smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](Cc1cccc(I)c1)NC(=O)OCc1ccccc1 ZINC000091368843 526306551 /nfs/dbraw/zinc/30/65/51/526306551.db2.gz KGTSTZVGBOFGJN-HNNXBMFYSA-N -1 0 425.222 3.213 10 0 IGAERM O=C([O-])[C@H](Cc1ccccc1I)NC(=O)OCc1ccccc1 ZINC000091368830 526307530 /nfs/dbraw/zinc/30/75/30/526307530.db2.gz WQHWAEVKIZOZHC-HNNXBMFYSA-N -1 0 425.222 3.213 10 0 IGAERM O=C([O-])COCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033885859 556569037 /nfs/dbraw/zinc/56/90/37/556569037.db2.gz AIOFDOGAYXDHHG-QHCPKHFHSA-N -1 0 432.948 3.165 10 0 in-vitro IGAERM COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1OC ZINC000085342901 569170045 /nfs/dbraw/zinc/17/00/45/569170045.db2.gz WGNLJKPEDZKKSE-UHFFFAOYSA-N -1 0 439.287 3.291 10 0 IGAERM O=C([O-])c1nn(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c(=O)c2ccccc21 ZINC000009743609 132328142 /nfs/dbraw/zinc/32/81/42/132328142.db2.gz IBMWUJKBHVUZSX-FQEVSTJZSA-N -1 0 441.443 3.262 10 0 IGAERM CCOC(=O)N1CCC(n2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])CC1 ZINC000073660648 520933938 /nfs/dbraw/zinc/93/39/38/520933938.db2.gz RGFWZHZXFAOHAQ-UHFFFAOYSA-N -1 0 425.894 3.020 10 0 IGAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(F)cc4)CC3)n2)c1 ZINC000073710498 525708189 /nfs/dbraw/zinc/70/81/89/525708189.db2.gz ZZGWEJKMXULNBG-UHFFFAOYSA-N -1 0 438.459 3.081 10 0 IGAERM O=C(NC[C@@H]1CCCO1)Nc1ccc2sc([N-]S(=O)(=O)c3ccccc3)nc2c1 ZINC000013361416 526517921 /nfs/dbraw/zinc/51/79/21/526517921.db2.gz VAYQYVCFHGIVPL-AWEZNQCLSA-N -1 0 432.527 3.398 10 0 IGAERM CCN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)CC1 ZINC000032051970 535742332 /nfs/dbraw/zinc/74/23/32/535742332.db2.gz DRNMUQPIMQPZRM-UHFFFAOYSA-N -1 0 449.404 3.387 10 0 IGAERM O=C([O-])[C@H]1CCN(C(=O)[C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1 ZINC000725240855 557130851 /nfs/dbraw/zinc/13/08/51/557130851.db2.gz INXRQZVTLBJYMN-SJORKVTESA-N -1 0 434.492 3.191 10 0 IGAERM COc1ccccc1N1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000064978585 569077983 /nfs/dbraw/zinc/07/79/83/569077983.db2.gz HHZRVCOCEOILDG-UHFFFAOYSA-N -1 0 438.509 3.429 10 0 IGAERM CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000064978546 569077984 /nfs/dbraw/zinc/07/79/84/569077984.db2.gz KRCXKIRIFAIDKM-UHFFFAOYSA-N -1 0 431.876 3.465 10 0 IGAERM COc1ccc(C(=O)Nc2cnc(N(C)CCc3c(C)nn(C)c3C)c(C(=O)[O-])c2)cc1 ZINC000064978967 569078007 /nfs/dbraw/zinc/07/80/07/569078007.db2.gz PKVWHUNXFJDMNL-UHFFFAOYSA-N -1 0 437.500 3.070 10 0 IGAERM CC(C)(C)OC(=O)N1CCN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)[C@@H]1Cc1ccccc1 ZINC000035529376 518810518 /nfs/dbraw/zinc/81/05/18/518810518.db2.gz PMBMICXKUORYBM-LEWJYISDSA-N -1 0 438.524 3.373 10 0 IGAERM O=C([O-])c1nn(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(=O)c2ccccc21 ZINC000014845771 556449441 /nfs/dbraw/zinc/44/94/41/556449441.db2.gz GXVHNVXELDQBGP-CQSZACIVSA-N -1 0 448.504 3.111 10 0 IGAERM O=C([O-])c1nn(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(=O)c2ccccc21 ZINC000014845773 556449560 /nfs/dbraw/zinc/44/95/60/556449560.db2.gz GXVHNVXELDQBGP-AWEZNQCLSA-N -1 0 448.504 3.111 10 0 IGAERM CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])C1 ZINC000064978481 569077939 /nfs/dbraw/zinc/07/79/39/569077939.db2.gz DQSLVAGGMWMJAO-ZDUSSCGKSA-N -1 0 431.876 3.465 10 0 IGAERM O=C([O-])c1n[nH]nc1[C@H]1[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)CC[C@@H]21 ZINC000685955966 569586900 /nfs/dbraw/zinc/58/69/00/569586900.db2.gz VYCLJAAMEOUUPP-NLWGTHIKSA-N -1 0 430.464 3.487 10 0 IGAERM COc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000033381863 521964958 /nfs/dbraw/zinc/96/49/58/521964958.db2.gz SHGIWPLSZHPNNM-PXNMLYILSA-N -1 0 430.844 3.213 10 0 IGAERM O=C([O-])CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@H]1SC[C@H](O)COc1cccc(Cl)c1 ZINC000033955191 563085070 /nfs/dbraw/zinc/08/50/70/563085070.db2.gz KFUDFIMHDRJVLV-OZCLATTGSA-N -1 0 444.977 3.124 10 0 IGAERM CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])C1 ZINC000064978485 569077968 /nfs/dbraw/zinc/07/79/68/569077968.db2.gz MXURUCCFMIBMHC-AWEZNQCLSA-N -1 0 431.876 3.465 10 0 IGAERM O=C([O-])/C=C\C(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 ZINC000077292646 569293260 /nfs/dbraw/zinc/29/32/60/569293260.db2.gz QNSPCTIVGNRMCN-FPLPWBNLSA-N -1 0 445.383 3.245 10 0 in-vitro IGAERM O=C([O-])c1n[nH]nc1[C@@H]1[C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]21 ZINC000685955968 569586902 /nfs/dbraw/zinc/58/69/02/569586902.db2.gz VYCLJAAMEOUUPP-WSTZPKSXSA-N -1 0 430.464 3.487 10 0 IGAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(NCCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000073707520 523113753 /nfs/dbraw/zinc/11/37/53/523113753.db2.gz NEMSBQUTCYRPCV-UHFFFAOYSA-N -1 0 439.468 3.287 10 0 IGAERM O=C([O-])c1nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c2ccccc21 ZINC000012631225 526410444 /nfs/dbraw/zinc/41/04/44/526410444.db2.gz MGIHOZLRMHYSRS-UHFFFAOYSA-N -1 0 425.750 3.406 10 0 IGAERM O=C([O-])[C@H](Cc1c[nH]c2ncncc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000399892795 568630542 /nfs/dbraw/zinc/63/05/42/568630542.db2.gz IDIAWCYBXIVVRX-NRFANRHFSA-N -1 0 428.448 3.444 10 0 IGAERM CCOc1ccc(CCNc2nc(OCC(=O)[O-])cc(-c3ccncc3)n2)cc1OCC ZINC000073707610 520956970 /nfs/dbraw/zinc/95/69/70/520956970.db2.gz WHXAWHFSWHUJTQ-UHFFFAOYSA-N -1 0 438.484 3.454 10 0 IGAERM COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)[n-]2)c1 ZINC000022854537 524850995 /nfs/dbraw/zinc/85/09/95/524850995.db2.gz RTOKPZYUUSZGCG-UHFFFAOYSA-N -1 0 426.498 3.224 10 0 IGAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(NCCc3ccc(OC)c(OC)c3)n2)c1 ZINC000073707514 525707032 /nfs/dbraw/zinc/70/70/32/525707032.db2.gz KKBOGXIJMJTAHU-UHFFFAOYSA-N -1 0 439.468 3.287 10 0 IGAERM COc1cccc(CNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)c1 ZINC000073705608 526046715 /nfs/dbraw/zinc/04/67/15/526046715.db2.gz YRKJXYULTFFONP-UHFFFAOYSA-N -1 0 434.496 3.119 10 0 IGAERM C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CC(=O)OCCC(=O)[O-] ZINC000253496004 557119685 /nfs/dbraw/zinc/11/96/85/557119685.db2.gz YROMDMSNNUQLRC-ZEVVMALFSA-N -1 0 446.540 3.082 10 0 IGAERM O=C([O-])[C@@H]1CCN(C(=O)[C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1 ZINC000725240853 557130865 /nfs/dbraw/zinc/13/08/65/557130865.db2.gz INXRQZVTLBJYMN-IAGOWNOFSA-N -1 0 434.492 3.191 10 0 IGAERM O=C([O-])COc1c(F)cc(SCCNS(=O)(=O)c2ccc(Cl)cc2)cc1F ZINC000001555194 562923017 /nfs/dbraw/zinc/92/30/17/562923017.db2.gz FEYKNJZBWNIWJD-UHFFFAOYSA-N -1 0 437.873 3.152 10 0 investigational IGAERM CCOC(=O)C1CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1 ZINC000064978557 569077943 /nfs/dbraw/zinc/07/79/43/569077943.db2.gz DHFZRBAWDHXPNF-UHFFFAOYSA-N -1 0 431.876 3.465 10 0 IGAERM COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)c1 ZINC000085342908 569170070 /nfs/dbraw/zinc/17/00/70/569170070.db2.gz LNTKRRDWIRWXDI-UHFFFAOYSA-N -1 0 439.287 3.291 10 0 IGAERM CCCCC(=O)Nc1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000045967691 569586937 /nfs/dbraw/zinc/58/69/37/569586937.db2.gz BHWSWIJTWRQEPZ-UHFFFAOYSA-N -1 0 444.576 3.038 10 0 IGAERM CC[NH+]1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000058009165 569444746 /nfs/dbraw/zinc/44/47/46/569444746.db2.gz YNYQPVZKIPMGHU-UHFFFAOYSA-N -1 0 429.951 3.042 10 0 IGAERM O=C([O-])c1nn(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c(=O)c2ccccc21 ZINC000009743615 132328188 /nfs/dbraw/zinc/32/81/88/132328188.db2.gz IBMWUJKBHVUZSX-HXUWFJFHSA-N -1 0 441.443 3.262 10 0 IGAERM O=C([O-])[C@@H](Cc1cccc(I)c1)NC(=O)OCc1ccccc1 ZINC000091368842 527648087 /nfs/dbraw/zinc/64/80/87/527648087.db2.gz KGTSTZVGBOFGJN-OAHLLOKOSA-N -1 0 425.222 3.213 10 0 IGAERM O=C([O-])c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)cc1O ZINC000033542203 557409585 /nfs/dbraw/zinc/40/95/85/557409585.db2.gz YSPRSNABTDMQMY-VIZOYTHASA-N -1 0 432.841 3.419 10 0 IGAERM COc1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3c(C)noc3C)cc2)cc(OC)c1 ZINC000004001621 562940639 /nfs/dbraw/zinc/94/06/39/562940639.db2.gz YMHPVMGCHLDHRT-UHFFFAOYSA-N -1 0 431.470 3.362 10 0 IGAERM O=C([O-])c1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c2ccccc21 ZINC000003233967 569442348 /nfs/dbraw/zinc/44/23/48/569442348.db2.gz PEOCJZMOZMPUBT-UHFFFAOYSA-N -1 0 425.750 3.406 10 0 IGAERM O=C([O-])c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)ccc1O ZINC000033589413 526350542 /nfs/dbraw/zinc/35/05/42/526350542.db2.gz IEQIHDATKMQAGJ-VIZOYTHASA-N -1 0 432.841 3.419 10 0 IGAERM O=C(NC[C@H]1CCCO1)Nc1ccc2sc([N-]S(=O)(=O)c3ccccc3)nc2c1 ZINC000013361418 526599413 /nfs/dbraw/zinc/59/94/13/526599413.db2.gz VAYQYVCFHGIVPL-CQSZACIVSA-N -1 0 432.527 3.398 10 0 IGAERM CN(C)c1nc(N2CCCCC2)ncc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000224345762 568922860 /nfs/dbraw/zinc/92/28/60/568922860.db2.gz WMAFHIMLZZIGLN-UHFFFAOYSA-N -1 0 429.468 3.353 10 0 IGAERM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3ccc(C[C@H]4SC(=O)NC4=O)cc3)cc2)S1 ZINC000077287084 569293160 /nfs/dbraw/zinc/29/31/60/569293160.db2.gz GEYIFUZAGWPGGA-HZPDHXFCSA-N -1 0 428.491 3.267 10 0 in-vitro IGAERM CC(=O)c1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000073710869 518353672 /nfs/dbraw/zinc/35/36/72/518353672.db2.gz AUVSYCHLPAEWNT-UHFFFAOYSA-N -1 0 446.507 3.445 10 0 IGAERM COC(=O)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073701461 522135494 /nfs/dbraw/zinc/13/54/94/522135494.db2.gz QAZLMVDJXSKUGB-UHFFFAOYSA-N -1 0 448.479 3.029 10 0 IGAERM Cc1ccc(Cl)cc1N1CCN(c2nc(OCC(=O)[O-])cc(C(F)(F)F)n2)CC1 ZINC000073710715 524736681 /nfs/dbraw/zinc/73/66/81/524736681.db2.gz LJUYGYYDIJBOQB-UHFFFAOYSA-N -1 0 430.814 3.247 10 0 IGAERM Cc1ccc(Cl)cc1N1CCN(c2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)CC1 ZINC000073710759 524737521 /nfs/dbraw/zinc/73/75/21/524737521.db2.gz DYTSKTGCCFCWTJ-UHFFFAOYSA-N -1 0 439.903 3.290 10 0 IGAERM Cn1cc(CN2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)c(C(=O)[O-])n1 ZINC000725262503 557343901 /nfs/dbraw/zinc/34/39/01/557343901.db2.gz MXTGMWFCOKKMEM-KRWDZBQOSA-N -1 0 446.507 3.231 10 0 IGAERM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2CN1S(=O)(=O)c1ccc(Br)cc1 ZINC000073158774 563169260 /nfs/dbraw/zinc/16/92/60/563169260.db2.gz OGEDXWBIXQKGHZ-KRWDZBQOSA-N -1 0 435.299 3.131 10 0 IGAERM CN(C)c1nc(N2CCCCC2)ncc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000224345843 568922914 /nfs/dbraw/zinc/92/29/14/568922914.db2.gz CKQONQMSGFVRTG-UHFFFAOYSA-N -1 0 429.468 3.353 10 0 IGAERM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc2)S1 ZINC000077287086 569293165 /nfs/dbraw/zinc/29/31/65/569293165.db2.gz GEYIFUZAGWPGGA-IYBDPMFKSA-N -1 0 428.491 3.267 10 0 in-vitro IGAERM Cc1ccc(CCNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073707376 524335601 /nfs/dbraw/zinc/33/56/01/524335601.db2.gz UCHSZWLCMDSNEP-UHFFFAOYSA-N -1 0 432.524 3.461 10 0 IGAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccccc4F)CC3)n2)c1 ZINC000073710408 525707856 /nfs/dbraw/zinc/70/78/56/525707856.db2.gz UNAXFVRCFIAXLA-UHFFFAOYSA-N -1 0 438.459 3.081 10 0 IGAERM CCOc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1 ZINC000224275938 568917091 /nfs/dbraw/zinc/91/70/91/568917091.db2.gz SMRSNSGWCGQNKL-UHFFFAOYSA-N -1 0 439.541 3.003 10 0 IGAERM O=S(=O)([N-]c1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccccc1Cl ZINC000224277548 568917291 /nfs/dbraw/zinc/91/72/91/568917291.db2.gz UCIJPMDOCGMCAI-UHFFFAOYSA-N -1 0 429.933 3.257 10 0 IGAERM O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc2)S1 ZINC000077287088 569293176 /nfs/dbraw/zinc/29/31/76/569293176.db2.gz GEYIFUZAGWPGGA-HOTGVXAUSA-N -1 0 428.491 3.267 10 0 in-vitro IGAERM CC(=O)c1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4cccc(C)c4)n3)CC2)cc1 ZINC000073710866 518353876 /nfs/dbraw/zinc/35/38/76/518353876.db2.gz OPYQQDIXHFJCPW-UHFFFAOYSA-N -1 0 446.507 3.445 10 0 IGAERM O=C([O-])COc1nc(NCc2cc(F)cc(F)c2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073709003 527619702 /nfs/dbraw/zinc/61/97/02/527619702.db2.gz RZELITKRUXDSGR-UHFFFAOYSA-N -1 0 440.450 3.389 10 0 IGAERM O=C([O-])[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000035851479 563090175 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