smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810260 562928654 /nfs/dbraw/zinc/92/86/54/562928654.db2.gz QFAQRVOFZAGAIX-DIJOXEGBSA-N 0 3 491.473 6.227 1 10 JKCFHN CC(C)CN1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607746 562979058 /nfs/dbraw/zinc/97/90/58/562979058.db2.gz KOYKOWFMIFLPJS-LJAQVGFWSA-N 0 3 457.618 5.028 1 10 JKCFHN COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000013757077 562988845 /nfs/dbraw/zinc/98/88/45/562988845.db2.gz VEDSMTGXXDIVMG-DNQXCXABSA-N 0 3 456.995 5.652 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1[O-] ZINC000020598460 563016235 /nfs/dbraw/zinc/01/62/35/563016235.db2.gz KIPQVXSHESCJAB-JOCHJYFZSA-N 0 3 452.558 5.299 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1[O-] ZINC000020598460 563016236 /nfs/dbraw/zinc/01/62/36/563016236.db2.gz KIPQVXSHESCJAB-JOCHJYFZSA-N 0 3 452.558 5.299 1 10 JKCFHN O=c1c(CN2CCCCC2)cc(Cc2cc(C[NH+]3CCCCC3)c([O-])c3ncccc23)c2cc[nH]cc1-2 ZINC000026477500 563028133 /nfs/dbraw/zinc/02/81/33/563028133.db2.gz WJEZXIYONPULSN-UHFFFAOYSA-N 0 3 496.655 5.757 1 10 in-vivo JKCFHN CC(C)(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc([O-])c(C[NH+]2CCCCCC2)c1 ZINC000026499322 563028965 /nfs/dbraw/zinc/02/89/65/563028965.db2.gz GHZGEEOGCPBASL-UHFFFAOYSA-N 0 3 450.667 6.176 1 10 in-vivo JKCFHN CCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000026837280 563036620 /nfs/dbraw/zinc/03/66/20/563036620.db2.gz YBTBEGDYKPMCQZ-UHFFFAOYSA-N 0 3 461.587 6.005 1 10 JKCFHN CCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc32)c(OC)c1)S(C)(=O)=O ZINC000026837821 563036656 /nfs/dbraw/zinc/03/66/56/563036656.db2.gz UJGIHJZSCMQKOC-UHFFFAOYSA-N 0 3 463.559 5.151 1 10 JKCFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(NC(=O)c4ccccc4)cc32)cc1 ZINC000026842228 563036829 /nfs/dbraw/zinc/03/68/29/563036829.db2.gz XEJCBAFWLRFDAD-UHFFFAOYSA-N 0 3 482.565 5.755 1 10 JKCFHN CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc32)c(OC)c1)S(C)(=O)=O ZINC000026843378 563036905 /nfs/dbraw/zinc/03/69/05/563036905.db2.gz QAJYGKIEXXULPF-UHFFFAOYSA-N 0 3 477.586 5.541 1 10 JKCFHN COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2c(C)cccc21 ZINC000026846499 563037086 /nfs/dbraw/zinc/03/70/86/563037086.db2.gz XGFCKJQTOWLCGI-UHFFFAOYSA-N 0 3 484.581 5.832 1 10 JKCFHN CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026935739 563037456 /nfs/dbraw/zinc/03/74/56/563037456.db2.gz KXEORRSEHQLIEB-UHFFFAOYSA-N 0 3 497.580 6.147 1 10 JKCFHN CSc1nc(CO)c(CO)n1CCCc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000027525461 563045475 /nfs/dbraw/zinc/04/54/75/563045475.db2.gz QIQYXVWFCQPUBV-UHFFFAOYSA-N 0 3 484.625 5.667 1 10 JKCFHN Cc1cccc2c1nc1ccccc1c2Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000028005889 563054512 /nfs/dbraw/zinc/05/45/12/563054512.db2.gz UOZHJEJNGRXZMR-UHFFFAOYSA-N 0 3 454.555 5.823 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2c(F)cccc2F)c1[O-] ZINC000028011585 563054748 /nfs/dbraw/zinc/05/47/48/563054748.db2.gz JZISEFRATBTTJW-UHFFFAOYSA-N 0 3 467.947 7.124 1 10 JKCFHN CC[C@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028014454 563054987 /nfs/dbraw/zinc/05/49/87/563054987.db2.gz UJMTZYHYSSPHTO-INIZCTEOSA-N 0 3 482.411 6.784 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc3ccccc32)c1[O-] ZINC000028014478 563055004 /nfs/dbraw/zinc/05/50/04/563055004.db2.gz NSDXJTFUICPXEB-UHFFFAOYSA-N 0 3 498.026 7.238 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2OC)c1[O-] ZINC000028019438 563055258 /nfs/dbraw/zinc/05/52/58/563055258.db2.gz VFHHIVLGWBASTM-UHFFFAOYSA-N 0 3 461.993 6.855 1 10 JKCFHN CC[C@@H](C)N(C)CC[C@@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570287 563070697 /nfs/dbraw/zinc/07/06/97/563070697.db2.gz XNDSHIYZGZDYEB-JCQPUDPBSA-N 0 3 452.353 5.579 1 10 JKCFHN c1ccc2c(c1)nccc2NCCCCOc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000032130655 563109525 /nfs/dbraw/zinc/10/95/25/563109525.db2.gz GSILVIRHZQJUGG-UHFFFAOYSA-N 0 3 484.603 7.951 1 10 JKCFHN CC(C)(C)[NH2+]Cc1c([O-])cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(C(F)(F)F)cc1 ZINC000035259261 563119634 /nfs/dbraw/zinc/11/96/34/563119634.db2.gz AFALSMYUVKDYKE-UHFFFAOYSA-N 0 3 499.964 7.911 1 10 JKCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1 ZINC000045189292 563175194 /nfs/dbraw/zinc/17/51/94/563175194.db2.gz KERSMJAUCPOILR-UHFFFAOYSA-N 0 3 487.591 5.894 1 10 JKCFHN [O-]c1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@H](c4ccccc4)C3)nc2)cc1 ZINC000045189739 563175294 /nfs/dbraw/zinc/17/52/94/563175294.db2.gz UPHCQMNFOMSWDY-SANMLTNESA-N 0 3 450.586 5.523 1 10 JKCFHN COc1cccc(C[NH+]2CCC(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[O-] ZINC000045303050 563186984 /nfs/dbraw/zinc/18/69/84/563186984.db2.gz ZWYITANMPONUQY-MUUNZHRXSA-N 0 3 466.021 6.463 1 10 JKCFHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2cccs2)CC1 ZINC000045320014 563187922 /nfs/dbraw/zinc/18/79/22/563187922.db2.gz FFFDZPTWUWYQNG-UHFFFAOYSA-N 0 3 450.995 5.721 1 10 JKCFHN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1 ZINC000045484849 563195491 /nfs/dbraw/zinc/19/54/91/563195491.db2.gz VPMWQOKKWCSVRV-LJAQVGFWSA-N 0 3 470.657 5.334 1 10 JKCFHN CC/C(=C(/CC)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000059686632 563209154 /nfs/dbraw/zinc/20/91/54/563209154.db2.gz IESPFZIEDQADLM-QVIHXGFCSA-N 0 3 490.732 7.673 1 10 JKCFHN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1 ZINC000002004683 562924414 /nfs/dbraw/zinc/92/44/14/562924414.db2.gz LFOIUTFFTRKVSX-UHFFFAOYSA-N 0 3 462.575 5.632 1 10 JKCFHN O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl ZINC000012502758 562960398 /nfs/dbraw/zinc/96/03/98/562960398.db2.gz YAWZIQKDHQIHOS-UHFFFAOYSA-N 0 3 489.353 5.710 1 10 in-vivo JKCFHN CCN(CC)c1ccc([C@@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000013488443 562968274 /nfs/dbraw/zinc/96/82/74/562968274.db2.gz XPGJLLTWODTDLV-AREMUKBSSA-N 0 3 483.578 6.066 1 10 JKCFHN CC(C)N1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587763 562977385 /nfs/dbraw/zinc/97/73/85/562977385.db2.gz XBWMRXMRRVBWML-PMERELPUSA-N 0 3 452.598 5.306 1 10 JKCFHN Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1 ZINC000013607757 562979028 /nfs/dbraw/zinc/97/90/28/562979028.db2.gz JJRHZGGFNFBSQM-SSEXGKCCSA-N 0 3 469.629 5.315 1 10 JKCFHN Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1 ZINC000013607755 562979031 /nfs/dbraw/zinc/97/90/31/562979031.db2.gz JJRHZGGFNFBSQM-PMERELPUSA-N 0 3 469.629 5.315 1 10 JKCFHN Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671963 562982637 /nfs/dbraw/zinc/98/26/37/562982637.db2.gz DVNOJAJYFIOGBD-SEKNRTTHSA-N 0 3 484.522 5.280 1 10 JKCFHN COc1ccc([C@@H]2Sc3cc(Cl)ccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760869 562989567 /nfs/dbraw/zinc/98/95/67/562989567.db2.gz OSISQQVSAMPYEA-ZEQRLZLVSA-N 0 3 456.995 5.652 1 10 JKCFHN COc1ccc(N2CCN(CC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861716 563002616 /nfs/dbraw/zinc/00/26/16/563002616.db2.gz LDDSHOSYEDBQET-AREMUKBSSA-N 0 3 470.535 6.046 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1[O-] ZINC000023128759 563019957 /nfs/dbraw/zinc/01/99/57/563019957.db2.gz VBXPTWDKXGYYSJ-JOCHJYFZSA-N 0 3 466.585 5.608 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1[O-] ZINC000023128759 563019958 /nfs/dbraw/zinc/01/99/58/563019958.db2.gz VBXPTWDKXGYYSJ-JOCHJYFZSA-N 0 3 466.585 5.608 1 10 JKCFHN COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026577967 563030905 /nfs/dbraw/zinc/03/09/05/563030905.db2.gz CPTHCANXNYSVCK-UHFFFAOYSA-N 0 3 491.035 6.522 1 10 JKCFHN CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026579324 563031187 /nfs/dbraw/zinc/03/11/87/563031187.db2.gz UNLGISUJJNRJML-UHFFFAOYSA-N 0 3 453.674 9.099 1 10 JKCFHN CC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(N(C(=O)C(C)C)S(C)(=O)=O)cc1 ZINC000026840997 563036793 /nfs/dbraw/zinc/03/67/93/563036793.db2.gz ADIVXZBWEZXVMW-UHFFFAOYSA-N 0 3 490.585 5.039 1 10 JKCFHN Nc1ccc(S(=O)(=O)[N-]c2ccc(Nc3c4ccccc4[nH+]c4cc(N)ccc43)cc2)cc1 ZINC000026852080 563037386 /nfs/dbraw/zinc/03/73/86/563037386.db2.gz OQURUVDDHAECKP-UHFFFAOYSA-N 0 3 455.543 5.097 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(C(F)(F)F)c2)c1[O-] ZINC000028006042 563054531 /nfs/dbraw/zinc/05/45/31/563054531.db2.gz OAPHSUWKCTYWOL-UHFFFAOYSA-N 0 3 499.964 7.865 1 10 JKCFHN CC[C@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028006281 563054590 /nfs/dbraw/zinc/05/45/90/563054590.db2.gz WJXGIFLUCHAHBG-INIZCTEOSA-N 0 3 466.412 7.546 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2C(F)(F)F)c1[O-] ZINC000028008848 563054696 /nfs/dbraw/zinc/05/46/96/563054696.db2.gz KWZUNCQOLMOKOU-UHFFFAOYSA-N 0 3 499.964 7.865 1 10 JKCFHN CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028011270 563054788 /nfs/dbraw/zinc/05/47/88/563054788.db2.gz AAHZFOQJISMHSA-UHFFFAOYSA-N 0 3 482.411 6.784 1 10 JKCFHN CC[C@@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028014449 563054951 /nfs/dbraw/zinc/05/49/51/563054951.db2.gz UJMTZYHYSSPHTO-MRXNPFEDSA-N 0 3 482.411 6.784 1 10 JKCFHN CC[C@@H](C)N(C)CC[C@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570288 563070710 /nfs/dbraw/zinc/07/07/10/563070710.db2.gz XNDSHIYZGZDYEB-ZLOXQWCVSA-N 0 3 452.353 5.579 1 10 JKCFHN CN(C)c1ccc(/C=C/CN2CCN(CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040428847 563143251 /nfs/dbraw/zinc/14/32/51/563143251.db2.gz JJLQAIXDBJWWJZ-MDZDMXLPSA-N 0 3 466.673 5.972 1 10 JKCFHN COc1ccc(C(OCC[NH2+]Cc2ccccc2[O-])(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000040914725 563155278 /nfs/dbraw/zinc/15/52/78/563155278.db2.gz ANIYXLFRLIXJHK-UHFFFAOYSA-N 0 3 499.607 5.516 1 10 JKCFHN CN(C)c1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193340 563176669 /nfs/dbraw/zinc/17/66/69/563176669.db2.gz MUTDFYARUANMCX-IBGZPJMESA-N 0 3 454.039 5.386 1 10 JKCFHN C[C@H](c1ccccc1)N1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Cl)CC1 ZINC000049037081 563199080 /nfs/dbraw/zinc/19/90/80/563199080.db2.gz BMJCQIUKICOIHH-GOSISDBHSA-N 0 3 461.013 5.228 1 10 JKCFHN CCCC[C@@H]1CC[C@](CCc2cc(C[NH2+]C)c([O-])c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O ZINC000085627545 560068824 /nfs/dbraw/zinc/06/88/24/560068824.db2.gz GTCPZWOWICNBTE-DBTWGZIYSA-N 0 3 461.643 5.019 1 10 biogenic,in-vitro JKCFHN COc1ccc([C@@H]2Sc3ccc(Cl)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000003826232 562929420 /nfs/dbraw/zinc/92/94/20/562929420.db2.gz VEDSMTGXXDIVMG-ZEQRLZLVSA-N 0 3 456.995 5.652 1 10 JKCFHN CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1 ZINC000003922107 562929841 /nfs/dbraw/zinc/92/98/41/562929841.db2.gz SQIXRXHMHVGSSD-NDEPHWFRSA-N 0 3 463.666 5.403 1 10 JKCFHN COc1ccc([C@@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760868 562989572 /nfs/dbraw/zinc/98/95/72/562989572.db2.gz FCWZZAMGWBLKIS-GOTSBHOMSA-N 0 3 456.995 5.652 1 10 JKCFHN COc1ccc(N2CCN(CCCC(=O)N[C@H]3c4ccccc4SC[C@@H]4CCCC[C@H]43)CC2)cc1 ZINC000013820078 562997348 /nfs/dbraw/zinc/99/73/48/562997348.db2.gz XGYXEAZCSJNBCI-OMRWSRCMSA-N 0 3 493.717 5.367 1 10 JKCFHN COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026639486 563031466 /nfs/dbraw/zinc/03/14/66/563031466.db2.gz VOJJALWPBFBLQW-UHFFFAOYSA-N 0 3 462.981 5.742 1 10 JKCFHN CCOC(=O)N1CCN(C(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)CC1 ZINC000026840506 563036837 /nfs/dbraw/zinc/03/68/37/563036837.db2.gz HAWUOFBMZAVKLS-UHFFFAOYSA-N 0 3 469.545 5.438 1 10 JKCFHN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)c(OC)c1 ZINC000026848486 563037229 /nfs/dbraw/zinc/03/72/29/563037229.db2.gz YCHGIIYNGDBDHM-UHFFFAOYSA-N 0 3 492.601 5.640 1 10 JKCFHN [NH3+][C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1)C(=O)[O-] ZINC000026851015 563037317 /nfs/dbraw/zinc/03/73/17/563037317.db2.gz OETJISKEAGWEPJ-DEOSSOPVSA-N 0 3 491.551 5.730 1 10 JKCFHN CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NC)c1 ZINC000027196711 563041200 /nfs/dbraw/zinc/04/12/00/563041200.db2.gz ZNXOMNXVPRWMGM-UHFFFAOYSA-N 0 3 462.619 6.495 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(Sc2ccc(Cl)cc2)c1[O-] ZINC000028003377 563054381 /nfs/dbraw/zinc/05/43/81/563054381.db2.gz WBYWRCKFKLRPJI-UHFFFAOYSA-N 0 3 498.479 7.984 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028007470 563054546 /nfs/dbraw/zinc/05/45/46/563054546.db2.gz KVESTPYXXNDZDI-UHFFFAOYSA-N 0 3 482.411 6.738 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(F)c2F)c1[O-] ZINC000028011751 563054765 /nfs/dbraw/zinc/05/47/65/563054765.db2.gz JBHRFTJCDRKALI-UHFFFAOYSA-N 0 3 467.947 7.124 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(Cl)c2)c1[O-] ZINC000028010878 563054815 /nfs/dbraw/zinc/05/48/15/563054815.db2.gz BEDMUOYXMBXTDC-UHFFFAOYSA-N 0 3 466.412 7.500 1 10 JKCFHN c1ccc2c(c1)nccc2NCCCCCOc1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000032130657 563109522 /nfs/dbraw/zinc/10/95/22/563109522.db2.gz IHYMNRRYGDCDCR-UHFFFAOYSA-N 0 3 498.630 8.341 1 10 JKCFHN CN(C)c1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195861 563177720 /nfs/dbraw/zinc/17/77/20/563177720.db2.gz ZOYYXJSUHFPNSH-LJQANCHMSA-N 0 3 487.591 5.752 1 10 JKCFHN CCN(CCNC(=O)OC(C)(C)C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288151 563184412 /nfs/dbraw/zinc/18/44/12/563184412.db2.gz LAIGMFSLOZCJSF-UHFFFAOYSA-N 0 3 471.001 5.684 1 10 JKCFHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000045298400 563185018 /nfs/dbraw/zinc/18/50/18/563185018.db2.gz IVVPIKWHPIKBDE-UHFFFAOYSA-N 0 3 484.991 5.536 1 10 JKCFHN COc1cccc(C[NH+]2CCC(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[O-] ZINC000045303049 563186971 /nfs/dbraw/zinc/18/69/71/563186971.db2.gz ZWYITANMPONUQY-NDEPHWFRSA-N 0 3 466.021 6.463 1 10 JKCFHN C[C@@H](c1ccccc1)N1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Cl)CC1 ZINC000049037079 563199101 /nfs/dbraw/zinc/19/91/01/563199101.db2.gz BMJCQIUKICOIHH-SFHVURJKSA-N 0 3 461.013 5.228 1 10 JKCFHN COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1 ZINC000013582383 562975882 /nfs/dbraw/zinc/97/58/82/562975882.db2.gz AQLHFZXPURDXGQ-UHFFFAOYSA-N 0 3 469.629 5.900 1 10 JKCFHN CN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1 ZINC000013651994 562981774 /nfs/dbraw/zinc/98/17/74/562981774.db2.gz QEAMZQMWYSFPJP-UHFFFAOYSA-N 0 3 464.556 6.955 1 10 JKCFHN CCc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671948 562982615 /nfs/dbraw/zinc/98/26/15/562982615.db2.gz KNUAZEUBQILIGP-MDWZMJQESA-N 0 3 486.538 5.346 1 10 JKCFHN COc1ccc([C@H]2Sc3c(Cl)cccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000013757080 562988785 /nfs/dbraw/zinc/98/87/85/562988785.db2.gz FCWZZAMGWBLKIS-DHIUTWEWSA-N 0 3 456.995 5.652 1 10 JKCFHN COc1ccc(N2CCN(CC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861717 563002603 /nfs/dbraw/zinc/00/26/03/563002603.db2.gz LDDSHOSYEDBQET-SANMLTNESA-N 0 3 470.535 6.046 1 10 JKCFHN COc1ccc([C@H]2Sc3cc(Cl)ccc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000026737029 563034555 /nfs/dbraw/zinc/03/45/55/563034555.db2.gz OSISQQVSAMPYEA-DNQXCXABSA-N 0 3 456.995 5.652 1 10 JKCFHN CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1 ZINC000026839823 563036743 /nfs/dbraw/zinc/03/67/43/563036743.db2.gz CSXODDCLJJBPLN-UHFFFAOYSA-N 0 3 490.629 6.412 1 10 JKCFHN CC(=O)Nc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000026847698 563037185 /nfs/dbraw/zinc/03/71/85/563037185.db2.gz AURXKZSEQNYVNT-UHFFFAOYSA-N 0 3 496.592 6.199 1 10 JKCFHN COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000026849463 563037225 /nfs/dbraw/zinc/03/72/25/563037225.db2.gz LOZDAXYASZUZMQ-UHFFFAOYSA-N 0 3 470.554 5.523 1 10 JKCFHN CCN(CC)c1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000027435816 563044192 /nfs/dbraw/zinc/04/41/92/563044192.db2.gz YGSGLLXXMOCZQL-UHFFFAOYSA-N 0 3 479.632 5.371 1 10 JKCFHN CCN(CC)c1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000027435816 563044193 /nfs/dbraw/zinc/04/41/93/563044193.db2.gz YGSGLLXXMOCZQL-UHFFFAOYSA-N 0 3 479.632 5.371 1 10 JKCFHN CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(/N=N/c3ccccc3)cc2)n1 ZINC000027999740 563054335 /nfs/dbraw/zinc/05/43/35/563054335.db2.gz VPPXWZPISZIDSK-CYYJNZCTSA-N 0 3 450.618 7.037 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc3ccccc32)c1[O-] ZINC000028007382 563054552 /nfs/dbraw/zinc/05/45/52/563054552.db2.gz GKSNOFPZJLXAKY-UHFFFAOYSA-N 0 3 482.027 7.999 1 10 JKCFHN CCC[NH+](CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028007397 563054629 /nfs/dbraw/zinc/05/46/29/563054629.db2.gz OBXOUMPEVSVXKH-UHFFFAOYSA-N 0 3 494.466 8.280 1 10 JKCFHN CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1[O-] ZINC000028023080 563055409 /nfs/dbraw/zinc/05/54/09/563055409.db2.gz UWWMBOJJWKWCIX-UHFFFAOYSA-N 0 3 499.964 7.911 1 10 JKCFHN CCNC(=O)c1ccc(C(c2ccc(N(C)C)cc2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028456667 563064127 /nfs/dbraw/zinc/06/41/27/563064127.db2.gz JDLPDYPXKZNQPV-HNRBIFIRSA-N 0 3 469.629 5.724 1 10 JKCFHN CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000036474060 563130299 /nfs/dbraw/zinc/13/02/99/563130299.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 0 3 481.946 6.597 1 10 JKCFHN CCC[N@@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000036474060 563130301 /nfs/dbraw/zinc/13/03/01/563130301.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 0 3 481.946 6.597 1 10 JKCFHN O=C(CNCc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O ZINC000040404300 563139920 /nfs/dbraw/zinc/13/99/20/563139920.db2.gz UCPKPRVNGGFKLI-HSZRJFAPSA-N 0 3 466.368 5.243 1 10 JKCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4Cl)s3)CC2)cc1 ZINC000045188587 563174950 /nfs/dbraw/zinc/17/49/50/563174950.db2.gz BFDFQLFGGJLQJC-UHFFFAOYSA-N 0 3 454.039 5.529 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1[O-] ZINC000045195528 563177634 /nfs/dbraw/zinc/17/76/34/563177634.db2.gz LZPULJOQSZPXRB-IBGZPJMESA-N 0 3 453.529 5.697 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1[O-] ZINC000045195528 563177635 /nfs/dbraw/zinc/17/76/35/563177635.db2.gz LZPULJOQSZPXRB-IBGZPJMESA-N 0 3 453.529 5.697 1 10 JKCFHN CN(C)c1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195864 563177716 /nfs/dbraw/zinc/17/77/16/563177716.db2.gz ZOYYXJSUHFPNSH-IBGZPJMESA-N 0 3 487.591 5.752 1 10 JKCFHN CCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000053186532 563205224 /nfs/dbraw/zinc/20/52/24/563205224.db2.gz YVVBDEGEXGPIRR-UHFFFAOYSA-N 0 3 462.619 6.495 1 10 JKCFHN O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl ZINC000013487118 562967627 /nfs/dbraw/zinc/96/76/27/562967627.db2.gz CKLVALHGAAVVOI-UHFFFAOYSA-N 0 3 487.818 6.085 1 10 JKCFHN CCCN1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587760 562977354 /nfs/dbraw/zinc/97/73/54/562977354.db2.gz AIZGKJBPSPHWDX-SSEXGKCCSA-N 0 3 452.598 5.307 1 10 JKCFHN Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671937 562982634 /nfs/dbraw/zinc/98/26/34/562982634.db2.gz RVSLLQIPFFIMSB-KPKJPENVSA-N 0 3 472.511 5.092 1 10 JKCFHN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1[O-] ZINC000013737308 562986113 /nfs/dbraw/zinc/98/61/13/562986113.db2.gz FIAQNKRHOLWVFD-DEOSSOPVSA-N 0 3 459.634 6.162 1 10 JKCFHN CC1(CCCCN2CCSCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755456 562988468 /nfs/dbraw/zinc/98/84/68/562988468.db2.gz GGDNCEAXFWZIAW-UHFFFAOYSA-N 0 3 477.674 6.015 1 10 JKCFHN CC(=O)O[C@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@H]1c1ccccc1 ZINC000013760864 562989547 /nfs/dbraw/zinc/98/95/47/562989547.db2.gz GNENXOHUEGOGNT-GOTSBHOMSA-N 0 3 460.521 6.009 1 10 JKCFHN COc1ccc(N2CCN(CCCC(=O)N[C@H]3c4ccccc4CSc4ccccc43)CC2)cc1 ZINC000013820572 562997439 /nfs/dbraw/zinc/99/74/39/562997439.db2.gz LCBBDDPAPCERBT-LJAQVGFWSA-N 0 3 487.669 5.109 1 10 JKCFHN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1 ZINC000026843889 563037075 /nfs/dbraw/zinc/03/70/75/563037075.db2.gz ARJMVZJVCUBKTH-UHFFFAOYSA-N 0 3 476.602 6.022 1 10 JKCFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(NC2CCCCC2)c1 ZINC000027202800 563041547 /nfs/dbraw/zinc/04/15/47/563041547.db2.gz PUKDPRNUXXFIRD-UHFFFAOYSA-N 0 3 460.603 6.248 1 10 JKCFHN OCc1c(CO)c2n(c1CCCc1ccc(Nc3c4ccccc4nc4ccccc43)cc1)CCC2 ZINC000027526293 563045604 /nfs/dbraw/zinc/04/56/04/563045604.db2.gz CCDCULHLTHCKSK-UHFFFAOYSA-N 0 3 477.608 6.039 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2Cl)c1[O-] ZINC000028010429 563054810 /nfs/dbraw/zinc/05/48/10/563054810.db2.gz UNDQKRWSTQSKMI-UHFFFAOYSA-N 0 3 466.412 7.500 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cc(OC)ccc2OC)c1[O-] ZINC000028012534 563054866 /nfs/dbraw/zinc/05/48/66/563054866.db2.gz ARRQFRMHIYWYND-UHFFFAOYSA-N 0 3 492.019 6.863 1 10 JKCFHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCN(c2nc3ccccc3o2)CC1 ZINC000045290344 563184828 /nfs/dbraw/zinc/18/48/28/563184828.db2.gz WZTXLRAMMAHRLH-UHFFFAOYSA-N 0 3 485.975 5.801 1 10 JKCFHN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1 ZINC000045484854 563195433 /nfs/dbraw/zinc/19/54/33/563195433.db2.gz VPMWQOKKWCSVRV-GDLZYMKVSA-N 0 3 470.657 5.334 1 10 JKCFHN Cc1ccc2ccc(C[NH2+]CCCCCCCCNc3c4ccccc4nc4c3CCCC4)c([O-])c2n1 ZINC000053230203 563205298 /nfs/dbraw/zinc/20/52/98/563205298.db2.gz KDCDKEGHPMCTKJ-UHFFFAOYSA-N 0 3 496.699 7.218 1 10 JKCFHN [O-]c1c(C[NH2+]CCCCCCCCCNc2c3ccccc3nc3c2CCCC3)ccc2cccnc21 ZINC000053243881 563205427 /nfs/dbraw/zinc/20/54/27/563205427.db2.gz YZEBCQMSYNIRDF-UHFFFAOYSA-N 0 3 496.699 7.300 1 10 JKCFHN COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1 ZINC000013582421 562975879 /nfs/dbraw/zinc/97/58/79/562975879.db2.gz MSSOSZCLQHFAJP-UHFFFAOYSA-N 0 3 469.629 5.900 1 10 JKCFHN CC(C)N1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587762 562977369 /nfs/dbraw/zinc/97/73/69/562977369.db2.gz XBWMRXMRRVBWML-SSEXGKCCSA-N 0 3 452.598 5.306 1 10 JKCFHN CCCN1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587761 562977380 /nfs/dbraw/zinc/97/73/80/562977380.db2.gz AIZGKJBPSPHWDX-PMERELPUSA-N 0 3 452.598 5.307 1 10 JKCFHN COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2S[C@@H]3c2ccccc2)cc1OC ZINC000013651954 562981832 /nfs/dbraw/zinc/98/18/32/562981832.db2.gz GOCVWDSOLCMADR-GDLZYMKVSA-N 0 3 470.638 6.364 1 10 JKCFHN Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C ZINC000013671946 562982639 /nfs/dbraw/zinc/98/26/39/562982639.db2.gz WUGRGIDZNOOKOK-KPKJPENVSA-N 0 3 472.511 5.092 1 10 JKCFHN Cc1cc(N(C)CCN(C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671950 562982642 /nfs/dbraw/zinc/98/26/42/562982642.db2.gz ZJDFOGITUVKHHR-MDWZMJQESA-N 0 3 486.538 5.116 1 10 JKCFHN COc1ccc([C@@H]2Sc3ccc(C(F)(F)F)cc3-n3c(CN(C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760865 562989529 /nfs/dbraw/zinc/98/95/29/562989529.db2.gz CHQAHVVWAOKDEA-ZEQRLZLVSA-N 0 3 490.547 6.018 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1[O-] ZINC000020598461 563016217 /nfs/dbraw/zinc/01/62/17/563016217.db2.gz KIPQVXSHESCJAB-QFIPXVFZSA-N 0 3 452.558 5.299 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1[O-] ZINC000020598461 563016218 /nfs/dbraw/zinc/01/62/18/563016218.db2.gz KIPQVXSHESCJAB-QFIPXVFZSA-N 0 3 452.558 5.299 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1[O-] ZINC000023128760 563019917 /nfs/dbraw/zinc/01/99/17/563019917.db2.gz VBXPTWDKXGYYSJ-QFIPXVFZSA-N 0 3 466.585 5.608 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1[O-] ZINC000023128760 563019918 /nfs/dbraw/zinc/01/99/18/563019918.db2.gz VBXPTWDKXGYYSJ-QFIPXVFZSA-N 0 3 466.585 5.608 1 10 JKCFHN COc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3c(CN(C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000026737414 563034508 /nfs/dbraw/zinc/03/45/08/563034508.db2.gz CHQAHVVWAOKDEA-DNQXCXABSA-N 0 3 490.547 6.018 1 10 JKCFHN CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc32)c(OC)c1)S(C)(=O)=O ZINC000026845951 563037109 /nfs/dbraw/zinc/03/71/09/563037109.db2.gz AQEFNJWRYHODMP-UHFFFAOYSA-N 0 3 491.613 5.931 1 10 JKCFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(=O)c4ccccc4)ccc32)cc1 ZINC000026850520 563037337 /nfs/dbraw/zinc/03/73/37/563037337.db2.gz RKUUBNBDFBIYFH-UHFFFAOYSA-N 0 3 482.565 5.755 1 10 JKCFHN Nc1ccc(CCS(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026851537 563037354 /nfs/dbraw/zinc/03/73/54/563037354.db2.gz MBPNKQVZRPUMKK-UHFFFAOYSA-N 0 3 468.582 5.698 1 10 JKCFHN Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000026940515 563037763 /nfs/dbraw/zinc/03/77/63/563037763.db2.gz PBUPIEJJDSGAMY-UHFFFAOYSA-N 0 3 454.555 5.823 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1[O-] ZINC000028018355 563055165 /nfs/dbraw/zinc/05/51/65/563055165.db2.gz FXAMCCJDCNBSEU-UHFFFAOYSA-N 0 3 477.992 6.093 1 10 JKCFHN CC(C)(C)[NH2+]Cc1c([O-])cc(-c2ccc(C(F)(F)F)cc2)cc1Nc1ccnc2cc(Cl)ccc21 ZINC000028603956 563071465 /nfs/dbraw/zinc/07/14/65/563071465.db2.gz UBKUAIAONGHVAB-UHFFFAOYSA-N 0 3 499.964 7.911 1 10 JKCFHN CCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000036474056 563130353 /nfs/dbraw/zinc/13/03/53/563130353.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 0 3 467.919 6.207 1 10 JKCFHN CCC[N@@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000036474056 563130354 /nfs/dbraw/zinc/13/03/54/563130354.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 0 3 467.919 6.207 1 10 JKCFHN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+]2CCCC2)nc1CSc1ccc(F)cc1 ZINC000040394495 563138785 /nfs/dbraw/zinc/13/87/85/563138785.db2.gz GYRVWCMBXDCZEU-UHFFFAOYSA-N 0 3 470.566 5.153 1 10 JKCFHN CCCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(Br)ccc1[O-] ZINC000043073035 563166440 /nfs/dbraw/zinc/16/64/40/563166440.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 0 3 476.846 6.461 1 10 JKCFHN CCCC[N@@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(Br)ccc1[O-] ZINC000043073035 563166442 /nfs/dbraw/zinc/16/64/42/563166442.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 0 3 476.846 6.461 1 10 JKCFHN COc1cccc(C[N@@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1[O-] ZINC000045195531 563177515 /nfs/dbraw/zinc/17/75/15/563177515.db2.gz LZPULJOQSZPXRB-LJQANCHMSA-N 0 3 453.529 5.697 1 10 JKCFHN COc1cccc(C[N@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1[O-] ZINC000045195531 563177517 /nfs/dbraw/zinc/17/75/17/563177517.db2.gz LZPULJOQSZPXRB-LJQANCHMSA-N 0 3 453.529 5.697 1 10 JKCFHN [O-]c1c(C[NH2+]CCCCCCCNc2c3ccccc3nc3c2CCCC3)ccc2cccnc21 ZINC000053230007 563205288 /nfs/dbraw/zinc/20/52/88/563205288.db2.gz UNCVWUOMIWFTQP-UHFFFAOYSA-N 0 3 468.645 6.520 1 10 JKCFHN Cc1ccc2ccc(C[NH2+]CCCCCCCNc3c4ccccc4nc4c3CCCC4)c([O-])c2n1 ZINC000053243663 563205385 /nfs/dbraw/zinc/20/53/85/563205385.db2.gz IZZHTYDRJVXGRG-UHFFFAOYSA-N 0 3 482.672 6.828 1 10 JKCFHN [O-]c1c(C[NH2+]CCCCCCCCNc2c3ccccc3nc3c2CCCC3)ccc2cccnc21 ZINC000053246951 563205413 /nfs/dbraw/zinc/20/54/13/563205413.db2.gz NGLMDAPCUOIPCG-UHFFFAOYSA-N 0 3 482.672 6.910 1 10 JKCFHN CC(C)CN1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587764 562977375 /nfs/dbraw/zinc/97/73/75/562977375.db2.gz DPRLYLLCBPAWDD-WJOKGBTCSA-N 0 3 466.625 5.553 1 10 JKCFHN CC(C)CN1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587765 562977378 /nfs/dbraw/zinc/97/73/78/562977378.db2.gz DPRLYLLCBPAWDD-HKBQPEDESA-N 0 3 466.625 5.553 1 10 JKCFHN COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(CN(C)C)ccc32)cc1 ZINC000013651993 562981783 /nfs/dbraw/zinc/98/17/83/562981783.db2.gz YQLDCIAVYIBEQO-UHFFFAOYSA-N 0 3 456.611 5.954 1 10 JKCFHN COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2S[C@H]3c2ccccc2)cc1OC ZINC000013651955 562981805 /nfs/dbraw/zinc/98/18/05/562981805.db2.gz GOCVWDSOLCMADR-LJAQVGFWSA-N 0 3 470.638 6.364 1 10 JKCFHN CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2cc(C(F)(F)F)ccc2S[C@@H]1c1ccccc1 ZINC000013757073 562988825 /nfs/dbraw/zinc/98/88/25/562988825.db2.gz GNENXOHUEGOGNT-DHIUTWEWSA-N 0 3 460.521 6.009 1 10 JKCFHN COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1 ZINC000026642017 563031600 /nfs/dbraw/zinc/03/16/00/563031600.db2.gz GJRZCFOMLZOBHT-UHFFFAOYSA-N 0 3 492.000 5.594 1 10 JKCFHN CCCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026842928 563036891 /nfs/dbraw/zinc/03/68/91/563036891.db2.gz RDKAGPIQJNWYHZ-UHFFFAOYSA-N 0 3 490.585 5.183 1 10 JKCFHN Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2nc2c(C)cccc21 ZINC000026849561 563037252 /nfs/dbraw/zinc/03/72/52/563037252.db2.gz VGVJHHWKFJGICC-UHFFFAOYSA-N 0 3 468.582 6.131 1 10 JKCFHN [NH3+][C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1)C(=O)[O-] ZINC000026851022 563037364 /nfs/dbraw/zinc/03/73/64/563037364.db2.gz OETJISKEAGWEPJ-XMMPIXPASA-N 0 3 491.551 5.730 1 10 JKCFHN [O-]c1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)c(Cl)c1 ZINC000028009286 563054720 /nfs/dbraw/zinc/05/47/20/563054720.db2.gz GYXUFAYIBLCKJP-UHFFFAOYSA-N 0 3 498.841 7.907 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1[O-] ZINC000028091544 563055708 /nfs/dbraw/zinc/05/57/08/563055708.db2.gz JPNNHICDCHGCJB-UHFFFAOYSA-N 0 3 482.411 6.738 1 10 JKCFHN COc1ccc(N2CCN(Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)CC2)cc1 ZINC000028767615 563078921 /nfs/dbraw/zinc/07/89/21/563078921.db2.gz OQCXHIKJRJGLFF-UHFFFAOYSA-N 0 3 492.545 6.328 1 10 JKCFHN CN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1 ZINC000045188608 563174899 /nfs/dbraw/zinc/17/48/99/563174899.db2.gz XTGMNCNGWKRGPI-UHFFFAOYSA-N 0 3 454.039 5.529 1 10 JKCFHN [O-]c1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@@H](c4ccccc4)C3)nc2)cc1 ZINC000045189736 563175284 /nfs/dbraw/zinc/17/52/84/563175284.db2.gz UPHCQMNFOMSWDY-AREMUKBSSA-N 0 3 450.586 5.523 1 10 JKCFHN COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541364 562920858 /nfs/dbraw/zinc/92/08/58/562920858.db2.gz QFAQRVOFZAGAIX-GJTXFRBNSA-N 0 3 491.473 6.227 1 10 JKCFHN CCN(CC)c1ccc([C@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000013488444 562968287 /nfs/dbraw/zinc/96/82/87/562968287.db2.gz XPGJLLTWODTDLV-SANMLTNESA-N 0 3 483.578 6.066 1 10 JKCFHN CC(C)CN1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607748 562979074 /nfs/dbraw/zinc/97/90/74/562979074.db2.gz KOYKOWFMIFLPJS-GDLZYMKVSA-N 0 3 457.618 5.028 1 10 JKCFHN COc1ccc(N2CCN(CCCC(=O)N[C@@H]3c4ccccc4CSc4ccccc43)CC2)cc1 ZINC000013820570 562997466 /nfs/dbraw/zinc/99/74/66/562997466.db2.gz LCBBDDPAPCERBT-GDLZYMKVSA-N 0 3 487.669 5.109 1 10 JKCFHN CCc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000013864357 563003983 /nfs/dbraw/zinc/00/39/83/563003983.db2.gz JPWLWNNZWRYARI-UHFFFAOYSA-N 0 3 496.412 5.109 1 10 JKCFHN CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O ZINC000026837276 563036662 /nfs/dbraw/zinc/03/66/62/563036662.db2.gz PVNQGWBOTKKYHM-UHFFFAOYSA-N 0 3 475.614 6.395 1 10 JKCFHN CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(OC)c1 ZINC000026841612 563036784 /nfs/dbraw/zinc/03/67/84/563036784.db2.gz WVXIXBVAEFTGOJ-UHFFFAOYSA-N 0 3 463.603 6.462 1 10 JKCFHN Cc1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000026842252 563036918 /nfs/dbraw/zinc/03/69/18/563036918.db2.gz PHZNFAGFKGXYSF-UHFFFAOYSA-N 0 3 468.582 6.131 1 10 JKCFHN CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000026953228 563038048 /nfs/dbraw/zinc/03/80/48/563038048.db2.gz PULGKOWKDAKQKY-UHFFFAOYSA-N 0 3 472.545 6.335 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1[O-] ZINC000028006899 563054558 /nfs/dbraw/zinc/05/45/58/563054558.db2.gz ZIFNMQPYUNOYCU-UHFFFAOYSA-N 0 3 482.411 6.738 1 10 JKCFHN CC[C@@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1[O-] ZINC000028006277 563054601 /nfs/dbraw/zinc/05/46/01/563054601.db2.gz WJXGIFLUCHAHBG-MRXNPFEDSA-N 0 3 466.412 7.546 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1[O-] ZINC000028009200 563054637 /nfs/dbraw/zinc/05/46/37/563054637.db2.gz KAVCTRYFWOUUQO-UHFFFAOYSA-N 0 3 499.964 7.865 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1[O-] ZINC000028007993 563054682 /nfs/dbraw/zinc/05/46/82/563054682.db2.gz SMSGWVBFJQCVJA-UHFFFAOYSA-N 0 3 465.956 6.224 1 10 JKCFHN CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2F)c1[O-] ZINC000028010166 563054757 /nfs/dbraw/zinc/05/47/57/563054757.db2.gz BOSRFXLQTWVIFF-UHFFFAOYSA-N 0 3 465.956 6.224 1 10 JKCFHN [O-]c1c(C[NH2+]C2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)cc1 ZINC000028019152 563055147 /nfs/dbraw/zinc/05/51/47/563055147.db2.gz OGRXKTKBWQJFCF-UHFFFAOYSA-N 0 3 492.450 8.080 1 10 JKCFHN CC(C)(C)[NH2+]Cc1c([O-])cc(-c2ccc(Cl)cc2)cc1Nc1ccnc2cc(Cl)ccc21 ZINC000028603954 563071461 /nfs/dbraw/zinc/07/14/61/563071461.db2.gz KRDCCDQVCAMJFQ-UHFFFAOYSA-N 0 3 466.412 7.546 1 10 JKCFHN CN1CCN(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)CC1 ZINC000029216672 563098653 /nfs/dbraw/zinc/09/86/53/563098653.db2.gz HFXJICTTWKMXRY-UHFFFAOYSA-N 0 3 474.649 5.213 1 10 JKCFHN CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1[O-] ZINC000029483915 563105488 /nfs/dbraw/zinc/10/54/88/563105488.db2.gz FIAQNKRHOLWVFD-XMMPIXPASA-N 0 3 459.634 6.162 1 10 JKCFHN O=C(CNCc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O ZINC000040404297 563139901 /nfs/dbraw/zinc/13/99/01/563139901.db2.gz UCPKPRVNGGFKLI-QHCPKHFHSA-N 0 3 466.368 5.243 1 10 JKCFHN [O-]c1cc(Nc2ccnc3cc(Cl)ccc32)ccc1C[NH2+]C[C@@H]1CCCN2CCCC[C@H]12 ZINC000040936414 563158049 /nfs/dbraw/zinc/15/80/49/563158049.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 0 3 451.014 5.692 1 10 JKCFHN CN(C)c1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193337 563176612 /nfs/dbraw/zinc/17/66/12/563176612.db2.gz MUTDFYARUANMCX-LJQANCHMSA-N 0 3 454.039 5.386 1 10 JKCFHN CCOC(=O)N1CCN(CCCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc32)CC1 ZINC000045194607 563177206 /nfs/dbraw/zinc/17/72/06/563177206.db2.gz FQRPFPCGSADEPR-UHFFFAOYSA-N 0 3 471.001 5.016 1 10 JKCFHN CC/C(=C(\CC)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000045209999 563179253 /nfs/dbraw/zinc/17/92/53/563179253.db2.gz IESPFZIEDQADLM-FLWNBWAVSA-N 0 3 490.732 7.673 1 10 JKCFHN CCN(CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045300481 563185586 /nfs/dbraw/zinc/18/55/86/563185586.db2.gz KXCAIPNSWURICF-UHFFFAOYSA-N 0 3 490.007 5.981 1 10 JKCFHN [O-]c1c(C[NH2+]CCCCCCNc2c3ccccc3nc3c2CCCC3)ccc2cccnc21 ZINC000053243885 563205446 /nfs/dbraw/zinc/20/54/46/563205446.db2.gz ZMOWLNOPFGZJHE-UHFFFAOYSA-N 0 3 454.618 6.130 1 10 JKCFHN