.gz GGPQGDDEVVCVMA-OTGOLFGCSA-N -1 0 446.528 5.905 50 30 IKEARM O=C([O-])CSC1=NC(=Nc2cccc(Cl)c2)C2(CCCCC2)N1c1ccccc1 ZINC000252609295 569195370 /nfs/dbraw/zinc/19/53/70/569195370.db2.gz HQVFQXPJCCONTP-UHFFFAOYSA-N -1 0 427.957 5.767 50 30 IKEARM O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1 ZINC000002213694 569202126 /nfs/dbraw/zinc/20/21/26/569202126.db2.gz YUGDJXPDQBBXSE-ZDLGFXPLSA-N -1 0 427.275 5.737 50 30 IKEARM CCCCCCn1c2ccccc2nc1N=Cc1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000252625138 569203062 /nfs/dbraw/zinc/20/30/62/569203062.db2.gz QEDLGKNJIKHLDF-UHFFFAOYSA-N -1 0 445.317 5.744 50 30 IKEARM CCOc1ccc(-c2nc3cc(N=Cc4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000252625326 569203207 /nfs/dbraw/zinc/20/32/07/569203207.db2.gz QHMYRXWTUPGOHW-UHFFFAOYSA-N -1 0 437.839 5.911 50 30 IKEARM CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000003101088 569213087 /nfs/dbraw/zinc/21/30/87/569213087.db2.gz BIODGGVIZVAHBJ-LGJNPRDNSA-N -1 0 449.894 6.810 50 30 IKEARM Cc1cc2nc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])c3)oc2cc1C ZINC000003114214 569213293 /nfs/dbraw/zinc/21/32/93/569213293.db2.gz SDBGMIZVNZUQLV-KBKYJPHKSA-N -1 0 449.894 6.746 50 30 IKEARM CC12CC3(C)CC(C)(C1)CC(C/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])(C2)C3 ZINC000027468990 569215348 /nfs/dbraw/zinc/21/53/48/569215348.db2.gz ZJICJIYEAGKKDW-TXNBCWFRSA-N -1 0 435.362 5.869 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000027496536 569215810 /nfs/dbraw/zinc/21/58/10/569215810.db2.gz WUAQNZIWXGTJGU-WYMPLXKRSA-N -1 0 437.839 5.445 50 30 IKEARM COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1Cl ZINC000027500918 569216601 /nfs/dbraw/zinc/21/66/01/569216601.db2.gz AUGRLQYLSLMLAH-WYMPLXKRSA-N -1 0 431.275 5.957 50 30 IKEARM Cc1c(Cl)cccc1NN=Cc1ccc(-c2ccc(Br)cc2C(=O)[O-])o1 ZINC000252427926 569271323 /nfs/dbraw/zinc/27/13/23/569271323.db2.gz KOBHLGOVELPZLX-UHFFFAOYSA-N -1 0 433.689 5.815 50 30 IKEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2ccc(Br)cc2)cc1 ZINC000254907328 569274036 /nfs/dbraw/zinc/27/40/36/569274036.db2.gz XWCSFRGVLNKEAW-UHFFFAOYSA-N -1 0 429.339 5.309 50 30 IKEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@@H]4CC=C(CCC=C(C)C)C[C@H]4C)c3=O)c2c1 ZINC000253534152 569284023 /nfs/dbraw/zinc/28/40/23/569284023.db2.gz ZTMKRAFIEVYSGH-AEFFLSMTSA-N -1 0 434.540 5.145 50 30 biogenic IKEARM COc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc(Cl)cc2)c1[O-] ZINC000003130101 569440640 /nfs/dbraw/zinc/44/06/40/569440640.db2.gz YINJOIJEGMKFCV-JFLMPSFJSA-N -1 0 430.891 6.210 50 30 IKEARM CCCCCCCCn1cnc2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000003133377 569440710 /nfs/dbraw/zinc/44/07/10/569440710.db2.gz HYZQLVUKFJXZFE-UHFFFAOYSA-N -1 0 443.613 5.823 50 30 IKEARM C[C@@H](Sc1cc(/C=C/c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n21)C(=O)[O-] ZINC000003418728 569450055 /nfs/dbraw/zinc/45/00/55/569450055.db2.gz RXRSUOZBWZZOHT-VIIAAUOXSA-N -1 0 433.920 5.748 50 30 IKEARM Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032114685 569460334 /nfs/dbraw/zinc/46/03/34/569460334.db2.gz MGCITRQBIBVIPF-RPPGKUMJSA-N -1 0 439.298 6.757 50 30 IKEARM O=C(Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1)c1cccc(Cl)c1 ZINC000004181474 569460764 /nfs/dbraw/zinc/46/07/64/569460764.db2.gz PVUHLAWCBYWVKD-FOKLQQMPSA-N -1 0 430.247 5.610 50 30 IKEARM C=CCN(CC=C)Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc21 ZINC000004290104 569461853 /nfs/dbraw/zinc/46/18/53/569461853.db2.gz SLOJDWMEAXNYSG-UHFFFAOYSA-N -1 0 439.511 6.132 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000008740994 569472939 /nfs/dbraw/zinc/47/29/39/569472939.db2.gz KVZNFTVLSSYOJF-HXUWFJFHSA-N -1 0 448.475 5.374 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)o1 ZINC000008836260 569478020 /nfs/dbraw/zinc/47/80/20/569478020.db2.gz MBAWOVYVMBPVCE-IBGZPJMESA-N -1 0 434.448 5.120 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000008974037 569492873 /nfs/dbraw/zinc/49/28/73/569492873.db2.gz VDWMHFYHGMWJQZ-HXUWFJFHSA-N -1 0 448.475 5.428 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000008974038 569492896 /nfs/dbraw/zinc/49/28/96/569492896.db2.gz VDWMHFYHGMWJQZ-FQEVSTJZSA-N -1 0 448.475 5.428 50 30 IKEARM Fc1ccccc1Cn1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c2ccccc21 ZINC000008996075 569495733 /nfs/dbraw/zinc/49/57/33/569495733.db2.gz NOIMLAWFWDPORK-UVHMKAGCSA-N -1 0 435.466 5.094 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000009043059 569497871 /nfs/dbraw/zinc/49/78/71/569497871.db2.gz OKTCCZOTRGHVAI-FQEVSTJZSA-N -1 0 448.450 5.357 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1cccs1 ZINC000009046547 569498367 /nfs/dbraw/zinc/49/83/67/569498367.db2.gz MESAEETYMXDSTI-GOSISDBHSA-N -1 0 436.489 5.280 50 30 IKEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009071249 569500098 /nfs/dbraw/zinc/50/00/98/569500098.db2.gz GSQMNIJJUNRINL-OAQYLSRUSA-N -1 0 448.544 5.250 50 30 IKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009108748 569501861 /nfs/dbraw/zinc/50/18/61/569501861.db2.gz VFHDBDAPZSDXOT-OAQYLSRUSA-N -1 0 448.862 5.340 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)sc1C ZINC000009174674 569509680 /nfs/dbraw/zinc/50/96/80/569509680.db2.gz NSDCRQFEPMSZRH-MRXNPFEDSA-N -1 0 430.938 5.258 50 30 IKEARM Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009178595 569509813 /nfs/dbraw/zinc/50/98/13/569509813.db2.gz PRRJUAPXNLMRCP-IBGZPJMESA-N -1 0 434.448 5.120 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)n1 ZINC000009254097 569516296 /nfs/dbraw/zinc/51/62/96/569516296.db2.gz IUSIAUWTNWZJGK-LBPRGKRZSA-N -1 0 435.288 5.052 50 30 IKEARM O=C([O-])c1ccc(NN=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000009281108 569518558 /nfs/dbraw/zinc/51/85/58/569518558.db2.gz MSWUKLNQDGOVPX-JFLMPSFJSA-N -1 0 430.891 6.216 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)sc1C ZINC000009280209 569518582 /nfs/dbraw/zinc/51/85/82/569518582.db2.gz MGNDMWQWNBDPQE-GOSISDBHSA-N -1 0 442.899 5.335 50 30 IKEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000009319713 569522514 /nfs/dbraw/zinc/52/25/14/569522514.db2.gz FNWNMWZUGOEHMU-PCLIKHOPSA-N -1 0 430.533 5.468 50 30 IKEARM Cc1c(C#N)c2nc(-c3ccccc3)c(C(=O)[O-])c(-c3ccccc3)c2n1-c1ccccc1 ZINC000009335062 569523265 /nfs/dbraw/zinc/52/32/65/569523265.db2.gz PUNOJLKWRWUMMQ-UHFFFAOYSA-N -1 0 429.479 6.238 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccco3)sc2c1 ZINC000009354343 569525045 /nfs/dbraw/zinc/52/50/45/569525045.db2.gz DSGFOHUFBCJRFX-FQEVSTJZSA-N -1 0 448.475 5.374 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009370685 569526811 /nfs/dbraw/zinc/52/68/11/569526811.db2.gz XIZYHBSYRMMUKS-INIZCTEOSA-N -1 0 431.300 5.233 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009373808 569527076 /nfs/dbraw/zinc/52/70/76/569527076.db2.gz OFOKFWYKNUHIHD-FQEVSTJZSA-N -1 0 442.273 5.915 50 30 IKEARM CC(C)(C)c1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc(C(C)(C)C)c1O ZINC000009426242 569533273 /nfs/dbraw/zinc/53/32/73/569533273.db2.gz UPWVVADXUFESIV-FOKLQQMPSA-N -1 0 449.345 6.114 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc32)n1 ZINC000009465022 569537840 /nfs/dbraw/zinc/53/78/40/569537840.db2.gz AIHYJFHSIVRGEY-HXUWFJFHSA-N -1 0 441.512 5.008 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763881 569566716 /nfs/dbraw/zinc/56/67/16/569566716.db2.gz JYBMJHLXAWDXDQ-MRXNPFEDSA-N -1 0 431.300 5.233 50 30 IKEARM CCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)S(=O)(=O)[O-] ZINC000101016542 569588185 /nfs/dbraw/zinc/58/81/85/569588185.db2.gz CPDMSWQWHGXJBW-QHCPKHFHSA-N -1 0 448.710 7.238 50 30 IKEARM C=CCN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(F)ccc21 ZINC000036367340 518849752 /nfs/dbraw/zinc/84/97/52/518849752.db2.gz KALBXNMWYAWPEJ-XMMPIXPASA-N -1 0 448.475 5.063 50 30 IKEARM CCCCCCC(/C=N/n1c([O-])nc2c3cc(F)ccc3[nH]c2c1=O)=C\c1ccccc1 ZINC000008927534 519948825 /nfs/dbraw/zinc/94/88/25/519948825.db2.gz VPINXZQWBLHRBQ-DXSSFCHOSA-N -1 0 432.499 5.610 50 30 IKEARM CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=N)S1 ZINC000008453020 519970669 /nfs/dbraw/zinc/97/06/69/519970669.db2.gz VQEACJSJGZUGLJ-VGYDTZGLSA-N -1 0 439.368 5.679 50 30 IKEARM CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)[O-] ZINC000060258609 519991982 /nfs/dbraw/zinc/99/19/82/519991982.db2.gz KHICUSAUSRBPJT-SFTDATJTSA-N -1 0 428.610 6.196 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1 ZINC000100856078 520043597 /nfs/dbraw/zinc/04/35/97/520043597.db2.gz UJTFFZSBTHJEGC-SWVCQTRFSA-N -1 0 435.611 5.490 50 30 IKEARM CCCCCCCCOc1ccc2cc(C(=O)[O-])ccc2c1I ZINC000002187128 520046314 /nfs/dbraw/zinc/04/63/14/520046314.db2.gz GMTGPRJTEVZMNF-UHFFFAOYSA-N -1 0 426.294 5.882 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000100527870 520899218 /nfs/dbraw/zinc/89/92/18/520899218.db2.gz ZJEHKTWLLIMQRQ-SZXQPVLSSA-N -1 0 445.935 5.807 50 30 IKEARM CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000009013310 522126113 /nfs/dbraw/zinc/12/61/13/522126113.db2.gz WSUOWPUTAGHNMG-PCLIKHOPSA-N -1 0 429.549 5.135 50 30 IKEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000001915752 522127791 /nfs/dbraw/zinc/12/77/91/522127791.db2.gz QIFAYUWFFXCKEL-LSHDLFTRSA-N -1 0 437.352 5.280 50 30 IKEARM COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1[O-] ZINC000013476215 523230115 /nfs/dbraw/zinc/23/01/15/523230115.db2.gz RJMBIMNAZZNGPD-WYMPLXKRSA-N -1 0 433.420 5.185 50 30 IKEARM COc1ccc(/C=C/C(=O)C[C@@H](Nc2ccc(C(=O)[O-])cc2)c2ccc(Cl)cc2)cc1 ZINC000002344539 523384893 /nfs/dbraw/zinc/38/48/93/523384893.db2.gz OOPCCSFNEKSCOU-OQSUYSBVSA-N -1 0 435.907 5.873 50 30 IKEARM COc1ccc(C(=O)/C=C\c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)[O-] ZINC000097996764 523544999 /nfs/dbraw/zinc/54/49/99/523544999.db2.gz DFRCOIFDFIWMRV-LCYFTJDESA-N -1 0 448.540 5.488 50 30 IKEARM CN(/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=S)SCc1c(F)cccc1Cl ZINC000012339983 523769807 /nfs/dbraw/zinc/76/98/07/523769807.db2.gz WRJKTKZWHIXDPU-QPSGOUHRSA-N -1 0 437.776 5.976 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102804626 524059931 /nfs/dbraw/zinc/05/99/31/524059931.db2.gz RBUCHGOSYOAKIV-NHFXJNLRSA-N -1 0 448.475 5.217 50 30 IKEARM C[C@H]1CCc2[nH]c3ccc(C([O-])=C(C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133651 524432929 /nfs/dbraw/zinc/43/29/29/524432929.db2.gz XNCFSDXCKWWEHX-XOBRGWDASA-N -1 0 445.975 6.560 50 30 IKEARM Cc1cccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)c1 ZINC000013573838 524528921 /nfs/dbraw/zinc/52/89/21/524528921.db2.gz RVFSYHROSLFGEO-NFFVHWSESA-N -1 0 437.528 5.338 50 30 IKEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c3=O)c2c1 ZINC000253534155 525485488 /nfs/dbraw/zinc/48/54/88/525485488.db2.gz ZTMKRAFIEVYSGH-SJLPKXTDSA-N -1 0 434.540 5.145 50 30 biogenic IKEARM Cc1ccnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000012634223 525664669 /nfs/dbraw/zinc/66/46/69/525664669.db2.gz ZIVANBKPGUYQHS-FQEVSTJZSA-N -1 0 439.298 5.480 50 30 IKEARM Cc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cc(Cl)cc(Cl)c3[O-])n2)cc1 ZINC000008927092 525713451 /nfs/dbraw/zinc/71/34/51/525713451.db2.gz FKNAOFMSSQOWLQ-MZJWZYIUSA-N -1 0 449.341 6.577 50 30 IKEARM Cc1ccc(-c2noc(C(C#N)=C([O-])c3nc(-c4ccccc4)n4c3CCCCC4)n2)cc1 ZINC000040150551 525886306 /nfs/dbraw/zinc/88/63/06/525886306.db2.gz GJPGIKSTAJPXLO-HXUWFJFHSA-N -1 0 437.503 5.125 50 30 IKEARM S=c1[n-]nc(-c2cccs2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000013658329 526388346 /nfs/dbraw/zinc/38/83/46/526388346.db2.gz RQEAZYGFPYYARZ-CIAFOILYSA-N -1 0 434.575 5.466 50 30 IKEARM Cc1cc(Br)ccc1NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000001041759 555609985 /nfs/dbraw/zinc/60/99/85/555609985.db2.gz BDWKCGPLWRHMIJ-FBCYGCLPSA-N -1 0 433.158 5.090 50 30 IKEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001199635 555678243 /nfs/dbraw/zinc/67/82/43/555678243.db2.gz OORWVNVDYBEJOM-LJQANCHMSA-N -1 0 425.271 5.171 50 30 IKEARM O=C1/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000002084621 555739472 /nfs/dbraw/zinc/73/94/72/555739472.db2.gz RNTWUJDCCSQWMC-TVNBHEQGSA-N -1 0 441.339 6.508 50 30 IKEARM Cc1ccc2oc(-c3ccc(/N=C/c4cc(C)cc(Br)c4O)cc3[O-])nc2c1 ZINC000002186441 555755661 /nfs/dbraw/zinc/75/56/61/555755661.db2.gz AYWLYDJECWPBRF-BHGWPJFGSA-N -1 0 437.293 6.036 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1Br ZINC000002706390 555800805 /nfs/dbraw/zinc/80/08/05/555800805.db2.gz OEPAZHJHUXFALX-WSDLNYQXSA-N -1 0 445.386 5.558 50 30 IKEARM CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000008454166 556184767 /nfs/dbraw/zinc/18/47/67/556184767.db2.gz FGIRRACNEFJGLH-YCBMQGOFSA-N -1 0 432.501 5.171 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000003066593 556187224 /nfs/dbraw/zinc/18/72/24/556187224.db2.gz FLLYMRITOFJGNC-FOKLQQMPSA-N -1 0 443.753 6.835 50 30 IKEARM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-] ZINC000003066629 556187607 /nfs/dbraw/zinc/18/76/07/556187607.db2.gz BKIXRPCZJJTDDV-PGGKNCGUSA-N -1 0 446.221 6.305 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000008854817 556227477 /nfs/dbraw/zinc/22/74/77/556227477.db2.gz ZPHDEPJPUHFYBR-SANMLTNESA-N -1 0 427.500 5.613 50 30 IKEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)cc1 ZINC000009009782 556240559 /nfs/dbraw/zinc/24/05/59/556240559.db2.gz WLVWBARTACPUQP-FYJGNVAPSA-N -1 0 430.375 5.099 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000009046270 556242892 /nfs/dbraw/zinc/24/28/92/556242892.db2.gz VXDXCRGRXUBKCO-FQEVSTJZSA-N -1 0 448.450 5.357 50 30 IKEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1ccc(Cl)cc1 ZINC000009065237 556244480 /nfs/dbraw/zinc/24/44/80/556244480.db2.gz MCYBNSXGBIWKQK-MKMNVTDBSA-N -1 0 444.914 6.683 50 30 IKEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1COc1cccc(C)c1C ZINC000009065203 556244546 /nfs/dbraw/zinc/24/45/46/556244546.db2.gz FIDBMWCMAPYQQU-RVDMUPIBSA-N -1 0 438.523 6.646 50 30 IKEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1Cn1nnc2ccccc21 ZINC000013785290 556308842 /nfs/dbraw/zinc/30/88/42/556308842.db2.gz INXGWDZFNZKCLO-GXDHUFHOSA-N -1 0 435.483 5.243 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000013943712 556340968 /nfs/dbraw/zinc/34/09/68/556340968.db2.gz QOCBQVTUUWIKIR-OVVQPSECSA-N -1 0 443.454 5.328 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000003090310 556519222 /nfs/dbraw/zinc/51/92/22/556519222.db2.gz CTJCNYZBIXKWDW-UVHMKAGCSA-N -1 0 433.294 7.411 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000015930789 556565111 /nfs/dbraw/zinc/56/51/11/556565111.db2.gz DBIDGRCYPDMKMQ-XMMPIXPASA-N -1 0 428.488 5.867 50 30 IKEARM COc1ccc(-n2c(C)c(C#N)c3cc(Br)c([O-])c(Br)c32)cc1 ZINC000000978450 556573775 /nfs/dbraw/zinc/57/37/75/556573775.db2.gz IDSDCOYQARMLEA-UHFFFAOYSA-N -1 0 436.103 5.050 50 30 IKEARM CC/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2sc1=O)=N\Nc1ccccc1 ZINC000016102017 556582995 /nfs/dbraw/zinc/58/29/95/556582995.db2.gz HJAICFUYAHCUIH-DPRDIOBOSA-N -1 0 428.557 6.367 50 30 IKEARM Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)cc1C ZINC000003114236 556685983 /nfs/dbraw/zinc/68/59/83/556685983.db2.gz ANUIUIDCAUFUSY-KBKYJPHKSA-N -1 0 449.894 6.746 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003115556 556721973 /nfs/dbraw/zinc/72/19/73/556721973.db2.gz NLKGHBIHWCDUKS-YSURURNPSA-N -1 0 445.675 6.506 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cccc(-c2nc3ccccc3s2)c1 ZINC000003116238 556803321 /nfs/dbraw/zinc/80/33/21/556803321.db2.gz GOUVQIGDVKDNLR-FOKLQQMPSA-N -1 0 443.753 6.835 50 30 IKEARM CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1N ZINC000136644611 556826640 /nfs/dbraw/zinc/82/66/40/556826640.db2.gz DEQFUQFHJDACMH-UHFFFAOYSA-N -1 0 441.678 7.156 50 30 IKEARM Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000136721026 556838912 /nfs/dbraw/zinc/83/89/12/556838912.db2.gz FTDBCTDSJHSDBK-OAQYLSRUSA-N -1 0 445.935 5.458 50 30 IKEARM N#Cc1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004650771 556854738 /nfs/dbraw/zinc/85/47/38/556854738.db2.gz CPTZNPORQSWBKT-ALGWMNEGSA-N -1 0 428.598 5.525 50 30 IKEARM COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000019848356 556930173 /nfs/dbraw/zinc/93/01/73/556930173.db2.gz BDXYIDKTYMVVNB-QFIPXVFZSA-N -1 0 437.496 5.148 50 30 IKEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(Br)ccc2O)cc1 ZINC000016920308 556973606 /nfs/dbraw/zinc/97/36/06/556973606.db2.gz ONAQJBBIODTJEW-LPYMAVHISA-N -1 0 445.338 5.015 50 30 IKEARM CCCCCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c([O-])c2ccccc21 ZINC000100841003 557190977 /nfs/dbraw/zinc/19/09/77/557190977.db2.gz MPFBFCPSARCSKR-UHFFFAOYSA-N -1 0 438.543 6.239 50 30 IKEARM CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000097466916 557218897 /nfs/dbraw/zinc/21/88/97/557218897.db2.gz WEIVKJJCZYEXGE-PQUPTFKKSA-N -1 0 437.348 5.722 50 30 IKEARM O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069898 557223779 /nfs/dbraw/zinc/22/37/79/557223779.db2.gz MTYHCNYORSVLJB-JBCNATCCSA-N -1 0 448.316 5.071 50 30 IKEARM Cc1ncc(CSc2ccccc2/N=C/c2cc(Cl)cc(Cl)c2[O-])c(CO)c1O ZINC000100065893 557239214 /nfs/dbraw/zinc/23/92/14/557239214.db2.gz ZLSLKKKKVPNPDP-ZNLRHDTNSA-N -1 0 449.359 5.643 50 30 IKEARM O=c1[nH][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196357 557247980 /nfs/dbraw/zinc/24/79/80/557247980.db2.gz SBOCGPAZOOCTHW-AYVTZFPOSA-N -1 0 448.331 5.147 50 30 IKEARM O=c1[nH][nH]c2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196361 557248324 /nfs/dbraw/zinc/24/83/24/557248324.db2.gz SBOCGPAZOOCTHW-GLEZIHRCSA-N -1 0 448.331 5.147 50 30 IKEARM Cc1cccc(N=Nc2c(CSc3ccc(Cl)cc3)[n-]n(-c3ccccc3)c2=O)c1 ZINC000026966904 557252886 /nfs/dbraw/zinc/25/28/86/557252886.db2.gz OCEJRXRNENZBJY-ROMGYVFFSA-N -1 0 434.952 5.611 50 30 IKEARM CCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N/c1ccccc1 ZINC000100297130 557257110 /nfs/dbraw/zinc/25/71/10/557257110.db2.gz CZQLAKQHNHBYLF-KWZOLKRCSA-N -1 0 432.501 5.659 50 30 IKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000100658544 557268709 /nfs/dbraw/zinc/26/87/09/557268709.db2.gz CUZRGBXXSYLWND-UHFFFAOYSA-N -1 0 436.596 5.376 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1 ZINC000101124582 557283437 /nfs/dbraw/zinc/28/34/37/557283437.db2.gz HYOUVEWJVPDQFE-ZWUNQBBJSA-N -1 0 449.638 5.736 50 30 IKEARM CCCCCCCCCCCCCCCCCC[C@H]1N=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000101683480 557295106 /nfs/dbraw/zinc/29/51/06/557295106.db2.gz JMHNSQADFAHCJD-RDGATRHJSA-O -1 0 425.678 5.834 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cc(Cl)ccc1N1CCOCC1 ZINC000102424691 557301848 /nfs/dbraw/zinc/30/18/48/557301848.db2.gz NICBQMORWKJHTA-UFFVCSGVSA-N -1 0 430.129 5.049 50 30 IKEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 ZINC000102603606 557304105 /nfs/dbraw/zinc/30/41/05/557304105.db2.gz XJTAWWFWKDJFSK-HOGKFDNTSA-N -1 0 433.891 5.283 50 30 IKEARM COc1cc(Br)c(Br)c(/C=N/c2ccc3ccccc3c2)c1O ZINC000102436459 557322577 /nfs/dbraw/zinc/32/25/77/557322577.db2.gz HAGNHINXYCWZFP-UFFVCSGVSA-N -1 0 435.115 5.830 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102528535 557354060 /nfs/dbraw/zinc/35/40/60/557354060.db2.gz ZWAAUTXRPQCQGQ-LFVOPCPISA-N -1 0 425.271 5.015 50 30 IKEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 ZINC000102619019 557359679 /nfs/dbraw/zinc/35/96/79/557359679.db2.gz ZEPFUZRFCKHNMF-JBCNATCCSA-N -1 0 437.854 5.114 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000102733516 557372044 /nfs/dbraw/zinc/37/20/44/557372044.db2.gz GRWWAAGOCUTIDK-NHFXJNLRSA-N -1 0 446.553 5.547 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccco3)sc2c1 ZINC000102802971 557385689 /nfs/dbraw/zinc/38/56/89/557385689.db2.gz FOQLOESFQAVPSU-GHNGSUTGSA-N -1 0 436.514 5.140 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102804621 557386549 /nfs/dbraw/zinc/38/65/49/557386549.db2.gz RBUCHGOSYOAKIV-YDJIHCHBSA-N -1 0 448.475 5.217 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccs2)sc1C ZINC000102800343 557390186 /nfs/dbraw/zinc/39/01/86/557390186.db2.gz RQNQQYQBGQKQKM-IBOXJLQUSA-N -1 0 430.938 5.101 50 30 IKEARM CCc1ccc(/N=C2/S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000100299505 557398547 /nfs/dbraw/zinc/39/85/47/557398547.db2.gz LACFZZDKSVRHSI-SFFUPWIKSA-N -1 0 434.561 5.884 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(-c2ccccc2)cc1 ZINC000100454442 557403695 /nfs/dbraw/zinc/40/36/95/557403695.db2.gz MXNZTPXOSIYLBG-WSDLNYQXSA-N -1 0 431.127 6.335 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102863912 557403684 /nfs/dbraw/zinc/40/36/84/557403684.db2.gz LYVLFACVDGUCBI-UYTDBDHRSA-N -1 0 431.300 5.076 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000102880075 557407808 /nfs/dbraw/zinc/40/78/08/557407808.db2.gz VFYCESCPIZMDQX-ASBZNUFUSA-N -1 0 448.475 5.272 50 30 IKEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000104190277 557451947 /nfs/dbraw/zinc/45/19/47/557451947.db2.gz CLNFXIVJWWQZBD-YDJIHCHBSA-N -1 0 432.545 5.375 50 30 IKEARM O=C1C(=O)N(c2nc3ccccc3s2)[C@@H](c2cccnc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000006446972 562946764 /nfs/dbraw/zinc/94/67/64/562946764.db2.gz KLHVXTQDXAFNIP-IBGZPJMESA-N -1 0 447.903 5.128 50 30 IKEARM CS(=O)(=O)[N-]C(=O)CCCCCCCCCC=C(Br)Br ZINC000027638522 563044990 /nfs/dbraw/zinc/04/49/90/563044990.db2.gz BDCZFOHEQGRTBW-UHFFFAOYSA-N -1 0 433.206 5.045 50 30 in-vitro IKEARM Cc1cccc(-c2nc3cc(N=Cc4cc(Cl)cc(Br)c4[O-])ccc3o2)c1 ZINC000252611756 568615217 /nfs/dbraw/zinc/61/52/17/568615217.db2.gz INBUAJPSCZSKAK-UHFFFAOYSA-N -1 0 441.712 6.675 50 30 IKEARM O=C1N=C(c2cc3ccccc3oc2=O)S[C@H]1C/C([O-])=N/c1ccc2ccccc2c1 ZINC000018992310 568631275 /nfs/dbraw/zinc/63/12/75/568631275.db2.gz VJEYHHKVQMWIPM-FQEVSTJZSA-N -1 0 428.469 5.013 50 30 IKEARM Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3[O-])nc2c1 ZINC000001021122 568653104 /nfs/dbraw/zinc/65/31/04/568653104.db2.gz HGQFLTGOXZHPIC-VULFUBBASA-N -1 0 439.427 6.428 50 30 IKEARM Cc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1C ZINC000001062543 568655980 /nfs/dbraw/zinc/65/59/80/568655980.db2.gz ZIHYHGNKBOMRCV-QGMBQPNBSA-N -1 0 430.083 5.127 50 30 IKEARM O=C([O-])c1ccc(COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 ZINC000003635446 568752074 /nfs/dbraw/zinc/75/20/74/568752074.db2.gz WVWMQKFTTULERV-UHFFFAOYSA-N -1 0 444.483 5.092 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001451088 568818675 /nfs/dbraw/zinc/81/86/75/568818675.db2.gz ZETYJBULWHOQEK-MRXNPFEDSA-N -1 0 435.288 5.134 50 30 IKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cc(Br)ccc4O)ccc3o2)cc1 ZINC000001511727 568837782 /nfs/dbraw/zinc/83/77/82/568837782.db2.gz ZPFQYCYUIYGTPD-ZMOGYAJESA-N -1 0 437.293 6.112 50 30 IKEARM C=CCc1c(C)nc(Sc2c(=O)[nH]c3cc(Cl)ccc3c2-c2ccccc2)[nH]c1=O ZINC000018100379 568852509 /nfs/dbraw/zinc/85/25/09/568852509.db2.gz NNBPSDYVRGRLBD-UHFFFAOYSA-N -1 0 435.936 5.532 50 30 IKEARM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 ZINC000102589221 568886453 /nfs/dbraw/zinc/88/64/53/568886453.db2.gz UMQVFVJDTWTEQV-HOGKFDNTSA-N -1 0 433.891 5.283 50 30 IKEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1 ZINC000006409403 568894478 /nfs/dbraw/zinc/89/44/78/568894478.db2.gz DIXNQUQGZAAUAN-MTDXEUNCSA-N -1 0 437.524 5.939 50 30 IKEARM Cc1ccc2oc(-c3ccc(/N=C/c4ccc(OCc5ccccc5)cc4)cc3[O-])nc2c1 ZINC000001882741 568917379 /nfs/dbraw/zinc/91/73/79/568917379.db2.gz CIIAHVZJUUXQMV-STBIYBPSSA-N -1 0 434.495 6.838 50 30 IKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1cc(Cl)ccc1Cl)CCCC3 ZINC000001905421 568919480 /nfs/dbraw/zinc/91/94/80/568919480.db2.gz WHVRFIOZNKTWKK-NUGSKGIGSA-N -1 0 439.136 6.837 50 30 IKEARM CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000001948853 568923703 /nfs/dbraw/zinc/92/37/03/568923703.db2.gz QSXNZZVTGFETRU-NXYZXBHKSA-N -1 0 438.911 6.514 50 30 IKEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])sc2C1 ZINC000239174493 569138671 /nfs/dbraw/zinc/13/86/71/569138671.db2.gz QDCGXDOIVZLMAF-BPQIPLTHSA-N -1 0 428.598 5.547 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000017057241 569171995 /nfs/dbraw/zinc/17/19/95/569171995.db2.gz QSCBHLWORUNFBM-SFHVURJKSA-N -1 0 436.876 5.326 50 30 IKEARM O=S(=O)(NC1CCCCC1)c1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000252462963 569184795 /nfs/dbraw/zinc/18/47/95/569184795.db2.gz XUFFUKKRWSPSCD-UHFFFAOYSA-N -1 0 427.353 5.061 50 30 IKEARM CC(C)CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=Nc1ccccc1 ZINC000252605152 569194314 /nfs/dbraw/zinc/19/43/14/569194314.db2.gz GGPQGDDEVVCVMA-HBAYPHMUSA-N -1 0 446.528 5.905 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1[O-] ZINC000252606801 569194552 /nfs/dbraw/zinc/19/45/52/569194552.db2.gz GVJWOAQHORDAQX-UHFFFAOYSA-N -1 0 431.448 5.820 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000252607305 569194716 /nfs/dbraw/zinc/19/47/16/569194716.db2.gz GZXDMEWKKPAVHN-UHFFFAOYSA-N -1 0 429.427 5.020 50 30 IKEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000252617098 569197690 /nfs/dbraw/zinc/19/76/90/569197690.db2.gz KMEYMSQDMVWWCJ-UHFFFAOYSA-N -1 0 441.491 5.168 50 30 IKEARM O=C([O-])CSC1=NC(=Nc2ccc(Cl)cc2)C2(CCCCC2)N1Cc1ccccc1 ZINC000252616308 569197721 /nfs/dbraw/zinc/19/77/21/569197721.db2.gz JZFLHZVFHARUKZ-UHFFFAOYSA-N -1 0 441.984 5.763 50 30 IKEARM N#Cc1c(N=Cc2cc(Br)cc(Br)c2[O-])sc2c1CCCC2 ZINC000252626731 569203417 /nfs/dbraw/zinc/20/34/17/569203417.db2.gz REOIEMWVTYTIGF-UHFFFAOYSA-N -1 0 440.160 5.480 50 30 IKEARM Cc1ccccc1N=C1S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)N1c1ccccc1C ZINC000252626905 569203433 /nfs/dbraw/zinc/20/34/33/569203433.db2.gz RIEYRCAHBYQSFJ-JXJWTFEASA-N -1 0 428.513 5.810 50 30 IKEARM CCCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(OC)cc1 ZINC000252633581 569205966 /nfs/dbraw/zinc/20/59/66/569205966.db2.gz WEIVKJJCZYEXGE-ZZYMSUEGSA-N -1 0 437.348 5.722 50 30 IKEARM Cc1ccsc1/C=C1/SC(=Nc2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000252636743 569208077 /nfs/dbraw/zinc/20/80/77/569208077.db2.gz XLZSHPBJWPABFW-JTKXPSIUSA-N -1 0 434.542 5.559 50 30 IKEARM Cc1ccsc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000252636744 569208138 /nfs/dbraw/zinc/20/81/38/569208138.db2.gz XLZSHPBJWPABFW-KHSCPFDSSA-N -1 0 434.542 5.559 50 30 IKEARM Cc1cc2nc(-c3ccc(C)c(N=Cc4cc(Cl)cc(Cl)c4[O-])c3)oc2c(C)c1 ZINC000252640024 569208510 /nfs/dbraw/zinc/20/85/10/569208510.db2.gz YPPRBAZKCCDRNP-UHFFFAOYSA-N -1 0 425.315 7.183 50 30 IKEARM CCOc1ccc(N=C2S/C(=C\c3cc(Cl)cc(Cl)c3[O-])C(=O)N2CC)cc1 ZINC000252641562 569209451 /nfs/dbraw/zinc/20/94/51/569209451.db2.gz ZEWMQOOSMCAZQP-HJTUMBPSSA-N -1 0 437.348 5.722 50 30 IKEARM Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1 ZINC000003066532 569213170 /nfs/dbraw/zinc/21/31/70/569213170.db2.gz PCCBUYDDDXCCRU-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM COc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccccc2Cl)c1[O-] ZINC000027531070 569265736 /nfs/dbraw/zinc/26/57/36/569265736.db2.gz OLVZZJKVKSFLPE-JFLMPSFJSA-N -1 0 430.891 6.210 50 30 IKEARM [O-]c1c(Br)cc2oc3c(c2c1/C=N/c1ccc(Br)cc1)CCCC3 ZINC000002299258 569268539 /nfs/dbraw/zinc/26/85/39/569268539.db2.gz QQZLDQKXTABNPZ-LSHDLFTRSA-N -1 0 449.142 6.293 50 30 IKEARM CCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002315112 569272315 /nfs/dbraw/zinc/27/23/15/569272315.db2.gz HEYQIGPAGSPDSN-UHFFFAOYSA-N -1 0 432.524 5.196 50 30 IKEARM Cc1ccc(S(=O)(=O)[N-]c2c(C#N)c3nc4ccccc4nc3n2C2CCCCC2)cc1 ZINC000002312975 569273070 /nfs/dbraw/zinc/27/30/70/569273070.db2.gz KXDWMRAHMLIZHG-UHFFFAOYSA-N -1 0 445.548 5.071 50 30 IKEARM CCc1c(C)sc([N-]C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)c1C#N ZINC000002361002 569286770 /nfs/dbraw/zinc/28/67/70/569286770.db2.gz HKFYQTHDNVPTHZ-UHFFFAOYSA-N -1 0 449.420 5.082 50 30 IKEARM Cc1c(C)n(C(=O)CSc2nc(-c3cccc(Cl)c3)c(C#N)c(=O)[n-]2)c2ccccc12 ZINC000010059651 569299137 /nfs/dbraw/zinc/29/91/37/569299137.db2.gz QUJQHGKUGUOSMS-UHFFFAOYSA-N -1 0 448.935 5.378 50 30 IKEARM O=C([O-])c1ccc(COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 ZINC000002486820 569405074 /nfs/dbraw/zinc/40/50/74/569405074.db2.gz XXJQSKGRPNDEAN-UHFFFAOYSA-N -1 0 444.483 5.092 50 30 IKEARM Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(Cl)cc1Cl ZINC000002769885 569420649 /nfs/dbraw/zinc/42/06/49/569420649.db2.gz LABFJWDUONOHER-STQMWFEESA-N -1 0 435.332 5.508 50 30 IKEARM CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)ccc4O)ccc3[O-])nc2c1 ZINC000003032391 569437811 /nfs/dbraw/zinc/43/78/11/569437811.db2.gz AAORPRJURDFUNA-MSXFZWOLSA-N -1 0 437.293 5.982 50 30 IKEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccccc2Oc2ccccc2)c1=O ZINC000003251464 569442983 /nfs/dbraw/zinc/44/29/83/569442983.db2.gz BSFXUTFGUYNQED-UHFFFAOYSA-N -1 0 442.858 5.091 50 30 IKEARM CCCCC(=O)NC([N-]c1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F ZINC000003671307 569456074 /nfs/dbraw/zinc/45/60/74/569456074.db2.gz XCGMNSNZNLRUHP-UHFFFAOYSA-N -1 0 427.414 5.038 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3cccc(Cl)c3)c2)c1[O-] ZINC000004150499 569460576 /nfs/dbraw/zinc/46/05/76/569460576.db2.gz WMGOUFGXFSAWME-ZMOGYAJESA-N -1 0 439.855 5.355 50 30 IKEARM CCC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008926068 569487160 /nfs/dbraw/zinc/48/71/60/569487160.db2.gz HHXQGKWNHWLSFT-KAXRPWOPSA-N -1 0 443.467 5.618 50 30 IKEARM CCC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1ccccc1C(=O)[O-] ZINC000008926074 569487217 /nfs/dbraw/zinc/48/72/17/569487217.db2.gz OPDKSQJQEHFIOH-LBUKESEFSA-N -1 0 426.480 5.702 50 30 IKEARM COc1ccc(-c2nc(NCc3ccc(Oc4ccc(F)cc4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040129887 569489404 /nfs/dbraw/zinc/48/94/04/569489404.db2.gz CRRDRCFATBUNTQ-UHFFFAOYSA-N -1 0 442.450 5.273 50 30 IKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009008784 569496344 /nfs/dbraw/zinc/49/63/44/569496344.db2.gz OLBXYKKAKRFEBJ-QFIPXVFZSA-N -1 0 428.538 6.267 50 30 IKEARM N#Cc1c(S[C@@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009008785 569496405 /nfs/dbraw/zinc/49/64/05/569496405.db2.gz OLBXYKKAKRFEBJ-JOCHJYFZSA-N -1 0 428.538 6.267 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000009043055 569497868 /nfs/dbraw/zinc/49/78/68/569497868.db2.gz OKTCCZOTRGHVAI-HXUWFJFHSA-N -1 0 448.450 5.357 50 30 IKEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009071254 569500102 /nfs/dbraw/zinc/50/01/02/569500102.db2.gz GSQMNIJJUNRINL-NRFANRHFSA-N -1 0 448.544 5.250 50 30 IKEARM N#Cc1c(S[C@H](C(=O)[O-])c2ccccc2)nc(-c2cccs2)cc1-c1cccs1 ZINC000009086441 569500627 /nfs/dbraw/zinc/50/06/27/569500627.db2.gz OTRPBEBNDWHHIR-FQEVSTJZSA-N -1 0 434.567 6.328 50 30 IKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1cccc(Cl)c1Cl ZINC000009087441 569500815 /nfs/dbraw/zinc/50/08/15/569500815.db2.gz WHNOAKIAMSAWLJ-UFWORHAWSA-N -1 0 428.142 5.559 50 30 IKEARM Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009178591 569509825 /nfs/dbraw/zinc/50/98/25/569509825.db2.gz PRRJUAPXNLMRCP-LJQANCHMSA-N -1 0 434.448 5.120 50 30 IKEARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000009232989 569513879 /nfs/dbraw/zinc/51/38/79/569513879.db2.gz FWMNUXWEMLYVRS-XAOCGEIJSA-N -1 0 448.548 5.385 50 30 IKEARM Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009272499 569517911 /nfs/dbraw/zinc/51/79/11/569517911.db2.gz IRYULHGESAUXQR-OAQYLSRUSA-N -1 0 448.316 5.540 50 30 IKEARM CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1 ZINC000009272551 569517963 /nfs/dbraw/zinc/51/79/63/569517963.db2.gz BFUIAKWTQHXSHY-HSZRJFAPSA-N -1 0 431.919 6.246 50 30 IKEARM CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000009304636 569521170 /nfs/dbraw/zinc/52/11/70/569521170.db2.gz CZQLAKQHNHBYLF-PSYZWBJOSA-N -1 0 432.501 5.659 50 30 IKEARM COc1ccc(/N=C/c2c3c(cc(I)c2[O-])oc2c3CCCC2)cc1 ZINC000009335117 569523293 /nfs/dbraw/zinc/52/32/93/569523293.db2.gz WMSAQJIAQRUDPK-SSDVNMTOSA-N -1 0 447.272 5.381 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009358681 569525673 /nfs/dbraw/zinc/52/56/73/569525673.db2.gz UXTPZGVLHFSGCQ-FQEVSTJZSA-N -1 0 442.273 5.915 50 30 IKEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc5ccccc5c4)c3=O)n2)cc1 ZINC000009434973 569534734 /nfs/dbraw/zinc/53/47/34/569534734.db2.gz VAHYLJQLCQRQAH-QYQHSDTDSA-N -1 0 441.516 5.163 50 30 IKEARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000009720936 569563308 /nfs/dbraw/zinc/56/33/08/569563308.db2.gz OTLMMIUGFKJGCC-NUGSKGIGSA-N -1 0 436.217 5.547 50 30 IKEARM CCOC(=O)c1sc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(C(=O)OCC)c1C ZINC000009934825 569573732 /nfs/dbraw/zinc/57/37/32/569573732.db2.gz NFNFTBFWKYCEBV-ODCIPOBUSA-N -1 0 430.309 5.173 50 30 IKEARM C=CCCCC(CCCC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000040186602 518697701 /nfs/dbraw/zinc/69/77/01/518697701.db2.gz AXHUVDDCLKLLFC-UHFFFAOYSA-N -1 0 433.548 6.061 50 30 IKEARM C=CCN1C(=O)[C@@H](Cc2ccc(SC(F)F)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000061960888 518844504 /nfs/dbraw/zinc/84/45/04/518844504.db2.gz HBKZEXDNNIEMKH-LWYOUWALSA-N -1 0 448.516 5.060 50 30 IKEARM C=CCN1C(=O)[C@H](Cc2ccc(SC(F)F)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000061960887 518847998 /nfs/dbraw/zinc/84/79/98/518847998.db2.gz HBKZEXDNNIEMKH-NPNYCVGBSA-N -1 0 448.516 5.060 50 30 IKEARM C=CCOc1ccc2c(c1)C(=NNc1ccc(C(=O)[O-])cc1)c1cc(OCC=C)ccc1-2 ZINC000020615553 519049195 /nfs/dbraw/zinc/04/91/95/519049195.db2.gz SEQBYXHZKJVEJI-UHFFFAOYSA-N -1 0 426.472 5.359 50 30 IKEARM C=CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(OC)cc2)c1 ZINC000064797154 519061671 /nfs/dbraw/zinc/06/16/71/519061671.db2.gz AHNNDHWOKTVVRK-GOSISDBHSA-N -1 0 435.501 5.161 50 30 IKEARM CCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000079671006 519999669 /nfs/dbraw/zinc/99/96/69/519999669.db2.gz WBGGBZAFPVBTON-UHFFFAOYSA-N -1 0 434.577 6.504 50 30 IKEARM CCCCCCCC[C@@H](Oc1ccc2c(c1)occ(-c1ccc(OC)cc1)c2=O)C(=O)[O-] ZINC000103692925 520047417 /nfs/dbraw/zinc/04/74/17/520047417.db2.gz DLNSXEMHUFJJGV-HSZRJFAPSA-N -1 0 438.520 6.051 50 30 IKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@@H](c2ccccc2)C3)[C@H](C(=O)[O-])C1 ZINC000035897872 520840019 /nfs/dbraw/zinc/84/00/19/520840019.db2.gz BDGUZVIBYQBJJB-YZGWKJHDSA-N -1 0 434.561 5.278 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl ZINC000012275672 520899401 /nfs/dbraw/zinc/89/94/01/520899401.db2.gz BJOBLMUYAOEIOH-BWAHOGKJSA-N -1 0 444.347 5.616 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1 ZINC000012275638 520899558 /nfs/dbraw/zinc/89/95/58/520899558.db2.gz FYVHQQBNYGKXPF-QYQHSDTDSA-N -1 0 425.517 5.462 50 30 IKEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1c2c(cc([N+](=O)[O-])c1[O-])oc1c2CCCC1 ZINC000012436848 521389981 /nfs/dbraw/zinc/38/99/81/521389981.db2.gz XKBZEPJSCBHDQJ-AUEPDCJTSA-N -1 0 442.493 5.531 50 30 IKEARM COc1cc(/N=C(\[O-])Nc2c(=O)oc3ccccc3c2NC2CCCCC2)cc(OC)c1 ZINC000028048953 522013077 /nfs/dbraw/zinc/01/30/77/522013077.db2.gz XTYDORXVCFOUGX-UHFFFAOYSA-N -1 0 437.496 5.212 50 30 IKEARM CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000001922561 522124387 /nfs/dbraw/zinc/12/43/87/522124387.db2.gz ITXPQANQKUWNHD-WYMPLXKRSA-N -1 0 436.855 5.579 50 30 IKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OCc3ccccc3)c2)cc1 ZINC000002352775 523172517 /nfs/dbraw/zinc/17/25/17/523172517.db2.gz PXBFEAZUEIFSCE-MFKUBSTISA-N -1 0 446.532 5.086 50 30 IKEARM COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000008398829 523229879 /nfs/dbraw/zinc/22/98/79/523229879.db2.gz XPAPGBPONYQLKQ-BHGWPJFGSA-N -1 0 437.839 5.830 50 30 IKEARM Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193807 524336495 /nfs/dbraw/zinc/33/64/95/524336495.db2.gz UNZDKZVMMLSICX-NRFANRHFSA-N -1 0 447.512 5.154 50 30 IKEARM Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)cc(Br)c3[O-])S2)c1 ZINC000027520694 524359662 /nfs/dbraw/zinc/35/96/62/524359662.db2.gz KBXCPNGSWKXTCB-CHHVJCJISA-N -1 0 437.746 5.317 50 30 IKEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000008892354 525221952 /nfs/dbraw/zinc/22/19/52/525221952.db2.gz GNKVJRZBFROKGL-OAQYLSRUSA-N -1 0 437.854 5.271 50 30 IKEARM COc1cccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000012630128 525769732 /nfs/dbraw/zinc/76/97/32/525769732.db2.gz QMVYJJUAUVALBU-INCSMEFSSA-N -1 0 444.512 5.198 50 30 IKEARM Cc1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(=S)[n-]nc2-c2ccncc2)cc1 ZINC000013658317 525839467 /nfs/dbraw/zinc/83/94/67/525839467.db2.gz LLCAFOHVAONHIC-CVKSISIWSA-N -1 0 437.532 5.046 50 30 IKEARM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=NNc2ccc(I)cc2)o1 ZINC000012364013 526234033 /nfs/dbraw/zinc/23/40/33/526234033.db2.gz GCLGFKGKOWANBF-NHDPSOOVSA-N -1 0 446.244 5.004 50 30 IKEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000022135376 526270822 /nfs/dbraw/zinc/27/08/22/526270822.db2.gz CQFWDBFXSUJVMU-LJQANCHMSA-N -1 0 425.271 5.171 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1Cl ZINC000012689188 526271539 /nfs/dbraw/zinc/27/15/39/526271539.db2.gz HBKUQAPSXBYYDG-MRXNPFEDSA-N -1 0 431.300 5.233 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N\c1ccc(-c2ccccc2)cc1 ZINC000001881129 526323788 /nfs/dbraw/zinc/32/37/88/526323788.db2.gz MXNZTPXOSIYLBG-UUYOSTAYSA-N -1 0 431.127 6.335 50 30 IKEARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)c1 ZINC000002189364 526369996 /nfs/dbraw/zinc/36/99/96/526369996.db2.gz VLXUERIDZMIKPA-ZDLGFXPLSA-N -1 0 442.855 5.329 50 30 IKEARM O=C([O-])c1ccccc1NN=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000020615714 526396732 /nfs/dbraw/zinc/39/67/32/526396732.db2.gz PGQMKDPXUITHLU-LHLOQNFPSA-N -1 0 440.286 5.055 50 30 IKEARM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Br)cc(Cl)c1[O-] ZINC000009805338 527328246 /nfs/dbraw/zinc/32/82/46/527328246.db2.gz BQKVPNODWHEEJH-CGOBSMCZSA-N -1 0 438.587 5.181 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1 ZINC000013015041 527370062 /nfs/dbraw/zinc/37/00/62/527370062.db2.gz NMGKZXVLLWHTHJ-FSJBWODESA-N -1 0 435.530 6.268 50 30 IKEARM O=C([O-])[C@@H]1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1 ZINC000032109895 527657562 /nfs/dbraw/zinc/65/75/62/527657562.db2.gz HLPZEZRNGAXCJH-IARRCKNESA-N -1 0 447.000 5.353 50 30 IKEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000001199627 555677937 /nfs/dbraw/zinc/67/79/37/555677937.db2.gz OORWVNVDYBEJOM-IBGZPJMESA-N -1 0 425.271 5.171 50 30 IKEARM Cc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)c1 ZINC000001922757 555725097 /nfs/dbraw/zinc/72/50/97/555725097.db2.gz XSOZUUFKHMAMRR-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])c3C)oc2c(C)c1 ZINC000002067620 555733702 /nfs/dbraw/zinc/73/37/02/555733702.db2.gz GSYULFHLJQLGPA-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2c3ccccc3cc3ccccc32)cc1OC ZINC000002356526 555771649 /nfs/dbraw/zinc/77/16/49/555771649.db2.gz BPUQSUQNPDXIQL-CVKSISIWSA-N -1 0 440.528 5.813 50 30 IKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1[O-] ZINC000003192675 555896211 /nfs/dbraw/zinc/89/62/11/555896211.db2.gz FXTAIFMULBXMJU-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3[O-])cc2)o1 ZINC000004280956 555982476 /nfs/dbraw/zinc/98/24/76/555982476.db2.gz FMOYYAATLFAYGD-VULFUBBASA-N -1 0 430.460 6.342 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000008384742 556160594 /nfs/dbraw/zinc/16/05/94/556160594.db2.gz CYIIRMAPQJFOFV-AERZKKPOSA-N -1 0 433.147 6.575 50 30 IKEARM O=C(c1ccccc1)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000008398069 556164552 /nfs/dbraw/zinc/16/45/52/556164552.db2.gz ODDILOYPALKKQE-BXVZCJGGSA-N -1 0 444.494 5.137 50 30 IKEARM CCn1c2ccccc2c2cc(C=Nn3c(=S)[n-]nc3-c3ccc(OC)cc3)ccc21 ZINC000009015788 556241171 /nfs/dbraw/zinc/24/11/71/556241171.db2.gz GCMYYOBRGCTFPT-MFKUBSTISA-N -1 0 427.533 5.626 50 30 IKEARM CCc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000009034193 556241999 /nfs/dbraw/zinc/24/19/99/556241999.db2.gz TVNMDBKZYKYGOE-BRJLIKDPSA-N -1 0 430.455 5.497 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009065408 556244469 /nfs/dbraw/zinc/24/44/69/556244469.db2.gz WYCYFJNWELPIOU-LJQANCHMSA-N -1 0 425.271 5.171 50 30 IKEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(-c3ccccc3)cc2)cc(OC)c1OC ZINC000009088535 556245860 /nfs/dbraw/zinc/24/58/60/556245860.db2.gz NEGFPUAOZJOOMU-MFKUBSTISA-N -1 0 446.532 5.183 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Cl)c2)sc1C ZINC000009184906 556250593 /nfs/dbraw/zinc/25/05/93/556250593.db2.gz HFIPUAZTFXUPLH-SFHVURJKSA-N -1 0 442.899 5.335 50 30 IKEARM O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(Br)cc(Cl)c1[O-] ZINC000009296696 556275487 /nfs/dbraw/zinc/27/54/87/556275487.db2.gz FWBZKGLQKZGAAX-AWNIVKPZSA-N -1 0 444.137 5.353 50 30 IKEARM Cc1cc2c(cc1C)N[C@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000009462659 556293194 /nfs/dbraw/zinc/29/31/94/556293194.db2.gz NXGKLYDNEOFGNI-OAQYLSRUSA-N -1 0 431.363 6.538 50 30 IKEARM Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000009482753 556294156 /nfs/dbraw/zinc/29/41/56/556294156.db2.gz UWCGSSAXVGVYTG-VWLOTQADSA-N -1 0 432.520 5.003 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763879 556308637 /nfs/dbraw/zinc/30/86/37/556308637.db2.gz DYCLQCJUNQRXSY-LJQANCHMSA-N -1 0 425.271 5.171 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000009925846 556316671 /nfs/dbraw/zinc/31/66/71/556316671.db2.gz ZIZBUVBXOYLFAM-IFRROFPPSA-N -1 0 443.153 6.031 50 30 IKEARM Cc1cc2nc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3[O-])oc2cc1C ZINC000013899118 556330935 /nfs/dbraw/zinc/33/09/35/556330935.db2.gz BHXJYXZAKGPJFG-BHGWPJFGSA-N -1 0 437.293 6.036 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003085179 556518909 /nfs/dbraw/zinc/51/89/09/556518909.db2.gz LZSQDTJOSLJIRP-YSURURNPSA-N -1 0 445.675 6.506 50 30 IKEARM Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)=N\[O-])cc1 ZINC000100552699 556618599 /nfs/dbraw/zinc/61/85/99/556618599.db2.gz TTXILKDUFBKGQG-COOPMVRXSA-N -1 0 427.500 5.566 50 30 IKEARM CCC(=O)Nc1nc2c(cc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C)s1 ZINC000033007721 556656413 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434.879 5.703 50 30 IKEARM C[C@@H]1CN(c2ccc(/C=N/c3ccc([O-])c(-c4nc5ccccc5s4)c3)o2)C[C@H](C)O1 ZINC000017247409 557042006 /nfs/dbraw/zinc/04/20/06/557042006.db2.gz WWXYEDMQPPLPMT-QKPQDPNESA-N -1 0 433.533 5.626 50 30 IKEARM C=CCn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000033334430 557118561 /nfs/dbraw/zinc/11/85/61/557118561.db2.gz BOBBLDBVTUEVLO-ATVHPVEESA-N -1 0 435.936 5.461 50 30 IKEARM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)c1cc2ccccc2o1 ZINC000098086860 557123004 /nfs/dbraw/zinc/12/30/04/557123004.db2.gz LEWFXHAVEGPWDO-BRJLIKDPSA-N -1 0 425.271 6.448 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1OCc1ccccc1 ZINC000009013037 557130831 /nfs/dbraw/zinc/13/08/31/557130831.db2.gz UGZXJZILJIUWDW-AFUMVMLFSA-N -1 0 434.496 5.217 50 30 IKEARM CCCCCCCCCCCCSC(=S)[N-]c1ccc(Br)c(C)c1 ZINC000095723022 557160298 /nfs/dbraw/zinc/16/02/98/557160298.db2.gz PJQLWGHMLCAWGY-UHFFFAOYSA-N -1 0 430.521 8.108 50 30 IKEARM O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)CC1 ZINC000100056820 557219210 /nfs/dbraw/zinc/21/92/10/557219210.db2.gz NBVPADIKQMJPEO-AFUMVMLFSA-N -1 0 444.318 5.005 50 30 IKEARM CCCCCCCCCC(=O)N[C@@H](Nc1cccc(C(=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950795 557230753 /nfs/dbraw/zinc/23/07/53/557230753.db2.gz PQUABKUSBHTACD-GOSISDBHSA-N -1 0 437.795 5.750 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1nc(-c2ccccc2)cs1 ZINC000100005698 557236975 /nfs/dbraw/zinc/23/69/75/557236975.db2.gz KRPWDMUWVQMGNG-PLRJNAJWSA-N -1 0 444.545 5.124 50 30 IKEARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1 ZINC000101161158 557257420 /nfs/dbraw/zinc/25/74/20/557257420.db2.gz LQDRZVCGGXNGSL-WGOQTCKBSA-N -1 0 440.528 5.592 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1cccc(Br)c1 ZINC000100454401 557261757 /nfs/dbraw/zinc/26/17/57/557261757.db2.gz KAKDXCHSIBMPGM-REZTVBANSA-N -1 0 433.925 5.430 50 30 IKEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000101231606 557264100 /nfs/dbraw/zinc/26/41/00/557264100.db2.gz 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IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102609357 557360683 /nfs/dbraw/zinc/36/06/83/557360683.db2.gz NBJGHJSMIDKCJL-YDJIHCHBSA-N -1 0 441.380 5.471 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Cl)c2)no1 ZINC000102727301 557370256 /nfs/dbraw/zinc/37/02/56/557370256.db2.gz JEOOHVQHZYKLPK-YDJIHCHBSA-N -1 0 434.835 5.009 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000102733494 557372205 /nfs/dbraw/zinc/37/22/05/557372205.db2.gz VMMJRYHVAXCGIV-JBCNATCCSA-N -1 0 444.512 5.386 50 30 IKEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734620 557372407 /nfs/dbraw/zinc/37/24/07/557372407.db2.gz IJKRRXXQVUBBKI-AYWGPLOBSA-N -1 0 446.503 5.050 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000102803353 557385559 /nfs/dbraw/zinc/38/55/59/557385559.db2.gz MVZFIDBCXKXFHX-SELCWUDQSA-N -1 0 436.876 5.169 50 30 IKEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102876136 557400997 /nfs/dbraw/zinc/40/09/97/557400997.db2.gz WWDCRQJPUJPTGX-YDJIHCHBSA-N -1 0 439.298 5.010 50 30 IKEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102876140 557402146 /nfs/dbraw/zinc/40/21/46/557402146.db2.gz WWDCRQJPUJPTGX-NHFXJNLRSA-N -1 0 439.298 5.010 50 30 IKEARM [O-]c1c(I)cc2oc3c(c2c1/C=N\C1CCCCCC1)CCCC3 ZINC000100460547 557404378 /nfs/dbraw/zinc/40/43/78/557404378.db2.gz GRBFZNXJOWEFAS-UUYOSTAYSA-N -1 0 437.321 5.764 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102882000 557408045 /nfs/dbraw/zinc/40/80/45/557408045.db2.gz ZJTZTVJBQOBHSS-SELCWUDQSA-N -1 0 442.899 5.179 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102930640 557413863 /nfs/dbraw/zinc/41/38/63/557413863.db2.gz DNOPMMFDKDKMMA-YDJIHCHBSA-N -1 0 425.818 5.245 50 30 IKEARM CCc1cccc2c(C([O-])=C(C#N)C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)c[nH]c21 ZINC000103780593 557441728 /nfs/dbraw/zinc/44/17/28/557441728.db2.gz CZDKSFLUIGHYEU-LJQANCHMSA-N -1 0 445.906 5.563 50 30 IKEARM CCc1cccc2c(C([O-])=C(C#N)C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)c[nH]c21 ZINC000103780589 557441799 /nfs/dbraw/zinc/44/17/99/557441799.db2.gz CZDKSFLUIGHYEU-IBGZPJMESA-N -1 0 445.906 5.563 50 30 IKEARM COC(=O)c1ccccc1/N=C/c1c2c(cc(Br)c1[O-])oc1c2CCCC1 ZINC000000971163 562919822 /nfs/dbraw/zinc/91/98/22/562919822.db2.gz XYTKZEBKUIEVCH-FOKLQQMPSA-N -1 0 428.282 5.317 50 30 IKEARM CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[n-]2)c(C)c1 ZINC000008647806 562960146 /nfs/dbraw/zinc/96/01/46/562960146.db2.gz GBDKYZQJONYDPW-UHFFFAOYSA-N -1 0 438.597 5.071 50 30 IKEARM Cc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])c(C)c1 ZINC000001058664 568655361 /nfs/dbraw/zinc/65/53/61/568655361.db2.gz FCDVGNSNPXXYGR-QGMBQPNBSA-N -1 0 430.083 5.127 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)c1 ZINC000015133603 568663820 /nfs/dbraw/zinc/66/38/20/568663820.db2.gz BOHNEPSDQJEYSL-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(-c3nc4ncccc4o3)cc2)c1[O-] ZINC000015135034 568664067 /nfs/dbraw/zinc/66/40/67/568664067.db2.gz KZBDHQUCULQILT-LSHDLFTRSA-N -1 0 439.225 5.017 50 30 IKEARM COc1ccccc1/N=C/c1c([O-])c(C(=O)Nc2ccccc2OC)cc2ccccc21 ZINC000001229500 568755041 /nfs/dbraw/zinc/75/50/41/568755041.db2.gz KEGFHTCSYGMFGV-JVWAILMASA-N -1 0 426.472 5.566 50 30 IKEARM CCOC(=O)c1ccc(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)cc1 ZINC000001240580 568774496 /nfs/dbraw/zinc/77/44/96/568774496.db2.gz MVWWARRUEKVQGD-WYMPLXKRSA-N -1 0 442.309 5.707 50 30 IKEARM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3c3cccnc3)C2=O)cc1 ZINC000032501350 568811706 /nfs/dbraw/zinc/81/17/06/568811706.db2.gz NSPKOYAWBNWQTQ-UELZEPHDSA-N -1 0 442.515 5.139 50 30 IKEARM CCCCCCCCCCOc1ccc(C(=O)[O-])c(OCCCCCCCCCC)c1 ZINC000100858168 568843522 /nfs/dbraw/zinc/84/35/22/568843522.db2.gz XUHJGGKACJUOQR-UHFFFAOYSA-N -1 0 434.661 8.424 50 30 IKEARM CCCCCCCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1[O-] ZINC000001830781 568915854 /nfs/dbraw/zinc/91/58/54/568915854.db2.gz KWARLTBCZKNLEF-UHFFFAOYSA-N -1 0 434.411 7.411 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(=O)Nc3cccc4ccccc43)c2)c1[O-] ZINC000001959031 568924053 /nfs/dbraw/zinc/92/40/53/568924053.db2.gz IENSIEMRKBZNOK-CVKSISIWSA-N -1 0 441.443 5.465 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1[O-] ZINC000016688216 568938576 /nfs/dbraw/zinc/93/85/76/568938576.db2.gz YGQVCLCQWLHMSB-ZMOGYAJESA-N -1 0 433.420 5.267 50 30 IKEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])sc2C1 ZINC000239174494 569138763 /nfs/dbraw/zinc/13/87/63/569138763.db2.gz QDCGXDOIVZLMAF-KBAYOESNSA-N -1 0 428.598 5.547 50 30 IKEARM C=CCCCCCCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000498049338 569158684 /nfs/dbraw/zinc/15/86/84/569158684.db2.gz NYZBBPVAHAVGKJ-NDEPHWFRSA-N -1 0 449.591 6.675 50 30 IKEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000017096128 569172603 /nfs/dbraw/zinc/17/26/03/569172603.db2.gz QDCGXDOIVZLMAF-NJAFHUGGSA-N -1 0 428.598 5.547 50 30 IKEARM O=C(Oc1ccccc1C=Nc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1Br ZINC000252601752 569193633 /nfs/dbraw/zinc/19/36/33/569193633.db2.gz FCOKMKWFLZBPJS-UHFFFAOYSA-N -1 0 441.237 5.033 50 30 IKEARM CCc1ccc2oc(-c3cc(N=Cc4cc(Cc5ccccc5)ccc4O)ccc3[O-])nc2c1 ZINC000252610852 569197258 /nfs/dbraw/zinc/19/72/58/569197258.db2.gz IERBRKBZSYRANR-UHFFFAOYSA-N -1 0 448.522 6.810 50 30 IKEARM Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1 ZINC000252617085 569197642 /nfs/dbraw/zinc/19/76/42/569197642.db2.gz KLYQHVASGGCTIR-UHFFFAOYSA-N -1 0 437.528 5.338 50 30 IKEARM Cc1ccc(-c2nc3ncccc3o2)cc1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000252623546 569202120 /nfs/dbraw/zinc/20/21/20/569202120.db2.gz OTRJOKXRSCXOLS-UHFFFAOYSA-N -1 0 442.700 6.070 50 30 IKEARM Cc1ccccc1N=C1S/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)N1c1ccccc1C ZINC000252626906 569203439 /nfs/dbraw/zinc/20/34/39/569203439.db2.gz RIEYRCAHBYQSFJ-XKEFNESHSA-N -1 0 428.513 5.810 50 30 IKEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccc(-c3nc4ccccc4o3)cc2)c1 ZINC000252628360 569203607 /nfs/dbraw/zinc/20/36/07/569203607.db2.gz SOJWXQRJMSRMIK-UHFFFAOYSA-N -1 0 438.237 5.622 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1C=Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000252631820 569204591 /nfs/dbraw/zinc/20/45/91/569204591.db2.gz VMRBXAQNCGPVSW-UHFFFAOYSA-N -1 0 432.147 6.410 50 30 IKEARM CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])SC1=Nc1ccc(OC)cc1 ZINC000252633578 569205886 /nfs/dbraw/zinc/20/58/86/569205886.db2.gz WEIVKJJCZYEXGE-HJTUMBPSSA-N -1 0 437.348 5.722 50 30 IKEARM Cc1cccc(-c2nc3cc(N=Cc4cc(Br)cc(Cl)c4[O-])ccc3o2)c1 ZINC000252637390 569208217 /nfs/dbraw/zinc/20/82/17/569208217.db2.gz XSOZUUFKHMAMRR-UHFFFAOYSA-N -1 0 441.712 6.675 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 ZINC000003066652 569213082 /nfs/dbraw/zinc/21/30/82/569213082.db2.gz ZFOWWLRIFKXTPI-YCPBAFNGSA-N -1 0 435.669 7.050 50 30 IKEARM COc1ccc(/C=N/c2ccc([O-])c(-c3nc4c(cccc4C)o3)c2)cc1Br ZINC000003114132 569213296 /nfs/dbraw/zinc/21/32/96/569213296.db2.gz LCODRZVHDHCSPM-WYMPLXKRSA-N -1 0 437.293 6.031 50 30 biogenic IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2C)c1[O-] ZINC000027472019 569213969 /nfs/dbraw/zinc/21/39/69/569213969.db2.gz DEMVFNOLIIQRMV-DHRITJCHSA-N -1 0 431.448 5.875 50 30 IKEARM COc1ccc(/C=C/C(=O)C[C@H](Nc2ccc(C(=O)[O-])cc2)c2ccc(Cl)cc2)cc1 ZINC000002344537 569275461 /nfs/dbraw/zinc/27/54/61/569275461.db2.gz OOPCCSFNEKSCOU-WJYGSIPJSA-N -1 0 435.907 5.873 50 30 IKEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c3=O)c2c1 ZINC000253534154 569284015 /nfs/dbraw/zinc/28/40/15/569284015.db2.gz ZTMKRAFIEVYSGH-FUHWJXTLSA-N -1 0 434.540 5.145 50 30 biogenic IKEARM COc1ccc2[nH]c3c(nc([O-])n(N=C[C@@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c3=O)c2c1 ZINC000253534156 569284067 /nfs/dbraw/zinc/28/40/67/569284067.db2.gz ZTMKRAFIEVYSGH-WMZOPIPTSA-N -1 0 434.540 5.145 50 30 biogenic IKEARM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c([O-])c(Cl)c1 ZINC000019973644 569332302 /nfs/dbraw/zinc/33/23/02/569332302.db2.gz MOEBMQURWFZZQE-UHFFFAOYSA-N -1 0 434.363 5.672 50 30 IKEARM [O-]c1ccc(/N=C\c2cc(Br)ccc2O)cc1-c1nc2cc(Cl)ccc2o1 ZINC000002756268 569420441 /nfs/dbraw/zinc/42/04/41/569420441.db2.gz YHZIJWSHHNLTGE-RMORIDSASA-N -1 0 443.684 6.073 50 30 IKEARM Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c(C#N)c1-c1ccc(Cl)cc1Cl ZINC000002769883 569420646 /nfs/dbraw/zinc/42/06/46/569420646.db2.gz LABFJWDUONOHER-QWHCGFSZSA-N -1 0 435.332 5.508 50 30 IKEARM Cc1ccc2nc(-c3ccc(/N=C/c4cc(C)cc(Br)c4O)cc3[O-])oc2c1 ZINC000003184583 569441398 /nfs/dbraw/zinc/44/13/98/569441398.db2.gz BSLIGPVPIHCSPU-BHGWPJFGSA-N -1 0 437.293 6.036 50 30 IKEARM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(C(F)(F)F)c2)cc1 ZINC000003425960 569450555 /nfs/dbraw/zinc/45/05/55/569450555.db2.gz QZPOJIVWTYMZEB-IBGZPJMESA-N -1 0 443.446 5.858 50 30 IKEARM COc1cccc(COc2ccc(Cl)cc2/N=C\c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000003672349 569456111 /nfs/dbraw/zinc/45/61/11/569456111.db2.gz KJVJXNVYPDUQLS-GATIEOLUSA-N -1 0 436.722 6.691 50 30 IKEARM Cc1ccc(NC(=Nn2c(=S)[n-]nc2Nc2ccc(C)cc2)Nc2ccc(C)cc2)cc1 ZINC000008385069 569462684 /nfs/dbraw/zinc/46/26/84/569462684.db2.gz SXZFKKQKVZNKBY-UHFFFAOYSA-N -1 0 443.580 5.953 50 30 IKEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000008827761 569477674 /nfs/dbraw/zinc/47/76/74/569477674.db2.gz QSCBHLWORUNFBM-GOSISDBHSA-N -1 0 436.876 5.326 50 30 IKEARM COc1ccc(-c2nc(SCc3ccc(-c4ccccc4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040034374 569483215 /nfs/dbraw/zinc/48/32/15/569483215.db2.gz YZYBIGKCZDKHLK-UHFFFAOYSA-N -1 0 425.513 5.276 50 30 IKEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008902671 569484386 /nfs/dbraw/zinc/48/43/86/569484386.db2.gz KXVGCKQUNYHQRK-NRFANRHFSA-N -1 0 447.874 5.130 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008915062 569485510 /nfs/dbraw/zinc/48/55/10/569485510.db2.gz DRUSWDWYHSPSDA-GOSISDBHSA-N -1 0 429.259 5.073 50 30 IKEARM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000008984879 569494782 /nfs/dbraw/zinc/49/47/82/569494782.db2.gz DOBMHMOFJDFBJO-HMAPJEAMSA-N -1 0 444.512 5.164 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1cccs1 ZINC000009046548 569498343 /nfs/dbraw/zinc/49/83/43/569498343.db2.gz MESAEETYMXDSTI-SFHVURJKSA-N -1 0 436.489 5.280 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000009069331 569500001 /nfs/dbraw/zinc/50/00/01/569500001.db2.gz ZSMVMWZZOMPXAK-GOSISDBHSA-N -1 0 442.899 5.335 50 30 IKEARM O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009108765 569501888 /nfs/dbraw/zinc/50/18/88/569501888.db2.gz AVZZHJNMFUSRLU-HXUWFJFHSA-N -1 0 434.835 5.031 50 30 IKEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCc3ccccc3)c2)c1 ZINC000009109684 569501980 /nfs/dbraw/zinc/50/19/80/569501980.db2.gz BWYLRHXGUDXJJC-PCLIKHOPSA-N -1 0 430.533 5.468 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000009144940 569507413 /nfs/dbraw/zinc/50/74/13/569507413.db2.gz XNHVBEDLRGEMGZ-LJQANCHMSA-N -1 0 425.271 5.171 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000009240824 569514653 /nfs/dbraw/zinc/51/46/53/569514653.db2.gz RFTARDFVGPVSQP-HXUWFJFHSA-N -1 0 448.450 5.357 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2sc3cc(Cl)ccc3c2Cl)n1 ZINC000009244734 569515137 /nfs/dbraw/zinc/51/51/37/569515137.db2.gz IXOGOTXDINCQON-NSHDSACASA-N -1 0 425.318 5.006 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000009331650 569523050 /nfs/dbraw/zinc/52/30/50/569523050.db2.gz MYLZHQLBGNDDDQ-HXUWFJFHSA-N -1 0 441.380 5.627 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)o1 ZINC000009334182 569523195 /nfs/dbraw/zinc/52/31/95/569523195.db2.gz RQOJFBYTQYKVCY-HXUWFJFHSA-N -1 0 448.475 5.428 50 30 IKEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 ZINC000009374028 569527086 /nfs/dbraw/zinc/52/70/86/569527086.db2.gz OHYCVEFUXLAKRX-OAQYLSRUSA-N -1 0 437.854 5.271 50 30 IKEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000009763462 569566641 /nfs/dbraw/zinc/56/66/41/569566641.db2.gz NBRIYIPLSNSCLJ-BRJLIKDPSA-N -1 0 445.302 5.725 50 30 IKEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009763869 569566740 /nfs/dbraw/zinc/56/67/40/569566740.db2.gz WHWOLKDIYFNIDC-QGZVFWFLSA-N -1 0 445.327 5.541 50 30 IKEARM CCCCCCCCCCCCCCCCOc1ccc(C(C)=O)cc1S(=O)(=O)[O-] ZINC000101016718 569588195 /nfs/dbraw/zinc/58/81/95/569588195.db2.gz IWSLBKISUIJTCI-UHFFFAOYSA-N -1 0 440.646 6.996 50 30 IKEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795599 518330825 /nfs/dbraw/zinc/33/08/25/518330825.db2.gz KJVZSUHPCRHFSR-QGZVFWFLSA-N -1 0 437.904 5.253 50 30 IKEARM C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)c1 ZINC000064795816 518333630 /nfs/dbraw/zinc/33/36/30/518333630.db2.gz STNSJXAAWSJBBJ-KRWDZBQOSA-N -1 0 437.904 5.253 50 30 IKEARM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000071789534 518644430 /nfs/dbraw/zinc/64/44/30/518644430.db2.gz RPPYCVULPFKBOG-CSHKLQQTSA-N -1 0 440.712 8.285 50 30 biogenic,in-vitro IKEARM C=CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(Cl)cc2)cc1 ZINC000064795587 519045093 /nfs/dbraw/zinc/04/50/93/519045093.db2.gz IENQCVKPSKCBTJ-KRWDZBQOSA-N -1 0 439.920 5.806 50 30 IKEARM C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1OC ZINC000064796042 519048416 /nfs/dbraw/zinc/04/84/16/519048416.db2.gz IKMWEZWHAZNRKU-QGZVFWFLSA-N -1 0 449.528 5.469 50 30 IKEARM C=CCOc1ccc2c(c1)C(=NNc1cccc(C(=O)[O-])c1)c1cc(OCC=C)ccc1-2 ZINC000020615559 519050349 /nfs/dbraw/zinc/05/03/49/519050349.db2.gz OJXBFTFAHHEBGK-UHFFFAOYSA-N -1 0 426.472 5.359 50 30 IKEARM C=CCn1c(SCc2nc(=O)c3sccc3[n-]2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000003308728 519248165 /nfs/dbraw/zinc/24/81/65/519248165.db2.gz XTZJSIZTAIQGFJ-UHFFFAOYSA-N -1 0 437.594 5.019 50 30 IKEARM CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1 ZINC000072118116 519345896 /nfs/dbraw/zinc/34/58/96/519345896.db2.gz ZOPNBMMVVZRSGH-NRFANRHFSA-N -1 0 438.445 6.533 50 30 in-vitro IKEARM CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)[O-] ZINC000060258613 519993472 /nfs/dbraw/zinc/99/34/72/519993472.db2.gz KHICUSAUSRBPJT-LEWJYISDSA-N -1 0 428.610 6.196 50 30 IKEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O ZINC000299738302 520072135 /nfs/dbraw/zinc/07/21/35/520072135.db2.gz RZLVMARTKAKGKZ-UHFFFAOYSA-N -1 0 449.576 5.848 50 30 IKEARM CC/C(=N\OC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)c1ccc(-c2ccccc2F)cc1 ZINC000012369198 520178782 /nfs/dbraw/zinc/17/87/82/520178782.db2.gz SPUSAKBDSCWDTA-YYDJUVGSSA-N -1 0 440.496 5.030 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000100527711 520898585 /nfs/dbraw/zinc/89/85/85/520898585.db2.gz XJSRPZJVDRIRBZ-JJIBRWJFSA-N -1 0 430.320 5.308 50 30 IKEARM CCN1C(=O)/C(=C\c2c(OC)ccc3ccccc32)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000036089885 521515460 /nfs/dbraw/zinc/51/54/60/521515460.db2.gz YSCRMUFMNGTCOT-MDIFQPDJSA-N -1 0 432.501 5.171 50 30 IKEARM CCc1ccc(/N=C2\S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000013597812 523875299 /nfs/dbraw/zinc/87/52/99/523875299.db2.gz LACFZZDKSVRHSI-HNEFAFEWSA-N -1 0 434.561 5.884 50 30 IKEARM Cc1cccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000003066529 524120980 /nfs/dbraw/zinc/12/09/80/524120980.db2.gz BKWKSPDPSSYLHG-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1C ZINC000013193809 524331124 /nfs/dbraw/zinc/33/11/24/524331124.db2.gz UNZDKZVMMLSICX-OAQYLSRUSA-N -1 0 447.512 5.154 50 30 IKEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)Nc2cc(C(F)(F)F)ccc2Cl)n1 ZINC000009730979 524575728 /nfs/dbraw/zinc/57/57/28/524575728.db2.gz YVAVRBQPYZDPOM-UHFFFAOYSA-N -1 0 439.747 5.384 50 30 IKEARM Cc1ccccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1 ZINC000013573843 525219063 /nfs/dbraw/zinc/21/90/63/525219063.db2.gz KLYQHVASGGCTIR-NFFVHWSESA-N -1 0 437.528 5.338 50 30 IKEARM Cc1ccnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)c1 ZINC000012634226 525664341 /nfs/dbraw/zinc/66/43/41/525664341.db2.gz ZIVANBKPGUYQHS-HXUWFJFHSA-N -1 0 439.298 5.480 50 30 IKEARM Cc1ccc(-c2cs/c(=N/N=C/c3cc([N+](=O)[O-])ccc3[O-])n2-c2ccccc2)cc1 ZINC000036056520 525778538 /nfs/dbraw/zinc/77/85/38/525778538.db2.gz FUQQISJJNAQAPM-ULSSEVJHSA-N -1 0 430.489 5.063 50 30 IKEARM Cc1ccc(/N=C2\N=C(SCC(=O)[O-])N(c3cccc(Cl)c3)C23CCCCC3)cc1 ZINC000008702106 525969841 /nfs/dbraw/zinc/96/98/41/525969841.db2.gz WHFNNEVACWCYPG-DAFNUICNSA-N -1 0 441.984 6.075 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1C=NNc1c(Cl)cncc1Cl ZINC000020615373 526323168 /nfs/dbraw/zinc/32/31/68/526323168.db2.gz LRMNSMOMUNAUIQ-JFQJCAQQSA-N -1 0 439.922 5.065 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc32)n1 ZINC000013059261 526426761 /nfs/dbraw/zinc/42/67/61/526426761.db2.gz SBACXLBZOODOAQ-LJQANCHMSA-N -1 0 441.512 5.008 50 30 IKEARM O=c1c(N=Nc2ccc(N=Nc3ccccc3)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005923 526947742 /nfs/dbraw/zinc/94/77/42/526947742.db2.gz QOBBPSGGRWZDCJ-BCBHTFSPSA-N -1 0 444.498 6.321 50 30 IKEARM O=c1c(N=Nc2ccc(Cl)c(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012625313 526949595 /nfs/dbraw/zinc/94/95/95/526949595.db2.gz KYVLZMDRHXGDNK-RRAHZORUSA-N -1 0 442.828 5.578 50 30 IKEARM O=C(C(N=Nc1cc(C(F)(F)F)ccc1Cl)=C([O-])c1cccs1)C(F)(F)F ZINC000020458554 527591082 /nfs/dbraw/zinc/59/10/82/527591082.db2.gz XSUJFRWVKHYNQP-MYKKPKGFSA-N -1 0 428.741 5.203 50 30 IKEARM O=S(=O)(NC1CCCCC1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000000676454 555534650 /nfs/dbraw/zinc/53/46/50/555534650.db2.gz XUFFUKKRWSPSCD-WSDLNYQXSA-N -1 0 427.353 5.061 50 30 IKEARM O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000001087124 555626529 /nfs/dbraw/zinc/62/65/29/555626529.db2.gz NKXLXDMUXLHWPW-FOKLQQMPSA-N -1 0 439.295 5.390 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000001884850 555722222 /nfs/dbraw/zinc/72/22/22/555722222.db2.gz JLWRCZVLHITXIA-FOKLQQMPSA-N -1 0 443.753 6.835 50 30 IKEARM O=C([O-])COc1cccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000002076325 555735963 /nfs/dbraw/zinc/73/59/63/555735963.db2.gz MRYAVTGIDHXNGI-AULJNTNUSA-N -1 0 436.533 5.087 50 30 IKEARM Cc1oc2c(c1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1)c(F)c(F)c(F)c2F ZINC000002153823 555749984 /nfs/dbraw/zinc/74/99/84/555749984.db2.gz YBQHOZVSFGTZIT-UHFFFAOYSA-N -1 0 427.297 5.117 50 30 IKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002290421 555765906 /nfs/dbraw/zinc/76/59/06/555765906.db2.gz PPTRVZYLAACTNX-UHFFFAOYSA-N -1 0 434.580 6.327 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)cc1 ZINC000002592322 555789239 /nfs/dbraw/zinc/78/92/39/555789239.db2.gz ZCJSKXOSCPDSOI-SRZZPIQSSA-N -1 0 431.359 5.255 50 30 IKEARM COc1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4o3)c([O-])c2)cc1Br ZINC000003184465 555895177 /nfs/dbraw/zinc/89/51/77/555895177.db2.gz QSKVIGSLLCJWQV-WYMPLXKRSA-N -1 0 437.293 6.031 50 30 IKEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccncc4)nc3c2)c1[O-] ZINC000003184763 555895312 /nfs/dbraw/zinc/89/53/12/555895312.db2.gz XGXAYELQVGOXSX-LSHDLFTRSA-N -1 0 439.225 5.017 50 30 IKEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000003262373 555910963 /nfs/dbraw/zinc/91/09/63/555910963.db2.gz NJQGLEMIZLJEQA-WGOQTCKBSA-N -1 0 444.560 5.543 50 30 IKEARM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nccs2)c1 ZINC000008384349 556160005 /nfs/dbraw/zinc/16/00/05/556160005.db2.gz WSCAKRWHDMLFCI-IBGZPJMESA-N -1 0 438.505 5.006 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1 ZINC000008385537 556161492 /nfs/dbraw/zinc/16/14/92/556161492.db2.gz CTWBLRNUTHKPTJ-PYCFMQQDSA-N -1 0 434.536 5.401 50 30 IKEARM Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1 ZINC000008664871 556197667 /nfs/dbraw/zinc/19/76/67/556197667.db2.gz VSWBBTXZCYJFAC-HMAPJEAMSA-N -1 0 444.512 5.164 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3cccs3)sc2c1 ZINC000008740839 556206660 /nfs/dbraw/zinc/20/66/60/556206660.db2.gz KESLFXKGVCKTDC-SFHVURJKSA-N -1 0 436.514 5.296 50 30 aggregator IKEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008817352 556218000 /nfs/dbraw/zinc/21/80/00/556218000.db2.gz OFUDCQMFADEAGB-INIZCTEOSA-N -1 0 431.300 5.233 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)cc1Br ZINC000009087200 556245482 /nfs/dbraw/zinc/24/54/82/556245482.db2.gz SEMTVWWKQIUVRI-SRZZPIQSSA-N -1 0 447.358 5.048 50 30 IKEARM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009110963 556247760 /nfs/dbraw/zinc/24/77/60/556247760.db2.gz RRJSWOPLLUZWEN-NRFANRHFSA-N -1 0 437.854 5.271 50 30 IKEARM Cc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)[O-] ZINC000009265121 556270797 /nfs/dbraw/zinc/27/07/97/556270797.db2.gz DOAYMSNAJIYSMX-OPEKNORGSA-N -1 0 446.385 5.165 50 30 IKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000009316287 556280369 /nfs/dbraw/zinc/28/03/69/556280369.db2.gz RCNXCFORKZLNFB-WGOQTCKBSA-N -1 0 444.560 5.856 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000009763880 556308582 /nfs/dbraw/zinc/30/85/82/556308582.db2.gz DYCLQCJUNQRXSY-IBGZPJMESA-N -1 0 425.271 5.171 50 30 IKEARM Cc1cccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000030856252 556510079 /nfs/dbraw/zinc/51/00/79/556510079.db2.gz GFJYKBLHWAIHHV-ZBNITPKASA-N -1 0 428.513 5.497 50 30 IKEARM COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Cl)c1[O-] ZINC000015227516 556512345 /nfs/dbraw/zinc/51/23/45/556512345.db2.gz APIQWYQWALTPTD-RWPZCVJISA-N -1 0 428.875 6.603 50 30 IKEARM CC(C)(C)c1ccc(-c2nc3ccc(/N=C/c4cc(Cl)cc([N+](=O)[O-])c4[O-])cc3o2)cc1 ZINC000003102932 556522537 /nfs/dbraw/zinc/52/25/37/556522537.db2.gz GVVBSPGXGWDGDP-LGJNPRDNSA-N -1 0 449.894 6.810 50 30 IKEARM O=C([O-])[C@H]1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccc(Cl)cc2)S1 ZINC000032109896 556530356 /nfs/dbraw/zinc/53/03/56/556530356.db2.gz HLPZEZRNGAXCJH-MZJKWXHVSA-N -1 0 447.000 5.353 50 30 IKEARM CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)S2)cc1 ZINC000016161397 556586364 /nfs/dbraw/zinc/58/63/64/556586364.db2.gz FUSNXUJZFDXTQJ-HYARGMPZSA-N -1 0 445.544 5.246 50 30 IKEARM CCCCCCCCCCCCCCCCCCNC(C)=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000100669970 556642279 /nfs/dbraw/zinc/64/22/79/556642279.db2.gz GZNBLMZWYPBOKI-QURGRASLSA-N -1 0 435.653 5.820 50 30 IKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1ccc(Cl)cc1Cl ZINC000016996428 556652309 /nfs/dbraw/zinc/65/23/09/556652309.db2.gz WUKGEGYYPNFTSF-UFWORHAWSA-N -1 0 428.142 5.559 50 30 IKEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N ZINC000100742528 556659941 /nfs/dbraw/zinc/65/99/41/556659941.db2.gz UVAJZDIKUDVWRW-SANMLTNESA-N -1 0 434.499 5.261 50 30 IKEARM Cc1ccc2c(c1)c1c3n2CCN(C/C(=N/[O-])c2ccc(Br)cc2)[C@@H]3CCC1 ZINC000019595372 556830596 /nfs/dbraw/zinc/83/05/96/556830596.db2.gz DVMIVQQSTIZTJJ-IVYNLYIOSA-N -1 0 438.369 5.284 50 30 IKEARM Cc1ccc2c(c1)c1c3n2CCN(C/C(=N/[O-])c2ccc(Br)cc2)[C@H]3CCC1 ZINC000019595373 556830754 /nfs/dbraw/zinc/83/07/54/556830754.db2.gz DVMIVQQSTIZTJJ-WTALZMIHSA-N -1 0 438.369 5.284 50 30 IKEARM CCCCCCCCCCCCCCCCCOc1ccc2c(ccc(C(=O)[O-])c2O)c1 ZINC000070664672 556877185 /nfs/dbraw/zinc/87/71/85/556877185.db2.gz RGGSYEYHPYDYLU-UHFFFAOYSA-N -1 0 442.640 8.494 50 30 biogenic IKEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1CSc1nc2ccccc2s1 ZINC000020258674 557003771 /nfs/dbraw/zinc/00/37/71/557003771.db2.gz LRTHJUUMRZOLAX-ZRDIBKRKSA-N -1 0 433.554 6.199 50 30 IKEARM CCCCC(=O)[N-]C(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000098049070 557048840 /nfs/dbraw/zinc/04/88/40/557048840.db2.gz LPLINXCCTVWIIL-UHFFFAOYSA-N -1 0 426.279 5.124 50 30 IKEARM O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1cc(Cl)cc(Br)c1[O-] ZINC000033348147 557122921 /nfs/dbraw/zinc/12/29/21/557122921.db2.gz JHOPXYJZQZLVBC-AWNIVKPZSA-N -1 0 444.137 5.353 50 30 IKEARM [O-]c1c(Br)cc(/C=N/c2ccc3c4c(cccc42)CC3)c(O)c1Br ZINC000096509943 557202272 /nfs/dbraw/zinc/20/22/72/557202272.db2.gz OBDINIJNQDRXNW-LSFURLLWSA-N -1 0 447.126 5.625 50 30 IKEARM CCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000101081409 557230112 /nfs/dbraw/zinc/23/01/12/557230112.db2.gz XQEHCVCZTGGBMR-RVIYGNEXSA-N -1 0 437.348 5.722 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl ZINC000100005516 557236923 /nfs/dbraw/zinc/23/69/23/557236923.db2.gz GFJHWYPYBZFANQ-JJIBRWJFSA-N -1 0 430.320 5.308 50 30 IKEARM O=C1C(=O)N(c2nc3ccccc3s2)[C@H](c2ccccn2)C1=C([O-])c1ccc(Cl)cc1 ZINC000018140180 557242545 /nfs/dbraw/zinc/24/25/45/557242545.db2.gz XAEITZFOJLNUGH-LJQANCHMSA-N -1 0 447.903 5.128 50 30 IKEARM CC[C@H](C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c(O)c1 ZINC000018192895 557246994 /nfs/dbraw/zinc/24/69/94/557246994.db2.gz RTRFFZMSJVVNDA-WBILBPDKSA-N -1 0 438.365 6.715 50 30 IKEARM O=c1[nH][nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196355 557247890 /nfs/dbraw/zinc/24/78/90/557247890.db2.gz SBOCGPAZOOCTHW-VXJOIVPMSA-N -1 0 448.331 5.147 50 30 IKEARM O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1)c1ccc(Cl)cc1Cl ZINC000012353270 557270731 /nfs/dbraw/zinc/27/07/31/557270731.db2.gz XNPAWQZQAVMGLV-FOKLQQMPSA-N -1 0 430.247 5.610 50 30 IKEARM Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000100944667 557279414 /nfs/dbraw/zinc/27/94/14/557279414.db2.gz KSJYUJRNBIRKMZ-BHGWPJFGSA-N -1 0 440.728 6.410 50 30 IKEARM Cc1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000100145057 557334583 /nfs/dbraw/zinc/33/45/83/557334583.db2.gz WYDWSLXKZMJAJY-XIQMRYHBSA-N -1 0 440.455 5.086 50 30 IKEARM Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102498608 557336588 /nfs/dbraw/zinc/33/65/88/557336588.db2.gz LLWBFZLYYIWVKT-ASBZNUFUSA-N -1 0 446.553 5.601 50 30 IKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102588779 557356355 /nfs/dbraw/zinc/35/63/55/557356355.db2.gz SIZHNAVGSGBRMV-JBCNATCCSA-N -1 0 448.862 5.183 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccccc3F)sc2c1 ZINC000102800576 557390542 /nfs/dbraw/zinc/39/05/42/557390542.db2.gz XZQOAGHGJHTIHM-NHFXJNLRSA-N -1 0 448.475 5.217 50 30 IKEARM Cc1ccccc1-c1nc2cc(/N=C/c3cc(Cl)cc(Br)c3[O-])ccc2o1 ZINC000003113240 557390543 /nfs/dbraw/zinc/39/05/43/557390543.db2.gz RWRHIBWDHVAQRP-BHGWPJFGSA-N -1 0 441.712 6.675 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccco3)sc2c1 ZINC000102876307 557395564 /nfs/dbraw/zinc/39/55/64/557395564.db2.gz FULXJBHGTYQXPN-YDJIHCHBSA-N -1 0 448.475 5.217 50 30 IKEARM CCN1C(=O)/C(=C/c2c(OC)ccc3ccccc32)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100309461 557398990 /nfs/dbraw/zinc/39/89/90/557398990.db2.gz YSCRMUFMNGTCOT-YCBMQGOFSA-N -1 0 432.501 5.171 50 30 IKEARM COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ccccc2)cc1 ZINC000104128822 557451161 /nfs/dbraw/zinc/45/11/61/557451161.db2.gz WKNZYFPSUUJKKD-PCLIKHOPSA-N -1 0 428.448 5.302 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104240400 557453314 /nfs/dbraw/zinc/45/33/14/557453314.db2.gz IRDOUFISEIOTJK-WOOAAIBNSA-N -1 0 425.271 5.015 50 30 IKEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104240395 557453406 /nfs/dbraw/zinc/45/34/06/557453406.db2.gz IRDOUFISEIOTJK-LFVOPCPISA-N -1 0 425.271 5.015 50 30 IKEARM N#Cc1c(-c2ccc(S(=O)(=O)[O-])cc2)cc(-c2ccccc2)c(O)c1-c1ccccc1 ZINC000003107071 557842278 /nfs/dbraw/zinc/84/22/78/557842278.db2.gz NKWVZIKBSQTBKU-UHFFFAOYSA-N -1 0 427.481 5.512 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccc(Cl)c2)no1 ZINC000008827767 562964499 /nfs/dbraw/zinc/96/44/99/562964499.db2.gz CKBMRUVXIVHHLM-HXUWFJFHSA-N -1 0 434.835 5.166 50 30 IKEARM COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1CSCC(=O)[O-] ZINC000012798659 562983158 /nfs/dbraw/zinc/98/31/58/562983158.db2.gz DFRCOIFDFIWMRV-UKTHLTGXSA-N -1 0 448.540 5.488 50 30 IKEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1C1CCCCC1 ZINC000001043293 568654112 /nfs/dbraw/zinc/65/41/12/568654112.db2.gz XZUDTLRHINCAOX-UHFFFAOYSA-N -1 0 437.352 5.139 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1 ZINC000015135280 568664077 /nfs/dbraw/zinc/66/40/77/568664077.db2.gz YZYMSUGUDVWGKE-DHRITJCHSA-N -1 0 425.400 5.718 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1[O-] ZINC000015134939 568664185 /nfs/dbraw/zinc/66/41/85/568664185.db2.gz ZFMBJWANEMHFFS-BHGWPJFGSA-N -1 0 437.839 5.830 50 30 IKEARM Cc1c(C#N)c(Sc2ccccc2[N-]S(=O)(=O)c2ccccc2)nc2ccccc12 ZINC000001324184 568779694 /nfs/dbraw/zinc/77/96/94/568779694.db2.gz XKLASVHHTUXVMY-UHFFFAOYSA-N -1 0 431.542 5.367 50 30 IKEARM C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccccc1 ZINC000015084773 568828069 /nfs/dbraw/zinc/82/80/69/568828069.db2.gz GROROKZJBYQEDS-MRXNPFEDSA-N -1 0 435.501 5.161 50 30 IKEARM CCCCCCCCCCCCOc1ccccc1[N-]S(=O)(=O)c1cccc(N)c1 ZINC000100813472 568843362 /nfs/dbraw/zinc/84/33/62/568843362.db2.gz SGJFZXICOQEXOO-UHFFFAOYSA-N -1 0 432.630 6.369 50 30 IKEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000006283042 568881851 /nfs/dbraw/zinc/88/18/51/568881851.db2.gz VFYROTRSQQWLQJ-OAQYLSRUSA-N -1 0 437.854 5.271 50 30 IKEARM CCCCCCCN1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000001796402 568908222 /nfs/dbraw/zinc/90/82/22/568908222.db2.gz MGOYZVKDBVPYIH-HAVVHWLPSA-N -1 0 443.547 5.326 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1[O-] ZINC000252596011 569193206 /nfs/dbraw/zinc/19/32/06/569193206.db2.gz CFKLCGMKDSMTPD-UHFFFAOYSA-N -1 0 437.839 5.911 50 30 IKEARM Cc1cc2nc(-c3cccc(N=Cc4cc(Cl)cc([N+](=O)[O-])c4[O-])c3C)oc2c(C)c1 ZINC000252606507 569194546 /nfs/dbraw/zinc/19/45/46/569194546.db2.gz GSYULFHLJQLGPA-UHFFFAOYSA-N -1 0 435.867 6.438 50 30 IKEARM O=C([O-])COc1cccc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000252621053 569201593 /nfs/dbraw/zinc/20/15/93/569201593.db2.gz MRYAVTGIDHXNGI-QGJBXVFPSA-N -1 0 436.533 5.087 50 30 IKEARM Cc1cccc2oc(-c3cc(N=Cc4ccc(-c5cccc(Cl)c5)o4)ccc3[O-])nc21 ZINC000252623184 569202177 /nfs/dbraw/zinc/20/21/77/569202177.db2.gz OLWURIXSGARMNR-UHFFFAOYSA-N -1 0 428.875 7.173 50 30 IKEARM Cc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c(C)c1 ZINC000252627100 569203425 /nfs/dbraw/zinc/20/34/25/569203425.db2.gz RMFGNKVKJRYHBB-UHFFFAOYSA-N -1 0 432.392 5.384 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000252643818 569209454 /nfs/dbraw/zinc/20/94/54/569209454.db2.gz ZXFFUMKBNARTBI-UHFFFAOYSA-N -1 0 429.427 5.020 50 30 IKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003114238 569213264 /nfs/dbraw/zinc/21/32/64/569213264.db2.gz UEMDPPQZVQJQIL-KIBLKLHPSA-N -1 0 439.830 6.269 50 30 IKEARM COc1ccc(OC)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000027500975 569216598 /nfs/dbraw/zinc/21/65/98/569216598.db2.gz JABYZJGAGKZANA-ZMOGYAJESA-N -1 0 426.856 5.312 50 30 IKEARM CCc1c(C)sc([N-]C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)c1C#N ZINC000002287148 569264016 /nfs/dbraw/zinc/26/40/16/569264016.db2.gz QQJMWZAWFMQUCY-UHFFFAOYSA-N -1 0 435.393 5.153 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(Br)cc1 ZINC000254700523 569273958 /nfs/dbraw/zinc/27/39/58/569273958.db2.gz CVXMCWODKNBQFO-UHFFFAOYSA-N -1 0 433.925 5.430 50 30 IKEARM CCCCCCCc1c(C#N)c(=O)oc2c(Br)c([O-])c(Br)cc12 ZINC000253470600 569282476 /nfs/dbraw/zinc/28/24/76/569282476.db2.gz NASLVJKXGCCATF-UHFFFAOYSA-N -1 0 443.135 5.408 50 30 IKEARM O=S(=O)([O-])CCCN1c2cc(-c3ccccc3)ccc2O/C1=C/C=Nc1ccccc1 ZINC000334157151 569285687 /nfs/dbraw/zinc/28/56/87/569285687.db2.gz JNVLGWGAWCKESX-SDHMEQEXSA-N -1 0 434.517 5.074 50 30 IKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(N2CCOCC2)c(Br)c1 ZINC000585655921 569290057 /nfs/dbraw/zinc/29/00/57/569290057.db2.gz VVQVMASNFFURGK-UFFVCSGVSA-N -1 0 430.129 5.049 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000096562002 569401022 /nfs/dbraw/zinc/40/10/22/569401022.db2.gz OZQVSUJOSJMMDH-FOKLQQMPSA-N -1 0 427.685 6.367 50 30 IKEARM O=C1c2cc(Cl)ccc2O/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000299738157 569408502 /nfs/dbraw/zinc/40/85/02/569408502.db2.gz CJVGFLPKZPKSOT-ACAGNQJTSA-N -1 0 430.479 5.187 50 30 IKEARM CCCCn1c(/N=C/c2ccc(C(=O)[O-])cc2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000002575409 569409911 /nfs/dbraw/zinc/40/99/11/569409911.db2.gz OPWLVZXVQZNLKG-AJBULDERSA-N -1 0 447.538 6.943 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(I)cc1 ZINC000003115099 569440468 /nfs/dbraw/zinc/44/04/68/569440468.db2.gz KYNKJWCMAHTUDW-REZTVBANSA-N -1 0 436.474 5.163 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1 ZINC000003114608 569440488 /nfs/dbraw/zinc/44/04/88/569440488.db2.gz ZNXKIGHBINIOJX-AUEPDCJTSA-N -1 0 428.673 5.762 50 30 IKEARM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003144741 569440854 /nfs/dbraw/zinc/44/08/54/569440854.db2.gz DIDHTVRLJXPKDA-LSHDLFTRSA-N -1 0 438.783 5.421 50 30 IKEARM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccccc1C(F)(F)F ZINC000003337349 569446712 /nfs/dbraw/zinc/44/67/12/569446712.db2.gz VIXJPSZTRQLLKH-UHFFFAOYSA-N -1 0 437.283 5.544 50 30 IKEARM C[C@H](Sc1cc(/C=C/c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n21)C(=O)[O-] ZINC000003418719 569450058 /nfs/dbraw/zinc/45/00/58/569450058.db2.gz RXRSUOZBWZZOHT-MRZGDXHCSA-N -1 0 433.920 5.748 50 30 IKEARM N#C[C@@H](c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1Cl ZINC000003447680 569451432 /nfs/dbraw/zinc/45/14/32/569451432.db2.gz SHPFHBBTSCCCJQ-HNNXBMFYSA-N -1 0 436.842 5.214 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000008743984 569473028 /nfs/dbraw/zinc/47/30/28/569473028.db2.gz SJAHVJFTNQWEOL-SFHVURJKSA-N -1 0 429.259 5.073 50 30 IKEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000008837563 569478259 /nfs/dbraw/zinc/47/82/59/569478259.db2.gz VXBSRSYNUKZIOX-HXUWFJFHSA-N -1 0 448.475 5.428 50 30 IKEARM COc1ccc(-c2nc(NCCC(c3ccccc3)c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000040129974 569490201 /nfs/dbraw/zinc/49/02/01/569490201.db2.gz FLGNWVLBBOPLJO-UHFFFAOYSA-N -1 0 436.515 5.364 50 30 IKEARM CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042016 569497660 /nfs/dbraw/zinc/49/76/60/569497660.db2.gz WLCREAIJQGSTHR-UHFFFAOYSA-N -1 0 446.576 5.698 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009065344 569499651 /nfs/dbraw/zinc/49/96/51/569499651.db2.gz DZXMMRFUGSBWQO-JOCHJYFZSA-N -1 0 448.906 5.305 50 30 IKEARM CCOc1ccc2ccccc2c1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000009076064 569500326 /nfs/dbraw/zinc/50/03/26/569500326.db2.gz MYOJNBBTEKBGAU-YCBMQGOFSA-N -1 0 432.501 5.171 50 30 IKEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccccc2)cc1 ZINC000009086258 569500618 /nfs/dbraw/zinc/50/06/18/569500618.db2.gz BSYQYOZIPXRRSY-NRFANRHFSA-N -1 0 426.497 5.388 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009239784 569514611 /nfs/dbraw/zinc/51/46/11/569514611.db2.gz DZXMMRFUGSBWQO-QFIPXVFZSA-N -1 0 448.906 5.305 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccco3)sc2c1 ZINC000009354341 569525037 /nfs/dbraw/zinc/52/50/37/569525037.db2.gz DSGFOHUFBCJRFX-HXUWFJFHSA-N -1 0 448.475 5.374 50 30 IKEARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1 ZINC000009425475 569533173 /nfs/dbraw/zinc/53/31/73/569533173.db2.gz LQDRZVCGGXNGSL-QQXSKIMKSA-N -1 0 440.528 5.592 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000009463989 569537547 /nfs/dbraw/zinc/53/75/47/569537547.db2.gz LDDROXNLIOQZAQ-FQEVSTJZSA-N -1 0 448.500 5.444 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000009471323 569538993 /nfs/dbraw/zinc/53/89/93/569538993.db2.gz RIBUWDHKJOHVJO-SFHVURJKSA-N -1 0 429.259 5.073 50 30 IKEARM CCCCCCCOP([O-])(=NS(=O)(=O)c1ccccc1)OCCCCCCC ZINC000409415935 569588106 /nfs/dbraw/zinc/58/81/06/569588106.db2.gz CMHSYPZOTJOBLQ-UHFFFAOYSA-N -1 0 433.551 6.288 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000102502396 518202369 /nfs/dbraw/zinc/20/23/69/518202369.db2.gz ROMUWBVABRQNOU-NHFXJNLRSA-N -1 0 442.273 5.759 50 30 IKEARM CC(C)(C)c1cc(/C=N/C(C(=O)[O-])(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000043763960 518990558 /nfs/dbraw/zinc/99/05/58/518990558.db2.gz KISOGYZKVFARFS-NDZAJKAJSA-N -1 0 443.587 6.435 50 30 IKEARM C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)[O-])c2-c1ccc(Cl)cc1 ZINC000064795514 519072747 /nfs/dbraw/zinc/07/27/47/519072747.db2.gz WSKHQDMOGCCFJC-INIZCTEOSA-N -1 0 439.920 5.806 50 30 IKEARM CCCC(=O)Nc1cc(/N=C/c2cc(Cl)cc(Br)c2[O-])ccc1Cl ZINC000013942263 519877017 /nfs/dbraw/zinc/87/70/17/519877017.db2.gz OZEHFIHVJFPIJR-ZVBGSRNCSA-N -1 0 430.129 5.951 50 30 IKEARM CCCCCCCCCCCCCCCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)[O-] ZINC000060258620 519992124 /nfs/dbraw/zinc/99/21/24/519992124.db2.gz KHICUSAUSRBPJT-NHCUHLMSSA-N -1 0 428.610 6.196 50 30 IKEARM CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000078921851 520000417 /nfs/dbraw/zinc/00/04/17/520000417.db2.gz RMMSTJFHPLJJDS-HTXNQAPBSA-N -1 0 433.589 7.553 50 30 IKEARM CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-] ZINC000082025688 520000661 /nfs/dbraw/zinc/00/06/61/520000661.db2.gz STBNMQCNTARJSS-UHFFFAOYSA-N -1 0 443.606 6.702 50 30 IKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002317441 520031316 /nfs/dbraw/zinc/03/13/16/520031316.db2.gz YJLAKZVECHTKAH-UHFFFAOYSA-N -1 0 446.551 5.586 50 30 IKEARM CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1 ZINC000013096896 520102035 /nfs/dbraw/zinc/10/20/35/520102035.db2.gz ZHYWUMBYTAUXCJ-UKTHLTGXSA-N -1 0 442.577 5.868 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000012275755 520897652 /nfs/dbraw/zinc/89/76/52/520897652.db2.gz KRUWIPOGLWUNPA-XIEYBQDHSA-N -1 0 444.347 5.616 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21 ZINC000012275662 520899023 /nfs/dbraw/zinc/89/90/23/520899023.db2.gz CXBLCLNZQRAKOM-QYQHSDTDSA-N -1 0 425.517 5.462 50 30 IKEARM COc1cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)ccc1SCC(=O)[O-] ZINC000058161320 522050826 /nfs/dbraw/zinc/05/08/26/522050826.db2.gz RSQQZHUBFXJMMR-ACCUITESSA-N -1 0 434.513 5.347 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1OCc1ccccc1 ZINC000002695951 523455757 /nfs/dbraw/zinc/45/57/57/523455757.db2.gz MCLSZYHOJNIQLB-MFKUBSTISA-N -1 0 430.533 5.386 50 30 IKEARM CCc1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000012353219 524060829 /nfs/dbraw/zinc/06/08/29/524060829.db2.gz RDJZNYJIZABNIN-FSJBWODESA-N -1 0 432.392 5.330 50 30 IKEARM C[C@H]1CCc2[nH]c3ccc(C([O-])=C(C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133649 524432878 /nfs/dbraw/zinc/43/28/78/524432878.db2.gz XNCFSDXCKWWEHX-VBKZILBWSA-N -1 0 445.975 6.560 50 30 IKEARM C[C@@H]1CCc2[nH]c3ccc(C([O-])=C(C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133650 524718913 /nfs/dbraw/zinc/71/89/13/524718913.db2.gz XNCFSDXCKWWEHX-VLIAUNLRSA-N -1 0 445.975 6.560 50 30 IKEARM Cc1ccc([NH+]=C([O-])Nc2ccc3nc([N-]S(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000013349256 524912533 /nfs/dbraw/zinc/91/25/33/524912533.db2.gz SNUPQVMRLMCUHB-UHFFFAOYSA-N -1 0 438.534 5.063 50 30 IKEARM Cc1ccc(-c2noc(C(C#N)=C([O-])c3nc(-c4ccccc4)n4c3CCCCC4)n2)cc1 ZINC000040150550 525883386 /nfs/dbraw/zinc/88/33/86/525883386.db2.gz GJPGIKSTAJPXLO-FQEVSTJZSA-N -1 0 437.503 5.125 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000001051560 526324712 /nfs/dbraw/zinc/32/47/12/526324712.db2.gz KJQGDAZHOAUSFX-AUEPDCJTSA-N -1 0 428.673 5.762 50 30 IKEARM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000000850671 526324983 /nfs/dbraw/zinc/32/49/83/526324983.db2.gz OEBKJALWIHQWQI-AUEPDCJTSA-N -1 0 428.673 5.762 50 30 IKEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc32)n1 ZINC000013059259 526400828 /nfs/dbraw/zinc/40/08/28/526400828.db2.gz SBACXLBZOODOAQ-IBGZPJMESA-N -1 0 441.512 5.008 50 30 IKEARM O=[N+]([O-])c1ccc(N=NC2CCCCCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012637066 527366681 /nfs/dbraw/zinc/36/66/81/527366681.db2.gz DOXSEAGNLBJADR-UHFFFAOYSA-N -1 0 436.921 5.171 50 30 IKEARM O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671129 527573013 /nfs/dbraw/zinc/57/30/13/527573013.db2.gz HLBRGVKRZQSQHB-UHFFFAOYSA-N -1 0 442.118 5.225 50 30 IKEARM O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1[O-] ZINC000033702904 527655871 /nfs/dbraw/zinc/65/58/71/527655871.db2.gz OXJNAMHGUAYTFA-AQTBWJFISA-N -1 0 436.507 6.446 50 30 IKEARM Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000002071763 555734808 /nfs/dbraw/zinc/73/48/08/555734808.db2.gz GXSIWCPEZCCAAE-FOKLQQMPSA-N -1 0 432.392 5.384 50 30 IKEARM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000002695937 555799770 /nfs/dbraw/zinc/79/97/70/555799770.db2.gz LGYHSGZFCNGXQQ-WPWMEQJKSA-N -1 0 442.588 6.366 50 30 IKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)c1[O-] ZINC000003656903 555944579 /nfs/dbraw/zinc/94/45/79/555944579.db2.gz JPIRSKPLHLSVJU-SSDVNMTOSA-N -1 0 438.237 5.622 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc2ccccc2c1 ZINC000002791306 556143880 /nfs/dbraw/zinc/14/38/80/556143880.db2.gz DFAUTIDWMLWHAC-BRJLIKDPSA-N -1 0 440.475 5.127 50 30 IKEARM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nccs2)c1 ZINC000008384348 556160023 /nfs/dbraw/zinc/16/00/23/556160023.db2.gz WSCAKRWHDMLFCI-LJQANCHMSA-N -1 0 438.505 5.006 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1[O-] ZINC000008386648 556162183 /nfs/dbraw/zinc/16/21/83/556162183.db2.gz GVJWOAQHORDAQX-AFUMVMLFSA-N -1 0 431.448 5.820 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008996291 556239986 /nfs/dbraw/zinc/23/99/86/556239986.db2.gz GFZGGNOCYASFLQ-JOCHJYFZSA-N -1 0 448.906 5.305 50 30 IKEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc1OCc1ccccc1 ZINC000009013313 556240874 /nfs/dbraw/zinc/24/08/74/556240874.db2.gz NLZJLZCLMHGDIX-MFKUBSTISA-N -1 0 430.533 5.386 50 30 IKEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)c1 ZINC000009014027 556241154 /nfs/dbraw/zinc/24/11/54/556241154.db2.gz VHSDPQSZHHCCRF-UFFVCSGVSA-N -1 0 435.322 5.179 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000009046271 556242835 /nfs/dbraw/zinc/24/28/35/556242835.db2.gz VXDXCRGRXUBKCO-HXUWFJFHSA-N -1 0 448.450 5.357 50 30 IKEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 ZINC000009088298 556245873 /nfs/dbraw/zinc/24/58/73/556245873.db2.gz UHJOYOBMIXYUGW-MFKUBSTISA-N -1 0 446.532 5.086 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000009108825 556247065 /nfs/dbraw/zinc/24/70/65/556247065.db2.gz WPOXPGJSMHNBDH-HXUWFJFHSA-N -1 0 441.380 5.627 50 30 IKEARM Cc1nn(-c2ccccc2)c(C)c1C=Nn1c(=S)[n-]nc1-c1ccc(C(C)(C)C)cc1 ZINC000009319462 556280673 /nfs/dbraw/zinc/28/06/73/556280673.db2.gz REJRUZRZEKNGGI-MFKUBSTISA-N -1 0 430.581 5.590 50 30 IKEARM Cc1cc2c(cc1C)N[C@@H](c1cc(Cl)cc(Cl)c1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000009465434 556293130 /nfs/dbraw/zinc/29/31/30/556293130.db2.gz NXGKLYDNEOFGNI-NRFANRHFSA-N -1 0 431.363 6.538 50 30 IKEARM CCC(=Nc1ccc(OC)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000013765611 556302824 /nfs/dbraw/zinc/30/28/24/556302824.db2.gz LVIVRHLTRAQGTI-AFUMVMLFSA-N -1 0 446.454 5.334 50 30 IKEARM O=C([O-])COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000013942054 556339337 /nfs/dbraw/zinc/33/93/37/556339337.db2.gz MRYAVTGIDHXNGI-PSYZWBJOSA-N -1 0 436.533 5.087 50 30 IKEARM COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013943302 556340660 /nfs/dbraw/zinc/34/06/60/556340660.db2.gz LSXATXKKAPZBLS-ZBNITPKASA-N -1 0 444.512 5.198 50 30 IKEARM CC/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2sc1=O)=N\Nc1ccccc1 ZINC000016102015 556582972 /nfs/dbraw/zinc/58/29/72/556582972.db2.gz HJAICFUYAHCUIH-YXMXGMKXSA-N -1 0 428.557 6.367 50 30 IKEARM O=C([N-]c1nnc(S(=O)(=O)Cc2ccccc2)s1)c1sc2ccccc2c1Cl ZINC000017044524 556654071 /nfs/dbraw/zinc/65/40/71/556654071.db2.gz RDWOTVRJFMFYDZ-UHFFFAOYSA-N -1 0 449.966 5.016 50 30 IKEARM CCCc1cc2c3c(c(=O)oc2c(C(=O)/C=C/c2cc(OC)cc(OC)c2)c1[O-])CCCC3 ZINC000011866522 556666739 /nfs/dbraw/zinc/66/67/39/556666739.db2.gz BJMHFODKSBTTIZ-ZHACJKMWSA-N -1 0 448.515 5.243 50 30 IKEARM Cc1ccc2nc(-c3cc(/N=C\c4ccc(OCc5ccccc5)cc4)ccc3[O-])oc2c1 ZINC000018066319 556682739 /nfs/dbraw/zinc/68/27/39/556682739.db2.gz XKJWGLWDKVKGIC-RHANQZHGSA-N -1 0 434.495 6.838 50 30 IKEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1 ZINC000018066734 556682784 /nfs/dbraw/zinc/68/27/84/556682784.db2.gz KMEYMSQDMVWWCJ-XAYXJRQQSA-N -1 0 441.491 5.168 50 30 IKEARM CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000018101690 556683880 /nfs/dbraw/zinc/68/38/80/556683880.db2.gz RAEUCTGMDXTYNO-MFKUBSTISA-N -1 0 432.867 5.535 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-] ZINC000003114337 556685960 /nfs/dbraw/zinc/68/59/60/556685960.db2.gz XPIIILUAORFPGR-VULFUBBASA-N -1 0 445.475 6.165 50 30 IKEARM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cccc(-c2nc3ccccc3o2)c1 ZINC000003114654 556686165 /nfs/dbraw/zinc/68/61/65/556686165.db2.gz WPZZTCMQQAJIND-FOKLQQMPSA-N -1 0 427.685 6.367 50 30 IKEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000003115497 556721491 /nfs/dbraw/zinc/72/14/91/556721491.db2.gz RQYFPRUDFYKMSD-BHGWPJFGSA-N -1 0 437.908 6.598 50 30 IKEARM N#Cc1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc2c1CCCCCCCCCC2 ZINC000004650770 556854760 /nfs/dbraw/zinc/85/47/60/556854760.db2.gz CPTZNPORQSWBKT-XTCWOQMQSA-N -1 0 428.598 5.525 50 30 IKEARM CCCCCCn1c2ccccc2nc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000019802676 556917738 /nfs/dbraw/zinc/91/77/38/556917738.db2.gz QEDLGKNJIKHLDF-LPYMAVHISA-N -1 0 445.317 5.744 50 30 IKEARM S=c1[n-]nc(-c2ccccc2Br)n1N=Cc1ccccc1Br ZINC000019879340 556936508 /nfs/dbraw/zinc/93/65/08/556936508.db2.gz ZRHLTZBCSOPSEA-GIJQJNRQSA-N -1 0 438.148 5.015 50 30 IKEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-] ZINC000014922968 557121313 /nfs/dbraw/zinc/12/13/13/557121313.db2.gz YSJLATCGOPKBCC-YSURURNPSA-N -1 0 441.802 5.660 50 30 IKEARM COc1cc(/N=C/c2cc(Br)cc(Cl)c2[O-])ccc1NC(=O)c1ccco1 ZINC000098087275 557123800 /nfs/dbraw/zinc/12/38/00/557123800.db2.gz PMSZPJFLCGMBSG-LSHDLFTRSA-N -1 0 449.688 5.413 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000000707463 557140697 /nfs/dbraw/zinc/14/06/97/557140697.db2.gz SXORILIGIJBYLH-FQEVSTJZSA-N -1 0 441.380 5.627 50 30 IKEARM CCCCCCCCOc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)cc1 ZINC000218122564 557177085 /nfs/dbraw/zinc/17/70/85/557177085.db2.gz QMLUFQQSSSFIAW-UHFFFAOYSA-N -1 0 445.519 6.675 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(OC(F)(F)F)cc1 ZINC000101055256 557217273 /nfs/dbraw/zinc/21/72/73/557217273.db2.gz AQAJMQBTPKLOKE-IFRROFPPSA-N -1 0 439.025 5.566 50 30 IKEARM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=O)/C=C/c1c(O)ccc2ccccc21 ZINC000025586177 557217673 /nfs/dbraw/zinc/21/76/73/557217673.db2.gz XOEGCFSJMAPYHG-FMIVXFBMSA-N -1 0 445.500 6.167 50 30 IKEARM COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1O ZINC000100067151 557223135 /nfs/dbraw/zinc/22/31/35/557223135.db2.gz BMWHCJOXCXPZEN-BHGWPJFGSA-N -1 0 428.275 5.479 50 30 IKEARM CCCCCCCCCCCCNC(=O)c1cc(Br)c2ccccc2c1[O-] ZINC000100072007 557240001 /nfs/dbraw/zinc/24/00/01/557240001.db2.gz CGGGGQNSARMICB-UHFFFAOYSA-N -1 0 434.418 6.959 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1Cl ZINC000100149538 557243342 /nfs/dbraw/zinc/24/33/42/557243342.db2.gz BJOBLMUYAOEIOH-XIEYBQDHSA-N -1 0 444.347 5.616 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21 ZINC000100150619 557243788 /nfs/dbraw/zinc/24/37/88/557243788.db2.gz CXBLCLNZQRAKOM-HPNDGRJYSA-N -1 0 425.517 5.462 50 30 IKEARM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1Br ZINC000100454362 557261717 /nfs/dbraw/zinc/26/17/17/557261717.db2.gz FTGPCBHDKGQKTR-REZTVBANSA-N -1 0 433.925 5.430 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000100527715 557263656 /nfs/dbraw/zinc/26/36/56/557263656.db2.gz GZXDMEWKKPAVHN-YZSQISJMSA-N -1 0 429.427 5.020 50 30 IKEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553765 557264259 /nfs/dbraw/zinc/26/42/59/557264259.db2.gz XMOVENFEOFREAM-OAQYLSRUSA-N -1 0 445.935 5.458 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1 ZINC000101247701 557264674 /nfs/dbraw/zinc/26/46/74/557264674.db2.gz UUJHKKOKSMAUKB-ZWVASEPXSA-N -1 0 449.638 5.880 50 30 IKEARM O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)o1 ZINC000000824720 557270304 /nfs/dbraw/zinc/27/03/04/557270304.db2.gz KFJHZEUFFRSNDE-AFUMVMLFSA-N -1 0 425.400 6.119 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000101404618 557283125 /nfs/dbraw/zinc/28/31/25/557283125.db2.gz TXCYZWNLXRPLJD-BWAHOGKJSA-N -1 0 444.347 5.616 50 30 IKEARM CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccccc1 ZINC000101398995 557283374 /nfs/dbraw/zinc/28/33/74/557283374.db2.gz GNSUQQQKHUNDIX-KWZOLKRCSA-N -1 0 432.501 5.659 50 30 IKEARM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102368969 557318291 /nfs/dbraw/zinc/31/82/91/557318291.db2.gz UJHPSZJFOCZCPG-HOGKFDNTSA-N -1 0 448.906 5.149 50 30 IKEARM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(Cl)cc1 ZINC000102502388 557339058 /nfs/dbraw/zinc/33/90/58/557339058.db2.gz ROMUWBVABRQNOU-YDJIHCHBSA-N -1 0 442.273 5.759 50 30 IKEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102506629 557339933 /nfs/dbraw/zinc/33/99/33/557339933.db2.gz ZAYNSVPITQDRCW-YDJIHCHBSA-N -1 0 448.450 5.201 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000102514789 557350713 /nfs/dbraw/zinc/35/07/13/557350713.db2.gz KHMLZOLRNZHSSP-GHNGSUTGSA-N -1 0 442.899 5.179 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)sc1C ZINC000102514781 557350780 /nfs/dbraw/zinc/35/07/80/557350780.db2.gz KHMLZOLRNZHSSP-SELCWUDQSA-N -1 0 442.899 5.179 50 30 IKEARM CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1 ZINC000102575427 557354785 /nfs/dbraw/zinc/35/47/85/557354785.db2.gz YJEAIVDFNQKTTI-MOBKVPTQSA-N -1 0 433.891 5.365 50 30 IKEARM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Cl)c2)cc1 ZINC000102575421 557354793 /nfs/dbraw/zinc/35/47/93/557354793.db2.gz YJEAIVDFNQKTTI-HOGKFDNTSA-N -1 0 433.891 5.365 50 30 IKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102588785 557356326 /nfs/dbraw/zinc/35/63/26/557356326.db2.gz SIZHNAVGSGBRMV-MRJHHRETSA-N -1 0 448.862 5.183 50 30 IKEARM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102619223 557359633 /nfs/dbraw/zinc/35/96/33/557359633.db2.gz JZXZXNHFOCTHJU-NHFXJNLRSA-N -1 0 441.380 5.471 50 30 IKEARM CC1=C(C)C[C@H](C(=O)Nc2sc3c(c2C#N)CC[C@H](c2ccccc2)C3)[C@H](C(=O)[O-])C1 ZINC000102642284 557363404 /nfs/dbraw/zinc/36/34/04/557363404.db2.gz BDGUZVIBYQBJJB-YSIASYRMSA-N -1 0 434.561 5.278 50 30 IKEARM CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100215417 557369893 /nfs/dbraw/zinc/36/98/93/557369893.db2.gz WPBUVAKQMYQRSP-INCSMEFSSA-N -1 0 444.512 5.198 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000102733496 557371995 /nfs/dbraw/zinc/37/19/95/557371995.db2.gz VMMJRYHVAXCGIV-MRJHHRETSA-N -1 0 444.512 5.386 50 30 IKEARM CC(=Nc1cc(C)ccc1O)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018324757 557382357 /nfs/dbraw/zinc/38/23/57/557382357.db2.gz TYIIXVJIBOOJAN-WGOQTCKBSA-N -1 0 440.528 6.009 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccco3)sc2c1 ZINC000102802970 557385642 /nfs/dbraw/zinc/38/56/42/557385642.db2.gz FOQLOESFQAVPSU-SELCWUDQSA-N -1 0 436.514 5.140 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccs2)sc1C ZINC000102800345 557390075 /nfs/dbraw/zinc/39/00/75/557390075.db2.gz RQNQQYQBGQKQKM-UYTDBDHRSA-N -1 0 430.938 5.101 50 30 IKEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccccc3F)sc2c1 ZINC000102800573 557390648 /nfs/dbraw/zinc/39/06/48/557390648.db2.gz XZQOAGHGJHTIHM-YDJIHCHBSA-N -1 0 448.475 5.217 50 30 IKEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1Cl ZINC000102802088 557390893 /nfs/dbraw/zinc/39/08/93/557390893.db2.gz VOMFAYTUGPHXMZ-ZHHPLPSFSA-N -1 0 446.934 5.341 50 30 IKEARM CCCCCCCCCCn1c(=O)c(C(=O)Nc2cccc(F)c2)c([O-])c2ccccc21 ZINC000102863877 557403694 /nfs/dbraw/zinc/40/36/94/557403694.db2.gz KSBIBCYANVDUJI-UHFFFAOYSA-N -1 0 438.543 6.239 50 30 IKEARM Cc1ccc2oc(-c3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3[O-])nc2c1 ZINC000100488088 557409951 /nfs/dbraw/zinc/40/99/51/557409951.db2.gz PQDNFSRPUPGFFE-STBIYBPSSA-N -1 0 434.495 6.838 50 30 IKEARM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1 ZINC000103717376 557440757 /nfs/dbraw/zinc/44/07/57/557440757.db2.gz CTWBLRNUTHKPTJ-RELWKKBWSA-N -1 0 434.536 5.401 50 30 IKEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000104134867 557451118 /nfs/dbraw/zinc/45/11/18/557451118.db2.gz HIBCPDDLSNBMJZ-JBCNATCCSA-N -1 0 437.854 5.114 50 30 IKEARM CCC(=Nc1ccc(OC)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000104287063 557454109 /nfs/dbraw/zinc/45/41/09/557454109.db2.gz YWMGQEOPXZJRCW-AFUMVMLFSA-N -1 0 446.454 5.746 50 30 IKEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000009349817 562969446 /nfs/dbraw/zinc/96/94/46/562969446.db2.gz VXQIAZGZAQAYKQ-QFIPXVFZSA-N -1 0 442.427 5.151 50 30 IKEARM Cc1ccccc1-c1nc2cc(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3[O-])ccc2o1 ZINC000003211234 568742961 /nfs/dbraw/zinc/74/29/61/568742961.db2.gz LVMBLVFSRCRNOL-OPEKNORGSA-N -1 0 435.867 6.438 50 30 IKEARM [O-]c1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1 ZINC000003663655 568753604 /nfs/dbraw/zinc/75/36/04/568753604.db2.gz LWBIBTDQMPEYDR-KBKYJPHKSA-N -1 0 426.221 7.261 50 30 IKEARM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000006077110 568821207 /nfs/dbraw/zinc/82/12/07/568821207.db2.gz NKHUQNISLANXKO-QHCPKHFHSA-N -1 0 438.354 7.162 50 30 IKEARM C=CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)ccc1OC ZINC000015107242 568827860 /nfs/dbraw/zinc/82/78/60/568827860.db2.gz YGEZDVLQHUTZIV-MRXNPFEDSA-N -1 0 435.501 5.161 50 30 IKEARM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1[O-] ZINC000001946574 568923598 /nfs/dbraw/zinc/92/35/98/568923598.db2.gz CHHOJVLVUQPUTH-AUEPDCJTSA-N -1 0 428.231 6.166 50 30 IKEARM O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cc(Br)cc(Cl)c1[O-] ZINC000001953633 568923729 /nfs/dbraw/zinc/92/37/29/568923729.db2.gz FWBZKGLQKZGAAX-MLPAPPSSSA-N -1 0 444.137 5.353 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccs2)sc1C ZINC000017147244 569174747 /nfs/dbraw/zinc/17/47/47/569174747.db2.gz NUEIDWCSJXAJPD-INIZCTEOSA-N -1 0 430.938 5.258 50 30 IKEARM Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000017173013 569175252 /nfs/dbraw/zinc/17/52/52/569175252.db2.gz RNQLLXUXWRKUKX-UHFFFAOYSA-N -1 0 428.495 5.742 50 30 IKEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1C(F)(F)F ZINC000252462792 569184825 /nfs/dbraw/zinc/18/48/25/569184825.db2.gz WIIHABIHGUOPRE-UHFFFAOYSA-N -1 0 443.454 5.328 50 30 IKEARM CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=Nc1ccccc1 ZINC000252598394 569193403 /nfs/dbraw/zinc/19/34/03/569193403.db2.gz CZQLAKQHNHBYLF-AQAUNXFGSA-N -1 0 432.501 5.659 50 30 IKEARM Cc1cccc2c1nc1[n-]c(NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-1 ZINC000252615436 569197579 /nfs/dbraw/zinc/19/75/79/569197579.db2.gz JSGSQNUPGXUIHP-UHFFFAOYSA-N -1 0 430.556 5.561 50 30 IKEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000252617121 569197631 /nfs/dbraw/zinc/19/76/31/569197631.db2.gz KMSCPNCYRAMNTM-UHFFFAOYSA-N -1 0 438.237 5.622 50 30 IKEARM O=C([O-])COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000252621052 569201613 /nfs/dbraw/zinc/20/16/13/569201613.db2.gz MRYAVTGIDHXNGI-AQAUNXFGSA-N -1 0 436.533 5.087 50 30 IKEARM O=C1/C(=C\c2cc(Cl)cc(Cl)c2[O-])SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252627156 569203405 /nfs/dbraw/zinc/20/34/05/569203405.db2.gz RNTWUJDCCSQWMC-QCIUGURRSA-N -1 0 441.339 6.508 50 30 IKEARM Cc1ccc2oc(-c3ccccc3N=Cc3cc(Cl)cc(Br)c3[O-])nc2c1 ZINC000252632257 569204903 /nfs/dbraw/zinc/20/49/03/569204903.db2.gz VRVUEDJWDHEHTP-UHFFFAOYSA-N -1 0 441.712 6.675 50 30 IKEARM CCOc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3o2)cc1 ZINC000027470490 569213881 /nfs/dbraw/zinc/21/38/81/569213881.db2.gz UHYIBWFHKGPWIQ-ZMOGYAJESA-N -1 0 433.420 5.267 50 30 IKEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1[O-] ZINC000027473324 569213973 /nfs/dbraw/zinc/21/39/73/569213973.db2.gz VZFWZIXJVCJTOV-DHRITJCHSA-N -1 0 431.448 5.875 50 30 IKEARM C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c([O-])c32)cc1OC ZINC000253413298 569265968 /nfs/dbraw/zinc/26/59/68/569265968.db2.gz UKNJDJJFBFCGIA-FQEVSTJZSA-N -1 0 444.483 5.028 50 30 biogenic IKEARM C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c([O-])c32)cc1OC ZINC000253413299 569266046 /nfs/dbraw/zinc/26/60/46/569266046.db2.gz UKNJDJJFBFCGIA-HXUWFJFHSA-N -1 0 444.483 5.028 50 30 biogenic IKEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002291039 569267881 /nfs/dbraw/zinc/26/78/81/569267881.db2.gz NNWVHLCMCRBGMT-UHFFFAOYSA-N -1 0 434.580 6.327 50 30 IKEARM Cc1ccc(C(=O)NC([N-]c2ccccc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002323177 569274288 /nfs/dbraw/zinc/27/42/88/569274288.db2.gz LEKMGQMRIPNBKB-UHFFFAOYSA-N -1 0 444.297 5.677 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Cl)c2)sc1C ZINC000008895884 569483770 /nfs/dbraw/zinc/48/37/70/569483770.db2.gz NMFAUXJJCPWEBT-INIZCTEOSA-N -1 0 430.938 5.258 50 30 IKEARM CN1CCc2c(sc(/N=C/c3cc(Cl)cc(Cl)c3[O-])c2C(=O)OC(C)(C)C)C1 ZINC000008921738 569486841 /nfs/dbraw/zinc/48/68/41/569486841.db2.gz XYNMDSZMAULTIW-NUGSKGIGSA-N -1 0 441.380 5.454 50 30 IKEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)sc1C ZINC000009174694 569509751 /nfs/dbraw/zinc/50/97/51/569509751.db2.gz NSDCRQFEPMSZRH-INIZCTEOSA-N -1 0 430.938 5.258 50 30 IKEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009329487 569522929 /nfs/dbraw/zinc/52/29/29/569522929.db2.gz ZTZNHFCQSNIKHH-JVWAILMASA-N -1 0 446.503 5.356 50 30 IKEARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000009659299 569556622 /nfs/dbraw/zinc/55/66/22/569556622.db2.gz HGXDURJPDXWHMU-MFKUBSTISA-N -1 0 448.548 5.458 50 30 IKEARM