smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO ZINC000002047638 561680528 /nfs/dbraw/zinc/68/05/28/561680528.db2.gz NZNFLUOJACWZKX-UHFFFAOYSA-N 0 3 505.021 2.930 1 0 in-vitro KFAFHN CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000003644854 561682244 /nfs/dbraw/zinc/68/22/44/561682244.db2.gz BKQCTMOROFZQNH-HSZRJFAPSA-N 0 3 526.703 2.571 1 0 KFAFHN O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000003807299 561682663 /nfs/dbraw/zinc/68/26/63/561682663.db2.gz BYERGKHVKYCCJM-XMMPIXPASA-N 0 3 509.632 2.513 1 0 KFAFHN O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N[C@@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000003807307 561682747 /nfs/dbraw/zinc/68/27/47/561682747.db2.gz BYERGKHVKYCCJM-DEOSSOPVSA-N 0 3 509.632 2.513 1 0 KFAFHN CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 ZINC000003812535 561682731 /nfs/dbraw/zinc/68/27/31/561682731.db2.gz ZVVWWWVWXXPEKK-RNAHPLFWSA-N 0 3 517.674 2.920 1 0 KFAFHN O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 ZINC000003916653 561684995 /nfs/dbraw/zinc/68/49/95/561684995.db2.gz NZFSPDVTABQASR-QGZVFWFLSA-N 0 3 609.532 2.863 1 0 KFAFHN CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NC[C@H](O)CO ZINC000003916983 561685162 /nfs/dbraw/zinc/68/51/62/561685162.db2.gz XMMKMRVRJKFURR-RPLLCQBOSA-N 0 3 558.679 2.528 1 0 KFAFHN CCOC(=O)[C@]1(Cc2cscn2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 ZINC000003920909 561685806 /nfs/dbraw/zinc/68/58/06/561685806.db2.gz OBEWNICYLBRJEM-AMGIVPHBSA-N 0 3 525.675 2.804 1 0 KFAFHN CC(C)S(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1 ZINC000003939325 561689042 /nfs/dbraw/zinc/68/90/42/561689042.db2.gz QCGNRHCOOWDSHI-XMMPIXPASA-N 0 3 543.734 2.730 1 0 KFAFHN CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1 ZINC000003944389 561689742 /nfs/dbraw/zinc/68/97/42/561689742.db2.gz PUKARVRQDSPFPB-ZEQKJWHPSA-N 0 3 599.704 2.990 1 0 KFAFHN COC(=O)C1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000003960913 561691147 /nfs/dbraw/zinc/69/11/47/561691147.db2.gz OYHBIUUZIRTADX-SANMLTNESA-N 0 3 584.620 2.801 1 0 KFAFHN O=C(NCC1CCN(CCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CC1)c1cccc2c1OCCO2 ZINC000003963632 561691308 /nfs/dbraw/zinc/69/13/08/561691308.db2.gz ZYZBLIGDGMDADS-UHFFFAOYSA-N 0 3 560.692 2.581 1 0 KFAFHN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCN2CCCCC2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000003973197 561691802 /nfs/dbraw/zinc/69/18/02/561691802.db2.gz ADUIJXDMGJPFBW-CKXMCULTSA-N 0 3 614.751 2.723 1 0 KFAFHN NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCCC(=O)[O-])C(c2ccccc2)c2ccccc2)s1 ZINC000003979098 561692210 /nfs/dbraw/zinc/69/22/10/561692210.db2.gz OJURMMJZOIFSGO-BKMJKUGQSA-N 0 3 547.681 2.904 1 0 KFAFHN COC(=O)[C@@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1C(S(=O)(=O)c1ccccc1)C2=O ZINC000005542027 561696230 /nfs/dbraw/zinc/69/62/30/561696230.db2.gz XZRCRLOBUFMTEI-NWSQWKLXSA-N 0 3 510.568 2.760 1 0 KFAFHN COC(=O)[C@H]1c2c(c3ccccc3n2C(=O)OC)CCN2CC[C@H]1C(S(=O)(=O)c1ccccc1)C2=O ZINC000005542028 561696235 /nfs/dbraw/zinc/69/62/35/561696235.db2.gz XZRCRLOBUFMTEI-LSWJPFSZSA-N 0 3 510.568 2.760 1 0 KFAFHN COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCCN3CCCC3=O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005842096 561699264 /nfs/dbraw/zinc/69/92/64/561699264.db2.gz IIBZXEMUIIKKNS-PKNULQPYSA-N 0 3 524.570 2.716 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000008035127 561704240 /nfs/dbraw/zinc/70/42/40/561704240.db2.gz DEQITUUQPICUMR-OQOHXVGSSA-N 0 3 611.743 2.717 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000008035444 561704427 /nfs/dbraw/zinc/70/44/27/561704427.db2.gz DEQITUUQPICUMR-SOHPDWABSA-N 0 3 611.743 2.717 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000008035536 561704462 /nfs/dbraw/zinc/70/44/62/561704462.db2.gz DEQITUUQPICUMR-CJPIRBFGSA-N 0 3 611.743 2.717 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000008035998 561705014 /nfs/dbraw/zinc/70/50/14/561705014.db2.gz DEQITUUQPICUMR-MCESOPIDSA-N 0 3 611.743 2.717 1 0 in-vitro KFAFHN CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000013493973 561716667 /nfs/dbraw/zinc/71/66/67/561716667.db2.gz OCRVXYBQYJBRFX-DNQXCXABSA-N 0 3 502.619 2.625 1 0 KFAFHN CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC ZINC000013493974 561716681 /nfs/dbraw/zinc/71/66/81/561716681.db2.gz LGZCTGHFNMARJF-JWQCQUIFSA-N 0 3 516.646 2.886 1 0 KFAFHN CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000013493975 561716798 /nfs/dbraw/zinc/71/67/98/561716798.db2.gz ZFGYWDOYPORYJS-CLJLJLNGSA-N 0 3 516.646 2.838 1 0 KFAFHN O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCN(CCO)CCOCCn1cc2c2ccccc21 ZINC000013538504 561718014 /nfs/dbraw/zinc/71/80/14/561718014.db2.gz YZCCPMVBDYCXOW-UHFFFAOYSA-N 0 3 528.609 2.504 1 0 KFAFHN COc1ccccc1N1CCN(CCCCCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1 ZINC000013558465 561719313 /nfs/dbraw/zinc/71/93/13/561719313.db2.gz GPXQIXHQQXZBNE-UHFFFAOYSA-N 0 3 534.661 2.800 1 0 KFAFHN NC(=[NH2+])N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc([O-])cc3Cl)n[nH]2)CC1)C1CCCCC1 ZINC000013579784 561719927 /nfs/dbraw/zinc/71/99/27/561719927.db2.gz XANLXYJFKAWHLL-HSZRJFAPSA-N 0 3 516.046 2.690 1 0 KFAFHN NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000013586739 561720504 /nfs/dbraw/zinc/72/05/04/561720504.db2.gz MJWHBKTUULEGMJ-KAYWLYCHSA-N 0 3 532.088 2.889 1 0 KFAFHN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1 ZINC000013780014 561728940 /nfs/dbraw/zinc/72/89/40/561728940.db2.gz BDWRGULISJDHBH-GIGWZHCTSA-N 0 3 509.647 2.840 1 0 KFAFHN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)N)C1 ZINC000013780015 561728921 /nfs/dbraw/zinc/72/89/21/561728921.db2.gz MSJQBLZPRLVWGV-HSAZJEJNSA-N 0 3 504.631 2.957 1 0 KFAFHN CCOC(=O)[C@]1(Cc2ccccc2)CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 ZINC000013780017 561728925 /nfs/dbraw/zinc/72/89/25/561728925.db2.gz OBPYTJRDWSFOAK-GIGWZHCTSA-N 0 3 504.631 2.957 1 0 KFAFHN Cc1cc(C)c(S(=O)(=O)NCCNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)c(C)c1 ZINC000013803667 561731174 /nfs/dbraw/zinc/73/11/74/561731174.db2.gz KZWXURXERGGSGN-UHFFFAOYSA-N 0 3 509.636 2.895 1 0 KFAFHN COC(=O)C1C(C)=NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000014096233 561736399 /nfs/dbraw/zinc/73/63/99/561736399.db2.gz OYHBIUUZIRTADX-AREMUKBSSA-N 0 3 584.620 2.801 1 0 KFAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O ZINC000014163324 561737181 /nfs/dbraw/zinc/73/71/81/561737181.db2.gz UJIOBODRTCVNNE-KYJUHHDHSA-N 0 3 634.822 2.741 1 0 KFAFHN Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCc1nc(C)c(CCCCNC(=O)[C@H](N)Cc2c(C)cc(O)cc2C)[nH]c1=O ZINC000014163329 561737199 /nfs/dbraw/zinc/73/71/99/561737199.db2.gz UJIOBODRTCVNNE-LOYHVIPDSA-N 0 3 634.822 2.741 1 0 KFAFHN Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCc1[nH]c(=O)c(CCCCNC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C ZINC000014163332 561737146 /nfs/dbraw/zinc/73/71/46/561737146.db2.gz UJIOBODRTCVNNE-IHLOFXLRSA-N 0 3 634.822 2.741 1 0 KFAFHN COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000014209804 561737822 /nfs/dbraw/zinc/73/78/22/561737822.db2.gz JPJCBKFCBLFFDG-IBGZPJMESA-N 0 3 559.367 2.959 1 0 KFAFHN COc1cccc(-n2c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000014209806 561737784 /nfs/dbraw/zinc/73/77/84/561737784.db2.gz LJJACIKIUOHOLD-SFHVURJKSA-N 0 3 546.477 2.956 1 0 KFAFHN CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CN(C)C(=O)CN ZINC000014211051 561738065 /nfs/dbraw/zinc/73/80/65/561738065.db2.gz CWJSAEZZZABNRI-HKBQPEDESA-N 0 3 586.649 2.588 1 0 investigational KFAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000014943036 561740561 /nfs/dbraw/zinc/74/05/61/561740561.db2.gz GIJVOAULRYJRGU-HLXSIYPQSA-N 0 3 501.668 2.879 1 0 KFAFHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2COC[C@@H]12 ZINC000014943076 561740776 /nfs/dbraw/zinc/74/07/76/561740776.db2.gz FKIFLFSCPVYJLA-WWHGPYDISA-N 0 3 557.732 2.894 1 0 KFAFHN CCCC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)NC1=O ZINC000014943176 561741054 /nfs/dbraw/zinc/74/10/54/561741054.db2.gz ICLGGNKOSYUHKP-XHPANXIASA-N 0 3 645.867 2.959 1 0 KFAFHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000014943220 561741157 /nfs/dbraw/zinc/74/11/57/561741157.db2.gz XIGPLWIWPRXMTR-XQVMISGQSA-N 0 3 530.669 2.613 1 0 KFAFHN O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)NCCN2CCCC2)s1)NN1CCOCC1 ZINC000014945257 561742849 /nfs/dbraw/zinc/74/28/49/561742849.db2.gz LPWQPAVIASHHDH-UHFFFAOYSA-N 0 3 535.630 2.544 1 0 KFAFHN O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)NCCN2CCCCC2)s1)NN1CCOCC1 ZINC000014945260 561742837 /nfs/dbraw/zinc/74/28/37/561742837.db2.gz DRFWJAMDERWNIY-UHFFFAOYSA-N 0 3 549.657 2.934 1 0 KFAFHN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O ZINC000014945943 561743496 /nfs/dbraw/zinc/74/34/96/561743496.db2.gz WZWJMQITDGALOZ-YRCZKMHPSA-N 0 3 622.770 2.860 1 0 KFAFHN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2cccc(N)c2)c1)C(N)=O ZINC000014945946 561743499 /nfs/dbraw/zinc/74/34/99/561743499.db2.gz QSSRCISVYCPJDP-YRCZKMHPSA-N 0 3 622.770 2.860 1 0 KFAFHN N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1 ZINC000014948264 561744835 /nfs/dbraw/zinc/74/48/35/561744835.db2.gz FEFCYNYYEURJOF-GGAORHGYSA-N 0 3 513.038 2.565 1 0 KFAFHN CC(C)N(CCN(C)C)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950037 561745433 /nfs/dbraw/zinc/74/54/33/561745433.db2.gz HYHOSSUACIGAJZ-JTSKRJEESA-N 0 3 509.072 2.560 1 0 KFAFHN CC(C)N(CCN1CCCCC1)C(=O)[C@H](C)N1CC[C@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O ZINC000014950076 561745501 /nfs/dbraw/zinc/74/55/01/561745501.db2.gz SBQDLUVJUKCCRM-LVXARBLLSA-N 0 3 606.189 2.682 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000014951999 561746227 /nfs/dbraw/zinc/74/62/27/561746227.db2.gz DEQITUUQPICUMR-YBKGOSCOSA-N 0 3 611.743 2.717 1 0 KFAFHN C[C@@H](NC(=O)c1cc(C(=O)OC[C@@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000014960435 561748338 /nfs/dbraw/zinc/74/83/38/561748338.db2.gz JVYHUOIVVLDSHT-GDJIYFAZSA-N 0 3 557.644 2.802 1 0 in-vitro KFAFHN C[C@@H](NC(=O)c1cc(C(=O)OC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000014960439 561748353 /nfs/dbraw/zinc/74/83/53/561748353.db2.gz JVYHUOIVVLDSHT-WHLCRQNOSA-N 0 3 557.644 2.802 1 0 KFAFHN COC[C@H](N)[C@H](Cc1ccccc1)NC(=O)c1cc(N(C)C[C@H]2C[C@@H]2C)nc(N(C)S(=O)(=O)C(C)C)c1 ZINC000014961879 561748551 /nfs/dbraw/zinc/74/85/51/561748551.db2.gz YPMRCKYXIASEOW-UQAQOTMJSA-N 0 3 531.723 2.663 1 0 KFAFHN COCCN(C[C@H]1C[C@@H]1C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)COC)cc(N(C)S(=O)(=O)C(C)C)n1 ZINC000014961887 561748598 /nfs/dbraw/zinc/74/85/98/561748598.db2.gz MFHZKDPQWMOWSP-QUKDMSEQSA-N 0 3 575.776 2.680 1 0 KFAFHN COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN(CCO)CCO)cc2)CC3)cc1 ZINC000014969483 561750710 /nfs/dbraw/zinc/75/07/10/561750710.db2.gz OOPKOOPFWNIDJI-UHFFFAOYSA-N 0 3 555.635 2.636 1 0 KFAFHN COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN(C)C)CC2)CC3)cc1 ZINC000014969573 561750696 /nfs/dbraw/zinc/75/06/96/561750696.db2.gz QLIJAYGAJCPYAJ-UHFFFAOYSA-N 0 3 502.619 2.709 1 0 KFAFHN CC(C)[C@@]1(NC(=O)[C@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000017654517 561757608 /nfs/dbraw/zinc/75/76/08/561757608.db2.gz DEQITUUQPICUMR-KNRULBFKSA-N 0 3 611.743 2.717 1 0 KFAFHN Nc1nc(N2CCN3C[C@@H](CN(Cc4cccnc4)Cc4cccnc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000018804846 561758314 /nfs/dbraw/zinc/75/83/14/561758314.db2.gz HNYJIMBAFFAEPW-RPWUZVMVSA-N 0 3 551.659 2.755 1 0 KFAFHN c1cc2ccc1[C@@H]1NCCCN1CCN1CCCN[C@@H]1c1ccc(cc1)[C@H]1NCCCN1CCN1CCCN[C@H]21 ZINC000019322095 561758367 /nfs/dbraw/zinc/75/83/67/561758367.db2.gz CDZCPNNVVPVLLM-RTNMLALUSA-N 0 3 544.792 2.576 1 0 KFAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCN(C)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022448686 561759278 /nfs/dbraw/zinc/75/92/78/561759278.db2.gz KUIRIIYJTWKTNF-QVNMXXJYSA-N 0 3 510.587 2.794 1 0 KFAFHN CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2 ZINC000022932333 561760284 /nfs/dbraw/zinc/76/02/84/561760284.db2.gz PUWQBZYOEYJCIO-CLCOLTQESA-N 0 3 526.703 2.722 1 0 KFAFHN CCNC(=O)Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1 ZINC000022933827 561760418 /nfs/dbraw/zinc/76/04/18/561760418.db2.gz FQQPROZCOUSSJP-UHFFFAOYSA-N 0 3 508.627 2.900 1 0 KFAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN3CCN(C)CC3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022940573 561761055 /nfs/dbraw/zinc/76/10/55/561761055.db2.gz KUIRIIYJTWKTNF-MQZIHTSUSA-N 0 3 510.587 2.794 1 0 KFAFHN CCC(CC)N1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1 ZINC000023357716 561761646 /nfs/dbraw/zinc/76/16/46/561761646.db2.gz NHMIHQZMBYIQSR-MUPNWXRXSA-N 0 3 622.873 2.986 1 0 KFAFHN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(CC(C)(C)C)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357722 561761667 /nfs/dbraw/zinc/76/16/67/561761667.db2.gz QLRILQAKWMNACH-UZSVIBPSSA-N 0 3 622.873 2.844 1 0 KFAFHN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357731 561761574 /nfs/dbraw/zinc/76/15/74/561761574.db2.gz LETUUQQGDRSIEO-MUPNWXRXSA-N 0 3 620.857 2.740 1 0 KFAFHN COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1 ZINC000024978194 561762590 /nfs/dbraw/zinc/76/25/90/561762590.db2.gz MCBWJRZWLSXSBN-YTCPBCGMSA-N 0 3 545.684 2.533 1 0 in-vitro KFAFHN Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([N-]S(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1C[NH3+] ZINC000025971695 561763266 /nfs/dbraw/zinc/76/32/66/561763266.db2.gz DQUOVYSIYIOGBC-XTEPFMGCSA-N 0 3 548.709 2.811 1 0 KFAFHN CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)s1)C(c1ccccc1)c1ccccc1 ZINC000025971792 561763246 /nfs/dbraw/zinc/76/32/46/561763246.db2.gz DQLWOCINKAJARJ-UKILVPOCSA-N 0 3 540.711 2.564 1 0 KFAFHN CS(=O)(=O)[N-][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C[NH3+])cc1)C(c1ccccc1)c1ccccc1 ZINC000025976407 561763465 /nfs/dbraw/zinc/76/34/65/561763465.db2.gz GHKBRWJTEPFKOK-AHKZPQOWSA-N 0 3 534.682 2.502 1 0 KFAFHN CS(=O)(=O)[N-][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C[NH3+])cs1)C(c1ccccc1)c1ccccc1 ZINC000025976812 561763467 /nfs/dbraw/zinc/76/34/67/561763467.db2.gz QCMOXWKNGSNGLJ-UKILVPOCSA-N 0 3 540.711 2.564 1 0 KFAFHN CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1 ZINC000025980540 561763805 /nfs/dbraw/zinc/76/38/05/561763805.db2.gz JHORELGKNODOKT-UKILVPOCSA-N 0 3 540.711 2.564 1 0 KFAFHN Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc([N-]S(=O)(=O)c3ccc(I)cc3)cc2)cn1 ZINC000026163175 561768870 /nfs/dbraw/zinc/76/88/70/561768870.db2.gz CJYLMYWVSLAUFF-IBGZPJMESA-N 0 3 568.437 2.641 1 0 KFAFHN Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)cn1 ZINC000026183409 561772184 /nfs/dbraw/zinc/77/21/84/561772184.db2.gz MMTSAMHMDBSVAB-IBGZPJMESA-N 0 3 521.437 2.799 1 0 KFAFHN CN(C)CCn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026187213 561772840 /nfs/dbraw/zinc/77/28/40/561772840.db2.gz ILSJUWBVGJBUPQ-KRCBVYEFSA-N 0 3 726.949 2.730 1 0 KFAFHN CN(C)CCn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026187213 561772838 /nfs/dbraw/zinc/77/28/38/561772838.db2.gz ILSJUWBVGJBUPQ-KRCBVYEFSA-N 0 3 726.949 2.730 1 0 KFAFHN CC(C)(CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)NC[C@H](O)CO ZINC000026259854 561775487 /nfs/dbraw/zinc/77/54/87/561775487.db2.gz FAKNJHZFHMANQT-RBJSKKJNSA-N 0 3 546.712 2.813 1 0 KFAFHN CC(C)CCn1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1 ZINC000026260102 561775425 /nfs/dbraw/zinc/77/54/25/561775425.db2.gz ASBBKGUFINYBJC-UHFFFAOYSA-N 0 3 607.760 2.651 1 0 KFAFHN CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O)[NH2+]C[C@H](O)CO ZINC000026377011 561782357 /nfs/dbraw/zinc/78/23/57/561782357.db2.gz PDAGBYVGKXFZSZ-RPLLCQBOSA-N 0 3 583.693 2.609 1 0 KFAFHN CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O)[NH2+]C[C@H](O)CO ZINC000026377011 561782355 /nfs/dbraw/zinc/78/23/55/561782355.db2.gz PDAGBYVGKXFZSZ-RPLLCQBOSA-N 0 3 583.693 2.609 1 0 KFAFHN CC(=O)NC(=O)CC[C@H](N)C(=O)NCCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026377814 561782620 /nfs/dbraw/zinc/78/26/20/561782620.db2.gz GLPXLMMGGVFLPK-HEAIWMBWSA-N 0 3 709.848 2.709 1 0 KFAFHN CC(=O)NC(=O)CC[C@H](N)C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026377816 561782544 /nfs/dbraw/zinc/78/25/44/561782544.db2.gz GLPXLMMGGVFLPK-FZCBKRAZSA-N 0 3 709.848 2.709 1 0 KFAFHN CC(=O)NC(=O)CC[C@@H](N)C(=O)NCCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026377818 561782553 /nfs/dbraw/zinc/78/25/53/561782553.db2.gz GLPXLMMGGVFLPK-SNTUXTEOSA-N 0 3 709.848 2.709 1 0 KFAFHN CC(=O)NC(=O)CC[C@@H](N)C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026377820 561782549 /nfs/dbraw/zinc/78/25/49/561782549.db2.gz GLPXLMMGGVFLPK-PNIVXLCQSA-N 0 3 709.848 2.709 1 0 KFAFHN CN(C)c1nc(N)c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl ZINC000026389544 561785409 /nfs/dbraw/zinc/78/54/09/561785409.db2.gz NPEMYFWDGCYISM-DFTYQABXSA-N 0 3 727.351 2.797 1 0 KFAFHN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N)C1 ZINC000026492160 561793573 /nfs/dbraw/zinc/79/35/73/561793573.db2.gz MSJQBLZPRLVWGV-ROQFYEMFSA-N 0 3 504.631 2.957 1 0 KFAFHN COC(=O)c1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026492660 561793664 /nfs/dbraw/zinc/79/36/64/561793664.db2.gz JWKSOUFQGFGEKE-UHFFFAOYSA-N 0 3 513.572 2.643 1 0 KFAFHN CN(C(=O)[C@H](Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1 ZINC000026500926 561795480 /nfs/dbraw/zinc/79/54/80/561795480.db2.gz WOZDSOAXIWXJKP-DEOSSOPVSA-N 0 3 515.655 2.784 1 0 KFAFHN CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)c(F)c2)C(=O)N(C)C2CCCC2)cc1 ZINC000026504013 561796196 /nfs/dbraw/zinc/79/61/96/561796196.db2.gz JVMDOGKNHONBDA-QHCPKHFHSA-N 0 3 503.644 2.857 1 0 KFAFHN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3Cc4ccccc4C3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026643690 561807084 /nfs/dbraw/zinc/80/70/84/561807084.db2.gz OZFWFWGNTOMSOK-WWPLQOFTSA-N 0 3 668.901 2.965 1 0 KFAFHN CCN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CCN4CCN(CC)CC4)ccc2-3)CC1 ZINC000026647162 561807639 /nfs/dbraw/zinc/80/76/39/561807639.db2.gz SMCQJSDVVTUSBX-UHFFFAOYSA-N 0 3 546.716 2.830 1 0 KFAFHN CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000026649249 561808087 /nfs/dbraw/zinc/80/80/87/561808087.db2.gz MKHHRMQNGQGAQQ-MUPNWXRXSA-N 0 3 652.924 2.693 1 0 KFAFHN O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCOCCOc2ccc(Cl)cc2CN1 ZINC000026665316 561810968 /nfs/dbraw/zinc/81/09/68/561810968.db2.gz SFGQHQOPLLWNCX-NRFANRHFSA-N 0 3 546.455 2.888 1 0 KFAFHN CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026669961 561812047 /nfs/dbraw/zinc/81/20/47/561812047.db2.gz IXXYABZMVOOTJB-ORYMTKCHSA-N 0 3 715.962 2.800 1 0 KFAFHN CCN1CCN(Cc2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1 ZINC000026724018 561815731 /nfs/dbraw/zinc/81/57/31/561815731.db2.gz APYGFPHMFUEFLZ-XMABBMNZSA-N 0 3 583.682 2.991 1 0 KFAFHN CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCC[C@H]4CO)cc(=O)oc3c2C)OC1(C)C ZINC000026726494 561815897 /nfs/dbraw/zinc/81/58/97/561815897.db2.gz LWRVVCUQYYMSMC-INLKFKTFSA-N 0 3 600.665 2.689 1 0 KFAFHN CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCC[C@H]4CO)cc(=O)oc3c2C)OC1(C)C ZINC000026736113 561817474 /nfs/dbraw/zinc/81/74/74/561817474.db2.gz MJJRKLYREQYZTQ-WNHYGPKISA-N 0 3 570.639 2.810 1 0 KFAFHN CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN(C)C)cc(=O)oc3c2C)OC1(C)C ZINC000026741368 561818103 /nfs/dbraw/zinc/81/81/03/561818103.db2.gz AZSKVUZWLXPCBV-POHJQOBCSA-N 0 3 544.601 2.794 1 0 KFAFHN CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCOc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026746271 561818919 /nfs/dbraw/zinc/81/89/19/561818919.db2.gz NUFYSEABCDWQIZ-UHFFFAOYSA-N 0 3 640.806 2.804 1 0 KFAFHN Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(C)(C)N)C(=O)N(C)[C@@H](Cc1c(C)[nH]c2ccccc21)C(N)=O ZINC000026839411 561825264 /nfs/dbraw/zinc/82/52/64/561825264.db2.gz JSBLASUKADEFCD-RPBOFIJWSA-N 0 3 516.646 2.586 1 0 KFAFHN Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(C)(C)N)C(=O)N(C)[C@H](Cc1c(C)[nH]c2ccccc21)C(N)=O ZINC000026839416 561825295 /nfs/dbraw/zinc/82/52/95/561825295.db2.gz JSBLASUKADEFCD-JWQCQUIFSA-N 0 3 516.646 2.586 1 0 KFAFHN 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2.800 1 0 KFAFHN CC(C)([NH3+])CC(=O)N[C@@H]1C[S@@](=O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000028754946 561955331 /nfs/dbraw/zinc/95/53/31/561955331.db2.gz PXAMOKZBAFAMRC-HEWAONCGSA-N 0 3 543.653 2.800 1 0 KFAFHN CC(C)([NH3+])CC(=O)N[C@@H]1C[S@](=O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000028754949 561955354 /nfs/dbraw/zinc/95/53/54/561955354.db2.gz PXAMOKZBAFAMRC-NMKYRHBASA-N 0 3 543.653 2.800 1 0 KFAFHN CC(C)([NH3+])CC(=O)N[C@@H]1C[S@](=O)c2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000028754949 561955352 /nfs/dbraw/zinc/95/53/52/561955352.db2.gz PXAMOKZBAFAMRC-NMKYRHBASA-N 0 3 543.653 2.800 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOCOCOCOC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 ZINC000028755419 561955497 /nfs/dbraw/zinc/95/54/97/561955497.db2.gz LXBJXVJDKZXWGP-WEWMWRJBSA-N 0 3 686.781 2.831 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOCOCOCOC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]23)cc1 ZINC000028755421 561955478 /nfs/dbraw/zinc/95/54/78/561955478.db2.gz LXBJXVJDKZXWGP-SLQPCKNISA-N 0 3 686.781 2.831 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOCOCOCOC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]23)cc1 ZINC000028755423 561955460 /nfs/dbraw/zinc/95/54/60/561955460.db2.gz LXBJXVJDKZXWGP-ZWEKWIFMSA-N 0 3 686.781 2.831 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOCOCOCOC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1 ZINC000028755425 561955568 /nfs/dbraw/zinc/95/55/68/561955568.db2.gz LXBJXVJDKZXWGP-RGSZASNESA-N 0 3 686.781 2.831 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1 ZINC000028756389 561956232 /nfs/dbraw/zinc/95/62/32/561956232.db2.gz QFIGOYGFBWWOBG-ZDXQCDESSA-N 0 3 596.703 2.908 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]23)cc1 ZINC000028756391 561956228 /nfs/dbraw/zinc/95/62/28/561956228.db2.gz QFIGOYGFBWWOBG-AKFKNWHVSA-N 0 3 596.703 2.908 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]23)cc1 ZINC000028756393 561956248 /nfs/dbraw/zinc/95/62/48/561956248.db2.gz QFIGOYGFBWWOBG-WMTXJRDZSA-N 0 3 596.703 2.908 1 0 KFAFHN CCN(CC)CCOC(=O)c1ccc(NC(=O)OCOCOCOC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)cc1 ZINC000028756395 561956278 /nfs/dbraw/zinc/95/62/78/561956278.db2.gz QFIGOYGFBWWOBG-CQOQZXRMSA-N 0 3 596.703 2.908 1 0 KFAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817348 561964786 /nfs/dbraw/zinc/96/47/86/561964786.db2.gz DMBFECPHMQCGGC-UPRLRBBYSA-N 0 3 593.737 2.815 1 0 KFAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)c1cc(C)n[nH]1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817374 561964783 /nfs/dbraw/zinc/96/47/83/561964783.db2.gz HEINWAWHFFDZOZ-WIIGKZCBSA-N 0 3 633.762 2.750 1 0 KFAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817376 561964736 /nfs/dbraw/zinc/96/47/36/561964736.db2.gz GTUQEIQBOYMZGW-WIIGKZCBSA-N 0 3 631.746 2.509 1 0 KFAFHN CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 ZINC000028817393 561964802 /nfs/dbraw/zinc/96/48/02/561964802.db2.gz PWINHDRBCUZSHX-JIMJEQGWSA-N 0 3 583.698 2.645 1 0 KFAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)NCc1ccccc1 ZINC000028821087 561966163 /nfs/dbraw/zinc/96/61/63/561966163.db2.gz TYWXYNQDKVVPHM-CHQNGUEUSA-N 0 3 585.749 2.763 1 0 KFAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNC(=O)OCc1ccccc1 ZINC000028825100 561970334 /nfs/dbraw/zinc/97/03/34/561970334.db2.gz ADRLGDSTSUIHQI-HSZRJFAPSA-N 0 3 523.638 2.881 1 0 KFAFHN CN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4cccnc4[nH]c3=O)CC2)C1=O ZINC000028827338 561971725 /nfs/dbraw/zinc/97/17/25/561971725.db2.gz XCPUDTSCFHHBHP-XMSQKQJNSA-N 0 3 555.630 2.686 1 0 KFAFHN CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccncc1)C2 ZINC000028863564 561972404 /nfs/dbraw/zinc/97/24/04/561972404.db2.gz BFRSBFHMHSAISB-UHFFFAOYSA-N 0 3 546.622 2.859 1 0 KFAFHN CN(CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(S(C)(=O)=O)cc1)C2 ZINC000028864127 561972608 /nfs/dbraw/zinc/97/26/08/561972608.db2.gz JDBWDMBFMDPAKH-UHFFFAOYSA-N 0 3 623.726 2.868 1 0 KFAFHN CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@]2(O)c2cccc4ccncc42)C=C3[C@@H](O)[C@@H]1O ZINC000028872516 561974371 /nfs/dbraw/zinc/97/43/71/561974371.db2.gz YXRVWYSVKABFEC-OMXDIREYSA-N 0 3 502.611 2.632 1 0 KFAFHN C[NH+](C)CCNC(=O)O[C@@H]1CCCN(c2nc3cc(C(=O)Nc4nc(C(C)(C)C)cs4)ccn3c(=O)c2C=Cc2nnn[n-]2)C1 ZINC000028874147 561975050 /nfs/dbraw/zinc/97/50/50/561975050.db2.gz GVFCBWCKVSHKFN-CSHXORCISA-N 0 3 635.755 2.641 1 0 KFAFHN CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O ZINC000028876742 561975813 /nfs/dbraw/zinc/97/58/13/561975813.db2.gz XKJWHNJINCICAQ-AREMUKBSSA-N 0 3 543.668 2.847 1 0 KFAFHN CC(C)C[C@H](N)C(=O)SCCOP(=O)(COCCn1cnc2c1ncnc2N)OCCSC(=O)[C@@H](N)CC(C)C ZINC000028886320 561977597 /nfs/dbraw/zinc/97/75/97/561977597.db2.gz DPJGVCOYLTXBOZ-OALUTQOASA-N 0 3 619.751 2.875 1 0 KFAFHN COc1ccc(C(C)=O)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5nsnc5n4)CC3)CN(C)[C@@H]1C2 ZINC000028949892 561981165 /nfs/dbraw/zinc/98/11/65/561981165.db2.gz GBBWPPZDGCIUKR-PMAPCBKXSA-N 0 3 520.659 2.681 1 0 KFAFHN CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1 ZINC000028949897 561981074 /nfs/dbraw/zinc/98/10/74/561981074.db2.gz YDGSHFJUSTYFRE-IZZNHLLZSA-N 0 3 557.755 2.860 1 0 KFAFHN CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@H]3C=CCCC3)CC2)C1 ZINC000028949913 561981118 /nfs/dbraw/zinc/98/11/18/561981118.db2.gz JIITXTWOEYNJJB-AYRHNUGRSA-N 0 3 555.739 2.636 1 0 KFAFHN CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@@H]3C=CCCC3)CC2)C1 ZINC000028949915 561981139 /nfs/dbraw/zinc/98/11/39/561981139.db2.gz JIITXTWOEYNJJB-DMTNHVFBSA-N 0 3 555.739 2.636 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2(C)CC2)c(C)c1 ZINC000028952361 561981804 /nfs/dbraw/zinc/98/18/04/561981804.db2.gz BBDNWXOVFUSDDU-NRFANRHFSA-N 0 3 504.553 2.995 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCC2)c(C)c1 ZINC000028952365 561981799 /nfs/dbraw/zinc/98/17/99/561981799.db2.gz LIWQUWGNWHRXDR-QFIPXVFZSA-N 0 3 504.553 2.995 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC2CC2)c(C)c1 ZINC000028952378 561981939 /nfs/dbraw/zinc/98/19/39/561981939.db2.gz GZJMMFZYCCQPPI-QFIPXVFZSA-N 0 3 504.553 2.853 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N2CCCC2)c(C)c1 ZINC000028952381 561982005 /nfs/dbraw/zinc/98/20/05/561982005.db2.gz WYPXVEYGMYKMPK-QFIPXVFZSA-N 0 3 504.553 2.949 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1N ZINC000028952420 561981989 /nfs/dbraw/zinc/98/19/89/561981989.db2.gz VKEIRGOCEUAYTA-FQEVSTJZSA-N 0 3 507.557 2.515 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952437 561981904 /nfs/dbraw/zinc/98/19/04/561981904.db2.gz JJYNUAMIRAIFBQ-NRFANRHFSA-N 0 3 521.584 2.824 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(N)cc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952439 561981912 /nfs/dbraw/zinc/98/19/12/561981912.db2.gz ZEYAHFUIXMLOML-NRFANRHFSA-N 0 3 521.584 2.824 1 0 KFAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2N)C(=O)NC(C)(C)C)c(C)c1 ZINC000028952442 561982088 /nfs/dbraw/zinc/98/20/88/561982088.db2.gz WWXHPAOSNLSCAI-NRFANRHFSA-N 0 3 537.583 2.703 1 0 KFAFHN CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 ZINC000028968611 561985672 /nfs/dbraw/zinc/98/56/72/561985672.db2.gz FPOKQPOBOUXHML-IZZNHLLZSA-N 0 3 519.708 2.715 1 0 KFAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCC2=O)c1 ZINC000028978605 561987839 /nfs/dbraw/zinc/98/78/39/561987839.db2.gz VQBBFJFTEHVVJZ-RRPNLBNLSA-N 0 3 518.662 2.953 1 0 KFAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000029039614 561990117 /nfs/dbraw/zinc/99/01/17/561990117.db2.gz FRCSXRRNAXDKOX-WUFINQPMSA-N 0 3 568.744 2.757 1 0 KFAFHN CCNc1cc(C(=O)N[C@@H](C(C)C)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 ZINC000029039626 561990103 /nfs/dbraw/zinc/99/01/03/561990103.db2.gz UKODUGCKKRMPDF-FTJBHMTQSA-N 0 3 532.707 2.962 1 0 KFAFHN CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1 ZINC000029039635 561990129 /nfs/dbraw/zinc/99/01/29/561990129.db2.gz KNUSIDUILOGCPF-AHKZPQOWSA-N 0 3 586.734 2.896 1 0 KFAFHN COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC ZINC000029042942 561991788 /nfs/dbraw/zinc/99/17/88/561991788.db2.gz NMAGBJWNYCHJFX-HSZRJFAPSA-N 0 3 531.675 2.563 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)c(F)cc3F)C(=O)N2)c1 ZINC000029048497 561993594 /nfs/dbraw/zinc/99/35/94/561993594.db2.gz VNUBIZBPCBGZAL-HZFUHODCSA-N 0 3 569.628 2.942 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1 ZINC000029048502 561993518 /nfs/dbraw/zinc/99/35/18/561993518.db2.gz WUINFQUMQLJWPY-HZFUHODCSA-N 0 3 551.638 2.803 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1 ZINC000029048592 561993521 /nfs/dbraw/zinc/99/35/21/561993521.db2.gz HJICKJJRWRRYHT-HZFUHODCSA-N 0 3 551.638 2.803 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)c(F)c3)C(=O)N2)c1 ZINC000029048670 561993738 /nfs/dbraw/zinc/99/37/38/561993738.db2.gz MDQXGGYWQXEUEB-HZFUHODCSA-N 0 3 551.638 2.803 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3)C(=O)N2)c1 ZINC000029048672 561993755 /nfs/dbraw/zinc/99/37/55/561993755.db2.gz ZPUOCRDDGKPTED-HZFUHODCSA-N 0 3 533.648 2.664 1 0 KFAFHN COc1cc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)cc(OC)c1 ZINC000029048791 561993722 /nfs/dbraw/zinc/99/37/22/561993722.db2.gz KBLFYWPNKJNKAP-OIFRRMEBSA-N 0 3 575.710 2.542 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)N2)c1 ZINC000029048906 561993806 /nfs/dbraw/zinc/99/38/06/561993806.db2.gz DNXMSQGUVHRDBH-GMQQYTKMSA-N 0 3 501.631 2.529 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CN(Cc3ccccc3)C(=O)N2)c1 ZINC000029049224 561994007 /nfs/dbraw/zinc/99/40/07/561994007.db2.gz UMWDHBILBQOORP-QXIHQKPUSA-N 0 3 529.685 2.915 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(CCc3ccccc3)C(=O)N2)c1 ZINC000029049353 561993992 /nfs/dbraw/zinc/99/39/92/561993992.db2.gz DOQOXQHNFYQTQF-YTCPBCGMSA-N 0 3 529.685 2.567 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1 ZINC000029049676 561993979 /nfs/dbraw/zinc/99/39/79/561993979.db2.gz XJUSYKPBTXPUAH-HZFUHODCSA-N 0 3 515.658 2.525 1 0 KFAFHN CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)C(=O)N2)c1 ZINC000029049684 561993997 /nfs/dbraw/zinc/99/39/97/561993997.db2.gz OTNMGMYZDOOFEQ-FFIOMTCJSA-N 0 3 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CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000037868456 562062490 /nfs/dbraw/zinc/06/24/90/562062490.db2.gz GPNWBOHQSHRZOO-HJOGWXRNSA-N 0 3 711.698 2.616 1 0 KFAFHN CC(C)[C@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000038139284 562062615 /nfs/dbraw/zinc/06/26/15/562062615.db2.gz DEQITUUQPICUMR-GUWYERCUSA-N 0 3 611.743 2.717 1 0 in-vitro KFAFHN CC(C)[C@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000038139285 562062571 /nfs/dbraw/zinc/06/25/71/562062571.db2.gz DEQITUUQPICUMR-DOZKUXSASA-N 0 3 611.743 2.717 1 0 in-vitro KFAFHN CC(C)[C@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000038139286 562062582 /nfs/dbraw/zinc/06/25/82/562062582.db2.gz DEQITUUQPICUMR-KCHJDHQHSA-N 0 3 611.743 2.717 1 0 in-vitro KFAFHN CC(C)[C@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@@H]3N(C)C2)O[C@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000038139287 562062604 /nfs/dbraw/zinc/06/26/04/562062604.db2.gz DEQITUUQPICUMR-BNMAOOAESA-N 0 3 611.743 2.717 1 0 in-vitro KFAFHN O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1)N1CCOCC1 ZINC000038432601 562071858 /nfs/dbraw/zinc/07/18/58/562071858.db2.gz HYXOPHKTCBTUBR-NRFANRHFSA-N 0 3 502.995 2.727 1 0 KFAFHN CCOC(=O)COc1ccccc1NC(=O)[C@@H]1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000040409088 562075203 /nfs/dbraw/zinc/07/52/03/562075203.db2.gz MLRIACXPDRTXMV-QRWLVFNGSA-N 0 3 506.481 2.531 1 0 KFAFHN CCOC(=O)COc1ccccc1NC(=O)[C@H]1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000040409092 562075191 /nfs/dbraw/zinc/07/51/91/562075191.db2.gz MLRIACXPDRTXMV-FOIQADDNSA-N 0 3 506.481 2.531 1 0 KFAFHN CN1CCC(N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040413469 562075484 /nfs/dbraw/zinc/07/54/84/562075484.db2.gz PMIBGRJDGXGXSR-MHZLTWQESA-N 0 3 514.674 2.928 1 0 KFAFHN CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040422898 562076160 /nfs/dbraw/zinc/07/61/60/562076160.db2.gz HBBWAOOGJLRAAQ-UHFFFAOYSA-N 0 3 502.663 2.785 1 0 KFAFHN CC[C@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(C2CCN(C)CC2)CC1 ZINC000040423721 562076339 /nfs/dbraw/zinc/07/63/39/562076339.db2.gz CKRRVTHRMWCRLQ-DEOSSOPVSA-N 0 3 502.663 2.831 1 0 KFAFHN CC[C@@H](NC(=O)c1nc2ccccc2n1Cc1ccccc1)C(=O)N1CCN(C2CCN(C)CC2)CC1 ZINC000040423722 562076303 /nfs/dbraw/zinc/07/63/03/562076303.db2.gz CKRRVTHRMWCRLQ-XMMPIXPASA-N 0 3 502.663 2.831 1 0 KFAFHN CSc1ccc(CN[C@@H]2CCN(C)C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424469 562076458 /nfs/dbraw/zinc/07/64/58/562076458.db2.gz HNYWXTUFPHFELD-NHCUHLMSSA-N 0 3 509.598 2.718 1 0 KFAFHN CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NC[C@H]2C[C@H]2C)n1 ZINC000040767507 562079687 /nfs/dbraw/zinc/07/96/87/562079687.db2.gz SIBWATARUGFMIW-GFRNBQLOSA-N 0 3 505.660 2.962 1 0 KFAFHN CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NC[C@@H]2C[C@H]2C)n1 ZINC000040767510 562079682 /nfs/dbraw/zinc/07/96/82/562079682.db2.gz SIBWATARUGFMIW-MNAPGUCWSA-N 0 3 505.660 2.962 1 0 KFAFHN CNCC(=O)N1CCc2cc(OC)c(Nc3nc4[nH]ccc4c(Nc4cccc(F)c4C(N)=O)n3)cc21 ZINC000040865009 562081149 /nfs/dbraw/zinc/08/11/49/562081149.db2.gz WMNYFCPOALWAPO-UHFFFAOYSA-N 0 3 504.526 2.800 1 0 KFAFHN COC(=O)c1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1 ZINC000040891577 562082603 /nfs/dbraw/zinc/08/26/03/562082603.db2.gz ULGCZPZZXNOQIK-LBPRGKRZSA-N 0 3 509.510 2.633 1 0 KFAFHN CCOC(=O)COc1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 ZINC000040897823 562083151 /nfs/dbraw/zinc/08/31/51/562083151.db2.gz DBZHWLFNVZYOSZ-VFNWGFHPSA-N 0 3 506.481 2.531 1 0 KFAFHN CCOC(=O)COc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 ZINC000040897826 562083169 /nfs/dbraw/zinc/08/31/69/562083169.db2.gz DBZHWLFNVZYOSZ-QVKFZJNVSA-N 0 3 506.481 2.531 1 0 KFAFHN CCOC(=O)COc1cccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1 ZINC000040897829 562083142 /nfs/dbraw/zinc/08/31/42/562083142.db2.gz PTIXYZUTJSEIMS-VFNWGFHPSA-N 0 3 506.481 2.531 1 0 KFAFHN CCOC(=O)COc1cccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1 ZINC000040897831 562083138 /nfs/dbraw/zinc/08/31/38/562083138.db2.gz PTIXYZUTJSEIMS-QVKFZJNVSA-N 0 3 506.481 2.531 1 0 KFAFHN CC(=O)[N-]C(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000040914694 562083860 /nfs/dbraw/zinc/08/38/60/562083860.db2.gz LJDXVVZMXKCHAI-RUZDIDTESA-N 0 3 515.614 2.766 1 0 KFAFHN COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc2c1CN(CNC(=O)[C@H](C)N)C2 ZINC000040915156 562083892 /nfs/dbraw/zinc/08/38/92/562083892.db2.gz KDOOOBMZRDBBAG-HNNXBMFYSA-N 0 3 516.524 2.566 1 0 KFAFHN CN1CCC(N2CCN(C(=O)[C@H]3CCCN3C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040938300 562085502 /nfs/dbraw/zinc/08/55/02/562085502.db2.gz PMIBGRJDGXGXSR-HHHXNRCGSA-N 0 3 514.674 2.928 1 0 KFAFHN CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC ZINC000042806117 562089429 /nfs/dbraw/zinc/08/94/29/562089429.db2.gz AHYGIWNTGDKMRR-SUAIOLNFSA-N 0 3 603.739 2.811 1 0 KFAFHN N[C@@H](CC(=O)NC1(c2nc3ccc(OCCN4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000042806892 562089987 /nfs/dbraw/zinc/08/99/87/562089987.db2.gz IYUPXGCAYGHRFG-LJQANCHMSA-N 0 3 626.723 2.905 1 0 KFAFHN CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CNC(=O)CNC ZINC000043021938 562644951 /nfs/dbraw/zinc/64/49/51/562644951.db2.gz LFUNPLFUHRACBP-HKBQPEDESA-N 0 3 586.649 2.506 1 0 KFAFHN CCn1cc2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)CNC1CCOCC1)cc3N(C)S(=O)(=O)CC2 ZINC000043059100 562645101 /nfs/dbraw/zinc/64/51/01/562645101.db2.gz FPIHGNRFSYHNCI-DEOSSOPVSA-N 0 3 552.697 2.662 1 0 KFAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1 ZINC000043061912 562645192 /nfs/dbraw/zinc/64/51/92/562645192.db2.gz WMDLKMJFPVHZPM-IZZNHLLZSA-N 0 3 547.624 2.861 1 0 KFAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc([C@H](C)O)cc(N(C)S(C)(=O)=O)c2)c1 ZINC000043073444 562645588 /nfs/dbraw/zinc/64/55/88/562645588.db2.gz AOHCVFKYUINLAB-YCTYLWGJSA-N 0 3 591.677 2.914 1 0 KFAFHN COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc([C@@H](C)O)cc(N(C)S(C)(=O)=O)c2)c1 ZINC000043073446 562645610 /nfs/dbraw/zinc/64/56/10/562645610.db2.gz AOHCVFKYUINLAB-OFDZLUAPSA-N 0 3 591.677 2.914 1 0 KFAFHN CC[NH+](CC)CCN(CCNC[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000043152467 562646408 /nfs/dbraw/zinc/64/64/08/562646408.db2.gz ZBLOCVNSRAUDSU-DEOSSOPVSA-N 0 3 544.718 2.738 1 0 KFAFHN NC[C@@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)c3cccnc3NC1=O)C2=O ZINC000043153540 562646449 /nfs/dbraw/zinc/64/64/49/562646449.db2.gz VXHXLQCJVAHSNL-KYJUHHDHSA-N 0 3 516.561 2.704 1 0 KFAFHN NC[C@]12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)c3cccnc3NC1=O)C2=O ZINC000043153541 562646426 /nfs/dbraw/zinc/64/64/26/562646426.db2.gz VXHXLQCJVAHSNL-XZWHSSHBSA-N 0 3 516.561 2.704 1 0 KFAFHN Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCN(Cc3ccccc3)CC2(C)C)cc1 ZINC000043169874 562646468 /nfs/dbraw/zinc/64/64/68/562646468.db2.gz KZMHNMDBQYDMHY-RPWUZVMVSA-N 0 3 510.660 2.762 1 0 KFAFHN CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N ZINC000043204162 562647011 /nfs/dbraw/zinc/64/70/11/562647011.db2.gz RDQOUEKWQGRDRJ-ULNSLHSMSA-N 0 3 603.739 2.940 1 0 KFAFHN C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(C(F)(F)F)c(F)c4)CC3)c21 ZINC000043206367 562647071 /nfs/dbraw/zinc/64/70/71/562647071.db2.gz JVKUGJVIBUMCFL-WRWLIDTKSA-N 0 3 539.574 2.968 1 0 KFAFHN COc1c2c(c3ccccc3n(CC(=O)c3ccccc3)c2=O)n(C)c1C(=O)NC1CCN(CCO)CC1 ZINC000043207689 562647116 /nfs/dbraw/zinc/64/71/16/562647116.db2.gz APXCVYPSILYWCO-UHFFFAOYSA-N 0 3 516.598 2.571 1 0 KFAFHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@H](c1cc2ccccc2[nH]1)c1ccc(N)cc1 ZINC000043323351 562647848 /nfs/dbraw/zinc/64/78/48/562647848.db2.gz IFHODRQKTUSIOA-AQNKJIGOSA-N 0 3 584.721 2.676 1 0 KFAFHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N[C@@H](c1cc2ccccc2[nH]1)c1ccc(N)cc1 ZINC000043323354 562647819 /nfs/dbraw/zinc/64/78/19/562647819.db2.gz IFHODRQKTUSIOA-FAMBXIEUSA-N 0 3 584.721 2.676 1 0 KFAFHN CN(Cc1ccc(-n2cnn(CC(=O)c3ccccc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043511612 562648785 /nfs/dbraw/zinc/64/87/85/562648785.db2.gz VACJJEPQJDTYTL-GDLZYMKVSA-N 0 3 559.577 2.806 1 0 KFAFHN CN(Cc1ccc(-n2cnn(CC(=O)c3ccccc3)c2=O)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043511615 562648771 /nfs/dbraw/zinc/64/87/71/562648771.db2.gz VACJJEPQJDTYTL-LJAQVGFWSA-N 0 3 559.577 2.806 1 0 KFAFHN CN(Cc1ccc(-n2cnn(Cc3ccccc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044221830 562652705 /nfs/dbraw/zinc/65/27/05/562652705.db2.gz 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596.750 2.534 1 0 KFAFHN CC1=C(C(=O)[N-]OCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O ZINC000049853485 562688915 /nfs/dbraw/zinc/68/89/15/562688915.db2.gz CNJOYBDRTQWXKI-SQMFLSJESA-N 0 3 596.750 2.534 1 0 KFAFHN O=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881516 562690843 /nfs/dbraw/zinc/69/08/43/562690843.db2.gz HRJIEWRZLGFGAR-UHFFFAOYSA-N 0 3 559.632 2.903 1 0 KFAFHN O=C([C@@H]1CCC[NH2+]1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881518 562690920 /nfs/dbraw/zinc/69/09/20/562690920.db2.gz CUKVPVAQKUDUCX-FQEVSTJZSA-N 0 3 545.605 2.560 1 0 KFAFHN O=C([C@H]1CCC[NH2+]1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881519 562690911 /nfs/dbraw/zinc/69/09/11/562690911.db2.gz CUKVPVAQKUDUCX-HXUWFJFHSA-N 0 3 545.605 2.560 1 0 KFAFHN CN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881932 562691270 /nfs/dbraw/zinc/69/12/70/562691270.db2.gz 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/nfs/dbraw/zinc/72/96/79/562729679.db2.gz VUVNDJGAKQLXFP-PFBJBMPXSA-N 0 3 590.128 2.597 1 0 KFAFHN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171015 562730453 /nfs/dbraw/zinc/73/04/53/562730453.db2.gz LGFCGDMDWJAZOB-DNRSQYFGSA-N 0 3 562.575 2.811 1 0 KFAFHN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CNC[C@@H](O)[C@H]5O)c(OC)c4oc3=O)ccc2OC)c1 ZINC000072171016 562730436 /nfs/dbraw/zinc/73/04/36/562730436.db2.gz LGFCGDMDWJAZOB-ZSQFBXSQSA-N 0 3 562.575 2.811 1 0 KFAFHN CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000072176552 562731629 /nfs/dbraw/zinc/73/16/29/562731629.db2.gz QSRAFHYPMDCEPG-VWLOTQADSA-N 0 3 590.685 2.821 1 0 KFAFHN COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1 ZINC000072177700 562731819 /nfs/dbraw/zinc/73/18/19/562731819.db2.gz DHEJWIJAJGWEQX-UHFFFAOYSA-N 0 3 534.621 2.661 1 0 KFAFHN O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(-c6ccco6)cc54)CC3)nc2N1 ZINC000072179596 562732321 /nfs/dbraw/zinc/73/23/21/562732321.db2.gz BBYRVOHZWJHMHW-UHFFFAOYSA-N 0 3 503.559 2.652 1 0 KFAFHN CCC[C@@H](O)[C@H]1CCN([C@@H](C)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O ZINC000073142038 562733751 /nfs/dbraw/zinc/73/37/51/562733751.db2.gz YCOXCOQIJGLYOQ-VDZGFAOQSA-N 0 3 547.643 2.549 1 0 KFAFHN CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000073156740 562733875 /nfs/dbraw/zinc/73/38/75/562733875.db2.gz NRAJZGSYYNSRAK-IBGZPJMESA-N 0 3 536.508 2.653 1 0 KFAFHN CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN([C@@H](CO)c2ccc(Cl)cc2)CC1 ZINC000073159522 562734002 /nfs/dbraw/zinc/73/40/02/562734002.db2.gz BEDXTIAESLFPBE-HKUYNNGSSA-N 0 3 522.481 2.563 1 0 KFAFHN CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000073159881 562734011 /nfs/dbraw/zinc/73/40/11/562734011.db2.gz YTEAELCTVXTNJX-SFHVURJKSA-N 0 3 527.073 2.513 1 0 KFAFHN CC[C@H]1CN(c2nc(N)c(C(=O)N[C@@H]3CCOC3=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000073160827 562734108 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/nfs/dbraw/zinc/73/73/60/562737360.db2.gz NOURAPILDFIPLX-VIZSFHNOSA-N 0 3 510.591 2.654 1 0 KFAFHN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000073280290 562737445 /nfs/dbraw/zinc/73/74/45/562737445.db2.gz UBUVIBVKTHGWMX-LJAQVGFWSA-N 0 3 604.839 2.654 1 0 KFAFHN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccccc2)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000073280292 562737436 /nfs/dbraw/zinc/73/74/36/562737436.db2.gz UBUVIBVKTHGWMX-GDLZYMKVSA-N 0 3 604.839 2.654 1 0 KFAFHN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000073280665 562737453 /nfs/dbraw/zinc/73/74/53/562737453.db2.gz GQYTWMORXNLJCB-LJAQVGFWSA-N 0 3 640.819 2.932 1 0 KFAFHN COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)n1 ZINC000082152262 562739983 /nfs/dbraw/zinc/73/99/83/562739983.db2.gz AJRKHNURZYMWSP-UHFFFAOYSA-N 0 3 625.800 2.769 1 0 KFAFHN COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1ccccc1S(=O)(=O)C(C)C 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COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-])c1 ZINC000084618098 562745086 /nfs/dbraw/zinc/74/50/86/562745086.db2.gz SVQDVZOEBUROOO-QTGUNEKASA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-])c1 ZINC000084618101 562745074 /nfs/dbraw/zinc/74/50/74/562745074.db2.gz SVQDVZOEBUROOO-JMUQELJHSA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-])c1 ZINC000084633984 562745815 /nfs/dbraw/zinc/74/58/15/562745815.db2.gz SVQDVZOEBUROOO-HARLFGEKSA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-])c1 ZINC000084633985 562745846 /nfs/dbraw/zinc/74/58/46/562745846.db2.gz SVQDVZOEBUROOO-JZWVFAODSA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCC[NH3+])C(=O)[O-])c1 ZINC000084634409 562745910 /nfs/dbraw/zinc/74/59/10/562745910.db2.gz AWHVHBMXAWYHIW-NYVOZVTQSA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCC[NH3+])C(=O)[O-])c1 ZINC000084634411 562745913 /nfs/dbraw/zinc/74/59/13/562745913.db2.gz AWHVHBMXAWYHIW-COPCDDAFSA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@@H](C)CCCNC(=O)CC[C@@H](NC(=O)[C@H](N)CCC[NH3+])C(=O)[O-])c1 ZINC000084635616 562746224 /nfs/dbraw/zinc/74/62/24/562746224.db2.gz AWHVHBMXAWYHIW-VLCRHTCISA-N 0 3 558.724 2.654 1 0 KFAFHN COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)CC[C@@H](NC(=O)[C@H](N)CCC[NH3+])C(=O)[O-])c1 ZINC000084635617 562746242 /nfs/dbraw/zinc/74/62/42/562746242.db2.gz AWHVHBMXAWYHIW-STZQEDGTSA-N 0 3 558.724 2.654 1 0 KFAFHN COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CC(O)C2)Oc2ncc(CC(C)(C)C)cc21 ZINC000084652294 562746499 /nfs/dbraw/zinc/74/64/99/562746499.db2.gz BTFSGRXNMSERHF-INQYLESDSA-N 0 3 529.653 2.851 1 0 KFAFHN COC(=O)[C@H](CO)NC(=O)[C@@H](N)CSCCOC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000084654703 562747318 /nfs/dbraw/zinc/74/73/18/562747318.db2.gz VTUOPNJSJAHKBU-DQEYMECFSA-N 0 3 522.623 2.888 1 0 KFAFHN Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084669355 562747927 /nfs/dbraw/zinc/74/79/27/562747927.db2.gz CUTBTCSJXYVNJF-UHFFFAOYSA-N 0 3 522.569 2.938 1 0 KFAFHN COc1cccc2cc(C(=O)NCCCN3CCN(CCCNC(=O)c4cc5cccc(OC)c5oc4=N)CC3)c(=N)oc21 ZINC000084669745 562748023 /nfs/dbraw/zinc/74/80/23/562748023.db2.gz HFQZOXVLNQONST-UHFFFAOYSA-N 0 3 602.692 2.713 1 0 KFAFHN CC(=O)NCCn1c(Sc2ccnc(N3CCN(c4ccncc4)CC3)n2)nnc1-c1ccccc1 ZINC000084672559 562748786 /nfs/dbraw/zinc/74/87/86/562748786.db2.gz JOXCOVIVDPMLSN-UHFFFAOYSA-N 0 3 501.620 2.744 1 0 KFAFHN c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1 ZINC000084687306 562748873 /nfs/dbraw/zinc/74/88/73/562748873.db2.gz NNSHLOZZVQXSTE-UHFFFAOYSA-N 0 3 529.674 2.940 1 0 KFAFHN c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)cc1 ZINC000084687976 562749083 /nfs/dbraw/zinc/74/90/83/562749083.db2.gz LLFYWQYFPUKNQG-UHFFFAOYSA-N 0 3 543.701 2.864 1 0 KFAFHN c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)nc1 ZINC000084687998 562749096 /nfs/dbraw/zinc/74/90/96/562749096.db2.gz BYKGVPQBLWWDCK-UHFFFAOYSA-N 0 3 544.689 2.725 1 0 KFAFHN O=C(C1CN(S(=O)(=O)c2cccc3c(Cl)nc(Cl)cc32)C1)N1CCN(c2ccncc2)CC1 ZINC000084688364 562749171 /nfs/dbraw/zinc/74/91/71/562749171.db2.gz VYIOYESYDYWRRR-UHFFFAOYSA-N 0 3 506.415 2.906 1 0 KFAFHN CC(C)(C)C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CC(C)(C)C)C(N)=O ZINC000084706642 562749973 /nfs/dbraw/zinc/74/99/73/562749973.db2.gz UCDNXMKXDYWXON-ZTTXAYQISA-N 0 3 717.956 2.677 1 0 KFAFHN Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(=O)[nH]cn1 ZINC000084722759 562751026 /nfs/dbraw/zinc/75/10/26/562751026.db2.gz LUCCLRBBVBPHOH-UHFFFAOYSA-N 0 3 510.558 2.667 1 0 KFAFHN c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCN2CCOCC2)c1 ZINC000084732874 562751868 /nfs/dbraw/zinc/75/18/68/562751868.db2.gz OPLVHEAIRKOLEA-UHFFFAOYSA-N 0 3 519.635 2.533 1 0 KFAFHN c1coc(-c2nnc(Sc3ccnc(N4CCN(c5ccncc5)CC4)n3)n2CCCN2CCOCC2)c1 ZINC000084733781 562751916 /nfs/dbraw/zinc/75/19/16/562751916.db2.gz MUWCDSHRYHQNHO-UHFFFAOYSA-N 0 3 533.662 2.923 1 0 KFAFHN COc1c2c(c3ccccc3n(CCc3ccccc3)c2=O)n(C)c1C(=O)NC1CCN(CCO)CC1 ZINC000084739655 562752014 /nfs/dbraw/zinc/75/20/14/562752014.db2.gz KBPDWOAVNQIYBD-UHFFFAOYSA-N 0 3 502.615 2.931 1 0 KFAFHN CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 ZINC000084758521 562752669 /nfs/dbraw/zinc/75/26/69/562752669.db2.gz FTRSNHHHXATJNL-WUFINQPMSA-N 0 3 588.771 2.775 1 0 KFAFHN CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 ZINC000084758522 562752688 /nfs/dbraw/zinc/75/26/88/562752688.db2.gz JHWZSJJIDCNNBH-NTIAGLRXSA-N 0 3 586.755 2.503 1 0 KFAFHN CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 ZINC000084759554 562752993 /nfs/dbraw/zinc/75/29/93/562752993.db2.gz PDQRIFLZLJPPAY-MBLVZZAPSA-N 0 3 586.755 2.551 1 0 KFAFHN C[NH2+]C[C@]1(C(=O)[O-])O[C@@H](Oc2cc3c(c(-c4cccc(O)c4)c2)[C@@H]2Oc4c(ccc(OCNCCC(C)C)c4OC)[C@@H]2CO3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085488509 565124288 /nfs/dbraw/zinc/12/42/88/565124288.db2.gz VNHAXPQHZCOPCG-HYUQFFQGSA-N 0 3 696.750 2.510 1 0 biogenic,in-vitro KFAFHN CC[C@@H](C)[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2Oc3ccc(cc3)/C=C\NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]21)C(C)C)N(C)C ZINC000085529893 565135393 /nfs/dbraw/zinc/13/53/93/565135393.db2.gz WUCBFSOLOVAHQC-KBGZNDDGSA-N 0 3 617.791 2.980 1 0 biogenic,in-vitro KFAFHN CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(c(OC)c3)/C=C\NC(=O)[C@H]3CCCN3C(=O)[C@H]21 ZINC000085542492 565140122 /nfs/dbraw/zinc/14/01/22/565140122.db2.gz NXCUAFMNFVTKHA-NELFDTASSA-N 0 3 611.784 2.642 1 0 biogenic,in-vitro KFAFHN C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595285 560063980 /nfs/dbraw/zinc/06/39/80/560063980.db2.gz CFSIVJZJMGUEQG-AULUXHQESA-N 0 3 523.586 2.762 1 0 biogenic,in-vitro KFAFHN C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595285 560063979 /nfs/dbraw/zinc/06/39/79/560063979.db2.gz CFSIVJZJMGUEQG-AULUXHQESA-N 0 3 523.586 2.762 1 0 biogenic,in-vitro KFAFHN C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595291 560063962 /nfs/dbraw/zinc/06/39/62/560063962.db2.gz VQOGSVOGZIHHLZ-AULUXHQESA-N 0 3 523.586 2.762 1 0 biogenic,in-vitro KFAFHN C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595291 560063960 /nfs/dbraw/zinc/06/39/60/560063960.db2.gz VQOGSVOGZIHHLZ-AULUXHQESA-N 0 3 523.586 2.762 1 0 biogenic,in-vitro KFAFHN C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(Cc3ccnc(N)c3)c2OC1(C)C ZINC000085595300 560063856 /nfs/dbraw/zinc/06/38/56/560063856.db2.gz CNPIEABFWWMFEI-QCAOPDAVSA-N 0 3 523.586 2.740 1 0 biogenic,in-vitro KFAFHN C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(Cc3ccnc(N)c3)c2OC1(C)C ZINC000085595300 560063854 /nfs/dbraw/zinc/06/38/54/560063854.db2.gz CNPIEABFWWMFEI-QCAOPDAVSA-N 0 3 523.586 2.740 1 0 biogenic,in-vitro KFAFHN C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(Cc3ccnc(N)c3)c2OC1(C)C ZINC000085595306 560063875 /nfs/dbraw/zinc/06/38/75/560063875.db2.gz COFRCQCMDYJBLZ-QCAOPDAVSA-N 0 3 523.586 2.740 1 0 biogenic,in-vitro KFAFHN C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(Cc3ccnc(N)c3)c2OC1(C)C ZINC000085595306 560063873 /nfs/dbraw/zinc/06/38/73/560063873.db2.gz COFRCQCMDYJBLZ-QCAOPDAVSA-N 0 3 523.586 2.740 1 0 biogenic,in-vitro KFAFHN CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000089469835 562753600 /nfs/dbraw/zinc/75/36/00/562753600.db2.gz WXRGFPHDRFQODR-NZCWTCFWSA-N 0 3 539.681 2.852 1 0 KFAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000095538313 562754655 /nfs/dbraw/zinc/75/46/55/562754655.db2.gz PRBXNWSQINCCHE-YKKXUYLKSA-N 0 3 760.936 2.911 1 0 KFAFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095540441 562755723 /nfs/dbraw/zinc/75/57/23/562755723.db2.gz RSEZSSYPDGRGRG-WRYLXVNMSA-N 0 3 708.890 2.703 1 0 KFAFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095540442 562755713 /nfs/dbraw/zinc/75/57/13/562755713.db2.gz RSEZSSYPDGRGRG-VDNARDSYSA-N 0 3 708.890 2.703 1 0 KFAFHN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 ZINC000095542936 562756956 /nfs/dbraw/zinc/75/69/56/562756956.db2.gz 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KFAFHN Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1 ZINC000095563716 562764074 /nfs/dbraw/zinc/76/40/74/562764074.db2.gz FEIOPVQTLJUJBR-GOSISDBHSA-N 0 3 548.061 2.528 1 0 KFAFHN CC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN ZINC000095580483 562771827 /nfs/dbraw/zinc/77/18/27/562771827.db2.gz ZOCNINZHZQAUIH-RPWUZVMVSA-N 0 3 535.110 2.940 1 0 in-vitro KFAFHN NC1(C(=O)N[C@H](CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000095585889 562773771 /nfs/dbraw/zinc/77/37/71/562773771.db2.gz BAVQTLJQZAGNJY-JOCHJYFZSA-N 0 3 512.058 2.879 1 0 KFAFHN NC1(C(=O)N[C@@H](CCCN2CCOCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000095585890 562773748 /nfs/dbraw/zinc/77/37/48/562773748.db2.gz BAVQTLJQZAGNJY-QFIPXVFZSA-N 0 3 512.058 2.879 1 0 KFAFHN COc1ccc(-c2nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCN(C)C)n5)n4)ccc3[nH]2)cc1 ZINC000095588580 562774723 /nfs/dbraw/zinc/77/47/23/562774723.db2.gz QWWVBIQBLHFQHZ-UHFFFAOYSA-N 0 3 584.641 2.502 1 0 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