smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H](C(=O)NNc1cc[nH+]cc1Cl)C1CC1 ZINC001594835010 954020001 /nfs/dbraw/zinc/02/00/01/954020001.db2.gz AHXJLRGWNJJUHJ-SECBINFHSA-N 0 2 269.688 0.711 20 50 CCGDLN CC[C@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000827524924 605158887 /nfs/dbraw/zinc/15/88/87/605158887.db2.gz UAURZOBSBRSFJC-ZETCQYMHSA-N 0 2 272.692 0.646 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])CC1CC1 ZINC001588843557 961845752 /nfs/dbraw/zinc/84/57/52/961845752.db2.gz OYNGTFXDLBRXJE-SNVBAGLBSA-N 0 2 299.371 0.365 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](CC(=O)[O-])CC1CC1 ZINC001588843557 961845773 /nfs/dbraw/zinc/84/57/73/961845773.db2.gz OYNGTFXDLBRXJE-SNVBAGLBSA-N 0 2 299.371 0.365 20 50 CCGDLN Cc1cc(NNC(=O)[C@@H](C)CN(C)C(=O)[O-])nc(C)[nH+]1 ZINC000830122094 604224812 /nfs/dbraw/zinc/22/48/12/604224812.db2.gz JNYVBLBNJYAJLP-ZETCQYMHSA-N 0 2 281.316 0.782 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCCCC[C@H]1C(=O)[O-] ZINC000833422077 605852581 /nfs/dbraw/zinc/85/25/81/605852581.db2.gz VUJPHDGRIANXAY-JTQLQIEISA-N 0 2 299.371 0.509 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCCCC[C@H]1C(=O)[O-] ZINC000833422077 605852582 /nfs/dbraw/zinc/85/25/82/605852582.db2.gz VUJPHDGRIANXAY-JTQLQIEISA-N 0 2 299.371 0.509 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000736401822 955216225 /nfs/dbraw/zinc/21/62/25/955216225.db2.gz MGPBGTKLMOJLTP-ZJUUUORDSA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000736401822 955216234 /nfs/dbraw/zinc/21/62/34/955216234.db2.gz MGPBGTKLMOJLTP-ZJUUUORDSA-N 0 2 285.344 0.117 20 50 CCGDLN C[C@H](CC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000827304033 602300291 /nfs/dbraw/zinc/30/02/91/602300291.db2.gz NXERHYBBXIQHPV-ZCFIWIBFSA-N 0 2 257.677 0.711 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+](CC(=O)[O-])C1CCCC1 ZINC000826135083 602336730 /nfs/dbraw/zinc/33/67/30/602336730.db2.gz VXMYOOTYWBFMRC-UHFFFAOYSA-N 0 2 299.371 0.509 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+](CC(=O)[O-])C1CCCC1 ZINC000826135083 602336732 /nfs/dbraw/zinc/33/67/32/602336732.db2.gz VXMYOOTYWBFMRC-UHFFFAOYSA-N 0 2 299.371 0.509 20 50 CCGDLN C[C@H](CC(=O)[O-])NC(=O)NNc1[nH+]ncc(N)c1Cl ZINC001609885408 970572848 /nfs/dbraw/zinc/57/28/48/970572848.db2.gz KEIUFPBPEROELV-SCSAIBSYSA-N 0 2 288.695 0.202 20 50 CCGDLN C[C@@H](CC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000827304032 602300229 /nfs/dbraw/zinc/30/02/29/602300229.db2.gz NXERHYBBXIQHPV-LURJTMIESA-N 0 2 257.677 0.711 20 50 CCGDLN Cc1cc(NNC(=O)C[C@H](C)NC(=O)[O-])nc(C)[nH+]1 ZINC000830121921 603639007 /nfs/dbraw/zinc/63/90/07/603639007.db2.gz HUDOVJSCRRDYLK-ZETCQYMHSA-N 0 2 267.289 0.583 20 50 CCGDLN O=C([O-])c1ccc[nH]c1=NNC(=O)Cc1[nH]cc[nH+]1 ZINC001594712757 956895177 /nfs/dbraw/zinc/89/51/77/956895177.db2.gz DDFKERVFKBVNEI-UHFFFAOYSA-N 0 2 261.241 0.189 20 50 CCGDLN C[C@H](CNC(=O)NNc1[nH+]ncc(N)c1Cl)C(=O)[O-] ZINC001603184123 972286296 /nfs/dbraw/zinc/28/62/96/972286296.db2.gz WEYVAQVORIMCFI-SCSAIBSYSA-N 0 2 288.695 0.059 20 50 CCGDLN O=C([O-])NC1CC[NH+](CC(=O)NNc2ccccc2)CC1 ZINC000832386367 605154868 /nfs/dbraw/zinc/15/48/68/605154868.db2.gz BGMAZVKCYHPVDI-UHFFFAOYSA-N 0 2 292.339 0.862 20 50 CCGDLN CC1(C)C[C@]1(C(=O)[O-])C(=O)NNc1[nH+]ncc(N)c1Cl ZINC001350422958 969770398 /nfs/dbraw/zinc/77/03/98/969770398.db2.gz LIRUEXLASFERCV-LLVKDONJSA-N 0 2 299.718 0.656 20 50 CCGDLN CC(C)[C@@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000824137319 603804196 /nfs/dbraw/zinc/80/41/96/603804196.db2.gz QGOKZDAKPKQGFO-SECBINFHSA-N 0 2 286.719 0.892 20 50 CCGDLN O=C([O-])NCCNC(=O)NN=Cc1cccc2[nH+]ccn21 ZINC000832653213 605298238 /nfs/dbraw/zinc/29/82/38/605298238.db2.gz SQWRTYSRAYQYDJ-UHFFFAOYSA-N 0 2 290.283 0.235 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCCCC[C@@H]1C(=O)[O-] ZINC000833422078 605852765 /nfs/dbraw/zinc/85/27/65/605852765.db2.gz VUJPHDGRIANXAY-SNVBAGLBSA-N 0 2 299.371 0.509 20 50 CCGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCCCC[C@@H]1C(=O)[O-] ZINC000833422078 605852769 /nfs/dbraw/zinc/85/27/69/605852769.db2.gz VUJPHDGRIANXAY-SNVBAGLBSA-N 0 2 299.371 0.509 20 50 CCGDLN O=C([O-])[C@H]1C[N@H+](CCCI)CCO1 ZINC000821512415 955509452 /nfs/dbraw/zinc/50/94/52/955509452.db2.gz HYHYBMGRDNESER-SSDOTTSWSA-N 0 2 299.108 0.597 20 50 CCGDLN O=C([O-])[C@H]1C[N@@H+](CCCI)CCO1 ZINC000821512415 955509458 /nfs/dbraw/zinc/50/94/58/955509458.db2.gz HYHYBMGRDNESER-SSDOTTSWSA-N 0 2 299.108 0.597 20 50 CCGDLN CC(C)C[N@H+](CC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC001591304720 992253986 /nfs/dbraw/zinc/25/39/86/992253986.db2.gz FPQIPUCGQCWLSH-UHFFFAOYSA-N 0 2 287.360 0.223 20 50 CCGDLN CC(C)C[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC001591304720 992253991 /nfs/dbraw/zinc/25/39/91/992253991.db2.gz FPQIPUCGQCWLSH-UHFFFAOYSA-N 0 2 287.360 0.223 20 50 CCGDLN CCN(CC(=O)NNc1cc[nH+]cc1Cl)C(=O)[O-] ZINC000827009009 603804253 /nfs/dbraw/zinc/80/42/53/603804253.db2.gz BCJJAHVMPZOTGK-UHFFFAOYSA-N 0 2 272.692 0.600 20 50 CCGDLN Cc1cc(NNC(=O)[C@H](C)CC(=O)[O-])nc(C)[nH+]1 ZINC000832898704 602299192 /nfs/dbraw/zinc/29/91/92/602299192.db2.gz RBUXUNZUEJDDIN-ZCFIWIBFSA-N 0 2 252.274 0.647 20 50 CCGDLN CC(C)[C@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000824137325 604412317 /nfs/dbraw/zinc/41/23/17/604412317.db2.gz QGOKZDAKPKQGFO-VIFPVBQESA-N 0 2 286.719 0.892 20 50 CCGDLN CC=CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825029740 608627229 /nfs/dbraw/zinc/62/72/29/608627229.db2.gz YSIKXWAHPVKECQ-NSCUHMNNSA-N 0 2 279.691 0.934 20 50 CCGDLN CC[C@@H](C(=O)[O-])[N@H+](C)[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001589440633 954706932 /nfs/dbraw/zinc/70/69/32/954706932.db2.gz BJMPHPWYBFZPSO-ZJUUUORDSA-N 0 2 287.360 0.363 20 50 CCGDLN CC[C@@H](C(=O)[O-])[N@@H+](C)[C@H](C)C(=O)NNC(=O)CC(C)C ZINC001589440633 954706943 /nfs/dbraw/zinc/70/69/43/954706943.db2.gz BJMPHPWYBFZPSO-ZJUUUORDSA-N 0 2 287.360 0.363 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736401821 955216645 /nfs/dbraw/zinc/21/66/45/955216645.db2.gz MGPBGTKLMOJLTP-VHSXEESVSA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736401821 955216649 /nfs/dbraw/zinc/21/66/49/955216649.db2.gz MGPBGTKLMOJLTP-VHSXEESVSA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](CC(=O)[O-])C(C)C ZINC000737612676 955223106 /nfs/dbraw/zinc/22/31/06/955223106.db2.gz LDTUBAVMPGLHOO-SNVBAGLBSA-N 0 2 287.360 0.363 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])C(C)C ZINC000737612676 955223118 /nfs/dbraw/zinc/22/31/18/955223118.db2.gz LDTUBAVMPGLHOO-SNVBAGLBSA-N 0 2 287.360 0.363 20 50 CCGDLN C[C@H](CBr)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC001592213626 977274184 /nfs/dbraw/zinc/27/41/84/977274184.db2.gz YZBYQLRRCCDRSK-SFYZADRCSA-N 0 2 293.161 0.293 20 50 CCGDLN C[C@H](CBr)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC001592213626 977274196 /nfs/dbraw/zinc/27/41/96/977274196.db2.gz YZBYQLRRCCDRSK-SFYZADRCSA-N 0 2 293.161 0.293 20 50 CCGDLN O=C([O-])[C@@H]1C[C@@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833180154 601817786 /nfs/dbraw/zinc/81/77/86/601817786.db2.gz ZCBHPAYWKWXLJO-NTSWFWBYSA-N 0 2 255.661 0.321 20 50 CCGDLN Cc1cc(NNC(=O)C(C)(C)CNC(=O)[O-])nc(C)[nH+]1 ZINC000830122991 603800704 /nfs/dbraw/zinc/80/07/04/603800704.db2.gz QENURBGQIZNVDS-UHFFFAOYSA-N 0 2 281.316 0.830 20 50 CCGDLN C[N@H+](CC(=O)NNC(=O)c1ccccc1)C(C)(C)C(=O)[O-] ZINC000061172395 957576964 /nfs/dbraw/zinc/57/69/64/957576964.db2.gz GOMORDXCRBJXHW-UHFFFAOYSA-N 0 2 293.323 0.243 20 50 CCGDLN C[N@@H+](CC(=O)NNC(=O)c1ccccc1)C(C)(C)C(=O)[O-] ZINC000061172395 957576971 /nfs/dbraw/zinc/57/69/71/957576971.db2.gz GOMORDXCRBJXHW-UHFFFAOYSA-N 0 2 293.323 0.243 20 50 CCGDLN Cc1cc(NNC(=O)[C@H]2C[C@H]2C(=O)[O-])nc(C)[nH+]1 ZINC000738462733 978541828 /nfs/dbraw/zinc/54/18/28/978541828.db2.gz VNCGFOJSXHJCQK-JGVFFNPUSA-N 0 2 250.258 0.257 20 50 CCGDLN Cc1cc(NNC(=O)[C@@H](C)CC(=O)[O-])nc(C)[nH+]1 ZINC000832898703 602299174 /nfs/dbraw/zinc/29/91/74/602299174.db2.gz RBUXUNZUEJDDIN-LURJTMIESA-N 0 2 252.274 0.647 20 50 CCGDLN O=C([O-])[C@H](C(=O)NNc1cc[nH+]cc1Cl)C1CC1 ZINC001594835011 954020587 /nfs/dbraw/zinc/02/05/87/954020587.db2.gz AHXJLRGWNJJUHJ-VIFPVBQESA-N 0 2 269.688 0.711 20 50 CCGDLN C[C@H](Cc1c[nH]c[nH+]1)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589083631 955883190 /nfs/dbraw/zinc/88/31/90/955883190.db2.gz ONEMPUMOYDRQRP-MRVPVSSYSA-N 0 2 289.295 0.825 20 50 CCGDLN C[C@H](Cc1c[nH+]c[nH]1)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589083631 955883199 /nfs/dbraw/zinc/88/31/99/955883199.db2.gz ONEMPUMOYDRQRP-MRVPVSSYSA-N 0 2 289.295 0.825 20 50 CCGDLN Cc1cc(NNC(=O)[C@@H]2CC[C@H]2C(=O)[O-])nc(C)[nH+]1 ZINC001594325365 958164093 /nfs/dbraw/zinc/16/40/93/958164093.db2.gz STGQEXHKEABDPX-RKDXNWHRSA-N 0 2 264.285 0.647 20 50 CCGDLN CC(C)C(=O)NNC(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CCC1 ZINC001590940128 990979215 /nfs/dbraw/zinc/97/92/15/990979215.db2.gz OIGQYOOQKHKBER-VIFPVBQESA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)C(=O)NNC(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CCC1 ZINC001590940128 990979226 /nfs/dbraw/zinc/97/92/26/990979226.db2.gz OIGQYOOQKHKBER-VIFPVBQESA-N 0 2 285.344 0.117 20 50 CCGDLN Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)NNC(=O)[O-] ZINC000833001615 604537142 /nfs/dbraw/zinc/53/71/42/604537142.db2.gz MAISTRABOAUMDJ-UHFFFAOYSA-N 0 2 295.299 0.531 20 50 CCGDLN Nc1cn[nH+]c(NNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)c1Cl ZINC001601218552 970956104 /nfs/dbraw/zinc/95/61/04/970956104.db2.gz NIHGHKOSNGCMFU-NTSWFWBYSA-N 0 2 299.718 0.656 20 50 CCGDLN C/C(C#N)=C/Cn1nc(C)c(C)c(-c2nn[nH]n2)c1=O ZINC001573558158 946936627 /nfs/dbraw/zinc/93/66/27/946936627.db2.gz FDBHYFKRHZXUIH-DAXSKMNVSA-N 0 2 271.284 0.510 20 50 CCGDLN O=C([O-])[C@H]1C[C@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833180156 601817947 /nfs/dbraw/zinc/81/79/47/601817947.db2.gz ZCBHPAYWKWXLJO-RITPCOANSA-N 0 2 255.661 0.321 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001603002724 972048887 /nfs/dbraw/zinc/04/88/87/972048887.db2.gz HAGAGCAXPCVJFF-GMTAPVOTSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001603002724 972048898 /nfs/dbraw/zinc/04/88/98/972048898.db2.gz HAGAGCAXPCVJFF-GMTAPVOTSA-N 0 2 299.371 0.506 20 50 CCGDLN O=C([O-])[C@@H]1CC[C@@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC001574578734 962092400 /nfs/dbraw/zinc/09/24/00/962092400.db2.gz MZAZTSKGBDLFRB-NKWVEPMBSA-N 0 2 269.688 0.711 20 50 CCGDLN CN(CCCC(=O)NNc1cc[nH+]cc1Cl)C(=O)[O-] ZINC000828285138 603804972 /nfs/dbraw/zinc/80/49/72/603804972.db2.gz KRYTUAUCCNDKSW-UHFFFAOYSA-N 0 2 286.719 0.990 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736401816 955216450 /nfs/dbraw/zinc/21/64/50/955216450.db2.gz MGPBGTKLMOJLTP-NXEZZACHSA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000736401816 955216460 /nfs/dbraw/zinc/21/64/60/955216460.db2.gz MGPBGTKLMOJLTP-NXEZZACHSA-N 0 2 285.344 0.117 20 50 CCGDLN Cc1cc(NNC(=O)[C@@H]2CCCN2C(=O)[O-])nc(C)[nH+]1 ZINC000830123597 604005253 /nfs/dbraw/zinc/00/52/53/604005253.db2.gz XISISDAAVLXUFP-VIFPVBQESA-N 0 2 279.300 0.679 20 50 CCGDLN C[C@H](C#N)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824034857 608571315 /nfs/dbraw/zinc/57/13/15/608571315.db2.gz PZAFVSSNKBVTJX-RXMQYKEDSA-N 0 2 292.690 0.518 20 50 CCGDLN CCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825035256 608573234 /nfs/dbraw/zinc/57/32/34/608573234.db2.gz YXFGLKQGYNBYHJ-UHFFFAOYSA-N 0 2 267.680 0.768 20 50 CCGDLN O=C([O-])[C@@H]1CC[C@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC001574769314 957748638 /nfs/dbraw/zinc/74/86/38/957748638.db2.gz MZAZTSKGBDLFRB-RNFRBKRXSA-N 0 2 269.688 0.711 20 50 CCGDLN O=C([O-])c1cnc(C(=O)NNc2cc[nH+]cc2Cl)cn1 ZINC001606537775 974061896 /nfs/dbraw/zinc/06/18/96/974061896.db2.gz VECVSAZERHIBSB-UHFFFAOYSA-N 0 2 293.670 0.402 20 50 CCGDLN O=C([O-])c1ccc[nH]c1=NNC(=O)CCCn1cc[nH+]c1 ZINC001605680413 974094339 /nfs/dbraw/zinc/09/43/39/974094339.db2.gz OMCGDGYPCCTHRH-UHFFFAOYSA-N 0 2 289.295 0.900 20 50 CCGDLN Nc1cn[nH+]c(NNC(=O)CCCC(=O)[O-])c1Cl ZINC001118222853 982946298 /nfs/dbraw/zinc/94/62/98/982946298.db2.gz IJIAZOZWVHDVRK-UHFFFAOYSA-N 0 2 273.680 0.410 20 50 CCGDLN C[C@@H]1C[C@H](C(=O)NNc2cc[nH+]cc2Cl)O[C@H]1C(=O)[O-] ZINC001599876223 989422304 /nfs/dbraw/zinc/42/23/04/989422304.db2.gz XDCDAZQBNXHZRW-BDODKLCJSA-N 0 2 299.714 0.478 20 50 CCGDLN O=C([O-])N1CC[C@@H](C(=O)NNc2cc[nH+]cc2Cl)C1 ZINC000831742740 603803260 /nfs/dbraw/zinc/80/32/60/603803260.db2.gz PKXQCJCJXPHVRZ-SSDOTTSWSA-N 0 2 284.703 0.600 20 50 CCGDLN O=C([O-])N1CC(CC(=O)NNc2cc[nH+]cc2Cl)C1 ZINC000831366570 603804917 /nfs/dbraw/zinc/80/49/17/603804917.db2.gz OJLILOTZZUMAEY-UHFFFAOYSA-N 0 2 284.703 0.600 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000736401819 955216531 /nfs/dbraw/zinc/21/65/31/955216531.db2.gz MGPBGTKLMOJLTP-UWVGGRQHSA-N 0 2 285.344 0.117 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000736401819 955216539 /nfs/dbraw/zinc/21/65/39/955216539.db2.gz MGPBGTKLMOJLTP-UWVGGRQHSA-N 0 2 285.344 0.117 20 50 CCGDLN Nc1cn[nH+]c(NNC(=O)C2(C(=O)[O-])CCC2)c1Cl ZINC001118575074 957177849 /nfs/dbraw/zinc/17/78/49/957177849.db2.gz QJKOHWWIMOMWLS-UHFFFAOYSA-N 0 2 285.691 0.410 20 50 CCGDLN O=C([O-])NCCC(=O)NN=Cc1cccc2[nH+]ccn21 ZINC000834227443 605749251 /nfs/dbraw/zinc/74/92/51/605749251.db2.gz UPOPBKBFIUFUNT-UHFFFAOYSA-N 0 2 275.268 0.442 20 50 CCGDLN Cn1c[nH+]cc1CCC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001605522594 973705943 /nfs/dbraw/zinc/70/59/43/973705943.db2.gz GVOYORDTEWPIRD-UHFFFAOYSA-N 0 2 289.295 0.589 20 50 CCGDLN Cc1cc(NNC(=O)[C@@H]2C[C@H]2C(=O)[O-])nc(C)[nH+]1 ZINC000738462732 978542098 /nfs/dbraw/zinc/54/20/98/978542098.db2.gz VNCGFOJSXHJCQK-HTQZYQBOSA-N 0 2 250.258 0.257 20 50 CCGDLN CCOCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825582438 608578628 /nfs/dbraw/zinc/57/86/28/608578628.db2.gz KZJQTJLCECFMQT-UHFFFAOYSA-N 0 2 297.706 0.395 20 50 CCGDLN Cc1[nH+]c[nH]c1CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001594251780 959613893 /nfs/dbraw/zinc/61/38/93/959613893.db2.gz XXNHAPMMZSZEKP-UHFFFAOYSA-N 0 2 275.268 0.497 20 50 CCGDLN Cc1cc(NNC(=O)C(C)(C)C(=O)[O-])nc(C)[nH+]1 ZINC001605213371 972956141 /nfs/dbraw/zinc/95/61/41/972956141.db2.gz GHBGMJQYPYERFD-UHFFFAOYSA-N 0 2 252.274 0.647 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001603002725 972049061 /nfs/dbraw/zinc/04/90/61/972049061.db2.gz HAGAGCAXPCVJFF-OUAUKWLOSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001603002725 972049067 /nfs/dbraw/zinc/04/90/67/972049067.db2.gz HAGAGCAXPCVJFF-OUAUKWLOSA-N 0 2 299.371 0.506 20 50 CCGDLN Cc1cc(NNC(=O)[C@H]2CCCN2C(=O)[O-])nc(C)[nH+]1 ZINC000830123596 604004746 /nfs/dbraw/zinc/00/47/46/604004746.db2.gz XISISDAAVLXUFP-SECBINFHSA-N 0 2 279.300 0.679 20 50 CCGDLN C[C@@H](C(=O)N1CCC(C(=O)[O-])CC1)[N@H+]1CC=C(C#N)CC1 ZINC000833404514 605218235 /nfs/dbraw/zinc/21/82/35/605218235.db2.gz RAQNTRMAIUFZDI-NSHDSACASA-N 0 2 291.351 0.854 20 50 CCGDLN C[C@@H](C(=O)N1CCC(C(=O)[O-])CC1)[N@@H+]1CC=C(C#N)CC1 ZINC000833404514 605218239 /nfs/dbraw/zinc/21/82/39/605218239.db2.gz RAQNTRMAIUFZDI-NSHDSACASA-N 0 2 291.351 0.854 20 50 CCGDLN O=C([O-])NNC(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000834250373 605987725 /nfs/dbraw/zinc/98/77/25/605987725.db2.gz IBMZRODIFZVCDP-MRVPVSSYSA-N 0 2 265.273 0.142 20 50 CCGDLN Cc1cccn2cc(CCNC(=O)NNC(=O)[O-])[nH+]c12 ZINC000830590449 604047805 /nfs/dbraw/zinc/04/78/05/604047805.db2.gz DQDCHBQMNGJPFA-UHFFFAOYSA-N 0 2 277.284 0.667 20 50 CCGDLN O=C([O-])[C@@H]1C[C@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833180155 601817928 /nfs/dbraw/zinc/81/79/28/601817928.db2.gz ZCBHPAYWKWXLJO-PHDIDXHHSA-N 0 2 255.661 0.321 20 50 CCGDLN Cc1cc(NNC(=O)[C@@]2(C)CCN(C(=O)[O-])C2)nc(C)[nH+]1 ZINC000830122387 604065693 /nfs/dbraw/zinc/06/56/93/604065693.db2.gz LVMFXOKJNQQMMH-ZDUSSCGKSA-N 0 2 293.327 0.927 20 50 CCGDLN O=C([O-])NCC(=O)NN=Cc1cc(-n2cc[nH+]c2)cs1 ZINC000834199831 605307229 /nfs/dbraw/zinc/30/72/29/605307229.db2.gz PBCVDWHXCJORGF-UHFFFAOYSA-N 0 2 293.308 0.652 20 50 CCGDLN CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823994241 608573007 /nfs/dbraw/zinc/57/30/07/608573007.db2.gz DVJLBMCRVVCXTO-UHFFFAOYSA-N 0 2 253.653 0.378 20 50 CCGDLN CSCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826227143 608578557 /nfs/dbraw/zinc/57/85/57/608578557.db2.gz MNAKMMBOPMEYLL-UHFFFAOYSA-N 0 2 299.747 0.721 20 50 CCGDLN C[C@H](CBr)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC001592213547 977274718 /nfs/dbraw/zinc/27/47/18/977274718.db2.gz YZBYQLRRCCDRSK-HTQZYQBOSA-N 0 2 293.161 0.293 20 50 CCGDLN C[C@H](CBr)C[N@H+]1CCNC(=O)[C@H]1CC(=O)[O-] ZINC001592213547 977274725 /nfs/dbraw/zinc/27/47/25/977274725.db2.gz YZBYQLRRCCDRSK-HTQZYQBOSA-N 0 2 293.161 0.293 20 50 CCGDLN CCOC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000821335181 945672158 /nfs/dbraw/zinc/67/21/58/945672158.db2.gz ZUJHTTDNSOZAEU-UHFFFAOYSA-N 0 2 282.285 0.319 20 50 CCGDLN Nc1cn[nH+]c(NNC(=O)NCCCC(=O)[O-])c1Cl ZINC001594666784 956584422 /nfs/dbraw/zinc/58/44/22/956584422.db2.gz XBFNJYGQUQAXPD-UHFFFAOYSA-N 0 2 288.695 0.203 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001588843231 961840496 /nfs/dbraw/zinc/84/04/96/961840496.db2.gz GMUNHPXJFADUSR-VHSXEESVSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001588843231 961840515 /nfs/dbraw/zinc/84/05/15/961840515.db2.gz GMUNHPXJFADUSR-VHSXEESVSA-N 0 2 299.371 0.506 20 50 CCGDLN Cc1cc(NNC(=O)[C@H](NC(=O)[O-])C(C)C)nc(C)[nH+]1 ZINC000738238758 978505703 /nfs/dbraw/zinc/50/57/03/978505703.db2.gz CFXDFTMJFYEUHV-SNVBAGLBSA-N 0 2 281.316 0.829 20 50 CCGDLN Cc1cc(NNC(=O)[C@H]2C[C@@H]2C(=O)[O-])nc(C)[nH+]1 ZINC000738462735 978542182 /nfs/dbraw/zinc/54/21/82/978542182.db2.gz VNCGFOJSXHJCQK-YUMQZZPRSA-N 0 2 250.258 0.257 20 50 CCGDLN C#CC[N@H+]1CCC[C@H]1C(=O)NNc1ccccc1C(=O)[O-] ZINC000833364053 605723436 /nfs/dbraw/zinc/72/34/36/605723436.db2.gz DGIWJACRVGXHSD-ZDUSSCGKSA-N 0 2 287.319 0.926 20 50 CCGDLN C#CC[N@@H+]1CCC[C@H]1C(=O)NNc1ccccc1C(=O)[O-] ZINC000833364053 605723438 /nfs/dbraw/zinc/72/34/38/605723438.db2.gz DGIWJACRVGXHSD-ZDUSSCGKSA-N 0 2 287.319 0.926 20 50 CCGDLN O=C([O-])N(CC(=O)NNc1cc[nH+]cc1Cl)C1CC1 ZINC000834001878 605989608 /nfs/dbraw/zinc/98/96/08/605989608.db2.gz RCRLSSNOYGZORQ-UHFFFAOYSA-N 0 2 284.703 0.742 20 50 CCGDLN CC[C@H](C(=O)[O-])[N@H+](C)[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001589440632 954706439 /nfs/dbraw/zinc/70/64/39/954706439.db2.gz BJMPHPWYBFZPSO-VHSXEESVSA-N 0 2 287.360 0.363 20 50 CCGDLN CC[C@H](C(=O)[O-])[N@@H+](C)[C@@H](C)C(=O)NNC(=O)CC(C)C ZINC001589440632 954706457 /nfs/dbraw/zinc/70/64/57/954706457.db2.gz BJMPHPWYBFZPSO-VHSXEESVSA-N 0 2 287.360 0.363 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001591111543 991771188 /nfs/dbraw/zinc/77/11/88/991771188.db2.gz PFYHQSXUSASFEK-HZMBPMFUSA-N 0 2 299.371 0.508 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC001591111543 991771197 /nfs/dbraw/zinc/77/11/97/991771197.db2.gz PFYHQSXUSASFEK-HZMBPMFUSA-N 0 2 299.371 0.508 20 50 CCGDLN O=C([O-])[C@H]1C[C@@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833180157 601817649 /nfs/dbraw/zinc/81/76/49/601817649.db2.gz ZCBHPAYWKWXLJO-WDSKDSINSA-N 0 2 255.661 0.321 20 50 CCGDLN Cc1cc(NNC(=O)[C@@](C)(C#N)CC(=O)[O-])nc(C)[nH+]1 ZINC000821041709 955487958 /nfs/dbraw/zinc/48/79/58/955487958.db2.gz HBQDCPSQSWLHBK-GFCCVEGCSA-N 0 2 277.284 0.541 20 50 CCGDLN CC(C)(CNC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000823965120 603803847 /nfs/dbraw/zinc/80/38/47/603803847.db2.gz UDADIOPZDUDDLV-UHFFFAOYSA-N 0 2 286.719 0.894 20 50 CCGDLN CC(C)(NC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000824024955 603804148 /nfs/dbraw/zinc/80/41/48/603804148.db2.gz KHZRQTATBSDHBR-UHFFFAOYSA-N 0 2 272.692 0.646 20 50 CCGDLN CCc1nn(C/C=C\C#N)c(=O)c(-c2nn[nH]n2)c1CC ZINC000821517344 945711838 /nfs/dbraw/zinc/71/18/38/945711838.db2.gz IIRCBFASOVFPDG-WAYWQWQTSA-N 0 2 285.311 0.628 20 50 CCGDLN C[C@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000825187113 603804223 /nfs/dbraw/zinc/80/42/23/603804223.db2.gz YUCXPCYBVZYEDO-YFKPBYRVSA-N 0 2 258.665 0.256 20 50 CCGDLN O=C([O-])NCCCC(=O)NNc1cc[nH+]cc1Cl ZINC000832609249 603805986 /nfs/dbraw/zinc/80/59/86/603805986.db2.gz SJLAFDRCKPJYSN-UHFFFAOYSA-N 0 2 272.692 0.648 20 50 CCGDLN CC(C)c1nn(C)c(N2CCOCC2)c1C=[NH+]NC(=O)[O-] ZINC000833512188 604541858 /nfs/dbraw/zinc/54/18/58/604541858.db2.gz OMDYEHGZSQDMHP-UHFFFAOYSA-N 0 2 295.343 0.982 20 50 CCGDLN C[C@@H](CBr)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC001592213627 977274350 /nfs/dbraw/zinc/27/43/50/977274350.db2.gz YZBYQLRRCCDRSK-YUMQZZPRSA-N 0 2 293.161 0.293 20 50 CCGDLN C[C@@H](CBr)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC001592213627 977274357 /nfs/dbraw/zinc/27/43/57/977274357.db2.gz YZBYQLRRCCDRSK-YUMQZZPRSA-N 0 2 293.161 0.293 20 50 CCGDLN O=C([O-])N(CC(=O)NNc1cc[nH+]cc1Cl)CC1CC1 ZINC000831464221 603803145 /nfs/dbraw/zinc/80/31/45/603803145.db2.gz ORIOZMOCICIZLJ-UHFFFAOYSA-N 0 2 298.730 0.990 20 50 CCGDLN C[C@@H](C(=O)NN=c1[nH]cccc1C(=O)[O-])n1cc[nH+]c1 ZINC001588556524 959058307 /nfs/dbraw/zinc/05/83/07/959058307.db2.gz ICSHRHCPJDLDEU-QMMMGPOBSA-N 0 2 275.268 0.681 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001588843250 961839886 /nfs/dbraw/zinc/83/98/86/961839886.db2.gz HAGAGCAXPCVJFF-AXFHLTTASA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001588843250 961839898 /nfs/dbraw/zinc/83/98/98/961839898.db2.gz HAGAGCAXPCVJFF-AXFHLTTASA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001588843232 961841609 /nfs/dbraw/zinc/84/16/09/961841609.db2.gz GMUNHPXJFADUSR-ZJUUUORDSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC001588843232 961841619 /nfs/dbraw/zinc/84/16/19/961841619.db2.gz GMUNHPXJFADUSR-ZJUUUORDSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](CC(=O)[O-])C1CCC1 ZINC001588843296 961844670 /nfs/dbraw/zinc/84/46/70/961844670.db2.gz JMBRRIAAZDIDFB-JTQLQIEISA-N 0 2 299.371 0.508 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](CC(=O)[O-])C1CCC1 ZINC001588843296 961844687 /nfs/dbraw/zinc/84/46/87/961844687.db2.gz JMBRRIAAZDIDFB-JTQLQIEISA-N 0 2 299.371 0.508 20 50 CCGDLN C[C@@H](CN(C)C(=O)[O-])C(=O)NNc1cc[nH+]cc1Cl ZINC000824869696 603804236 /nfs/dbraw/zinc/80/42/36/603804236.db2.gz ZTHSWTLUYMDGPR-ZETCQYMHSA-N 0 2 286.719 0.846 20 50 CCGDLN COCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826153265 608577292 /nfs/dbraw/zinc/57/72/92/608577292.db2.gz HCCBMARMEALFKY-UHFFFAOYSA-N 0 2 297.706 0.395 20 50 CCGDLN C[C@@H](CNC(=O)NNc1[nH+]ncc(N)c1Cl)C(=O)[O-] ZINC001603184122 972286383 /nfs/dbraw/zinc/28/63/83/972286383.db2.gz WEYVAQVORIMCFI-BYPYZUCNSA-N 0 2 288.695 0.059 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC001588843229 961840081 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C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589083633 955882952 /nfs/dbraw/zinc/88/29/52/955882952.db2.gz ONEMPUMOYDRQRP-QMMMGPOBSA-N 0 2 289.295 0.825 20 50 CCGDLN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589083633 955882960 /nfs/dbraw/zinc/88/29/60/955882960.db2.gz ONEMPUMOYDRQRP-QMMMGPOBSA-N 0 2 289.295 0.825 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001588843251 961840002 /nfs/dbraw/zinc/84/00/02/961840002.db2.gz HAGAGCAXPCVJFF-DCAQKATOSA-N 0 2 299.371 0.506 20 50 CCGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] ZINC001588843251 961839988 /nfs/dbraw/zinc/83/99/88/961839988.db2.gz HAGAGCAXPCVJFF-DCAQKATOSA-N 0 2 299.371 0.506 20 50 CCGDLN Nc1cn[nH+]c(NNC(=O)[C@H]2CC[C@H]2C(=O)[O-])c1Cl ZINC001605655677 974046871 /nfs/dbraw/zinc/04/68/71/974046871.db2.gz UQKGXDOZUXAVNO-CRCLSJGQSA-N 0 2 285.691 0.266 20 50 CCGDLN C=C(CBr)C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC001588606280 983696774 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