smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCCNCCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000013681672 561724608 /nfs/dbraw/zinc/72/46/08/561724608.db2.gz MBXMHGVCPBNRNB-UHFFFAOYSA-N 0 3 523.677 2.325 1 30 KEEFHN CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)C(=O)[C@H](N)C(=O)NO ZINC000022445469 561759124 /nfs/dbraw/zinc/75/91/24/561759124.db2.gz BTXSMOJVKBJLAW-XMMPIXPASA-N 0 3 534.105 2.015 1 30 KEEFHN CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)C(=O)[C@@H](N)C(=O)NO ZINC000022782439 561759469 /nfs/dbraw/zinc/75/94/69/561759469.db2.gz BTXSMOJVKBJLAW-DEOSSOPVSA-N 0 3 534.105 2.015 1 30 KEEFHN N#CNC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026665826 561811146 /nfs/dbraw/zinc/81/11/46/561811146.db2.gz UADYBTCIZNQDKB-KFDULEKRSA-N 0 3 510.598 2.458 1 30 KEEFHN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCN1CCCCC1)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026671078 561812424 /nfs/dbraw/zinc/81/24/24/561812424.db2.gz BRFUPHYZTPTAMP-FCTGTBMNSA-N 0 3 522.683 2.169 1 30 KEEFHN C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)N[O-])c1ccccc1 ZINC000027894400 561890060 /nfs/dbraw/zinc/89/00/60/561890060.db2.gz QVZSRIQXJCGDLT-PSAQOYSPSA-N 0 3 512.651 2.373 1 30 KEEFHN CC[C@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H]([N-]C(=O)[n+]1ccncc1)C(C)C)C(C)C ZINC000028364655 561917357 /nfs/dbraw/zinc/91/73/57/561917357.db2.gz LWIBJZNLJHNRET-ZNOUKXQUSA-O 0 3 659.764 2.166 1 30 KEEFHN CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H]([N-]C(=O)[n+]1ccncc1)C(C)C)C(C)C ZINC000028364662 561917268 /nfs/dbraw/zinc/91/72/68/561917268.db2.gz LWIBJZNLJHNRET-RULDIGERSA-O 0 3 659.764 2.166 1 30 KEEFHN CC[C@H](C=O)NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H]([N-]C(=O)[n+]1ccncc1)C(C)C)C(C)C ZINC000028364669 561917260 /nfs/dbraw/zinc/91/72/60/561917260.db2.gz LWIBJZNLJHNRET-MZBLVXSRSA-O 0 3 659.764 2.166 1 30 KEEFHN CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@@H]([N-]C(=O)[n+]1ccncc1)C(C)C)C(C)C ZINC000028364676 561917255 /nfs/dbraw/zinc/91/72/55/561917255.db2.gz LWIBJZNLJHNRET-IIZANFQQSA-O 0 3 659.764 2.166 1 30 KEEFHN CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2[n-]1 ZINC000028765132 561959404 /nfs/dbraw/zinc/95/94/04/561959404.db2.gz KVXVTDMKMAHAKT-NXCFDTQHSA-N 0 3 616.767 2.439 1 30 KEEFHN C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC ZINC000028772031 561961586 /nfs/dbraw/zinc/96/15/86/561961586.db2.gz ZAUCFWTWRBZAIR-JSRHHAARSA-N 0 3 710.889 2.220 1 30 KEEFHN COC[C@H]1OC(=O)C(CN(CCCN(C)C)CCCN(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134135 562003935 /nfs/dbraw/zinc/00/39/35/562003935.db2.gz MJGFRIGAWUDYJU-IHIZDZNISA-N 0 3 617.784 2.458 1 30 KEEFHN N#Cc1ccc(C=CC(=O)Nc2n[n-]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1 ZINC000029216346 562006485 /nfs/dbraw/zinc/00/64/85/562006485.db2.gz YFBAKGZIGSFAHY-QCFXJULJSA-N 0 3 738.854 2.007 1 30 KEEFHN CC(=Cc1ccccc1)C(=O)Nc1n[n-]c(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)n1 ZINC000029218972 562006934 /nfs/dbraw/zinc/00/69/34/562006934.db2.gz NVAIYMVSMZKECH-SAYPORNDSA-N 0 3 727.871 2.316 1 30 KEEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2ccccc2)n[n-]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029219042 562006992 /nfs/dbraw/zinc/00/69/92/562006992.db2.gz YAUKIYSZEKDQNW-URFKUNIZSA-N 0 3 713.844 2.136 1 30 KEEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2ccc(F)cc2)n[n-]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029219222 562006967 /nfs/dbraw/zinc/00/69/67/562006967.db2.gz PNHFLSSJSUEMCY-NIDMRMLBSA-N 0 3 731.834 2.275 1 30 KEEFHN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CCN1CCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029484946 562028142 /nfs/dbraw/zinc/02/81/42/562028142.db2.gz SRAZWOHFMGZRFN-ATPGOKIXSA-N 0 3 507.668 2.376 1 30 KEEFHN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CCN1CCCCC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029549869 562030808 /nfs/dbraw/zinc/03/08/08/562030808.db2.gz MUVWJVWBHINCRS-ATPGOKIXSA-N 0 3 507.668 2.376 1 30 KEEFHN CCCCCCCC(=O)OC[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000036349068 562057815 /nfs/dbraw/zinc/05/78/15/562057815.db2.gz VZQIFSVHODDZIN-QFIPXVFZSA-N 0 3 564.749 2.452 1 30 KEEFHN CCCCCCCC(=O)OC[C@@H](NC(=O)C(C)(C)N)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000036349072 562057847 /nfs/dbraw/zinc/05/78/47/562057847.db2.gz VZQIFSVHODDZIN-JOCHJYFZSA-N 0 3 564.749 2.452 1 30 KEEFHN N#CNC(=NCCCCCCCCN=C(NC#N)NCCSCc1csc(NC(=N)N)n1)NCCCSc1csc(NC(=N)N)n1 ZINC000049605281 562665634 /nfs/dbraw/zinc/66/56/34/562665634.db2.gz RBTQTPGWYRXNLO-UHFFFAOYSA-N 0 3 707.002 2.198 1 30 KEEFHN COC[C@H]1OC(=O)C(CN(C)CCCN(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000049745527 562673892 /nfs/dbraw/zinc/67/38/92/562673892.db2.gz YDFKITVDFUHUQY-PJBFNBMSSA-N 0 3 546.661 2.136 1 30 KEEFHN C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 ZINC000049888864 562691536 /nfs/dbraw/zinc/69/15/36/562691536.db2.gz GTJQZFKMVAAENN-VRIACTIJSA-N 0 3 627.816 2.479 1 30 KEEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O ZINC000049918318 562694687 /nfs/dbraw/zinc/69/46/87/562694687.db2.gz QLZXDQMITOAIAU-KCHLEUMXSA-N 0 3 622.771 2.337 1 30 KEEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000049918318 562694686 /nfs/dbraw/zinc/69/46/86/562694686.db2.gz QLZXDQMITOAIAU-KCHLEUMXSA-N 0 3 622.771 2.337 1 30 KEEFHN NCc1cn(CCC=C([O-])NC(=[NH2+])NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1 ZINC000058581753 562699848 /nfs/dbraw/zinc/69/98/48/562699848.db2.gz VATHOEWSWNWXKL-GDLZYMKVSA-N 0 3 639.761 2.067 1 30 KEEFHN CC[C@H](C)[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000072120586 562724118 /nfs/dbraw/zinc/72/41/18/562724118.db2.gz GMQMSPKSMHJNIT-OOXLZHEQSA-N 0 3 595.697 2.002 1 30 KEEFHN N#Cc1ccc(C[C@@H]([N-]S(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000072178028 562731971 /nfs/dbraw/zinc/73/19/71/562731971.db2.gz UKHADIJBUYJNGB-SXOMAYOGSA-N 0 3 572.691 2.180 1 30 KEEFHN CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1 ZINC000073220483 562736237 /nfs/dbraw/zinc/73/62/37/562736237.db2.gz WHUKRVZMYYJSJL-NDEPHWFRSA-N 0 3 523.655 2.441 1 30 KEEFHN Nc1nc(N)nc(NCCCOC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1 ZINC000082152730 562740128 /nfs/dbraw/zinc/74/01/28/562740128.db2.gz JUBXAAPXSNLPJO-UHFFFAOYSA-N 0 3 603.661 2.088 1 30 KEEFHN NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc3nc4ccccc4c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)c3c2)cc1 ZINC000082170678 562741482 /nfs/dbraw/zinc/74/14/82/562741482.db2.gz MJRGSCANZGBDIF-UHFFFAOYSA-N 0 3 631.700 2.308 1 30 KEEFHN CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCNC(N)=[NH2+])c(Cc3cccc(CO)c3C=O)c([O-])c1C2=O ZINC000085593258 291735124 /nfs/dbraw/zinc/73/51/24/291735124.db2.gz JHCQGJNIZHTSEW-WJOCSDNGSA-N 0 3 809.825 2.155 1 30 biogenic,in-vitro KEEFHN CC(=O)Oc1ccc2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCNC(N)=[NH2+])c(C)c([O-])c1C2=O ZINC000085593424 565149494 /nfs/dbraw/zinc/14/94/94/565149494.db2.gz GRDYXZLXXHPNOL-ITAVFTQWSA-N 0 3 645.665 2.076 1 30 biogenic,in-vitro KEEFHN C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1Cc1cccc(C(N)N)c1 ZINC000085594083 560064833 /nfs/dbraw/zinc/06/48/33/560064833.db2.gz QVAPEEYVSUJXEJ-SGQNLQFHSA-N 0 3 537.613 2.338 1 30 biogenic,in-vitro KEEFHN C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1Cc1cccc(C(N)N)c1 ZINC000085594083 560064832 /nfs/dbraw/zinc/06/48/32/560064832.db2.gz QVAPEEYVSUJXEJ-SGQNLQFHSA-N 0 3 537.613 2.338 1 30 biogenic,in-vitro KEEFHN C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1Cc1cccc(C(N)N)c1 ZINC000085594085 560064847 /nfs/dbraw/zinc/06/48/47/560064847.db2.gz QVAPEEYVSUJXEJ-VDWGHMIBSA-N 0 3 537.613 2.338 1 30 biogenic,in-vitro KEEFHN C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1Cc1cccc(C(N)N)c1 ZINC000085594085 560064846 /nfs/dbraw/zinc/06/48/46/560064846.db2.gz QVAPEEYVSUJXEJ-VDWGHMIBSA-N 0 3 537.613 2.338 1 30 biogenic,in-vitro KEEFHN CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095555069 562761446 /nfs/dbraw/zinc/76/14/46/562761446.db2.gz IVFCAGVWLQHJFV-LJQANCHMSA-N 0 3 675.742 2.161 1 30 KEEFHN CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](COS(C)(=O)=O)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1 ZINC000095555070 562761473 /nfs/dbraw/zinc/76/14/73/562761473.db2.gz IVFCAGVWLQHJFV-IBGZPJMESA-N 0 3 675.742 2.161 1 30 KEEFHN Cc1nc(N)sc1CCCNC(=[NH2+])[N-]C(=O)CCCCCCC(=O)N=C(N)NCCCc1sc(N)nc1C ZINC000095555676 562761594 /nfs/dbraw/zinc/76/15/94/562761594.db2.gz SFWHKNCKBDIXLZ-UHFFFAOYSA-N 0 3 564.786 2.358 1 30 KEEFHN CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1 ZINC000095559778 562762841 /nfs/dbraw/zinc/76/28/41/562762841.db2.gz MBMAQWYADJFPMU-QGZVFWFLSA-N 0 3 559.044 2.091 1 30 KEEFHN C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccco1 ZINC000095589979 562775128 /nfs/dbraw/zinc/77/51/28/562775128.db2.gz RIAOSVMITNWHAH-XDERILFOSA-N 0 3 640.741 2.428 1 30 KEEFHN C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1 ZINC000095590117 562775173 /nfs/dbraw/zinc/77/51/73/562775173.db2.gz AGAQXKAFDAOXKW-GLWIQRGKSA-N 0 3 622.726 2.218 1 30 KEEFHN C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1 ZINC000095591457 562775643 /nfs/dbraw/zinc/77/56/43/562775643.db2.gz AGAQXKAFDAOXKW-FSYRHIKOSA-N 0 3 622.726 2.218 1 30 KEEFHN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095600321 562778799 /nfs/dbraw/zinc/77/87/99/562778799.db2.gz OJORFHMACFRWQB-NOMHHCBYSA-N 0 3 543.686 2.229 1 30 KEEFHN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O ZINC000095604610 562781110 /nfs/dbraw/zinc/78/11/10/562781110.db2.gz OJORFHMACFRWQB-PBDKAQRYSA-N 0 3 543.686 2.229 1 30 KEEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n[n-]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095608797 562783731 /nfs/dbraw/zinc/78/37/31/562783731.db2.gz JKJQIKBJVOJXEW-FIVJMQNTSA-N 0 3 758.841 2.044 1 30 KEEFHN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5cc[nH+]cc5)CC4)ccc3OC)NC(=O)[N-]C1=O)C2 ZINC000096173674 562791519 /nfs/dbraw/zinc/79/15/19/562791519.db2.gz CYDOZHIVEFAYQX-SSEXGKCCSA-N 0 3 567.606 2.246 1 30 KEEFHN CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1 ZINC000096173759 562791523 /nfs/dbraw/zinc/79/15/23/562791523.db2.gz CQYNQICIXCKTTL-JGCGQSQUSA-N 0 3 580.645 2.190 1 30 KEEFHN CN(C)CCNc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1 ZINC000096176127 562792073 /nfs/dbraw/zinc/79/20/73/562792073.db2.gz UXEQNNFAEAJGCK-UHFFFAOYSA-N 0 3 517.540 2.268 1 30 KEEFHN CN1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)C1 ZINC000096176131 562792068 /nfs/dbraw/zinc/79/20/68/562792068.db2.gz BTTZMTXDGNOSAF-FQEVSTJZSA-N 0 3 529.551 2.411 1 30 KEEFHN CN(C)C[C@H](O)COc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176210 562792218 /nfs/dbraw/zinc/79/22/18/562792218.db2.gz ODOOPFQPFZRZLH-NRFANRHFSA-N 0 3 547.562 2.201 1 30 KEEFHN CN(C)CCNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176267 562792283 /nfs/dbraw/zinc/79/22/83/562792283.db2.gz LSRIRCRWNFXIHX-UHFFFAOYSA-N 0 3 517.540 2.268 1 30 KEEFHN O=C(NCC#Cc1ccc2ncnc(NC3CCN(CCO)CC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176281 562792291 /nfs/dbraw/zinc/79/22/91/562792291.db2.gz WCNLDXWWUZAGEU-UHFFFAOYSA-N 0 3 573.604 2.163 1 30 KEEFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C ZINC000096285521 562795784 /nfs/dbraw/zinc/79/57/84/562795784.db2.gz UMTKRFKKIISTSA-LPBFERMMSA-N 0 3 627.727 2.303 1 30 KEEFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc32)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C ZINC000096285529 562795788 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