smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1nc(-c2nccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001543150 562920979 /nfs/dbraw/zinc/92/09/79/562920979.db2.gz JYEMBFZEZCNDJS-UHFFFAOYSA-N -1 3 494.559 4.365 1 0 JIAFHM CCCCc1nc(-c2nccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001543150 562920981 /nfs/dbraw/zinc/92/09/81/562920981.db2.gz JYEMBFZEZCNDJS-UHFFFAOYSA-N -1 3 494.559 4.365 1 0 JIAFHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002723420 562925876 /nfs/dbraw/zinc/92/58/76/562925876.db2.gz FKCWHMHZAOMMDK-CQSZACIVSA-N -1 3 460.943 4.205 3 0 JIAFHM CC(C)N(Cc1ccccc1)C(=O)[C@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610588 562956711 /nfs/dbraw/zinc/95/67/11/562956711.db2.gz XPIMMZXDWLLRGV-AREMUKBSSA-N -1 3 491.613 4.028 1 0 JIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(OC)ccc2-c2nnn[n-]2)cc1 ZINC000013493349 562970363 /nfs/dbraw/zinc/97/03/63/562970363.db2.gz ZRTFQJINUBDRQW-UHFFFAOYSA-N -1 3 452.946 4.275 1 0 JIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(OC)ccc2-c2nn[n-]n2)cc1 ZINC000013493349 562970364 /nfs/dbraw/zinc/97/03/64/562970364.db2.gz ZRTFQJINUBDRQW-UHFFFAOYSA-N -1 3 452.946 4.275 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)C=Cc1ccccc1)C2 ZINC000013559275 562974873 /nfs/dbraw/zinc/97/48/73/562974873.db2.gz GRGSMUKGFWZWOG-SDQWYYNMSA-N -1 3 472.522 4.163 1 0 JIAFHM CCCCc1nc2ccn(CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013736752 562985921 /nfs/dbraw/zinc/98/59/21/562985921.db2.gz YQXLJCKCRTVBBJ-UHFFFAOYSA-N -1 3 453.550 4.456 1 0 JIAFHM CCCCc1nc2ccn(CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013736752 562985922 /nfs/dbraw/zinc/98/59/22/562985922.db2.gz YQXLJCKCRTVBBJ-UHFFFAOYSA-N -1 3 453.550 4.456 1 0 JIAFHM COc1ccc([N-]S(=O)(=O)c2c(C)sc3ccc(Cl)cc32)cc1N1CCN(C)CC1 ZINC000013782733 562992688 /nfs/dbraw/zinc/99/26/88/562992688.db2.gz JFZVYBXFMIEONX-UHFFFAOYSA-N -1 3 466.028 4.424 1 0 JIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccc(OC)cc2-c2nnn[n-]2)cc1 ZINC000013823665 562998000 /nfs/dbraw/zinc/99/80/00/562998000.db2.gz TXEHQUKFUANOBG-UHFFFAOYSA-N -1 3 452.946 4.275 1 0 JIAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccc(OC)cc2-c2nn[n-]n2)cc1 ZINC000013823665 562998001 /nfs/dbraw/zinc/99/80/01/562998001.db2.gz TXEHQUKFUANOBG-UHFFFAOYSA-N -1 3 452.946 4.275 1 0 JIAFHM CCCCc1nn(-c2ccccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832634 562999910 /nfs/dbraw/zinc/99/99/10/562999910.db2.gz JJJKSURHGDYLPI-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM CCCCc1nn(-c2ccccc2OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832634 562999911 /nfs/dbraw/zinc/99/99/11/562999911.db2.gz JJJKSURHGDYLPI-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM O=C([N-][C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F ZINC000026377165 563026234 /nfs/dbraw/zinc/02/62/34/563026234.db2.gz SRWCSGYYFABSPA-HXUWFJFHSA-N -1 3 463.337 4.067 1 0 JIAFHM CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C1CCC2CC1 ZINC000027206902 563041699 /nfs/dbraw/zinc/04/16/99/563041699.db2.gz KPNWBZUJTFCPJL-NCHLFECGSA-N -1 3 483.572 4.375 1 0 JIAFHM CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C1CCC2CC1 ZINC000027206902 563041701 /nfs/dbraw/zinc/04/17/01/563041701.db2.gz KPNWBZUJTFCPJL-NCHLFECGSA-N -1 3 483.572 4.375 1 0 JIAFHM COc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c([O-])nsc3n(C3CC3)c21 ZINC000035090255 563119099 /nfs/dbraw/zinc/11/90/99/563119099.db2.gz OQTCJBUBSYOLNB-UHFFFAOYSA-N -1 3 451.523 4.454 1 0 JIAFHM CN(C)CCNC(=O)c1ccc([O-])c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000035323280 563120079 /nfs/dbraw/zinc/12/00/79/563120079.db2.gz SYDMGMUJOKSGPN-UHFFFAOYSA-N -1 3 491.632 4.169 1 0 JIAFHM O=C(COc1ccccc1)[N-]c1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn21 ZINC000013527388 562971758 /nfs/dbraw/zinc/97/17/58/562971758.db2.gz DSJNSMNLGNQEBL-UHFFFAOYSA-N -1 3 493.527 4.384 1 0 JIAFHM CCCN(C)C(=O)CN1C[C@H](c2cccc3occc32)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760910 562989699 /nfs/dbraw/zinc/98/96/99/562989699.db2.gz NWGVCPRJDLEQBY-SDUSCBPUSA-N -1 3 450.535 4.151 1 0 JIAFHM Cc1cc(COc2ccc(C(=O)Nc3ccccc3[C@@H]3NC(=O)[N-]C3=O)cc2)c2ccccc2n1 ZINC000013976108 563004963 /nfs/dbraw/zinc/00/49/63/563004963.db2.gz IKRKDUGQVRSGJX-DEOSSOPVSA-N -1 3 466.497 4.255 1 0 JIAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCSc1ccccc1 ZINC000026664803 563032950 /nfs/dbraw/zinc/03/29/50/563032950.db2.gz ODVTUDUTBHCGOK-KRWDZBQOSA-N -1 3 461.392 4.091 1 0 JIAFHM CN(C)C[C@@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027902800 563053437 /nfs/dbraw/zinc/05/34/37/563053437.db2.gz YZIMZVLLYYLUDQ-SANMLTNESA-N -1 3 467.516 4.023 1 0 JIAFHM CC(C)COc1nc2ccc([C@@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029547932 563106109 /nfs/dbraw/zinc/10/61/09/563106109.db2.gz HYRGSPBDQNVQAV-GOSISDBHSA-N -1 3 496.571 4.221 1 0 JIAFHM CC(C)COc1nc2ccc([C@@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029547932 563106112 /nfs/dbraw/zinc/10/61/12/563106112.db2.gz HYRGSPBDQNVQAV-GOSISDBHSA-N -1 3 496.571 4.221 1 0 JIAFHM CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1Oc1cncc(Cl)c1 ZINC000038857680 563135700 /nfs/dbraw/zinc/13/57/00/563135700.db2.gz RPQZTDAFWZHQAD-UHFFFAOYSA-N -1 3 461.927 4.086 1 0 JIAFHM CCOC(=O)/C=C1\[C@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C1CCC2CC1 ZINC000040487400 563144485 /nfs/dbraw/zinc/14/44/85/563144485.db2.gz KPNWBZUJTFCPJL-DVZAMPFXSA-N -1 3 483.572 4.375 1 0 JIAFHM CCOC(=O)/C=C1\[C@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C1CCC2CC1 ZINC000040487400 563144486 /nfs/dbraw/zinc/14/44/86/563144486.db2.gz KPNWBZUJTFCPJL-DVZAMPFXSA-N -1 3 483.572 4.375 1 0 JIAFHM CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2O1 ZINC000040631807 563147021 /nfs/dbraw/zinc/14/70/21/563147021.db2.gz ZAKPDRWTJPPYQX-UHFFFAOYSA-N -1 3 487.375 4.472 1 0 JIAFHM O=C1[N-]C(=S)NC1=Cc1cn(CCCCCN2CCN(c3ccccc3)CC2)c2ccccc12 ZINC000043060839 563165724 /nfs/dbraw/zinc/16/57/24/563165724.db2.gz VNTAYOALAPMBDG-CLCOLTQESA-N -1 3 473.646 4.390 1 0 JIAFHM CCCCN1C(=O)C2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013491741 562969581 /nfs/dbraw/zinc/96/95/81/562969581.db2.gz UDNCERAWBHKPAT-UHFFFAOYSA-N -1 3 458.566 4.370 1 0 JIAFHM CCCCN1C(=O)C2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013491741 562969582 /nfs/dbraw/zinc/96/95/82/562969582.db2.gz UDNCERAWBHKPAT-UHFFFAOYSA-N -1 3 458.566 4.370 1 0 JIAFHM CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000013755586 562988567 /nfs/dbraw/zinc/98/85/67/562988567.db2.gz DUHSRERDUDMRPS-UHFFFAOYSA-N -1 3 450.474 4.204 1 0 JIAFHM O=S(=O)([N-][C@@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1 ZINC000028117458 563056685 /nfs/dbraw/zinc/05/66/85/563056685.db2.gz JLUUIRBCSWTDEQ-QIFQUPMBSA-N -1 3 493.094 4.219 1 0 JIAFHM Cc1cc(COc2ccc(NC(=O)[C@H]3CCCCC[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1 ZINC000028898203 563085860 /nfs/dbraw/zinc/08/58/60/563085860.db2.gz FXJADKGLMYYRPW-AJTFRIOCSA-N -1 3 472.545 4.219 1 0 JIAFHM Cc1ccc2nc(OCC(C)C)c(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(=O)n2c1 ZINC000029545744 563105901 /nfs/dbraw/zinc/10/59/01/563105901.db2.gz FUUQBCXGSJUNAU-UHFFFAOYSA-N -1 3 466.545 4.476 1 0 JIAFHM Cc1ccc2nc(OCC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(=O)n2c1 ZINC000029545744 563105902 /nfs/dbraw/zinc/10/59/02/563105902.db2.gz FUUQBCXGSJUNAU-UHFFFAOYSA-N -1 3 466.545 4.476 1 0 JIAFHM CC(C)[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1 ZINC000045202035 563178564 /nfs/dbraw/zinc/17/85/64/563178564.db2.gz GBJCHCJZIRSBAE-QFIPXVFZSA-N -1 3 478.420 4.332 1 0 JIAFHM O=C([N-]CCCC[N@H+](CCC[N-]C(=O)C(F)(F)F)Cc1ccc2ccccc2c1)C(F)(F)F ZINC000005834380 562935290 /nfs/dbraw/zinc/93/52/90/562935290.db2.gz QEMWHBAKPACNCO-UHFFFAOYSA-N -1 3 477.449 4.169 1 0 JIAFHM O=C([N-]CCCC[N@@H+](CCC[N-]C(=O)C(F)(F)F)Cc1ccc2ccccc2c1)C(F)(F)F ZINC000005834380 562935292 /nfs/dbraw/zinc/93/52/92/562935292.db2.gz QEMWHBAKPACNCO-UHFFFAOYSA-N -1 3 477.449 4.169 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(Br)cn1)C2 ZINC000013612983 562979732 /nfs/dbraw/zinc/97/97/32/562979732.db2.gz HZZQRGYYLYWJER-OAQYLSRUSA-N -1 3 461.319 4.125 1 0 JIAFHM COc1c([N-]S(C)(=O)=O)ccc2c1CCC[C@@H]2NC(=S)NCc1ccc(C(C)(C)C)cc1 ZINC000040914821 563155385 /nfs/dbraw/zinc/15/53/85/563155385.db2.gz SZNFIHWYZNOFGZ-FQEVSTJZSA-N -1 3 475.680 4.406 1 0 JIAFHM COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)cc([O-])c4c3=O)ccc2OC)c1 ZINC000045338911 563190984 /nfs/dbraw/zinc/19/09/84/563190984.db2.gz WIRHORULKPXPFI-UHFFFAOYSA-N -1 3 475.453 4.360 1 0 JIAFHM COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)cc(=O)c-4c3[O-])ccc2OC)c1 ZINC000045338911 563190985 /nfs/dbraw/zinc/19/09/85/563190985.db2.gz WIRHORULKPXPFI-UHFFFAOYSA-N -1 3 475.453 4.360 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2 ZINC000000593367 562918240 /nfs/dbraw/zinc/91/82/40/562918240.db2.gz WQUZPRFCWILZJO-SANMLTNESA-N -1 3 459.509 4.425 1 0 JIAFHM COc1ccc(NC(=O)[N-]c2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000003926205 562929929 /nfs/dbraw/zinc/92/99/29/562929929.db2.gz ZVVJMBSLHODZLV-UHFFFAOYSA-N -1 3 460.498 4.433 1 0 JIAFHM COc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1[O-] ZINC000006041123 562936631 /nfs/dbraw/zinc/93/66/31/562936631.db2.gz VPUNEHVWCPVDTM-INIZCTEOSA-N -1 3 461.708 4.437 1 0 JIAFHM CN(Cc1ccccc1)C(=O)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013559281 562974885 /nfs/dbraw/zinc/97/48/85/562974885.db2.gz ULFBYLWJDCVFRO-VWLOTQADSA-N -1 3 453.498 4.414 1 0 JIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1[C@H](O)CC(=O)OCC ZINC000013832854 563000112 /nfs/dbraw/zinc/00/01/12/563000112.db2.gz OMMCMADMYVGPEA-XMMPIXPASA-N -1 3 486.576 4.332 1 0 JIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1[C@H](O)CC(=O)OCC ZINC000013832854 563000114 /nfs/dbraw/zinc/00/01/14/563000114.db2.gz OMMCMADMYVGPEA-XMMPIXPASA-N -1 3 486.576 4.332 1 0 JIAFHM CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)[O-])c1 ZINC000013978651 563005161 /nfs/dbraw/zinc/00/51/61/563005161.db2.gz YRWWZNCXCQAWEQ-NRFANRHFSA-N -1 3 464.484 4.007 1 0 JIAFHM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN(C)CCOc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000025965969 563020600 /nfs/dbraw/zinc/02/06/00/563020600.db2.gz PUZNPKYWTAXHCD-AJTFRIOCSA-N -1 3 498.645 4.306 1 0 JIAFHM CCc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1CC ZINC000026830486 563036234 /nfs/dbraw/zinc/03/62/34/563036234.db2.gz OWEBPOZOUHRVAW-RPLLCQBOSA-N -1 3 482.646 4.496 1 0 JIAFHM CCCCN(CCCC)c1c(C(=O)OC)cc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)OC ZINC000028862772 563083353 /nfs/dbraw/zinc/08/33/53/563083353.db2.gz PMDGTEUPUDGTGO-UHFFFAOYSA-N -1 3 476.595 4.467 1 0 JIAFHM COc1ccc(C)c(O[C@@H](CCN2CCC(n3c4ccccc4n(CC(=O)[O-])c3=O)CC2)C(C)C)c1 ZINC000028874825 563084287 /nfs/dbraw/zinc/08/42/87/563084287.db2.gz IARHSJXOPBHUQS-VWLOTQADSA-N -1 3 495.620 4.335 1 0 JIAFHM O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000029216691 563098682 /nfs/dbraw/zinc/09/86/82/563098682.db2.gz ZOZZUDHHFSIJQE-KRWDZBQOSA-N -1 3 478.039 4.448 1 0 JIAFHM O=C1[N-]C(=O)/C(=C\NCc2ccc(-c3ccccc3)c(O)c2)c2cc(I)ccc21 ZINC000040915837 563155565 /nfs/dbraw/zinc/15/55/65/563155565.db2.gz GDYNHXAJBNGWJJ-MOSHPQCFSA-N -1 3 496.304 4.065 1 0 JIAFHM O=C([O-])[C@@H](c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000042893669 563163670 /nfs/dbraw/zinc/16/36/70/563163670.db2.gz DCPIUFZZSDRFTC-NFBKMPQASA-N -1 3 479.404 4.363 1 0 JIAFHM O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(c2cc(F)cc(F)c2)=C([O-])c2n[nH]cc2[C@@H]1C1CC1 ZINC000049036780 563198967 /nfs/dbraw/zinc/19/89/67/563198967.db2.gz LFHYCKJJQVXMBN-OALUTQOASA-N -1 3 498.433 4.181 1 0 JIAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000049045982 563199346 /nfs/dbraw/zinc/19/93/46/563199346.db2.gz MIGNCMAAGOZVFS-UHFFFAOYSA-N -1 3 457.918 4.050 1 0 JIAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000049045982 563199347 /nfs/dbraw/zinc/19/93/47/563199347.db2.gz MIGNCMAAGOZVFS-UHFFFAOYSA-N -1 3 457.918 4.050 1 0 JIAFHM C[C@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000004148867 526262058 /nfs/dbraw/zinc/26/20/58/526262058.db2.gz UNQAFCRGVDNAIH-USXIJHARSA-N -1 3 485.469 4.095 1 0 JIAFHM COc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(I)c1[O-] ZINC000001661573 562923056 /nfs/dbraw/zinc/92/30/56/562923056.db2.gz VPUNEHVWCPVDTM-MRXNPFEDSA-N -1 3 461.708 4.437 1 0 JIAFHM O=C([O-])Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 ZINC000013489955 562969105 /nfs/dbraw/zinc/96/91/05/562969105.db2.gz BXSHMKJGVLLOJW-UHFFFAOYSA-N -1 3 480.996 4.116 1 0 JIAFHM O=C(c1cc2ccc(O)cc2o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 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491.554 4.435 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2cccc(OC)c2)s1 ZINC000049617469 563203082 /nfs/dbraw/zinc/20/30/82/563203082.db2.gz BPJIYRHVNKXGNH-RQZHXJHFSA-N -1 3 497.584 4.152 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2cccc(OC)c2)s1 ZINC000049617469 563203083 /nfs/dbraw/zinc/20/30/83/563203083.db2.gz BPJIYRHVNKXGNH-RQZHXJHFSA-N -1 3 497.584 4.152 1 0 JIAFHM COc1cc(/C=C2\CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc([O-])cc2)ccc1O ZINC000095098992 560062819 /nfs/dbraw/zinc/06/28/19/560062819.db2.gz NYOJCGUMMQIVQV-IKZXVXKRSA-N -1 3 478.497 4.449 1 0 biogenic,in-vitro JIAFHM O=C([O-])c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 ZINC000013489956 562969112 /nfs/dbraw/zinc/96/91/12/562969112.db2.gz XXVFVJMQSVMFRI-UHFFFAOYSA-N -1 3 466.969 4.187 1 0 JIAFHM O=C(c1ccc(Br)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493091 562970165 /nfs/dbraw/zinc/97/01/65/562970165.db2.gz YZZBCBSZVRMZDN-OAQYLSRUSA-N -1 3 479.286 4.358 1 0 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/nfs/dbraw/zinc/15/96/52/563159652.db2.gz RQYQPGXWNVPYNA-KAYWLYCHSA-N -1 3 456.498 4.257 1 0 JIAFHM CS(=O)(=O)c1ccc(-c2c(=O)[n-]c(Cc3ccc(O)cc3)nc2-c2ccc(F)cc2)cc1 ZINC000043120410 563167467 /nfs/dbraw/zinc/16/74/67/563167467.db2.gz PEKVFDRNCZBWFC-UHFFFAOYSA-N -1 3 450.491 4.355 1 0 JIAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc(CN3CCC(C(F)(F)F)CC3)ns2)n1 ZINC000043201981 563168558 /nfs/dbraw/zinc/16/85/58/563168558.db2.gz KWZCYJXUMYBAAS-UHFFFAOYSA-N -1 3 462.505 4.402 1 0 JIAFHM CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)SC)N([O-])C=O ZINC000045202306 563178602 /nfs/dbraw/zinc/17/86/02/563178602.db2.gz ZTPMCSZXZHXGBS-CEXWTWQISA-N -1 3 498.715 4.311 1 0 JIAFHM COc1ccc([C@H]2N=C(SC(C(C)=O)=C(C)[O-])N[C@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC ZINC000049089104 563201800 /nfs/dbraw/zinc/20/18/00/563201800.db2.gz LAVYESZAAOMDQS-DNQXCXABSA-N -1 3 494.613 4.173 1 0 JIAFHM COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc([O-])cc2)ccc1O ZINC000014642031 291525317 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/nfs/dbraw/zinc/97/59/64/562975964.db2.gz BTDQBTGSEHAOHZ-KDBUHVHTSA-N -1 3 467.695 4.226 1 0 JIAFHM O=C(CCCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CC2CCCCC2)CC1 ZINC000013725901 562984757 /nfs/dbraw/zinc/98/47/57/562984757.db2.gz PFBKLDAFMQIPKA-UHFFFAOYSA-N -1 3 479.625 4.068 1 0 JIAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1-c1nnn[n-]1 ZINC000013732404 562985314 /nfs/dbraw/zinc/98/53/14/562985314.db2.gz VAEBNAZFCFYVNW-UHFFFAOYSA-N -1 3 478.560 4.042 1 0 JIAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2C(=O)c1ccccc1-c1nn[n-]n1 ZINC000013732404 562985315 /nfs/dbraw/zinc/98/53/15/562985315.db2.gz VAEBNAZFCFYVNW-UHFFFAOYSA-N -1 3 478.560 4.042 1 0 JIAFHM Cc1c2c(c(C)c(O)c1C)[C@@H](CN(C)CCOc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000013912052 563004574 /nfs/dbraw/zinc/00/45/74/563004574.db2.gz ICIVVTHCJYUIFR-NHCUHLMSSA-N -1 3 498.645 4.477 1 0 JIAFHM CN(CC(=O)[O-])Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028096515 563055883 /nfs/dbraw/zinc/05/58/83/563055883.db2.gz 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O=C([O-])C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1 ZINC000013436760 562962395 /nfs/dbraw/zinc/96/23/95/562962395.db2.gz ZYHLKGSZXSXNIB-JOCHJYFZSA-N -1 3 462.531 4.315 1 0 JIAFHM O=c1n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C2CC2)nn1-c1ccccc1Cl ZINC000013832654 562999888 /nfs/dbraw/zinc/99/98/88/562999888.db2.gz FGBWSBBWLBJRQT-UHFFFAOYSA-N -1 3 469.936 4.460 1 0 JIAFHM O=c1n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C2CC2)nn1-c1ccccc1Cl ZINC000013832654 562999890 /nfs/dbraw/zinc/99/98/90/562999890.db2.gz FGBWSBBWLBJRQT-UHFFFAOYSA-N -1 3 469.936 4.460 1 0 JIAFHM CN1CC=C(c2c(=O)cc([O-])c3c(O)cc(-c4ccccc4I)oc2-3)CC1 ZINC000025989404 563021184 /nfs/dbraw/zinc/02/11/84/563021184.db2.gz BJFLDGVBPZVUQD-UHFFFAOYSA-N -1 3 475.282 4.195 1 0 JIAFHM CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000028357871 563061521 /nfs/dbraw/zinc/06/15/21/563061521.db2.gz YDJACBDTHCTAMI-YGKZAACZSA-N -1 3 496.098 4.154 1 0 JIAFHM O=C1CN2CCCC[C@@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000029216695 563098664 /nfs/dbraw/zinc/09/86/64/563098664.db2.gz ZOZZUDHHFSIJQE-QGZVFWFLSA-N -1 3 478.039 4.448 1 0 JIAFHM COc1cc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(CN(C)C)cc2)cc(OC)c1 ZINC000034874609 563117192 /nfs/dbraw/zinc/11/71/92/563117192.db2.gz HLAUOPORXZBGKY-UHFFFAOYSA-N -1 3 493.589 4.253 1 0 JIAFHM CC(C)(C)c1cc(/C=C/C(=O)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)c2c(c1)CCCO2 ZINC000040879548 563152756 /nfs/dbraw/zinc/15/27/56/563152756.db2.gz VNWYSBBCZHIUIE-CSKARUKUSA-N -1 3 460.571 4.149 1 0 JIAFHM O=C(CCCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)[N-]C1=O)Nc1ccccc1 ZINC000040915908 563155534 /nfs/dbraw/zinc/15/55/34/563155534.db2.gz ZGZZSUZVQZTVLZ-UHFFFAOYSA-N -1 3 466.335 4.282 1 0 JIAFHM C[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 ZINC000045187605 563174402 /nfs/dbraw/zinc/17/44/02/563174402.db2.gz FCSVIIYVFJTYBY-HNNXBMFYSA-N -1 3 464.393 4.086 1 0 JIAFHM O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(c2cc(F)cc(F)c2)=C([O-])c2n[nH]cc2[C@@H]1C1CC1 ZINC000049036778 563199014 /nfs/dbraw/zinc/19/90/14/563199014.db2.gz LFHYCKJJQVXMBN-RBUKOAKNSA-N -1 3 498.433 4.181 1 0 JIAFHM Cc1ncc(-c2cnc(N3Cc4c([n-]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013612969 562979741 /nfs/dbraw/zinc/97/97/41/562979741.db2.gz YNUXXMJVZSTPFZ-SANMLTNESA-N -1 3 476.540 4.484 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)OCO3)N(c1ncc(-c3cccnc3)cn1)C2 ZINC000013613018 562979743 /nfs/dbraw/zinc/97/97/43/562979743.db2.gz AKRKBCPZPCYVPG-VWLOTQADSA-N -1 3 461.481 4.218 1 0 JIAFHM O=C(Cc1ccc(I)cc1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013862154 563002720 /nfs/dbraw/zinc/00/27/20/563002720.db2.gz SUMCGKFPGJJPGP-UHFFFAOYSA-N -1 3 470.262 4.191 1 0 JIAFHM O=S(=O)(c1ccc([O-])cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@H](CCc2ccccc2)C1 ZINC000025983500 563020969 /nfs/dbraw/zinc/02/09/69/563020969.db2.gz OFZIKAGJMKZCGO-XMMPIXPASA-N -1 3 488.613 4.328 1 0 JIAFHM O=C([O-])C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817138 563079648 /nfs/dbraw/zinc/07/96/48/563079648.db2.gz AWFCPTZKALKFEK-UHFFFAOYSA-N -1 3 499.550 4.307 1 0 JIAFHM COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(I)c1[O-] ZINC000028881890 563084837 /nfs/dbraw/zinc/08/48/37/563084837.db2.gz RKOYYGHRKMDWAJ-UHFFFAOYSA-N -1 3 484.403 4.467 1 0 JIAFHM CC(=O)c1cccc(Nc2ccc3c(c2)C(=CNc2ccc(N4CCN(C)CC4)cc2)C(=O)[N-]C3=O)c1 ZINC000029050520 563092987 /nfs/dbraw/zinc/09/29/87/563092987.db2.gz JMLAPNWNKUCNEK-IMRQLAEWSA-N -1 3 495.583 4.108 1 0 JIAFHM CC(C)COc1nc2ccc([C@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029547936 563106066 /nfs/dbraw/zinc/10/60/66/563106066.db2.gz HYRGSPBDQNVQAV-SFHVURJKSA-N -1 3 496.571 4.221 1 0 JIAFHM CC(C)COc1nc2ccc([C@H](C)O)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029547936 563106067 /nfs/dbraw/zinc/10/60/67/563106067.db2.gz HYRGSPBDQNVQAV-SFHVURJKSA-N -1 3 496.571 4.221 1 0 JIAFHM Cc1ccc2nc(OC(C)C)c(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c(=O)n2c1 ZINC000029553074 563106444 /nfs/dbraw/zinc/10/64/44/563106444.db2.gz BVIWHTOPFDFFHS-UHFFFAOYSA-N -1 3 452.518 4.228 1 0 JIAFHM Cc1ccc2nc(OC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c(=O)n2c1 ZINC000029553074 563106446 /nfs/dbraw/zinc/10/64/46/563106446.db2.gz BVIWHTOPFDFFHS-UHFFFAOYSA-N -1 3 452.518 4.228 1 0 JIAFHM COc1ccc(C(OCCN2CC(C(=O)[O-])C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000049803324 563204097 /nfs/dbraw/zinc/20/40/97/563204097.db2.gz FHBBMUXBMCACMQ-UHFFFAOYSA-N -1 3 477.557 4.037 1 0 JIAFHM CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326640 563209490 /nfs/dbraw/zinc/20/94/90/563209490.db2.gz YYYUBLPWJUJOSR-CYBMUJFWSA-N -1 3 491.507 4.066 1 0 JIAFHM Cc1cc(COc2ccc(C(=O)Nc3ccccc3[C@H]3NC(=O)[N-]C3=O)cc2)c2ccccc2n1 ZINC000003948925 562930641 /nfs/dbraw/zinc/93/06/41/562930641.db2.gz IKRKDUGQVRSGJX-XMMPIXPASA-N -1 3 466.497 4.255 1 0 JIAFHM Cc1cccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C2)[n-]c3=O)c1 ZINC000008612546 562947899 /nfs/dbraw/zinc/94/78/99/562947899.db2.gz XYIONMRWZHSSOD-OAQYLSRUSA-N -1 3 484.604 4.189 1 0 JIAFHM Cn1cncc1-c1ccc(N2Cc3c([n-]c4ccccc4c3=O)[C@H]2c2ccc3c(c2)CCO3)nc1 ZINC000013613001 562979710 /nfs/dbraw/zinc/97/97/10/562979710.db2.gz LZIMQRPTGQTCJP-HHHXNRCGSA-N -1 3 461.525 4.368 1 0 JIAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760925 562989641 /nfs/dbraw/zinc/98/96/41/562989641.db2.gz YVUPBKZFPLNWMD-ARMFNRFLSA-N -1 3 467.610 4.360 1 0 JIAFHM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN(C)CCOc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2 ZINC000025965962 563020632 /nfs/dbraw/zinc/02/06/32/563020632.db2.gz PUZNPKYWTAXHCD-WXVAWEFUSA-N -1 3 498.645 4.306 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C1CCC2CC1 ZINC000027206915 563041668 /nfs/dbraw/zinc/04/16/68/563041668.db2.gz KPNWBZUJTFCPJL-XGDJGPMMSA-N -1 3 483.572 4.375 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C1CCC2CC1 ZINC000027206915 563041670 /nfs/dbraw/zinc/04/16/70/563041670.db2.gz KPNWBZUJTFCPJL-XGDJGPMMSA-N -1 3 483.572 4.375 1 0 JIAFHM CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@@H]([N-]S(=O)(=O)c2cccc3ccccc32)[C@@H]1O ZINC000027861995 563052183 /nfs/dbraw/zinc/05/21/83/563052183.db2.gz SMCCOIPJDWMVBM-UXHICEINSA-N -1 3 467.465 4.290 1 0 JIAFHM O=S(=O)([N-][C@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1 ZINC000028117450 563056710 /nfs/dbraw/zinc/05/67/10/563056710.db2.gz JLUUIRBCSWTDEQ-BOASQRDMSA-N -1 3 493.094 4.219 1 0 JIAFHM CCCc1cc(C(=O)OC(C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028251256 563058932 /nfs/dbraw/zinc/05/89/32/563058932.db2.gz QZKBNWCETXHKDJ-UHFFFAOYSA-N -1 3 457.534 4.261 1 0 JIAFHM CCCc1cc(C(=O)OC(C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028251256 563058933 /nfs/dbraw/zinc/05/89/33/563058933.db2.gz QZKBNWCETXHKDJ-UHFFFAOYSA-N -1 3 457.534 4.261 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000040488508 563144495 /nfs/dbraw/zinc/14/44/95/563144495.db2.gz BDCHARFCHLOSPQ-CCAIARAVSA-N -1 3 457.534 4.129 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040488508 563144496 /nfs/dbraw/zinc/14/44/96/563144496.db2.gz BDCHARFCHLOSPQ-CCAIARAVSA-N -1 3 457.534 4.129 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccccn3)cn1)C2 ZINC000003942889 562930379 /nfs/dbraw/zinc/93/03/79/562930379.db2.gz WQUZPRFCWILZJO-AREMUKBSSA-N -1 3 459.509 4.425 1 0 JIAFHM O=C(c1cc2ccc(O)cc2o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493122 562970218 /nfs/dbraw/zinc/97/02/18/562970218.db2.gz RISQKYKOQGWYDC-VWLOTQADSA-N -1 3 466.449 4.454 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2)s1 ZINC000029245991 563099408 /nfs/dbraw/zinc/09/94/08/563099408.db2.gz MVKNZYAQWZIGTD-QPLCGJKRSA-N -1 3 467.558 4.144 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2)s1 ZINC000029245991 563099410 /nfs/dbraw/zinc/09/94/10/563099410.db2.gz MVKNZYAQWZIGTD-QPLCGJKRSA-N -1 3 467.558 4.144 1 0 JIAFHM O=C(NCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(O)cc1[O-] ZINC000035064364 563118685 /nfs/dbraw/zinc/11/86/85/563118685.db2.gz MOFQWYMXFRXPKT-SSEXGKCCSA-N -1 3 494.547 4.402 1 0 JIAFHM CCCCCNC(=O)CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCCC ZINC000040403893 563139824 /nfs/dbraw/zinc/13/98/24/563139824.db2.gz KWJACXQCCJXTSU-SFHVURJKSA-N -1 3 494.485 4.033 1 0 JIAFHM Cc1nn(-c2c(Cl)cccc2[N-]S(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12 ZINC000040895448 563153822 /nfs/dbraw/zinc/15/38/22/563153822.db2.gz JWHOPIWZAFADGZ-UHFFFAOYSA-N -1 3 487.025 4.227 1 0 JIAFHM CC(C)CCn1cc2c(n1)nc([N-]C(=O)COc1ccc(Cl)cc1)n1nc(-c3ccco3)nc21 ZINC000045283573 563183435 /nfs/dbraw/zinc/18/34/35/563183435.db2.gz AELXUYMSGIUIDF-UHFFFAOYSA-N -1 3 479.928 4.451 1 0 JIAFHM COC(=O)c1cnc([N-]c2nc([C@H](N)Cc3ccc(Cl)cc3)cs2)nc1C(F)(F)F ZINC000061898284 563209935 /nfs/dbraw/zinc/20/99/35/563209935.db2.gz JRTULEWUUIOBGN-GFCCVEGCSA-N -1 3 457.865 4.378 3 0 JIAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452705 562964812 /nfs/dbraw/zinc/96/48/12/562964812.db2.gz SWYLTTMPRQSEEW-UHFFFAOYSA-N -1 3 460.586 4.448 1 0 JIAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452705 562964813 /nfs/dbraw/zinc/96/48/13/562964813.db2.gz SWYLTTMPRQSEEW-UHFFFAOYSA-N -1 3 460.586 4.448 1 0 JIAFHM CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C ZINC000013537152 562972793 /nfs/dbraw/zinc/97/27/93/562972793.db2.gz FRGVTYYQTLKCFZ-CLJLJLNGSA-N -1 3 495.664 4.443 1 0 JIAFHM CCCCc1nn(-c2cccc(OC)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832638 562999877 /nfs/dbraw/zinc/99/98/77/562999877.db2.gz DPFCLXCSWUMENA-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM CCCCc1nn(-c2cccc(OC)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832638 562999878 /nfs/dbraw/zinc/99/98/78/562999878.db2.gz DPFCLXCSWUMENA-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(Cl)cc2Cl)C[C@H](C)N1 ZINC000026746522 563035017 /nfs/dbraw/zinc/03/50/17/563035017.db2.gz NWTWOYMYGSVYDB-TXEJJXNPSA-N -1 3 464.324 4.321 1 0 JIAFHM COc1ccc(CN(Cc2cc3c(cc2Cl)OCO3)[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000027631941 563047606 /nfs/dbraw/zinc/04/76/06/563047606.db2.gz GRPWIFADFKGVTR-QFIPXVFZSA-N -1 3 469.921 4.481 1 0 JIAFHM CCCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040411563 563140855 /nfs/dbraw/zinc/14/08/55/563140855.db2.gz NMIKZVZAAXMHDX-UHFFFAOYSA-N -1 3 455.308 4.395 1 0 JIAFHM O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCc3ccc(F)cc3)cc([O-])c12 ZINC000040937640 563158428 /nfs/dbraw/zinc/15/84/28/563158428.db2.gz VTLUWDHQZCNTAX-UHFFFAOYSA-N -1 3 463.461 4.245 1 0 JIAFHM COc1ccc([C@@H]2N=C(SC(C(C)=O)=C(C)[O-])N[C@@H](c3ccc4c(c3)CCCC4)C2=O)cc1OC ZINC000049089103 563201802 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CCOC(=O)/C=C1\[C@H]2CCCC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040488507 563144500 /nfs/dbraw/zinc/14/45/00/563144500.db2.gz BDCHARFCHLOSPQ-CKOLWVQMSA-N -1 3 457.534 4.129 1 0 JIAFHM CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N([O-])C=O ZINC000045302625 563186562 /nfs/dbraw/zinc/18/65/62/563186562.db2.gz WMZZMPLMDHHRPU-WQJYWUQFSA-N -1 3 460.619 4.154 1 0 JIAFHM O=C([O-])C[C@H](NS(=O)(=O)c1cccc(-c2cccc(Nc3ncc[nH]3)c2)c1)c1ccccc1 ZINC000013436763 562962445 /nfs/dbraw/zinc/96/24/45/562962445.db2.gz ZYHLKGSZXSXNIB-QFIPXVFZSA-N -1 3 462.531 4.315 1 0 JIAFHM CCCCc1nc(-c2ccc(C)[n+]([O-])n2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742410 562987491 /nfs/dbraw/zinc/98/74/91/562987491.db2.gz YCXVGRRVBAZDNC-UHFFFAOYSA-N -1 3 466.549 4.125 1 0 JIAFHM CCCCc1nc(-c2ccc(C)[n+]([O-])n2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742410 562987492 /nfs/dbraw/zinc/98/74/92/562987492.db2.gz YCXVGRRVBAZDNC-UHFFFAOYSA-N -1 3 466.549 4.125 1 0 JIAFHM 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/nfs/dbraw/zinc/12/13/87/563121387.db2.gz WBWXKDADFCMXPS-UHFFFAOYSA-N -1 3 466.335 4.200 1 0 JIAFHM CCCCCNC(=O)CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCCC ZINC000040403896 563139813 /nfs/dbraw/zinc/13/98/13/563139813.db2.gz KWJACXQCCJXTSU-GOSISDBHSA-N -1 3 494.485 4.033 1 0 JIAFHM CCCCCCOC(=O)C[C@H](NC(=O)c1ccc(OC)c(OC)c1[O-])C(=O)OCCCCCC ZINC000040565453 563145583 /nfs/dbraw/zinc/14/55/83/563145583.db2.gz KDQFZODZHJSIFA-IBGZPJMESA-N -1 3 481.586 4.145 1 0 JIAFHM CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326639 563209477 /nfs/dbraw/zinc/20/94/77/563209477.db2.gz YYYUBLPWJUJOSR-ZDUSSCGKSA-N -1 3 491.507 4.066 1 0 JIAFHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002723419 562925903 /nfs/dbraw/zinc/92/59/03/562925903.db2.gz FKCWHMHZAOMMDK-AWEZNQCLSA-N -1 3 460.943 4.205 3 0 JIAFHM O=C(c1ccc(Br)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000009634140 562956699 /nfs/dbraw/zinc/95/66/99/562956699.db2.gz 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/nfs/dbraw/zinc/08/58/00/563085800.db2.gz OUIHMFRMZPDWQQ-UHFFFAOYSA-N -1 3 472.570 4.479 1 0 JIAFHM FC(F)(F)CCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[n-]3)n2)cc1 ZINC000013452676 562964858 /nfs/dbraw/zinc/96/48/58/562964858.db2.gz UKEJUQOYVBEUGA-UHFFFAOYSA-N -1 3 452.485 4.158 1 0 JIAFHM FC(F)(F)CCCCCCCOc1ccc(-c2nnn(CCCCc3nn[n-]n3)n2)cc1 ZINC000013452676 562964859 /nfs/dbraw/zinc/96/48/59/562964859.db2.gz UKEJUQOYVBEUGA-UHFFFAOYSA-N -1 3 452.485 4.158 1 0 JIAFHM COc1ccc(NC(=O)[N-]c2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000013672037 562982700 /nfs/dbraw/zinc/98/27/00/562982700.db2.gz AISZDPKOHKVRLJ-UHFFFAOYSA-N -1 3 458.482 4.353 1 0 JIAFHM CCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742391 562987426 /nfs/dbraw/zinc/98/74/26/562987426.db2.gz XJWKQZJAAMLZEY-UHFFFAOYSA-N -1 3 494.559 4.365 1 0 JIAFHM CCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742391 562987428 /nfs/dbraw/zinc/98/74/28/562987428.db2.gz XJWKQZJAAMLZEY-UHFFFAOYSA-N -1 3 494.559 4.365 1 0 JIAFHM CC[NH+](CC)CCCc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964931 563009049 /nfs/dbraw/zinc/00/90/49/563009049.db2.gz GJEQAQALXUPUOC-UHFFFAOYSA-N -1 3 462.587 4.478 1 0 JIAFHM CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000014973388 563010048 /nfs/dbraw/zinc/01/00/48/563010048.db2.gz OEGSVMKQKOMMCK-UHFFFAOYSA-N -1 3 451.633 4.394 1 0 in-vitro JIAFHM CCNC(=O)c1noc(-c2cc(CC(C)C)c(O)cc2[O-])c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974922 563010114 /nfs/dbraw/zinc/01/01/14/563010114.db2.gz GVNFOZYVKKSCJY-UHFFFAOYSA-N -1 3 479.577 4.200 1 0 JIAFHM Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCN(CCF)CC3)nc(C)n2)s1 ZINC000028865955 563083648 /nfs/dbraw/zinc/08/36/48/563083648.db2.gz PLZOWXHKTJJSQR-UHFFFAOYSA-N -1 3 490.008 4.291 1 0 JIAFHM COc1ccc(C)c(O[C@H](CCN2CCC(n3c4ccccc4n(CC(=O)[O-])c3=O)CC2)C(C)C)c1 ZINC000028874830 563084290 /nfs/dbraw/zinc/08/42/90/563084290.db2.gz IARHSJXOPBHUQS-RUZDIDTESA-N -1 3 495.620 4.335 1 0 JIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1nc(C)n2C ZINC000029473930 563104751 /nfs/dbraw/zinc/10/47/51/563104751.db2.gz UZGBUPWBTBTCOF-UHFFFAOYSA-N -1 3 453.554 4.326 1 0 JIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1nc(C)n2C ZINC000029473930 563104752 /nfs/dbraw/zinc/10/47/52/563104752.db2.gz UZGBUPWBTBTCOF-UHFFFAOYSA-N -1 3 453.554 4.326 1 0 JIAFHM CCCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029552802 563106464 /nfs/dbraw/zinc/10/64/64/563106464.db2.gz QWOANCLUUDIFNO-UHFFFAOYSA-N -1 3 452.518 4.311 1 0 JIAFHM CCCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029552802 563106466 /nfs/dbraw/zinc/10/64/66/563106466.db2.gz QWOANCLUUDIFNO-UHFFFAOYSA-N -1 3 452.518 4.311 1 0 JIAFHM CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)c2ccccc2C(=O)c2c(O)ccc([O-])c21 ZINC000033917537 563111330 /nfs/dbraw/zinc/11/13/30/563111330.db2.gz AWXNTJYQTMIMKC-UHFFFAOYSA-N -1 3 457.482 4.279 1 0 JIAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1c1ccc(F)cc1 ZINC000034073730 563111990 /nfs/dbraw/zinc/11/19/90/563111990.db2.gz ADXKCSSQQQNHHM-IBGZPJMESA-N -1 3 457.527 4.170 1 0 JIAFHM O=C(C=C1CCN(C(=O)c2ccccc2[O-])CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 ZINC000043024685 563165300 /nfs/dbraw/zinc/16/53/00/563165300.db2.gz TVBOHVNCFNQWSW-RUZDIDTESA-N -1 3 487.575 4.238 1 0 JIAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCN3CCOCC3)c1cc2-c1ccccc1Cl ZINC000045497289 563196009 /nfs/dbraw/zinc/19/60/09/563196009.db2.gz PNIGLJQLNIHYSA-UHFFFAOYSA-N -1 3 489.959 4.426 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccc(OC)cc2)s1 ZINC000049888650 563204638 /nfs/dbraw/zinc/20/46/38/563204638.db2.gz SKPYAFCNTMHTRP-RQZHXJHFSA-N -1 3 497.584 4.152 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccc(OC)cc2)s1 ZINC000049888650 563204639 /nfs/dbraw/zinc/20/46/39/563204639.db2.gz SKPYAFCNTMHTRP-RQZHXJHFSA-N -1 3 497.584 4.152 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccc(C)cc2)s1 ZINC000049882033 563204665 /nfs/dbraw/zinc/20/46/65/563204665.db2.gz BPRUCZYVLNBHSJ-RQZHXJHFSA-N -1 3 481.585 4.452 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccc(C)cc2)s1 ZINC000049882033 563204666 /nfs/dbraw/zinc/20/46/66/563204666.db2.gz BPRUCZYVLNBHSJ-RQZHXJHFSA-N -1 3 481.585 4.452 1 0 JIAFHM CN(Cc1ccccc1)C(=O)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013559282 562974898 /nfs/dbraw/zinc/97/48/98/562974898.db2.gz ULFBYLWJDCVFRO-RUZDIDTESA-N -1 3 453.498 4.414 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccncc3)cn1)C2 ZINC000013612995 562979675 /nfs/dbraw/zinc/97/96/75/562979675.db2.gz JLDSXNHKACMUAT-AREMUKBSSA-N -1 3 459.509 4.425 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccncc3)cn1)C2 ZINC000013612991 562979694 /nfs/dbraw/zinc/97/96/94/562979694.db2.gz JLDSXNHKACMUAT-SANMLTNESA-N -1 3 459.509 4.425 1 0 JIAFHM Cc1ncc(-c2cnc(N3Cc4c([n-]c5ccccc5c4=O)[C@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013612972 562979715 /nfs/dbraw/zinc/97/97/15/562979715.db2.gz YNUXXMJVZSTPFZ-AREMUKBSSA-N -1 3 476.540 4.484 1 0 JIAFHM CCCCS(=O)(=O)[N-][C@@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 ZINC000028349853 563060965 /nfs/dbraw/zinc/06/09/65/563060965.db2.gz AGBFLBLTGLJOGT-VWLOTQADSA-N -1 3 457.640 4.119 1 0 JIAFHM O=C1COC2(CN1[C@H]1CCN(Cc3ccc([O-])cc3Cl)C1)c1ccccc1-c1ccccc12 ZINC000045316347 563187551 /nfs/dbraw/zinc/18/75/51/563187551.db2.gz OOECQECFBDRDPB-IBGZPJMESA-N -1 3 460.961 4.403 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccc(F)cc2)s1 ZINC000049748918 563203274 /nfs/dbraw/zinc/20/32/74/563203274.db2.gz XVFMBIHBWXADDL-RFBIWTDZSA-N -1 3 485.548 4.283 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccc(F)cc2)s1 ZINC000049748918 563203275 /nfs/dbraw/zinc/20/32/75/563203275.db2.gz XVFMBIHBWXADDL-RFBIWTDZSA-N -1 3 485.548 4.283 1 0 JIAFHM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1 ZINC000058603486 563208453 /nfs/dbraw/zinc/20/84/53/563208453.db2.gz DOQWXXFLJCNROA-UHFFFAOYSA-N -1 3 474.410 4.318 1 0 JIAFHM CCCCc1nn(CC(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555164 562921394 /nfs/dbraw/zinc/92/13/94/562921394.db2.gz SLLKEOIZGYGZBQ-UHFFFAOYSA-N -1 3 493.571 4.166 1 0 JIAFHM CCCCc1nn(CC(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555164 562921395 /nfs/dbraw/zinc/92/13/95/562921395.db2.gz SLLKEOIZGYGZBQ-UHFFFAOYSA-N -1 3 493.571 4.166 1 0 JIAFHM COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(=O)c-3c2[O-])cc(O)c1OC ZINC000003198514 562926756 /nfs/dbraw/zinc/92/67/56/562926756.db2.gz WSKWDXWDFFVUKX-UHFFFAOYSA-N -1 3 450.443 4.476 3 0 in-vitro JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(c1ncc(-c3cccnc3)cn1)C2 ZINC000013613021 562979690 /nfs/dbraw/zinc/97/96/90/562979690.db2.gz AKRKBCPZPCYVPG-RUZDIDTESA-N -1 3 461.481 4.218 1 0 JIAFHM O=c1n(CCc2ccccc2)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832711 563000070 /nfs/dbraw/zinc/00/00/70/563000070.db2.gz FJQWCQIXMQXZEC-UHFFFAOYSA-N -1 3 463.545 4.060 1 0 JIAFHM O=c1n(CCc2ccccc2)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832711 563000071 /nfs/dbraw/zinc/00/00/71/563000071.db2.gz FJQWCQIXMQXZEC-UHFFFAOYSA-N -1 3 463.545 4.060 1 0 JIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1OC(=O)NC ZINC000013832859 563000177 /nfs/dbraw/zinc/00/01/77/563000177.db2.gz MEXXWQPSJIDNHB-UHFFFAOYSA-N -1 3 457.538 4.454 1 0 JIAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1OC(=O)NC ZINC000013832859 563000178 /nfs/dbraw/zinc/00/01/78/563000178.db2.gz MEXXWQPSJIDNHB-UHFFFAOYSA-N -1 3 457.538 4.454 1 0 JIAFHM CCCCc1nn(C[C@@H](O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013896366 563004288 /nfs/dbraw/zinc/00/42/88/563004288.db2.gz ALBYDBQPQVBCCO-RUZDIDTESA-N -1 3 495.587 4.016 1 0 JIAFHM CCCCc1nn(C[C@@H](O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013896366 563004290 /nfs/dbraw/zinc/00/42/90/563004290.db2.gz ALBYDBQPQVBCCO-RUZDIDTESA-N -1 3 495.587 4.016 1 0 JIAFHM NC(=O)N([O-])Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1 ZINC000026382580 563026905 /nfs/dbraw/zinc/02/69/05/563026905.db2.gz WTUOCEYWCJZOOS-HSZRJFAPSA-N -1 3 454.958 4.110 1 0 JIAFHM CCOC(=O)/C=C1\CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028003769 563054407 /nfs/dbraw/zinc/05/44/07/563054407.db2.gz RZNQMKRGLQLJKF-HMMYKYKNSA-N -1 3 457.534 4.273 1 0 JIAFHM CCOC(=O)/C=C1\CC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028003769 563054408 /nfs/dbraw/zinc/05/44/08/563054408.db2.gz RZNQMKRGLQLJKF-HMMYKYKNSA-N -1 3 457.534 4.273 1 0 JIAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2C[C@H]1C(=O)[O-] ZINC000029416921 563103766 /nfs/dbraw/zinc/10/37/66/563103766.db2.gz HKVDELXIQDZGLV-DQEYMECFSA-N -1 3 484.552 4.330 1 0 JIAFHM CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c([O-])c2C(=O)O1 ZINC000040934128 563157260 /nfs/dbraw/zinc/15/72/60/563157260.db2.gz UZYHYMLJNHZVAQ-UOBOLQLRSA-N -1 3 457.542 4.489 1 0 JIAFHM O=C1COC2(CN1[C@@H]1CCN(Cc3ccc([O-])c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045323812 563188889 /nfs/dbraw/zinc/18/88/89/563188889.db2.gz ZPUGIYRWELBSBR-LJQANCHMSA-N -1 3 460.961 4.403 1 0 JIAFHM NS(=O)(=O)c1cc(Cl)c(NC(=S)[N-]C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000001658448 562922810 /nfs/dbraw/zinc/92/28/10/562922810.db2.gz IGMGXAZDAFZRLD-UHFFFAOYSA-N -1 3 488.205 4.466 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)OCO3)N(S(=O)(=O)C=Cc1ccccc1)C2 ZINC000013559276 562974880 /nfs/dbraw/zinc/97/48/80/562974880.db2.gz GRGSMUKGFWZWOG-ZOGNMOHXSA-N -1 3 472.522 4.163 1 0 JIAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C1(c2ccccc2)CCCC1 ZINC000013582997 562975994 /nfs/dbraw/zinc/97/59/94/562975994.db2.gz QCIBLZOXIYYDOQ-BHQPJMTKSA-N -1 3 499.696 4.131 1 0 JIAFHM CCCCc1nc2c(cccc2C(N)=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828053 562998862 /nfs/dbraw/zinc/99/88/62/562998862.db2.gz KKTYSKIKXRYUFD-UHFFFAOYSA-N -1 3 451.534 4.373 1 0 JIAFHM CCCCc1nc2c(cccc2C(N)=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828053 562998863 /nfs/dbraw/zinc/99/88/63/562998863.db2.gz KKTYSKIKXRYUFD-UHFFFAOYSA-N -1 3 451.534 4.373 1 0 JIAFHM CCCCc1nn(-c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832642 562999823 /nfs/dbraw/zinc/99/98/23/562999823.db2.gz VYPSRXIGJWWYNU-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM CCCCc1nn(-c2ccc(OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832642 562999824 /nfs/dbraw/zinc/99/98/24/562999824.db2.gz VYPSRXIGJWWYNU-UHFFFAOYSA-N -1 3 481.560 4.281 1 0 JIAFHM CCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832652 562999880 /nfs/dbraw/zinc/99/98/80/562999880.db2.gz DNYAPNXIBFDABQ-UHFFFAOYSA-N -1 3 494.603 4.338 1 0 JIAFHM CCCCc1nn(-c2ccccc2N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832652 562999881 /nfs/dbraw/zinc/99/98/81/562999881.db2.gz DNYAPNXIBFDABQ-UHFFFAOYSA-N -1 3 494.603 4.338 1 0 JIAFHM CCCCc1cn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1 ZINC000026003294 563021378 /nfs/dbraw/zinc/02/13/78/563021378.db2.gz OAQFVLBFBMSCLM-UHFFFAOYSA-N -1 3 451.534 4.272 1 0 JIAFHM CCCCc1cn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1 ZINC000026003294 563021379 /nfs/dbraw/zinc/02/13/79/563021379.db2.gz OAQFVLBFBMSCLM-UHFFFAOYSA-N -1 3 451.534 4.272 1 0 JIAFHM CCc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1CC ZINC000026830493 563036300 /nfs/dbraw/zinc/03/63/00/563036300.db2.gz OWEBPOZOUHRVAW-IGKIAQTJSA-N -1 3 482.646 4.496 1 0 JIAFHM CCc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1CC ZINC000026830482 563036310 /nfs/dbraw/zinc/03/63/10/563036310.db2.gz OWEBPOZOUHRVAW-SHQCIBLASA-N -1 3 482.646 4.496 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2CCCC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027207309 563041765 /nfs/dbraw/zinc/04/17/65/563041765.db2.gz BDCHARFCHLOSPQ-WZVFGVIXSA-N -1 3 457.534 4.129 1 0 JIAFHM CCOC(=O)/C=C1\[C@@H]2CCCC[C@@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027207309 563041766 /nfs/dbraw/zinc/04/17/66/563041766.db2.gz BDCHARFCHLOSPQ-WZVFGVIXSA-N -1 3 457.534 4.129 1 0 JIAFHM CN(C)C[C@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027902808 563053430 /nfs/dbraw/zinc/05/34/30/563053430.db2.gz YZIMZVLLYYLUDQ-AREMUKBSSA-N -1 3 467.516 4.023 1 0 JIAFHM CC(C)C(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897125 563085796 /nfs/dbraw/zinc/08/57/96/563085796.db2.gz XQKQVXGCURBIRV-UHFFFAOYSA-N -1 3 458.543 4.089 1 0 JIAFHM O=C([N-][C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc54)CC3)ccc21)C(F)(F)F ZINC000029038720 563090989 /nfs/dbraw/zinc/09/09/89/563090989.db2.gz NATFNVDYLPURMJ-HXUWFJFHSA-N -1 3 474.552 4.327 1 0 JIAFHM CCN(CC)CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000038140983 563131244 /nfs/dbraw/zinc/13/12/44/563131244.db2.gz YDJACBDTHCTAMI-MFEFFIJZSA-N -1 3 496.098 4.154 1 0 JIAFHM O=c1[nH]c2cccc(Oc3ccc([N-]S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)c2[nH]1 ZINC000045366576 563193138 /nfs/dbraw/zinc/19/31/38/563193138.db2.gz JZFWIQBFJMBMKY-UHFFFAOYSA-N -1 3 465.409 4.348 1 0 JIAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2C(=O)c2ccccc2-c2nnn[n-]2)c1 ZINC000003783775 562927909 /nfs/dbraw/zinc/92/79/09/562927909.db2.gz AFOQZUNUKPCIHO-UHFFFAOYSA-N -1 3 476.544 4.482 1 0 JIAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2C(=O)c2ccccc2-c2nn[n-]n2)c1 ZINC000003783775 562927910 /nfs/dbraw/zinc/92/79/10/562927910.db2.gz AFOQZUNUKPCIHO-UHFFFAOYSA-N -1 3 476.544 4.482 1 0 JIAFHM Cc1c2c(c(C)c(O)c1C)[C@H](CN(C)CCOc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000003985907 562931531 /nfs/dbraw/zinc/93/15/31/562931531.db2.gz ICIVVTHCJYUIFR-LEWJYISDSA-N -1 3 498.645 4.477 1 0 JIAFHM CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(OCC(=O)[O-])c1 ZINC000006718446 562938167 /nfs/dbraw/zinc/93/81/67/562938167.db2.gz YRWWZNCXCQAWEQ-OAQYLSRUSA-N -1 3 464.484 4.007 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3cccnc3)cn1)C2 ZINC000013612988 562979728 /nfs/dbraw/zinc/97/97/28/562979728.db2.gz OZFGMEDIACSMLO-AREMUKBSSA-N -1 3 459.509 4.425 1 0 JIAFHM CCCCc1nc(-c2ccc(C)n[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742409 562987403 /nfs/dbraw/zinc/98/74/03/562987403.db2.gz URCNEAPQJVXXBJ-UHFFFAOYSA-N -1 3 466.549 4.125 1 0 JIAFHM CCCCc1nc(-c2ccc(C)n[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742409 562987405 /nfs/dbraw/zinc/98/74/05/562987405.db2.gz URCNEAPQJVXXBJ-UHFFFAOYSA-N -1 3 466.549 4.125 1 0 JIAFHM COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)[n-]2)CCCC4)CC1 ZINC000013761021 562989653 /nfs/dbraw/zinc/98/96/53/562989653.db2.gz WJTNHPWGWQAUPE-UHFFFAOYSA-N -1 3 470.664 4.176 1 0 JIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1[C@@H](O)CC(=O)OCC ZINC000013832853 563000104 /nfs/dbraw/zinc/00/01/04/563000104.db2.gz OMMCMADMYVGPEA-DEOSSOPVSA-N -1 3 486.576 4.332 1 0 JIAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1[C@@H](O)CC(=O)OCC ZINC000013832853 563000106 /nfs/dbraw/zinc/00/01/06/563000106.db2.gz OMMCMADMYVGPEA-DEOSSOPVSA-N -1 3 486.576 4.332 1 0 JIAFHM CCc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1CC ZINC000026830490 563036304 /nfs/dbraw/zinc/03/63/04/563036304.db2.gz OWEBPOZOUHRVAW-SQHAQQRYSA-N -1 3 482.646 4.496 1 0 JIAFHM CC[C@@H](C)c1ncc(CNCCOC)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569225 563070371 /nfs/dbraw/zinc/07/03/71/563070371.db2.gz RVFSZFLJRWJHQF-CYBMUJFWSA-N -1 3 453.427 4.434 1 0 JIAFHM O=C([N-][C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21)C(F)(F)F ZINC000029038581 563090759 /nfs/dbraw/zinc/09/07/59/563090759.db2.gz ZUJPXZIUFHGAJI-HXUWFJFHSA-N -1 3 474.552 4.327 1 0 JIAFHM Cc1cc2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nnc2cc1-c1cc([O-])ccc1Cl ZINC000035835020 563120699 /nfs/dbraw/zinc/12/06/99/563120699.db2.gz CPKWNMKGJMCCPZ-UHFFFAOYSA-N -1 3 488.979 4.490 1 0 JIAFHM CCCCc1nc2ccc(CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222138 563124441 /nfs/dbraw/zinc/12/44/41/563124441.db2.gz URHMGJHRXOWZRH-UHFFFAOYSA-N -1 3 466.545 4.127 1 0 JIAFHM CCCCc1nc2ccc(CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222138 563124443 /nfs/dbraw/zinc/12/44/43/563124443.db2.gz URHMGJHRXOWZRH-UHFFFAOYSA-N -1 3 466.545 4.127 1 0 JIAFHM O=C1COC2(CN1[C@@H]1CCN(Cc3ccc([O-])cc3Cl)C1)c1ccccc1-c1ccccc12 ZINC000045316343 563187513 /nfs/dbraw/zinc/18/75/13/563187513.db2.gz OOECQECFBDRDPB-LJQANCHMSA-N -1 3 460.961 4.403 1 0 JIAFHM Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[n-]c(=O)c2c1C ZINC000059856000 563209384 /nfs/dbraw/zinc/20/93/84/563209384.db2.gz DWCWRMNZCYONIV-UHFFFAOYSA-N -1 3 465.648 4.454 1 0 JIAFHM CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001552277 562921248 /nfs/dbraw/zinc/92/12/48/562921248.db2.gz CLIGTAMVAYBTCT-UHFFFAOYSA-N -1 3 465.561 4.331 1 0 JIAFHM CCCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001552277 562921250 /nfs/dbraw/zinc/92/12/50/562921250.db2.gz CLIGTAMVAYBTCT-UHFFFAOYSA-N -1 3 465.561 4.331 1 0 JIAFHM CCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21 ZINC000013472339 562965846 /nfs/dbraw/zinc/96/58/46/562965846.db2.gz GQNTYJRUQFVQDY-UHFFFAOYSA-N -1 3 467.287 4.160 1 0 JIAFHM CCCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746922 562988217 /nfs/dbraw/zinc/98/82/17/562988217.db2.gz JIGJEGNQTUNWHV-WDDWZANVSA-N -1 3 496.604 4.304 1 0 JIAFHM CCCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746940 562988300 /nfs/dbraw/zinc/98/83/00/562988300.db2.gz BSMQWDCPKODFQI-WDDWZANVSA-N -1 3 496.604 4.304 1 0 JIAFHM CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832631 562999741 /nfs/dbraw/zinc/99/97/41/562999741.db2.gz KYTVRGJDSRRIEG-UHFFFAOYSA-N -1 3 451.534 4.272 1 0 JIAFHM CCCCc1nn(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832631 562999742 /nfs/dbraw/zinc/99/97/42/562999742.db2.gz KYTVRGJDSRRIEG-UHFFFAOYSA-N -1 3 451.534 4.272 1 0 JIAFHM O=c1nc(CN2CCN(c3ccc(O)cc3)CC2)[n-]c2scc(-c3ccc(Cl)cc3)c21 ZINC000013865768 563004074 /nfs/dbraw/zinc/00/40/74/563004074.db2.gz FYSOLOBOMJZVJU-UHFFFAOYSA-N -1 3 452.967 4.333 3 0 JIAFHM CCOC(=O)/C=C1\[C@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027207319 563041782 /nfs/dbraw/zinc/04/17/82/563041782.db2.gz BDCHARFCHLOSPQ-VLKXPGFESA-N -1 3 457.534 4.129 1 0 JIAFHM CCOC(=O)/C=C1\[C@H]2CCCC[C@H]2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027207319 563041784 /nfs/dbraw/zinc/04/17/84/563041784.db2.gz BDCHARFCHLOSPQ-VLKXPGFESA-N -1 3 457.534 4.129 1 0 JIAFHM O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1 ZINC000027556725 563046407 /nfs/dbraw/zinc/04/64/07/563046407.db2.gz HXZCQTGJBYQSSB-AWNIVKPZSA-N -1 3 473.526 4.292 1 0 JIAFHM CC(C)CCn1c(Cn2c3ccccc3n(CCCCCc3nnn[n-]3)c2=O)nc2ccccc21 ZINC000028570362 563070748 /nfs/dbraw/zinc/07/07/48/563070748.db2.gz TZLWYMNCHSNKGL-UHFFFAOYSA-N -1 3 472.597 4.173 1 0 JIAFHM CC(C)CCn1c(Cn2c3ccccc3n(CCCCCc3nn[n-]n3)c2=O)nc2ccccc21 ZINC000028570362 563070749 /nfs/dbraw/zinc/07/07/49/563070749.db2.gz TZLWYMNCHSNKGL-UHFFFAOYSA-N -1 3 472.597 4.173 1 0 JIAFHM O=C([N-][C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21)C(F)(F)F ZINC000029038583 563090791 /nfs/dbraw/zinc/09/07/91/563090791.db2.gz ZUJPXZIUFHGAJI-FQEVSTJZSA-N -1 3 474.552 4.327 1 0 JIAFHM NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nn[n-]n4)cc(Br)c3[O-])c(Cc3ccccc3)c2c1 ZINC000029483481 563105415 /nfs/dbraw/zinc/10/54/15/563105415.db2.gz CHAKXPPMMOYNDT-UHFFFAOYSA-N -1 3 488.349 4.358 1 0 JIAFHM O=S(=O)([N-]c1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1 ZINC000049110654 563202235 /nfs/dbraw/zinc/20/22/35/563202235.db2.gz GSIRAOVJCFHRIN-UHFFFAOYSA-N -1 3 458.587 4.478 1 0 JIAFHM CCCCNc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326899 563209466 /nfs/dbraw/zinc/20/94/66/563209466.db2.gz XMVHQIOFHLZTCP-CYBMUJFWSA-N -1 3 490.523 4.243 1 0 JIAFHM COc1cc(-c2coc3cc4c(c(OC(C)=O)c3c2=O)C=CC(C)(C)O4)c([O-])cc1OC(C)=O ZINC000095486331 291524842 /nfs/dbraw/zinc/52/48/42/291524842.db2.gz KCDHOPMVVAYNRS-UHFFFAOYSA-N -1 3 466.442 4.209 1 0 biogenic,in-vitro JIAFHM Cc1cc(C)c(NC(=O)[C@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(C)c1 ZINC000009610586 562956722 /nfs/dbraw/zinc/95/67/22/562956722.db2.gz JHMPLCCJSHNUMD-RUZDIDTESA-N -1 3 477.586 4.155 1 0 JIAFHM CCCCc1nc(-c2nc(C)c[n+]([O-])c2C)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742406 562987439 /nfs/dbraw/zinc/98/74/39/562987439.db2.gz KVGLEKDVYFQJPF-UHFFFAOYSA-N -1 3 480.576 4.433 1 0 JIAFHM CCCCc1nc(-c2nc(C)c[n+]([O-])c2C)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742406 562987441 /nfs/dbraw/zinc/98/74/41/562987441.db2.gz KVGLEKDVYFQJPF-UHFFFAOYSA-N -1 3 480.576 4.433 1 0 JIAFHM CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742405 562987500 /nfs/dbraw/zinc/98/75/00/562987500.db2.gz LTTQZRNKDJRIPL-UHFFFAOYSA-N -1 3 480.576 4.433 1 0 JIAFHM CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742405 562987501 /nfs/dbraw/zinc/98/75/01/562987501.db2.gz LTTQZRNKDJRIPL-UHFFFAOYSA-N -1 3 480.576 4.433 1 0 JIAFHM Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc([O-])c23)cc1 ZINC000013776627 562991002 /nfs/dbraw/zinc/99/10/02/562991002.db2.gz SYZXLXOQSSXUNZ-UHFFFAOYSA-N -1 3 453.502 4.209 1 0 JIAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1 ZINC000015952244 563012666 /nfs/dbraw/zinc/01/26/66/563012666.db2.gz JHRQHLQSBFCUSQ-QHCPKHFHSA-N -1 3 482.540 4.055 3 0 JIAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1 ZINC000015952244 563012667 /nfs/dbraw/zinc/01/26/67/563012667.db2.gz JHRQHLQSBFCUSQ-QHCPKHFHSA-N -1 3 482.540 4.055 3 0 JIAFHM O=C([N-][C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1c(F)c(F)c(F)c(F)c1F ZINC000026377163 563026282 /nfs/dbraw/zinc/02/62/82/563026282.db2.gz SRWCSGYYFABSPA-FQEVSTJZSA-N -1 3 463.337 4.067 1 0 JIAFHM CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885273 563084937 /nfs/dbraw/zinc/08/49/37/563084937.db2.gz QURQPBWFWDKVCC-UHFFFAOYSA-N -1 3 455.522 4.185 1 0 JIAFHM CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885273 563084938 /nfs/dbraw/zinc/08/49/38/563084938.db2.gz QURQPBWFWDKVCC-UHFFFAOYSA-N -1 3 455.522 4.185 1 0 JIAFHM O=S(=O)([N-]CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1 ZINC000029125683 563094880 /nfs/dbraw/zinc/09/48/80/563094880.db2.gz PJZDDXYGJPHRMW-UHFFFAOYSA-N -1 3 477.841 4.299 1 0 JIAFHM CCCCCNC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCCCC ZINC000040408623 563140369 /nfs/dbraw/zinc/14/03/69/563140369.db2.gz GIGQNGGEXADNQT-LJQANCHMSA-N -1 3 494.485 4.033 1 0 JIAFHM CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000040933215 563156752 /nfs/dbraw/zinc/15/67/52/563156752.db2.gz HOCMQHWZEDLVLB-QHCPKHFHSA-N -1 3 459.546 4.322 1 0 JIAFHM C[C@@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 ZINC000045187608 563174450 /nfs/dbraw/zinc/17/44/50/563174450.db2.gz FCSVIIYVFJTYBY-OAHLLOKOSA-N -1 3 464.393 4.086 1 0 JIAFHM C[C@@H]([C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)Nc1cccnc1)C(C)(C)C)N([O-])C=O ZINC000045189027 563175055 /nfs/dbraw/zinc/17/50/55/563175055.db2.gz LDYWQQHEAZXPBA-MTNREXPMSA-N -1 3 489.016 4.080 1 0 JIAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[n-]2)c(F)c1)Cc1ccccc1F ZINC000049047133 563199506 /nfs/dbraw/zinc/19/95/06/563199506.db2.gz CFOGJDJXLGLSCI-UHFFFAOYSA-N -1 3 475.908 4.189 1 0 JIAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nn[n-]n2)c(F)c1)Cc1ccccc1F ZINC000049047133 563199507 /nfs/dbraw/zinc/19/95/07/563199507.db2.gz CFOGJDJXLGLSCI-UHFFFAOYSA-N -1 3 475.908 4.189 1 0 JIAFHM C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000004148866 526257352 /nfs/dbraw/zinc/25/73/52/526257352.db2.gz UNQAFCRGVDNAIH-BHYGNILZSA-N -1 3 485.469 4.095 1 0 JIAFHM CCCC[C@@H](/C=C(\C)C(=O)[O-])N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C ZINC000013583085 562976013 /nfs/dbraw/zinc/97/60/13/562976013.db2.gz XAAJUZLUTMAFIK-FHORHEEPSA-N -1 3 487.685 4.131 1 0 JIAFHM CCCCc1nn(-c2ccccc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832648 562999829 /nfs/dbraw/zinc/99/98/29/562999829.db2.gz UNZOQQZSMJFXOL-UHFFFAOYSA-N -1 3 469.524 4.411 1 0 JIAFHM CCCCc1nn(-c2ccccc2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832648 562999830 /nfs/dbraw/zinc/99/98/30/562999830.db2.gz UNZOQQZSMJFXOL-UHFFFAOYSA-N -1 3 469.524 4.411 1 0 JIAFHM Cc1c2c(c(C)c(O)c1C)[C@@H](CN(C)CCOc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000013912051 563004533 /nfs/dbraw/zinc/00/45/33/563004533.db2.gz ICIVVTHCJYUIFR-RTWAWAEBSA-N -1 3 498.645 4.477 1 0 JIAFHM Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCC(CO)CC3)nc(C)n2)s1 ZINC000014952227 563007231 /nfs/dbraw/zinc/00/72/31/563007231.db2.gz VPMWKVFVQULRSZ-UHFFFAOYSA-N -1 3 473.002 4.408 1 0 JIAFHM CCCCS(=O)(=O)[N-][C@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 ZINC000028349861 563061021 /nfs/dbraw/zinc/06/10/21/563061021.db2.gz AGBFLBLTGLJOGT-RUZDIDTESA-N -1 3 457.640 4.119 1 0 JIAFHM Cc1cc(Br)cc2[n-]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc21 ZINC000028703658 563075082 /nfs/dbraw/zinc/07/50/82/563075082.db2.gz HHYOQRDAWFAMAJ-INIZCTEOSA-N -1 3 453.340 4.005 1 0 JIAFHM Cc1cc(Br)cc2nc(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)[n-]c21 ZINC000028703658 563075083 /nfs/dbraw/zinc/07/50/83/563075083.db2.gz HHYOQRDAWFAMAJ-INIZCTEOSA-N -1 3 453.340 4.005 1 0 JIAFHM CCCOc1nc2ccc(C)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029489598 563105723 /nfs/dbraw/zinc/10/57/23/563105723.db2.gz GAWHHIULHLVZGL-UHFFFAOYSA-N -1 3 452.518 4.230 1 0 JIAFHM CCCOc1nc2ccc(C)cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029489598 563105726 /nfs/dbraw/zinc/10/57/26/563105726.db2.gz GAWHHIULHLVZGL-UHFFFAOYSA-N -1 3 452.518 4.230 1 0 JIAFHM CC(C)CCc1cc(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c([O-])c2ccccc12 ZINC000043066724 563166080 /nfs/dbraw/zinc/16/60/80/563166080.db2.gz ZXAXGRQAPQCXLS-UHFFFAOYSA-N -1 3 487.603 4.067 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2C)s1 ZINC000049882041 563204652 /nfs/dbraw/zinc/20/46/52/563204652.db2.gz BXQQKGICZWOYKB-RQZHXJHFSA-N -1 3 481.585 4.452 1 0 JIAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2C)s1 ZINC000049882041 563204653 /nfs/dbraw/zinc/20/46/53/563204653.db2.gz BXQQKGICZWOYKB-RQZHXJHFSA-N -1 3 481.585 4.452 1 0 JIAFHM CC(C)N(Cc1ccccc1)C(=O)[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610589 562956720 /nfs/dbraw/zinc/95/67/20/562956720.db2.gz XPIMMZXDWLLRGV-SANMLTNESA-N -1 3 491.613 4.028 1 0 JIAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3cccnc3)cn1)C2 ZINC000013612985 562979721 /nfs/dbraw/zinc/97/97/21/562979721.db2.gz OZFGMEDIACSMLO-SANMLTNESA-N -1 3 459.509 4.425 1 0 JIAFHM O=S(=O)(c1ccc([O-])cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)[C@@H](CCc2ccccc2)C1 ZINC000025983510 563020935 /nfs/dbraw/zinc/02/09/35/563020935.db2.gz OFZIKAGJMKZCGO-DEOSSOPVSA-N -1 3 488.613 4.328 1 0 JIAFHM [NH3+]CCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(CP(=O)([O-])[O-])cc2)C1=O ZINC000028820341 563080601 /nfs/dbraw/zinc/08/06/01/563080601.db2.gz PFFDNQMJRHMNCU-DEOSSOPVSA-N -1 3 491.528 4.246 1 0 JIAFHM CCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885360 563084928 /nfs/dbraw/zinc/08/49/28/563084928.db2.gz XFSBKAIGEYIFPG-UHFFFAOYSA-N -1 3 455.522 4.185 1 0 JIAFHM CCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885360 563084929 /nfs/dbraw/zinc/08/49/29/563084929.db2.gz XFSBKAIGEYIFPG-UHFFFAOYSA-N -1 3 455.522 4.185 1 0 JIAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2I)[nH]c2ccc(O)cc21 ZINC000034804191 563116425 /nfs/dbraw/zinc/11/64/25/563116425.db2.gz YLQOGRZRINGNRI-UHFFFAOYSA-N -1 3 454.223 4.182 1 0 JIAFHM CC1(C)c2[nH]nc([N-]c3nccc(C(F)(F)F)n3)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 ZINC000035902660 563121117 /nfs/dbraw/zinc/12/11/17/563121117.db2.gz WALQJTWGHLZIMZ-HIFRSBDPSA-N -1 3 457.460 4.279 1 0 JIAFHM CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@]1([O-])OC ZINC000040411818 563140861 /nfs/dbraw/zinc/14/08/61/563140861.db2.gz UHCVHJHATKRASV-CLJLJLNGSA-N -1 3 460.461 4.088 1 0 JIAFHM CO[C@]1([O-])C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000040411821 563140866 /nfs/dbraw/zinc/14/08/66/563140866.db2.gz UHCVHJHATKRASV-FTJBHMTQSA-N -1 3 460.461 4.088 1 0 JIAFHM COc1c2c(ccc1[C@]1(O)COc3c4c(cc([O-])c3C1=O)OC(C)(C)CC4)OC(C)(C)CC2 ZINC000043020842 563164985 /nfs/dbraw/zinc/16/49/85/563164985.db2.gz VTNVBSWKRFKHFA-AREMUKBSSA-N -1 3 454.519 4.071 1 0 JIAFHM CS(=O)(=O)CCNCc1nc(-c2ccc3c(c2)nccc3Nc2ccc(F)c([O-])c2)cs1 ZINC000045228907 563180569 /nfs/dbraw/zinc/18/05/69/563180569.db2.gz XQNOVAUXVQMZIU-UHFFFAOYSA-N -1 3 472.567 4.081 1 0 JIAFHM CN1CCC=C(C(=O)NCC(C)(C)c2nc(-c3ccc(Cl)c([O-])c3)c(-c3ccncc3)[nH]2)C1 ZINC000045302721 563186682 /nfs/dbraw/zinc/18/66/82/563186682.db2.gz PEDGWCYCEHZYSX-UHFFFAOYSA-N -1 3 465.985 4.153 1 0 JIAFHM CCCCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCN(Cc2c[nH]c(C)n2)CC3)cc1 ZINC000049014403 563197134 /nfs/dbraw/zinc/19/71/34/563197134.db2.gz IEWQTFGFLPFFRK-UHFFFAOYSA-N -1 3 452.624 4.462 1 0 JIAFHM