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-])CCCCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000746337621 836175482 /nfs/dbraw/zinc/17/54/82/836175482.db2.gz GKGBGEDLJHLWEA-UHFFFAOYSA-N -1 0 367.427 0.876 20 30 FCEDRM CC(=NNC(=S)NCC(N)=O)c1cc(Br)c(F)cc1[O-] ZINC000746577646 836190701 /nfs/dbraw/zinc/19/07/01/836190701.db2.gz VXHURBKLRHYXBH-UHFFFAOYSA-N -1 0 363.212 0.967 20 30 FCEDRM CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cnn(CC#N)c2)c(F)c1 ZINC000747407298 836241171 /nfs/dbraw/zinc/24/11/71/836241171.db2.gz QFKIDKWHJPSSOJ-UHFFFAOYSA-N -1 0 373.391 0.718 20 30 FCEDRM N#Cc1ccc(CSCC(=O)[N-]S(=O)(=O)N2CCOCC2)cc1 ZINC000747746044 836260318 /nfs/dbraw/zinc/26/03/18/836260318.db2.gz JQNOJDXWRKKFND-UHFFFAOYSA-N -1 0 355.441 0.485 20 30 FCEDRM C[C@H](NC(=O)c1ccoc1)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1 ZINC000750414102 836422303 /nfs/dbraw/zinc/42/23/03/836422303.db2.gz IISNVBXOYSSFJQ-NSHDSACASA-N -1 0 361.379 0.916 20 30 FCEDRM C=C(Cl)CN1CC[C@@H]2CCN(C(=O)CCc3n[nH]c(=O)[n-]c3=O)C[C@@H]21 ZINC001084978905 841979336 /nfs/dbraw/zinc/97/93/36/841979336.db2.gz CNMTVBIIMUIXAC-YPMHNXCESA-N -1 0 367.837 0.891 20 30 FCEDRM C=C(Cl)CN[C@@H]1CN(C(=O)c2n[nH]c(=O)[n-]c2=O)C[C@H]1C(F)(F)F ZINC001099274867 844001122 /nfs/dbraw/zinc/00/11/22/844001122.db2.gz YOPUJESDZQADEB-RNFRBKRXSA-N -1 0 367.715 0.628 20 30 FCEDRM Cc1csc(=O)n1CCC(=O)[N-]S(=O)(=O)c1ccccc1C#N ZINC001115853180 846569787 /nfs/dbraw/zinc/56/97/87/846569787.db2.gz MQJUJFBZGVYTPG-UHFFFAOYSA-N -1 0 351.409 0.985 20 30 FCEDRM C=C[C@H](COC)NC(=O)c1cc(NC(C)=O)ccc1[N-]S(C)(=O)=O ZINC001116648896 846725393 /nfs/dbraw/zinc/72/53/93/846725393.db2.gz JMEANOVXHGLVNC-LLVKDONJSA-N -1 0 355.416 0.947 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)COc1cccnc1 ZINC001142312142 849437290 /nfs/dbraw/zinc/43/72/90/849437290.db2.gz FPJYZIFPZOVFPX-LBPRGKRZSA-N -1 0 365.348 0.003 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C(=O)c1ccccc1 ZINC001142693862 849458401 /nfs/dbraw/zinc/45/84/01/849458401.db2.gz GILOLKSIHSXXGU-NSHDSACASA-N -1 0 362.344 0.412 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)COC1CCCC1 ZINC001146773942 849565263 /nfs/dbraw/zinc/56/52/63/849565263.db2.gz WOAKEABXZUCEPN-LBPRGKRZSA-N -1 0 356.381 0.488 20 30 FCEDRM Cc1nc(C)c(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])s1 ZINC001147246756 849577529 /nfs/dbraw/zinc/57/75/29/849577529.db2.gz DQEQTDWSLBNDIC-VIFPVBQESA-N -1 0 369.405 0.916 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1ccc[nH]c1=S ZINC001147689654 849588822 /nfs/dbraw/zinc/58/88/22/849588822.db2.gz ZNTMALKMONVODO-VIFPVBQESA-N -1 0 367.389 0.527 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1c[nH]c2ncccc12 ZINC001149379139 849637524 /nfs/dbraw/zinc/63/75/24/849637524.db2.gz FAPRGGNXQRGRCJ-LLVKDONJSA-N -1 0 374.359 0.719 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ccc2cc[nH]c2n1 ZINC001151609351 849691307 /nfs/dbraw/zinc/69/13/07/849691307.db2.gz MTRTUEYNBKJOBY-LLVKDONJSA-N -1 0 374.359 0.719 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)c1ncn2ccccc12 ZINC001153043363 849733376 /nfs/dbraw/zinc/73/33/76/849733376.db2.gz JLFVSELZYRRSSM-LLVKDONJSA-N -1 0 374.359 0.491 20 30 FCEDRM N#Cc1cn(CC(=O)NC[C@@H](O)c2cc(F)cc(Cl)c2)c(=O)[n-]c1=O ZINC001156574106 849914908 /nfs/dbraw/zinc/91/49/08/849914908.db2.gz AVBUUELMMLUOFK-GFCCVEGCSA-N -1 0 366.736 0.463 20 30 FCEDRM N#Cc1cn(CCC(=O)NCCOc2cncc(Cl)c2)c(=O)[n-]c1=O ZINC001157618648 849984904 /nfs/dbraw/zinc/98/49/04/849984904.db2.gz DNLJPBXAWLLSEU-UHFFFAOYSA-N -1 0 363.761 0.454 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cc(OC)cc(C#N)n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159647798 850126827 /nfs/dbraw/zinc/12/68/27/850126827.db2.gz ZYMRXMMPJFUYHM-QLJPJBMISA-N -1 0 362.411 0.927 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cccc(C(N)=O)n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159650694 850126866 /nfs/dbraw/zinc/12/68/66/850126866.db2.gz RGQWESQKTFFOAE-RFAUZJTJSA-N -1 0 350.400 0.146 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nccnc1OCC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159652207 850128301 /nfs/dbraw/zinc/12/83/01/850128301.db2.gz TWGVXUKZHCOCRC-MEBBXXQBSA-N -1 0 352.416 0.840 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1ncc(F)cc1[N+](=O)[O-] ZINC001163065542 850349441 /nfs/dbraw/zinc/34/94/41/850349441.db2.gz ITCDNWUVHFYBBC-VIFPVBQESA-N -1 0 370.299 0.649 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])c1ccc(-n2ccnc2)nn1 ZINC001163067821 850350498 /nfs/dbraw/zinc/35/04/98/850350498.db2.gz DHUNVQPBQIVPGF-GFCCVEGCSA-N -1 0 374.363 0.183 20 30 FCEDRM CSc1cnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])nc1 ZINC001163068318 850351595 /nfs/dbraw/zinc/35/15/95/850351595.db2.gz LJLXZPCXTZFJPI-VIFPVBQESA-N -1 0 354.394 0.719 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])c1cc(-c2ncc[nH]2)ccn1 ZINC001163068335 850351873 /nfs/dbraw/zinc/35/18/73/850351873.db2.gz LXVSHETXYZRBOM-GFCCVEGCSA-N -1 0 373.375 0.992 20 30 FCEDRM N#Cc1cnc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c(F)c1 ZINC001163069244 850351970 /nfs/dbraw/zinc/35/19/70/850351970.db2.gz XXUQFJUZIVAUIZ-JTQLQIEISA-N -1 0 350.312 0.613 20 30 FCEDRM Cc1cnc2c(ccnc2N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001163071436 850353061 /nfs/dbraw/zinc/35/30/61/850353061.db2.gz DSMUOVYTGGIORQ-LLVKDONJSA-N -1 0 373.375 0.854 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cc2c(cn1)ncn2C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742663 850662682 /nfs/dbraw/zinc/66/26/82/850662682.db2.gz LYCAQUQFJUOCMA-QLJPJBMISA-N -1 0 361.427 0.933 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nc(OC)ncc1OC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742539 850662696 /nfs/dbraw/zinc/66/26/96/850662696.db2.gz JMKCEOTWWGFMSN-RFAUZJTJSA-N -1 0 368.415 0.459 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cc2nccnc2cn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742253 850662926 /nfs/dbraw/zinc/66/29/26/850662926.db2.gz CUGOHUBWRCORER-QLJPJBMISA-N -1 0 359.411 0.990 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cnc(N(C)C)nc1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170747717 850663974 /nfs/dbraw/zinc/66/39/74/850663974.db2.gz WGHJITKFDZXEPE-MEBBXXQBSA-N -1 0 351.432 0.508 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C1Cc2ccccc2C1 ZINC001178549233 850906606 /nfs/dbraw/zinc/90/66/06/850906606.db2.gz YKUSLBLKRFFHQN-AWEZNQCLSA-N -1 0 374.399 0.944 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CCCC[C@H]1O ZINC001181096417 851089756 /nfs/dbraw/zinc/08/97/56/851089756.db2.gz ZRJJYIJNWBYBHA-AXFHLTTASA-N -1 0 356.381 0.080 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)COC(F)(F)F ZINC001183209031 851232229 /nfs/dbraw/zinc/23/22/29/851232229.db2.gz XSPBMKVNQGATQJ-ZETCQYMHSA-N -1 0 356.259 0.065 20 30 FCEDRM N#C[C@@H](Cc1ccc(O)cc1)C(=O)NC(=N)SCCS(=O)(=O)[O-] ZINC001183614099 851253695 /nfs/dbraw/zinc/25/36/95/851253695.db2.gz XGHZUXCCTXESMS-SNVBAGLBSA-N -1 0 357.413 0.746 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1C=CN=C2N=CC=C21 ZINC001183590749 851254053 /nfs/dbraw/zinc/25/40/53/851254053.db2.gz NUFMSPVRAPKNFP-WDEREUQCSA-N -1 0 374.359 0.082 20 30 FCEDRM CC(C)C[C@H](NC(=O)COc1ccc(OCC(=O)[O-])cc1)C(=O)NO ZINC001183912052 851277207 /nfs/dbraw/zinc/27/72/07/851277207.db2.gz ACHTWFLTOSIQTB-ZDUSSCGKSA-N -1 0 354.359 0.565 20 30 FCEDRM C=C(C)C(=O)NCCCNC(=O)COc1ccc(OCC(=O)[O-])cc1 ZINC001183910798 851277267 /nfs/dbraw/zinc/27/72/67/851277267.db2.gz WZMNLXVIBSIVHV-UHFFFAOYSA-N -1 0 350.371 0.727 20 30 FCEDRM CN(CC(=O)Nc1c(C#N)oc2ccccc21)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185654933 851376954 /nfs/dbraw/zinc/37/69/54/851376954.db2.gz WTUMTFDLYVZZOB-UHFFFAOYSA-N -1 0 351.259 0.792 20 30 FCEDRM C=C(Cl)CN1C[C@@H]2CCN(C(=O)CCCn3c(=O)[n-][nH]c3=O)[C@@H]2C1 ZINC001188413701 851687390 /nfs/dbraw/zinc/68/73/90/851687390.db2.gz ULILPRHVRHJDGV-NWDGAFQWSA-N -1 0 355.826 0.755 20 30 FCEDRM COC(=O)CN1CCC(NS(=O)(=O)c2cc(C#N)ccc2F)CC1 ZINC001190661265 851938587 /nfs/dbraw/zinc/93/85/87/851938587.db2.gz QUUYJWXNYRGLMS-UHFFFAOYSA-N -1 0 355.391 0.613 20 30 FCEDRM C[C@H]1[C@H](NC(=O)c2cccc(C(C)(C)C#N)c2)C(=O)N1S(=O)(=O)[O-] ZINC001190943098 851989325 /nfs/dbraw/zinc/98/93/25/851989325.db2.gz RMCBWYQZTQNFSR-CABZTGNLSA-N -1 0 351.384 0.620 20 30 FCEDRM CCc1cc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nn1C ZINC001191659091 852118620 /nfs/dbraw/zinc/11/86/20/852118620.db2.gz NYMARYNWHOUZIT-LLVKDONJSA-N -1 0 366.380 0.139 20 30 FCEDRM Cc1cc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c(C)n1C ZINC001192447759 852241778 /nfs/dbraw/zinc/24/17/78/852241778.db2.gz SSAVUTSSMQOTFH-GFCCVEGCSA-N -1 0 365.392 0.798 20 30 FCEDRM Cc1c[nH]c(C)c1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001193368777 852414573 /nfs/dbraw/zinc/41/45/73/852414573.db2.gz GBSPEYZSKOHNIV-JTQLQIEISA-N -1 0 351.365 0.788 20 30 FCEDRM N#Cc1c(N)nc(=NC2CC2)n(C(=O)c2cc(O)c([O-])c(Cl)c2)c1N ZINC001193605208 852458562 /nfs/dbraw/zinc/45/85/62/852458562.db2.gz DADFLAPITPBNSZ-UHFFFAOYSA-N -1 0 360.761 0.735 20 30 FCEDRM COCCOCCOCCOCCNC(=O)c1cccc(C#N)c1[O-] ZINC001193657968 852466748 /nfs/dbraw/zinc/46/67/48/852466748.db2.gz NXJUKHRHMMDWEN-UHFFFAOYSA-N -1 0 352.387 0.690 20 30 FCEDRM COC(=O)[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(Cl)ccc1C#N ZINC001196697719 852999071 /nfs/dbraw/zinc/99/90/71/852999071.db2.gz IEWRVEDLNHYUIX-JTQLQIEISA-N -1 0 360.775 0.896 20 30 FCEDRM N#CCCCN1C(=O)C[C@@]2(CCCN(S(=O)(=O)c3ncc[n-]3)C2)C1=O ZINC001278799700 862486549 /nfs/dbraw/zinc/48/65/49/862486549.db2.gz LGXSFBOMHWNBDA-OAHLLOKOSA-N -1 0 365.415 0.243 20 30 FCEDRM N#Cc1ccc(C(=O)CO[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1 ZINC001206490968 853694133 /nfs/dbraw/zinc/69/41/33/853694133.db2.gz CTWNVJPMXGETCV-HNNXBMFYSA-N -1 0 368.411 0.346 20 30 FCEDRM N#Cc1cc(Cl)cc(-n2c(N)c(N)c(OS(=O)(=O)[O-])nc2=N)c1 ZINC001210535769 854117234 /nfs/dbraw/zinc/11/72/34/854117234.db2.gz COUVHPYVFXYDMZ-UHFFFAOYSA-N -1 0 356.751 0.223 20 30 FCEDRM CN(C)S(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cccc(C#N)c3[O-])[C@@H]2C1 ZINC001279079340 862631031 /nfs/dbraw/zinc/63/10/31/862631031.db2.gz NMUSFNYLMQJYGT-GXTWGEPZSA-N -1 0 364.427 0.217 20 30 FCEDRM C#CCN1CC[C@]2(CCCN2S(=O)(=O)c2ccc(C(=O)[O-])cc2)C1=O ZINC001279230296 862775641 /nfs/dbraw/zinc/77/56/41/862775641.db2.gz GSHVGEKUTXBZHP-QGZVFWFLSA-N -1 0 362.407 0.774 20 30 FCEDRM C#CCN1CC[C@@]2(CCN(S(=O)(=O)c3ccc(C(=O)[O-])cc3)C2)C1=O ZINC001279231189 862776255 /nfs/dbraw/zinc/77/62/55/862776255.db2.gz NJHSZAQWOFIBTF-KRWDZBQOSA-N -1 0 362.407 0.631 20 30 FCEDRM N[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c1ccsc1 ZINC001221383328 856557835 /nfs/dbraw/zinc/55/78/35/856557835.db2.gz ZUHVQPBFKSNKTB-ZJUUUORDSA-N -1 0 369.405 0.291 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])OCc1ccc(S(N)(=O)=O)cc1 ZINC001223014325 856889600 /nfs/dbraw/zinc/88/96/00/856889600.db2.gz PZBRNHHEYIERIQ-GFCCVEGCSA-N -1 0 365.429 0.310 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])OCc1nc(C(=O)OC)cs1 ZINC001223013533 856889882 /nfs/dbraw/zinc/88/98/82/856889882.db2.gz QKFARGRESJZEOR-SECBINFHSA-N -1 0 351.402 0.905 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])OC1N=NC(=O)N1c1ccccc1 ZINC001228130853 857192440 /nfs/dbraw/zinc/19/24/40/857192440.db2.gz GPUDIXGKKNYYJT-GFCCVEGCSA-N -1 0 355.372 0.811 20 30 FCEDRM N#Cc1ccc([N+](=O)[O-])cc1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001228923365 857239743 /nfs/dbraw/zinc/23/97/43/857239743.db2.gz QKZLGBCDMARTRW-ZDUSSCGKSA-N -1 0 371.371 0.434 20 30 FCEDRM C/C(=N\O)c1ccccc1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001229736648 857285246 /nfs/dbraw/zinc/28/52/46/857285246.db2.gz GGGAKWJCVJMQQV-HKJJFUAXSA-N -1 0 358.416 0.852 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1ccc2ncn(C)c(=O)c2c1 ZINC001233774472 857390553 /nfs/dbraw/zinc/39/05/53/857390553.db2.gz VEEAAKOZWHPPAN-GFCCVEGCSA-N -1 0 354.384 0.771 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1cccc2[nH]c(=O)c(=O)[nH]c21 ZINC001234546942 857408357 /nfs/dbraw/zinc/40/83/57/857408357.db2.gz CSSBDNMMINRNDG-SECBINFHSA-N -1 0 356.356 0.054 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1cccc(S(C)(=O)=O)c1 ZINC001234543709 857408434 /nfs/dbraw/zinc/40/84/34/857408434.db2.gz LFUZXTKVLQPTGF-GFCCVEGCSA-N -1 0 350.414 0.928 20 30 FCEDRM CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1 ZINC001251793252 857752155 /nfs/dbraw/zinc/75/21/55/857752155.db2.gz HQQRPJXYHKBYRR-CYBMUJFWSA-N -1 0 364.427 0.614 20 30 FCEDRM Cc1ccc(S(=O)(=O)OCc2cn(CCOCCC(=O)[O-])nn2)cc1 ZINC001254091082 857940311 /nfs/dbraw/zinc/94/03/11/857940311.db2.gz YUVSDELATBWWSM-UHFFFAOYSA-N -1 0 369.399 0.983 20 30 FCEDRM C=CC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N(CC)C2=O)C(=O)[O-] ZINC001256559794 858089025 /nfs/dbraw/zinc/08/90/25/858089025.db2.gz HGYXKEMOVRQEFD-LLVKDONJSA-N -1 0 352.368 0.610 20 30 FCEDRM N#Cc1ccc(CS(=O)(=O)[N-]c2ncnc3c2ncn3CCO)cc1 ZINC001260038422 858326684 /nfs/dbraw/zinc/32/66/84/858326684.db2.gz FSSDBRKMQLAFEI-UHFFFAOYSA-N -1 0 358.383 0.632 20 30 FCEDRM C#CCCN1CCC[C@H](NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)C1=O ZINC001260218543 858355516 /nfs/dbraw/zinc/35/55/16/858355516.db2.gz AUDAAJXJLNUHSZ-ZDUSSCGKSA-N -1 0 368.386 0.817 20 30 FCEDRM C=CCN1CCC[C@H](NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)C1=O ZINC001260219412 858356955 /nfs/dbraw/zinc/35/69/55/858356955.db2.gz IYAKXVVWDTXCKO-LBPRGKRZSA-N -1 0 356.375 0.979 20 30 FCEDRM N#CC1(NC(=O)[C@@]23C[C@@H]2CCN3C(=O)C[N-]C(=O)C(F)(F)F)CCC1 ZINC001274887906 860863388 /nfs/dbraw/zinc/86/33/88/860863388.db2.gz AWEHCKPBMFWVFA-LKFCYVNXSA-N -1 0 358.320 0.218 20 30 FCEDRM C#CCN1CC2(CN(C(=O)c3cc(F)c(F)c([O-])c3F)C2)OCC1=O ZINC001274892992 860864774 /nfs/dbraw/zinc/86/47/74/860864774.db2.gz AEMXTQOMQNPNMS-UHFFFAOYSA-N -1 0 354.284 0.496 20 30 FCEDRM Cn1cc(CN2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ncc[n-]2)cc1C#N ZINC001279835260 863092187 /nfs/dbraw/zinc/09/21/87/863092187.db2.gz YMBRHXNDSMSFBC-OKILXGFUSA-N -1 0 360.443 0.657 20 30 FCEDRM COc1c[nH]nc1NC(=O)C[C@H](C)N=C1NS(=O)(=O)c2ccccc21 ZINC001300167125 866211836 /nfs/dbraw/zinc/21/18/36/866211836.db2.gz AKWJEQFQLUQDEC-VIFPVBQESA-N -1 0 363.399 0.874 20 30 FCEDRM N#Cc1cn(CCNC(=O)C(F)(F)c2ccc(F)cc2)c(=O)[n-]c1=O ZINC001301210701 866255548 /nfs/dbraw/zinc/25/55/48/866255548.db2.gz DCNUXKGNBQLHJA-UHFFFAOYSA-N -1 0 352.272 0.868 20 30 FCEDRM N#Cc1ccnnc1N1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC001307098315 866643537 /nfs/dbraw/zinc/64/35/37/866643537.db2.gz LBVOEUPNHYHXRG-UHFFFAOYSA-N -1 0 364.353 0.303 20 30 FCEDRM C#CCSCCn1nnnc1N1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1 ZINC001352340076 867103019 /nfs/dbraw/zinc/10/30/19/867103019.db2.gz QMVGJGGTCLDQBK-GFCCVEGCSA-N -1 0 362.381 0.687 20 30 FCEDRM COC[C@H](C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1 ZINC001318467362 867672744 /nfs/dbraw/zinc/67/27/44/867672744.db2.gz KRKSZUPAPAQXKO-WCQYABFASA-N -1 0 365.411 0.392 20 30 FCEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)c1cncc(-n2ccnn2)c1 ZINC001321307727 868428125 /nfs/dbraw/zinc/42/81/25/868428125.db2.gz VFOHORCWUDUXRU-UHFFFAOYSA-N -1 0 354.351 0.653 20 30 FCEDRM C=CC[C@@H](NC(=O)c1ccc(S(=O)(=O)NCCOC)cc1)C(=O)[O-] ZINC001321657467 868557779 /nfs/dbraw/zinc/55/77/79/868557779.db2.gz ICZLYNLWHWXDIB-CYBMUJFWSA-N -1 0 356.400 0.370 20 30 FCEDRM CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1cn(CC(=O)[O-])nn1 ZINC001322680702 868906098 /nfs/dbraw/zinc/90/60/98/868906098.db2.gz BDBURLBLSWHOGA-UHFFFAOYSA-N -1 0 351.392 0.216 20 30 FCEDRM N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@H](O)CN2CCCC2=O)c(F)c1 ZINC001322899081 868984445 /nfs/dbraw/zinc/98/44/45/868984445.db2.gz UHOGIPZLESEIBQ-JTQLQIEISA-N -1 0 359.354 0.098 20 30 FCEDRM Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)[N-]S(=O)(=O)C(F)F ZINC001323314409 869143946 /nfs/dbraw/zinc/14/39/46/869143946.db2.gz DCNCVWNCTNRCDX-UHFFFAOYSA-N -1 0 357.342 0.819 20 30 FCEDRM CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)c2cccc(C#N)c2C)CC1 ZINC001324112558 869476537 /nfs/dbraw/zinc/47/65/37/869476537.db2.gz NOCJADHDNBGJHB-UHFFFAOYSA-N -1 0 350.400 0.005 20 30 FCEDRM N#CC1(CS(=O)(=O)[N-]C(=O)c2cn(C3CCOCC3)nn2)CCC1 ZINC001324186206 869500091 /nfs/dbraw/zinc/50/00/91/869500091.db2.gz IMUBVVXHUXVXBG-UHFFFAOYSA-N -1 0 353.404 0.383 20 30 FCEDRM CC#CCS(=O)(=O)[N-]C(=O)CC1(CC(=O)N2CCOCC2)CCCC1 ZINC001324619209 869637492 /nfs/dbraw/zinc/63/74/92/869637492.db2.gz QMUSQUQONIPIEG-UHFFFAOYSA-N -1 0 370.471 0.655 20 30 FCEDRM N#Cc1cccc(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCS(=O)(=O)C2)c1 ZINC001327851438 871111096 /nfs/dbraw/zinc/11/10/96/871111096.db2.gz QVQNHHBQRHBOSG-LBPRGKRZSA-N -1 0 356.425 0.578 20 30 FCEDRM N#Cc1cccc(CS(=O)(=O)N[C@@H](Cn2cc(Cl)cn2)C(=O)[O-])c1 ZINC001330674254 872758143 /nfs/dbraw/zinc/75/81/43/872758143.db2.gz HGYPODUUUWASHA-ZDUSSCGKSA-N -1 0 368.802 0.981 20 30 FCEDRM CSc1[n-]c(=O)c(C(=O)N2CCN(Cc3nc[nH]n3)CC2)cc1C#N ZINC001332709434 873625361 /nfs/dbraw/zinc/62/53/61/873625361.db2.gz CTJGPBYKMPMYCY-UHFFFAOYSA-N -1 0 359.415 0.457 20 30 FCEDRM C#CCCCCC(=O)N(C)[C@@H](CNc1ccnc(-c2nnn[n-]2)n1)C1CC1 ZINC001573282835 946700613 /nfs/dbraw/zinc/70/06/13/946700613.db2.gz BIMDNBZWVIHLSV-AWEZNQCLSA-N -1 0 368.445 0.921 20 30 FCEDRM C#CCOCCC(=O)N[C@@H]1CN(c2ccnc(-c3nnn[n-]3)n2)CC1(C)C ZINC001573286599 946811887 /nfs/dbraw/zinc/81/18/87/946811887.db2.gz FYRDGPOPEMDJQI-GFCCVEGCSA-N -1 0 370.417 0.028 20 30 FCEDRM C#Cc1ccc(C(=O)N[C@@H](C)CN(C)c2ccnc(-c3nnn[n-]3)n2)nc1 ZINC001573286809 946821995 /nfs/dbraw/zinc/82/19/95/946821995.db2.gz BJADOSTVDIRQFM-NSHDSACASA-N -1 0 363.385 0.288 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F ZINC001602685871 971283407 /nfs/dbraw/zinc/28/34/07/971283407.db2.gz JCUSJXPMOBLEMA-ZDUSSCGKSA-N -1 0 362.308 0.290 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 ZINC001602686005 971284308 /nfs/dbraw/zinc/28/43/08/971284308.db2.gz NFJZKRBLTBFVEP-UHFFFAOYSA-N -1 0 373.818 0.348 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC001602686029 971285050 /nfs/dbraw/zinc/28/50/50/971285050.db2.gz ODWMCBZQEWVAGY-UHFFFAOYSA-N -1 0 368.434 0.269 20 30 FCEDRM C[C@H]1CCCC[C@H]1NC(=O)NC(=O)Cn1cnc(-c2nnn[n-]2)c1C#N ZINC000824937793 946998440 /nfs/dbraw/zinc/99/84/40/946998440.db2.gz RGUUJXGVKMTWPJ-VHSXEESVSA-N -1 0 357.378 0.339 20 30 FCEDRM C#CCN(CC(=O)[O-])S(=O)(=O)N=[S@](=O)(c1ccccc1)N(C)C ZINC001602699677 971317861 /nfs/dbraw/zinc/31/78/61/971317861.db2.gz YPIPMASMEOWYHZ-JOCHJYFZSA-N -1 0 359.429 0.255 20 30 FCEDRM C=C1CCC(C(=O)N(C)C[C@@H](O)CNc2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573296739 947054721 /nfs/dbraw/zinc/05/47/21/947054721.db2.gz ZDMNHQTVTRVFKJ-ZDUSSCGKSA-N -1 0 372.433 0.056 20 30 FCEDRM C[C@H](C#N)C(=O)N[C@@H](CNc1ccnc(-c2nnn[n-]2)n1)C1CCCCC1 ZINC001573573125 947119306 /nfs/dbraw/zinc/11/93/06/947119306.db2.gz MQKYHQGKRQMIPN-YPMHNXCESA-N -1 0 369.433 0.715 20 30 FCEDRM C=CC(C)(C)CC(=O)N1CC[C@@H](CNc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573304506 947137571 /nfs/dbraw/zinc/13/75/71/947137571.db2.gz ABTGKZKUMXEIDN-LBPRGKRZSA-N -1 0 356.434 0.941 20 30 FCEDRM C[C@@H](C#N)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccnc(-c2nnn[n-]2)n1 ZINC001573575370 947139422 /nfs/dbraw/zinc/13/94/22/947139422.db2.gz XZESUEBTNBTFSP-YEJSDXFRSA-N -1 0 353.390 0.432 20 30 FCEDRM C[C@@H](C#N)C(=O)N[C@H]1CCN(c2nc(-c3nnn[n-]3)c(Cl)s2)C1 ZINC001573577454 947167895 /nfs/dbraw/zinc/16/78/95/947167895.db2.gz PSIVZFFOSSUHNG-BQBZGAKWSA-N -1 0 352.811 0.831 20 30 FCEDRM C=C(Cl)C[C@H](NC(=O)[C@H]1CCCN(CC(=O)[O-])C1=O)C(=O)OCC ZINC001602712552 971357088 /nfs/dbraw/zinc/35/70/88/971357088.db2.gz TZSBXOMMULENKT-MNOVXSKESA-N -1 0 360.794 0.500 20 30 FCEDRM C=CCCC(=O)NC1(CO)CCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573327946 947400560 /nfs/dbraw/zinc/40/05/60/947400560.db2.gz OPAKDKAXBMLMEZ-UHFFFAOYSA-N -1 0 358.406 0.070 20 30 FCEDRM C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@](CC)(C(=O)[O-])C2)C1=O ZINC001602722713 971388333 /nfs/dbraw/zinc/38/83/33/971388333.db2.gz IYCYLPWEEYQSOA-MRXNPFEDSA-N -1 0 351.359 0.067 20 30 FCEDRM C=CCCc1ccccc1NC(=O)Cn1cc(-c2nnn[n-]2)c(=O)[nH]c1=O ZINC001573341936 947535169 /nfs/dbraw/zinc/53/51/69/947535169.db2.gz RLDFBRXTSYVMQJ-UHFFFAOYSA-N -1 0 367.369 0.886 20 30 FCEDRM C=CCOCCCC(=O)N1CCC[C@@H](Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573348185 947582203 /nfs/dbraw/zinc/58/22/03/947582203.db2.gz NQRLJNDPRRWQRO-CYBMUJFWSA-N -1 0 372.433 0.464 20 30 FCEDRM CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC)C(=O)[O-] ZINC001602735296 971418053 /nfs/dbraw/zinc/41/80/53/971418053.db2.gz XXHMWLWAQPXDBS-NEPJUHHUSA-N -1 0 370.402 0.816 20 30 FCEDRM C[C@H](N1CCN(c2cnc(C#N)c(-c3nnn[n-]3)n2)CC1)C(F)(F)F ZINC001575249269 949092585 /nfs/dbraw/zinc/09/25/85/949092585.db2.gz YQESOKJNNWYHCK-QMMMGPOBSA-N -1 0 353.312 0.601 20 30 FCEDRM N#Cc1nc(NC(=O)C[C@H]2COc3ccccc3O2)[n-]c1-c1nn[nH]n1 ZINC001570957739 949906845 /nfs/dbraw/zinc/90/68/45/949906845.db2.gz YOXWTESPIICWJJ-QMMMGPOBSA-N -1 0 352.314 0.630 20 30 FCEDRM N#Cc1ncc(N2CCC(CO)(C(F)(F)F)CC2)nc1-c1nnn[n-]1 ZINC001570963304 950072870 /nfs/dbraw/zinc/07/28/70/950072870.db2.gz LQQZUNHPOJVWBF-UHFFFAOYSA-N -1 0 354.296 0.670 20 30 FCEDRM C[C@]1(C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)COc2ccccc2O1 ZINC001575614653 950545181 /nfs/dbraw/zinc/54/51/81/950545181.db2.gz LGSUAWCSVKQVFP-OAHLLOKOSA-N -1 0 352.314 0.630 20 30 FCEDRM N#Cc1cc(C(=O)N2CCCN(c3ccnc(-c4nnn[n-]4)n3)CC2)c[nH]1 ZINC001571009549 951211436 /nfs/dbraw/zinc/21/14/36/951211436.db2.gz NCQXRXJXTIDGMU-UHFFFAOYSA-N -1 0 364.373 0.209 20 30 FCEDRM CS(=O)(=O)Cc1cccc(CNc2cnc(C#N)c(-c3nnn[n-]3)n2)c1 ZINC001571069385 952028987 /nfs/dbraw/zinc/02/89/87/952028987.db2.gz HCEGIYLJTDNSCS-UHFFFAOYSA-N -1 0 370.398 0.685 20 30 FCEDRM CC(C)(CNc1cnc(C#N)c(-c2nnn[n-]2)n1)[C@@H]1COCC12OCCO2 ZINC001571094763 952278907 /nfs/dbraw/zinc/27/89/07/952278907.db2.gz XMGHMNCGKDAAPF-NSHDSACASA-N -1 0 372.389 0.356 20 30 FCEDRM CN(C)S(=O)(=O)c1ccc(N(C)C(=O)[C@](C)(C#N)CC(=O)[O-])cc1 ZINC001593676083 953928455 /nfs/dbraw/zinc/92/84/55/953928455.db2.gz JEABIFVSWPJSQJ-HNNXBMFYSA-N -1 0 353.400 0.904 20 30 FCEDRM CN(C)CCN(CC(=O)[O-])C(=O)c1cc(S(=O)(=O)CC#N)ccc1F ZINC001593699432 954098551 /nfs/dbraw/zinc/09/85/51/954098551.db2.gz GXZVDYNBVFUQOT-UHFFFAOYSA-N -1 0 371.390 0.211 20 30 FCEDRM COC(=O)C1CC2(C1)CN([C@@H](C(N)=O)c1ccc(C#N)cc1)C[C@@H]2C(=O)[O-] ZINC001593818793 955012263 /nfs/dbraw/zinc/01/22/63/955012263.db2.gz BZTDHONDRNBVTH-YYHKSVKZSA-N -1 0 371.393 0.670 20 30 FCEDRM COC(=O)C1CC2(C1)CN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@@H]2C(=O)[O-] ZINC001593826973 955110930 /nfs/dbraw/zinc/11/09/30/955110930.db2.gz YSCWRZGBPMPISY-DILZAHMFSA-N -1 0 373.431 0.051 20 30 FCEDRM 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ZINC001274794360 1211127063 /nfs/dbraw/zinc/12/70/63/1211127063.db2.gz CCXMYYFZGSQREF-UHFFFAOYSA-N -1 0 369.299 0.880 20 30 FCEDRM C=CCC[C@@H](C(=O)N[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1O)c1ccccc1 ZINC001221198859 1225266039 /nfs/dbraw/zinc/26/60/39/1225266039.db2.gz LLFYUZJITVEBAU-OAGGEKHMSA-N -1 0 371.441 0.922 20 30 FCEDRM Cn1[n-]c(C(=O)N2CCC[C@]3(CC(=O)N(CCCC#N)C3=O)C2)cc1=O ZINC001274989367 1211162703 /nfs/dbraw/zinc/16/27/03/1211162703.db2.gz JVKAZRSIJOUMHZ-KRWDZBQOSA-N -1 0 359.386 0.411 20 30 FCEDRM N#CC1(C(=O)N2C[C@H]3C[C@@H](C2)N3C(=O)c2ccncc2[O-])CCOCC1 ZINC001275390008 1211229696 /nfs/dbraw/zinc/22/96/96/1211229696.db2.gz NHJFJXDRKGXVRL-BETUJISGSA-N -1 0 356.382 0.533 20 30 FCEDRM COc1ccc(CCCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)cc1 ZINC001221319906 1225296653 /nfs/dbraw/zinc/29/66/53/1225296653.db2.gz GUIILBIKGSZTTO-UHFFFAOYSA-N -1 0 371.397 0.761 20 30 FCEDRM C=CCn1cc(C(=O)N2C[C@@H](C)[C@H](NC(=O)c3[nH]nc(C)c3[O-])C2)nn1 ZINC000949156096 1212309292 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/nfs/dbraw/zinc/01/28/20/1216012820.db2.gz XRLMEDPQGRLLOG-VWYCJHECSA-N -1 0 359.386 0.501 20 30 FCEDRM C[C@@H]1[C@@H](NC(=O)c2c[n-]n3c2nccc3=O)CCN1c1cnc(C#N)cn1 ZINC001051093618 1216396226 /nfs/dbraw/zinc/39/62/26/1216396226.db2.gz GSJBUZQOWLYUSJ-MFKMUULPSA-N -1 0 364.369 0.081 20 30 FCEDRM N#CCCN1CCN(C(=O)C2=NN(c3ccc(F)cc3)C(=O)CC2=O)CC1 ZINC000827483488 1216610274 /nfs/dbraw/zinc/61/02/74/1216610274.db2.gz MJGOARXSDKSVRW-UHFFFAOYSA-N -1 0 371.372 0.545 20 30 FCEDRM N#Cc1cn(C2CN(C(=O)N[C@H]3CCOC4(CCC4)C3)C2)c(=O)[n-]c1=O ZINC001223782142 1225736016 /nfs/dbraw/zinc/73/60/16/1225736016.db2.gz IEHZUHQGEQCIAC-LBPRGKRZSA-N -1 0 359.386 0.489 20 30 FCEDRM C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CC[C@]2(CCN(Cc3n[nH]c(=O)[n-]3)C2)C1 ZINC001041736815 1217358736 /nfs/dbraw/zinc/35/87/36/1217358736.db2.gz YYPGVQPVIVCAPM-YEWWUXTCSA-N -1 0 361.446 0.916 20 30 FCEDRM C[C@@H]1CN(C(=O)Cn2c(=O)[n-][nH]c2=O)C[C@H]1Nc1ncc(C#N)cc1F ZINC001043277388 1217627638 /nfs/dbraw/zinc/62/76/38/1217627638.db2.gz TVBKPBZRIAGQNF-LDYMZIIASA-N -1 0 361.337 0.054 20 30 FCEDRM CCO[C@@H]1CN(C(=O)c2n[nH]c(C)c2[O-])C[C@H]1CNc1ccc(C#N)nn1 ZINC001047834252 1218187217 /nfs/dbraw/zinc/18/72/17/1218187217.db2.gz TUUJWLGPESPOCC-DGCLKSJQSA-N -1 0 371.401 0.675 20 30 FCEDRM Cc1ccc(OCCCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)cc1 ZINC001225669528 1225819286 /nfs/dbraw/zinc/81/92/86/1225819286.db2.gz FSWUGQPDUSMENF-UHFFFAOYSA-N -1 0 371.397 0.897 20 30 FCEDRM N#Cc1ccc([O-])c(NC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000748411055 1218723073 /nfs/dbraw/zinc/72/30/73/1218723073.db2.gz VXXZZOAAXMJKKO-AWEZNQCLSA-N -1 0 358.398 0.383 20 30 FCEDRM Cc1cc(N2C[C@@H](CNC(=O)c3n[nH]c(=O)[n-]c3=O)[C@H](C)C2)c(C#N)cn1 ZINC001053245114 1218876645 /nfs/dbraw/zinc/87/66/45/1218876645.db2.gz AVIPOTXHZZBDPU-BXKDBHETSA-N -1 0 369.385 0.360 20 30 FCEDRM C[C@@H]1CN(C(=O)Cn2c(=O)[n-][nH]c2=O)C[C@H]1CNc1ccc(C#N)nc1 ZINC001054423317 1218921891 /nfs/dbraw/zinc/92/18/91/1218921891.db2.gz XQOXHSCAGXIJGK-GHMZBOCLSA-N -1 0 357.374 0.163 20 30 FCEDRM C[C@@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)C[C@H]1CNc1ccc(C#N)nc1 ZINC001054507921 1218934539 /nfs/dbraw/zinc/93/45/39/1218934539.db2.gz IUERWHRBLFPBOC-VXGBXAGGSA-N -1 0 368.397 0.573 20 30 FCEDRM N#Cc1cnc(N2[C@@H]3CC[C@H]2[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C3)c(F)c1 ZINC001055257900 1219020084 /nfs/dbraw/zinc/02/00/84/1219020084.db2.gz XSZKBMSDCVRUTL-MIMYLULJSA-N -1 0 371.332 0.228 20 30 FCEDRM Cc1n[nH]c(C(=O)N[C@]23CCC[C@H]2CN(c2cncc(C#N)n2)C3)c1[O-] ZINC001055523563 1219066846 /nfs/dbraw/zinc/06/68/46/1219066846.db2.gz DOGDUEKUQINUCY-GTNSWQLSSA-N -1 0 353.386 0.874 20 30 FCEDRM N#Cc1cnccc1N1C[C@@H]2CCC[C@]2(NC(=O)c2n[nH]c(=O)[n-]c2=O)C1 ZINC001055593430 1219092711 /nfs/dbraw/zinc/09/27/11/1219092711.db2.gz XCMBEACQEGDOQB-GTNSWQLSSA-N -1 0 367.369 0.338 20 30 FCEDRM CCCCC[C@H](C)Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)[N-]C(=O)NC1=O ZINC001227473374 1225875936 /nfs/dbraw/zinc/87/59/36/1225875936.db2.gz IYPNATMABFHVPT-ZETCQYMHSA-N -1 0 365.346 0.674 20 30 FCEDRM Cc1cc(C)cc(CCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c1 ZINC001228216872 1225902079 /nfs/dbraw/zinc/90/20/79/1225902079.db2.gz HAJRFVDDCYLBMN-UHFFFAOYSA-N -1 0 355.398 0.979 20 30 FCEDRM N#Cc1ccc(CC(=O)[N-]S(=O)(=O)c2ccc(CNC(N)=O)cc2)cc1 ZINC000750401646 1219926339 /nfs/dbraw/zinc/92/63/39/1219926339.db2.gz VVHZLOZIBFJRPZ-UHFFFAOYSA-N -1 0 372.406 0.774 20 30 FCEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)c2cccc(OCC(N)=O)c2)c1 ZINC000750414167 1219929735 /nfs/dbraw/zinc/92/97/35/1219929735.db2.gz JLWBZAFENHQXLW-UHFFFAOYSA-N -1 0 373.390 0.682 20 30 FCEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)c2cccc(-n3cnnn3)c2)c1 ZINC000750419006 1219932424 /nfs/dbraw/zinc/93/24/24/1219932424.db2.gz ZWSMKQSCFZNJMV-UHFFFAOYSA-N -1 0 368.378 0.794 20 30 FCEDRM CCOCCCNC(=O)C(C#N)=C([O-])c1nnn(Cc2cc(C)no2)c1C ZINC000796742608 1221033670 /nfs/dbraw/zinc/03/36/70/1221033670.db2.gz ULWLSVGGTJKYKI-AWEZNQCLSA-N -1 0 374.401 0.797 20 30 FCEDRM Cn1c2ncc(C([O-])=C(C#N)C(=O)NC3CCCCC3)cc2c(=O)[nH]c1=O ZINC000781041039 1221047740 /nfs/dbraw/zinc/04/77/40/1221047740.db2.gz YPWZLTAXMRPBSK-ZDUSSCGKSA-N -1 0 369.381 0.805 20 30 FCEDRM N#Cc1cn(CCNC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)c(=O)[n-]c1=O ZINC001230468511 1226081995 /nfs/dbraw/zinc/08/19/95/1226081995.db2.gz OPOACWRQLBAWEP-BFHYXJOUSA-N -1 0 373.413 0.467 20 30 FCEDRM C=CCn1c(-c2cc(=O)[nH][n-]2)nnc1N1CCC(C(=O)N(C)C(C)C)CC1 ZINC001121561970 1222193232 /nfs/dbraw/zinc/19/32/32/1222193232.db2.gz WCPAIDUILHYEHW-UHFFFAOYSA-N -1 0 373.461 0.771 20 30 FCEDRM CCn1c2cc(F)ccc2nc1NC(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC001137852304 1222440421 /nfs/dbraw/zinc/44/04/21/1222440421.db2.gz UFVMHGOXKUPLOW-UHFFFAOYSA-N -1 0 356.317 0.968 20 30 FCEDRM CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC001151061481 1222914352 /nfs/dbraw/zinc/91/43/52/1222914352.db2.gz YEMLWWPOCUDPIK-UHFFFAOYSA-N -1 0 365.390 0.146 20 30 FCEDRM CC(C)(C(=O)N1CCC(O)(c2nnn[n-]2)CC1)c1cc(F)cc(C#N)c1 ZINC001155516360 1223037540 /nfs/dbraw/zinc/03/75/40/1223037540.db2.gz RPQZSFPYSMNKKV-UHFFFAOYSA-N -1 0 358.377 0.998 20 30 FCEDRM N#Cc1cn(CC(=O)NC2(Cc3ccccc3)CCOCC2)c(=O)[n-]c1=O ZINC001158042242 1223087569 /nfs/dbraw/zinc/08/75/69/1223087569.db2.gz SCCCNPPQZZOIQN-UHFFFAOYSA-N -1 0 368.393 0.729 20 30 FCEDRM N#Cc1cn(CCC(=O)N[C@H]2CCN(c3ccccc3F)C2)c(=O)[n-]c1=O ZINC001160511794 1223163147 /nfs/dbraw/zinc/16/31/47/1223163147.db2.gz OVOXHQQLUXLQRQ-ZDUSSCGKSA-N -1 0 371.372 0.745 20 30 FCEDRM C=CCNC(=O)N1CC2(C1)CN(Cc1ccc(C(=O)[O-])cc1)C(=O)CO2 ZINC001276499518 1223391127 /nfs/dbraw/zinc/39/11/27/1223391127.db2.gz UXBNFCHOTKSMIJ-UHFFFAOYSA-N -1 0 359.382 0.694 20 30 FCEDRM C=CCCOCC(=O)N[C@@H]1CN(Cc2cc(=O)n3[n-]ccc3n2)C[C@H]1C ZINC001211420556 1223740626 /nfs/dbraw/zinc/74/06/26/1223740626.db2.gz KMVRUROFNSOFOO-UKRRQHHQSA-N -1 0 359.430 0.552 20 30 FCEDRM C[C@@H]1[C@@H](NC(=O)c2c[n-]n3c2nccc3=O)CCN1C(=O)C#CC1CC1 ZINC000988052032 1249313834 /nfs/dbraw/zinc/31/38/34/1249313834.db2.gz DDGKIPPRQSTPQL-RISCZKNCSA-N -1 0 353.382 0.155 20 30 FCEDRM 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1278051183 /nfs/dbraw/zinc/05/11/83/1278051183.db2.gz JQELXFGTJDQDLJ-SECBINFHSA-N -1 0 369.414 0.929 20 30 FCEDRM CSc1ccc(CNC(=O)[C@H](C)n2cnc(-c3nnn[n-]3)n2)cc1C#N ZINC001580232440 1278052128 /nfs/dbraw/zinc/05/21/28/1278052128.db2.gz JQELXFGTJDQDLJ-VIFPVBQESA-N -1 0 369.414 0.929 20 30 FCEDRM Cc1cc(Sc2c(-c3nnn[n-]3)c(=O)n(C)c(=O)n2C)ccc1C#N ZINC001581044741 1279284092 /nfs/dbraw/zinc/28/40/92/1279284092.db2.gz NSCOCISPJANXDW-UHFFFAOYSA-N -1 0 355.383 0.595 20 30 FCEDRM Cc1cccc(OC[C@H](O)CNc2cnc(C#N)c(-c3nnn[n-]3)n2)c1 ZINC001581247138 1279523819 /nfs/dbraw/zinc/52/38/19/1279523819.db2.gz YPOWMQUSJZWQFK-LLVKDONJSA-N -1 0 352.358 0.689 20 30 FCEDRM CC(C)N(Cc1ccccc1)C(=O)Cn1c(N)nc(-c2nnn[n-]2)c1C#N ZINC001603330976 1287357644 /nfs/dbraw/zinc/35/76/44/1287357644.db2.gz PBFAYYXBDGFMFH-UHFFFAOYSA-N -1 0 365.401 0.954 20 30 FCEDRM Cc1[nH]nc(Br)c1C(=O)Nc1nc(C#N)c(-c2nn[nH]n2)[n-]1 ZINC001581390389 1279820064 /nfs/dbraw/zinc/82/00/64/1279820064.db2.gz SNSYNFXLSINDHK-UHFFFAOYSA-N -1 0 363.139 0.508 20 30 FCEDRM Cn1c(=O)[nH]c(N[C@H]2Cc3ccc(C#N)cc3C2)c(-c2nnn[n-]2)c1=O ZINC001581748223 1280452127 /nfs/dbraw/zinc/45/21/27/1280452127.db2.gz SWCPTOXCSSFFRF-NSHDSACASA-N -1 0 350.342 0.117 20 30 FCEDRM N#CCSCC(=O)NCC1=CCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001581858315 1280607423 /nfs/dbraw/zinc/60/74/23/1280607423.db2.gz ABCKXDONXIVKMB-UHFFFAOYSA-N -1 0 371.430 0.166 20 30 FCEDRM N#Cc1nc(NC(=O)CC[C@@H]2CC[C@H](C3OCCO3)O2)[n-]c1-c1nn[nH]n1 ZINC001581860017 1280611964 /nfs/dbraw/zinc/61/19/64/1280611964.db2.gz HDPYNLMHAROETF-WCBMZHEXSA-N -1 0 374.361 0.101 20 30 FCEDRM N#Cc1c(-c2nnn[n-]2)nc(N)n1Cc1ccc(N2CCOCC2)cc1 ZINC001581860527 1280612475 /nfs/dbraw/zinc/61/24/75/1280612475.db2.gz FMNLPCLTTLZUAV-UHFFFAOYSA-N -1 0 351.374 0.402 20 30 FCEDRM N#Cc1nc(NC(=O)[C@]2([C@@H]3CCCCO3)CCCO2)[n-]c1-c1nn[nH]n1 ZINC001581860288 1280612620 /nfs/dbraw/zinc/61/26/20/1280612620.db2.gz TUWZPVNAZOBNDP-ZUZCIYMTSA-N -1 0 358.362 0.518 20 30 FCEDRM N#Cc1ccc(CNS(=O)(=O)c2cccnc2-c2nnn[n-]2)cc1F ZINC001581872136 1280626847 /nfs/dbraw/zinc/62/68/47/1280626847.db2.gz MBRSWBFTNYIEGK-UHFFFAOYSA-N -1 0 359.346 0.751 20 30 FCEDRM N#Cc1ccc(N2CCC[C@H](Nc3ccnc(-c4nnn[n-]4)n3)C2=O)cc1 ZINC001581871455 1280627212 /nfs/dbraw/zinc/62/72/12/1280627212.db2.gz VLKGVGHPPLWFJQ-ZDUSSCGKSA-N -1 0 361.369 0.558 20 30 FCEDRM N#Cc1nc(NC(=O)[C@@H]2CCCN2c2ccc(-c3nn[nH]n3)cc2)[n-]c1C#N ZINC001581879180 1280634143 /nfs/dbraw/zinc/63/41/43/1280634143.db2.gz SLAXTLVFXRCFAE-AWEZNQCLSA-N -1 0 374.368 0.941 20 30 FCEDRM N#Cc1ncc(N[C@@H]2CC(=O)N(c3ccccc3F)C2)nc1-c1nnn[n-]1 ZINC001581882583 1280642982 /nfs/dbraw/zinc/64/29/82/1280642982.db2.gz DHFZQDOKWRGUNT-SECBINFHSA-N -1 0 365.332 0.885 20 30 FCEDRM N#Cc1ncc(N2CCN(C(=O)c3ccccc3)CC2)nc1-c1nnn[n-]1 ZINC001581882441 1280643493 /nfs/dbraw/zinc/64/34/93/1280643493.db2.gz YYLJVOGUWJNEGV-UHFFFAOYSA-N -1 0 361.369 0.491 20 30 FCEDRM N#Cc1ncc(NC[C@H](O)COc2cccc(F)c2)nc1-c1nnn[n-]1 ZINC001581882560 1280645689 /nfs/dbraw/zinc/64/56/89/1280645689.db2.gz CWFZAQCEUWEWOT-JTQLQIEISA-N -1 0 356.321 0.519 20 30 FCEDRM N#Cc1ncc(NC[C@H](Cc2ccc(F)cc2)C(N)=O)nc1-c1nnn[n-]1 ZINC001581883131 1280646055 /nfs/dbraw/zinc/64/60/55/1280646055.db2.gz OZUWLPHXYYZVCE-JTQLQIEISA-N -1 0 367.348 0.424 20 30 FCEDRM N#Cc1ncc(N[C@@H]2CCN(C(=O)C3CCCC3)C2)nc1-c1nnn[n-]1 ZINC001581883250 1280647706 /nfs/dbraw/zinc/64/77/06/1280647706.db2.gz STKYRHDGFRFMSI-LLVKDONJSA-N -1 0 353.390 0.731 20 30 FCEDRM CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(C#N)cc1)C(=O)[O-] ZINC001603840928 1287514644 /nfs/dbraw/zinc/51/46/44/1287514644.db2.gz KMEKZRFUQXWJJF-AWEZNQCLSA-N -1 0 374.397 0.020 20 30 FCEDRM C[C@@H](COc1ccccc1F)NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001583224076 1282078882 /nfs/dbraw/zinc/07/88/82/1282078882.db2.gz HQDKOLPZINVTPK-NSHDSACASA-N -1 0 360.345 0.933 20 30 FCEDRM CN(Cc1ccn(-c2ccccc2)n1)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC001584103891 1282134721 /nfs/dbraw/zinc/13/47/21/1282134721.db2.gz RZIQRKLQDAJBMB-UHFFFAOYSA-N -1 0 364.365 0.665 20 30 FCEDRM N#Cc1cn(CCNC(=O)c2occc2Br)c(=O)[n-]c1=O ZINC001585296167 1282219362 /nfs/dbraw/zinc/21/93/62/1282219362.db2.gz PZNBTRXEKDJQRV-UHFFFAOYSA-N -1 0 353.132 0.606 20 30 FCEDRM N#Cc1cn(CCNC(=O)Cc2ccc(Cl)c(F)c2)c(=O)[n-]c1=O ZINC001585296404 1282221447 /nfs/dbraw/zinc/22/14/47/1282221447.db2.gz UIEQNQGDQICUSW-UHFFFAOYSA-N -1 0 350.737 0.972 20 30 FCEDRM N#Cc1cn(CCNC(=O)COc2ccc3c(c2)CCC3)c(=O)[n-]c1=O ZINC001633545508 1282253952 /nfs/dbraw/zinc/25/39/52/1282253952.db2.gz FDYDDQQLYSDUAY-UHFFFAOYSA-N -1 0 354.366 0.504 20 30 FCEDRM N#Cc1cn(CCNC(=O)Cc2ccc(F)c(Cl)c2)c(=O)[n-]c1=O ZINC001633550454 1282254877 /nfs/dbraw/zinc/25/48/77/1282254877.db2.gz RIWWBIXMVSSWPE-UHFFFAOYSA-N -1 0 350.737 0.972 20 30 FCEDRM CC(=O)c1cccc(O[C@H](C)C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c1 ZINC001633550049 1282254943 /nfs/dbraw/zinc/25/49/43/1282254943.db2.gz JHWPIYIQRWBCBB-GFCCVEGCSA-N -1 0 370.365 0.607 20 30 FCEDRM C#C[C@H](C)N(C)c1nnc(-c2c[nH]nc2-c2nnn[n-]2)n1C[C@@H]1CCOC1 ZINC001588326532 1282418393 /nfs/dbraw/zinc/41/83/93/1282418393.db2.gz OKUDESHSNOQAOJ-QWRGUYRKSA-N -1 0 368.405 0.343 20 30 FCEDRM C#C[C@H](CCC)NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1 ZINC001588327518 1282419456 /nfs/dbraw/zinc/41/94/56/1282419456.db2.gz KPAHAEGGTCEJAD-SECBINFHSA-N -1 0 350.360 0.855 20 30 FCEDRM C#CCC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)CCC1 ZINC001588335629 1282426813 /nfs/dbraw/zinc/42/68/13/1282426813.db2.gz SPPMWSZPSJUSLF-UHFFFAOYSA-N -1 0 362.371 0.999 20 30 FCEDRM C#CCCCC(=O)N1CC[C@H](C)[C@@H](CNc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588335890 1282429227 /nfs/dbraw/zinc/42/92/27/1282429227.db2.gz BOSKKNRZYZMXJQ-KBPBESRZSA-N -1 0 368.445 0.779 20 30 FCEDRM C#CCN(Cc1ccc(F)cc1)C(=O)[C@@H](C)n1cnc(-c2nnn[n-]2)n1 ZINC001588351037 1282445735 /nfs/dbraw/zinc/44/57/35/1282445735.db2.gz ZCEKIMQCXCGBTE-LLVKDONJSA-N -1 0 354.349 0.820 20 30 FCEDRM C#CCO[C@H](C)C(=O)N[C@H]1CCCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001588354836 1282449589 /nfs/dbraw/zinc/44/95/89/1282449589.db2.gz AXMHSDQOCZRYKO-OLZOCXBDSA-N -1 0 370.417 0.170 20 30 FCEDRM C#CCO[C@@H](C)C(=O)N[C@@H](CNc1ccnc(-c2nnn[n-]2)n1)CC(C)C ZINC001588354992 1282450974 /nfs/dbraw/zinc/45/09/74/1282450974.db2.gz CVXGCCJVTYOTFF-QWHCGFSZSA-N -1 0 372.433 0.060 20 30 FCEDRM C#CCO[C@@H](C)C(=O)N(C)C1CCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001588358288 1282469056 /nfs/dbraw/zinc/46/90/56/1282469056.db2.gz QHPVIQXNYRUMQL-LBPRGKRZSA-N -1 0 370.417 0.122 20 30 FCEDRM C#CCOCCC(=O)N(C)CC(C)(C)CNc1ccnc(-c2nnn[n-]2)n1 ZINC001588360059 1282475889 /nfs/dbraw/zinc/47/58/89/1282475889.db2.gz HDTFHFGURNNMJV-UHFFFAOYSA-N -1 0 372.433 0.015 20 30 FCEDRM C#CCO[C@@H](C)C(=O)N[C@H]1CCN(c2ccnc(-c3nnn[n-]3)n2)[C@@H]1CC ZINC001588359823 1282476016 /nfs/dbraw/zinc/47/60/16/1282476016.db2.gz CMYUJFHSSQWBSL-RWMBFGLXSA-N -1 0 370.417 0.169 20 30 FCEDRM C#CCOCCC(=O)N1CCC[C@@H]1CN(C)c1ccnc(-c2nnn[n-]2)n1 ZINC001588359717 1282477152 /nfs/dbraw/zinc/47/71/52/1282477152.db2.gz XAPSOOUDVPMVDY-CYBMUJFWSA-N -1 0 370.417 0.124 20 30 FCEDRM C#CCO[C@@H](C)C(=O)Nc1c(-c2nnn[n-]2)nnn1Cc1ccccc1 ZINC001588359710 1282477168 /nfs/dbraw/zinc/47/71/68/1282477168.db2.gz ALRMBUFGFXANIO-NSHDSACASA-N -1 0 352.358 0.483 20 30 FCEDRM C#CCn1ccc(CN(CC)S(=O)(=O)c2cccnc2-c2nnn[n-]2)n1 ZINC001588364137 1282489834 /nfs/dbraw/zinc/48/98/34/1282489834.db2.gz WDAYDRBGGGCVND-UHFFFAOYSA-N -1 0 372.414 0.302 20 30 FCEDRM C#Cc1ccc(C(=O)N2C[C@@H](C)[C@H](Nc3ccnc(-c4nnn[n-]4)n3)C2)cc1 ZINC001588364869 1282491259 /nfs/dbraw/zinc/49/12/59/1282491259.db2.gz OEEGFTFBZXUDCN-IUODEOHRSA-N -1 0 374.408 0.633 20 30 FCEDRM C#Cc1ccc(C(=O)N(C)CCCNc2ccnc(-c3nnn[n-]3)n2)cc1 ZINC001588365239 1282492230 /nfs/dbraw/zinc/49/22/30/1282492230.db2.gz QPWWHZXDZUHJBW-UHFFFAOYSA-N -1 0 362.397 0.634 20 30 FCEDRM C=C(C)[C@H](CC(=O)N[C@@H]1CCN(c2ccnc(-c3nnn[n-]3)n2)C1)OCC ZINC001588402913 1282500737 /nfs/dbraw/zinc/50/07/37/1282500737.db2.gz PIMHXERPWRVKBR-OLZOCXBDSA-N -1 0 372.433 0.723 20 30 FCEDRM C=C(C)CCC(=O)N[C@H]1CCN(c2ccnc(-c3nnn[n-]3)n2)C[C@@H]1O ZINC001588415054 1282504212 /nfs/dbraw/zinc/50/42/12/1282504212.db2.gz BEAVRCPYKMHKNR-RYUDHWBXSA-N -1 0 358.406 0.069 20 30 FCEDRM C=C[C@@](C)(CCOC)C(=O)NC[C@H](C)N(C)c1ccnc(-c2nnn[n-]2)n1 ZINC001588496581 1282525718 /nfs/dbraw/zinc/52/57/18/1282525718.db2.gz SQMYIFAWYRJPOS-SJCJKPOMSA-N -1 0 374.449 0.826 20 30 FCEDRM C=C[C@@](C)(O)CC(=O)N1CCC(CNc2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001588500144 1282532527 /nfs/dbraw/zinc/53/25/27/1282532527.db2.gz RLCBPABAOIIDHG-QGZVFWFLSA-N -1 0 372.433 0.056 20 30 FCEDRM C=C[C@@H](C)O[N-]C(=O)CS(=O)(=O)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001588518454 1282555499 /nfs/dbraw/zinc/55/54/99/1282555499.db2.gz CPFSCBBGBCMGDJ-SNVBAGLBSA-N -1 0 351.388 0.404 20 30 FCEDRM C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)Cc1ccc(-c2nn[nH]n2)cc1 ZINC001588525282 1282557886 /nfs/dbraw/zinc/55/78/86/1282557886.db2.gz FOOFOZJKCCIGTG-LBPRGKRZSA-N -1 0 351.388 0.706 20 30 FCEDRM C=CC[C@H](C(=O)NCCNc1ccnc(-c2nnn[n-]2)n1)c1ccccc1 ZINC001588529561 1282561244 /nfs/dbraw/zinc/56/12/44/1282561244.db2.gz 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CC(C)NC(=O)C(=O)N1CCN([C@H](C(=O)[O-])c2cccc(C#N)c2)CC1 ZINC000826971685 601309902 /nfs/dbraw/zinc/30/99/02/601309902.db2.gz NWKRXANQGITNDR-HNNXBMFYSA-N -1 0 358.398 0.353 20 30 FCEDRM Cn1ccnc(N2CCN([C@H](C(=O)[O-])c3cccc(C#N)c3)CC2)c1=O ZINC000833059547 601322572 /nfs/dbraw/zinc/32/25/72/601322572.db2.gz RAVCTUADRVIQCW-HNNXBMFYSA-N -1 0 353.382 0.600 20 30 FCEDRM CC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000829051021 601344044 /nfs/dbraw/zinc/34/40/44/601344044.db2.gz ZEKNJOOVRKEZGE-CXAGYDPISA-N -1 0 359.338 0.948 20 30 FCEDRM CC[C@@]1(C)NC(=O)N(CC(=O)O[C@H](C(=O)[O-])c2cccc(C#N)c2)C1=O ZINC000829051024 601344100 /nfs/dbraw/zinc/34/41/00/601344100.db2.gz ZEKNJOOVRKEZGE-SUMWQHHRSA-N -1 0 359.338 0.948 20 30 FCEDRM Cn1cc(S(N)(=O)=O)cc1C(=O)O[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000833054841 601346152 /nfs/dbraw/zinc/34/61/52/601346152.db2.gz ZHKMOZAVFGGYHW-CYBMUJFWSA-N -1 0 363.351 0.527 20 30 FCEDRM N#Cc1cccc([C@@H](OC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C(=O)[O-])c1 ZINC000833077071 601351433 /nfs/dbraw/zinc/35/14/33/601351433.db2.gz KWMIWLKGACEDOR-OAHLLOKOSA-N -1 0 357.278 0.997 20 30 FCEDRM N#Cc1ccccc1N1CCC(NC(=O)Cn2cc(C(=O)[O-])nn2)CC1 ZINC000833074718 601422050 /nfs/dbraw/zinc/42/20/50/601422050.db2.gz AFFDDVLPTZRFKR-UHFFFAOYSA-N -1 0 354.370 0.633 20 30 FCEDRM C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](CC(=O)[O-])C2CC2)c1 ZINC000767076061 601523805 /nfs/dbraw/zinc/52/38/05/601523805.db2.gz LNBYPFGHHHUYKW-CQSZACIVSA-N -1 0 350.396 0.581 20 30 FCEDRM C[C@H](CC(=O)NCC(C)(C)C(=O)[O-])/N=C1/NS(=O)(=O)c2ccccc21 ZINC000827235605 601708175 /nfs/dbraw/zinc/70/81/75/601708175.db2.gz YTRWKUDLQBCZTA-SNVBAGLBSA-N -1 0 367.427 0.731 20 30 FCEDRM C[C@@H](Oc1ccccc1C#N)C(=O)NC1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000827895417 601714724 /nfs/dbraw/zinc/71/47/24/601714724.db2.gz IZDQPXWGWOOVOR-LLVKDONJSA-N -1 0 366.395 0.474 20 30 FCEDRM C=CCNS(=O)(=O)c1cc(C(=O)N2CC[C@](F)(C(=O)[O-])C2)ccc1F ZINC000825692557 601714898 /nfs/dbraw/zinc/71/48/98/601714898.db2.gz XNNVLBVOAVKAGA-OAHLLOKOSA-N -1 0 374.365 0.929 20 30 FCEDRM CC[C@@H](NC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O)C(=O)[O-] ZINC000818278701 601750743 /nfs/dbraw/zinc/75/07/43/601750743.db2.gz QLEWWFHYQIWNGL-CHWSQXEVSA-N -1 0 358.354 0.743 20 30 FCEDRM C[C@@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)C(=O)[O-] ZINC000827547213 601791489 /nfs/dbraw/zinc/79/14/89/601791489.db2.gz SNYYNMDCBSBIPB-DZGCQCFKSA-N -1 0 351.428 0.747 20 30 FCEDRM C[C@H](CC(=O)N(CC#N)CC(=O)[O-])NS(=O)(=O)c1cccnc1Cl ZINC000827219465 602169770 /nfs/dbraw/zinc/16/97/70/602169770.db2.gz ZNWVXSQEYWWYMO-SECBINFHSA-N -1 0 374.806 0.229 20 30 FCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000818054037 602183911 /nfs/dbraw/zinc/18/39/11/602183911.db2.gz WDRISMCUZFGVQD-GXFFZTMASA-N -1 0 351.384 0.301 20 30 FCEDRM C[C@@H](Oc1ccc(C=c2sc(=C(C#N)C#N)n(C)c2=O)cc1)C(=O)[O-] ZINC000827890298 602200926 /nfs/dbraw/zinc/20/09/26/602200926.db2.gz PLAGVHZMRPEFJV-SNVBAGLBSA-N -1 0 355.375 0.325 20 30 FCEDRM C#CCNC(=O)CN1CCCN(C(=O)c2cccc(NC(=O)[O-])c2)CC1 ZINC000736079136 602448341 /nfs/dbraw/zinc/44/83/41/602448341.db2.gz IBOANSJFWZXGAG-UHFFFAOYSA-N -1 0 358.398 0.674 20 30 FCEDRM N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCCN(C(=O)[O-])C2)cc1 ZINC000739118844 603212132 /nfs/dbraw/zinc/21/21/32/603212132.db2.gz XIJMKHHAYFYEQJ-CQSZACIVSA-N -1 0 365.411 0.732 20 30 FCEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC(C)(C)CC(=O)[O-] ZINC000827753307 604292621 /nfs/dbraw/zinc/29/26/21/604292621.db2.gz BBVVTJHWVGIHRK-SNVBAGLBSA-N -1 0 353.400 0.595 20 30 FCEDRM N#Cc1ncn(CC(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)n1 ZINC000833078431 604298652 /nfs/dbraw/zinc/29/86/52/604298652.db2.gz JXZMUPGTDWLPQT-LBPRGKRZSA-N -1 0 364.159 0.854 20 30 FCEDRM C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000827755835 604307323 /nfs/dbraw/zinc/30/73/23/604307323.db2.gz UFBSMGSJACODTK-COPLHBTASA-N -1 0 365.411 0.404 20 30 FCEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC(C)(C)C(=O)[O-] ZINC000827753377 604310277 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N#C[C@@]1(F)CCN(C(=O)C(=O)Nc2sc3c(c2C(=O)[O-])CCOC3)C1 ZINC001601058364 1286623641 /nfs/dbraw/zinc/62/36/41/1286623641.db2.gz RIKMMFHYBGDINT-HNNXBMFYSA-N -1 0 367.358 0.922 20 30 FCEDRM N#CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2C(=O)[O-])CC1 ZINC001601060865 1286624367 /nfs/dbraw/zinc/62/43/67/1286624367.db2.gz NJBKIGCAZOWEBP-UHFFFAOYSA-N -1 0 355.347 0.270 20 30 FCEDRM N#CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2C(=O)[O-])CC1 ZINC001601061524 1286624872 /nfs/dbraw/zinc/62/48/72/1286624872.db2.gz VRBDLTVYHCZRBK-UHFFFAOYSA-N -1 0 372.790 0.180 20 30 FCEDRM N#CC[C@@]1(O)CCN(C(=O)C(=O)N2CCc3cccc(C(=O)[O-])c3C2)C1 ZINC001601062921 1286625226 /nfs/dbraw/zinc/62/52/26/1286625226.db2.gz PAXHXWBJILASLM-GOSISDBHSA-N -1 0 357.366 0.147 20 30 FCEDRM N#CCCN1CCN(C(=O)Nc2ccc(CC(=O)NCC(=O)[O-])cc2)CC1 ZINC001601067864 1286625615 /nfs/dbraw/zinc/62/56/15/1286625615.db2.gz QZDFJVUHZUYRKE-UHFFFAOYSA-N -1 0 373.413 0.493 20 30 FCEDRM N#CCCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1 ZINC001601068205 1286625731 /nfs/dbraw/zinc/62/57/31/1286625731.db2.gz LXZVPBWOHUXUIF-UHFFFAOYSA-N -1 0 368.371 0.513 20 30 FCEDRM N#CCCCS(=O)(=O)c1ccc(C(=O)NC[C@H](O)CC(=O)[O-])cc1 ZINC001601066517 1286625997 /nfs/dbraw/zinc/62/59/97/1286625997.db2.gz GCGHECQFZCLDCG-GFCCVEGCSA-N -1 0 354.384 0.329 20 30 FCEDRM N#CCN(CC(=O)[O-])C(=O)CC1(CC(=O)N2CCOCC2)CCCC1 ZINC001601070308 1286626294 /nfs/dbraw/zinc/62/62/94/1286626294.db2.gz YKHRYCVJBNDSOA-UHFFFAOYSA-N -1 0 351.403 0.623 20 30 FCEDRM N#CCCN1CCN(C(=O)C(=O)N2CCC[C@H](CCC(=O)[O-])C2)CC1 ZINC001601067958 1286626396 /nfs/dbraw/zinc/62/63/96/1286626396.db2.gz XCGKFHKGKDDSKY-CQSZACIVSA-N -1 0 350.419 0.148 20 30 FCEDRM N#CCCc1ccc(S(=O)(=O)N2CC(n3cc(C(=O)[O-])nn3)C2)cc1 ZINC001601068514 1286626543 /nfs/dbraw/zinc/62/65/43/1286626543.db2.gz DJKGGHLRNGCALR-UHFFFAOYSA-N -1 0 361.383 0.678 20 30 FCEDRM N#CCN(CCC(=O)[O-])C(=O)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC001601071792 1286626836 /nfs/dbraw/zinc/62/68/36/1286626836.db2.gz IBWIJRCKFNTCFP-UHFFFAOYSA-N -1 0 362.342 0.872 20 30 FCEDRM N#CCOc1ccc(CC(=O)N2CC[C@@H](n3cc(C(=O)[O-])nn3)C2)cc1 ZINC001601073570 1286627980 /nfs/dbraw/zinc/62/79/80/1286627980.db2.gz CFBCTYCXDQWKDD-CYBMUJFWSA-N -1 0 355.354 0.895 20 30 FCEDRM N#CCOc1ccc(CNC(=O)C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cc1 ZINC001601073729 1286628393 /nfs/dbraw/zinc/62/83/93/1286628393.db2.gz KRAHOCDKUOSGHT-JKSUJKDBSA-N -1 0 371.393 0.774 20 30 FCEDRM N#CCc1cccc(NC(=O)N2CCN([C@]3(C(=O)[O-])CCOC3)CC2)n1 ZINC001601077972 1286628803 /nfs/dbraw/zinc/62/88/03/1286628803.db2.gz LOFDTGYZJVFLKL-QGZVFWFLSA-N -1 0 359.386 0.541 20 30 FCEDRM N#Cc1c(Br)cccc1OCC(=O)N1CC[C@@](O)(C(=O)[O-])C1 ZINC001601080127 1286628969 /nfs/dbraw/zinc/62/89/69/1286628969.db2.gz XLUICTWIDYKRSD-AWEZNQCLSA-N -1 0 369.171 0.748 20 30 FCEDRM N#CCn1c(=O)c2ccccc2nc1CN1CCC([C@@H](O)C(=O)[O-])CC1 ZINC001601078827 1286629001 /nfs/dbraw/zinc/62/90/01/1286629001.db2.gz CYXIHGJPTNERTL-MRXNPFEDSA-N -1 0 356.382 0.578 20 30 FCEDRM N#CCc1ccc(S(=O)(=O)NCCC(=O)NCCC(=O)[O-])c(Cl)c1 ZINC001601078083 1286629066 /nfs/dbraw/zinc/62/90/66/1286629066.db2.gz UVWWHMRMYQTNTQ-UHFFFAOYSA-N -1 0 373.818 0.665 20 30 FCEDRM N#C[C@]12CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C[C@H]1CS(=O)(=O)C2 ZINC001601079866 1286629638 /nfs/dbraw/zinc/62/96/38/1286629638.db2.gz OWEZWRGXCLOCKJ-XHDPSFHLSA-N -1 0 352.412 0.418 20 30 FCEDRM N#CCc1cccc(S(=O)(=O)N[C@H](CCC2OCCO2)C(=O)[O-])c1 ZINC001601077496 1286629738 /nfs/dbraw/zinc/62/97/38/1286629738.db2.gz CTOMUUQOLIEHOJ-CYBMUJFWSA-N -1 0 354.384 0.637 20 30 FCEDRM N#Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)[nH]1 ZINC001601093970 1286632204 /nfs/dbraw/zinc/63/22/04/1286632204.db2.gz KJVFICRZVMEIKP-KGXJWFGYSA-N -1 0 351.384 0.427 20 30 FCEDRM N#Cc1ccc(CN2CC[C@H](N3C(=O)N[C@H](CCC(=O)[O-])C3=O)C2=O)cc1 ZINC001601100975 1286632364 /nfs/dbraw/zinc/63/23/64/1286632364.db2.gz TZMLZRXUHZNPOU-KGLIPLIRSA-N -1 0 370.365 0.444 20 30 FCEDRM N#Cc1cc(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])ccc1Br ZINC001601090937 1286632611 /nfs/dbraw/zinc/63/26/11/1286632611.db2.gz BFURLKCEDXAZRX-QMMMGPOBSA-N -1 0 363.189 0.435 20 30 FCEDRM N#Cc1ccc(CN2CC[C@@H](N3C(=O)N[C@H](CCC(=O)[O-])C3=O)C2=O)cc1 ZINC001601100976 1286632686 /nfs/dbraw/zinc/63/26/86/1286632686.db2.gz TZMLZRXUHZNPOU-ZIAGYGMSSA-N -1 0 370.365 0.444 20 30 FCEDRM N#Cc1ccc(N2CC[C@H](C(=O)N3C[C@H](O)C[C@H](C(=O)[O-])C3)C2)c(F)c1 ZINC001601105325 1286633422 /nfs/dbraw/zinc/63/34/22/1286633422.db2.gz WWJPBKMFQVGKJN-MELADBBJSA-N -1 0 361.373 0.818 20 30 FCEDRM N#Cc1ccc(N2C[C@H](C(=O)NCCOCC(=O)[O-])CC2=O)cc1Cl ZINC001601106061 1286634803 /nfs/dbraw/zinc/63/48/03/1286634803.db2.gz MQCDYXRABVHHQF-LLVKDONJSA-N -1 0 365.773 0.782 20 30 FCEDRM N#Cc1ccc(N2C[C@@H](C(=O)NCCOCC(=O)[O-])CC2=O)cc1Cl ZINC001601106062 1286635122 /nfs/dbraw/zinc/63/51/22/1286635122.db2.gz MQCDYXRABVHHQF-NSHDSACASA-N -1 0 365.773 0.782 20 30 FCEDRM N#Cc1ccc(N2C[C@@H](C(=O)N[C@@H](CO)C(=O)[O-])CC2=O)cc1Cl ZINC001601106194 1286635342 /nfs/dbraw/zinc/63/53/42/1286635342.db2.gz OXJTWLHNCSBMPN-CABZTGNLSA-N -1 0 351.746 0.126 20 30 FCEDRM N#Cc1ccc(N2CCN(S(=O)(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)cn1 ZINC001601105700 1286635475 /nfs/dbraw/zinc/63/54/75/1286635475.db2.gz DBBFDUNLXXTOCN-VDISTLRHSA-N -1 0 350.400 0.268 20 30 FCEDRM N#Cc1ccc(S(=O)(=O)NCCC(=O)NCCC(=O)[O-])c(Cl)c1 ZINC001601111808 1286637038 /nfs/dbraw/zinc/63/70/38/1286637038.db2.gz NTGSRQKWSHGAGX-UHFFFAOYSA-N -1 0 359.791 0.471 20 30 FCEDRM N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCC(=O)[O-])c(F)c1 ZINC001601112480 1286638259 /nfs/dbraw/zinc/63/82/59/1286638259.db2.gz YSYZOMYNIQHHIH-LLVKDONJSA-N -1 0 355.347 0.051 20 30 FCEDRM N#Cc1cccc(C(=O)N[C@H]2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)n1 ZINC001601114512 1286638296 /nfs/dbraw/zinc/63/82/96/1286638296.db2.gz BYDBJGJRPYVKDT-CSJGVYOVSA-N -1 0 363.395 0.494 20 30 FCEDRM N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2cc(C(=O)[O-])ccn2)cc1 ZINC001601112218 1286638317 /nfs/dbraw/zinc/63/83/17/1286638317.db2.gz WDPKGHGDNQSAIF-UHFFFAOYSA-N -1 0 360.351 0.568 20 30 FCEDRM N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C(N)=O)C2)c(C(=O)[O-])c1 ZINC001601112832 1286638739 /nfs/dbraw/zinc/63/87/39/1286638739.db2.gz QHJGCFHERCAZAQ-MNOVXSKESA-N -1 0 351.384 0.579 20 30 FCEDRM N#Cc1cccc(NC(=O)C(=O)NC[C@H](O)CC(=O)[O-])c1Br ZINC001601122143 1286638909 /nfs/dbraw/zinc/63/89/09/1286638909.db2.gz FSPBDYBYSDXQTM-MRVPVSSYSA-N -1 0 370.159 0.211 20 30 FCEDRM N#Cc1cccc([C@@H](C(=O)[O-])N2CCN(C(=O)CN3CCOCC3)CC2)c1 ZINC001601118923 1286639141 /nfs/dbraw/zinc/63/91/41/1286639141.db2.gz MPKQEBVIVTYLCH-SFHVURJKSA-N -1 0 372.425 0.160 20 30 FCEDRM N#Cc1cccc(-c2cc(C(=O)N3CCNC(=O)[C@@H]3CC(=O)[O-])on2)c1 ZINC001601116302 1286639177 /nfs/dbraw/zinc/63/91/77/1286639177.db2.gz RQXDETIXKZMLBI-ZDUSSCGKSA-N -1 0 354.322 0.629 20 30 FCEDRM N#Cc1ccc2c(c1)CN(C(=O)C(=O)N1CCC([C@H](O)C(=O)[O-])CC1)C2 ZINC001601115147 1286639549 /nfs/dbraw/zinc/63/95/49/1286639549.db2.gz LAQRSJGIEVGSDO-HNNXBMFYSA-N -1 0 357.366 0.085 20 30 FCEDRM N#Cc1cccc([C@H](OC(=O)CC2(n3cnnn3)CCOCC2)C(=O)[O-])c1 ZINC001601118525 1286639568 /nfs/dbraw/zinc/63/95/68/1286639568.db2.gz XAPQPNRLCNSMRF-HNNXBMFYSA-N -1 0 371.353 0.810 20 30 FCEDRM N#Cc1cccc(S(=O)(=O)NCC(=O)NC[C@@H](CC2CC2)C(=O)[O-])c1 ZINC001601121243 1286640074 /nfs/dbraw/zinc/64/00/74/1286640074.db2.gz INFYZPAJEOPXIN-CYBMUJFWSA-N -1 0 365.411 0.454 20 30 FCEDRM N#Cc1cccnc1NCCNC(=O)C(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 ZINC001601128549 1286640380 /nfs/dbraw/zinc/64/03/80/1286640380.db2.gz SANPIONDFVFMGD-UONOGXRCSA-N -1 0 371.397 0.051 20 30 FCEDRM N#Cc1ccccc1N1CCN(C(=O)Cn2cccc(C(=O)[O-])c2=O)CC1 ZINC001601125057 1286640568 /nfs/dbraw/zinc/64/05/68/1286640568.db2.gz DMSVWNGKJNMAEF-UHFFFAOYSA-N -1 0 366.377 0.767 20 30 FCEDRM N#Cc1cccc([C@@H]2C[C@H]2C(=O)NC2(C(=O)[O-])CCS(=O)(=O)CC2)c1 ZINC001601124492 1286640801 /nfs/dbraw/zinc/64/08/01/1286640801.db2.gz NJPJOVPNCFHMSR-UONOGXRCSA-N -1 0 362.407 0.810 20 30 FCEDRM N#Cc1ccncc1N1CCN(CC(=O)NC2(C(=O)[O-])CCCCC2)CC1 ZINC001601128462 1286640819 /nfs/dbraw/zinc/64/08/19/1286640819.db2.gz MNIXUTRJPORHNO-UHFFFAOYSA-N -1 0 371.441 0.979 20 30 FCEDRM N#Cc1ccncc1N1CCN([C@@H]2CCCN(CCC(=O)[O-])C2=O)CC1 ZINC001601128751 1286641004 /nfs/dbraw/zinc/64/10/04/1286641004.db2.gz WFLHPLHVMSKUIP-OAHLLOKOSA-N -1 0 357.414 0.541 20 30 FCEDRM N#Cc1nc(C(=O)[O-])ccc1N1CCCN(CC(=O)N2CCCC2)CC1 ZINC001601132718 1286642688 /nfs/dbraw/zinc/64/26/88/1286642688.db2.gz BOMPXXUEFIYRBT-UHFFFAOYSA-N -1 0 357.414 0.786 20 30 FCEDRM N#Cc1cnc(C(=O)N(CCN2CCOCC2)CC(=O)[O-])c(Cl)c1 ZINC001601128974 1286642735 /nfs/dbraw/zinc/64/27/35/1286642735.db2.gz GHGIBSHMGMKWMF-UHFFFAOYSA-N -1 0 352.778 0.466 20 30 FCEDRM N#Cc1nc(C(=O)[O-])ccc1N1CCC(c2nnc3n2CCNC3)CC1 ZINC001601133259 1286642968 /nfs/dbraw/zinc/64/29/68/1286642968.db2.gz MMGWJNOXKQYEBB-UHFFFAOYSA-N -1 0 353.386 0.730 20 30 FCEDRM N#Cc1ncccc1S(=O)(=O)N1CCC[C@H](n2cc(C(=O)[O-])nn2)C1 ZINC001601135376 1286644123 /nfs/dbraw/zinc/64/41/23/1286644123.db2.gz SOSINMPOXJNZLH-JTQLQIEISA-N -1 0 362.371 0.269 20 30 FCEDRM N#Cc1ncn(CCNS(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)n1 ZINC001601136096 1286644499 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850353111 /nfs/dbraw/zinc/35/31/11/850353111.db2.gz DLKIVHWRVHXTGT-CYBMUJFWSA-N -1 0 372.387 0.962 20 30 FCEDRM CCS(=O)(=O)c1ccc([C@H](C)Nc2[n-]c(=O)n(C)c(=O)c2C#N)cc1 ZINC001163272101 850362871 /nfs/dbraw/zinc/36/28/71/850362871.db2.gz BACKYEVCDFUWKB-JTQLQIEISA-N -1 0 362.411 0.912 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nc(OCC)ncc1F)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170743154 850662788 /nfs/dbraw/zinc/66/27/88/850662788.db2.gz YXUHIZVTYLLGIY-RFAUZJTJSA-N -1 0 370.406 0.979 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cc(C)nc(COC)n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170744289 850662913 /nfs/dbraw/zinc/66/29/13/850662913.db2.gz STUFRKUJRPSNET-BDJLRTHQSA-N -1 0 366.443 0.896 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cnn(CC)c(=O)c1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170748516 850663902 /nfs/dbraw/zinc/66/39/02/850663902.db2.gz HXHHKVYDTVPSRM-MEBBXXQBSA-N -1 0 352.416 0.228 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1ccn2cc(N)nc2c1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170747707 850663913 /nfs/dbraw/zinc/66/39/13/850663913.db2.gz VYXOIKBCDKGTNR-QLJPJBMISA-N -1 0 361.427 0.882 20 30 FCEDRM N#Cc1ccc(C(=O)N2CCC([NH2+]CCOP(=O)([O-])[O-])CC2)cc1 ZINC001173426091 850722560 /nfs/dbraw/zinc/72/25/60/850722560.db2.gz OBBUSOOIOPBUFZ-UHFFFAOYSA-N -1 0 353.315 0.862 20 30 FCEDRM CC(C)=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O ZINC001174788459 850745904 /nfs/dbraw/zinc/74/59/04/850745904.db2.gz HDMNKDSYIFMZDD-ZRPKBAQZSA-N -1 0 369.274 0.546 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CCn1cccc1 ZINC001176941429 850815458 /nfs/dbraw/zinc/81/54/58/850815458.db2.gz OERTZTNOYDLHAO-LBPRGKRZSA-N -1 0 351.365 0.421 20 30 FCEDRM [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CC12CCOCC2 ZINC001179322013 850968991 /nfs/dbraw/zinc/96/89/91/850968991.db2.gz TUSIOSGFBRDMRS-GHMZBOCLSA-N -1 0 368.392 0.346 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C[C@@H]1CCCCO1 ZINC001180416895 851034326 /nfs/dbraw/zinc/03/43/26/851034326.db2.gz LTFBWRONEGQYQO-JQWIXIFHSA-N -1 0 356.381 0.488 20 30 FCEDRM CCOC(=O)C(NC(=O)OC(C)(C)C)=C([O-])n1nc(N)c(C#N)c1N ZINC001181038148 851085673 /nfs/dbraw/zinc/08/56/73/851085673.db2.gz AVLCQASTALMJLI-QMMMGPOBSA-N -1 0 352.351 0.016 20 30 FCEDRM CCOC(=O)c1cc(C#N)c(NC(=O)C2CS(=O)(=O)C2)c(C)c1O ZINC001182815471 851200257 /nfs/dbraw/zinc/20/02/57/851200257.db2.gz YHOMLZNMMFBKKM-UHFFFAOYSA-N -1 0 352.368 0.732 20 30 FCEDRM Cn1c(NC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)nc2cccc(Cl)c21 ZINC001183142502 851228429 /nfs/dbraw/zinc/22/84/29/851228429.db2.gz CMWQUNKYQRHPCC-UHFFFAOYSA-N -1 0 358.745 0.999 20 30 FCEDRM CC(C)C[C@@](C)(O)C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001183973073 851281717 /nfs/dbraw/zinc/28/17/17/851281717.db2.gz LJKCKNHPCWHOQZ-CMPLNLGQSA-N -1 0 358.397 0.326 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)CC(=O)C(F)(F)F ZINC001184467098 851310254 /nfs/dbraw/zinc/31/02/54/851310254.db2.gz NUSYIEWYYUUVQE-QMMMGPOBSA-N -1 0 368.270 0.051 20 30 FCEDRM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1)C(=O)NO ZINC001185340776 851353767 /nfs/dbraw/zinc/35/37/67/851353767.db2.gz KIWJTDZDMBNGMV-UFBFGSQYSA-N -1 0 360.388 0.592 20 30 FCEDRM Cc1cc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cn1C ZINC001188081355 851642713 /nfs/dbraw/zinc/64/27/13/851642713.db2.gz FXECBMDYAGMKNR-LLVKDONJSA-N -1 0 351.365 0.490 20 30 FCEDRM COc1cc(NC(=O)Cn2c(=O)[n-]cc(C#N)c2=O)c(OC)cc1Cl ZINC001189573518 851803738 /nfs/dbraw/zinc/80/37/38/851803738.db2.gz CBXPBTSQYYHHIG-UHFFFAOYSA-N -1 0 364.745 0.718 20 30 FCEDRM CCc1cc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])no1 ZINC001190010350 851853468 /nfs/dbraw/zinc/85/34/68/851853468.db2.gz MYDKLICHABFCKC-SNVBAGLBSA-N -1 0 353.337 0.393 20 30 FCEDRM N#Cc1cc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])ccn1 ZINC001191559272 852098606 /nfs/dbraw/zinc/09/86/06/852098606.db2.gz GNPXOGCDXPNLKH-NSHDSACASA-N -1 0 360.332 0.109 20 30 FCEDRM CNC(=O)c1ccc(S(=O)(=O)[N-]c2c(C#N)cnc3ccnn32)cc1 ZINC001191578492 852102287 /nfs/dbraw/zinc/10/22/87/852102287.db2.gz CCQHKPDEODEOAR-UHFFFAOYSA-N -1 0 356.367 0.761 20 30 FCEDRM Cn1ncc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c1Cl ZINC001191954466 852161884 /nfs/dbraw/zinc/16/18/84/852161884.db2.gz JFXCBJNCOOMXJG-MRVPVSSYSA-N -1 0 372.771 0.230 20 30 FCEDRM N#Cc1ccncc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001192984303 852328997 /nfs/dbraw/zinc/32/89/97/852328997.db2.gz XJLOCTBPSFBEBY-LLVKDONJSA-N -1 0 360.332 0.109 20 30 FCEDRM Cc1ccc(=O)[nH]c1C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001193203707 852385787 /nfs/dbraw/zinc/38/57/87/852385787.db2.gz PLVVKXLHXFGJMI-JTQLQIEISA-N -1 0 365.348 0.252 20 30 FCEDRM COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)c1cccc(C#N)c1[O-] ZINC001193643883 852465061 /nfs/dbraw/zinc/46/50/61/852465061.db2.gz GRHSHQBRMKBERX-ZWNOBZJWSA-N -1 0 350.352 0.494 20 30 FCEDRM COC(=O)c1cc(S(=O)(=O)[N-]c2c(C#N)cnn2C)c(C)cc1O ZINC001195345930 852746870 /nfs/dbraw/zinc/74/68/70/852746870.db2.gz UYDKYNSSERMRIV-UHFFFAOYSA-N -1 0 350.356 0.893 20 30 FCEDRM N#C[C@@H]1CN(C(=O)c2cc(-n3ncc(=O)[n-]c3=O)ccc2Cl)CCO1 ZINC001197999046 853201418 /nfs/dbraw/zinc/20/14/18/853201418.db2.gz MEBINURAIUOOJH-SNVBAGLBSA-N -1 0 361.745 0.351 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)c1cncn1CCF ZINC001198048849 853210955 /nfs/dbraw/zinc/21/09/55/853210955.db2.gz UYUGXSWEFWOWQT-JTQLQIEISA-N -1 0 370.343 0.009 20 30 FCEDRM C#CCCN1CCC[C@@H](NS(=O)(=O)c2ccccc2C(=O)[O-])C1=O ZINC001198807214 853322237 /nfs/dbraw/zinc/32/22/37/853322237.db2.gz CCEARHQUSQFENI-CYBMUJFWSA-N -1 0 350.396 0.677 20 30 FCEDRM CC(C)n1ccnc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001199416680 853421209 /nfs/dbraw/zinc/42/12/09/853421209.db2.gz YSCPVZYSMKOQAA-SNVBAGLBSA-N -1 0 366.380 0.620 20 30 FCEDRM C=CCNC(=O)Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O ZINC001202558588 853568336 /nfs/dbraw/zinc/56/83/36/853568336.db2.gz BIBMBDUAJUUGJG-UHFFFAOYSA-N -1 0 356.279 0.286 20 30 FCEDRM C=C(C)CN1C(=O)C[C@@]2(CCCN(S(=O)(=O)c3ncc[n-]3)C2)C1=O ZINC001278801796 862490121 /nfs/dbraw/zinc/49/01/21/862490121.db2.gz XEQUEEOPJPHMAN-OAHLLOKOSA-N -1 0 352.416 0.516 20 30 FCEDRM C[C@@]1([N-]C(=O)C(F)(F)F)CCN(S(=O)(=O)c2cncc(C#N)c2)C1 ZINC001213478756 854634268 /nfs/dbraw/zinc/63/42/68/854634268.db2.gz PCRLBIZLSHSFJM-GFCCVEGCSA-N -1 0 362.333 0.785 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])OCc1nc(C(=O)OCC)no1 ZINC001222960023 856886834 /nfs/dbraw/zinc/88/68/34/856886834.db2.gz JLULKICLZFSEKC-SECBINFHSA-N -1 0 350.349 0.222 20 30 FCEDRM COc1ccc(C#N)c(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])c1 ZINC001226792040 857125979 /nfs/dbraw/zinc/12/59/79/857125979.db2.gz VSPJKOUBYAAPBZ-CQSZACIVSA-N -1 0 356.400 0.534 20 30 FCEDRM CC(C)C[C@H](C)Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)[N-]C(=O)NC1=O ZINC001227473334 857161898 /nfs/dbraw/zinc/16/18/98/857161898.db2.gz HTJASCABMTTWGO-LURJTMIESA-N -1 0 351.319 0.140 20 30 FCEDRM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nnc(Cl)cc1C(=O)OC ZINC001227730424 857173081 /nfs/dbraw/zinc/17/30/81/857173081.db2.gz ADQBPKJVIDIBPH-QMMMGPOBSA-N -1 0 366.779 0.754 20 30 FCEDRM CC(=NO)c1ccc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1 ZINC001234083148 857396049 /nfs/dbraw/zinc/39/60/49/857396049.db2.gz FIWNHIXUZGUACL-HNNXBMFYSA-N -1 0 358.416 0.852 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1cc(O)cc(O)c1C(=O)OC ZINC001234348524 857402084 /nfs/dbraw/zinc/40/20/84/857402084.db2.gz MSMAVQHEKLRNKE-SNVBAGLBSA-N -1 0 362.356 0.722 20 30 FCEDRM C=CCOC(=O)[C@@H](N)CCCCNS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001238667824 857477441 /nfs/dbraw/zinc/47/74/41/857477441.db2.gz PMBJGAPDAIFKOT-AWEZNQCLSA-N -1 0 370.427 0.890 20 30 FCEDRM C=CCOC[C@H](O)CN1CCC[C@H]1C(=O)[N-]S(=O)(=O)c1cccs1 ZINC001252473250 857816245 /nfs/dbraw/zinc/81/62/45/857816245.db2.gz JKLSWRUNPGTRBN-OLZOCXBDSA-N -1 0 374.484 0.581 20 30 FCEDRM COC(=O)[C@H](Cc1ccc(C#N)cc1)NS(=O)(=O)C1CCOCC1 ZINC001259921916 858306307 /nfs/dbraw/zinc/30/63/07/858306307.db2.gz XJSLERZVVUSRFU-HNNXBMFYSA-N -1 0 352.412 0.741 20 30 FCEDRM C=C[C@@H]1C[C@]1(NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)OCC ZINC001260403579 858370787 /nfs/dbraw/zinc/37/07/87/858370787.db2.gz JHEKMLSUVPCFJT-RFAUZJTJSA-N -1 0 355.368 0.877 20 30 FCEDRM CS(=O)(=O)CS(=O)(=O)[N-]c1c(C#N)cnnc1-c1ccccc1 ZINC001260585225 858387753 /nfs/dbraw/zinc/38/77/53/858387753.db2.gz TYJYAGGUMQBRFZ-UHFFFAOYSA-N -1 0 352.397 0.759 20 30 FCEDRM C=CCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CS(C)(=O)=O ZINC001260597214 858396943 /nfs/dbraw/zinc/39/69/43/858396943.db2.gz XKXPQQNLWZLPMJ-ZDUSSCGKSA-N -1 0 361.441 0.248 20 30 FCEDRM COC(=O)n1ncc(C#N)c1[N-]S(=O)(=O)c1cnc(NC(C)=O)s1 ZINC001260710062 858417698 /nfs/dbraw/zinc/41/76/98/858417698.db2.gz XEVOOJDZLIWADU-UHFFFAOYSA-N -1 0 370.372 0.585 20 30 FCEDRM COCCCO[N-]C(=O)C(=O)Nc1ccc(S(=O)(=O)[C@H](C)C#N)cc1 ZINC001261513290 858574601 /nfs/dbraw/zinc/57/46/01/858574601.db2.gz PLJYTCSEGYIAIT-LLVKDONJSA-N -1 0 369.399 0.395 20 30 FCEDRM Cc1cccc2nc(C([O-])=C(C#N)C(=O)N3CCS(=O)(=O)CC3)cn21 ZINC001263290605 859147801 /nfs/dbraw/zinc/14/78/01/859147801.db2.gz WNRDZYCFXNUGDR-GFCCVEGCSA-N -1 0 360.395 0.222 20 30 FCEDRM COc1cc(C([O-])=C(C#N)C(=O)NC2CC2)cc(Cl)c1OCC(N)=O ZINC001263375541 859158098 /nfs/dbraw/zinc/15/80/98/859158098.db2.gz RTHGSNJWAPTQER-SNVBAGLBSA-N -1 0 365.773 0.814 20 30 FCEDRM Cn1ccnc1C([O-])=C(C#N)C(=O)CC1CCN(S(C)(=O)=O)CC1 ZINC001263385202 859158828 /nfs/dbraw/zinc/15/88/28/859158828.db2.gz MRNQHKQITBSNPL-GFCCVEGCSA-N -1 0 352.416 0.373 20 30 FCEDRM C#CCN1CC2(CCC1=O)CCN(C(=O)C[N-]C(=O)C(F)(F)F)CC2 ZINC001272818367 860270671 /nfs/dbraw/zinc/27/06/71/860270671.db2.gz WFUWRHPZIZQNEB-UHFFFAOYSA-N -1 0 359.348 0.529 20 30 FCEDRM C#CCN1C[C@@]2(F)CN(C(=O)c3nc(SC)ncc3[O-])C[C@@]2(F)C1=O ZINC001274433800 860751525 /nfs/dbraw/zinc/75/15/25/860751525.db2.gz YTTXIBKEXVOAPQ-HUUCEWRRSA-N -1 0 368.365 0.252 20 30 FCEDRM N#Cc1ccc(N2CCN(C(=O)CSc3n[nH]c(=O)[n-]3)CC2)c(F)c1 ZINC001292591453 865746322 /nfs/dbraw/zinc/74/63/22/865746322.db2.gz UVJNMAIIZZZEMU-UHFFFAOYSA-N -1 0 362.390 0.962 20 30 FCEDRM CSc1[n-]c(=O)c(C(=O)N(CCO)C2CC[NH+](C)CC2)cc1C#N ZINC001300046328 866206012 /nfs/dbraw/zinc/20/60/12/866206012.db2.gz LTONATLQLXQFIL-UHFFFAOYSA-N -1 0 350.444 0.909 20 30 FCEDRM N#Cc1cn(CCC(=O)N2CC(F)(F)OC(F)(F)C2)c(=O)[n-]c1=O ZINC001303818938 866469133 /nfs/dbraw/zinc/46/91/33/866469133.db2.gz QBFQVYLNJPEJFC-UHFFFAOYSA-N -1 0 350.228 0.255 20 30 FCEDRM CSc1[n-]c(=O)c(C(=O)N2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)cc1C#N ZINC001304200484 866513227 /nfs/dbraw/zinc/51/32/27/866513227.db2.gz ZVMPEZHRFIQWTP-SCZZXKLOSA-N -1 0 370.456 0.377 20 30 FCEDRM N#Cc1cn(C2CN(C(=O)c3ncoc3C(F)(F)F)C2)c(=O)[n-]c1=O ZINC001305590476 866582534 /nfs/dbraw/zinc/58/25/34/866582534.db2.gz RHFQYCQNIRKYKP-UHFFFAOYSA-N -1 0 355.232 0.524 20 30 FCEDRM C#CCSCCn1nnnc1N1CC[C@](C)([N-]C(=O)C(F)(F)F)C1 ZINC001352340078 867102814 /nfs/dbraw/zinc/10/28/14/867102814.db2.gz QMVGJGGTCLDQBK-LBPRGKRZSA-N -1 0 362.381 0.687 20 30 FCEDRM Cc1nc(CCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)sc1C ZINC001312224093 867147519 /nfs/dbraw/zinc/14/75/19/867147519.db2.gz TVAKHEPBGKEXFV-UHFFFAOYSA-N -1 0 362.415 0.436 20 30 FCEDRM N#Cc1cn(CCNC(=O)NCc2cc(F)cnc2Cl)c(=O)[n-]c1=O ZINC001312754196 867194230 /nfs/dbraw/zinc/19/42/30/867194230.db2.gz JXQKFDAJPZXZPC-UHFFFAOYSA-N -1 0 366.740 0.507 20 30 FCEDRM N#CCCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)c2cccnc2)CC1 ZINC001320073218 868077347 /nfs/dbraw/zinc/07/73/47/868077347.db2.gz ZSMDUCNVKYDQII-UHFFFAOYSA-N -1 0 364.427 0.684 20 30 FCEDRM COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)c2cccc(C#N)c2C)CC1 ZINC001321462176 868482015 /nfs/dbraw/zinc/48/20/15/868482015.db2.gz KZJVOOOWLUVSDN-UHFFFAOYSA-N -1 0 365.411 0.726 20 30 FCEDRM COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)[N-]c1cnn(CC#N)c1 ZINC001321809370 868622140 /nfs/dbraw/zinc/62/21/40/868622140.db2.gz LZZPCHWUAWTJIT-UHFFFAOYSA-N -1 0 370.412 0.620 20 30 FCEDRM C[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1C#N)n1nnnc1C(C)(C)C ZINC001323812199 869369366 /nfs/dbraw/zinc/36/93/66/869369366.db2.gz UTOHSALAZQJNFI-JTQLQIEISA-N -1 0 362.415 0.908 20 30 FCEDRM C#Cc1ccccc1CC(=O)[N-]S(=O)(=O)c1cnc2c(cnn2C)c1 ZINC001323955717 869426158 /nfs/dbraw/zinc/42/61/58/869426158.db2.gz SITUACGTHJSREP-UHFFFAOYSA-N -1 0 354.391 0.997 20 30 FCEDRM Cc1nn(C(C)(C)C)cc1C([O-])=C(C#N)C(=O)N1CCS(=O)(=O)CC1 ZINC001343464458 870441925 /nfs/dbraw/zinc/44/19/25/870441925.db2.gz YIDKCAMDOFQYJY-GFCCVEGCSA-N -1 0 366.443 0.526 20 30 FCEDRM Cn1nnc(Br)c1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N ZINC001343533544 870474228 /nfs/dbraw/zinc/47/42/28/870474228.db2.gz FCOHWGCTUKCDRS-UHFFFAOYSA-N -1 0 350.198 0.187 20 30 FCEDRM N#Cc1cccc(S(=O)(=O)[N-]C(=O)C[C@H]2CCCS(=O)(=O)C2)c1 ZINC001327851437 871111197 /nfs/dbraw/zinc/11/11/97/871111197.db2.gz QVQNHHBQRHBOSG-GFCCVEGCSA-N -1 0 356.425 0.578 20 30 FCEDRM CN(C)S(=O)(=O)[N-]C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 ZINC001345428567 871339567 /nfs/dbraw/zinc/33/95/67/871339567.db2.gz WAJWCZHBRGRUJL-UHFFFAOYSA-N -1 0 354.407 0.836 20 30 FCEDRM N#Cc1ccc(S(=O)(=O)NCc2nc(=O)o[n-]2)cc1Br ZINC001329957267 872386460 /nfs/dbraw/zinc/38/64/60/872386460.db2.gz NTRUJTYZBBLMAW-UHFFFAOYSA-N -1 0 359.161 0.476 20 30 FCEDRM N#C[C@@H](c1cccc(Cl)c1)N1CCN(CC(=O)NCC(=O)[O-])CC1 ZINC001605576373 973846747 /nfs/dbraw/zinc/84/67/47/973846747.db2.gz MGARRKUJTWDBOU-AWEZNQCLSA-N -1 0 350.806 0.723 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)NCCc1ccc(OCC(=O)NC2CC2)cc1 ZINC001602686224 971286386 /nfs/dbraw/zinc/28/63/86/971286386.db2.gz WDVIVFSYAGTWCH-UHFFFAOYSA-N -1 0 373.409 0.616 20 30 FCEDRM C#CCn1ccc(CN(CCOC)c2cnc(C#N)c(-c3nnn[n-]3)n2)n1 ZINC001573289800 946891132 /nfs/dbraw/zinc/89/11/32/946891132.db2.gz QFAUEXFFPXJWAB-UHFFFAOYSA-N -1 0 364.373 0.011 20 30 FCEDRM CC(C)[C@@H](CCN(C)C(=O)[C@@H](C)C#N)Nc1ccnc(-c2nnn[n-]2)n1 ZINC001573560501 946953016 /nfs/dbraw/zinc/95/30/16/946953016.db2.gz CVRQIANTNROPAN-NWDGAFQWSA-N -1 0 357.422 0.523 20 30 FCEDRM C[C@@H](C#N)C(=O)N(C)C1CCC(Nc2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573560733 946956505 /nfs/dbraw/zinc/95/65/05/946956505.db2.gz FPHUICJGTCPAEM-UNXYVOJBSA-N -1 0 355.406 0.420 20 30 FCEDRM C[C@H](C#N)C(=O)N1CC[C@H]2CC[C@@H](C1)N2c1ccnc(-c2nnn[n-]2)n1 ZINC001573566535 947026816 /nfs/dbraw/zinc/02/68/16/947026816.db2.gz CYYSACHJSBROLX-UTUOFQBUSA-N -1 0 353.390 0.386 20 30 FCEDRM C[C@H](C#N)C(=O)N1CCC[C@]2(CCN(c3ccnc(-c4nnn[n-]4)n3)C2)C1 ZINC001573566961 947035325 /nfs/dbraw/zinc/03/53/25/947035325.db2.gz IKZSKHQDOUVKFT-SJKOYZFVSA-N -1 0 367.417 0.635 20 30 FCEDRM C#CCN(CC(=O)[O-])S(=O)(=O)N=[S@@](=O)(c1ccccc1)N(C)C ZINC001602699679 971318001 /nfs/dbraw/zinc/31/80/01/971318001.db2.gz YPIPMASMEOWYHZ-QFIPXVFZSA-N -1 0 359.429 0.255 20 30 FCEDRM C[C@@H](C#N)C(=O)N1C[C@H]2CCN(c3ccnc(-c4nnn[n-]4)n3)C[C@H]2C1 ZINC001573570918 947096752 /nfs/dbraw/zinc/09/67/52/947096752.db2.gz WOWPOUVSGIXNTR-TUAOUCFPSA-N -1 0 353.390 0.101 20 30 FCEDRM C[C@H](C#N)C(=O)N[C@H](CNc1ccnc(-c2nnn[n-]2)n1)C1CCCCC1 ZINC001573573121 947119290 /nfs/dbraw/zinc/11/92/90/947119290.db2.gz MQKYHQGKRQMIPN-DGCLKSJQSA-N -1 0 369.433 0.715 20 30 FCEDRM C#CCNS(=O)(=O)N1CCN(C(=O)C2(C(=O)[O-])CCCCCC2)CC1 ZINC001602702442 971331015 /nfs/dbraw/zinc/33/10/15/971331015.db2.gz MNDLCIOWVLLBJK-UHFFFAOYSA-N -1 0 371.459 0.023 20 30 FCEDRM C[C@@H](C#N)C(=O)NC[C@H](Nc1ccnc(-c2nnn[n-]2)n1)c1ccccc1 ZINC001573577974 947178250 /nfs/dbraw/zinc/17/82/50/947178250.db2.gz WQDHUUKNXQSTSJ-AAEUAGOBSA-N -1 0 363.385 0.508 20 30 FCEDRM C[C@@H](C#N)C(=O)NCCC1CCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573583108 947199889 /nfs/dbraw/zinc/19/98/89/947199889.db2.gz JMFCLWIRHOSWRW-NSHDSACASA-N -1 0 355.406 0.539 20 30 FCEDRM C=C[C@](C)(O)CC(=O)N[C@@H]1CCCC[C@H]1Nc1ccnc(-c2nnn[n-]2)n1 ZINC001573309474 947200103 /nfs/dbraw/zinc/20/01/03/947200103.db2.gz JHDOCIWJZPWUOH-QFSBIZTOSA-N -1 0 372.433 0.245 20 30 FCEDRM CCOC(=O)c1ccsc1NC(=O)Cn1cnc(-c2nnn[n-]2)c1C#N ZINC000825565552 947224345 /nfs/dbraw/zinc/22/43/45/947224345.db2.gz VIASUSHBMZWLOI-UHFFFAOYSA-N -1 0 372.370 0.812 20 30 FCEDRM C=C[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573351888 947620832 /nfs/dbraw/zinc/62/08/32/947620832.db2.gz XDYBQCZRQPQWCJ-OLZOCXBDSA-N -1 0 370.417 0.287 20 30 FCEDRM CC#CCCCC(=O)N[C@@H]1CCCN(c2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573358065 947657268 /nfs/dbraw/zinc/65/72/68/947657268.db2.gz DTDQHZLUQLNDNM-CYBMUJFWSA-N -1 0 354.418 0.935 20 30 FCEDRM C[C@@H](C(=O)NC1(C#N)CCC1)N1CCC(N2C[C@H](C(=O)[O-])CC2=O)CC1 ZINC001602789480 971545233 /nfs/dbraw/zinc/54/52/33/971545233.db2.gz UWJPASWQSDVHAJ-QWHCGFSZSA-N -1 0 362.430 0.335 20 30 FCEDRM CCN(C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)[C@@H](C)C(=O)[O-] ZINC001589697766 950190208 /nfs/dbraw/zinc/19/02/08/950190208.db2.gz CDUCBCWBHMGIMW-QWRGUYRKSA-N -1 0 353.400 0.547 20 30 FCEDRM N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CC[C@@H](C(=O)[O-])C3)C2=O)cc1 ZINC000263324905 950369931 /nfs/dbraw/zinc/36/99/31/950369931.db2.gz BDALWVUQGQNAJN-HUUCEWRRSA-N -1 0 356.382 0.775 20 30 FCEDRM CC(C)(C)OC(=O)N1CCN(c2cnc(C#N)c(-c3nnn[n-]3)n2)[C@@H]2C[C@@H]21 ZINC001573857724 950413420 /nfs/dbraw/zinc/41/34/20/950413420.db2.gz XZBKRDGWMZVVKS-MNOVXSKESA-N -1 0 369.389 0.726 20 30 FCEDRM COc1cccc(N2CCN(c3cnc(C#N)c(-c4nnn[n-]4)n3)CC2)c1 ZINC001571006653 951187069 /nfs/dbraw/zinc/18/70/69/951187069.db2.gz NFMTZYTXCFUFRU-UHFFFAOYSA-N -1 0 363.385 0.864 20 30 FCEDRM C[C@@H](C#N)C(=O)N1CCC2(CCN(c3ccnc(-c4nnn[n-]4)n3)C2)CC1 ZINC001571031394 951529535 /nfs/dbraw/zinc/52/95/35/951529535.db2.gz CUBIIJJRCQDRJR-LBPRGKRZSA-N -1 0 367.417 0.635 20 30 FCEDRM CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnc(C#N)c(-c3nnn[n-]3)n2)C1 ZINC001571084131 952186987 /nfs/dbraw/zinc/18/69/87/952186987.db2.gz ZUMXYULCEHBTRX-SNVBAGLBSA-N -1 0 371.405 0.974 20 30 FCEDRM N#Cc1cnc(N2CCC(N3C[C@@H](C(=O)[O-])CC3=O)CC2)c([N+](=O)[O-])c1 ZINC000593326677 953752004 /nfs/dbraw/zinc/75/20/04/953752004.db2.gz JDFJRXRSDGNSSL-NSHDSACASA-N -1 0 359.342 0.763 20 30 FCEDRM COC(=O)C1CC2(C1)CN(C(=O)Cc1ccc(C#N)nc1)C[C@@H]2C(=O)[O-] ZINC001593820324 955028288 /nfs/dbraw/zinc/02/82/88/955028288.db2.gz CJQQDBFEYWIAOH-HZEYSBKDSA-N -1 0 357.366 0.608 20 30 FCEDRM COC(=O)C1CC2(C1)CN(C(=O)Cc1ccc(C#N)nc1)C[C@H]2C(=O)[O-] ZINC001593820322 955029080 /nfs/dbraw/zinc/02/90/80/955029080.db2.gz CJQQDBFEYWIAOH-FHBSJOOWSA-N -1 0 357.366 0.608 20 30 FCEDRM COC(=O)CCN(CC(=O)OC(C)(C)C)C(=O)[C@@](C)(C#N)CC(=O)[O-] 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ADWXXAMQRRQTIS-HNNXBMFYSA-N -1 0 369.418 0.507 20 30 FCEDRM N#CCOc1ccc(CNC(=O)N[C@H]2CCCCN(CC(=O)[O-])C2=O)cc1 ZINC001594609467 956192045 /nfs/dbraw/zinc/19/20/45/956192045.db2.gz ACNQSLWISNLMPO-HNNXBMFYSA-N -1 0 374.397 0.854 20 30 FCEDRM N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(C(=O)[O-])cn2)c1 ZINC001594628737 956335741 /nfs/dbraw/zinc/33/57/41/956335741.db2.gz NLRIBESDDGZCPT-UHFFFAOYSA-N -1 0 360.351 0.568 20 30 FCEDRM N#Cc1cncc(S(=O)(=O)N(CC(=O)[O-])c2ccc3c(c2)OCO3)c1 ZINC001594634596 956362514 /nfs/dbraw/zinc/36/25/14/956362514.db2.gz MMZCJRDQIOQVBF-UHFFFAOYSA-N -1 0 361.335 0.962 20 30 FCEDRM COC[C@@]1(C(=O)[O-])CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)C1 ZINC001593959536 956473121 /nfs/dbraw/zinc/47/31/21/956473121.db2.gz BHRWUZFQGRZXPX-IFXJQAMLSA-N -1 0 371.393 0.861 20 30 FCEDRM COC[C@]1(C(=O)[O-])CN([C@@H](C)C(=O)Nc2oc(C)c(C)c2C#N)CCO1 ZINC001593984475 956749658 /nfs/dbraw/zinc/74/96/58/956749658.db2.gz YIEKFTKEPZTSDP-GTNSWQLSSA-N -1 0 365.386 0.897 20 30 FCEDRM 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N#Cc1ccccc1OCC(=O)NC1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000833074787 601716631 /nfs/dbraw/zinc/71/66/31/601716631.db2.gz CTVZPJIPZMWIQS-UHFFFAOYSA-N -1 0 352.368 0.085 20 30 FCEDRM N#CCCCS(=O)(=O)c1ccc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)cc1 ZINC000833065445 601725991 /nfs/dbraw/zinc/72/59/91/601725991.db2.gz DHWIGLPXKNDPRA-INIZCTEOSA-N -1 0 366.395 0.738 20 30 FCEDRM O=C([O-])[C@H]1CCCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000821509373 601743594 /nfs/dbraw/zinc/74/35/94/601743594.db2.gz DGQBIMFZEVSPTJ-GFCCVEGCSA-N -1 0 365.411 0.581 20 30 FCEDRM Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])cc1S(=O)(=O)NCC#N ZINC000738256537 601744599 /nfs/dbraw/zinc/74/45/99/601744599.db2.gz UYOCUZNMPCPWOH-CYBMUJFWSA-N -1 0 365.411 0.876 20 30 FCEDRM CC[C@H](NC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O)C(=O)[O-] ZINC000828926405 601751109 /nfs/dbraw/zinc/75/11/09/601751109.db2.gz QLEWWFHYQIWNGL-QWHCGFSZSA-N -1 0 358.354 0.743 20 30 FCEDRM C[C@@H]1CN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1C(=O)[O-] ZINC000817869907 601758184 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365.411 0.691 20 30 FCEDRM CN(CC(=O)OCC(=O)Nc1c(C#N)cnn1-c1ccccc1)C(=O)[O-] ZINC000737405688 602204673 /nfs/dbraw/zinc/20/46/73/602204673.db2.gz HRKPGUQEMMBTRZ-UHFFFAOYSA-N -1 0 357.326 0.835 20 30 FCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCCC(=O)[O-] ZINC000820148100 602233375 /nfs/dbraw/zinc/23/33/75/602233375.db2.gz KVYZNTRQFOHBGC-NSHDSACASA-N -1 0 353.400 0.596 20 30 FCEDRM C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(C(=O)[O-])c(F)c2)CC1 ZINC000825687366 602379830 /nfs/dbraw/zinc/37/98/30/602379830.db2.gz IVOXOWMRYIHXQM-UHFFFAOYSA-N -1 0 364.377 0.976 20 30 FCEDRM N#Cc1ccnc(N2CCN(C(=O)N[C@@H]3CCCN(C(=O)[O-])C3)CC2)c1 ZINC000739141974 603268830 /nfs/dbraw/zinc/26/88/30/603268830.db2.gz GMQQEFQMSWEMRM-CQSZACIVSA-N -1 0 358.402 0.927 20 30 FCEDRM C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CCCN(C(=O)[O-])C1 ZINC000826087467 603677877 /nfs/dbraw/zinc/67/78/77/603677877.db2.gz NWUFRZDKKGIDJR-OLZOCXBDSA-N -1 0 373.417 0.711 20 30 FCEDRM C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC(C)(C)CCC(=O)[O-] ZINC000818059607 604269921 /nfs/dbraw/zinc/26/99/21/604269921.db2.gz ONVPRTYGEGRTLJ-LLVKDONJSA-N -1 0 367.427 0.985 20 30 FCEDRM C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC(C)(C)CCC(=O)[O-] ZINC000818059608 604270006 /nfs/dbraw/zinc/27/00/06/604270006.db2.gz ONVPRTYGEGRTLJ-NSHDSACASA-N -1 0 367.427 0.985 20 30 FCEDRM CC(C)N(CCC(=O)[O-])C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000827760652 604273759 /nfs/dbraw/zinc/27/37/59/604273759.db2.gz MRKBNQULNLDMKD-LBPRGKRZSA-N -1 0 367.427 0.937 20 30 FCEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C ZINC000827756362 604279443 /nfs/dbraw/zinc/27/94/43/604279443.db2.gz ZKNNABLCVSIKFX-MFKMUULPSA-N -1 0 367.427 0.841 20 30 FCEDRM C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000827756381 604297896 /nfs/dbraw/zinc/29/78/96/604297896.db2.gz ZPWVGIKAHSYILP-NOZJJQNGSA-N -1 0 351.384 0.204 20 30 FCEDRM CC(C)[C@@H](OC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)[O-] ZINC000827761248 604618923 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FCEDRM CC(C)[C@@H](C#N)N1CCN(C(=O)CN(CC(=O)[O-])C2CCOCC2)CC1 ZINC000833467105 605042914 /nfs/dbraw/zinc/04/29/14/605042914.db2.gz RFTARZCCZZMWAP-MRXNPFEDSA-N -1 0 366.462 0.244 20 30 FCEDRM C=CC[C@@H](CO)CNS(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1OC ZINC000833369606 605060407 /nfs/dbraw/zinc/06/04/07/605060407.db2.gz BABOEQAKSIPBDB-SNVBAGLBSA-N -1 0 359.400 0.865 20 30 FCEDRM C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(C(=O)[O-])cc1F ZINC000819719992 605290665 /nfs/dbraw/zinc/29/06/65/605290665.db2.gz CQLUBSZXMNGJQK-UHFFFAOYSA-N -1 0 358.347 0.179 20 30 FCEDRM C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(CNC(=O)[O-])cc1 ZINC000833378674 605290978 /nfs/dbraw/zinc/29/09/78/605290978.db2.gz SUAASUACSJUWNX-UHFFFAOYSA-N -1 0 369.399 0.110 20 30 FCEDRM CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NCc2cn(CC(=O)[O-])nn2)C1 ZINC000833432019 605516414 /nfs/dbraw/zinc/51/64/14/605516414.db2.gz BDCRZROHJAYHJJ-PWSUYJOCSA-N -1 0 350.379 0.211 20 30 FCEDRM COC(=O)[C@@H]1CCN(C(=O)Cc2cccc(OCC#N)c2)[C@@H](C(=O)[O-])C1 ZINC000833708443 605662238 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CC(C)(C(=O)[O-])n1cc(NC(=O)CCNC(=O)C2N=CC=CC2=O)cn1 ZINC001603282641 1287346301 /nfs/dbraw/zinc/34/63/01/1287346301.db2.gz UCWYMEQYOGUZEX-BUHFOSPRSA-N -1 0 361.358 0.558 20 30 FCEDRM C[C@H](C[C@@H](C)Nc1ccnc(-c2nnn[n-]2)n1)NC(=O)CSCC#N ZINC001603459261 1287378617 /nfs/dbraw/zinc/37/86/17/1287378617.db2.gz TVOLVHCIUXHRQF-NXEZZACHSA-N -1 0 361.435 0.031 20 30 FCEDRM C[C@H](CNC(=O)OC(C)(C)C)N(C)c1cnc(C#N)c(-c2nnn[n-]2)n1 ZINC001603536747 1287414003 /nfs/dbraw/zinc/41/40/03/1287414003.db2.gz WYRUZDGZSBZSBX-SECBINFHSA-N -1 0 359.394 0.878 20 30 FCEDRM C[C@@H](CNC(=O)OC(C)(C)C)N(C)c1cnc(C#N)c(-c2nnn[n-]2)n1 ZINC001603536748 1287414298 /nfs/dbraw/zinc/41/42/98/1287414298.db2.gz WYRUZDGZSBZSBX-VIFPVBQESA-N -1 0 359.394 0.878 20 30 FCEDRM Cn1c(=O)cc(C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)c2ccccc21 ZINC001581748894 1280451449 /nfs/dbraw/zinc/45/14/49/1280451449.db2.gz ZOLHEBZDNCJSQV-UHFFFAOYSA-N -1 0 361.325 0.566 20 30 FCEDRM Cn1ncc(Br)c1C(=O)Nc1nc(C#N)c(-c2nn[nH]n2)[n-]1 ZINC001581825098 1280570508 /nfs/dbraw/zinc/57/05/08/1280570508.db2.gz YSIFPGOEMVQANM-UHFFFAOYSA-N -1 0 363.139 0.210 20 30 FCEDRM Cn1nccc1[C@@H]1C[C@@H](Nc2cnc(C#N)c(-c3nnn[n-]3)n2)CCO1 ZINC001581838664 1280592908 /nfs/dbraw/zinc/59/29/08/1280592908.db2.gz ZXVFIZGNOOTQLT-CABZTGNLSA-N -1 0 352.362 0.594 20 30 FCEDRM N#C[C@]12CN(c3nc(-c4nnn[n-]4)c(Cl)s3)C[C@H]1CS(=O)(=O)C2 ZINC001581860010 1280610718 /nfs/dbraw/zinc/61/07/18/1280610718.db2.gz GZZBQNDFKYXDFY-UPONEAKYSA-N -1 0 371.835 0.351 20 30 FCEDRM N#Cc1nc(NC(=O)C[C@@H](n2ccnc2)C(F)(F)F)[n-]c1-c1nn[nH]n1 ZINC001581860084 1280610987 /nfs/dbraw/zinc/61/09/87/1280610987.db2.gz KEARUQUHLIMLLF-SSDOTTSWSA-N -1 0 366.267 0.790 20 30 FCEDRM N#Cc1c(-c2nnn[n-]2)nc(N)n1CC(=O)Nc1ccc(Cl)c(F)c1 ZINC001581860500 1280612207 /nfs/dbraw/zinc/61/22/07/1280612207.db2.gz CXPJNFRANUWHEO-UHFFFAOYSA-N -1 0 361.728 0.948 20 30 FCEDRM N#Cc1nc(NC(=O)Cc2ccc3c(c2)OC(F)(F)O3)[n-]c1-c1nn[nH]n1 ZINC001581860412 1280613302 /nfs/dbraw/zinc/61/33/02/1280613302.db2.gz 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0 371.401 0.027 20 30 FCEDRM C#C[C@@H](CCC)NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1 ZINC001588327519 1282420498 /nfs/dbraw/zinc/42/04/98/1282420498.db2.gz KPAHAEGGTCEJAD-VIFPVBQESA-N -1 0 350.360 0.855 20 30 FCEDRM C#C[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1 ZINC001588332176 1282423484 /nfs/dbraw/zinc/42/34/84/1282423484.db2.gz HGJHURWULRDZEE-SNVBAGLBSA-N -1 0 362.371 0.951 20 30 FCEDRM C#CCCCC(=O)N1CC[C@@H](Nc2ccnc(-c3nnn[n-]3)n2)[C@H](CC)C1 ZINC001588336588 1282428725 /nfs/dbraw/zinc/42/87/25/1282428725.db2.gz QNCMVIIIGQDQBF-ZIAGYGMSSA-N -1 0 368.445 0.921 20 30 FCEDRM C#CCCCC(=O)N1CC[C@H](C)[C@H](CNc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588335892 1282428951 /nfs/dbraw/zinc/42/89/51/1282428951.db2.gz BOSKKNRZYZMXJQ-UONOGXRCSA-N -1 0 368.445 0.779 20 30 FCEDRM C#CCCCC(=O)N1CCC[C@H](C)[C@@H]1CNc1ccnc(-c2nnn[n-]2)n1 ZINC001588338161 1282430419 /nfs/dbraw/zinc/43/04/19/1282430419.db2.gz AFYJKZFBJHZBIM-KBPBESRZSA-N -1 0 368.445 0.921 20 30 FCEDRM C#CCCCC(=O)N1CC[C@@]2(CCN(c3ccnc(-c4nnn[n-]4)n3)C2)C1 ZINC001588338508 1282431442 /nfs/dbraw/zinc/43/14/42/1282431442.db2.gz DGRRTYYPXFUEAB-GOSISDBHSA-N -1 0 366.429 0.889 20 30 FCEDRM C#CCCCC(=O)NC[C@@H]1CN(c2ccnc(-c3nnn[n-]3)n2)CCCO1 ZINC001588340588 1282436197 /nfs/dbraw/zinc/43/61/97/1282436197.db2.gz WHGSRMSYDXYKCW-CYBMUJFWSA-N -1 0 370.417 0.172 20 30 FCEDRM C#CCCCCC(=O)N1CC[C@@H]([C@H](C)Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588341510 1282437733 /nfs/dbraw/zinc/43/77/33/1282437733.db2.gz JOYCYASGGYKUBW-UONOGXRCSA-N -1 0 368.445 0.921 20 30 FCEDRM C#CCCCCC(=O)NCC1CC(Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588342668 1282438791 /nfs/dbraw/zinc/43/87/91/1282438791.db2.gz PGMPBNAOQLOAHU-UHFFFAOYSA-N -1 0 354.418 0.579 20 30 FCEDRM C[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)[C@H](O)c1cccc(F)c1 ZINC001635873959 1282439402 /nfs/dbraw/zinc/43/94/02/1282439402.db2.gz PMICNMGWLSBXHA-BMIGLBTASA-N -1 0 360.345 0.588 20 30 FCEDRM C#CCN(CC)c1nnc(-c2c[nH]nc2-c2nnn[n-]2)n1C[C@@H]1CCCO1 ZINC001588350496 1282444467 /nfs/dbraw/zinc/44/44/67/1282444467.db2.gz ACNRQWCCZBBSAN-NSHDSACASA-N -1 0 368.405 0.487 20 30 FCEDRM C#CCOCCC(=O)N1CCC[C@H]1CN(C)c1ccnc(-c2nnn[n-]2)n1 ZINC001588359719 1282476815 /nfs/dbraw/zinc/47/68/15/1282476815.db2.gz XAPSOOUDVPMVDY-ZDUSSCGKSA-N -1 0 370.417 0.124 20 30 FCEDRM C#CCOc1ccc(CNS(=O)(=O)c2cccnc2-c2nnn[n-]2)cc1 ZINC001588361832 1282483937 /nfs/dbraw/zinc/48/39/37/1282483937.db2.gz KUDNDYNKZJKTIE-UHFFFAOYSA-N -1 0 370.394 0.752 20 30 FCEDRM C#CCOc1ccc(F)cc1NC(=O)[C@@H](C)n1cnc(-c2nnn[n-]2)n1 ZINC001588361858 1282485441 /nfs/dbraw/zinc/48/54/41/1282485441.db2.gz LEPXLPRHNUXQNI-SECBINFHSA-N -1 0 356.321 0.809 20 30 FCEDRM C#Cc1cncc(C(=O)NCCCN(C)c2ccnc(-c3nnn[n-]3)n2)c1 ZINC001588379844 1282494999 /nfs/dbraw/zinc/49/49/99/1282494999.db2.gz ONIJAMLKVGVKCP-UHFFFAOYSA-N -1 0 363.385 0.289 20 30 FCEDRM C=C(C)[C@H](CC(=O)NC[C@@H](C)N(C)c1ccnc(-c2nnn[n-]2)n1)OCC ZINC001588402299 1282500914 /nfs/dbraw/zinc/50/09/14/1282500914.db2.gz FBRMCLPUJDMXHX-OLZOCXBDSA-N -1 0 374.449 0.969 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)Nc1cc(C(N)=O)ccc1-n1cc(C)cn1 ZINC001588411044 1282502063 /nfs/dbraw/zinc/50/20/63/1282502063.db2.gz GUFOOKOWALXMRO-UHFFFAOYSA-N -1 0 355.354 0.831 20 30 FCEDRM C=C1CC(C)(C(=O)N2CC[C@@H](CNc3ccnc(-c4nnn[n-]4)n3)C2)C1 ZINC001588448897 1282507215 /nfs/dbraw/zinc/50/72/15/1282507215.db2.gz HEDGCNFIKWSJAQ-LBPRGKRZSA-N -1 0 354.418 0.695 20 30 FCEDRM C=C1CCC(CNC(=O)NCCn2cc(-c3nnn[n-]3)c(=O)[nH]c2=O)CC1 ZINC001588462083 1282510806 /nfs/dbraw/zinc/51/08/06/1282510806.db2.gz DITHOPWWRQQDAW-UHFFFAOYSA-N -1 0 374.405 0.175 20 30 FCEDRM N#Cc1cn(CCC(=O)N[C@@H]2CCN(c3ccccn3)C2)c(=O)[n-]c1=O ZINC001636531038 1282513407 /nfs/dbraw/zinc/51/34/07/1282513407.db2.gz NYFHMKNEILMTKA-CYBMUJFWSA-N -1 0 354.370 0.001 20 30 FCEDRM C=C[C@H](C(=O)NC[C@H](C)Nc1ccnc(-c2nnn[n-]2)n1)c1ccccc1 ZINC001588468558 1282514839 /nfs/dbraw/zinc/51/48/39/1282514839.db2.gz UJSPWILWCWLBRC-JSGCOSHPSA-N -1 0 364.413 0.965 20 30 FCEDRM C=CCCC(=O)N1C[C@H]2CCN(c3ccnc(-c4nnn[n-]4)n3)C[C@H]2C1 ZINC001588570714 1282569940 /nfs/dbraw/zinc/56/99/40/1282569940.db2.gz CHTYQEFDOCUWCC-OLZOCXBDSA-N -1 0 354.418 0.908 20 30 FCEDRM C=CCCCC(=O)NC1(CO)CCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001588587601 1282575237 /nfs/dbraw/zinc/57/52/37/1282575237.db2.gz YXXDSEHPASTCJZ-UHFFFAOYSA-N -1 0 372.433 0.461 20 30 FCEDRM C=CCC[C@@H]1CCCN1c1nnc(Cn2cnc(-c3nnn[n-]3)n2)n1C ZINC001588582638 1282576211 /nfs/dbraw/zinc/57/62/11/1282576211.db2.gz MYVQHLSUFCCBDX-LLVKDONJSA-N -1 0 355.410 0.570 20 30 FCEDRM C=CCCO[C@@H](C)C(=O)N1CCC[C@@H]1CNc1ccnc(-c2nnn[n-]2)n1 ZINC001588609054 1282585050 /nfs/dbraw/zinc/58/50/50/1282585050.db2.gz TYJAWMRGYYPSLQ-QWHCGFSZSA-N -1 0 372.433 0.463 20 30 FCEDRM N#Cc1cn(CCC(=O)N2CCN[C@H](c3ccc(F)cc3)C2)c(=O)[n-]c1=O ZINC001637369425 1282587626 /nfs/dbraw/zinc/58/76/26/1282587626.db2.gz DUWNUNYFWGCORT-HNNXBMFYSA-N -1 0 371.372 0.523 20 30 FCEDRM C=CCCOCC(=O)N[C@H]1CN(c2ccnc(-c3nnn[n-]3)n2)CC1(C)C ZINC001588615690 1282592897 /nfs/dbraw/zinc/59/28/97/1282592897.db2.gz CYODOZZWQGLYID-LBPRGKRZSA-N -1 0 372.433 0.580 20 30 FCEDRM C=CCCOCC(=O)NC[C@@H]1CCCN(c2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588616085 1282594587 /nfs/dbraw/zinc/59/45/87/1282594587.db2.gz UXZDNVXRVBTTDR-ZDUSSCGKSA-N -1 0 372.433 0.582 20 30 FCEDRM N#Cc1cn(CCC(=O)N2CCC=C(c3ccccn3)C2)c(=O)[n-]c1=O ZINC001637482218 1282599003 /nfs/dbraw/zinc/59/90/03/1282599003.db2.gz BSKGBDQUMQEJCG-UHFFFAOYSA-N -1 0 351.366 0.922 20 30 FCEDRM C=CCN(C)c1nnc(-c2c[nH]c(=O)c(-c3nnn[n-]3)c2)n1CCOC ZINC001588626548 1282600250 /nfs/dbraw/zinc/60/02/50/1282600250.db2.gz JZLDYLNJYKFFGW-UHFFFAOYSA-N -1 0 357.378 0.494 20 30 FCEDRM C=CCOCC(=O)N[C@H]1CCCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001588674508 1282631616 /nfs/dbraw/zinc/63/16/16/1282631616.db2.gz OYNTVKPDGZNSEX-LBPRGKRZSA-N -1 0 358.406 0.334 20 30 FCEDRM C=CCOCC(=O)N[C@H]1CCN(c2ccnc(-c3nnn[n-]3)n2)[C@@H]1CC ZINC001588675962 1282634247 /nfs/dbraw/zinc/63/42/47/1282634247.db2.gz MCXNVJDRNCYXJE-NWDGAFQWSA-N -1 0 358.406 0.333 20 30 FCEDRM C=CCOCCCC(=O)N1CC[C@H](Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588682019 1282638987 /nfs/dbraw/zinc/63/89/87/1282638987.db2.gz UFJNAZVTSQEJAC-LBPRGKRZSA-N -1 0 358.406 0.074 20 30 FCEDRM CC#CCCCC(=O)N1C[C@H](C)[C@H](Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001588738155 1282678514 /nfs/dbraw/zinc/67/85/14/1282678514.db2.gz SIPJZUPCIVQKMU-QWHCGFSZSA-N -1 0 354.418 0.531 20 30 FCEDRM N#Cc1cn(CC(=O)N[C@H](Cn2ccnc2)c2ccccc2)c(=O)[n-]c1=O ZINC001588784690 1282699278 /nfs/dbraw/zinc/69/92/78/1282699278.db2.gz FFOHFTJSMMASQZ-OAHLLOKOSA-N -1 0 364.365 0.575 20 30 FCEDRM N#Cc1cn(CC(=O)N[C@@H](Cn2ccnc2)c2ccccc2)c(=O)[n-]c1=O ZINC001588784687 1282700030 /nfs/dbraw/zinc/70/00/30/1282700030.db2.gz FFOHFTJSMMASQZ-HNNXBMFYSA-N -1 0 364.365 0.575 20 30 FCEDRM C[C@H](C(=O)N(C)C[C@H](O)c1cccc(C#N)c1)n1cnc(-c2nnn[n-]2)n1 ZINC001588939400 1282736550 /nfs/dbraw/zinc/73/65/50/1282736550.db2.gz AOOLEQDLTPJRLH-MFKMUULPSA-N -1 0 367.373 0.083 20 30 FCEDRM COC(=O)c1ccccc1CNC(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001639250244 1282763171 /nfs/dbraw/zinc/76/31/71/1282763171.db2.gz ASVJHHGKTUFXLT-UHFFFAOYSA-N -1 0 356.338 0.314 20 30 FCEDRM C[C@H](C(=O)OCCOc1ccc(C#N)cc1)n1cnc(-c2nnn[n-]2)n1 ZINC001589029507 1282776543 /nfs/dbraw/zinc/77/65/43/1282776543.db2.gz CHAQGZJAAIZPQM-SNVBAGLBSA-N -1 0 354.330 0.513 20 30 FCEDRM CC(C)(C)C#CC(=O)N1CC[C@H](CCNc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001589068757 1282790956 /nfs/dbraw/zinc/79/09/56/1282790956.db2.gz XCXQQJOPXJBDIC-ZDUSSCGKSA-N -1 0 368.445 0.779 20 30 FCEDRM CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](Nc2nccnc2-c2nnn[n-]2)C1 ZINC001589158317 1282812384 /nfs/dbraw/zinc/81/23/84/1282812384.db2.gz XAVOHAYCDNCFQW-ZJUUUORDSA-N -1 0 357.378 0.828 20 30 FCEDRM CC(C)C#CC(=O)N(C)CC(C)(C)CNc1ccnc(-c2nnn[n-]2)n1 ZINC001589379902 1282854561 /nfs/dbraw/zinc/85/45/61/1282854561.db2.gz FQSJBBXALOIQKN-UHFFFAOYSA-N -1 0 356.434 0.635 20 30 FCEDRM CC(C)C#CC(=O)N1CC[C@H]([C@H](C)Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001589380167 1282858213 /nfs/dbraw/zinc/85/82/13/1282858213.db2.gz OCTUQTRFFHZEAI-STQMWFEESA-N -1 0 354.418 0.387 20 30 FCEDRM CCN(CCNC(=O)c1c[nH]c(-c2nn[nH]n2)c1)c1cncc(C#N)n1 ZINC001604307105 1287603121 /nfs/dbraw/zinc/60/31/21/1287603121.db2.gz ZOWGRIYKNJMHIC-UHFFFAOYSA-N -1 0 352.362 0.113 20 30 FCEDRM CC(C)CN(CC(F)(F)F)C(=O)Cn1c(N)nc(-c2nnn[n-]2)c1C#N ZINC001589619690 1282915159 /nfs/dbraw/zinc/91/51/59/1282915159.db2.gz LKZDLEXORGIRHD-UHFFFAOYSA-N -1 0 371.327 0.564 20 30 FCEDRM Cc1cccc(C(=O)NC2CCN(c3[n-]c(=O)n(C)c(=O)c3C#N)CC2)c1 ZINC001643002350 1283052965 /nfs/dbraw/zinc/05/29/65/1283052965.db2.gz JFSQEJGIPOZHML-UHFFFAOYSA-N -1 0 367.409 0.653 20 30 FCEDRM C[C@@H](NC(=O)C#CC1CC1)[C@@H]1CCCN(c2ccnc(-c3nnn[n-]3)n2)C1 ZINC001589911760 1283118888 /nfs/dbraw/zinc/11/88/88/1283118888.db2.gz DSRISZXWQKQCOL-TZMCWYRMSA-N -1 0 366.429 0.791 20 30 FCEDRM CC1(C)CN(c2nccnc2-c2nn[nH]n2)CC[C@H]1NC(=O)C#CC1CC1 ZINC001590108936 1283219826 /nfs/dbraw/zinc/21/98/26/1283219826.db2.gz BSFLOIMEJXXGKS-CYBMUJFWSA-N -1 0 366.429 0.791 20 30 FCEDRM C[C@@H]1[C@H](NC(=O)CSCC#N)CCCN1c1ccnc(-c2nnn[n-]2)n1 ZINC001590169825 1283263212 /nfs/dbraw/zinc/26/32/12/1283263212.db2.gz DNQXVYRKKLGGGG-GHMZBOCLSA-N -1 0 373.446 0.387 20 30 FCEDRM CCOC(=O)c1ccccc1NC(=O)Cn1cnc(-c2nnn[n-]2)c1C#N ZINC001604390227 1287630484 /nfs/dbraw/zinc/63/04/84/1287630484.db2.gz NGYRAIPCIHEXAA-UHFFFAOYSA-N -1 0 366.341 0.750 20 30 FCEDRM C[C@H]1C[C@H](NC(=O)C#CC2CC2)CCN1c1ccnc(-c2nnn[n-]2)n1 ZINC001590196455 1283304980 /nfs/dbraw/zinc/30/49/80/1283304980.db2.gz IVQFEOXLBVIFCV-WCQYABFASA-N -1 0 352.402 0.544 20 30 FCEDRM C[C@H]1CCC[C@@](C#N)(NC(=O)CCn2cc(-c3nnn[n-]3)c(=O)[nH]c2=O)C1 ZINC001590238816 1283375267 /nfs/dbraw/zinc/37/52/67/1283375267.db2.gz IVERANLODJNBOU-MGPLVRAMSA-N -1 0 372.389 0.108 20 30 FCEDRM CCN(CCCNC(=O)c1ccc(C#N)[nH]1)c1ccnc(-c2nnn[n-]2)n1 ZINC001590699372 1283743226 /nfs/dbraw/zinc/74/32/26/1283743226.db2.gz ANWARLMTJIAQNN-UHFFFAOYSA-N -1 0 366.389 0.503 20 30 FCEDRM CCOC(=O)N1CCC(C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)CC1 ZINC001590765802 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360.277 0.720 20 30 FCEDRM C[C@@H]1Cc2ccccc2N1CCNC(=O)Cn1cc(C#N)c(=O)[n-]c1=O ZINC001631644491 1282104566 /nfs/dbraw/zinc/10/45/66/1282104566.db2.gz LSRPOJUKTADBOC-GFCCVEGCSA-N -1 0 353.382 0.388 20 30 FCEDRM Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)CCn1cc(C#N)c(=O)[n-]c1=O ZINC001632005247 1282147966 /nfs/dbraw/zinc/14/79/66/1282147966.db2.gz ATROJHSNHUWIKF-ZDUSSCGKSA-N -1 0 372.385 0.151 20 30 FCEDRM N#Cc1cn(CC(=O)Nc2cnn(Cc3ccccn3)c2)c(=O)[n-]c1=O ZINC001584386567 1282154095 /nfs/dbraw/zinc/15/40/95/1282154095.db2.gz JMTVVKNKXTTXGU-UHFFFAOYSA-N -1 0 351.326 0.099 20 30 FCEDRM C[C@@H](NC(=O)Cn1cc(C#N)c(=O)[n-]c1=O)c1ccc([S@@](C)=O)cc1 ZINC001632279880 1282168553 /nfs/dbraw/zinc/16/85/53/1282168553.db2.gz KKUIBNRXOHZJGP-REFGNXHDSA-N -1 0 360.395 0.435 20 30 FCEDRM N#Cc1cn(CC(=O)N2CCCN(Cc3cscn3)CC2)c(=O)[n-]c1=O ZINC001632328212 1282169717 /nfs/dbraw/zinc/16/97/17/1282169717.db2.gz XFMOSMAGBGBYBZ-UHFFFAOYSA-N -1 0 374.426 0.012 20 30 FCEDRM N#Cc1cn(CCNC(=O)c2cccnc2SC(F)F)c(=O)[n-]c1=O 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CCCc1nccnc1N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001163072228 850352852 /nfs/dbraw/zinc/35/28/52/850352852.db2.gz NFKOENHBUQLTQY-LLVKDONJSA-N -1 0 350.381 0.950 20 30 FCEDRM N#Cc1cc2nc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])ccc2[nH]1 ZINC001163071578 850352936 /nfs/dbraw/zinc/35/29/36/850352936.db2.gz GEPGRJMIBFMRIB-CYBMUJFWSA-N -1 0 371.359 0.955 20 30 FCEDRM N#Cc1cn(CCNC(=O)C[C@@H](O)c2ccc(Cl)cc2)c(=O)[n-]c1=O ZINC001167526852 850547780 /nfs/dbraw/zinc/54/77/80/850547780.db2.gz FTTKOAUECZGCGB-CYBMUJFWSA-N -1 0 362.773 0.714 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nnc(Cl)cc1N)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170740630 850661617 /nfs/dbraw/zinc/66/16/17/850661617.db2.gz MDEZYODSXILVGD-FUXBKTLASA-N -1 0 357.823 0.677 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nccc2c1NC(=O)C2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742687 850662838 /nfs/dbraw/zinc/66/28/38/850662838.db2.gz MMIJXKHOBOOOOB-QLJPJBMISA-N -1 0 362.411 0.541 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1cc(COC)ncn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742770 850662906 /nfs/dbraw/zinc/66/29/06/850662906.db2.gz PPBPSPDOFFKUCN-MEBBXXQBSA-N -1 0 352.416 0.588 20 30 FCEDRM N#Cc1cc(-n2c(N)c(N)c(OS(=O)(=O)[O-])nc2=N)ccc1Cl ZINC001174401841 850740686 /nfs/dbraw/zinc/74/06/86/850740686.db2.gz VUPMOWHZKSVUFJ-UHFFFAOYSA-N -1 0 356.751 0.223 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)/C=C/c1nccs1 ZINC001177529860 850853522 /nfs/dbraw/zinc/85/35/22/850853522.db2.gz DUQSMXVJAQNMDH-VUDBWIFFSA-N -1 0 367.389 0.699 20 30 FCEDRM C[C@H](C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])c1cccnc1 ZINC001177797208 850869176 /nfs/dbraw/zinc/86/91/76/850869176.db2.gz MKIMTDDXTFYGCV-CMPLNLGQSA-N -1 0 363.376 0.728 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CCCC[C@@H]1O ZINC001181096430 851089598 /nfs/dbraw/zinc/08/95/98/851089598.db2.gz ZRJJYIJNWBYBHA-DCAQKATOSA-N -1 0 356.381 0.080 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@@H]1CCCC[C@H]1O ZINC001181096446 851089812 /nfs/dbraw/zinc/08/98/12/851089812.db2.gz ZRJJYIJNWBYBHA-MXWKQRLJSA-N -1 0 356.381 0.080 20 30 FCEDRM C#CC[C@H]([N-]S(=O)(=O)c1nc(C)c(C(=O)OCC)s1)C(=O)OC ZINC001184988828 851331939 /nfs/dbraw/zinc/33/19/39/851331939.db2.gz KNSUBFNUONALSX-VIFPVBQESA-N -1 0 360.413 0.471 20 30 FCEDRM CCOC(=O)[C@H](CS)NS(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1 ZINC001185320334 851351317 /nfs/dbraw/zinc/35/13/17/851351317.db2.gz JPZCEZRTMYZKME-JTQLQIEISA-N -1 0 363.413 0.533 20 30 FCEDRM CN(CC(=O)Nc1sc2c(c1C#N)CCC2)C(N)=[NH+]P(=O)([O-])[O-] ZINC001185654505 851377146 /nfs/dbraw/zinc/37/71/46/851377146.db2.gz QPIWLJZKEWOBEU-UHFFFAOYSA-N -1 0 357.332 0.596 20 30 FCEDRM C#CCCN1CCC[C@H](NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)C1=O ZINC001185933577 851399526 /nfs/dbraw/zinc/39/95/26/851399526.db2.gz AUPNELUITBEYCZ-AWEZNQCLSA-N -1 0 364.423 0.986 20 30 FCEDRM C#CCCN1CCC[C@@H](NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)C1=O ZINC001185933582 851400161 /nfs/dbraw/zinc/40/01/61/851400161.db2.gz AUPNELUITBEYCZ-CQSZACIVSA-N -1 0 364.423 0.986 20 30 FCEDRM CCS(=O)(=O)c1ccc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)s1 ZINC001186359993 851428309 /nfs/dbraw/zinc/42/83/09/851428309.db2.gz PWEGCCMGGPXMDS-UHFFFAOYSA-N -1 0 354.413 0.412 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C1(C(=O)C2CC2)CC1 ZINC001187659193 851590088 /nfs/dbraw/zinc/59/00/88/851590088.db2.gz JLDSEGCHYGMGSB-JTQLQIEISA-N -1 0 366.376 0.288 20 30 FCEDRM CCc1nc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cs1 ZINC001190049218 851854732 /nfs/dbraw/zinc/85/47/32/851854732.db2.gz VZJAWXCLMJKQFQ-JTQLQIEISA-N -1 0 369.405 0.862 20 30 FCEDRM Cc1cccc(F)c1S(=O)(=O)NCCn1cc(C#N)c(=O)[n-]c1=O ZINC001192715757 852281984 /nfs/dbraw/zinc/28/19/84/852281984.db2.gz VQKJJXTUWBSKOB-UHFFFAOYSA-N -1 0 352.347 0.247 20 30 FCEDRM CN1CCC(C#N)(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)CC1 ZINC001192754103 852289350 /nfs/dbraw/zinc/28/93/50/852289350.db2.gz YIEXCQUGJONXSD-UHFFFAOYSA-N -1 0 353.400 0.416 20 30 FCEDRM CCOC(=O)C(C)(C)S(=O)(=O)[N-]c1c(C#N)cnc2c(C#N)cnn21 ZINC001193016816 852338447 /nfs/dbraw/zinc/33/84/47/852338447.db2.gz IMCRMSRAOGQVBU-UHFFFAOYSA-N -1 0 362.371 0.556 20 30 FCEDRM C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC001193140229 852371042 /nfs/dbraw/zinc/37/10/42/852371042.db2.gz VQLFTPZHIQRRAW-NSHDSACASA-N -1 0 359.429 0.361 20 30 FCEDRM COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)c1cccc(C#N)c1[O-] ZINC001193643882 852465230 /nfs/dbraw/zinc/46/52/30/852465230.db2.gz GRHSHQBRMKBERX-MFKMUULPSA-N -1 0 350.352 0.494 20 30 FCEDRM Cc1cc(F)ncc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001193641121 852465264 /nfs/dbraw/zinc/46/52/64/852465264.db2.gz YLWMLZYSCCRHFA-LLVKDONJSA-N -1 0 367.339 0.685 20 30 FCEDRM COC(=O)Cn1cc([N-]S(=O)(=O)c2cc(OC)ccc2C#N)cn1 ZINC001193644574 852465272 /nfs/dbraw/zinc/46/52/72/852465272.db2.gz JQPIRSPGHSWBBK-UHFFFAOYSA-N -1 0 350.356 0.737 20 30 FCEDRM COC(=O)c1cc(S(=O)(=O)[N-]c2ncn(C)c2C#N)c(C)cc1O ZINC001195348971 852747020 /nfs/dbraw/zinc/74/70/20/852747020.db2.gz GQIQCXAUYHAHGS-UHFFFAOYSA-N -1 0 350.356 0.893 20 30 FCEDRM N#C[C@@H]([N-]S(=O)(=O)c1cc(Cl)c(Br)cc1F)C(N)=O ZINC001196834480 853017714 /nfs/dbraw/zinc/01/77/14/853017714.db2.gz NJYAMVXLPRHMTE-SSDOTTSWSA-N -1 0 370.587 0.897 20 30 FCEDRM Cc1ccc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])[nH]c1=O ZINC001199270359 853398555 /nfs/dbraw/zinc/39/85/55/853398555.db2.gz LVCFPMWHUWOWHE-SNVBAGLBSA-N -1 0 365.348 0.252 20 30 FCEDRM N#CCCCN1C[C@@]2(CC1=O)CCCCN2S(=O)(=O)c1ncc[n-]1 ZINC001278799249 862486828 /nfs/dbraw/zinc/48/68/28/862486828.db2.gz FQHQPTCBWGJNMN-HNNXBMFYSA-N -1 0 351.432 0.859 20 30 FCEDRM CN(Cc1nc(-c2cc(F)cc(C#N)c2)no1)C(N)=[NH+]P(=O)([O-])[O-] ZINC001211691941 854227432 /nfs/dbraw/zinc/22/74/32/854227432.db2.gz FKNLXSBNSHCLSF-UHFFFAOYSA-N -1 0 354.238 0.796 20 30 FCEDRM N#Cc1cn(CCNS(=O)(=O)c2ccc(C(F)F)cc2)c(=O)[n-]c1=O ZINC001213162699 854519223 /nfs/dbraw/zinc/51/92/23/854519223.db2.gz ZCICOQXOUMRIOK-UHFFFAOYSA-N -1 0 370.337 0.737 20 30 FCEDRM COC(=O)CN1C[C@H](O/C(=N\[O-])c2cc(OC)ccc2OC)CC1=O ZINC001223893626 856948900 /nfs/dbraw/zinc/94/89/00/856948900.db2.gz YAMZUZWCXCACHE-RRGFCBMYSA-N -1 0 352.343 0.630 20 30 FCEDRM COc1cc(C#N)ccc1CO[C@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001224189641 856967845 /nfs/dbraw/zinc/96/78/45/856967845.db2.gz PZCHODXAWFEFEZ-OAHLLOKOSA-N -1 0 370.427 0.672 20 30 FCEDRM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1nc(NC(C)=O)nc2[nH]cnc21 ZINC001225827877 857064071 /nfs/dbraw/zinc/06/40/71/857064071.db2.gz QWULQSYDJAAKAF-VIFPVBQESA-N -1 0 371.375 0.149 20 30 FCEDRM Cc1cc(C)c(C#N)c(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])n1 ZINC001226091882 857084030 /nfs/dbraw/zinc/08/40/30/857084030.db2.gz TWGAGGRWOXSSIT-ZDUSSCGKSA-N -1 0 355.416 0.538 20 30 FCEDRM CCOC(=O)C[C@@H](CC#N)Oc1nc(=O)[n-]c(C(=O)OC)c1[N+](=O)[O-] ZINC001226651302 857118687 /nfs/dbraw/zinc/11/86/87/857118687.db2.gz FNENRCOOMQUKBN-SSDOTTSWSA-N -1 0 354.275 0.491 20 30 FCEDRM N#Cc1ccc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1C#N ZINC001228260235 857199074 /nfs/dbraw/zinc/19/90/74/857199074.db2.gz PXIOXLLDECFDQL-HNNXBMFYSA-N -1 0 351.384 0.397 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc(Cl)nc2ncn(C)c21 ZINC001229028399 857244726 /nfs/dbraw/zinc/24/47/26/857244726.db2.gz WVPVUOYATYARAS-MRVPVSSYSA-N -1 0 362.795 0.855 20 30 FCEDRM N#CCC(=O)c1ccccc1O[C@@H](CN1CCOCC1)CS(=O)(=O)[O-] ZINC001233524007 857386469 /nfs/dbraw/zinc/38/64/69/857386469.db2.gz ISZIHEZVUWZLBR-ZDUSSCGKSA-N -1 0 368.411 0.750 20 30 FCEDRM CC(=NO)c1ccc(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1 ZINC001234083149 857395758 /nfs/dbraw/zinc/39/57/58/857395758.db2.gz FIWNHIXUZGUACL-OAHLLOKOSA-N -1 0 358.416 0.852 20 30 FCEDRM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1ccc(C(=O)C(=O)OC)cc1 ZINC001234443633 857405370 /nfs/dbraw/zinc/40/53/70/857405370.db2.gz JLVQRMYOMZYARJ-ZDUSSCGKSA-N -1 0 358.368 0.880 20 30 FCEDRM COc1cc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])ccc1C#N ZINC001234499854 857407241 /nfs/dbraw/zinc/40/72/41/857407241.db2.gz TUHNAMGDIPERRE-AWEZNQCLSA-N -1 0 356.400 0.534 20 30 FCEDRM C=CCOC(=O)[C@@H](N)CCCCNS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC001238672151 857478512 /nfs/dbraw/zinc/47/85/12/857478512.db2.gz UAGUNWBTTMOUGI-AWEZNQCLSA-N -1 0 370.427 0.890 20 30 FCEDRM CC(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)CSCC#N)s1 ZINC001251351057 857718617 /nfs/dbraw/zinc/71/86/17/857718617.db2.gz JTMNAKLLZTYGRP-UHFFFAOYSA-N -1 0 361.470 0.488 20 30 FCEDRM C#CCOC[C@H](O)CNc1ncc(S(=O)(=O)[O-])cc1Br ZINC001251827142 857755116 /nfs/dbraw/zinc/75/51/16/857755116.db2.gz XGQMTZNQWKOJDY-MRVPVSSYSA-N -1 0 365.205 0.513 20 30 FCEDRM C=CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1)C(=O)[O-] ZINC001256551554 858087903 /nfs/dbraw/zinc/08/79/03/858087903.db2.gz SQHOWSRKFNZQPI-JTQLQIEISA-N -1 0 358.372 0.060 20 30 FCEDRM C#CCCN1CCC[C@H](NS(=O)(=O)c2cccc(C(=O)[O-])c2)C1=O ZINC001260194448 858353212 /nfs/dbraw/zinc/35/32/12/858353212.db2.gz IGGCNGYPZSPQRD-AWEZNQCLSA-N -1 0 350.396 0.677 20 30 FCEDRM COc1ccc(C(=NS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)NO)nc1 ZINC001260403022 858369898 /nfs/dbraw/zinc/36/98/98/858369898.db2.gz BQYRPEVTQNFOHU-UHFFFAOYSA-N -1 0 367.339 0.608 20 30 FCEDRM COc1ncnc([N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1C#N ZINC001260600863 858400467 /nfs/dbraw/zinc/40/04/67/858400467.db2.gz VGPFFDSKOSMJRU-UHFFFAOYSA-N -1 0 368.396 0.561 20 30 FCEDRM COc1ncnc([N-]S(=O)(=O)c2cnc(NC(C)=O)s2)c1C#N ZINC001260701692 858415430 /nfs/dbraw/zinc/41/54/30/858415430.db2.gz KUNYSANHMXAEMV-UHFFFAOYSA-N -1 0 354.373 0.573 20 30 FCEDRM CC(=O)c1ccc(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)s1 ZINC001263290082 859147863 /nfs/dbraw/zinc/14/78/63/859147863.db2.gz CNGVLBGZIDTZFK-JTQLQIEISA-N -1 0 354.409 0.530 20 30 FCEDRM CN1C[C@@]2(F)CN(C(=O)C([O-])(C(F)(F)F)C(F)(F)F)C[C@@]2(F)C1=O ZINC001270430055 859750234 /nfs/dbraw/zinc/75/02/34/859750234.db2.gz DFUFBJMKFLDJDK-HTQZYQBOSA-N -1 0 370.196 0.573 20 30 FCEDRM N#CCCCN1CC[C@]2(CCN(C(=O)C[N-]C(=O)C(F)(F)F)C2)C1=O ZINC001272817939 860269692 /nfs/dbraw/zinc/26/96/92/860269692.db2.gz OCRUTOMOGGQTLT-CQSZACIVSA-N -1 0 360.336 0.420 20 30 FCEDRM O=C(CCC(=O)N1CC2(C1)CN(CC(F)F)C(=O)CO2)C1=CC=C[CH]1 ZINC001273759070 860583413 /nfs/dbraw/zinc/58/34/13/860583413.db2.gz GPPQJUPNGLVRSF-UHFFFAOYSA-N -1 0 353.345 0.741 20 30 FCEDRM N#Cc1cn(CCNC(=O)c2c[nH]c(Br)c2)c(=O)[n-]c1=O ZINC001301213901 866255623 /nfs/dbraw/zinc/25/56/23/866255623.db2.gz VAQSGAGCNKMCFG-UHFFFAOYSA-N -1 0 352.148 0.341 20 30 FCEDRM Cc1ccc(CS(=O)(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)c(F)c1 ZINC001309696388 866870734 /nfs/dbraw/zinc/87/07/34/866870734.db2.gz KPHDIKPFTBUMAN-UHFFFAOYSA-N -1 0 366.374 0.388 20 30 FCEDRM CON=Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 ZINC001317897217 867573239 /nfs/dbraw/zinc/57/32/39/867573239.db2.gz JXNQSGIDJIYWFV-UHFFFAOYSA-N -1 0 361.379 0.885 20 30 FCEDRM Cc1nn(CCC#N)c(C)c1CCC(=O)[N-]S(=O)(=O)C[C@H]1CCOC1 ZINC001319675059 867976997 /nfs/dbraw/zinc/97/69/97/867976997.db2.gz ISWGBYKUAITQQA-AWEZNQCLSA-N -1 0 368.459 0.829 20 30 FCEDRM N#Cc1cccc(-n2ccc(C(=O)[N-]S(=O)(=O)C3CCOCC3)n2)c1 ZINC001321152453 868382267 /nfs/dbraw/zinc/38/22/67/868382267.db2.gz TYLYGVDZGAGTPG-UHFFFAOYSA-N -1 0 360.395 0.983 20 30 FCEDRM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)c1cnn(C)c1 ZINC001321748048 868596069 /nfs/dbraw/zinc/59/60/69/868596069.db2.gz SDSUCMIFLOCSGS-UHFFFAOYSA-N -1 0 363.399 0.447 20 30 FCEDRM CC#CCS(=O)(=O)[N-]C(=O)c1cc(C(=O)OC)nn1-c1ccccc1 ZINC001324193008 869502325 /nfs/dbraw/zinc/50/23/25/869502325.db2.gz NBOLCLSFSAPTMV-UHFFFAOYSA-N -1 0 361.379 0.742 20 30 FCEDRM C[C@H](NC(=O)[C@H](C#N)Cn1[n-]c(C(F)(F)F)cc1=O)c1nncn1C ZINC001325200661 869812178 /nfs/dbraw/zinc/81/21/78/869812178.db2.gz LYHSLYCDSGUZTH-JGVFFNPUSA-N -1 0 357.296 0.753 20 30 FCEDRM Cc1c(S(=O)(=O)[N-]c2c(C#N)cnn2C2CCOCC2)cnn1C ZINC001343781181 870606447 /nfs/dbraw/zinc/60/64/47/870606447.db2.gz PHCXTLYKQYOHTN-UHFFFAOYSA-N -1 0 350.404 0.949 20 30 FCEDRM Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=Nn1c(=O)[n-][nH]c1=O ZINC001343846745 870634424 /nfs/dbraw/zinc/63/44/24/870634424.db2.gz BUFPDLFDPXUZIX-ZETCQYMHSA-N -1 0 360.783 0.089 20 30 FCEDRM COCc1nc(C)c(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)s1 ZINC001346053793 871623488 /nfs/dbraw/zinc/62/34/88/871623488.db2.gz HVKOUYWXJLCQIK-JTQLQIEISA-N -1 0 371.440 0.177 20 30 FCEDRM C=CC[C@@H](NC(=O)N[C@@H](C)c1ccc(S(=O)(=O)NC)cc1)C(=O)[O-] ZINC001330820058 872829139 /nfs/dbraw/zinc/82/91/39/872829139.db2.gz VIGCHZAXHKMWBJ-GXFFZTMASA-N -1 0 355.416 0.984 20 30 FCEDRM C=CCOC[C@@H](NC(=O)NC[C@H]1CCN(CC(F)(F)F)C1)C(=O)[O-] ZINC001332161416 873397778 /nfs/dbraw/zinc/39/77/78/873397778.db2.gz ZNQNIVLHSUGDRZ-GHMZBOCLSA-N -1 0 353.341 0.826 20 30 FCEDRM N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CC(C(=O)[O-])C3)C2=O)cc1 ZINC001601105759 970933424 /nfs/dbraw/zinc/93/34/24/970933424.db2.gz HJFXBHJQDFBQNP-ZDUSSCGKSA-N -1 0 356.338 0.306 20 30 FCEDRM C#CCCN1CCN(C(=O)C2=NN(c3ccccc3)[C@@H](C(=O)[O-])C2)CC1 ZINC001602675798 971254090 /nfs/dbraw/zinc/25/40/90/971254090.db2.gz RWZIXSBIUYRRPK-QGZVFWFLSA-N -1 0 354.410 0.873 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)[C@@]1(C)C[C@@H](NC(=O)OC(C)(C)C)CCO1 ZINC001602679389 971259913 /nfs/dbraw/zinc/25/99/13/971259913.db2.gz OXXRGVDCLZVHQQ-YVEFUNNKSA-N -1 0 354.403 0.995 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)[C@]1(C)C[C@@H](OC)CN1C(=O)OC(C)(C)C ZINC001602679889 971262442 /nfs/dbraw/zinc/26/24/42/971262442.db2.gz YQRPUGKGDUQKIK-PXAZEXFGSA-N -1 0 354.403 0.947 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC001602682955 971270517 /nfs/dbraw/zinc/27/05/17/971270517.db2.gz XEJYUKUPIZPWBT-GFCCVEGCSA-N -1 0 370.452 0.838 20 30 FCEDRM C#CCCCC(=O)N[C@@H](CNc1ccnc(-c2nnn[n-]2)n1)CC(C)C ZINC001573285262 946772956 /nfs/dbraw/zinc/77/29/56/946772956.db2.gz UOTFNJPDIGJLFP-CYBMUJFWSA-N -1 0 356.434 0.825 20 30 FCEDRM C#CCN(CC(=O)[O-])C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 ZINC001602691356 971295266 /nfs/dbraw/zinc/29/52/66/971295266.db2.gz IAPONQFWKKASCB-UHFFFAOYSA-N -1 0 366.395 0.296 20 30 FCEDRM C=C(Cl)C[C@H](NC(=O)[C@H](C)n1cnc(-c2nnn[n-]2)n1)C(=O)OCC ZINC001573295327 947014665 /nfs/dbraw/zinc/01/46/65/947014665.db2.gz PBOSUGBLUSDMIL-IUCAKERBSA-N -1 0 368.785 0.210 20 30 FCEDRM C=CC(=O)NCc1ccc(C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)cc1 ZINC001573300780 947122784 /nfs/dbraw/zinc/12/27/84/947122784.db2.gz NNKVQROCQXGDEO-UHFFFAOYSA-N -1 0 363.341 0.516 20 30 FCEDRM C[C@@H](C#N)C(=O)NC[C@@]1(C)CCCN(c2cncc(-c3nn[nH]n3)n2)C1 ZINC001573577066 947159732 /nfs/dbraw/zinc/15/97/32/947159732.db2.gz LRIBASOBFSXVSV-MEDUHNTESA-N -1 0 355.406 0.539 20 30 FCEDRM C#Cc1cccc(NC(=O)CNC(=O)c2cccn(CC(=O)[O-])c2=O)c1 ZINC001602707173 971341457 /nfs/dbraw/zinc/34/14/57/971341457.db2.gz KKZKPHHMOWSULX-UHFFFAOYSA-N -1 0 353.334 0.283 20 30 FCEDRM C[C@@H](C#N)C(=O)N[C@@H]1[C@H]2CN(c3nc(-c4nnn[n-]4)c(Cl)s3)C[C@H]21 ZINC001573586187 947279207 /nfs/dbraw/zinc/27/92/07/947279207.db2.gz LKBJBFBOGLLNBX-RULNZFCNSA-N -1 0 364.822 0.687 20 30 FCEDRM C=CCCOCC(=O)N1C[C@@H]2C[C@H]1CN2c1ccnc(-c2nnn[n-]2)n1 ZINC001573335756 947487923 /nfs/dbraw/zinc/48/79/23/947487923.db2.gz DAFIMJGSIAYBQT-RYUDHWBXSA-N -1 0 356.390 0.039 20 30 FCEDRM C=CCCO[C@@H](C)C(=O)N[C@@H]1CCN(c2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573337143 947513116 /nfs/dbraw/zinc/51/31/16/947513116.db2.gz VECOKLXPMPRNOR-NWDGAFQWSA-N -1 0 358.406 0.333 20 30 FCEDRM C=CCCO[C@@H](C)C(=O)NC1CC(CNc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573337158 947514589 /nfs/dbraw/zinc/51/45/89/947514589.db2.gz VIQGRJDHASVDPJ-HIFPTAJRSA-N -1 0 372.433 0.367 20 30 FCEDRM C=CCOCCCC(=O)N1C[C@@H](C)[C@@H](Nc2ccnc(-c3nnn[n-]3)n2)C1 ZINC001573347864 947576176 /nfs/dbraw/zinc/57/61/76/947576176.db2.gz JCLJCIZHBCCGSI-OLZOCXBDSA-N -1 0 372.433 0.320 20 30 FCEDRM C=CCOCCCC(=O)N1CCCN(c2ccnc(-c3nnn[n-]3)n2)CC1 ZINC001573347945 947578253 /nfs/dbraw/zinc/57/82/53/947578253.db2.gz KDWBYRCLVZDDPV-UHFFFAOYSA-N -1 0 372.433 0.678 20 30 FCEDRM COc1ccc(NC(=O)Cn2cnc(-c3nnn[n-]3)c2C#N)c([N+](=O)[O-])c1 ZINC000826209493 947609904 /nfs/dbraw/zinc/60/99/04/947609904.db2.gz DZKWGOIYQFUIJJ-UHFFFAOYSA-N -1 0 369.301 0.490 20 30 FCEDRM C[C@H](c1cccc(C#N)c1)N(C)c1[nH]c(=O)n(C)c(=O)c1-c1nnn[n-]1 ZINC001575510132 949120486 /nfs/dbraw/zinc/12/04/86/949120486.db2.gz GLUJXOOPDZRKFR-SECBINFHSA-N -1 0 352.358 0.323 20 30 FCEDRM CC[C@]1(C(=O)[O-])CCCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC001589594088 949122367 /nfs/dbraw/zinc/12/23/67/949122367.db2.gz JJQIJRLHCKELOI-NJWFCXLTSA-N -1 0 364.402 0.799 20 30 FCEDRM CCCCCC[C@@H](C)NC(=O)Cn1c(=O)c(C#N)cn(CC(=O)[O-])c1=O ZINC001589645112 949721355 /nfs/dbraw/zinc/72/13/55/949721355.db2.gz OFQQIDYPRQLYGG-GFCCVEGCSA-N -1 0 364.402 0.441 20 30 FCEDRM N#Cc1ncc(N[C@@H](CO)C[C@H](O)c2ccccc2)nc1-c1nnn[n-]1 ZINC001570957516 949892706 /nfs/dbraw/zinc/89/27/06/949892706.db2.gz VLBPXYZXXPGIAN-YPMHNXCESA-N -1 0 352.358 0.425 20 30 FCEDRM N#CCCc1ccc(NC(=O)NCCn2cnc(-c3nnn[n-]3)n2)cc1 ZINC001570957778 949904706 /nfs/dbraw/zinc/90/47/06/949904706.db2.gz ZPQMIDOQBUQKLC-UHFFFAOYSA-N -1 0 352.362 0.736 20 30 FCEDRM CCN(CCC#N)S(=O)(=O)N1C[C@H](C(=O)[O-])C[C@H](c2cnn(C)c2)C1 ZINC001589729821 950486181 /nfs/dbraw/zinc/48/61/81/950486181.db2.gz AFVJKEURDAHOLL-QWHCGFSZSA-N -1 0 369.447 0.391 20 30 FCEDRM CCOC(=O)CON=C(C(=O)N1C[C@@H](C(=O)[O-])CC[C@H]1C)c1ccn[nH]1 ZINC001590648555 950969043 /nfs/dbraw/zinc/96/90/43/950969043.db2.gz UDYSTGNPEMJVGJ-MNOVXSKESA-N -1 0 366.374 0.405 20 30 FCEDRM C[C@@H](C#N)C(=O)N1CC[C@@]2(C1)CCCN(c1ccnc(-c3nnn[n-]3)n1)C2 ZINC001571032759 951556725 /nfs/dbraw/zinc/55/67/25/951556725.db2.gz NGTMCGYYGIGTDG-SJCJKPOMSA-N -1 0 367.417 0.635 20 30 FCEDRM CC(C)(C)OC(=O)N1CCO[C@H](CNC(=O)[C@](C)(C#N)CC(=O)[O-])C1 ZINC001602893129 971806913 /nfs/dbraw/zinc/80/69/13/971806913.db2.gz NVHPLDHVWCWEHR-BZNIZROVSA-N -1 0 355.391 0.743 20 30 FCEDRM CN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@](C)(C#N)CC(=O)[O-] ZINC001593719560 954243427 /nfs/dbraw/zinc/24/34/27/954243427.db2.gz WNLUPRFNKRVSLI-QGZVFWFLSA-N -1 0 361.354 0.859 20 30 FCEDRM CN(C[C@H](O)c1cccc(C#N)c1)C(=O)[C@@H]1CCCN(CC(=O)[O-])C1=O ZINC001593727070 954284160 /nfs/dbraw/zinc/28/41/60/954284160.db2.gz PWGLGPLTYADXIO-GJZGRUSLSA-N -1 0 359.382 0.373 20 30 FCEDRM COC(=O)CCN(CC(=O)[O-])S(=O)(=O)c1ccc(C#N)cc1OC 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RBKPGKJUNCXHFQ-GDLCADMTSA-N -1 0 365.411 0.595 20 30 FCEDRM N#C[C@]12CN(C(=O)NC3CCC(C(=O)[O-])CC3)C[C@H]1CS(=O)(=O)C2 ZINC001594611773 956220831 /nfs/dbraw/zinc/22/08/31/956220831.db2.gz DAOWCIMORJMLPC-NMADNCOTSA-N -1 0 355.416 0.210 20 30 FCEDRM N#C[C@]12CN(CCOc3ccccc3C(=O)[O-])C[C@H]1CS(=O)(=O)C2 ZINC001594612108 956225941 /nfs/dbraw/zinc/22/59/41/956225941.db2.gz ZQDDOAMKAXHIST-BLLLJJGKSA-N -1 0 350.396 0.634 20 30 FCEDRM N#Cc1ccc(CNC(=O)N[C@@H]2CCCCN(CC(=O)[O-])C2=O)cc1F ZINC001594620916 956279950 /nfs/dbraw/zinc/27/99/50/956279950.db2.gz WADWBNDZZXSSOT-CQSZACIVSA-N -1 0 362.361 0.962 20 30 FCEDRM N#Cc1ccc(N2C[C@@H](C(=O)N3C[C@H]4COC[C@@]4(C(=O)[O-])C3)CC2=O)cc1 ZINC001594621008 956282006 /nfs/dbraw/zinc/28/20/06/956282006.db2.gz CSITWZULUIQVKX-NJSLBKSFSA-N -1 0 369.377 0.471 20 30 FCEDRM N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(CC(=O)[O-])C3=O)CC2)cc1 ZINC001594621377 956284200 /nfs/dbraw/zinc/28/42/00/956284200.db2.gz JJOAMRKEZVIZBR-INIZCTEOSA-N -1 0 370.409 0.530 20 30 FCEDRM 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1195797237 /nfs/dbraw/zinc/79/72/37/1195797237.db2.gz TVRUUQRXIADDDZ-SJORKVTESA-N -1 0 361.442 0.747 20 30 FCEDRM N#Cc1c[n-]c(=O)n(CC(=O)N2CCC(Cc3ccccc3)CC2)c1=O ZINC000592354523 1196602404 /nfs/dbraw/zinc/60/24/04/1196602404.db2.gz KCBKDGYJGHZIGJ-UHFFFAOYSA-N -1 0 352.394 0.890 20 30 FCEDRM C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC1CN(Cc2cc(=O)n3[n-]ccc3n2)C1 ZINC001031088276 1197645557 /nfs/dbraw/zinc/64/55/57/1197645557.db2.gz PLOUCYNLXILGDU-YOEHRIQHSA-N -1 0 357.414 0.304 20 30 FCEDRM Cn1cc(C(N)=O)cc1C([O-])=C(C#N)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000787057380 1200862086 /nfs/dbraw/zinc/86/20/86/1200862086.db2.gz VYKCXXAXELBNEU-CYBMUJFWSA-N -1 0 369.337 0.671 20 30 FCEDRM CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)N(C)CCCc1[nH]nc(N)c1C#N ZINC000790005356 1201048830 /nfs/dbraw/zinc/04/88/30/1201048830.db2.gz OTVKXPLFWJCPEZ-NSHDSACASA-N -1 0 374.367 0.958 20 30 FCEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2cn(C)nn2)cc1OC ZINC000808978735 1202908405 /nfs/dbraw/zinc/90/84/05/1202908405.db2.gz AKCBZYRPSFLYRQ-LBPRGKRZSA-N -1 0 357.370 0.514 20 30 FCEDRM N#CC(C(=O)NCc1ccc([N+](=O)[O-])cc1)=C([O-])c1cc2n(n1)CCO2 ZINC000810710140 1202950800 /nfs/dbraw/zinc/95/08/00/1202950800.db2.gz NRYUEGCNXBBYIQ-GFCCVEGCSA-N -1 0 355.310 0.823 20 30 FCEDRM N#Cc1cncc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCOCC3)cc2)c1 ZINC000813981882 1203008523 /nfs/dbraw/zinc/00/85/23/1203008523.db2.gz KQKNVJDGYJBSDV-UHFFFAOYSA-N -1 0 372.406 0.909 20 30 FCEDRM Cc1c(C([O-])=C(C#N)C(=O)NCCCOC(C)C)nnn1-c1ccn(C)n1 ZINC000815904474 1203055771 /nfs/dbraw/zinc/05/57/71/1203055771.db2.gz GTMOJEQFNWEXLV-ZDUSSCGKSA-N -1 0 373.417 0.563 20 30 FCEDRM N#CCc1ccccc1CC(=O)[N-]S(=O)(=O)c1cnn([C@@H]2CCOC2)c1 ZINC000816465717 1203067431 /nfs/dbraw/zinc/06/74/31/1203067431.db2.gz HTIZNTHKWGOPGM-OAHLLOKOSA-N -1 0 374.422 0.958 20 30 FCEDRM C#CCn1ccc(CN(CC)C(=O)C(=O)N2CCC[C@H](CC(=O)[O-])C2)n1 ZINC000817905314 1203125567 /nfs/dbraw/zinc/12/55/67/1203125567.db2.gz FNXNNLMGTCFHGZ-CQSZACIVSA-N -1 0 360.414 0.578 20 30 FCEDRM CCCOc1ccc(CNC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)cc1OC ZINC001136088846 1203129138 /nfs/dbraw/zinc/12/91/38/1203129138.db2.gz ZQSDOKNTQQUPND-UHFFFAOYSA-N -1 0 372.381 0.934 20 30 FCEDRM CC(C)N(C)c1ccc(/C=C\C(=O)c2c([O-])n(C)c(=O)n(C)c2=O)cn1 ZINC000821012692 1203198669 /nfs/dbraw/zinc/19/86/69/1203198669.db2.gz NEHFREZTULMCPW-VURMDHGXSA-N -1 0 358.398 0.925 20 30 FCEDRM N#Cc1cn(CC(=O)NC2(c3ccccc3)CCOCC2)c(=O)[n-]c1=O ZINC001136725888 1203260170 /nfs/dbraw/zinc/26/01/70/1203260170.db2.gz FFUQNWISWDCSRX-UHFFFAOYSA-N -1 0 354.366 0.643 20 30 FCEDRM C[C@@H]1CN(c2ncccc2C#N)C[C@H]1NC(=O)CCc1n[nH]c(=O)[n-]c1=O ZINC001090844547 1203311950 /nfs/dbraw/zinc/31/19/50/1203311950.db2.gz DWVHJNDZMGYWPL-ZWNOBZJWSA-N -1 0 369.385 0.123 20 30 FCEDRM Cc1nc[nH]c(=O)c1CCC(=O)N[C@@H]1CN(c2cncc(C#N)n2)C[C@H]1C ZINC001090844216 1203312113 /nfs/dbraw/zinc/31/21/13/1203312113.db2.gz ATZNCKCISJQRNM-IAQYHMDHSA-N -1 0 367.413 0.726 20 30 FCEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N1C[C@H]2CN(Cc3n[nH]c(=O)[n-]3)C[C@@]2(C)C1 ZINC001091683161 1204821291 /nfs/dbraw/zinc/82/12/91/1204821291.db2.gz VZTFFFWREQUIKD-ZXTQRBJTSA-N -1 0 361.446 0.772 20 30 FCEDRM N#Cc1cn(CCNC(=O)c2cnc3ccc(F)cc3c2)c(=O)[n-]c1=O ZINC001148392921 1204830071 /nfs/dbraw/zinc/83/00/71/1204830071.db2.gz NTRCOFNLQDMDMU-UHFFFAOYSA-N -1 0 353.313 0.938 20 30 FCEDRM Cc1ccnc(C2CCN(C(=O)Cn3cc(C#N)c(=O)[n-]c3=O)CC2)n1 ZINC001179101150 1206373387 /nfs/dbraw/zinc/37/33/87/1206373387.db2.gz UOHVJJLBGNRZKU-UHFFFAOYSA-N -1 0 354.370 0.325 20 30 FCEDRM N#C[C@H]1CNCCN1C(=O)COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC001182547646 1206438981 /nfs/dbraw/zinc/43/89/81/1206438981.db2.gz KIUIQTSOJRATEQ-JSGCOSHPSA-N -1 0 374.422 0.283 20 30 FCEDRM Cc1cc(C(=O)NC2CCN(c3[n-]c(=O)n(C)c(=O)c3C#N)CC2)c(C)o1 ZINC001185204029 1206475847 /nfs/dbraw/zinc/47/58/47/1206475847.db2.gz LJZQLPCHSXTFRS-UHFFFAOYSA-N -1 0 371.397 0.554 20 30 FCEDRM Cn1c(=O)[n-]c(Nc2ccc(Cc3nnc4n3CCC4)cc2)c(C#N)c1=O ZINC001186111672 1206493395 /nfs/dbraw/zinc/49/33/95/1206493395.db2.gz GBXSXNGSWDOTEM-UHFFFAOYSA-N -1 0 363.381 0.817 20 30 FCEDRM C[NH+]1CCN(Cc2ccccc2C(=O)N(O)C(=N)c2nonc2N)CC1 ZINC001188338797 1207445602 /nfs/dbraw/zinc/44/56/02/1207445602.db2.gz QUYVMUTWFNCIQS-UHFFFAOYSA-N -1 0 359.390 0.256 20 30 FCEDRM C#Cc1ccc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1 ZINC001188743106 1207478689 /nfs/dbraw/zinc/47/86/89/1207478689.db2.gz ZQQJDHUKDVHOIO-HNNXBMFYSA-N -1 0 354.366 0.323 20 30 FCEDRM COc1cc([O-])c(C(=O)n2c(N)c(C#N)c(N)nc2=NC2CC2)c(OC)c1 ZINC001190110513 1207649461 /nfs/dbraw/zinc/64/94/61/1207649461.db2.gz RPEYBAIEYBAWDQ-UHFFFAOYSA-N -1 0 370.369 0.394 20 30 FCEDRM N#Cc1cccc(C(=O)N2CCC(NC(=O)N3CCOCC3)CC2)c1[O-] ZINC001193646365 1207884036 /nfs/dbraw/zinc/88/40/36/1207884036.db2.gz IAMSZGGGKKFWBR-UHFFFAOYSA-N -1 0 358.398 0.910 20 30 FCEDRM CC(=O)N1CC2(C1)CN(C(=O)c1cccc(C#N)c1[O-])C[C@H]2C(=O)N(C)C ZINC001193646183 1207884166 /nfs/dbraw/zinc/88/41/66/1207884166.db2.gz DUMWNHNGYPBCPG-HNNXBMFYSA-N -1 0 370.409 0.273 20 30 FCEDRM N=C(c1nonc1N)N([O-])C(=O)c1nccn(Cc2ccc(F)cc2)c1=O ZINC001196109818 1208053912 /nfs/dbraw/zinc/05/39/12/1208053912.db2.gz FSOOMZVKVKKTBP-UHFFFAOYSA-N -1 0 373.304 0.253 20 30 FCEDRM C=CCn1cc(CNC(=O)CN(CC(=O)[O-])c2ccc(OC)cc2)nn1 ZINC000853010877 1209582405 /nfs/dbraw/zinc/58/24/05/1209582405.db2.gz PBZDSPVCXSESCE-UHFFFAOYSA-N -1 0 359.386 0.680 20 30 FCEDRM C[C@H]1CN(C(=O)C(=O)NCCNc2ncccc2C#N)CC[C@H]1C(=O)[O-] ZINC000861716899 1209877236 /nfs/dbraw/zinc/87/72/36/1209877236.db2.gz XECWWJDURATOBE-WCQYABFASA-N -1 0 359.386 0.051 20 30 FCEDRM C=CC[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1O ZINC001221032702 1225192805 /nfs/dbraw/zinc/19/28/05/1225192805.db2.gz CGGYILIUJUKVFI-OAGGEKHMSA-N -1 0 371.441 0.607 20 30 FCEDRM C#CC[C@H](CC(=O)N[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@@H]1O)c1ccccc1 ZINC001221182305 1225257249 /nfs/dbraw/zinc/25/72/49/1225257249.db2.gz PCSUZQQFHPYEFS-OAGGEKHMSA-N -1 0 369.425 0.369 20 30 FCEDRM CN(C)C(=O)CN1C[C@@H]2COC[C@H](C1)N2C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001274630236 1211091165 /nfs/dbraw/zinc/09/11/65/1211091165.db2.gz JCMBTCJVQOHTNE-IYBDPMFKSA-N -1 0 360.434 0.036 20 30 FCEDRM C=C1CC(C)(C(=O)N2C[C@@H](C)[C@H](NC(=O)c3c[n-]n4c3nccc4=O)C2)C1 ZINC000958661724 1213423183 /nfs/dbraw/zinc/42/31/83/1213423183.db2.gz HMJDFEFGRREIER-TZMCWYRMSA-N -1 0 369.425 0.956 20 30 FCEDRM C#Cc1cncc(C(=O)N2C[C@@H](C)[C@H](NC(=O)c3[nH]nc(C)c3[O-])C2)c1 ZINC000958703454 1213424809 /nfs/dbraw/zinc/42/48/09/1213424809.db2.gz JXCFIABMNVOLLM-QMTHXVAHSA-N -1 0 353.382 0.691 20 30 FCEDRM C=C(C)C[C@@H](NC(C)=O)C(=O)N1C[C@H]2CCN(Cc3n[nH]c(=O)[n-]3)C[C@H]21 ZINC001221851795 1225505568 /nfs/dbraw/zinc/50/55/68/1225505568.db2.gz COLCBBIRTKSTNI-MGPQQGTHSA-N -1 0 362.434 0.014 20 30 FCEDRM N#Cc1ccc(N2C[C@@H](O)[C@H](NC(=O)c3ccc4oc(=O)nc-4[n-]3)C2)cn1 ZINC001041109084 1214705302 /nfs/dbraw/zinc/70/53/02/1214705302.db2.gz PNHLWPWAFBKKOL-CHWSQXEVSA-N -1 0 366.337 0.175 20 30 FCEDRM N#Cc1ccc(N2C[C@@H](NC(=O)c3ccc4oc(=O)nc-4[n-]3)[C@@H](O)C2)cn1 ZINC001044070390 1217801519 /nfs/dbraw/zinc/80/15/19/1217801519.db2.gz PNHLWPWAFBKKOL-OLZOCXBDSA-N -1 0 366.337 0.175 20 30 FCEDRM N#Cc1ccc(N2CC[C@@H]3CCN(C(=O)Cn4c(=O)[n-][nH]c4=O)C[C@@H]32)nc1 ZINC001045081438 1217898558 /nfs/dbraw/zinc/89/85/58/1217898558.db2.gz XZYCCNNGRPOLII-STQMWFEESA-N -1 0 369.385 0.083 20 30 FCEDRM C[C@@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)[C@H](CNc2cnc(C#N)cn2)C1 ZINC001048410567 1218263774 /nfs/dbraw/zinc/26/37/74/1218263774.db2.gz GDXLWPFKILEKDL-KOLCDFICSA-N -1 0 370.373 0.297 20 30 FCEDRM CC[C@@H]1[C@@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)CCN1c1ncccc1C#N ZINC001048772049 1218314204 /nfs/dbraw/zinc/31/42/04/1218314204.db2.gz NXHDIUOBIKLITP-NWDGAFQWSA-N -1 0 357.374 0.130 20 30 FCEDRM CC[C@@H]1[C@@H](NC(=O)c2cnc([O-])n(C)c2=O)CCN1c1ccc(C#N)nc1 ZINC001048930570 1218343500 /nfs/dbraw/zinc/34/35/00/1218343500.db2.gz PHBJYGYDJBYCNI-LSDHHAIUSA-N -1 0 368.397 0.540 20 30 FCEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2Cc1nc(=O)n(C)[nH]1 ZINC001097096856 1218688196 /nfs/dbraw/zinc/68/81/96/1218688196.db2.gz YHDDERGRRPTRNX-ZSAUSMIDSA-N -1 0 361.446 0.311 20 30 FCEDRM C[C@@H]1CN(C(=O)Cn2c(=O)[n-][nH]c2=O)C[C@H]1CNc1ncccc1C#N ZINC001054423256 1218922036 /nfs/dbraw/zinc/92/20/36/1218922036.db2.gz WLVHCMVSGAOYJG-ZYHUDNBSSA-N -1 0 357.374 0.163 20 30 FCEDRM C[C@@H]1CN(C(=O)c2n[nH]c(=O)[n-]c2=O)C[C@H]1CNc1ncccc1C#N ZINC001054690959 1218948605 /nfs/dbraw/zinc/94/86/05/1218948605.db2.gz SEARMQAQJLKZAX-MWLCHTKSSA-N -1 0 355.358 0.370 20 30 FCEDRM Cc1nc(NC[C@@H]2CN(C(=O)c3n[nH]c(=O)[n-]c3=O)C[C@H]2C)ccc1C#N ZINC001054691568 1218949458 /nfs/dbraw/zinc/94/94/58/1218949458.db2.gz YGYWGEJADZZVJT-BXKDBHETSA-N -1 0 369.385 0.678 20 30 FCEDRM N#Cc1c(F)cccc1N1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cn1c(=O)[n-][nH]c1=O)C2 ZINC001055075035 1218990592 /nfs/dbraw/zinc/99/05/92/1218990592.db2.gz OUUUSGUDCZXKIL-LQJRIPTKSA-N -1 0 372.360 0.626 20 30 FCEDRM N#Cc1c(F)cccc1N1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1n[nH]c(=O)[n-]c1=O)C2 ZINC001055256759 1219020135 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PIUNOKVXGDOLIS-GFCCVEGCSA-N -1 0 374.397 0.989 20 30 FCEDRM C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)n1ccc(C=NO)nc1=O ZINC000749795833 1219810964 /nfs/dbraw/zinc/81/09/64/1219810964.db2.gz NOGYONFKTYTTDU-WCQYABFASA-N -1 0 358.354 0.569 20 30 FCEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@]12CCC[C@H]1CN(Cc1n[nH]c(=O)[n-]1)C2 ZINC001098842271 1219838851 /nfs/dbraw/zinc/83/88/51/1219838851.db2.gz XDEPYOFCTWQNML-AHXJXLJNSA-N -1 0 361.446 0.962 20 30 FCEDRM CCOC(=O)c1cnn(CC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)c1C#N ZINC000758868009 1220271597 /nfs/dbraw/zinc/27/15/97/1220271597.db2.gz OCSGDFCTSNMOTI-UHFFFAOYSA-N -1 0 371.309 0.796 20 30 FCEDRM C#CCNC(=S)C(C(=O)c1ccc([O-])c(C(N)=O)c1)[n+]1cccc([O-])c1 ZINC000759057946 1220287927 /nfs/dbraw/zinc/28/79/27/1220287927.db2.gz FZRKHDKOGYOLPQ-UHFFFAOYSA-O -1 0 370.410 0.918 20 30 FCEDRM CCOCCCNC(=O)C(C#N)=C([O-])c1nnn(Cc2cc(C)no2)c1C ZINC000796742610 1221034038 /nfs/dbraw/zinc/03/40/38/1221034038.db2.gz ULWLSVGGTJKYKI-CQSZACIVSA-N -1 0 374.401 0.797 20 30 FCEDRM 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ZINC001163065884 850349270 /nfs/dbraw/zinc/34/92/70/850349270.db2.gz MQFBVHIFVIGJPS-SNVBAGLBSA-N -1 0 361.364 0.787 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1nc(Cl)ncc1F ZINC001163066234 850349925 /nfs/dbraw/zinc/34/99/25/850349925.db2.gz REAIXBQHKSDCIG-ZETCQYMHSA-N -1 0 360.735 0.790 20 30 FCEDRM Cc1nnc(Cl)cc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163066819 850350676 /nfs/dbraw/zinc/35/06/76/850350676.db2.gz YOHXNMYLJUOEBR-JTQLQIEISA-N -1 0 356.772 0.959 20 30 FCEDRM COCc1ccnc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])n1 ZINC001163069358 850352038 /nfs/dbraw/zinc/35/20/38/850352038.db2.gz YYEFHKWGIMBBKS-SNVBAGLBSA-N -1 0 352.353 0.143 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1cnc2c(n1)CCCC2 ZINC001163072287 850352588 /nfs/dbraw/zinc/35/25/88/850352588.db2.gz NWRNNVWXUQIXHN-ZDUSSCGKSA-N -1 0 362.392 0.876 20 30 FCEDRM CSc1cncc(N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])n1 ZINC001163071933 850352880 /nfs/dbraw/zinc/35/28/80/850352880.db2.gz KXRSQQFZOMTCRG-JTQLQIEISA-N -1 0 354.394 0.719 20 30 FCEDRM Nc1cc([N+](=O)[O-])cnc1N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-] ZINC001163071937 850352957 /nfs/dbraw/zinc/35/29/57/850352957.db2.gz KYABWCMOYZCDJJ-VIFPVBQESA-N -1 0 367.324 0.092 20 30 FCEDRM CSc1ccc(N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])nn1 ZINC001163071301 850352991 /nfs/dbraw/zinc/35/29/91/850352991.db2.gz BSEYPAKDYFGQAP-SNVBAGLBSA-N -1 0 354.394 0.719 20 30 FCEDRM Cn1c(=O)[n-]c(NCC(F)(F)CNC(=O)OC(C)(C)C)c(C#N)c1=O ZINC001163107032 850355130 /nfs/dbraw/zinc/35/51/30/850355130.db2.gz TUXYMYKABRUQRR-UHFFFAOYSA-N -1 0 359.333 0.517 20 30 FCEDRM N#Cc1cn(CCNC(=O)c2cc(Br)c[nH]2)c(=O)[n-]c1=O ZINC001167523434 850548005 /nfs/dbraw/zinc/54/80/05/850548005.db2.gz DHZGFNZDHINHIV-UHFFFAOYSA-N -1 0 352.148 0.341 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1ccnc(C(=O)OC)c1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170744182 850662765 /nfs/dbraw/zinc/66/27/65/850662765.db2.gz OAJDVRKHOGDUNH-QLJPJBMISA-N -1 0 365.411 0.255 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1nc(C)c(F)c(OC)n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742540 850662775 /nfs/dbraw/zinc/66/27/75/850662775.db2.gz JNJQFCAGSHRESD-RFAUZJTJSA-N -1 0 370.406 0.898 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1ncccc1C(N)=S)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170742845 850662950 /nfs/dbraw/zinc/66/29/50/850662950.db2.gz RONCGDBROCMTMT-RFAUZJTJSA-N -1 0 366.468 0.681 20 30 FCEDRM C=C[C@@H]1C[C@]1(Nc1ccc2ncn(C)c2n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170743088 850662963 /nfs/dbraw/zinc/66/29/63/850662963.db2.gz VIFYOBMLJTVUBA-QLJPJBMISA-N -1 0 361.427 0.933 20 30 FCEDRM CC(C)=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O ZINC001174788457 850746082 /nfs/dbraw/zinc/74/60/82/850746082.db2.gz HDMNKDSYIFMZDD-ISCDUZKHSA-N -1 0 369.274 0.546 20 30 FCEDRM Cc1ccc(CC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cn1 ZINC001177254113 850832644 /nfs/dbraw/zinc/83/26/44/850832644.db2.gz AGYTYLZRHRHJDJ-ZDUSSCGKSA-N -1 0 363.376 0.475 20 30 FCEDRM C[C@@H](C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])c1cccnc1 ZINC001177797210 850869088 /nfs/dbraw/zinc/86/90/88/850869088.db2.gz MKIMTDDXTFYGCV-PWSUYJOCSA-N -1 0 363.376 0.728 20 30 FCEDRM N#Cc1ccccc1CC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001181805579 851134646 /nfs/dbraw/zinc/13/46/46/851134646.db2.gz LXJBZTADUBPLPA-CQSZACIVSA-N -1 0 373.371 0.643 20 30 FCEDRM N=C(c1nonc1N)N(O)C(=O)CCn1cc(Br)ccc1=O ZINC001183224141 851235130 /nfs/dbraw/zinc/23/51/30/851235130.db2.gz DPDVRFIEOJDFEU-UHFFFAOYSA-N -1 0 371.151 0.209 20 30 FCEDRM CC(C)C[C@](C)(O)C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001183973075 851281400 /nfs/dbraw/zinc/28/14/00/851281400.db2.gz LJKCKNHPCWHOQZ-PWSUYJOCSA-N -1 0 358.397 0.326 20 30 FCEDRM [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)[C@H]1CCCC[C@@H]1CO ZINC001184172123 851292616 /nfs/dbraw/zinc/29/26/16/851292616.db2.gz ATDSGLHUIIUMPM-WOPDTQHZSA-N -1 0 370.408 0.328 20 30 FCEDRM N#C[C@H](NC(=O)[C@H](CC(=O)[O-])Sc1nc2ccccc2s1)C(N)=O ZINC001184736829 851320366 /nfs/dbraw/zinc/32/03/66/851320366.db2.gz CCMIYHFCPIHRIT-WPRPVWTQSA-N -1 0 364.408 0.725 20 30 FCEDRM N#Cc1cnn(-c2ncccn2)c1[N-]S(=O)(=O)c1cnc(Cl)nc1 ZINC001185005303 851332944 /nfs/dbraw/zinc/33/29/44/851332944.db2.gz CRDGGTNYYHHILC-UHFFFAOYSA-N -1 0 362.762 0.778 20 30 FCEDRM C=CCOC[C@H]1c2nnn(CC)c2CCN1S(=O)(=O)c1ncc[n-]1 ZINC001190699679 851946833 /nfs/dbraw/zinc/94/68/33/851946833.db2.gz XBJBOVXURSDOAB-LBPRGKRZSA-N -1 0 352.420 0.512 20 30 FCEDRM N#Cc1cnc(CNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2[O-])s1 ZINC001191045848 852006804 /nfs/dbraw/zinc/00/68/04/852006804.db2.gz KDTVQNKJGBLWJS-UHFFFAOYSA-N -1 0 372.815 0.951 20 30 FCEDRM C[C@@H]1CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)CC#N)cc2)C[C@@H](C)O1 ZINC001192972140 852327290 /nfs/dbraw/zinc/32/72/90/852327290.db2.gz NJCJIRSFKNZMMW-VXGBXAGGSA-N -1 0 373.456 0.750 20 30 FCEDRM COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)c1cccc(C#N)c1[O-] ZINC001193643880 852465161 /nfs/dbraw/zinc/46/51/61/852465161.db2.gz GRHSHQBRMKBERX-GWCFXTLKSA-N -1 0 350.352 0.494 20 30 FCEDRM CCc1cnccc1C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-] ZINC001196151008 852901072 /nfs/dbraw/zinc/90/10/72/852901072.db2.gz SHEJDJXKEBQZMT-GFCCVEGCSA-N -1 0 363.376 0.800 20 30 FCEDRM Cc1ccc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])[nH]c1=O ZINC001199270355 853398661 /nfs/dbraw/zinc/39/86/61/853398661.db2.gz LVCFPMWHUWOWHE-JTQLQIEISA-N -1 0 365.348 0.252 20 30 FCEDRM C#Cc1nc(Br)cnc1[N-]S(=O)(=O)CCCC(=O)OC ZINC001201905067 853555115 /nfs/dbraw/zinc/55/51/15/853555115.db2.gz FDFHMQGLDPZAAE-UHFFFAOYSA-N -1 0 362.205 0.915 20 30 FCEDRM CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc([O-])c(C#N)c1 ZINC001279060392 862621136 /nfs/dbraw/zinc/62/11/36/862621136.db2.gz WHCDWMLDGFBSLH-OKILXGFUSA-N -1 0 364.427 0.359 20 30 FCEDRM C=CCN1C(=O)COCC12CN(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C2 ZINC001279231843 862776726 /nfs/dbraw/zinc/77/67/26/862776726.db2.gz ZZAVHEWJEMXELN-UHFFFAOYSA-N -1 0 366.395 0.173 20 30 FCEDRM N#CC1(NC(=O)[C@@H]2CCSC23CN(C(=O)c2cc(=O)[nH][n-]2)C3)CCC1 ZINC001279265957 862802246 /nfs/dbraw/zinc/80/22/46/862802246.db2.gz PULIDYIRJXXQFK-JTQLQIEISA-N -1 0 361.427 0.625 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])OCc1cccc(S(N)(=O)=O)c1 ZINC001222758534 856871206 /nfs/dbraw/zinc/87/12/06/856871206.db2.gz HKRQGZDKHMZDBF-GFCCVEGCSA-N -1 0 365.429 0.310 20 30 FCEDRM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1cc(COC)nc(=S)[nH]1 ZINC001225932254 857072386 /nfs/dbraw/zinc/07/23/86/857072386.db2.gz GPLFNNCLCUKGTI-JTQLQIEISA-N -1 0 350.418 0.750 20 30 FCEDRM C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1ccc(S(C)(=O)=O)cc1 ZINC001225983944 857076100 /nfs/dbraw/zinc/07/61/00/857076100.db2.gz OVHYQODMLBPTRG-LBPRGKRZSA-N -1 0 350.414 0.928 20 30 FCEDRM N#Cc1cc(C#N)cc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])c1 ZINC001226895728 857130279 /nfs/dbraw/zinc/13/02/79/857130279.db2.gz DLVWCHVIRLXJOF-HNNXBMFYSA-N -1 0 351.384 0.397 20 30 FCEDRM N#Cc1ccc2[nH]c(O[C@H](CN3CCOCC3)CS(=O)(=O)[O-])nc2c1 ZINC001227215419 857149966 /nfs/dbraw/zinc/14/99/66/857149966.db2.gz BTLHRMNIEPPEHS-GFCCVEGCSA-N -1 0 366.399 0.402 20 30 FCEDRM CCOC(=O)[C@@H](C#C[Si](C)(C)C)Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1 ZINC001227430081 857159407 /nfs/dbraw/zinc/15/94/07/857159407.db2.gz HSEKPIFEDFESFQ-MRVPVSSYSA-N -1 0 350.407 0.955 20 30 FCEDRM CC[C@@H](C)[C@@H](C)Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)[N-]C(=O)NC1=O ZINC001227474439 857161860 /nfs/dbraw/zinc/16/18/60/857161860.db2.gz ZHPACUOWASJQFB-PHDIDXHHSA-N -1 0 351.319 0.140 20 30 FCEDRM N#Cc1c(O)ccc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])c1C#N ZINC001227618159 857167283 /nfs/dbraw/zinc/16/72/83/857167283.db2.gz KASJQYRLHNIYHG-NSHDSACASA-N -1 0 367.383 0.103 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1ncc([N+](=O)[O-])c2nc[nH]c21 ZINC001227690171 857170414 /nfs/dbraw/zinc/17/04/14/857170414.db2.gz GZSNZINGGACPCI-MRVPVSSYSA-N -1 0 358.332 0.704 20 30 FCEDRM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc2c[nH]cc([N+](=O)[O-])c-2n1 ZINC001230229836 857315973 /nfs/dbraw/zinc/31/59/73/857315973.db2.gz HJJLOSNLURCFLA-MRVPVSSYSA-N -1 0 358.332 0.704 20 30 FCEDRM N#Cc1cn(C2CN(C(=O)N[C@@H]3CCCC(F)(F)C3)C2)c(=O)[n-]c1=O ZINC001230347611 857328172 /nfs/dbraw/zinc/32/81/72/857328172.db2.gz YAUUMYFKHINHSD-SNVBAGLBSA-N -1 0 353.329 0.965 20 30 FCEDRM COc1cc(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])ccc1C#N ZINC001234499855 857407312 /nfs/dbraw/zinc/40/73/12/857407312.db2.gz TUHNAMGDIPERRE-CQSZACIVSA-N -1 0 356.400 0.534 20 30 FCEDRM C[C@H]1CN(O)C(=O)[C@H]1[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC001251247001 857711284 /nfs/dbraw/zinc/71/12/84/857711284.db2.gz QYKHAJAIGVCDKX-KTCWOMIQSA-N -1 0 360.260 0.897 20 30 FCEDRM C=C[C@@](C)(O)CNc1ncnc2c1ncn2C[C@@H](C)OC[P@@](=O)([O-])O ZINC001252543292 857820434 /nfs/dbraw/zinc/82/04/34/857820434.db2.gz NYTLRDDZIVYMNJ-QMTHXVAHSA-N -1 0 371.334 0.716 20 30 FCEDRM Cc1ccc(S(=O)(=O)OCc2cn(CCOCC(=O)[O-])nn2)cc1 ZINC001254089852 857939752 /nfs/dbraw/zinc/93/97/52/857939752.db2.gz UFNGSXXLENISBE-UHFFFAOYSA-N -1 0 355.372 0.593 20 30 FCEDRM C#CCCN1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)[O-])cc2)C1=O ZINC001260230489 858358270 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