smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([O-])cc2c(c1O)C(=O)[C@@H](c1cc3c(cc1O)O[C@@]1(C)CC[C@H]4[C@H]1[C@H]3C4(C)C)CO2 ZINC000095910444 291392854 /nfs/dbraw/zinc/39/28/54/291392854.db2.gz UVHLXFVVOMQROE-OBMROOCUSA-N -1 3 436.504 4.771 1 0 biogenic,in-vitro IJAFHM CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c5c(cc([O-])c4C[C@@H]32)C(=O)OC5)C1(C)C ZINC000004393205 562943225 /nfs/dbraw/zinc/94/32/25/562943225.db2.gz BOVRDZLKBBUXQQ-BOWIAGTOSA-N -1 3 428.525 4.540 1 0 IJAFHM CCOCCn1cc(C2CCN(Cc3ccccc3OCC(=O)[O-])CC2)c2ccccc21 ZINC000013586275 562995270 /nfs/dbraw/zinc/99/52/70/562995270.db2.gz QEABMFNRUQJING-UHFFFAOYSA-N -1 3 436.552 4.521 1 0 IJAFHM CCCc1c(O[C@@H](C)CC[C@@H](C)Oc2ccc(-c3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000028395445 563054593 /nfs/dbraw/zinc/05/45/93/563054593.db2.gz LZULPCCPFCYJLQ-CVEARBPZSA-N -1 3 438.528 4.742 1 0 IJAFHM CCCc1c(O[C@@H](C)CC[C@@H](C)Oc2ccc(-c3nn[n-]n3)cc2)ccc(C(C)=O)c1O ZINC000028395445 563054595 /nfs/dbraw/zinc/05/45/95/563054595.db2.gz LZULPCCPFCYJLQ-CVEARBPZSA-N -1 3 438.528 4.742 1 0 IJAFHM Nc1cccc2cccc(NC(=O)CCCCCc3nc(-c4ccccc4)cc(=O)[n-]3)c12 ZINC000029055197 563073405 /nfs/dbraw/zinc/07/34/05/563073405.db2.gz JNMLDLIEXAOVGU-UHFFFAOYSA-N -1 3 426.520 4.914 1 0 IJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2cccnc21 ZINC000029469830 563080513 /nfs/dbraw/zinc/08/05/13/563080513.db2.gz PRXDGPJENDUSBX-UHFFFAOYSA-N -1 3 436.523 4.679 1 0 IJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2cccnc21 ZINC000029469830 563080515 /nfs/dbraw/zinc/08/05/15/563080515.db2.gz PRXDGPJENDUSBX-UHFFFAOYSA-N -1 3 436.523 4.679 1 0 IJAFHM O=C(Cc1c(F)cccc1Cl)[N-]c1onc(-c2ccc(F)cc2)c1-c1ccncn1 ZINC000035951746 563090424 /nfs/dbraw/zinc/09/04/24/563090424.db2.gz OHMPXDCOVKOOAN-UHFFFAOYSA-N -1 3 426.810 4.911 1 0 IJAFHM CN1c2ccccc2S(=O)(=O)C=C1c1nc(Cc2ccc(F)cc2)c2ccccc2c1[O-] ZINC000040846261 563107400 /nfs/dbraw/zinc/10/74/00/563107400.db2.gz SFKAQDRADCEAMR-UHFFFAOYSA-N -1 3 446.503 4.892 1 0 IJAFHM O=C([O-])C1CCN([C@@H]2CC[C@]3(C2)c2ccccc2Sc2ccc(F)cc2C3=O)CC1 ZINC000064446718 563153125 /nfs/dbraw/zinc/15/31/25/563153125.db2.gz GSUXFSXZSCBDQK-OSPHWJPCSA-N -1 3 425.525 4.760 1 0 IJAFHM CCc1ccc(S(=O)(=O)[N-]c2cc(CN3CCN(CCC(C)C)CC3)ccc2C)cc1 ZINC000084703902 563176591 /nfs/dbraw/zinc/17/65/91/563176591.db2.gz TWSMUNUFSVRHIB-UHFFFAOYSA-N -1 3 443.657 4.522 1 0 IJAFHM O=[S@](Cc1nccc(OCC(F)(F)C(F)(F)F)c1Cl)c1nc2cscc2[n-]1 ZINC000013448665 562987122 /nfs/dbraw/zinc/98/71/22/562987122.db2.gz NVFJSTDSUVGEGT-MHZLTWQESA-N -1 3 445.822 4.557 1 0 IJAFHM CC(C)(C)[C@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029229647 563076904 /nfs/dbraw/zinc/07/69/04/563076904.db2.gz BXSRUDNNNKMNFU-OAHLLOKOSA-N -1 3 425.432 4.748 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)s1 ZINC000029475691 563080788 /nfs/dbraw/zinc/08/07/88/563080788.db2.gz CLMNIXOLDGQORD-UHFFFAOYSA-N -1 3 426.933 4.649 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)s1 ZINC000029475691 563080789 /nfs/dbraw/zinc/08/07/89/563080789.db2.gz CLMNIXOLDGQORD-UHFFFAOYSA-N -1 3 426.933 4.649 1 0 IJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Br)cc2)n1 ZINC000073315061 563172448 /nfs/dbraw/zinc/17/24/48/563172448.db2.gz BCGJQZHTJZOQHC-INIZCTEOSA-N -1 3 434.746 4.883 1 0 IJAFHM CC(=O)N1CCC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[n-]3)cc2)C1 ZINC000095578570 563186785 /nfs/dbraw/zinc/18/67/85/563186785.db2.gz WWFTWZCLJUHLBP-IBGZPJMESA-N -1 3 440.503 4.707 1 0 IJAFHM CN(C(=O)c1cc(-c2ccccn2)[n-]n1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000096911643 563197830 /nfs/dbraw/zinc/19/78/30/563197830.db2.gz VHZKDDIQMBXKQV-UHFFFAOYSA-N -1 3 435.487 4.876 1 0 IJAFHM COc1cc2c(c([O-])c1CC=C(C)C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)O2 ZINC000014648304 571717402 /nfs/dbraw/zinc/71/74/02/571717402.db2.gz ZRRIYQXQQBEZOK-QGZVFWFLSA-N -1 3 428.481 4.642 1 0 endogenous,in-man IJAFHM O=[S@@](Cc1nccc(OCC(F)(F)C(F)(F)F)c1Cl)c1nc2cscc2[n-]1 ZINC000013448668 562987131 /nfs/dbraw/zinc/98/71/31/562987131.db2.gz NVFJSTDSUVGEGT-HHHXNRCGSA-N -1 3 445.822 4.557 1 0 IJAFHM CCCCC1=C(c2nnn[n-]2)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473496 562988433 /nfs/dbraw/zinc/98/84/33/562988433.db2.gz YIOPPRAUOBSFPG-QHCPKHFHSA-N -1 3 434.496 4.950 1 0 IJAFHM O=C([O-])C1CN(Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1 ZINC000013673906 563000307 /nfs/dbraw/zinc/00/03/07/563000307.db2.gz QIPIWIXFCSCVEI-LJQANCHMSA-N -1 3 439.462 4.823 1 0 IJAFHM COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2Cc2ccc(F)cc2)cc1 ZINC000013746853 563004038 /nfs/dbraw/zinc/00/40/38/563004038.db2.gz FYBWTVIWGXJCAT-GVXSCFBNSA-N -1 3 449.478 4.605 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](Cc2nnn[n-]2)c2ccccc2)cc1 ZINC000013756131 563004399 /nfs/dbraw/zinc/00/43/99/563004399.db2.gz YKULJYOAFRYMJP-JOCHJYFZSA-N -1 3 437.551 4.547 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](Cc2nn[n-]n2)c2ccccc2)cc1 ZINC000013756131 563004400 /nfs/dbraw/zinc/00/44/00/563004400.db2.gz YKULJYOAFRYMJP-JOCHJYFZSA-N -1 3 437.551 4.547 1 0 IJAFHM CCCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)OC)c(C)n1 ZINC000013826899 563010575 /nfs/dbraw/zinc/01/05/75/563010575.db2.gz MUSXBIJEYLWDHR-UHFFFAOYSA-N -1 3 443.507 4.555 1 0 IJAFHM CCCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)OC)c(C)n1 ZINC000013826899 563010576 /nfs/dbraw/zinc/01/05/76/563010576.db2.gz MUSXBIJEYLWDHR-UHFFFAOYSA-N -1 3 443.507 4.555 1 0 IJAFHM FC(F)(F)Oc1cccc([N-]c2nnc(-c3ccncc3CCc3ccncc3)o2)c1 ZINC000014946599 563015456 /nfs/dbraw/zinc/01/54/56/563015456.db2.gz WJXBQYDWJOKVFV-UHFFFAOYSA-N -1 3 427.386 4.954 1 0 IJAFHM COCc1ccsc1C(=CCCN1CCC(C(=O)[O-])CC1)c1sccc1COC ZINC000028565716 563058116 /nfs/dbraw/zinc/05/81/16/563058116.db2.gz IXRMBKDYRQEOAP-UHFFFAOYSA-N -1 3 435.611 4.721 1 0 IJAFHM CN(C)CCN1c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC1=O ZINC000035001412 563088715 /nfs/dbraw/zinc/08/87/15/563088715.db2.gz UPBZUQDYPCFXDY-UHFFFAOYSA-N -1 3 445.563 4.962 1 0 IJAFHM O=C([O-])C1CCN([C@@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390549 563152801 /nfs/dbraw/zinc/15/28/01/563152801.db2.gz OSWDQWCAAIWPDM-OSPHWJPCSA-N -1 3 425.912 4.916 1 0 IJAFHM CC(=O)c1cccc([O-])c1NC(=O)c1ccc2[nH]c(=NC(=O)OC(C)(C)C)sc2c1 ZINC000013533847 562992262 /nfs/dbraw/zinc/99/22/62/562992262.db2.gz RCTAXOKPKVKECI-UHFFFAOYSA-N -1 3 427.482 4.804 1 0 IJAFHM O=C([O-])[C@@H]1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 ZINC000013737919 563002701 /nfs/dbraw/zinc/00/27/01/563002701.db2.gz RYSSROKKXVCTLY-HXUWFJFHSA-N -1 3 429.516 4.897 1 0 IJAFHM CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1Cl ZINC000026153308 563029057 /nfs/dbraw/zinc/02/90/57/563029057.db2.gz BQGQWMOCPPBKOK-UHFFFAOYSA-N -1 3 434.931 4.759 1 0 IJAFHM CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1Cl ZINC000026153308 563029058 /nfs/dbraw/zinc/02/90/58/563029058.db2.gz BQGQWMOCPPBKOK-UHFFFAOYSA-N -1 3 434.931 4.759 1 0 IJAFHM COc1c(-c2ccc3c(c2)CN[C@@H]3C)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090253 563089356 /nfs/dbraw/zinc/08/93/56/563089356.db2.gz YYAPVFVWLPPHKD-SNVBAGLBSA-N -1 3 437.496 4.631 1 0 IJAFHM CCCc1cccc2c1[nH]c(-c1ccc(OC)cc1)c2C1=C(Br)C(=O)[N-]C1=O ZINC000040411153 563101712 /nfs/dbraw/zinc/10/17/12/563101712.db2.gz NXXSNVBZBFBPOE-UHFFFAOYSA-N -1 3 439.309 4.558 1 0 IJAFHM CCCc1ccc(C2=CCN(CCOc3ccc(C[C@H](OCC)C(=O)[O-])cc3)CC2)cc1 ZINC000045495821 563134414 /nfs/dbraw/zinc/13/44/14/563134414.db2.gz HTOLVGPPGULDBD-SANMLTNESA-N -1 3 437.580 4.839 1 0 IJAFHM O=S(=O)([N-]C[C@H](c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1Cl ZINC000058519386 563143954 /nfs/dbraw/zinc/14/39/54/563143954.db2.gz YLQQOTSPLJIVLY-LJQANCHMSA-N -1 3 427.397 4.889 1 0 IJAFHM CCOCCn1cc(C2CCN(CCOc3ccsc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586281 562995235 /nfs/dbraw/zinc/99/52/35/562995235.db2.gz FMCRHCCYFCVMCE-UHFFFAOYSA-N -1 3 442.581 4.696 1 0 IJAFHM O=S1(=O)CC(c2nc(Cc3ccc(F)cc3)c3ccccc3c2[O-])=Nc2ccccc21 ZINC000040954741 563114459 /nfs/dbraw/zinc/11/44/59/563114459.db2.gz WKVFCTAQABQTIV-UHFFFAOYSA-N -1 3 432.476 4.868 1 0 IJAFHM CC[C@@H](Cn1cc(C)c2ccccc21)[N-]S(=O)(=O)c1c(N)cc(Cl)cc1Cl ZINC000059081367 563146188 /nfs/dbraw/zinc/14/61/88/563146188.db2.gz HHJSGMINRSKVLO-AWEZNQCLSA-N -1 3 426.369 4.596 1 0 IJAFHM COc1cc(CN(C)C(=O)c2cc3c(cc2[O-])n[nH]c3Cc2ccccc2)ccc1Cl ZINC000084707049 563177007 /nfs/dbraw/zinc/17/70/07/563177007.db2.gz JDMGGQKKVLOEAB-UHFFFAOYSA-N -1 3 435.911 4.794 1 0 IJAFHM COc1cc(CN(C)C(=O)c2cc3c(Cc4ccccc4)[nH][n-]c-3cc2=O)ccc1Cl ZINC000084707049 563177009 /nfs/dbraw/zinc/17/70/09/563177009.db2.gz JDMGGQKKVLOEAB-UHFFFAOYSA-N -1 3 435.911 4.794 1 0 IJAFHM COC(=O)N=c1[n-]cc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1 ZINC000084708841 563177135 /nfs/dbraw/zinc/17/71/35/563177135.db2.gz MTHYJGOTWRWQBV-UHFFFAOYSA-N -1 3 448.508 4.528 1 0 IJAFHM CC(C)(CO)c1[n-]nc2c1[C@@H](c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O ZINC000096177241 563196438 /nfs/dbraw/zinc/19/64/38/563196438.db2.gz AGUGIXYYNHCLBD-OAQYLSRUSA-N -1 3 430.533 4.553 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[n-]3)ccc21 ZINC000000837926 562919298 /nfs/dbraw/zinc/91/92/98/562919298.db2.gz PACFDFGGIPMOKL-JOCHJYFZSA-N -1 3 435.535 4.993 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1[C@@H]1CCc2cc(-c3ccccc3-c3nn[n-]n3)ccc21 ZINC000000837926 562919299 /nfs/dbraw/zinc/91/92/99/562919299.db2.gz PACFDFGGIPMOKL-JOCHJYFZSA-N -1 3 435.535 4.993 1 0 IJAFHM Cc1ccc([C@H](Nc2nsnc2[N-]c2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1 ZINC000040848876 563107861 /nfs/dbraw/zinc/10/78/61/563107861.db2.gz QPFHUUXBBCZCOF-KRWDZBQOSA-N -1 3 429.546 4.790 1 0 IJAFHM Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2[O-])C(C)(C)C)o1 ZINC000040848876 563107862 /nfs/dbraw/zinc/10/78/62/563107862.db2.gz QPFHUUXBBCZCOF-KRWDZBQOSA-N -1 3 429.546 4.790 1 0 IJAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)[O-] ZINC000040917967 563111711 /nfs/dbraw/zinc/11/17/11/563111711.db2.gz IAJDNXGICCSUAS-HSZRJFAPSA-N -1 3 429.944 4.540 1 0 IJAFHM CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3nn[n-]n3)cc2)n1 ZINC000043195797 563119291 /nfs/dbraw/zinc/11/92/91/563119291.db2.gz BOVVZHBTPIUNQT-UHFFFAOYSA-N -1 3 430.556 4.933 1 0 IJAFHM CN1CCc2cc(O)c([N-]S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1 ZINC000045302523 563129462 /nfs/dbraw/zinc/12/94/62/563129462.db2.gz PMJOPOWIMQFDOF-UHFFFAOYSA-N -1 3 442.968 4.544 1 0 IJAFHM CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc([O-])c(Br)c1 ZINC000072110232 563163349 /nfs/dbraw/zinc/16/33/49/563163349.db2.gz QQKBWCGBYVCTHF-INIZCTEOSA-N -1 3 432.343 4.803 1 0 IJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccc(Br)cc3)C2)cc1C ZINC000095572043 563184650 /nfs/dbraw/zinc/18/46/50/563184650.db2.gz PKMJAEQVCSVHGQ-GOSISDBHSA-N -1 3 428.355 4.846 1 0 IJAFHM [O-]c1csc(N2N=C(c3ccccc3F)C[C@H]2c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095580131 563187162 /nfs/dbraw/zinc/18/71/62/563187162.db2.gz NEEJYLAIVZWZOW-SFHVURJKSA-N -1 3 442.878 4.947 1 0 IJAFHM CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001533707 562922487 /nfs/dbraw/zinc/92/24/87/562922487.db2.gz JYOGXGMOSXSRMV-UHFFFAOYSA-N -1 3 430.556 4.688 1 0 in-vivo IJAFHM CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001533707 562922488 /nfs/dbraw/zinc/92/24/88/562922488.db2.gz JYOGXGMOSXSRMV-UHFFFAOYSA-N -1 3 430.556 4.688 1 0 in-vivo IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](Cc2nnn[n-]2)c2ccccc2)cc1 ZINC000013756130 563004383 /nfs/dbraw/zinc/00/43/83/563004383.db2.gz YKULJYOAFRYMJP-QFIPXVFZSA-N -1 3 437.551 4.547 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@@H](Cc2nn[n-]n2)c2ccccc2)cc1 ZINC000013756130 563004384 /nfs/dbraw/zinc/00/43/84/563004384.db2.gz YKULJYOAFRYMJP-QFIPXVFZSA-N -1 3 437.551 4.547 1 0 IJAFHM Cn1cnc(NCc2ccncc2)c1-c1nnc([N-]c2ccc(Cl)c(C(F)(F)F)c2)o1 ZINC000028571094 563059234 /nfs/dbraw/zinc/05/92/34/563059234.db2.gz JVPRKVYXSKAMGM-UHFFFAOYSA-N -1 3 449.824 4.893 1 0 IJAFHM CCCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040379283 563099388 /nfs/dbraw/zinc/09/93/88/563099388.db2.gz SVRXSXULNUPEBV-UHFFFAOYSA-N -1 3 439.309 4.776 1 0 IJAFHM CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)c2c1 ZINC000040973297 563115017 /nfs/dbraw/zinc/11/50/17/563115017.db2.gz DALCZTSFQFYNNV-UHFFFAOYSA-N -1 3 438.509 4.783 1 0 IJAFHM O=C([O-])C1CCN([C@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390542 563152827 /nfs/dbraw/zinc/15/28/27/563152827.db2.gz OSWDQWCAAIWPDM-XDHUDOTRSA-N -1 3 425.912 4.916 1 0 IJAFHM [O-]c1csc(N2N=C(c3ccc(F)cc3)C[C@H]2c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095575557 563185730 /nfs/dbraw/zinc/18/57/30/563185730.db2.gz UTEKUXWOQMTIJU-SFHVURJKSA-N -1 3 442.878 4.947 1 0 IJAFHM CC(C)n1cc(-c2ccc(CN3c4ccccc4[C@@]([O-])(C(F)(F)F)C3=O)c(F)c2)cn1 ZINC000095597933 563191984 /nfs/dbraw/zinc/19/19/84/563191984.db2.gz UIYSHYLVGOZGES-NRFANRHFSA-N -1 3 433.405 4.567 1 0 IJAFHM C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C[C@H](C)N1 ZINC000013611182 562997877 /nfs/dbraw/zinc/99/78/77/562997877.db2.gz UGRVOQTWOUGIQD-ROUUACIJSA-N -1 3 445.519 4.616 1 0 IJAFHM 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/nfs/dbraw/zinc/94/82/14/562948214.db2.gz VFNWTXUFNNOQHD-QFIPXVFZSA-N -1 3 436.556 4.816 1 0 in-vivo IJAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2 ZINC000012360864 562981757 /nfs/dbraw/zinc/98/17/57/562981757.db2.gz YFLMNOXPPJOBCJ-AREMUKBSSA-N -1 3 448.482 4.552 1 0 IJAFHM CCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028265460 563052429 /nfs/dbraw/zinc/05/24/29/563052429.db2.gz VMQGHINCJMZUHS-UHFFFAOYSA-N -1 3 436.519 4.553 1 0 IJAFHM CCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028265460 563052431 /nfs/dbraw/zinc/05/24/31/563052431.db2.gz VMQGHINCJMZUHS-UHFFFAOYSA-N -1 3 436.519 4.553 1 0 IJAFHM CN1CCc2ccc([N-]S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)cc2CC1 ZINC000028704213 563061816 /nfs/dbraw/zinc/06/18/16/563061816.db2.gz UZYOEBMFBYDQJT-UHFFFAOYSA-N -1 3 432.998 4.900 1 0 IJAFHM CCc1nc2cccc(OC)c2c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000029466050 563080359 /nfs/dbraw/zinc/08/03/59/563080359.db2.gz AJCLPNCBWWPLCB-UHFFFAOYSA-N -1 3 437.507 4.660 1 0 IJAFHM CCc1nc2cccc(OC)c2c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000029466050 563080360 /nfs/dbraw/zinc/08/03/60/563080360.db2.gz AJCLPNCBWWPLCB-UHFFFAOYSA-N -1 3 437.507 4.660 1 0 IJAFHM O=C([O-])[C@@H]1CCCN([C@@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)C1 ZINC000064446724 563153141 /nfs/dbraw/zinc/15/31/41/563153141.db2.gz AOSLQNBDHSOLAE-NZEOALSQSA-N -1 3 425.912 4.916 1 0 IJAFHM [O-]c1csc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095575558 563185698 /nfs/dbraw/zinc/18/56/98/563185698.db2.gz UTEKUXWOQMTIJU-GOSISDBHSA-N -1 3 442.878 4.947 1 0 IJAFHM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)N(C(=O)c2ccccc2[O-])N1 ZINC000006019092 562945890 /nfs/dbraw/zinc/94/58/90/562945890.db2.gz SJCIYTOVYYJUNN-FGZHOGPDSA-N -1 3 433.895 4.874 1 0 IJAFHM O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc([O-])cnc32)CC1 ZINC000011524366 562978793 /nfs/dbraw/zinc/97/87/93/562978793.db2.gz JXWBBAHAFGINSK-UHFFFAOYSA-N -1 3 445.950 4.601 1 0 IJAFHM O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012355195 562981348 /nfs/dbraw/zinc/98/13/48/562981348.db2.gz MNROLFUOLVMVKW-ATVHPVEESA-N -1 3 448.529 4.502 1 0 IJAFHM c1nc(-c2nc3ccccc3n2Cc2ccc(-c3ccccc3Cc3nnn[n-]3)cc2)cs1 ZINC000013652549 562999311 /nfs/dbraw/zinc/99/93/11/562999311.db2.gz QWRWESMMVVFJHC-UHFFFAOYSA-N -1 3 449.543 4.979 1 0 IJAFHM c1nc(-c2nc3ccccc3n2Cc2ccc(-c3ccccc3Cc3nn[n-]n3)cc2)cs1 ZINC000013652549 562999313 /nfs/dbraw/zinc/99/93/13/562999313.db2.gz QWRWESMMVVFJHC-UHFFFAOYSA-N -1 3 449.543 4.979 1 0 IJAFHM CCc1cc(OCc2ccc(-c3ccc(OC)cc3-c3nnn[n-]3)cc2)c2c(n1)CCCC2 ZINC000026577453 563033831 /nfs/dbraw/zinc/03/38/31/563033831.db2.gz IESGAEKHJLQYRM-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM CCc1cc(OCc2ccc(-c3ccc(OC)cc3-c3nn[n-]n3)cc2)c2c(n1)CCCC2 ZINC000026577453 563033832 /nfs/dbraw/zinc/03/38/32/563033832.db2.gz IESGAEKHJLQYRM-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM CCC[C@H]1N(C)c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222152 563092250 /nfs/dbraw/zinc/09/22/50/563092250.db2.gz GTNGNNPKRUCYMV-DEOSSOPVSA-N -1 3 438.535 4.752 1 0 IJAFHM CCC[C@H]1N(C)c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222152 563092251 /nfs/dbraw/zinc/09/22/51/563092251.db2.gz GTNGNNPKRUCYMV-DEOSSOPVSA-N -1 3 438.535 4.752 1 0 IJAFHM CCOC(=O)N(C)SN(C([O-])=NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1 ZINC000036426178 563095204 /nfs/dbraw/zinc/09/52/04/563095204.db2.gz NXAVLCNHFUPWBP-UHFFFAOYSA-N -1 3 443.859 4.626 1 0 IJAFHM CCOC(=O)N(C)SN(C(=O)[N-]C(=O)c1c(F)cccc1F)c1ccc(Cl)cc1 ZINC000036426178 563095205 /nfs/dbraw/zinc/09/52/05/563095205.db2.gz NXAVLCNHFUPWBP-UHFFFAOYSA-N -1 3 443.859 4.626 1 0 IJAFHM O=C(Nc1cccc(Nc2cc3c(=O)[n-][nH]c(=O)c3cc2Cl)c1)c1cccc(Cl)c1 ZINC000073164150 563169611 /nfs/dbraw/zinc/16/96/11/563169611.db2.gz XURROYCEKBIIOJ-UHFFFAOYSA-N -1 3 441.274 4.931 1 0 IJAFHM Cc1sc(C)c2[n-]c([S@](=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12 ZINC000013448876 562987135 /nfs/dbraw/zinc/98/71/35/562987135.db2.gz YLHWTZIMDHCCKB-NDEPHWFRSA-N -1 3 439.431 4.520 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H](Cc1nnn[n-]1)c1ccccc1-2 ZINC000026502554 563032760 /nfs/dbraw/zinc/03/27/60/563032760.db2.gz MCLFUORIBBLQQZ-FQEVSTJZSA-N -1 3 446.942 4.608 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H](Cc1nn[n-]n1)c1ccccc1-2 ZINC000026502554 563032761 /nfs/dbraw/zinc/03/27/61/563032761.db2.gz MCLFUORIBBLQQZ-FQEVSTJZSA-N -1 3 446.942 4.608 1 0 IJAFHM COc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nnn[n-]2)c1 ZINC000028218641 563051638 /nfs/dbraw/zinc/05/16/38/563051638.db2.gz OBFCZAADPOWXAI-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM COc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nn[n-]n2)c1 ZINC000028218641 563051640 /nfs/dbraw/zinc/05/16/40/563051640.db2.gz OBFCZAADPOWXAI-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM CCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029327578 563078098 /nfs/dbraw/zinc/07/80/98/563078098.db2.gz DXJWQOJWPCPPMJ-UHFFFAOYSA-N -1 3 428.540 4.777 1 0 IJAFHM CCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029327578 563078099 /nfs/dbraw/zinc/07/80/99/563078099.db2.gz DXJWQOJWPCPPMJ-UHFFFAOYSA-N -1 3 428.540 4.777 1 0 IJAFHM CCCCOc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)[N-]C2=O)cc1 ZINC000040404570 563101132 /nfs/dbraw/zinc/10/11/32/563101132.db2.gz QVQZKRPLFLBOOZ-UHFFFAOYSA-N -1 3 439.309 4.776 1 0 IJAFHM CCO[C@@H](Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)[O-] ZINC000045498800 563134707 /nfs/dbraw/zinc/13/47/07/563134707.db2.gz HLXCLAAZYBEHKD-DEOSSOPVSA-N -1 3 443.971 4.930 1 0 IJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Br)cc2)n1 ZINC000073315062 563172407 /nfs/dbraw/zinc/17/24/07/563172407.db2.gz BCGJQZHTJZOQHC-MRXNPFEDSA-N -1 3 434.746 4.883 1 0 IJAFHM COc1c(CC=C(C)C)c2c(c3occ(-c4ccc([O-])cc4)c(=O)c13)C[C@H](C(C)(C)O)O2 ZINC000014695761 291390686 /nfs/dbraw/zinc/39/06/86/291390686.db2.gz AEUNDWBCJJXHBZ-HXUWFJFHSA-N -1 3 436.504 4.757 1 0 biogenic,in-vitro IJAFHM CCc1nc2c(nc(C)cc2C)n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[n-]3)ccc21 ZINC000000837921 562919325 /nfs/dbraw/zinc/91/93/25/562919325.db2.gz PACFDFGGIPMOKL-QFIPXVFZSA-N -1 3 435.535 4.993 1 0 in-vitro IJAFHM CCc1nc2c(nc(C)cc2C)n1[C@H]1CCc2cc(-c3ccccc3-c3nn[n-]n3)ccc21 ZINC000000837921 562919326 /nfs/dbraw/zinc/91/93/26/562919326.db2.gz PACFDFGGIPMOKL-QFIPXVFZSA-N -1 3 435.535 4.993 1 0 in-vitro IJAFHM O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)[N-]C2CCCC2)c1 ZINC000003031003 562931892 /nfs/dbraw/zinc/93/18/92/562931892.db2.gz OWCNVNCBLZGVNQ-UHFFFAOYSA-N -1 3 431.316 4.606 1 0 IJAFHM CCn1c2ccncc2c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000064548848 563155506 /nfs/dbraw/zinc/15/55/06/563155506.db2.gz MLGIEHNPTQNYAQ-UHFFFAOYSA-N -1 3 430.327 4.773 1 0 IJAFHM O=C(N1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc([O-])c(Cl)c2)CC1 ZINC000095665438 563194346 /nfs/dbraw/zinc/19/43/46/563194346.db2.gz QXICVFZJBZMHHM-UHFFFAOYSA-N -1 3 442.987 4.719 1 0 IJAFHM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)N(C(=O)c2ccccc2[O-])N1 ZINC000006019094 562945870 /nfs/dbraw/zinc/94/58/70/562945870.db2.gz SJCIYTOVYYJUNN-YADHBBJMSA-N -1 3 433.895 4.874 1 0 IJAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ccc(-n3ccnc3)cc1)C2 ZINC000013613007 562998088 /nfs/dbraw/zinc/99/80/88/562998088.db2.gz ZCEJGYXDDZGNNQ-MHZLTWQESA-N -1 3 446.510 4.758 1 0 IJAFHM O=C([O-])[C@H]1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 ZINC000013737920 563002722 /nfs/dbraw/zinc/00/27/22/563002722.db2.gz RYSSROKKXVCTLY-FQEVSTJZSA-N -1 3 429.516 4.897 1 0 IJAFHM Cc1sc2nc(SCCCN3CCN(c4ccccc4Cl)CC3)[n-]c(=O)c2c1C ZINC000013761015 563005005 /nfs/dbraw/zinc/00/50/05/563005005.db2.gz QHHGYNKBCBHEBR-UHFFFAOYSA-N -1 3 449.045 4.559 1 0 IJAFHM COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nnn[n-]2)c1 ZINC000028220651 563051726 /nfs/dbraw/zinc/05/17/26/563051726.db2.gz HFGOVEVZKVGHAL-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[n-]n2)c1 ZINC000028220651 563051728 /nfs/dbraw/zinc/05/17/28/563051728.db2.gz HFGOVEVZKVGHAL-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM CCC(=O)O[C@H](CC)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1 ZINC000029240832 563077090 /nfs/dbraw/zinc/07/70/90/563077090.db2.gz CFKYFFDMJGRDOR-CQSZACIVSA-N -1 3 447.413 4.599 1 0 IJAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)[O-] ZINC000040404981 563101225 /nfs/dbraw/zinc/10/12/25/563101225.db2.gz SBLZEXLDNURADT-QHCPKHFHSA-N -1 3 429.944 4.540 1 0 IJAFHM O=S(=O)([N-]C[C@@H](c1ccccc1)N1CCCCCC1)c1cc(Cl)cc(Cl)c1 ZINC000058487264 563143637 /nfs/dbraw/zinc/14/36/37/563143637.db2.gz ZIJBDKVFXXBXSL-FQEVSTJZSA-N -1 3 427.397 4.889 1 0 IJAFHM O=C([O-])[C@@H]1CCCN([C@H]2CC[C@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)C1 ZINC000064446722 563153110 /nfs/dbraw/zinc/15/31/10/563153110.db2.gz AOSLQNBDHSOLAE-RLJZQAMKSA-N -1 3 425.912 4.916 1 0 IJAFHM [O-]c1csc(N2N=C(c3cccc(F)c3)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)n1 ZINC000095572559 563184840 /nfs/dbraw/zinc/18/48/40/563184840.db2.gz MWMWNROGRSQSKR-GOSISDBHSA-N -1 3 442.878 4.947 1 0 IJAFHM CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc([O-])c(I)cc4[C@H]3CC[C@]12C ZINC000006004490 562945665 /nfs/dbraw/zinc/94/56/65/562945665.db2.gz YSTGAOMPENJTFN-BKRJIHRRSA-N -1 3 440.321 4.785 1 0 IJAFHM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)N(C(=O)c2ccccc2[O-])N1 ZINC000006019096 562945876 /nfs/dbraw/zinc/94/58/76/562945876.db2.gz SJCIYTOVYYJUNN-FCHUYYIVSA-N -1 3 433.895 4.874 1 0 IJAFHM CCCCC1=C(c2nnn[n-]2)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000013473495 562988418 /nfs/dbraw/zinc/98/84/18/562988418.db2.gz YIOPPRAUOBSFPG-HSZRJFAPSA-N -1 3 434.496 4.950 1 0 IJAFHM Cc1ccc(NC(=O)[N-]c2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000013607052 562997397 /nfs/dbraw/zinc/99/73/97/562997397.db2.gz SREXVYUNAYYXLG-UHFFFAOYSA-N -1 3 444.499 4.733 1 0 IJAFHM COc1cc(-c2nnn[n-]2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1 ZINC000028219667 563051720 /nfs/dbraw/zinc/05/17/20/563051720.db2.gz KZSIKEBULXUPOH-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM COc1cc(-c2nn[n-]n2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1 ZINC000028219667 563051722 /nfs/dbraw/zinc/05/17/22/563051722.db2.gz KZSIKEBULXUPOH-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2[O-])c1)[C@H](O)c1ccccc1 ZINC000101405112 581102157 /nfs/dbraw/zinc/10/21/57/581102157.db2.gz WBNALPRJYICFIM-AREMUKBSSA-N -1 3 449.510 4.904 1 0 IJAFHM C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C[C@H](C)N1 ZINC000013611179 562997837 /nfs/dbraw/zinc/99/78/37/562997837.db2.gz UGRVOQTWOUGIQD-HDICACEKSA-N -1 3 445.519 4.616 1 0 IJAFHM O=C([O-])C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1 ZINC000013673904 563000288 /nfs/dbraw/zinc/00/02/88/563000288.db2.gz QIPIWIXFCSCVEI-IBGZPJMESA-N -1 3 439.462 4.823 1 0 IJAFHM O=S(=O)([N-]C[C@@H]1CCC[C@H]1[C@H](O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1 ZINC000028571573 563059374 /nfs/dbraw/zinc/05/93/74/563059374.db2.gz UJXFAXMESIFTQX-ZLGUVYLKSA-N -1 3 442.408 4.682 1 0 IJAFHM COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c([O-])c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1 ZINC000043023816 563117341 /nfs/dbraw/zinc/11/73/41/563117341.db2.gz ACXXSEDDPWHZAU-DHIUTWEWSA-N -1 3 436.504 4.771 1 0 IJAFHM Nc1ccc([N-]S(=O)(=O)c2ccccc2)c(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 ZINC000095578939 563186858 /nfs/dbraw/zinc/18/68/58/563186858.db2.gz POKMFTRMOKZDQD-UHFFFAOYSA-N -1 3 441.516 4.675 1 0 IJAFHM CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc([O-])c(Cl)c2)CC1 ZINC000095665440 563194392 /nfs/dbraw/zinc/19/43/92/563194392.db2.gz AYJKPBTXOIHUFT-UHFFFAOYSA-N -1 3 430.976 4.575 3 0 IJAFHM COc1ccccc1[C@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 ZINC000096177222 563196442 /nfs/dbraw/zinc/19/64/42/563196442.db2.gz LMQYOZHEGQIRAZ-QHCPKHFHSA-N -1 3 443.503 4.698 1 0 IJAFHM CCCCc1nc(-c2cnccn2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001543148 562922741 /nfs/dbraw/zinc/92/27/41/562922741.db2.gz HSZKOTDGDKPKSS-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM CCCCc1nc(-c2cnccn2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001543148 562922742 /nfs/dbraw/zinc/92/27/42/562922742.db2.gz HSZKOTDGDKPKSS-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM O=[S@](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[n-]1 ZINC000003796064 562938151 /nfs/dbraw/zinc/93/81/51/562938151.db2.gz OHBGPJICBZJSJW-LJAQVGFWSA-N -1 3 437.468 4.925 1 0 IJAFHM COc1ccc(-c2scc3nc([S@@](=O)Cc4ncc(C)c(OC)c4C)[n-]c32)cc1 ZINC000013448903 562987148 /nfs/dbraw/zinc/98/71/48/562987148.db2.gz FKGWLMFXZDTKAN-GDLZYMKVSA-N -1 3 427.551 4.628 1 0 IJAFHM COc1ccc(-c2scc3[n-]c([S@@](=O)Cc4ncc(C)c(OC)c4C)nc32)cc1 ZINC000013448903 562987150 /nfs/dbraw/zinc/98/71/50/562987150.db2.gz FKGWLMFXZDTKAN-GDLZYMKVSA-N -1 3 427.551 4.628 1 0 IJAFHM CCOCCn1cc(C2CCN(Cc3ccc(OCC(=O)[O-])cc3)CC2)c2ccccc21 ZINC000013586277 562995217 /nfs/dbraw/zinc/99/52/17/562995217.db2.gz SKBJEXJAGCSGRL-UHFFFAOYSA-N -1 3 436.552 4.521 1 0 IJAFHM CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2ccccc2[n+]1[O-] ZINC000013832522 563011341 /nfs/dbraw/zinc/01/13/41/563011341.db2.gz SRAFLNLMKHUVQK-UHFFFAOYSA-N -1 3 438.491 4.850 1 0 IJAFHM CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2ccccc2[n+]1[O-] 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CCCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)OC ZINC000013826890 563010595 /nfs/dbraw/zinc/01/05/95/563010595.db2.gz QYIWQDZBBVGRJX-UHFFFAOYSA-N -1 3 443.507 4.555 1 0 IJAFHM COC(=O)N/C=C/CC[C@@H](C)c1cc([O-])c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 ZINC000028952584 563069877 /nfs/dbraw/zinc/06/98/77/563069877.db2.gz ANZRWERSHDYRCR-YLYBGLGESA-N -1 3 446.544 4.521 1 0 IJAFHM CCC[C@@H]1N(C)c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222150 563092240 /nfs/dbraw/zinc/09/22/40/563092240.db2.gz GTNGNNPKRUCYMV-XMMPIXPASA-N -1 3 438.535 4.752 1 0 IJAFHM CCC[C@@H]1N(C)c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222150 563092241 /nfs/dbraw/zinc/09/22/41/563092241.db2.gz GTNGNNPKRUCYMV-XMMPIXPASA-N -1 3 438.535 4.752 1 0 IJAFHM O=c1c2c(ccnc2C(F)(F)F)nc(-c2ccccc2[O-])n1CCc1ccccc1F ZINC000043074186 563118155 /nfs/dbraw/zinc/11/81/55/563118155.db2.gz UXVNEVFBPDJYJO-UHFFFAOYSA-N -1 3 429.373 4.565 1 0 IJAFHM COc1ccccc1[C@H]1c2c(n[n-]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cc1 ZINC000096177226 563196427 /nfs/dbraw/zinc/19/64/27/563196427.db2.gz WERHYZDXUWDKJM-QHCPKHFHSA-N -1 3 443.503 4.698 1 0 IJAFHM CCCCc1nc(-c2ncccn2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001543145 562922737 /nfs/dbraw/zinc/92/27/37/562922737.db2.gz MDAJOMODUFCLIQ-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM CCCCc1nc(-c2ncccn2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001543145 562922738 /nfs/dbraw/zinc/92/27/38/562922738.db2.gz MDAJOMODUFCLIQ-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM Cn1cnc(NCc2ccncc2)c1-c1nnc([N-]c2ccc(Cc3ccccc3)cc2)o1 ZINC000028571785 563059378 /nfs/dbraw/zinc/05/93/78/563059378.db2.gz YISGFDLHKCIHAA-UHFFFAOYSA-N -1 3 437.507 4.812 1 0 IJAFHM CCCc1nc2c(n1COc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CCCC2 ZINC000029345288 563078660 /nfs/dbraw/zinc/07/86/60/563078660.db2.gz KSUHUULTTOWAAY-UHFFFAOYSA-N -1 3 442.523 4.628 1 0 IJAFHM CCCc1nc2c(n1COc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CCCC2 ZINC000029345288 563078661 /nfs/dbraw/zinc/07/86/61/563078661.db2.gz KSUHUULTTOWAAY-UHFFFAOYSA-N -1 3 442.523 4.628 1 0 IJAFHM CCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040411171 563101736 /nfs/dbraw/zinc/10/17/36/563101736.db2.gz GELZVGNBCKFKDZ-UHFFFAOYSA-N -1 3 439.309 4.558 1 0 IJAFHM O=C([O-])C1CCN([C@@H]2CC[C@@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)CC1 ZINC000064390552 563152820 /nfs/dbraw/zinc/15/28/20/563152820.db2.gz OSWDQWCAAIWPDM-MZNJEOGPSA-N -1 3 425.912 4.916 1 0 IJAFHM COCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)[O-])c3)CC2)c2ccc(F)cc21 ZINC000003819761 562938782 /nfs/dbraw/zinc/93/87/82/562938782.db2.gz FLBZQKOWWVQHOV-UHFFFAOYSA-N -1 3 440.515 4.513 1 0 IJAFHM CCc1cc(OCc2ccc(-c3cc(OC)ccc3-c3nnn[n-]3)cc2)c2c(n1)CCCC2 ZINC000026577141 563033880 /nfs/dbraw/zinc/03/38/80/563033880.db2.gz BKHWDDDMMAKADX-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM CCc1cc(OCc2ccc(-c3cc(OC)ccc3-c3nn[n-]n3)cc2)c2c(n1)CCCC2 ZINC000026577141 563033881 /nfs/dbraw/zinc/03/38/81/563033881.db2.gz BKHWDDDMMAKADX-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958285 563070533 /nfs/dbraw/zinc/07/05/33/563070533.db2.gz RYOSBPSDNKVABZ-UHFFFAOYSA-N -1 3 429.925 4.695 1 0 IJAFHM CC(C)(C)[C@@H](O)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029229641 563076924 /nfs/dbraw/zinc/07/69/24/563076924.db2.gz BXSRUDNNNKMNFU-HNNXBMFYSA-N -1 3 425.432 4.748 1 0 IJAFHM O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(O)c3)nn2)ccc1[O-] ZINC000053242782 563141499 /nfs/dbraw/zinc/14/14/99/563141499.db2.gz OUQFEARNOSTDRV-UHFFFAOYSA-N -1 3 440.381 4.617 1 0 IJAFHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 ZINC000064527637 563154576 /nfs/dbraw/zinc/15/45/76/563154576.db2.gz RCVVBNJBXSRVNC-UHFFFAOYSA-N -1 3 436.320 4.679 1 0 IJAFHM CCCCc1nc2ccccc2[n+]([O-])c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001540852 562922629 /nfs/dbraw/zinc/92/26/29/562922629.db2.gz WQXCHYJYDHENOZ-UHFFFAOYSA-N -1 3 438.491 4.850 1 0 IJAFHM CCCCc1nc2ccccc2[n+]([O-])c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001540852 562922630 /nfs/dbraw/zinc/92/26/30/562922630.db2.gz WQXCHYJYDHENOZ-UHFFFAOYSA-N -1 3 438.491 4.850 1 0 IJAFHM CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001552334 562922939 /nfs/dbraw/zinc/92/29/39/562922939.db2.gz UBQWVSHGGMIXLR-UHFFFAOYSA-N -1 3 436.519 4.635 1 0 IJAFHM CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001552334 562922940 /nfs/dbraw/zinc/92/29/40/562922940.db2.gz UBQWVSHGGMIXLR-UHFFFAOYSA-N -1 3 436.519 4.635 1 0 IJAFHM CCCc1nc(C(C)(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003806123 562938336 /nfs/dbraw/zinc/93/83/36/562938336.db2.gz LLUTXINHLZVHCX-UHFFFAOYSA-N -1 3 428.540 4.841 1 0 IJAFHM CCCc1nc(C(C)(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003806123 562938338 /nfs/dbraw/zinc/93/83/38/562938338.db2.gz LLUTXINHLZVHCX-UHFFFAOYSA-N -1 3 428.540 4.841 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H](Cc1nnn[n-]1)c1ccccc1-2 ZINC000026502557 563032765 /nfs/dbraw/zinc/03/27/65/563032765.db2.gz MCLFUORIBBLQQZ-HXUWFJFHSA-N -1 3 446.942 4.608 1 0 IJAFHM CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H](Cc1nn[n-]n1)c1ccccc1-2 ZINC000026502557 563032766 /nfs/dbraw/zinc/03/27/66/563032766.db2.gz MCLFUORIBBLQQZ-HXUWFJFHSA-N -1 3 446.942 4.608 1 0 IJAFHM COc1cc(-c2nnn[n-]2)ccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000028218644 563051643 /nfs/dbraw/zinc/05/16/43/563051643.db2.gz MBYFCBOXXMTLFD-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM COc1cc(-c2nn[n-]n2)ccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000028218644 563051645 /nfs/dbraw/zinc/05/16/45/563051645.db2.gz MBYFCBOXXMTLFD-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM O=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3cnc4ccccc43)cc([O-])c12 ZINC000040976636 563115367 /nfs/dbraw/zinc/11/53/67/563115367.db2.gz NYPWWBWZRWTAHP-UHFFFAOYSA-N -1 3 428.444 4.690 1 0 IJAFHM CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1 ZINC000045167834 563122428 /nfs/dbraw/zinc/12/24/28/563122428.db2.gz GNFUTWQIBJQXNX-IBGZPJMESA-N -1 3 435.351 4.887 1 0 IJAFHM CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c([N-]S(C)(=O)=O)c(C3CC3)c2)cc1 ZINC000045350130 563132191 /nfs/dbraw/zinc/13/21/91/563132191.db2.gz REJIDSXZEBXRNG-UHFFFAOYSA-N -1 3 446.588 4.621 1 0 IJAFHM N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc([N-]c2nccc(C(F)(F)F)n2)n1 ZINC000061926244 563149912 /nfs/dbraw/zinc/14/99/12/563149912.db2.gz DRDVQMIHMJPJLH-LLVKDONJSA-N -1 3 433.381 4.957 3 0 IJAFHM O=C([O-])C1CCN([C@@H]2CC[C@@]3(C2)c2ccccc2Sc2ccc(F)cc2C3=O)CC1 ZINC000064446720 563153127 /nfs/dbraw/zinc/15/31/27/563153127.db2.gz GSUXFSXZSCBDQK-MZNJEOGPSA-N -1 3 425.525 4.760 1 0 IJAFHM Cc1cc(O)c(C)c([O-])c1C(=O)N1CCc2c3ccccc3n(Cc3ccc(O)cc3)c2C1 ZINC000014946257 563015402 /nfs/dbraw/zinc/01/54/02/563015402.db2.gz BZVRVXDHDUXYOD-UHFFFAOYSA-N -1 3 442.515 4.622 1 0 IJAFHM CCCc1nc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027744710 563046559 /nfs/dbraw/zinc/04/65/59/563046559.db2.gz ZYENBZCBSVQIOG-UHFFFAOYSA-N -1 3 428.540 4.742 1 0 IJAFHM CCCc1nc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027744710 563046560 /nfs/dbraw/zinc/04/65/60/563046560.db2.gz ZYENBZCBSVQIOG-UHFFFAOYSA-N -1 3 428.540 4.742 1 0 IJAFHM CCCc1c(O[C@H](C)CC[C@H](C)Oc2ccc(-c3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000028395464 563054605 /nfs/dbraw/zinc/05/46/05/563054605.db2.gz LZULPCCPFCYJLQ-JKSUJKDBSA-N -1 3 438.528 4.742 1 0 IJAFHM CCCc1c(O[C@H](C)CC[C@H](C)Oc2ccc(-c3nn[n-]n3)cc2)ccc(C(C)=O)c1O ZINC000028395464 563054607 /nfs/dbraw/zinc/05/46/07/563054607.db2.gz LZULPCCPFCYJLQ-JKSUJKDBSA-N -1 3 438.528 4.742 1 0 IJAFHM O=C(Nc1ccccc1[O-])c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 ZINC000040423865 563102822 /nfs/dbraw/zinc/10/28/22/563102822.db2.gz XHQMYSRYYMEOCL-UHFFFAOYSA-N -1 3 431.427 4.766 1 0 IJAFHM CC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[n-]3)cc2)C1 ZINC000095578571 563186768 /nfs/dbraw/zinc/18/67/68/563186768.db2.gz WWFTWZCLJUHLBP-LJQANCHMSA-N -1 3 440.503 4.707 1 0 IJAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nnn[n-]3)CCCCC2)cc1 ZINC000013725528 563001303 /nfs/dbraw/zinc/00/13/03/563001303.db2.gz WTYFVDTUGDZIQC-UHFFFAOYSA-N -1 3 440.979 4.808 1 0 IJAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[n-]n3)CCCCC2)cc1 ZINC000013725528 563001305 /nfs/dbraw/zinc/00/13/05/563001305.db2.gz WTYFVDTUGDZIQC-UHFFFAOYSA-N -1 3 440.979 4.808 1 0 IJAFHM COC(=O)N/C=C/CC[C@H](C)c1cc([O-])c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 ZINC000028952585 563069868 /nfs/dbraw/zinc/06/98/68/563069868.db2.gz ANZRWERSHDYRCR-JZTQIZPSSA-N -1 3 446.544 4.521 1 0 IJAFHM CN(CCOc1ccc(-c2ccccc2Cl)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958280 563070552 /nfs/dbraw/zinc/07/05/52/563070552.db2.gz IIULDAWPHJDHLS-UHFFFAOYSA-N -1 3 429.925 4.695 1 0 IJAFHM CN1CCN(Cc2nc(-c3ccc4c(c3)nccc4Nc3ccc(F)c([O-])c3)cs2)CC1 ZINC000045168173 563122591 /nfs/dbraw/zinc/12/25/91/563122591.db2.gz DCMVTZUJRBHFAS-UHFFFAOYSA-N -1 3 449.555 4.694 1 0 IJAFHM O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2[O-])c1)[C@@H](O)c1ccccc1 ZINC000101405106 581102119 /nfs/dbraw/zinc/10/21/19/581102119.db2.gz WBNALPRJYICFIM-SANMLTNESA-N -1 3 449.510 4.904 1 0 IJAFHM CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001551899 562922865 /nfs/dbraw/zinc/92/28/65/562922865.db2.gz RHWLMJVCTQINJS-UHFFFAOYSA-N -1 3 438.535 4.767 1 0 IJAFHM CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001551899 562922866 /nfs/dbraw/zinc/92/28/66/562922866.db2.gz RHWLMJVCTQINJS-UHFFFAOYSA-N -1 3 438.535 4.767 1 0 IJAFHM CCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)[O-])c3)CC2)c2ccccc21 ZINC000003819753 562938828 /nfs/dbraw/zinc/93/88/28/562938828.db2.gz UVOPLTUACIQBLB-UHFFFAOYSA-N -1 3 436.552 4.764 1 0 IJAFHM O=[S@@](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[n-]1 ZINC000013448771 562987118 /nfs/dbraw/zinc/98/71/18/562987118.db2.gz OHBGPJICBZJSJW-GDLZYMKVSA-N -1 3 437.468 4.925 1 0 IJAFHM C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2Oc2ccccc2)C[C@@H](C)N1 ZINC000013611173 562997765 /nfs/dbraw/zinc/99/77/65/562997765.db2.gz UGRVOQTWOUGIQD-QZTJIDSGSA-N -1 3 445.519 4.616 1 0 IJAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ccc(-n3ccnc3)cc1)C2 ZINC000013613010 562998148 /nfs/dbraw/zinc/99/81/48/562998148.db2.gz ZCEJGYXDDZGNNQ-HHHXNRCGSA-N -1 3 446.510 4.758 1 0 IJAFHM FC(F)(F)Oc1cccc([N-]c2nnc(-c3cnccc3CCc3ccncc3)o2)c1 ZINC000014946600 563015458 /nfs/dbraw/zinc/01/54/58/563015458.db2.gz HZJASZWFBBZCMA-UHFFFAOYSA-N -1 3 427.386 4.954 1 0 IJAFHM C[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NC1CCCCC1 ZINC000045323434 563130692 /nfs/dbraw/zinc/13/06/92/563130692.db2.gz GPQAPRCUBPGOJW-ZDUSSCGKSA-N -1 3 435.351 4.933 1 0 IJAFHM O=C([O-])C1CCN([C@H]2CC[C@@]3(C2)c2ccccc2Sc2ccc(F)cc2C3=O)CC1 ZINC000064446716 563153103 /nfs/dbraw/zinc/15/31/03/563153103.db2.gz GSUXFSXZSCBDQK-BXKMTCNYSA-N -1 3 425.525 4.760 1 0 IJAFHM O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncccc1[O-])CC2 ZINC000084711529 563177596 /nfs/dbraw/zinc/17/75/96/563177596.db2.gz NTCIRXMEJKSXTD-UHFFFAOYSA-N -1 3 436.515 4.548 1 0 IJAFHM CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C(C)C)c(=O)[n-]2)c1 ZINC000096273769 563196918 /nfs/dbraw/zinc/19/69/18/563196918.db2.gz IIRZQDPTTCHBRH-UHFFFAOYSA-N -1 3 442.537 4.543 1 0 IJAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2 ZINC000012360863 562981763 /nfs/dbraw/zinc/98/17/63/562981763.db2.gz YFLMNOXPPJOBCJ-SANMLTNESA-N -1 3 448.482 4.552 1 0 IJAFHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000013936362 563014016 /nfs/dbraw/zinc/01/40/16/563014016.db2.gz AVMUVLRWHODDMT-UHFFFAOYSA-N -1 3 447.969 4.958 1 0 IJAFHM CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(C[NH+](CC)CC)cc1 ZINC000014974866 563016821 /nfs/dbraw/zinc/01/68/21/563016821.db2.gz AEZSTVRHWTURDU-UHFFFAOYSA-N -1 3 443.931 4.665 1 0 IJAFHM CC[C@@H](Nc1nsnc1[N-]c1cccc(C(=O)N(C)C)c1O)c1cc(F)cc(F)c1 ZINC000040873647 563109210 /nfs/dbraw/zinc/10/92/10/563109210.db2.gz VYNNVKYGDFKCFE-OAHLLOKOSA-N -1 3 433.484 4.531 1 0 IJAFHM CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1[O-])c1cc(F)cc(F)c1 ZINC000040873647 563109211 /nfs/dbraw/zinc/10/92/11/563109211.db2.gz VYNNVKYGDFKCFE-OAHLLOKOSA-N -1 3 433.484 4.531 1 0 IJAFHM C[C@@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NC1CCCCC1 ZINC000045323437 563130679 /nfs/dbraw/zinc/13/06/79/563130679.db2.gz GPQAPRCUBPGOJW-CYBMUJFWSA-N -1 3 435.351 4.933 1 0 IJAFHM CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2ccccc2[n+]1[O-] ZINC000001540860 562922682 /nfs/dbraw/zinc/92/26/82/562922682.db2.gz VFSBBJXSKRSCGM-UHFFFAOYSA-N -1 3 436.519 4.649 1 0 IJAFHM CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2ccccc2[n+]1[O-] ZINC000001540860 562922683 /nfs/dbraw/zinc/92/26/83/562922683.db2.gz VFSBBJXSKRSCGM-UHFFFAOYSA-N -1 3 436.519 4.649 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(=Cc2nnn[n-]2)c2ccccc2)cc1 ZINC000013756134 563004388 /nfs/dbraw/zinc/00/43/88/563004388.db2.gz BYOLENWSPREVDN-JCMHNJIXSA-N -1 3 435.535 4.761 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(=Cc2nn[n-]n2)c2ccccc2)cc1 ZINC000013756134 563004390 /nfs/dbraw/zinc/00/43/90/563004390.db2.gz BYOLENWSPREVDN-JCMHNJIXSA-N -1 3 435.535 4.761 1 0 IJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1OC(C)=O ZINC000013832861 563011641 /nfs/dbraw/zinc/01/16/41/563011641.db2.gz QCNCNMYLTRTMBM-UHFFFAOYSA-N -1 3 442.523 4.661 1 0 IJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1OC(C)=O ZINC000013832861 563011642 /nfs/dbraw/zinc/01/16/42/563011642.db2.gz QCNCNMYLTRTMBM-UHFFFAOYSA-N -1 3 442.523 4.661 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)[C@H](Cc1nnn[n-]1)c1ccccc1-2 ZINC000027743526 563046550 /nfs/dbraw/zinc/04/65/50/563046550.db2.gz DYYWUYUUDYPWON-JOCHJYFZSA-N -1 3 435.535 4.527 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)[C@H](Cc1nn[n-]n1)c1ccccc1-2 ZINC000027743526 563046551 /nfs/dbraw/zinc/04/65/51/563046551.db2.gz DYYWUYUUDYPWON-JOCHJYFZSA-N -1 3 435.535 4.527 1 0 IJAFHM CCC(=O)O[C@@H](CC)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1 ZINC000029240841 563077097 /nfs/dbraw/zinc/07/70/97/563077097.db2.gz CFKYFFDMJGRDOR-AWEZNQCLSA-N -1 3 447.413 4.599 1 0 IJAFHM COCCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040421819 563102353 /nfs/dbraw/zinc/10/23/53/563102353.db2.gz MXVRLIJSNHJYSJ-UHFFFAOYSA-N -1 3 434.879 4.741 1 0 IJAFHM N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc([N-]c2nccc(C(F)(F)F)n2)n1 ZINC000061926243 563149900 /nfs/dbraw/zinc/14/99/00/563149900.db2.gz DRDVQMIHMJPJLH-NSHDSACASA-N -1 3 433.381 4.957 3 0 IJAFHM CCCCc1nc(-c2cncnc2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001543146 562922767 /nfs/dbraw/zinc/92/27/67/562922767.db2.gz OUTDEZDKZPHSNQ-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM CCCCc1nc(-c2cncnc2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001543146 562922768 /nfs/dbraw/zinc/92/27/68/562922768.db2.gz OUTDEZDKZPHSNQ-UHFFFAOYSA-N -1 3 436.523 4.578 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)[C@@H](Cc1nnn[n-]1)c1ccccc1-2 ZINC000027743519 563046628 /nfs/dbraw/zinc/04/66/28/563046628.db2.gz DYYWUYUUDYPWON-QFIPXVFZSA-N -1 3 435.535 4.527 1 0 IJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)[C@@H](Cc1nn[n-]n1)c1ccccc1-2 ZINC000027743519 563046630 /nfs/dbraw/zinc/04/66/30/563046630.db2.gz DYYWUYUUDYPWON-QFIPXVFZSA-N -1 3 435.535 4.527 1 0 IJAFHM CN(CCOc1ccc(-c2cccc(Cl)c2)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958283 563070536 /nfs/dbraw/zinc/07/05/36/563070536.db2.gz XPLJBOAKCDPYPJ-UHFFFAOYSA-N -1 3 429.925 4.695 1 0 IJAFHM CC(C)Cc1ccc(CN2CC[C@@H]([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 ZINC000028959595 563070653 /nfs/dbraw/zinc/07/06/53/563070653.db2.gz GQIBVADLCVTCPJ-LJQANCHMSA-N -1 3 441.424 4.745 1 0 IJAFHM CCCc1ccc(C2=CCN(CCOc3ccc(C[C@@H](OCC)C(=O)[O-])cc3)CC2)cc1 ZINC000045495823 563134420 /nfs/dbraw/zinc/13/44/20/563134420.db2.gz HTOLVGPPGULDBD-AREMUKBSSA-N -1 3 437.580 4.839 1 0 IJAFHM O=C([O-])[C@@H]1CCCN([C@@H]2CC[C@@]3(C2)c2ccccc2Oc2ccc(Cl)cc2C3=O)C1 ZINC000064446725 563153153 /nfs/dbraw/zinc/15/31/53/563153153.db2.gz AOSLQNBDHSOLAE-PNIPZHNDSA-N -1 3 425.912 4.916 1 0 IJAFHM C[C@@H](C(=O)NCc1ccc(C2CCCCC2)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073240456 563171281 /nfs/dbraw/zinc/17/12/81/563171281.db2.gz BIUPXCVGRCQZHA-MRXNPFEDSA-N -1 3 432.561 4.665 1 0 IJAFHM COc1ccc(CN(C)C(=O)c2cc3c(cc2[O-])n[nH]c3Cc2cccc(Cl)c2)cc1 ZINC000084710227 563177325 /nfs/dbraw/zinc/17/73/25/563177325.db2.gz CDUSWPZAZNYPIC-UHFFFAOYSA-N -1 3 435.911 4.794 1 0 IJAFHM COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(Cl)c4)[nH][n-]c-3cc2=O)cc1 ZINC000084710227 563177327 /nfs/dbraw/zinc/17/73/27/563177327.db2.gz CDUSWPZAZNYPIC-UHFFFAOYSA-N -1 3 435.911 4.794 1 0 IJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@H](c3ccc(Br)cc3)C2)cc1C ZINC000095572042 563184704 /nfs/dbraw/zinc/18/47/04/563184704.db2.gz PKMJAEQVCSVHGQ-SFHVURJKSA-N -1 3 428.355 4.846 1 0 IJAFHM Cc1nn(C(=O)Cc2ccccc2)c2c1[C@H](c1ccc3ccccc3c1[O-])SC(=N)N2 ZINC000005851584 562945235 /nfs/dbraw/zinc/94/52/35/562945235.db2.gz VRZRQCHRPCGIAL-QFIPXVFZSA-N -1 3 428.517 4.716 1 0 IJAFHM O=S(=O)([N-]c1c(Br)cc(Br)c2cccnc21)C1CCCCC1 ZINC000013815854 563009246 /nfs/dbraw/zinc/00/92/46/563009246.db2.gz ACBFTZHSQCSEMH-UHFFFAOYSA-N -1 3 448.180 4.834 1 0 IJAFHM Cc1nn(C(=O)Cc2ccccc2)c2c1[C@@H](c1ccc3ccccc3c1[O-])SC(=N)N2 ZINC000017221751 563021755 /nfs/dbraw/zinc/02/17/55/563021755.db2.gz VRZRQCHRPCGIAL-JOCHJYFZSA-N -1 3 428.517 4.716 1 0 IJAFHM N[C@H](CCC(=O)[O-])C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc21 ZINC000025984644 563028076 /nfs/dbraw/zinc/02/80/76/563028076.db2.gz FDOQZTHOZSRANS-RUZDIDTESA-N -1 3 426.516 4.714 1 0 IJAFHM CCCCn1nc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c2cccnc21 ZINC000029052385 563073116 /nfs/dbraw/zinc/07/31/16/563073116.db2.gz NLLLHDYGVUXTQW-UHFFFAOYSA-N -1 3 425.496 4.658 1 0 IJAFHM CCCCn1nc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c2cccnc21 ZINC000029052385 563073118 /nfs/dbraw/zinc/07/31/18/563073118.db2.gz NLLLHDYGVUXTQW-UHFFFAOYSA-N -1 3 425.496 4.658 1 0 IJAFHM O=C([O-])C1CCN([C@H]2CC[C@]3(C2)c2ccccc2Sc2ccc(F)cc2C3=O)CC1 ZINC000064446714 563153105 /nfs/dbraw/zinc/15/31/05/563153105.db2.gz GSUXFSXZSCBDQK-XDHUDOTRSA-N -1 3 425.525 4.760 1 0 IJAFHM COc1cccc(-c2cc(C(=O)Nc3cc4ccc([O-])c(C)c4oc3=O)ccc2OC)c1 ZINC000072172043 563165011 /nfs/dbraw/zinc/16/50/11/563165011.db2.gz VAVDHMVVCVYEIY-UHFFFAOYSA-N -1 3 431.444 4.744 1 0 IJAFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)[O-])=N1 ZINC000095921046 563195052 /nfs/dbraw/zinc/19/50/52/563195052.db2.gz LZMNPXMCRBRYAN-HNNXBMFYSA-N -1 3 441.778 4.531 1 0 in-vitro IJAFHM FC(F)(F)Oc1cccc([N-]c2nnc(-c3cccnc3CCc3ccncc3)o2)c1 ZINC000014946598 563015465 /nfs/dbraw/zinc/01/54/65/563015465.db2.gz VLUCBUHWQQGWFO-UHFFFAOYSA-N -1 3 427.386 4.954 1 0 IJAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)c(OC)c2)c2c(n1)CCCC2 ZINC000026576247 563033611 /nfs/dbraw/zinc/03/36/11/563033611.db2.gz BJFAUSLSIQXIQM-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)c(OC)c2)c2c(n1)CCCC2 ZINC000026576247 563033612 /nfs/dbraw/zinc/03/36/12/563033612.db2.gz BJFAUSLSIQXIQM-UHFFFAOYSA-N -1 3 441.535 4.958 1 0 IJAFHM COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nnn[n-]2)c1 ZINC000028218037 563051671 /nfs/dbraw/zinc/05/16/71/563051671.db2.gz MZBSHUCERGHDIA-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nn[n-]n2)c1 ZINC000028218037 563051672 /nfs/dbraw/zinc/05/16/72/563051672.db2.gz MZBSHUCERGHDIA-UHFFFAOYSA-N -1 3 439.475 4.582 1 0 IJAFHM