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(OCC[NH+]2CCCCC2)cc1)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1 ZINC000001488901 562920339 /nfs/dbraw/zinc/92/03/39/562920339.db2.gz YAQQHLLRQUFZIM-UHFFFAOYSA-N 1 2 485.536 4.967 1 0 JJAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@@H+]2CCC[C@H]2C1 ZINC000013441439 562963289 /nfs/dbraw/zinc/96/32/89/562963289.db2.gz DVALOPXWVWHIHY-SFHVURJKSA-N 1 2 492.066 4.957 1 0 JJAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@H+]2CCC[C@H]2C1 ZINC000013441439 562963291 /nfs/dbraw/zinc/96/32/91/562963291.db2.gz DVALOPXWVWHIHY-SFHVURJKSA-N 1 2 492.066 4.957 1 0 JJAFLO CCc1c(C(=O)NCCCn2cc[nH+]c2)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 ZINC000013602542 562978495 /nfs/dbraw/zinc/97/84/95/562978495.db2.gz OKXGEMMGHMUBFJ-UHFFFAOYSA-N 1 2 474.512 4.594 1 0 JJAFLO C[C@@H](O)c1c[nH+]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1 ZINC000013738585 562986476 /nfs/dbraw/zinc/98/64/76/562986476.db2.gz IZBZXMFQVPZEGF-BRXVMWLGSA-N 1 2 479.621 4.676 1 0 JJAFLO C[C@@H](O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH+]1 ZINC000013738585 562986478 /nfs/dbraw/zinc/98/64/78/562986478.db2.gz IZBZXMFQVPZEGF-BRXVMWLGSA-N 1 2 479.621 4.676 1 0 JJAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000014955700 563007509 /nfs/dbraw/zinc/00/75/09/563007509.db2.gz ALSSKNOZPWDAGO-SANMLTNESA-N 1 2 493.394 4.713 1 0 JJAFLO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959405 563008137 /nfs/dbraw/zinc/00/81/37/563008137.db2.gz OWZPGYIQPQJPLP-KCWPFWIISA-N 1 2 480.052 4.755 1 0 JJAFLO CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H]([NH+](Cc3ccccc3)Cc3ccccc3)[C@H]2SC1 ZINC000015934994 563011929 /nfs/dbraw/zinc/01/19/29/563011929.db2.gz YLAQJPVMDDNUAA-IXCJQBJRSA-N 1 2 484.621 4.990 3 0 JJAFLO O[C@H](CNc1ccccc1)C[NH+]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000019361037 563014884 /nfs/dbraw/zinc/01/48/84/563014884.db2.gz YIBOKAQCZWKXIM-MUUNZHRXSA-N 1 2 479.615 4.968 1 0 JJAFLO C[C@](O)(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360855 563020181 /nfs/dbraw/zinc/02/01/81/563020181.db2.gz AIFFHNCKAUEKKT-LJAQVGFWSA-N 1 2 480.599 4.986 1 0 JJAFLO O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025981456 563020973 /nfs/dbraw/zinc/02/09/73/563020973.db2.gz DUQYLOPGLOOVAP-HSZRJFAPSA-N 1 2 478.643 4.684 1 0 JJAFLO O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1 ZINC000025981456 563020974 /nfs/dbraw/zinc/02/09/74/563020974.db2.gz DUQYLOPGLOOVAP-HSZRJFAPSA-N 1 2 478.643 4.684 1 0 JJAFLO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670220 563033221 /nfs/dbraw/zinc/03/32/21/563033221.db2.gz ZUXJOYPLVRUXPM-RSXGOPAZSA-N 1 2 485.047 4.819 1 0 JJAFLO CC[N@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc(OC)c(OC)c1 ZINC000026987188 563038732 /nfs/dbraw/zinc/03/87/32/563038732.db2.gz MBXCICNJZAYLEN-UHFFFAOYSA-N 1 2 472.607 4.523 1 0 JJAFLO CC[N@@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc(OC)c(OC)c1 ZINC000026987188 563038733 /nfs/dbraw/zinc/03/87/33/563038733.db2.gz MBXCICNJZAYLEN-UHFFFAOYSA-N 1 2 472.607 4.523 1 0 JJAFLO CCOc1cccc2c(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028455418 563064028 /nfs/dbraw/zinc/06/40/28/563064028.db2.gz HPWOVHXZFXEIOB-VGSWGCGISA-N 1 2 499.658 4.683 1 0 JJAFLO CCCCO[C@@H]1Oc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028562967 563068897 /nfs/dbraw/zinc/06/88/97/563068897.db2.gz SAAVAMVWOQJINW-RCZVLFRGSA-N 1 2 483.952 4.633 1 0 JJAFLO CCCCO[C@H]1Oc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028562969 563068919 /nfs/dbraw/zinc/06/89/19/563068919.db2.gz SAAVAMVWOQJINW-RDGATRHJSA-N 1 2 483.952 4.633 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cccc(C(F)(F)F)c4)cc[nH]c3=O)[nH]c21 ZINC000028703539 563074993 /nfs/dbraw/zinc/07/49/93/563074993.db2.gz IOGLBSDFFVZJBQ-HXUWFJFHSA-N 1 2 494.477 4.577 1 0 JJAFLO O=c1n(Cc2[nH+]c3ccccc3n2CCCC(F)(F)F)c2cnccc2n1CC(F)(F)F ZINC000028821076 563080672 /nfs/dbraw/zinc/08/06/72/563080672.db2.gz GTOOKLHAVTVDAM-UHFFFAOYSA-N 1 2 457.378 4.501 1 0 JJAFLO O[C@H]1CCC[N@H+](CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205269 563098301 /nfs/dbraw/zinc/09/83/01/563098301.db2.gz DWXZBLWZRUENHM-IBGZPJMESA-N 1 2 460.607 4.756 1 0 JJAFLO O[C@H]1CCC[N@@H+](CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205269 563098302 /nfs/dbraw/zinc/09/83/02/563098302.db2.gz DWXZBLWZRUENHM-IBGZPJMESA-N 1 2 460.607 4.756 1 0 JJAFLO CCCCN(C)C(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029345227 563101286 /nfs/dbraw/zinc/10/12/86/563101286.db2.gz IPEQXMFAYZQNNA-AREMUKBSSA-N 1 2 465.594 4.566 1 0 JJAFLO CCCCN(C)C(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029345230 563101301 /nfs/dbraw/zinc/10/13/01/563101301.db2.gz IPEQXMFAYZQNNA-SANMLTNESA-N 1 2 465.594 4.566 1 0 JJAFLO O=C(Nc1cccc2ccccc21)N1CC[C@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000034036991 563111903 /nfs/dbraw/zinc/11/19/03/563111903.db2.gz LGMQADQEYUGYFM-LJQANCHMSA-N 1 2 463.545 4.935 1 0 JJAFLO Cc1cccc(C)c1-n1nnnc1[C@H](c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034643378 563114402 /nfs/dbraw/zinc/11/44/02/563114402.db2.gz SDKAAJQAPPFNAC-GYAQKSNVSA-N 1 2 470.646 4.761 3 0 JJAFLO Cc1ccc(S(=O)(=O)N(CCN(Cc2c[nH+]c[nH]2)c2ccccc2)Cc2ccccc2)cc1 ZINC000035049855 563118523 /nfs/dbraw/zinc/11/85/23/563118523.db2.gz UKKKJOVSZGYUPC-UHFFFAOYSA-N 1 2 460.603 4.616 1 0 JJAFLO Cc1ccc(S(=O)(=O)N(CCN(Cc2c[nH]c[nH+]2)c2ccccc2)Cc2ccccc2)cc1 ZINC000035049855 563118524 /nfs/dbraw/zinc/11/85/24/563118524.db2.gz UKKKJOVSZGYUPC-UHFFFAOYSA-N 1 2 460.603 4.616 1 0 JJAFLO COc1ccc2c(c1)c(C1=C(Cl)C[N@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000038348274 563133941 /nfs/dbraw/zinc/13/39/41/563133941.db2.gz JEZVWAQXXDFILV-UHFFFAOYSA-N 1 2 481.799 4.545 1 0 JJAFLO COc1ccc2c(c1)c(C1=C(Cl)C[N@@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000038348274 563133942 /nfs/dbraw/zinc/13/39/42/563133942.db2.gz JEZVWAQXXDFILV-UHFFFAOYSA-N 1 2 481.799 4.545 1 0 JJAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N[C@H]2CCCC[C@H]2O)c1 ZINC000040410876 563140707 /nfs/dbraw/zinc/14/07/07/563140707.db2.gz ORMKWTCPKNAMDO-VQTJNVASSA-N 1 2 456.587 4.835 1 0 JJAFLO COC(=O)c1c(Cl)cccc1-c1ccc(CNc2cc(C[NH+]3CCOCC3)ccn2)c(F)c1 ZINC000040564856 563145406 /nfs/dbraw/zinc/14/54/06/563145406.db2.gz OEIUSXHVBJFFMR-UHFFFAOYSA-N 1 2 469.944 4.772 1 0 JJAFLO O=C1c2ccccc2[C@]([NH2+]C[C@@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764439 563148360 /nfs/dbraw/zinc/14/83/60/563148360.db2.gz FIGZJHXOQFBGAP-PXJZQJOASA-N 1 2 450.538 4.573 1 0 JJAFLO Cn1c2ccccc2[nH+]c1N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C(C)(C)C)cc1 ZINC000040862644 563150454 /nfs/dbraw/zinc/15/04/54/563150454.db2.gz PQWFMLLNMPZMAX-UHFFFAOYSA-N 1 2 480.576 4.975 1 0 JJAFLO Nc1[nH+]ccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1Cl ZINC000040867088 563151274 /nfs/dbraw/zinc/15/12/74/563151274.db2.gz NSOFETGRKBREDS-UHFFFAOYSA-N 1 2 468.847 4.791 1 0 JJAFLO C[C@@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000040872642 563151526 /nfs/dbraw/zinc/15/15/26/563151526.db2.gz QUSYAENBUUNCFF-IERDGZPVSA-N 1 2 464.566 4.896 1 0 JJAFLO CN1CCC[N@H+](Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177020 /nfs/dbraw/zinc/17/70/20/563177020.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO CN1CCC[N@@H+](Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177022 /nfs/dbraw/zinc/17/70/22/563177022.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@@H+]1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177024 /nfs/dbraw/zinc/17/70/24/563177024.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@H+]1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177026 /nfs/dbraw/zinc/17/70/26/563177026.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3cc[nH+]c3)ccc2-c2n[nH]cc2[C@H]1C1CC1 ZINC000045315236 563187314 /nfs/dbraw/zinc/18/73/14/563187314.db2.gz JPVHYVFLHXZEDM-JOCHJYFZSA-N 1 2 485.491 4.941 1 0 JJAFLO FC(F)(F)c1cccc2c1[nH+]cc(C1N=NC(=S)N1Cc1ccccc1)c2N1CCOCC1 ZINC000045320221 563188029 /nfs/dbraw/zinc/18/80/29/563188029.db2.gz DJQGXQPILLHXFZ-UHFFFAOYSA-N 1 2 471.508 4.686 1 0 JJAFLO O=C(Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@H+](Cc1ccccc1)C3)C1CCCC1 ZINC000049088374 563201694 /nfs/dbraw/zinc/20/16/94/563201694.db2.gz LHBIEQDJQZBDIU-UHFFFAOYSA-N 1 2 458.610 4.635 1 0 JJAFLO O=C(Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@@H+](Cc1ccccc1)C3)C1CCCC1 ZINC000049088374 563201695 /nfs/dbraw/zinc/20/16/95/563201695.db2.gz LHBIEQDJQZBDIU-UHFFFAOYSA-N 1 2 458.610 4.635 1 0 JJAFLO CCC(C)(C)C(=O)Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000049089884 563202056 /nfs/dbraw/zinc/20/20/56/563202056.db2.gz QQXDCLSUQHUKKQ-UHFFFAOYSA-N 1 2 460.626 4.881 1 0 JJAFLO CCC(C)(C)C(=O)Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000049089884 563202057 /nfs/dbraw/zinc/20/20/57/563202057.db2.gz QQXDCLSUQHUKKQ-UHFFFAOYSA-N 1 2 460.626 4.881 1 0 JJAFLO Cc1ccc(CCC(=O)c2ccccc2OC[C@H](O)C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000052971818 563204911 /nfs/dbraw/zinc/20/49/11/563204911.db2.gz XZQUTKGLNDRNRU-AREMUKBSSA-N 1 2 472.629 4.681 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+]([C@H](C)C(=O)NC(N)=O)CC1 ZINC000058677996 563208686 /nfs/dbraw/zinc/20/86/86/563208686.db2.gz QJPUVHWJHIBPQG-OKZBNKHCSA-N 1 2 471.642 4.926 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+]([C@H](C)C(=O)NC(N)=O)CC1 ZINC000058677996 563208687 /nfs/dbraw/zinc/20/86/87/563208687.db2.gz QJPUVHWJHIBPQG-OKZBNKHCSA-N 1 2 471.642 4.926 1 0 JJAFLO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCCn3cc[nH+]c3)c1cc2-c1ccccc1Cl ZINC000038843595 581098180 /nfs/dbraw/zinc/09/81/80/581098180.db2.gz PHEFAXAJDWAROH-UHFFFAOYSA-N 1 2 470.916 4.991 1 0 JJAFLO C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(=O)c-4c(O)c3O)cc(CC(C)C)c2O)c1 ZINC000085569455 560069838 /nfs/dbraw/zinc/06/98/38/560069838.db2.gz CYJCDQIDJWOZGK-UHFFFAOYSA-N 1 2 475.541 4.791 1 0 biogenic,in-vitro JJAFLO C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(CC(C)C)c2O)c1 ZINC000085569455 560069840 /nfs/dbraw/zinc/06/98/40/560069840.db2.gz CYJCDQIDJWOZGK-UHFFFAOYSA-N 1 2 475.541 4.791 1 0 biogenic,in-vitro JJAFLO O=C(c1ccccc1F)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@H]1CCCO1 ZINC000011996388 562958355 /nfs/dbraw/zinc/95/83/55/562958355.db2.gz LCZOXWFJJSYAIQ-XMMPIXPASA-N 1 2 489.591 4.521 1 0 JJAFLO CNC(=O)C[N@H+](C)CC1=CC(C)(C)Oc2cc([C@@H](C)CCCc3ccc(F)cc3)cc(O)c21 ZINC000013455756 562965136 /nfs/dbraw/zinc/96/51/36/562965136.db2.gz NGVWZEZNJDHYTC-SFHVURJKSA-N 1 2 454.586 4.890 1 0 JJAFLO CNC(=O)C[N@@H+](C)CC1=CC(C)(C)Oc2cc([C@@H](C)CCCc3ccc(F)cc3)cc(O)c21 ZINC000013455756 562965137 /nfs/dbraw/zinc/96/51/37/562965137.db2.gz NGVWZEZNJDHYTC-SFHVURJKSA-N 1 2 454.586 4.890 1 0 JJAFLO [O-][n+]1ccc(C[C@@H](c2ccc(N3CCCC3)[nH+]c2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013487914 562968000 /nfs/dbraw/zinc/96/80/00/562968000.db2.gz WKELFFXNLPITJQ-LJQANCHMSA-N 1 2 477.458 4.893 1 0 JJAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2ncc(N3CC[NH+](C)CC3)cc2c1 ZINC000013645859 562980710 /nfs/dbraw/zinc/98/07/10/562980710.db2.gz GVCPIKGUADPSJE-UHFFFAOYSA-N 1 2 487.050 4.964 1 0 JJAFLO CCCCc1[nH+]c(-c2cnccc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742403 562987487 /nfs/dbraw/zinc/98/74/87/562987487.db2.gz LCMJVAYPAKYSOR-UHFFFAOYSA-N 1 2 493.571 4.970 1 0 JJAFLO CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)[nH]1)CC2 ZINC000013919295 563004758 /nfs/dbraw/zinc/00/47/58/563004758.db2.gz ODQZDIKXBXEYOO-RUZDIDTESA-N 1 2 491.680 4.509 1 0 JJAFLO C[C@](O)(CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927043 563017900 /nfs/dbraw/zinc/01/79/00/563017900.db2.gz OHPAOOGXAIKXAT-NDEPHWFRSA-N 1 2 466.572 4.596 1 0 JJAFLO COc1ccc2c(c1)CC[C@H](CN1CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022927634 563017925 /nfs/dbraw/zinc/01/79/25/563017925.db2.gz SZHPVHIWUUOQFZ-HHHXNRCGSA-N 1 2 484.640 4.864 1 0 JJAFLO CO[C@@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360837 563020029 /nfs/dbraw/zinc/02/00/29/563020029.db2.gz SPVLIWURVCWIKT-NDEPHWFRSA-N 1 2 480.599 4.946 1 0 JJAFLO O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025984514 563021076 /nfs/dbraw/zinc/02/10/76/563021076.db2.gz YKHPFCVXIGYTRM-RUZDIDTESA-N 1 2 490.604 4.761 1 0 JJAFLO O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1 ZINC000025984514 563021077 /nfs/dbraw/zinc/02/10/77/563021077.db2.gz YKHPFCVXIGYTRM-RUZDIDTESA-N 1 2 490.604 4.761 1 0 JJAFLO CN1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)[NH+]=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000026575650 563030426 /nfs/dbraw/zinc/03/04/26/563030426.db2.gz ZMGSRXYSIYUGTG-HSZRJFAPSA-N 1 2 469.994 4.819 1 0 JJAFLO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670212 563033234 /nfs/dbraw/zinc/03/32/34/563033234.db2.gz ZUXJOYPLVRUXPM-AHWVRZQESA-N 1 2 485.047 4.819 1 0 JJAFLO CNC(=O)/C=C(\c1ccccc1)c1ccc2[nH+]c(N)c(-c3ccc(F)cc3C(F)(F)F)n2c1 ZINC000027653374 563048914 /nfs/dbraw/zinc/04/89/14/563048914.db2.gz JDYMZBVODYQDIW-LDADJPATSA-N 1 2 454.427 4.919 1 0 JJAFLO COc1ccc2c(c1)COC(=O)N2C1CC[NH+](CC(=O)Nc2ccc3[nH]c4ccccc4c3c2)CC1 ZINC000028115920 563056599 /nfs/dbraw/zinc/05/65/99/563056599.db2.gz UDNJSJVVWIAJCO-UHFFFAOYSA-N 1 2 484.556 4.889 1 0 JJAFLO CNC(=O)c1ccccc1-c1ccc(CNc2[nH+]ccc(C)c2NC(=O)CC(F)(F)F)cc1 ZINC000028524769 563067295 /nfs/dbraw/zinc/06/72/95/563067295.db2.gz CBZLVCMFXUKNPK-UHFFFAOYSA-N 1 2 456.468 4.920 1 0 JJAFLO COc1cc2c(cc1CN1CC[NH+](C)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822289 563081032 /nfs/dbraw/zinc/08/10/32/563081032.db2.gz IDUMHDLKZNAXRE-UHFFFAOYSA-N 1 2 466.585 4.777 1 0 JJAFLO COc1cc2c(cc1CN1CC[NH+](C)CC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822289 563081034 /nfs/dbraw/zinc/08/10/34/563081034.db2.gz IDUMHDLKZNAXRE-UHFFFAOYSA-N 1 2 466.585 4.777 1 0 JJAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1 ZINC000029341437 563101046 /nfs/dbraw/zinc/10/10/46/563101046.db2.gz JUDHDJYBLZMRCV-MHZLTWQESA-N 1 2 472.541 4.913 1 0 JJAFLO Cc1cccc(C)c1NC(=O)C[NH+]1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029569528 563107667 /nfs/dbraw/zinc/10/76/67/563107667.db2.gz KARXXTJAEJFFRT-UHFFFAOYSA-N 1 2 468.605 4.611 1 0 JJAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581131 563113854 /nfs/dbraw/zinc/11/38/54/563113854.db2.gz SLOJLKRVUQPACK-FPOVZHCZSA-N 1 2 456.550 4.665 1 0 JJAFLO Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034643377 563114420 /nfs/dbraw/zinc/11/44/20/563114420.db2.gz SDKAAJQAPPFNAC-WQZBXLAZSA-N 1 2 470.646 4.761 3 0 JJAFLO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(Oc2cccc(O)c2F)C1 ZINC000034984677 563117792 /nfs/dbraw/zinc/11/77/92/563117792.db2.gz TYQDNAMKCKQGHS-UHFFFAOYSA-N 1 2 462.565 4.625 1 0 JJAFLO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000039353433 563136720 /nfs/dbraw/zinc/13/67/20/563136720.db2.gz HIVJOZPLMNUIIW-VWLOTQADSA-N 1 2 472.614 4.966 1 0 JJAFLO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000039353433 563136721 /nfs/dbraw/zinc/13/67/21/563136721.db2.gz HIVJOZPLMNUIIW-VWLOTQADSA-N 1 2 472.614 4.966 1 0 JJAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)[N@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000040422902 563142116 /nfs/dbraw/zinc/14/21/16/563142116.db2.gz BHSJTVPIBONPNY-CLJLJLNGSA-N 1 2 492.566 4.928 1 0 JJAFLO COc1cc2c(cc1OC)[C@@H](Cc1ccc(F)c(F)c1)[N@@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000040422902 563142118 /nfs/dbraw/zinc/14/21/18/563142118.db2.gz BHSJTVPIBONPNY-CLJLJLNGSA-N 1 2 492.566 4.928 1 0 JJAFLO COc1ccc(OCCC[N@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC ZINC000040424038 563142647 /nfs/dbraw/zinc/14/26/47/563142647.db2.gz XYAUEJZEYBWBSI-UHFFFAOYSA-N 1 2 484.543 4.570 1 0 JJAFLO COc1ccc(OCCC[N@@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC ZINC000040424038 563142648 /nfs/dbraw/zinc/14/26/48/563142648.db2.gz XYAUEJZEYBWBSI-UHFFFAOYSA-N 1 2 484.543 4.570 1 0 JJAFLO CC(C)(C)OC(=O)n1ccc2cc(CNC(=O)N3CC[NH+](Cc4ccc(F)cc4)CC3)ccc21 ZINC000040918317 563156254 /nfs/dbraw/zinc/15/62/54/563156254.db2.gz KWJZIRGHSFZOJH-UHFFFAOYSA-N 1 2 466.557 4.591 1 0 JJAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCC(F)(F)F)nc2N)cc1I ZINC000040972515 563161273 /nfs/dbraw/zinc/16/12/73/563161273.db2.gz WEHMBPFRZVWPRY-UHFFFAOYSA-N 1 2 482.244 4.562 1 0 JJAFLO CCN1CCC[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)N=C21 ZINC000058576083 563207704 /nfs/dbraw/zinc/20/77/04/563207704.db2.gz HAIWKIJCKCUAPY-SINAZASISA-N 1 2 473.552 4.725 1 0 JJAFLO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=O)Nc1ccccc1)CC(C)(C)O2 ZINC000020725637 195207370 /nfs/dbraw/zinc/20/73/70/195207370.db2.gz VLSBBKVPBWHISE-HSZRJFAPSA-N 1 2 453.583 4.554 3 0 JJAFLO O=C(c1ccccc1F)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@@H]1CCCO1 ZINC000011996387 562958287 /nfs/dbraw/zinc/95/82/87/562958287.db2.gz LCZOXWFJJSYAIQ-DEOSSOPVSA-N 1 2 489.591 4.521 1 0 JJAFLO CCOC(=O)N1CC[NH+](CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000013444717 562963985 /nfs/dbraw/zinc/96/39/85/562963985.db2.gz VMZMMCADYHQFBW-UHFFFAOYSA-N 1 2 452.595 4.758 1 0 JJAFLO CNC(=O)C[N@H+](C)CC1=CC(C)(C)Oc2cc([C@H](C)CCCc3ccc(F)cc3)cc(O)c21 ZINC000013455760 562965103 /nfs/dbraw/zinc/96/51/03/562965103.db2.gz NGVWZEZNJDHYTC-GOSISDBHSA-N 1 2 454.586 4.890 1 0 JJAFLO CNC(=O)C[N@@H+](C)CC1=CC(C)(C)Oc2cc([C@H](C)CCCc3ccc(F)cc3)cc(O)c21 ZINC000013455760 562965104 /nfs/dbraw/zinc/96/51/04/562965104.db2.gz NGVWZEZNJDHYTC-GOSISDBHSA-N 1 2 454.586 4.890 1 0 JJAFLO CNc1[nH]c2c([nH+]1)c(Br)c(Br)c(Br)c2Br ZINC000013585892 562976449 /nfs/dbraw/zinc/97/64/49/562976449.db2.gz WLJICFBKKABHEJ-UHFFFAOYSA-N 1 2 462.765 4.655 1 0 JJAFLO O=C(c1cccc(OCCc2ccc(Cl)cc2Cl)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000013643507 562980458 /nfs/dbraw/zinc/98/04/58/562980458.db2.gz LMURKYCYIKGIMR-UHFFFAOYSA-N 1 2 470.400 4.968 1 0 JJAFLO C=CC(=O)Nc1cc2c(cc1OCCCn1cc[nH+]c1)ncnc2Nc1cccc(Br)c1 ZINC000013806949 562995277 /nfs/dbraw/zinc/99/52/77/562995277.db2.gz HWQPAHSRLNVGKB-UHFFFAOYSA-N 1 2 493.365 4.926 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nnc[nH]1)[C@H]2c1ccccc1 ZINC000013818514 562996984 /nfs/dbraw/zinc/99/69/84/562996984.db2.gz CUFZTGAKJQIXIH-PUZWTLIVSA-N 1 2 488.510 4.992 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nnc[nH]1)[C@H]2c1ccccc1 ZINC000013818514 562996986 /nfs/dbraw/zinc/99/69/86/562996986.db2.gz CUFZTGAKJQIXIH-PUZWTLIVSA-N 1 2 488.510 4.992 1 0 JJAFLO COc1cccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3cccc(OC)c3o2)c1 ZINC000020730227 563016394 /nfs/dbraw/zinc/01/63/94/563016394.db2.gz SZCXPQJXNMCARW-IBGZPJMESA-N 1 2 467.566 4.767 3 0 JJAFLO C[C@@H](O)[C@H](c1ccccc1)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927047 563017844 /nfs/dbraw/zinc/01/78/44/563017844.db2.gz RFFDKCHSEPZTDT-JIPXPUAJSA-N 1 2 466.572 4.811 1 0 JJAFLO O=C(CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360890 563020211 /nfs/dbraw/zinc/02/02/11/563020211.db2.gz PLTVEFQGFXRXRM-UHFFFAOYSA-N 1 2 450.529 4.571 1 0 JJAFLO Cc1ccc([C@H]2C[C@H](N3CC[NH+](CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669083 563033218 /nfs/dbraw/zinc/03/32/18/563033218.db2.gz JRIOFYBJCTZIOW-VPUSJEBWSA-N 1 2 481.084 4.989 1 0 JJAFLO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@@H](C)c4ccccc4F)CC3)ncn2)s1 ZINC000028702007 563074558 /nfs/dbraw/zinc/07/45/58/563074558.db2.gz UXOPJAPVVDVYHD-INIZCTEOSA-N 1 2 492.580 4.859 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4cc(Cl)cc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703560 563074952 /nfs/dbraw/zinc/07/49/52/563074952.db2.gz OZKHBJNCGRDAAE-HXUWFJFHSA-N 1 2 495.370 4.865 1 0 JJAFLO COc1cc2c(cc1C[NH+]1CCC(O)CC1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028822294 563081019 /nfs/dbraw/zinc/08/10/19/563081019.db2.gz SWNMYCCESFIDML-UHFFFAOYSA-N 1 2 467.569 4.986 1 0 JJAFLO COc1cc2c(cc1C[NH+]1CCC(O)CC1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028822294 563081021 /nfs/dbraw/zinc/08/10/21/563081021.db2.gz SWNMYCCESFIDML-UHFFFAOYSA-N 1 2 467.569 4.986 1 0 JJAFLO COC(=O)c1ccc(Cn2cc[nH+]c2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000028822950 563081439 /nfs/dbraw/zinc/08/14/39/563081439.db2.gz QNBATKVAWDUJBE-UHFFFAOYSA-N 1 2 479.580 4.940 1 0 JJAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878842 563084568 /nfs/dbraw/zinc/08/45/68/563084568.db2.gz XBBMUPXDWVQMOZ-ZGXSERFNSA-N 1 2 466.420 4.608 1 0 JJAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C=CC(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878842 563084569 /nfs/dbraw/zinc/08/45/69/563084569.db2.gz XBBMUPXDWVQMOZ-ZGXSERFNSA-N 1 2 466.420 4.608 1 0 JJAFLO Nc1[nH+]cnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2 ZINC000029049132 563092804 /nfs/dbraw/zinc/09/28/04/563092804.db2.gz QONPPIZSNSSCSK-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO Nc1nc[nH+]c2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2 ZINC000029049132 563092805 /nfs/dbraw/zinc/09/28/05/563092805.db2.gz QONPPIZSNSSCSK-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581129 563113852 /nfs/dbraw/zinc/11/38/52/563113852.db2.gz SLOJLKRVUQPACK-PZJWPPBQSA-N 1 2 456.550 4.665 1 0 JJAFLO COc1ccc(-c2cc3ncn(-c4ccc5nc(C[NH+]6CCOCC6)ccc5c4)c(=O)c3s2)cc1 ZINC000038149743 563132202 /nfs/dbraw/zinc/13/22/02/563132202.db2.gz KYMLFJZPYAXAQW-UHFFFAOYSA-N 1 2 484.581 4.503 1 0 JJAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4OC(F)(F)F)c(C(N)=O)s3)c2cc1OC ZINC000040407319 563140272 /nfs/dbraw/zinc/14/02/72/563140272.db2.gz HHJNULHGUASGCC-UHFFFAOYSA-N 1 2 493.463 4.681 1 0 JJAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)[N@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000040422901 563142084 /nfs/dbraw/zinc/14/20/84/563142084.db2.gz BHSJTVPIBONPNY-FTJBHMTQSA-N 1 2 492.566 4.928 1 0 JJAFLO COc1cc2c(cc1OC)[C@H](Cc1ccc(F)c(F)c1)[N@@H+](CC(=O)N[C@@H]1CCc3ccccc31)CC2 ZINC000040422901 563142086 /nfs/dbraw/zinc/14/20/86/563142086.db2.gz BHSJTVPIBONPNY-FTJBHMTQSA-N 1 2 492.566 4.928 1 0 JJAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Oc5ccccc5)s4)n[nH]c2-3)CC1 ZINC000040764274 563148287 /nfs/dbraw/zinc/14/82/87/563148287.db2.gz KFTMVTIGPSUBNA-UHFFFAOYSA-N 1 2 499.640 4.745 1 0 JJAFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Oc5ccccc5)s4)n[nH]c2-3)CC1 ZINC000040764274 563148288 /nfs/dbraw/zinc/14/82/88/563148288.db2.gz KFTMVTIGPSUBNA-UHFFFAOYSA-N 1 2 499.640 4.745 1 0 JJAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CNC(=O)Oc3ccccc3)s2)CC1 ZINC000040764274 563148289 /nfs/dbraw/zinc/14/82/89/563148289.db2.gz KFTMVTIGPSUBNA-UHFFFAOYSA-N 1 2 499.640 4.745 1 0 JJAFLO C[C@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000040872640 563151496 /nfs/dbraw/zinc/15/14/96/563151496.db2.gz QUSYAENBUUNCFF-KKSFZXQISA-N 1 2 464.566 4.896 1 0 JJAFLO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CC[NH+](C)CC2)[C@@H]1c1ccc(Cl)cc1 ZINC000040918364 563156309 /nfs/dbraw/zinc/15/63/09/563156309.db2.gz OIODEYGULCNQIN-MSFWWKAZSA-N 1 2 488.459 4.707 1 0 JJAFLO O=C(NCC1CC[NH+](Cc2ccc(Br)nc2)CC1)c1cc(Cl)cc(Cl)c1 ZINC000040953259 563160184 /nfs/dbraw/zinc/16/01/84/563160184.db2.gz MAGNLAOYHNLIFZ-UHFFFAOYSA-N 1 2 457.199 4.793 1 0 JJAFLO C[N@H+](Cc1nc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)[nH]1)[C@H]1CCCc2cccnc21 ZINC000045253929 563182277 /nfs/dbraw/zinc/18/22/77/563182277.db2.gz KRQWAUZUMZKUFF-NRFANRHFSA-N 1 2 476.625 4.524 1 0 JJAFLO C[N@@H+](Cc1nc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)[nH]1)[C@H]1CCCc2cccnc21 ZINC000045253929 563182279 /nfs/dbraw/zinc/18/22/79/563182279.db2.gz KRQWAUZUMZKUFF-NRFANRHFSA-N 1 2 476.625 4.524 1 0 JJAFLO CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2C[NH+]2CCCC2)cc1 ZINC000045385552 563194398 /nfs/dbraw/zinc/19/43/98/563194398.db2.gz LZHSKPVMSXCTTB-UHFFFAOYSA-N 1 2 462.575 4.807 1 0 JJAFLO Cc1cccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C ZINC000053151239 563205085 /nfs/dbraw/zinc/20/50/85/563205085.db2.gz DXOBZGMBGHYACS-AREMUKBSSA-N 1 2 472.629 4.681 1 0 JJAFLO Cc1cccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C ZINC000053151238 563205111 /nfs/dbraw/zinc/20/51/11/563205111.db2.gz DXOBZGMBGHYACS-SANMLTNESA-N 1 2 472.629 4.681 1 0 JJAFLO Cc1ccc(-c2nn(CC[NH+]3CCN(c4ccccc4OC(C)C)CC3)c(=O)c3ccccc32)cc1 ZINC000053268200 563205492 /nfs/dbraw/zinc/20/54/92/563205492.db2.gz XXKFQBPBPVBDGL-UHFFFAOYSA-N 1 2 482.628 4.981 1 0 JJAFLO COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCC[N@H+](Cc3cn(C)nc3C)C4)cc(C)c2c1 ZINC000055089768 563205972 /nfs/dbraw/zinc/20/59/72/563205972.db2.gz SSVUGFHORQVVAF-UHFFFAOYSA-N 1 2 488.588 4.673 1 0 JJAFLO COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCC[N@@H+](Cc3cn(C)nc3C)C4)cc(C)c2c1 ZINC000055089768 563205973 /nfs/dbraw/zinc/20/59/73/563205973.db2.gz SSVUGFHORQVVAF-UHFFFAOYSA-N 1 2 488.588 4.673 1 0 JJAFLO C[C@H]([NH2+][C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000058565940 563207378 /nfs/dbraw/zinc/20/73/78/563207378.db2.gz PKWZGDXLAFMGMS-ZWTMZZJDSA-N 1 2 464.565 4.961 1 0 JJAFLO CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)[nH+]c(N[C@@H](C)C(C)(C)C)n2)c1 ZINC000062260339 581098355 /nfs/dbraw/zinc/09/83/55/581098355.db2.gz ZHYHFCBQJDBXHS-SFHVURJKSA-N 1 2 477.613 4.982 1 0 JJAFLO Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc43)CC2)[nH+]c2ccccc12 ZINC000003828640 194361869 /nfs/dbraw/zinc/36/18/69/194361869.db2.gz UULIGRNKXHCLQN-UHFFFAOYSA-N 1 2 475.618 4.562 1 0 in-vitro JJAFLO CCCCc1[nH+]cc2n1[C@H](c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC[C@@H]2N1C(=O)CCC1=O ZINC000001540005 562920747 /nfs/dbraw/zinc/92/07/47/562920747.db2.gz SVWHYHQINAQSOP-GOTSBHOMSA-N 1 2 495.587 4.646 1 0 JJAFLO Cc1[nH+]cc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013487985 562968051 /nfs/dbraw/zinc/96/80/51/562968051.db2.gz TXGXIIXMUWRANB-HHHXNRCGSA-N 1 2 462.557 4.754 1 0 JJAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccn2)CC1 ZINC000013739999 562986656 /nfs/dbraw/zinc/98/66/56/562986656.db2.gz AOVUBHRCFNGRBE-UHFFFAOYSA-N 1 2 472.633 4.857 1 0 JJAFLO O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1cc[nH+]c1 ZINC000013775811 562990694 /nfs/dbraw/zinc/99/06/94/562990694.db2.gz DUKGVFDRGOXABO-RTBURBONSA-N 1 2 457.766 4.957 1 0 JJAFLO COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2[NH+]=C1NCc1ccncc1 ZINC000013860477 563002209 /nfs/dbraw/zinc/00/22/09/563002209.db2.gz UANMLAPAUQRVHJ-QFIPXVFZSA-N 1 2 464.928 4.867 1 0 JJAFLO C/C(=C\c1ccccc1)CN1CC[NH+](C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1 ZINC000022933290 563018639 /nfs/dbraw/zinc/01/86/39/563018639.db2.gz RJLMZCSOGDTDNJ-HXSUMWGRSA-N 1 2 487.644 4.841 1 0 JJAFLO Oc1ccc(NC[C@H](O)C[NH+]2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941109 563019849 /nfs/dbraw/zinc/01/98/49/563019849.db2.gz LTNVVBFFQDNXMQ-NDEPHWFRSA-N 1 2 495.614 4.673 1 0 JJAFLO CN(C)C(=O)n1c2ccccc2c2c1C[N@@H+](CCCC[C@@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000026287020 563025616 /nfs/dbraw/zinc/02/56/16/563025616.db2.gz TUBRLHOQXLOEAU-GDLZYMKVSA-N 1 2 470.617 4.926 1 0 JJAFLO CN(C)C(=O)n1c2ccccc2c2c1C[N@H+](CCCC[C@@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000026287020 563025618 /nfs/dbraw/zinc/02/56/18/563025618.db2.gz TUBRLHOQXLOEAU-GDLZYMKVSA-N 1 2 470.617 4.926 1 0 JJAFLO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)[N@H+](C)C1 ZINC000026378132 563026366 /nfs/dbraw/zinc/02/63/66/563026366.db2.gz WCTRXQHBTJKYNM-IBGZPJMESA-N 1 2 458.386 4.546 1 0 JJAFLO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)[N@@H+](C)C1 ZINC000026378132 563026368 /nfs/dbraw/zinc/02/63/68/563026368.db2.gz WCTRXQHBTJKYNM-IBGZPJMESA-N 1 2 458.386 4.546 1 0 JJAFLO CCCCO[C@H]1Oc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028562973 563068921 /nfs/dbraw/zinc/06/89/21/563068921.db2.gz SAAVAMVWOQJINW-DHLKQENFSA-N 1 2 483.952 4.633 1 0 JJAFLO CC[C@@H](C)c1[nH+]cc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568114 563069966 /nfs/dbraw/zinc/06/99/66/563069966.db2.gz APJPJJBRRATHFI-GFCCVEGCSA-N 1 2 452.395 4.804 1 0 JJAFLO COc1ccc(Nc2c(C(N)=O)c[nH+]c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc32)cc1Cl ZINC000028960676 563088946 /nfs/dbraw/zinc/08/89/46/563088946.db2.gz RBOPECHLKYPSPB-UHFFFAOYSA-N 1 2 481.961 4.810 1 0 JJAFLO Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000034802755 563116210 /nfs/dbraw/zinc/11/62/10/563116210.db2.gz SAMCEVLBPWDZMX-UHFFFAOYSA-N 1 2 495.591 4.733 1 0 JJAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)nc3)c2cc1OC ZINC000035833600 563120650 /nfs/dbraw/zinc/12/06/50/563120650.db2.gz OFSUNBICLAXORV-UHFFFAOYSA-N 1 2 460.515 4.566 1 0 JJAFLO CC(C)C[C@@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382391 563128000 /nfs/dbraw/zinc/12/80/00/563128000.db2.gz WEZDGAMUNRCNNI-SFHVURJKSA-N 1 2 458.404 4.603 3 0 JJAFLO CC(C)C[C@@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382391 563128002 /nfs/dbraw/zinc/12/80/02/563128002.db2.gz WEZDGAMUNRCNNI-SFHVURJKSA-N 1 2 458.404 4.603 3 0 JJAFLO C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040640393 563147202 /nfs/dbraw/zinc/14/72/02/563147202.db2.gz WPIUGWPHZRJCKU-NVLVTIJYSA-N 1 2 485.672 4.863 1 0 JJAFLO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2Cl)Cc2cccs2)cc1OC ZINC000040937138 563158234 /nfs/dbraw/zinc/15/82/34/563158234.db2.gz FCWWAWVGMYGQKB-UHFFFAOYSA-N 1 2 475.010 4.616 1 0 JJAFLO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2Cl)Cc2cccs2)cc1OC ZINC000040937138 563158235 /nfs/dbraw/zinc/15/82/35/563158235.db2.gz FCWWAWVGMYGQKB-UHFFFAOYSA-N 1 2 475.010 4.616 1 0 JJAFLO COc1cc(C2=NO[C@]3(C2)CCCN([C@H](C)c2ccc(F)cc2)C3=O)ccc1-n1c[nH+]c(C)c1 ZINC000043207683 563168825 /nfs/dbraw/zinc/16/88/25/563168825.db2.gz YURKUJLYRADTIH-DWXRJYCRSA-N 1 2 462.525 4.575 1 0 JJAFLO COc1cc(/C=C2\N=C(N3CCCC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058581408 563207740 /nfs/dbraw/zinc/20/77/40/563207740.db2.gz LCFFBPYMODXLDG-CSMVZQPBSA-N 1 2 473.552 4.725 1 0 JJAFLO CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)[nH]1)CC2 ZINC000003942900 562930387 /nfs/dbraw/zinc/93/03/87/562930387.db2.gz ODQZDIKXBXEYOO-VWLOTQADSA-N 1 2 491.680 4.509 1 0 JJAFLO Cn1cnnc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587815 562977344 /nfs/dbraw/zinc/97/73/44/562977344.db2.gz VXSSQHPMYCZWRC-AREMUKBSSA-N 1 2 490.394 4.891 1 0 JJAFLO Cc1cccc(NC(=O)Nc2ccc(-c3c(C[NH+]4CCOCC4)sc4ncnc(N)c43)cc2)c1 ZINC000013673654 562982934 /nfs/dbraw/zinc/98/29/34/562982934.db2.gz TXHCSJVBIFJCLK-UHFFFAOYSA-N 1 2 474.590 4.725 1 0 JJAFLO O=S1(=O)c2cc(Cl)ccc2[C@@H](OCc2ccc(Cl)cc2Cl)[C@@H]1Cn1cc[nH+]c1 ZINC000013775813 562990769 /nfs/dbraw/zinc/99/07/69/562990769.db2.gz DUKGVFDRGOXABO-RBUKOAKNSA-N 1 2 457.766 4.957 1 0 JJAFLO COc1ccc(OC)c(Cc2cc3c(nc(N)[nH+]c3Nc3cccc(Br)c3)[nH]2)c1 ZINC000013859509 563001668 /nfs/dbraw/zinc/00/16/68/563001668.db2.gz SMXAGMTVWRGJRI-UHFFFAOYSA-N 1 2 454.328 4.654 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022441343 563016961 /nfs/dbraw/zinc/01/69/61/563016961.db2.gz SDFCYOFNWWEZEI-AZGAKELHSA-N 1 2 485.047 4.819 1 0 JJAFLO O[C@@H](CNc1ccccc1)C[NH+]1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022912122 563017377 /nfs/dbraw/zinc/01/73/77/563017377.db2.gz YIBOKAQCZWKXIM-NDEPHWFRSA-N 1 2 479.615 4.968 1 0 JJAFLO CO[C@H](Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360840 563020267 /nfs/dbraw/zinc/02/02/67/563020267.db2.gz SPVLIWURVCWIKT-MUUNZHRXSA-N 1 2 480.599 4.946 1 0 JJAFLO O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025982909 563020945 /nfs/dbraw/zinc/02/09/45/563020945.db2.gz GMWYRWYOPACUFK-VWLOTQADSA-N 1 2 472.614 4.622 1 0 JJAFLO O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1 ZINC000025982909 563020947 /nfs/dbraw/zinc/02/09/47/563020947.db2.gz GMWYRWYOPACUFK-VWLOTQADSA-N 1 2 472.614 4.622 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@@H](CN3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291771 563025799 /nfs/dbraw/zinc/02/57/99/563025799.db2.gz SPAPWHPOWVWEMJ-JYFHCDHNSA-N 1 2 486.019 4.724 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@@H](C[NH+]3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291771 563025801 /nfs/dbraw/zinc/02/58/01/563025801.db2.gz SPAPWHPOWVWEMJ-JYFHCDHNSA-N 1 2 486.019 4.724 1 0 JJAFLO Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[NH+]3CCOCC3)cc2)c1 ZINC000026665163 563032896 /nfs/dbraw/zinc/03/28/96/563032896.db2.gz YHGHMFOYFUPMEB-IZZNHLLZSA-N 1 2 465.571 4.776 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671148 563033310 /nfs/dbraw/zinc/03/33/10/563033310.db2.gz CVLNVCXWAROBFP-AHWVRZQESA-N 1 2 467.057 4.680 1 0 JJAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027736646 563050856 /nfs/dbraw/zinc/05/08/56/563050856.db2.gz LSHVKOSGRMQGAL-SPGGGKMGSA-N 1 2 450.322 4.681 1 0 JJAFLO COc1ccc([C@H](O)C[NH2+][C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028131994 563057319 /nfs/dbraw/zinc/05/73/19/563057319.db2.gz HKMINAQPDPJDOG-DGPALRBDSA-N 1 2 464.565 4.876 1 0 JJAFLO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+]([C@H](C)c4ccccc4F)CC3)ncn2)s1 ZINC000028702005 563074544 /nfs/dbraw/zinc/07/45/44/563074544.db2.gz UXOPJAPVVDVYHD-MRXNPFEDSA-N 1 2 492.580 4.859 1 0 JJAFLO Nc1[nH+]cnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2 ZINC000029049267 563092791 /nfs/dbraw/zinc/09/27/91/563092791.db2.gz BYQDPWAYLMNNKF-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO Nc1nc[nH+]c2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2 ZINC000029049267 563092792 /nfs/dbraw/zinc/09/27/92/563092792.db2.gz BYQDPWAYLMNNKF-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO CO[C@@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCn1cc[nH+]c1 ZINC000029484102 563105496 /nfs/dbraw/zinc/10/54/96/563105496.db2.gz LWRFTIKWYSWCIP-CIMCOABOSA-N 1 2 481.641 4.869 1 0 JJAFLO CO[C@H]1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(C)(C)C)cc2)CC[C@@]1(C)CCn1cc[nH+]c1 ZINC000029484106 563105508 /nfs/dbraw/zinc/10/55/08/563105508.db2.gz LWRFTIKWYSWCIP-DJESZUOASA-N 1 2 481.641 4.869 1 0 JJAFLO CC(C)CCn1c(Cn2c3ccccc3n(Cc3ccc(C(=O)N(C)C)cc3)c2=O)[nH+]c2ccccc21 ZINC000038142856 563131432 /nfs/dbraw/zinc/13/14/32/563131432.db2.gz UWMHIBFKRCWQTO-UHFFFAOYSA-N 1 2 495.627 4.997 1 0 JJAFLO O=C1c2ccccc2[C@]([NH2+]C[C@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764166 563148117 /nfs/dbraw/zinc/14/81/17/563148117.db2.gz YUVZTNZEPHNTQT-YTMVLYRLSA-N 1 2 450.538 4.573 1 0 JJAFLO O=C1c2ccccc2[C@@]([NH2+]C[C@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764167 563148120 /nfs/dbraw/zinc/14/81/20/563148120.db2.gz YUVZTNZEPHNTQT-LMSSTIIKSA-N 1 2 450.538 4.573 1 0 JJAFLO O=C1c2ccccc2[C@@]([NH2+]C[C@@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764440 563148363 /nfs/dbraw/zinc/14/83/63/563148363.db2.gz FIGZJHXOQFBGAP-XRKRLSELSA-N 1 2 450.538 4.573 1 0 JJAFLO C[C@@H](Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000040872638 563151531 /nfs/dbraw/zinc/15/15/31/563151531.db2.gz QUSYAENBUUNCFF-IIBYNOLFSA-N 1 2 464.566 4.896 1 0 JJAFLO C[N@H+](Cc1nc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)[nH]1)[C@@H]1CCCc2cccnc21 ZINC000045253927 563182289 /nfs/dbraw/zinc/18/22/89/563182289.db2.gz KRQWAUZUMZKUFF-OAQYLSRUSA-N 1 2 476.625 4.524 1 0 JJAFLO C[N@@H+](Cc1nc2c(cccc2N2CCN(C(=O)OC(C)(C)C)CC2)[nH]1)[C@@H]1CCCc2cccnc21 ZINC000045253927 563182290 /nfs/dbraw/zinc/18/22/90/563182290.db2.gz KRQWAUZUMZKUFF-OAQYLSRUSA-N 1 2 476.625 4.524 1 0 JJAFLO O=C(c1ccc2ccccc2c1)N1CCC[C@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000045261609 563183347 /nfs/dbraw/zinc/18/33/47/563183347.db2.gz JSQBFFDQKUJAHX-HXUWFJFHSA-N 1 2 462.557 4.933 1 0 JJAFLO Cc1nc2ccccc2nc1C[N@@H+]1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 ZINC000055042579 563205934 /nfs/dbraw/zinc/20/59/34/563205934.db2.gz GGYDWUZQZIPLKI-NDEPHWFRSA-N 1 2 455.558 4.619 1 0 JJAFLO Cc1nc2ccccc2nc1C[N@H+]1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 ZINC000055042579 563205935 /nfs/dbraw/zinc/20/59/35/563205935.db2.gz GGYDWUZQZIPLKI-NDEPHWFRSA-N 1 2 455.558 4.619 1 0 JJAFLO COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000059103022 563208821 /nfs/dbraw/zinc/20/88/21/563208821.db2.gz AUFZYEFNFPUIKM-DBWMJRBXSA-N 1 2 466.467 4.689 1 0 JJAFLO Cc1c(C(=O)Nc2c(F)cccc2F)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911859 562926109 /nfs/dbraw/zinc/92/61/09/562926109.db2.gz LJPOQUDPSZPKEB-UHFFFAOYSA-N 1 2 480.544 4.560 1 0 JJAFLO CC(C)C[C@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH+]c[nH]2)cc1-c1cccc2ccccc21)C(=O)[O-] ZINC000004806251 562933754 /nfs/dbraw/zinc/93/37/54/562933754.db2.gz LQNDTMZXYCNVNE-SANMLTNESA-N 1 2 470.573 4.749 1 0 JJAFLO Cn1cnnc1[C@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C ZINC000013587816 562977358 /nfs/dbraw/zinc/97/73/58/562977358.db2.gz VXSSQHPMYCZWRC-SANMLTNESA-N 1 2 490.394 4.891 1 0 JJAFLO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1 ZINC000013608834 562979166 /nfs/dbraw/zinc/97/91/66/562979166.db2.gz HMFMXNMQUZMGQI-OWOJBTEDSA-N 1 2 482.415 4.559 1 0 JJAFLO CSc1ccc([C@@H]2[NH+]=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 ZINC000013741983 562987090 /nfs/dbraw/zinc/98/70/90/562987090.db2.gz DFJHHZAILUSFCZ-DEOSSOPVSA-N 1 2 481.643 4.888 1 0 JJAFLO CCCCc1[nH+]c(-c2cncc(C(=O)OC)c2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742402 562987452 /nfs/dbraw/zinc/98/74/52/562987452.db2.gz HTVVKQCYUANDBC-UHFFFAOYSA-N 1 2 493.571 4.970 1 0 JJAFLO O=C1CCCCCN1Cc1cc(C[NH+]2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817428 562996791 /nfs/dbraw/zinc/99/67/91/562996791.db2.gz ZJEHREFWDSGYHV-UHFFFAOYSA-N 1 2 460.578 4.692 1 0 JJAFLO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959409 563008141 /nfs/dbraw/zinc/00/81/41/563008141.db2.gz OWZPGYIQPQJPLP-YIXXDRMTSA-N 1 2 480.052 4.755 1 0 JJAFLO C[C@H](O)[C@@H](c1ccccc1)N1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927051 563017863 /nfs/dbraw/zinc/01/78/63/563017863.db2.gz RFFDKCHSEPZTDT-IDISGSTGSA-N 1 2 466.572 4.811 1 0 JJAFLO O=C(N[C@H](Cc1ccccc1)C[NH+]1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022939471 563019539 /nfs/dbraw/zinc/01/95/39/563019539.db2.gz FPCGZBYCAHIMKC-JFOAYEOESA-N 1 2 471.689 4.748 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940772 563019633 /nfs/dbraw/zinc/01/96/33/563019633.db2.gz SDFCYOFNWWEZEI-RSXGOPAZSA-N 1 2 485.047 4.819 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940807 563019715 /nfs/dbraw/zinc/01/97/15/563019715.db2.gz CVLNVCXWAROBFP-AZGAKELHSA-N 1 2 467.057 4.680 1 0 JJAFLO Cc1ccc([C@@H]2C[C@@H](N3CC[NH+](CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000022940818 563019721 /nfs/dbraw/zinc/01/97/21/563019721.db2.gz JRIOFYBJCTZIOW-AHKZPQOWSA-N 1 2 481.084 4.989 1 0 JJAFLO O=C(Cc1ccccc1)CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360864 563020176 /nfs/dbraw/zinc/02/01/76/563020176.db2.gz JJFAOKMTNYBVNH-UHFFFAOYSA-N 1 2 464.556 4.500 1 0 JJAFLO Cc1ccc([C@@H]2C[C@H](N3CC[NH+](CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669073 563033224 /nfs/dbraw/zinc/03/32/24/563033224.db2.gz JRIOFYBJCTZIOW-BDYUSTAISA-N 1 2 481.084 4.989 1 0 JJAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+]([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674961 563033560 /nfs/dbraw/zinc/03/35/60/563033560.db2.gz QJPUVHWJHIBPQG-KSZLIROESA-N 1 2 471.642 4.926 1 0 JJAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+]([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674961 563033561 /nfs/dbraw/zinc/03/35/61/563033561.db2.gz QJPUVHWJHIBPQG-KSZLIROESA-N 1 2 471.642 4.926 1 0 JJAFLO C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028128843 563057108 /nfs/dbraw/zinc/05/71/08/563057108.db2.gz BZFNUUDZCGKAST-PPHZAIPVSA-N 1 2 459.546 4.618 1 0 JJAFLO Cc1cccc(N2CC[NH+](C[C@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C ZINC000028636604 563071843 /nfs/dbraw/zinc/07/18/43/563071843.db2.gz ASNAPVUCVQMNNL-MHZLTWQESA-N 1 2 472.629 4.681 1 0 JJAFLO O=C(Nc1cccc2ccccc21)N1CC[C@@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000034036992 563111916 /nfs/dbraw/zinc/11/19/16/563111916.db2.gz LGMQADQEYUGYFM-IBGZPJMESA-N 1 2 463.545 4.935 1 0 JJAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000034631824 563114120 /nfs/dbraw/zinc/11/41/20/563114120.db2.gz YYOPPUAMJVYCGY-OKILXGFUSA-N 1 2 480.055 4.859 1 0 JJAFLO C[C@@H](Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035850622 563120754 /nfs/dbraw/zinc/12/07/54/563120754.db2.gz VHPWHKHEMDSMHE-CYBMUJFWSA-N 1 2 481.355 4.655 1 0 JJAFLO CC(C)C[C@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382402 563128024 /nfs/dbraw/zinc/12/80/24/563128024.db2.gz JJUXJNRRCIQXNK-HSZRJFAPSA-N 1 2 491.039 4.830 3 0 JJAFLO CN1CC[NH+](CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1 ZINC000040393340 563138362 /nfs/dbraw/zinc/13/83/62/563138362.db2.gz WIDBVENAQSOJEN-UHFFFAOYSA-N 1 2 497.434 4.868 1 0 JJAFLO CN(c1nc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2[nH]1)C1CC[NH+](C)CC1 ZINC000040428810 563143137 /nfs/dbraw/zinc/14/31/37/563143137.db2.gz SVPGKIAPCUEBCL-UHFFFAOYSA-N 1 2 459.516 4.683 1 0 JJAFLO CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CC[NH+](C)CC1 ZINC000040428810 563143138 /nfs/dbraw/zinc/14/31/38/563143138.db2.gz SVPGKIAPCUEBCL-UHFFFAOYSA-N 1 2 459.516 4.683 1 0 JJAFLO COc1cccc(NC(=O)c2ccc(C)c(Nc3[nH+]c4ccccc4n3-c3cc(N)ncn3)c2)c1 ZINC000049089371 563201893 /nfs/dbraw/zinc/20/18/93/563201893.db2.gz DXZISSBXMPGCOF-UHFFFAOYSA-N 1 2 465.517 4.711 1 0 JJAFLO Cc1ccc(CCC(=O)c2ccccc2OC[C@@H](O)C[NH+]2CCN(c3ccccc3C)CC2)cc1 ZINC000052971823 563204934 /nfs/dbraw/zinc/20/49/34/563204934.db2.gz XZQUTKGLNDRNRU-SANMLTNESA-N 1 2 472.629 4.681 1 0 JJAFLO Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 ZINC000053151255 563205072 /nfs/dbraw/zinc/20/50/72/563205072.db2.gz JEEAPPYCETWERX-SANMLTNESA-N 1 2 472.629 4.681 1 0 JJAFLO CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)[nH+]c(N[C@H](C)C(C)(C)C)n2)c1 ZINC000058564015 563207410 /nfs/dbraw/zinc/20/74/10/563207410.db2.gz ZHYHFCBQJDBXHS-GOSISDBHSA-N 1 2 477.613 4.982 1 0 JJAFLO O=C(C[NH+]1CCN(c2nnc(Cc3ccccc3)c3ccccc32)CC1)Nc1ccc(F)c(Cl)c1 ZINC000058602784 563208371 /nfs/dbraw/zinc/20/83/71/563208371.db2.gz YZLDPQIQVYSHTH-UHFFFAOYSA-N 1 2 489.982 4.774 1 0 JJAFLO COc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)cc1Cl ZINC000002911686 562926064 /nfs/dbraw/zinc/92/60/64/562926064.db2.gz AUXWHDQNKCKZSR-UHFFFAOYSA-N 1 2 495.008 4.636 3 0 JJAFLO Cc1c(C(=O)Nc2ccc(C)cc2C)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911803 562926102 /nfs/dbraw/zinc/92/61/02/562926102.db2.gz PUHHQBAOTQXQHF-UHFFFAOYSA-N 1 2 472.618 4.899 3 0 JJAFLO CN(C)C(=O)n1c2ccccc2c2c1C[N@@H+](CCCC[C@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473734 562966403 /nfs/dbraw/zinc/96/64/03/562966403.db2.gz TUBRLHOQXLOEAU-LJAQVGFWSA-N 1 2 470.617 4.926 1 0 JJAFLO CN(C)C(=O)n1c2ccccc2c2c1C[N@H+](CCCC[C@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473734 562966404 /nfs/dbraw/zinc/96/64/04/562966404.db2.gz TUBRLHOQXLOEAU-LJAQVGFWSA-N 1 2 470.617 4.926 1 0 JJAFLO FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(COc2ccccc2)CC1 ZINC000013557079 562973833 /nfs/dbraw/zinc/97/38/33/562973833.db2.gz PQKNFAWAMLXULV-UHFFFAOYSA-N 1 2 451.521 4.717 1 0 JJAFLO CCCCc1[nH+]c(-c2cccnc2C(=O)OC)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013742401 562987396 /nfs/dbraw/zinc/98/73/96/562987396.db2.gz YDPSIXKUJXPCQH-UHFFFAOYSA-N 1 2 493.571 4.970 1 0 JJAFLO Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(I)c(C)[nH+]1 ZINC000013826876 562998665 /nfs/dbraw/zinc/99/86/65/562998665.db2.gz GJZOSMHVDZVSHB-UHFFFAOYSA-N 1 2 483.313 4.729 1 0 JJAFLO CCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000016456661 563013070 /nfs/dbraw/zinc/01/30/70/563013070.db2.gz PBJRPJGFVJLBTA-BJBDNRMUSA-N 1 2 480.612 4.744 1 0 JJAFLO O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(C[NH+]3CCN(CCO)CC3)ccc21 ZINC000022445444 563017071 /nfs/dbraw/zinc/01/70/71/563017071.db2.gz JPGQURIKAYHUIV-UHFFFAOYSA-N 1 2 497.083 4.543 1 0 JJAFLO O=C(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927398 563017878 /nfs/dbraw/zinc/01/78/78/563017878.db2.gz OSLVNNRVAWCDKE-UHFFFAOYSA-N 1 2 464.556 4.961 1 0 JJAFLO O=C(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927398 563017880 /nfs/dbraw/zinc/01/78/80/563017880.db2.gz OSLVNNRVAWCDKE-UHFFFAOYSA-N 1 2 464.556 4.961 1 0 JJAFLO CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C[NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)[nH]2)c1 ZINC000026181321 563023848 /nfs/dbraw/zinc/02/38/48/563023848.db2.gz FLZJOYZGXHWAFR-UHFFFAOYSA-N 1 2 489.037 4.621 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@H](CN3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291758 563025776 /nfs/dbraw/zinc/02/57/76/563025776.db2.gz SPAPWHPOWVWEMJ-BVAGGSTKSA-N 1 2 486.019 4.724 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@H](C[NH+]3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291758 563025778 /nfs/dbraw/zinc/02/57/78/563025778.db2.gz SPAPWHPOWVWEMJ-BVAGGSTKSA-N 1 2 486.019 4.724 1 0 JJAFLO O=S(=O)(c1ccc(COc2ccc(F)cc2)cc1)N(Cc1c[nH+]c[nH]1)CC1CCCCC1 ZINC000026664127 563032928 /nfs/dbraw/zinc/03/29/28/563032928.db2.gz ICUDBNUGOSDNNB-UHFFFAOYSA-N 1 2 457.571 4.899 1 0 JJAFLO O=S(=O)(c1ccc(COc2ccc(F)cc2)cc1)N(Cc1c[nH]c[nH+]1)CC1CCCCC1 ZINC000026664127 563032929 /nfs/dbraw/zinc/03/29/29/563032929.db2.gz ICUDBNUGOSDNNB-UHFFFAOYSA-N 1 2 457.571 4.899 1 0 JJAFLO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000026670216 563033240 /nfs/dbraw/zinc/03/32/40/563033240.db2.gz ZUXJOYPLVRUXPM-AOYPEHQESA-N 1 2 485.047 4.819 1 0 JJAFLO C[C@H]([C@@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028128849 563057091 /nfs/dbraw/zinc/05/70/91/563057091.db2.gz BZFNUUDZCGKAST-WINIVTDRSA-N 1 2 459.546 4.618 1 0 JJAFLO COc1ccc([C@H](O)C[NH2+][C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028132005 563057427 /nfs/dbraw/zinc/05/74/27/563057427.db2.gz HKMINAQPDPJDOG-PQHLKRTFSA-N 1 2 464.565 4.876 1 0 JJAFLO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc2ncc(N3CC[NH2+]CC3)cc2c1 ZINC000028466976 563065069 /nfs/dbraw/zinc/06/50/69/563065069.db2.gz YGVLYPXEEWEHTR-UHFFFAOYSA-N 1 2 473.023 4.622 1 0 JJAFLO Cc1cccc(N2CC[NH+](C[C@@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C ZINC000028636601 563071858 /nfs/dbraw/zinc/07/18/58/563071858.db2.gz ASNAPVUCVQMNNL-HHHXNRCGSA-N 1 2 472.629 4.681 1 0 JJAFLO COc1ccc2c(c1)OCC(c1ccc(F)cc1)=C2c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000028763048 563078414 /nfs/dbraw/zinc/07/84/14/563078414.db2.gz ZSPUPKVIYXURMI-UHFFFAOYSA-N 1 2 461.533 4.897 1 0 JJAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581132 563113838 /nfs/dbraw/zinc/11/38/38/563113838.db2.gz SLOJLKRVUQPACK-CTNGQTDRSA-N 1 2 456.550 4.665 1 0 JJAFLO CC(C)Cc1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1CCC(C)(C)C2 ZINC000038210855 563133193 /nfs/dbraw/zinc/13/31/93/563133193.db2.gz YJPWCVBJBWSWSU-UHFFFAOYSA-N 1 2 453.656 4.697 1 0 JJAFLO COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(c5[nH]cc[nH+]5)CC4)cc2)CC3)cc1 ZINC000038577915 563135147 /nfs/dbraw/zinc/13/51/47/563135147.db2.gz UOQDNQKPHRFEMD-UHFFFAOYSA-N 1 2 493.489 4.906 1 0 JJAFLO CCC(=O)C(CCCCCCOc1ccc(OC(=O)CCC[NH+]2CCOCC2)cc1)=C(O)CC ZINC000039214252 563136458 /nfs/dbraw/zinc/13/64/58/563136458.db2.gz NQOKSDZTBGIYTP-UHFFFAOYSA-N 1 2 475.626 4.608 1 0 JJAFLO O=S(=O)(Nc1ccc2c(c1)C(CC[NH+]1CCCCC1)=CC2)c1c(Cl)nc2sccn21 ZINC000040403552 563139708 /nfs/dbraw/zinc/13/97/08/563139708.db2.gz JBTZGFWQBCOTJY-UHFFFAOYSA-N 1 2 463.028 4.666 1 0 JJAFLO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCn3cc[nH+]c3)c1cc2-c1ccccc1Cl ZINC000040422838 563142092 /nfs/dbraw/zinc/14/20/92/563142092.db2.gz AYQQJJCXYWRTDC-UHFFFAOYSA-N 1 2 456.889 4.601 1 0 JJAFLO O=C1c2ccccc2[C@@]([NH2+]C[C@@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764169 563148109 /nfs/dbraw/zinc/14/81/09/563148109.db2.gz YUVZTNZEPHNTQT-XRKRLSELSA-N 1 2 450.538 4.573 1 0 JJAFLO C=CC(=O)Nc1cc2c(cc1OCCCn1cc[nH+]c1)ncnc2Cc1cccc(Br)c1 ZINC000040898076 563154277 /nfs/dbraw/zinc/15/42/77/563154277.db2.gz HBEBFUHARBSUQR-UHFFFAOYSA-N 1 2 492.377 4.773 1 0 JJAFLO Cc1coc2c1[C@H](Nc1c(C(N)=O)c[nH+]c3ccc(S(=O)(=O)c4ccccc4)cc31)CCC2 ZINC000045254185 563182312 /nfs/dbraw/zinc/18/23/12/563182312.db2.gz WAKRKTFHBVTZPF-OAQYLSRUSA-N 1 2 461.543 4.557 1 0 JJAFLO Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCC[NH+]1CCOCC1 ZINC000045261211 563183264 /nfs/dbraw/zinc/18/32/64/563183264.db2.gz CERBCWPHTRCSMG-UHFFFAOYSA-N 1 2 490.391 4.749 1 0 JJAFLO O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Br)cnc1NCCCn1cc[nH+]c1 ZINC000045302719 563186684 /nfs/dbraw/zinc/18/66/84/563186684.db2.gz VGPIHFKESCPUPH-UHFFFAOYSA-N 1 2 468.277 4.814 1 0 JJAFLO CCCCNC(=O)c1ccc2c(c1)[NH+]=C(c1cccc(OCC)c1)N(CCCN1CCCC1=O)C2 ZINC000045318381 563187737 /nfs/dbraw/zinc/18/77/37/563187737.db2.gz GUPPULUIOVHBTK-UHFFFAOYSA-N 1 2 476.621 4.522 1 0 JJAFLO CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336321 563190224 /nfs/dbraw/zinc/19/02/24/563190224.db2.gz VLWZTOVYYVRDMN-BOSLPAGOSA-N 1 2 456.586 4.645 1 0 JJAFLO CCCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336321 563190225 /nfs/dbraw/zinc/19/02/25/563190225.db2.gz VLWZTOVYYVRDMN-BOSLPAGOSA-N 1 2 456.586 4.645 1 0 JJAFLO O=C(/C=C\C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338429 563190819 /nfs/dbraw/zinc/19/08/19/563190819.db2.gz MWTCDIBEAOXSJD-KRQKXCKJSA-N 1 2 466.025 4.579 1 0 JJAFLO Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1 ZINC000053151254 563205081 /nfs/dbraw/zinc/20/50/81/563205081.db2.gz JEEAPPYCETWERX-AREMUKBSSA-N 1 2 472.629 4.681 1 0 JJAFLO C[C@@H]1C[N@@H+]([C@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000058539357 563207084 /nfs/dbraw/zinc/20/70/84/563207084.db2.gz LZCZUKPEJQUQJF-QFQXNSOFSA-N 1 2 463.647 4.864 1 0 JJAFLO C[C@@H]1C[N@H+]([C@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000058539357 563207085 /nfs/dbraw/zinc/20/70/85/563207085.db2.gz LZCZUKPEJQUQJF-QFQXNSOFSA-N 1 2 463.647 4.864 1 0 JJAFLO C/C=C(\C)C(=O)O[C@@]1(C)CCC[C@@H](c2ccc(N)[nH+]c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594678 560064325 /nfs/dbraw/zinc/06/43/25/560064325.db2.gz NSLGRCVBXGEWIB-UKKKGYNPSA-N 1 2 460.530 4.680 1 0 biogenic,in-vitro JJAFLO Cc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@@H]4O)CC1)C(=O)OC2 ZINC000013612821 562979681 /nfs/dbraw/zinc/97/96/81/562979681.db2.gz YWOVJKPYCWLZKZ-NDEPHWFRSA-N 1 2 483.568 4.617 1 0 JJAFLO CC(=O)OCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2[nH+]1 ZINC000013671994 562982721 /nfs/dbraw/zinc/98/27/21/562982721.db2.gz DTUSYZOXNYGOKX-UHFFFAOYSA-N 1 2 476.360 4.867 1 0 JJAFLO CCCCc1ccc(C(=O)N(CC[NH+]2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739998 562986677 /nfs/dbraw/zinc/98/66/77/562986677.db2.gz RCTPGWLTKOXHLZ-UHFFFAOYSA-N 1 2 472.633 4.902 1 0 JJAFLO CCOCCn1cc(C(=O)C[NH+]2CCC(n3c(C)nc4cnccc43)CC2)c2c1cccc2Cl ZINC000013776705 562990995 /nfs/dbraw/zinc/99/09/95/562990995.db2.gz DMQDLJIUWGIRMN-UHFFFAOYSA-N 1 2 480.012 4.904 1 0 JJAFLO Nc1[nH+]c(Nc2ccccc2NS(=O)(=O)c2ccccc2)ccc1C(=O)c1c(F)cccc1F ZINC000014945641 563006652 /nfs/dbraw/zinc/00/66/52/563006652.db2.gz ZVPVPYCGZWPGFO-UHFFFAOYSA-N 1 2 480.496 4.717 1 0 JJAFLO COc1ccc2c(c1)CC[C@@H](CN1CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC1)C2=O ZINC000022927639 563017916 /nfs/dbraw/zinc/01/79/16/563017916.db2.gz SZHPVHIWUUOQFZ-MHZLTWQESA-N 1 2 484.640 4.864 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@H](CN3CC[NH+]([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291761 563025809 /nfs/dbraw/zinc/02/58/09/563025809.db2.gz SPAPWHPOWVWEMJ-ZEQKJWHPSA-N 1 2 486.019 4.724 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@H](C[NH+]3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291761 563025810 /nfs/dbraw/zinc/02/58/10/563025810.db2.gz SPAPWHPOWVWEMJ-ZEQKJWHPSA-N 1 2 486.019 4.724 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@@H](CN3CC[NH+]([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291766 563025826 /nfs/dbraw/zinc/02/58/26/563025826.db2.gz SPAPWHPOWVWEMJ-OZXSUGGESA-N 1 2 486.019 4.724 1 0 JJAFLO O=C1Nc2ccccc2C2=N[C@@H](C[NH+]3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)CN21 ZINC000026291766 563025828 /nfs/dbraw/zinc/02/58/28/563025828.db2.gz SPAPWHPOWVWEMJ-OZXSUGGESA-N 1 2 486.019 4.724 1 0 JJAFLO CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@@H]2N1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660069 563032677 /nfs/dbraw/zinc/03/26/77/563032677.db2.gz AYQDRJYOATYGDZ-BDYUSTAISA-N 1 2 496.696 4.888 1 0 JJAFLO CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@@H]2N1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660075 563032755 /nfs/dbraw/zinc/03/27/55/563032755.db2.gz AYQDRJYOATYGDZ-VPUSJEBWSA-N 1 2 496.696 4.888 1 0 JJAFLO COc1ccc([C@@H](O)C[NH2+][C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028132000 563057307 /nfs/dbraw/zinc/05/73/07/563057307.db2.gz HKMINAQPDPJDOG-MFMCTBQISA-N 1 2 464.565 4.876 1 0 JJAFLO CCOc1ccccc1N1CC[NH+](CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1 ZINC000034801014 563115490 /nfs/dbraw/zinc/11/54/90/563115490.db2.gz IPAWHZUWZPRRKX-UHFFFAOYSA-N 1 2 468.601 4.593 1 0 JJAFLO CC(=O)Nc1ccc(C[N@@H+]2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079545 563118883 /nfs/dbraw/zinc/11/88/83/563118883.db2.gz VBSOAHFDXHYGPY-HSZRJFAPSA-N 1 2 459.384 4.696 1 0 JJAFLO CC(=O)Nc1ccc(C[N@H+]2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079545 563118884 /nfs/dbraw/zinc/11/88/84/563118884.db2.gz VBSOAHFDXHYGPY-HSZRJFAPSA-N 1 2 459.384 4.696 1 0 JJAFLO CC(C)C[C@@H]1Nc2[nH+]cnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000036382403 563128033 /nfs/dbraw/zinc/12/80/33/563128033.db2.gz JJUXJNRRCIQXNK-QHCPKHFHSA-N 1 2 491.039 4.830 3 0 JJAFLO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000039353432 563136723 /nfs/dbraw/zinc/13/67/23/563136723.db2.gz HIVJOZPLMNUIIW-RUZDIDTESA-N 1 2 472.614 4.966 1 0 JJAFLO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000039353432 563136724 /nfs/dbraw/zinc/13/67/24/563136724.db2.gz HIVJOZPLMNUIIW-RUZDIDTESA-N 1 2 472.614 4.966 1 0 JJAFLO C[C@H]([NH2+][C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000040575815 563146398 /nfs/dbraw/zinc/14/63/98/563146398.db2.gz PKWZGDXLAFMGMS-WPEDWUATSA-N 1 2 464.565 4.961 1 0 JJAFLO Nc1cc[nH+]cc1[C@@H](O)C[NH2+]CCc1ccc(-c2ccc(C(=O)[O-])c(OC3CCCCC3)c2)cc1 ZINC000040894122 563153623 /nfs/dbraw/zinc/15/36/23/563153623.db2.gz BNYJUFJWBMUKOE-SANMLTNESA-N 1 2 475.589 4.606 1 0 JJAFLO COc1cc(NC(=O)/C=C/C[NH+]2CCOCC2)cc2c(Nc3cccc(Br)c3)ccnc12 ZINC000040915005 563155380 /nfs/dbraw/zinc/15/53/80/563155380.db2.gz IGFGOGKMSDOPMO-ZZXKWVIFSA-N 1 2 497.393 4.576 1 0 JJAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)Nc2ccccc2)cc1OC ZINC000040950098 563159290 /nfs/dbraw/zinc/15/92/90/563159290.db2.gz RLFWDBHTXGQMCU-QHCPKHFHSA-N 1 2 476.573 4.502 1 0 JJAFLO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)Nc2ccccc2)cc1OC ZINC000040950098 563159291 /nfs/dbraw/zinc/15/92/91/563159291.db2.gz RLFWDBHTXGQMCU-QHCPKHFHSA-N 1 2 476.573 4.502 1 0 JJAFLO Cc1cc(Cc2ccc(S(=O)(=O)c3cc4c(cc3O)CC[N@@H+](C)CC4)cc2)ccc1Cl ZINC000045201431 563178181 /nfs/dbraw/zinc/17/81/81/563178181.db2.gz WPDWUGOFJWXRKB-UHFFFAOYSA-N 1 2 456.007 4.808 1 0 JJAFLO Cc1cc(Cc2ccc(S(=O)(=O)c3cc4c(cc3O)CC[N@H+](C)CC4)cc2)ccc1Cl ZINC000045201431 563178182 /nfs/dbraw/zinc/17/81/82/563178182.db2.gz WPDWUGOFJWXRKB-UHFFFAOYSA-N 1 2 456.007 4.808 1 0 JJAFLO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3cc[nH+]c3)ccc2-c2n[nH]cc2[C@@H]1C1CC1 ZINC000045315232 563187351 /nfs/dbraw/zinc/18/73/51/563187351.db2.gz JPVHYVFLHXZEDM-QFIPXVFZSA-N 1 2 485.491 4.941 1 0 JJAFLO Cc1ccc(CNC(=O)/C=C\C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045337525 563190550 /nfs/dbraw/zinc/19/05/50/563190550.db2.gz TUZOZYZKPGNIPH-SYQCEIMASA-N 1 2 488.031 4.755 1 0 JJAFLO COc1ccc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000058506593 563206714 /nfs/dbraw/zinc/20/67/14/563206714.db2.gz GHVRAPBHFZUHHM-UHFFFAOYSA-N 1 2 490.600 4.678 1 0 JJAFLO O=C(C[NH2+]CCc1nc(C(=O)OCc2ccccc2)cc2c3ccccc3[nH]c21)OCc1ccccc1 ZINC000058591324 563208153 /nfs/dbraw/zinc/20/81/53/563208153.db2.gz CYCLNHWSMCWJEH-UHFFFAOYSA-N 1 2 493.563 4.949 1 0 JJAFLO COc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC ZINC000049066783 581097361 /nfs/dbraw/zinc/09/73/61/581097361.db2.gz CSIZOJIMVWNMST-UHFFFAOYSA-N 1 2 489.547 4.961 1 0 JJAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC ZINC000003939513 562930233 /nfs/dbraw/zinc/93/02/33/562930233.db2.gz TUIAPCRJMAZDMG-UHFFFAOYSA-N 1 2 488.363 4.545 1 0 JJAFLO [O-][n+]1ccc(C[C@H](c2ccc(N3CCCC3)[nH+]c2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 ZINC000013487915 562967991 /nfs/dbraw/zinc/96/79/91/562967991.db2.gz WKELFFXNLPITJQ-IBGZPJMESA-N 1 2 477.458 4.893 1 0 JJAFLO CN(C(=O)/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 ZINC000013650009 562981109 /nfs/dbraw/zinc/98/11/09/562981109.db2.gz WRFJTZDWKVGLGG-LICLKQGHSA-N 1 2 478.618 4.550 1 0 JJAFLO C[C@H](O)c1c[nH+]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1 ZINC000013738586 562986492 /nfs/dbraw/zinc/98/64/92/562986492.db2.gz IZBZXMFQVPZEGF-UUMRBEHKSA-N 1 2 479.621 4.676 1 0 JJAFLO C[C@H](O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH+]1 ZINC000013738586 562986495 /nfs/dbraw/zinc/98/64/95/562986495.db2.gz IZBZXMFQVPZEGF-UUMRBEHKSA-N 1 2 479.621 4.676 1 0 JJAFLO CSc1ccc([C@H]2[NH+]=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1 ZINC000013741982 562987136 /nfs/dbraw/zinc/98/71/36/562987136.db2.gz DFJHHZAILUSFCZ-XMMPIXPASA-N 1 2 481.643 4.888 1 0 JJAFLO S=C(NCCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1)NCCCn1cc[nH+]c1 ZINC000013782011 562992329 /nfs/dbraw/zinc/99/23/29/562992329.db2.gz LKDFKUICAVMRIZ-UHFFFAOYSA-N 1 2 491.492 4.926 1 0 JJAFLO O=C(c1ccccc1SCCO)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803085 562994652 /nfs/dbraw/zinc/99/46/52/562994652.db2.gz SGSOBAJLELZXJT-UHFFFAOYSA-N 1 2 484.625 4.824 1 0 JJAFLO O=C(c1ccccc1SCCO)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(-c3ccccc3)cc2C1 ZINC000013803085 562994653 /nfs/dbraw/zinc/99/46/53/562994653.db2.gz SGSOBAJLELZXJT-UHFFFAOYSA-N 1 2 484.625 4.824 1 0 JJAFLO O=C(C1CCCCC1)N(CC[NH+]1CCN(c2ccccc2OCCCF)CC1)c1ccccn1 ZINC000013804937 562995061 /nfs/dbraw/zinc/99/50/61/562995061.db2.gz YLLPFNFBGCFMEN-UHFFFAOYSA-N 1 2 468.617 4.556 1 0 JJAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1 ZINC000014955737 563007526 /nfs/dbraw/zinc/00/75/26/563007526.db2.gz VIPSZHALINMHRX-VWLOTQADSA-N 1 2 479.367 4.654 1 0 JJAFLO C[C@H](NC(=O)Nc1ccc(-c2c(N)nc(N)[nH+]c2COCc2ccccc2)cc1)c1ccccc1 ZINC000014970758 563009664 /nfs/dbraw/zinc/00/96/64/563009664.db2.gz VZPNUPDYOSDSLB-SFHVURJKSA-N 1 2 468.561 4.908 1 0 JJAFLO COc1cccc(NC(=O)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3cccc(OC)c3o2)c1 ZINC000020730231 563016427 /nfs/dbraw/zinc/01/64/27/563016427.db2.gz SZCXPQJXNMCARW-LJQANCHMSA-N 1 2 467.566 4.767 3 0 JJAFLO Oc1ccc(NC[C@@H](O)C[NH+]2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022941112 563019855 /nfs/dbraw/zinc/01/98/55/563019855.db2.gz LTNVVBFFQDNXMQ-MUUNZHRXSA-N 1 2 495.614 4.673 1 0 JJAFLO CN1Cc2ccccc2[C@H](c2ccc(Cl)cc2)[NH+]=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000026575651 563030407 /nfs/dbraw/zinc/03/04/07/563030407.db2.gz ZMGSRXYSIYUGTG-QHCPKHFHSA-N 1 2 469.994 4.819 1 0 JJAFLO CCOC(=O)CNC1=[NH+]c2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 ZINC000026638687 563031493 /nfs/dbraw/zinc/03/14/93/563031493.db2.gz JQGWCDWGKAHXKJ-RUZDIDTESA-N 1 2 468.532 4.952 1 0 JJAFLO CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N(Cc3c[nH+]c[nH]3)CC3CCCCC3)cc2)c1 ZINC000026652952 563032288 /nfs/dbraw/zinc/03/22/88/563032288.db2.gz DWHDXQKWOUZBBQ-UHFFFAOYSA-N 1 2 466.607 4.806 1 0 JJAFLO CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]c[nH+]3)CC3CCCCC3)cc2)c1 ZINC000026652952 563032289 /nfs/dbraw/zinc/03/22/89/563032289.db2.gz DWHDXQKWOUZBBQ-UHFFFAOYSA-N 1 2 466.607 4.806 1 0 JJAFLO CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@H]2N1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660081 563032752 /nfs/dbraw/zinc/03/27/52/563032752.db2.gz AYQDRJYOATYGDZ-XNMGPUDCSA-N 1 2 496.696 4.888 1 0 JJAFLO CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674975 563033567 /nfs/dbraw/zinc/03/35/67/563033567.db2.gz QJNIPJCUBGLBFL-MSOLQXFVSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674975 563033568 /nfs/dbraw/zinc/03/35/68/563033568.db2.gz QJNIPJCUBGLBFL-MSOLQXFVSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+]([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674967 563033578 /nfs/dbraw/zinc/03/35/78/563033578.db2.gz QJPUVHWJHIBPQG-BZSNNMDCSA-N 1 2 471.642 4.926 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+]([C@@H](C)C(=O)NC(N)=O)CC1 ZINC000026674967 563033579 /nfs/dbraw/zinc/03/35/79/563033579.db2.gz QJPUVHWJHIBPQG-BZSNNMDCSA-N 1 2 471.642 4.926 1 0 JJAFLO O=C(c1cccc2ncccc21)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028002919 563054432 /nfs/dbraw/zinc/05/44/32/563054432.db2.gz KARZUSOVJOGROL-MHZLTWQESA-N 1 2 468.988 4.929 1 0 JJAFLO Nc1[nH+]cnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2 ZINC000029049263 563092810 /nfs/dbraw/zinc/09/28/10/563092810.db2.gz HMRCNHLZGISKIM-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO Nc1nc[nH+]c2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)cc1)CCN2 ZINC000029049263 563092811 /nfs/dbraw/zinc/09/28/11/563092811.db2.gz HMRCNHLZGISKIM-UHFFFAOYSA-N 1 2 459.407 4.797 1 0 JJAFLO COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)nc(NC3CCCCC3)[nH+]2)cc1 ZINC000031909619 563109139 /nfs/dbraw/zinc/10/91/39/563109139.db2.gz WOTJIYBLYJDISE-UHFFFAOYSA-N 1 2 478.597 4.866 1 0 JJAFLO COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000031909619 563109140 /nfs/dbraw/zinc/10/91/40/563109140.db2.gz WOTJIYBLYJDISE-UHFFFAOYSA-N 1 2 478.597 4.866 1 0 JJAFLO COc1ccc(CNc2nc(NC3CCCCC3)nc(NCc3ccc(OC)c(OC)c3)[nH+]2)cc1 ZINC000031909619 563109141 /nfs/dbraw/zinc/10/91/41/563109141.db2.gz WOTJIYBLYJDISE-UHFFFAOYSA-N 1 2 478.597 4.866 1 0 JJAFLO CCc1nc(C)c(C[NH+]2CCN(c3c[nH]cc4nc(-c5ccc(C(C)(C)C)cc5)nc3-4)CC2)[nH]1 ZINC000035862406 563120841 /nfs/dbraw/zinc/12/08/41/563120841.db2.gz YUZYLRYHIULMSV-UHFFFAOYSA-N 1 2 457.626 4.839 1 0 JJAFLO CCc1[nH]c(CN2CCN(c3c[nH]cc4nc(-c5ccc(C(C)(C)C)cc5)nc3-4)CC2)c(C)[nH+]1 ZINC000035862406 563120843 /nfs/dbraw/zinc/12/08/43/563120843.db2.gz YUZYLRYHIULMSV-UHFFFAOYSA-N 1 2 457.626 4.839 1 0 JJAFLO COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCc5ccccc5C4)c32)cc1 ZINC000036382407 563128063 /nfs/dbraw/zinc/12/80/63/563128063.db2.gz DOUAPOMHINZVRW-SANMLTNESA-N 1 2 491.595 4.618 3 0 JJAFLO CC1(CCn2c3ccccc3[nH+]c2Cn2c3ccccc3n(Cc3ccc(O)cc3)c2=O)N=N1 ZINC000038142818 563131422 /nfs/dbraw/zinc/13/14/22/563131422.db2.gz RZSJWHPMSSHBNJ-UHFFFAOYSA-N 1 2 452.518 4.527 1 0 JJAFLO Nc1nc(NC[C@@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc43)C2)[nH+]c2ccccc12 ZINC000038155737 563132707 /nfs/dbraw/zinc/13/27/07/563132707.db2.gz QJUVXCBSHSNNFD-MOPGFXCFSA-N 1 2 475.618 4.562 1 0 JJAFLO Cc1cccc(C(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)c1 ZINC000040566946 563145824 /nfs/dbraw/zinc/14/58/24/563145824.db2.gz MXHFOURFFDVPRM-UHFFFAOYSA-N 1 2 497.668 4.695 1 0 JJAFLO Cc1cccc(C(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(C[NH+]5CCN(C)CC5)ccc3-4)s2)c1 ZINC000040566946 563145825 /nfs/dbraw/zinc/14/58/25/563145825.db2.gz MXHFOURFFDVPRM-UHFFFAOYSA-N 1 2 497.668 4.695 1 0 JJAFLO Cc1cccc(C(=O)NCc2ccc(-c3[nH]nc4c3Cc3cc(CN5CC[NH+](C)CC5)ccc3-4)s2)c1 ZINC000040566946 563145826 /nfs/dbraw/zinc/14/58/26/563145826.db2.gz MXHFOURFFDVPRM-UHFFFAOYSA-N 1 2 497.668 4.695 1 0 JJAFLO CN1CCC[N@H+](Cc2cccc(-c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179611 /nfs/dbraw/zinc/17/96/11/563179611.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO CN1CCC[N@@H+](Cc2cccc(-c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179612 /nfs/dbraw/zinc/17/96/12/563179612.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@@H+]1CCCN(Cc2cccc(-c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179614 /nfs/dbraw/zinc/17/96/14/563179614.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@H+]1CCCN(Cc2cccc(-c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179616 /nfs/dbraw/zinc/17/96/16/563179616.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO FC(F)(F)c1cccc2c1[nH+]cc(C1N=NC(=S)N1c1ccccc1)c2N1CCOCC1 ZINC000045258201 563182861 /nfs/dbraw/zinc/18/28/61/563182861.db2.gz YPZLDCFHUXJUJX-UHFFFAOYSA-N 1 2 457.481 4.627 1 0 JJAFLO O=C([C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1 ZINC000045336335 563190255 /nfs/dbraw/zinc/19/02/55/563190255.db2.gz SXPSGJZAAXWYKS-CVXIRMMQSA-N 1 2 468.597 4.741 1 0 JJAFLO O=C([C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2)N1CCCCC1 ZINC000045336335 563190256 /nfs/dbraw/zinc/19/02/56/563190256.db2.gz SXPSGJZAAXWYKS-CVXIRMMQSA-N 1 2 468.597 4.741 1 0 JJAFLO O=C(CCC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338297 563190807 /nfs/dbraw/zinc/19/08/07/563190807.db2.gz HVXIJVXIKLTHRE-MHZLTWQESA-N 1 2 468.041 4.803 1 0 JJAFLO Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc1[nH+]c2ccccc2n1-c1cc(N)ncn1 ZINC000049049292 563199678 /nfs/dbraw/zinc/19/96/78/563199678.db2.gz LOWUDHVVHHIQKL-UHFFFAOYSA-N 1 2 470.924 4.750 1 0 JJAFLO Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[NH+]3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21 ZINC000049053064 563200215 /nfs/dbraw/zinc/20/02/15/563200215.db2.gz AXQBEPVIJABGNW-LJAQVGFWSA-N 1 2 487.552 4.636 1 0 JJAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc[nH+]1 ZINC000049070712 563201243 /nfs/dbraw/zinc/20/12/43/563201243.db2.gz PZBQPPNINQYXCI-HNNXBMFYSA-N 1 2 497.481 4.785 1 0 JJAFLO Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21 ZINC000049125541 563202951 /nfs/dbraw/zinc/20/29/51/563202951.db2.gz AXQBEPVIJABGNW-GDLZYMKVSA-N 1 2 487.552 4.636 1 0 JJAFLO CCCCC[C@@H](C[C@@H](CCc1cc(OC)c(O)cc1-c1cc[nH+]c(N)c1)OC(C)=O)OC(C)=O ZINC000085629504 291541475 /nfs/dbraw/zinc/54/14/75/291541475.db2.gz IIROGEBUUQCKAN-FCHUYYIVSA-N 1 2 472.582 4.811 1 0 biogenic,in-vitro JJAFLO COc1ccc(Cn2c[nH+]c3c2CCN(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C ZINC000013446943 562964339 /nfs/dbraw/zinc/96/43/39/562964339.db2.gz IJKOACNLHDEAHY-UHFFFAOYSA-N 1 2 451.570 4.965 1 0 JJAFLO COc1ccc(/C=C/C(=O)N2CC[NH+](CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013473036 562966102 /nfs/dbraw/zinc/96/61/02/562966102.db2.gz ZFNSJMUDZCPHCI-SYZQJQIISA-N 1 2 492.566 4.937 1 0 JJAFLO Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc([NH+]4CCC(CCCO)CC4)cc3)ncc12 ZINC000013641490 562980194 /nfs/dbraw/zinc/98/01/94/562980194.db2.gz GTRFRQNGOFKNHP-UHFFFAOYSA-N 1 2 461.610 4.948 1 0 JJAFLO O=c1[nH]c(SCCC[NH+]2CCN(c3ccccc3Cl)CC2)nc2sc3c(c21)CCCC3 ZINC000013761020 562989736 /nfs/dbraw/zinc/98/97/36/562989736.db2.gz ZZEBFAYVGZLMBE-UHFFFAOYSA-N 1 2 475.083 4.821 1 0 JJAFLO C[C@@H](NC(=O)Nc1ccc(-c2c(N)nc(N)[nH+]c2COCc2ccccc2)cc1)c1ccccc1 ZINC000014970755 563009597 /nfs/dbraw/zinc/00/95/97/563009597.db2.gz VZPNUPDYOSDSLB-GOSISDBHSA-N 1 2 468.561 4.908 1 0 JJAFLO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 ZINC000020599554 563016335 /nfs/dbraw/zinc/01/63/35/563016335.db2.gz ODSCDQNPGKQODT-OAHLLOKOSA-N 1 2 450.004 4.509 3 0 JJAFLO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 ZINC000020599554 563016336 /nfs/dbraw/zinc/01/63/36/563016336.db2.gz ODSCDQNPGKQODT-OAHLLOKOSA-N 1 2 450.004 4.509 3 0 JJAFLO O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025984172 563020996 /nfs/dbraw/zinc/02/09/96/563020996.db2.gz KVWMHJWVMWYMFJ-MHZLTWQESA-N 1 2 486.641 4.763 1 0 JJAFLO O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1 ZINC000025984172 563020997 /nfs/dbraw/zinc/02/09/97/563020997.db2.gz KVWMHJWVMWYMFJ-MHZLTWQESA-N 1 2 486.641 4.763 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647647 563031886 /nfs/dbraw/zinc/03/18/86/563031886.db2.gz CUFZTGAKJQIXIH-DQMJNTIXSA-N 1 2 488.510 4.992 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647647 563031887 /nfs/dbraw/zinc/03/18/87/563031887.db2.gz CUFZTGAKJQIXIH-DQMJNTIXSA-N 1 2 488.510 4.992 1 0 JJAFLO CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674970 563033573 /nfs/dbraw/zinc/03/35/73/563033573.db2.gz QJNIPJCUBGLBFL-QZTJIDSGSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674970 563033574 /nfs/dbraw/zinc/03/35/74/563033574.db2.gz QJNIPJCUBGLBFL-QZTJIDSGSA-N 1 2 471.642 4.798 1 0 JJAFLO CC[C@@H](C)c1[nH+]cc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568112 563069941 /nfs/dbraw/zinc/06/99/41/563069941.db2.gz TVPIGTRFTZDWSD-BZYZDCJZSA-N 1 2 450.379 4.884 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@@H](O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703564 563074989 /nfs/dbraw/zinc/07/49/89/563074989.db2.gz VGXIUZGPRFKVIU-HXUWFJFHSA-N 1 2 495.370 4.865 1 0 JJAFLO CC[C@@H]1CCC[C@H](C2(Cc3nc(C[NH+]4CCCC4)no3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000029038663 563090776 /nfs/dbraw/zinc/09/07/76/563090776.db2.gz RLRBZKLERUDUCY-TZIWHRDSSA-N 1 2 493.073 4.664 1 0 JJAFLO CCCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029336235 563100734 /nfs/dbraw/zinc/10/07/34/563100734.db2.gz AVQSMWMURPBZDM-VWLOTQADSA-N 1 2 452.551 4.651 1 0 JJAFLO CC(=O)Nc1ccc(C[N@@H+]2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079547 563118861 /nfs/dbraw/zinc/11/88/61/563118861.db2.gz VBSOAHFDXHYGPY-QHCPKHFHSA-N 1 2 459.384 4.696 1 0 JJAFLO CC(=O)Nc1ccc(C[N@H+]2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000035079547 563118862 /nfs/dbraw/zinc/11/88/62/563118862.db2.gz VBSOAHFDXHYGPY-QHCPKHFHSA-N 1 2 459.384 4.696 1 0 JJAFLO COCCNc1[nH]c2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2[nH+]1 ZINC000040567848 563146093 /nfs/dbraw/zinc/14/60/93/563146093.db2.gz LZWYOBQGPUJFQP-UHFFFAOYSA-N 1 2 451.939 4.702 1 0 JJAFLO COCCNc1[nH]c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH+]1 ZINC000040567848 563146094 /nfs/dbraw/zinc/14/60/94/563146094.db2.gz LZWYOBQGPUJFQP-UHFFFAOYSA-N 1 2 451.939 4.702 1 0 JJAFLO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N(C(=O)CN2CC[NH+](C)CC2)[C@H]1c1ccc(Cl)cc1 ZINC000040918362 563156333 /nfs/dbraw/zinc/15/63/33/563156333.db2.gz OIODEYGULCNQIN-HVXQOBHKSA-N 1 2 488.459 4.707 1 0 JJAFLO COc1ccc2[nH+]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1 ZINC000045168092 563173556 /nfs/dbraw/zinc/17/35/56/563173556.db2.gz KKTVOZJSFSHRRD-UHFFFAOYSA-N 1 2 477.609 4.740 1 0 JJAFLO Cc1coc2c1[C@@H](Nc1c(C(N)=O)c[nH+]c3ccc(S(=O)(=O)c4ccccc4)cc31)CCC2 ZINC000045254187 563182323 /nfs/dbraw/zinc/18/23/23/563182323.db2.gz WAKRKTFHBVTZPF-NRFANRHFSA-N 1 2 461.543 4.557 1 0 JJAFLO O=C(/C=C\C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338427 563190788 /nfs/dbraw/zinc/19/07/88/563190788.db2.gz MWTCDIBEAOXSJD-VJHGBBPISA-N 1 2 466.025 4.579 1 0 JJAFLO O=C(CCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000045338299 563190826 /nfs/dbraw/zinc/19/08/26/563190826.db2.gz HVXIJVXIKLTHRE-HHHXNRCGSA-N 1 2 468.041 4.803 1 0 JJAFLO Cc1ccc(NC(=O)C[NH+]2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)c(C)c1 ZINC000058603826 563208416 /nfs/dbraw/zinc/20/84/16/563208416.db2.gz VVMCHTKUHYXNNY-UHFFFAOYSA-N 1 2 465.601 4.598 1 0 JJAFLO CN(C(=O)C[NH+]1CCN(c2cc(-c3cccc4oc5ccccc5c43)ncn2)CC1)c1ccccc1 ZINC000061897171 563209840 /nfs/dbraw/zinc/20/98/40/563209840.db2.gz PMXXZJRHUAUWQK-UHFFFAOYSA-N 1 2 477.568 4.828 3 0 JJAFLO CCCCC[C@@H](OC(C)=O)C1([C@H](CCc2ccc(O)c(OC)c2)OC(=O)C[NH2+]C)CCCC1 ZINC000085596867 291541484 /nfs/dbraw/zinc/54/14/84/291541484.db2.gz OTVSZUGSJRMJKZ-RPWUZVMVSA-N 1 2 463.615 4.537 1 0 biogenic,in-vitro JJAFLO Cn1cccc1C(=O)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238133 562932929 /nfs/dbraw/zinc/93/29/29/562932929.db2.gz HDNYWUOXTNUXMK-UHFFFAOYSA-N 1 2 459.434 4.801 1 0 JJAFLO C[NH+]1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)CC1 ZINC000008536373 562939548 /nfs/dbraw/zinc/93/95/48/562939548.db2.gz IXEJTYMWNGQTPQ-UHFFFAOYSA-N 1 2 476.577 4.813 1 0 JJAFLO C[NH+]1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)cc2)CC1 ZINC000008536373 562939549 /nfs/dbraw/zinc/93/95/49/562939549.db2.gz IXEJTYMWNGQTPQ-UHFFFAOYSA-N 1 2 476.577 4.813 1 0 JJAFLO COc1cc(Cc2cc3c(nc(N)[nH+]c3Nc3cccc(Br)c3)[nH]2)cc(OC)c1OC ZINC000013859515 563001740 /nfs/dbraw/zinc/00/17/40/563001740.db2.gz RAHJYUHWGCMOFT-UHFFFAOYSA-N 1 2 484.354 4.663 1 0 JJAFLO O=C(N[C@@H](Cc1ccccc1)C[NH+]1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022939474 563019445 /nfs/dbraw/zinc/01/94/45/563019445.db2.gz FPCGZBYCAHIMKC-BGYSBVQDSA-N 1 2 471.689 4.748 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940769 563019636 /nfs/dbraw/zinc/01/96/36/563019636.db2.gz SDFCYOFNWWEZEI-AOYPEHQESA-N 1 2 485.047 4.819 1 0 JJAFLO O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025981464 563020926 /nfs/dbraw/zinc/02/09/26/563020926.db2.gz DUQYLOPGLOOVAP-QHCPKHFHSA-N 1 2 478.643 4.684 1 0 JJAFLO O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1 ZINC000025981464 563020927 /nfs/dbraw/zinc/02/09/27/563020927.db2.gz DUQYLOPGLOOVAP-QHCPKHFHSA-N 1 2 478.643 4.684 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671152 563033325 /nfs/dbraw/zinc/03/33/25/563033325.db2.gz CVLNVCXWAROBFP-AOYPEHQESA-N 1 2 467.057 4.680 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674978 563033582 /nfs/dbraw/zinc/03/35/82/563033582.db2.gz QJNIPJCUBGLBFL-ROUUACIJSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674978 563033583 /nfs/dbraw/zinc/03/35/83/563033583.db2.gz QJNIPJCUBGLBFL-ROUUACIJSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674973 563033595 /nfs/dbraw/zinc/03/35/95/563033595.db2.gz QJNIPJCUBGLBFL-ZWKOTPCHSA-N 1 2 471.642 4.798 1 0 JJAFLO CCCCC[C@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C1=C2C[N@@H+](CC(=O)NC(=O)NC)CC1 ZINC000026674973 563033596 /nfs/dbraw/zinc/03/35/96/563033596.db2.gz QJNIPJCUBGLBFL-ZWKOTPCHSA-N 1 2 471.642 4.798 1 0 JJAFLO Cn1c(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc2cc(O)ccc21 ZINC000028225140 563058117 /nfs/dbraw/zinc/05/81/17/563058117.db2.gz JQNWDSFXHOKUBJ-UHFFFAOYSA-N 1 2 461.512 4.710 1 0 JJAFLO CO[C@H](CNc1cc[nH]c(=O)c1-c1nc2cc(-n3cc[nH+]c3)cc(C)c2[nH]1)c1cccc(Cl)c1 ZINC000028703582 563074968 /nfs/dbraw/zinc/07/49/68/563074968.db2.gz UDEUTOREOCQEBQ-OAQYLSRUSA-N 1 2 474.952 4.865 1 0 JJAFLO C1CN1P1(N2CC2)=NP(N2CCCC2)(N2CCCC2)=[NH+]P(N2CCCC2)(N2CCCC2)=N1 ZINC000028762309 563078295 /nfs/dbraw/zinc/07/82/95/563078295.db2.gz NQKWHLKBOVEOJA-UHFFFAOYSA-N 1 2 499.525 4.853 1 0 JJAFLO C1CN1P1(N2CC2)=NP(N2CCCC2)(N2CCCC2)=NP(N2CCCC2)(N2CCCC2)=[NH+]1 ZINC000028762309 563078297 /nfs/dbraw/zinc/07/82/97/563078297.db2.gz NQKWHLKBOVEOJA-UHFFFAOYSA-N 1 2 499.525 4.853 1 0 JJAFLO COc1cc2c(cc1CN1CC[NH+](C)CC1)Cc1c(-c3ccc(-c4ccc(O)c(F)c4)cc3)n[nH]c1-2 ZINC000028822298 563081071 /nfs/dbraw/zinc/08/10/71/563081071.db2.gz OKZVFXHUQZQGPK-UHFFFAOYSA-N 1 2 484.575 4.916 1 0 JJAFLO CN(Cc1ccccc1)C(=O)CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000029125644 563094815 /nfs/dbraw/zinc/09/48/15/563094815.db2.gz FIYVUUYTGICYKY-UHFFFAOYSA-N 1 2 460.965 4.507 1 0 JJAFLO CN(Cc1ccccc1)C(=O)CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000029125644 563094817 /nfs/dbraw/zinc/09/48/17/563094817.db2.gz FIYVUUYTGICYKY-UHFFFAOYSA-N 1 2 460.965 4.507 1 0 JJAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1 ZINC000029341434 563101066 /nfs/dbraw/zinc/10/10/66/563101066.db2.gz JUDHDJYBLZMRCV-HHHXNRCGSA-N 1 2 472.541 4.913 1 0 JJAFLO COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCc5ccccc5C4)c32)cc1 ZINC000036382406 563128070 /nfs/dbraw/zinc/12/80/70/563128070.db2.gz DOUAPOMHINZVRW-AREMUKBSSA-N 1 2 491.595 4.618 3 0 JJAFLO CCCCCCSc1ccc([C@H]2[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 ZINC000036386533 563128916 /nfs/dbraw/zinc/12/89/16/563128916.db2.gz GBCPRYSDQNBXGR-PIXQIBFHSA-N 1 2 474.667 4.582 3 0 JJAFLO O=C1N[C@@H](c2cc3ccc(Br)cc3[nH]2)C[NH2+][C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000040393341 563138413 /nfs/dbraw/zinc/13/84/13/563138413.db2.gz BQZAYRKFIKQDOM-RTBURBONSA-N 1 2 488.183 4.676 1 0 JJAFLO C[C@H]([NH2+][C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1)[C@H](O)c1ccc(O)cc1 ZINC000040575811 563146425 /nfs/dbraw/zinc/14/64/25/563146425.db2.gz PKWZGDXLAFMGMS-XIDDHNPOSA-N 1 2 464.565 4.961 1 0 JJAFLO Cc1oc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000040937606 563158329 /nfs/dbraw/zinc/15/83/29/563158329.db2.gz MVRNOBFRDNZTMC-UHFFFAOYSA-N 1 2 464.562 4.571 1 0 JJAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)Nc2ccccc2)cc1OC ZINC000040950096 563159326 /nfs/dbraw/zinc/15/93/26/563159326.db2.gz RLFWDBHTXGQMCU-HSZRJFAPSA-N 1 2 476.573 4.502 1 0 JJAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)Nc2ccccc2)cc1OC ZINC000040950096 563159328 /nfs/dbraw/zinc/15/93/28/563159328.db2.gz RLFWDBHTXGQMCU-HSZRJFAPSA-N 1 2 476.573 4.502 1 0 JJAFLO COc1cc(C2=NO[C@@]3(C2)CCCN([C@@H](C)c2ccc(F)cc2)C3=O)ccc1-n1c[nH+]c(C)c1 ZINC000043207680 563168859 /nfs/dbraw/zinc/16/88/59/563168859.db2.gz YURKUJLYRADTIH-HFJWLAOPSA-N 1 2 462.525 4.575 1 0 JJAFLO CN(CC[NH+](C)C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179259 /nfs/dbraw/zinc/17/92/59/563179259.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 1 2 474.630 4.696 1 0 JJAFLO CN(C)CC[N@H+](C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179260 /nfs/dbraw/zinc/17/92/60/563179260.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 1 2 474.630 4.696 1 0 JJAFLO CN(C)CC[N@@H+](C)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045209864 563179261 /nfs/dbraw/zinc/17/92/61/563179261.db2.gz UHSLVYXKYNCLLY-UHFFFAOYSA-N 1 2 474.630 4.696 1 0 JJAFLO C[C@H](O)c1ccc2c(c1)[nH+]c(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045320515 563188041 /nfs/dbraw/zinc/18/80/41/563188041.db2.gz DXXURDUATOXHTG-INIZCTEOSA-N 1 2 459.525 4.753 1 0 JJAFLO Cc1ccc(CNC(=O)CCC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045339613 563191135 /nfs/dbraw/zinc/19/11/35/563191135.db2.gz BKVRIWJITMTRPZ-GDLZYMKVSA-N 1 2 490.047 4.979 1 0 JJAFLO COc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCOCC5)cc4F)c3n2)cc(OC)c1OC ZINC000049066423 563200537 /nfs/dbraw/zinc/20/05/37/563200537.db2.gz QGHDWXGDKDWKGF-UHFFFAOYSA-N 1 2 489.547 4.961 1 0 JJAFLO FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(OCc2ccccc2)CC1 ZINC000053151337 563205064 /nfs/dbraw/zinc/20/50/64/563205064.db2.gz OZJBTWVMOLMZSS-UHFFFAOYSA-N 1 2 451.521 4.608 1 0 JJAFLO CC(C)(C)c1cccc(NC(=O)C(=O)c2ccc(OCC[NH+]3CCOCC3)c3ccccc23)c1 ZINC000058502099 563206696 /nfs/dbraw/zinc/20/66/96/563206696.db2.gz NPNGKGSEIGDQQB-UHFFFAOYSA-N 1 2 460.574 4.670 1 0 JJAFLO C/C=C(\C)C(=O)O[C@]1(C)CCC[C@@H](c2cc[nH+]c(N)c2)[C@]12Cc1cc3ccc(=O)oc3cc1O2 ZINC000085594672 560064318 /nfs/dbraw/zinc/06/43/18/560064318.db2.gz PWBNQKCWOPVTON-HVMBEFKWSA-N 1 2 460.530 4.680 1 0 biogenic,in-vitro JJAFLO CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000001536413 562920618 /nfs/dbraw/zinc/92/06/18/562920618.db2.gz KNPRSBGYHUWXQJ-UHFFFAOYSA-N 1 2 494.781 4.882 1 0 JJAFLO CN1CCC=C(c2nsnc2SCCCCCSc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000001536413 562920619 /nfs/dbraw/zinc/92/06/19/562920619.db2.gz KNPRSBGYHUWXQJ-UHFFFAOYSA-N 1 2 494.781 4.882 1 0 JJAFLO CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccccc3)cc2)cc1 ZINC000013685991 562984390 /nfs/dbraw/zinc/98/43/90/562984390.db2.gz ZHBOQUMPNGYASG-UHFFFAOYSA-N 1 2 453.546 4.840 1 0 JJAFLO COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)[nH+]c4ccccc43)cc1)cn2C(=O)N(C)C ZINC000013776692 562990969 /nfs/dbraw/zinc/99/09/69/562990969.db2.gz GIZVGESTSUJUKL-UHFFFAOYSA-N 1 2 494.551 4.895 1 0 JJAFLO COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2[NH+]=C1NCCc1ccncc1 ZINC000013860476 563002214 /nfs/dbraw/zinc/00/22/14/563002214.db2.gz UCVRBCJUBLXBOT-QHCPKHFHSA-N 1 2 478.955 4.909 1 0 JJAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(C)c(=O)n2-c1cccc(Cl)c1 ZINC000014955734 563007541 /nfs/dbraw/zinc/00/75/41/563007541.db2.gz VIPSZHALINMHRX-RUZDIDTESA-N 1 2 479.367 4.654 1 0 JJAFLO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959395 563008164 /nfs/dbraw/zinc/00/81/64/563008164.db2.gz OWZPGYIQPQJPLP-HOFKKMOUSA-N 1 2 480.052 4.755 1 0 JJAFLO O=C1N[C@@H](c2c[nH]c3cc(Br)ccc32)C[NH2+][C@@H]1c1c[nH]c2cc(Br)ccc21 ZINC000015266894 563011394 /nfs/dbraw/zinc/01/13/94/563011394.db2.gz WQWGKDGEXNWWHH-RTBURBONSA-N 1 2 488.183 4.676 1 0 JJAFLO COc1cc2[nH+]cn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000016052681 563012886 /nfs/dbraw/zinc/01/28/86/563012886.db2.gz UHCHLTQBLNUYRT-LBPRGKRZSA-N 1 2 457.939 4.997 1 0 JJAFLO O=C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000017196156 563013659 /nfs/dbraw/zinc/01/36/59/563013659.db2.gz SYPKBQIMDNYPFL-MUUNZHRXSA-N 1 2 486.019 4.513 1 0 JJAFLO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 ZINC000020599555 563016399 /nfs/dbraw/zinc/01/63/99/563016399.db2.gz ODSCDQNPGKQODT-HNNXBMFYSA-N 1 2 450.004 4.509 3 0 JJAFLO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c(OC)c1 ZINC000020599555 563016401 /nfs/dbraw/zinc/01/64/01/563016401.db2.gz ODSCDQNPGKQODT-HNNXBMFYSA-N 1 2 450.004 4.509 3 0 JJAFLO C[C@@](O)(CN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927040 563017788 /nfs/dbraw/zinc/01/77/88/563017788.db2.gz OHPAOOGXAIKXAT-MUUNZHRXSA-N 1 2 466.572 4.596 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940765 563019627 /nfs/dbraw/zinc/01/96/27/563019627.db2.gz SDFCYOFNWWEZEI-AHWVRZQESA-N 1 2 485.047 4.819 1 0 JJAFLO COC(=O)c1ccc(CNC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000025765357 563020584 /nfs/dbraw/zinc/02/05/84/563020584.db2.gz ONERTNYDCLDHHG-UHFFFAOYSA-N 1 2 465.553 4.510 3 0 JJAFLO COC(=O)c1ccc(CNC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000025765357 563020586 /nfs/dbraw/zinc/02/05/86/563020586.db2.gz ONERTNYDCLDHHG-UHFFFAOYSA-N 1 2 465.553 4.510 3 0 JJAFLO C/C1=C/C[C@@H](c2ccc3c(c2)[nH+]c(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 ZINC000026670594 563033286 /nfs/dbraw/zinc/03/32/86/563033286.db2.gz XCNNWUDJILEBEH-ZCLNNQOXSA-N 1 2 498.664 4.966 1 0 JJAFLO O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000028019325 563055151 /nfs/dbraw/zinc/05/51/51/563055151.db2.gz MFXLFNUKBQSCAW-UHFFFAOYSA-N 1 2 485.371 4.725 1 0 JJAFLO C[C@H]([C@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028128860 563057139 /nfs/dbraw/zinc/05/71/39/563057139.db2.gz BZFNUUDZCGKAST-XHCCPWGMSA-N 1 2 459.546 4.618 1 0 JJAFLO COc1ccc([C@@H](O)C[NH2+][C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)cc1 ZINC000028131988 563057348 /nfs/dbraw/zinc/05/73/48/563057348.db2.gz HKMINAQPDPJDOG-JDXGNMNLSA-N 1 2 464.565 4.876 1 0 JJAFLO CC[C@H](C)c1[nH+]cc(CCC(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568115 563069984 /nfs/dbraw/zinc/06/99/84/563069984.db2.gz APJPJJBRRATHFI-LBPRGKRZSA-N 1 2 452.395 4.804 1 0 JJAFLO COC(=O)c1cccc(Cn2cc[nH+]c2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)c1 ZINC000028822948 563081491 /nfs/dbraw/zinc/08/14/91/563081491.db2.gz DCXNTSYCYUPHPH-UHFFFAOYSA-N 1 2 479.580 4.940 1 0 JJAFLO CNc1nc(NC)c(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c[nH+]1 ZINC000029127808 563095874 /nfs/dbraw/zinc/09/58/74/563095874.db2.gz YJAHLZMTOSJPLA-UHFFFAOYSA-N 1 2 476.434 4.531 1 0 JJAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC(=O)c4c(F)cccc4F)nc3)c2cc1OC ZINC000035880608 563121071 /nfs/dbraw/zinc/12/10/71/563121071.db2.gz YNVDGNMISSEEAV-UHFFFAOYSA-N 1 2 480.427 4.679 1 0 JJAFLO O=c1c2sc(-c3ccc(F)cc3)cc2ncn1-c1ccc2nc(C[NH+]3CCOCC3)ccc2c1 ZINC000038149746 563132176 /nfs/dbraw/zinc/13/21/76/563132176.db2.gz VDCOSOIAYQFECH-UHFFFAOYSA-N 1 2 472.545 4.634 1 0 JJAFLO O=C1c2ccccc2[C@@]([NH2+]C[C@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764438 563148365 /nfs/dbraw/zinc/14/83/65/563148365.db2.gz FIGZJHXOQFBGAP-LMSSTIIKSA-N 1 2 450.538 4.573 1 0 JJAFLO CCOC(=O)C[N@H+](C)CCOc1ccc(Br)cc1NC(=O)Cc1cccc2ccccc21 ZINC000040935383 563157715 /nfs/dbraw/zinc/15/77/15/563157715.db2.gz ISHVDKJYHUPKTM-UHFFFAOYSA-N 1 2 499.405 4.657 1 0 JJAFLO CCOC(=O)C[N@@H+](C)CCOc1ccc(Br)cc1NC(=O)Cc1cccc2ccccc21 ZINC000040935383 563157716 /nfs/dbraw/zinc/15/77/16/563157716.db2.gz ISHVDKJYHUPKTM-UHFFFAOYSA-N 1 2 499.405 4.657 1 0 JJAFLO COc1cc(C2=NO[C@@]3(C2)CCCN([C@H](C)c2ccc(F)cc2)C3=O)ccc1-n1c[nH+]c(C)c1 ZINC000043207682 563168847 /nfs/dbraw/zinc/16/88/47/563168847.db2.gz YURKUJLYRADTIH-WXTAPIANSA-N 1 2 462.525 4.575 1 0 JJAFLO CCCc1[nH+]c2c(cccc2N2CCCN(C(=O)NC3CCCCC3)CC2)n1Cc1ccccn1 ZINC000045193542 563176648 /nfs/dbraw/zinc/17/66/48/563176648.db2.gz LLPJFASBGOJPDX-UHFFFAOYSA-N 1 2 474.653 4.987 1 0 JJAFLO CN1CCC[N@H+](Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176807 /nfs/dbraw/zinc/17/68/07/563176807.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO CN1CCC[N@@H+](Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176809 /nfs/dbraw/zinc/17/68/09/563176809.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@@H+]1CCCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176811 /nfs/dbraw/zinc/17/68/11/563176811.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO C[N@H+]1CCCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176813 /nfs/dbraw/zinc/17/68/13/563176813.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO Cc1ccc(CNC(=O)CCC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045339611 563191142 /nfs/dbraw/zinc/19/11/42/563191142.db2.gz BKVRIWJITMTRPZ-LJAQVGFWSA-N 1 2 490.047 4.979 1 0 JJAFLO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=O)Nc1ccccc1)CC(C)(C)O2 ZINC000020725642 195207436 /nfs/dbraw/zinc/20/74/36/195207436.db2.gz VLSBBKVPBWHISE-QHCPKHFHSA-N 1 2 453.583 4.554 3 0 JJAFLO Cc1c(C(=O)Nc2ccc(C)cc2C)sc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911671 562926117 /nfs/dbraw/zinc/92/61/17/562926117.db2.gz PDYXKVFRXISDCT-UHFFFAOYSA-N 1 2 458.591 4.590 3 0 JJAFLO Cc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2 ZINC000003818349 562929133 /nfs/dbraw/zinc/92/91/33/562929133.db2.gz SGRCNQIRJKNQJN-UHFFFAOYSA-N 1 2 481.552 4.766 1 0 JJAFLO Cc1ccc2n[nH]c(C(=O)N3CCOc4ccc(C[N@@H+]5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958632 /nfs/dbraw/zinc/95/86/32/562958632.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 1 2 458.587 4.526 1 0 JJAFLO Cc1ccc2n[nH]c(C(=O)N3CCOc4ccc(C[N@H+]5CCc6sccc6C5)cc4C3)c2c1 ZINC000012028743 562958634 /nfs/dbraw/zinc/95/86/34/562958634.db2.gz FIKYJGHDLCEQFZ-UHFFFAOYSA-N 1 2 458.587 4.526 1 0 JJAFLO O=S(=O)(Nc1ccc2c(ccn2CCC[NH+]2CCCCC2)c1)c1c(Cl)nc2sccn21 ZINC000013611688 562979424 /nfs/dbraw/zinc/97/94/24/562979424.db2.gz FGBNGCFMRUCMAW-UHFFFAOYSA-N 1 2 478.043 4.681 1 0 JJAFLO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccccc4F)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940810 563019753 /nfs/dbraw/zinc/01/97/53/563019753.db2.gz ZUXJOYPLVRUXPM-AZGAKELHSA-N 1 2 485.047 4.819 1 0 JJAFLO O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025984522 563021072 /nfs/dbraw/zinc/02/10/72/563021072.db2.gz YKHPFCVXIGYTRM-VWLOTQADSA-N 1 2 490.604 4.761 1 0 JJAFLO O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@@H](CCc2ccccc2)C1 ZINC000025984522 563021073 /nfs/dbraw/zinc/02/10/73/563021073.db2.gz YKHPFCVXIGYTRM-VWLOTQADSA-N 1 2 490.604 4.761 1 0 JJAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027736652 563050906 /nfs/dbraw/zinc/05/09/06/563050906.db2.gz LSHVKOSGRMQGAL-STIUTOJCSA-N 1 2 450.322 4.681 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cccc(C(F)(F)F)c4)cc[nH]c3=O)[nH]c21 ZINC000028703541 563074925 /nfs/dbraw/zinc/07/49/25/563074925.db2.gz IOGLBSDFFVZJBQ-FQEVSTJZSA-N 1 2 494.477 4.577 1 0 JJAFLO COCCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc[nH+]1 ZINC000028951801 563087308 /nfs/dbraw/zinc/08/73/08/563087308.db2.gz ZUURGOPVVCUCTB-UHFFFAOYSA-N 1 2 470.476 4.716 1 0 JJAFLO C[C@H](CCCn1cc[nH+]c1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978266 563090350 /nfs/dbraw/zinc/09/03/50/563090350.db2.gz CUGYVPGGRCUNPA-MRXNPFEDSA-N 1 2 468.406 4.746 1 0 JJAFLO COc1cc(Nc2ncnc(-n3c4ccccc4[nH+]c3Nc3ccccc3)n2)cc(OC)c1OC ZINC000029136121 563098195 /nfs/dbraw/zinc/09/81/95/563098195.db2.gz OYDJAYPDIUTXRU-UHFFFAOYSA-N 1 2 469.505 4.724 1 0 in-vitro JJAFLO CCCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029336231 563100771 /nfs/dbraw/zinc/10/07/71/563100771.db2.gz AVQSMWMURPBZDM-RUZDIDTESA-N 1 2 452.551 4.651 1 0 JJAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000034581130 563113847 /nfs/dbraw/zinc/11/38/47/563113847.db2.gz SLOJLKRVUQPACK-TZIWHRDSSA-N 1 2 456.550 4.665 1 0 JJAFLO C[C@H](Oc1cc(-c2cnn(CC3(O)CCOCC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035850621 563120763 /nfs/dbraw/zinc/12/07/63/563120763.db2.gz VHPWHKHEMDSMHE-ZDUSSCGKSA-N 1 2 481.355 4.655 1 0 JJAFLO C[NH+]1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 ZINC000036338847 563126433 /nfs/dbraw/zinc/12/64/33/563126433.db2.gz YJOMLCNZKKWNEJ-UHFFFAOYSA-N 1 2 498.656 4.779 1 0 JJAFLO CN1CC[NH+](Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1 ZINC000036338847 563126434 /nfs/dbraw/zinc/12/64/34/563126434.db2.gz YJOMLCNZKKWNEJ-UHFFFAOYSA-N 1 2 498.656 4.779 1 0 JJAFLO CC(C)C[C@H]1Nc2[nH+]cnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382390 563128058 /nfs/dbraw/zinc/12/80/58/563128058.db2.gz WEZDGAMUNRCNNI-GOSISDBHSA-N 1 2 458.404 4.603 3 0 JJAFLO CC(C)C[C@H]1Nc2nc[nH+]c(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382390 563128059 /nfs/dbraw/zinc/12/80/59/563128059.db2.gz WEZDGAMUNRCNNI-GOSISDBHSA-N 1 2 458.404 4.603 3 0 JJAFLO COc1cccc(-n2cc(C(=O)N3CCN(c4[nH]c5ccccc5[nH+]4)CC3)nc2-c2ccc(C)cc2)c1 ZINC000040406141 563140157 /nfs/dbraw/zinc/14/01/57/563140157.db2.gz JFAUXWSKAIYVEJ-UHFFFAOYSA-N 1 2 492.583 4.695 1 0 JJAFLO COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1cc[nH+]c(N[C@@H]2CCCC[C@H]2O)c1 ZINC000040410873 563140666 /nfs/dbraw/zinc/14/06/66/563140666.db2.gz ORMKWTCPKNAMDO-WOJBJXKFSA-N 1 2 456.587 4.835 1 0 JJAFLO Cc1[nH+]c2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCO ZINC000040567394 563146038 /nfs/dbraw/zinc/14/60/38/563146038.db2.gz UIVSQWLEEUYWIU-UHFFFAOYSA-N 1 2 450.951 4.808 1 0 JJAFLO C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040640396 563147221 /nfs/dbraw/zinc/14/72/21/563147221.db2.gz WPIUGWPHZRJCKU-YCKOMXRMSA-N 1 2 485.672 4.863 1 0 JJAFLO O=C1c2ccccc2[C@]([NH2+]C[C@@H](O)c2ccc(O)cc2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764168 563148130 /nfs/dbraw/zinc/14/81/30/563148130.db2.gz YUVZTNZEPHNTQT-PXJZQJOASA-N 1 2 450.538 4.573 1 0 JJAFLO COc1cc2[nH+]cn(-c3sc(C(N)=O)cc3OCc3ccccc3C(F)(F)F)c2cc1OC ZINC000045245936 563181855 /nfs/dbraw/zinc/18/18/55/563181855.db2.gz HFUHLRYQVIPDCP-UHFFFAOYSA-N 1 2 477.464 4.801 1 0 JJAFLO Cc1ccc2c(c1)[nH+]c(N1CCOCC1)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045254441 563182428 /nfs/dbraw/zinc/18/24/28/563182428.db2.gz NBQAGLPJFGLCAC-UHFFFAOYSA-N 1 2 471.536 4.778 1 0 JJAFLO Cc1ccc(NC(=O)N2CC[NH+](CCN(Cc3ccc(F)cc3)C(=O)c3ccccc3C)CC2)cc1 ZINC000045301542 563185745 /nfs/dbraw/zinc/18/57/45/563185745.db2.gz SMEQPYNVMSOAAA-UHFFFAOYSA-N 1 2 488.607 4.935 1 0 JJAFLO COc1cc2[nH+]c(N(C)C)nc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1OC ZINC000045302600 563186574 /nfs/dbraw/zinc/18/65/74/563186574.db2.gz SEJYBOCEQOUEPN-UHFFFAOYSA-N 1 2 454.534 4.855 1 0 JJAFLO C[C@@H](O)c1ccc2c(c1)[nH+]c(N(C)C)nc2NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000045320520 563188027 /nfs/dbraw/zinc/18/80/27/563188027.db2.gz DXXURDUATOXHTG-MRXNPFEDSA-N 1 2 459.525 4.753 1 0 JJAFLO CC[NH+]1CCN(Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045324785 563189239 /nfs/dbraw/zinc/18/92/39/563189239.db2.gz WQPKGHJTOHBPII-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO CCN1CC[NH+](Cc2ccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045324785 563189240 /nfs/dbraw/zinc/18/92/40/563189240.db2.gz WQPKGHJTOHBPII-UHFFFAOYSA-N 1 2 486.641 4.840 1 0 JJAFLO CC1=C([C@@H]2CCC[N@@H+](C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352865 563192036 /nfs/dbraw/zinc/19/20/36/563192036.db2.gz QIPQTFPYMICAEG-OAHLLOKOSA-N 1 2 463.028 4.521 1 0 JJAFLO CC1=C([C@@H]2CCC[N@H+](C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352865 563192037 /nfs/dbraw/zinc/19/20/37/563192037.db2.gz QIPQTFPYMICAEG-OAHLLOKOSA-N 1 2 463.028 4.521 1 0 JJAFLO CC1=C([C@H]2CCC[N@@H+](C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352869 563192056 /nfs/dbraw/zinc/19/20/56/563192056.db2.gz QIPQTFPYMICAEG-HNNXBMFYSA-N 1 2 463.028 4.521 1 0 JJAFLO CC1=C([C@H]2CCC[N@H+](C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352869 563192057 /nfs/dbraw/zinc/19/20/57/563192057.db2.gz QIPQTFPYMICAEG-HNNXBMFYSA-N 1 2 463.028 4.521 1 0 JJAFLO Cc1[nH]c(-c2ccccc2)cc1C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000049033663 563198291 /nfs/dbraw/zinc/19/82/91/563198291.db2.gz RADDITPPNPJVNF-UHFFFAOYSA-N 1 2 457.405 4.849 1 0 JJAFLO CC(C)(C)CC(=O)Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000049088373 563201726 /nfs/dbraw/zinc/20/17/26/563201726.db2.gz WBNUUTHVNVJVKP-UHFFFAOYSA-N 1 2 460.626 4.881 1 0 JJAFLO CC(C)(C)CC(=O)Nc1[nH]nc2nc(N3CCCCC3)c3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000049088373 563201727 /nfs/dbraw/zinc/20/17/27/563201727.db2.gz WBNUUTHVNVJVKP-UHFFFAOYSA-N 1 2 460.626 4.881 1 0 JJAFLO Cc1nc2ccccc2nc1C[N@@H+]1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 ZINC000055042578 563205937 /nfs/dbraw/zinc/20/59/37/563205937.db2.gz GGYDWUZQZIPLKI-MUUNZHRXSA-N 1 2 455.558 4.619 1 0 JJAFLO Cc1nc2ccccc2nc1C[N@H+]1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 ZINC000055042578 563205938 /nfs/dbraw/zinc/20/59/38/563205938.db2.gz GGYDWUZQZIPLKI-MUUNZHRXSA-N 1 2 455.558 4.619 1 0 JJAFLO O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020685768 195204797 /nfs/dbraw/zinc/20/47/97/195204797.db2.gz RQQWMKUCBIUMKW-UHFFFAOYSA-N 1 2 462.681 4.709 1 0 JJAFLO CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(OC)cc3)O2)cc1 ZINC000000607853 562918700 /nfs/dbraw/zinc/91/87/00/562918700.db2.gz KLEPCGBEXOCIGS-XUZZJYLKSA-N 1 2 469.563 4.521 1 0 in-man JJAFLO O=C(c1ccncc1)N1CCC2(C[NH+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238096 562932852 /nfs/dbraw/zinc/93/28/52/562932852.db2.gz VIQQIQFUDXHHSB-UHFFFAOYSA-N 1 2 457.418 4.857 1 0 JJAFLO O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@@H]1CCCO1 ZINC000011976089 562958067 /nfs/dbraw/zinc/95/80/67/562958067.db2.gz AFBQGJFJFHJACG-SANMLTNESA-N 1 2 489.591 4.521 1 0 JJAFLO Cc1[nH+]cc(-c2cnc(N3CCc4c5ccccc5[nH]c4[C@@H]3c3ccc4c(c3)CCO4)nc2)n1C ZINC000013487984 562968067 /nfs/dbraw/zinc/96/80/67/562968067.db2.gz TXGXIIXMUWRANB-MHZLTWQESA-N 1 2 462.557 4.754 1 0 JJAFLO Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCCO)[nH+]1 ZINC000013536663 562972742 /nfs/dbraw/zinc/97/27/42/562972742.db2.gz TVNZRDDQMBWCDE-UHFFFAOYSA-N 1 2 468.970 4.757 1 0 JJAFLO O=S1(=O)c2cc(Cl)ccc2[C@H](OCc2ccc(Cl)cc2Cl)[C@H]1Cn1cc[nH+]c1 ZINC000013775810 562990780 /nfs/dbraw/zinc/99/07/80/562990780.db2.gz DUKGVFDRGOXABO-MOPGFXCFSA-N 1 2 457.766 4.957 1 0 JJAFLO C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c2nc[nH+]c3Nc2ccc(Cl)cc2)[C@H](O)[C@@H]1O ZINC000013809502 562995738 /nfs/dbraw/zinc/99/57/38/562995738.db2.gz OQEKDSGMUGBCGP-KEHKFPQLSA-N 1 2 471.344 4.788 1 0 JJAFLO O=C(COc1cccc(Cl)c1)NC1C[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1 ZINC000013983800 563005338 /nfs/dbraw/zinc/00/53/38/563005338.db2.gz UKENMFLEALPFDN-UHFFFAOYSA-N 1 2 463.887 4.529 1 0 JJAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955623 563007397 /nfs/dbraw/zinc/00/73/97/563007397.db2.gz HQGCUZWLQSVONB-RUZDIDTESA-N 1 2 479.367 4.654 1 0 JJAFLO Cn1c[nH+]cc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C ZINC000014955696 563007485 /nfs/dbraw/zinc/00/74/85/563007485.db2.gz ALSSKNOZPWDAGO-AREMUKBSSA-N 1 2 493.394 4.713 1 0 JJAFLO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000014959400 563008153 /nfs/dbraw/zinc/00/81/53/563008153.db2.gz OWZPGYIQPQJPLP-WNCULLNHSA-N 1 2 480.052 4.755 1 0 JJAFLO Oc1ccc2c(c1)OC=C(CN1CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 ZINC000022925125 563017500 /nfs/dbraw/zinc/01/75/00/563017500.db2.gz UBYWOSDNLOVZHH-UHFFFAOYSA-N 1 2 450.485 4.690 1 0 JJAFLO O=C(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927406 563017850 /nfs/dbraw/zinc/01/78/50/563017850.db2.gz ZPUGSDDADJCXPD-UHFFFAOYSA-N 1 2 454.517 4.554 1 0 JJAFLO O=C(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927406 563017852 /nfs/dbraw/zinc/01/78/52/563017852.db2.gz ZPUGSDDADJCXPD-UHFFFAOYSA-N 1 2 454.517 4.554 1 0 JJAFLO C[C@@](O)(CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360852 563020202 /nfs/dbraw/zinc/02/02/02/563020202.db2.gz AIFFHNCKAUEKKT-GDLZYMKVSA-N 1 2 480.599 4.986 1 0 JJAFLO O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025982899 563020903 /nfs/dbraw/zinc/02/09/03/563020903.db2.gz GMWYRWYOPACUFK-RUZDIDTESA-N 1 2 472.614 4.622 1 0 JJAFLO O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1 ZINC000025982899 563020905 /nfs/dbraw/zinc/02/09/05/563020905.db2.gz GMWYRWYOPACUFK-RUZDIDTESA-N 1 2 472.614 4.622 1 0 JJAFLO O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025984166 563021023 /nfs/dbraw/zinc/02/10/23/563021023.db2.gz KVWMHJWVMWYMFJ-HHHXNRCGSA-N 1 2 486.641 4.763 1 0 JJAFLO O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)[C@H](CCc2ccccc2)C1 ZINC000025984166 563021024 /nfs/dbraw/zinc/02/10/24/563021024.db2.gz KVWMHJWVMWYMFJ-HHHXNRCGSA-N 1 2 486.641 4.763 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647643 563031829 /nfs/dbraw/zinc/03/18/29/563031829.db2.gz CUFZTGAKJQIXIH-QFWMQHCXSA-N 1 2 488.510 4.992 1 0 JJAFLO COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647643 563031831 /nfs/dbraw/zinc/03/18/31/563031831.db2.gz CUFZTGAKJQIXIH-QFWMQHCXSA-N 1 2 488.510 4.992 1 0 JJAFLO O=C(c1cccc2ncccc21)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028002915 563054420 /nfs/dbraw/zinc/05/44/20/563054420.db2.gz KARZUSOVJOGROL-HHHXNRCGSA-N 1 2 468.988 4.929 1 0 JJAFLO C[C@@H]([C@H](c1ccc2cc(OCc3ccc(OCC(=O)[O-])cc3)ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028128853 563057110 /nfs/dbraw/zinc/05/71/10/563057110.db2.gz BZFNUUDZCGKAST-UZTOHYMASA-N 1 2 459.546 4.618 1 0 JJAFLO N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]c[nH+]c4c3)n2)cc1NC#N ZINC000028520782 563066283 /nfs/dbraw/zinc/06/62/83/563066283.db2.gz QXAJGNKSKVWFIR-UHFFFAOYSA-N 1 2 450.388 4.645 1 0 JJAFLO CCCCO[C@@H]1Oc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O ZINC000028562971 563068909 /nfs/dbraw/zinc/06/89/09/563068909.db2.gz SAAVAMVWOQJINW-WIOPSUGQSA-N 1 2 483.952 4.633 1 0 JJAFLO Nc1nc(NCCCCCCCNS(=O)(=O)c2cccc3ccccc32)[nH+]c2ccccc12 ZINC000034802008 563115895 /nfs/dbraw/zinc/11/58/95/563115895.db2.gz GKMJVIHNEUCECB-UHFFFAOYSA-N 1 2 463.607 4.706 1 0 JJAFLO O=C(NCc1cccc2cc(C[NH+]3CCOCC3)cnc21)c1ccc(-c2ccc(F)cc2)cc1 ZINC000036270592 563125144 /nfs/dbraw/zinc/12/51/44/563125144.db2.gz CYGWVWRDYSVELO-UHFFFAOYSA-N 1 2 455.533 4.803 1 0 JJAFLO Nc1nc(NC[C@H]2CCC[C@H](CNS(=O)(=O)c3cccc4ccccc43)C2)[nH+]c2ccccc12 ZINC000038155735 563132688 /nfs/dbraw/zinc/13/26/88/563132688.db2.gz QJUVXCBSHSNNFD-OALUTQOASA-N 1 2 475.618 4.562 1 0 JJAFLO C[C@H](Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1)c1ccccc1 ZINC000040872636 563151519 /nfs/dbraw/zinc/15/15/19/563151519.db2.gz QUSYAENBUUNCFF-HRAATJIYSA-N 1 2 464.566 4.896 1 0 JJAFLO CC1=C(CC[NH+]2CCCC2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000040915568 563155424 /nfs/dbraw/zinc/15/54/24/563155424.db2.gz GNXOBMAGBOWJSB-UHFFFAOYSA-N 1 2 463.028 4.666 1 0 JJAFLO c1cncc(-c2cccc(CNc3nccc(Nc4ccc(OCC[NH+]5CCOCC5)cc4)n3)c2)c1 ZINC000045302859 563186825 /nfs/dbraw/zinc/18/68/25/563186825.db2.gz QOEHBLIDFNMJDV-UHFFFAOYSA-N 1 2 482.588 4.605 1 0 JJAFLO OC[C@H](Cc1cn(Cc2cc(F)cc(F)c2)c[nH+]1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045389405 563194930 /nfs/dbraw/zinc/19/49/30/563194930.db2.gz WKOJEUFMVANARS-VWLOTQADSA-N 1 2 471.511 4.835 1 0 JJAFLO O=S(=O)(Nc1ccccc1)N1CCC(c2[nH+]ccn2Cc2ccccc2)(c2ccccc2)CC1 ZINC000003815919 562928872 /nfs/dbraw/zinc/92/88/72/562928872.db2.gz FBLAYKAWVSYTGT-UHFFFAOYSA-N 1 2 472.614 4.670 1 0 JJAFLO CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3cc[nH+]c3)(c3ccc(OC)cc3)O2)cc1 ZINC000011616901 562957388 /nfs/dbraw/zinc/95/73/88/562957388.db2.gz KLEPCGBEXOCIGS-URXFXBBRSA-N 1 2 469.563 4.521 1 0 in-man JJAFLO Cc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2 ZINC000013612754 562979610 /nfs/dbraw/zinc/97/96/10/562979610.db2.gz NDTQDPBPOKOFHR-UHFFFAOYSA-N 1 2 483.568 4.786 1 0 JJAFLO Cn1c2ccccc2c2cc(NC(=O)C[NH+]3CCC(N4c5ccccc5COC4=O)CC3)ccc21 ZINC000013612722 562979634 /nfs/dbraw/zinc/97/96/34/562979634.db2.gz SRPQNDCIAPKCTR-UHFFFAOYSA-N 1 2 468.557 4.891 1 0 JJAFLO O=S1(=O)c2cc(Cl)ccc2[C@H](OCc2ccc(Cl)cc2Cl)[C@@H]1Cn1cc[nH+]c1 ZINC000013775812 562990752 /nfs/dbraw/zinc/99/07/52/562990752.db2.gz DUKGVFDRGOXABO-OALUTQOASA-N 1 2 457.766 4.957 1 0 JJAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccc(Br)cc2C1 ZINC000013803073 562994602 /nfs/dbraw/zinc/99/46/02/562994602.db2.gz AFGGHSFDNGPAOO-UHFFFAOYSA-N 1 2 461.363 4.988 1 0 JJAFLO O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccc(Br)cc2C1 ZINC000013803073 562994603 /nfs/dbraw/zinc/99/46/03/562994603.db2.gz AFGGHSFDNGPAOO-UHFFFAOYSA-N 1 2 461.363 4.988 1 0 JJAFLO CCCCCNC(=O)Nc1c(C)cccc1OC[C@H](O)Cn1c[nH+]c(-c2ccccc2)c1C ZINC000013827734 562998797 /nfs/dbraw/zinc/99/87/97/562998797.db2.gz MXQNSSSYMUXDOB-JOCHJYFZSA-N 1 2 450.583 4.919 1 0 JJAFLO Nc1nc(N)c(-c2ccc(NC(=O)CCc3ccccc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970737 563009660 /nfs/dbraw/zinc/00/96/60/563009660.db2.gz PAJCBTPKTYHKAX-UHFFFAOYSA-N 1 2 453.546 4.596 1 0 JJAFLO Cc1cccc(NC(=O)Nc2ccc(-c3c(CN4CC[NH+](C)CC4)sc4ncnc(N)c43)cc2)c1 ZINC000022935113 563018955 /nfs/dbraw/zinc/01/89/55/563018955.db2.gz PHWICBBDBJYOQR-UHFFFAOYSA-N 1 2 487.633 4.640 1 0 JJAFLO CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@H]2N1CC[NH+](CCN2CCN(C(C)C)C2=O)CC1 ZINC000022940804 563019761 /nfs/dbraw/zinc/01/97/61/563019761.db2.gz AYQDRJYOATYGDZ-AHKZPQOWSA-N 1 2 496.696 4.888 1 0 JJAFLO Cc1ccc([C@H]2C[C@@H](N3CC[NH+](CCN4CCN(C(C)C)C4=O)CC3)c3ccc(Cl)cc32)cc1 ZINC000026669078 563033237 /nfs/dbraw/zinc/03/32/37/563033237.db2.gz JRIOFYBJCTZIOW-XNMGPUDCSA-N 1 2 481.084 4.989 1 0 JJAFLO CC(C)N1CCN(CC[NH+]2CCN([C@H]3C[C@H](c4ccccc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026671156 563033307 /nfs/dbraw/zinc/03/33/07/563033307.db2.gz CVLNVCXWAROBFP-RSXGOPAZSA-N 1 2 467.057 4.680 1 0 JJAFLO COc1ccc2c(c1)OC=C(C(=O)N1CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)O2 ZINC000027299109 563042272 /nfs/dbraw/zinc/04/22/72/563042272.db2.gz YNCBWOVUWXDQTL-UHFFFAOYSA-N 1 2 478.495 4.520 1 0 JJAFLO CO[C@@H](CNc1cc[nH]c(=O)c1-c1nc2cc(-n3cc[nH+]c3)cc(C)c2[nH]1)c1cccc(Cl)c1 ZINC000028703580 563074940 /nfs/dbraw/zinc/07/49/40/563074940.db2.gz UDEUTOREOCQEBQ-NRFANRHFSA-N 1 2 474.952 4.865 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703566 563074997 /nfs/dbraw/zinc/07/49/97/563074997.db2.gz VGXIUZGPRFKVIU-FQEVSTJZSA-N 1 2 495.370 4.865 1 0 JJAFLO O[C@@H]1CCC[N@H+](CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205264 563098317 /nfs/dbraw/zinc/09/83/17/563098317.db2.gz DWXZBLWZRUENHM-LJQANCHMSA-N 1 2 460.607 4.756 1 0 JJAFLO O[C@@H]1CCC[N@@H+](CCCNc2nc(Nc3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205264 563098318 /nfs/dbraw/zinc/09/83/18/563098318.db2.gz DWXZBLWZRUENHM-LJQANCHMSA-N 1 2 460.607 4.756 1 0 JJAFLO O=S(=O)(c1cccc2cccnc21)N(CCN(Cc1c[nH+]c[nH]1)c1ccccc1)Cc1ccccc1 ZINC000035049837 563118519 /nfs/dbraw/zinc/11/85/19/563118519.db2.gz NYUPIVDOVCGGMJ-UHFFFAOYSA-N 1 2 497.624 4.856 1 0 JJAFLO O=S(=O)(c1cccc2cccnc21)N(CCN(Cc1c[nH]c[nH+]1)c1ccccc1)Cc1ccccc1 ZINC000035049837 563118520 /nfs/dbraw/zinc/11/85/20/563118520.db2.gz NYUPIVDOVCGGMJ-UHFFFAOYSA-N 1 2 497.624 4.856 1 0 JJAFLO Nc1nc(NC[C@@H]2CCC[C@@H](CNS(=O)(=O)c3cccc4ccccc43)C2)[nH+]c2ccccc12 ZINC000038155736 563132635 /nfs/dbraw/zinc/13/26/35/563132635.db2.gz QJUVXCBSHSNNFD-RTBURBONSA-N 1 2 475.618 4.562 1 0 JJAFLO C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040640390 563147218 /nfs/dbraw/zinc/14/72/18/563147218.db2.gz WPIUGWPHZRJCKU-CHQCSSIGSA-N 1 2 485.672 4.863 1 0 JJAFLO C[C@@H]1C[N@@H+]([C@@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000040915084 563155391 /nfs/dbraw/zinc/15/53/91/563155391.db2.gz LZCZUKPEJQUQJF-RLWLMLJZSA-N 1 2 463.647 4.864 1 0 JJAFLO C[C@@H]1C[N@H+]([C@@H](c2ccccc2)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000040915084 563155392 /nfs/dbraw/zinc/15/53/92/563155392.db2.gz LZCZUKPEJQUQJF-RLWLMLJZSA-N 1 2 463.647 4.864 1 0 JJAFLO C[N@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040933387 563156835 /nfs/dbraw/zinc/15/68/35/563156835.db2.gz AKOMTXXTGOMZDI-UHFFFAOYSA-N 1 2 473.573 4.712 1 0 JJAFLO C[N@@H+](CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000040933387 563156836 /nfs/dbraw/zinc/15/68/36/563156836.db2.gz AKOMTXXTGOMZDI-UHFFFAOYSA-N 1 2 473.573 4.712 1 0 JJAFLO O=C(c1ccc2ccccc2c1)N1CCC[C@@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000045261612 563183355 /nfs/dbraw/zinc/18/33/55/563183355.db2.gz JSQBFFDQKUJAHX-FQEVSTJZSA-N 1 2 462.557 4.933 1 0 JJAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)nc3)c2cc1OC ZINC000045300246 563185438 /nfs/dbraw/zinc/18/54/38/563185438.db2.gz ULCVHEVQLQZYIP-UHFFFAOYSA-N 1 2 485.500 4.913 1 0 JJAFLO Cc1ccc(CNC(=O)/C=C\C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045337527 563190510 /nfs/dbraw/zinc/19/05/10/563190510.db2.gz TUZOZYZKPGNIPH-CPWWBXQMSA-N 1 2 488.031 4.755 1 0 JJAFLO C[C@H](O)CNc1nc(-n2ccnc2-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)cc[nH+]1 ZINC000049089275 563201895 /nfs/dbraw/zinc/20/18/95/563201895.db2.gz ACJVEFZYWWBNDC-HNNXBMFYSA-N 1 2 497.481 4.785 1 0 JJAFLO ON1CC[NH+](CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1 ZINC000049850518 563204403 /nfs/dbraw/zinc/20/44/03/563204403.db2.gz UBSGMEAIJQLDHM-UHFFFAOYSA-N 1 2 499.406 4.627 1 0 JJAFLO Cc1c(C(=O)NCCC[NH+]2CCN(c3ccccc3Br)CC2)cc(-c2ccccc2)n1C ZINC000058563911 563207426 /nfs/dbraw/zinc/20/74/26/563207426.db2.gz MCHASZRLOYWYKB-UHFFFAOYSA-N 1 2 495.465 4.705 1 0 JJAFLO CN(C(=O)C[NH+]1CCN(c2cc(-c3ccc(OCc4ccccc4)cc3)ncn2)CC1)c1ccccc1 ZINC000061905170 563210281 /nfs/dbraw/zinc/21/02/81/563210281.db2.gz CHOGOJRXTXPNGY-UHFFFAOYSA-N 1 2 493.611 4.508 3 0 JJAFLO CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3cc[nH+]c3)(c3ccc(OC)cc3)O2)cc1 ZINC000003801094 562928477 /nfs/dbraw/zinc/92/84/77/562928477.db2.gz KLEPCGBEXOCIGS-ZJSXRUAMSA-N 1 2 469.563 4.521 1 0 in-man JJAFLO O=C(c1cccc(F)c1)N(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C[C@H]1CCCO1 ZINC000011976095 562958040 /nfs/dbraw/zinc/95/80/40/562958040.db2.gz AFBQGJFJFHJACG-AREMUKBSSA-N 1 2 489.591 4.521 1 0 JJAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000013441441 562963349 /nfs/dbraw/zinc/96/33/49/562963349.db2.gz DVALOPXWVWHIHY-GOSISDBHSA-N 1 2 492.066 4.957 1 0 JJAFLO COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@H+]2CCC[C@@H]2C1 ZINC000013441441 562963350 /nfs/dbraw/zinc/96/33/50/562963350.db2.gz DVALOPXWVWHIHY-GOSISDBHSA-N 1 2 492.066 4.957 1 0 JJAFLO Cc1cccc2c1N(C1CC[NH+](CC(=O)Nc3ccc4c(c3)-c3ccccc3[C@H]4O)CC1)C(=O)OC2 ZINC000013612823 562979706 /nfs/dbraw/zinc/97/97/06/562979706.db2.gz YWOVJKPYCWLZKZ-MUUNZHRXSA-N 1 2 483.568 4.617 1 0 JJAFLO CCCc1ccc(C(=O)N(CC[NH+]2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739997 562986645 /nfs/dbraw/zinc/98/66/45/562986645.db2.gz JWGAFPHAKJMGER-UHFFFAOYSA-N 1 2 458.606 4.512 1 0 JJAFLO COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C[NH2+]Cc2c[nH]cn2)cc1-c1cccc2ccccc21 ZINC000013796761 562993354 /nfs/dbraw/zinc/99/33/54/562993354.db2.gz CFTBNOYEIPZKMB-MHZLTWQESA-N 1 2 484.600 4.837 1 0 JJAFLO CCCCCNC(=O)Nc1c(C)cccc1OC[C@@H](O)Cn1c[nH+]c(-c2ccccc2)c1C ZINC000013827731 562998803 /nfs/dbraw/zinc/99/88/03/562998803.db2.gz MXQNSSSYMUXDOB-QFIPXVFZSA-N 1 2 450.583 4.919 1 0 JJAFLO Nc1[nH+]c(Nc2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1C(=O)c1c(F)cccc1F ZINC000014945647 563006659 /nfs/dbraw/zinc/00/66/59/563006659.db2.gz GGKWBLVTSZVDLR-UHFFFAOYSA-N 1 2 480.496 4.717 1 0 JJAFLO Cn1c[nH+]cc1[C@](O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C ZINC000014955627 563007439 /nfs/dbraw/zinc/00/74/39/563007439.db2.gz HQGCUZWLQSVONB-VWLOTQADSA-N 1 2 479.367 4.654 1 0 JJAFLO COc1cc2[nH+]cn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000016052682 563012936 /nfs/dbraw/zinc/01/29/36/563012936.db2.gz UHCHLTQBLNUYRT-GFCCVEGCSA-N 1 2 457.939 4.997 1 0 in-vivo JJAFLO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)[N@H+](C)C1 ZINC000026378130 563026351 /nfs/dbraw/zinc/02/63/51/563026351.db2.gz WCTRXQHBTJKYNM-LJQANCHMSA-N 1 2 458.386 4.546 1 0 JJAFLO CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)[N@@H+](C)C1 ZINC000026378130 563026352 /nfs/dbraw/zinc/02/63/52/563026352.db2.gz WCTRXQHBTJKYNM-LJQANCHMSA-N 1 2 458.386 4.546 1 0 JJAFLO CC[C@H](C)c1[nH+]cc(/C=C/C(=O)OC)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568113 563069979 /nfs/dbraw/zinc/06/99/79/563069979.db2.gz TVPIGTRFTZDWSD-VMPCVLLUSA-N 1 2 450.379 4.884 1 0 JJAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(NC[C@H](O)c4cc(Cl)cc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703562 563074975 /nfs/dbraw/zinc/07/49/75/563074975.db2.gz OZKHBJNCGRDAAE-FQEVSTJZSA-N 1 2 495.370 4.865 1 0 JJAFLO Cc1ccc(C2=Nc3c(N)[nH+]cnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000029048957 563092788 /nfs/dbraw/zinc/09/27/88/563092788.db2.gz MDHJZTYSOIXDLA-UHFFFAOYSA-N 1 2 455.444 4.966 1 0 JJAFLO Cc1ccc(C2=Nc3c(N)nc[nH+]c3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000029048957 563092789 /nfs/dbraw/zinc/09/27/89/563092789.db2.gz MDHJZTYSOIXDLA-UHFFFAOYSA-N 1 2 455.444 4.966 1 0 JJAFLO Nc1nc(NC[C@H]2CCC[C@@H](CNS(=O)(=O)c3cccc4ccccc43)C2)[nH+]c2ccccc12 ZINC000038155734 563132543 /nfs/dbraw/zinc/13/25/43/563132543.db2.gz QJUVXCBSHSNNFD-RBUKOAKNSA-N 1 2 475.618 4.562 1 0 JJAFLO C[N@@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)C1 ZINC000038347684 563133954 /nfs/dbraw/zinc/13/39/54/563133954.db2.gz IISCUUOMDCMADJ-UHFFFAOYSA-N 1 2 451.773 4.536 1 0 JJAFLO C[N@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)C1 ZINC000038347684 563133955 /nfs/dbraw/zinc/13/39/55/563133955.db2.gz IISCUUOMDCMADJ-UHFFFAOYSA-N 1 2 451.773 4.536 1 0 JJAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c3ccccn32)CC1 ZINC000040421242 563141526 /nfs/dbraw/zinc/14/15/26/563141526.db2.gz DDENDOPZFCWBLW-UHFFFAOYSA-N 1 2 482.005 4.711 1 0 JJAFLO C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040640387 563147209 /nfs/dbraw/zinc/14/72/09/563147209.db2.gz WPIUGWPHZRJCKU-BGYMODNLSA-N 1 2 485.672 4.863 1 0 JJAFLO O=C1c2ccccc2[C@]([NH2+]C[C@H](O)c2cccc(O)c2)(c2ccccc2)N1Cc1ccccc1 ZINC000040764437 563148334 /nfs/dbraw/zinc/14/83/34/563148334.db2.gz FIGZJHXOQFBGAP-YTMVLYRLSA-N 1 2 450.538 4.573 1 0 JJAFLO COc1cc(C2=NO[C@]3(C2)CCCN([C@@H](C)c2ccc(F)cc2)C3=O)ccc1-n1c[nH+]c(C)c1 ZINC000043207681 563168873 /nfs/dbraw/zinc/16/88/73/563168873.db2.gz YURKUJLYRADTIH-QYBDOPJKSA-N 1 2 462.525 4.575 1 0 JJAFLO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)[nH+]1 ZINC000045194357 563177036 /nfs/dbraw/zinc/17/70/36/563177036.db2.gz YPUAPWSVEJJSPI-VWLOTQADSA-N 1 2 467.573 4.747 1 0 JJAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5ccncc5)c4)c3c[nH+]2)cc1OC ZINC000045227696 563180205 /nfs/dbraw/zinc/18/02/05/563180205.db2.gz XQVSBOSYGFOFCE-UHFFFAOYSA-N 1 2 480.528 4.962 1 0 JJAFLO COc1ccc(Nc2nc3[nH]cc(-c4cccc(NC(=O)Cc5cccnc5)c4)c3c[nH+]2)cc1OC ZINC000045323450 563188885 /nfs/dbraw/zinc/18/88/85/563188885.db2.gz KYLNFURAKZEXSI-UHFFFAOYSA-N 1 2 480.528 4.962 1 0 JJAFLO CN1CCN(S(=O)(=O)c2ccc3[nH+]ccc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CC1 ZINC000045335070 563189753 /nfs/dbraw/zinc/18/97/53/563189753.db2.gz OFFOTSUUJZMYEM-UHFFFAOYSA-N 1 2 474.586 4.707 1 0 JJAFLO OC[C@H](Cc1cn(Cc2cc(F)cc(F)c2)c[nH+]1)Nc1nccc(-c2cc3ccccc3s2)n1 ZINC000045353845 563192156 /nfs/dbraw/zinc/19/21/56/563192156.db2.gz QDIXDTILJLFZOH-NRFANRHFSA-N 1 2 477.540 4.897 1 0 JJAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@H+](Cc1cccn1-c1ncccn1)C2 ZINC000055120007 563205928 /nfs/dbraw/zinc/20/59/28/563205928.db2.gz PZEOLYOKWKISMG-UHFFFAOYSA-N 1 2 455.543 4.644 1 0 JJAFLO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@@H+](Cc1cccn1-c1ncccn1)C2 ZINC000055120007 563205929 /nfs/dbraw/zinc/20/59/29/563205929.db2.gz PZEOLYOKWKISMG-UHFFFAOYSA-N 1 2 455.543 4.644 1 0 JJAFLO