smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc(=O)c-4c([O-])c3c2[C@@H]1O ZINC000014719686 563014937 /nfs/dbraw/zinc/01/49/37/563014937.db2.gz SLCCOTGLZNLRJS-DAESXHAQSA-N -1 3 440.492 3.253 1 30 IGEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc([O-])c4c(=O)c3c2[C@@H]1O ZINC000014719686 563014938 /nfs/dbraw/zinc/01/49/38/563014938.db2.gz SLCCOTGLZNLRJS-DAESXHAQSA-N -1 3 440.492 3.253 1 30 IGEFHM C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)N[O-] ZINC000026643749 563034379 /nfs/dbraw/zinc/03/43/79/563034379.db2.gz UDYKJHQVNSKFHV-QHCPKHFHSA-N -1 3 440.521 3.307 1 30 IGEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nccs1 ZINC000026976649 563038513 /nfs/dbraw/zinc/03/85/13/563038513.db2.gz GCGWPKSFLVGEQR-OTWHNJEPSA-N -1 3 443.569 3.413 1 30 IGEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC1CCCC1 ZINC000027652440 563045240 /nfs/dbraw/zinc/04/52/40/563045240.db2.gz OFJQHDDSKOHCOJ-WIYYLYMNSA-N -1 3 431.577 3.111 1 30 IGEFHM C[C@H](c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)N[O-])sc2C1 ZINC000084757083 563179439 /nfs/dbraw/zinc/17/94/39/563179439.db2.gz WQKUDUNZTFANRI-JOZWUWCOSA-N -1 3 449.536 3.428 1 30 IGEFHM COc1ccc([P@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000011686268 562979103 /nfs/dbraw/zinc/97/91/03/562979103.db2.gz DZWVTHAIOWIVNT-ZQHDKMAOSA-N -1 3 444.346 3.025 1 30 IGEFHM COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCC(=O)N[O-] ZINC000013475076 562988770 /nfs/dbraw/zinc/98/87/70/562988770.db2.gz NNEAUAUOLKPOJY-NRFANRHFSA-N -1 3 426.513 3.400 1 30 IGEFHM Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=NC(C)(C)C)NC#N)cc1 ZINC000028710528 563062568 /nfs/dbraw/zinc/06/25/68/563062568.db2.gz VZHIYZKNQGMTSP-UHFFFAOYSA-N -1 3 431.474 3.199 1 30 IGEFHM COc1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc(OC)c1OC ZINC000029038269 563071635 /nfs/dbraw/zinc/07/16/35/563071635.db2.gz GIMNBOSMWMPIMA-MDCCTSQJSA-N -1 3 443.481 3.026 1 30 IGEFHM C=CCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1=O ZINC000026174828 563029447 /nfs/dbraw/zinc/02/94/47/563029447.db2.gz ZZNGOSDWGJACFQ-UHFFFAOYSA-N -1 3 428.496 3.044 1 30 IGEFHM C=CCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1=O ZINC000026174828 563029449 /nfs/dbraw/zinc/02/94/49/563029449.db2.gz ZZNGOSDWGJACFQ-UHFFFAOYSA-N -1 3 428.496 3.044 1 30 IGEFHM COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029123885 563073963 /nfs/dbraw/zinc/07/39/63/563073963.db2.gz ODCIIESFMJONKX-FQEVSTJZSA-N -1 3 430.501 3.383 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)N[O-] ZINC000040576822 563105363 /nfs/dbraw/zinc/10/53/63/563105363.db2.gz SBTHAUJLBMYILU-FQEVSTJZSA-N -1 3 436.512 3.039 1 30 IGEFHM N#Cc1ccc(-c2ccc(OC[C@H](CN3C(=O)c4ccccc4C3=O)N([O-])C=O)cc2)cc1 ZINC000029330965 563078091 /nfs/dbraw/zinc/07/80/91/563078091.db2.gz MSWYFTOHLLVIHA-FQEVSTJZSA-N -1 3 441.443 3.116 1 30 IGEFHM O=C(N[O-])[C@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000049942523 563140678 /nfs/dbraw/zinc/14/06/78/563140678.db2.gz KKFNCVBXPPZPPI-DEOSSOPVSA-N -1 3 443.547 3.285 1 30 IGEFHM N#Cc1ccc(Oc2cc(Cl)cc(C#N)c2)c(OCCn2cc(Cl)c(=O)[n-]c2=O)c1 ZINC000073157921 563169198 /nfs/dbraw/zinc/16/91/98/563169198.db2.gz MXTNJUBPXDCMMO-UHFFFAOYSA-N -1 3 443.246 3.458 1 30 IGEFHM CN(Cc1ccccc1)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-] ZINC000026653989 563034789 /nfs/dbraw/zinc/03/47/89/563034789.db2.gz XYKIOHRETKWUIG-JOCHJYFZSA-N -1 3 440.521 3.259 1 30 IGEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CCN(Cc2ccccc2)CC1 ZINC000013521122 562991345 /nfs/dbraw/zinc/99/13/45/562991345.db2.gz JZKQUJKQSKTEON-UHFFFAOYSA-N -1 3 440.521 3.261 1 30 IGEFHM CCc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821962 563065516 /nfs/dbraw/zinc/06/55/16/563065516.db2.gz IFJDXKMPVPOSFC-JTHBVZDNSA-N -1 3 433.508 3.028 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1)N[O-] ZINC000028898961 563068940 /nfs/dbraw/zinc/06/89/40/563068940.db2.gz ZQXBAARKUQXQTK-NRFANRHFSA-N -1 3 434.496 3.428 1 30 IGEFHM O=C1c2ncc3c(c(CN4CCC(F)(F)C4)cn3Cc3ccc(F)cc3)c2CCN1[O-] ZINC000071319375 563162250 /nfs/dbraw/zinc/16/22/50/563162250.db2.gz BFADPKIBTBDHHD-UHFFFAOYSA-N -1 3 430.430 3.452 1 30 IGEFHM COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)N[O-])cc1 ZINC000013440818 562986340 /nfs/dbraw/zinc/98/63/40/562986340.db2.gz MIITUVNQJKWOML-LLVKDONJSA-N -1 3 433.313 3.087 1 30 IGEFHM CCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC ZINC000034801759 563087494 /nfs/dbraw/zinc/08/74/94/563087494.db2.gz SLZZXDGACSPBLI-UTKZUKDTSA-N -1 3 444.576 3.204 1 30 IGEFHM CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)N[O-])[C@H]21 ZINC000095604512 563193716 /nfs/dbraw/zinc/19/37/16/563193716.db2.gz UZLJJCAWULBGEN-BXMDZJJMSA-N -1 3 437.577 3.136 1 30 IGEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)N[O-])c2ccccc2)cc1 ZINC000013764124 563005510 /nfs/dbraw/zinc/00/55/10/563005510.db2.gz OEQIQWOICMQOSX-OAQYLSRUSA-N -1 3 426.494 3.133 1 30 IGEFHM Cc1nc2ccccc2c(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)N[O-])cc2)c1C ZINC000028821968 563065570 /nfs/dbraw/zinc/06/55/70/563065570.db2.gz XZEHDMODAFCGLX-JTHBVZDNSA-N -1 3 433.508 3.083 1 30 IGEFHM Cc1cc(COc2ccc(C[C@]3(C(=O)N(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000029135182 563076138 /nfs/dbraw/zinc/07/61/38/563076138.db2.gz CCKCYJWNJAYJKS-BWKNWUBXSA-N -1 3 433.508 3.265 1 30 IGEFHM COc1cc(Cl)c(-c2nc(SCC(=O)NC(C)C)nc3[nH]cc(C#N)c32)cc1[O-] ZINC000043203810 563119573 /nfs/dbraw/zinc/11/95/73/563119573.db2.gz RQSYKXYOCHXDFB-UHFFFAOYSA-N -1 3 431.905 3.481 1 30 IGEFHM CC(C)CCN([C@@H](C(=O)N[O-])C1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073142186 563169048 /nfs/dbraw/zinc/16/90/48/563169048.db2.gz PSLXIIKDHBIITK-OAQYLSRUSA-N -1 3 434.558 3.177 1 30 IGEFHM COc1cc(Cl)c(-c2nc(SCC(=O)N3CCC3)nc3[nH]cc(C#N)c32)cc1[O-] ZINC000095580570 563187272 /nfs/dbraw/zinc/18/72/72/563187272.db2.gz DDQOEMYBPDHODL-UHFFFAOYSA-N -1 3 429.889 3.189 1 30 IGEFHM CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040919233 563112115 /nfs/dbraw/zinc/11/21/15/563112115.db2.gz BOFZSTDELACKER-LJQANCHMSA-N -1 3 435.885 3.060 1 30 IGEFHM CON=C(NCc1ccc(C(C)(C)C)cc1)NCc1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000013672942 563000134 /nfs/dbraw/zinc/00/01/34/563000134.db2.gz FKAUZBOALFPAAG-UHFFFAOYSA-N -1 3 436.553 3.292 1 30 IGEFHM CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)N[O-] ZINC000013801777 563007875 /nfs/dbraw/zinc/00/78/75/563007875.db2.gz PZPOCZWOYXDPDG-SFHVURJKSA-N -1 3 436.555 3.259 1 30 IGEFHM COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCC(=O)N[O-] ZINC000029124161 563074140 /nfs/dbraw/zinc/07/41/40/563074140.db2.gz GAYTZMWKLZIXTB-IBGZPJMESA-N -1 3 432.542 3.461 1 30 IGEFHM COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)N[O-])C(C)(C)C ZINC000058626680 563145885 /nfs/dbraw/zinc/14/58/85/563145885.db2.gz HNSGWMSGWTXUNT-HXUWFJFHSA-N -1 3 448.564 3.146 1 30 IGEFHM CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)cc1 ZINC000072110103 563163321 /nfs/dbraw/zinc/16/33/21/563163321.db2.gz NUTUARVYQWFZAA-UHFFFAOYSA-N -1 3 435.498 3.094 1 30 IGEFHM CS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N\[O-])nn2-c2ccccc2)cc1 ZINC000013560545 562994247 /nfs/dbraw/zinc/99/42/47/562994247.db2.gz YQAUCQFZFCYTSB-PYCFMQQDSA-N -1 3 444.469 3.110 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1)N[O-] ZINC000028898999 563068942 /nfs/dbraw/zinc/06/89/42/563068942.db2.gz UCYZKVPQADWDKK-FQEVSTJZSA-N -1 3 427.501 3.054 1 30 IGEFHM CN1c2ccc(NC(=O)CCCCCCC(=O)N[O-])cc2C(c2ccccc2)=NCC1=O ZINC000040413065 563101982 /nfs/dbraw/zinc/10/19/82/563101982.db2.gz MVMCKXDLSHQXGV-UHFFFAOYSA-N -1 3 436.512 3.285 1 30 IGEFHM CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000040919232 563112136 /nfs/dbraw/zinc/11/21/36/563112136.db2.gz BOFZSTDELACKER-IBGZPJMESA-N -1 3 435.885 3.060 1 30 IGEFHM CCn1cc(-c2n[n-]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 ZINC000072179919 563166615 /nfs/dbraw/zinc/16/66/15/563166615.db2.gz NQDBLZJPIKRTBA-UFFVCSGVSA-N -1 3 435.469 3.062 1 30 IGEFHM O=C(N[O-])[C@@H](CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026822238 563036914 /nfs/dbraw/zinc/03/69/14/563036914.db2.gz PRCRNUDMWULKSO-IBGZPJMESA-N -1 3 430.464 3.049 1 30 IGEFHM N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)[n-]1 ZINC000038218487 563097045 /nfs/dbraw/zinc/09/70/45/563097045.db2.gz WFLCXRISIXFCBZ-UHFFFAOYSA-N -1 3 432.528 3.156 1 30 IGEFHM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)n1 ZINC000038218487 563097047 /nfs/dbraw/zinc/09/70/47/563097047.db2.gz WFLCXRISIXFCBZ-UHFFFAOYSA-N -1 3 432.528 3.156 1 30 IGEFHM CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccc([N+](=O)[O-])cc2)c(=O)c2ccc(C)nc21 ZINC000072179920 563166640 /nfs/dbraw/zinc/16/66/40/563166640.db2.gz ZAQBDJKRHWSSQZ-UFFVCSGVSA-N -1 3 435.469 3.062 1 30 IGEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccnc1 ZINC000026971005 563038423 /nfs/dbraw/zinc/03/84/23/563038423.db2.gz YLXVWRCBKXEQFD-BDTNDASRSA-N -1 3 437.540 3.352 1 30 IGEFHM O=C(CCCCCCN(CC(=O)N[O-])CC(=O)Nc1ccccc1)Nc1ccccc1 ZINC000029133466 563075948 /nfs/dbraw/zinc/07/59/48/563075948.db2.gz ARMOPCSGFMWIFA-UHFFFAOYSA-N -1 3 426.517 3.022 1 30 IGEFHM CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCN(Cc3ccccc3)CC2)cc1 ZINC000013521017 562991213 /nfs/dbraw/zinc/99/12/13/562991213.db2.gz SRPXVKQVZQEPFT-UHFFFAOYSA-N -1 3 446.569 3.179 1 30 IGEFHM CCc1c(C)nc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)N[O-])cc1 ZINC000028821970 563065509 /nfs/dbraw/zinc/06/55/09/563065509.db2.gz GQIOUHRIPZEFMT-LADGPHEKSA-N -1 3 447.535 3.337 1 30 IGEFHM O=C(CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(C(F)(F)F)c2)CC1)N[O-] ZINC000028970111 563071122 /nfs/dbraw/zinc/07/11/22/563071122.db2.gz URSVZCYOMZVHJE-UHFFFAOYSA-N -1 3 440.443 3.297 1 30 IGEFHM O=C(N[O-])[C@H](CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1 ZINC000026822243 563036947 /nfs/dbraw/zinc/03/69/47/563036947.db2.gz PRCRNUDMWULKSO-LJQANCHMSA-N -1 3 430.464 3.049 1 30 IGEFHM Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)N[O-])CCOCC3)cc2)c2ccccc2n1 ZINC000028821957 563065562 /nfs/dbraw/zinc/06/55/62/563065562.db2.gz IBWSLBQVCNZYSS-UHFFFAOYSA-N -1 3 433.508 3.309 1 30 IGEFHM CN(Cc1ccccn1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1 ZINC000040935899 563112747 /nfs/dbraw/zinc/11/27/47/563112747.db2.gz OFLBRKJKSKQKCC-QGZVFWFLSA-N -1 3 429.521 3.467 1 30 IGEFHM COc1cc(Cl)c(-c2nc(SCC(=O)NCCF)nc3[nH]cc(C#N)c32)cc1[O-] ZINC000059111928 563146222 /nfs/dbraw/zinc/14/62/22/563146222.db2.gz JNORNRLOIPHMPA-UHFFFAOYSA-N -1 3 435.868 3.042 1 30 IGEFHM C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864144 563013562 /nfs/dbraw/zinc/01/35/62/563013562.db2.gz JXHAGXRDZALSLG-GFCCVEGCSA-N -1 3 436.946 3.470 1 30 IGEFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C#N)c1 ZINC000026664946 563035158 /nfs/dbraw/zinc/03/51/58/563035158.db2.gz DDDCIGGGHLIAGP-QGZVFWFLSA-N -1 3 440.308 3.371 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccccc1)N[O-] ZINC000028898995 563068949 /nfs/dbraw/zinc/06/89/49/563068949.db2.gz OMYCWMZHYWUJMH-NRFANRHFSA-N -1 3 448.523 3.106 1 30 IGEFHM CC(C)COC(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)Nc1cccc2cccnc21 ZINC000040762313 563106237 /nfs/dbraw/zinc/10/62/37/563106237.db2.gz XOXWIBCRIUZSSZ-SFHVURJKSA-N -1 3 430.505 3.380 1 30 IGEFHM COc1ccc([P@@](=O)(OCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000003817768 562938693 /nfs/dbraw/zinc/93/86/93/562938693.db2.gz DZWVTHAIOWIVNT-BJLXPSRBSA-N -1 3 444.346 3.025 1 30 IGEFHM COc1ccc(S(=O)(=O)N(CC(=O)N[O-])Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000013764095 563005525 /nfs/dbraw/zinc/00/55/25/563005525.db2.gz PZGRHNUIXLWAPW-UHFFFAOYSA-N -1 3 426.494 3.059 1 30 IGEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)N[O-])cc1 ZINC000013764120 563005528 /nfs/dbraw/zinc/00/55/28/563005528.db2.gz LJXAVTUOWRDMBX-QFIPXVFZSA-N -1 3 440.521 3.003 1 30 IGEFHM C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccccc1)C(=O)N[O-] ZINC000026643755 563034490 /nfs/dbraw/zinc/03/44/90/563034490.db2.gz UDYKJHQVNSKFHV-HSZRJFAPSA-N -1 3 440.521 3.307 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc2cccnc21)N[O-] ZINC000028898932 563068929 /nfs/dbraw/zinc/06/89/29/563068929.db2.gz SSUQSWVDYYVPHT-FQEVSTJZSA-N -1 3 434.496 3.428 1 30 IGEFHM O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)N[O-] ZINC000003821624 562938919 /nfs/dbraw/zinc/93/89/19/562938919.db2.gz QOPFTBAEAJQKSY-UHFFFAOYSA-N -1 3 425.890 3.351 1 30 in-vivo IGEFHM O=C(N[C@@H]1CCOC[C@@H]1C(=O)N[O-])c1ccc(Cc2cc(C3CC3)nc3ccccc23)cc1 ZINC000028821966 563065533 /nfs/dbraw/zinc/06/55/33/563065533.db2.gz JKAWMUJNISILHP-JTHBVZDNSA-N -1 3 445.519 3.343 1 30 IGEFHM N#Cc1ccc(-c2ccc(OC[C@@H](CN3C(=O)c4ccccc4C3=O)N([O-])C=O)cc2)cc1 ZINC000029330960 563078093 /nfs/dbraw/zinc/07/80/93/563078093.db2.gz MSWYFTOHLLVIHA-HXUWFJFHSA-N -1 3 441.443 3.116 1 30 IGEFHM O=C(COc1ccc2c(c1)CN1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]1C2)N[O-] ZINC000045357007 563132719 /nfs/dbraw/zinc/13/27/19/563132719.db2.gz DLLXCYBARVIMMA-QFIPXVFZSA-N -1 3 443.459 3.131 1 30 IGEFHM C[C@@H](c1ccc(NC(=O)/C=C/c2ccccc2)nc1)N1CCc2nc(C(=O)N[O-])sc2C1 ZINC000084757082 563179427 /nfs/dbraw/zinc/17/94/27/563179427.db2.gz WQKUDUNZTFANRI-VSGCLNPGSA-N -1 3 449.536 3.428 1 30 IGEFHM O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2cccc(-c3ccccc3)c2)CC1 ZINC000013587226 562995566 /nfs/dbraw/zinc/99/55/66/562995566.db2.gz RQUFKUQVFHVBJL-JOCHJYFZSA-N -1 3 441.553 3.047 1 30 IGEFHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)N[O-])cc1 ZINC000013764122 563005535 /nfs/dbraw/zinc/00/55/35/563005535.db2.gz LJXAVTUOWRDMBX-JOCHJYFZSA-N -1 3 440.521 3.003 1 30 IGEFHM O=C(CO/N=C1/C=C/CC/C=C/CCOC(=O)c2c(O)cc([O-])cc2C1)N1CCCCC1 ZINC000043121571 563118934 /nfs/dbraw/zinc/11/89/34/563118934.db2.gz NHVOTZLAUSUFLW-LUHBRQSQSA-N -1 3 442.512 3.479 1 30 in-vitro IGEFHM O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccc(O)cc3)nn2)c1)N[O-] ZINC000049067063 563137290 /nfs/dbraw/zinc/13/72/90/563137290.db2.gz MYIMBLLPXYHLHY-UHFFFAOYSA-N -1 3 437.500 3.484 1 30 IGEFHM CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\[O-] ZINC000071316223 563161965 /nfs/dbraw/zinc/16/19/65/563161965.db2.gz HOFGLVFPEGFCCX-YLDWGVLHSA-N -1 3 440.544 3.319 1 30 IGEFHM CCO[C@H]1C2=C(C(=O)C(=O)C([C@@H](C)COC(C)=O)=C2[O-])[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O ZINC000085508607 291355664 /nfs/dbraw/zinc/35/56/64/291355664.db2.gz LOWYEKXVYIFGTR-MZUGXTAPSA-N -1 3 434.529 3.058 1 30 biogenic,in-vitro IGEFHM CCO[C@H]1C2=C(C(=O)C([O-])=C([C@@H](C)COC(C)=O)C2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O ZINC000085508607 291355665 /nfs/dbraw/zinc/35/56/65/291355665.db2.gz LOWYEKXVYIFGTR-MZUGXTAPSA-N -1 3 434.529 3.058 1 30 biogenic,in-vitro IGEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccc[nH]1 ZINC000003821598 562938907 /nfs/dbraw/zinc/93/89/07/562938907.db2.gz JMYNELQJPYBCPZ-ZVDOUQERSA-N -1 3 425.529 3.285 1 30 IGEFHM Cc1cccc(-c2ccc(C[C@H](CC(=O)N[O-])C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 ZINC000013436306 562985957 /nfs/dbraw/zinc/98/59/57/562985957.db2.gz KFCGJOUPNCPHDL-NOOIUNMQSA-N -1 3 444.531 3.491 1 30 IGEFHM CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)N[O-])C(C)(C)C ZINC000013741993 563003425 /nfs/dbraw/zinc/00/34/25/563003425.db2.gz PJFWFMNFWQFLRK-WIYYLYMNSA-N -1 3 449.592 3.148 1 30 IGEFHM C[C@H](Nc1nc([N-]c2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ccc(F)cn1 ZINC000043200598 563119341 /nfs/dbraw/zinc/11/93/41/563119341.db2.gz ZIPDKFHUDBCNEM-LBPRGKRZSA-N -1 3 426.481 3.092 1 30 IGEFHM Cc1nc2cc(OCc3cc(C(=O)N[C@H](C(=O)N[O-])c4ccccc4)no3)ccc2s1 ZINC000045259508 563127653 /nfs/dbraw/zinc/12/76/53/563127653.db2.gz QTDJPJGJRUOBGQ-IBGZPJMESA-N -1 3 438.465 3.148 1 30 IGEFHM COc1ccc(S(=O)(=O)N(Cc2ccc3cc(C)ccc3c2)[C@H](C)C(=O)N[O-])cc1 ZINC000013440833 562986315 /nfs/dbraw/zinc/98/63/15/562986315.db2.gz FQQIPMTYAGEIAZ-MRXNPFEDSA-N -1 3 428.510 3.242 1 30 IGEFHM CCN1CCC(C(=O)N[O-])(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000013521084 562991367 /nfs/dbraw/zinc/99/13/67/562991367.db2.gz AUWOIDNULNLPBA-UHFFFAOYSA-N -1 3 438.933 3.266 1 30 IGEFHM CC1(C)SCCCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)[C@H]1C(=O)N[O-] ZINC000013801782 563007846 /nfs/dbraw/zinc/00/78/46/563007846.db2.gz VCUJZXCWHYPIIH-SFHVURJKSA-N -1 3 438.546 3.273 1 30 IGEFHM COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCCC(=O)N[O-] ZINC000029124012 563073997 /nfs/dbraw/zinc/07/39/97/563073997.db2.gz WPAAHPAVDCXGMG-IBGZPJMESA-N -1 3 430.501 3.383 1 30 IGEFHM COC(=O)c1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C)nc2c1 ZINC000029344715 563078650 /nfs/dbraw/zinc/07/86/50/563078650.db2.gz JCVSSJUXUIJGBT-QAPCUYQASA-N -1 3 432.521 3.111 1 30 IGEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1 ZINC000072110090 563163353 /nfs/dbraw/zinc/16/33/53/563163353.db2.gz VFDSDRZNXLFCFF-UHFFFAOYSA-N -1 3 445.415 3.326 1 30 IGEFHM N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(N2CC[NH+]=C2[O-])cc1 ZINC000095583865 563188415 /nfs/dbraw/zinc/18/84/15/563188415.db2.gz SSQIKMPOULUHRN-UHFFFAOYSA-N -1 3 441.494 3.137 1 30 IGEFHM O=C(N[O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000013778406 563006044 /nfs/dbraw/zinc/00/60/44/563006044.db2.gz QFYHJFQVDPPYCL-JOCHJYFZSA-N -1 3 435.505 3.230 1 30 IGEFHM Cc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 ZINC000028703398 563061672 /nfs/dbraw/zinc/06/16/72/563061672.db2.gz QPJQOVYTSKQVSZ-LSDHHAIUSA-N -1 3 426.492 3.200 1 30 IGEFHM O=C(CCCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccccc1)N[O-] ZINC000028898922 563068931 /nfs/dbraw/zinc/06/89/31/563068931.db2.gz GIJJTHCRRBPSST-FQEVSTJZSA-N -1 3 434.496 3.428 1 30 IGEFHM CCCC[C@H](CC(=O)N[O-])C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003818043 562938708 /nfs/dbraw/zinc/93/87/08/562938708.db2.gz WUEARQASTPQUBQ-AEFFLSMTSA-N -1 3 444.557 3.442 1 30 IGEFHM Cc1ccccc1-c1ccc(C[C@H](CC(=O)N[O-])C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 ZINC000013436289 562985988 /nfs/dbraw/zinc/98/59/88/562985988.db2.gz BDVACXGBIHLFIX-QQSVUBKYSA-N -1 3 444.531 3.491 1 30 IGEFHM O=C(N[O-])[C@H]1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1 ZINC000013588266 562995868 /nfs/dbraw/zinc/99/58/68/562995868.db2.gz YVCCTHCWKOIESX-JOCHJYFZSA-N -1 3 438.505 3.059 1 30 IGEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cc[nH]c1 ZINC000026973850 563038428 /nfs/dbraw/zinc/03/84/28/563038428.db2.gz LXWSFODDORIHFJ-HBMCJLEFSA-N -1 3 425.529 3.285 1 30 IGEFHM CCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1=O ZINC000038143366 563096257 /nfs/dbraw/zinc/09/62/57/563096257.db2.gz NVCFHGAHJCTWCW-HBMCJLEFSA-N -1 3 431.577 3.268 1 30 IGEFHM O=S(=O)(N=C([O-])N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)c1ccccc1 ZINC000043014045 563116756 /nfs/dbraw/zinc/11/67/56/563116756.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N -1 3 427.501 3.446 1 30 IGEFHM O=C(N=S(=O)([O-])c1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043014045 563116757 /nfs/dbraw/zinc/11/67/57/563116757.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N -1 3 427.501 3.446 1 30 IGEFHM O=C([N-]S(=O)(=O)c1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043014045 563116758 /nfs/dbraw/zinc/11/67/58/563116758.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N -1 3 427.501 3.446 1 30 IGEFHM N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[n-]3)cc2)Cc2ccccc2F)cc1 ZINC000049047137 563136649 /nfs/dbraw/zinc/13/66/49/563136649.db2.gz MQOFNEZESUYYEN-UHFFFAOYSA-N -1 3 448.483 3.269 1 30 IGEFHM N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[n-]n3)cc2)Cc2ccccc2F)cc1 ZINC000049047137 563136650 /nfs/dbraw/zinc/13/66/50/563136650.db2.gz MQOFNEZESUYYEN-UHFFFAOYSA-N -1 3 448.483 3.269 1 30 IGEFHM O=C(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)N[O-] ZINC000013436332 562985970 /nfs/dbraw/zinc/98/59/70/562985970.db2.gz KLPLOGXKUWGLSE-XRODADMRSA-N -1 3 448.494 3.321 1 30 IGEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000013558483 562993603 /nfs/dbraw/zinc/99/36/03/562993603.db2.gz ABTPKZSVAHUDFA-YADHBBJMSA-N -1 3 445.604 3.358 1 30 IGEFHM COc1cc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc(OC)c1OC ZINC000029038268 563071702 /nfs/dbraw/zinc/07/17/02/563071702.db2.gz GIMNBOSMWMPIMA-RYWLNDRFSA-N -1 3 443.481 3.026 1 30 IGEFHM CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)N[O-])OC(C)C)cc2)cc1 ZINC000043078371 563118369 /nfs/dbraw/zinc/11/83/69/563118369.db2.gz HZTQDRLCDGHQSA-UHFFFAOYSA-N -1 3 436.530 3.369 1 30 IGEFHM Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCOCC3)cc2)c2ccccc2n1 ZINC000003817205 562938646 /nfs/dbraw/zinc/93/86/46/562938646.db2.gz NUVSGXIVCJBRBF-UHFFFAOYSA-N -1 3 449.507 3.297 1 30 IGEFHM Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000003817994 562938731 /nfs/dbraw/zinc/93/87/31/562938731.db2.gz RJSKOAOWDAMMHR-GMAHTHKFSA-N -1 3 448.523 3.277 1 30 in-vivo IGEFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C#N)c1 ZINC000026664950 563035189 /nfs/dbraw/zinc/03/51/89/563035189.db2.gz DDDCIGGGHLIAGP-KRWDZBQOSA-N -1 3 440.308 3.371 1 30 IGEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)Nc1ccncc1 ZINC000027649784 563045182 /nfs/dbraw/zinc/04/51/82/563045182.db2.gz ITYFHVLIAPNWSK-WIYYLYMNSA-N -1 3 440.544 3.086 1 30 IGEFHM C=CCc1c([O-])ccc2nc3c(c(CC)c21)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000028522839 563056123 /nfs/dbraw/zinc/05/61/23/563056123.db2.gz GWGTZDOPYOSSLR-VWLOTQADSA-N -1 3 432.476 3.076 1 30 IGEFHM O=C(NCCCC/N=C/c1cc(I)ccc1O)c1ccccc1[O-] ZINC000045394372 563134279 /nfs/dbraw/zinc/13/42/79/563134279.db2.gz CYGLCZSRHBXMML-UDWIEESQSA-N -1 3 438.265 3.332 1 30 IGEFHM CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C ZINC000003780027 562937713 /nfs/dbraw/zinc/93/77/13/562937713.db2.gz OFIZOTOQCJTVRO-UTKZUKDTSA-N -1 3 444.576 3.059 1 30 IGEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1 ZINC000024177188 563027298 /nfs/dbraw/zinc/02/72/98/563027298.db2.gz FOSWRYKPHVPIDJ-UHFFFAOYSA-N -1 3 445.415 3.326 1 30 in-vivo IGEFHM O=C(N[C@@H]1CCC[C@@H]1C(=O)N[O-])c1ccc(Cn2c3ccccc3nc2C(F)(F)F)o1 ZINC000072122742 563163963 /nfs/dbraw/zinc/16/39/63/563163963.db2.gz XSLVJJCLIIHKSA-QWHCGFSZSA-N -1 3 436.390 3.100 1 30 IGEFHM O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)N[O-] ZINC000013436285 562985962 /nfs/dbraw/zinc/98/59/62/562985962.db2.gz WHHWDHNQTWOJFL-PFATUAPWSA-N -1 3 430.504 3.182 1 30 IGEFHM C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864132 563013541 /nfs/dbraw/zinc/01/35/41/563013541.db2.gz JXHAGXRDZALSLG-LBPRGKRZSA-N -1 3 436.946 3.470 1 30 IGEFHM O=C(N[O-])[C@@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000049942524 563140744 /nfs/dbraw/zinc/14/07/44/563140744.db2.gz KKFNCVBXPPZPPI-XMMPIXPASA-N -1 3 443.547 3.285 1 30 IGEFHM Cc1cc(COc2ccc(NC(=O)[C@H]3[C@H](C(=O)N[O-])CCCN3C)cc2)c2ccccc2n1 ZINC000000595346 562918397 /nfs/dbraw/zinc/91/83/97/562918397.db2.gz RJSKOAOWDAMMHR-FYYLOGMGSA-N -1 3 448.523 3.277 1 30 in-vivo IGEFHM COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)N[O-] ZINC000029124283 563074121 /nfs/dbraw/zinc/07/41/21/563074121.db2.gz BKOVMQQMYVHKLB-SFHVURJKSA-N -1 3 432.542 3.461 1 30 IGEFHM Cc1cc(COc2cccc([C@@]3(C(=O)NC(C)C)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029135081 563076149 /nfs/dbraw/zinc/07/61/49/563076149.db2.gz CWUUNJTYLPBTOO-OFVILXPXSA-N -1 3 433.508 3.410 1 30 IGEFHM N#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2ccccc2[O-])c(=O)n1-c1ccccc1 ZINC000073200435 563170335 /nfs/dbraw/zinc/17/03/35/563170335.db2.gz LGGQQQREMUBHKF-PRLKRHOPSA-N -1 3 439.496 3.396 1 30 IGEFHM O=C(N[O-])[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1 ZINC000013587225 562995559 /nfs/dbraw/zinc/99/55/59/562995559.db2.gz QNHZYZAVJOPWIC-JOCHJYFZSA-N -1 3 441.553 3.047 1 30 IGEFHM O=C(N[O-])[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1 ZINC000013588267 562995931 /nfs/dbraw/zinc/99/59/31/562995931.db2.gz YVCCTHCWKOIESX-QFIPXVFZSA-N -1 3 438.505 3.059 1 30 IGEFHM N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(CO)CO)CC3)cc2C2=CCCCC2)[n-]1 ZINC000095578374 563186615 /nfs/dbraw/zinc/18/66/15/563186615.db2.gz IIYSPOQOLUOWON-UHFFFAOYSA-N -1 3 449.555 3.024 1 30 IGEFHM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCCC(=O)N[O-])nn1 ZINC000096927913 563198252 /nfs/dbraw/zinc/19/82/52/563198252.db2.gz FCAUHGBKWVFDBE-PJPYIVHJSA-N -1 3 440.544 3.013 1 30 IGEFHM CC(C)(C)c1ccc(CN=C(NC#N)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000013672940 563000093 /nfs/dbraw/zinc/00/00/93/563000093.db2.gz MHAGEKXFJBXESS-UHFFFAOYSA-N -1 3 431.537 3.211 1 30 IGEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000035271728 563089760 /nfs/dbraw/zinc/08/97/60/563089760.db2.gz HWVGNZGKBLYXCA-DEOSSOPVSA-N -1 3 445.519 3.492 1 30 IGEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000035271734 563089694 /nfs/dbraw/zinc/08/96/94/563089694.db2.gz HWVGNZGKBLYXCA-XMMPIXPASA-N -1 3 445.519 3.492 1 30 IGEFHM COc1cc(Cl)c(-c2nc(SCC(=O)NC3CC3)nc3[nH]cc(C#N)c32)cc1[O-] ZINC000059111780 563146227 /nfs/dbraw/zinc/14/62/27/563146227.db2.gz RYEVMHJPGKRTNZ-UHFFFAOYSA-N -1 3 429.889 3.235 1 30 IGEFHM