smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)[O-] ZINC000001903246 562925321 /nfs/dbraw/zinc/92/53/21/562925321.db2.gz XDWAJBYTDJKAAW-SKDRFNHKSA-N -1 0 439.340 2.660 1 30 IFEFRM O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)c2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000013865042 563013605 /nfs/dbraw/zinc/01/36/05/563013605.db2.gz IKQRYDBQZGXJIW-KEYYUXOJSA-N -1 0 436.807 2.519 1 30 IFEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000036185358 563091875 /nfs/dbraw/zinc/09/18/75/563091875.db2.gz BOBJTKYEWIIZIB-PKOBYXMFSA-N -1 0 443.500 2.537 1 30 IFEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000040764232 563106566 /nfs/dbraw/zinc/10/65/66/563106566.db2.gz FAWUGRQEOTUPNU-FWKNQWPOSA-N -1 0 444.597 2.820 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000040976004 563115308 /nfs/dbraw/zinc/11/53/08/563115308.db2.gz QBMRYLHKTSDMJW-NRFANRHFSA-N -1 0 442.493 2.553 1 30 IFEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)nc1 ZINC000061906704 563148666 /nfs/dbraw/zinc/14/86/66/563148666.db2.gz MKSOFZARGHLRFP-IBGZPJMESA-N -1 0 437.905 2.759 3 30 IFEFRM COc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1 ZINC000073280322 563171841 /nfs/dbraw/zinc/17/18/41/563171841.db2.gz NPDPWDRJHKOLMK-UHFFFAOYSA-N -1 0 441.897 2.838 1 30 IFEFRM COc1ccc([C@H](C)[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1OC ZINC000013735727 563002348 /nfs/dbraw/zinc/00/23/48/563002348.db2.gz QWQQFQAYTHDNGP-VHSSKADRSA-N -1 0 433.526 2.871 1 30 IFEFRM C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)[O-] ZINC000013756700 563004463 /nfs/dbraw/zinc/00/44/63/563004463.db2.gz NCZWZXBHVMINHY-LDTOTXGLSA-N -1 0 426.538 2.849 1 30 IFEFRM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/[O-])[C@H]1O ZINC000016958886 563021294 /nfs/dbraw/zinc/02/12/94/563021294.db2.gz JPWKRBICFQIOPE-GGZYGRCTSA-N -1 0 431.514 2.594 1 30 IFEFRM O=C([O-])CN1C(=O)[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1 ZINC000026284470 563030739 /nfs/dbraw/zinc/03/07/39/563030739.db2.gz ZRXYQWSANXCOEH-JBYIUTFZSA-N -1 0 444.578 2.619 1 30 IFEFRM CCCCc1ccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])nc1 ZINC000036185290 563091744 /nfs/dbraw/zinc/09/17/44/563091744.db2.gz PMFOZQDOEGBRKY-WOJBJXKFSA-N -1 0 443.569 2.655 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(C)ccc23)C(=O)[O-])cc1 ZINC000038268907 563097238 /nfs/dbraw/zinc/09/72/38/563097238.db2.gz HWVQOMWKUMBVQT-NRFANRHFSA-N -1 0 426.494 2.853 1 30 IFEFRM C=C(C(=O)[O-])[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(OC)[C@H](O)C1 ZINC000040412849 563102000 /nfs/dbraw/zinc/10/20/00/563102000.db2.gz QTJFUWKWNTVSSO-LYMCCBNHSA-N -1 0 442.549 2.594 1 30 IFEFRM C[C@H]1CCC(N=Nc2ccccc2I)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040639595 563105758 /nfs/dbraw/zinc/10/57/58/563105758.db2.gz GNFFMBUBQAJYDR-PQHMUEMWSA-N -1 0 438.225 2.717 1 30 IFEFRM CCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1 ZINC000042965547 563116239 /nfs/dbraw/zinc/11/62/39/563116239.db2.gz AWEFVRQHBLPBGS-UHFFFAOYSA-N -1 0 426.498 2.810 1 30 IFEFRM CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[n-]c3=O)cc2Cl)nn(C)c1=O ZINC000043151998 563119061 /nfs/dbraw/zinc/11/90/61/563119061.db2.gz JFIWDBBXUIEFQL-UHFFFAOYSA-N -1 0 449.254 2.521 1 30 IFEFRM C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1cccc2ccccc21 ZINC000061898123 563147585 /nfs/dbraw/zinc/14/75/85/563147585.db2.gz VRZVDUNAWKWQJY-DEOSSOPVSA-N -1 0 447.516 2.750 3 30 IFEFRM COc1c(N2CCN(CCC#N)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072114405 563163657 /nfs/dbraw/zinc/16/36/57/563163657.db2.gz UFDASJCTOAXZCC-ZDUSSCGKSA-N -1 0 428.464 2.606 1 30 IFEFRM CC1(C)[C@@](C)(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)[O-])cc2S1(=O)=O ZINC000073195573 563169839 /nfs/dbraw/zinc/16/98/39/563169839.db2.gz FXDNGWFGJDKYOQ-NRFANRHFSA-N -1 0 434.897 2.977 1 30 IFEFRM O=C([O-])[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N21 ZINC000003826224 562938977 /nfs/dbraw/zinc/93/89/77/562938977.db2.gz RIWRWPXUDHZKIO-JSXRDJHFSA-N -1 0 438.549 2.775 1 30 IFEFRM O=C([O-])[C@@H]1CCCN1C(=O)CC/C(=N\O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000028098669 563050494 /nfs/dbraw/zinc/05/04/94/563050494.db2.gz PNJGXGZUEYIKJG-ZSNCHUIHSA-N -1 0 437.496 2.714 1 30 IFEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccnn1C)CC(C)(C)CC2 ZINC000028565197 563057953 /nfs/dbraw/zinc/05/79/53/563057953.db2.gz QCXRGTRTXDAYSS-UHFFFAOYSA-N -1 0 440.547 2.888 1 30 IFEFRM O=C([O-])CCN1c2ccccc2CC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O ZINC000029478538 563080925 /nfs/dbraw/zinc/08/09/25/563080925.db2.gz QHBPFNHEJJZWMW-MOPGFXCFSA-N -1 0 426.538 2.714 1 30 IFEFRM C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1cccc2ccccc21 ZINC000061898120 563147599 /nfs/dbraw/zinc/14/75/99/563147599.db2.gz VRZVDUNAWKWQJY-XMMPIXPASA-N -1 0 447.516 2.750 3 30 IFEFRM COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c([O-])c1 ZINC000012491010 562982507 /nfs/dbraw/zinc/98/25/07/562982507.db2.gz ZBEOXDOMNQUUKS-TZZQJPOUSA-N -1 0 444.528 2.596 3 30 IFEFRM O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@H]1c1ccccc1 ZINC000026285347 563030838 /nfs/dbraw/zinc/03/08/38/563030838.db2.gz ZRXYQWSANXCOEH-FGSXEWAUSA-N -1 0 444.578 2.619 1 30 IFEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000036185356 563091877 /nfs/dbraw/zinc/09/18/77/563091877.db2.gz BOBJTKYEWIIZIB-IEBWSBKVSA-N -1 0 443.500 2.537 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(F)ccc23)C(=O)[O-])cc1 ZINC000042887386 563115898 /nfs/dbraw/zinc/11/58/98/563115898.db2.gz HJVUWJYDFMMKJE-FQEVSTJZSA-N -1 0 430.457 2.683 1 30 IFEFRM C/C(=N\OCC(=O)[O-])c1ccc2nnc([C@H](C)c3c(F)cc4ncccc4c3F)n2n1 ZINC000096170376 563195586 /nfs/dbraw/zinc/19/55/86/563195586.db2.gz DAUMKQSIGKVWOT-ULKCJHMQSA-N -1 0 426.383 2.928 1 30 IFEFRM O=C([O-])[C@H]1CCC[C@H]2c3ccccc3C[C@@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 ZINC000001555087 562923005 /nfs/dbraw/zinc/92/30/05/562923005.db2.gz RIWRWPXUDHZKIO-MHTWAQMVSA-N -1 0 438.549 2.775 1 30 IFEFRM CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/[O-])[C@H]1O ZINC000005822587 562944842 /nfs/dbraw/zinc/94/48/42/562944842.db2.gz JPWKRBICFQIOPE-GMVZUBIKSA-N -1 0 431.514 2.594 1 30 IFEFRM C=CCN1Cc2csc3c(C(=O)[O-])c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23 ZINC000013600100 562996765 /nfs/dbraw/zinc/99/67/65/562996765.db2.gz YDNBDBCEXOULNA-UHFFFAOYSA-N -1 0 428.489 2.609 1 30 IFEFRM Cc1cccc([C@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c1 ZINC000013756717 563004473 /nfs/dbraw/zinc/00/44/73/563004473.db2.gz MUUFSQHEJSEUOA-AABGKKOBSA-N -1 0 426.538 2.769 1 30 IFEFRM O=C([O-])[C@H]1CCC[C@@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 ZINC000028021984 563050095 /nfs/dbraw/zinc/05/00/95/563050095.db2.gz RIWRWPXUDHZKIO-DOIPELPJSA-N -1 0 438.549 2.775 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)[O-])cc1 ZINC000035849375 563090111 /nfs/dbraw/zinc/09/01/11/563090111.db2.gz QOGALZKFHQFSHT-FQEVSTJZSA-N -1 0 430.457 2.683 1 30 IFEFRM C[C@@H]1CCC(=NNc2cccc(I)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040639232 563105787 /nfs/dbraw/zinc/10/57/87/563105787.db2.gz FIRBMYIXBCANTN-FLNUOUKISA-N -1 0 438.225 2.717 1 30 IFEFRM O=C([O-])C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc2ccccc2)CCCC1 ZINC000013747264 563004108 /nfs/dbraw/zinc/00/41/08/563004108.db2.gz XSZBFGPCIQODHJ-PMACEKPBSA-N -1 0 440.565 2.769 1 30 IFEFRM Cc1ccccc1[C@@H]1CC[C@@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 ZINC000013756720 563004492 /nfs/dbraw/zinc/00/44/92/563004492.db2.gz WRLCVWPYCWOFQU-UFYCRDLUSA-N -1 0 426.538 2.769 1 30 IFEFRM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)CS)CCCC1 ZINC000026163976 563029221 /nfs/dbraw/zinc/02/92/21/563029221.db2.gz MHBYKEZCKDAWLV-IBGZPJMESA-N -1 0 426.538 2.824 1 30 IFEFRM O=C([O-])c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(=NO)CC3)c(F)cc2c1=O ZINC000029203372 563076351 /nfs/dbraw/zinc/07/63/51/563076351.db2.gz DFMILIXBNASYAD-UHFFFAOYSA-N -1 0 432.358 2.932 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(F)cc23)C(=O)[O-])cc1 ZINC000035849377 563090084 /nfs/dbraw/zinc/09/00/84/563090084.db2.gz QOGALZKFHQFSHT-HXUWFJFHSA-N -1 0 430.457 2.683 1 30 IFEFRM C[C@H]1CCC(=NNc2ccc(I)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466245 563103963 /nfs/dbraw/zinc/10/39/63/563103963.db2.gz JLRAWQWRRQHNJU-PQHMUEMWSA-N -1 0 438.225 2.717 1 30 IFEFRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000040764233 563106573 /nfs/dbraw/zinc/10/65/73/563106573.db2.gz FAWUGRQEOTUPNU-IMUIWWFOSA-N -1 0 444.597 2.820 1 30 IFEFRM C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]2C[C@@H]1C[C@H]3O ZINC000058638808 563145917 /nfs/dbraw/zinc/14/59/17/563145917.db2.gz KCPPASJQWABQQM-XLJNEENLSA-N -1 0 441.480 2.993 1 30 in-vitro IFEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)nc1 ZINC000061906705 563148668 /nfs/dbraw/zinc/14/86/68/563148668.db2.gz MKSOFZARGHLRFP-LJQANCHMSA-N -1 0 437.905 2.759 3 30 IFEFRM CC[C@H](C(=O)[O-])N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O ZINC000095602978 563193373 /nfs/dbraw/zinc/19/33/73/563193373.db2.gz PTTQTIUIJMYLNA-MRXNPFEDSA-N -1 0 427.507 2.836 1 30 IFEFRM CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CCCC1 ZINC000013745108 563003844 /nfs/dbraw/zinc/00/38/44/563003844.db2.gz HYUUVKQRXKVXEV-ROUUACIJSA-N -1 0 431.558 2.663 1 30 IFEFRM O=C([O-])[C@@H]1CCC[C@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 ZINC000028021975 563050124 /nfs/dbraw/zinc/05/01/24/563050124.db2.gz RIWRWPXUDHZKIO-XSDIEEQYSA-N -1 0 438.549 2.775 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(C)ccc23)C(=O)[O-])cc1 ZINC000038268908 563097269 /nfs/dbraw/zinc/09/72/69/563097269.db2.gz HWVQOMWKUMBVQT-OAQYLSRUSA-N -1 0 426.494 2.853 1 30 IFEFRM O=C1[N-]C(=O)[C@@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465047 563103900 /nfs/dbraw/zinc/10/39/00/563103900.db2.gz KSBCQRGNGOKXNK-GOSISDBHSA-N -1 0 425.409 2.999 1 30 IFEFRM O=C([O-])[C@H]1CCC[C@H]2c3ccccc3C[C@@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 ZINC000001891271 562925234 /nfs/dbraw/zinc/92/52/34/562925234.db2.gz RIWRWPXUDHZKIO-PLACYPQZSA-N -1 0 438.549 2.775 1 30 IFEFRM COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c([O-])c1 ZINC000012491005 562982523 /nfs/dbraw/zinc/98/25/23/562982523.db2.gz ZBEOXDOMNQUUKS-CVTTXWKISA-N -1 0 444.528 2.596 3 30 IFEFRM Cc1ccccc1[C@H]1CC[C@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 ZINC000013756722 563004431 /nfs/dbraw/zinc/00/44/31/563004431.db2.gz WRLCVWPYCWOFQU-AQNXPRMDSA-N -1 0 426.538 2.769 1 30 IFEFRM O=C(N=S(=O)([O-])c1ccc(Cl)cc1)N1CCN(C(=O)OCc2ccccc2)CC1 ZINC000028129688 563051297 /nfs/dbraw/zinc/05/12/97/563051297.db2.gz JPZMMVMCEJPMJJ-UHFFFAOYSA-N -1 0 437.905 2.897 1 30 IFEFRM O=C(NCCCCc1ccccc1)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O ZINC000029311661 563077630 /nfs/dbraw/zinc/07/76/30/563077630.db2.gz VQJVSASIRNTMAC-NRFANRHFSA-N -1 0 432.432 2.800 1 30 IFEFRM O=C([O-])CCN1c2ccccc2SC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O ZINC000029474144 563080783 /nfs/dbraw/zinc/08/07/83/563080783.db2.gz GBKMVBCTZCVKSV-RDJZCZTQSA-N -1 0 430.551 2.626 1 30 IFEFRM C[C@H]1CCC(=NNc2cccc(I)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040639234 563105790 /nfs/dbraw/zinc/10/57/90/563105790.db2.gz FIRBMYIXBCANTN-PQHMUEMWSA-N -1 0 438.225 2.717 1 30 IFEFRM CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(OS(C)(=O)=O)cc2)c1)C(=O)[O-] ZINC000040939498 563113299 /nfs/dbraw/zinc/11/32/99/563113299.db2.gz KTBRVDGWQNIOAO-QCBCRBAMSA-N -1 0 435.498 2.998 1 30 IFEFRM COC(=O)C=C1C(=O)[N-]C(=S)N1N=Cc1c[nH]nc1-c1cc(Cl)sc1Cl ZINC000072179639 563166553 /nfs/dbraw/zinc/16/65/53/563166553.db2.gz JPIIYFHCDRRCJG-ZKHFANETSA-N -1 0 430.298 2.553 1 30 IFEFRM CCCCNC(=O)N=S(=O)([O-])c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1 ZINC000095554921 563181220 /nfs/dbraw/zinc/18/12/20/563181220.db2.gz JGTJNKFXFAPBHE-UHFFFAOYSA-N -1 0 446.485 2.546 1 30 IFEFRM C/C(=N\OCC(=O)[O-])c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1 ZINC000096170375 563195615 /nfs/dbraw/zinc/19/56/15/563195615.db2.gz DAUMKQSIGKVWOT-IUZDAEOOSA-N -1 0 426.383 2.928 1 30 IFEFRM Cc1ccccc1[C@@H]1CC[C@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 ZINC000013756718 563004486 /nfs/dbraw/zinc/00/44/86/563004486.db2.gz WRLCVWPYCWOFQU-ZCNNSNEGSA-N -1 0 426.538 2.769 1 30 IFEFRM O=C([O-])CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1 ZINC000026287813 563030810 /nfs/dbraw/zinc/03/08/10/563030810.db2.gz ZRXYQWSANXCOEH-KGVIQGDOSA-N -1 0 444.578 2.619 1 30 IFEFRM CCOC(=O)Nc1cc(N[C@@H](C)/C(=N/[O-])c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(N)n1 ZINC000027198374 563040525 /nfs/dbraw/zinc/04/05/25/563040525.db2.gz NOXYCTMZFJULIR-RYHXONBMSA-N -1 0 433.381 2.728 1 30 IFEFRM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ncccn1)CC(C)(C)CC2 ZINC000028565355 563057944 /nfs/dbraw/zinc/05/79/44/563057944.db2.gz YSPKWCKRBQZHNB-UHFFFAOYSA-N -1 0 438.531 2.945 1 30 IFEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1 ZINC000029568955 563082812 /nfs/dbraw/zinc/08/28/12/563082812.db2.gz ACCMOVKLHALALF-OALUTQOASA-N -1 0 441.509 2.505 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000040976006 563115320 /nfs/dbraw/zinc/11/53/20/563115320.db2.gz QBMRYLHKTSDMJW-OAQYLSRUSA-N -1 0 442.493 2.553 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C)c3ccccc23)C(=O)[O-])cc1 ZINC000045495880 563134433 /nfs/dbraw/zinc/13/44/33/563134433.db2.gz YKECBMVMVCFUOL-HXUWFJFHSA-N -1 0 426.494 2.555 1 30 IFEFRM CC1(C)[C@](C)(O)c2ccc(C#Cc3cc(Cl)ccc3OCC(=O)[O-])cc2S1(=O)=O ZINC000073195574 563169843 /nfs/dbraw/zinc/16/98/43/563169843.db2.gz FXDNGWFGJDKYOQ-OAQYLSRUSA-N -1 0 434.897 2.977 1 30 IFEFRM CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000028771505 563064450 /nfs/dbraw/zinc/06/44/50/563064450.db2.gz ICNFCXXWJZUGEM-OPEKNORGSA-N -1 0 432.358 2.714 1 30 IFEFRM O=C([O-])COCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 ZINC000064416921 563152890 /nfs/dbraw/zinc/15/28/90/563152890.db2.gz NZDIHVMXUHMJBC-BEQMOXJMSA-N -1 0 427.403 2.944 1 30 IFEFRM C[C@@](CCc1ccc(-c2ccc(OCCCC(=O)[O-])cc2)cc1)(C(=O)NO)S(C)(=O)=O ZINC000073295182 563172091 /nfs/dbraw/zinc/17/20/91/563172091.db2.gz DRJPDAAGHDKHPQ-JOCHJYFZSA-N -1 0 449.525 2.839 1 30 IFEFRM O=C([O-])/C=C/C=C/C=C/[C@@]1(O)C=C(NC(=O)/C=C/C=C/C2CCCCC2)C(=O)[C@@H]2O[C@@H]21 ZINC000014614019 560223136 /nfs/dbraw/zinc/22/31/36/560223136.db2.gz BUSGWUFLNHIBPT-XYBORKQMSA-N -1 0 425.481 2.514 1 30 in-vitro IFEFRM N#Cc1c(N)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1 ZINC000013488166 562989530 /nfs/dbraw/zinc/98/95/30/562989530.db2.gz XZRDWCFAUFRMAF-HXUWFJFHSA-N -1 0 432.436 2.739 1 30 IFEFRM O=C([O-])[C@H](Cc1ccccc1)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O ZINC000013745878 563003895 /nfs/dbraw/zinc/00/38/95/563003895.db2.gz NGDNUGHDWIHTPR-ACRUOGEOSA-N -1 0 440.565 2.721 1 30 IFEFRM N#Cc1c(N)nc(-c2ccc(O)cc2)cc1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1 ZINC000013488179 562989610 /nfs/dbraw/zinc/98/96/10/562989610.db2.gz DAUHRLYFSPRRIH-FQEVSTJZSA-N -1 0 432.436 2.739 1 30 IFEFRM COc1ccc([C@H](C)[C@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1OC ZINC000013735733 563002345 /nfs/dbraw/zinc/00/23/45/563002345.db2.gz QWQQFQAYTHDNGP-KKXDTOCCSA-N -1 0 433.526 2.871 1 30 IFEFRM CCOC(=O)Nc1cc(N[C@H](C)/C(=N/[O-])c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(N)n1 ZINC000027198380 563040517 /nfs/dbraw/zinc/04/05/17/563040517.db2.gz NOXYCTMZFJULIR-ZTVWPAPBSA-N -1 0 433.381 2.728 1 30 IFEFRM O=C([O-])[C@H]1CCC[C@H]2c3ccccc3C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C(=O)N12 ZINC000028021979 563050100 /nfs/dbraw/zinc/05/01/00/563050100.db2.gz RIWRWPXUDHZKIO-UWHLTILDSA-N -1 0 438.549 2.775 1 30 IFEFRM O=C([O-])[C@@H]1CCCN1C(=O)CC/C(=N\O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000028098663 563050552 /nfs/dbraw/zinc/05/05/52/563050552.db2.gz PNJGXGZUEYIKJG-IGWNHQODSA-N -1 0 437.496 2.714 1 30 IFEFRM O=C([O-])CCc1ccc(S(=O)(=O)n2c3ccccc3cc2C2(O)C=CC(=O)C=C2)cc1 ZINC000035323452 563089828 /nfs/dbraw/zinc/08/98/28/563089828.db2.gz IFKRFYTWWSRICH-UHFFFAOYSA-N -1 0 437.473 2.778 1 30 IFEFRM C[C@@H]1CCC(=NNc2ccc(I)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466244 563103916 /nfs/dbraw/zinc/10/39/16/563103916.db2.gz JLRAWQWRRQHNJU-FLNUOUKISA-N -1 0 438.225 2.717 1 30 IFEFRM C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]2[C@@H](O)[C@@H]1CC3 ZINC000049113975 563138687 /nfs/dbraw/zinc/13/86/87/563138687.db2.gz UPOQXKPJCTYOQZ-QHKPHWDESA-N -1 0 441.480 2.993 1 30 IFEFRM O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)c2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000008666081 562960427 /nfs/dbraw/zinc/96/04/27/562960427.db2.gz IKQRYDBQZGXJIW-VBQJREDUSA-N -1 0 436.807 2.519 1 30 IFEFRM CC[C@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000011688097 562979178 /nfs/dbraw/zinc/97/91/78/562979178.db2.gz XPWSZFKOKLYBED-DSYPUSFNSA-N -1 0 444.553 2.706 1 30 IFEFRM O=C([O-])[C@H]1CCC[C@@H]2c3ccccc3C[C@@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12 ZINC000026482396 563032310 /nfs/dbraw/zinc/03/23/10/563032310.db2.gz RIWRWPXUDHZKIO-NCYKPQTJSA-N -1 0 438.549 2.775 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(C)cc23)C(=O)[O-])cc1 ZINC000034642407 563086714 /nfs/dbraw/zinc/08/67/14/563086714.db2.gz SFVPXERGVLDWIS-NRFANRHFSA-N -1 0 426.494 2.853 1 30 IFEFRM CCCCc1ccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])nc1 ZINC000036185288 563091791 /nfs/dbraw/zinc/09/17/91/563091791.db2.gz PMFOZQDOEGBRKY-VQTJNVASSA-N -1 0 443.569 2.655 1 30 IFEFRM CCCCNC(=O)N=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1 ZINC000043010291 563116447 /nfs/dbraw/zinc/11/64/47/563116447.db2.gz FADFJNBFFNOISE-UHFFFAOYSA-N -1 0 426.498 2.892 1 30 IFEFRM CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000061902749 563147831 /nfs/dbraw/zinc/14/78/31/563147831.db2.gz RAXRCQUUJRHTDE-HSZRJFAPSA-N -1 0 439.537 2.965 3 30 IFEFRM CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000066076874 563157608 /nfs/dbraw/zinc/15/76/08/563157608.db2.gz QASGYXAPXFZBQL-ICMYTUGYSA-N -1 0 427.497 2.683 1 30 IFEFRM CN([C@@H]1CCc2c(CC(=O)[O-])c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1 ZINC000066102383 563158470 /nfs/dbraw/zinc/15/84/70/563158470.db2.gz WAOXAIPADUUGNA-MRXNPFEDSA-N -1 0 441.484 2.915 1 30 IFEFRM Cc1ccnc(NC(=O)N=S(=O)([O-])c2cc(NC(=O)C(F)(F)F)ccc2Cl)n1 ZINC000073292158 563171929 /nfs/dbraw/zinc/17/19/29/563171929.db2.gz ZAUUKGLTCXKMJT-UHFFFAOYSA-N -1 0 437.787 2.654 1 30 IFEFRM CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc1)c2=O ZINC000096909497 563197767 /nfs/dbraw/zinc/19/77/67/563197767.db2.gz FBTWENKIPIFOAW-UHFFFAOYSA-N -1 0 438.461 2.937 1 30 IFEFRM N#Cc1c(N)nc(-c2ccc(O)cc2)cc1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1 ZINC000013488180 562989614 /nfs/dbraw/zinc/98/96/14/562989614.db2.gz DAUHRLYFSPRRIH-HXUWFJFHSA-N -1 0 432.436 2.739 1 30 IFEFRM Cc1ccccc1[C@H]1CC[C@@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccccc1 ZINC000013756716 563004433 /nfs/dbraw/zinc/00/44/33/563004433.db2.gz WRLCVWPYCWOFQU-AABGKKOBSA-N -1 0 426.538 2.769 1 30 IFEFRM Cc1ccc([C@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)cc1 ZINC000013756733 563004577 /nfs/dbraw/zinc/00/45/77/563004577.db2.gz LQAZEFOQORVDKT-AABGKKOBSA-N -1 0 426.538 2.769 1 30 IFEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1nccn1C)CC(C)(C)CC2 ZINC000028565521 563058052 /nfs/dbraw/zinc/05/80/52/563058052.db2.gz LDGNWIULKYPMJL-UHFFFAOYSA-N -1 0 440.547 2.888 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)[O-])cc1 ZINC000038225899 563097066 /nfs/dbraw/zinc/09/70/66/563097066.db2.gz SFVPXERGVLDWIS-OAQYLSRUSA-N -1 0 426.494 2.853 1 30 in-vivo IFEFRM C[C@@H]1CCC(N=Nc2ccccc2I)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040639593 563105743 /nfs/dbraw/zinc/10/57/43/563105743.db2.gz GNFFMBUBQAJYDR-FLNUOUKISA-N -1 0 438.225 2.717 1 30 IFEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(F)ccc23)C(=O)[O-])cc1 ZINC000042887389 563115906 /nfs/dbraw/zinc/11/59/06/563115906.db2.gz HJVUWJYDFMMKJE-HXUWFJFHSA-N -1 0 430.457 2.683 1 30 IFEFRM CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCS(=O)(=O)[O-] ZINC000049781438 563139533 /nfs/dbraw/zinc/13/95/33/563139533.db2.gz QEBKYJGIZZWWER-UHFFFAOYSA-N -1 0 435.449 2.567 1 30 IFEFRM O=C[C@H](CC(=O)[O-])NS(=O)(=O)c1ccccc1OCCc1cccc2ccccc21 ZINC000003976375 562940280 /nfs/dbraw/zinc/94/02/80/562940280.db2.gz YJYZLDCHNPNDFU-SFHVURJKSA-N -1 0 427.478 2.782 1 30 IFEFRM C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@@H]3C2)[C@H]1O ZINC000049055530 563137176 /nfs/dbraw/zinc/13/71/76/563137176.db2.gz FHLUNOXZZMCXBM-GFZIYMICSA-N -1 0 441.480 2.993 1 30 in-vitro IFEFRM CC[C@@H](C(=O)[O-])N1Cc2sc(-c3ccn(C#Cc4ccccc4)n3)cc2S1(=O)=O ZINC000095602977 563193376 /nfs/dbraw/zinc/19/33/76/563193376.db2.gz PTTQTIUIJMYLNA-INIZCTEOSA-N -1 0 427.507 2.836 1 30 IFEFRM N#Cc1c(N)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1 ZINC000013488165 562989573 /nfs/dbraw/zinc/98/95/73/562989573.db2.gz XZRDWCFAUFRMAF-FQEVSTJZSA-N -1 0 432.436 2.739 1 30 IFEFRM O=C(NCCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O ZINC000013779387 563006137 /nfs/dbraw/zinc/00/61/37/563006137.db2.gz CUXSRYOPSIUUQD-FQEVSTJZSA-N -1 0 436.395 2.549 1 30 IFEFRM O=C1[N-]C(=O)[C@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465048 563103883 /nfs/dbraw/zinc/10/38/83/563103883.db2.gz KSBCQRGNGOKXNK-SFHVURJKSA-N -1 0 425.409 2.999 1 30 IFEFRM CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000061902750 563147848 /nfs/dbraw/zinc/14/78/48/563147848.db2.gz RAXRCQUUJRHTDE-QHCPKHFHSA-N -1 0 439.537 2.965 3 30 IFEFRM C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)[O-])c4O)[C@H]3C2)[C@H]1O ZINC000071318248 563162101 /nfs/dbraw/zinc/16/21/01/563162101.db2.gz FHLUNOXZZMCXBM-NLMQGBTRSA-N -1 0 441.480 2.993 1 30 IFEFRM CCOC(=O)C(C#N)=N[N-]c1[nH]nc(C)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000084741502 563179058 /nfs/dbraw/zinc/17/90/58/563179058.db2.gz CXPCGQJDDOBNDL-DPWLSMTKSA-N -1 0 435.448 2.786 1 30 IFEFRM