smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(Cn2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])ccc1OC ZINC000073660456 520740596 /nfs/dbraw/zinc/74/05/96/520740596.db2.gz RIHPRUIPRQFMPR-UHFFFAOYSA-N -1 0 448.928 4.072 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000021651784 524562318 /nfs/dbraw/zinc/56/23/18/524562318.db2.gz UKKPWDXQOFLFIC-SFHVURJKSA-N -1 0 430.508 4.056 10 0 IIAERM Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1Cl ZINC000073704278 525330063 /nfs/dbraw/zinc/33/00/63/525330063.db2.gz POGYNWFGVFZAES-UHFFFAOYSA-N -1 0 438.915 4.204 10 0 IIAERM Cc1c(Cl)cccc1Nc1nc2c(c(OCC(=O)[O-])n1)CN(Cc1ccccc1)CC2 ZINC000073704182 525781387 /nfs/dbraw/zinc/78/13/87/525781387.db2.gz FSSSXFXFBZEVDG-UHFFFAOYSA-N -1 0 438.915 4.204 10 0 IIAERM CCc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732384 568790423 /nfs/dbraw/zinc/79/04/23/568790423.db2.gz TXJZZZXBDORJMD-LBPRGKRZSA-N -1 0 437.359 4.110 10 0 IIAERM COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000020247844 523380341 /nfs/dbraw/zinc/38/03/41/523380341.db2.gz VWGGXRCYUSJYDN-GXSAIBHDSA-N -1 0 442.471 4.203 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(Br)c3)n2)c1 ZINC000073703093 525709304 /nfs/dbraw/zinc/70/93/04/525709304.db2.gz MWKGPYANYGYXIX-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM O=C([O-])COc1nc(Nc2ccc(F)c(Cl)c2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073703321 527619869 /nfs/dbraw/zinc/61/98/69/527619869.db2.gz AAKOTXHOCWQONV-UHFFFAOYSA-N -1 0 442.878 4.034 10 0 IIAERM O=C([O-])[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(O)c(F)c1 ZINC000725240819 557131029 /nfs/dbraw/zinc/13/10/29/557131029.db2.gz GLOIEPZDBFADBM-MRXNPFEDSA-N -1 0 435.451 4.313 10 0 IIAERM CC(C)(C)OC(=O)NC1(C(=O)[O-])CCC2(CCN(C(=O)OCc3ccccc3)CC2)CC1 ZINC000584880288 557185470 /nfs/dbraw/zinc/18/54/70/557185470.db2.gz LTVIDFXRPWNQMV-UHFFFAOYSA-N -1 0 446.544 4.328 10 0 IIAERM C[C@@H]1C[C@@]2(C[C@H](C)O1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381081 568885871 /nfs/dbraw/zinc/88/58/71/568885871.db2.gz XMHBRUVCLONIKV-LYDGHKMESA-N -1 0 437.492 4.005 10 0 IIAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)cc1 ZINC000169793822 569108211 /nfs/dbraw/zinc/10/82/11/569108211.db2.gz UUIGEKLVJZYWEH-IBGZPJMESA-N -1 0 444.535 4.364 10 0 IIAERM CCCC(=O)NCc1nc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)oc1C ZINC000012246637 519874902 /nfs/dbraw/zinc/87/49/02/519874902.db2.gz RQEMLUUASLFOAG-UHFFFAOYSA-N -1 0 431.489 4.006 10 0 IIAERM CCOc1ccc(CCNc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1OCC ZINC000073707532 520956196 /nfs/dbraw/zinc/95/61/96/520956196.db2.gz PCQOXYUFDSVIHM-UHFFFAOYSA-N -1 0 437.496 4.059 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3F)n2)c1 ZINC000073703531 525707492 /nfs/dbraw/zinc/70/74/92/525707492.db2.gz DBITUUABYJMEQO-UHFFFAOYSA-N -1 0 448.248 4.261 10 0 IIAERM O=C([O-])c1cc(-c2cc(Br)ccn2)nc(-c2cc(Br)ccn2)c1 ZINC000238809064 526341664 /nfs/dbraw/zinc/34/16/64/526341664.db2.gz IHCAVFKKVVFFBI-UHFFFAOYSA-N -1 0 435.075 4.429 10 0 IIAERM Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1ccccc1Cl ZINC000013134970 556482960 /nfs/dbraw/zinc/48/29/60/556482960.db2.gz MCDZESPOSOGCJI-UHFFFAOYSA-N -1 0 449.894 4.098 10 0 IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cccc(Cl)c3)c21 ZINC000009673097 557031616 /nfs/dbraw/zinc/03/16/16/557031616.db2.gz BDHUSTIFLMNOAU-UHFFFAOYSA-N -1 0 443.750 4.202 10 0 IIAERM O=C([O-])[C@@H](Cn1ccc2cccnc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000253182518 568615214 /nfs/dbraw/zinc/61/52/14/568615214.db2.gz IPVHMTCQKVLQRA-JOCHJYFZSA-N -1 0 427.460 4.028 10 0 IIAERM CN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000064978529 569077970 /nfs/dbraw/zinc/07/79/70/569077970.db2.gz QHWRNTDBTZPJSK-UHFFFAOYSA-N -1 0 440.297 4.431 10 0 IIAERM O=C([O-])c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000009560566 132321318 /nfs/dbraw/zinc/32/13/18/132321318.db2.gz LCAXOMIZMQVUMW-UHFFFAOYSA-N -1 0 432.307 4.064 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Br)n2)cc1 ZINC000073704658 523114057 /nfs/dbraw/zinc/11/40/57/523114057.db2.gz MSWMFKTUYAVTDD-UHFFFAOYSA-N -1 0 444.285 4.430 10 0 IIAERM O=C([O-])COc1nc(Nc2cccc3c2CCCC3)nc2c1CN(Cc1ccccc1)CC2 ZINC000073698033 527620418 /nfs/dbraw/zinc/62/04/18/527620418.db2.gz KSRBEPFIOAGNFR-UHFFFAOYSA-N -1 0 444.535 4.121 10 0 IIAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)c1ccc(Cl)cc1 ZINC000725241032 557132696 /nfs/dbraw/zinc/13/26/96/557132696.db2.gz SIRSGIZFDZPFSU-FCHUYYIVSA-N -1 0 437.879 4.365 10 0 IIAERM C[C@@H]1C[C@]2(C[C@H](C)O1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381082 568885909 /nfs/dbraw/zinc/88/59/09/568885909.db2.gz XMHBRUVCLONIKV-SXFKCSSVSA-N -1 0 437.492 4.005 10 0 IIAERM CC[C@H]1CC[C@H](c2n[nH]nc2C(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685956139 569586901 /nfs/dbraw/zinc/58/69/01/569586901.db2.gz YIMYAMPPHWQASE-VBKZILBWSA-N -1 0 432.480 4.368 10 0 IIAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c[nH]1 ZINC000616573760 569587211 /nfs/dbraw/zinc/58/72/11/569587211.db2.gz HJTAXZQOQFVPIC-LJQANCHMSA-N -1 0 441.281 4.442 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)c(C)c3)n2)cc1 ZINC000073704569 523113791 /nfs/dbraw/zinc/11/37/91/523113791.db2.gz ICDABQSEUWDAJF-UHFFFAOYSA-N -1 0 444.285 4.430 10 0 IIAERM Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)c(Cl)c1 ZINC000073704446 525328821 /nfs/dbraw/zinc/32/88/21/525328821.db2.gz PKESRVZBUBWZEZ-UHFFFAOYSA-N -1 0 438.915 4.204 10 0 IIAERM CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000064978786 569077952 /nfs/dbraw/zinc/07/79/52/569077952.db2.gz ZAFRTECNKRIMLR-UHFFFAOYSA-N -1 0 441.528 4.262 10 0 IIAERM COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC ZINC000095748991 569177982 /nfs/dbraw/zinc/17/79/82/569177982.db2.gz XRJWKMPCKUFVAV-QHCPKHFHSA-N -1 0 433.460 4.368 10 0 IIAERM O=C([O-])CCn1c(=O)c2sccc2nc1SCc1ccc(OC(F)(F)F)cc1 ZINC000073661659 527603309 /nfs/dbraw/zinc/60/33/09/527603309.db2.gz YSBSDXXDZAEKOX-UHFFFAOYSA-N -1 0 430.429 4.124 10 0 IIAERM O=C([O-])C1(Br)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241124 557133636 /nfs/dbraw/zinc/13/36/36/557133636.db2.gz YGZREOUEPYDRAT-UHFFFAOYSA-N -1 0 430.298 4.250 10 0 IIAERM CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000033447098 557398663 /nfs/dbraw/zinc/39/86/63/557398663.db2.gz YVEXZWIEXXRZRO-XBTXGSBDSA-N -1 0 449.868 4.286 10 0 IIAERM CCc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732459 568790293 /nfs/dbraw/zinc/79/02/93/568790293.db2.gz MOLVTPZPQSAXHK-LBPRGKRZSA-N -1 0 437.359 4.110 10 0 IIAERM CCc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732457 568790343 /nfs/dbraw/zinc/79/03/43/568790343.db2.gz MOLVTPZPQSAXHK-GFCCVEGCSA-N -1 0 437.359 4.110 10 0 IIAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)C[C@H]1C ZINC000004759220 568791379 /nfs/dbraw/zinc/79/13/79/568791379.db2.gz NLJHCUULPIVNDQ-SNVBAGLBSA-N -1 0 443.750 4.201 10 0 IIAERM CN(C)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000044320326 569588091 /nfs/dbraw/zinc/58/80/91/569588091.db2.gz TWNGBHYOIMBXEN-DEOSSOPVSA-N -1 0 430.504 4.287 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(NCc3ccccc3C(F)(F)F)n2)c1 ZINC000073708894 525707841 /nfs/dbraw/zinc/70/78/41/525707841.db2.gz FALNBLFQTQOKDH-UHFFFAOYSA-N -1 0 433.386 4.247 10 0 IIAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035511038 526227912 /nfs/dbraw/zinc/22/79/12/526227912.db2.gz KQHIOXBNDNLRKR-UHFFFAOYSA-N -1 0 444.535 4.284 10 0 IIAERM C[C@H](Oc1ccc(Oc2ccc3ccc(I)cc3n2)cc1)C(=O)[O-] ZINC000026838810 563037409 /nfs/dbraw/zinc/03/74/09/563037409.db2.gz YRYQEWQZROWEET-NSHDSACASA-N -1 0 435.217 4.484 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000064978667 569077934 /nfs/dbraw/zinc/07/79/34/569077934.db2.gz HFSLIJFVHJBEAA-INIZCTEOSA-N -1 0 436.537 4.117 10 0 IIAERM COc1ccc(C(=O)Nc2cnc(N3CC=C(c4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978701 569077979 /nfs/dbraw/zinc/07/79/79/569077979.db2.gz ALKUPWCFIOFGIA-UHFFFAOYSA-N -1 0 429.476 4.334 10 0 IIAERM CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000016915906 520627683 /nfs/dbraw/zinc/62/76/83/520627683.db2.gz BPJNXTQWSDACBJ-YBFXNURJSA-N -1 0 427.478 4.094 10 0 IIAERM CCCN(C)c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2Cc1ccc(Br)cc1 ZINC000057343992 521515802 /nfs/dbraw/zinc/51/58/02/521515802.db2.gz CRTIKDWGBWGWNA-UHFFFAOYSA-N -1 0 447.304 4.496 10 0 IIAERM COc1cc(OC)c(Nc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)cc1Cl ZINC000073704933 522813913 /nfs/dbraw/zinc/81/39/13/522813913.db2.gz UJGKBBQLRUJMBG-UHFFFAOYSA-N -1 0 429.860 4.330 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3)n2)cc1 ZINC000073703163 523113614 /nfs/dbraw/zinc/11/36/14/523113614.db2.gz VFJUOVPOQXGYQU-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(Br)c3)n2)cc1 ZINC000073703096 523116003 /nfs/dbraw/zinc/11/60/03/523116003.db2.gz LZPBJDNSDKSCKJ-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM COc1ccc([C@@H](C)n2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])cc1OC ZINC000073660354 525170263 /nfs/dbraw/zinc/17/02/63/525170263.db2.gz HRUFVLOVNSLLBO-GFCCVEGCSA-N -1 0 448.928 4.243 10 0 IIAERM O=C([O-])c1cn(Cc2cccc(Br)c2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057343983 526402218 /nfs/dbraw/zinc/40/22/18/526402218.db2.gz TWBIKANATQUZDX-UHFFFAOYSA-N -1 0 445.288 4.250 10 0 IIAERM O=C([O-])[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1c1ccc(O)cc1 ZINC000725240804 557130815 /nfs/dbraw/zinc/13/08/15/557130815.db2.gz FUCJXXSZIDTPRA-PKTZIBPZSA-N -1 0 429.472 4.441 10 0 IIAERM COc1ccc(C=C2N[C@@H](c3ccccc3)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000025179396 557199084 /nfs/dbraw/zinc/19/90/84/557199084.db2.gz AHBKUZIHMROGOD-QFXXMJIKSA-N -1 0 430.460 4.078 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000106354697 557528481 /nfs/dbraw/zinc/52/84/81/557528481.db2.gz MPBCKVZFMUSQAD-QGZVFWFLSA-N -1 0 448.498 4.195 10 0 IIAERM Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccccc4C)cc3C(=O)[O-])CC2)c1 ZINC000064978649 569077941 /nfs/dbraw/zinc/07/79/41/569077941.db2.gz AREHWKVNXCJMMO-UHFFFAOYSA-N -1 0 444.535 4.284 10 0 IIAERM COc1ccccc1C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000095749349 569177990 /nfs/dbraw/zinc/17/79/90/569177990.db2.gz KXFQYMQTBPCLJA-SFHVURJKSA-N -1 0 431.488 4.477 10 0 IIAERM Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000009968694 569575898 /nfs/dbraw/zinc/57/58/98/569575898.db2.gz RWHNZXLOGFUBST-UHFFFAOYSA-N -1 0 444.896 4.400 10 0 IIAERM CCOc1ccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])cc1OCC ZINC000073660552 521018257 /nfs/dbraw/zinc/01/82/57/521018257.db2.gz ALXWISISIMUSBA-UHFFFAOYSA-N -1 0 448.928 4.072 10 0 IIAERM CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])c2C(N)=O)cc1 ZINC000036011823 523853126 /nfs/dbraw/zinc/85/31/26/523853126.db2.gz XHHRIAXXTOYINY-JFRXWTBNSA-N -1 0 438.549 4.236 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1 ZINC000073703840 525708898 /nfs/dbraw/zinc/70/88/98/525708898.db2.gz VIYMFGUZSVBOHB-UHFFFAOYSA-N -1 0 435.358 4.258 10 0 IIAERM O=C([O-])c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccc(Br)cc2c1=O ZINC000057344119 526402782 /nfs/dbraw/zinc/40/27/82/526402782.db2.gz BQTOGGUBMDYYPE-UHFFFAOYSA-N -1 0 442.187 4.409 10 0 IIAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)c1ccc(Cl)cc1 ZINC000725241033 557132699 /nfs/dbraw/zinc/13/26/99/557132699.db2.gz SIRSGIZFDZPFSU-FGZHOGPDSA-N -1 0 437.879 4.365 10 0 IIAERM CCc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004732379 568790371 /nfs/dbraw/zinc/79/03/71/568790371.db2.gz TXJZZZXBDORJMD-GFCCVEGCSA-N -1 0 437.359 4.110 10 0 IIAERM C[C@@H]1C[C@@]2(C[C@H](C)O1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381083 568886068 /nfs/dbraw/zinc/88/60/68/568886068.db2.gz XMHBRUVCLONIKV-YESKEZIMSA-N -1 0 437.492 4.005 10 0 IIAERM CN(C)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000044320327 569588100 /nfs/dbraw/zinc/58/81/00/569588100.db2.gz TWNGBHYOIMBXEN-XMMPIXPASA-N -1 0 430.504 4.287 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4C)cc3C(=O)[O-])C[C@@H]2C)c1 ZINC000035511049 524563625 /nfs/dbraw/zinc/56/36/25/524563625.db2.gz SATWQZBTCKXLKN-IBGZPJMESA-N -1 0 444.535 4.364 10 0 IIAERM O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)cnc1N1CCN(c2ccccc2)CC1 ZINC000035511030 526351400 /nfs/dbraw/zinc/35/14/00/526351400.db2.gz QBQGUUVNOHDDLX-UHFFFAOYSA-N -1 0 436.899 4.012 10 0 IIAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(Br)cc1 ZINC000073660601 527622936 /nfs/dbraw/zinc/62/29/36/527622936.db2.gz QBOZSYGEEJJARK-UHFFFAOYSA-N -1 0 439.718 4.037 10 0 IIAERM COc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@H]21 ZINC000253495559 557119558 /nfs/dbraw/zinc/11/95/58/557119558.db2.gz JGKXTMRFQBNSTD-POPBSAKISA-N -1 0 434.901 4.354 10 0 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Cc1cccc(C(=O)Nc2cnc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)c1 ZINC000064978650 569077948 /nfs/dbraw/zinc/07/79/48/569077948.db2.gz OFNBBBAZWUYHHH-UHFFFAOYSA-N -1 0 444.535 4.284 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000021651781 569394274 /nfs/dbraw/zinc/39/42/74/569394274.db2.gz UKKPWDXQOFLFIC-GOSISDBHSA-N -1 0 430.508 4.056 10 0 IIAERM Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)[O-])CC2)c1 ZINC000035511040 524127520 /nfs/dbraw/zinc/12/75/20/524127520.db2.gz QCFWMJLMCCXNEB-UHFFFAOYSA-N -1 0 448.498 4.115 10 0 IIAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(Br)cc3)n2)cc1 ZINC000073708583 525736874 /nfs/dbraw/zinc/73/68/74/525736874.db2.gz MBBCSXVIEQTINO-UHFFFAOYSA-N -1 0 428.286 4.290 10 0 IIAERM O=C([O-])COc1cc(-c2cccnc2)nc(Nc2ccc(OCc3ccccc3)cc2)n1 ZINC000073699949 527616198 /nfs/dbraw/zinc/61/61/98/527616198.db2.gz OPYGXSQPJRXSND-UHFFFAOYSA-N -1 0 428.448 4.325 10 0 IIAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1cccc(Br)c1 ZINC000073660576 527622987 /nfs/dbraw/zinc/62/29/87/527622987.db2.gz DMQKHZPXMAWWKN-UHFFFAOYSA-N -1 0 439.718 4.037 10 0 IIAERM COc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21 ZINC000253495560 557119672 /nfs/dbraw/zinc/11/96/72/557119672.db2.gz JGKXTMRFQBNSTD-WUMDVHNGSA-N -1 0 434.901 4.354 10 0 IIAERM O=C([O-])CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 ZINC000001554851 562923034 /nfs/dbraw/zinc/92/30/34/562923034.db2.gz FJCZHMXAGBYXHJ-QGZVFWFLSA-N -1 0 441.355 4.139 10 0 investigational IIAERM C[C@@H](Oc1ccc(Oc2ccc3ccc(I)cc3n2)cc1)C(=O)[O-] ZINC000026838807 563037421 /nfs/dbraw/zinc/03/74/21/563037421.db2.gz YRYQEWQZROWEET-LLVKDONJSA-N -1 0 435.217 4.484 10 0 IIAERM O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 ZINC000027229416 569582753 /nfs/dbraw/zinc/58/27/53/569582753.db2.gz RUFCPHKILFLFAS-GHRIWEEISA-N -1 0 444.534 4.378 10 0 IIAERM CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2Cc1ccc(Br)cc1 ZINC000057343993 520878223 /nfs/dbraw/zinc/87/82/23/520878223.db2.gz AXHURCFFALKWCH-UHFFFAOYSA-N -1 0 447.304 4.496 10 0 IIAERM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000020215844 526556159 /nfs/dbraw/zinc/55/61/59/526556159.db2.gz AJBANMXUGZZXEG-UHFFFAOYSA-N -1 0 439.415 4.363 10 0 IIAERM O=C([O-])[C@@H](Cn1cnc2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000722978075 556749393 /nfs/dbraw/zinc/74/93/93/556749393.db2.gz MCPWAXBFHBVYTR-JOCHJYFZSA-N -1 0 427.460 4.028 10 0 IIAERM CCOc1cc(CNc2cc(C(=O)[O-])ccc2Cl)ccc1OCC(=O)NC(C)(C)C ZINC000020879364 520731907 /nfs/dbraw/zinc/73/19/07/520731907.db2.gz XLMXRFSOYOVLEW-UHFFFAOYSA-N -1 0 434.920 4.343 10 0 IIAERM COc1cc(OC)c(Nc2nc(OCC(=O)[O-])cc(-c3ccc(C)cc3)n2)cc1Cl ZINC000073704937 522814834 /nfs/dbraw/zinc/81/48/34/522814834.db2.gz WPUAGAVCWUSGKO-UHFFFAOYSA-N -1 0 429.860 4.330 10 0 IIAERM O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCN(c2ccccc2)CC1 ZINC000035511028 526351610 /nfs/dbraw/zinc/35/16/10/526351610.db2.gz VBHAFROMTKGACX-UHFFFAOYSA-N -1 0 436.899 4.012 10 0 IIAERM O=C([O-])c1cn(Cc2cccc(Br)c2)c2ccc(Br)cc2c1=O ZINC000057344095 526402239 /nfs/dbraw/zinc/40/22/39/526402239.db2.gz FEWFPCVWZZNNRP-UHFFFAOYSA-N -1 0 437.087 4.273 10 0 IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3c(C)cccc3C)c21 ZINC000002458909 557225511 /nfs/dbraw/zinc/22/55/11/557225511.db2.gz ZMOWRLDPPZXARV-UHFFFAOYSA-N -1 0 437.359 4.166 10 0 IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cccc(CC)c3)c21 ZINC000004732199 568790410 /nfs/dbraw/zinc/79/04/10/568790410.db2.gz AZGUVAGJDGXIOP-UHFFFAOYSA-N -1 0 437.359 4.111 10 0 IIAERM COc1ccccc1C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000095749350 569177991 /nfs/dbraw/zinc/17/79/91/569177991.db2.gz KXFQYMQTBPCLJA-GOSISDBHSA-N -1 0 431.488 4.477 10 0 IIAERM COc1cccc(C[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000095749351 569178000 /nfs/dbraw/zinc/17/80/00/569178000.db2.gz HMNIRDAFWMQJIV-SFHVURJKSA-N -1 0 431.488 4.477 10 0 IIAERM C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)[O-])c1C(=O)O2 ZINC000031162086 291377682 /nfs/dbraw/zinc/37/76/82/291377682.db2.gz NTOXIMPFEPXTTB-GNXRPPCSSA-N -1 0 440.448 4.438 10 0 biogenic IIAERM Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)[O-])CC2)c1 ZINC000064978648 569077953 /nfs/dbraw/zinc/07/79/53/569077953.db2.gz JPHBWHFIKQBLNF-UHFFFAOYSA-N -1 0 448.498 4.115 10 0 IIAERM O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 ZINC000001543218 562922719 /nfs/dbraw/zinc/92/27/19/562922719.db2.gz UZJAIYJXBYWENR-AREMUKBSSA-N -1 0 447.487 4.345 10 0 investigational IIAERM CCc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000004732287 568790282 /nfs/dbraw/zinc/79/02/82/568790282.db2.gz KQDZISZGRWCKDB-UHFFFAOYSA-N -1 0 449.370 4.111 10 0 IIAERM CCc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000004732376 568790377 /nfs/dbraw/zinc/79/03/77/568790377.db2.gz AWUJJHWPTHJWQR-LBPRGKRZSA-N -1 0 437.359 4.110 10 0 IIAERM Cc1cccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)c1 ZINC000064978666 569077931 /nfs/dbraw/zinc/07/79/31/569077931.db2.gz YRVDPSOZHFYJKI-LJQANCHMSA-N -1 0 444.535 4.364 10 0 IIAERM COc1cccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1 ZINC000095749352 569177962 /nfs/dbraw/zinc/17/79/62/569177962.db2.gz HMNIRDAFWMQJIV-GOSISDBHSA-N -1 0 431.488 4.477 10 0 IIAERM CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2Cc1cccc(Br)c1 ZINC000057343997 520878827 /nfs/dbraw/zinc/87/88/27/520878827.db2.gz IKWRYKIJWZHCMV-UHFFFAOYSA-N -1 0 447.304 4.496 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(Cl)c(OC)cc3OC)n2)cc1 ZINC000073704929 523114218 /nfs/dbraw/zinc/11/42/18/523114218.db2.gz NCWGPCHJKPPHQY-UHFFFAOYSA-N -1 0 445.859 4.030 10 0 IIAERM O=C([O-])c1cn(Cc2ccc(Br)cc2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057343986 526400916 /nfs/dbraw/zinc/40/09/16/526400916.db2.gz AMBQDJSNCONOQS-UHFFFAOYSA-N -1 0 445.288 4.250 10 0 IIAERM CC1(C)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000033706586 557809222 /nfs/dbraw/zinc/80/92/22/557809222.db2.gz FEDYWNJTEUNDMB-SFTDATJTSA-N -1 0 438.524 4.247 10 0 in-vitro IIAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(Cl)c2)C[C@@H]1C ZINC000004759214 568791425 /nfs/dbraw/zinc/79/14/25/568791425.db2.gz NWHQHTHBFLXNGJ-JTQLQIEISA-N -1 0 443.750 4.201 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3Br)n2)cc1 ZINC000073703022 523115720 /nfs/dbraw/zinc/11/57/20/523115720.db2.gz GMYQBTZIPAHDFX-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)c(C)c3)n2)c1 ZINC000073704566 525707129 /nfs/dbraw/zinc/70/71/29/525707129.db2.gz PDGXJJMZVZMJRC-UHFFFAOYSA-N -1 0 444.285 4.430 10 0 IIAERM COc1cc(OC)cc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000040981154 563115639 /nfs/dbraw/zinc/11/56/39/563115639.db2.gz SUXDDOVTCSNXOE-UHFFFAOYSA-N -1 0 431.080 4.187 10 0 IIAERM Cc1cccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)c1 ZINC000169793823 569108207 /nfs/dbraw/zinc/10/82/07/569108207.db2.gz YRVDPSOZHFYJKI-IBGZPJMESA-N -1 0 444.535 4.364 10 0 IIAERM Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)[O-])c2)c1 ZINC000003015271 569435534 /nfs/dbraw/zinc/43/55/34/569435534.db2.gz LQRFVIUZJIGNOJ-UHFFFAOYSA-N -1 0 444.896 4.400 10 0 IIAERM CC(C)c1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073705444 519836291 /nfs/dbraw/zinc/83/62/91/519836291.db2.gz SQHHAZPRPJMGNS-UHFFFAOYSA-N -1 0 446.551 4.234 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3)n2)c1 ZINC000073703158 525707564 /nfs/dbraw/zinc/70/75/64/525707564.db2.gz WCUBWLIZJFUQFZ-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(Cl)c(OC)cc3OC)n2)c1 ZINC000073704926 525708143 /nfs/dbraw/zinc/70/81/43/525708143.db2.gz OYGORGRVKCAKCE-UHFFFAOYSA-N -1 0 445.859 4.030 10 0 IIAERM CCc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459269 557225600 /nfs/dbraw/zinc/22/56/00/557225600.db2.gz WLQXFGYAWGDBFZ-UHFFFAOYSA-N -1 0 449.370 4.111 10 0 aggregator IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c21 ZINC000002928124 557841477 /nfs/dbraw/zinc/84/14/77/557841477.db2.gz YBDDBIILGJLGCT-UHFFFAOYSA-N -1 0 437.359 4.166 10 0 IIAERM O=C([O-])[C@@H]1COC2(CCC3(COC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380938 568885858 /nfs/dbraw/zinc/88/58/58/568885858.db2.gz TYVYHHYMTIXMOO-QFIPXVFZSA-N -1 0 449.503 4.008 10 0 IIAERM O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccco3)SC2=S)c1 ZINC000027229411 569582770 /nfs/dbraw/zinc/58/27/70/569582770.db2.gz LBKIOVMMGNFVOJ-GHRIWEEISA-N -1 0 444.534 4.378 10 0 IIAERM C[C@@H](O)[C@@H](C(=O)[O-])N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240771 557130386 /nfs/dbraw/zinc/13/03/86/557130386.db2.gz BISMRTWGOJDRJT-OSPHWJPCSA-N -1 0 431.488 4.272 10 0 IIAERM O=C([O-])c1noc(-c2cccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1 ZINC000725241053 557133115 /nfs/dbraw/zinc/13/31/15/557133115.db2.gz UIFXNEYAERGXSE-UHFFFAOYSA-N -1 0 441.443 4.474 10 0 IIAERM COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)[O-])cc1OC ZINC000252585686 568919674 /nfs/dbraw/zinc/91/96/74/568919674.db2.gz KICFIKUXMJFLQW-AOHITCTBSA-N -1 0 433.460 4.369 10 0 IIAERM CC(C)(O)[C@H]1Cc2c(=O)c3c(O)cc4c(c3oc2-c2ccc(O)cc2O1)C=CC(C)(C)O4 ZINC000071341662 291379575 /nfs/dbraw/zinc/37/95/75/291379575.db2.gz BKIVBOLDWRIFMA-LJQANCHMSA-N -1 0 436.460 4.130 10 0 biogenic IIAERM CCOc1cc(CNc2ccc(C(=O)[O-])c(Cl)c2)ccc1OCC(=O)NC(C)(C)C ZINC000020879217 520732759 /nfs/dbraw/zinc/73/27/59/520732759.db2.gz YGVANOCQNOIHIW-UHFFFAOYSA-N -1 0 434.920 4.343 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1 ZINC000073703847 523113657 /nfs/dbraw/zinc/11/36/57/523113657.db2.gz BBCBZBNFUWPJNP-UHFFFAOYSA-N -1 0 435.358 4.258 10 0 IIAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(F)c(Cl)c1 ZINC000073660329 527594242 /nfs/dbraw/zinc/59/42/42/527594242.db2.gz APLJYBNTMQSBCZ-UHFFFAOYSA-N -1 0 427.284 4.458 10 0 IIAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)c1ccc(Cl)cc1 ZINC000725241034 557132718 /nfs/dbraw/zinc/13/27/18/557132718.db2.gz SIRSGIZFDZPFSU-VXKWHMMOSA-N -1 0 437.879 4.365 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000230088655 569434292 /nfs/dbraw/zinc/43/42/92/569434292.db2.gz HFSLIJFVHJBEAA-MRXNPFEDSA-N -1 0 436.537 4.117 10 0 IIAERM Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4C)cc3C(=O)[O-])C[C@H]2C)c1 ZINC000230171454 569439863 /nfs/dbraw/zinc/43/98/63/569439863.db2.gz SATWQZBTCKXLKN-LJQANCHMSA-N -1 0 444.535 4.364 10 0 IIAERM O=C([O-])c1ccccc1NC(=O)CCCCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000027229407 569582778 /nfs/dbraw/zinc/58/27/78/569582778.db2.gz CDKRJMMPLWRNCW-GHRIWEEISA-N -1 0 444.534 4.378 10 0 IIAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c[nH]1 ZINC000616573738 569587239 /nfs/dbraw/zinc/58/72/39/569587239.db2.gz HJTAXZQOQFVPIC-IBGZPJMESA-N -1 0 441.281 4.442 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(Br)cc3F)n2)cc1 ZINC000073703535 523114374 /nfs/dbraw/zinc/11/43/74/523114374.db2.gz JAQFNNNIFVRFDG-UHFFFAOYSA-N -1 0 448.248 4.261 10 0 IIAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)c1ccc(Cl)cc1 ZINC000725241035 557132702 /nfs/dbraw/zinc/13/27/02/557132702.db2.gz SIRSGIZFDZPFSU-YADHBBJMSA-N -1 0 437.879 4.365 10 0 IIAERM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000033447096 557398659 /nfs/dbraw/zinc/39/86/59/557398659.db2.gz YVEXZWIEXXRZRO-MQHRVFIMSA-N -1 0 449.868 4.286 10 0 IIAERM CCc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004732374 568790323 /nfs/dbraw/zinc/79/03/23/568790323.db2.gz AWUJJHWPTHJWQR-GFCCVEGCSA-N -1 0 437.359 4.110 10 0 IIAERM 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-] ZINC000004629874 571687038 /nfs/dbraw/zinc/68/70/38/571687038.db2.gz OTZRAYGBFWZKMX-RIOIFWOQSA-N -1 0 439.618 4.311 10 0 endogenous,in-man IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(C)cc3Br)n2)c1 ZINC000073704655 525709355 /nfs/dbraw/zinc/70/93/55/525709355.db2.gz FWQORANSUWALCB-UHFFFAOYSA-N -1 0 444.285 4.430 10 0 IIAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3Br)n2)c1 ZINC000073703019 525709913 /nfs/dbraw/zinc/70/99/13/525709913.db2.gz GJBGCJGHKQKQNW-UHFFFAOYSA-N -1 0 430.258 4.122 10 0 IIAERM O=C([O-])c1cn(Cc2ccc(Br)cc2)c2ccc(Br)cc2c1=O ZINC000057344099 526402400 /nfs/dbraw/zinc/40/24/00/526402400.db2.gz VQNCSBUZIWGVFW-UHFFFAOYSA-N -1 0 437.087 4.273 10 0 IIAERM Cc1nc(-c2csc(S(=O)(=O)[N-]c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)no1 ZINC000021701570 526623871 /nfs/dbraw/zinc/62/38/71/526623871.db2.gz FKFFDBOAJWNOEC-UHFFFAOYSA-N -1 0 437.506 4.451 10 0 IIAERM O=C([O-])COc1nc(Nc2ccc(F)cc2Cl)nc2c1CN(Cc1ccccc1)CC2 ZINC000073703220 527620377 /nfs/dbraw/zinc/62/03/77/527620377.db2.gz MBDUNQSJMMNIFY-UHFFFAOYSA-N -1 0 442.878 4.034 10 0 IIAERM O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(C(F)(F)F)cc1 ZINC000073660608 527623701 /nfs/dbraw/zinc/62/37/01/527623701.db2.gz VOLQBZNCWUYGHQ-UHFFFAOYSA-N -1 0 428.819 4.294 10 0 IIAERM Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1 ZINC000017096703 556660506 /nfs/dbraw/zinc/66/05/06/556660506.db2.gz IZWVEPOIJZGNRI-UHFFFAOYSA-N -1 0 429.929 4.144 10 0 IIAERM O=C([O-])c1ccsc1N1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O ZINC000725241002 557133111 /nfs/dbraw/zinc/13/31/11/557133111.db2.gz QLPTUNIWOHFYBA-FQEVSTJZSA-N -1 0 448.500 4.090 10 0 IIAERM O=C([O-])C1=NOC2(C1)C[C@H]1CC[C@@H](C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725245792 557145889 /nfs/dbraw/zinc/14/58/89/557145889.db2.gz HDHCDQZNONUJTJ-STPAVAKGSA-N -1 0 432.476 4.162 10 0 IIAERM O=C([O-])[C@H](Cn1ccc2cccnc21)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000253182521 568615207 /nfs/dbraw/zinc/61/52/07/568615207.db2.gz IPVHMTCQKVLQRA-QFIPXVFZSA-N -1 0 427.460 4.028 10 0 IIAERM O=C([O-])CN(Cc1ccc2c(c1)OCCO2)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000380892409 568615854 /nfs/dbraw/zinc/61/58/54/568615854.db2.gz ALPXXAGXOBCWAD-UHFFFAOYSA-N -1 0 445.471 4.294 10 0 IIAERM CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)[O-] ZINC000064978974 569078073 /nfs/dbraw/zinc/07/80/73/569078073.db2.gz GQGGEVMVGWIKNK-UHFFFAOYSA-N -1 0 441.919 4.237 10 0 IIAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(NCc3cccc(Br)c3)n2)c1 ZINC000073706762 524108960 /nfs/dbraw/zinc/10/89/60/524108960.db2.gz JJILKQGWMHJFKF-UHFFFAOYSA-N -1 0 428.286 4.290 10 0 IIAERM O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CCN(c2ccccc2)CC1 ZINC000035511035 526351667 /nfs/dbraw/zinc/35/16/67/526351667.db2.gz RJYIPAWBACLJRG-UHFFFAOYSA-N -1 0 436.899 4.012 10 0 IIAERM CCCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c(CC)[n-]n(-c3ccccc3)c2=O)C1=O ZINC000034910343 555922975 /nfs/dbraw/zinc/92/29/75/555922975.db2.gz YOALBZVJCPXZOF-QFIPXVFZSA-N -1 0 440.503 4.129 10 0 IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(CC)cc3)c21 ZINC000002458913 557225620 /nfs/dbraw/zinc/22/56/20/557225620.db2.gz QUWWXZOUQCYJGK-UHFFFAOYSA-N -1 0 437.359 4.111 10 0 IIAERM COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC ZINC000095748990 569177967 /nfs/dbraw/zinc/17/79/67/569177967.db2.gz XRJWKMPCKUFVAV-HSZRJFAPSA-N -1 0 433.460 4.368 10 0 IIAERM O=C([O-])COc1cc(-c2ccncc2)nc(Nc2ccc(OCc3ccccc3)cc2)n1 ZINC000073699954 527616411 /nfs/dbraw/zinc/61/64/11/527616411.db2.gz GYYIHYYTTHSURX-UHFFFAOYSA-N -1 0 428.448 4.325 10 0 IIAERM O=C(Nc1cc(Br)cc(Br)c1[O-])c1ccc2cccc(O)c2n1 ZINC000069593563 556862753 /nfs/dbraw/zinc/86/27/53/556862753.db2.gz CJEYMWARSOLQNT-UHFFFAOYSA-N -1 0 438.075 4.423 10 0 IIAERM COc1cccc2c1N[C@H](C(=O)[O-])[C@@H]1C[C@H](Sc3ccccc3[N+](=O)[O-])[C@H](Cl)[C@@H]21 ZINC000253495558 557119725 /nfs/dbraw/zinc/11/97/25/557119725.db2.gz JGKXTMRFQBNSTD-OORKHVHYSA-N -1 0 434.901 4.354 10 0 IIAERM CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000064978972 569078070 /nfs/dbraw/zinc/07/80/70/569078070.db2.gz MGWAGQVZJYUEQX-UHFFFAOYSA-N -1 0 441.919 4.237 10 0 IIAERM CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-] ZINC000064978983 569078079 /nfs/dbraw/zinc/07/80/79/569078079.db2.gz JBELUXZGMZMELA-UHFFFAOYSA-N -1 0 441.919 4.237 10 0 IIAERM Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1CCC1=CCCCC1 ZINC000009125409 569504634 /nfs/dbraw/zinc/50/46/34/569504634.db2.gz XBWZXRHVBZWOSQ-UHFFFAOYSA-N -1 0 433.508 4.286 10 0 IIAERM CCOc1cc(CNc2ccc(Cl)c(C(=O)[O-])c2)ccc1OCC(=O)NC(C)(C)C ZINC000020879059 520731738 /nfs/dbraw/zinc/73/17/38/520731738.db2.gz PJFFIDDPCUDIBQ-UHFFFAOYSA-N -1 0 434.920 4.343 10 0 IIAERM C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CC=C2c1ccc[n+]([O-])c1 ZINC000077269419 556847015 /nfs/dbraw/zinc/84/70/15/556847015.db2.gz AEEMBGRHVQPUBV-VJLLXTKPSA-N -1 0 445.581 4.464 10 0 world IIAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c21 ZINC000004758051 568791530 /nfs/dbraw/zinc/79/15/30/568791530.db2.gz SLGRKRRLDVUEBD-UHFFFAOYSA-N -1 0 443.750 4.202 10 0 IIAERM C[C@@H]1C[C@]2(C[C@H](C)O1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669381080 568885881 /nfs/dbraw/zinc/88/58/81/568885881.db2.gz XMHBRUVCLONIKV-LTHMYIFWSA-N -1 0 437.492 4.005 10 0 IIAERM CC[C@H]1CC[C@@H](c2n[nH]nc2C(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685956141 569586903 /nfs/dbraw/zinc/58/69/03/569586903.db2.gz YIMYAMPPHWQASE-XOBRGWDASA-N -1 0 432.480 4.368 10 0 IIAERM O=C([O-])[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccc(O)c(F)c1 ZINC000725240818 557131035 /nfs/dbraw/zinc/13/10/35/557131035.db2.gz GLOIEPZDBFADBM-INIZCTEOSA-N -1 0 435.451 4.313 10 0 IIAERM O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2[O-])CCN1 ZINC000036473344 563095422 /nfs/dbraw/zinc/09/54/22/563095422.db2.gz JGORQZKQHPVGIP-UHFFFAOYSA-N -1 0 441.119 4.314 10 0 IIAERM O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCN(c2ccccc2Cl)CC1 ZINC000064978479 569077855 /nfs/dbraw/zinc/07/78/55/569077855.db2.gz YYLTXIZBKDLJGC-UHFFFAOYSA-N -1 0 442.928 4.074 10 0 IIAERM CC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000022056221 519860013 /nfs/dbraw/zinc/86/00/13/519860013.db2.gz KUWDGQVSBKGOIJ-BGGMYYEUSA-N -1 0 445.531 4.227 10 0 in-vitro IIAERM CCCOc1ccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])cc1 ZINC000073660298 520381616 /nfs/dbraw/zinc/38/16/16/520381616.db2.gz ITWSCMWRNCWWAQ-UHFFFAOYSA-N -1 0 432.929 4.454 10 0 IIAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccccc3C(F)(F)F)n2)cc1 ZINC000073708896 523114469 /nfs/dbraw/zinc/11/44/69/523114469.db2.gz BCEAQRNEHCNGTH-UHFFFAOYSA-N -1 0 433.386 4.247 10 0 IIAERM Cc1c(C(=O)[O-])cnn1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241106 557133378 /nfs/dbraw/zinc/13/33/78/557133378.db2.gz XMGMVRRXBVIIKQ-UHFFFAOYSA-N -1 0 431.492 4.476 10 0 IIAERM C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000011679141 560211464 /nfs/dbraw/zinc/21/14/64/560211464.db2.gz IAIDUHCBNLFXEF-AYOQOUSVSA-N -1 0 429.563 4.043 10 0 in-vitro IIAERM O=C([O-])[C@H]1COC2(CCC3(COC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380937 568885885 /nfs/dbraw/zinc/88/58/85/568885885.db2.gz TYVYHHYMTIXMOO-JOCHJYFZSA-N -1 0 449.503 4.008 10 0 IIAERM Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])CC2)c1 ZINC000064978651 569077938 /nfs/dbraw/zinc/07/79/38/569077938.db2.gz MRIKGTOXQISWIX-UHFFFAOYSA-N -1 0 436.537 4.037 10 0 IIAERM CC[C@@H]1CC[C@@H](c2n[nH]nc2C(=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685956140 569586899 /nfs/dbraw/zinc/58/68/99/569586899.db2.gz YIMYAMPPHWQASE-VLIAUNLRSA-N -1 0 432.480 4.368 10 0 IIAERM CC(C)Oc1ccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])cc1 ZINC000073660448 519780106 /nfs/dbraw/zinc/78/01/06/519780106.db2.gz LPYJTAMXZKMNPR-UHFFFAOYSA-N -1 0 432.929 4.452 10 0 IIAERM CC(C)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073697809 519837849 /nfs/dbraw/zinc/83/78/49/519837849.db2.gz BGFCSWDLHSLOKK-UHFFFAOYSA-N -1 0 432.524 4.365 10 0 IIAERM COc1ccc([C@H](C)n2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])cc1OC ZINC000073660352 525343358 /nfs/dbraw/zinc/34/33/58/525343358.db2.gz HRUFVLOVNSLLBO-LBPRGKRZSA-N -1 0 448.928 4.243 10 0 IIAERM O=C([O-])COc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073696687 527620473 /nfs/dbraw/zinc/62/04/73/527620473.db2.gz NUCSJHTZHYHVOV-UHFFFAOYSA-N -1 0 443.425 4.184 10 0 IIAERM COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@@H](c1ccc3c(c1)c1ccccc1n3C)OC2=O ZINC000033413994 556564005 /nfs/dbraw/zinc/56/40/05/556564005.db2.gz INQHANRCTXJGAJ-XZOQPEGZSA-N -1 0 431.444 4.429 10 0 IIAERM CC(=O)Nc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000059061029 556794593 /nfs/dbraw/zinc/79/45/93/556794593.db2.gz JQALHEJRAHFNLX-UHFFFAOYSA-N -1 0 428.080 4.128 10 0 IIAERM O=C([O-])c1ccsc1N1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O ZINC000725241003 557133021 /nfs/dbraw/zinc/13/30/21/557133021.db2.gz QLPTUNIWOHFYBA-HXUWFJFHSA-N -1 0 448.500 4.090 10 0 IIAERM CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)c21 ZINC000002457144 557225239 /nfs/dbraw/zinc/22/52/39/557225239.db2.gz MSWPHZOVFAOMER-UHFFFAOYSA-N -1 0 437.359 4.282 10 0 IIAERM COc1ccc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1O ZINC000044546910 568620173 /nfs/dbraw/zinc/62/01/73/568620173.db2.gz FZFJDCMODFJAAT-NRFANRHFSA-N -1 0 433.460 4.455 10 0 IIAERM