smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c[nH+]cc1[C@](N)(c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1)c1ccc(C#N)cc1 ZINC000003820265 562938812 /nfs/dbraw/zinc/93/88/12/562938812.db2.gz BCNAPHWOUDETDR-MHZLTWQESA-N 1 2 447.473 4.966 1 30 IJEFLO C=CCN1C[C@H](C)[N@H+]([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C ZINC000027716735 563045744 /nfs/dbraw/zinc/04/57/44/563045744.db2.gz ZAQXRMIJMOHAKE-SWYRRKHMSA-N 1 2 435.612 4.544 1 30 IJEFLO C=CCN1C[C@H](C)[N@@H+]([C@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)CC)c2)C[C@H]1C ZINC000027716735 563045745 /nfs/dbraw/zinc/04/57/45/563045745.db2.gz ZAQXRMIJMOHAKE-SWYRRKHMSA-N 1 2 435.612 4.544 1 30 IJEFLO COc1cccc(-c2cc(C#N)ccc2CC[C@](O)(c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013488782 562989798 /nfs/dbraw/zinc/98/97/98/562989798.db2.gz MRIIEPZJIMUDLC-MUUNZHRXSA-N 1 2 448.526 4.708 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1 ZINC000028347458 563053158 /nfs/dbraw/zinc/05/31/58/563053158.db2.gz GZLGCYSBOHBCCK-MHZLTWQESA-N 1 2 434.499 4.629 1 30 IJEFLO CO/N=C(\C)c1ccc(-n2cc[nH+]c2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1 ZINC000096937911 563199639 /nfs/dbraw/zinc/19/96/39/563199639.db2.gz ZRBUGCYDIVWFQV-JFLMPSFJSA-N 1 2 431.521 4.927 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)nc1 ZINC000013489586 562989959 /nfs/dbraw/zinc/98/99/59/562989959.db2.gz NMODPAHHKRMSIL-VWLOTQADSA-N 1 2 441.441 4.810 1 30 IJEFLO CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]c[nH+]3)c2-c2ccc(Cl)cc2)cc1 ZINC000028646484 563060819 /nfs/dbraw/zinc/06/08/19/563060819.db2.gz HCSPMMMGFIPPMD-UHFFFAOYSA-N 1 2 442.954 4.641 1 30 IJEFLO CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH+]c[nH]3)c2-c2ccc(Cl)cc2)cc1 ZINC000028646484 563060821 /nfs/dbraw/zinc/06/08/21/563060821.db2.gz HCSPMMMGFIPPMD-UHFFFAOYSA-N 1 2 442.954 4.641 1 30 IJEFLO C=CC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1 ZINC000028760756 563063635 /nfs/dbraw/zinc/06/36/35/563063635.db2.gz JWXIJYKFLUFGMX-MHZLTWQESA-N 1 2 431.624 4.842 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](Cc1cccnc1)C2 ZINC000036480009 563095576 /nfs/dbraw/zinc/09/55/76/563095576.db2.gz YZXHMXKDZSVFQN-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](Cc1cccnc1)C2 ZINC000036480009 563095578 /nfs/dbraw/zinc/09/55/78/563095578.db2.gz YZXHMXKDZSVFQN-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO Cc1cccc(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)[nH+]1 ZINC000058534464 563144027 /nfs/dbraw/zinc/14/40/27/563144027.db2.gz SPMZWMCHCAPLPO-UHFFFAOYSA-N 1 2 437.425 4.851 1 30 IJEFLO CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12C[NH+]=C(Nc1ccc(C)cc1)S2 ZINC000096938411 563199814 /nfs/dbraw/zinc/19/98/14/563199814.db2.gz AXKDWQOBQCHKKI-CVDCTZTESA-N 1 2 425.554 4.942 1 30 IJEFLO N#CN=C(Nc1cccc(Cl)c1)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025980659 563027961 /nfs/dbraw/zinc/02/79/61/563027961.db2.gz JWCDMFSLLGMXNN-GOSISDBHSA-N 1 2 433.730 4.933 1 30 IJEFLO Cc1noc([C@H]2CC=CC[C@@H]2c2ccc(CNc3[nH+]ccc(C)c3NC(=O)CC#N)cc2)n1 ZINC000028356881 563053377 /nfs/dbraw/zinc/05/33/77/563053377.db2.gz TVUZVAJBVCKDJL-RTWAWAEBSA-N 1 2 442.523 4.763 1 30 IJEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc3c2OCO3)cc1 ZINC000028389365 563054248 /nfs/dbraw/zinc/05/42/48/563054248.db2.gz KUKOQVKXENRBFD-UHFFFAOYSA-N 1 2 448.482 4.787 1 30 IJEFLO C=CC[N@H+]1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040950252 563113818 /nfs/dbraw/zinc/11/38/18/563113818.db2.gz COVGTYFDBSEGMI-NBGIEHNGSA-N 1 2 429.564 4.530 1 30 IJEFLO C=CC[N@@H+]1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040950252 563113820 /nfs/dbraw/zinc/11/38/20/563113820.db2.gz COVGTYFDBSEGMI-NBGIEHNGSA-N 1 2 429.564 4.530 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 ZINC000011686973 562979078 /nfs/dbraw/zinc/97/90/78/562979078.db2.gz QPSAUOPJRGVDPC-AREMUKBSSA-N 1 2 447.498 4.722 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1 ZINC000013559170 562993781 /nfs/dbraw/zinc/99/37/81/562993781.db2.gz CJOWDGQKVQMHOD-HHHXNRCGSA-N 1 2 448.482 4.865 1 30 IJEFLO N#Cc1cncc(-c2cccc(OCC[NH+]3CCOCC3)c2)c1Nc1ccc2cc[nH]c2c1 ZINC000040877131 563109492 /nfs/dbraw/zinc/10/94/92/563109492.db2.gz QGMUCFXYMTZMAK-UHFFFAOYSA-N 1 2 439.519 4.556 1 30 IJEFLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCc3c[nH+]c[nH]3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000013677612 563000686 /nfs/dbraw/zinc/00/06/86/563000686.db2.gz KBKXYGUBPZCSRK-NRFANRHFSA-N 1 2 435.911 4.583 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1 ZINC000003819449 562938672 /nfs/dbraw/zinc/93/86/72/562938672.db2.gz BBVMIKDYONNPSU-MUUNZHRXSA-N 1 2 428.495 4.869 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1 ZINC000028347982 563053128 /nfs/dbraw/zinc/05/31/28/563053128.db2.gz NSEVAJAIYPKQON-MHZLTWQESA-N 1 2 432.483 4.949 1 30 IJEFLO N#Cc1cncc(-c2cccc(OCC[NH+]3CCOCC3)c2)c1Nc1ccc2[nH]ccc2c1 ZINC000040874516 563109362 /nfs/dbraw/zinc/10/93/62/563109362.db2.gz PNCPCHTVYFDRTP-UHFFFAOYSA-N 1 2 439.519 4.556 1 30 IJEFLO CC[C@]1(c2cccc(Oc3cc(Cn4cc[nH+]c4)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523414 562991420 /nfs/dbraw/zinc/99/14/20/562991420.db2.gz KMNYYAJYASNHCC-AREMUKBSSA-N 1 2 428.536 4.885 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1 ZINC000013559226 562993814 /nfs/dbraw/zinc/99/38/14/562993814.db2.gz XXEJXGJRAHZBLT-AREMUKBSSA-N 1 2 447.498 4.722 1 30 IJEFLO COc1ccc(OCC[NH+]2CCN(CCC[C@](C#N)(c3ccccc3)C(C)C)CC2)cc1 ZINC000022927331 563026020 /nfs/dbraw/zinc/02/60/20/563026020.db2.gz RSOOGBMIZJEJRB-HHHXNRCGSA-N 1 2 435.612 4.589 1 30 IJEFLO Cn1c[nH+]cc1[C@@](N)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000011687390 562979032 /nfs/dbraw/zinc/97/90/32/562979032.db2.gz XFLDZCZKAVQGOE-AREMUKBSSA-N 1 2 449.470 4.864 1 30 IJEFLO CC[C@@]1(c2cccc(Oc3cc(Cn4cc[nH+]c4)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523410 562991438 /nfs/dbraw/zinc/99/14/38/562991438.db2.gz KMNYYAJYASNHCC-SANMLTNESA-N 1 2 428.536 4.885 1 30 IJEFLO N#Cc1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccccc3)cc2)cc1 ZINC000013686000 563001181 /nfs/dbraw/zinc/00/11/81/563001181.db2.gz GVRGGYIFRFDABU-UHFFFAOYSA-N 1 2 436.519 4.509 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C(=O)Nc1ccccc1)c1ccc(C#N)cc1 ZINC000003819689 562938690 /nfs/dbraw/zinc/93/86/90/562938690.db2.gz QPSAUOPJRGVDPC-SANMLTNESA-N 1 2 447.498 4.722 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013489618 562989952 /nfs/dbraw/zinc/98/99/52/562989952.db2.gz PNGSJEMFIGGIGE-VWLOTQADSA-N 1 2 441.441 4.810 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028376793 563053938 /nfs/dbraw/zinc/05/39/38/563053938.db2.gz OWIMVCPAUUXHEZ-VWLOTQADSA-N 1 2 444.922 4.617 1 30 IJEFLO CCOc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)nc2)c1 ZINC000028385315 563054183 /nfs/dbraw/zinc/05/41/83/563054183.db2.gz KHSJUCKXCHDAKT-UHFFFAOYSA-N 1 2 449.514 4.852 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)nc1 ZINC000013489587 562989955 /nfs/dbraw/zinc/98/99/55/562989955.db2.gz NMODPAHHKRMSIL-RUZDIDTESA-N 1 2 441.441 4.810 1 30 IJEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1 ZINC000028370928 563053765 /nfs/dbraw/zinc/05/37/65/563053765.db2.gz RRLPKUJYAGTYEF-UHFFFAOYSA-N 1 2 448.482 4.787 1 30 IJEFLO C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1 ZINC000062241930 563152190 /nfs/dbraw/zinc/15/21/90/563152190.db2.gz WXYKZRGWZIBZOK-UHFFFAOYSA-N 1 2 434.765 4.663 1 30 IJEFLO C=CC[NH+]1CCN([C@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 ZINC000028760487 563063651 /nfs/dbraw/zinc/06/36/51/563063651.db2.gz YGFATRWSUQNXGF-HHHXNRCGSA-N 1 2 441.575 4.841 1 30 IJEFLO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)C(F)(F)C(F)(F)C(F)(F)F ZINC000040861958 563108196 /nfs/dbraw/zinc/10/81/96/563108196.db2.gz ZWESFCWDLRMKOS-UHFFFAOYSA-N 1 2 431.739 4.639 1 30 IJEFLO COc1cc(OC)c(C(=O)/C=C/c2ccccc2Br)c(O)c1C[NH+]1CCCC1 ZINC000045351395 563132328 /nfs/dbraw/zinc/13/23/28/563132328.db2.gz ZQVXFOJIDRDRKH-MDZDMXLPSA-N 1 2 446.341 4.664 1 30 IJEFLO CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12C[NH+]=C(Nc1ccc(C)cc1)S2 ZINC000096938410 563199822 /nfs/dbraw/zinc/19/98/22/563199822.db2.gz AXKDWQOBQCHKKI-XXBNENTESA-N 1 2 425.554 4.942 1 30 IJEFLO N#CN=C(Nc1cccc(Cl)c1)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025980651 563027980 /nfs/dbraw/zinc/02/79/80/563027980.db2.gz JWCDMFSLLGMXNN-SFHVURJKSA-N 1 2 433.730 4.933 1 30 IJEFLO CN(C)c1ccc(C=[NH+]NC2=Nc3ccc(Cl)cc3C(c3ccccc3)=NN2C)cc1 ZINC000001637767 562923463 /nfs/dbraw/zinc/92/34/63/562923463.db2.gz KNGNRWVXLRCHPV-WGOQTCKBSA-N 1 2 430.943 4.715 1 30 IJEFLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCc3c[nH+]c[nH]3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000013677610 563000666 /nfs/dbraw/zinc/00/06/66/563000666.db2.gz KBKXYGUBPZCSRK-OAQYLSRUSA-N 1 2 435.911 4.583 1 30 IJEFLO N#Cc1cncc(-c2cccc(OCC[NH+]3CCOCC3)c2)c1Nc1cccc2[nH]ccc21 ZINC000040874512 563109364 /nfs/dbraw/zinc/10/93/64/563109364.db2.gz QEKLUEUSIGZNIT-UHFFFAOYSA-N 1 2 439.519 4.556 1 30 IJEFLO O=C1/C(=C/c2ccccc2Br)C[NH2+]C/C1=C\c1ccccc1Br ZINC000064437746 563153056 /nfs/dbraw/zinc/15/30/56/563153056.db2.gz SRIXJFUIIDOCNK-KAVGSWPWSA-N 1 2 433.143 4.851 1 30 IJEFLO CC[C@H]1[NH2+]Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)NC1=O ZINC000029486409 563081424 /nfs/dbraw/zinc/08/14/24/563081424.db2.gz YCUWEXRMZLDWND-HSZRJFAPSA-N 1 2 437.503 4.569 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](Cc1ccncc1)C2 ZINC000036480010 563095586 /nfs/dbraw/zinc/09/55/86/563095586.db2.gz GCLDSLHTTBFNQW-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](Cc1ccncc1)C2 ZINC000036480010 563095587 /nfs/dbraw/zinc/09/55/87/563095587.db2.gz GCLDSLHTTBFNQW-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO CC[C@@]1(c2cccc(Oc3cc(Cc4c[nH]c[nH+]4)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523468 562991424 /nfs/dbraw/zinc/99/14/24/562991424.db2.gz BMGIODYUKGDYTO-SANMLTNESA-N 1 2 428.536 4.955 1 30 IJEFLO COC(=O)[C@H]1C2CCC(CC2)[C@H]1c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000028352636 563053290 /nfs/dbraw/zinc/05/32/90/563053290.db2.gz JMFORMOQFWFPLY-PHFCHIBXSA-N 1 2 446.551 4.547 1 30 IJEFLO CCOC(=O)C[N@@H+]1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 ZINC000043120522 563118848 /nfs/dbraw/zinc/11/88/48/563118848.db2.gz HYSCSNBHRFKTPX-IBGZPJMESA-N 1 2 432.351 4.509 1 30 IJEFLO CCOC(=O)C[N@H+]1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 ZINC000043120522 563118849 /nfs/dbraw/zinc/11/88/49/563118849.db2.gz HYSCSNBHRFKTPX-IBGZPJMESA-N 1 2 432.351 4.509 1 30 IJEFLO CCCCCCCCCCCCCCNC(=O)[C@H](CO)[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000053276509 563141631 /nfs/dbraw/zinc/14/16/31/563141631.db2.gz SRKXBSBLRWBHPZ-QFIPXVFZSA-N 1 2 435.609 4.863 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccccc1)c1ccc(C#N)cc1 ZINC000011686879 562979090 /nfs/dbraw/zinc/97/90/90/562979090.db2.gz BBVMIKDYONNPSU-NDEPHWFRSA-N 1 2 428.495 4.869 1 30 IJEFLO COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000028352599 563053213 /nfs/dbraw/zinc/05/32/13/563053213.db2.gz JMFORMOQFWFPLY-ZYFYDLNSSA-N 1 2 446.551 4.547 1 30 IJEFLO C=C(C)C[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 ZINC000062241838 563152177 /nfs/dbraw/zinc/15/21/77/563152177.db2.gz AELOZOVEWBJDJP-UHFFFAOYSA-N 1 2 438.753 4.646 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1 ZINC000013554072 562993063 /nfs/dbraw/zinc/99/30/63/562993063.db2.gz RFDWGJYINANKTJ-NDEPHWFRSA-N 1 2 444.494 4.575 1 30 IJEFLO C/[NH+]=C1/CCc2c3c(ccc(OC(=O)NCc4ccccc4)c3Br)n(C)c21 ZINC000027714221 563045691 /nfs/dbraw/zinc/04/56/91/563045691.db2.gz YRMPTPZWCQVVTR-HAHDFKILSA-N 1 2 426.314 4.595 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2CO)c1 ZINC000028347465 563053126 /nfs/dbraw/zinc/05/31/26/563053126.db2.gz GZLGCYSBOHBCCK-HHHXNRCGSA-N 1 2 434.499 4.629 1 30 IJEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN2CC[NH+](C)CC2)s1 ZINC000045252974 563126732 /nfs/dbraw/zinc/12/67/32/563126732.db2.gz JNXDDALKPXMKQB-UHFFFAOYSA-N 1 2 442.592 4.963 1 30 IJEFLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc2ccccc2c1)c1ccccc1 ZINC000095573930 563185226 /nfs/dbraw/zinc/18/52/26/563185226.db2.gz KZIWRJFIKDXPHJ-DEOSSOPVSA-N 1 2 437.499 4.705 1 30 IJEFLO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc2ccccc2c1 ZINC000095573930 563185227 /nfs/dbraw/zinc/18/52/27/563185227.db2.gz KZIWRJFIKDXPHJ-DEOSSOPVSA-N 1 2 437.499 4.705 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@@H+](Cc1ccccn1)C2 ZINC000036479719 563095534 /nfs/dbraw/zinc/09/55/34/563095534.db2.gz RHDKCARPLCNXCC-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CC[N@H+](Cc1ccccn1)C2 ZINC000036479719 563095535 /nfs/dbraw/zinc/09/55/35/563095535.db2.gz RHDKCARPLCNXCC-UHFFFAOYSA-N 1 2 428.580 4.653 1 30 IJEFLO C=CC[N@H+]1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040429858 563103318 /nfs/dbraw/zinc/10/33/18/563103318.db2.gz COVGTYFDBSEGMI-NLFFAJNJSA-N 1 2 429.564 4.530 1 30 IJEFLO C=CC[N@@H+]1C[C@H]2c3nc4ccccc4c(C)c3C[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040429858 563103319 /nfs/dbraw/zinc/10/33/19/563103319.db2.gz COVGTYFDBSEGMI-NLFFAJNJSA-N 1 2 429.564 4.530 1 30 IJEFLO COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000072173359 563165193 /nfs/dbraw/zinc/16/51/93/563165193.db2.gz MPDYIKDDGORHNP-INIZCTEOSA-N 1 2 428.471 4.830 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1NC(=O)c1ccccc1)c1ccc(C#N)cc1 ZINC000013559225 562993818 /nfs/dbraw/zinc/99/38/18/562993818.db2.gz XXEJXGJRAHZBLT-SANMLTNESA-N 1 2 447.498 4.722 1 30 IJEFLO Cn1c[nH+]cc1[C@](O)(c1cc2cc(C#N)cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000040898226 563110767 /nfs/dbraw/zinc/11/07/67/563110767.db2.gz OCDYJHKSCLBYLE-MHZLTWQESA-N 1 2 430.467 4.861 1 30 IJEFLO COC(=O)c1ccccc1-c1ccc([C@@H](C)Nc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000095607709 563194250 /nfs/dbraw/zinc/19/42/50/563194250.db2.gz UMERUPOBROSOKW-QGZVFWFLSA-N 1 2 428.492 4.869 1 30 IJEFLO CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12C[NH+]=C(Nc1ccc(F)cc1)S2 ZINC000096938462 563199777 /nfs/dbraw/zinc/19/97/77/563199777.db2.gz VWDTUAGOBVYYGD-GCJKJVERSA-N 1 2 429.517 4.773 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1c[nH]c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028375319 563053959 /nfs/dbraw/zinc/05/39/59/563053959.db2.gz ZTECIVPBVZJKDW-XMMPIXPASA-N 1 2 430.895 4.607 1 30 IJEFLO CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12C[NH+]=C(Nc1ccc(F)cc1)S2 ZINC000096938463 563199787 /nfs/dbraw/zinc/19/97/87/563199787.db2.gz VWDTUAGOBVYYGD-AVRDEDQJSA-N 1 2 429.517 4.773 1 30 IJEFLO COc1cc(Nc2cc(C#N)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000059150817 563146327 /nfs/dbraw/zinc/14/63/27/563146327.db2.gz HJPXCZGRRPXKQQ-KRWDZBQOSA-N 1 2 443.482 4.715 1 30 IJEFLO COc1cccc(-c2cc(C#N)ccc2CC[C@@](O)(c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013488783 562989752 /nfs/dbraw/zinc/98/97/52/562989752.db2.gz MRIIEPZJIMUDLC-NDEPHWFRSA-N 1 2 448.526 4.708 1 30 IJEFLO Cn1c[nH+]cc1[C@@](O)(c1cc2cc(C#N)cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000040898229 563110751 /nfs/dbraw/zinc/11/07/51/563110751.db2.gz OCDYJHKSCLBYLE-HHHXNRCGSA-N 1 2 430.467 4.861 1 30 IJEFLO CC[C@]1(c2cccc(Oc3cc(Cc4c[nH]c[nH+]4)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523472 562991415 /nfs/dbraw/zinc/99/14/15/562991415.db2.gz BMGIODYUKGDYTO-AREMUKBSSA-N 1 2 428.536 4.955 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1cn(C)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028376800 563053942 /nfs/dbraw/zinc/05/39/42/563053942.db2.gz OWIMVCPAUUXHEZ-RUZDIDTESA-N 1 2 444.922 4.617 1 30 IJEFLO CCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043569719 563120803 /nfs/dbraw/zinc/12/08/03/563120803.db2.gz AAUSDWBDAWOYDM-FDDCHVKYSA-N 1 2 438.634 4.673 1 30 IJEFLO COc1c2ccoc2cc(O)c1C(/C=C(\C)[NH+]1CCCC1)=C1C(=O)c2ccccc2C1=O ZINC000064447672 563153221 /nfs/dbraw/zinc/15/32/21/563153221.db2.gz BCPDTSBQWNJPQH-FYWRMAATSA-N 1 2 429.472 4.979 1 30 IJEFLO CC(C)(c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1)[NH+]1CCOCC1 ZINC000098052875 563200420 /nfs/dbraw/zinc/20/04/20/563200420.db2.gz BPOAALXUMAXZIT-UHFFFAOYSA-N 1 2 447.583 4.694 1 30 IJEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)nc2)c1 ZINC000013489578 562989933 /nfs/dbraw/zinc/98/99/33/562989933.db2.gz CCEZIQLQUIJUBR-SANMLTNESA-N 1 2 435.487 4.540 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1 ZINC000013554073 562993073 /nfs/dbraw/zinc/99/30/73/562993073.db2.gz RFDWGJYINANKTJ-MUUNZHRXSA-N 1 2 444.494 4.575 1 30 IJEFLO COC(=O)[C@@H]1C2CCC(CC2)[C@H]1c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000028352622 563053230 /nfs/dbraw/zinc/05/32/30/563053230.db2.gz JMFORMOQFWFPLY-JQRIJJRESA-N 1 2 446.551 4.547 1 30 IJEFLO O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc2ccccc2c1)c1ccccc1 ZINC000095573929 563185289 /nfs/dbraw/zinc/18/52/89/563185289.db2.gz KZIWRJFIKDXPHJ-XMMPIXPASA-N 1 2 437.499 4.705 1 30 IJEFLO O=C(c1ccccc1)C1C(=O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc2ccccc2c1 ZINC000095573929 563185291 /nfs/dbraw/zinc/18/52/91/563185291.db2.gz KZIWRJFIKDXPHJ-XMMPIXPASA-N 1 2 437.499 4.705 1 30 IJEFLO N#CCC[NH+]1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1 ZINC000095577865 563186477 /nfs/dbraw/zinc/18/64/77/563186477.db2.gz NCGAWJMJSZBSLI-UHFFFAOYSA-N 1 2 428.540 4.584 1 30 IJEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)nc2)c1 ZINC000013489579 562989928 /nfs/dbraw/zinc/98/99/28/562989928.db2.gz CCEZIQLQUIJUBR-AREMUKBSSA-N 1 2 435.487 4.540 1 30 IJEFLO COC(=O)c1ccc(CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)o1 ZINC000028348198 563053155 /nfs/dbraw/zinc/05/31/55/563053155.db2.gz LYXNUWUGKPESTK-RUZDIDTESA-N 1 2 441.487 4.953 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1c[nH]c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028375312 563053961 /nfs/dbraw/zinc/05/39/61/563053961.db2.gz ZTECIVPBVZJKDW-DEOSSOPVSA-N 1 2 430.895 4.607 1 30 IJEFLO C=CC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 ZINC000028760485 563063641 /nfs/dbraw/zinc/06/36/41/563063641.db2.gz YGFATRWSUQNXGF-MHZLTWQESA-N 1 2 441.575 4.841 1 30 IJEFLO C=CC[NH+]1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1 ZINC000028760758 563063712 /nfs/dbraw/zinc/06/37/12/563063712.db2.gz JWXIJYKFLUFGMX-HHHXNRCGSA-N 1 2 431.624 4.842 1 30 IJEFLO COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1C[NH+]1CCCC1 ZINC000045354718 563132542 /nfs/dbraw/zinc/13/25/42/563132542.db2.gz BXEJLZDALODZPJ-CMDGGOBGSA-N 1 2 446.341 4.664 1 30 IJEFLO COc1ccc(OCC[NH+]2CCN(CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1 ZINC000022927334 563026095 /nfs/dbraw/zinc/02/60/95/563026095.db2.gz RSOOGBMIZJEJRB-MHZLTWQESA-N 1 2 435.612 4.589 1 30 IJEFLO Cc1cc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)ccc1S(=O)(=O)c1ccccc1 ZINC000026975499 563038426 /nfs/dbraw/zinc/03/84/26/563038426.db2.gz QTPUIMUFPJCBFZ-UHFFFAOYSA-N 1 2 442.544 4.556 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013489619 562990012 /nfs/dbraw/zinc/99/00/12/562990012.db2.gz PNGSJEMFIGGIGE-RUZDIDTESA-N 1 2 441.441 4.810 1 30 IJEFLO CCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)[NH2+]1 ZINC000043569722 563120847 /nfs/dbraw/zinc/12/08/47/563120847.db2.gz AAUSDWBDAWOYDM-MBSDFSHPSA-N 1 2 438.634 4.673 1 30 IJEFLO O=C1/C(=C/c2ccc(Br)cc2)C[NH2+]C/C1=C\c1ccc(Br)cc1 ZINC000084688256 563176015 /nfs/dbraw/zinc/17/60/15/563176015.db2.gz TUNPEUPTLJNANJ-KAVGSWPWSA-N 1 2 433.143 4.851 1 30 IJEFLO COc1ccc(NC2=[NH+]C[C@]3(S2)c2ccccc2N(C(=O)OC(C)(C)C)[C@@H]3OC)cc1 ZINC000096938409 563199839 /nfs/dbraw/zinc/19/98/39/563199839.db2.gz RNUYQGIMSWSNQH-XXBNENTESA-N 1 2 441.553 4.642 1 30 IJEFLO Cn1c[nH+]cc1[C@](N)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000003820260 562938826 /nfs/dbraw/zinc/93/88/26/562938826.db2.gz XFLDZCZKAVQGOE-SANMLTNESA-N 1 2 449.470 4.864 1 30 IJEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1 ZINC000013559169 562993746 /nfs/dbraw/zinc/99/37/46/562993746.db2.gz CJOWDGQKVQMHOD-MHZLTWQESA-N 1 2 448.482 4.865 1 30 IJEFLO COC(=O)c1ccc(CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)c(-c3ccccc3C)c2)o1 ZINC000028348192 563053115 /nfs/dbraw/zinc/05/31/15/563053115.db2.gz LYXNUWUGKPESTK-VWLOTQADSA-N 1 2 441.487 4.953 1 30 IJEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C=O)c1 ZINC000028347989 563053151 /nfs/dbraw/zinc/05/31/51/563053151.db2.gz NSEVAJAIYPKQON-HHHXNRCGSA-N 1 2 432.483 4.949 1 30 IJEFLO COC(=O)[C@H]1C2CCC(CC2)[C@@H]1c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000028352609 563053222 /nfs/dbraw/zinc/05/32/22/563053222.db2.gz JMFORMOQFWFPLY-AEDUHMMZSA-N 1 2 446.551 4.547 1 30 IJEFLO C[C@@H]1C(=O)Nc2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2c[nH+]cc2CN1C ZINC000029488708 563081469 /nfs/dbraw/zinc/08/14/69/563081469.db2.gz BAQAZCQBLRUMRU-QGZVFWFLSA-N 1 2 437.503 4.521 1 30 IJEFLO