smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CN2c3ccc(F)cc3[C@@H]([C@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000011686326 201811886 /nfs/dbraw/zinc/81/18/86/201811886.db2.gz CUKXYRVTVMBQCR-RDJZCZTQSA-N -1 0 338.338 2.989 1 30 EFEFRM CC(=O)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P@@](=O)([O-])O ZINC000028572274 202172683 /nfs/dbraw/zinc/17/26/83/202172683.db2.gz ABGCTQYLJZGMBM-LLVKDONJSA-N -1 0 342.115 2.840 1 30 in-vitro EFEFRM CCc1ccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000039305385 202411938 /nfs/dbraw/zinc/41/19/38/202411938.db2.gz CGCRPEWGKKOQOI-GINCOOJBSA-N -1 0 340.383 2.675 1 30 EFEFRM CO/N=C(\C)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028976988 212647076 /nfs/dbraw/zinc/64/70/76/212647076.db2.gz VRXJLGPWEKVNRV-GIDUJCDVSA-N -1 0 330.715 2.972 1 30 EFEFRM CC(=O)C1=C([O-])[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000101900416 201058919 /nfs/dbraw/zinc/05/89/19/201058919.db2.gz CNZIQHGDUXRUJS-ZMXWJRQNSA-N -1 0 336.391 2.828 1 30 EFEFRM N#Cc1cnc(NC(=O)Nc2ccc3cc(C(=O)[O-])ccc3c2)cn1 ZINC000043074369 202507453 /nfs/dbraw/zinc/50/74/53/202507453.db2.gz CACMTVGXYAZZNY-UHFFFAOYSA-N -1 0 333.307 2.844 1 30 in-vitro EFEFRM CC(=O)c1cc(C(=O)C=Cc2ccc3c(c2)OCO3)c([O-])cc1O ZINC000073197580 203259787 /nfs/dbraw/zinc/25/97/87/203259787.db2.gz SIUYNQHRXWNBJP-DUXPYHPUSA-N -1 0 326.304 2.925 1 30 EFEFRM COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)ccc1O ZINC000101703373 204019048 /nfs/dbraw/zinc/01/90/48/204019048.db2.gz YMTMOLJCTPWEQA-GIJQJNRQSA-N -1 0 334.339 2.618 1 30 EFEFRM CCOc1ccc(C(=O)C2=C([O-])[C@H](C)N(C(C)C)C2=O)c(OC)c1 ZINC000103272093 204070950 /nfs/dbraw/zinc/07/09/50/204070950.db2.gz QPFFACFLWIRSHS-ISOHDOPZSA-N -1 0 333.384 2.571 1 30 EFEFRM C=C(c1cccc(OCCCC)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758394 517318206 /nfs/dbraw/zinc/31/82/06/517318206.db2.gz CYPZJEWCPNTBLO-JZXOWHBKSA-N -1 0 347.411 2.642 1 30 EFEFRM Cc1cccc(C)c1NN=C1CC[C@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000100761551 219106025 /nfs/dbraw/zinc/10/60/25/219106025.db2.gz JJYKYFYPQVCXJT-SXPRPLFSSA-N -1 0 340.383 2.729 1 30 EFEFRM Cc1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1C ZINC000100760859 219106076 /nfs/dbraw/zinc/10/60/76/219106076.db2.gz JTOMQVXCICNAKE-OBZJLHOISA-N -1 0 340.383 2.729 1 30 EFEFRM COc1ccc(CN2c3ccccc3[C@@H]([C@@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000100947842 219112130 /nfs/dbraw/zinc/11/21/30/219112130.db2.gz WQOOQYVVSGPCTR-WBVHZDCISA-N -1 0 336.347 2.550 1 30 EFEFRM COc1cccc(-c2[n-][nH]c(=O)c2N=Nc2ccccc2Cl)c1 ZINC000049110472 213987304 /nfs/dbraw/zinc/98/73/04/213987304.db2.gz UUNSXPULQSVJJW-UHFFFAOYSA-N -1 0 328.759 2.651 1 30 EFEFRM COc1ccccc1C(=O)Nc1cccc(C(=O)CC(=O)C(=O)[O-])c1 ZINC000102226593 219191572 /nfs/dbraw/zinc/19/15/72/219191572.db2.gz SCQPCRGVTDXYLZ-GDNBJRDFSA-N -1 0 341.319 2.657 1 30 EFEFRM C[C@@H]1CCC(=NNc2cccc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466490 213309428 /nfs/dbraw/zinc/30/94/28/213309428.db2.gz CBYYHIDLDPBPKE-FLNUOUKISA-N -1 0 346.774 2.766 1 30 EFEFRM Cc1cccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1C ZINC000040465609 213308987 /nfs/dbraw/zinc/30/89/87/213308987.db2.gz OLTCOJKTWCWIBO-GINCOOJBSA-N -1 0 340.383 2.729 1 30 EFEFRM Cc1ccc(CN2c3ccc(F)cc3[C@H]([C@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000001491949 209755410 /nfs/dbraw/zinc/75/54/10/209755410.db2.gz CUKXYRVTVMBQCR-DOTOQJQBSA-N -1 0 338.338 2.989 1 30 EFEFRM N#Cc1cc(S(=O)(=O)[N-]c2cc(O)cc3cccnc32)ccc1F ZINC000035000890 213004327 /nfs/dbraw/zinc/00/43/27/213004327.db2.gz UNJIEMDMXPMENR-UHFFFAOYSA-N -1 0 343.339 2.752 1 30 EFEFRM C=C(C)C[C@@H]1N(c2ccccc2C)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3 ZINC000169620166 277782020 /nfs/dbraw/zinc/78/20/20/277782020.db2.gz INFSPPRSFZBLBY-GHHWKCCRSA-N -1 0 339.391 2.701 1 30 EFEFRM C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-] ZINC000071757936 571780465 /nfs/dbraw/zinc/78/04/65/571780465.db2.gz KSBJAONOPKRVRR-SWTLLTDLSA-N -1 0 346.423 2.528 1 30 endogenous,in-man EFEFRM COc1ccccc1[C@@H]1OC2=Nc3cc([N+](=O)[O-])ccc3NC2=C1[O-] ZINC000101604888 219143962 /nfs/dbraw/zinc/14/39/62/219143962.db2.gz COQZWJMCORLEPK-INIZCTEOSA-N -1 0 339.307 2.951 3 30 EFEFRM COc1cccc(C(=O)Nc2cccc(C(=O)CC(=O)C(=O)[O-])c2)c1 ZINC000101604806 219143985 /nfs/dbraw/zinc/14/39/85/219143985.db2.gz QGQQGLUUHQPORW-YBEGLDIGSA-N -1 0 341.319 2.657 1 30 EFEFRM O=[S@]1N=C(Cc2cc3ccccc3cc2Br)[N-]O1 ZINC000040688917 213369558 /nfs/dbraw/zinc/36/95/58/213369558.db2.gz RKKYHLDBAMAHDO-SFHVURJKSA-N -1 0 325.187 2.657 1 30 EFEFRM C[C@@H]1CCC(=NNc2ccc(Cl)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466384 213309021 /nfs/dbraw/zinc/30/90/21/213309021.db2.gz SJSZYLDJHZWMGY-FLNUOUKISA-N -1 0 346.774 2.766 1 30 EFEFRM N#Cc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc12 ZINC000040392855 213296314 /nfs/dbraw/zinc/29/63/14/213296314.db2.gz KFOLFCNBUUEDPU-UHFFFAOYSA-N -1 0 347.309 2.987 1 30 EFEFRM O=[S@@]1N=C(Cc2ccc3ccccc3c2Br)[N-]O1 ZINC000013889118 211655530 /nfs/dbraw/zinc/65/55/30/211655530.db2.gz IIIDRTFTHXHVBI-GOSISDBHSA-N -1 0 325.187 2.657 1 30 EFEFRM O=C([O-])c1cccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1 ZINC000101466662 219128216 /nfs/dbraw/zinc/12/82/16/219128216.db2.gz WINUVFQXELQOGL-CQSZACIVSA-N -1 0 336.372 2.511 1 30 EFEFRM Cc1cccc(C(=O)Nc2cccc(C(=O)CC(=O)C(=O)[O-])c2)c1O ZINC000101617651 219147131 /nfs/dbraw/zinc/14/71/31/219147131.db2.gz GDPVBHMSYSVKFB-DHDCSXOGSA-N -1 0 341.319 2.662 1 30 EFEFRM COc1cc(OC(C)C)ccc1C(=O)C1=C([O-])[C@H](C)N(C(C)C)C1=O ZINC000103272101 219279974 /nfs/dbraw/zinc/27/99/74/219279974.db2.gz NBYQCUQWDFLLGU-UFZXGQNFSA-N -1 0 347.411 2.960 1 30 EFEFRM O=C(NO)c1cnc([N-]c2nnc(-c3ccccc3Cl)s2)nc1 ZINC000072126307 216018088 /nfs/dbraw/zinc/01/80/88/216018088.db2.gz WREGAHLAAIPNDM-UHFFFAOYSA-N -1 0 348.775 2.511 1 30 EFEFRM O=C([O-])COc1ccc(C=C2C(=O)C=CC2=O)c(Cl)c1Cl ZINC000169340614 226548559 /nfs/dbraw/zinc/54/85/59/226548559.db2.gz KNOGQGXCJYSHMF-UHFFFAOYSA-N -1 0 327.119 2.548 1 30 EFEFRM COc1ccc(CN2c3ccccc3[C@H]([C@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000013494110 201897430 /nfs/dbraw/zinc/89/74/30/201897430.db2.gz WQOOQYVVSGPCTR-DOTOQJQBSA-N -1 0 336.347 2.550 1 30 EFEFRM COc1cccc2c(OC(C)C)c(C(=O)Nc3nnn[n-]3)sc21 ZINC000028086055 202164067 /nfs/dbraw/zinc/16/40/67/202164067.db2.gz UKMFLTBVTPYDJE-UHFFFAOYSA-N -1 0 333.373 2.847 1 30 EFEFRM C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C=CC(=O)[O-])c(=O)n21 ZINC000028252720 202168042 /nfs/dbraw/zinc/16/80/42/202168042.db2.gz KBXYFMISVARPOT-PDZTVIGBSA-N -1 0 338.367 2.512 1 30 EFEFRM Cn1c(C#N)ccc1-c1ccc([N-]S(=O)(=O)CC(F)(F)F)cc1 ZINC000034948752 202282713 /nfs/dbraw/zinc/28/27/13/202282713.db2.gz WMVKGPPFFNOKOW-UHFFFAOYSA-N -1 0 343.330 2.868 1 30 EFEFRM C[C@H]1CCC(=NNc2cccc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466492 202441017 /nfs/dbraw/zinc/44/10/17/202441017.db2.gz CBYYHIDLDPBPKE-PQHMUEMWSA-N -1 0 346.774 2.766 1 30 EFEFRM O=C([O-])[C@@H](CS)NC(=O)c1c2ccccc2nc2ccccc21 ZINC000005579231 201656614 /nfs/dbraw/zinc/65/66/14/201656614.db2.gz OXCSDOJUTUWUON-CQSZACIVSA-N -1 0 326.377 2.501 1 30 EFEFRM N#Cc1c(=O)[nH]c(-c2c([O-])c3ccccc3oc2=O)cc1-c1ccco1 ZINC000102022996 204031148 /nfs/dbraw/zinc/03/11/48/204031148.db2.gz BFNYZMSDBKGMSF-UHFFFAOYSA-N -1 0 346.298 2.986 1 30 EFEFRM CC(=O)CC[C@H]1C=CC2=C(C(=O)c3cc([O-])ccc3C2=O)[C@@]1(C)C=O ZINC000014715615 560224878 /nfs/dbraw/zinc/22/48/78/560224878.db2.gz DLOKNSHPNFRFJA-YUNKPMOVSA-N -1 0 338.359 2.828 1 30 biogenic,in-vitro EFEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O ZINC000015060949 571729799 /nfs/dbraw/zinc/72/97/99/571729799.db2.gz MXCZWKLLVGCJTB-ACOPLKQNSA-N -1 0 334.456 2.982 1 30 endogenous,in-man EFEFRM Cc1cccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1C ZINC000100761406 219106002 /nfs/dbraw/zinc/10/60/02/219106002.db2.gz OLTCOJKTWCWIBO-CIFSEPIQSA-N -1 0 340.383 2.729 1 30 EFEFRM CCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000101068174 219115212 /nfs/dbraw/zinc/11/52/12/219115212.db2.gz ABDLOLPBDSNQHY-BLLLJJGKSA-N -1 0 344.404 2.674 1 30 EFEFRM Cc1cc(C)cc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000101168070 219118245 /nfs/dbraw/zinc/11/82/45/219118245.db2.gz GAKCTKYOIWGXPR-OBZJLHOISA-N -1 0 340.383 2.729 1 30 EFEFRM COc1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1OC ZINC000101869656 219168811 /nfs/dbraw/zinc/16/88/11/219168811.db2.gz MJRWTIWEMNXBSH-VXLYETTFSA-N -1 0 348.366 2.921 1 30 EFEFRM CC(C)(c1c2oc(=O)ccc2c([O-])c2c1OC(C)(C)CC2=O)[C@H]1CO1 ZINC000043024699 213553841 /nfs/dbraw/zinc/55/38/41/213553841.db2.gz CEDVZLWAKZNRFQ-LLVKDONJSA-N -1 0 344.363 2.919 1 30 EFEFRM C=CCOc1ccc(C(=O)C2=C([O-])[C@H](C)N(C(C)C)C2=O)c(OC)c1 ZINC000103272097 219280254 /nfs/dbraw/zinc/28/02/54/219280254.db2.gz YWUGKNLDPFEOGY-UFZXGQNFSA-N -1 0 345.395 2.737 1 30 EFEFRM N#Cc1cccc(Nc2cnccc2[N-]S(=O)(=O)C(F)(F)F)c1 ZINC000103266635 219278649 /nfs/dbraw/zinc/27/86/49/219278649.db2.gz SYUZXCHRMKPZQM-UHFFFAOYSA-N -1 0 342.302 2.958 1 30 EFEFRM COc1cc(/C=N/O)c(-c2ccccc2/C=N/O)c(OC)c1OC ZINC000040917310 213399192 /nfs/dbraw/zinc/39/91/92/213399192.db2.gz XQFLBDCMATYBRE-VNIJRHKQSA-N -1 0 330.340 2.996 1 30 EFEFRM O=[S@@]1N=C(Cc2cc3cc(Br)ccc3s2)[N-]O1 ZINC000034371874 212976504 /nfs/dbraw/zinc/97/65/04/212976504.db2.gz CLPANDYDUXPPHH-QGZVFWFLSA-N -1 0 331.216 2.718 1 30 EFEFRM CN(O)C(=O)CC[C@H](c1ccc(Cl)c(Cl)c1)[P@@](=O)([O-])O ZINC000072118579 216013028 /nfs/dbraw/zinc/01/30/28/216013028.db2.gz UKTXVNQTYFYHAO-SNVBAGLBSA-N -1 0 342.115 2.840 1 30 EFEFRM O=C([O-])COc1ccc(Cl)cc1C#Cc1cccc(CO)c1F ZINC000073196249 216362253 /nfs/dbraw/zinc/36/22/53/216362253.db2.gz LDAXEEZGBLDIMC-UHFFFAOYSA-N -1 0 334.730 2.835 1 30 EFEFRM O=C([O-])COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1F ZINC000073196248 216362474 /nfs/dbraw/zinc/36/24/74/216362474.db2.gz LYKMYSQDSKPTHD-UHFFFAOYSA-N -1 0 334.730 2.835 1 30 EFEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O ZINC000015060946 571730062 /nfs/dbraw/zinc/73/00/62/571730062.db2.gz MXCZWKLLVGCJTB-VOYHXECJSA-N -1 0 334.456 2.982 1 30 endogenous,in-man EFEFRM COc1ccc([C@H]2C=C(C(=O)[O-])NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100752376 219105976 /nfs/dbraw/zinc/10/59/76/219105976.db2.gz PNIVEJQHRBNMFQ-CYBMUJFWSA-N -1 0 327.380 2.994 1 30 EFEFRM Cc1cccc(C)c1NN=C1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000100761560 219106057 /nfs/dbraw/zinc/10/60/57/219106057.db2.gz JJYKYFYPQVCXJT-JITPHZTJSA-N -1 0 340.383 2.729 1 30 EFEFRM CCOc1ccc(C(=O)C2=C([O-])CN(C(C)C)C2=O)c(OCC)c1 ZINC000103154555 219263982 /nfs/dbraw/zinc/26/39/82/219263982.db2.gz NABDPXINKGPAJO-MSUUIHNZSA-N -1 0 333.384 2.573 1 30 EFEFRM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N)C1=O)O2 ZINC000067957234 215260686 /nfs/dbraw/zinc/26/06/86/215260686.db2.gz SJYCIBPVJJQRSA-SFHVURJKSA-N -1 0 343.335 2.577 1 30 EFEFRM Cc1cccc(C)c1NN=C1CC[C@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000039425241 213235495 /nfs/dbraw/zinc/23/54/95/213235495.db2.gz JJYKYFYPQVCXJT-XGERHETISA-N -1 0 340.383 2.729 1 30 EFEFRM O=C([O-])COc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1 ZINC000034800392 212989990 /nfs/dbraw/zinc/98/99/90/212989990.db2.gz XYLVMHIGQLAAGC-WQLSENKSSA-N -1 0 329.333 2.556 1 30 EFEFRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccccn1 ZINC000073157675 216358161 /nfs/dbraw/zinc/35/81/61/216358161.db2.gz GMCJLNWZNPIWJU-UHFFFAOYSA-N -1 0 341.186 2.538 1 30 EFEFRM C[S@@](=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1 ZINC000073163007 216359801 /nfs/dbraw/zinc/35/98/01/216359801.db2.gz JGQWIEQIUVOJNH-QHCPKHFHSA-N -1 0 348.807 2.941 1 30 EFEFRM C=CCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)[O-] ZINC000008829358 211008972 /nfs/dbraw/zinc/00/89/72/211008972.db2.gz QVIYXUVTZQMVQW-UHFFFAOYSA-N -1 0 348.380 2.590 3 30 EFEFRM Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\[O-] ZINC000043021644 581092032 /nfs/dbraw/zinc/09/20/32/581092032.db2.gz TWTIIHVYOGLKME-SILNSSARSA-N -1 0 342.326 2.726 1 30 EFEFRM CCc1nc2n(c(=O)c1C(=O)[O-])[C@H](C)CCC2N=Nc1ccccc1 ZINC000101164606 219117853 /nfs/dbraw/zinc/11/78/53/219117853.db2.gz BXHADLDPUJAIGZ-FLPVWEGSSA-N -1 0 340.383 2.675 1 30 EFEFRM CCc1nc2n(c(=O)c1C(=O)[O-])[C@@H](C)CCC2N=Nc1ccccc1 ZINC000101164598 219118052 /nfs/dbraw/zinc/11/80/52/219118052.db2.gz BXHADLDPUJAIGZ-FRUQYNCGSA-N -1 0 340.383 2.675 1 30 EFEFRM O=C1Nc2ccccc2C1=Nn1c(CCc2ccccc2)n[n-]c1=S ZINC000103204786 219269552 /nfs/dbraw/zinc/26/95/52/219269552.db2.gz ZFOAYZDEJLQUAB-UHFFFAOYSA-N -1 0 349.419 2.930 1 30 EFEFRM C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)[O-] ZINC000040466879 213310966 /nfs/dbraw/zinc/31/09/66/213310966.db2.gz JBVRLJJFXVLVPI-ICCXJUOJSA-N -1 0 343.445 2.538 1 30 EFEFRM Cc1cccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1C ZINC000040465604 213309189 /nfs/dbraw/zinc/30/91/89/213309189.db2.gz OLTCOJKTWCWIBO-WZWGVQAKSA-N -1 0 340.383 2.729 1 30 EFEFRM C[C@H](CS)C(=O)N1[C@@H](SCc2ccccc2)CC[C@H]1C(=O)[O-] ZINC000040425216 213302617 /nfs/dbraw/zinc/30/26/17/213302617.db2.gz XDWHKNMOKKQICZ-XBFCOCLRSA-N -1 0 339.482 2.887 1 30 EFEFRM COc1ccc(-c2[n-][nH]c(=O)c2N=Nc2cccc(Cl)c2)cc1 ZINC000049525577 214014416 /nfs/dbraw/zinc/01/44/16/214014416.db2.gz UGMBTNRAIWIZNI-UHFFFAOYSA-N -1 0 328.759 2.651 1 30 EFEFRM C=C(CC)c1ccc(C(=C)[C@H]2C[NH2+][C@H](C(=O)[O-])[C@H]2CC(=O)[O-])cc1 ZINC000013758386 211633352 /nfs/dbraw/zinc/63/33/52/211633352.db2.gz IDYZPOAQRBPXCA-JZXOWHBKSA-N -1 0 329.396 2.887 1 30 EFEFRM O=C([O-])[C@H](CS)NC(=O)c1c2ccccc2nc2ccccc21 ZINC000005889654 210554464 /nfs/dbraw/zinc/55/44/64/210554464.db2.gz OXCSDOJUTUWUON-AWEZNQCLSA-N -1 0 326.377 2.501 1 30 EFEFRM O=[S@]1N=C(Cc2ccc3ccccc3c2Br)[N-]O1 ZINC000000012129 208550185 /nfs/dbraw/zinc/55/01/85/208550185.db2.gz IIIDRTFTHXHVBI-SFHVURJKSA-N -1 0 325.187 2.657 1 30 EFEFRM O=[S@@]1N=C(Cc2ccc3c(Br)cccc3c2)[N-]O1 ZINC000013889112 201919802 /nfs/dbraw/zinc/91/98/02/201919802.db2.gz YKPWJBAXANCTHR-GOSISDBHSA-N -1 0 325.187 2.657 1 30 EFEFRM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc3c(c2)C(=O)CC3)cc1 ZINC000026468424 202144449 /nfs/dbraw/zinc/14/44/49/202144449.db2.gz GGLLPQPXZZLRCI-UHFFFAOYSA-N -1 0 344.392 2.839 1 30 EFEFRM O=C1c2nc[n-]c2C(=O)C(Nc2ccc(F)cc2)=C1Br ZINC000027107575 202152871 /nfs/dbraw/zinc/15/28/71/202152871.db2.gz AIYZXWLXKKDKKU-UHFFFAOYSA-N -1 0 336.120 2.646 1 30 EFEFRM COc1ccc2c(c1)sc(C(=O)Nc1nnn[n-]1)c2OC(C)C ZINC000028093704 202165740 /nfs/dbraw/zinc/16/57/40/202165740.db2.gz BENJGMCFKJEIAV-UHFFFAOYSA-N -1 0 333.373 2.847 1 30 EFEFRM C[C@H]1CCC(=NNc2ccccc2)c2ncc(C=CC(=O)[O-])c(=O)n21 ZINC000028252726 202168083 /nfs/dbraw/zinc/16/80/83/202168083.db2.gz KBXYFMISVARPOT-FTZVVCAKSA-N -1 0 338.367 2.512 1 30 EFEFRM Cc1ccc(O)c(C(=O)[O-])c1/C=N/NC(=S)NC1CCCCC1 ZINC000028705968 202175539 /nfs/dbraw/zinc/17/55/39/202175539.db2.gz RRKPWOLNHNOQLJ-RQZCQDPDSA-N -1 0 335.429 2.530 1 30 EFEFRM COc1cccc(/C=N\NC(=S)Nc2cccc(C(=O)[O-])c2)c1 ZINC000033764911 202269432 /nfs/dbraw/zinc/26/94/32/202269432.db2.gz MZIMLQVEPVPJHW-YVLHZVERSA-N -1 0 329.381 2.714 1 30 EFEFRM O=[S@]1N=C(Cc2cc(Br)c3ccccc3c2)[N-]O1 ZINC000040454502 202440687 /nfs/dbraw/zinc/44/06/87/202440687.db2.gz YFUSQWARXQFIFU-SFHVURJKSA-N -1 0 325.187 2.657 1 30 EFEFRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](CS)Cc1ccccc1 ZINC000026380977 201386905 /nfs/dbraw/zinc/38/69/05/201386905.db2.gz DBQKVSDKOHUTFP-SJORKVTESA-N -1 0 343.448 2.587 1 30 EFEFRM CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029568144 201388038 /nfs/dbraw/zinc/38/80/38/201388038.db2.gz PMEHBRFAMNGGEP-CJNGLKHVSA-N -1 0 348.468 2.872 1 30 EFEFRM CC(=O)/C(=C(\C(=O)[O-])c1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000001486342 201509731 /nfs/dbraw/zinc/50/97/31/201509731.db2.gz YERKTYCNJYWPRD-WUKNDPDISA-N -1 0 344.388 2.675 1 30 EFEFRM CC(=O)[N-]S(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1 ZINC000001652378 201515040 /nfs/dbraw/zinc/51/50/40/201515040.db2.gz USSVWFLOGQKKTP-UHFFFAOYSA-N -1 0 348.405 2.717 1 30 EFEFRM C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)[O-] ZINC000008691336 210981072 /nfs/dbraw/zinc/98/10/72/210981072.db2.gz GMLHELGUTASQCP-UHFFFAOYSA-N -1 0 336.344 2.720 3 30 EFEFRM O=C1C=C(Nc2ccc(F)cc2)C(=O)c2[n-]c(-c3ccccn3)nc21 ZINC000100025045 219088963 /nfs/dbraw/zinc/08/89/63/219088963.db2.gz CURFIOPSBYETEU-UHFFFAOYSA-N -1 0 334.310 2.986 1 30 EFEFRM C[C@@H]1CCC(=CNc2cccc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100770679 219105721 /nfs/dbraw/zinc/10/57/21/219105721.db2.gz UZGFPIGKPAARKJ-OQOREVAYSA-N -1 0 345.786 2.837 1 30 EFEFRM COc1ccccc1[C@H]1OC2=Nc3cc([N+](=O)[O-])ccc3NC2=C1[O-] ZINC000101604882 219144048 /nfs/dbraw/zinc/14/40/48/219144048.db2.gz COQZWJMCORLEPK-MRXNPFEDSA-N -1 0 339.307 2.951 3 30 EFEFRM O=C([O-])[C@@H]1CCCCCCc2cccc(c2)C[C@H](CS)C(=O)N1 ZINC000003821530 210076895 /nfs/dbraw/zinc/07/68/95/210076895.db2.gz KLCDUNQMSZJEDY-CVEARBPZSA-N -1 0 335.469 2.851 1 30 EFEFRM COc1ccc(NC2=CC(=O)c3nc(-c4ccccn4)[n-]c3C2=O)cc1 ZINC000003588205 210058583 /nfs/dbraw/zinc/05/85/83/210058583.db2.gz GOKMROPXOYRDOI-UHFFFAOYSA-N -1 0 346.346 2.855 1 30 EFEFRM COc1cc(OC(C)C)ccc1C(=O)C1=C([O-])[C@@H](C)N(C(C)C)C1=O ZINC000103272099 219280196 /nfs/dbraw/zinc/28/01/96/219280196.db2.gz NBYQCUQWDFLLGU-MHMQGTJDSA-N -1 0 347.411 2.960 1 30 EFEFRM C[C@H]1CCC(N=Nc2ccccc2Cl)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040641365 213363827 /nfs/dbraw/zinc/36/38/27/213363827.db2.gz MBLLMPCPQQHIEG-PQHMUEMWSA-N -1 0 346.774 2.766 1 30 EFEFRM O=[S@]1N=C(Cc2ccc3ccc(Br)cc3c2)[N-]O1 ZINC000040455222 213305115 /nfs/dbraw/zinc/30/51/15/213305115.db2.gz VJOMEHVYONXQCP-SFHVURJKSA-N -1 0 325.187 2.657 1 30 EFEFRM CCc1ccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1 ZINC000039305382 213234911 /nfs/dbraw/zinc/23/49/11/213234911.db2.gz CGCRPEWGKKOQOI-WZWGVQAKSA-N -1 0 340.383 2.675 1 30 EFEFRM O=C1C=C([O-])C(=O)C(c2c[nH]c3ccc(Br)cc32)C1=O ZINC000036176170 213074849 /nfs/dbraw/zinc/07/48/49/213074849.db2.gz YZOWNKYBEWKCLE-UHFFFAOYSA-N -1 0 334.125 2.793 1 30 EFEFRM CN(O)C(=O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P@@](=O)([O-])O ZINC000072118578 216012199 /nfs/dbraw/zinc/01/21/99/216012199.db2.gz UKTXVNQTYFYHAO-JTQLQIEISA-N -1 0 342.115 2.840 1 30 EFEFRM CCO/N=C(\C)c1ccc(F)cc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977008 212647541 /nfs/dbraw/zinc/64/75/41/212647541.db2.gz VBXKRWWUMFNORM-FRKPEAEDSA-N -1 0 328.287 2.848 1 30 EFEFRM CCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[n-]c(=O)c12 ZINC000073224098 216366560 /nfs/dbraw/zinc/36/65/60/216366560.db2.gz NMRYZPZPGCXAOA-UHFFFAOYSA-N -1 0 328.368 2.814 1 30 EFEFRM Cc1ccc(CN2c3ccc(F)cc3[C@@H]([C@@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000011686325 211234277 /nfs/dbraw/zinc/23/42/77/211234277.db2.gz CUKXYRVTVMBQCR-WBVHZDCISA-N -1 0 338.338 2.989 1 30 EFEFRM CCC[C@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1C(N)=O ZINC000000017375 208549264 /nfs/dbraw/zinc/54/92/64/208549264.db2.gz SGWDODVGBXFOHX-LJQANCHMSA-N -1 0 339.395 2.987 1 30 EFEFRM COc1c2c(c(O)c3c1C(=O)C(OC)=C([O-])C3=O)[C@H](C)OC(C)=C2 ZINC000014727462 560225267 /nfs/dbraw/zinc/22/52/67/560225267.db2.gz JSXBFNZSZJSIMF-ZETCQYMHSA-N -1 0 332.308 2.648 1 30 biogenic,in-vitro EFEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O ZINC000015060948 571729893 /nfs/dbraw/zinc/72/98/93/571729893.db2.gz MXCZWKLLVGCJTB-XUYWJHTBSA-N -1 0 334.456 2.982 1 30 endogenous,in-man EFEFRM C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O ZINC000015060947 571729998 /nfs/dbraw/zinc/72/99/98/571729998.db2.gz MXCZWKLLVGCJTB-ZMFRAZPKSA-N -1 0 334.456 2.982 1 30 endogenous,in-man EFEFRM C[C@H]1CCC(=CNc2cccc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100770681 219105596 /nfs/dbraw/zinc/10/55/96/219105596.db2.gz UZGFPIGKPAARKJ-WHGJXMNKSA-N -1 0 345.786 2.837 1 30 EFEFRM COc1ccc(C(=O)Nc2cccc(C(=O)CC(=O)C(=O)[O-])c2)cc1 ZINC000101613261 219146167 /nfs/dbraw/zinc/14/61/67/219146167.db2.gz VWMNJOXGUKMMSW-YBEGLDIGSA-N -1 0 341.319 2.657 1 30 EFEFRM CCc1nc2n(c(=O)c1C(=O)[O-])[C@@H](C)CCC2N=Nc1ccccc1 ZINC000040631892 213362581 /nfs/dbraw/zinc/36/25/81/213362581.db2.gz BXHADLDPUJAIGZ-RIVUKREYSA-N -1 0 340.383 2.675 1 30 EFEFRM C[C@@H]1CCC(N=Nc2ccccc2Cl)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040641362 213362865 /nfs/dbraw/zinc/36/28/65/213362865.db2.gz MBLLMPCPQQHIEG-FLNUOUKISA-N -1 0 346.774 2.766 1 30 EFEFRM C[C@H]1CCC(=NNc2ccc(Cl)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000040466386 213308702 /nfs/dbraw/zinc/30/87/02/213308702.db2.gz SJSZYLDJHZWMGY-PQHMUEMWSA-N -1 0 346.774 2.766 1 30 EFEFRM CCCC(=O)CCC1=C([O-])C(=O)c2cc(OC)c(OC)c(O)c2C1=O ZINC000040392697 213297135 /nfs/dbraw/zinc/29/71/35/213297135.db2.gz LQUCNENDDDQMPM-UHFFFAOYSA-N -1 0 348.351 2.750 1 30 EFEFRM O=C1/C(=N\[O-])c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2 ZINC000039261135 213233470 /nfs/dbraw/zinc/23/34/70/213233470.db2.gz DXIHOIDYHQSQKJ-HKWRFOASSA-N -1 0 346.289 2.556 1 30 EFEFRM O=C(NO)c1cnc([N-]c2nnc(-c3ccc(Cl)cc3)s2)nc1 ZINC000072126867 216017453 /nfs/dbraw/zinc/01/74/53/216017453.db2.gz KCOSAMMXKUSSRA-UHFFFAOYSA-N -1 0 348.775 2.511 1 30 EFEFRM COC(=O)c1ccc(-c2csc3[nH]c(=O)c(C#N)c([O-])c23)cc1 ZINC000028819353 212637818 /nfs/dbraw/zinc/63/78/18/212637818.db2.gz UFSOVBHKLODUHM-UHFFFAOYSA-N -1 0 326.333 2.620 1 30 EFEFRM C[C@H](SCc1cc(O)n2c3ccccc3nc2c1C#N)C(=O)[O-] ZINC000013638026 211595497 /nfs/dbraw/zinc/59/54/97/211595497.db2.gz DIQZWHKBVGVFQQ-VIFPVBQESA-N -1 0 327.365 2.771 1 30 EFEFRM O=[S@@]1N=C(Cc2ccc3cccc(Br)c3c2)[N-]O1 ZINC000004637403 210235406 /nfs/dbraw/zinc/23/54/06/210235406.db2.gz VTQXRSXPYDITJE-GOSISDBHSA-N -1 0 325.187 2.657 1 30 EFEFRM COc1ccc([C@@H]2C=C(C(=O)[O-])NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100752375 219105660 /nfs/dbraw/zinc/10/56/60/219105660.db2.gz PNIVEJQHRBNMFQ-ZDUSSCGKSA-N -1 0 327.380 2.994 1 30 EFEFRM Cc1ccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1C ZINC000100760862 219105954 /nfs/dbraw/zinc/10/59/54/219105954.db2.gz JTOMQVXCICNAKE-DMJQWXIHSA-N -1 0 340.383 2.729 1 30 EFEFRM N#Cc1cnc(C(=O)Nc2ccc(C(N)=O)cc2C2=CCCCC2)[n-]1 ZINC000103290035 219284857 /nfs/dbraw/zinc/28/48/57/219284857.db2.gz VOAYWJAHIYVVPX-UHFFFAOYSA-N -1 0 335.367 2.590 1 30 EFEFRM O=[S@@]1N=C(Cc2ccc3ccc(Br)cc3c2)[N-]O1 ZINC000040455225 213304873 /nfs/dbraw/zinc/30/48/73/213304873.db2.gz VJOMEHVYONXQCP-GOSISDBHSA-N -1 0 325.187 2.657 1 30 EFEFRM C[S@](=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1 ZINC000073163010 216359689 /nfs/dbraw/zinc/35/96/89/216359689.db2.gz JGQWIEQIUVOJNH-HSZRJFAPSA-N -1 0 348.807 2.941 1 30 EFEFRM CCC#CCOc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[n-]1 ZINC000073223546 216366647 /nfs/dbraw/zinc/36/66/47/216366647.db2.gz JGSQJXUOKYUXPA-UHFFFAOYSA-N -1 0 328.368 2.814 1 30 in-vivo EFEFRM O=C([O-])Cn1cccc1/C=N\c1nnc(N2CCCCCC2)s1 ZINC000020677157 212161850 /nfs/dbraw/zinc/16/18/50/212161850.db2.gz SNHROBYCGCDSHZ-YBEGLDIGSA-N -1 0 333.417 2.555 1 30 EFEFRM CC(=O)C1=C([O-])[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000012405147 211369288 /nfs/dbraw/zinc/36/92/88/211369288.db2.gz SZINUGQCTHLQAZ-OAUYIBNBSA-N -1 0 336.391 2.828 1 30 EFEFRM CC(C)c1nc(SCc2ccccc2)c(C#N)c(=O)n1CC(=O)[O-] ZINC000026731487 202147849 /nfs/dbraw/zinc/14/78/49/202147849.db2.gz SWFDLZTVMGVBIJ-UHFFFAOYSA-N -1 0 343.408 2.615 1 30 EFEFRM C[C@H](CS)C(=O)N1C[C@@H](SC2CCCCC2)C[C@H]1C(=O)[O-] ZINC000028004818 202164270 /nfs/dbraw/zinc/16/42/70/202164270.db2.gz IRKOYULETLWYRG-WXHSDQCUSA-N -1 0 331.503 2.672 1 30 EFEFRM COc1ccc(C)c(/C=N/NC(=S)NC2CCCCC2)c1C(=O)[O-] ZINC000028705971 202175191 /nfs/dbraw/zinc/17/51/91/202175191.db2.gz KBVQRCILKBPAGE-VCHYOVAHSA-N -1 0 349.456 2.833 1 30 EFEFRM C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000029128449 202181690 /nfs/dbraw/zinc/18/16/90/202181690.db2.gz ISXNHFVFHVLVBQ-LRDDRELGSA-N -1 0 329.421 2.784 1 30 EFEFRM CC(C)C[C@@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029567479 202189850 /nfs/dbraw/zinc/18/98/50/202189850.db2.gz DAGRYZWVOKUXEM-LSDHHAIUSA-N -1 0 334.441 2.624 1 30 EFEFRM COc1ccc(/C=N\NC(=S)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000033677837 202267662 /nfs/dbraw/zinc/26/76/62/202267662.db2.gz OTUKGIWQURYYMZ-YVLHZVERSA-N -1 0 329.381 2.714 1 30 EFEFRM O=C([O-])COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1F ZINC000073170107 216360315 /nfs/dbraw/zinc/36/03/15/216360315.db2.gz JMLBULDOMYXKAH-UHFFFAOYSA-N -1 0 334.730 2.835 1 30 EFEFRM O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1ccc(Cl)cc1 ZINC000072175846 203182945 /nfs/dbraw/zinc/18/29/45/203182945.db2.gz SKIOXKABOYFFLQ-UYRXBGFRSA-N -1 0 344.714 2.851 1 30 EFEFRM Cc1cccc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1C ZINC000100761403 203997836 /nfs/dbraw/zinc/99/78/36/203997836.db2.gz OLTCOJKTWCWIBO-XOWCUBAISA-N -1 0 340.383 2.729 1 30 EFEFRM Cc1cc(C)cc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000101168076 204002941 /nfs/dbraw/zinc/00/29/41/204002941.db2.gz GAKCTKYOIWGXPR-DMJQWXIHSA-N -1 0 340.383 2.729 1 30 EFEFRM CO/N=C(/C(=O)[N-]OC)c1ccccc1COc1cc(C)ccc1C ZINC000103194054 204065625 /nfs/dbraw/zinc/06/56/25/204065625.db2.gz FRFRLEFFKUTCAK-CZIZESTLSA-N -1 0 342.395 2.911 1 30 EFEFRM C=CCOc1ccc(C(=O)C2=C([O-])[C@@H](C)N(C(C)C)C2=O)c(OC)c1 ZINC000103272096 204069978 /nfs/dbraw/zinc/06/99/78/204069978.db2.gz YWUGKNLDPFEOGY-MHMQGTJDSA-N -1 0 345.395 2.737 1 30 EFEFRM CCOc1ccc(C(=O)C2=C([O-])[C@@H](C)N(C(C)C)C2=O)c(OC)c1 ZINC000103272094 204070485 /nfs/dbraw/zinc/07/04/85/204070485.db2.gz QPFFACFLWIRSHS-PTGFTAGUSA-N -1 0 333.384 2.571 1 30 EFEFRM C=C(c1ccc(C(C)(C)C)cc1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758381 211633341 /nfs/dbraw/zinc/63/33/41/211633341.db2.gz JTJNUMYICHRENL-UXLLHSPISA-N -1 0 331.412 2.761 1 30 EFEFRM COc1cc([O-])c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@@H]1C ZINC000006037353 295004502 /nfs/dbraw/zinc/00/45/02/295004502.db2.gz SYNGDIBHUPXIQA-GYKQLYQFSA-N -1 0 338.743 2.507 1 30 endogenous,in-man EFEFRM CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2=O ZINC000086004361 560066088 /nfs/dbraw/zinc/06/60/88/560066088.db2.gz MDFVKTVDWWYLGE-YBTHPKLGSA-N -1 0 344.407 2.887 1 30 biogenic,in-vitro EFEFRM C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-] ZINC000071757923 571780564 /nfs/dbraw/zinc/78/05/64/571780564.db2.gz KSBJAONOPKRVRR-WWMKNXIWSA-N -1 0 346.423 2.528 1 30 endogenous,in-man EFEFRM O=C([O-])c1cccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1 ZINC000101466660 219128556 /nfs/dbraw/zinc/12/85/56/219128556.db2.gz WINUVFQXELQOGL-AWEZNQCLSA-N -1 0 336.372 2.511 1 30 EFEFRM O=[S@@]1N=C(Cc2ccc3cc(F)ccc3c2Br)[N-]O1 ZINC000040689040 213369602 /nfs/dbraw/zinc/36/96/02/213369602.db2.gz WRRBKEWSMKYMHK-LJQANCHMSA-N -1 0 343.177 2.796 1 30 EFEFRM Cc1cc(C)cc(NN=C2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)c1 ZINC000040632059 213362450 /nfs/dbraw/zinc/36/24/50/213362450.db2.gz GAKCTKYOIWGXPR-DRPFOCBESA-N -1 0 340.383 2.729 1 30 EFEFRM CCc1nc2n(c(=O)c1C(=O)[O-])[C@H](C)CCC2N=Nc1ccccc1 ZINC000040631895 213362970 /nfs/dbraw/zinc/36/29/70/213362970.db2.gz BXHADLDPUJAIGZ-PZWTZLACSA-N -1 0 340.383 2.675 1 30 EFEFRM O=[S@]1N=C(Cc2ccc3cc(Br)ccc3c2)[N-]O1 ZINC000040454975 213305498 /nfs/dbraw/zinc/30/54/98/213305498.db2.gz UIMXVVYEKHRSGJ-SFHVURJKSA-N -1 0 325.187 2.657 1 30 EFEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])C[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C ZINC000036222735 213076850 /nfs/dbraw/zinc/07/68/50/213076850.db2.gz AJDGOTYEQFIRKP-ZSLBOAEBSA-N -1 0 327.490 2.784 1 30 EFEFRM Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1O ZINC000028705962 212631704 /nfs/dbraw/zinc/63/17/04/212631704.db2.gz NNGALJFFHFGTFW-RQZCQDPDSA-N -1 0 335.429 2.530 1 30 EFEFRM N#C[C@@H](C(=O)[O-])[C@@H]1c2cc(F)ccc2N(Cc2ccc(F)cc2)C1=O ZINC000013494130 211568626 /nfs/dbraw/zinc/56/86/26/211568626.db2.gz IPSRZDHLMFNRDU-ZBFHGGJFSA-N -1 0 342.301 2.820 1 30 EFEFRM C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000095495816 473213116 /nfs/dbraw/zinc/21/31/16/473213116.db2.gz GJPFCLSDILVNOY-ZTTBQOKTSA-N -1 0 339.391 2.701 1 30 EFEFRM COc1ccc(CN2c3ccccc3[C@@H]([C@H](C#N)C(=O)[O-])C2=O)cc1 ZINC000100947852 219112063 /nfs/dbraw/zinc/11/20/63/219112063.db2.gz WQOOQYVVSGPCTR-RDJZCZTQSA-N -1 0 336.347 2.550 1 30 EFEFRM Cc1ccc(NN=C2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1C ZINC000040465977 213309178 /nfs/dbraw/zinc/30/91/78/213309178.db2.gz JTOMQVXCICNAKE-GHTHLWOPSA-N -1 0 340.383 2.729 1 30 EFEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])C[C@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C ZINC000027722764 212574493 /nfs/dbraw/zinc/57/44/93/212574493.db2.gz AJDGOTYEQFIRKP-ODXJTPSBSA-N -1 0 327.490 2.784 1 30 EFEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])C[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C ZINC000027722771 212574302 /nfs/dbraw/zinc/57/43/02/212574302.db2.gz AJDGOTYEQFIRKP-RYMFRWLXSA-N -1 0 327.490 2.784 1 30 EFEFRM CCC#CCOc1nc2oc(=O)cc(Cc3ccccc3)c2c(=O)[n-]1 ZINC000073224101 216366373 /nfs/dbraw/zinc/36/63/73/216366373.db2.gz JTDSDFXNXHISRN-UHFFFAOYSA-N -1 0 336.347 2.672 1 30 EFEFRM O=C([O-])[C@@H]1Cc2ccccc2CCCCCC[C@H](CS)C(=O)N1 ZINC000013760968 211632276 /nfs/dbraw/zinc/63/22/76/211632276.db2.gz KGOLFZSTQPOJBW-CVEARBPZSA-N -1 0 335.469 2.851 1 30 EFEFRM C#Cc1ccc([C@@H]2C=C(C(=O)[O-])O[C@H](OCC)[C@H]2CCCO)cc1 ZINC000012482778 211392346 /nfs/dbraw/zinc/39/23/46/211392346.db2.gz QGNHUGAFBJOOTF-BXWFABGCSA-N -1 0 330.380 2.502 3 30 EFEFRM COc1cc([O-])c(Cl)c2c1C(=O)[C@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000006030643 295004477 /nfs/dbraw/zinc/00/44/77/295004477.db2.gz SYNGDIBHUPXIQA-VGDKGRGNSA-N -1 0 338.743 2.507 1 30 endogenous,in-man EFEFRM COc1cc(CN2c3ccc(F)cc3/C(=N/[O-])C2=O)cc(OC)c1 ZINC000042990140 581097724 /nfs/dbraw/zinc/09/77/24/581097724.db2.gz NUWCSXYDHLRGEK-MNDPQUGUSA-N -1 0 330.315 2.568 1 30 EFEFRM N#C[C@@H](C(=O)[O-])[C@H]1c2cc(F)ccc2N(Cc2ccc(F)cc2)C1=O ZINC000100786590 219106696 /nfs/dbraw/zinc/10/66/96/219106696.db2.gz IPSRZDHLMFNRDU-GDBMZVCRSA-N -1 0 342.301 2.820 1 30 EFEFRM C[C@H]1CCC(=CNc2ccc(Cl)cc2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000100771954 219106746 /nfs/dbraw/zinc/10/67/46/219106746.db2.gz MJPCSXUAGCQMGQ-WHGJXMNKSA-N -1 0 345.786 2.837 1 30 EFEFRM Cc1cccc(C)c1NN=C1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21 ZINC000039425243 213235966 /nfs/dbraw/zinc/23/59/66/213235966.db2.gz JJYKYFYPQVCXJT-KMCFQHSYSA-N -1 0 340.383 2.729 1 30 EFEFRM O=C(NO)c1cnc([N-]c2nnc(-c3cccc(Cl)c3)s2)nc1 ZINC000072126308 216018113 /nfs/dbraw/zinc/01/81/13/216018113.db2.gz QVNWVNVAPGMGEV-UHFFFAOYSA-N -1 0 348.775 2.511 1 30 EFEFRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccncc1 ZINC000073161710 216358179 /nfs/dbraw/zinc/35/81/79/216358179.db2.gz PRMUECSVPWFKTI-UHFFFAOYSA-N -1 0 341.186 2.538 1 30 EFEFRM C=C(C)C[C@@H]1N(c2cccc(C)c2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000095495818 473213720 /nfs/dbraw/zinc/21/37/20/473213720.db2.gz GJPFCLSDILVNOY-WNSDDWSPSA-N -1 0 339.391 2.701 1 30 EFEFRM