smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@H](c2cccc3ccccc32)N2C(=O)CC[C@@H]2C(=O)[O-])cc(OC)c1OC ZINC000001654624 562923971 /nfs/dbraw/zinc/92/39/71/562923971.db2.gz AMDKQPGEPSRORG-AUSIDOKSSA-N -1 0 435.476 4.031 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1cc2ccccc2[nH]1 ZINC000003779996 562937737 /nfs/dbraw/zinc/93/77/37/562937737.db2.gz ZCLCUGHPNSTPGZ-HXUWFJFHSA-N -1 0 429.561 4.340 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)c1cc2ccccc2[nH]1 ZINC000003803658 562938305 /nfs/dbraw/zinc/93/83/05/562938305.db2.gz ZCLCUGHPNSTPGZ-FQEVSTJZSA-N -1 0 429.561 4.340 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358330 562981660 /nfs/dbraw/zinc/98/16/60/562981660.db2.gz ZIUZYSIAUTXUHH-OAHLLOKOSA-N -1 0 425.403 4.177 1 0 IIAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O ZINC000012358430 562981711 /nfs/dbraw/zinc/98/17/11/562981711.db2.gz UALXBJPTYCHHJQ-QFIPXVFZSA-N -1 0 429.488 4.407 1 0 IIAFRM CC1=C(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])Cc2ccccc21 ZINC000013589845 562996462 /nfs/dbraw/zinc/99/64/62/562996462.db2.gz VXQQAKSHJUJWQQ-XMMPIXPASA-N -1 0 440.499 4.081 1 0 IIAFRM CCN1c2ncc(CCOc3ccc(C(=O)[O-])cc3C)cc2C(=O)N(C)c2ccc(C)nc21 ZINC000013671807 562999936 /nfs/dbraw/zinc/99/99/36/562999936.db2.gz VVGYTKPWIXNEOX-UHFFFAOYSA-N -1 0 446.507 4.161 1 0 IIAFRM CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013833970 563011896 /nfs/dbraw/zinc/01/18/96/563011896.db2.gz ZYZCALPXKGUGJI-DDVDASKDSA-N -1 0 438.499 4.402 1 0 in-vitro IIAFRM C[C@H](NC(=O)[C@@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@H](C)c1ccccc1)C(=O)[O-] ZINC000026022247 563028743 /nfs/dbraw/zinc/02/87/43/563028743.db2.gz VEULSNXBSOEGHO-JJZKLFOQSA-N -1 0 443.609 4.472 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985524 563038577 /nfs/dbraw/zinc/03/85/77/563038577.db2.gz MOCXCBDWCDVKND-SZYWJJAASA-N -1 0 446.584 4.100 1 0 IIAFRM CCO[C@H](COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704720 563061922 /nfs/dbraw/zinc/06/19/22/563061922.db2.gz VTRLOGBNKIHDOT-GOSISDBHSA-N -1 0 428.403 4.340 1 0 IIAFRM Nc1ncnc2oc(-c3cccnc3)c(-c3ccc([N-]S(=O)(=O)c4cccs4)cc3)c21 ZINC000029129009 563075274 /nfs/dbraw/zinc/07/52/74/563075274.db2.gz RIHKCRDUTCMPGJ-UHFFFAOYSA-N -1 0 449.517 4.396 1 0 IIAFRM COc1ccc([C@@H]2c3cc(OC)ccc3[C@@H](c3ccc4c(c3)OCO4)N2CC(=O)[O-])cc1 ZINC000029411006 563079797 /nfs/dbraw/zinc/07/97/97/563079797.db2.gz RVYMZVMEZQKWSA-JWQCQUIFSA-N -1 0 433.460 4.012 1 0 IIAFRM O=C([O-])C[C@H]1CCCC[C@H]1n1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O ZINC000029569792 563082975 /nfs/dbraw/zinc/08/29/75/563082975.db2.gz KWPKVWUWXHGMDP-UYAOXDASSA-N -1 0 428.492 4.431 1 0 IIAFRM COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C[C@@H]1SC(=O)[N-]C1=O ZINC000045356025 563132588 /nfs/dbraw/zinc/13/25/88/563132588.db2.gz PTHJGIKVBKYWFL-ZDUSSCGKSA-N -1 0 432.807 4.449 1 0 IIAFRM CC(C)[C@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071342004 563162642 /nfs/dbraw/zinc/16/26/42/563162642.db2.gz IOLVIEWBSVMMFT-OAQYLSRUSA-N -1 0 441.281 4.075 1 0 IIAFRM CCCC[P@](=O)([O-])C1=CC[C@H](NC(=O)CCCCCNC(=O)c2ccccc2NC)C1 ZINC000095591528 563190302 /nfs/dbraw/zinc/19/03/02/563190302.db2.gz NDHABNODBKMRAK-SFHVURJKSA-N -1 0 449.532 4.252 1 0 IIAFRM CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccc(O)cc21 ZINC000095617672 571796103 /nfs/dbraw/zinc/79/61/03/571796103.db2.gz WSYBZSUCJJHTIP-CLFQVBOOSA-N -1 0 427.472 4.334 1 0 endogenous,world IIAFRM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4C[C@@H](C)C[C@@H](C)[C@@H]43)C2=O)cc1 ZINC000008695477 132290736 /nfs/dbraw/zinc/29/07/36/132290736.db2.gz DTGAJXXDKPSZGA-CSMVMILBSA-N -1 0 433.508 4.212 2 0 IIAFRM O=C([O-])c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000013342873 562985750 /nfs/dbraw/zinc/98/57/50/562985750.db2.gz GKILTJZRFMEBRU-UHFFFAOYSA-N -1 0 425.087 4.255 1 0 IIAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCC2)C(=O)[O-])cc1 ZINC000013445286 562986916 /nfs/dbraw/zinc/98/69/16/562986916.db2.gz UYBXVMRNGPTDTI-QHCPKHFHSA-N -1 0 444.531 4.381 1 0 IIAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CC=CC2)C(=O)[O-])cc1 ZINC000013445336 562986934 /nfs/dbraw/zinc/98/69/34/562986934.db2.gz DAKQMEGZGHWYQY-QHCPKHFHSA-N -1 0 442.515 4.157 1 0 IIAFRM COc1ccc(C2=C(C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1 ZINC000013473394 562988311 /nfs/dbraw/zinc/98/83/11/562988311.db2.gz YDNXCWFWRZNZBF-QHCPKHFHSA-N -1 0 432.428 4.453 1 0 IIAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccccc2)C1=S ZINC000013492847 562990768 /nfs/dbraw/zinc/99/07/68/562990768.db2.gz OVGJUGVYKJRAOU-UHFFFAOYSA-N -1 0 434.304 4.307 1 0 IIAFRM Cc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)[O-])cc2)c2ccc(C(C)C)ccc1-2 ZINC000013826237 563010476 /nfs/dbraw/zinc/01/04/76/563010476.db2.gz UCLCSTBISZZIKS-UHFFFAOYSA-N -1 0 441.549 4.208 1 0 IIAFRM O=C([O-])Cc1nn(Cc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c2ccccc12 ZINC000013860817 563012594 /nfs/dbraw/zinc/01/25/94/563012594.db2.gz PJXVPQIUWJKKNW-UHFFFAOYSA-N -1 0 427.485 4.349 1 0 IIAFRM Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000026579540 563034098 /nfs/dbraw/zinc/03/40/98/563034098.db2.gz APWPVUKRIZNNBC-MSOLQXFVSA-N -1 0 430.526 4.037 1 0 IIAFRM Cn1c(COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(-c3ccccc3)nc21 ZINC000026830082 563037119 /nfs/dbraw/zinc/03/71/19/563037119.db2.gz VAXPHAUJUYIUHV-FQEVSTJZSA-N -1 0 444.516 4.108 1 0 IIAFRM CCC[C@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026987703 563038691 /nfs/dbraw/zinc/03/86/91/563038691.db2.gz GEADEWLQJFNDLL-ZBOCUJCQSA-N -1 0 430.585 4.437 1 0 IIAFRM CC[C@H]1C(C(N)=O)=C2C(OCC(=O)[O-])=CC=CN2/C1=C\c1ccccc1Cc1ccccc1 ZINC000027184953 563040193 /nfs/dbraw/zinc/04/01/93/563040193.db2.gz QOMNZRFLYGOFII-NCJDQSJGSA-N -1 0 442.515 4.212 1 0 IIAFRM CCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]1COC(=O)C(C)(C)CC ZINC000027563863 563044429 /nfs/dbraw/zinc/04/44/29/563044429.db2.gz OCFSRHVZSAWNAA-LPYKTLRWSA-N -1 0 428.610 4.411 1 0 in-vitro IIAFRM CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029464321 563080263 /nfs/dbraw/zinc/08/02/63/563080263.db2.gz RAMHCNBQMDDFCA-CLJLJLNGSA-N -1 0 447.487 4.402 1 0 IIAFRM CC(C)C(=O)N(Cc1ccccn1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC000036184778 563091731 /nfs/dbraw/zinc/09/17/31/563091731.db2.gz HZLFDOONUFKNDV-UHFFFAOYSA-N -1 0 427.370 4.040 1 0 IIAFRM COc1ccc([C@@H](OC(=O)COc2ccc(Cl)cc2Cl)[P@@](=O)([O-])OC)cc1 ZINC000034539767 563086371 /nfs/dbraw/zinc/08/63/71/563086371.db2.gz KDXUWAXNXAMGLX-KRWDZBQOSA-N -1 0 435.196 4.455 1 0 IIAFRM COc1cc2c(cc1[N-]S(=O)(=O)C(F)(F)F)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000049014110 563135251 /nfs/dbraw/zinc/13/52/51/563135251.db2.gz AOCBJDJDPSZWIG-SSTWWWIQSA-N -1 0 433.492 4.174 1 0 IIAFRM O=S(=O)([N-]c1cncc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1)c1ccccc1 ZINC000064560144 563156237 /nfs/dbraw/zinc/15/62/37/563156237.db2.gz ICWONVDJUPQXIU-UHFFFAOYSA-N -1 0 427.489 4.488 1 0 IIAFRM COc1cc2c(C(=O)[O-])cnc(C(=O)c3c(F)ccc(OC(C)C)c3F)c2cc1OC ZINC000072318099 563168515 /nfs/dbraw/zinc/16/85/15/563168515.db2.gz DFXZMNWKMLDTPG-UHFFFAOYSA-N -1 0 431.391 4.247 1 0 IIAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)[O-] ZINC000073220790 563170535 /nfs/dbraw/zinc/17/05/35/563170535.db2.gz MUMVNZHARHFSLP-SFHVURJKSA-N -1 0 430.507 4.097 1 0 in-vivo IIAFRM CCCC[P@](=O)([O-])C1=CC[C@@H](NC(=O)CCCCCNC(=O)c2ccccc2NC)C1 ZINC000095589662 563189709 /nfs/dbraw/zinc/18/97/09/563189709.db2.gz NDHABNODBKMRAK-GOSISDBHSA-N -1 0 449.532 4.252 1 0 IIAFRM COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1cc2c(c(C(C)=O)c1[O-])OC(C)(C)C=C2 ZINC000085511974 291382162 /nfs/dbraw/zinc/38/21/62/291382162.db2.gz NVHLTTSFYTZLAN-UHFFFAOYSA-N -1 0 426.465 4.301 1 0 biogenic,in-vitro IIAFRM O=C([O-])CC1=C(n2nc(-c3c4ccccn4nc3-c3ccccc3)ccc2=O)CCCC1 ZINC000000600528 562918611 /nfs/dbraw/zinc/91/86/11/562918611.db2.gz AHLONZJYCGNSFG-UHFFFAOYSA-N -1 0 426.476 4.485 1 0 in-vivo IIAFRM COc1ccccc1Cn1c2ccccc2c(-c2ccc3c(c2)OCO3)c(CC(=O)[O-])c1=O ZINC000000841057 562919410 /nfs/dbraw/zinc/91/94/10/562919410.db2.gz AKHRQANJSKGZGG-UHFFFAOYSA-N -1 0 443.455 4.081 1 0 IIAFRM COC(=O)[C@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@H](CCC(=O)[O-])N1C(C)C ZINC000005616061 562944508 /nfs/dbraw/zinc/94/45/08/562944508.db2.gz PNCBQRPXYQKVKN-XZOQPEGZSA-N -1 0 434.536 4.404 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1CCCCCC(=O)[O-] ZINC000008607796 562957342 /nfs/dbraw/zinc/95/73/42/562957342.db2.gz NCNDUZOPVGJMHG-HSZRJFAPSA-N -1 0 436.508 4.415 3 0 IIAFRM COc1ccc(CN2c3ccccc3O[C@H](CCOc3ccccc3CC(=O)[O-])C2=O)cc1 ZINC000012358467 562981733 /nfs/dbraw/zinc/98/17/33/562981733.db2.gz OSEYLQQZVRYLDK-XMMPIXPASA-N -1 0 447.487 4.086 1 0 IIAFRM CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473468 562988399 /nfs/dbraw/zinc/98/83/99/562988399.db2.gz QHMWKDMFWGUKEK-HSZRJFAPSA-N -1 0 426.465 4.337 1 0 IIAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc([C@@H](O)CC(=O)[O-])c2)cc1 ZINC000013474610 562988738 /nfs/dbraw/zinc/98/87/38/562988738.db2.gz MRJJMYJMXUSYKQ-QFIPXVFZSA-N -1 0 447.491 4.328 1 0 IIAFRM CC(C)C(=O)N(CCCCC(=O)[O-])c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682575 563001019 /nfs/dbraw/zinc/00/10/19/563001019.db2.gz NDNKXURNKBOZAI-UHFFFAOYSA-N -1 0 429.357 4.243 1 0 IIAFRM O=C([O-])C[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 ZINC000013730409 563001653 /nfs/dbraw/zinc/00/16/53/563001653.db2.gz YWBGOUXMIVCVPR-QGZVFWFLSA-N -1 0 438.977 4.297 1 0 IIAFRM Cc1ccc(S(=O)(=O)NCCCC[C@@H](CCCc2cccnc2)CCC(=O)[O-])cc1 ZINC000013730342 563001659 /nfs/dbraw/zinc/00/16/59/563001659.db2.gz YCTQSHYLYBXRHR-FQEVSTJZSA-N -1 0 432.586 4.343 1 0 IIAFRM COc1ccc(Cc2cccc3c2C[C@@H](C(=O)[O-])N(C(=O)N(C)c2ccccc2)C3)cc1 ZINC000013731581 563001775 /nfs/dbraw/zinc/00/17/75/563001775.db2.gz PISLUHJLLQDJGY-DEOSSOPVSA-N -1 0 430.504 4.354 1 0 IIAFRM Cc1nn(-c2ccccc2)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000013760991 563005039 /nfs/dbraw/zinc/00/50/39/563005039.db2.gz HNMCTYCUHNZIAQ-UHFFFAOYSA-N -1 0 436.475 4.317 1 0 IIAFRM COc1ccc2c(C(=O)N(C)CC(=O)[O-])ccc(Cc3ccccc3)c2c1Br ZINC000013823599 563010331 /nfs/dbraw/zinc/01/03/31/563010331.db2.gz SWLHBIDGHDCZMD-UHFFFAOYSA-N -1 0 442.309 4.358 1 0 IIAFRM CCc1c(CC(=O)[O-])cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12 ZINC000014954094 563015752 /nfs/dbraw/zinc/01/57/52/563015752.db2.gz NFCDGHRKDYRHJM-UHFFFAOYSA-N -1 0 426.480 4.060 1 0 IIAFRM CC(C)(NC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 ZINC000019640710 563022813 /nfs/dbraw/zinc/02/28/13/563022813.db2.gz GNXPWESCFLVDRD-QHCPKHFHSA-N -1 0 444.531 4.368 1 0 IIAFRM COc1ccc2c(C(=O)N(CC(=O)[O-])C(=O)c3ccccc3)cccc2c1C(F)(F)F ZINC000026500765 563032797 /nfs/dbraw/zinc/03/27/97/563032797.db2.gz SANJKDJNMDFMPI-UHFFFAOYSA-N -1 0 431.366 4.234 1 0 IIAFRM Cc1cc(N2CCC[C@H]2COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc2ccccc12 ZINC000026573559 563033466 /nfs/dbraw/zinc/03/34/66/563033466.db2.gz LCWSMAYCMOXMRX-PGRDOPGGSA-N -1 0 447.560 4.485 1 0 IIAFRM COc1ccc(-c2ccsc2S(=O)(=O)[N-]c2onc(C)c2Br)cc1 ZINC000026578579 563034003 /nfs/dbraw/zinc/03/40/03/563034003.db2.gz UMYXMQATBDTKTB-UHFFFAOYSA-N -1 0 429.317 4.283 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985387 563038580 /nfs/dbraw/zinc/03/85/80/563038580.db2.gz MOCXCBDWCDVKND-XPCQPNDASA-N -1 0 446.584 4.100 1 0 IIAFRM O=C([O-])CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1O ZINC000027092830 563039296 /nfs/dbraw/zinc/03/92/96/563039296.db2.gz KODODMNPRKPEJH-GHNNSANDSA-N -1 0 449.956 4.261 1 0 IIAFRM O=C([O-])CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 ZINC000027216374 563041140 /nfs/dbraw/zinc/04/11/40/563041140.db2.gz SCULKMXPTGJFBE-IBGZPJMESA-N -1 0 434.964 4.313 1 0 IIAFRM C[C@@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)[O-])C1=O ZINC000027844138 563047212 /nfs/dbraw/zinc/04/72/12/563047212.db2.gz FQVBYEKUPFYFAA-ONTRVFCTSA-N -1 0 429.538 4.184 1 0 IIAFRM O=C([O-])CCn1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c2c1CCCC2 ZINC000028335395 563052640 /nfs/dbraw/zinc/05/26/40/563052640.db2.gz RLEBOTPXADAXLJ-UHFFFAOYSA-N -1 0 432.929 4.449 1 0 IIAFRM Cc1ccc2cccc(OCCCOc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)[O-])cc3)c2n1 ZINC000028706663 563062109 /nfs/dbraw/zinc/06/21/09/563062109.db2.gz FSLLXRRKUWSSBZ-HSZRJFAPSA-N -1 0 447.491 4.104 1 0 IIAFRM COc1cc(CCC[C@H]2OC(=O)[N-]C2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000029322737 563077900 /nfs/dbraw/zinc/07/79/00/563077900.db2.gz FYRJWULFVQRDFK-HXUWFJFHSA-N -1 0 436.464 4.195 1 0 IIAFRM COc1ccc(-c2nc(S(=O)(=O)C(F)(F)CF)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000034077347 563085441 /nfs/dbraw/zinc/08/54/41/563085441.db2.gz GOPRYQRIOULODY-UHFFFAOYSA-N -1 0 426.416 4.097 1 0 IIAFRM Cc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(C(=O)[O-])cc4)cc32)c1 ZINC000034948938 563088624 /nfs/dbraw/zinc/08/86/24/563088624.db2.gz JKSJQYCNQZQBFC-UHFFFAOYSA-N -1 0 448.500 4.446 1 0 IIAFRM O=C([O-])C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 ZINC000040896249 563110408 /nfs/dbraw/zinc/11/04/08/563110408.db2.gz HFQNHAFZGBVJFN-IBGZPJMESA-N -1 0 441.487 4.236 1 0 IIAFRM CCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)[O-])cc1 ZINC000043197907 563119351 /nfs/dbraw/zinc/11/93/51/563119351.db2.gz ANJZSVYAZIFZKL-UHFFFAOYSA-N -1 0 425.554 4.237 1 0 IIAFRM COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C[C@H]1SC(=O)[N-]C1=O ZINC000045356021 563132616 /nfs/dbraw/zinc/13/26/16/563132616.db2.gz PTHJGIKVBKYWFL-CYBMUJFWSA-N -1 0 432.807 4.449 1 0 IIAFRM CCC[C@@H](Oc1cnn(-c2cccc(OC)c2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000082158024 563173845 /nfs/dbraw/zinc/17/38/45/563173845.db2.gz HUYPASIGZHHPDY-JOCHJYFZSA-N -1 0 437.496 4.006 1 0 IIAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccc(F)cc2-c2cn[nH]c2)c(F)c1 ZINC000095584898 563188714 /nfs/dbraw/zinc/18/87/14/563188714.db2.gz CJRIVRZGDPDMME-UHFFFAOYSA-N -1 0 434.449 4.405 1 0 IIAFRM COc1ccc(Cn2c3ccccc3c(-c3ccc4c(c3)OCO4)c(C(=O)[O-])c2=O)cc1 ZINC000000841055 562919385 /nfs/dbraw/zinc/91/93/85/562919385.db2.gz LGCDNSAAMULKRW-UHFFFAOYSA-N -1 0 429.428 4.152 1 0 IIAFRM COc1cccc(OC)c1C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000003078287 562932436 /nfs/dbraw/zinc/93/24/36/562932436.db2.gz NUKFFTYNCGYICJ-UHFFFAOYSA-N -1 0 431.080 4.187 1 0 IIAFRM CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@](C(=O)[O-])(c1ccccc1)O2 ZINC000003788706 562937883 /nfs/dbraw/zinc/93/78/83/562937883.db2.gz RXDJJTGXVFZBTB-VWLOTQADSA-N -1 0 429.476 4.449 1 0 IIAFRM CN(CCOc1ccc(C[C@H](Nc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000013906115 563013917 /nfs/dbraw/zinc/01/39/17/563013917.db2.gz AKDUGIFXMOTLLI-QFIPXVFZSA-N -1 0 431.492 4.451 1 0 IIAFRM CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C ZINC000017002294 563021247 /nfs/dbraw/zinc/02/12/47/563021247.db2.gz RKPBFMBKINKTPB-XDUSVIBJSA-N -1 0 432.557 4.190 3 0 IIAFRM CCc1sc([N-]S(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1 ZINC000026936058 563037880 /nfs/dbraw/zinc/03/78/80/563037880.db2.gz VYOSNJGEQJEGOS-BUHFOSPRSA-N -1 0 448.591 4.189 1 0 IIAFRM O=C([O-])C[C@@H](CCOC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1 ZINC000026942800 563037969 /nfs/dbraw/zinc/03/79/69/563037969.db2.gz DWCAVXVVLAIJII-CQSZACIVSA-N -1 0 440.279 4.310 1 0 IIAFRM COc1ccc(-c2nc3cc(C)ccc3o2)cc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000026976791 563038522 /nfs/dbraw/zinc/03/85/22/563038522.db2.gz PSDLTKKPALFOHL-UHFFFAOYSA-N -1 0 428.400 4.311 1 0 IIAFRM CCC[C@H](C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026987717 563038708 /nfs/dbraw/zinc/03/87/08/563038708.db2.gz GEADEWLQJFNDLL-PBCIVMPISA-N -1 0 430.585 4.437 1 0 IIAFRM O=C([O-])c1ccc2c(c1)/C(=C/CCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 ZINC000027078778 563038948 /nfs/dbraw/zinc/03/89/48/563038948.db2.gz UXVGRDYPJCHZQC-SRZZPIQSSA-N -1 0 435.501 4.078 1 0 IIAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 ZINC000027189407 563040334 /nfs/dbraw/zinc/04/03/34/563040334.db2.gz CCEDGPLTQRLYHE-CVQXOBEKSA-N -1 0 436.511 4.435 1 0 IIAFRM CC(C)c1ccc2c(c1CCC(=O)[O-])CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028768880 563064327 /nfs/dbraw/zinc/06/43/27/563064327.db2.gz GNFABGNHHHWVSP-KRWDZBQOSA-N -1 0 435.973 4.316 1 0 IIAFRM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(SC2CCOCC2)nc1 ZINC000028821806 563065473 /nfs/dbraw/zinc/06/54/73/563065473.db2.gz YVGBZRJWIRJVTK-UHFFFAOYSA-N -1 0 437.315 4.066 1 0 IIAFRM CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)[O-] ZINC000029053219 563073198 /nfs/dbraw/zinc/07/31/98/563073198.db2.gz CEIPVEDFIAIWGF-ZDUSSCGKSA-N -1 0 435.904 4.390 1 0 IIAFRM CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029489744 563081518 /nfs/dbraw/zinc/08/15/18/563081518.db2.gz RCKNJRLIOFDXPQ-HXUWFJFHSA-N -1 0 449.532 4.140 1 0 IIAFRM COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)[O-])cc3)s2)cc1 ZINC000034298670 563086056 /nfs/dbraw/zinc/08/60/56/563086056.db2.gz YEOXYRRBJIVFMU-UHFFFAOYSA-N -1 0 440.521 4.299 1 0 IIAFRM O=C(c1cncc(SCc2ccccc2)n1)n1[n-]c(=O)c2cc(Br)ccc21 ZINC000040848886 563107885 /nfs/dbraw/zinc/10/78/85/563107885.db2.gz QTJZOWVNQPVQMG-UHFFFAOYSA-N -1 0 441.310 4.275 1 0 IIAFRM C/C(=C\C=C1/OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C(=O)[O-])CCC[C@]12C ZINC000040953126 563114287 /nfs/dbraw/zinc/11/42/87/563114287.db2.gz ZZIIUCYVTHXMHB-HXHNTWCGSA-N -1 0 432.557 4.129 1 0 IIAFRM O=C([O-])C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CC[C@H](c2ccc(F)nc2)C1 ZINC000049047307 563136666 /nfs/dbraw/zinc/13/66/66/563136666.db2.gz HASLRSOJAVCZLP-SFHVURJKSA-N -1 0 434.467 4.435 1 0 IIAFRM O=C([O-])CCCCCCCNC(=O)/C=C/CCC=C(Br)Br ZINC000053293616 563141712 /nfs/dbraw/zinc/14/17/12/563141712.db2.gz XXMKORXSNZJZNG-UXBLZVDNSA-N -1 0 425.161 4.495 1 0 IIAFRM Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)cc3)nn2)ccc1OCC(=O)[O-] ZINC000053297807 563141917 /nfs/dbraw/zinc/14/19/17/563141917.db2.gz OUAYRASVBYSYNZ-UHFFFAOYSA-N -1 0 439.415 4.230 1 0 IIAFRM Cc1nn(-c2ccccc2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1C(=O)NCC(C)(C)C ZINC000073142264 563169032 /nfs/dbraw/zinc/16/90/32/563169032.db2.gz LXYSCROSLDLXCB-UHFFFAOYSA-N -1 0 440.569 4.066 1 0 IIAFRM Cc1c(CC2=NN(Cc3ccc(F)cc3F)C(=O)CC2)c2cc(F)ccc2n1CC(=O)[O-] ZINC000095558389 563181801 /nfs/dbraw/zinc/18/18/01/563181801.db2.gz ISLLQTIESCIYPR-UHFFFAOYSA-N -1 0 443.425 4.173 1 0 IIAFRM O=S(=O)([N-]c1cccc(CO)c1O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095585278 563188821 /nfs/dbraw/zinc/18/88/21/563188821.db2.gz RDCMHWIWACYDTO-UHFFFAOYSA-N -1 0 434.311 4.115 1 0 IIAFRM CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(C(=O)OC)s1 ZINC000001654706 562923977 /nfs/dbraw/zinc/92/39/77/562923977.db2.gz VFHLGFVUVVQYSB-UHFFFAOYSA-N -1 0 425.388 4.417 1 0 IIAFRM CCCSCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000012358435 562981737 /nfs/dbraw/zinc/98/17/37/562981737.db2.gz OGVBVKCEOOBRES-NRFANRHFSA-N -1 0 429.538 4.020 1 0 IIAFRM Cc1c(CC(N)=O)c2cc(OCc3cccc(C(=O)[O-])c3)ccc2n1Cc1ccccc1 ZINC000013445838 562986914 /nfs/dbraw/zinc/98/69/14/562986914.db2.gz NTMBMSPLOFNAOC-UHFFFAOYSA-N -1 0 428.488 4.303 1 0 IIAFRM O=C([O-])[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 ZINC000013446694 562987021 /nfs/dbraw/zinc/98/70/21/562987021.db2.gz GXTVIKLCCYDFEL-DQEYMECFSA-N -1 0 443.547 4.243 1 0 IIAFRM O=C([O-])c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000013492838 562990708 /nfs/dbraw/zinc/99/07/08/562990708.db2.gz XFECTYLSWQXLMX-UHFFFAOYSA-N -1 0 436.226 4.281 1 0 IIAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNC(=O)c1ccccc1O)c1ccccc1CO2 ZINC000013726997 563001410 /nfs/dbraw/zinc/00/14/10/563001410.db2.gz RQWKDIZMDQZESJ-QFIPXVFZSA-N -1 0 435.501 4.235 1 0 IIAFRM CCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)[O-])c2cccnc2)cc1 ZINC000013733198 563002045 /nfs/dbraw/zinc/00/20/45/563002045.db2.gz TVMXSNRHWWGXFV-GZIVZEMBSA-N -1 0 430.570 4.030 1 0 IIAFRM COc1ccc2c(C(=O)N(C)CC(=O)[O-])cc(-c3ccccc3)cc2c1Br ZINC000013823591 563010358 /nfs/dbraw/zinc/01/03/58/563010358.db2.gz MJXUOLDVSUDZCE-UHFFFAOYSA-N -1 0 428.282 4.435 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(OC)ccc1C(=O)[O-] ZINC000013832843 563011574 /nfs/dbraw/zinc/01/15/74/563011574.db2.gz ZFKAXJQIZJUGDS-UHFFFAOYSA-N -1 0 444.495 4.052 1 0 IIAFRM C[C@@H](c1nc2cc(C(F)(F)F)ccc2s1)n1nc(CC(=O)[O-])c2ccccc2c1=O ZINC000013860812 563012614 /nfs/dbraw/zinc/01/26/14/563012614.db2.gz VWBUHKPYKSDAMZ-JTQLQIEISA-N -1 0 433.411 4.261 1 0 IIAFRM CCCc1nc(Br)cnc1[N-]S(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000025966411 563027808 /nfs/dbraw/zinc/02/78/08/563027808.db2.gz UFYIWIPURPZWFN-UHFFFAOYSA-N -1 0 449.374 4.212 1 0 IIAFRM Cc1cc(N2CCC[C@H]2COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc2ccccc12 ZINC000026573556 563033445 /nfs/dbraw/zinc/03/34/45/563033445.db2.gz LCWSMAYCMOXMRX-AVRDEDQJSA-N -1 0 447.560 4.485 1 0 IIAFRM [NH3+][C@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C/c1ccc(Br)cc1)C(=O)[O-] ZINC000027182982 563040209 /nfs/dbraw/zinc/04/02/09/563040209.db2.gz UUKCZAOMOHMMFV-MJSCBBHESA-N -1 0 430.279 4.443 1 0 IIAFRM CCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000028000912 563049229 /nfs/dbraw/zinc/04/92/29/563049229.db2.gz OXRKVTBERXJUQW-KVDXNUTJSA-N -1 0 449.511 4.323 1 0 IIAFRM O=C([O-])C[C@H](c1ccncc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000028473168 563055546 /nfs/dbraw/zinc/05/55/46/563055546.db2.gz BOPPVVPCLIACBR-XMMPIXPASA-N -1 0 442.519 4.475 1 0 IIAFRM CCCCc1nc(CO)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000028762413 563063908 /nfs/dbraw/zinc/06/39/08/563063908.db2.gz JHDBXSIRKRNVEI-UHFFFAOYSA-N -1 0 426.900 4.349 1 0 IIAFRM CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@H](c2nnn[n-]2)c2ccccc2)cc1 ZINC000029333009 563078158 /nfs/dbraw/zinc/07/81/58/563078158.db2.gz RXTYRHGXOZLOIG-QHCPKHFHSA-N -1 0 439.523 4.422 1 0 IIAFRM O=c1cnn(-c2ccc(Oc3ccc4cc(Br)ccc4c3)c(Cl)c2)c(=O)[n-]1 ZINC000029550170 563081953 /nfs/dbraw/zinc/08/19/53/563081953.db2.gz KMPNNWNMUWPGSX-UHFFFAOYSA-N -1 0 444.672 4.282 1 0 IIAFRM CCCCc1ccc(S(=O)(=O)[N-]C(=O)OCC)c(-c2ccc(Cn3ccnc3)cc2)c1 ZINC000036176301 563091468 /nfs/dbraw/zinc/09/14/68/563091468.db2.gz HSUCPDJVRZPITM-UHFFFAOYSA-N -1 0 441.553 4.376 1 0 IIAFRM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000038156020 563096755 /nfs/dbraw/zinc/09/67/55/563096755.db2.gz AJDYOKZVQRRFOY-UHFFFAOYSA-N -1 0 447.784 4.477 1 0 IIAFRM CC[C@@H]1C(C(N)=O)=C2C(OCC(=O)[O-])=CC=CN2/C1=C\c1ccccc1Cc1ccccc1 ZINC000040487261 563104051 /nfs/dbraw/zinc/10/40/51/563104051.db2.gz QOMNZRFLYGOFII-YVUGPFRESA-N -1 0 442.515 4.212 1 0 IIAFRM COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(COC(=O)CCC(=O)[O-])CCC[C@]21C ZINC000045338324 563131764 /nfs/dbraw/zinc/13/17/64/563131764.db2.gz RFNXGDFVPBQODH-CYMHYUIHSA-N -1 0 432.557 4.477 1 0 IIAFRM CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](O)C(=O)[O-])[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000049670156 563139064 /nfs/dbraw/zinc/13/90/64/563139064.db2.gz RXNAUBFWQLZYPM-RCYOWCBISA-N -1 0 436.633 4.085 1 0 IIAFRM CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCC(=O)[O-] ZINC000064527242 563154492 /nfs/dbraw/zinc/15/44/92/563154492.db2.gz DGHXITAEOZMRKP-UHFFFAOYSA-N -1 0 428.489 4.296 1 0 IIAFRM CCC[C@H](Oc1cnn(-c2cccc(OC)c2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000082158023 563173869 /nfs/dbraw/zinc/17/38/69/563173869.db2.gz HUYPASIGZHHPDY-QFIPXVFZSA-N -1 0 437.496 4.006 1 0 IIAFRM Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1 ZINC000095555245 563181320 /nfs/dbraw/zinc/18/13/20/563181320.db2.gz HEVPKOFLFHIHOI-IBGZPJMESA-N -1 0 437.471 4.054 1 0 IIAFRM O=C([O-])c1cc(-c2ccc(C(=O)c3ccccc3)cc2)nc2c1cnn2Cc1ccncc1 ZINC000095585710 563188936 /nfs/dbraw/zinc/18/89/36/563188936.db2.gz PTCVSDDJAQNAKH-UHFFFAOYSA-N -1 0 434.455 4.471 1 0 in-vitro IIAFRM CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1 ZINC000095921248 563195029 /nfs/dbraw/zinc/19/50/29/563195029.db2.gz GLNFAHNABSNEAM-UHFFFAOYSA-N -1 0 437.403 4.126 1 0 in-vitro IIAFRM 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ZINC000029248223 563077311 /nfs/dbraw/zinc/07/73/11/563077311.db2.gz CTGVDIGFCHCCJU-JOCHJYFZSA-N -1 0 436.529 4.415 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000029322877 563077925 /nfs/dbraw/zinc/07/79/25/563077925.db2.gz VZKDIVGPYJLGNB-JOCHJYFZSA-N -1 0 432.476 4.423 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000029324749 563078031 /nfs/dbraw/zinc/07/80/31/563078031.db2.gz NFYWHVRQJLTAFE-FGZHOGPDSA-N -1 0 434.492 4.274 1 0 IIAFRM CCCc1c(O)c(C(C)=O)ccc1OCCCOc1ccc(C(=O)CCC(=O)[O-])cc1 ZINC000029338296 563078390 /nfs/dbraw/zinc/07/83/90/563078390.db2.gz BLSHQCBWUWPDDJ-UHFFFAOYSA-N -1 0 428.481 4.443 1 0 IIAFRM Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029546545 563081718 /nfs/dbraw/zinc/08/17/18/563081718.db2.gz SPGJNGNHWZEOTP-FQEVSTJZSA-N -1 0 436.489 4.065 1 0 IIAFRM CC(=O)Nc1ccc(NC(=O)/C=C2\C[C@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1 ZINC000033965247 563085127 /nfs/dbraw/zinc/08/51/27/563085127.db2.gz LNYJXORXZWTJDA-VDZSZVPASA-N -1 0 434.279 4.243 1 0 IIAFRM Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717790 563086967 /nfs/dbraw/zinc/08/69/67/563086967.db2.gz UKJMTZGBGIXWHJ-QHCPKHFHSA-N -1 0 442.899 4.496 1 0 IIAFRM CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCC(=O)[O-] ZINC000036189745 563091942 /nfs/dbraw/zinc/09/19/42/563091942.db2.gz CIWVPNKIARJXNJ-UHFFFAOYSA-N -1 0 430.497 4.421 1 0 IIAFRM Cc1ccc(Sc2c3c(nccc3S(C)(=O)=O)n3c2[C@H](CC(=O)[O-])CCC3)cc1 ZINC000038560349 563097955 /nfs/dbraw/zinc/09/79/55/563097955.db2.gz OOPPXCLFSYMOMD-AWEZNQCLSA-N -1 0 430.551 4.252 1 0 IIAFRM O=C([O-])CCO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 ZINC000049035269 563136209 /nfs/dbraw/zinc/13/62/09/563136209.db2.gz KKQUXQZHBHNUCL-PIGZYNQJSA-N -1 0 439.320 4.423 1 0 IIAFRM COc1nc(NC[C@@H]2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)[O-])c2)n1 ZINC000066103090 563158546 /nfs/dbraw/zinc/15/85/46/563158546.db2.gz IPPGLWFBERIWET-NRFANRHFSA-N -1 0 433.508 4.240 1 0 IIAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1scnc1C(=O)[O-] ZINC000001537669 562922530 /nfs/dbraw/zinc/92/25/30/562922530.db2.gz KKXPMQKTRAQGAW-UHFFFAOYSA-N -1 0 434.525 4.495 1 0 IIAFRM COc1cc2nc(Cl)nc([N-]S(=O)(=O)c3cc4ccccc4s3)c2cc1OC ZINC000001655223 562924059 /nfs/dbraw/zinc/92/40/59/562924059.db2.gz UZJPZXJCKRHQHE-UHFFFAOYSA-N -1 0 435.914 4.316 1 0 IIAFRM CC(=O)c1ccc(NC(=O)Nc2sc([N-]S(=O)(=O)c3ccccc3)nc2C)cc1 ZINC000002117747 562925877 /nfs/dbraw/zinc/92/58/77/562925877.db2.gz NJQDOHQPUQJOGJ-UHFFFAOYSA-N -1 0 430.511 4.099 3 0 IIAFRM Cc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1C ZINC000002928098 562930617 /nfs/dbraw/zinc/93/06/17/562930617.db2.gz BAHVBQXFJXEWIU-UHFFFAOYSA-N -1 0 449.370 4.166 1 0 IIAFRM O=C([O-])CC[C@@H](CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1 ZINC000003786596 562937904 /nfs/dbraw/zinc/93/79/04/562937904.db2.gz TYYCNSUODPEVQP-SFHVURJKSA-N -1 0 436.549 4.173 1 0 in-vitro IIAFRM O=c1c([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000005957205 562945538 /nfs/dbraw/zinc/94/55/38/562945538.db2.gz GQTBFFAHMNPGTR-IFMALSPDSA-N -1 0 442.906 4.248 1 0 IIAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccncc3)CCCC2)C(=O)[O-])cc1 ZINC000013445330 562986918 /nfs/dbraw/zinc/98/69/18/562986918.db2.gz KQRHUHXZMSKRIA-QHCPKHFHSA-N -1 0 444.531 4.381 1 0 IIAFRM C/C(=C\C=C\Cn1oc(=O)[n-]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558157 562993547 /nfs/dbraw/zinc/99/35/47/562993547.db2.gz DOHJSHKZLQHBRN-GQJAYTKNSA-N -1 0 445.475 4.332 1 0 IIAFRM Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000013824753 563010411 /nfs/dbraw/zinc/01/04/11/563010411.db2.gz QKLXBIHSGMPUQS-FGZHOGPDSA-N -1 0 425.500 4.419 1 0 in-vitro IIAFRM CCCCc1nn(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013833917 563011916 /nfs/dbraw/zinc/01/19/16/563011916.db2.gz UXNPBCUEDIVJJE-UHFFFAOYSA-N -1 0 430.512 4.382 1 0 IIAFRM COc1ccc(C2=NN(CCCCCCCC(=O)[O-])C(=O)[C@@H]3CCCC[C@@H]23)cc1OC ZINC000026566971 563033162 /nfs/dbraw/zinc/03/31/62/563033162.db2.gz KPYILSHDSUADBY-RTBURBONSA-N -1 0 430.545 4.482 1 0 IIAFRM CC(C)c1c2ccccc2nc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000026747972 563036436 /nfs/dbraw/zinc/03/64/36/563036436.db2.gz WFJBUGLKYOMEIA-QZTJIDSGSA-N -1 0 427.472 4.130 1 0 in-vitro IIAFRM CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985518 563038579 /nfs/dbraw/zinc/03/85/79/563038579.db2.gz MOCXCBDWCDVKND-DDVRQIDSSA-N -1 0 446.584 4.100 1 0 IIAFRM CCC[C@@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026990367 563038690 /nfs/dbraw/zinc/03/86/90/563038690.db2.gz GEADEWLQJFNDLL-FEDSZQRPSA-N -1 0 430.585 4.437 1 0 IIAFRM O=C([O-])c1cccc([C@@H](SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1 ZINC000027089844 563039191 /nfs/dbraw/zinc/03/91/91/563039191.db2.gz RRGAYLJKOVZESE-NRFANRHFSA-N -1 0 427.547 4.186 1 0 IIAFRM CN(CCCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1nc2ccccc2o1 ZINC000027312321 563041333 /nfs/dbraw/zinc/04/13/33/563041333.db2.gz GNAHFHQXZVRRPP-LJQANCHMSA-N -1 0 425.510 4.017 1 0 IIAFRM C[C@@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)[O-])C1=O ZINC000027844126 563047188 /nfs/dbraw/zinc/04/71/88/563047188.db2.gz FQVBYEKUPFYFAA-JBYOLUDKSA-N -1 0 429.538 4.184 1 0 IIAFRM CC(=O)c1cc(Br)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)[O-] ZINC000028642746 563060528 /nfs/dbraw/zinc/06/05/28/563060528.db2.gz OOVKBDJVQOHBAS-UHFFFAOYSA-N -1 0 425.666 4.054 1 0 IIAFRM O=C([O-])C[C@H](c1cccnc1)n1ccc2c1cccc2NCc1ccc2c(n1)NCCC2 ZINC000028707424 563062083 /nfs/dbraw/zinc/06/20/83/563062083.db2.gz JJUSNAIQJYMGPK-HSZRJFAPSA-N -1 0 427.508 4.466 1 0 IIAFRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000028762563 563063902 /nfs/dbraw/zinc/06/39/02/563063902.db2.gz YOBJZYFZLFAIFJ-UHFFFAOYSA-N -1 0 426.900 4.349 1 0 IIAFRM CC(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1 ZINC000033989736 563085196 /nfs/dbraw/zinc/08/51/96/563085196.db2.gz LNYJXORXZWTJDA-ZBZNSMLMSA-N -1 0 434.279 4.243 1 0 IIAFRM Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717789 563087011 /nfs/dbraw/zinc/08/70/11/563087011.db2.gz LZXNJBFDMZQYBM-HSZRJFAPSA-N -1 0 442.899 4.496 1 0 IIAFRM O=C([O-])[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)Cc1ccccc1 ZINC000040577024 563105378 /nfs/dbraw/zinc/10/53/78/563105378.db2.gz IZWISKJFAJKRAP-DEOSSOPVSA-N -1 0 428.488 4.102 1 0 IIAFRM CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000040763484 563106509 /nfs/dbraw/zinc/10/65/09/563106509.db2.gz YOBNPMLWWMKZRM-FQEVSTJZSA-N -1 0 434.879 4.023 1 0 IIAFRM O=c1oc2ccccc2c([O-])c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2cccnc2)C1 ZINC000049088190 563138069 /nfs/dbraw/zinc/13/80/69/563138069.db2.gz FKSLOCAYIOEYFY-LJQANCHMSA-N -1 0 442.500 4.442 1 0 IIAFRM CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]3(C)[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12 ZINC000049679698 563139018 /nfs/dbraw/zinc/13/90/18/563139018.db2.gz QUAACMKIRHXEPE-BNTVGSGFSA-N -1 0 436.633 4.085 1 0 IIAFRM C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)[O-] ZINC000071318782 563162182 /nfs/dbraw/zinc/16/21/82/563162182.db2.gz FTPFWQRREQUXLQ-USVHUCMKSA-N -1 0 444.509 4.057 1 0 IIAFRM Cc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2NC(=O)CC3)cc1Cl ZINC000073157159 563169150 /nfs/dbraw/zinc/16/91/50/563169150.db2.gz OTWIXBMQNQJFDD-UHFFFAOYSA-N -1 0 429.723 4.096 1 0 IIAFRM COc1ccc([C@H]2C(C(=O)[O-])=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl ZINC000084653624 563175051 /nfs/dbraw/zinc/17/50/51/563175051.db2.gz DOJAQNDIRBPMDC-FERLCFGISA-N -1 0 425.868 4.144 1 0 IIAFRM Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)[O-] ZINC000095560898 563182297 /nfs/dbraw/zinc/18/22/97/563182297.db2.gz NAMDYXUHBRICJK-UHFFFAOYSA-N -1 0 425.847 4.099 1 0 IIAFRM O=S(=O)([N-]c1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095585354 563188812 /nfs/dbraw/zinc/18/88/12/563188812.db2.gz CEMHKZWQEYWEQT-UHFFFAOYSA-N -1 0 434.311 4.115 1 0 IIAFRM CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@@](C(=O)[O-])(c1ccccc1)O2 ZINC000000598483 562918546 /nfs/dbraw/zinc/91/85/46/562918546.db2.gz RXDJJTGXVFZBTB-RUZDIDTESA-N -1 0 429.476 4.449 1 0 IIAFRM COc1ccc(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(C)c1 ZINC000000839631 562919418 /nfs/dbraw/zinc/91/94/18/562919418.db2.gz JAISZXOUESMARL-UHFFFAOYSA-N -1 0 441.918 4.068 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1cnc2ccccc2c1 ZINC000003789132 562938061 /nfs/dbraw/zinc/93/80/61/562938061.db2.gz LVIZXRRZYVZZEN-JOCHJYFZSA-N -1 0 441.572 4.407 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc2ccccc2n1 ZINC000013447080 562987040 /nfs/dbraw/zinc/98/70/40/562987040.db2.gz YOKRNCYLIYLPJI-JOCHJYFZSA-N -1 0 441.572 4.407 1 0 IIAFRM C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-] ZINC000013520086 562991206 /nfs/dbraw/zinc/99/12/06/562991206.db2.gz IAIDUHCBNLFXEF-SNRMKQJTSA-N -1 0 429.563 4.043 1 0 IIAFRM O=C([O-])C[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 ZINC000013730406 563001667 /nfs/dbraw/zinc/00/16/67/563001667.db2.gz YWBGOUXMIVCVPR-KRWDZBQOSA-N -1 0 438.977 4.297 1 0 IIAFRM CCc1c(CC(N)=O)c2c(OCC(=O)[O-])cccn2c1Cc1ccccc1-c1ccccc1 ZINC000013758436 563004680 /nfs/dbraw/zinc/00/46/80/563004680.db2.gz ZDVUQFJQSSYSFB-UHFFFAOYSA-N -1 0 442.515 4.251 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781611 563006629 /nfs/dbraw/zinc/00/66/29/563006629.db2.gz YYOOENQDIGKYBJ-QFIPXVFZSA-N -1 0 435.549 4.297 1 0 IIAFRM CSCC[C@@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781634 563006701 /nfs/dbraw/zinc/00/67/01/563006701.db2.gz JTCMVYSMLZJQND-JOCHJYFZSA-N -1 0 435.549 4.297 1 0 IIAFRM CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(C[C@H](C(N)=O)C(=O)[O-])cc3)ccc21 ZINC000027109487 563040014 /nfs/dbraw/zinc/04/00/14/563040014.db2.gz IBCMQBDTMHNSHY-HXUWFJFHSA-N -1 0 439.552 4.222 1 0 IIAFRM [NH3+][C@@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C/c1ccc(Br)cc1)C(=O)[O-] ZINC000027182977 563040251 /nfs/dbraw/zinc/04/02/51/563040251.db2.gz UUKCZAOMOHMMFV-XBNGYDHASA-N -1 0 430.279 4.443 1 0 IIAFRM CCCc1ccccc1OC[C@@H](O)COc1ccc2c(=O)cc(C(=O)[O-])oc2c1CCC ZINC000039213246 563098828 /nfs/dbraw/zinc/09/88/28/563098828.db2.gz RVTVXPWEBXGABP-QGZVFWFLSA-N -1 0 440.492 4.215 1 0 IIAFRM COc1c(F)cc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1F ZINC000040393219 563100103 /nfs/dbraw/zinc/10/01/03/563100103.db2.gz FCRLJGYFDDZBND-UHFFFAOYSA-N -1 0 437.034 4.456 1 0 IIAFRM CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040919216 563112143 /nfs/dbraw/zinc/11/21/43/563112143.db2.gz GGNLYTMMLGWDCJ-UHFFFAOYSA-N -1 0 432.542 4.051 1 0 IIAFRM Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)[O-] ZINC000049035700 563136306 /nfs/dbraw/zinc/13/63/06/563136306.db2.gz JAXQBYVUYXMAES-DEOSSOPVSA-N -1 0 432.501 4.333 1 0 IIAFRM Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)[O-] ZINC000049047618 563136656 /nfs/dbraw/zinc/13/66/56/563136656.db2.gz OXGFZDDVVKJKCX-HSZRJFAPSA-N -1 0 426.538 4.174 1 0 IIAFRM O=C([O-])Cn1cc([C@@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21 ZINC000049112238 563138325 /nfs/dbraw/zinc/13/83/25/563138325.db2.gz IMPLHMWUQFCIPF-VWLOTQADSA-N -1 0 446.528 4.062 1 0 IIAFRM CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)[O-])ccc1OC)C(=O)C1CC1 ZINC000066075321 563157374 /nfs/dbraw/zinc/15/73/74/563157374.db2.gz RPYZMEMQTMVNLG-UHFFFAOYSA-N -1 0 447.535 4.148 1 0 IIAFRM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)[O-] ZINC000073138594 563168806 /nfs/dbraw/zinc/16/88/06/563168806.db2.gz BQWMHBWBEWWNOR-HSZRJFAPSA-N -1 0 439.533 4.320 1 0 IIAFRM O=C([O-])[C@@H]1CSc2c(-c3c[nH]c4ccccc43)c(Cc3ccc4c(c3)OCO4)cc(=O)n21 ZINC000084714725 563177896 /nfs/dbraw/zinc/17/78/96/563177896.db2.gz LPWHUTBTUHHFDJ-SFHVURJKSA-N -1 0 446.484 4.048 1 0 IIAFRM COc1ccc(CO)cc1[N-]S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000095585509 563188927 /nfs/dbraw/zinc/18/89/27/563188927.db2.gz JAOSKIKMJDEMGS-UHFFFAOYSA-N -1 0 448.338 4.418 1 0 IIAFRM O=C(NC1CCCCC1)c1cc(C(=O)c2cc(F)ccc2[O-])cn(C2CCCCC2)c1=O ZINC000003262723 562933476 /nfs/dbraw/zinc/93/34/76/562933476.db2.gz OVYBXPSOMDVRKP-UHFFFAOYSA-N -1 0 440.515 4.492 1 0 IIAFRM c1ccc2nc(COc3cccc(OCc4cccc(OCc5nnn[n-]5)c4)c3)ccc2c1 ZINC000003790877 562938064 /nfs/dbraw/zinc/93/80/64/562938064.db2.gz LRHBOIAAXCZFCR-UHFFFAOYSA-N -1 0 439.475 4.485 1 0 IIAFRM CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003804749 562938320 /nfs/dbraw/zinc/93/83/20/562938320.db2.gz PVYGZXHEQJQJQC-UHFFFAOYSA-N -1 0 442.504 4.352 1 0 IIAFRM CCCn1c2nc(C34CCC(CCC(=O)[O-])(CC3)CC4)nc-2c2n(c1=O)C[C@@H](C(C)C)N2 ZINC000003943557 562939699 /nfs/dbraw/zinc/93/96/99/562939699.db2.gz SYGGDNIWKSBCDC-JEACLXLTSA-N -1 0 441.576 4.303 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358329 562981653 /nfs/dbraw/zinc/98/16/53/562981653.db2.gz ZIUZYSIAUTXUHH-HNNXBMFYSA-N -1 0 425.403 4.177 1 0 IIAFRM O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000012358457 562981739 /nfs/dbraw/zinc/98/17/39/562981739.db2.gz KDMDGOQIQZXYBU-QHCPKHFHSA-N -1 0 435.451 4.216 1 0 IIAFRM Cc1cccc(N2C(=O)CN(Cc3c(C(=O)[O-])[nH]c4cc(Cl)cc(Cl)c43)C2=O)c1 ZINC000013492840 562990710 /nfs/dbraw/zinc/99/07/10/562990710.db2.gz QYOGWOJOKMYAOA-UHFFFAOYSA-N -1 0 432.263 4.450 1 0 IIAFRM O=C([O-])C[C@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21 ZINC000013601269 562996829 /nfs/dbraw/zinc/99/68/29/562996829.db2.gz GYADFMDRLFWFST-CYBMUJFWSA-N -1 0 434.395 4.056 1 0 IIAFRM CCc1cc(C(=O)[O-])ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC ZINC000013671794 562999912 /nfs/dbraw/zinc/99/99/12/562999912.db2.gz YMKHMSHTUHYJPJ-UHFFFAOYSA-N -1 0 446.507 4.107 1 0 IIAFRM CCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682623 563001010 /nfs/dbraw/zinc/00/10/10/563001010.db2.gz DBQAETVCNRLWSC-UHFFFAOYSA-N -1 0 428.373 4.058 1 0 IIAFRM CCN1c2ncc(COc3cccc(C(=O)[O-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21 ZINC000013780565 563006490 /nfs/dbraw/zinc/00/64/90/563006490.db2.gz LWTPUALMLDLRFE-UHFFFAOYSA-N -1 0 438.871 4.155 1 0 IIAFRM CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)[O-])cc2)nc(N)n1 ZINC000026384736 563031528 /nfs/dbraw/zinc/03/15/28/563031528.db2.gz WONWFMKBQRHEHU-UHFFFAOYSA-N -1 0 443.301 4.258 1 0 IIAFRM CCCCc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026473998 563032130 /nfs/dbraw/zinc/03/21/30/563032130.db2.gz SLWXEESQCGWLNC-MHECFPHRSA-N -1 0 449.551 4.319 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985374 563038625 /nfs/dbraw/zinc/03/86/25/563038625.db2.gz MOCXCBDWCDVKND-PLHHRLDJSA-N -1 0 446.584 4.100 1 0 IIAFRM CN(CCCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1nc2ccccc2o1 ZINC000027312316 563041342 /nfs/dbraw/zinc/04/13/42/563041342.db2.gz GNAHFHQXZVRRPP-IBGZPJMESA-N -1 0 425.510 4.017 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)Nc1cccc(OC)c1 ZINC000027707062 563045561 /nfs/dbraw/zinc/04/55/61/563045561.db2.gz WCLONOKYROXQCI-FQEVSTJZSA-N -1 0 435.565 4.259 1 0 IIAFRM CCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000028007969 563049610 /nfs/dbraw/zinc/04/96/10/563049610.db2.gz PWEJTHONIDHCLI-JLVIMGNISA-N -1 0 433.512 4.487 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028569243 563058734 /nfs/dbraw/zinc/05/87/34/563058734.db2.gz BDLLIPYDNFENMY-ZDUSSCGKSA-N -1 0 427.394 4.436 1 0 in-vivo IIAFRM O=C([O-])COc1cc(Cl)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1 ZINC000028875653 563067662 /nfs/dbraw/zinc/06/76/62/563067662.db2.gz KAKGITVNDMUJNY-UHFFFAOYSA-N -1 0 444.818 4.362 1 0 IIAFRM CC(C)c1cc(Oc2c(Br)cc(CC(=O)[O-])cc2Br)n[nH]c1=O ZINC000034842470 563088259 /nfs/dbraw/zinc/08/82/59/563088259.db2.gz AOXRZYHUTQBXCN-UHFFFAOYSA-N -1 0 446.095 4.250 1 0 IIAFRM CCc1ccc(C[C@@H](O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)[O-])s2)cc1 ZINC000036159998 563091385 /nfs/dbraw/zinc/09/13/85/563091385.db2.gz HGNFVFHSIKQWQB-PMACEKPBSA-N -1 0 429.582 4.316 1 0 IIAFRM O=C1c2ccccc2C(=O)N1CCOC(=S)[N-]c1ccc(Cl)c(C(F)(F)F)c1 ZINC000045484884 563134196 /nfs/dbraw/zinc/13/41/96/563134196.db2.gz FEDNPUPBBGBLOG-UHFFFAOYSA-N -1 0 428.819 4.368 1 0 IIAFRM O=C([O-])C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CC[C@@H](c2ccc(F)nc2)C1 ZINC000049047303 563136669 /nfs/dbraw/zinc/13/66/69/563136669.db2.gz HASLRSOJAVCZLP-GOSISDBHSA-N -1 0 434.467 4.435 1 0 IIAFRM CS(=O)(=O)Nc1ccc(-c2cc(Cl)cc3c2O[C@@H](C(F)(F)F)C(C(=O)[O-])=C3)cc1 ZINC000066066616 563157209 /nfs/dbraw/zinc/15/72/09/563157209.db2.gz SRZRYXSPNGRFHP-MRXNPFEDSA-N -1 0 447.818 4.170 1 0 IIAFRM CC(C)[C@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071341656 563162639 /nfs/dbraw/zinc/16/26/39/563162639.db2.gz VBEVDTCMAJCTIQ-OAQYLSRUSA-N -1 0 430.382 4.332 1 0 IIAFRM O=C([O-])c1cc(-c2ccc(/C=C3\CC(=O)N(CCc4ccccc4)C3=O)[nH]2)ccc1Cl ZINC000073137870 563168735 /nfs/dbraw/zinc/16/87/35/563168735.db2.gz MZTJLVOQYAWECL-SFQUDFHCSA-N -1 0 434.879 4.418 1 0 IIAFRM C[C@H](Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)[O-] ZINC000073196070 563169923 /nfs/dbraw/zinc/16/99/23/563169923.db2.gz GNONYCVIRMFUNY-AWEZNQCLSA-N -1 0 432.505 4.453 1 0 IIAFRM COc1ccc([C@@H]2C(C(=O)[O-])=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl ZINC000084653623 563174992 /nfs/dbraw/zinc/17/49/92/563174992.db2.gz DOJAQNDIRBPMDC-WKOQKXSESA-N -1 0 425.868 4.144 1 0 IIAFRM CCN(Cc1ccc(CCC(=O)[O-])cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1 ZINC000096928991 563198480 /nfs/dbraw/zinc/19/84/80/563198480.db2.gz SJEHTDLJHGYAHI-UHFFFAOYSA-N -1 0 444.531 4.296 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(/C=C/n2ccnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000001545478 562922760 /nfs/dbraw/zinc/92/27/60/562922760.db2.gz VKJRLKJFWHHKFZ-FQTAANOTSA-N -1 0 435.549 4.423 1 0 IIAFRM c1ccc2nc(COc3cccc(OCc4ccccc4OCc4nnn[n-]4)c3)ccc2c1 ZINC000003790885 562938039 /nfs/dbraw/zinc/93/80/39/562938039.db2.gz BFFVXDAFIQWXFI-UHFFFAOYSA-N -1 0 439.475 4.485 1 0 IIAFRM COc1ccccc1Cn1c2ccccc2c(-c2ccc3c(c2)OCO3)c(C(=O)[O-])c1=O ZINC000003951209 562939759 /nfs/dbraw/zinc/93/97/59/562939759.db2.gz AFIJWQFQSLIFMC-UHFFFAOYSA-N -1 0 429.428 4.152 1 0 IIAFRM CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2c(F)cccc2F)c(OCC(=O)[O-])c1 ZINC000013782705 563006840 /nfs/dbraw/zinc/00/68/40/563006840.db2.gz OOPCWGWDZXXLFV-RVDMUPIBSA-N -1 0 433.451 4.279 1 0 IIAFRM CCOC(=O)N(CC(=O)[O-])C(=O)c1c(Cl)ccc2c1ccc(OC)c2C(F)(F)F ZINC000013823617 563010371 /nfs/dbraw/zinc/01/03/71/563010371.db2.gz CXJAYMWIQKICFL-UHFFFAOYSA-N -1 0 433.766 4.204 1 0 IIAFRM O=C([O-])c1cccnc1N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CC1CC1 ZINC000013832829 563011563 /nfs/dbraw/zinc/01/15/63/563011563.db2.gz TYTPFTUWWYOOMZ-UHFFFAOYSA-N -1 0 426.480 4.044 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)s1 ZINC000013887483 563013763 /nfs/dbraw/zinc/01/37/63/563013763.db2.gz KVKCZUHLEJGMPF-AEFFLSMTSA-N -1 0 428.535 4.272 1 0 IIAFRM COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)[O-])N(C(=O)N(C)c1ccccc1)C2 ZINC000013904223 563013822 /nfs/dbraw/zinc/01/38/22/563013822.db2.gz LFIJNLJPIFCAHT-QFIPXVFZSA-N -1 0 446.503 4.342 1 0 IIAFRM O=C([O-])C[C@@H](c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000013973070 563014042 /nfs/dbraw/zinc/01/40/42/563014042.db2.gz NNOYJUNBGWLDGM-DEOSSOPVSA-N -1 0 442.519 4.475 1 0 IIAFRM Nc1cccc(COc2c(Br)cc(CCC(=O)[O-])cc2Br)c1 ZINC000014969159 563016453 /nfs/dbraw/zinc/01/64/53/563016453.db2.gz UNNGIWGWNCAHFM-UHFFFAOYSA-N -1 0 429.108 4.390 1 0 IIAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCC(=O)[O-] ZINC000026572796 563033441 /nfs/dbraw/zinc/03/34/41/563033441.db2.gz HTBYRUMURVKPFJ-OALUTQOASA-N -1 0 426.513 4.010 1 0 IIAFRM COc1cccc(-c2ccsc2S(=O)(=O)[N-]c2onc(C)c2Br)c1 ZINC000026578581 563033998 /nfs/dbraw/zinc/03/39/98/563033998.db2.gz XOPBZFBTFZYQOC-UHFFFAOYSA-N -1 0 429.317 4.283 1 0 IIAFRM Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000026579541 563034129 /nfs/dbraw/zinc/03/41/29/563034129.db2.gz APWPVUKRIZNNBC-ZWKOTPCHSA-N -1 0 430.526 4.037 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026987613 563038738 /nfs/dbraw/zinc/03/87/38/563038738.db2.gz FKWUTGMTXJQTHC-OEZVSARVSA-N -1 0 444.568 4.309 1 0 IIAFRM CC(C)(Oc1ccccc1O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027760915 563046882 /nfs/dbraw/zinc/04/68/82/563046882.db2.gz KIDJMYVMUSQSMP-VQLHPMEFSA-N -1 0 427.497 4.486 1 0 IIAFRM CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028001320 563049202 /nfs/dbraw/zinc/04/92/02/563049202.db2.gz YEFODJIFJVHEIS-RRFGBZISSA-N -1 0 435.484 4.090 1 0 IIAFRM CCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028003304 563049369 /nfs/dbraw/zinc/04/93/69/563049369.db2.gz WVQDGTOQBZZIAO-IRUYWQDXSA-N -1 0 449.511 4.480 1 0 IIAFRM CCCc1c(OCCCSc2nnc(SCC(=O)[O-])s2)ccc(C(C)=O)c1O ZINC000028243800 563052096 /nfs/dbraw/zinc/05/20/96/563052096.db2.gz RRUNJEUMTFLLDY-UHFFFAOYSA-N -1 0 442.584 4.137 1 0 IIAFRM CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)[O-] ZINC000028369948 563053781 /nfs/dbraw/zinc/05/37/81/563053781.db2.gz ONPSUOOPYWPISK-DEOSSOPVSA-N -1 0 434.488 4.408 1 0 IIAFRM CCCc1ccc2c(c1CCC(=O)[O-])CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028771011 563064444 /nfs/dbraw/zinc/06/44/44/563064444.db2.gz VFIMJSXJZBVGRM-SFHVURJKSA-N -1 0 435.973 4.146 1 0 IIAFRM Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000034351362 563086116 /nfs/dbraw/zinc/08/61/16/563086116.db2.gz DUCSJTXDWXIGFN-UHFFFAOYSA-N -1 0 428.485 4.430 1 0 IIAFRM CCc1ccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)[O-])s2)cc1 ZINC000036159990 563091380 /nfs/dbraw/zinc/09/13/80/563091380.db2.gz HGNFVFHSIKQWQB-VQTJNVASSA-N -1 0 429.582 4.316 1 0 IIAFRM CC(C)(Oc1ccccc1O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242599 563092289 /nfs/dbraw/zinc/09/22/89/563092289.db2.gz KIDJMYVMUSQSMP-BIQUQMBWSA-N -1 0 427.497 4.486 1 0 IIAFRM Cc1cc(Br)cc(C)c1[N-]C(=S)OCCN1C(=O)c2ccccc2C1=O ZINC000040423230 563102604 /nfs/dbraw/zinc/10/26/04/563102604.db2.gz UGMYLTNMBQBBEB-UHFFFAOYSA-N -1 0 433.327 4.076 1 0 IIAFRM COc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)[O-])cc1C ZINC000040567020 563104962 /nfs/dbraw/zinc/10/49/62/563104962.db2.gz DZOLIOOSQOWBAR-UHFFFAOYSA-N -1 0 431.286 4.288 1 0 IIAFRM O=C([O-])[C@@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)Cc1ccccc1 ZINC000040577026 563105375 /nfs/dbraw/zinc/10/53/75/563105375.db2.gz IZWISKJFAJKRAP-XMMPIXPASA-N -1 0 428.488 4.102 1 0 IIAFRM CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000040763483 563106461 /nfs/dbraw/zinc/10/64/61/563106461.db2.gz YOBNPMLWWMKZRM-HXUWFJFHSA-N -1 0 434.879 4.023 1 0 IIAFRM Cc1ccc2ccn(S(=O)(=O)c3cccc(C(=O)Nc4ccc(C)cc4C(=O)[O-])c3)c2c1 ZINC000040973244 563115013 /nfs/dbraw/zinc/11/50/13/563115013.db2.gz PAVGCXGVGFDVPX-UHFFFAOYSA-N -1 0 448.500 4.446 1 0 IIAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1 ZINC000043200300 563119382 /nfs/dbraw/zinc/11/93/82/563119382.db2.gz OQJKUODFNJUYDD-UHFFFAOYSA-N -1 0 430.844 4.227 1 0 IIAFRM [O-]C(c1cnc(N2CCN(c3cccc(Cl)c3)CC2)s1)(C(F)(F)F)C(F)(F)F ZINC000064527970 563154676 /nfs/dbraw/zinc/15/46/76/563154676.db2.gz SAWDHXHDUWKJIJ-UHFFFAOYSA-N -1 0 445.816 4.435 1 0 IIAFRM Cc1ccc(N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2)cc1 ZINC000064540855 563155353 /nfs/dbraw/zinc/15/53/53/563155353.db2.gz SDYIEZQWPNAGDL-UHFFFAOYSA-N -1 0 425.398 4.090 1 0 IIAFRM CC(C)[C@@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071341655 563162678 /nfs/dbraw/zinc/16/26/78/563162678.db2.gz VBEVDTCMAJCTIQ-NRFANRHFSA-N -1 0 430.382 4.332 1 0 IIAFRM CCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)[O-] ZINC000072172326 563165113 /nfs/dbraw/zinc/16/51/13/563165113.db2.gz SGBDWEQJXGXPOY-HSZRJFAPSA-N -1 0 448.519 4.255 1 0 IIAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ncncc2-c2ccccc2)c(F)c1 ZINC000095581628 563187703 /nfs/dbraw/zinc/18/77/03/563187703.db2.gz OPFHVXJNRZEVNI-UHFFFAOYSA-N -1 0 428.470 4.332 1 0 IIAFRM CCN(Cc1ccc(C(=O)NCc2ccc(CCC(=O)[O-])cc2)cc1)C(=O)c1ccccc1 ZINC000096929003 563198452 /nfs/dbraw/zinc/19/84/52/563198452.db2.gz GVASITVDTNQAOG-UHFFFAOYSA-N -1 0 444.531 4.296 1 0 IIAFRM C[C@H](CC[C@@H](O)[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040164367 574414530 /nfs/dbraw/zinc/41/45/30/574414530.db2.gz NRDKNLGDNLHWHG-IYELHLJQSA-N -1 0 436.633 4.229 1 0 endogenous,in-man IIAFRM Cc1nn(-c2nc(C)cc(C)n2)c2nc(-c3cccc(Br)c3)cc(C(=O)[O-])c12 ZINC000002659321 562929533 /nfs/dbraw/zinc/92/95/33/562929533.db2.gz UFNRRXFRWZWBFG-UHFFFAOYSA-N -1 0 438.285 4.263 3 0 IIAFRM O=c1c([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000005957200 562945513 /nfs/dbraw/zinc/94/55/13/562945513.db2.gz GQTBFFAHMNPGTR-RBBKRZOGSA-N -1 0 442.906 4.248 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)[O-] ZINC000013125842 562984838 /nfs/dbraw/zinc/98/48/38/562984838.db2.gz WICXESXIFJBBJC-OAQYLSRUSA-N -1 0 442.899 4.289 3 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026989804 563038734 /nfs/dbraw/zinc/03/87/34/563038734.db2.gz FKWUTGMTXJQTHC-FSLCPSDZSA-N -1 0 444.568 4.309 1 0 IIAFRM O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1 ZINC000027993964 563049082 /nfs/dbraw/zinc/04/90/82/563049082.db2.gz ARVQXVVOGZAEQF-UHFFFAOYSA-N -1 0 448.529 4.039 1 0 IIAFRM CN1CCc2c(c3cc(S(=O)(=O)[O-])ccc3n2C(=O)c2ccc(-c3ccccc3)cc2)C1 ZINC000028124195 563051108 /nfs/dbraw/zinc/05/11/08/563051108.db2.gz YRGSWMOIIMYKPY-UHFFFAOYSA-N -1 0 446.528 4.231 1 0 IIAFRM C[C@H](CC(=O)[O-])n1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028344959 563052916 /nfs/dbraw/zinc/05/29/16/563052916.db2.gz RBVOWPSSRZWGBX-CQSZACIVSA-N -1 0 430.501 4.496 1 0 IIAFRM CC(C)c1ccc2c(c1CCC(=O)[O-])CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028768882 563064263 /nfs/dbraw/zinc/06/42/63/563064263.db2.gz GNFABGNHHHWVSP-QGZVFWFLSA-N -1 0 435.973 4.316 1 0 IIAFRM COC(=O)[C@H](CC(=O)[O-])NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878830 563067693 /nfs/dbraw/zinc/06/76/93/563067693.db2.gz FUWFOPNLWHUEOU-OEMRDNBMSA-N -1 0 444.366 4.117 1 0 IIAFRM Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029552971 563082025 /nfs/dbraw/zinc/08/20/25/563082025.db2.gz WDFDWXRHRNKDBU-GOSISDBHSA-N -1 0 426.519 4.421 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@H]2CC[C@@H](O)Cc2cccc(Cl)c2)cc1 ZINC000036160126 563091373 /nfs/dbraw/zinc/09/13/73/563091373.db2.gz APXHYSJSTXRVDF-FGZHOGPDSA-N -1 0 429.944 4.346 1 0 IIAFRM CCCc1ccccc1OC[C@@H](O)COc1cc2oc(C(=O)[O-])cc(=O)c2cc1CCC ZINC000039213250 563098886 /nfs/dbraw/zinc/09/88/86/563098886.db2.gz UYJPUBBNXVJIGE-GOSISDBHSA-N -1 0 440.492 4.215 1 0 IIAFRM COc1cccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2cccc(OC)c2)c1 ZINC000040506293 563104307 /nfs/dbraw/zinc/10/43/07/563104307.db2.gz HSNQUSBGTKNZAU-UHFFFAOYSA-N -1 0 444.406 4.393 1 0 IIAFRM Cc1c2ccccc2[nH]c1C(=O)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000045302226 563129438 /nfs/dbraw/zinc/12/94/38/563129438.db2.gz VCDKTAFVTUHFFH-JOCHJYFZSA-N -1 0 441.487 4.154 1 0 IIAFRM O=C([O-])C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CC[C@@H](c2cccnc2F)C1 ZINC000049089886 563138130 /nfs/dbraw/zinc/13/81/30/563138130.db2.gz QQFZIJVFVZPNPI-GOSISDBHSA-N -1 0 434.467 4.435 1 0 IIAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1 ZINC000049111118 563138232 /nfs/dbraw/zinc/13/82/32/563138232.db2.gz LVXIISQGZIACJF-UHFFFAOYSA-N -1 0 448.834 4.366 1 0 IIAFRM C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058543019 563144333 /nfs/dbraw/zinc/14/43/33/563144333.db2.gz XTAHWZGDBTVOMU-HLTSLATOSA-N -1 0 442.662 4.281 1 0 IIAFRM COc1ccc(-c2ccn(-c3ccc(C(=O)[O-])nc3)c2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071282146 563161540 /nfs/dbraw/zinc/16/15/40/563161540.db2.gz HOJFHRGFKYOQMO-UHFFFAOYSA-N -1 0 427.460 4.320 1 0 IIAFRM CCC[C@H](Oc1cnn(-c2ccc(OC)cc2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000082158025 563173862 /nfs/dbraw/zinc/17/38/62/563173862.db2.gz SQCZTJQIJYOJOI-QFIPXVFZSA-N -1 0 437.496 4.006 1 0 IIAFRM O=C([O-])C(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1C(=O)c1ccccc1 ZINC000084619151 563174551 /nfs/dbraw/zinc/17/45/51/563174551.db2.gz PPHIAMMNNOFOJG-UHFFFAOYSA-N -1 0 444.468 4.408 1 0 IIAFRM Cn1cc(-c2ccccc2)c(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2F)n1 ZINC000095585590 563188963 /nfs/dbraw/zinc/18/89/63/563188963.db2.gz LLRRFBPMDQYEOR-UHFFFAOYSA-N -1 0 430.486 4.276 1 0 IIAFRM CCC[C@@H](Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000096170469 563195581 /nfs/dbraw/zinc/19/55/81/563195581.db2.gz BSIHWVZFJPPICH-OAQYLSRUSA-N -1 0 425.460 4.136 1 0 IIAFRM Cc1cccc(N2CCN(C(=O)Cc3c4cc(Cl)ccc4[nH]c3C(=O)[O-])CC2)c1C ZINC000004057519 132269297 /nfs/dbraw/zinc/26/92/97/132269297.db2.gz DKPWDKDIPZQOLB-UHFFFAOYSA-N -1 0 425.916 4.028 3 0 IIAFRM Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)s1 ZINC000001492466 562922290 /nfs/dbraw/zinc/92/22/90/562922290.db2.gz PRLNDRLUOCYTMD-SFHVURJKSA-N -1 0 426.519 4.421 1 0 IIAFRM O=C([O-])CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000003979800 562940368 /nfs/dbraw/zinc/94/03/68/562940368.db2.gz BGIIQHLOAQSIFC-RBUKOAKNSA-N -1 0 429.479 4.415 1 0 IIAFRM Cc1ccc(N2C(=O)CN(Cc3c(C(=O)[O-])[nH]c4cc(Cl)cc(Cl)c43)C2=O)cc1 ZINC000013492839 562990714 /nfs/dbraw/zinc/99/07/14/562990714.db2.gz DHRVFYPUBAVXCQ-UHFFFAOYSA-N -1 0 432.263 4.450 1 0 IIAFRM CC1=C(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])Cc2ccccc21 ZINC000013589844 562996491 /nfs/dbraw/zinc/99/64/91/562996491.db2.gz VXQQAKSHJUJWQQ-DEOSSOPVSA-N -1 0 440.499 4.081 1 0 IIAFRM CC1(C)C[C@@H](NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c2cc(Cl)ccc2O1 ZINC000013608402 562997564 /nfs/dbraw/zinc/99/75/64/562997564.db2.gz CRHUPJNQBYHYNG-OAHLLOKOSA-N -1 0 429.325 4.284 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781614 563006712 /nfs/dbraw/zinc/00/67/12/563006712.db2.gz JTCMVYSMLZJQND-QFIPXVFZSA-N -1 0 435.549 4.297 1 0 IIAFRM CC(C)c1c2ccccc2nc(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013824741 563010421 /nfs/dbraw/zinc/01/04/21/563010421.db2.gz WFJBUGLKYOMEIA-MSOLQXFVSA-N -1 0 427.472 4.130 1 0 in-vitro IIAFRM CCOc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832289 563011317 /nfs/dbraw/zinc/01/13/17/563011317.db2.gz WGAVDXWIDUTDIS-UHFFFAOYSA-N -1 0 440.463 4.029 1 0 IIAFRM CCCCc1ncc(C(=O)[O-])c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 ZINC000013832791 563011453 /nfs/dbraw/zinc/01/14/53/563011453.db2.gz ONSYFNULOXNZMG-UHFFFAOYSA-N -1 0 443.511 4.001 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnc(Cl)cc1C(=O)[O-] ZINC000013832809 563011478 /nfs/dbraw/zinc/01/14/78/563011478.db2.gz SIUNNVSGMWECCO-UHFFFAOYSA-N -1 0 449.902 4.092 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(F)cc1C(=O)[O-] ZINC000013832836 563011570 /nfs/dbraw/zinc/01/15/70/563011570.db2.gz BBGNUQCNZXJBOR-UHFFFAOYSA-N -1 0 432.459 4.183 1 0 IIAFRM C[C@H](c1nc2cc(C(F)(F)F)ccc2s1)n1nc(CC(=O)[O-])c2ccccc2c1=O ZINC000013860813 563012633 /nfs/dbraw/zinc/01/26/33/563012633.db2.gz VWBUHKPYKSDAMZ-SNVBAGLBSA-N -1 0 433.411 4.261 1 0 IIAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC(=O)[O-] ZINC000013863463 563013359 /nfs/dbraw/zinc/01/33/59/563013359.db2.gz HTBYRUMURVKPFJ-RBUKOAKNSA-N -1 0 426.513 4.010 1 0 IIAFRM O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2 ZINC000014964549 563016311 /nfs/dbraw/zinc/01/63/11/563016311.db2.gz JHYUCKZDTDDZKD-UHFFFAOYSA-N -1 0 437.521 4.072 1 0 IIAFRM C[C@@H](c1ccccc1)[C@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026022254 563028709 /nfs/dbraw/zinc/02/87/09/563028709.db2.gz VEULSNXBSOEGHO-PBXYQMRSSA-N -1 0 443.609 4.472 1 0 IIAFRM CCC[C@@H](C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026987710 563038737 /nfs/dbraw/zinc/03/87/37/563038737.db2.gz GEADEWLQJFNDLL-OVOIRYPZSA-N -1 0 430.585 4.437 1 0 IIAFRM O=C([O-])c1ccc2c(c1)/C(=C\CCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 ZINC000027083515 563039062 /nfs/dbraw/zinc/03/90/62/563039062.db2.gz UXVGRDYPJCHZQC-NHDPSOOVSA-N -1 0 435.501 4.078 1 0 IIAFRM CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(C[C@@H](C(N)=O)C(=O)[O-])cc3)ccc21 ZINC000027109485 563040015 /nfs/dbraw/zinc/04/00/15/563040015.db2.gz IBCMQBDTMHNSHY-FQEVSTJZSA-N -1 0 439.552 4.222 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccc(Cl)cc2)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027208888 563040879 /nfs/dbraw/zinc/04/08/79/563040879.db2.gz LPRDUAYOVHZWOT-FQEVSTJZSA-N -1 0 430.888 4.302 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2sccc2COc2ccc(C)cc2)c1Br ZINC000028006561 563049470 /nfs/dbraw/zinc/04/94/70/563049470.db2.gz VUORJVHDOWDKQI-UHFFFAOYSA-N -1 0 443.344 4.495 1 0 IIAFRM O=C([O-])C[C@@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1c[nH]c(-c2ccccc2)n1 ZINC000028123040 563051126 /nfs/dbraw/zinc/05/11/26/563051126.db2.gz DWJQZIHHRDLINO-QFIPXVFZSA-N -1 0 433.487 4.200 1 0 IIAFRM C[C@@H](CC(=O)[O-])n1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028344953 563052954 /nfs/dbraw/zinc/05/29/54/563052954.db2.gz RBVOWPSSRZWGBX-AWEZNQCLSA-N -1 0 430.501 4.496 1 0 IIAFRM Cc1cc(OCCCOc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2n1 ZINC000028706725 563062098 /nfs/dbraw/zinc/06/20/98/563062098.db2.gz HJRQGDBEXBTKJY-QHCPKHFHSA-N -1 0 447.491 4.104 1 0 IIAFRM CCCCc1ncc(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 ZINC000029252335 563077349 /nfs/dbraw/zinc/07/73/49/563077349.db2.gz WDXNHTUFJUBAOM-UHFFFAOYSA-N -1 0 441.495 4.096 1 0 IIAFRM Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)nc1 ZINC000034717797 563086977 /nfs/dbraw/zinc/08/69/77/563086977.db2.gz NSSDNGCVMTYQEN-HSZRJFAPSA-N -1 0 442.899 4.496 1 0 IIAFRM Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)nc1 ZINC000034717796 563086989 /nfs/dbraw/zinc/08/69/89/563086989.db2.gz NSSDNGCVMTYQEN-QHCPKHFHSA-N -1 0 442.899 4.496 1 0 IIAFRM CC(C)(Oc1ccccc1O)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242595 563092302 /nfs/dbraw/zinc/09/23/02/563092302.db2.gz KIDJMYVMUSQSMP-QSUIMUHQSA-N -1 0 427.497 4.486 1 0 IIAFRM CC[C@H](Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000040380413 563099723 /nfs/dbraw/zinc/09/97/23/563099723.db2.gz PQGSGRHMFZFYPG-CYBMUJFWSA-N -1 0 427.394 4.436 1 0 IIAFRM Cc1ccc([C@H]([N-]c2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(F)(F)F)o1 ZINC000040848595 563107865 /nfs/dbraw/zinc/10/78/65/563107865.db2.gz RRCQIPREKQKIMK-AWEZNQCLSA-N -1 0 441.435 4.306 1 0 IIAFRM O=C(c1cnc(SCc2ccccc2)cn1)n1[n-]c(=O)c2cc(Br)ccc21 ZINC000040849177 563107937 /nfs/dbraw/zinc/10/79/37/563107937.db2.gz NUUSFDYNMJIOJJ-UHFFFAOYSA-N -1 0 441.310 4.275 1 0 IIAFRM Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1CC(=O)[O-] ZINC000053229161 563141299 /nfs/dbraw/zinc/14/12/99/563141299.db2.gz LDYBJNSNFYSDIW-ODLFYWEKSA-N -1 0 430.464 4.395 1 0 IIAFRM Cc1cccc2c1c(Cc1nn([C@H](C(=O)[O-])c3ccccc3)c(=O)c3ccccc13)cn2C ZINC000068198720 563161102 /nfs/dbraw/zinc/16/11/02/563161102.db2.gz UAYYAAIBVQDTIU-VWLOTQADSA-N -1 0 437.499 4.461 1 0 IIAFRM Cc1nn(C(C)(C)C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1C(=O)N[C@@H](C)C(C)(C)C ZINC000073223368 563170886 /nfs/dbraw/zinc/17/08/86/563170886.db2.gz RVYSGEXWPGHSKN-INIZCTEOSA-N -1 0 434.606 4.220 1 0 IIAFRM Cc1cc(S(=O)(=O)[N-]c2cscn2)ccc1Oc1ccccc1-c1ccnn1C ZINC000095585732 563189069 /nfs/dbraw/zinc/18/90/69/563189069.db2.gz JPNCHBRDGOEKBW-UHFFFAOYSA-N -1 0 426.523 4.445 1 0 IIAFRM CC[C@H](C(=O)[O-])N1Cc2sc(/C=C/c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O ZINC000095605599 563194048 /nfs/dbraw/zinc/19/40/48/563194048.db2.gz QKSNGQHNRJSIGH-LHRNQBEKSA-N -1 0 431.457 4.305 1 0 IIAFRM CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc([O-])c(Cl)c2)CC1 ZINC000095665453 563194347 /nfs/dbraw/zinc/19/43/47/563194347.db2.gz RPMDZCDHJZIPPJ-UHFFFAOYSA-N -1 0 431.916 4.300 3 0 IIAFRM O=C([O-])C[C@H](c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000003988145 562940435 /nfs/dbraw/zinc/94/04/35/562940435.db2.gz NNOYJUNBGWLDGM-XMMPIXPASA-N -1 0 442.519 4.475 1 0 IIAFRM O=C([O-])CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682518 563000979 /nfs/dbraw/zinc/00/09/79/563000979.db2.gz RXCYESDNNJKLOO-UHFFFAOYSA-N -1 0 449.347 4.049 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2C(N)=O)c1C ZINC000013782450 563006851 /nfs/dbraw/zinc/00/68/51/563006851.db2.gz MCLUDZBONQYSJK-UHFFFAOYSA-N -1 0 427.526 4.057 1 0 IIAFRM O=C([O-])[C@H]1Cc2c([nH]c3ccccc32)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013797694 563007577 /nfs/dbraw/zinc/00/75/77/563007577.db2.gz YDDLGJKZEJWWDF-HSZRJFAPSA-N -1 0 448.500 4.160 1 0 IIAFRM CCCc1c(COc2ccc(C(=O)C(C)(C)Cc3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000013824165 563010320 /nfs/dbraw/zinc/01/03/20/563010320.db2.gz UHCZMLPIUVXVDO-UHFFFAOYSA-N -1 0 436.512 4.091 1 0 IIAFRM Cc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)[O-])cc2)c2cc(C(C)C)cccc1-2 ZINC000013826247 563010527 /nfs/dbraw/zinc/01/05/27/563010527.db2.gz DUYDXICLGPOYFY-UHFFFAOYSA-N -1 0 441.549 4.208 1 0 IIAFRM C[C@@H](c1ccccc1)[C@@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026022240 563028660 /nfs/dbraw/zinc/02/86/60/563028660.db2.gz VEULSNXBSOEGHO-SNZPTYAISA-N -1 0 443.609 4.472 1 0 IIAFRM CN(CCOc1ccc(C[C@@H](Oc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000026253993 563030186 /nfs/dbraw/zinc/03/01/86/563030186.db2.gz CSDXBCRDTKBFAL-HSZRJFAPSA-N -1 0 432.476 4.418 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985510 563038578 /nfs/dbraw/zinc/03/85/78/563038578.db2.gz MOCXCBDWCDVKND-ATCUIPFESA-N -1 0 446.584 4.100 1 0 IIAFRM CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029489741 563081585 /nfs/dbraw/zinc/08/15/85/563081585.db2.gz RCKNJRLIOFDXPQ-FQEVSTJZSA-N -1 0 449.532 4.140 1 0 IIAFRM O=C([O-])c1cn(CCO)c2cc(Cl)c(Cc3cccc(Cl)c3Cl)cc2c1=O ZINC000033818005 563084682 /nfs/dbraw/zinc/08/46/82/563084682.db2.gz VACAAOPFMOFFDX-UHFFFAOYSA-N -1 0 426.683 4.243 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@H]2CC[C@H](O)Cc2cccc(Cl)c2)cc1 ZINC000036160131 563091405 /nfs/dbraw/zinc/09/14/05/563091405.db2.gz APXHYSJSTXRVDF-YADHBBJMSA-N -1 0 429.944 4.346 1 0 IIAFRM CCCc1ccccc1OC[C@H](O)COc1cc2oc(C(=O)[O-])cc(=O)c2cc1CCC ZINC000039213249 563098926 /nfs/dbraw/zinc/09/89/26/563098926.db2.gz UYJPUBBNXVJIGE-SFHVURJKSA-N -1 0 440.492 4.215 1 0 IIAFRM COc1ccc(OC)c(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000040980847 563115536 /nfs/dbraw/zinc/11/55/36/563115536.db2.gz YDCCUGWQZZRBSK-UHFFFAOYSA-N -1 0 431.080 4.187 1 0 IIAFRM CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)[O-])c1 ZINC000043127483 563119055 /nfs/dbraw/zinc/11/90/55/563119055.db2.gz PCMUEDIHLGLRQZ-UHFFFAOYSA-N -1 0 445.516 4.091 1 0 IIAFRM O=C([O-])c1cc2c3ccccc3n(Cc3ccccc3)c2c(CC[N@H+]2CCC[C@H]2C(=O)[O-])n1 ZINC000045299213 563128952 /nfs/dbraw/zinc/12/89/52/563128952.db2.gz XCPNGUVKDCZHFL-QHCPKHFHSA-N -1 0 443.503 4.028 1 0 IIAFRM O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000049807945 563140237 /nfs/dbraw/zinc/14/02/37/563140237.db2.gz RFBBKQJAYXXAQO-UHFFFAOYSA-N -1 0 449.536 4.010 1 0 IIAFRM Cc1nn(C)c(C)c1S(=O)(=O)[N-]c1ccc2[nH]nc(-c3cc4ccc(C)cc4[nH]3)c2c1 ZINC000066076327 563157620 /nfs/dbraw/zinc/15/76/20/563157620.db2.gz XBKNXSUAAUFEJN-UHFFFAOYSA-N -1 0 434.525 4.171 1 0 IIAFRM Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)[O-] ZINC000095560307 563182187 /nfs/dbraw/zinc/18/21/87/563182187.db2.gz LHJBIDCEMZGCSP-UHFFFAOYSA-N -1 0 425.847 4.099 1 0 IIAFRM COc1cc(OC)c(-c2coc3c(OC)c([O-])c(CC=C(C)C)c(O)c3c2=O)cc1OC ZINC000014438242 291382611 /nfs/dbraw/zinc/38/26/11/291382611.db2.gz PIYOXJNPMRGPBI-UHFFFAOYSA-N -1 0 442.464 4.414 1 0 biogenic,in-vitro IIAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(C(=O)[O-])s1 ZINC000001537668 562922557 /nfs/dbraw/zinc/92/25/57/562922557.db2.gz ACKLWEGKSRZTAP-UHFFFAOYSA-N -1 0 434.525 4.495 1 0 IIAFRM Cc1cc(CCC(=O)[O-])[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000012352736 562981244 /nfs/dbraw/zinc/98/12/44/562981244.db2.gz QKAUOZDTEZWAOG-JYRVWZFOSA-N -1 0 441.850 4.159 1 0 IIAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccccn3)CCCC2)C(=O)[O-])cc1 ZINC000013445320 562986945 /nfs/dbraw/zinc/98/69/45/562986945.db2.gz BZAIRWJDGMWPRS-QFIPXVFZSA-N -1 0 444.531 4.381 1 0 IIAFRM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c([C@@H](O)c2ccc(F)cc2)c1 ZINC000013602451 562996957 /nfs/dbraw/zinc/99/69/57/562996957.db2.gz JLRFZRFZFZGWFE-FQEVSTJZSA-N -1 0 425.412 4.045 1 0 IIAFRM CCCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682627 563001065 /nfs/dbraw/zinc/00/10/65/563001065.db2.gz IQMBNDWOOAIOLL-UHFFFAOYSA-N -1 0 442.400 4.448 1 0 IIAFRM O=C([O-])CCC[C@@H](CCCNS(=O)(=O)c1ccc(Cl)cc1)CCc1cccnc1 ZINC000013730314 563001655 /nfs/dbraw/zinc/00/16/55/563001655.db2.gz ZOICXOZNBGFULL-KRWDZBQOSA-N -1 0 438.977 4.297 1 0 IIAFRM O=C([O-])CCCCC[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 ZINC000013730224 563001677 /nfs/dbraw/zinc/00/16/77/563001677.db2.gz KLZLMTUKYHZEBQ-OAHLLOKOSA-N -1 0 445.368 4.486 1 0 IIAFRM COc1ccc(S(=O)(=O)NCCCC[C@H](CCCc2cccnc2)CCC(=O)[O-])cc1 ZINC000013730357 563001682 /nfs/dbraw/zinc/00/16/82/563001682.db2.gz DGVWPPLXIBZQHJ-LJQANCHMSA-N -1 0 448.585 4.043 1 0 IIAFRM CCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)[O-])cc2)c2cccccc1-2 ZINC000013826235 563010481 /nfs/dbraw/zinc/01/04/81/563010481.db2.gz MQXKSQJZLVZKMY-UHFFFAOYSA-N -1 0 441.549 4.118 1 0 IIAFRM O=C([O-])Cc1nn(Cc2nc3c(ccc4ccccc34)s2)c(=O)c2ccc(Cl)cc12 ZINC000013860805 563012608 /nfs/dbraw/zinc/01/26/08/563012608.db2.gz QNAYWPPENIEFMQ-UHFFFAOYSA-N -1 0 435.892 4.488 1 0 IIAFRM O=C([O-])Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12 ZINC000013860816 563012621 /nfs/dbraw/zinc/01/26/21/563012621.db2.gz BGHHGDWAAUYVET-UHFFFAOYSA-N -1 0 427.485 4.349 1 0 IIAFRM O=C([O-])c1ccc(Cn2c3ccccc3c3c2CN(C(=O)c2ccc(O)cc2)CC3)cc1 ZINC000014946237 563015370 /nfs/dbraw/zinc/01/53/70/563015370.db2.gz GTDWWRUAZKFJBC-UHFFFAOYSA-N -1 0 426.472 4.292 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)[O-])cc1 ZINC000026833878 563037292 /nfs/dbraw/zinc/03/72/92/563037292.db2.gz WHSXOSCUKMNJKZ-QFIPXVFZSA-N -1 0 444.491 4.169 1 0 IIAFRM CC[C@H](C(=O)[O-])n1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028345350 563053059 /nfs/dbraw/zinc/05/30/59/563053059.db2.gz FIPFUOSSUXVXFZ-LJQANCHMSA-N -1 0 430.501 4.496 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)[O-] ZINC000028569401 563058809 /nfs/dbraw/zinc/05/88/09/563058809.db2.gz SSDRFTJAKXCHTF-ZDUSSCGKSA-N -1 0 427.394 4.436 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)[O-] ZINC000028569402 563058946 /nfs/dbraw/zinc/05/89/46/563058946.db2.gz SSDRFTJAKXCHTF-CYBMUJFWSA-N -1 0 427.394 4.436 1 0 IIAFRM CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)c(=O)cc2[O-] ZINC000028761820 563063824 /nfs/dbraw/zinc/06/38/24/563063824.db2.gz USCCZRYBRQICBM-UHFFFAOYSA-N -1 0 429.505 4.226 1 0 IIAFRM CCCN(C(=O)CC(=O)[O-])C1=C(C)C[C@@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O ZINC000028869632 563067378 /nfs/dbraw/zinc/06/73/78/563067378.db2.gz CCFUBKFBAQEAGV-AVRDEDQJSA-N -1 0 449.551 4.291 1 0 IIAFRM CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[O-])CC(C)C ZINC000029216600 563076718 /nfs/dbraw/zinc/07/67/18/563076718.db2.gz BQOKFWQTKSZIMZ-GCJKJVERSA-N -1 0 443.588 4.029 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@H]2OC(=O)[N-]C2=O)cc1 ZINC000029324754 563078025 /nfs/dbraw/zinc/07/80/25/563078025.db2.gz NFYWHVRQJLTAFE-FCHUYYIVSA-N -1 0 434.492 4.274 1 0 IIAFRM O=C([O-])CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(OC(F)(F)F)c1 ZINC000036160102 563091366 /nfs/dbraw/zinc/09/13/66/563091366.db2.gz SWEULPXWCJTJIE-ZWKOTPCHSA-N -1 0 445.478 4.295 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)s1 ZINC000036160034 563091397 /nfs/dbraw/zinc/09/13/97/563091397.db2.gz NESDMEUWISZOKC-ZWKOTPCHSA-N -1 0 435.973 4.407 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000036330367 563092824 /nfs/dbraw/zinc/09/28/24/563092824.db2.gz JGRNPBJNNBQZGQ-QFIPXVFZSA-N -1 0 437.565 4.037 1 0 IIAFRM CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cc1 ZINC000036485853 563095611 /nfs/dbraw/zinc/09/56/11/563095611.db2.gz ANMKPHOCPUVRHE-UHFFFAOYSA-N -1 0 448.610 4.104 1 0 IIAFRM CC[C@@H](Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)[O-] ZINC000040873517 563109205 /nfs/dbraw/zinc/10/92/05/563109205.db2.gz HPISAFBFGZOPOG-LBPRGKRZSA-N -1 0 427.394 4.436 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1cccc(I)c1 ZINC000040950715 563113927 /nfs/dbraw/zinc/11/39/27/563113927.db2.gz XXKPDKJFYFFGDO-KRWDZBQOSA-N -1 0 428.225 4.405 1 0 IIAFRM O=C([O-])c1ccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)cc1 ZINC000045253416 563126838 /nfs/dbraw/zinc/12/68/38/563126838.db2.gz XQJOLZVIIVYTIS-UHFFFAOYSA-N -1 0 433.489 4.097 1 0 IIAFRM O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045316474 563129859 /nfs/dbraw/zinc/12/98/59/563129859.db2.gz PHQOBFYGHBBCBV-UHFFFAOYSA-N -1 0 433.489 4.097 1 0 IIAFRM O=C([O-])c1cccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c1 ZINC000045317940 563130037 /nfs/dbraw/zinc/13/00/37/563130037.db2.gz QUDXDLFCRIUESD-UHFFFAOYSA-N -1 0 433.489 4.097 1 0 IIAFRM O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCOCC1)c(-c1ccccn1)c2C1CCCCC1 ZINC000045373046 563133538 /nfs/dbraw/zinc/13/35/38/563133538.db2.gz YWGWEDCARRECND-UHFFFAOYSA-N -1 0 447.535 4.308 1 0 IIAFRM CCC(=S)[N-]S(=O)(=O)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 ZINC000049803421 563140122 /nfs/dbraw/zinc/14/01/22/563140122.db2.gz PZNTWXCUJZUPEY-UHFFFAOYSA-N -1 0 443.594 4.435 1 0 IIAFRM COc1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)[O-])cc2)c1 ZINC000058574938 563144775 /nfs/dbraw/zinc/14/47/75/563144775.db2.gz NCIFKAOZYHETRY-AWNIVKPZSA-N -1 0 428.444 4.272 1 0 IIAFRM Cc1cc(CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251369 563159881 /nfs/dbraw/zinc/15/98/81/563159881.db2.gz AXPYHUHWSHJTCI-GOSISDBHSA-N -1 0 437.323 4.368 1 0 IIAFRM CS(=O)(=O)[N-]n1c(=O)c2cc(-c3ccccc3)sc2nc1SC1CCCCC1 ZINC000084742169 563179295 /nfs/dbraw/zinc/17/92/95/563179295.db2.gz VRNNETZNAHYOJJ-UHFFFAOYSA-N -1 0 435.596 4.053 1 0 IIAFRM O=c1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)[n-]n21 ZINC000095584730 563188606 /nfs/dbraw/zinc/18/86/06/563188606.db2.gz FOOGAHCTIZBPQW-UHFFFAOYSA-N -1 0 447.244 4.188 1 0 IIAFRM CC(=O)CCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000012358421 132340853 /nfs/dbraw/zinc/34/08/53/132340853.db2.gz QXPLONOPGONGBP-QHCPKHFHSA-N -1 0 439.508 4.026 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)s1 ZINC000003797185 562938128 /nfs/dbraw/zinc/93/81/28/562938128.db2.gz PRLNDRLUOCYTMD-GOSISDBHSA-N -1 0 426.519 4.421 1 0 IIAFRM CCS[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358300 562981650 /nfs/dbraw/zinc/98/16/50/562981650.db2.gz LABQGOAHNVOQRG-GOSISDBHSA-N -1 0 441.471 4.393 1 0 IIAFRM Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)[O-])ccc2n1Cc1ccccc1 ZINC000013445835 562986932 /nfs/dbraw/zinc/98/69/32/562986932.db2.gz HPYJQHRYCGNSRU-UHFFFAOYSA-N -1 0 428.488 4.303 1 0 IIAFRM O=C([O-])c1ccccc1Cn1nnc(-c2cccc(OCc3nc4ccccc4s3)c2)n1 ZINC000013452825 562987564 /nfs/dbraw/zinc/98/75/64/562987564.db2.gz SNGHLRGZVAQIAG-UHFFFAOYSA-N -1 0 443.488 4.275 1 0 IIAFRM O=C([O-])CCC[C@H](CCCNS(=O)(=O)c1ccc(Cl)cc1)CCc1cccnc1 ZINC000013730317 563001701 /nfs/dbraw/zinc/00/17/01/563001701.db2.gz ZOICXOZNBGFULL-QGZVFWFLSA-N -1 0 438.977 4.297 1 0 IIAFRM COc1ccc2c(C(=S)N(C)CC(=O)[O-])cc(Br)cc2c1Br ZINC000013823544 563010247 /nfs/dbraw/zinc/01/02/47/563010247.db2.gz WGCUTKXGCZXVBO-UHFFFAOYSA-N -1 0 447.148 4.065 1 0 IIAFRM CN(CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000026254000 563030147 /nfs/dbraw/zinc/03/01/47/563030147.db2.gz CSDXBCRDTKBFAL-QHCPKHFHSA-N -1 0 432.476 4.418 1 0 IIAFRM O=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCCc1ccccc1 ZINC000026664629 563035059 /nfs/dbraw/zinc/03/50/59/563035059.db2.gz MEYZSYYUSGXSBW-GOSISDBHSA-N -1 0 443.352 4.233 1 0 IIAFRM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(=O)NC1CCCCC1 ZINC000027653156 563045248 /nfs/dbraw/zinc/04/52/48/563045248.db2.gz KMQAVDUVVBJBAN-DENIHFKCSA-N -1 0 430.589 4.080 1 0 IIAFRM CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCC(=O)[O-])CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000027998683 563049112 /nfs/dbraw/zinc/04/91/12/563049112.db2.gz MFQHTFQCIWJSSC-JTPNTKCXSA-N -1 0 440.602 4.165 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028569363 563058771 /nfs/dbraw/zinc/05/87/71/563058771.db2.gz GJONLXVNIVHKMN-CYBMUJFWSA-N -1 0 427.394 4.436 1 0 IIAFRM COc1cc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)c1 ZINC000035064607 563089159 /nfs/dbraw/zinc/08/91/59/563089159.db2.gz AZHIEEFRYSUXCV-UHFFFAOYSA-N -1 0 426.494 4.158 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc(Cl)cc2)s1 ZINC000036160179 563091520 /nfs/dbraw/zinc/09/15/20/563091520.db2.gz MEGLXJYQFSBUAK-ZWKOTPCHSA-N -1 0 435.973 4.407 1 0 IIAFRM O=C([O-])c1ccc(S(=O)(=O)Nc2cccc(OCc3ccc4ccccc4n3)c2)cc1 ZINC000040506033 563104274 /nfs/dbraw/zinc/10/42/74/563104274.db2.gz NUHIKTSDOZVTEE-UHFFFAOYSA-N -1 0 434.473 4.313 1 0 IIAFRM CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)[O-])c(F)c4)c3c2)c1 ZINC000045193099 563124011 /nfs/dbraw/zinc/12/40/11/563124011.db2.gz IBUXXUGYLFFONW-UHFFFAOYSA-N -1 0 425.441 4.106 1 0 IIAFRM Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)[O-] ZINC000049047614 563136659 /nfs/dbraw/zinc/13/66/59/563136659.db2.gz OXGFZDDVVKJKCX-QHCPKHFHSA-N -1 0 426.538 4.174 1 0 IIAFRM CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)[O-])=C3)cc1 ZINC000066066259 563157135 /nfs/dbraw/zinc/15/71/35/563157135.db2.gz DWSOSXURKHROCG-INIZCTEOSA-N -1 0 432.803 4.202 1 0 IIAFRM O=C([O-])Cn1c2ccc(Br)cc2c2c1C(=S)N(Cc1ccccc1)CC2 ZINC000073198942 563170158 /nfs/dbraw/zinc/17/01/58/563170158.db2.gz VCIKOFNZHVBBEO-UHFFFAOYSA-N -1 0 429.339 4.222 1 0 IIAFRM Cn1c(OCC(C)(C)C(=O)[O-])nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 ZINC000073224118 563170968 /nfs/dbraw/zinc/17/09/68/563170968.db2.gz ONAIAPRXRRJXAV-UHFFFAOYSA-N -1 0 444.491 4.377 1 0 IIAFRM Cc1nn(C2CCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1C(=O)N[C@@H](C)C(C)(C)C ZINC000073386622 563172716 /nfs/dbraw/zinc/17/27/16/563172716.db2.gz DPTNZCSNVMOOAE-INIZCTEOSA-N -1 0 432.590 4.190 1 0 IIAFRM O=C([O-])c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1 ZINC000082151485 563173249 /nfs/dbraw/zinc/17/32/49/563173249.db2.gz XGHDTBDQWBFYFO-UHFFFAOYSA-N -1 0 444.413 4.303 1 0 IIAFRM Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000000578997 562918131 /nfs/dbraw/zinc/91/81/31/562918131.db2.gz ISNHZTGWQYYHNX-LJQANCHMSA-N -1 0 440.546 4.179 1 0 IIAFRM COc1ccc(-c2[nH]nc3nc(-c4cc(OC)c(OC)c(OC)c4)cc(C(=O)[O-])c32)cc1 ZINC000008588818 562950852 /nfs/dbraw/zinc/95/08/52/562950852.db2.gz DRWHPSIPUXCNTN-UHFFFAOYSA-N -1 0 435.436 4.025 1 0 IIAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCF)C1=O ZINC000012358431 562981704 /nfs/dbraw/zinc/98/17/04/562981704.db2.gz UALXBJPTYCHHJQ-JOCHJYFZSA-N -1 0 429.488 4.407 1 0 IIAFRM Cc1ccc(CN2c3ccccc3O[C@@H](CCOc3ccccc3CC(=O)[O-])C2=O)cc1 ZINC000012358466 562981741 /nfs/dbraw/zinc/98/17/41/562981741.db2.gz IKZNQKWSLQAWFR-DEOSSOPVSA-N -1 0 431.488 4.385 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)[O-] ZINC000013125843 562984855 /nfs/dbraw/zinc/98/48/55/562984855.db2.gz WICXESXIFJBBJC-NRFANRHFSA-N -1 0 442.899 4.289 3 0 IIAFRM CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013456080 562987631 /nfs/dbraw/zinc/98/76/31/562987631.db2.gz FJBDYSRTNGPUEY-DDVDASKDSA-N -1 0 438.499 4.402 1 0 IIAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc([C@H](O)CC(=O)[O-])c2)cc1 ZINC000013474611 562988715 /nfs/dbraw/zinc/98/87/15/562988715.db2.gz MRJJMYJMXUSYKQ-JOCHJYFZSA-N -1 0 447.491 4.328 1 0 IIAFRM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)CC(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583055 562994838 /nfs/dbraw/zinc/99/48/38/562994838.db2.gz ULMCJZYDVSQQPO-LNNSXMRLSA-N -1 0 444.616 4.399 1 0 IIAFRM CCCCc1ncc(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013731106 563001830 /nfs/dbraw/zinc/00/18/30/563001830.db2.gz LLTDCFCMXWWCTD-UHFFFAOYSA-N -1 0 434.492 4.176 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781618 563006706 /nfs/dbraw/zinc/00/67/06/563006706.db2.gz MIEQINSUANMKFC-QFIPXVFZSA-N -1 0 436.533 4.264 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Oc2ccc(C)cc2C)c1Cl ZINC000026188690 563029904 /nfs/dbraw/zinc/02/99/04/563029904.db2.gz LXXHNWBJGQIREA-UHFFFAOYSA-N -1 0 426.903 4.335 1 0 IIAFRM CC(C)c1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)[O-])ccc1O ZINC000028477496 563055836 /nfs/dbraw/zinc/05/58/36/563055836.db2.gz NPWDFAYLBDONHS-DDVDASKDSA-N -1 0 431.573 4.391 1 0 IIAFRM CCNC(=S)Nc1ccc(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)cc1 ZINC000028899380 563068944 /nfs/dbraw/zinc/06/89/44/563068944.db2.gz WUFKUXCHIBZWJU-UHFFFAOYSA-N -1 0 426.976 4.057 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000029324743 563077988 /nfs/dbraw/zinc/07/79/88/563077988.db2.gz NFYWHVRQJLTAFE-VXKWHMMOSA-N -1 0 434.492 4.274 1 0 IIAFRM CC[C@@H](Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000040380412 563099708 /nfs/dbraw/zinc/09/97/08/563099708.db2.gz PQGSGRHMFZFYPG-ZDUSSCGKSA-N -1 0 427.394 4.436 1 0 IIAFRM O=C([O-])c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O ZINC000045368511 563133220 /nfs/dbraw/zinc/13/32/20/563133220.db2.gz LEPJIKBAIBAJEH-UHFFFAOYSA-N -1 0 431.345 4.092 1 0 IIAFRM Cc1cccc(-c2ccccc2)c1Nc1nc(N(C)Cc2ccc3c(c2)OCO3)nc(=O)[n-]1 ZINC000064539319 563155070 /nfs/dbraw/zinc/15/50/70/563155070.db2.gz UZZMYRUNKVAXKW-UHFFFAOYSA-N -1 0 441.491 4.249 1 0 IIAFRM C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3cc(F)ccc3c2s1)C(=O)[O-] ZINC000071318415 563162094 /nfs/dbraw/zinc/16/20/94/563162094.db2.gz PENUDEJHXUSMIL-USVHUCMKSA-N -1 0 444.509 4.057 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000071334335 563162555 /nfs/dbraw/zinc/16/25/55/563162555.db2.gz BCZXWVFNOOINGV-CQSZACIVSA-N -1 0 425.403 4.177 1 0 IIAFRM O=C([O-])CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21 ZINC000073166705 563169676 /nfs/dbraw/zinc/16/96/76/563169676.db2.gz BQGXQGIRXJYUNK-UHFFFAOYSA-N -1 0 447.369 4.056 1 0 IIAFRM Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)[O-])c2)C1 ZINC000073222258 563170697 /nfs/dbraw/zinc/17/06/97/563170697.db2.gz VRJLEUASZGZMMZ-SFHVURJKSA-N -1 0 439.512 4.355 1 0 IIAFRM O=C(NCCCn1cnc(Cl)c1Cl)c1ccc([O-])c2nc(-c3cccs3)[nH]c21 ZINC000073312390 563172281 /nfs/dbraw/zinc/17/22/81/563172281.db2.gz RAUHCGOPQCCBOW-UHFFFAOYSA-N -1 0 436.324 4.320 1 0 IIAFRM COc1cc(O)c(C)c2c1[C@@H](c1ccc3n1C(=O)c1c-3[n-]c3ccccc3c1=O)O[C@@H](C)C2 ZINC000096927718 563198194 /nfs/dbraw/zinc/19/81/94/563198194.db2.gz YMMHCLHJARLKFK-UOXLDJKESA-N -1 0 442.471 4.484 1 0 IIAFRM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4C[C@H](C)C[C@H](C)[C@@H]43)C2=O)cc1 ZINC000008695474 132290715 /nfs/dbraw/zinc/29/07/15/132290715.db2.gz DTGAJXXDKPSZGA-ZZSKNEMNSA-N -1 0 433.508 4.212 2 0 IIAFRM Cc1cc(NC(=O)C(=O)[O-])cc(C)c1Oc1ccc(O)c([C@H](O)c2ccc(F)cc2)c1 ZINC000001538135 562922572 /nfs/dbraw/zinc/92/25/72/562922572.db2.gz JLRFZRFZFZGWFE-HXUWFJFHSA-N -1 0 425.412 4.045 1 0 IIAFRM c1ccc2nc(COc3cccc(OCc4ccc(OCc5nnn[n-]5)cc4)c3)ccc2c1 ZINC000003790873 562937979 /nfs/dbraw/zinc/93/79/79/562937979.db2.gz LRHAGGWPAYKDOL-UHFFFAOYSA-N -1 0 439.475 4.485 1 0 IIAFRM O=C([O-])[C@H](CCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 ZINC000003938300 562939513 /nfs/dbraw/zinc/93/95/13/562939513.db2.gz XLWHWNHGNRPPBH-QFIPXVFZSA-N -1 0 441.487 4.236 1 0 IIAFRM CCCn1c2nc(C34CCC(CCC(=O)[O-])(CC3)CC4)nc-2c2n(c1=O)C[C@@H](CC)N2 ZINC000003943554 562939685 /nfs/dbraw/zinc/93/96/85/562939685.db2.gz UFPMVCAGTVEGMT-CGDGTSQQSA-N -1 0 427.549 4.057 1 0 IIAFRM CCCn1c(CCCc2ccc(OC(C)(C)C(=O)[O-])cc2)nn(CC2CCCCC2)c1=O ZINC000012358350 562981644 /nfs/dbraw/zinc/98/16/44/562981644.db2.gz NOYDKOIPFXMKRF-UHFFFAOYSA-N -1 0 443.588 4.452 1 0 IIAFRM COc1ccc(C2=NN(CCCCCCCC(=O)[O-])C(=O)[C@@H]3CCCC[C@H]23)cc1OC ZINC000013474089 562988679 /nfs/dbraw/zinc/98/86/79/562988679.db2.gz KPYILSHDSUADBY-RBUKOAKNSA-N -1 0 430.545 4.482 1 0 IIAFRM CN1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)CC1 ZINC000013646644 562998761 /nfs/dbraw/zinc/99/87/61/562998761.db2.gz KLCMBNUGKRFXJK-UHFFFAOYSA-N -1 0 445.563 4.438 1 0 IIAFRM O=C([O-])CCCCC[C@@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 ZINC000013730221 563001661 /nfs/dbraw/zinc/00/16/61/563001661.db2.gz KLZLMTUKYHZEBQ-HNNXBMFYSA-N -1 0 445.368 4.486 1 0 IIAFRM CCCCn1nc(CC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013760992 563004985 /nfs/dbraw/zinc/00/49/85/563004985.db2.gz MUEXBRNBVBMUAH-UHFFFAOYSA-N -1 0 430.512 4.382 1 0 IIAFRM CCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)[O-])c1CC ZINC000013761000 563004989 /nfs/dbraw/zinc/00/49/89/563004989.db2.gz VLJLIYWVQUIPPP-UHFFFAOYSA-N -1 0 430.512 4.382 1 0 IIAFRM CCS(=O)(=O)Nc1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761612 563005252 /nfs/dbraw/zinc/00/52/52/563005252.db2.gz NGAVDUHEDAGRSG-FQEVSTJZSA-N -1 0 431.554 4.308 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)s1 ZINC000013887484 563013775 /nfs/dbraw/zinc/01/37/75/563013775.db2.gz KVKCZUHLEJGMPF-SJLPKXTDSA-N -1 0 428.535 4.272 1 0 IIAFRM CCCCc1ncc(C[NH2+][C@H](C(=O)[O-])[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026466664 563032023 /nfs/dbraw/zinc/03/20/23/563032023.db2.gz SLWXEESQCGWLNC-UUOWRZLLSA-N -1 0 449.551 4.319 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985500 563038642 /nfs/dbraw/zinc/03/86/42/563038642.db2.gz MOCXCBDWCDVKND-KEWNCEBYSA-N -1 0 446.584 4.100 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026987621 563038718 /nfs/dbraw/zinc/03/87/18/563038718.db2.gz FKWUTGMTXJQTHC-ZBXIZPROSA-N -1 0 444.568 4.309 1 0 IIAFRM O=C([O-])CCCn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2 ZINC000028335591 563052676 /nfs/dbraw/zinc/05/26/76/563052676.db2.gz XCDCLPUXBBSEBA-UHFFFAOYSA-N -1 0 430.501 4.325 1 0 IIAFRM O=C([O-])c1cn(C2CC2)c2c(F)c(N3CC(Nc4ccc(Cl)cc4)C3)c(F)cc2c1=O ZINC000028819222 563065090 /nfs/dbraw/zinc/06/50/90/563065090.db2.gz JXCYRLGATXDTPC-UHFFFAOYSA-N -1 0 445.853 4.267 1 0 IIAFRM CN(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000028870722 563067529 /nfs/dbraw/zinc/06/75/29/563067529.db2.gz BUROMWDESZFVQT-UHFFFAOYSA-N -1 0 429.929 4.459 1 0 IIAFRM O=C([O-])CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000029399206 563079252 /nfs/dbraw/zinc/07/92/52/563079252.db2.gz BODQJJXRLLGDOE-AYLUNBTKSA-N -1 0 427.463 4.191 1 0 IIAFRM COc1cccc(Cn2c3ccccc3c(-c3ccc4c(c3)OCO4)c(C(=O)[O-])c2=O)c1 ZINC000029554082 563082037 /nfs/dbraw/zinc/08/20/37/563082037.db2.gz SOXZAICJOLHKHU-UHFFFAOYSA-N -1 0 429.428 4.152 1 0 IIAFRM O=C([O-])C[C@@H]1CCCC[C@H]1n1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O ZINC000029570076 563082945 /nfs/dbraw/zinc/08/29/45/563082945.db2.gz KWPKVWUWXHGMDP-AZUAARDMSA-N -1 0 428.492 4.431 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)cc1 ZINC000036160135 563091490 /nfs/dbraw/zinc/09/14/90/563091490.db2.gz APXHYSJSTXRVDF-FCHUYYIVSA-N -1 0 429.944 4.346 1 0 IIAFRM O=C([O-])CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000038560572 563098069 /nfs/dbraw/zinc/09/80/69/563098069.db2.gz IVBKIOMQAMHICT-UHFFFAOYSA-N -1 0 434.835 4.179 1 0 IIAFRM O=C1CCCCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc21 ZINC000040862878 563108384 /nfs/dbraw/zinc/10/83/84/563108384.db2.gz KPMPPXUKYTVSCG-UHFFFAOYSA-N -1 0 433.443 4.022 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1ccccc1I ZINC000040950711 563113889 /nfs/dbraw/zinc/11/38/89/563113889.db2.gz SFLCNHKQRVZMEP-INIZCTEOSA-N -1 0 428.225 4.405 1 0 IIAFRM CN1CCOc2cc(S(=O)(=O)[N-]c3sccc3-c3nc4ccccc4s3)cnc21 ZINC000043119978 563118774 /nfs/dbraw/zinc/11/87/74/563118774.db2.gz VLGDLIWLCCCNRT-UHFFFAOYSA-N -1 0 444.563 4.049 1 0 IIAFRM CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)[O-])cs1 ZINC000059783672 563146720 /nfs/dbraw/zinc/14/67/20/563146720.db2.gz NZYBIQJYXRPCLZ-AFDQWNBZSA-N -1 0 426.604 4.058 1 0 IIAFRM CC(C)[C@@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)[N-]C1=O ZINC000071342003 563162650 /nfs/dbraw/zinc/16/26/50/563162650.db2.gz IOLVIEWBSVMMFT-NRFANRHFSA-N -1 0 441.281 4.075 1 0 IIAFRM Cc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc4c3c2)s1 ZINC000073222461 563170702 /nfs/dbraw/zinc/17/07/02/563170702.db2.gz RMOHCLIILNDOTO-IBGZPJMESA-N -1 0 444.534 4.405 1 0 IIAFRM O=C([O-])c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 ZINC000095580376 563187276 /nfs/dbraw/zinc/18/72/76/563187276.db2.gz KTOMGZSLDNMWSS-UHFFFAOYSA-N -1 0 433.386 4.455 1 0 IIAFRM Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)[N-]c2nccs2)cc1F ZINC000095585553 563188961 /nfs/dbraw/zinc/18/89/61/563188961.db2.gz KROXVBWGZNSHHN-UHFFFAOYSA-N -1 0 430.486 4.276 1 0 IIAFRM CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2cc(O)ccc21 ZINC000095617674 571795997 /nfs/dbraw/zinc/79/59/97/571795997.db2.gz YCXJQQVRCVXLTP-CLFQVBOOSA-N -1 0 427.472 4.334 1 0 endogenous,world IIAFRM COC(=O)[C@@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@@H](CCC(=O)[O-])N1C(C)C ZINC000001620365 562923248 /nfs/dbraw/zinc/92/32/48/562923248.db2.gz PNCBQRPXYQKVKN-PKTZIBPZSA-N -1 0 434.536 4.404 1 0 IIAFRM CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@H](CC(=O)[O-])CC1 ZINC000003988035 562940398 /nfs/dbraw/zinc/94/03/98/562940398.db2.gz HUEQMXPPKFBZKY-HNNXBMFYSA-N -1 0 446.956 4.098 1 0 IIAFRM O=C([O-])[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@H](c1ccccc1)C1CCCC1 ZINC000013446691 562987008 /nfs/dbraw/zinc/98/70/08/562987008.db2.gz GXTVIKLCCYDFEL-LOSJGSFVSA-N -1 0 443.547 4.243 1 0 IIAFRM COc1ccc(S(=O)(=O)NCCCC[C@@H](CCCc2cccnc2)CCC(=O)[O-])cc1 ZINC000013730354 563001675 /nfs/dbraw/zinc/00/16/75/563001675.db2.gz DGVWPPLXIBZQHJ-IBGZPJMESA-N -1 0 448.585 4.043 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)[O-] ZINC000013781615 563006735 /nfs/dbraw/zinc/00/67/35/563006735.db2.gz DBYCWPJPDHXTCI-QFIPXVFZSA-N -1 0 436.533 4.264 1 0 IIAFRM CCOc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832290 563011283 /nfs/dbraw/zinc/01/12/83/563011283.db2.gz AQDWXPCSGHBQDB-UHFFFAOYSA-N -1 0 440.463 4.029 1 0 IIAFRM CCC[C@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026990374 563038687 /nfs/dbraw/zinc/03/86/87/563038687.db2.gz GEADEWLQJFNDLL-QZAUTRBISA-N -1 0 430.585 4.437 1 0 IIAFRM O=C([O-])[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 ZINC000027189399 563040351 /nfs/dbraw/zinc/04/03/51/563040351.db2.gz CCEDGPLTQRLYHE-HDLCADABSA-N -1 0 436.511 4.435 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccc(SC)cc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027209714 563040952 /nfs/dbraw/zinc/04/09/52/563040952.db2.gz YYQGHRBOVSGENB-OAQYLSRUSA-N -1 0 442.537 4.370 1 0 IIAFRM O=C([O-])C[C@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1c[nH]c(-c2ccccc2)n1 ZINC000028123032 563051130 /nfs/dbraw/zinc/05/11/30/563051130.db2.gz DWJQZIHHRDLINO-JOCHJYFZSA-N -1 0 433.487 4.200 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028652274 563061143 /nfs/dbraw/zinc/06/11/43/563061143.db2.gz BDLLIPYDNFENMY-CYBMUJFWSA-N -1 0 427.394 4.436 1 0 IIAFRM Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029396748 563079201 /nfs/dbraw/zinc/07/92/01/563079201.db2.gz QRUOLIOKJCMLBE-XMHGGMMESA-N -1 0 440.507 4.281 1 0 IIAFRM CC(C)c1ccc2c(CNC(=O)CNC(=O)c3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1 ZINC000029405064 563079472 /nfs/dbraw/zinc/07/94/72/563079472.db2.gz ZAPATUKSEPZOKP-UHFFFAOYSA-N -1 0 438.911 4.313 1 0 IIAFRM CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1)N(CC(=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000029466738 563080387 /nfs/dbraw/zinc/08/03/87/563080387.db2.gz RAMHCNBQMDDFCA-IZZNHLLZSA-N -1 0 447.487 4.402 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2ccc(Cl)cc2)s1 ZINC000036160184 563091488 /nfs/dbraw/zinc/09/14/88/563091488.db2.gz MEGLXJYQFSBUAK-ROUUACIJSA-N -1 0 435.973 4.407 1 0 IIAFRM CCCCN(C(=O)c1ccncc1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC000036184800 563091737 /nfs/dbraw/zinc/09/17/37/563091737.db2.gz MVEVXGXUTFPPRQ-UHFFFAOYSA-N -1 0 427.370 4.297 1 0 IIAFRM COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)[O-])c4)c3n2)cc(OC)c1OC ZINC000036348748 563093042 /nfs/dbraw/zinc/09/30/42/563093042.db2.gz ZQPPIZSRCQGMRA-UHFFFAOYSA-N -1 0 448.479 4.207 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1ccc(I)cc1 ZINC000040423434 563102664 /nfs/dbraw/zinc/10/26/64/563102664.db2.gz AUZDYVKJFAULMZ-KRWDZBQOSA-N -1 0 428.225 4.405 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1ccc(I)cc1 ZINC000040423433 563102724 /nfs/dbraw/zinc/10/27/24/563102724.db2.gz AUZDYVKJFAULMZ-QGZVFWFLSA-N -1 0 428.225 4.405 1 0 IIAFRM COc1ccccc1-c1nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c1-c1ccccc1OC ZINC000040505074 563104262 /nfs/dbraw/zinc/10/42/62/563104262.db2.gz YIPUAKSKHRZULX-UHFFFAOYSA-N -1 0 444.406 4.393 1 0 IIAFRM CC[C@H](Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)[O-] ZINC000040873519 563109208 /nfs/dbraw/zinc/10/92/08/563109208.db2.gz HPISAFBFGZOPOG-GFCCVEGCSA-N -1 0 427.394 4.436 1 0 IIAFRM O=C([O-])C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 ZINC000040896252 563110491 /nfs/dbraw/zinc/11/04/91/563110491.db2.gz HFQNHAFZGBVJFN-LJQANCHMSA-N -1 0 441.487 4.236 1 0 IIAFRM O=C([O-])c1cn(CCCCO)c2ccc(C(=O)c3ccc(Cl)cc3Cl)cc2c1=O ZINC000040975879 563115335 /nfs/dbraw/zinc/11/53/35/563115335.db2.gz SSPBWTFFSSUCTR-UHFFFAOYSA-N -1 0 434.275 4.010 1 0 IIAFRM COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)[O-])c2C)cc1 ZINC000053226722 563141295 /nfs/dbraw/zinc/14/12/95/563141295.db2.gz GJYUDCNOWIRHBL-WQRHYEAKSA-N -1 0 446.463 4.475 1 0 IIAFRM CCCC[C@@H]1C=C(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1 ZINC000061947031 563151239 /nfs/dbraw/zinc/15/12/39/563151239.db2.gz RWVGHISMBXXDIU-VGSWGCGISA-N -1 0 443.521 4.039 3 0 IIAFRM Cc1cc(CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-] ZINC000066251370 563160003 /nfs/dbraw/zinc/16/00/03/563160003.db2.gz AXPYHUHWSHJTCI-SFHVURJKSA-N -1 0 437.323 4.368 1 0 IIAFRM Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)NC3CCCCC3)cnn2-c2ccccc2)cc1 ZINC000073161015 563169512 /nfs/dbraw/zinc/16/95/12/563169512.db2.gz PYOYGEPMAQZLDH-UHFFFAOYSA-N -1 0 438.553 4.044 1 0 IIAFRM O=C(Nc1cc(-c2csc(=O)[nH]2)ccc1[N-]S(=O)(=O)c1cccs1)C1CCCC1 ZINC000095603152 563193393 /nfs/dbraw/zinc/19/33/93/563193393.db2.gz BSYOQRWXBJCIPG-UHFFFAOYSA-N -1 0 449.579 4.094 1 0 IIAFRM CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[n-]2)c1 ZINC000096273766 563196962 /nfs/dbraw/zinc/19/69/62/563196962.db2.gz ZWCYAHOOGVDPET-UHFFFAOYSA-N -1 0 434.901 4.073 1 0 IIAFRM CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(=O)[O-] ZINC000014685115 291381197 /nfs/dbraw/zinc/38/11/97/291381197.db2.gz GCOSLHRJBVGUAR-UHFFFAOYSA-N -1 0 432.469 4.415 1 0 biogenic,in-vitro IIAFRM CCCc1ccc(Br)cc1S(=O)(=O)[N-]c1onc(C)c1Br ZINC000001485405 562922137 /nfs/dbraw/zinc/92/21/37/562922137.db2.gz IPXMBZCQSUMHQH-UHFFFAOYSA-N -1 0 438.141 4.261 1 0 IIAFRM COc1ccc(CN2c3ccccc3O[C@@H](CCOc3ccccc3CC(=O)[O-])C2=O)cc1 ZINC000012358468 562981732 /nfs/dbraw/zinc/98/17/32/562981732.db2.gz OSEYLQQZVRYLDK-DEOSSOPVSA-N -1 0 447.487 4.086 1 0 IIAFRM COC(=O)c1[n-]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc32)c1-c1c[nH]c2ccc(O)cc21 ZINC000013387717 562985901 /nfs/dbraw/zinc/98/59/01/562985901.db2.gz GTHIVVRMSDWBAX-UHFFFAOYSA-N -1 0 445.431 4.296 1 0 IIAFRM CCS(=O)(=O)Nc1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000013761611 563005247 /nfs/dbraw/zinc/00/52/47/563005247.db2.gz NGAVDUHEDAGRSG-HXUWFJFHSA-N -1 0 431.554 4.308 1 0 IIAFRM O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O ZINC000013805729 563008419 /nfs/dbraw/zinc/00/84/19/563008419.db2.gz PBLCPPVPUGIVDL-LELZANKISA-N -1 0 445.021 4.356 1 0 IIAFRM O=C([O-])C[C@@H]1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21 ZINC000013819514 563009898 /nfs/dbraw/zinc/00/98/98/563009898.db2.gz XGZVUDGXURHWEC-NRFANRHFSA-N -1 0 433.552 4.010 1 0 IIAFRM CC[C@H](C)[C@@H]1CCCc2c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n(-c3ccc(F)cc3)nc21 ZINC000013833989 563011922 /nfs/dbraw/zinc/01/19/22/563011922.db2.gz DAFUDGKDVLOKKI-YXAGLOMMSA-N -1 0 430.520 4.077 1 0 IIAFRM Cc1c(Cl)c([O-])c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3 ZINC000014594639 563014604 /nfs/dbraw/zinc/01/46/04/563014604.db2.gz BUWVABSQGVRXOI-UHFFFAOYSA-N -1 0 432.812 4.249 1 0 endogenous,in-man IIAFRM C[C@@H](NC(=O)Cc1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026569653 563033258 /nfs/dbraw/zinc/03/32/58/563033258.db2.gz YLJGSJXGYKVSDO-WZONZLPQSA-N -1 0 447.556 4.357 1 0 IIAFRM O=C([O-])[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCCc1ccccc1 ZINC000026664633 563035111 /nfs/dbraw/zinc/03/51/11/563035111.db2.gz MEYZSYYUSGXSBW-SFHVURJKSA-N -1 0 443.352 4.233 1 0 IIAFRM O=C([O-])C[C@@H]1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21 ZINC000026985734 563038633 /nfs/dbraw/zinc/03/86/33/563038633.db2.gz RQMPMSIEFFKLGD-IBGZPJMESA-N -1 0 432.524 4.002 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026989823 563038720 /nfs/dbraw/zinc/03/87/20/563038720.db2.gz FKWUTGMTXJQTHC-JKYYMJTFSA-N -1 0 444.568 4.309 1 0 IIAFRM O=C([O-])CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O ZINC000027109038 563039978 /nfs/dbraw/zinc/03/99/78/563039978.db2.gz KODODMNPRKPEJH-JFCQXLCGSA-N -1 0 449.956 4.261 1 0 IIAFRM Cc1cc(Cl)cc2c(C(=O)Oc3nnn[n-]3)cc(-c3ccc(Br)cc3)nc12 ZINC000027622289 563044526 /nfs/dbraw/zinc/04/45/26/563044526.db2.gz FFBGLVSIBIKUOL-UHFFFAOYSA-N -1 0 444.676 4.358 1 0 IIAFRM CCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000027746070 563046667 /nfs/dbraw/zinc/04/66/67/563046667.db2.gz ZVYVGHHYYCEWQV-UHFFFAOYSA-N -1 0 430.512 4.382 1 0 IIAFRM O=C([O-])/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)C1CC1 ZINC000028475923 563055750 /nfs/dbraw/zinc/05/57/50/563055750.db2.gz YVDOEEDELRGSCN-WJDWOHSUSA-N -1 0 449.244 4.035 1 0 IIAFRM O=C([O-])C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)COC1 ZINC000028523361 563056265 /nfs/dbraw/zinc/05/62/65/563056265.db2.gz GOGSHDUZMWCNCO-UHFFFAOYSA-N -1 0 426.227 4.061 1 0 IIAFRM CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C(=O)C[C@]12C ZINC000034720705 563087059 /nfs/dbraw/zinc/08/70/59/563087059.db2.gz RKPBFMBKINKTPB-VAWUUXLBSA-N -1 0 432.557 4.190 3 0 IIAFRM CCOC(=O)N1CCc2ccc3c(nc(Cc4ccc(Cl)cc4)c(O)c3C(=O)[O-])c2C1 ZINC000035087216 563089340 /nfs/dbraw/zinc/08/93/40/563089340.db2.gz HZLIVZRHWWTLLK-UHFFFAOYSA-N -1 0 440.883 4.397 1 0 IIAFRM Nc1ccc(C[C@@H](C(=O)[O-])c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1 ZINC000038210314 563096965 /nfs/dbraw/zinc/09/69/65/563096965.db2.gz FTKURWJYNUMVKL-OAQYLSRUSA-N -1 0 432.455 4.251 1 0 IIAFRM Cc1ccc(Sc2c3c(nccc3S(C)(=O)=O)n3c2[C@@H](CC(=O)[O-])CCC3)cc1 ZINC000038560350 563097962 /nfs/dbraw/zinc/09/79/62/563097962.db2.gz OOPPXCLFSYMOMD-CQSZACIVSA-N -1 0 430.551 4.252 1 0 IIAFRM Cc1cc(C(=O)N2CCCC2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1O ZINC000040893991 563110206 /nfs/dbraw/zinc/11/02/06/563110206.db2.gz UXMBOWUHUXOPJF-LJQANCHMSA-N -1 0 428.916 4.273 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1cccc(I)c1 ZINC000040950713 563113905 /nfs/dbraw/zinc/11/39/05/563113905.db2.gz XXKPDKJFYFFGDO-QGZVFWFLSA-N -1 0 428.225 4.405 1 0 IIAFRM Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])cc2c1 ZINC000045300822 563129104 /nfs/dbraw/zinc/12/91/04/563129104.db2.gz OSPBWOIMBJZTFK-HSZRJFAPSA-N -1 0 441.487 4.154 1 0 IIAFRM Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)[O-] ZINC000053230851 563141329 /nfs/dbraw/zinc/14/13/29/563141329.db2.gz XUXILLAWLPHFBQ-UHFFFAOYSA-N -1 0 441.406 4.489 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000058583910 563145331 /nfs/dbraw/zinc/14/53/31/563145331.db2.gz LINHEVZRURVOMN-HNNXBMFYSA-N -1 0 439.430 4.220 1 0 IIAFRM Cc1cc(C)c(-c2cncnc2N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)[O-])c(C)c1 ZINC000066075265 563157384 /nfs/dbraw/zinc/15/73/84/563157384.db2.gz JYYCJVVBKJPTIH-NRFANRHFSA-N -1 0 448.523 4.237 1 0 IIAFRM COc1ccc([C@H](NCCNc2ccnc3cc(Cl)ccc32)SCC(=O)[O-])cc1O ZINC000072106379 563163098 /nfs/dbraw/zinc/16/30/98/563163098.db2.gz VRFDINLMVRGEEV-OAQYLSRUSA-N -1 0 447.944 4.121 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1 ZINC000073315559 563172443 /nfs/dbraw/zinc/17/24/43/563172443.db2.gz FISCKHIBKSXUOC-JFDVKVQISA-N -1 0 433.957 4.183 1 0 IIAFRM O=C([O-])c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1 ZINC000087613219 563179977 /nfs/dbraw/zinc/17/99/77/563179977.db2.gz KTJZWLQXUOEWLN-UHFFFAOYSA-N -1 0 432.221 4.267 1 0 IIAFRM C[C@@H](SC1=Nc2ccc(I)cc2S(=O)(=O)[N-]1)c1ccccc1 ZINC000095583779 563188424 /nfs/dbraw/zinc/18/84/24/563188424.db2.gz VRZUHMRWCOJCFX-SNVBAGLBSA-N -1 0 444.319 4.256 1 0 IIAFRM O=C([O-])c1c(Cc2ccco2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 ZINC000001486338 562922216 /nfs/dbraw/zinc/92/22/16/562922216.db2.gz GURBRUGFXKOMQK-UHFFFAOYSA-N -1 0 437.835 4.314 1 0 IIAFRM Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)[O-])nc21 ZINC000003815559 562938569 /nfs/dbraw/zinc/93/85/69/562938569.db2.gz GWLRNLPJEBRBCZ-UHFFFAOYSA-N -1 0 435.311 4.359 1 0 IIAFRM O=C([O-])Cc1nn(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)c2ccccc12 ZINC000013449067 562987164 /nfs/dbraw/zinc/98/71/64/562987164.db2.gz MMYIEVGJCMQIAK-UHFFFAOYSA-N -1 0 437.455 4.394 1 0 IIAFRM O=C([O-])CC[C@H](CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1 ZINC000013730333 563001699 /nfs/dbraw/zinc/00/16/99/563001699.db2.gz TYYCNSUODPEVQP-GOSISDBHSA-N -1 0 436.549 4.173 1 0 in-vitro IIAFRM COc1cccc(OC)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000013747613 563004214 /nfs/dbraw/zinc/00/42/14/563004214.db2.gz NIJKVTZYXYYLSD-UHFFFAOYSA-N -1 0 437.514 4.363 1 0 IIAFRM Cn1c(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(-c3ccccc3)nc21 ZINC000026830085 563037146 /nfs/dbraw/zinc/03/71/46/563037146.db2.gz VAXPHAUJUYIUHV-HXUWFJFHSA-N -1 0 444.516 4.108 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026987636 563038715 /nfs/dbraw/zinc/03/87/15/563038715.db2.gz FKWUTGMTXJQTHC-QHZRRLFPSA-N -1 0 444.568 4.309 1 0 IIAFRM C[C@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)[O-])C1=O ZINC000027844133 563047208 /nfs/dbraw/zinc/04/72/08/563047208.db2.gz FQVBYEKUPFYFAA-RFVSGWPVSA-N -1 0 429.538 4.184 1 0 IIAFRM CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)[O-] ZINC000029052733 563073217 /nfs/dbraw/zinc/07/32/17/563073217.db2.gz JLMXPPJRQCIPMP-GFCCVEGCSA-N -1 0 449.887 4.030 1 0 IIAFRM COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CO)c1 ZINC000029547107 563081766 /nfs/dbraw/zinc/08/17/66/563081766.db2.gz WXVBYWXZJXXJDX-UHFFFAOYSA-N -1 0 448.566 4.425 1 0 IIAFRM COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000034077345 563085479 /nfs/dbraw/zinc/08/54/79/563085479.db2.gz VJNUMIUNWMNDDB-UHFFFAOYSA-N -1 0 444.406 4.393 1 0 IIAFRM CC(C)(C)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)[O-])C(=O)NC1CCCCC1 ZINC000039107562 563098711 /nfs/dbraw/zinc/09/87/11/563098711.db2.gz KMQAVDUVVBJBAN-KNQAVFIVSA-N -1 0 430.589 4.080 1 0 IIAFRM O=C([O-])[C@]1(NS(=O)(=O)c2ccc(-c3cccc(Cl)c3)s2)C[C@@H]1c1ccccc1 ZINC000048999189 563135107 /nfs/dbraw/zinc/13/51/07/563135107.db2.gz JOVDEAHLRNWDIH-UZLBHIALSA-N -1 0 433.938 4.358 1 0 IIAFRM O=C([O-])C1=C(NC(=O)CCc2ccc3cc(O)ccc3c2)CC[C@H](c2cccnc2F)C1 ZINC000049089887 563138174 /nfs/dbraw/zinc/13/81/74/563138174.db2.gz QQFZIJVFVZPNPI-SFHVURJKSA-N -1 0 434.467 4.435 1 0 IIAFRM CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)[O-])c3ccccc3n2C1 ZINC000068204195 563161209 /nfs/dbraw/zinc/16/12/09/563161209.db2.gz QYRBBRRASAPCLC-LJQANCHMSA-N -1 0 434.511 4.303 1 0 IIAFRM O=C(NCCCn1ccnc1)c1ccc([O-])c2nc(-c3ccc(Cl)cc3Cl)[nH]c21 ZINC000073311712 563172290 /nfs/dbraw/zinc/17/22/90/563172290.db2.gz MYNYLDGDHJFMCR-UHFFFAOYSA-N -1 0 430.295 4.259 1 0 IIAFRM CCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000603608 562918677 /nfs/dbraw/zinc/91/86/77/562918677.db2.gz APMNCEGMCPPDAT-UHFFFAOYSA-N -1 0 439.479 4.062 1 0 IIAFRM CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1 ZINC000001534850 562922446 /nfs/dbraw/zinc/92/24/46/562922446.db2.gz ACUBPBCHAVPOHH-UHFFFAOYSA-N -1 0 441.495 4.096 1 0 IIAFRM O=C([O-])C[C@H]1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21 ZINC000001909819 562925381 /nfs/dbraw/zinc/92/53/81/562925381.db2.gz RQMPMSIEFFKLGD-LJQANCHMSA-N -1 0 432.524 4.002 1 0 IIAFRM CCCS(=O)(=O)[N-]C(=O)c1cc(COc2ccc(-c3ccc(OC)cc3)cc2)c(C)o1 ZINC000003962733 562940144 /nfs/dbraw/zinc/94/01/44/562940144.db2.gz RWRSWFAJDQNKLU-UHFFFAOYSA-N -1 0 443.521 4.312 1 0 IIAFRM Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)CCC(=O)[O-])nn32)cc1 ZINC000008584777 562950016 /nfs/dbraw/zinc/95/00/16/562950016.db2.gz PPSKPCACNUHZKY-SFHVURJKSA-N -1 0 437.887 4.099 1 0 IIAFRM Cc1ccc(CN2c3ccccc3O[C@H](CCOc3ccccc3CC(=O)[O-])C2=O)cc1 ZINC000012358465 562981723 /nfs/dbraw/zinc/98/17/23/562981723.db2.gz IKZNQKWSLQAWFR-XMMPIXPASA-N -1 0 431.488 4.385 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)NC(=O)N1CCCC(=O)[O-] ZINC000013125840 562984836 /nfs/dbraw/zinc/98/48/36/562984836.db2.gz TZHOGHMWAKDAPE-OAQYLSRUSA-N -1 0 442.899 4.289 3 0 IIAFRM O=C([O-])CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 ZINC000013447345 562986997 /nfs/dbraw/zinc/98/69/97/562986997.db2.gz SCULKMXPTGJFBE-LJQANCHMSA-N -1 0 434.964 4.313 1 0 IIAFRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 ZINC000013738979 563002949 /nfs/dbraw/zinc/00/29/49/563002949.db2.gz CCEDGPLTQRLYHE-WNZNVHFWSA-N -1 0 436.511 4.435 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCCO)c1C ZINC000013782441 563006825 /nfs/dbraw/zinc/00/68/25/563006825.db2.gz ZEQJICZEBFNYMX-UHFFFAOYSA-N -1 0 443.569 4.362 1 0 IIAFRM CCCCc1ncc(C=C(Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000013831914 563011210 /nfs/dbraw/zinc/01/12/10/563011210.db2.gz UBLHBUGQSZXSRG-LDADJPATSA-N -1 0 448.552 4.226 1 0 IIAFRM CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)[O-] ZINC000026403194 563031939 /nfs/dbraw/zinc/03/19/39/563031939.db2.gz BLJCSKWXDQZJDL-LJQANCHMSA-N -1 0 430.888 4.432 1 0 IIAFRM CCC[C@@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026987696 563038701 /nfs/dbraw/zinc/03/87/01/563038701.db2.gz GEADEWLQJFNDLL-XFPFGPITSA-N -1 0 430.585 4.437 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)Nc1cccc(OC)c1 ZINC000027704348 563045411 /nfs/dbraw/zinc/04/54/11/563045411.db2.gz WCLONOKYROXQCI-HXUWFJFHSA-N -1 0 435.565 4.259 1 0 IIAFRM CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCC(=O)[O-] ZINC000027998678 563049195 /nfs/dbraw/zinc/04/91/95/563049195.db2.gz MFQHTFQCIWJSSC-XQQHEMHFSA-N -1 0 440.602 4.165 1 0 IIAFRM COC(=O)CCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(S(=O)(=O)[O-])cc12 ZINC000028125832 563051205 /nfs/dbraw/zinc/05/12/05/563051205.db2.gz WZIWXPCPXCRPSE-UHFFFAOYSA-N -1 0 449.912 4.034 1 0 IIAFRM O=C([O-])C[C@@H](c1cccnc1)n1ccc2c1cccc2NCc1ccc2c(n1)NCCC2 ZINC000028707422 563062081 /nfs/dbraw/zinc/06/20/81/563062081.db2.gz JJUSNAIQJYMGPK-QHCPKHFHSA-N -1 0 427.508 4.466 1 0 IIAFRM CC[C@H](NC(C)=O)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029232692 563077018 /nfs/dbraw/zinc/07/70/18/563077018.db2.gz LDWWKGCWNHJJML-LBPRGKRZSA-N -1 0 438.431 4.255 1 0 IIAFRM Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029552962 563082014 /nfs/dbraw/zinc/08/20/14/563082014.db2.gz WDFDWXRHRNKDBU-SFHVURJKSA-N -1 0 426.519 4.421 1 0 IIAFRM CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000040556588 563104516 /nfs/dbraw/zinc/10/45/16/563104516.db2.gz HQEFBWWCWJXPTP-FQEVSTJZSA-N -1 0 434.879 4.023 1 0 IIAFRM CN([C@H](Cc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000040918534 563111865 /nfs/dbraw/zinc/11/18/65/563111865.db2.gz AWFCEGJWYUTIKA-OAQYLSRUSA-N -1 0 429.925 4.323 1 0 IIAFRM COc1cccc(-c2cc(C(=O)Nc3coc4cc([O-])cc(O)c4c3=O)ccc2OC)c1 ZINC000045353897 563132394 /nfs/dbraw/zinc/13/23/94/563132394.db2.gz QLBXMEPUKIRLHJ-UHFFFAOYSA-N -1 0 433.416 4.141 1 0 IIAFRM Cc1ccccc1NC(=O)CN(Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049036503 563136481 /nfs/dbraw/zinc/13/64/81/563136481.db2.gz RPMYURNWOCQEEM-UHFFFAOYSA-N -1 0 436.508 4.471 1 0 IIAFRM COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)[O-])c2C)cc1 ZINC000053298317 563142024 /nfs/dbraw/zinc/14/20/24/563142024.db2.gz VMAAFUOXTWPYRN-YVLHZVERSA-N -1 0 432.436 4.167 1 0 IIAFRM CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3cc(C(=O)c4ccccc4)ccc3n2)cc1 ZINC000064409153 563152804 /nfs/dbraw/zinc/15/28/04/563152804.db2.gz HEBANQBIQGOEIX-UHFFFAOYSA-N -1 0 431.469 4.235 1 0 IIAFRM CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](C(F)(F)F)C(C(=O)[O-])=C3)cc1 ZINC000066066260 563157127 /nfs/dbraw/zinc/15/71/27/563157127.db2.gz DWSOSXURKHROCG-MRXNPFEDSA-N -1 0 432.803 4.202 1 0 IIAFRM CCC[C@H](Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000096170468 563195583 /nfs/dbraw/zinc/19/55/83/563195583.db2.gz BSIHWVZFJPPICH-NRFANRHFSA-N -1 0 425.460 4.136 1 0 IIAFRM O=C(CN1c2c3ccccc3sc2C(=O)[N-]S1(=O)=O)c1ccc(-c2ccccc2)cc1 ZINC000000587600 562918223 /nfs/dbraw/zinc/91/82/23/562918223.db2.gz WBSCQMWXDKVNIY-UHFFFAOYSA-N -1 0 448.525 4.246 1 0 IIAFRM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C)cc3C)c21 ZINC000002928065 562930644 /nfs/dbraw/zinc/93/06/44/562930644.db2.gz QCYUQJZAZLRXAQ-UHFFFAOYSA-N -1 0 437.359 4.166 1 0 IIAFRM COc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)[O-])N(C(=O)N(C)c1ccccc1)C2 ZINC000003799222 562938225 /nfs/dbraw/zinc/93/82/25/562938225.db2.gz LFIJNLJPIFCAHT-JOCHJYFZSA-N -1 0 446.503 4.342 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1CCCCCC(=O)[O-] ZINC000008021578 562948922 /nfs/dbraw/zinc/94/89/22/562948922.db2.gz NCNDUZOPVGJMHG-QHCPKHFHSA-N -1 0 436.508 4.415 3 0 IIAFRM COc1ccc(S(=O)(=O)N(Cc2sc3scc(C)c3c2C)[C@H](C)C(=O)[O-])cc1 ZINC000013440868 562986291 /nfs/dbraw/zinc/98/62/91/562986291.db2.gz AHBSIORMKOIBFM-CYBMUJFWSA-N -1 0 439.580 4.252 1 0 IIAFRM O=C([O-])[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 ZINC000013446681 562986999 /nfs/dbraw/zinc/98/69/99/562986999.db2.gz KLXKXEZXOFCGRB-VWLOTQADSA-N -1 0 449.510 4.082 1 0 IIAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013476889 562989068 /nfs/dbraw/zinc/98/90/68/562989068.db2.gz VMKIBVJNINANSH-OZZUTDSSSA-N -1 0 446.547 4.267 1 0 IIAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013476887 562989073 /nfs/dbraw/zinc/98/90/73/562989073.db2.gz VMKIBVJNINANSH-ZCUVORPTSA-N -1 0 446.547 4.267 1 0 IIAFRM CCOCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2 ZINC000013859859 563012360 /nfs/dbraw/zinc/01/23/60/563012360.db2.gz ILKUULNNGMUWFG-KMDXXIMOSA-N -1 0 447.487 4.334 1 0 IIAFRM Cc1oc2c(cc3c(C)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)[O-])c(=O)oc3c2C)c1C ZINC000026772166 563036752 /nfs/dbraw/zinc/03/67/52/563036752.db2.gz SLTGGNHYDOPPIP-OAQYLSRUSA-N -1 0 447.487 4.127 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccc(Cl)cc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027208886 563040872 /nfs/dbraw/zinc/04/08/72/563040872.db2.gz LPRDUAYOVHZWOT-HXUWFJFHSA-N -1 0 430.888 4.302 1 0 IIAFRM CCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028000917 563049215 /nfs/dbraw/zinc/04/92/15/563049215.db2.gz OXRKVTBERXJUQW-QGFLDLQWSA-N -1 0 449.511 4.323 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)[O-] ZINC000028569369 563058824 /nfs/dbraw/zinc/05/88/24/563058824.db2.gz FSNBSTGIRFARMU-ZDUSSCGKSA-N -1 0 427.394 4.436 1 0 IIAFRM C[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(F)c(Br)cc1F ZINC000028820583 563065206 /nfs/dbraw/zinc/06/52/06/563065206.db2.gz NAQDGVQPHWWCBD-SNVBAGLBSA-N -1 0 429.286 4.118 1 0 IIAFRM COc1ccc2sc(C(=O)NCc3ccc([N-]S(=O)(=O)C(F)(F)F)cc3)cc2c1 ZINC000028979031 563071506 /nfs/dbraw/zinc/07/15/06/563071506.db2.gz HAKUXQKDYZJDMN-UHFFFAOYSA-N -1 0 444.456 4.101 1 0 IIAFRM O=c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cccn1[O-] ZINC000029128818 563075213 /nfs/dbraw/zinc/07/52/13/563075213.db2.gz ROXDKSYNRMRPOM-UHFFFAOYSA-N -1 0 448.500 4.273 1 0 IIAFRM O=C([O-])CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000029399209 563079246 /nfs/dbraw/zinc/07/92/46/563079246.db2.gz BODQJJXRLLGDOE-DOJOMBEPSA-N -1 0 427.463 4.191 1 0 IIAFRM Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717791 563086969 /nfs/dbraw/zinc/08/69/69/563086969.db2.gz UKJMTZGBGIXWHJ-HSZRJFAPSA-N -1 0 442.899 4.496 1 0 IIAFRM O=C([O-])c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2cccc(Cl)c2)cc1 ZINC000036160143 563091448 /nfs/dbraw/zinc/09/14/48/563091448.db2.gz APXHYSJSTXRVDF-VXKWHMMOSA-N -1 0 429.944 4.346 1 0 IIAFRM C/C(=C\C[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C(=O)[O-])CCC[C@]12C ZINC000040973310 563115021 /nfs/dbraw/zinc/11/50/21/563115021.db2.gz NKTJDMMVKWZHED-DZFQDQJASA-N -1 0 434.573 4.004 1 0 IIAFRM Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])[nH]c21 ZINC000045300824 563129136 /nfs/dbraw/zinc/12/91/36/563129136.db2.gz BDMGBGKHOMXWFN-QFIPXVFZSA-N -1 0 441.487 4.154 1 0 IIAFRM O=C([O-])[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1 ZINC000049019493 563135512 /nfs/dbraw/zinc/13/55/12/563135512.db2.gz RKHASFKRFZMOOJ-RBBKRZOGSA-N -1 0 427.909 4.296 1 0 IIAFRM O=C([O-])[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1 ZINC000049109399 563138144 /nfs/dbraw/zinc/13/81/44/563138144.db2.gz LXKHVQYMYLBFCC-UZLBHIALSA-N -1 0 433.938 4.358 1 0 IIAFRM O=C([O-])c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O ZINC000061948840 563151681 /nfs/dbraw/zinc/15/16/81/563151681.db2.gz MCVWCSDDBSICBB-UHFFFAOYSA-N -1 0 448.374 4.328 3 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000071334333 563162595 /nfs/dbraw/zinc/16/25/95/563162595.db2.gz BCZXWVFNOOINGV-AWEZNQCLSA-N -1 0 425.403 4.177 1 0 IIAFRM COc1ccc([C@@H](NCCNc2ccnc3cc(Cl)ccc32)SCC(=O)[O-])cc1O ZINC000072106378 563163047 /nfs/dbraw/zinc/16/30/47/563163047.db2.gz VRFDINLMVRGEEV-NRFANRHFSA-N -1 0 447.944 4.121 1 0 IIAFRM C[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)[O-] ZINC000073196071 563169897 /nfs/dbraw/zinc/16/98/97/563169897.db2.gz GNONYCVIRMFUNY-CQSZACIVSA-N -1 0 432.505 4.453 1 0 IIAFRM Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1OCc1ccc2ccccc2c1 ZINC000084652212 563174894 /nfs/dbraw/zinc/17/48/94/563174894.db2.gz FDDBQBOGOPWVTL-DEOSSOPVSA-N -1 0 440.499 4.427 1 0 IIAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccc(CN3CCC3)c(F)c2)c(F)c1 ZINC000095580748 563187374 /nfs/dbraw/zinc/18/73/74/563187374.db2.gz REYYVASSGPMTKV-UHFFFAOYSA-N -1 0 437.493 4.220 1 0 IIAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccc(F)cc2-c2cc[nH]n2)c(F)c1 ZINC000095581286 563187561 /nfs/dbraw/zinc/18/75/61/563187561.db2.gz HHBDTUFORDOGII-UHFFFAOYSA-N -1 0 434.449 4.405 1 0 IIAFRM O=S(=O)([N-]c1nccs1)c1ccc(Oc2ccc(F)cc2-c2cc[nH]n2)cc1F ZINC000095585296 563188828 /nfs/dbraw/zinc/18/88/28/563188828.db2.gz RKCVHXGBYDXSSM-UHFFFAOYSA-N -1 0 434.449 4.405 1 0 IIAFRM CCCCC/C=C/C/C=C/C=C/C=C/[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000003873105 560190968 /nfs/dbraw/zinc/19/09/68/560190968.db2.gz OTZRAYGBFWZKMX-UYXNXXNDSA-N -1 0 439.618 4.311 1 0 in-vitro IIAFRM O=C([O-])c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1 ZINC000001325413 562921222 /nfs/dbraw/zinc/92/12/22/562921222.db2.gz HCXPSXRTCBLVAT-UHFFFAOYSA-N -1 0 429.925 4.472 3 0 IIAFRM c1ccc2nc(COc3ccc(OCc4cccc(OCc5nnn[n-]5)c4)cc3)ccc2c1 ZINC000003790868 562937986 /nfs/dbraw/zinc/93/79/86/562937986.db2.gz BTNKCEIKEDQJMC-UHFFFAOYSA-N -1 0 439.475 4.485 1 0 IIAFRM CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)[O-] ZINC000003949538 562939778 /nfs/dbraw/zinc/93/97/78/562939778.db2.gz IVWATVUHMOYDJK-NSHDSACASA-N -1 0 436.942 4.206 1 0 IIAFRM CCS[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-] ZINC000012358299 562981645 /nfs/dbraw/zinc/98/16/45/562981645.db2.gz LABQGOAHNVOQRG-SFHVURJKSA-N -1 0 441.471 4.393 1 0 IIAFRM CC(=O)N[C@@H](/C=C/C(C)=C/c1ccc(-c2ccccc2)cc1)[C@H](C)C(=O)N[C@H](C)C(=O)[O-] ZINC000013537724 562992557 /nfs/dbraw/zinc/99/25/57/562992557.db2.gz AQMMABVSCIIRQI-NJFSSMHLSA-N -1 0 434.536 4.043 1 0 IIAFRM CC1(C)C[C@H](NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c2cc(Cl)ccc2O1 ZINC000013608406 562997614 /nfs/dbraw/zinc/99/76/14/562997614.db2.gz CRHUPJNQBYHYNG-HNNXBMFYSA-N -1 0 429.325 4.284 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2cccc(OCCO)c2-c2ccc(CC(C)C)cc2)c1C ZINC000013782463 563006857 /nfs/dbraw/zinc/00/68/57/563006857.db2.gz MREAACATPHJTCH-UHFFFAOYSA-N -1 0 444.553 4.329 1 0 IIAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)[O-] ZINC000013832830 563011629 /nfs/dbraw/zinc/01/16/29/563011629.db2.gz OHLFRZINSRPHFC-UHFFFAOYSA-N -1 0 428.496 4.434 1 0 IIAFRM Cc1noc2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c3ccc(F)cc3)c12 ZINC000013889006 563013741 /nfs/dbraw/zinc/01/37/41/563013741.db2.gz QHQNAIVNGNSJAA-PIIXRYACSA-N -1 0 428.460 4.061 1 0 IIAFRM CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)[O-] ZINC000026481295 563032241 /nfs/dbraw/zinc/03/22/41/563032241.db2.gz CLIIVOYEMGCLGO-LJQANCHMSA-N -1 0 430.888 4.432 1 0 IIAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCC(=O)[O-] ZINC000026572799 563033471 /nfs/dbraw/zinc/03/34/71/563033471.db2.gz HTBYRUMURVKPFJ-RTBURBONSA-N -1 0 426.513 4.010 1 0 IIAFRM O=C([O-])[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 ZINC000026990116 563038726 /nfs/dbraw/zinc/03/87/26/563038726.db2.gz GXTVIKLCCYDFEL-RPBOFIJWSA-N -1 0 443.547 4.243 1 0 IIAFRM C[C@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)[O-])C1=O ZINC000027844146 563047200 /nfs/dbraw/zinc/04/72/00/563047200.db2.gz FQVBYEKUPFYFAA-XWRIVVANSA-N -1 0 429.538 4.184 1 0 IIAFRM C[C@H](Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2)C(=O)[O-] ZINC000028334481 563052697 /nfs/dbraw/zinc/05/26/97/563052697.db2.gz RGSLNAYUQSJEGN-CQSZACIVSA-N -1 0 430.501 4.181 1 0 IIAFRM O=C([O-])C[C@@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000028474601 563055651 /nfs/dbraw/zinc/05/56/51/563055651.db2.gz IETWETOHQHTRGK-DEOSSOPVSA-N -1 0 442.519 4.475 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)[O-] ZINC000028569370 563058761 /nfs/dbraw/zinc/05/87/61/563058761.db2.gz FSNBSTGIRFARMU-CYBMUJFWSA-N -1 0 427.394 4.436 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)[O-] ZINC000028569362 563058820 /nfs/dbraw/zinc/05/88/20/563058820.db2.gz GJONLXVNIVHKMN-ZDUSSCGKSA-N -1 0 427.394 4.436 1 0 IIAFRM Cc1ccc2cccc(OCCCOc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)[O-])cc3)c2n1 ZINC000028706665 563062095 /nfs/dbraw/zinc/06/20/95/563062095.db2.gz FSLLXRRKUWSSBZ-QHCPKHFHSA-N -1 0 447.491 4.104 1 0 IIAFRM CCCN(C(=O)CC(=O)[O-])C1=C(C)C[C@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O ZINC000028869630 563067389 /nfs/dbraw/zinc/06/73/89/563067389.db2.gz CCFUBKFBAQEAGV-PGRDOPGGSA-N -1 0 449.551 4.291 1 0 IIAFRM O=c1cc(Cc2cccc3ccccc32)c(-c2ccccc2)c2n1[C@H](c1nnn[n-]1)CS2 ZINC000029046810 563072611 /nfs/dbraw/zinc/07/26/11/563072611.db2.gz JRRXVBLCCCUVHO-NRFANRHFSA-N -1 0 437.528 4.468 1 0 IIAFRM CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)[O-] ZINC000029052731 563073202 /nfs/dbraw/zinc/07/32/02/563073202.db2.gz JLMXPPJRQCIPMP-LBPRGKRZSA-N -1 0 449.887 4.030 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000038908229 563098529 /nfs/dbraw/zinc/09/85/29/563098529.db2.gz QVTDJHZRSXBPHR-XKUSYHGASA-N -1 0 444.568 4.187 1 0 IIAFRM Cc1cc(C(=O)N2CCCC2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1O ZINC000040893988 563110241 /nfs/dbraw/zinc/11/02/41/563110241.db2.gz UXMBOWUHUXOPJF-IBGZPJMESA-N -1 0 428.916 4.273 1 0 IIAFRM Cc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)[O-])c2)c1 ZINC000040976022 563115416 /nfs/dbraw/zinc/11/54/16/563115416.db2.gz NLCREHFHCSVZKD-UHFFFAOYSA-N -1 0 448.500 4.446 1 0 IIAFRM CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)[O-])cc4)c3c2)c1 ZINC000045337560 563131582 /nfs/dbraw/zinc/13/15/82/563131582.db2.gz PXJBRCKEHOVXGB-UHFFFAOYSA-N -1 0 435.505 4.286 1 0 IIAFRM O=C([O-])c1ccc2c(ccn2CC(=O)COc2ccc(OCCOc3ccccc3)cc2)c1 ZINC000049035261 563136237 /nfs/dbraw/zinc/13/62/37/563136237.db2.gz AMJHQUUPKWXGCD-UHFFFAOYSA-N -1 0 445.471 4.445 1 0 IIAFRM Cc1c([C@H]2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)[O-] ZINC000049035702 563136302 /nfs/dbraw/zinc/13/63/02/563136302.db2.gz JAXQBYVUYXMAES-XMMPIXPASA-N -1 0 432.501 4.333 1 0 IIAFRM O=C([O-])Cn1cc([C@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21 ZINC000049112239 563138335 /nfs/dbraw/zinc/13/83/35/563138335.db2.gz IMPLHMWUQFCIPF-RUZDIDTESA-N -1 0 446.528 4.062 1 0 IIAFRM O=C([O-])[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1c1ccccc1 ZINC000049116231 563138778 /nfs/dbraw/zinc/13/87/78/563138778.db2.gz RKHASFKRFZMOOJ-IRLDBZIGSA-N -1 0 427.909 4.296 1 0 IIAFRM COc1ccc(CCNc2cc(-c3cccc(C(=O)[O-])c3)nc(SC)n2)cc1OC ZINC000066101681 563158355 /nfs/dbraw/zinc/15/83/55/563158355.db2.gz QMFYZORHTUFQLM-UHFFFAOYSA-N -1 0 425.510 4.236 1 0 IIAFRM COc1nc(NC[C@H]2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)[O-])c2)n1 ZINC000066103088 563158567 /nfs/dbraw/zinc/15/85/67/563158567.db2.gz IPPGLWFBERIWET-OAQYLSRUSA-N -1 0 433.508 4.240 1 0 IIAFRM COc1cc2c(CC(=O)[O-])cnc(C(=O)c3c(F)cccc3OC(C)C)c2cc1OC ZINC000073159152 563169257 /nfs/dbraw/zinc/16/92/57/563169257.db2.gz HETNEXGIRNJLJB-UHFFFAOYSA-N -1 0 427.428 4.036 1 0 IIAFRM O=C([O-])c1cc(-c2ccc(-c3ccc(Cl)nc3)nc2)nc2c1cnn2Cc1ccncc1 ZINC000095585072 563188696 /nfs/dbraw/zinc/18/86/96/563188696.db2.gz XRFIALMXAXPNOI-UHFFFAOYSA-N -1 0 442.866 4.350 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)c(C(=O)[O-])s1 ZINC000000833818 562919328 /nfs/dbraw/zinc/91/93/28/562919328.db2.gz ATKFJAZBIYRWHM-UHFFFAOYSA-N -1 0 434.525 4.413 1 0 IIAFRM COc1cc([C@@H](c2cccc3ccccc32)N2C(=O)CC[C@@H]2C(=O)[O-])cc(OC)c1OC ZINC000001654623 562923997 /nfs/dbraw/zinc/92/39/97/562923997.db2.gz AMDKQPGEPSRORG-XXBNENTESA-N -1 0 435.476 4.031 1 0 IIAFRM CCCCCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)OCC(C)C)cc2)s1 ZINC000001663342 562924423 /nfs/dbraw/zinc/92/44/23/562924423.db2.gz KHEAPAMXGNTNGH-UHFFFAOYSA-N -1 0 426.564 4.276 1 0 IIAFRM C/C(=C/C=C/Cn1oc(=O)[n-]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558158 562993528 /nfs/dbraw/zinc/99/35/28/562993528.db2.gz DOHJSHKZLQHBRN-ZBJXGCGXSA-N -1 0 445.475 4.332 1 0 IIAFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1 ZINC000013589839 562996493 /nfs/dbraw/zinc/99/64/93/562996493.db2.gz IAJYGGOZTIKTRG-FQEVSTJZSA-N -1 0 428.444 4.111 1 0 IIAFRM Cc1ccc(S(=O)(=O)NCCCC[C@H](CCCc2cccnc2)CCC(=O)[O-])cc1 ZINC000013730345 563001728 /nfs/dbraw/zinc/00/17/28/563001728.db2.gz YCTQSHYLYBXRHR-HXUWFJFHSA-N -1 0 432.586 4.343 1 0 IIAFRM CCOc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832288 563011252 /nfs/dbraw/zinc/01/12/52/563011252.db2.gz XJPCWWZBWJLUBH-UHFFFAOYSA-N -1 0 440.463 4.029 1 0 IIAFRM CC[C@@H](C)[C@H]1CCCc2c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n(-c3ccc(F)cc3)nc21 ZINC000013833990 563011898 /nfs/dbraw/zinc/01/18/98/563011898.db2.gz DAFUDGKDVLOKKI-RGPGWKHHSA-N -1 0 430.520 4.077 1 0 IIAFRM NC(=O)[C@@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834141 563011907 /nfs/dbraw/zinc/01/19/07/563011907.db2.gz GZBUZYYYGRMSFZ-OAQYLSRUSA-N -1 0 442.471 4.284 1 0 IIAFRM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@@](C)(=O)[O-])C(=O)Nc1ccccc1 ZINC000013902674 563013905 /nfs/dbraw/zinc/01/39/05/563013905.db2.gz HLTKMJZXSYKWCY-IRLDBZIGSA-N -1 0 444.512 4.305 1 0 IIAFRM COC(=O)[C@H]1Cc2c3ccccc3n(Cc3ccccc3)c2[C@@H](CCC(=O)[O-])N1C(C)C ZINC000017194500 563021561 /nfs/dbraw/zinc/02/15/61/563021561.db2.gz PNCBQRPXYQKVKN-DHIUTWEWSA-N -1 0 434.536 4.404 1 0 IIAFRM COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC(=O)[O-] ZINC000026572801 563033447 /nfs/dbraw/zinc/03/34/47/563033447.db2.gz HTBYRUMURVKPFJ-MOPGFXCFSA-N -1 0 426.513 4.010 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985378 563038631 /nfs/dbraw/zinc/03/86/31/563038631.db2.gz MOCXCBDWCDVKND-UQAXJSMWSA-N -1 0 446.584 4.100 1 0 IIAFRM [NH3+][C@@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C\c1ccc(Br)cc1)C(=O)[O-] ZINC000027102219 563039679 /nfs/dbraw/zinc/03/96/79/563039679.db2.gz UUKCZAOMOHMMFV-IUYQLWOBSA-N -1 0 430.279 4.443 1 0 IIAFRM CC(C)N(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1nc2ccccc2o1 ZINC000027316004 563041428 /nfs/dbraw/zinc/04/14/28/563041428.db2.gz BURVGJIKOGMXFM-LJQANCHMSA-N -1 0 425.510 4.016 1 0 IIAFRM CCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028007973 563049604 /nfs/dbraw/zinc/04/96/04/563049604.db2.gz PWEJTHONIDHCLI-IBUXMESJSA-N -1 0 433.512 4.487 1 0 IIAFRM CCCc1ccc2c(c1CCC(=O)[O-])CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 ZINC000028771013 563064458 /nfs/dbraw/zinc/06/44/58/563064458.db2.gz VFIMJSXJZBVGRM-GOSISDBHSA-N -1 0 435.973 4.146 1 0 IIAFRM COc1ccc(Cn2c3ccccc3c(=O)c(Cc3ccc4c(c3)OCO4)c2C(=O)[O-])cc1 ZINC000029242662 563077133 /nfs/dbraw/zinc/07/71/33/563077133.db2.gz SQEGFFTYTGPGOF-UHFFFAOYSA-N -1 0 443.455 4.076 1 0 IIAFRM O=C([O-])c1c(Cc2ccoc2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 ZINC000029309444 563077515 /nfs/dbraw/zinc/07/75/15/563077515.db2.gz QXZMMXGPTFIYQY-UHFFFAOYSA-N -1 0 437.835 4.314 1 0 IIAFRM COc1ccc([C@H](OC(=O)COc2ccc(Cl)cc2Cl)[P@@](=O)([O-])OC)cc1 ZINC000034539770 563086389 /nfs/dbraw/zinc/08/63/89/563086389.db2.gz KDXUWAXNXAMGLX-QGZVFWFLSA-N -1 0 435.196 4.455 1 0 IIAFRM CC(C)C(=O)N(Cc1ccncc1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC000036184809 563091760 /nfs/dbraw/zinc/09/17/60/563091760.db2.gz YIDQELFNDQVLCQ-UHFFFAOYSA-N -1 0 427.370 4.040 1 0 IIAFRM CCCc1ccccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)[O-])oc2c1CCC ZINC000039213245 563098823 /nfs/dbraw/zinc/09/88/23/563098823.db2.gz RVTVXPWEBXGABP-KRWDZBQOSA-N -1 0 440.492 4.215 1 0 IIAFRM CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000040556587 563104478 /nfs/dbraw/zinc/10/44/78/563104478.db2.gz HQEFBWWCWJXPTP-HXUWFJFHSA-N -1 0 434.879 4.023 1 0 IIAFRM COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)[O-])c3)c3ncccc23)cc1 ZINC000040860536 563107991 /nfs/dbraw/zinc/10/79/91/563107991.db2.gz OMBSMQLLFJMMRZ-KRWDZBQOSA-N -1 0 444.487 4.485 1 0 IIAFRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000084671687 563175381 /nfs/dbraw/zinc/17/53/81/563175381.db2.gz INVLDSPBXHKBRN-HKBOAZHASA-N -1 0 448.862 4.089 1 0 IIAFRM CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)[n-]c2nc(=O)sc1-2 ZINC000095605497 563193970 /nfs/dbraw/zinc/19/39/70/563193970.db2.gz UDGYWARCEKJDIJ-CMPLNLGQSA-N -1 0 439.994 4.100 1 0 IIAFRM CC[C@@H](C(=O)[O-])N1Cc2sc(/C=C/c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O ZINC000095605598 563194054 /nfs/dbraw/zinc/19/40/54/563194054.db2.gz QKSNGQHNRJSIGH-GPAKFWEMSA-N -1 0 431.457 4.305 1 0 IIAFRM CCC[C@H](Nc1ccc(-n2cc(C3CC3)cn2)nc1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000096170576 563195589 /nfs/dbraw/zinc/19/55/89/563195589.db2.gz IFNFTVDAMAIFRB-QFIPXVFZSA-N -1 0 447.539 4.303 1 0 IIAFRM CCN(Cc1ccc(CCC(=O)[O-])cc1)C(=O)c1ccc(CNC(=O)c2ccccc2)cc1 ZINC000096928990 563198481 /nfs/dbraw/zinc/19/84/81/563198481.db2.gz XGEIQSOGBLMPLR-UHFFFAOYSA-N -1 0 444.531 4.296 1 0 IIAFRM CCCSCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000012358434 132340852 /nfs/dbraw/zinc/34/08/52/132340852.db2.gz OGVBVKCEOOBRES-OAQYLSRUSA-N -1 0 429.538 4.020 1 0 IIAFRM CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)[O-])CC1 ZINC000000595497 562918433 /nfs/dbraw/zinc/91/84/33/562918433.db2.gz HUEQMXPPKFBZKY-OAHLLOKOSA-N -1 0 446.956 4.098 1 0 IIAFRM CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1nc(-c2ccccc2)cs1 ZINC000001482436 562922125 /nfs/dbraw/zinc/92/21/25/562922125.db2.gz QRDCGUPZMDVPDA-IBGZPJMESA-N -1 0 439.562 4.219 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)s1 ZINC000003797189 562938125 /nfs/dbraw/zinc/93/81/25/562938125.db2.gz KVKCZUHLEJGMPF-FUHWJXTLSA-N -1 0 428.535 4.272 1 0 IIAFRM O=C([O-])CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1 ZINC000003962430 562940192 /nfs/dbraw/zinc/94/01/92/562940192.db2.gz SKOHCURJIZFDJS-ZIAGYGMSSA-N -1 0 437.480 4.091 1 0 IIAFRM Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NC(=O)CCC(=O)[O-])nn32)cc1 ZINC000008584778 562950052 /nfs/dbraw/zinc/95/00/52/562950052.db2.gz PPSKPCACNUHZKY-GOSISDBHSA-N -1 0 437.887 4.099 1 0 IIAFRM COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccccc3)CCCO2)C(=O)[O-])cc1 ZINC000013442278 562986483 /nfs/dbraw/zinc/98/64/83/562986483.db2.gz GSCXEBUWSNKNJK-HOFKKMOUSA-N -1 0 445.515 4.180 1 0 IIAFRM COc1ccc(C2=C(C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1 ZINC000013473375 562988320 /nfs/dbraw/zinc/98/83/20/562988320.db2.gz OBOAGEHLDWYUQB-XMMPIXPASA-N -1 0 432.428 4.453 1 0 IIAFRM CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)C)C(=O)[O-])cc2)c1 ZINC000013488330 562989654 /nfs/dbraw/zinc/98/96/54/562989654.db2.gz LDDXTBHEJORWKA-NRFANRHFSA-N -1 0 441.528 4.263 1 0 IIAFRM C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013582112 562994693 /nfs/dbraw/zinc/99/46/93/562994693.db2.gz XTAHWZGDBTVOMU-CBHFXPLJSA-N -1 0 442.662 4.281 1 0 in-vitro IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(F)ccc1C(=O)[O-] ZINC000013832842 563011559 /nfs/dbraw/zinc/01/15/59/563011559.db2.gz MJFUGUNPGFBNRJ-UHFFFAOYSA-N -1 0 432.459 4.183 1 0 IIAFRM NC(=O)[C@H](Cc1cccc(OCC(=O)[O-])c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000013834142 563011912 /nfs/dbraw/zinc/01/19/12/563011912.db2.gz GZBUZYYYGRMSFZ-NRFANRHFSA-N -1 0 442.471 4.284 1 0 IIAFRM COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)[O-])n2-c1ccc2c(c1)OCO2 ZINC000026007762 563028396 /nfs/dbraw/zinc/02/83/96/563028396.db2.gz QVBGHNXDORISAP-UHFFFAOYSA-N -1 0 431.400 4.462 1 0 IIAFRM CCCCc1ncc(C[NH2+][C@H](C(=O)[O-])[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026466668 563032068 /nfs/dbraw/zinc/03/20/68/563032068.db2.gz SLWXEESQCGWLNC-KOSHJBKYSA-N -1 0 449.551 4.319 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026989817 563038729 /nfs/dbraw/zinc/03/87/29/563038729.db2.gz FKWUTGMTXJQTHC-BIYRIPAHSA-N -1 0 444.568 4.309 1 0 IIAFRM CC(C)Oc1cc(OCCC2CCOCC2)cc(C(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC000028522753 563056097 /nfs/dbraw/zinc/05/60/97/563056097.db2.gz WGDILVRMPCWOJS-UHFFFAOYSA-N -1 0 428.485 4.015 1 0 IIAFRM COc1ccc(O)c(CC(=O)c2ccc3c(-c4ccc(OCC(=O)[O-])cc4)nocc2-3)c1 ZINC000028569179 563058733 /nfs/dbraw/zinc/05/87/33/563058733.db2.gz DQQKTAJYLAJIFP-UHFFFAOYSA-N -1 0 433.416 4.049 1 0 IIAFRM CN1c2ccccc2C(C2CCCCC2)=NN(CC(=O)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000028655780 563061333 /nfs/dbraw/zinc/06/13/33/563061333.db2.gz ZTXHKCJFLAZPND-UHFFFAOYSA-N -1 0 434.496 4.180 1 0 IIAFRM Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c3cccc4C)c2)c(C(=O)[O-])c1 ZINC000040429259 563103120 /nfs/dbraw/zinc/10/31/20/563103120.db2.gz YEBXBTNDAOBSJZ-UHFFFAOYSA-N -1 0 448.500 4.446 1 0 IIAFRM CN([C@@H](Cc1ccccc1)C(=O)[O-])S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000040917341 563111522 /nfs/dbraw/zinc/11/15/22/563111522.db2.gz AWFCEGJWYUTIKA-NRFANRHFSA-N -1 0 429.925 4.323 1 0 IIAFRM Cc1cn(Cc2ccc(F)cc2F)c2c1cc(F)cc2-c1cc([N-]S(C)(=O)=O)on1 ZINC000049067024 563137250 /nfs/dbraw/zinc/13/72/50/563137250.db2.gz WOEFCRFMQMIBKX-UHFFFAOYSA-N -1 0 435.427 4.442 1 0 IIAFRM CCN(c1ccc(C(=O)[O-])cn1)c1ccc2c(C(F)(F)F)cc(=O)n(CC(C)C)c2n1 ZINC000058581582 563145074 /nfs/dbraw/zinc/14/50/74/563145074.db2.gz ISCGHCZUGBQFCH-UHFFFAOYSA-N -1 0 434.418 4.323 1 0 IIAFRM CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)[O-])c3cccnc3n2C1 ZINC000066251801 563160015 /nfs/dbraw/zinc/16/00/15/563160015.db2.gz BLYMEBNUHVMONG-LJQANCHMSA-N -1 0 449.526 4.088 1 0 IIAFRM O=C([O-])c1cc2ccc(-c3ccc(S(=O)(=O)n4ccc5ccccc54)cc3)cc2n1O ZINC000073163443 563169577 /nfs/dbraw/zinc/16/95/77/563169577.db2.gz SESQICSILKBJST-UHFFFAOYSA-N -1 0 432.457 4.436 1 0 IIAFRM O=C([O-])Cn1c2ccccc2c2c1C(=S)N(Cc1ccc(Br)cc1F)CC2 ZINC000082156804 563173679 /nfs/dbraw/zinc/17/36/79/563173679.db2.gz CSMLGOZZPAXDFO-UHFFFAOYSA-N -1 0 447.329 4.361 1 0 IIAFRM CCC[C@@H](Oc1cnn(-c2ccc(OC)cc2)c1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000082158026 563173873 /nfs/dbraw/zinc/17/38/73/563173873.db2.gz SQCZTJQIJYOJOI-JOCHJYFZSA-N -1 0 437.496 4.006 1 0 IIAFRM COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c([O-])c(C(C)=O)c(O)c2c1OC(C)(C)C=C2 ZINC000038846061 291382167 /nfs/dbraw/zinc/38/21/67/291382167.db2.gz QUKRUZLNSQPNGI-UHFFFAOYSA-N -1 0 442.464 4.006 1 0 biogenic,in-vitro IIAFRM COc1ccc(-c2c([O-])c3c(cc4c(c3OC)[C@@H](OC)[C@@H](C(C)C)O4)oc2=O)cc1OC ZINC000095918970 291382909 /nfs/dbraw/zinc/38/29/09/291382909.db2.gz JTDVXZLRFWLDTN-FYYLOGMGSA-N -1 0 442.464 4.296 1 0 biogenic,in-vitro IIAFRM CC(=O)CCCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000012358420 132340854 /nfs/dbraw/zinc/34/08/54/132340854.db2.gz QXPLONOPGONGBP-HSZRJFAPSA-N -1 0 439.508 4.026 1 0 IIAFRM COc1ccc(C2=C(C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1 ZINC000013473376 562988310 /nfs/dbraw/zinc/98/83/10/562988310.db2.gz OBOAGEHLDWYUQB-DEOSSOPVSA-N -1 0 432.428 4.453 1 0 IIAFRM COc1cccc(OC)c1OS(=O)(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000013747593 563004208 /nfs/dbraw/zinc/00/42/08/563004208.db2.gz OTQCMBXJQBIIGD-UHFFFAOYSA-N -1 0 437.514 4.363 1 0 IIAFRM NC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c32)cc1 ZINC000013761276 563005144 /nfs/dbraw/zinc/00/51/44/563005144.db2.gz GNYILBXSHNUBSS-AATRIKPKSA-N -1 0 433.251 4.315 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nccc(C)c1C(=O)[O-] ZINC000013832833 563011648 /nfs/dbraw/zinc/01/16/48/563011648.db2.gz ISQDDSYNICWABK-UHFFFAOYSA-N -1 0 428.496 4.352 1 0 IIAFRM CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)[O-])cc2)nc(N)n1 ZINC000026396015 563031757 /nfs/dbraw/zinc/03/17/57/563031757.db2.gz WZZRMMAGZDBKAI-UHFFFAOYSA-N -1 0 429.274 4.329 1 0 IIAFRM CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)[O-] ZINC000026481287 563032240 /nfs/dbraw/zinc/03/22/40/563032240.db2.gz CLIIVOYEMGCLGO-IBGZPJMESA-N -1 0 430.888 4.432 1 0 IIAFRM COc1ccc(C2=NN(CCCCCCCC(=O)[O-])C(=O)[C@H]3CCCC[C@@H]23)cc1OC ZINC000026566975 563033191 /nfs/dbraw/zinc/03/31/91/563033191.db2.gz KPYILSHDSUADBY-MOPGFXCFSA-N -1 0 430.545 4.482 1 0 IIAFRM COc1ccccc1-c1ccsc1S(=O)(=O)[N-]c1onc(C)c1Br ZINC000026640699 563034363 /nfs/dbraw/zinc/03/43/63/563034363.db2.gz YNQQSADOYDWEGK-UHFFFAOYSA-N -1 0 429.317 4.283 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCCCCc2ccccc2)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027206282 563040800 /nfs/dbraw/zinc/04/08/00/563040800.db2.gz AYHQNPWFHVDIBQ-QHCPKHFHSA-N -1 0 438.524 4.471 1 0 IIAFRM CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1 ZINC000027860126 563047461 /nfs/dbraw/zinc/04/74/61/563047461.db2.gz JWNPHYQMHWXDFC-UHFFFAOYSA-N -1 0 436.903 4.268 1 0 IIAFRM Cn1c(=O)c(-c2c(Cl)c([O-])cc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21 ZINC000028332651 563052595 /nfs/dbraw/zinc/05/25/95/563052595.db2.gz BAMKXISZMCXXPK-UHFFFAOYSA-N -1 0 429.263 4.457 1 0 IIAFRM Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)[N-]C4=O)s3)co2)cc1 ZINC000029489958 563081589 /nfs/dbraw/zinc/08/15/89/563081589.db2.gz ZNFOAFSPJNWALU-GOSISDBHSA-N -1 0 426.519 4.421 1 0 IIAFRM CCC[C@@H](CO)n1cc(C(=O)[O-])c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21 ZINC000033818079 563084695 /nfs/dbraw/zinc/08/46/95/563084695.db2.gz TXTCSQNFVQAJSC-HNNXBMFYSA-N -1 0 447.890 4.425 1 0 IIAFRM COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)[O-])c3)c3ncccc23)cc1 ZINC000040836031 563107220 /nfs/dbraw/zinc/10/72/20/563107220.db2.gz OMBSMQLLFJMMRZ-QGZVFWFLSA-N -1 0 444.487 4.485 1 0 IIAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1ccccc1I ZINC000040950709 563113891 /nfs/dbraw/zinc/11/38/91/563113891.db2.gz SFLCNHKQRVZMEP-MRXNPFEDSA-N -1 0 428.225 4.405 1 0 IIAFRM Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])cc2c1 ZINC000045300820 563129100 /nfs/dbraw/zinc/12/91/00/563129100.db2.gz OSPBWOIMBJZTFK-QHCPKHFHSA-N -1 0 441.487 4.154 1 0 IIAFRM COC(=O)N(CC(=O)[O-])Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1 ZINC000049049976 563136776 /nfs/dbraw/zinc/13/67/76/563136776.db2.gz ZQLIPSJTSQQHGB-UHFFFAOYSA-N -1 0 426.494 4.351 1 0 IIAFRM Cc1cccc(-c2ccccc2)c1Nc1nc(N(C)Cc2ccc3c(c2)CCO3)nc(=O)[n-]1 ZINC000064528275 563154750 /nfs/dbraw/zinc/15/47/50/563154750.db2.gz 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4.455 1 0 IIAFRM COc1ccc(Cc2c(=O)c3ccccc3n(Cc3ccc4c(c3)OCO4)c2C(=O)[O-])cc1 ZINC000001486331 562922243 /nfs/dbraw/zinc/92/22/43/562922243.db2.gz DVWZRWWQAUPCBI-UHFFFAOYSA-N -1 0 443.455 4.076 1 0 IIAFRM CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000002004068 562925567 /nfs/dbraw/zinc/92/55/67/562925567.db2.gz MWZRJRSBBOOBGW-UHFFFAOYSA-N -1 0 439.537 4.299 1 0 IIAFRM CCCCc1ncc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000003792235 562937954 /nfs/dbraw/zinc/93/79/54/562937954.db2.gz CQLSGOAAAQCWSV-LDADJPATSA-N -1 0 448.552 4.330 1 0 IIAFRM O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000012358458 562981717 /nfs/dbraw/zinc/98/17/17/562981717.db2.gz KDMDGOQIQZXYBU-HSZRJFAPSA-N -1 0 435.451 4.216 1 0 IIAFRM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)NC(=O)N1CCCC(=O)[O-] ZINC000013125841 562984843 /nfs/dbraw/zinc/98/48/43/562984843.db2.gz TZHOGHMWAKDAPE-NRFANRHFSA-N -1 0 442.899 4.289 3 0 IIAFRM O=C([O-])[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 ZINC000013446684 562987003 /nfs/dbraw/zinc/98/70/03/562987003.db2.gz KLXKXEZXOFCGRB-RUZDIDTESA-N -1 0 449.510 4.082 1 0 IIAFRM O=C([O-])c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000013452782 562987541 /nfs/dbraw/zinc/98/75/41/562987541.db2.gz IGJGKNJXINPROD-UHFFFAOYSA-N -1 0 437.459 4.214 1 0 IIAFRM CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000013456077 562987617 /nfs/dbraw/zinc/98/76/17/562987617.db2.gz JUXSZAJWYBJDNS-NHCUHLMSSA-N -1 0 440.515 4.321 1 0 IIAFRM COC(=O)c1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(OC)c1 ZINC000013587571 562995709 /nfs/dbraw/zinc/99/57/09/562995709.db2.gz JVYXJDZGFLXPSD-UHFFFAOYSA-N -1 0 425.915 4.459 1 0 IIAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832794 563011505 /nfs/dbraw/zinc/01/15/05/563011505.db2.gz RJSWYMPJCFDFTK-UHFFFAOYSA-N -1 0 443.511 4.137 1 0 IIAFRM O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21 ZINC000014977067 563017112 /nfs/dbraw/zinc/01/71/12/563017112.db2.gz SUBFPLVLQKUFIF-INIZCTEOSA-N -1 0 427.888 4.273 1 0 IIAFRM O=C([O-])c1cccc([C@H](SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1 ZINC000027089851 563039139 /nfs/dbraw/zinc/03/91/39/563039139.db2.gz RRGAYLJKOVZESE-OAQYLSRUSA-N -1 0 427.547 4.186 1 0 IIAFRM CC(C)N(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1nc2ccccc2o1 ZINC000027315998 563041448 /nfs/dbraw/zinc/04/14/48/563041448.db2.gz BURVGJIKOGMXFM-IBGZPJMESA-N -1 0 425.510 4.016 1 0 IIAFRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2oc3ccccc3c2c1 ZINC000027725030 563046006 /nfs/dbraw/zinc/04/60/06/563046006.db2.gz XDOAIHGEJMOGJF-HXUWFJFHSA-N -1 0 434.473 4.042 1 0 IIAFRM Cc1cc2c(cccc2CC(=O)[O-])n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1 ZINC000028385285 563054141 /nfs/dbraw/zinc/05/41/41/563054141.db2.gz NGFCHDLVALKPTJ-UHFFFAOYSA-N -1 0 443.455 4.442 1 0 IIAFRM CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)[O-] ZINC000028569364 563058791 /nfs/dbraw/zinc/05/87/91/563058791.db2.gz JLGDOBIVWHHFDE-AWEZNQCLSA-N -1 0 427.394 4.436 1 0 IIAFRM CCO[C@@H](COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704718 563061910 /nfs/dbraw/zinc/06/19/10/563061910.db2.gz VTRLOGBNKIHDOT-SFHVURJKSA-N -1 0 428.403 4.340 1 0 IIAFRM Cc1cc(OCCCOc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)[O-])cc2)c2ccccc2n1 ZINC000028706722 563062090 /nfs/dbraw/zinc/06/20/90/563062090.db2.gz HJRQGDBEXBTKJY-HSZRJFAPSA-N -1 0 447.491 4.104 1 0 IIAFRM O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)NC(=O)C1CCCCC1 ZINC000029414081 563080022 /nfs/dbraw/zinc/08/00/22/563080022.db2.gz RCYHFSBCPLCBRQ-QHCPKHFHSA-N -1 0 445.519 4.179 1 0 IIAFRM C/C(=C\C[C@H]1OC(=O)C=C1C)CC[C@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@](C)(C(=O)[O-])CCC[C@]12C ZINC000040973309 563115035 /nfs/dbraw/zinc/11/50/35/563115035.db2.gz NKTJDMMVKWZHED-LYPWHNNASA-N -1 0 434.573 4.004 1 0 IIAFRM O=c1nc(-c2cc3c(cncc3Oc3ccc(I)cc3)s2)[n-]o1 ZINC000040976198 563115411 /nfs/dbraw/zinc/11/54/11/563115411.db2.gz KYACBMRLQMEIAI-UHFFFAOYSA-N -1 0 437.218 4.037 1 0 IIAFRM Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])[nH]c21 ZINC000045300826 563129180 /nfs/dbraw/zinc/12/91/80/563129180.db2.gz BDMGBGKHOMXWFN-JOCHJYFZSA-N -1 0 441.487 4.154 1 0 IIAFRM O=S(=O)([N-]c1cc(Cl)cnc1Oc1cccnn1)c1ccc(Cl)c(Cl)c1 ZINC000053294106 563141721 /nfs/dbraw/zinc/14/17/21/563141721.db2.gz YGRSQZLQJVIMGG-UHFFFAOYSA-N -1 0 431.688 4.425 1 0 IIAFRM CCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)[O-])cs2)CCC1 ZINC000059783627 563146732 /nfs/dbraw/zinc/14/67/32/563146732.db2.gz RIWSCZBTNQWOHL-HMRWBYCRSA-N -1 0 440.587 4.032 1 0 IIAFRM CCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)[O-] ZINC000072172327 563165109 /nfs/dbraw/zinc/16/51/09/563165109.db2.gz SGBDWEQJXGXPOY-QHCPKHFHSA-N -1 0 448.519 4.255 1 0 IIAFRM O=C([O-])c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1 ZINC000095576430 563185961 /nfs/dbraw/zinc/18/59/61/563185961.db2.gz BARFLFGXOAFAEM-UHFFFAOYSA-N -1 0 433.430 4.144 1 0 IIAFRM Cc1cc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2F)n(-c2ccccc2)n1 ZINC000095582748 563187938 /nfs/dbraw/zinc/18/79/38/563187938.db2.gz FJPXRCCWZUZDJM-UHFFFAOYSA-N -1 0 430.486 4.369 1 0 IIAFRM CCN(Cc1cccc(C(=O)NCc2ccc(CCC(=O)[O-])cc2)c1)C(=O)c1ccccc1 ZINC000096929004 563198491 /nfs/dbraw/zinc/19/84/91/563198491.db2.gz RGODLJWLMHYDJI-UHFFFAOYSA-N -1 0 444.531 4.296 1 0 IIAFRM CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1nc(-c2ccccc2)cs1 ZINC000003788954 562937849 /nfs/dbraw/zinc/93/78/49/562937849.db2.gz QRDCGUPZMDVPDA-LJQANCHMSA-N -1 0 439.562 4.219 1 0 IIAFRM COc1ccc(Cc2cccc3c2C[C@H](C(=O)[O-])N(C(=O)N(C)c2ccccc2)C3)cc1 ZINC000003796595 562938120 /nfs/dbraw/zinc/93/81/20/562938120.db2.gz PISLUHJLLQDJGY-XMMPIXPASA-N -1 0 430.504 4.354 1 0 IIAFRM O=C([O-])COc1cccc2c1CC[C@@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 ZINC000003813584 562938441 /nfs/dbraw/zinc/93/84/41/562938441.db2.gz UZJAIYJXBYWENR-SANMLTNESA-N -1 0 447.487 4.345 1 0 IIAFRM COc1ccc(C2=C(C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1 ZINC000013473393 562988326 /nfs/dbraw/zinc/98/83/26/562988326.db2.gz YDNXCWFWRZNZBF-HSZRJFAPSA-N -1 0 432.428 4.453 1 0 IIAFRM CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473467 562988407 /nfs/dbraw/zinc/98/84/07/562988407.db2.gz QHMWKDMFWGUKEK-QHCPKHFHSA-N -1 0 426.465 4.337 1 0 IIAFRM CCN(CCCCO)C(=O)N(CC)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682608 563001058 /nfs/dbraw/zinc/00/10/58/563001058.db2.gz HLBZTKNWROADNW-UHFFFAOYSA-N -1 0 430.389 4.040 1 0 IIAFRM COc1cc(OC)nc([N-]S(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1 ZINC000013782435 563006823 /nfs/dbraw/zinc/00/68/23/563006823.db2.gz DMDOZLAWJSQBRQ-UHFFFAOYSA-N -1 0 427.526 4.160 1 0 IIAFRM O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@H](O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O ZINC000013805726 563008443 /nfs/dbraw/zinc/00/84/43/563008443.db2.gz PBLCPPVPUGIVDL-KTIPNOMGSA-N -1 0 445.021 4.356 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2ccsc2COc2ccc(C)cc2)c1Br ZINC000013815693 563009324 /nfs/dbraw/zinc/00/93/24/563009324.db2.gz IEKGKMVSJIMMRX-UHFFFAOYSA-N -1 0 443.344 4.495 1 0 IIAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncc(C)cc1C(=O)[O-] ZINC000013832834 563011644 /nfs/dbraw/zinc/01/16/44/563011644.db2.gz MPBMSFMOTXPLEP-UHFFFAOYSA-N -1 0 428.496 4.352 1 0 IIAFRM CC[C@H](C)[C@H]1CCCc2c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n(-c3ccc(F)cc3)nc21 ZINC000013833991 563011919 /nfs/dbraw/zinc/01/19/19/563011919.db2.gz DAFUDGKDVLOKKI-IAQBJAHBSA-N -1 0 430.520 4.077 1 0 IIAFRM CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)[O-] ZINC000026403191 563031911 /nfs/dbraw/zinc/03/19/11/563031911.db2.gz BLJCSKWXDQZJDL-IBGZPJMESA-N -1 0 430.888 4.432 1 0 IIAFRM Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000026579542 563034109 /nfs/dbraw/zinc/03/41/09/563034109.db2.gz APWPVUKRIZNNBC-QZTJIDSGSA-N -1 0 430.526 4.037 1 0 IIAFRM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CSc1c(Cl)cccc1Cl ZINC000026935232 563037814 /nfs/dbraw/zinc/03/78/14/563037814.db2.gz IZHXGLJHHXVQFH-HNNXBMFYSA-N -1 0 442.320 4.424 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCCCCc2ccccc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027206277 563040826 /nfs/dbraw/zinc/04/08/26/563040826.db2.gz AYHQNPWFHVDIBQ-HSZRJFAPSA-N -1 0 438.524 4.471 1 0 IIAFRM CCC1(CC)C(=O)N(C(=O)NCc2ccc(SC)cc2)[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000027209717 563040993 /nfs/dbraw/zinc/04/09/93/563040993.db2.gz YYQGHRBOVSGENB-NRFANRHFSA-N -1 0 442.537 4.370 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1c[nH]c2ccccc12 ZINC000027857265 563047396 /nfs/dbraw/zinc/04/73/96/563047396.db2.gz XSQBIXXTFRQBGB-OAQYLSRUSA-N -1 0 429.561 4.340 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1Cc1cc2cc(C[C@H](OCCCO)C(=O)[O-])ccc2o1 ZINC000028103443 563050741 /nfs/dbraw/zinc/05/07/41/563050741.db2.gz HCRUWLDZJBXNNG-QHCPKHFHSA-N -1 0 435.476 4.382 1 0 IIAFRM C[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(F)c(Br)cc1F ZINC000028820581 563065283 /nfs/dbraw/zinc/06/52/83/563065283.db2.gz NAQDGVQPHWWCBD-JTQLQIEISA-N -1 0 429.286 4.118 1 0 IIAFRM O=C([O-])C[C@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 ZINC000028474605 563055630 /nfs/dbraw/zinc/05/56/30/563055630.db2.gz IETWETOHQHTRGK-XMMPIXPASA-N -1 0 442.519 4.475 1 0 IIAFRM O=C([O-])c1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1 ZINC000028824059 563066029 /nfs/dbraw/zinc/06/60/29/563066029.db2.gz IPILZGJQSCQPOI-UHFFFAOYSA-N -1 0 432.867 4.234 1 0 IIAFRM CCC(C)(C)C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)C(=O)[O-] ZINC000029405378 563079560 /nfs/dbraw/zinc/07/95/60/563079560.db2.gz RYYKJIIEHYVARG-NRFANRHFSA-N -1 0 433.508 4.035 1 0 IIAFRM Nc1ccc(C[C@H](C(=O)[O-])c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1 ZINC000038210315 563096995 /nfs/dbraw/zinc/09/69/95/563096995.db2.gz FTKURWJYNUMVKL-NRFANRHFSA-N -1 0 432.455 4.251 1 0 IIAFRM Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)[O-])c1 ZINC000040956316 563114774 /nfs/dbraw/zinc/11/47/74/563114774.db2.gz FXLYHVGRUXFBDY-UHFFFAOYSA-N -1 0 448.500 4.446 1 0 IIAFRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045253079 563126823 /nfs/dbraw/zinc/12/68/23/563126823.db2.gz GWQHEYDNRXTXHL-UHFFFAOYSA-N -1 0 447.516 4.186 1 0 IIAFRM CC[NH2+]Cc1ccc(Oc2cccc(CC(=O)[O-])c2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000045257933 563127512 /nfs/dbraw/zinc/12/75/12/563127512.db2.gz WHRRGNWPBXIQLV-UHFFFAOYSA-N -1 0 440.521 4.016 1 0 IIAFRM Cc1c2ccccc2[nH]c1C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000045302225 563129436 /nfs/dbraw/zinc/12/94/36/563129436.db2.gz VCDKTAFVTUHFFH-QFIPXVFZSA-N -1 0 441.487 4.154 1 0 IIAFRM CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCC(F)(F)F)cc2)c1)C(=O)[O-] ZINC000064361618 563152734 /nfs/dbraw/zinc/15/27/34/563152734.db2.gz LINHEVZRURVOMN-OAHLLOKOSA-N -1 0 439.430 4.220 1 0 IIAFRM Cn1c(=O)cc2[n-]n(-c3ccccc3Cl)c(=O)c2c1COCc1ccccc1Cl ZINC000064447719 563153337 /nfs/dbraw/zinc/15/33/37/563153337.db2.gz TZPRBPWSPHMJIH-UHFFFAOYSA-N -1 0 430.291 4.041 1 0 IIAFRM O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@@H]3C2=O)cc1 ZINC000095582676 563187998 /nfs/dbraw/zinc/18/79/98/563187998.db2.gz FWEQFXQLNOGMMH-PWRODBHTSA-N -1 0 448.862 4.089 1 0 IIAFRM CCCCC/C=C/C/C=C/C=C/C=C\[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000085996715 519916836 /nfs/dbraw/zinc/91/68/36/519916836.db2.gz OTZRAYGBFWZKMX-GLLNMEDISA-N -1 0 439.618 4.311 1 0 in-vitro IIAFRM CN(CCOc1ccc(C[C@@H](Nc2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000001540434 562922647 /nfs/dbraw/zinc/92/26/47/562922647.db2.gz AKDUGIFXMOTLLI-JOCHJYFZSA-N -1 0 431.492 4.451 1 0 IIAFRM O=C([O-])CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 ZINC000013447375 562986991 /nfs/dbraw/zinc/98/69/91/562986991.db2.gz GQTLZKYIRBHVJK-ZDCBYCKXSA-N -1 0 446.975 4.026 1 0 IIAFRM COc1ccc(N2C(=O)CN(Cc3c(C(=O)[O-])[nH]c4cc(Cl)cc(Cl)c43)C2=O)cc1 ZINC000013492841 562990701 /nfs/dbraw/zinc/99/07/01/562990701.db2.gz NSDVBOJVYLPCFD-UHFFFAOYSA-N -1 0 448.262 4.150 1 0 IIAFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1 ZINC000013589838 562996479 /nfs/dbraw/zinc/99/64/79/562996479.db2.gz IAJYGGOZTIKTRG-HXUWFJFHSA-N -1 0 428.444 4.111 1 0 IIAFRM Cc1c(CC(N)=O)c2c(cccc2OCC(=O)[O-])n1Cc1ccccc1-c1ccccc1 ZINC000013605123 562997125 /nfs/dbraw/zinc/99/71/25/562997125.db2.gz JWYKXMWKTRAUDI-UHFFFAOYSA-N -1 0 428.488 4.156 1 0 IIAFRM CCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nnn[n-]4)oc23)cc1 ZINC000013725150 563001347 /nfs/dbraw/zinc/00/13/47/563001347.db2.gz JRMPZUJDLLDLKO-UHFFFAOYSA-N -1 0 433.468 4.185 1 0 IIAFRM O=C([O-])COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)cc2=O)c1 ZINC000013727545 563001553 /nfs/dbraw/zinc/00/15/53/563001553.db2.gz PKCRGGXGBNRQMW-UHFFFAOYSA-N -1 0 426.472 4.283 1 0 IIAFRM CCCn1nc(C2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013760997 563005007 /nfs/dbraw/zinc/00/50/07/563005007.db2.gz ZHPBUKZFPNASJH-UHFFFAOYSA-N -1 0 428.496 4.307 1 0 IIAFRM O=C([O-])[C@H](Cc1ccc(OC(=O)Nc2ccccc2)cc1)NC(=O)c1ccccc1Cl ZINC000013818765 563009731 /nfs/dbraw/zinc/00/97/31/563009731.db2.gz JVHUIQRCPAFJFS-FQEVSTJZSA-N -1 0 438.867 4.377 1 0 IIAFRM COc1ccc2c(C(=O)N(C)CC(=O)[O-])cc(Cc3ccccc3)cc2c1Br ZINC000013823595 563010373 /nfs/dbraw/zinc/01/03/73/563010373.db2.gz HOFKHHIMADSDSI-UHFFFAOYSA-N -1 0 442.309 4.358 1 0 IIAFRM CCCCCc1ncc(C(=O)[O-])c(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1 ZINC000013832789 563011497 /nfs/dbraw/zinc/01/14/97/563011497.db2.gz NTGOOMWPAWMCID-UHFFFAOYSA-N -1 0 443.511 4.367 1 0 IIAFRM CC[C@@H](C)[C@@H]1CCCc2c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])n(-c3ccc(F)cc3)nc21 ZINC000013833988 563011920 /nfs/dbraw/zinc/01/19/20/563011920.db2.gz DAFUDGKDVLOKKI-NLTCVUAPSA-N -1 0 430.520 4.077 1 0 IIAFRM CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000026176757 563029586 /nfs/dbraw/zinc/02/95/86/563029586.db2.gz JUXSZAJWYBJDNS-LEWJYISDSA-N -1 0 440.515 4.321 1 0 IIAFRM CCCCc1ncc(C[NH2+][C@@H](C(=O)[O-])[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000026474006 563032144 /nfs/dbraw/zinc/03/21/44/563032144.db2.gz SLWXEESQCGWLNC-HOYKHHGWSA-N -1 0 449.551 4.319 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026985366 563038576 /nfs/dbraw/zinc/03/85/76/563038576.db2.gz MOCXCBDWCDVKND-CNVGKLCUSA-N -1 0 446.584 4.100 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026989809 563038722 /nfs/dbraw/zinc/03/87/22/563038722.db2.gz FKWUTGMTXJQTHC-MRBPUIEYSA-N -1 0 444.568 4.309 1 0 IIAFRM CSCC[C@H](NC(=O)c1ccc(CCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027765803 563047092 /nfs/dbraw/zinc/04/70/92/563047092.db2.gz VUSLWIIXXJGJJI-QFIPXVFZSA-N -1 0 437.565 4.106 1 0 IIAFRM CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccc2ncccc2c1 ZINC000027854988 563047386 /nfs/dbraw/zinc/04/73/86/563047386.db2.gz ATXZFKJGCDBQES-JOCHJYFZSA-N -1 0 441.572 4.407 1 0 IIAFRM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000028571937 563059361 /nfs/dbraw/zinc/05/93/61/563059361.db2.gz BVXYQBNGCHAKSP-UHFFFAOYSA-N -1 0 447.784 4.477 1 0 IIAFRM C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(C[P@@](=O)([O-])O)cc2)C1=O ZINC000028820327 563065213 /nfs/dbraw/zinc/06/52/13/563065213.db2.gz UYKVQHHCQJFSCS-KRWDZBQOSA-N -1 0 434.432 4.137 1 0 IIAFRM CCCc1nc2c(nccc2C)n1Cc1ccc(O[C@@H](c2nnn[n-]2)c2ccccc2)cc1 ZINC000029333015 563078195 /nfs/dbraw/zinc/07/81/95/563078195.db2.gz RXTYRHGXOZLOIG-HSZRJFAPSA-N -1 0 439.523 4.422 1 0 IIAFRM CC(C)(CC(=O)[O-])Cc1nc2cc(Cl)ccc2n1Cc1ccc(S(C)(=O)=O)cc1 ZINC000034412302 563086297 /nfs/dbraw/zinc/08/62/97/563086297.db2.gz BCEPEEWOCMSYSV-UHFFFAOYSA-N -1 0 434.945 4.185 1 0 IIAFRM COc1cccc(-c2c([O-])c3c(I)cc(Cl)cc3[nH]c2=O)c1 ZINC000043072915 563118167 /nfs/dbraw/zinc/11/81/67/563118167.db2.gz UENDXMXYWWPWRF-UHFFFAOYSA-N -1 0 427.625 4.167 1 0 IIAFRM CCC[C@@H](Nc1ccc(-n2cc(C3CC3)cn2)nc1)c1ccc(C(=O)NCCC(=O)[O-])cc1 ZINC000096170577 563195618 /nfs/dbraw/zinc/19/56/18/563195618.db2.gz IFNFTVDAMAIFRB-JOCHJYFZSA-N -1 0 447.539 4.303 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)s1 ZINC000001492467 562922317 /nfs/dbraw/zinc/92/23/17/562922317.db2.gz KVKCZUHLEJGMPF-WMZOPIPTSA-N -1 0 428.535 4.272 1 0 IIAFRM C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000001549936 562922853 /nfs/dbraw/zinc/92/28/53/562922853.db2.gz MUCYCKMGKNAYHI-VGOFRKELSA-N -1 0 433.529 4.428 1 0 IIAFRM COc1cc([C@@H](c2cccc3ccccc32)N2C(=O)CC[C@H]2C(=O)[O-])cc(OC)c1OC ZINC000001654625 562923945 /nfs/dbraw/zinc/92/39/45/562923945.db2.gz AMDKQPGEPSRORG-CVDCTZTESA-N -1 0 435.476 4.031 1 0 IIAFRM CCc1c(COc2ccc(C(=O)CC(C)(C)Cc3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000002013005 562925617 /nfs/dbraw/zinc/92/56/17/562925617.db2.gz KERGPDLLWIIXEI-UHFFFAOYSA-N -1 0 436.512 4.091 1 0 IIAFRM COc1cc(Nc2nc(NCCCC(=O)[O-])nc(-c3ccccc3)n2)ccc1-c1cnco1 ZINC000013445148 562986849 /nfs/dbraw/zinc/98/68/49/562986849.db2.gz FVRDJJZTNPIGMC-UHFFFAOYSA-N -1 0 446.467 4.223 1 0 IIAFRM O=C([O-])c1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1 ZINC000013452778 562987508 /nfs/dbraw/zinc/98/75/08/562987508.db2.gz CRZGCEYTNMJWPK-UHFFFAOYSA-N -1 0 437.459 4.214 1 0 IIAFRM CN1C([O-])=C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O ZINC000013605521 562997285 /nfs/dbraw/zinc/99/72/85/562997285.db2.gz MVNQQZTYQNXAOZ-UHFFFAOYSA-N -1 0 433.700 4.146 1 0 IIAFRM CN1C([O-])=C(C(=O)Nc2ccccc2Cl)c2cc(Cl)c(Cl)cc2S1(=O)=O ZINC000013605547 562997298 /nfs/dbraw/zinc/99/72/98/562997298.db2.gz PBLKJABZHVUYNK-UHFFFAOYSA-N -1 0 433.700 4.146 1 0 IIAFRM Cc1noc([N-]S(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CNC=O)c1C ZINC000013782451 563006859 /nfs/dbraw/zinc/00/68/59/563006859.db2.gz LVWMKLZIULEXNL-UHFFFAOYSA-N -1 0 441.553 4.204 1 0 IIAFRM CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)[O-] ZINC000013976329 563014125 /nfs/dbraw/zinc/01/41/25/563014125.db2.gz IVWATVUHMOYDJK-LLVKDONJSA-N -1 0 436.942 4.206 1 0 IIAFRM COc1ccc(-c2cc(CC3(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC3)on2)c(OC)c1 ZINC000015924798 563018394 /nfs/dbraw/zinc/01/83/94/563018394.db2.gz QYHQWCRXDKPPJG-UHFFFAOYSA-N -1 0 446.500 4.003 3 0 IIAFRM C[C@H](NC(=O)[C@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@H](C)c1ccccc1)C(=O)[O-] ZINC000026022232 563028649 /nfs/dbraw/zinc/02/86/49/563028649.db2.gz VEULSNXBSOEGHO-UOJSSHCNSA-N -1 0 443.609 4.472 1 0 IIAFRM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c(C=O)c(C=O)cc([O-])c4C[C@@H]32)C1(C)C ZINC000026175135 563029425 /nfs/dbraw/zinc/02/94/25/563029425.db2.gz VLZYABSANJBETG-KOSDUOMESA-N -1 0 428.525 4.495 1 0 IIAFRM Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000026579539 563034111 /nfs/dbraw/zinc/03/41/11/563034111.db2.gz APWPVUKRIZNNBC-ROUUACIJSA-N -1 0 430.526 4.037 1 0 IIAFRM CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026987629 563038699 /nfs/dbraw/zinc/03/86/99/563038699.db2.gz FKWUTGMTXJQTHC-AOXVXJSJSA-N -1 0 444.568 4.309 1 0 IIAFRM CCC[C@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026990386 563038710 /nfs/dbraw/zinc/03/87/10/563038710.db2.gz GEADEWLQJFNDLL-BHONPQFLSA-N -1 0 430.585 4.437 1 0 IIAFRM CCC[C@@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-])c1ccccc1 ZINC000026990380 563038731 /nfs/dbraw/zinc/03/87/31/563038731.db2.gz GEADEWLQJFNDLL-JFOAZGANSA-N -1 0 430.585 4.437 1 0 IIAFRM O=C([O-])[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 ZINC000027189403 563040321 /nfs/dbraw/zinc/04/03/21/563040321.db2.gz CCEDGPLTQRLYHE-SJTCKAEWSA-N -1 0 436.511 4.435 1 0 IIAFRM COc1ccc(Cc2nccn2Cc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1 ZINC000028759934 563063597 /nfs/dbraw/zinc/06/35/97/563063597.db2.gz MXHWGGVFTAYENC-UHFFFAOYSA-N -1 0 441.487 4.481 1 0 IIAFRM CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)[O-] ZINC000029053224 563073199 /nfs/dbraw/zinc/07/31/99/563073199.db2.gz CEIPVEDFIAIWGF-CYBMUJFWSA-N -1 0 435.904 4.390 1 0 IIAFRM O=C([O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000029248216 563077256 /nfs/dbraw/zinc/07/72/56/563077256.db2.gz CTGVDIGFCHCCJU-QFIPXVFZSA-N -1 0 436.529 4.415 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000029322873 563077898 /nfs/dbraw/zinc/07/78/98/563077898.db2.gz VZKDIVGPYJLGNB-QFIPXVFZSA-N -1 0 432.476 4.423 1 0 IIAFRM COc1cc(CCC[C@@H]2OC(=O)[N-]C2=O)ccc1OCc1nc(-c2ccccc2)oc1C ZINC000029322732 563077916 /nfs/dbraw/zinc/07/79/16/563077916.db2.gz FYRJWULFVQRDFK-FQEVSTJZSA-N -1 0 436.464 4.195 1 0 IIAFRM Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029546548 563081754 /nfs/dbraw/zinc/08/17/54/563081754.db2.gz SPGJNGNHWZEOTP-HXUWFJFHSA-N -1 0 436.489 4.065 1 0 IIAFRM Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1 ZINC000034717788 563086979 /nfs/dbraw/zinc/08/69/79/563086979.db2.gz LZXNJBFDMZQYBM-QHCPKHFHSA-N -1 0 442.899 4.496 1 0 IIAFRM O=c1oc2ccccc2c([O-])c1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccnc2)C1 ZINC000049088189 563138099 /nfs/dbraw/zinc/13/80/99/563138099.db2.gz FKSLOCAYIOEYFY-IBGZPJMESA-N -1 0 442.500 4.442 1 0 IIAFRM CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)[O-])c1 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HWDJFFTUDUJLEP-UHFFFAOYSA-N -1 0 429.295 4.049 1 0 IIAFRM O=C([O-])CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 ZINC000013447339 562987027 /nfs/dbraw/zinc/98/70/27/562987027.db2.gz GQTLZKYIRBHVJK-XOQVKLMPSA-N -1 0 446.975 4.026 1 0 IIAFRM CCCCc1nc(Cl)c(CO)n1Cc1cccc(C(=O)c2ccccc2C(=O)[O-])c1 ZINC000013493330 562990808 /nfs/dbraw/zinc/99/08/08/562990808.db2.gz CDJXIMXPYRHAOJ-UHFFFAOYSA-N -1 0 426.900 4.349 1 0 IIAFRM CN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)CC1 ZINC000013611169 562997729 /nfs/dbraw/zinc/99/77/29/562997729.db2.gz CHWGNVULYGZQTE-UHFFFAOYSA-N -1 0 431.492 4.181 1 0 IIAFRM O=C([O-])[C@H](Cc1ccc(OC(=O)NC2CCCCC2)cc1)NC(=O)c1ccccc1Cl ZINC000013818767 563009722 /nfs/dbraw/zinc/00/97/22/563009722.db2.gz TYGFNSSTUPFGIG-FQEVSTJZSA-N -1 0 444.915 4.187 1 0 IIAFRM CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ccc(C(=O)[O-])cn1 ZINC000013832871 563011635 /nfs/dbraw/zinc/01/16/35/563011635.db2.gz ARJAPKUKPNZUTJ-UHFFFAOYSA-N -1 0 428.496 4.434 1 0 IIAFRM COc1ccc(C2=NN(CCCCCCCC(=O)[O-])C(=O)[C@H]3CCCC[C@H]23)cc1OC ZINC000026566968 563033152 /nfs/dbraw/zinc/03/31/52/563033152.db2.gz KPYILSHDSUADBY-OALUTQOASA-N -1 0 430.545 4.482 1 0 IIAFRM COc1ccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)c(C)o2)cc1 ZINC000026579002 563034105 /nfs/dbraw/zinc/03/41/05/563034105.db2.gz BBTIMYLHKJPYBQ-FQEVSTJZSA-N -1 0 438.505 4.174 1 0 IIAFRM [NH3+][C@H](CC1CCCCC1)[P@](=O)([O-])C/C(=C\c1ccc(Br)cc1)C(=O)[O-] ZINC000027102223 563039680 /nfs/dbraw/zinc/03/96/80/563039680.db2.gz UUKCZAOMOHMMFV-OBHPCNEJSA-N -1 0 430.279 4.443 1 0 IIAFRM FC(F)(F)c1cc(COC[C@@H](NCc2nn[n-]n2)c2ccccc2)cc(C(F)(F)F)c1 ZINC000027642960 563045071 /nfs/dbraw/zinc/04/50/71/563045071.db2.gz XIKNVPWEBHTZJN-MRXNPFEDSA-N -1 0 445.367 4.285 1 0 IIAFRM CC(C)(Oc1ccccc1O)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027760921 563046937 /nfs/dbraw/zinc/04/69/37/563046937.db2.gz KIDJMYVMUSQSMP-LPYYDSJASA-N -1 0 427.497 4.486 1 0 IIAFRM c1ccc2nc(COc3ccc(OCc4ccccc4OCc4nnn[n-]4)cc3)ccc2c1 ZINC000028219474 563051744 /nfs/dbraw/zinc/05/17/44/563051744.db2.gz MIYCVNSXYWJAQH-UHFFFAOYSA-N -1 0 439.475 4.485 1 0 IIAFRM C[C@@H](Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2)C(=O)[O-] ZINC000028334476 563052688 /nfs/dbraw/zinc/05/26/88/563052688.db2.gz RGSLNAYUQSJEGN-AWEZNQCLSA-N -1 0 430.501 4.181 1 0 IIAFRM O=C([O-])CCn1c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2c2c1CCCC2 ZINC000028343981 563052942 /nfs/dbraw/zinc/05/29/42/563052942.db2.gz MTCGMIAUIWBKOZ-UHFFFAOYSA-N -1 0 434.464 4.074 1 0 IIAFRM Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@@H]2OC(=O)[N-]C2=O)cc1 ZINC000029324738 563078000 /nfs/dbraw/zinc/07/80/00/563078000.db2.gz NFYWHVRQJLTAFE-YADHBBJMSA-N -1 0 434.492 4.274 1 0 IIAFRM CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000038908227 563098530 /nfs/dbraw/zinc/09/85/30/563098530.db2.gz QVTDJHZRSXBPHR-AEPQEUHLSA-N -1 0 444.568 4.187 1 0 IIAFRM O=C([O-])c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000043071546 563118086 /nfs/dbraw/zinc/11/80/86/563118086.db2.gz VAGVIWKTWXOXPO-UHFFFAOYSA-N -1 0 426.354 4.366 1 0 IIAFRM CC(C)[C@@H]([NH2+]CCc1nc(C(=O)[O-])cc2c3ccccc3n(Cc3ccccc3)c21)C(=O)[O-] ZINC000045303083 563129690 /nfs/dbraw/zinc/12/96/90/563129690.db2.gz PDPGRUMLFVUJNW-HSZRJFAPSA-N -1 0 445.519 4.177 1 0 IIAFRM CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3cccc(C(=O)c4ccccc4)c3n2)cc1 ZINC000064415721 563152895 /nfs/dbraw/zinc/15/28/95/563152895.db2.gz NMIJKSWDGCIHBF-UHFFFAOYSA-N -1 0 431.469 4.235 1 0 IIAFRM Cc1cccc2c1c(Cc1nn([C@@H](C(=O)[O-])c3ccccc3)c(=O)c3ccccc13)cn2C ZINC000068198722 563161131 /nfs/dbraw/zinc/16/11/31/563161131.db2.gz UAYYAAIBVQDTIU-RUZDIDTESA-N -1 0 437.499 4.461 1 0 IIAFRM O=C([O-])Cn1c2ccccc2c2c1C(=S)N(Cc1ccc(Br)cc1)CC2 ZINC000073198542 563170086 /nfs/dbraw/zinc/17/00/86/563170086.db2.gz NCOJBOIGJDFUFH-UHFFFAOYSA-N -1 0 429.339 4.222 1 0 IIAFRM CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000095557008 563181591 /nfs/dbraw/zinc/18/15/91/563181591.db2.gz LSBGQFMOAOUMFB-IHSMYKGESA-N -1 0 429.557 4.104 1 0 IIAFRM