smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(OCCN2CCCCC2)cc1)c1oc2cc([O-])ccc2c(=O)c1-c1ccc(O)cc1 ZINC000001488901 562920340 /nfs/dbraw/zinc/92/03/40/562920340.db2.gz YAQQHLLRQUFZIM-UHFFFAOYSA-N -1 3 485.536 4.967 1 0 JJAFHM CCCCc1cn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1 ZINC000001538532 562920695 /nfs/dbraw/zinc/92/06/95/562920695.db2.gz MNRJNBDYGPNZPG-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCCCc1cn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1 ZINC000001538532 562920697 /nfs/dbraw/zinc/92/06/97/562920697.db2.gz MNRJNBDYGPNZPG-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCO[C@@H](Cc1ccc(OCCN(C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000012358172 562959554 /nfs/dbraw/zinc/95/95/54/562959554.db2.gz YXUKYZQBPFMUTF-MHZLTWQESA-N -1 3 459.586 4.918 1 0 JJAFHM COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1 ZINC000013441439 562963292 /nfs/dbraw/zinc/96/32/92/562963292.db2.gz DVALOPXWVWHIHY-SFHVURJKSA-N -1 3 492.066 4.957 1 0 JJAFHM O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493118 562970254 /nfs/dbraw/zinc/97/02/54/562970254.db2.gz VACBVKDJXVLWTI-SANMLTNESA-N -1 3 477.476 4.657 1 0 JJAFHM COc1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000013557979 562974162 /nfs/dbraw/zinc/97/41/62/562974162.db2.gz RDSOHYYMAFGGAD-UHFFFAOYSA-N -1 3 495.601 4.869 1 0 JJAFHM COC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OCCCCCCCCC(=S)N1 ZINC000013559808 562975098 /nfs/dbraw/zinc/97/50/98/562975098.db2.gz CLRGUVWJZSHFDZ-KRWDZBQOSA-N -1 3 483.652 4.713 1 0 JJAFHM CCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832259 562999605 /nfs/dbraw/zinc/99/96/05/562999605.db2.gz GXZTXPIOKLBOOS-UHFFFAOYSA-N -1 3 482.544 4.897 1 0 JJAFHM CCCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832259 562999606 /nfs/dbraw/zinc/99/96/06/562999606.db2.gz GXZTXPIOKLBOOS-UHFFFAOYSA-N -1 3 482.544 4.897 1 0 JJAFHM CCCCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832708 562999941 /nfs/dbraw/zinc/99/99/41/562999941.db2.gz KOGDEEKMGBZZPT-UHFFFAOYSA-N -1 3 479.588 4.526 1 0 JJAFHM CCCCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832708 562999942 /nfs/dbraw/zinc/99/99/42/562999942.db2.gz KOGDEEKMGBZZPT-UHFFFAOYSA-N -1 3 479.588 4.526 1 0 JJAFHM CCCCc1nn(Cc2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832696 562999954 /nfs/dbraw/zinc/99/99/54/562999954.db2.gz XUKGEBBKQLLORM-UHFFFAOYSA-N -1 3 479.588 4.640 1 0 JJAFHM CCCCc1nn(Cc2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832696 562999955 /nfs/dbraw/zinc/99/99/55/562999955.db2.gz XUKGEBBKQLLORM-UHFFFAOYSA-N -1 3 479.588 4.640 1 0 JJAFHM O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000014971628 563009826 /nfs/dbraw/zinc/00/98/26/563009826.db2.gz BKAMPSRSQOUJKP-QFIPXVFZSA-N -1 3 450.558 4.897 1 0 JJAFHM CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(C[NH+]2CCCCC2)cc1 ZINC000014974869 563010140 /nfs/dbraw/zinc/01/01/40/563010140.db2.gz UKNIBGSDJBUJDJ-UHFFFAOYSA-N -1 3 455.942 4.809 1 0 JJAFHM O=C([O-])CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926980 563017778 /nfs/dbraw/zinc/01/77/78/563017778.db2.gz KHANBRBFKNNRSS-HXUWFJFHSA-N -1 3 490.444 4.684 1 0 JJAFHM CCOC(=O)/C=C1\CC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028009332 563054723 /nfs/dbraw/zinc/05/47/23/563054723.db2.gz SJQRUFNZKBQQEK-LTGZKZEYSA-N -1 3 471.561 4.664 1 0 JJAFHM CCOC(=O)/C=C1\CC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028009332 563054725 /nfs/dbraw/zinc/05/47/25/563054725.db2.gz SJQRUFNZKBQQEK-LTGZKZEYSA-N -1 3 471.561 4.664 1 0 JJAFHM O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1[N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccn1 ZINC000028353143 563061208 /nfs/dbraw/zinc/06/12/08/563061208.db2.gz IKDPHCOJIWPJEY-WJONJSRFSA-N -1 3 488.034 4.521 1 0 JJAFHM CCCCc1nc2cccc(F)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028755366 563077659 /nfs/dbraw/zinc/07/76/59/563077659.db2.gz OSHCTYNHJXPYCN-UHFFFAOYSA-N -1 3 454.509 4.774 1 0 JJAFHM CCCCc1nc2cccc(F)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028755366 563077660 /nfs/dbraw/zinc/07/76/60/563077660.db2.gz OSHCTYNHJXPYCN-UHFFFAOYSA-N -1 3 454.509 4.774 1 0 JJAFHM CCCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028757656 563077976 /nfs/dbraw/zinc/07/79/76/563077976.db2.gz DLRKOOXBINYYRU-UHFFFAOYSA-N -1 3 479.588 4.701 1 0 JJAFHM CCCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028757656 563077977 /nfs/dbraw/zinc/07/79/77/563077977.db2.gz DLRKOOXBINYYRU-UHFFFAOYSA-N -1 3 479.588 4.701 1 0 JJAFHM Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)c(Br)s1 ZINC000028897047 563085684 /nfs/dbraw/zinc/08/56/84/563085684.db2.gz IYTKICULFNOBMF-UHFFFAOYSA-N -1 3 452.333 4.888 1 0 JJAFHM CCCCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051195 563093009 /nfs/dbraw/zinc/09/30/09/563093009.db2.gz TVOTUWSBAXNGEN-UHFFFAOYSA-N -1 3 477.931 4.686 1 0 JJAFHM CCCCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051195 563093011 /nfs/dbraw/zinc/09/30/11/563093011.db2.gz TVOTUWSBAXNGEN-UHFFFAOYSA-N -1 3 477.931 4.686 1 0 JJAFHM O[C@H]1CCCN(CCCNc2nc([N-]c3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205269 563098303 /nfs/dbraw/zinc/09/83/03/563098303.db2.gz DWXZBLWZRUENHM-IBGZPJMESA-N -1 3 460.607 4.756 1 0 JJAFHM CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)/C(=C/C(=O)OC)C1 ZINC000029474982 563104847 /nfs/dbraw/zinc/10/48/47/563104847.db2.gz OZPQPTXOHBZCAB-XSFVSMFZSA-N -1 3 459.550 4.519 1 0 JJAFHM CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)/C(=C/C(=O)OC)C1 ZINC000029474982 563104848 /nfs/dbraw/zinc/10/48/48/563104848.db2.gz OZPQPTXOHBZCAB-XSFVSMFZSA-N -1 3 459.550 4.519 1 0 JJAFHM CCCCc1nc2ccc([C@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000034014708 563111815 /nfs/dbraw/zinc/11/18/15/563111815.db2.gz KDLNJNMOANMIEJ-SFHVURJKSA-N -1 3 480.572 4.688 1 0 JJAFHM CCCCc1nc2ccc([C@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000034014708 563111816 /nfs/dbraw/zinc/11/18/16/563111816.db2.gz KDLNJNMOANMIEJ-SFHVURJKSA-N -1 3 480.572 4.688 1 0 JJAFHM O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2[O-])c2cccc(-c3cn[nH]c3)c21 ZINC000040392949 563138126 /nfs/dbraw/zinc/13/81/26/563138126.db2.gz AVRMGOGTXCFVNC-UHFFFAOYSA-N -1 3 484.512 4.600 1 0 JJAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCn3ccnc3)c1cc2-c1ccccc1Cl ZINC000038843595 581098181 /nfs/dbraw/zinc/09/81/81/581098181.db2.gz PHEFAXAJDWAROH-UHFFFAOYSA-N -1 3 470.916 4.991 1 0 JJAFHM C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc([O-])cc([O-])c4c(=O)c3O)cc(CC(C)C)c2O)c1 ZINC000085569455 560069842 /nfs/dbraw/zinc/06/98/42/560069842.db2.gz CYJCDQIDJWOZGK-UHFFFAOYSA-N -1 3 475.541 4.791 1 0 biogenic,in-vitro JJAFHM CC(C)CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCc3ccccc32)c(Cl)cc1Cl ZINC000000590318 562918156 /nfs/dbraw/zinc/91/81/56/562918156.db2.gz UENWWIRFGMDEQJ-LJQANCHMSA-N -1 3 455.407 4.735 1 0 JJAFHM CCCSC1=NS(=O)(=O)c2ccccc2N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001540848 562920824 /nfs/dbraw/zinc/92/08/24/562920824.db2.gz FRJPYOMVOWQPGW-UHFFFAOYSA-N -1 3 490.614 4.742 1 0 JJAFHM CCCSC1=NS(=O)(=O)c2ccccc2N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001540848 562920825 /nfs/dbraw/zinc/92/08/25/562920825.db2.gz FRJPYOMVOWQPGW-UHFFFAOYSA-N -1 3 490.614 4.742 1 0 JJAFHM Cc1ccc(C[N-]S(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)cc1 ZINC000003021758 562926524 /nfs/dbraw/zinc/92/65/24/562926524.db2.gz ZCPZTQDBQXOSQV-UHFFFAOYSA-N -1 3 466.456 4.884 1 0 JJAFHM CC(C)=CCn1cc2c(n1)nc([N-]C(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013672039 562982708 /nfs/dbraw/zinc/98/27/08/562982708.db2.gz FKTKRJGYATWTBW-UHFFFAOYSA-N -1 3 462.901 4.998 1 0 JJAFHM CCCCc1nc(-c2cnccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742403 562987488 /nfs/dbraw/zinc/98/74/88/562987488.db2.gz LCMJVAYPAKYSOR-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2cnccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742403 562987489 /nfs/dbraw/zinc/98/74/89/562987489.db2.gz LCMJVAYPAKYSOR-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760921 562989722 /nfs/dbraw/zinc/98/97/22/562989722.db2.gz FLKHEWXEYTUALG-KZQOYIJHSA-N -1 3 496.648 4.974 1 0 JJAFHM O=C(Cc1ccc(OCCCCc2ccccc2)cc1)Nc1ccc(CCCc2nnn[n-]2)cc1 ZINC000013804901 562995067 /nfs/dbraw/zinc/99/50/67/562995067.db2.gz ULPYANATLILVST-UHFFFAOYSA-N -1 3 469.589 4.958 1 0 JJAFHM O=C(Cc1ccc(OCCCCc2ccccc2)cc1)Nc1ccc(CCCc2nn[n-]n2)cc1 ZINC000013804901 562995068 /nfs/dbraw/zinc/99/50/68/562995068.db2.gz ULPYANATLILVST-UHFFFAOYSA-N -1 3 469.589 4.958 1 0 JJAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[n-]nnc2C(=O)OC)cc1 ZINC000013823646 562998012 /nfs/dbraw/zinc/99/80/12/562998012.db2.gz TXNKRHZAQYFVLY-UHFFFAOYSA-N -1 3 479.968 4.658 1 0 JJAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]c2C(=O)OC)cc1 ZINC000013823646 562998013 /nfs/dbraw/zinc/99/80/13/562998013.db2.gz TXNKRHZAQYFVLY-UHFFFAOYSA-N -1 3 479.968 4.658 1 0 JJAFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[n-]nc2C(=O)OC)cc1 ZINC000013823646 562998014 /nfs/dbraw/zinc/99/80/14/562998014.db2.gz TXNKRHZAQYFVLY-UHFFFAOYSA-N -1 3 479.968 4.658 1 0 JJAFHM CCC(=O)O[C@H](CC)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000013883220 563004238 /nfs/dbraw/zinc/00/42/38/563004238.db2.gz BSKWKFRABGXDBW-GFCCVEGCSA-N -1 3 453.442 4.660 1 0 JJAFHM CC(C)[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973363 563010023 /nfs/dbraw/zinc/01/00/23/563010023.db2.gz XXUIMTBEAXONLM-OAQYLSRUSA-N -1 3 465.660 4.856 1 0 in-vitro JJAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1[O-] ZINC000026824564 563035811 /nfs/dbraw/zinc/03/58/11/563035811.db2.gz LWCOXYXAWDASLT-XUZZJYLKSA-N -1 3 482.627 4.585 1 0 JJAFHM CCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027739103 563050954 /nfs/dbraw/zinc/05/09/54/563050954.db2.gz SHPHYOQMGBCSKR-UHFFFAOYSA-N -1 3 484.604 4.503 1 0 JJAFHM CCCCc1ccc(CNC(=O)CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027739103 563050955 /nfs/dbraw/zinc/05/09/55/563050955.db2.gz SHPHYOQMGBCSKR-UHFFFAOYSA-N -1 3 484.604 4.503 1 0 JJAFHM COc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2 ZINC000028704268 563075173 /nfs/dbraw/zinc/07/51/73/563075173.db2.gz ZVIRWXRCUVYDPI-UHFFFAOYSA-N -1 3 456.995 4.847 1 0 JJAFHM CC(C)(C)C(=O)OCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897352 563085807 /nfs/dbraw/zinc/08/58/07/563085807.db2.gz CVPSVBFSEFEFEY-UHFFFAOYSA-N -1 3 473.554 4.906 1 0 JJAFHM CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029464206 563103981 /nfs/dbraw/zinc/10/39/81/563103981.db2.gz SMAVFAOGHDJNBS-RCCKNPSSSA-N -1 3 473.577 4.910 1 0 JJAFHM CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029464206 563103983 /nfs/dbraw/zinc/10/39/83/563103983.db2.gz SMAVFAOGHDJNBS-RCCKNPSSSA-N -1 3 473.577 4.910 1 0 JJAFHM CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc([O-])c2F)C1 ZINC000034984677 563117793 /nfs/dbraw/zinc/11/77/93/563117793.db2.gz TYQDNAMKCKQGHS-UHFFFAOYSA-N -1 3 462.565 4.625 1 0 JJAFHM S=c1[n-]nc(CO[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000040402272 563139620 /nfs/dbraw/zinc/13/96/20/563139620.db2.gz GWHFAIPDWDTWLB-NRFANRHFSA-N -1 3 489.992 4.821 1 0 JJAFHM CN(C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC1=O ZINC000040919257 563156618 /nfs/dbraw/zinc/15/66/18/563156618.db2.gz OJSAUQMDYPYXPO-UHFFFAOYSA-N -1 3 459.590 4.958 1 0 JJAFHM O=C(NCCN1CCc2cc(F)ccc21)[C@@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000040951078 563159579 /nfs/dbraw/zinc/15/95/79/563159579.db2.gz BKAMPSRSQOUJKP-JOCHJYFZSA-N -1 3 450.558 4.897 1 0 JJAFHM CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN[C@@H]4CCC(=O)[O-])no2)cc1Cl ZINC000043206427 563168767 /nfs/dbraw/zinc/16/87/67/563168767.db2.gz ZOYLRTXMJQGKKF-GOSISDBHSA-N -1 3 457.914 4.732 1 0 JJAFHM CC(C)[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCCC1 ZINC000045168607 563173838 /nfs/dbraw/zinc/17/38/38/563173838.db2.gz AEDSMXYBAJVXPL-QHCPKHFHSA-N -1 3 492.447 4.723 1 0 JJAFHM CN(C)CCOc1ccc(-c2cc(-c3ccnc(N)n3)c(-c3ccc(Cl)c([O-])c3)o2)cc1 ZINC000045195247 563177446 /nfs/dbraw/zinc/17/74/46/563177446.db2.gz MMWDAIWECGYLGW-UHFFFAOYSA-N -1 3 450.926 4.952 1 0 JJAFHM CCC(CC)[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 ZINC000045286157 563183952 /nfs/dbraw/zinc/18/39/52/563183952.db2.gz NVQNJSPXJGQSLA-IBGZPJMESA-N -1 3 453.033 4.806 1 0 JJAFHM CCC(CC)[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(OC)cc1 ZINC000045289626 563184710 /nfs/dbraw/zinc/18/47/10/563184710.db2.gz IZFKNCNYELSABN-IBGZPJMESA-N -1 3 469.032 4.506 1 0 JJAFHM O=c1[n-]c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c21)CCCC3 ZINC000059855986 563209359 /nfs/dbraw/zinc/20/93/59/563209359.db2.gz LLZLRXCVMYYKBH-UHFFFAOYSA-N -1 3 491.686 4.716 1 0 JJAFHM O=C1C[C@H]2O[C@H]([C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccccc3)CC4=O)c3ccccc3)C[C@H]2O1 ZINC000095911782 560057908 /nfs/dbraw/zinc/05/79/08/560057908.db2.gz FBEFSQXVOZIBTF-RRHWIYSRSA-N -1 3 472.493 4.692 1 0 biogenic,in-vitro JJAFHM CCCCc1nn(CCCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555163 562921462 /nfs/dbraw/zinc/92/14/62/562921462.db2.gz CSQXFYGNSGJKRX-UHFFFAOYSA-N -1 3 493.615 4.916 1 0 JJAFHM CCCCc1nn(CCCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555163 562921464 /nfs/dbraw/zinc/92/14/64/562921464.db2.gz CSQXFYGNSGJKRX-UHFFFAOYSA-N -1 3 493.615 4.916 1 0 JJAFHM O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2 ZINC000013493121 562970248 /nfs/dbraw/zinc/97/02/48/562970248.db2.gz ZPFOXJASRZLHNP-HHHXNRCGSA-N -1 3 475.504 4.863 1 0 JJAFHM CCCn1nc(C(C)(C)C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013761003 562989657 /nfs/dbraw/zinc/98/96/57/562989657.db2.gz KEUHSMYHMCKPDG-UHFFFAOYSA-N -1 3 458.566 4.815 1 0 JJAFHM CCCn1nc(C(C)(C)C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013761003 562989659 /nfs/dbraw/zinc/98/96/59/562989659.db2.gz KEUHSMYHMCKPDG-UHFFFAOYSA-N -1 3 458.566 4.815 1 0 JJAFHM CCC(=O)O[C@@H](CC)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000013883221 563004185 /nfs/dbraw/zinc/00/41/85/563004185.db2.gz BSKWKFRABGXDBW-LBPRGKRZSA-N -1 3 453.442 4.660 1 0 JJAFHM CNc1cc(-c2ccc([N-]S(=O)(=O)c3ccc(N(C)C)cc3)cc2)nn1-c1ccc(C)cc1 ZINC000026381449 563026762 /nfs/dbraw/zinc/02/67/62/563026762.db2.gz UXKFMDPONNJUQW-UHFFFAOYSA-N -1 3 461.591 4.756 1 0 JJAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2cccc3ccccc32)ccc1[O-] ZINC000026835620 563036582 /nfs/dbraw/zinc/03/65/82/563036582.db2.gz BXVUSXZDBIYIGC-SQHAQQRYSA-N -1 3 476.598 4.524 1 0 JJAFHM CN(C)[C@H]1CN[C@H](C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028469342 563065259 /nfs/dbraw/zinc/06/52/59/563065259.db2.gz COCQMKQAGWBUFU-VWNXMTODSA-N -1 3 473.617 4.915 1 0 JJAFHM CC(C)(C)OC(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897310 563085816 /nfs/dbraw/zinc/08/58/16/563085816.db2.gz ZXXXTYVMXGMMNB-UHFFFAOYSA-N -1 3 473.554 4.701 1 0 JJAFHM NC(=[NH2+])c1ccc2[nH]c(-c3cc(C(=O)[O-])cc(Br)c3[O-])c(Cc3ccccc3)c2c1 ZINC000029484394 563105510 /nfs/dbraw/zinc/10/55/10/563105510.db2.gz VKFGNQCXLCROIA-UHFFFAOYSA-N -1 3 464.319 4.876 1 0 JJAFHM O=C([N-]c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)C(c1ccccc1)c1ccccc1 ZINC000034800775 563115377 /nfs/dbraw/zinc/11/53/77/563115377.db2.gz LIKNBEXRGCISBC-UHFFFAOYSA-N -1 3 471.520 4.804 1 0 JJAFHM O=c1[nH]c2ccc(Cl)c(Cl)c2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[n-]1 ZINC000034804003 563116283 /nfs/dbraw/zinc/11/62/83/563116283.db2.gz HGIMWJDEACPWKP-QGZVFWFLSA-N -1 3 454.361 4.884 1 0 JJAFHM CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc([O-])cc(F)c2)C1 ZINC000034984675 563117759 /nfs/dbraw/zinc/11/77/59/563117759.db2.gz QEFYNFCZEAWDPT-UHFFFAOYSA-N -1 3 462.565 4.625 1 0 JJAFHM CCCCc1nc2ccc(COC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000040466378 563144268 /nfs/dbraw/zinc/14/42/68/563144268.db2.gz KVRRSGOSFZSQPR-UHFFFAOYSA-N -1 3 480.572 4.781 1 0 JJAFHM CCCCc1nc2ccc(COC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000040466378 563144269 /nfs/dbraw/zinc/14/42/69/563144269.db2.gz KVRRSGOSFZSQPR-UHFFFAOYSA-N -1 3 480.572 4.781 1 0 JJAFHM O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2[O-])c2cccc(-c3cncnc3)c21 ZINC000040847641 563149463 /nfs/dbraw/zinc/14/94/63/563149463.db2.gz ATFKCOXWPWROHM-UHFFFAOYSA-N -1 3 496.523 4.667 1 0 JJAFHM CN(CCCN(C)Cc1ccc(C(=O)[O-])cc1F)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934685 563157537 /nfs/dbraw/zinc/15/75/37/563157537.db2.gz KWPPULAADZMARI-UHFFFAOYSA-N -1 3 479.552 4.709 1 0 JJAFHM CCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])c(-c2ccc(OC)cc2)c1 ZINC000045194333 563176954 /nfs/dbraw/zinc/17/69/54/563176954.db2.gz KGQUINXFZZZFNU-CLOONOSVSA-N -1 3 460.574 4.714 1 0 JJAFHM CCc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1 ZINC000058603324 563208432 /nfs/dbraw/zinc/20/84/32/563208432.db2.gz SUCCAYIHBXPNBV-UHFFFAOYSA-N -1 3 472.438 4.871 1 0 JJAFHM CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060327082 563209518 /nfs/dbraw/zinc/20/95/18/563209518.db2.gz LEBSKWHJIWIROM-CQSZACIVSA-N -1 3 490.519 4.815 1 0 JJAFHM CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC[C@@H]2N1C(=O)CCC1=O ZINC000001540005 562920749 /nfs/dbraw/zinc/92/07/49/562920749.db2.gz SVWHYHQINAQSOP-GOTSBHOMSA-N -1 3 495.587 4.646 1 0 JJAFHM CCCCc1ncc2n1[C@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC[C@@H]2N1C(=O)CCC1=O ZINC000001540005 562920751 /nfs/dbraw/zinc/92/07/51/562920751.db2.gz SVWHYHQINAQSOP-GOTSBHOMSA-N -1 3 495.587 4.646 1 0 JJAFHM COc1ccc(NC(=O)[N-]c2nc3nn(CCc4ccccc4)cc3c3nc(-c4ccco4)nn32)cc1 ZINC000003926206 562929975 /nfs/dbraw/zinc/92/99/75/562929975.db2.gz ZAEGMWXQQUWCTO-UHFFFAOYSA-N -1 3 494.515 4.629 1 0 JJAFHM O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 ZINC000013493120 562970222 /nfs/dbraw/zinc/97/02/22/562970222.db2.gz ZPFOXJASRZLHNP-MHZLTWQESA-N -1 3 475.504 4.863 1 0 JJAFHM CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc([O-])c(F)cc3[C@@H]12 ZINC000013651618 562981684 /nfs/dbraw/zinc/98/16/84/562981684.db2.gz AAFIUUNNZAMWCS-GFVINXBMSA-N -1 3 472.338 4.692 1 0 JJAFHM CCCCc1nc(-c2c(OC)ccc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742416 562987420 /nfs/dbraw/zinc/98/74/20/562987420.db2.gz CDAWCAFBVAAGGA-UHFFFAOYSA-N -1 3 495.587 4.739 1 0 JJAFHM CCCCc1nc(-c2c(OC)ccc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742416 562987421 /nfs/dbraw/zinc/98/74/21/562987421.db2.gz CDAWCAFBVAAGGA-UHFFFAOYSA-N -1 3 495.587 4.739 1 0 JJAFHM CCCN(C)C(=O)CN1C[C@H](c2cccc3ccccc32)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760904 562989646 /nfs/dbraw/zinc/98/96/46/562989646.db2.gz HQYUSLKXUOBZCW-IEUSDUHPSA-N -1 3 460.574 4.558 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832362 562999744 /nfs/dbraw/zinc/99/97/44/562999744.db2.gz HIHJVCXPNDONOB-UHFFFAOYSA-N -1 3 495.587 4.925 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832362 562999745 /nfs/dbraw/zinc/99/97/45/562999745.db2.gz HIHJVCXPNDONOB-UHFFFAOYSA-N -1 3 495.587 4.925 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832370 562999775 /nfs/dbraw/zinc/99/97/75/562999775.db2.gz JGVDTZPTWNPBAA-UHFFFAOYSA-N -1 3 465.561 4.951 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832370 562999776 /nfs/dbraw/zinc/99/97/76/562999776.db2.gz JGVDTZPTWNPBAA-UHFFFAOYSA-N -1 3 465.561 4.951 1 0 JJAFHM CCCCc1nn(-c2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832635 562999847 /nfs/dbraw/zinc/99/98/47/562999847.db2.gz GPZUZXGXTKUFKN-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCCCc1nn(-c2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832635 562999848 /nfs/dbraw/zinc/99/98/48/562999848.db2.gz GPZUZXGXTKUFKN-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM O=C([O-])CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926975 563017783 /nfs/dbraw/zinc/01/77/83/563017783.db2.gz KHANBRBFKNNRSS-FQEVSTJZSA-N -1 3 490.444 4.684 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC[C@@H]2CCC ZINC000026577503 563030771 /nfs/dbraw/zinc/03/07/71/563030771.db2.gz VAVPHXVLHKKEPH-REWPJTCUSA-N -1 3 457.582 4.959 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC[C@@H]2CCC ZINC000026577503 563030772 /nfs/dbraw/zinc/03/07/72/563030772.db2.gz VAVPHXVLHKKEPH-REWPJTCUSA-N -1 3 457.582 4.959 1 0 JJAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000026657423 563032478 /nfs/dbraw/zinc/03/24/78/563032478.db2.gz HQVJHFYNRAFFEX-MRXNPFEDSA-N -1 3 483.295 4.518 1 0 JJAFHM CCCOc1c(NC(=O)N[O-])cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720102 563050259 /nfs/dbraw/zinc/05/02/59/563050259.db2.gz MWHGHQWTNUKKLX-QZTJIDSGSA-N -1 3 476.526 4.613 1 0 JJAFHM CCCc1cc(OCc2cccnc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028251862 563059063 /nfs/dbraw/zinc/05/90/63/563059063.db2.gz FEJWEVAJSCGRPF-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CCCc1cc(OCc2cccnc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028251862 563059064 /nfs/dbraw/zinc/05/90/64/563059064.db2.gz FEJWEVAJSCGRPF-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CN(C)[C@H]1CN[C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461422 563064665 /nfs/dbraw/zinc/06/46/65/563064665.db2.gz MSYRPIBBKMBIGF-ISKFKSNPSA-N -1 3 473.617 4.915 1 0 JJAFHM COc1cccc([C@@H](c2ccc3c(c2)CN(CC(=O)[O-])C3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1 ZINC000028570615 563070770 /nfs/dbraw/zinc/07/07/70/563070770.db2.gz ZZTSAVDIYDMRAA-UDKTZTBJSA-N -1 3 499.655 4.780 1 0 JJAFHM CCCCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897131 563085813 /nfs/dbraw/zinc/08/58/13/563085813.db2.gz PRDNKGWJUPXSQT-UHFFFAOYSA-N -1 3 472.570 4.623 1 0 JJAFHM CCCCn1c2nc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029050817 563093034 /nfs/dbraw/zinc/09/30/34/563093034.db2.gz VNUKLVWIQNHPIW-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM CCCCn1c2nc(Cl)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029050817 563093035 /nfs/dbraw/zinc/09/30/35/563093035.db2.gz VNUKLVWIQNHPIW-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM CCC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1)C(C)C ZINC000029247594 563099479 /nfs/dbraw/zinc/09/94/79/563099479.db2.gz JVOAZZIITXPBKA-GOSISDBHSA-N -1 3 467.469 4.906 1 0 JJAFHM C[C@@H](C(=O)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000038362099 563134069 /nfs/dbraw/zinc/13/40/69/563134069.db2.gz WPPFGBIUGCNVBO-MRXNPFEDSA-N -1 3 488.531 4.827 1 0 JJAFHM CN1CCC(C(=O)N[C@@H](CCCCCC(=O)[O-])c2nc(-c3ccc4ccccc4c3)c[nH]2)CC1 ZINC000040401439 563139481 /nfs/dbraw/zinc/13/94/81/563139481.db2.gz OLNLBOUAKHUUNL-QHCPKHFHSA-N -1 3 462.594 4.764 1 0 JJAFHM c1ccc(COc2ccc(OCCCc3nnn[n-]3)cc2OCc2ccc3ccccc3n2)cc1 ZINC000040506020 563145006 /nfs/dbraw/zinc/14/50/06/563145006.db2.gz KMQBATNEZIJBGA-UHFFFAOYSA-N -1 3 467.529 4.918 1 0 JJAFHM c1ccc(COc2ccc(OCCCc3nn[n-]n3)cc2OCc2ccc3ccccc3n2)cc1 ZINC000040506020 563145007 /nfs/dbraw/zinc/14/50/07/563145007.db2.gz KMQBATNEZIJBGA-UHFFFAOYSA-N -1 3 467.529 4.918 1 0 JJAFHM CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@@H](CCC(=O)[O-])CO4)no2)cc1Cl ZINC000043206426 563168761 /nfs/dbraw/zinc/16/87/61/563168761.db2.gz UVIAJODDWDHGBX-KRWDZBQOSA-N -1 3 457.914 4.560 1 0 JJAFHM CN(C)CCOc1ccc(-c2cc(-c3ccc(Cl)c([O-])c3)c(-c3ccnc(N)n3)o2)cc1 ZINC000045190112 563175398 /nfs/dbraw/zinc/17/53/98/563175398.db2.gz DBWCXLNNIVSHLQ-UHFFFAOYSA-N -1 3 450.926 4.952 1 0 JJAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1ccc(-c2nnn[n-]2)cc1 ZINC000049116608 563202921 /nfs/dbraw/zinc/20/29/21/563202921.db2.gz SCZVSEMMAUKHDX-UHFFFAOYSA-N -1 3 474.373 4.565 1 0 JJAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)Cc1ccc(-c2nn[n-]n2)cc1 ZINC000049116608 563202922 /nfs/dbraw/zinc/20/29/22/563202922.db2.gz SCZVSEMMAUKHDX-UHFFFAOYSA-N -1 3 474.373 4.565 1 0 JJAFHM Cc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)c2ccccc2Cl)s1 ZINC000049882038 563204635 /nfs/dbraw/zinc/20/46/35/563204635.db2.gz JUABTCYRJQJDMB-LCUIJRPUSA-N -1 3 487.976 4.543 1 0 JJAFHM Cc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)c2ccccc2Cl)s1 ZINC000049882038 563204636 /nfs/dbraw/zinc/20/46/36/563204636.db2.gz JUABTCYRJQJDMB-LCUIJRPUSA-N -1 3 487.976 4.543 1 0 JJAFHM CCCCc1nc2ccc(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001552338 562921265 /nfs/dbraw/zinc/92/12/65/562921265.db2.gz IQDYDCPHNKGCIS-UHFFFAOYSA-N -1 3 466.545 4.643 1 0 JJAFHM CCCCc1nc2ccc(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001552338 562921267 /nfs/dbraw/zinc/92/12/67/562921267.db2.gz IQDYDCPHNKGCIS-UHFFFAOYSA-N -1 3 466.545 4.643 1 0 JJAFHM CCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1=O ZINC000001555160 562921435 /nfs/dbraw/zinc/92/14/35/562921435.db2.gz KOKLHTAATCAYDT-UHFFFAOYSA-N -1 3 459.598 4.863 1 0 JJAFHM CCCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1=O ZINC000001555160 562921437 /nfs/dbraw/zinc/92/14/37/562921437.db2.gz KOKLHTAATCAYDT-UHFFFAOYSA-N -1 3 459.598 4.863 1 0 JJAFHM Cc1cc(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(I)c(C)n1 ZINC000003779123 562927828 /nfs/dbraw/zinc/92/78/28/562927828.db2.gz NQRKLZGSNWJJPC-UHFFFAOYSA-N -1 3 482.329 4.762 1 0 JJAFHM COc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCc1ccc(C(F)(F)F)cc1 ZINC000003796069 562928306 /nfs/dbraw/zinc/92/83/06/562928306.db2.gz CHTSNIHRMSFBHW-WJOKGBTCSA-N -1 3 467.494 4.934 1 0 JJAFHM CCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Cl)c(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472335 562965822 /nfs/dbraw/zinc/96/58/22/562965822.db2.gz UVJDRLQYFHNJIK-UHFFFAOYSA-N -1 3 457.281 4.705 1 0 JJAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccccc1Cl)n1nc(-c3ccco3)nc21 ZINC000013472370 562965960 /nfs/dbraw/zinc/96/59/60/562965960.db2.gz RPCXHHPLDXSEJF-UHFFFAOYSA-N -1 3 450.890 4.832 1 0 JJAFHM CC(=O)NCCNc1cc([N-]c2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)ncn1 ZINC000013536649 562972778 /nfs/dbraw/zinc/97/27/78/562972778.db2.gz ACFMMKRDPHHKDH-UHFFFAOYSA-N -1 3 495.996 4.592 1 0 JJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2Cc2ccccc2-c2nnn[n-]2)c1 ZINC000013732388 562985365 /nfs/dbraw/zinc/98/53/65/562985365.db2.gz KISRTCGHXIJOLE-UHFFFAOYSA-N -1 3 462.561 4.842 1 0 JJAFHM CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(ccn2Cc2ccccc2-c2nn[n-]n2)c1 ZINC000013732388 562985366 /nfs/dbraw/zinc/98/53/66/562985366.db2.gz KISRTCGHXIJOLE-UHFFFAOYSA-N -1 3 462.561 4.842 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1NC(=O)C(F)(F)F ZINC000013832865 563000138 /nfs/dbraw/zinc/00/01/38/563000138.db2.gz MRHPZMOMZXRMCH-UHFFFAOYSA-N -1 3 481.482 4.846 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1NC(=O)C(F)(F)F ZINC000013832865 563000140 /nfs/dbraw/zinc/00/01/40/563000140.db2.gz MRHPZMOMZXRMCH-UHFFFAOYSA-N -1 3 481.482 4.846 1 0 JJAFHM COC(=O)c1ccc2nc([N-][C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1 ZINC000014971599 563009815 /nfs/dbraw/zinc/00/98/15/563009815.db2.gz IWUJMASENWQWSW-QFIPXVFZSA-N -1 3 482.556 4.733 1 0 JJAFHM Cc1c2c(c(C)c(O)c1C)[C@H](CN(C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964871 563020560 /nfs/dbraw/zinc/02/05/60/563020560.db2.gz UQTBFJKRXXWVLC-GAASDFDMSA-N -1 3 496.629 4.907 1 0 JJAFHM CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1Br ZINC000026156267 563022607 /nfs/dbraw/zinc/02/26/07/563022607.db2.gz DHRWMOMHDSFVPL-UHFFFAOYSA-N -1 3 479.382 4.868 1 0 JJAFHM CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1Br ZINC000026156267 563022608 /nfs/dbraw/zinc/02/26/08/563022608.db2.gz DHRWMOMHDSFVPL-UHFFFAOYSA-N -1 3 479.382 4.868 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC[C@H]2CCC ZINC000026577506 563030784 /nfs/dbraw/zinc/03/07/84/563030784.db2.gz VAVPHXVLHKKEPH-NFBKMPQASA-N -1 3 457.582 4.959 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC[C@H]2CCC ZINC000026577506 563030785 /nfs/dbraw/zinc/03/07/85/563030785.db2.gz VAVPHXVLHKKEPH-NFBKMPQASA-N -1 3 457.582 4.959 1 0 JJAFHM O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1)c1ccccn1 ZINC000028353148 563061242 /nfs/dbraw/zinc/06/12/42/563061242.db2.gz IKDPHCOJIWPJEY-DMPWYTOCSA-N -1 3 488.034 4.521 1 0 JJAFHM CN(C)[C@@H]1CN[C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461420 563064596 /nfs/dbraw/zinc/06/45/96/563064596.db2.gz MSYRPIBBKMBIGF-LADGPHEKSA-N -1 3 473.617 4.915 1 0 JJAFHM CN(C)[C@@H]1CN[C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467377 563065050 /nfs/dbraw/zinc/06/50/50/563065050.db2.gz CBUTVXUSYPHKRU-GMAHTHKFSA-N -1 3 459.590 4.525 1 0 JJAFHM CN(C)[C@@H]1CN[C@H](C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028469339 563065212 /nfs/dbraw/zinc/06/52/12/563065212.db2.gz COCQMKQAGWBUFU-UPVQGACJSA-N -1 3 473.617 4.915 1 0 JJAFHM O=C(NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1)C1CCCC1 ZINC000028897153 563085763 /nfs/dbraw/zinc/08/57/63/563085763.db2.gz SGZYCMFPTAWGMG-UHFFFAOYSA-N -1 3 484.581 4.623 1 0 JJAFHM CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897286 563085829 /nfs/dbraw/zinc/08/58/29/563085829.db2.gz BIHFJBJRYKIFEA-UHFFFAOYSA-N -1 3 493.610 4.530 1 0 JJAFHM CCCCn1c(=O)c2cc(Cl)cnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051107 563092962 /nfs/dbraw/zinc/09/29/62/563092962.db2.gz TUEKJIBMPXTDMM-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM CCCCn1c(=O)c2cc(Cl)cnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051107 563092963 /nfs/dbraw/zinc/09/29/63/563092963.db2.gz TUEKJIBMPXTDMM-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM O=C(Nc1nccs1)c1c([O-])c2cccc(C(F)(F)F)c2nc1[C@H](O)C1CCCCC1 ZINC000029237267 563099230 /nfs/dbraw/zinc/09/92/30/563099230.db2.gz PNGAGCFDUYRNPM-QGZVFWFLSA-N -1 3 451.470 4.869 1 0 JJAFHM CCC(=O)N[C@@H](CC)c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1 ZINC000029235885 563099243 /nfs/dbraw/zinc/09/92/43/563099243.db2.gz FLKLCVZAZBAKOJ-LBPRGKRZSA-N -1 3 452.458 4.645 1 0 JJAFHM CCOC(=O)/C=C1\CC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029464830 563104037 /nfs/dbraw/zinc/10/40/37/563104037.db2.gz OAAZBZKVGLHRJX-RCCKNPSSSA-N -1 3 471.561 4.664 1 0 JJAFHM CCOC(=O)/C=C1\CC2(CCCC2)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029464830 563104039 /nfs/dbraw/zinc/10/40/39/563104039.db2.gz OAAZBZKVGLHRJX-RCCKNPSSSA-N -1 3 471.561 4.664 1 0 JJAFHM C[C@H](C(=O)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000038362098 563134027 /nfs/dbraw/zinc/13/40/27/563134027.db2.gz WPPFGBIUGCNVBO-INIZCTEOSA-N -1 3 488.531 4.827 1 0 JJAFHM Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3c(=O)[nH]2)c(SCc2ccccc2)cc1Cl ZINC000040892634 563153355 /nfs/dbraw/zinc/15/33/55/563153355.db2.gz ZHASVMJSFWOVKP-UHFFFAOYSA-N -1 3 471.991 4.978 1 0 JJAFHM Cc1cc(S(=O)(=O)[N-]c2nc(=O)c3ccccc3n2C)c(SCc2ccccc2)cc1Cl ZINC000040898793 563154373 /nfs/dbraw/zinc/15/43/73/563154373.db2.gz QRHWFSJBVHRJLV-UHFFFAOYSA-N -1 3 486.018 4.988 1 0 JJAFHM CCCCOc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040918030 563156138 /nfs/dbraw/zinc/15/61/38/563156138.db2.gz VHRBBFRJMSFZCJ-UHFFFAOYSA-N -1 3 469.335 4.785 1 0 JJAFHM C[C@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000040951626 563159667 /nfs/dbraw/zinc/15/96/67/563159667.db2.gz IHYNIBCRGJMRPB-VGSWGCGISA-N -1 3 478.568 4.812 1 0 JJAFHM CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@H](CCC(=O)[O-])CO4)no2)cc1Cl ZINC000043206425 563168779 /nfs/dbraw/zinc/16/87/79/563168779.db2.gz UVIAJODDWDHGBX-QGZVFWFLSA-N -1 3 457.914 4.560 1 0 JJAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[n-]2)cc1)Cc1cccc(Cl)c1 ZINC000049036695 563198999 /nfs/dbraw/zinc/19/89/99/563198999.db2.gz YDSMSHNQYDFGLW-UHFFFAOYSA-N -1 3 474.373 4.565 1 0 JJAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nn[n-]n2)cc1)Cc1cccc(Cl)c1 ZINC000049036695 563199001 /nfs/dbraw/zinc/19/90/01/563199001.db2.gz YDSMSHNQYDFGLW-UHFFFAOYSA-N -1 3 474.373 4.565 1 0 JJAFHM COc1ccc(OC)c(-c2cn(-c3ccc([O-])c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 ZINC000053312303 563205758 /nfs/dbraw/zinc/20/57/58/563205758.db2.gz RIVYLYSZBFUVRM-UHFFFAOYSA-N -1 3 484.434 4.928 1 0 JJAFHM CCO[C@H](Cc1ccc(OCCN(C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000000588579 562918071 /nfs/dbraw/zinc/91/80/71/562918071.db2.gz YXUKYZQBPFMUTF-HHHXNRCGSA-N -1 3 459.586 4.918 1 0 JJAFHM CCCCc1nc(Cl)c(CO)n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[n-]1 ZINC000001534118 562920491 /nfs/dbraw/zinc/92/04/91/562920491.db2.gz SKJMRNVXULIIDT-UHFFFAOYSA-N -1 3 461.957 4.544 1 0 JJAFHM CCCCc1nc(Cl)c(CO)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 ZINC000001534118 562920493 /nfs/dbraw/zinc/92/04/93/562920493.db2.gz SKJMRNVXULIIDT-UHFFFAOYSA-N -1 3 461.957 4.544 1 0 JJAFHM CCCSC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001540840 562920846 /nfs/dbraw/zinc/92/08/46/562920846.db2.gz CFIDLJZZCJUWKD-UHFFFAOYSA-N -1 3 490.614 4.869 1 0 JJAFHM CCCSC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001540840 562920847 /nfs/dbraw/zinc/92/08/47/562920847.db2.gz CFIDLJZZCJUWKD-UHFFFAOYSA-N -1 3 490.614 4.869 1 0 JJAFHM Cc1c(C(=O)[N-]c2c(F)cccc2F)sc2nc(C)nc(N3CCN(c4ccccn4)CC3)c12 ZINC000002911859 562926110 /nfs/dbraw/zinc/92/61/10/562926110.db2.gz LJPOQUDPSZPKEB-UHFFFAOYSA-N -1 3 480.544 4.560 1 0 JJAFHM O=C(Nc1cc(Cl)ccc1[O-])c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000003629377 562927403 /nfs/dbraw/zinc/92/74/03/562927403.db2.gz YDUVQDFFGIYAHF-UHFFFAOYSA-N -1 3 476.798 4.755 1 0 JJAFHM COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)[O-])c2c1 ZINC000003963013 562931125 /nfs/dbraw/zinc/93/11/25/562931125.db2.gz DSLCRNMTGWECHB-FHZYATBESA-N -1 3 486.659 4.934 1 0 JJAFHM CC(C)C[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000004806251 562933756 /nfs/dbraw/zinc/93/37/56/562933756.db2.gz LQNDTMZXYCNVNE-SANMLTNESA-N -1 3 470.573 4.749 1 0 JJAFHM CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3cc([O-])c(F)cc3[C@@H]12 ZINC000013651624 562981670 /nfs/dbraw/zinc/98/16/70/562981670.db2.gz AAFIUUNNZAMWCS-PDIQEPSPSA-N -1 3 472.338 4.692 1 0 JJAFHM CC(C)(C)n1cc2c(n1)nc([N-]C(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013672031 562982692 /nfs/dbraw/zinc/98/26/92/562982692.db2.gz BKGNWAOTMICOMA-UHFFFAOYSA-N -1 3 450.890 4.786 1 0 JJAFHM CCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742402 562987454 /nfs/dbraw/zinc/98/74/54/562987454.db2.gz HTVVKQCYUANDBC-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742402 562987456 /nfs/dbraw/zinc/98/74/56/562987456.db2.gz HTVVKQCYUANDBC-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nn(C/C=C/c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832246 562999549 /nfs/dbraw/zinc/99/95/49/562999549.db2.gz VVEJSHYMBUICKN-FMIVXFBMSA-N -1 3 491.599 4.996 1 0 JJAFHM CCCCc1nn(C/C=C/c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832246 562999551 /nfs/dbraw/zinc/99/95/51/562999551.db2.gz VVEJSHYMBUICKN-FMIVXFBMSA-N -1 3 491.599 4.996 1 0 JJAFHM CC[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973353 563010082 /nfs/dbraw/zinc/01/00/82/563010082.db2.gz OLRNQJGCPCSVOA-LJQANCHMSA-N -1 3 451.633 4.610 1 0 in-vitro JJAFHM CCCOc1c(NC(=O)N(C)[O-])cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720078 563050238 /nfs/dbraw/zinc/05/02/38/563050238.db2.gz INTBCVQSXXPZPS-RTBURBONSA-N -1 3 490.553 4.956 1 0 JJAFHM CCNC(=O)c1ccc(C(c2cc(N)cc(C(=O)[O-])c2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028371757 563062420 /nfs/dbraw/zinc/06/24/20/563062420.db2.gz UDONEOLICXJNMG-WMPKNSHKSA-N -1 3 485.584 4.939 1 0 JJAFHM CN(C)[C@H]1CN[C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467373 563065043 /nfs/dbraw/zinc/06/50/43/563065043.db2.gz CBUTVXUSYPHKRU-FYYLOGMGSA-N -1 3 459.590 4.525 1 0 JJAFHM CN(C)[C@@H]1CN[C@@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467367 563065077 /nfs/dbraw/zinc/06/50/77/563065077.db2.gz CBUTVXUSYPHKRU-JTHBVZDNSA-N -1 3 459.590 4.525 1 0 JJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1nc(CC)n2C ZINC000029465222 563104116 /nfs/dbraw/zinc/10/41/16/563104116.db2.gz RJQAXYIODHNWGR-UHFFFAOYSA-N -1 3 467.581 4.580 1 0 JJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1nc(CC)n2C ZINC000029465222 563104117 /nfs/dbraw/zinc/10/41/17/563104117.db2.gz RJQAXYIODHNWGR-UHFFFAOYSA-N -1 3 467.581 4.580 1 0 JJAFHM CCOC(=O)/C=C1\C[C@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029466110 563104139 /nfs/dbraw/zinc/10/41/39/563104139.db2.gz OFSHFAWNMHDFOA-RJRUJURLSA-N -1 3 473.577 4.765 1 0 JJAFHM CCOC(=O)/C=C1\C[C@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029466110 563104141 /nfs/dbraw/zinc/10/41/41/563104141.db2.gz OFSHFAWNMHDFOA-RJRUJURLSA-N -1 3 473.577 4.765 1 0 JJAFHM CCCC[C@H]1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222177 563124453 /nfs/dbraw/zinc/12/44/53/563124453.db2.gz SHHRQCMPLOSPIS-VWLOTQADSA-N -1 3 496.571 4.905 1 0 JJAFHM CCCC[C@H]1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222177 563124455 /nfs/dbraw/zinc/12/44/55/563124455.db2.gz SHHRQCMPLOSPIS-VWLOTQADSA-N -1 3 496.571 4.905 1 0 JJAFHM CN(CCCN(C)Cc1ccc(C(=O)[O-])c(F)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040935646 563157837 /nfs/dbraw/zinc/15/78/37/563157837.db2.gz CTUGJPFPEFLOSX-UHFFFAOYSA-N -1 3 479.552 4.709 1 0 JJAFHM CN(C)C(=O)c1cccc([N-]c2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1O ZINC000040950699 563159496 /nfs/dbraw/zinc/15/94/96/563159496.db2.gz FIBJPCXODZVPBQ-IBGZPJMESA-N -1 3 469.567 4.617 1 0 JJAFHM CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCO3)C(C)(C)C)c1[O-] ZINC000040950699 563159497 /nfs/dbraw/zinc/15/94/97/563159497.db2.gz FIBJPCXODZVPBQ-IBGZPJMESA-N -1 3 469.567 4.617 1 0 JJAFHM O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@H]1CCN(Cc2ccc([O-])cc2Cl)C1 ZINC000045195301 563177419 /nfs/dbraw/zinc/17/74/19/563177419.db2.gz FWDPSXUMMUIJCE-NRFANRHFSA-N -1 3 477.004 4.670 1 0 JJAFHM CCN(CCO)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045229366 563180790 /nfs/dbraw/zinc/18/07/90/563180790.db2.gz OYIYNOCAFUMEOC-UHFFFAOYSA-N -1 3 461.587 4.517 1 0 JJAFHM Cc1nc2c(c3nnc(-c4ccccc4)n3n2-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)[n-]1 ZINC000045285403 563183806 /nfs/dbraw/zinc/18/38/06/563183806.db2.gz ZBSUDVPRBYZWQS-UHFFFAOYSA-N -1 3 497.522 4.663 1 0 JJAFHM CN(C)CCN(C)C(=O)Cn1c2cc(C(=O)[O-])ccc2c(C2CCCCC2)c1-c1ccoc1 ZINC000045392164 563195152 /nfs/dbraw/zinc/19/51/52/563195152.db2.gz IUPGQWJOXYOCRR-UHFFFAOYSA-N -1 3 451.567 4.667 1 0 JJAFHM CCC/C=C/c1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060328834 563209495 /nfs/dbraw/zinc/20/94/95/563209495.db2.gz HKMRGOQXTJLSIF-UZYOAWRESA-N -1 3 487.519 4.844 1 0 JJAFHM CCCCOc1cc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060327081 563209545 /nfs/dbraw/zinc/20/95/45/563209545.db2.gz LEBSKWHJIWIROM-AWEZNQCLSA-N -1 3 490.519 4.815 1 0 JJAFHM c1ccc2nc(COc3ccc(CN4CCc5cccc(CCc6nnn[n-]6)c54)cc3)ccc2c1 ZINC000003812012 562928716 /nfs/dbraw/zinc/92/87/16/562928716.db2.gz XPOGQLYVHGZJRM-UHFFFAOYSA-N -1 3 462.557 4.675 1 0 JJAFHM c1ccc2nc(COc3ccc(CN4CCc5cccc(CCc6nn[n-]n6)c54)cc3)ccc2c1 ZINC000003812012 562928717 /nfs/dbraw/zinc/92/87/17/562928717.db2.gz XPOGQLYVHGZJRM-UHFFFAOYSA-N -1 3 462.557 4.675 1 0 JJAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c3ccco3)nc21 ZINC000013472354 562965807 /nfs/dbraw/zinc/96/58/07/562965807.db2.gz BEIXNFXNDHJWAK-UHFFFAOYSA-N -1 3 470.415 4.807 1 0 JJAFHM CCCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013493341 562970212 /nfs/dbraw/zinc/97/02/12/562970212.db2.gz LGNLSWNJALIQLE-UHFFFAOYSA-N -1 3 456.472 4.632 1 0 JJAFHM CCCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013493341 562970213 /nfs/dbraw/zinc/97/02/13/562970213.db2.gz LGNLSWNJALIQLE-UHFFFAOYSA-N -1 3 456.472 4.632 1 0 JJAFHM CCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)[O-])CC2)c2ccccc21 ZINC000013586254 562976525 /nfs/dbraw/zinc/97/65/25/562976525.db2.gz FGOSLGBBJZIYHE-UHFFFAOYSA-N -1 3 454.542 4.774 1 0 JJAFHM CCCCc1nc(-c2cccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742401 562987398 /nfs/dbraw/zinc/98/73/98/562987398.db2.gz YDPSIXKUJXPCQH-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2cccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742401 562987400 /nfs/dbraw/zinc/98/74/00/562987400.db2.gz YDPSIXKUJXPCQH-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2ccc(C(=O)OC)cn2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742394 562987432 /nfs/dbraw/zinc/98/74/32/562987432.db2.gz JNBOEYLRJYDFAM-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2ccc(C(=O)OC)cn2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742394 562987434 /nfs/dbraw/zinc/98/74/34/562987434.db2.gz JNBOEYLRJYDFAM-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM Cc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(I)c(C)n1 ZINC000013826876 562998667 /nfs/dbraw/zinc/99/86/67/562998667.db2.gz GJZOSMHVDZVSHB-UHFFFAOYSA-N -1 3 483.313 4.729 1 0 JJAFHM Cc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(I)c(C)n1 ZINC000013826876 562998669 /nfs/dbraw/zinc/99/86/69/562998669.db2.gz GJZOSMHVDZVSHB-UHFFFAOYSA-N -1 3 483.313 4.729 1 0 JJAFHM CC(C)(C)OC(=O)Nc1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1 ZINC000013862157 563002644 /nfs/dbraw/zinc/00/26/44/563002644.db2.gz AJWKDJGRRNNSGY-UHFFFAOYSA-N -1 3 459.498 4.933 1 0 JJAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1 ZINC000026657428 563032489 /nfs/dbraw/zinc/03/24/89/563032489.db2.gz HQVJHFYNRAFFEX-INIZCTEOSA-N -1 3 483.295 4.518 1 0 JJAFHM Cc1c(Cl)c2c(c([O-])c1C=O)C[C@@H](C[C@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 ZINC000027405649 563043244 /nfs/dbraw/zinc/04/32/44/563043244.db2.gz DUOHSAGAPUNSAI-SNXVIVRASA-N -1 3 479.013 4.983 1 0 JJAFHM Cc1c(Cl)c2c(c([O-])c1C=O)C[C@H](C[C@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 ZINC000027405656 563043246 /nfs/dbraw/zinc/04/32/46/563043246.db2.gz DUOHSAGAPUNSAI-XTEARKBBSA-N -1 3 479.013 4.983 1 0 JJAFHM CCCOc1c(NC(=O)N(C)[O-])cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720063 563050255 /nfs/dbraw/zinc/05/02/55/563050255.db2.gz INTBCVQSXXPZPS-MOPGFXCFSA-N -1 3 490.553 4.956 1 0 JJAFHM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2ncc(N3CCNCC3)cc2c1 ZINC000028466976 563065071 /nfs/dbraw/zinc/06/50/71/563065071.db2.gz YGVLYPXEEWEHTR-UHFFFAOYSA-N -1 3 473.023 4.622 1 0 JJAFHM CN(C)[C@H]1CN[C@@H](C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028469336 563065269 /nfs/dbraw/zinc/06/52/69/563065269.db2.gz COCQMKQAGWBUFU-ISKFKSNPSA-N -1 3 473.617 4.915 1 0 JJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2ccc(O)cc21 ZINC000029475858 563104901 /nfs/dbraw/zinc/10/49/01/563104901.db2.gz ZIICTVPXFRTRFH-UHFFFAOYSA-N -1 3 451.534 4.989 1 0 JJAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2ccc(O)cc21 ZINC000029475858 563104902 /nfs/dbraw/zinc/10/49/02/563104902.db2.gz ZIICTVPXFRTRFH-UHFFFAOYSA-N -1 3 451.534 4.989 1 0 JJAFHM CCCCc1nc2ccc(C(C)(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222131 563124522 /nfs/dbraw/zinc/12/45/22/563124522.db2.gz GEDKMLMAFXQWGA-UHFFFAOYSA-N -1 3 494.599 4.862 1 0 JJAFHM CCCCc1nc2ccc(C(C)(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222131 563124523 /nfs/dbraw/zinc/12/45/23/563124523.db2.gz GEDKMLMAFXQWGA-UHFFFAOYSA-N -1 3 494.599 4.862 1 0 JJAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCn3ccnc3)c1cc2-c1ccccc1Cl ZINC000040422838 563142094 /nfs/dbraw/zinc/14/20/94/563142094.db2.gz AYQQJJCXYWRTDC-UHFFFAOYSA-N -1 3 456.889 4.601 1 0 JJAFHM Cc1ccc([C@H](Nc2nsnc2[N-]c2cccc(C(=O)N3CCOCC3)c2O)C(C)(C)C)o1 ZINC000040872928 563151598 /nfs/dbraw/zinc/15/15/98/563151598.db2.gz NIUFWLRAJGPQGH-IBGZPJMESA-N -1 3 471.583 4.560 1 0 JJAFHM Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N3CCOCC3)c2[O-])C(C)(C)C)o1 ZINC000040872928 563151599 /nfs/dbraw/zinc/15/15/99/563151599.db2.gz NIUFWLRAJGPQGH-IBGZPJMESA-N -1 3 471.583 4.560 1 0 JJAFHM CCCCc1cccc2c1[nH]c(-c1ccc(OC)cc1)c2C1=C(Br)C(=O)[N-]C1=O ZINC000040917496 563155913 /nfs/dbraw/zinc/15/59/13/563155913.db2.gz GWXIZFCXSQITPD-UHFFFAOYSA-N -1 3 453.336 4.949 1 0 JJAFHM CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)[O-])cc1 ZINC000040933426 563156871 /nfs/dbraw/zinc/15/68/71/563156871.db2.gz QVRUIJIYOGIFFN-XMMPIXPASA-N -1 3 473.573 4.712 1 0 JJAFHM CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@]1([O-])OC ZINC000040937350 563158196 /nfs/dbraw/zinc/15/81/96/563158196.db2.gz MGKMRLCEVNKWSE-CLJLJLNGSA-N -1 3 476.916 4.602 1 0 JJAFHM C[C@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000040951622 563159655 /nfs/dbraw/zinc/15/96/55/563159655.db2.gz IHYNIBCRGJMRPB-VGOFRKELSA-N -1 3 478.568 4.812 1 0 JJAFHM CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN[C@H]4CCC(=O)[O-])no2)cc1Cl ZINC000043206428 563168771 /nfs/dbraw/zinc/16/87/71/563168771.db2.gz ZOYLRTXMJQGKKF-SFHVURJKSA-N -1 3 457.914 4.732 1 0 JJAFHM C[C@@H](C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060328620 563209498 /nfs/dbraw/zinc/20/94/98/563209498.db2.gz RQXWKNGPUPIEJQ-CQSZACIVSA-N -1 3 495.498 4.698 1 0 JJAFHM O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2[O-])c1)[C@@H](CO)c1ccccc1 ZINC000101410017 581102107 /nfs/dbraw/zinc/10/21/07/581102107.db2.gz NSGWHFJPPBUEBV-VWLOTQADSA-N -1 3 463.537 4.946 1 0 JJAFHM CCCOc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555096 562921425 /nfs/dbraw/zinc/92/14/25/562921425.db2.gz DRYZNZVQHCFGSD-UHFFFAOYSA-N -1 3 482.544 4.897 1 0 JJAFHM CCCOc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555096 562921426 /nfs/dbraw/zinc/92/14/26/562921426.db2.gz DRYZNZVQHCFGSD-UHFFFAOYSA-N -1 3 482.544 4.897 1 0 JJAFHM O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 ZINC000013471933 562965699 /nfs/dbraw/zinc/96/56/99/562965699.db2.gz GXQXFRYCUXQDFS-OAQYLSRUSA-N -1 3 481.448 4.740 1 0 JJAFHM COc1ccc(-c2cnc(N3Cc4c([n-]c5ccccc5c4=O)[C@@H]3c3ccc4c(c3)OCO4)nc2)cc1 ZINC000013491038 562969399 /nfs/dbraw/zinc/96/93/99/562969399.db2.gz HRLBCKSHWMHNGK-MHZLTWQESA-N -1 3 490.519 4.832 1 0 JJAFHM CCCc1c(OCCCCOc2ccc(-c3nnn[n-]3)cc2)ccc(C(=O)CC(C)C)c1O ZINC000013582299 562975864 /nfs/dbraw/zinc/97/58/64/562975864.db2.gz RWJQFJBJUPTMBH-UHFFFAOYSA-N -1 3 452.555 4.992 1 0 JJAFHM CCCc1c(OCCCCOc2ccc(-c3nn[n-]n3)cc2)ccc(C(=O)CC(C)C)c1O ZINC000013582299 562975866 /nfs/dbraw/zinc/97/58/66/562975866.db2.gz RWJQFJBJUPTMBH-UHFFFAOYSA-N -1 3 452.555 4.992 1 0 JJAFHM CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586257 562976548 /nfs/dbraw/zinc/97/65/48/562976548.db2.gz APMPCPAXNMGHPX-UHFFFAOYSA-N -1 3 466.578 4.643 1 0 JJAFHM CCOCCn1cc(C2CCN(CCOc3ccc(C(C)=O)cc3C(=O)[O-])CC2)c2ccccc21 ZINC000013586256 562976554 /nfs/dbraw/zinc/97/65/54/562976554.db2.gz UXOIIHIYVLNWQF-UHFFFAOYSA-N -1 3 478.589 4.837 1 0 JJAFHM CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C\I)[C@@H]2CCc3c(F)c([O-])ccc3[C@@H]12 ZINC000013651625 562981694 /nfs/dbraw/zinc/98/16/94/562981694.db2.gz HSQUNGACABVJBQ-XUZOGYIUSA-N -1 3 472.338 4.692 1 0 JJAFHM CCCN(C)C(=O)CN1C[C@H](c2ccc3ccccc3c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760905 562989636 /nfs/dbraw/zinc/98/96/36/562989636.db2.gz LSHRSTKKJPIBFR-IEUSDUHPSA-N -1 3 460.574 4.558 1 0 JJAFHM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CN(C)C)c2C)c1Cl ZINC000013801619 562994086 /nfs/dbraw/zinc/99/40/86/562994086.db2.gz BGJGHZXKTIGRTO-UHFFFAOYSA-N -1 3 497.042 4.738 1 0 JJAFHM CCCCc1nn(CC)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028239416 563058656 /nfs/dbraw/zinc/05/86/56/563058656.db2.gz IMXULIOFDULGKJ-UHFFFAOYSA-N -1 3 458.566 4.860 1 0 JJAFHM CCCCc1nn(CC)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028239416 563058657 /nfs/dbraw/zinc/05/86/57/563058657.db2.gz IMXULIOFDULGKJ-UHFFFAOYSA-N -1 3 458.566 4.860 1 0 JJAFHM O=c1c(-c2ccccc2)c(O)c2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CCC2 ZINC000028760891 563078196 /nfs/dbraw/zinc/07/81/96/563078196.db2.gz KILYUKDOIKSNCY-UHFFFAOYSA-N -1 3 461.525 4.605 1 0 JJAFHM O=c1c(-c2ccccc2)c(O)c2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CCC2 ZINC000028760891 563078198 /nfs/dbraw/zinc/07/81/98/563078198.db2.gz KILYUKDOIKSNCY-UHFFFAOYSA-N -1 3 461.525 4.605 1 0 JJAFHM CCC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1)C(C)C ZINC000029241720 563099361 /nfs/dbraw/zinc/09/93/61/563099361.db2.gz XFXRECYNQQWGHJ-NRFANRHFSA-N -1 3 461.440 4.845 1 0 JJAFHM S=c1[n-]nc(CO[C@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000040402275 563139624 /nfs/dbraw/zinc/13/96/24/563139624.db2.gz GWHFAIPDWDTWLB-OAQYLSRUSA-N -1 3 489.992 4.821 1 0 JJAFHM COC(=O)c1c(-c2ccc(O)cc2[O-])c(-c2cccc(O)c2)c2n1CCc1cc(O)c(OC)cc1-2 ZINC000040764487 563148372 /nfs/dbraw/zinc/14/83/72/563148372.db2.gz ZOKBDVDRICVYJK-UHFFFAOYSA-N -1 3 473.481 4.663 1 0 JJAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)[O-] ZINC000040918202 563156103 /nfs/dbraw/zinc/15/61/03/563156103.db2.gz OKFKMKHSDAABJS-QHCPKHFHSA-N -1 3 463.496 4.906 1 0 JJAFHM COc1ccc(-c2cn(-c3ccc([O-])c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1 ZINC000053298782 563205786 /nfs/dbraw/zinc/20/57/86/563205786.db2.gz FWYAALKXVUKXMB-UHFFFAOYSA-N -1 3 454.408 4.920 1 0 JJAFHM CCC/C=C/c1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060328835 563209513 /nfs/dbraw/zinc/20/95/13/563209513.db2.gz HKMRGOQXTJLSIF-PSKZRQQASA-N -1 3 487.519 4.844 1 0 JJAFHM CCCc1c(COc2ccc(C(=O)c3cccc(-c4nnn[n-]4)c3)cc2)ccc(C(C)=O)c1O ZINC000000838105 562919205 /nfs/dbraw/zinc/91/92/05/562919205.db2.gz UGEHQWNSVXMCCA-UHFFFAOYSA-N -1 3 456.502 4.537 1 0 JJAFHM CCCc1c(COc2ccc(C(=O)c3cccc(-c4nn[n-]n4)c3)cc2)ccc(C(C)=O)c1O ZINC000000838105 562919206 /nfs/dbraw/zinc/91/92/06/562919206.db2.gz UGEHQWNSVXMCCA-UHFFFAOYSA-N -1 3 456.502 4.537 1 0 JJAFHM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc2nccc(N3CCN(C)CC3)c2c1 ZINC000001494077 562920430 /nfs/dbraw/zinc/92/04/30/562920430.db2.gz WFMXGGGKNJIUGJ-UHFFFAOYSA-N -1 3 487.050 4.964 1 0 JJAFHM C[C@H](NC(=O)[C@@](Cc1ccccc1)(Cc1ccc([O-])cn1)NC(=O)c1ccccc1)c1ccccc1 ZINC000001656648 562922783 /nfs/dbraw/zinc/92/27/83/562922783.db2.gz UMEPVGVOLFLLID-SMSORMJASA-N -1 3 479.580 4.619 1 0 JJAFHM O=C([O-])COc1cccc([C@@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1 ZINC000013488447 562968251 /nfs/dbraw/zinc/96/82/51/562968251.db2.gz PNPULJCRZWFKKS-HSZRJFAPSA-N -1 3 486.490 4.683 1 0 JJAFHM O=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493106 562970134 /nfs/dbraw/zinc/97/01/34/562970134.db2.gz FMOZDELGJWKWRP-MHZLTWQESA-N -1 3 492.487 4.968 1 0 JJAFHM O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493116 562970144 /nfs/dbraw/zinc/97/01/44/562970144.db2.gz VIEGJXZYPZFMLT-SANMLTNESA-N -1 3 477.476 4.657 1 0 JJAFHM CCCCc1nc(-c2cccc(C(=O)OC)n2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742396 562987481 /nfs/dbraw/zinc/98/74/81/562987481.db2.gz BPFFIACBFFFYLC-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2cccc(C(=O)OC)n2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742396 562987482 /nfs/dbraw/zinc/98/74/82/562987482.db2.gz BPFFIACBFFFYLC-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM C/C=C\CC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC ZINC000013780891 562991998 /nfs/dbraw/zinc/99/19/98/562991998.db2.gz LJAJVLFIUBQRPL-LVGQNUMMSA-N -1 3 472.626 4.669 1 0 JJAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCc1ccoc1 ZINC000013780905 562992103 /nfs/dbraw/zinc/99/21/03/562992103.db2.gz XXEAMYVAIRZBEQ-QSEAXJEQSA-N -1 3 498.620 4.539 1 0 JJAFHM CCCCc1nn(-c2ccc(C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832639 562999826 /nfs/dbraw/zinc/99/98/26/562999826.db2.gz CNWVGLWMJZIYMP-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCCCc1nn(-c2ccc(C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832639 562999827 /nfs/dbraw/zinc/99/98/27/562999827.db2.gz CNWVGLWMJZIYMP-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCCCc1nn(Cc2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832697 563000067 /nfs/dbraw/zinc/00/00/67/563000067.db2.gz AJQSTGRQYVWHEA-UHFFFAOYSA-N -1 3 479.588 4.640 1 0 JJAFHM CCCCc1nn(Cc2cccc(C)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832697 563000068 /nfs/dbraw/zinc/00/00/68/563000068.db2.gz AJQSTGRQYVWHEA-UHFFFAOYSA-N -1 3 479.588 4.640 1 0 JJAFHM CCCOc1c(NC(=O)N[O-])cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720084 563050272 /nfs/dbraw/zinc/05/02/72/563050272.db2.gz MWHGHQWTNUKKLX-ROUUACIJSA-N -1 3 476.526 4.613 1 0 JJAFHM O=c1cc(-c2ccccc2)nc(NCCCNCc2cc(Br)cc(Br)c2)[n-]1 ZINC000028360259 563061706 /nfs/dbraw/zinc/06/17/06/563061706.db2.gz YOLGAFHQHDEUDF-UHFFFAOYSA-N -1 3 492.215 4.554 1 0 JJAFHM C[C@@H]1CN([C@H](c2ccc3c(c2)CN(CCC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1 ZINC000028569086 563070290 /nfs/dbraw/zinc/07/02/90/563070290.db2.gz LWDBFMLELKVTQP-UDKTZTBJSA-N -1 3 499.655 4.867 1 0 JJAFHM CCCCc1nc2ccc(F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028757695 563077936 /nfs/dbraw/zinc/07/79/36/563077936.db2.gz HJJPGRMZXDNDLD-UHFFFAOYSA-N -1 3 454.509 4.774 1 0 JJAFHM CCCCc1nc2ccc(F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028757695 563077937 /nfs/dbraw/zinc/07/79/37/563077937.db2.gz HJJPGRMZXDNDLD-UHFFFAOYSA-N -1 3 454.509 4.774 1 0 JJAFHM COP(=O)(OC)C([O-])(c1ccc(C(=O)c2ccc(Cl)cc2)cc1)P(=O)(OC)OC ZINC000029220141 563098799 /nfs/dbraw/zinc/09/87/99/563098799.db2.gz BITXQHNUWDPWNU-UHFFFAOYSA-N -1 3 462.759 4.645 1 0 JJAFHM CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040403179 563139698 /nfs/dbraw/zinc/13/96/98/563139698.db2.gz KGKXTJAJXZZCFU-UHFFFAOYSA-N -1 3 453.336 4.949 1 0 JJAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040918939 563156443 /nfs/dbraw/zinc/15/64/43/563156443.db2.gz DORWILXWIYVQKT-QHCPKHFHSA-N -1 3 463.496 4.906 1 0 JJAFHM CN(Cc1ccc(C(=O)[O-])cc1)C[C@@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936706 563158113 /nfs/dbraw/zinc/15/81/13/563158113.db2.gz FUUFTTHBAIVYFY-DEOSSOPVSA-N -1 3 473.573 4.712 1 0 JJAFHM O=C1COC2(CN1C[C@@H]1CCN(Cc3ccc([O-])c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166855 563172873 /nfs/dbraw/zinc/17/28/73/563172873.db2.gz WWDDUSKSXZRBGX-HXUWFJFHSA-N -1 3 474.988 4.651 1 0 JJAFHM CCC(CC)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(OC)cc1 ZINC000045289629 563184632 /nfs/dbraw/zinc/18/46/32/563184632.db2.gz IZFKNCNYELSABN-LJQANCHMSA-N -1 3 469.032 4.506 1 0 JJAFHM COc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc4c(cc3OC(C)C)CCN(C)CC4)cc2)cc1 ZINC000045302912 563186814 /nfs/dbraw/zinc/18/68/14/563186814.db2.gz YOWNVRCVPXTYHF-UHFFFAOYSA-N -1 3 480.630 4.981 1 0 JJAFHM CN1CCc2cc(Cl)c([O-])cc2[C@H]2c3cc(CN4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21 ZINC000045367972 563193408 /nfs/dbraw/zinc/19/34/08/563193408.db2.gz PCZMYCPDZLHZCQ-LITSAYRRSA-N -1 3 489.063 4.697 1 0 JJAFHM CCCCc1cn(-c2c(C)cccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1 ZINC000001538533 562920651 /nfs/dbraw/zinc/92/06/51/562920651.db2.gz VBBGBAVUHFREAM-UHFFFAOYSA-N -1 3 479.588 4.889 1 0 JJAFHM CCCCc1cn(-c2c(C)cccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1 ZINC000001538533 562920652 /nfs/dbraw/zinc/92/06/52/562920652.db2.gz VBBGBAVUHFREAM-UHFFFAOYSA-N -1 3 479.588 4.889 1 0 JJAFHM CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001543144 562920927 /nfs/dbraw/zinc/92/09/27/562920927.db2.gz HLNKRWMJKIWEMJ-UHFFFAOYSA-N -1 3 450.550 4.887 1 0 JJAFHM CCCCc1nc(-c2ccc(C)nn2)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001543144 562920928 /nfs/dbraw/zinc/92/09/28/562920928.db2.gz HLNKRWMJKIWEMJ-UHFFFAOYSA-N -1 3 450.550 4.887 1 0 JJAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1cccc(Cl)c1)n1nc(-c3ccco3)nc21 ZINC000013472319 562965873 /nfs/dbraw/zinc/96/58/73/562965873.db2.gz OIVZKXGLPGFSTR-UHFFFAOYSA-N -1 3 450.890 4.832 1 0 JJAFHM O=C([O-])COc1cccc([C@H](CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1 ZINC000013488448 562968316 /nfs/dbraw/zinc/96/83/16/562968316.db2.gz PNPULJCRZWFKKS-QHCPKHFHSA-N -1 3 486.490 4.683 1 0 JJAFHM O=C(c1ccc(-c2cccnc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493119 562970280 /nfs/dbraw/zinc/97/02/80/562970280.db2.gz VACBVKDJXVLWTI-AREMUKBSSA-N -1 3 477.476 4.657 1 0 JJAFHM O=c1[n-]c(SCCCN2CCN(c3ccccc3Cl)CC2)nc2sc3c(c21)CCCC3 ZINC000013761020 562989739 /nfs/dbraw/zinc/98/97/39/562989739.db2.gz ZZEBFAYVGZLMBE-UHFFFAOYSA-N -1 3 475.083 4.821 1 0 JJAFHM O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(CCCc2nnn[n-]2)cc1 ZINC000013804881 562994997 /nfs/dbraw/zinc/99/49/97/562994997.db2.gz JHZXPWQLULXNIV-UHFFFAOYSA-N -1 3 478.556 4.683 1 0 JJAFHM O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)Nc1ccc(CCCc2nn[n-]n2)cc1 ZINC000013804881 562994999 /nfs/dbraw/zinc/99/49/99/562994999.db2.gz JHZXPWQLULXNIV-UHFFFAOYSA-N -1 3 478.556 4.683 1 0 JJAFHM CCCc1c(COc2ccc(C(=O)c3ccc(-c4nnn[n-]4)cc3)cc2)ccc(C(C)=O)c1O ZINC000013824174 562998149 /nfs/dbraw/zinc/99/81/49/562998149.db2.gz MDWNGIJXBJEYCP-UHFFFAOYSA-N -1 3 456.502 4.537 1 0 JJAFHM CCCc1c(COc2ccc(C(=O)c3ccc(-c4nn[n-]n4)cc3)cc2)ccc(C(C)=O)c1O ZINC000013824174 562998151 /nfs/dbraw/zinc/99/81/51/562998151.db2.gz MDWNGIJXBJEYCP-UHFFFAOYSA-N -1 3 456.502 4.537 1 0 JJAFHM CCCCc1cn(-c2ccccc2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)nc1 ZINC000025998610 563021265 /nfs/dbraw/zinc/02/12/65/563021265.db2.gz OXCBPWVHMRRTNH-UHFFFAOYSA-N -1 3 479.588 4.834 1 0 JJAFHM CCCCc1cn(-c2ccccc2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)nc1 ZINC000025998610 563021267 /nfs/dbraw/zinc/02/12/67/563021267.db2.gz OXCBPWVHMRRTNH-UHFFFAOYSA-N -1 3 479.588 4.834 1 0 JJAFHM CCCOc1c(NC(=O)N[O-])cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720096 563050261 /nfs/dbraw/zinc/05/02/61/563050261.db2.gz MWHGHQWTNUKKLX-ZWKOTPCHSA-N -1 3 476.526 4.613 1 0 JJAFHM CCCc1cc(OCc2ccccn2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028249787 563058962 /nfs/dbraw/zinc/05/89/62/563058962.db2.gz HAGJEKICOPSPLT-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CCCc1cc(OCc2ccccn2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028249787 563058963 /nfs/dbraw/zinc/05/89/63/563058963.db2.gz HAGJEKICOPSPLT-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CCN[C@H](CO)Sc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000028374308 563062570 /nfs/dbraw/zinc/06/25/70/563062570.db2.gz SHGKIRHJLVSHML-INIZCTEOSA-N -1 3 458.889 4.593 1 0 JJAFHM CCCc1c2nnn(CC(C)(C)C)c2ccc1OCCCCOc1ccc(-c2nnn[n-]2)cc1 ZINC000028458842 563064333 /nfs/dbraw/zinc/06/43/33/563064333.db2.gz SKAZIBNTPHMTSW-UHFFFAOYSA-N -1 3 463.586 4.848 1 0 JJAFHM CCCc1c2nnn(CC(C)(C)C)c2ccc1OCCCCOc1ccc(-c2nn[n-]n2)cc1 ZINC000028458842 563064335 /nfs/dbraw/zinc/06/43/35/563064335.db2.gz SKAZIBNTPHMTSW-UHFFFAOYSA-N -1 3 463.586 4.848 1 0 JJAFHM CC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1)C(C)C ZINC000029247743 563099526 /nfs/dbraw/zinc/09/95/26/563099526.db2.gz HVKGSDLRAUTNEI-QGZVFWFLSA-N -1 3 453.442 4.928 1 0 JJAFHM CCCC1=NC(C(F)(F)F)(C(F)(F)F)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029312934 563099906 /nfs/dbraw/zinc/09/99/06/563099906.db2.gz WDYSVLPLARKDGE-UHFFFAOYSA-N -1 3 496.415 4.938 1 0 JJAFHM CCCC1=NC(C(F)(F)F)(C(F)(F)F)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029312934 563099907 /nfs/dbraw/zinc/09/99/07/563099907.db2.gz WDYSVLPLARKDGE-UHFFFAOYSA-N -1 3 496.415 4.938 1 0 JJAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000040918348 563156219 /nfs/dbraw/zinc/15/62/19/563156219.db2.gz WSRNUWPUHUILDY-HSZRJFAPSA-N -1 3 463.496 4.906 1 0 JJAFHM CCCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC ZINC000003941213 562930392 /nfs/dbraw/zinc/93/03/92/562930392.db2.gz VISZBFCVBJBRBV-TVZXLZGTSA-N -1 3 474.642 4.893 1 0 JJAFHM CCOc1ccc(CNCc2c(C)n(Cc3cccc(OC)c3)c(C)c2C(=O)[O-])cc1OC ZINC000008610647 562947571 /nfs/dbraw/zinc/94/75/71/562947571.db2.gz LGEMNICTQCTBBJ-UHFFFAOYSA-N -1 3 452.551 4.557 1 0 JJAFHM COc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCc1ccc(C(F)(F)F)cc1 ZINC000013448806 562964523 /nfs/dbraw/zinc/96/45/23/562964523.db2.gz CHTSNIHRMSFBHW-HKBQPEDESA-N -1 3 467.494 4.934 1 0 JJAFHM O=C(c1ccc(-c2ccco2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013493112 562970114 /nfs/dbraw/zinc/97/01/14/562970114.db2.gz KPRXMVZWFKXRFL-VWLOTQADSA-N -1 3 466.449 4.855 1 0 JJAFHM CCCc1nc(C)n2nc(SC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737985 562986423 /nfs/dbraw/zinc/98/64/23/562986423.db2.gz PCZFVLCEFHDFNE-UHFFFAOYSA-N -1 3 456.579 4.545 1 0 JJAFHM CCCc1nc(C)n2nc(SC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737985 562986424 /nfs/dbraw/zinc/98/64/24/562986424.db2.gz PCZFVLCEFHDFNE-UHFFFAOYSA-N -1 3 456.579 4.545 1 0 JJAFHM CCCc1nc(C)n2nc(C(F)(F)F)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737991 562986467 /nfs/dbraw/zinc/98/64/67/562986467.db2.gz OXDGCNCMFZILFE-UHFFFAOYSA-N -1 3 478.482 4.842 1 0 JJAFHM CCCc1nc(C)n2nc(C(F)(F)F)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737991 562986468 /nfs/dbraw/zinc/98/64/68/562986468.db2.gz OXDGCNCMFZILFE-UHFFFAOYSA-N -1 3 478.482 4.842 1 0 JJAFHM O=C(Nc1ccc(CCCc2nnn[n-]2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013804896 562995049 /nfs/dbraw/zinc/99/50/49/562995049.db2.gz GIQFEZVSDARBCM-UHFFFAOYSA-N -1 3 464.529 4.755 1 0 JJAFHM O=C(Nc1ccc(CCCc2nn[n-]n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013804896 562995051 /nfs/dbraw/zinc/99/50/51/562995051.db2.gz GIQFEZVSDARBCM-UHFFFAOYSA-N -1 3 464.529 4.755 1 0 JJAFHM CCCCc1nn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832695 563000061 /nfs/dbraw/zinc/00/00/61/563000061.db2.gz BNJBKSRGCZLHDZ-UHFFFAOYSA-N -1 3 471.609 4.863 1 0 JJAFHM CCCCc1nn(CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832695 563000062 /nfs/dbraw/zinc/00/00/62/563000062.db2.gz BNJBKSRGCZLHDZ-UHFFFAOYSA-N -1 3 471.609 4.863 1 0 JJAFHM CCOC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)=C([O-])c1ccccc1 ZINC000026265606 563024928 /nfs/dbraw/zinc/02/49/28/563024928.db2.gz AHUUXXQRZHSHAO-QHCPKHFHSA-N -1 3 472.541 4.948 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC[C@H]2CCC ZINC000026577504 563030795 /nfs/dbraw/zinc/03/07/95/563030795.db2.gz VAVPHXVLHKKEPH-OFNKIYASSA-N -1 3 457.582 4.959 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC[C@H]2CCC ZINC000026577504 563030796 /nfs/dbraw/zinc/03/07/96/563030796.db2.gz VAVPHXVLHKKEPH-OFNKIYASSA-N -1 3 457.582 4.959 1 0 JJAFHM Cc1c(Cl)c2c(c([O-])c1C=O)C[C@@H](C[C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 ZINC000027405652 563043236 /nfs/dbraw/zinc/04/32/36/563043236.db2.gz DUOHSAGAPUNSAI-LPUKRNKLSA-N -1 3 479.013 4.983 1 0 JJAFHM CCCc1cc(OC)c(-c2cccnc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028249295 563058898 /nfs/dbraw/zinc/05/88/98/563058898.db2.gz ATKQECBWLVDEBE-UHFFFAOYSA-N -1 3 478.556 4.767 1 0 JJAFHM CCCc1cc(OC)c(-c2cccnc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028249295 563058900 /nfs/dbraw/zinc/05/89/00/563058900.db2.gz ATKQECBWLVDEBE-UHFFFAOYSA-N -1 3 478.556 4.767 1 0 JJAFHM CCN[C@@H](CO)Sc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000028374302 563062564 /nfs/dbraw/zinc/06/25/64/563062564.db2.gz SHGKIRHJLVSHML-MRXNPFEDSA-N -1 3 458.889 4.593 1 0 JJAFHM CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885330 563084903 /nfs/dbraw/zinc/08/49/03/563084903.db2.gz OGSXDXRVJQCSNO-UHFFFAOYSA-N -1 3 469.549 4.575 1 0 JJAFHM CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885330 563084904 /nfs/dbraw/zinc/08/49/04/563084904.db2.gz OGSXDXRVJQCSNO-UHFFFAOYSA-N -1 3 469.549 4.575 1 0 JJAFHM O=C(Nc1nccs1)c1c([O-])c2cccc(C(F)(F)F)c2nc1[C@@H](O)C1CCCCC1 ZINC000029237259 563099246 /nfs/dbraw/zinc/09/92/46/563099246.db2.gz PNGAGCFDUYRNPM-KRWDZBQOSA-N -1 3 451.470 4.869 1 0 JJAFHM CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)c2ccccc2C(=O)c2c(O)ccc([O-])c21 ZINC000033917592 563111334 /nfs/dbraw/zinc/11/13/34/563111334.db2.gz BMMWQEJJKKYRJI-UHFFFAOYSA-N -1 3 457.482 4.592 1 0 JJAFHM O=C(CCCCCc1[nH]c2ccccc2c1C1=C(Br)C(=O)[N-]C1=O)Nc1ccccc1 ZINC000040915705 563155547 /nfs/dbraw/zinc/15/55/47/563155547.db2.gz TZYUMICDXGDXDH-UHFFFAOYSA-N -1 3 480.362 4.672 1 0 JJAFHM CN(Cc1ccc(C(=O)[O-])cc1)C[C@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936709 563158128 /nfs/dbraw/zinc/15/81/28/563158128.db2.gz FUUFTTHBAIVYFY-XMMPIXPASA-N -1 3 473.573 4.712 1 0 JJAFHM C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000040951624 563159664 /nfs/dbraw/zinc/15/96/64/563159664.db2.gz IHYNIBCRGJMRPB-JTSKRJEESA-N -1 3 478.568 4.812 1 0 JJAFHM C[C@H](Cc1ccc(F)c(F)c1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ncccc1[O-] ZINC000043066201 563166052 /nfs/dbraw/zinc/16/60/52/563166052.db2.gz RWXAPYLBICKXEU-LLVKDONJSA-N -1 3 462.378 4.660 1 0 JJAFHM CN(C)CCN(C)Cc1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179262 /nfs/dbraw/zinc/17/92/62/563179262.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N -1 3 474.630 4.696 1 0 JJAFHM CCC(CC)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(C)cc1 ZINC000045286159 563183958 /nfs/dbraw/zinc/18/39/58/563183958.db2.gz NVQNJSPXJGQSLA-LJQANCHMSA-N -1 3 453.033 4.806 1 0 JJAFHM COc1ccccc1-c1cn(-c2ccc([O-])c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1 ZINC000053314350 563205910 /nfs/dbraw/zinc/20/59/10/563205910.db2.gz ZHAWZNLQVUBWDZ-UHFFFAOYSA-N -1 3 454.408 4.920 1 0 JJAFHM C[C@H](C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060328619 563209492 /nfs/dbraw/zinc/20/94/92/563209492.db2.gz RQXWKNGPUPIEJQ-AWEZNQCLSA-N -1 3 495.498 4.698 1 0 JJAFHM FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)n1)CCCC2 ZINC000001536027 562920545 /nfs/dbraw/zinc/92/05/45/562920545.db2.gz ZBHUSXIMNLMFGT-UHFFFAOYSA-N -1 3 451.456 4.833 1 0 JJAFHM FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)n1)CCCC2 ZINC000001536027 562920547 /nfs/dbraw/zinc/92/05/47/562920547.db2.gz ZBHUSXIMNLMFGT-UHFFFAOYSA-N -1 3 451.456 4.833 1 0 JJAFHM COc1ccccc1C[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F ZINC000003021738 562926530 /nfs/dbraw/zinc/92/65/30/562926530.db2.gz SFSSZFWTQALWAS-UHFFFAOYSA-N -1 3 482.455 4.584 1 0 JJAFHM CCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003792195 562928210 /nfs/dbraw/zinc/92/82/10/562928210.db2.gz WBCQJEXSKJETDT-UHFFFAOYSA-N -1 3 492.452 4.877 1 0 JJAFHM CCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003792195 562928211 /nfs/dbraw/zinc/92/82/11/562928211.db2.gz WBCQJEXSKJETDT-UHFFFAOYSA-N -1 3 492.452 4.877 1 0 JJAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452709 562964822 /nfs/dbraw/zinc/96/48/22/562964822.db2.gz IADJBVFEWPLHKG-UHFFFAOYSA-N -1 3 474.613 4.838 1 0 JJAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452709 562964823 /nfs/dbraw/zinc/96/48/23/562964823.db2.gz IADJBVFEWPLHKG-UHFFFAOYSA-N -1 3 474.613 4.838 1 0 JJAFHM O=c1c2c([n-]c3ccccc31)[C@@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 ZINC000013491041 562969413 /nfs/dbraw/zinc/96/94/13/562969413.db2.gz ADBNJRUMOMUCOF-HHHXNRCGSA-N -1 3 474.520 4.735 1 0 JJAFHM CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013825688 562998445 /nfs/dbraw/zinc/99/84/45/562998445.db2.gz TVKRFZVFMKCOQG-UHFFFAOYSA-N -1 3 492.587 4.793 1 0 JJAFHM CCCCc1nnc(C(=O)N(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013825688 562998446 /nfs/dbraw/zinc/99/84/46/562998446.db2.gz TVKRFZVFMKCOQG-UHFFFAOYSA-N -1 3 492.587 4.793 1 0 JJAFHM COC(=O)c1c(-n2c(C)ccc2C)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832374 562999768 /nfs/dbraw/zinc/99/97/68/562999768.db2.gz JOOXQHDQFYEAHU-UHFFFAOYSA-N -1 3 493.571 4.850 1 0 JJAFHM COC(=O)c1c(-n2c(C)ccc2C)nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832374 562999769 /nfs/dbraw/zinc/99/97/69/562999769.db2.gz JOOXQHDQFYEAHU-UHFFFAOYSA-N -1 3 493.571 4.850 1 0 JJAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)c(C(=O)OC)c2)c2c(n1)CCCC2 ZINC000026577372 563030803 /nfs/dbraw/zinc/03/08/03/563030803.db2.gz RAWVDPIMDSZLII-UHFFFAOYSA-N -1 3 469.545 4.736 1 0 JJAFHM CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)c(C(=O)OC)c2)c2c(n1)CCCC2 ZINC000026577372 563030804 /nfs/dbraw/zinc/03/08/04/563030804.db2.gz RAWVDPIMDSZLII-UHFFFAOYSA-N -1 3 469.545 4.736 1 0 JJAFHM CCCc1cc(OCc2ccncc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028249235 563058975 /nfs/dbraw/zinc/05/89/75/563058975.db2.gz XYMWBRCDSQQADZ-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CCCc1cc(OCc2ccncc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028249235 563058976 /nfs/dbraw/zinc/05/89/76/563058976.db2.gz XYMWBRCDSQQADZ-UHFFFAOYSA-N -1 3 478.556 4.670 1 0 JJAFHM CN(C)[C@H]1CN[C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461429 563064675 /nfs/dbraw/zinc/06/46/75/563064675.db2.gz MSYRPIBBKMBIGF-VWNXMTODSA-N -1 3 473.617 4.915 1 0 JJAFHM CN(C)[C@@H]1CN[C@@H](C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028469332 563065274 /nfs/dbraw/zinc/06/52/74/563065274.db2.gz COCQMKQAGWBUFU-LADGPHEKSA-N -1 3 473.617 4.915 1 0 JJAFHM CCCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028757809 563077959 /nfs/dbraw/zinc/07/79/59/563077959.db2.gz TXYYSFJZMAWIEZ-UHFFFAOYSA-N -1 3 493.571 4.593 1 0 JJAFHM CCCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028757809 563077960 /nfs/dbraw/zinc/07/79/60/563077960.db2.gz TXYYSFJZMAWIEZ-UHFFFAOYSA-N -1 3 493.571 4.593 1 0 JJAFHM CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028758923 563077972 /nfs/dbraw/zinc/07/79/72/563077972.db2.gz CMPDCHYBXAHIJA-UHFFFAOYSA-N -1 3 496.571 4.652 1 0 JJAFHM CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028758923 563077973 /nfs/dbraw/zinc/07/79/73/563077973.db2.gz CMPDCHYBXAHIJA-UHFFFAOYSA-N -1 3 496.571 4.652 1 0 JJAFHM CN1CCN(c2c(C=C3SC(=S)[N-]C3=O)c(-c3ccccc3)nn2-c2ccccc2)CC1 ZINC000028822839 563081310 /nfs/dbraw/zinc/08/13/10/563081310.db2.gz BGQSOXLRMUQFAS-SILNSSARSA-N -1 3 461.616 4.620 1 0 JJAFHM CCCCn1c(=O)c2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051190 563093027 /nfs/dbraw/zinc/09/30/27/563093027.db2.gz BNYWWXJJGSMGLA-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM CCCCn1c(=O)c2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051190 563093028 /nfs/dbraw/zinc/09/30/28/563093028.db2.gz BNYWWXJJGSMGLA-UHFFFAOYSA-N -1 3 459.941 4.547 1 0 JJAFHM CCC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1)C(C)C ZINC000029247589 563099459 /nfs/dbraw/zinc/09/94/59/563099459.db2.gz JVOAZZIITXPBKA-SFHVURJKSA-N -1 3 467.469 4.906 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2cccc(OC)c21 ZINC000029470127 563104524 /nfs/dbraw/zinc/10/45/24/563104524.db2.gz NDEOQCCJODDXSF-UHFFFAOYSA-N -1 3 451.534 4.902 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2cccc(OC)c21 ZINC000029470127 563104525 /nfs/dbraw/zinc/10/45/25/563104525.db2.gz NDEOQCCJODDXSF-UHFFFAOYSA-N -1 3 451.534 4.902 1 0 JJAFHM CC(C)=CCc1c([O-])cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O ZINC000032303179 563109709 /nfs/dbraw/zinc/10/97/09/563109709.db2.gz OYMAGMAEFPAAGU-HKYLTJPLSA-N -1 3 480.601 4.944 1 0 in-vitro JJAFHM COc1cc2nccc(Oc3ccc(NC([O-])=NC(=O)c4c(F)cccc4F)nc3)c2cc1OC ZINC000035880608 563121073 /nfs/dbraw/zinc/12/10/73/563121073.db2.gz YNVDGNMISSEEAV-UHFFFAOYSA-N -1 3 480.427 4.679 1 0 JJAFHM COc1cc2nccc(Oc3ccc(NC(=O)[N-]C(=O)c4c(F)cccc4F)nc3)c2cc1OC ZINC000035880608 563121074 /nfs/dbraw/zinc/12/10/74/563121074.db2.gz YNVDGNMISSEEAV-UHFFFAOYSA-N -1 3 480.427 4.679 1 0 JJAFHM CCCCc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040404542 563139877 /nfs/dbraw/zinc/13/98/77/563139877.db2.gz SVAWQHDMKVZCEX-UHFFFAOYSA-N -1 3 453.336 4.949 1 0 JJAFHM CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)ccc21 ZINC000040429798 563143474 /nfs/dbraw/zinc/14/34/74/563143474.db2.gz KXDUTUNDKSYHNP-UHFFFAOYSA-N -1 3 460.615 4.795 1 0 JJAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)[O-] ZINC000040918203 563156180 /nfs/dbraw/zinc/15/61/80/563156180.db2.gz OKFKMKHSDAABJS-HSZRJFAPSA-N -1 3 463.496 4.906 1 0 JJAFHM COc1cc(OC)cc(-c2cn(-c3ccc([O-])c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1 ZINC000053243115 563205358 /nfs/dbraw/zinc/20/53/58/563205358.db2.gz KEKBJZCIAKJLAZ-UHFFFAOYSA-N -1 3 484.434 4.928 1 0 JJAFHM Cc1c(C(=O)[N-]c2c(F)cccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 ZINC000002931356 562926197 /nfs/dbraw/zinc/92/61/97/562926197.db2.gz SBKXPQYFDKENPE-UHFFFAOYSA-N -1 3 465.529 4.857 3 0 JJAFHM CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3[O-])n2Cc2ccco2)CC1 ZINC000012467616 562960100 /nfs/dbraw/zinc/96/01/00/562960100.db2.gz VECXYQFVTALZOI-UHFFFAOYSA-N -1 3 462.575 4.796 1 0 JJAFHM C[C@H](NC(=O)[C@](Cc1ccccc1)(Cc1ccc([O-])cn1)NC(=O)c1ccccc1)c1ccccc1 ZINC000012946783 562961055 /nfs/dbraw/zinc/96/10/55/562961055.db2.gz UMEPVGVOLFLLID-CHJDUVSTSA-N -1 3 479.580 4.619 1 0 JJAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(C)cc1 ZINC000013470123 562965304 /nfs/dbraw/zinc/96/53/04/562965304.db2.gz DOGQLFXXFWGBFW-QPVYNBJUSA-N -1 3 494.632 4.994 1 0 JJAFHM O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccccc1 ZINC000013471932 562965679 /nfs/dbraw/zinc/96/56/79/562965679.db2.gz GXQXFRYCUXQDFS-NRFANRHFSA-N -1 3 481.448 4.740 1 0 JJAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21 ZINC000013472352 562965811 /nfs/dbraw/zinc/96/58/11/562965811.db2.gz BZTRALWFDUDZBD-UHFFFAOYSA-N -1 3 481.314 4.551 1 0 JJAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Br)cc1)n1nc(-c3ccco3)nc21 ZINC000013472365 562965906 /nfs/dbraw/zinc/96/59/06/562965906.db2.gz BMCOYZDNAMZDPR-UHFFFAOYSA-N -1 3 495.341 4.941 1 0 JJAFHM COc1ccccc1N1CCN(CCCSc2nc3sc(-c4ccccc4)cc3c(=O)[n-]2)CC1 ZINC000013761025 562989813 /nfs/dbraw/zinc/98/98/13/562989813.db2.gz FFCAMAURCVSEJQ-UHFFFAOYSA-N -1 3 492.670 4.965 1 0 JJAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC=C1CC1 ZINC000013780889 562991970 /nfs/dbraw/zinc/99/19/70/562991970.db2.gz FBEOFKAHZVXIHK-QSEAXJEQSA-N -1 3 484.637 4.813 1 0 JJAFHM CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2Cc2nnn[n-]2)cc1 ZINC000013823653 562998005 /nfs/dbraw/zinc/99/80/05/562998005.db2.gz WAGISLQYWCDAKV-UHFFFAOYSA-N -1 3 450.974 4.845 1 0 JJAFHM CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2Cc2nn[n-]n2)cc1 ZINC000013823653 562998006 /nfs/dbraw/zinc/99/80/06/562998006.db2.gz WAGISLQYWCDAKV-UHFFFAOYSA-N -1 3 450.974 4.845 1 0 JJAFHM CCCCc1nc(Cl)c(CNC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013823704 562998095 /nfs/dbraw/zinc/99/80/95/562998095.db2.gz UCNMJTIHNOAHDY-UHFFFAOYSA-N -1 3 479.972 4.631 1 0 JJAFHM CCCCc1nc(Cl)c(CNC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013823704 562998097 /nfs/dbraw/zinc/99/80/97/562998097.db2.gz UCNMJTIHNOAHDY-UHFFFAOYSA-N -1 3 479.972 4.631 1 0 JJAFHM CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832643 562999856 /nfs/dbraw/zinc/99/98/56/562999856.db2.gz RXKWCSFAWJEECE-UHFFFAOYSA-N -1 3 479.588 4.834 1 0 JJAFHM CCCCc1nn(-c2ccc(CC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832643 562999857 /nfs/dbraw/zinc/99/98/57/562999857.db2.gz RXKWCSFAWJEECE-UHFFFAOYSA-N -1 3 479.588 4.834 1 0 JJAFHM CCCCc1nn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832640 562999884 /nfs/dbraw/zinc/99/98/84/562999884.db2.gz CGTCYPGDABZOCB-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM CCCCc1nn(-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832640 562999885 /nfs/dbraw/zinc/99/98/85/562999885.db2.gz CGTCYPGDABZOCB-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM CCCCc1nn([C@@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832698 562999980 /nfs/dbraw/zinc/99/99/80/562999980.db2.gz VDBADUIMECELIQ-FQEVSTJZSA-N -1 3 479.588 4.892 1 0 JJAFHM CCCCc1nn([C@@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832698 562999981 /nfs/dbraw/zinc/99/99/81/562999981.db2.gz VDBADUIMECELIQ-FQEVSTJZSA-N -1 3 479.588 4.892 1 0 JJAFHM CCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000013832817 563000020 /nfs/dbraw/zinc/00/00/20/563000020.db2.gz AKUTWILNGFDQRK-UHFFFAOYSA-N -1 3 471.565 4.845 1 0 JJAFHM CCCCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000013832817 563000022 /nfs/dbraw/zinc/00/00/22/563000022.db2.gz AKUTWILNGFDQRK-UHFFFAOYSA-N -1 3 471.565 4.845 1 0 JJAFHM CCOC(=O)/C=C1\C[C@@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013900750 563004355 /nfs/dbraw/zinc/00/43/55/563004355.db2.gz JBEUFWOCGLXNCS-OGDGDXASSA-N -1 3 459.550 4.519 1 0 investigational JJAFHM CCOC(=O)/C=C1\C[C@@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013900750 563004357 /nfs/dbraw/zinc/00/43/57/563004357.db2.gz JBEUFWOCGLXNCS-OGDGDXASSA-N -1 3 459.550 4.519 1 0 investigational JJAFHM COc1cc([C@@H]2OC=C(c3cc4cc([O-])c(C(C)=O)cc4o3)C[C@H]2COC(C)=O)ccc1O ZINC000014680361 563006192 /nfs/dbraw/zinc/00/61/92/563006192.db2.gz LRCVZTUZPOPXCV-BVZFJXPGSA-N -1 3 452.459 4.737 1 0 JJAFHM CC(C)[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973367 563010044 /nfs/dbraw/zinc/01/00/44/563010044.db2.gz XXUIMTBEAXONLM-NRFANRHFSA-N -1 3 465.660 4.856 1 0 in-vitro JJAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1[O-] ZINC000026824559 563035798 /nfs/dbraw/zinc/03/57/98/563035798.db2.gz LWCOXYXAWDASLT-URXFXBBRSA-N -1 3 482.627 4.585 1 0 JJAFHM CCCOc1c(NC(=O)N[O-])cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720091 563050287 /nfs/dbraw/zinc/05/02/87/563050287.db2.gz MWHGHQWTNUKKLX-MSOLQXFVSA-N -1 3 476.526 4.613 1 0 JJAFHM CN(C)[C@@H]1CN[C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)C1 ZINC000028461426 563064615 /nfs/dbraw/zinc/06/46/15/563064615.db2.gz MSYRPIBBKMBIGF-UPVQGACJSA-N -1 3 473.617 4.915 1 0 JJAFHM CN(C)[C@H]1CN[C@H](C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCC3)c2-c2ccccc2)C1 ZINC000028467381 563065038 /nfs/dbraw/zinc/06/50/38/563065038.db2.gz CBUTVXUSYPHKRU-GGAORHGYSA-N -1 3 459.590 4.525 1 0 JJAFHM Cc1c[nH]c(-c2cc3nc(-c4c(=O)[nH]ccc4NC[C@@H](O)c4cccc(Cl)c4)[n-]c3c(C)c2)n1 ZINC000028703719 563075052 /nfs/dbraw/zinc/07/50/52/563075052.db2.gz ZTSJUQOBFLZJMJ-HXUWFJFHSA-N -1 3 474.952 4.724 1 0 JJAFHM Cc1c[nH]c(-c2cc3[n-]c(-c4c(=O)[nH]ccc4NC[C@@H](O)c4cccc(Cl)c4)nc3c(C)c2)n1 ZINC000028703719 563075053 /nfs/dbraw/zinc/07/50/53/563075053.db2.gz ZTSJUQOBFLZJMJ-HXUWFJFHSA-N -1 3 474.952 4.724 1 0 JJAFHM CC(=O)O[C@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1nccs1)C(C)C ZINC000029247750 563099503 /nfs/dbraw/zinc/09/95/03/563099503.db2.gz HVKGSDLRAUTNEI-KRWDZBQOSA-N -1 3 453.442 4.928 1 0 JJAFHM CCCCc1nc2ccc([C@@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000034014707 563111776 /nfs/dbraw/zinc/11/17/76/563111776.db2.gz KDLNJNMOANMIEJ-GOSISDBHSA-N -1 3 480.572 4.688 1 0 JJAFHM CCCCc1nc2ccc([C@@H](C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000034014707 563111778 /nfs/dbraw/zinc/11/17/78/563111778.db2.gz KDLNJNMOANMIEJ-GOSISDBHSA-N -1 3 480.572 4.688 1 0 JJAFHM CCCC[C@@H]1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000036222175 563124539 /nfs/dbraw/zinc/12/45/39/563124539.db2.gz SHHRQCMPLOSPIS-RUZDIDTESA-N -1 3 496.571 4.905 1 0 JJAFHM CCCC[C@@H]1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000036222175 563124540 /nfs/dbraw/zinc/12/45/40/563124540.db2.gz SHHRQCMPLOSPIS-RUZDIDTESA-N -1 3 496.571 4.905 1 0 JJAFHM C[C@@H](CN1C(=O)Cc2cc(F)ccc21)NC(=O)[C@@H](CC1CCCCC1)[N-]c1nc2ccccc2o1 ZINC000040951620 563159694 /nfs/dbraw/zinc/15/96/94/563159694.db2.gz IHYNIBCRGJMRPB-HTAPYJJXSA-N -1 3 478.568 4.812 1 0 JJAFHM CC1(C)CCC(C)(C)c2cc(/C=C/C(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)ccc21 ZINC000040953474 563160230 /nfs/dbraw/zinc/16/02/30/563160230.db2.gz MEJMMCIITPXTRL-DHZHZOJOSA-N -1 3 458.599 4.876 1 0 JJAFHM O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@@H]1CCN(Cc2ccc([O-])cc2Cl)C1 ZINC000045195298 563177462 /nfs/dbraw/zinc/17/74/62/563177462.db2.gz FWDPSXUMMUIJCE-OAQYLSRUSA-N -1 3 477.004 4.670 1 0 JJAFHM CCC(CC)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 ZINC000045298697 563185156 /nfs/dbraw/zinc/18/51/56/563185156.db2.gz BXJOMCOIRNVKGH-GOSISDBHSA-N -1 3 456.996 4.636 1 0 JJAFHM CCC(CC)[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccc(F)cc1 ZINC000045298695 563185165 /nfs/dbraw/zinc/18/51/65/563185165.db2.gz BXJOMCOIRNVKGH-SFHVURJKSA-N -1 3 456.996 4.636 1 0 JJAFHM CCN1CCN(Cc2ccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045324785 563189242 /nfs/dbraw/zinc/18/92/42/563189242.db2.gz WQPKGHJTOHBPII-UHFFFAOYSA-N -1 3 486.641 4.840 1 0 JJAFHM CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060327134 563209525 /nfs/dbraw/zinc/20/95/25/563209525.db2.gz KNCURUJQFPEJMH-CQSZACIVSA-N -1 3 489.535 4.764 1 0 JJAFHM CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001552274 562921270 /nfs/dbraw/zinc/92/12/70/562921270.db2.gz SKDWAGZYKUIFNE-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001552274 562921271 /nfs/dbraw/zinc/92/12/71/562921271.db2.gz SKDWAGZYKUIFNE-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM CCOC(=O)/C=C1\C[C@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003786319 562927928 /nfs/dbraw/zinc/92/79/28/562927928.db2.gz JBEUFWOCGLXNCS-KPLKGUCASA-N -1 3 459.550 4.519 1 0 investigational JJAFHM CCOC(=O)/C=C1\C[C@](C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003786319 562927929 /nfs/dbraw/zinc/92/79/29/562927929.db2.gz JBEUFWOCGLXNCS-KPLKGUCASA-N -1 3 459.550 4.519 1 0 investigational JJAFHM O=c1c2c([n-]c3ccccc31)[C@H](c1ccc3c(c1)CCO3)N(c1ncc(-c3ccc(O)cc3)cn1)C2 ZINC000013491040 562969415 /nfs/dbraw/zinc/96/94/15/562969415.db2.gz ADBNJRUMOMUCOF-MHZLTWQESA-N -1 3 474.520 4.735 1 0 JJAFHM O=C(c1ccc(-c2ccncc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493117 562970245 /nfs/dbraw/zinc/97/02/45/562970245.db2.gz VIEGJXZYPZFMLT-AREMUKBSSA-N -1 3 477.476 4.657 1 0 JJAFHM O=C(c1cc2ccc(O)cc2o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)CCO2 ZINC000013493125 562970273 /nfs/dbraw/zinc/97/02/73/562970273.db2.gz AGOUXYCQPXDRIN-AREMUKBSSA-N -1 3 464.477 4.660 1 0 JJAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCc1ccco1 ZINC000013780904 562992065 /nfs/dbraw/zinc/99/20/65/562992065.db2.gz YHYMYRBRFGRZEN-QSEAXJEQSA-N -1 3 498.620 4.539 1 0 JJAFHM O=c1n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(CC2CC2)nn1-c1ccccc1Cl ZINC000013832656 562999835 /nfs/dbraw/zinc/99/98/35/562999835.db2.gz GJFAQCNDSQVRNY-UHFFFAOYSA-N -1 3 483.963 4.535 1 0 JJAFHM O=c1n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(CC2CC2)nn1-c1ccccc1Cl ZINC000013832656 562999836 /nfs/dbraw/zinc/99/98/36/562999836.db2.gz GJFAQCNDSQVRNY-UHFFFAOYSA-N -1 3 483.963 4.535 1 0 JJAFHM CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832632 562999926 /nfs/dbraw/zinc/99/99/26/562999926.db2.gz NQNQDDDEXLGJHA-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832632 562999928 /nfs/dbraw/zinc/99/99/28/562999928.db2.gz NQNQDDDEXLGJHA-UHFFFAOYSA-N -1 3 465.561 4.580 1 0 JJAFHM CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2[O-])c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974907 563010174 /nfs/dbraw/zinc/01/01/74/563010174.db2.gz IFYJCWYDVYZPLI-UHFFFAOYSA-N -1 3 499.567 4.669 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CC[C@@H]2CCC ZINC000026577505 563030781 /nfs/dbraw/zinc/03/07/81/563030781.db2.gz VAVPHXVLHKKEPH-NZQKXSOJSA-N -1 3 457.582 4.959 1 0 JJAFHM CCCCn1nc2n(c1=O)[C@@H](c1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CC[C@@H]2CCC ZINC000026577505 563030782 /nfs/dbraw/zinc/03/07/82/563030782.db2.gz VAVPHXVLHKKEPH-NZQKXSOJSA-N -1 3 457.582 4.959 1 0 JJAFHM CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(OCC(=O)[O-])c2CC[C@@H]1N1CCCC1 ZINC000027846330 563051775 /nfs/dbraw/zinc/05/17/75/563051775.db2.gz GOXWLPUSFIUAJP-OFVILXPXSA-N -1 3 491.415 4.610 1 0 JJAFHM CCCCc1nc2ccc(NC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028756772 563077791 /nfs/dbraw/zinc/07/77/91/563077791.db2.gz UHAZQQFUVHRURW-UHFFFAOYSA-N -1 3 465.561 4.676 1 0 JJAFHM CCCCc1nc2ccc(NC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028756772 563077792 /nfs/dbraw/zinc/07/77/92/563077792.db2.gz UHAZQQFUVHRURW-UHFFFAOYSA-N -1 3 465.561 4.676 1 0 JJAFHM CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)Nc2ccccc2-c2nnn[n-]2)cc1 ZINC000028761611 563078244 /nfs/dbraw/zinc/07/82/44/563078244.db2.gz JNKYGSFXQBGNJK-UHFFFAOYSA-N -1 3 479.972 4.506 1 0 JJAFHM CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)Nc2ccccc2-c2nn[n-]n2)cc1 ZINC000028761611 563078245 /nfs/dbraw/zinc/07/82/45/563078245.db2.gz JNKYGSFXQBGNJK-UHFFFAOYSA-N -1 3 479.972 4.506 1 0 JJAFHM CC(C)(C)OC(=O)N[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000029129031 563096607 /nfs/dbraw/zinc/09/66/07/563096607.db2.gz ONRLTJITOQYFJI-OHEPNIRZSA-N -1 3 483.055 4.521 1 0 JJAFHM O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2[O-])c2cccc(Cl)c21 ZINC000040393500 563138451 /nfs/dbraw/zinc/13/84/51/563138451.db2.gz FKMDWJKGKCPDOX-UHFFFAOYSA-N -1 3 452.894 4.863 1 0 JJAFHM CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)[O-])cc1 ZINC000040933786 563156939 /nfs/dbraw/zinc/15/69/39/563156939.db2.gz QVRUIJIYOGIFFN-DEOSSOPVSA-N -1 3 473.573 4.712 1 0 JJAFHM CO[C@@H]1c2c(c(CC=C(C)C)c([O-])c3c(=O)c(-c4ccc(O)cc4)coc23)O[C@H]1C(C)(C)O ZINC000043022665 563165148 /nfs/dbraw/zinc/16/51/48/563165148.db2.gz DTTYOIOSVDOSOG-JWQCQUIFSA-N -1 3 452.503 4.599 1 0 JJAFHM COc1cc([O-])c2c(c1CC=C(C)C)OC[C@@](O)(c1ccc(O)c(CC=C(C)C)c1OC)C2=O ZINC000043061919 563165823 /nfs/dbraw/zinc/16/58/23/563165823.db2.gz CXAXZPWQRPXPGL-HHHXNRCGSA-N -1 3 468.546 4.595 1 0 JJAFHM C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593564 560065144 /nfs/dbraw/zinc/06/51/44/560065144.db2.gz WVGYQXMBSRSMKY-MLZFCRCYSA-N -1 3 484.548 4.933 1 0 biogenic,in-vitro JJAFHM c1ccc2nc(COc3cccc(CN4CCc5cccc(CCc6nnn[n-]6)c54)c3)ccc2c1 ZINC000003812011 562928770 /nfs/dbraw/zinc/92/87/70/562928770.db2.gz SFDNMAKJRZORJH-UHFFFAOYSA-N -1 3 462.557 4.675 1 0 JJAFHM c1ccc2nc(COc3cccc(CN4CCc5cccc(CCc6nn[n-]n6)c54)c3)ccc2c1 ZINC000003812011 562928772 /nfs/dbraw/zinc/92/87/72/562928772.db2.gz SFDNMAKJRZORJH-UHFFFAOYSA-N -1 3 462.557 4.675 1 0 JJAFHM CCCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc(Cl)cc1)n1nc(-c3ccco3)nc21 ZINC000013472371 562965964 /nfs/dbraw/zinc/96/59/64/562965964.db2.gz VSCGUBNFPMURGN-UHFFFAOYSA-N -1 3 450.890 4.832 1 0 JJAFHM COc1ccc(-c2cnc(N3Cc4c([n-]c5ccccc5c4=O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1 ZINC000013491039 562969406 /nfs/dbraw/zinc/96/94/06/562969406.db2.gz HRLBCKSHWMHNGK-HHHXNRCGSA-N -1 3 490.519 4.832 1 0 JJAFHM O=C(c1ccc(-c2ccc(O)cc2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493107 562970131 /nfs/dbraw/zinc/97/01/31/562970131.db2.gz FMOZDELGJWKWRP-HHHXNRCGSA-N -1 3 492.487 4.968 1 0 JJAFHM O=C(c1ccc(-c2ccco2)o1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000013493113 562970195 /nfs/dbraw/zinc/97/01/95/562970195.db2.gz KPRXMVZWFKXRFL-RUZDIDTESA-N -1 3 466.449 4.855 1 0 JJAFHM CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3c(F)c([O-])ccc3[C@@H]12 ZINC000013651619 562981716 /nfs/dbraw/zinc/98/17/16/562981716.db2.gz HSQUNGACABVJBQ-RQMIOOJKSA-N -1 3 472.338 4.692 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832371 562999760 /nfs/dbraw/zinc/99/97/60/562999760.db2.gz GFFSDLNOUYEOIG-UHFFFAOYSA-N -1 3 467.577 4.631 1 0 JJAFHM CCCc1nc(-n2c(C)ccc2C)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832371 562999761 /nfs/dbraw/zinc/99/97/61/562999761.db2.gz GFFSDLNOUYEOIG-UHFFFAOYSA-N -1 3 467.577 4.631 1 0 JJAFHM CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832655 562999899 /nfs/dbraw/zinc/99/98/99/562999899.db2.gz ZOWDYQLVMFRFBS-UHFFFAOYSA-N -1 3 471.952 4.535 1 0 JJAFHM CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832655 562999901 /nfs/dbraw/zinc/99/99/01/562999901.db2.gz ZOWDYQLVMFRFBS-UHFFFAOYSA-N -1 3 471.952 4.535 1 0 JJAFHM CC(C)CCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832713 562999998 /nfs/dbraw/zinc/99/99/98/562999998.db2.gz DVCBBLFOWZAOLW-UHFFFAOYSA-N -1 3 493.615 4.772 1 0 JJAFHM CC(C)CCc1nn(CCc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832713 563000000 /nfs/dbraw/zinc/00/00/00/563000000.db2.gz DVCBBLFOWZAOLW-UHFFFAOYSA-N -1 3 493.615 4.772 1 0 JJAFHM CCCCc1nn([C@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832699 563000055 /nfs/dbraw/zinc/00/00/55/563000055.db2.gz VDBADUIMECELIQ-HXUWFJFHSA-N -1 3 479.588 4.892 1 0 JJAFHM CCCCc1nn([C@H](C)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832699 563000056 /nfs/dbraw/zinc/00/00/56/563000056.db2.gz VDBADUIMECELIQ-HXUWFJFHSA-N -1 3 479.588 4.892 1 0 JJAFHM CC[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000014973357 563010035 /nfs/dbraw/zinc/01/00/35/563010035.db2.gz OLRNQJGCPCSVOA-IBGZPJMESA-N -1 3 451.633 4.610 1 0 in-vitro JJAFHM CCCOc1c(NC(=O)N(C)[O-])cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720070 563050293 /nfs/dbraw/zinc/05/02/93/563050293.db2.gz INTBCVQSXXPZPS-RBUKOAKNSA-N -1 3 490.553 4.956 1 0 JJAFHM CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028756401 563077742 /nfs/dbraw/zinc/07/77/42/563077742.db2.gz COMHISAZXMNVHW-UHFFFAOYSA-N -1 3 450.546 4.943 1 0 JJAFHM CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028756401 563077743 /nfs/dbraw/zinc/07/77/43/563077743.db2.gz COMHISAZXMNVHW-UHFFFAOYSA-N -1 3 450.546 4.943 1 0 JJAFHM O[C@@H]1CCCN(CCCNc2nc([N-]c3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205264 563098319 /nfs/dbraw/zinc/09/83/19/563098319.db2.gz DWXZBLWZRUENHM-LJQANCHMSA-N -1 3 460.607 4.756 1 0 JJAFHM CCC(=O)O[C@@H](c1nc2c(cccc2C(F)(F)F)c([O-])c1C(=O)Nc1ccccn1)C(C)C ZINC000029241728 563099431 /nfs/dbraw/zinc/09/94/31/563099431.db2.gz XFXRECYNQQWGHJ-OAQYLSRUSA-N -1 3 461.440 4.845 1 0 JJAFHM CCOC(=O)/C=C1\C[C@@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029466107 563104146 /nfs/dbraw/zinc/10/41/46/563104146.db2.gz OFSHFAWNMHDFOA-XHBHTSLYSA-N -1 3 473.577 4.765 1 0 JJAFHM CCOC(=O)/C=C1\C[C@@](C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029466107 563104148 /nfs/dbraw/zinc/10/41/48/563104148.db2.gz OFSHFAWNMHDFOA-XHBHTSLYSA-N -1 3 473.577 4.765 1 0 JJAFHM CCc1nc2ccc(OC)cc2c(N(C)Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)n1 ZINC000029468003 563104378 /nfs/dbraw/zinc/10/43/78/563104378.db2.gz YUSNPFVWWORWKL-UHFFFAOYSA-N -1 3 451.534 4.684 1 0 JJAFHM CCc1nc2ccc(OC)cc2c(N(C)Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)n1 ZINC000029468003 563104380 /nfs/dbraw/zinc/10/43/80/563104380.db2.gz YUSNPFVWWORWKL-UHFFFAOYSA-N -1 3 451.534 4.684 1 0 JJAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCCO)c1cc2-c1c(Cl)cccc1Cl ZINC000036404034 563129911 /nfs/dbraw/zinc/12/99/11/563129911.db2.gz CRVBNCXAAHWSHF-UHFFFAOYSA-N -1 3 455.297 4.740 1 0 JJAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000040918347 563156189 /nfs/dbraw/zinc/15/61/89/563156189.db2.gz WSRNUWPUHUILDY-QHCPKHFHSA-N -1 3 463.496 4.906 1 0 JJAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040918940 563156473 /nfs/dbraw/zinc/15/64/73/563156473.db2.gz DORWILXWIYVQKT-HSZRJFAPSA-N -1 3 463.496 4.906 1 0 JJAFHM CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040933387 563156837 /nfs/dbraw/zinc/15/68/37/563156837.db2.gz AKOMTXXTGOMZDI-UHFFFAOYSA-N -1 3 473.573 4.712 1 0 JJAFHM CN(C)C(=O)c1cccc([N-]c2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1O ZINC000040951061 563159595 /nfs/dbraw/zinc/15/95/95/563159595.db2.gz WSQASCUSNKZRGM-FQEVSTJZSA-N -1 3 483.594 4.660 1 0 JJAFHM CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)OCCO3)C(C)(C)C)c1[O-] ZINC000040951061 563159596 /nfs/dbraw/zinc/15/95/96/563159596.db2.gz WSQASCUSNKZRGM-FQEVSTJZSA-N -1 3 483.594 4.660 1 0 JJAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000040957275 563161117 /nfs/dbraw/zinc/16/11/17/563161117.db2.gz NWFCDRFDWVDULQ-IBGZPJMESA-N -1 3 467.916 4.807 1 0 JJAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000040957272 563161123 /nfs/dbraw/zinc/16/11/23/563161123.db2.gz NWFCDRFDWVDULQ-LJQANCHMSA-N -1 3 467.916 4.807 1 0 JJAFHM CCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])c(-c2ccc(OC)cc2)c1 ZINC000045194336 563177081 /nfs/dbraw/zinc/17/70/81/563177081.db2.gz KGQUINXFZZZFNU-DFBJGRDBSA-N -1 3 460.574 4.714 1 0 JJAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3nccc(Nc4cccc5n[nH]cc54)n3)cc2)cc1 ZINC000045319275 563187826 /nfs/dbraw/zinc/18/78/26/563187826.db2.gz VKWKQDJJTVXAGZ-UHFFFAOYSA-N -1 3 471.546 4.949 1 0 JJAFHM CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4ccc(F)c([O-])c4)c(-c4ccncc4)nn32)cc1 ZINC000049089285 563201917 /nfs/dbraw/zinc/20/19/17/563201917.db2.gz YLZMRFLWQLYPJH-GOTSBHOMSA-N -1 3 492.558 4.863 1 0 JJAFHM CCCCCc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060327133 563209509 /nfs/dbraw/zinc/20/95/09/563209509.db2.gz KNCURUJQFPEJMH-AWEZNQCLSA-N -1 3 489.535 4.764 1 0 JJAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCSc3nc[nH]n3)c1cc2-c1ccccc1Cl ZINC000038852126 581098170 /nfs/dbraw/zinc/09/81/70/581098170.db2.gz DMLSEGLMTOIWBO-UHFFFAOYSA-N -1 3 489.944 4.615 1 0 JJAFHM O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2[O-])c1)[C@H](CO)c1ccccc1 ZINC000101410014 581102031 /nfs/dbraw/zinc/10/20/31/581102031.db2.gz NSGWHFJPPBUEBV-RUZDIDTESA-N -1 3 463.537 4.946 1 0 JJAFHM COc1c(OCCc2ccccc2)cc2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCCO ZINC000085633012 291544594 /nfs/dbraw/zinc/54/45/94/291544594.db2.gz UGZXDGRKJOPGBG-UHFFFAOYSA-N -1 3 462.498 4.557 1 0 biogenic,in-vitro JJAFHM CC[C@]1(C)C=Cc2c(cc([O-])c3c2O[C@@H]2c4ccc(O)cc4O[C@H](C(C)(C)O)C[C@@H]2C3=O)O1 ZINC000095909671 560059474 /nfs/dbraw/zinc/05/94/74/560059474.db2.gz ZLKSXUBCQTYLCK-WQOJXYMKSA-N -1 3 452.503 4.527 1 0 biogenic,in-vitro JJAFHM CC(C)CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCc3ccccc32)c(Cl)cc1Cl ZINC000000590323 562918105 /nfs/dbraw/zinc/91/81/05/562918105.db2.gz UENWWIRFGMDEQJ-IBGZPJMESA-N -1 3 455.407 4.735 1 0 JJAFHM COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1 ZINC000013441441 562963351 /nfs/dbraw/zinc/96/33/51/562963351.db2.gz DVALOPXWVWHIHY-GOSISDBHSA-N -1 3 492.066 4.957 1 0 JJAFHM O=C(c1cc2ccc(O)cc2o1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)CCO2 ZINC000013493124 562970238 /nfs/dbraw/zinc/97/02/38/562970238.db2.gz AGOUXYCQPXDRIN-SANMLTNESA-N -1 3 464.477 4.660 1 0 JJAFHM CCCCc1nc(-c2ncccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013742392 562987503 /nfs/dbraw/zinc/98/75/03/562987503.db2.gz OZIKPLMKZGGDBG-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCCCc1nc(-c2ncccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013742392 562987504 /nfs/dbraw/zinc/98/75/04/562987504.db2.gz OZIKPLMKZGGDBG-UHFFFAOYSA-N -1 3 493.571 4.970 1 0 JJAFHM CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCc1nnn[n-]1 ZINC000013744128 562987819 /nfs/dbraw/zinc/98/78/19/562987819.db2.gz UXECUVSLWWKGBH-UHFFFAOYSA-N -1 3 462.525 4.907 1 0 JJAFHM CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCc1nn[n-]n1 ZINC000013744128 562987820 /nfs/dbraw/zinc/98/78/20/562987820.db2.gz UXECUVSLWWKGBH-UHFFFAOYSA-N -1 3 462.525 4.907 1 0 JJAFHM C/C=C/CC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCC ZINC000013780890 562991964 /nfs/dbraw/zinc/99/19/64/562991964.db2.gz LJAJVLFIUBQRPL-WZIUVIDRSA-N -1 3 472.626 4.669 1 0 JJAFHM CCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832262 562999602 /nfs/dbraw/zinc/99/96/02/562999602.db2.gz WFKIAURHDAAYMT-UHFFFAOYSA-N -1 3 470.558 4.830 1 0 JJAFHM CCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832262 562999603 /nfs/dbraw/zinc/99/96/03/562999603.db2.gz WFKIAURHDAAYMT-UHFFFAOYSA-N -1 3 470.558 4.830 1 0 JJAFHM CCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832354 562999662 /nfs/dbraw/zinc/99/96/62/562999662.db2.gz ASWSXBZILNVDRW-UHFFFAOYSA-N -1 3 481.560 4.698 1 0 JJAFHM CCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832354 562999663 /nfs/dbraw/zinc/99/96/63/562999663.db2.gz ASWSXBZILNVDRW-UHFFFAOYSA-N -1 3 481.560 4.698 1 0 JJAFHM CCCCc1nn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832636 562999862 /nfs/dbraw/zinc/99/98/62/562999862.db2.gz UVRVYMFBLYRJGL-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM CCCCc1nn(-c2cccc(Cl)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832636 562999863 /nfs/dbraw/zinc/99/98/63/562999863.db2.gz UVRVYMFBLYRJGL-UHFFFAOYSA-N -1 3 485.979 4.925 1 0 JJAFHM Nc1nc(Nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F ZINC000014945647 563006660 /nfs/dbraw/zinc/00/66/60/563006660.db2.gz GGKWBLVTSZVDLR-UHFFFAOYSA-N -1 3 480.496 4.717 1 0 JJAFHM Cc1c2c(c(C)c(O)c1C)[C@@H](CN(C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964865 563020619 /nfs/dbraw/zinc/02/06/19/563020619.db2.gz UQTBFJKRXXWVLC-TUNPGAEXSA-N -1 3 496.629 4.907 1 0 JJAFHM CCOC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)=C([O-])c1ccccc1 ZINC000026265613 563024908 /nfs/dbraw/zinc/02/49/08/563024908.db2.gz AHUUXXQRZHSHAO-HSZRJFAPSA-N -1 3 472.541 4.948 1 0 JJAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1[O-] ZINC000026824576 563035803 /nfs/dbraw/zinc/03/58/03/563035803.db2.gz LWCOXYXAWDASLT-ZJSXRUAMSA-N -1 3 482.627 4.585 1 0 JJAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1[O-] ZINC000026824571 563035817 /nfs/dbraw/zinc/03/58/17/563035817.db2.gz LWCOXYXAWDASLT-QPPBQGQZSA-N -1 3 482.627 4.585 1 0 JJAFHM Cc1c(Cl)c2c(c([O-])c1C=O)C[C@H](C[C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC3(OCCO3)[C@@H]1C)O2 ZINC000027405660 563043282 /nfs/dbraw/zinc/04/32/82/563043282.db2.gz DUOHSAGAPUNSAI-HOBGZHHTSA-N -1 3 479.013 4.983 1 0 JJAFHM CCCOc1c(NC(=O)N(C)[O-])cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1OC ZINC000027720055 563050247 /nfs/dbraw/zinc/05/02/47/563050247.db2.gz INTBCVQSXXPZPS-OALUTQOASA-N -1 3 490.553 4.956 1 0 JJAFHM O=c1[n-]cnc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc12 ZINC000028346707 563060845 /nfs/dbraw/zinc/06/08/45/563060845.db2.gz FGSXIQMKIQSKBM-UHFFFAOYSA-N -1 3 458.113 4.984 1 0 JJAFHM Cc1c[nH]c(-c2cc3nc(-c4c(=O)[nH]ccc4NC[C@H](O)c4cccc(Cl)c4)[n-]c3c(C)c2)n1 ZINC000028703721 563075183 /nfs/dbraw/zinc/07/51/83/563075183.db2.gz ZTSJUQOBFLZJMJ-FQEVSTJZSA-N -1 3 474.952 4.724 1 0 JJAFHM Cc1c[nH]c(-c2cc3[n-]c(-c4c(=O)[nH]ccc4NC[C@H](O)c4cccc(Cl)c4)nc3c(C)c2)n1 ZINC000028703721 563075184 /nfs/dbraw/zinc/07/51/84/563075184.db2.gz ZTSJUQOBFLZJMJ-FQEVSTJZSA-N -1 3 474.952 4.724 1 0 JJAFHM CCC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472052 563104630 /nfs/dbraw/zinc/10/46/30/563104630.db2.gz VDMSVIJAKNJILQ-AGCWBBONSA-N -1 3 473.577 4.910 1 0 JJAFHM CCC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472052 563104631 /nfs/dbraw/zinc/10/46/31/563104631.db2.gz VDMSVIJAKNJILQ-AGCWBBONSA-N -1 3 473.577 4.910 1 0 JJAFHM CCC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472057 563104664 /nfs/dbraw/zinc/10/46/64/563104664.db2.gz VDMSVIJAKNJILQ-FLNWLJMPSA-N -1 3 473.577 4.910 1 0 JJAFHM CCC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)/C(=C/C(=O)OCC)C1 ZINC000029472057 563104665 /nfs/dbraw/zinc/10/46/65/563104665.db2.gz VDMSVIJAKNJILQ-FLNWLJMPSA-N -1 3 473.577 4.910 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2cccc(C(=O)OC)c21 ZINC000029473935 563104747 /nfs/dbraw/zinc/10/47/47/563104747.db2.gz QVGZPYIJLHJJOG-UHFFFAOYSA-N -1 3 479.544 4.680 1 0 JJAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2cccc(C(=O)OC)c21 ZINC000029473935 563104748 /nfs/dbraw/zinc/10/47/48/563104748.db2.gz QVGZPYIJLHJJOG-UHFFFAOYSA-N -1 3 479.544 4.680 1 0 JJAFHM O=S1(=O)[N-]c2cccc3cccc(c32)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029564490 563107289 /nfs/dbraw/zinc/10/72/89/563107289.db2.gz ZBMRQNIVMHCNOM-UHFFFAOYSA-N -1 3 478.593 4.892 1 0 JJAFHM CCCCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040403318 563139730 /nfs/dbraw/zinc/13/97/30/563139730.db2.gz NRVFMQMYAKRBIA-UHFFFAOYSA-N -1 3 469.335 4.785 1 0 JJAFHM O=C(CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O)n1ccnc1 ZINC000040421816 563141648 /nfs/dbraw/zinc/14/16/48/563141648.db2.gz ZPEXGRAEJXKPDS-UHFFFAOYSA-N -1 3 484.899 4.631 1 0 JJAFHM CO[C@]1([O-])C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000040937351 563158245 /nfs/dbraw/zinc/15/82/45/563158245.db2.gz MGKMRLCEVNKWSE-FTJBHMTQSA-N -1 3 476.916 4.602 1 0 JJAFHM O=C1COC2(CN1C[C@H]1CCN(Cc3ccc([O-])c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045166857 563172907 /nfs/dbraw/zinc/17/29/07/563172907.db2.gz WWDDUSKSXZRBGX-FQEVSTJZSA-N -1 3 474.988 4.651 1 0 JJAFHM