smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1nccn1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1 ZINC000001494455 561676539 /nfs/dbraw/zinc/67/65/39/561676539.db2.gz IBHNCZUUOXCFBP-UHFFFAOYSA-N 1 2 563.544 3.420 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817077 561683006 /nfs/dbraw/zinc/68/30/06/561683006.db2.gz QADVLLAVDNVSTJ-HKBOAZHASA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817077 561683004 /nfs/dbraw/zinc/68/30/04/561683004.db2.gz QADVLLAVDNVSTJ-HKBOAZHASA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000003817077 561683002 /nfs/dbraw/zinc/68/30/02/561683002.db2.gz QADVLLAVDNVSTJ-HKBOAZHASA-N 1 2 515.586 3.057 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000003914282 561684391 /nfs/dbraw/zinc/68/43/91/561684391.db2.gz NQXSBCTYTMQGGJ-ICAZUDSDSA-N 1 2 689.854 3.466 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000003914282 561684390 /nfs/dbraw/zinc/68/43/90/561684390.db2.gz NQXSBCTYTMQGGJ-ICAZUDSDSA-N 1 2 689.854 3.466 1 0 KGAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000003914690 561684563 /nfs/dbraw/zinc/68/45/63/561684563.db2.gz NDENPPYDSJTEJR-MYHRABSESA-N 1 2 654.809 3.230 1 0 KGAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000003914690 561684561 /nfs/dbraw/zinc/68/45/61/561684561.db2.gz NDENPPYDSJTEJR-MYHRABSESA-N 1 2 654.809 3.230 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C1=O)C2 ZINC000003915912 561684926 /nfs/dbraw/zinc/68/49/26/561684926.db2.gz ULDLMDSZWNDNIE-WEVHYVHOSA-N 1 2 565.740 3.377 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](Cc3c[nH+]c[nH]3)C1=O)C2 ZINC000003915912 561684924 /nfs/dbraw/zinc/68/49/24/561684924.db2.gz ULDLMDSZWNDNIE-WEVHYVHOSA-N 1 2 565.740 3.377 1 0 KGAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc2ccccc2[nH]1 ZINC000003922690 561686046 /nfs/dbraw/zinc/68/60/46/561686046.db2.gz WOVROQCAJRMPKP-MNUOIFNESA-N 1 2 523.678 3.455 1 0 KGAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc2ccccc2[nH]1 ZINC000003922690 561686045 /nfs/dbraw/zinc/68/60/45/561686045.db2.gz WOVROQCAJRMPKP-MNUOIFNESA-N 1 2 523.678 3.455 1 0 KGAFLO CC(C)CNC(=S)N1CCN(c2ccc(N(Cc3c[nH]c[nH+]3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000003943485 561689515 /nfs/dbraw/zinc/68/95/15/561689515.db2.gz FFOXTNPFGAFLFN-UHFFFAOYSA-N 1 2 512.705 3.458 1 0 KGAFLO CC(C)CNC(=S)N1CCN(c2ccc(N(Cc3c[nH+]c[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000003943485 561689513 /nfs/dbraw/zinc/68/95/13/561689513.db2.gz FFOXTNPFGAFLFN-UHFFFAOYSA-N 1 2 512.705 3.458 1 0 KGAFLO CCCS(=O)(=O)N1CCC([NH+]2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000003985867 561692737 /nfs/dbraw/zinc/69/27/37/561692737.db2.gz DXOIECNJJMTINR-UHFFFAOYSA-N 1 2 550.699 3.296 1 0 KGAFLO C[N@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Cl)c2O)CC1 ZINC000003989344 561693209 /nfs/dbraw/zinc/69/32/09/561693209.db2.gz DWGOCGSWVMAWCI-UHFFFAOYSA-N 1 2 525.414 3.108 1 0 KGAFLO C[N@@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Cl)c2O)CC1 ZINC000003989344 561693207 /nfs/dbraw/zinc/69/32/07/561693207.db2.gz DWGOCGSWVMAWCI-UHFFFAOYSA-N 1 2 525.414 3.108 1 0 KGAFLO Cn1c(Cc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(N(CC(=O)[O-])S(=O)(=O)c3cccc4cccnc43)ccc21 ZINC000006183085 561702662 /nfs/dbraw/zinc/70/26/62/561702662.db2.gz SAMMRXPDTIIEMS-UHFFFAOYSA-N 1 2 528.594 3.276 1 0 KGAFLO CCOC(=O)c1sc(Nc2nc3c(c(N4CC[NH2+]CC4)n2)CCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000006745282 561703217 /nfs/dbraw/zinc/70/32/17/561703217.db2.gz JJEXCEHCSSBKLS-UHFFFAOYSA-N 1 2 569.688 3.160 1 0 KGAFLO CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)CC2)cc1 ZINC000013444732 561713055 /nfs/dbraw/zinc/71/30/55/561713055.db2.gz UFCWZCWTDINVOS-HSZRJFAPSA-N 1 2 505.656 3.248 1 0 KGAFLO Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1 ZINC000013560663 561719736 /nfs/dbraw/zinc/71/97/36/561719736.db2.gz RTDKCBFGVNJKCZ-UHFFFAOYSA-N 1 2 524.714 3.166 1 0 KGAFLO CCCCc1[nH+]cc(C=C2C(=O)N(CCCC)C(=O)N2Cc2nn[nH]n2)n1Cc1ccc(C(=O)OC)cc1 ZINC000013743390 561726494 /nfs/dbraw/zinc/72/64/94/561726494.db2.gz SKNMDFCVYBECQT-STZFKDTASA-N 1 2 520.594 3.179 1 0 KGAFLO O=C(C[N@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000013804541 561731140 /nfs/dbraw/zinc/73/11/40/561731140.db2.gz LGIFDRMRYOXUCN-YGPDHOBYSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000013804541 561731138 /nfs/dbraw/zinc/73/11/38/561731138.db2.gz LGIFDRMRYOXUCN-YGPDHOBYSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000013804543 561731126 /nfs/dbraw/zinc/73/11/26/561731126.db2.gz LGIFDRMRYOXUCN-XSBVVTFOSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000013804543 561731125 /nfs/dbraw/zinc/73/11/25/561731125.db2.gz LGIFDRMRYOXUCN-XSBVVTFOSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000013804546 561731199 /nfs/dbraw/zinc/73/11/99/561731199.db2.gz LGIFDRMRYOXUCN-DURWQBQJSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000013804546 561731198 /nfs/dbraw/zinc/73/11/98/561731198.db2.gz LGIFDRMRYOXUCN-DURWQBQJSA-N 1 2 522.646 3.031 1 0 KGAFLO COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1 ZINC000014209292 561737710 /nfs/dbraw/zinc/73/77/10/561737710.db2.gz YTROODQMIJTPAZ-ZLESDFJESA-N 1 2 634.724 3.227 1 0 KGAFLO O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000014210921 561737978 /nfs/dbraw/zinc/73/79/78/561737978.db2.gz DVMCMTVFXINJGW-IRXDYDNUSA-N 1 2 519.911 3.415 1 0 in-vitro KGAFLO O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000014210921 561737977 /nfs/dbraw/zinc/73/79/77/561737977.db2.gz DVMCMTVFXINJGW-IRXDYDNUSA-N 1 2 519.911 3.415 1 0 in-vitro KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](Cc3c[nH]c[nH+]3)C1=O)C2 ZINC000014285470 561738993 /nfs/dbraw/zinc/73/89/93/561738993.db2.gz ULDLMDSZWNDNIE-GVVNTEAZSA-N 1 2 565.740 3.377 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](Cc3c[nH+]c[nH]3)C1=O)C2 ZINC000014285470 561738991 /nfs/dbraw/zinc/73/89/91/561738991.db2.gz ULDLMDSZWNDNIE-GVVNTEAZSA-N 1 2 565.740 3.377 1 0 KGAFLO CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N@H+]2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942864 561740239 /nfs/dbraw/zinc/74/02/39/561740239.db2.gz NYGTUPVXRQEYFU-QWZPYLIWSA-N 1 2 609.855 3.007 1 0 KGAFLO CC(C)[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N@@H+]2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942864 561740238 /nfs/dbraw/zinc/74/02/38/561740238.db2.gz NYGTUPVXRQEYFU-QWZPYLIWSA-N 1 2 609.855 3.007 1 0 KGAFLO CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N@H+]2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942866 561740250 /nfs/dbraw/zinc/74/02/50/561740250.db2.gz NYGTUPVXRQEYFU-GSYGMJNASA-N 1 2 609.855 3.007 1 0 KGAFLO CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[N@@H+]2C[C@H]3CCS[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000014942866 561740248 /nfs/dbraw/zinc/74/02/48/561740248.db2.gz NYGTUPVXRQEYFU-GSYGMJNASA-N 1 2 609.855 3.007 1 0 KGAFLO CCNc1ccc[nH+]c1N(CC)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 ZINC000014943521 561741915 /nfs/dbraw/zinc/74/19/15/561741915.db2.gz ORMVNOAVWATWEE-UHFFFAOYSA-N 1 2 568.748 3.030 1 0 KGAFLO CCN(c1[nH+]cccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 ZINC000014943525 561741908 /nfs/dbraw/zinc/74/19/08/561741908.db2.gz KNRHBEZSQPGTIN-UHFFFAOYSA-N 1 2 582.775 3.418 1 0 KGAFLO O=C(N[C@@H]1C[NH2+]C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1 ZINC000014944173 561742371 /nfs/dbraw/zinc/74/23/71/561742371.db2.gz RYJIUYPHHDCWNM-YIXXDRMTSA-N 1 2 618.639 3.404 1 0 KGAFLO O=C(/C=C/C(=O)Nc1cc2c(cn1)ncnc2Nc1cccc(Br)c1)NCCCn1cc[nH+]c1 ZINC000014944692 561742601 /nfs/dbraw/zinc/74/26/01/561742601.db2.gz RCQQOUGGIYVAKT-AATRIKPKSA-N 1 2 521.379 3.429 1 0 KGAFLO Cc1cc(C(=O)NCC[NH+]2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000014944872 561742683 /nfs/dbraw/zinc/74/26/83/561742683.db2.gz VZVRWQGDDKSERZ-LGMDPLHJSA-N 1 2 539.999 3.228 1 0 KGAFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(Br)cc2)Cc2ccccn2)c1 ZINC000014952252 561746295 /nfs/dbraw/zinc/74/62/95/561746295.db2.gz WJNQCZYLIZZQGJ-UHFFFAOYSA-N 1 2 544.479 3.209 1 0 KGAFLO CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000014956363 561747614 /nfs/dbraw/zinc/74/76/14/561747614.db2.gz FAZWUAVXVGSQEM-UHFFFAOYSA-N 1 2 530.677 3.055 1 0 KGAFLO Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000016052403 561753874 /nfs/dbraw/zinc/75/38/74/561753874.db2.gz XDDOZTWMJWWMBF-KYJUHHDHSA-N 1 2 591.759 3.273 1 0 in-vitro KGAFLO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCOCC3)cnn2-c2ccc(F)cc2)CC1 ZINC000020575563 561758749 /nfs/dbraw/zinc/75/87/49/561758749.db2.gz KQHOHEQLPZTLKW-UHFFFAOYSA-N 1 2 501.603 3.188 1 0 KGAFLO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC[NH+]3CCOCC3)cnn2-c2cccc(F)c2)CC1 ZINC000020576103 561758632 /nfs/dbraw/zinc/75/86/32/561758632.db2.gz IQCBZDVUMHTDFF-UHFFFAOYSA-N 1 2 501.603 3.188 1 0 KGAFLO CCS(=O)(=O)N1CCC([N@H+]2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1 ZINC000022453881 561759385 /nfs/dbraw/zinc/75/93/85/561759385.db2.gz PRVQAJVZMNEHKT-RTWAWAEBSA-N 1 2 563.742 3.129 1 0 KGAFLO CCS(=O)(=O)N1CCC([N@@H+]2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1 ZINC000022453881 561759383 /nfs/dbraw/zinc/75/93/83/561759383.db2.gz PRVQAJVZMNEHKT-RTWAWAEBSA-N 1 2 563.742 3.129 1 0 KGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4cc(C)nc5ccccc54)CC3)ccc2s1 ZINC000022932407 561760248 /nfs/dbraw/zinc/76/02/48/561760248.db2.gz IIIAAMCKBYJVOM-HXUWFJFHSA-N 1 2 505.644 3.457 1 0 KGAFLO COc1ccc(C(c2ccc(OC)cc2)[NH+]2CCN(C[C@@H](O)CSc3ncnc4[nH]cnc43)CC2)cc1 ZINC000022935769 561760673 /nfs/dbraw/zinc/76/06/73/561760673.db2.gz CRCYMWHSZPNBNH-OAQYLSRUSA-N 1 2 520.659 3.230 1 0 KGAFLO COc1ccc(C(c2ccc(OC)cc2)N2CC[NH+](C[C@@H](O)CSc3ncnc4[nH]cnc43)CC2)cc1 ZINC000022935769 561760671 /nfs/dbraw/zinc/76/06/71/561760671.db2.gz CRCYMWHSZPNBNH-OAQYLSRUSA-N 1 2 520.659 3.230 1 0 KGAFLO COc1ccc(C(c2ccc(OC)cc2)[NH+]2CCN(C[C@H](O)CSc3ncnc4[nH]cnc43)CC2)cc1 ZINC000022935773 561760583 /nfs/dbraw/zinc/76/05/83/561760583.db2.gz CRCYMWHSZPNBNH-NRFANRHFSA-N 1 2 520.659 3.230 1 0 KGAFLO COc1ccc(C(c2ccc(OC)cc2)N2CC[NH+](C[C@H](O)CSc3ncnc4[nH]cnc43)CC2)cc1 ZINC000022935773 561760580 /nfs/dbraw/zinc/76/05/80/561760580.db2.gz CRCYMWHSZPNBNH-NRFANRHFSA-N 1 2 520.659 3.230 1 0 KGAFLO CCN(C[C@@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2[nH]cnc21 ZINC000022935813 561760648 /nfs/dbraw/zinc/76/06/48/561760648.db2.gz VOUVNDMJFACZAW-QHCPKHFHSA-N 1 2 507.589 3.226 1 0 KGAFLO CCN(C[C@H](O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ncnc2[nH]cnc21 ZINC000022935816 561760628 /nfs/dbraw/zinc/76/06/28/561760628.db2.gz VOUVNDMJFACZAW-HSZRJFAPSA-N 1 2 507.589 3.226 1 0 KGAFLO COc1ccc2cccc(CCNC(=O)CN3CC[NH+](Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 ZINC000022937502 561760753 /nfs/dbraw/zinc/76/07/53/561760753.db2.gz AUINWEDCFOHWTR-UHFFFAOYSA-N 1 2 507.631 3.351 1 0 KGAFLO COc1ccc2cccc(CCNC(=O)C[NH+]3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 ZINC000022937502 561760751 /nfs/dbraw/zinc/76/07/51/561760751.db2.gz AUINWEDCFOHWTR-UHFFFAOYSA-N 1 2 507.631 3.351 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000024745003 561762433 /nfs/dbraw/zinc/76/24/33/561762433.db2.gz SZBHQQIIGORYND-ADLFWFRXSA-N 1 2 543.093 3.051 1 0 in-vitro KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000024745003 561762432 /nfs/dbraw/zinc/76/24/32/561762432.db2.gz SZBHQQIIGORYND-ADLFWFRXSA-N 1 2 543.093 3.051 1 0 in-vitro KGAFLO COc1ccc(OC[C@@H](O)C[NH+]2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000026161919 561768701 /nfs/dbraw/zinc/76/87/01/561768701.db2.gz QSWVZGWTRXSHTG-LBNVMWSVSA-N 1 2 507.606 3.249 1 0 KGAFLO COc1ccc(OC[C@H](O)C[NH+]2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000026161927 561768664 /nfs/dbraw/zinc/76/86/64/561768664.db2.gz QSWVZGWTRXSHTG-LEAFIULHSA-N 1 2 507.606 3.249 1 0 KGAFLO COc1ccc(OC[C@@H](O)C[NH+]2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000026161934 561768716 /nfs/dbraw/zinc/76/87/16/561768716.db2.gz QSWVZGWTRXSHTG-LSYYVWMOSA-N 1 2 507.606 3.249 1 0 KGAFLO COc1ccc(OC[C@H](O)C[NH+]2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000026161942 561768705 /nfs/dbraw/zinc/76/87/05/561768705.db2.gz QSWVZGWTRXSHTG-NAKRPHOHSA-N 1 2 507.606 3.249 1 0 KGAFLO COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N2CC[NH+](C[C@@H](O)COc3ccc(OC)cc3)CC2)cc1 ZINC000026167167 561769309 /nfs/dbraw/zinc/76/93/09/561769309.db2.gz WRQKIBZLCJGIMW-IRPSRAIASA-N 1 2 537.632 3.258 1 0 KGAFLO COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N2CC[NH+](C[C@@H](O)COc3ccc(OC)cc3)CC2)cc1 ZINC000026167172 561769338 /nfs/dbraw/zinc/76/93/38/561769338.db2.gz WRQKIBZLCJGIMW-VAVYLYDRSA-N 1 2 537.632 3.258 1 0 KGAFLO COc1ccc(CNC(=O)[C@H](c2ccc(F)cc2)N2CC[NH+](C[C@H](O)COc3ccc(OC)cc3)CC2)cc1 ZINC000026167178 561769361 /nfs/dbraw/zinc/76/93/61/561769361.db2.gz WRQKIBZLCJGIMW-SVEHJYQDSA-N 1 2 537.632 3.258 1 0 KGAFLO COc1ccc(CNC(=O)[C@@H](c2ccc(F)cc2)N2CC[NH+](C[C@H](O)COc3ccc(OC)cc3)CC2)cc1 ZINC000026167183 561769298 /nfs/dbraw/zinc/76/92/98/561769298.db2.gz WRQKIBZLCJGIMW-ABYGYWHVSA-N 1 2 537.632 3.258 1 0 KGAFLO Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4F)cn3C)cc2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026169216 561769723 /nfs/dbraw/zinc/76/97/23/561769723.db2.gz ZVHQATXMFGJXIH-UHFFFAOYSA-N 1 2 633.656 3.461 1 0 KGAFLO C[NH+]1CCN(c2nc3cc(Cl)cc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3nc2N2CC[NH+](C)CC2)CC1 ZINC000026170104 561769793 /nfs/dbraw/zinc/76/97/93/561769793.db2.gz JWQOORUAVDWGIY-UHFFFAOYSA-N 1 2 550.516 3.241 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)c[nH]3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026171349 561770019 /nfs/dbraw/zinc/77/00/19/561770019.db2.gz IKRBMWBGZZDEFY-UHFFFAOYSA-N 1 2 627.127 3.226 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)c[nH]2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026171628 561770026 /nfs/dbraw/zinc/77/00/26/561770026.db2.gz SQYDTKOMMYRVPW-UHFFFAOYSA-N 1 2 627.127 3.226 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3sccc3Cl)cn2C)cc1C(=O)Nc1c[nH]c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000026171633 561769966 /nfs/dbraw/zinc/76/99/66/561769966.db2.gz ZULSIPUTXYXNIJ-UHFFFAOYSA-N 1 2 627.127 3.226 1 0 KGAFLO Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5cc6c(cc5cn4)OCO6)cn3C)cc2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026172253 561770160 /nfs/dbraw/zinc/77/01/60/561770160.db2.gz WEXODFCBOKFIBD-UHFFFAOYSA-N 1 2 692.733 3.459 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)c[nH]3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026175650 561770830 /nfs/dbraw/zinc/77/08/30/561770830.db2.gz FHNFGLSABPLDDS-UHFFFAOYSA-N 1 2 637.701 3.059 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026176144 561770872 /nfs/dbraw/zinc/77/08/72/561770872.db2.gz YFAVOKIBWJGPJK-UHFFFAOYSA-N 1 2 651.728 3.069 1 0 KGAFLO CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CSCCC[C@H](C[NH+]2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O ZINC000026180563 561771574 /nfs/dbraw/zinc/77/15/74/561771574.db2.gz YTDCLZOYDJEJQM-HXBJCGEWSA-N 1 2 723.999 3.131 1 0 KGAFLO CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCCC[C@H](C[NH+]2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O ZINC000026180566 561771633 /nfs/dbraw/zinc/77/16/33/561771633.db2.gz YTDCLZOYDJEJQM-DSSMMGBBSA-N 1 2 723.999 3.131 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)c[nH]2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026181803 561771809 /nfs/dbraw/zinc/77/18/09/561771809.db2.gz SSTSKWKTDNGUIG-UHFFFAOYSA-N 1 2 637.701 3.059 1 0 KGAFLO Cn1cnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026247295 561773477 /nfs/dbraw/zinc/77/34/77/561773477.db2.gz URFMEBBTUNNWQS-LJWNLINESA-N 1 2 668.865 3.310 1 0 KGAFLO Cn1cnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026247295 561773476 /nfs/dbraw/zinc/77/34/76/561773476.db2.gz URFMEBBTUNNWQS-LJWNLINESA-N 1 2 668.865 3.310 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1 ZINC000026256882 561775013 /nfs/dbraw/zinc/77/50/13/561775013.db2.gz ZNAABLJFGKCLPX-HJOGWXRNSA-N 1 2 554.754 3.409 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1 ZINC000026256882 561775010 /nfs/dbraw/zinc/77/50/10/561775010.db2.gz ZNAABLJFGKCLPX-HJOGWXRNSA-N 1 2 554.754 3.409 1 0 KGAFLO CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1 ZINC000026256889 561774943 /nfs/dbraw/zinc/77/49/43/561774943.db2.gz ZNAABLJFGKCLPX-VXNXHJTFSA-N 1 2 554.754 3.409 1 0 KGAFLO CC(C)(C)OC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C1CCCCC1 ZINC000026256889 561774941 /nfs/dbraw/zinc/77/49/41/561774941.db2.gz ZNAABLJFGKCLPX-VXNXHJTFSA-N 1 2 554.754 3.409 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C ZINC000026257238 561775043 /nfs/dbraw/zinc/77/50/43/561775043.db2.gz GYCBDZKROMUPOU-KRCBVYEFSA-N 1 2 659.894 3.240 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C ZINC000026257238 561775041 /nfs/dbraw/zinc/77/50/41/561775041.db2.gz GYCBDZKROMUPOU-KRCBVYEFSA-N 1 2 659.894 3.240 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C ZINC000026258053 561775115 /nfs/dbraw/zinc/77/51/15/561775115.db2.gz BYZVEFKGXBGMQU-KRCBVYEFSA-N 1 2 691.892 3.186 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C ZINC000026258053 561775113 /nfs/dbraw/zinc/77/51/13/561775113.db2.gz BYZVEFKGXBGMQU-KRCBVYEFSA-N 1 2 691.892 3.186 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026260410 561775444 /nfs/dbraw/zinc/77/54/44/561775444.db2.gz HEVRJSCSSRQFER-AUAHOFGGSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026260410 561775442 /nfs/dbraw/zinc/77/54/42/561775442.db2.gz HEVRJSCSSRQFER-AUAHOFGGSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026260416 561775496 /nfs/dbraw/zinc/77/54/96/561775496.db2.gz HEVRJSCSSRQFER-CRNKYVSFSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026260416 561775494 /nfs/dbraw/zinc/77/54/94/561775494.db2.gz HEVRJSCSSRQFER-CRNKYVSFSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026261938 561775586 /nfs/dbraw/zinc/77/55/86/561775586.db2.gz HEVRJSCSSRQFER-DZUOILHNSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026261938 561775585 /nfs/dbraw/zinc/77/55/85/561775585.db2.gz HEVRJSCSSRQFER-DZUOILHNSA-N 1 2 661.866 3.212 1 0 KGAFLO COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1 ZINC000026264106 561776082 /nfs/dbraw/zinc/77/60/82/561776082.db2.gz PXLPJESVINIZQF-KRCBVYEFSA-N 1 2 691.892 3.221 1 0 KGAFLO COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1 ZINC000026264106 561776081 /nfs/dbraw/zinc/77/60/81/561776081.db2.gz PXLPJESVINIZQF-KRCBVYEFSA-N 1 2 691.892 3.221 1 0 KGAFLO COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCC[NH+]3CCOCC3)c2)cc1 ZINC000026274369 561777895 /nfs/dbraw/zinc/77/78/95/561777895.db2.gz OYYTVRHUXDYSDJ-KXQOOQHDSA-N 1 2 704.773 3.253 1 0 KGAFLO COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)c(OC)c(OCC[NH+]3CCOCC3)c2)cc1 ZINC000026274379 561777904 /nfs/dbraw/zinc/77/79/04/561777904.db2.gz OYYTVRHUXDYSDJ-LHEWISCISA-N 1 2 704.773 3.253 1 0 KGAFLO CC(C)(C)OC(=O)NCCNC(=O)c1ccc(C[NH+]2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1 ZINC000026274525 561777902 /nfs/dbraw/zinc/77/79/02/561777902.db2.gz ATASHSHAGAFYFH-UHFFFAOYSA-N 1 2 613.719 3.384 1 0 KGAFLO COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000026277834 561778592 /nfs/dbraw/zinc/77/85/92/561778592.db2.gz XAJHFOTXBBAOCU-DIPNUNPCSA-N 1 2 674.747 3.244 1 0 KGAFLO COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCC[NH+]3CCOCC3)c2)cc1 ZINC000026277841 561778559 /nfs/dbraw/zinc/77/85/59/561778559.db2.gz XAJHFOTXBBAOCU-QNGWXLTQSA-N 1 2 674.747 3.244 1 0 KGAFLO CCCc1cc(C[N@H+]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026376157 561782050 /nfs/dbraw/zinc/78/20/50/561782050.db2.gz IKGHVIFRTXJEFY-WWPLQOFTSA-N 1 2 685.932 3.345 1 0 KGAFLO CCCc1cc(C[N@@H+]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1 ZINC000026376157 561782049 /nfs/dbraw/zinc/78/20/49/561782049.db2.gz IKGHVIFRTXJEFY-WWPLQOFTSA-N 1 2 685.932 3.345 1 0 KGAFLO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1 ZINC000026382278 561783584 /nfs/dbraw/zinc/78/35/84/561783584.db2.gz QFRBODJINASZPA-WTOCPUKLSA-N 1 2 668.880 3.048 1 0 KGAFLO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1 ZINC000026382278 561783582 /nfs/dbraw/zinc/78/35/82/561783582.db2.gz QFRBODJINASZPA-WTOCPUKLSA-N 1 2 668.880 3.048 1 0 KGAFLO CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000026383346 561783672 /nfs/dbraw/zinc/78/36/72/561783672.db2.gz ZACPDYCGVHRZQB-LICLKQGHSA-N 1 2 567.733 3.315 1 0 KGAFLO CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000026385301 561784226 /nfs/dbraw/zinc/78/42/26/561784226.db2.gz CIAYTLSNZSGEEC-LICLKQGHSA-N 1 2 553.706 3.273 1 0 KGAFLO CC(C)(C)OC(=O)CCN1CC[NH+](C[C@@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026481622 561791766 /nfs/dbraw/zinc/79/17/66/561791766.db2.gz YJSLABJYIOQSLO-XMMPIXPASA-N 1 2 535.645 3.117 1 0 KGAFLO CC(C)(C)OC(=O)CCN1CC[NH+](C[C@H]2CN(c3ccc(C(=N)NC(=O)c4ccccc4)cc3)C(=O)O2)CC1 ZINC000026481629 561791760 /nfs/dbraw/zinc/79/17/60/561791760.db2.gz YJSLABJYIOQSLO-DEOSSOPVSA-N 1 2 535.645 3.117 1 0 KGAFLO CCOC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026502610 561795900 /nfs/dbraw/zinc/79/59/00/561795900.db2.gz IREHWUXZKDMUOW-DTXPUJKBSA-N 1 2 611.699 3.265 1 0 KGAFLO CCOC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026502610 561795898 /nfs/dbraw/zinc/79/58/98/561795898.db2.gz IREHWUXZKDMUOW-DTXPUJKBSA-N 1 2 611.699 3.265 1 0 KGAFLO NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000026567548 561797358 /nfs/dbraw/zinc/79/73/58/561797358.db2.gz WAWQJNZIPICEBB-CPCREDONSA-N 1 2 660.735 3.150 1 0 KGAFLO NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000026567548 561797356 /nfs/dbraw/zinc/79/73/56/561797356.db2.gz WAWQJNZIPICEBB-CPCREDONSA-N 1 2 660.735 3.150 1 0 KGAFLO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCN(C(=O)CCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1 ZINC000026576900 561800690 /nfs/dbraw/zinc/80/06/90/561800690.db2.gz ACMAMEZWCWXTFB-UHFFFAOYSA-N 1 2 632.183 3.210 1 0 KGAFLO CCOCCCNc1snc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1Cl ZINC000026576970 561800849 /nfs/dbraw/zinc/80/08/49/561800849.db2.gz FHUPQASNXHODNO-UHFFFAOYSA-N 1 2 743.291 3.469 1 0 KGAFLO O[C@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(CC(c2ccccc2)c2ccccc2)CC1 ZINC000026577222 561801193 /nfs/dbraw/zinc/80/11/93/561801193.db2.gz XFHRVXXUEWPVFC-SANMLTNESA-N 1 2 507.642 3.428 1 0 KGAFLO O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)C[NH+]1CCN(CC(c2ccccc2)c2ccccc2)CC1 ZINC000026577223 561801292 /nfs/dbraw/zinc/80/12/92/561801292.db2.gz XFHRVXXUEWPVFC-AREMUKBSSA-N 1 2 507.642 3.428 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCC5CC5)c4Cl)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026577501 561801794 /nfs/dbraw/zinc/80/17/94/561801794.db2.gz LHTKMEGKNZOTLL-UHFFFAOYSA-N 1 2 711.249 3.453 1 0 KGAFLO COc1cccc(-c2cc(C[NH+]3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)c1 ZINC000026578706 561803649 /nfs/dbraw/zinc/80/36/49/561803649.db2.gz OREXFCFXJSNMOW-QHCPKHFHSA-N 1 2 523.565 3.273 1 0 KGAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026579221 561804348 /nfs/dbraw/zinc/80/43/48/561804348.db2.gz KYLFHZFJVNTNBR-QFIPXVFZSA-N 1 2 511.529 3.403 1 0 KGAFLO COc1cc(OC)c(C(=O)CCCC[NH+]2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccccc1Cl ZINC000026580126 561805471 /nfs/dbraw/zinc/80/54/71/561805471.db2.gz KOBODZSCPVRLNE-UHFFFAOYSA-N 1 2 579.075 3.185 1 0 KGAFLO COc1cc(OC)c(C(=O)CCCC[NH+]2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000026580329 561805752 /nfs/dbraw/zinc/80/57/52/561805752.db2.gz MXBFJEVFDKAGHE-UHFFFAOYSA-N 1 2 579.075 3.185 1 0 KGAFLO COc1ccc(-c2cc(C[NH+]3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)cc1OC ZINC000026649927 561808190 /nfs/dbraw/zinc/80/81/90/561808190.db2.gz NPPRRLASUASJMN-QFIPXVFZSA-N 1 2 553.591 3.281 1 0 KGAFLO CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651786 561808471 /nfs/dbraw/zinc/80/84/71/561808471.db2.gz NQXSBCTYTMQGGJ-BSRAHXRFSA-N 1 2 689.854 3.466 1 0 KGAFLO CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651786 561808469 /nfs/dbraw/zinc/80/84/69/561808469.db2.gz NQXSBCTYTMQGGJ-BSRAHXRFSA-N 1 2 689.854 3.466 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651793 561808607 /nfs/dbraw/zinc/80/86/07/561808607.db2.gz NQXSBCTYTMQGGJ-IYGIBWMDSA-N 1 2 689.854 3.466 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651793 561808606 /nfs/dbraw/zinc/80/86/06/561808606.db2.gz NQXSBCTYTMQGGJ-IYGIBWMDSA-N 1 2 689.854 3.466 1 0 KGAFLO CCCS(=O)(=O)N1CCC([NH+]2CCC(C(=O)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000026652519 561808613 /nfs/dbraw/zinc/80/86/13/561808613.db2.gz ZRYMTLRWCQSPFP-UHFFFAOYSA-N 1 2 562.710 3.347 1 0 KGAFLO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1n[nH]c(=O)[nH]1)[C@@H]2c1ccccc1 ZINC000026655539 561809189 /nfs/dbraw/zinc/80/91/89/561809189.db2.gz LSRPAIIWDVLKSE-SEIFXHLTSA-N 1 2 556.549 3.381 1 0 KGAFLO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1n[nH]c(=O)[nH]1)[C@@H]2c1ccccc1 ZINC000026655539 561809188 /nfs/dbraw/zinc/80/91/88/561809188.db2.gz LSRPAIIWDVLKSE-SEIFXHLTSA-N 1 2 556.549 3.381 1 0 KGAFLO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1n[nH]c(=O)[nH]1)[C@@H]2c1ccccc1 ZINC000026655544 561809286 /nfs/dbraw/zinc/80/92/86/561809286.db2.gz LSRPAIIWDVLKSE-CFRFINDLSA-N 1 2 556.549 3.381 1 0 KGAFLO COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1n[nH]c(=O)[nH]1)[C@@H]2c1ccccc1 ZINC000026655544 561809285 /nfs/dbraw/zinc/80/92/85/561809285.db2.gz LSRPAIIWDVLKSE-CFRFINDLSA-N 1 2 556.549 3.381 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026666755 561811436 /nfs/dbraw/zinc/81/14/36/561811436.db2.gz SGZKFBCCMDSJAH-ZBCLOIOMSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026666755 561811434 /nfs/dbraw/zinc/81/14/34/561811434.db2.gz SGZKFBCCMDSJAH-ZBCLOIOMSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026668808 561811942 /nfs/dbraw/zinc/81/19/42/561811942.db2.gz ARFWEJPKRPPMNX-ZBCLOIOMSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000026668808 561811940 /nfs/dbraw/zinc/81/19/40/561811940.db2.gz ARFWEJPKRPPMNX-ZBCLOIOMSA-N 1 2 649.783 3.145 1 0 KGAFLO CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 ZINC000026672475 561812895 /nfs/dbraw/zinc/81/28/95/561812895.db2.gz OBDCVYACZSZHHK-XGFVCYCPSA-N 1 2 732.923 3.493 1 0 KGAFLO CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 ZINC000026672475 561812894 /nfs/dbraw/zinc/81/28/94/561812894.db2.gz OBDCVYACZSZHHK-XGFVCYCPSA-N 1 2 732.923 3.493 1 0 KGAFLO CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCn4cc[nH+]c4)cc(=O)oc3c2C)OC1(C)C ZINC000026727508 561816118 /nfs/dbraw/zinc/81/61/18/561816118.db2.gz VZNAUHRRNFIANB-REEOSCTQSA-N 1 2 567.595 3.129 1 0 KGAFLO CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(Cn4cc[nH+]c4)cc(=O)oc3c2C)OC1(C)C ZINC000026733813 561817068 /nfs/dbraw/zinc/81/70/68/561817068.db2.gz JKWCEJPHEURABQ-POHJQOBCSA-N 1 2 537.569 3.098 1 0 KGAFLO CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026741927 561818227 /nfs/dbraw/zinc/81/82/27/561818227.db2.gz HSMOPCIGLSCZAN-LQLDJECCSA-N 1 2 708.947 3.317 1 0 KGAFLO CC(=O)N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026741927 561818225 /nfs/dbraw/zinc/81/82/25/561818225.db2.gz HSMOPCIGLSCZAN-LQLDJECCSA-N 1 2 708.947 3.317 1 0 KGAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@@H](O)CNC(=O)Cc1ccccc1 ZINC000026836038 561824327 /nfs/dbraw/zinc/82/43/27/561824327.db2.gz HXPHDFNBCJDCQB-DPWMVYLFSA-N 1 2 721.924 3.287 1 0 KGAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CNC(=O)Cc1ccccc1 ZINC000026836042 561824404 /nfs/dbraw/zinc/82/44/04/561824404.db2.gz HXPHDFNBCJDCQB-AVVHONGESA-N 1 2 721.924 3.287 1 0 KGAFLO COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC[NH+](C)C)c3c2OC(F)F)CC1 ZINC000026837137 561824790 /nfs/dbraw/zinc/82/47/90/561824790.db2.gz KSWXJPLKLVZJIR-UHFFFAOYSA-N 1 2 534.535 3.337 1 0 KGAFLO CC(C)CNC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000026837898 561824920 /nfs/dbraw/zinc/82/49/20/561824920.db2.gz VASWCZNNYHXDLS-DQKWKFQLSA-N 1 2 687.907 3.091 1 0 KGAFLO CC(C)CNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000026842420 561825968 /nfs/dbraw/zinc/82/59/68/561825968.db2.gz VASWCZNNYHXDLS-RKSPLQEMSA-N 1 2 687.907 3.091 1 0 KGAFLO CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)NCC[NH+]3CCOCC3)c1Cl)S2(=O)=O ZINC000026966947 561830030 /nfs/dbraw/zinc/83/00/30/561830030.db2.gz UPSHVUWLOJPAAX-UHFFFAOYSA-N 1 2 556.468 3.360 1 0 KGAFLO Cc1nn(C)c2ncc(C[N@H+]3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12 ZINC000027075134 561834017 /nfs/dbraw/zinc/83/40/17/561834017.db2.gz JZVBSCXBZJRRCG-CQOVWVSHSA-N 1 2 681.882 3.062 1 0 KGAFLO Cc1nn(C)c2ncc(C[N@@H+]3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12 ZINC000027075134 561834016 /nfs/dbraw/zinc/83/40/16/561834016.db2.gz JZVBSCXBZJRRCG-CQOVWVSHSA-N 1 2 681.882 3.062 1 0 KGAFLO Cc1ccc(CN2CC[N@@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027076478 561834233 /nfs/dbraw/zinc/83/42/33/561834233.db2.gz FHGXAASKOJAWKN-PPJSLLJVSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(CN2CC[N@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027076478 561834232 /nfs/dbraw/zinc/83/42/32/561834232.db2.gz FHGXAASKOJAWKN-PPJSLLJVSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(C[N@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027076478 561834231 /nfs/dbraw/zinc/83/42/31/561834231.db2.gz FHGXAASKOJAWKN-PPJSLLJVSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(C[N@@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027076478 561834230 /nfs/dbraw/zinc/83/42/30/561834230.db2.gz FHGXAASKOJAWKN-PPJSLLJVSA-N 1 2 627.830 3.175 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027079290 561834759 /nfs/dbraw/zinc/83/47/59/561834759.db2.gz GOVFYIPWKUFSHK-NGKSUJSQSA-N 1 2 652.840 3.348 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027079290 561834757 /nfs/dbraw/zinc/83/47/57/561834757.db2.gz GOVFYIPWKUFSHK-NGKSUJSQSA-N 1 2 652.840 3.348 1 0 KGAFLO CCOc1ccc(CN2CC[N@@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027082004 561835312 /nfs/dbraw/zinc/83/53/12/561835312.db2.gz OMVIYEGFPJBUMA-DJJJNLSMSA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(CN2CC[N@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027082004 561835310 /nfs/dbraw/zinc/83/53/10/561835310.db2.gz OMVIYEGFPJBUMA-DJJJNLSMSA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(C[N@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027082004 561835308 /nfs/dbraw/zinc/83/53/08/561835308.db2.gz OMVIYEGFPJBUMA-DJJJNLSMSA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(C[N@@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000027082004 561835305 /nfs/dbraw/zinc/83/53/05/561835305.db2.gz OMVIYEGFPJBUMA-DJJJNLSMSA-N 1 2 657.856 3.266 1 0 KGAFLO O=C(C[N@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000027095168 561837857 /nfs/dbraw/zinc/83/78/57/561837857.db2.gz LGIFDRMRYOXUCN-HUROMRQRSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000027095168 561837855 /nfs/dbraw/zinc/83/78/55/561837855.db2.gz LGIFDRMRYOXUCN-HUROMRQRSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027095180 561837822 /nfs/dbraw/zinc/83/78/22/561837822.db2.gz LGIFDRMRYOXUCN-MSLLRLGPSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027095180 561837820 /nfs/dbraw/zinc/83/78/20/561837820.db2.gz LGIFDRMRYOXUCN-MSLLRLGPSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027101895 561839015 /nfs/dbraw/zinc/83/90/15/561839015.db2.gz AIUQNVGODUWATC-NSOVKSMOSA-N 1 2 536.673 3.421 1 0 KGAFLO O=C(C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000027101900 561838975 /nfs/dbraw/zinc/83/89/75/561838975.db2.gz AIUQNVGODUWATC-VSGBNLITSA-N 1 2 536.673 3.421 1 0 KGAFLO O=C(C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027101904 561839023 /nfs/dbraw/zinc/83/90/23/561839023.db2.gz AIUQNVGODUWATC-WUFINQPMSA-N 1 2 536.673 3.421 1 0 KGAFLO CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C(=O)N(C)C)c3)nc(Oc3cc(C(N)=[NH2+])ccc3O)c2F)CN1 ZINC000027103989 561839518 /nfs/dbraw/zinc/83/95/18/561839518.db2.gz GHFFMACRDHXSJW-MSOLQXFVSA-N 1 2 585.564 3.308 1 0 KGAFLO O=C(C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027104094 561839514 /nfs/dbraw/zinc/83/95/14/561839514.db2.gz LGIFDRMRYOXUCN-NPAAKHOSSA-N 1 2 522.646 3.031 1 0 KGAFLO O=C(C[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000027104094 561839513 /nfs/dbraw/zinc/83/95/13/561839513.db2.gz LGIFDRMRYOXUCN-NPAAKHOSSA-N 1 2 522.646 3.031 1 0 KGAFLO CC(C)[C@H](NC(=O)OCc1cncs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[N@@H+](Cc2cncs2)C[C@H]1C(=O)NC(C)(C)C ZINC000027107910 561840617 /nfs/dbraw/zinc/84/06/17/561840617.db2.gz PAPVTUQLGGAYOC-FKWFRFQNSA-N 1 2 685.917 3.040 1 0 KGAFLO CC(C)[C@H](NC(=O)OCc1cncs1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[N@H+](Cc2cncs2)C[C@H]1C(=O)NC(C)(C)C ZINC000027107910 561840615 /nfs/dbraw/zinc/84/06/15/561840615.db2.gz PAPVTUQLGGAYOC-FKWFRFQNSA-N 1 2 685.917 3.040 1 0 KGAFLO Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)c[nH+]1 ZINC000027200293 561844924 /nfs/dbraw/zinc/84/49/24/561844924.db2.gz MNLYTTAJTRVGFR-RPWUZVMVSA-N 1 2 590.533 3.309 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1N(C[C@@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000027200996 561845230 /nfs/dbraw/zinc/84/52/30/561845230.db2.gz FPOGADOXSWEXEE-COWBWJEOSA-N 1 2 741.037 3.164 1 0 KGAFLO CC(C)(C)NC(=O)[C@H]1N(C[C@@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000027201004 561845202 /nfs/dbraw/zinc/84/52/02/561845202.db2.gz FPOGADOXSWEXEE-MXPRHIMTSA-N 1 2 741.037 3.164 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1N(C[C@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000027205147 561845830 /nfs/dbraw/zinc/84/58/30/561845830.db2.gz FPOGADOXSWEXEE-FLLXNMRRSA-N 1 2 741.037 3.164 1 0 KGAFLO CC(C)(C)NC(=O)[C@H]1N(C[C@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000027205154 561845848 /nfs/dbraw/zinc/84/58/48/561845848.db2.gz FPOGADOXSWEXEE-DHJRDDOVSA-N 1 2 741.037 3.164 1 0 KGAFLO COc1cc2c(cc1OCC[NH+]1CCOCC1)ncnc2N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1 ZINC000027209773 561846849 /nfs/dbraw/zinc/84/68/49/561846849.db2.gz KBLUSSDJBNCULP-UHFFFAOYSA-N 1 2 550.660 3.491 1 0 KGAFLO Cc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC[NH+]4CCOCC4)n(C)c3)n(C)c2)n(C)c1 ZINC000027305035 561849522 /nfs/dbraw/zinc/84/95/22/561849522.db2.gz FUNZKFCUGFMWDN-UHFFFAOYSA-N 1 2 577.711 3.306 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4F)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027305044 561849530 /nfs/dbraw/zinc/84/95/30/561849530.db2.gz SKNPLWUMZRBLDO-UHFFFAOYSA-N 1 2 581.674 3.136 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5n4C)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027306026 561849658 /nfs/dbraw/zinc/84/96/58/561849658.db2.gz LSVYZJUDHOQCPT-UHFFFAOYSA-N 1 2 610.719 3.427 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308036 561850074 /nfs/dbraw/zinc/85/00/74/561850074.db2.gz AGUKIRBVIBSWFH-UHFFFAOYSA-N 1 2 575.645 3.075 1 0 KGAFLO COc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC[NH+]4CCOCC4)n(C)c3)n(C)c2)n(C)c1 ZINC000027308093 561850052 /nfs/dbraw/zinc/85/00/52/561850052.db2.gz AZSPMZBYCJATQK-UHFFFAOYSA-N 1 2 593.710 3.006 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccc4F)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308201 561850069 /nfs/dbraw/zinc/85/00/69/561850069.db2.gz AJMZRKBHIZEFKA-UHFFFAOYSA-N 1 2 575.645 3.075 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)c4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308335 561850067 /nfs/dbraw/zinc/85/00/67/561850067.db2.gz NKIPHUZWZLAJBI-UHFFFAOYSA-N 1 2 575.645 3.075 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4nccc5ccccc54)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308772 561850211 /nfs/dbraw/zinc/85/02/11/561850211.db2.gz KNBGGQZOOWDCFX-UHFFFAOYSA-N 1 2 608.703 3.484 1 0 KGAFLO Cc1nc2ccncc2cc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC[NH+]4CCOCC4)n(C)c3)n(C)c2)n(C)c1 ZINC000027308945 561850369 /nfs/dbraw/zinc/85/03/69/561850369.db2.gz IAYFFHOEQYNBNO-UHFFFAOYSA-N 1 2 623.718 3.187 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308950 561850385 /nfs/dbraw/zinc/85/03/85/561850385.db2.gz GDDMQJDDBROGAC-UHFFFAOYSA-N 1 2 608.703 3.484 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5oc4=O)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308955 561850371 /nfs/dbraw/zinc/85/03/71/561850371.db2.gz DKZXHUJLZFGWIW-UHFFFAOYSA-N 1 2 625.686 3.042 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cnc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027308965 561850358 /nfs/dbraw/zinc/85/03/58/561850358.db2.gz JTPCJMRNDNXHJJ-UHFFFAOYSA-N 1 2 608.703 3.484 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4csc(-c5cccnc5)n4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027309367 561850347 /nfs/dbraw/zinc/85/03/47/561850347.db2.gz GGJUVEWOHIKZRU-UHFFFAOYSA-N 1 2 641.758 3.454 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5[nH]4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027310001 561850476 /nfs/dbraw/zinc/85/04/76/561850476.db2.gz GJYYKQQBIMRLPA-UHFFFAOYSA-N 1 2 596.692 3.417 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4F)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027311042 561850745 /nfs/dbraw/zinc/85/07/45/561850745.db2.gz AIPOIGFQBBZGDS-UHFFFAOYSA-N 1 2 593.635 3.214 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5ccccc5n4)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000027316342 561851732 /nfs/dbraw/zinc/85/17/32/561851732.db2.gz OXHDDYKVGUVCBD-UHFFFAOYSA-N 1 2 608.703 3.484 1 0 KGAFLO Cn1c[nH+]c(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1 ZINC000027317940 561852007 /nfs/dbraw/zinc/85/20/07/561852007.db2.gz OYANVNWDSTVDBN-DUIWDDNPSA-N 1 2 630.877 3.341 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1c[nH+]c[nH]1)C2 ZINC000027318453 561852195 /nfs/dbraw/zinc/85/21/95/561852195.db2.gz UWYKUTZFKXQGRL-YDTRGFDASA-N 1 2 538.714 3.016 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1c[nH]c[nH+]1)C2 ZINC000027318453 561852194 /nfs/dbraw/zinc/85/21/94/561852194.db2.gz UWYKUTZFKXQGRL-YDTRGFDASA-N 1 2 538.714 3.016 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1c[nH+]c[nH]1)C2 ZINC000027320468 561852604 /nfs/dbraw/zinc/85/26/04/561852604.db2.gz WSVMEWCUCBPFII-GOQOSDJISA-N 1 2 552.741 3.406 1 0 KGAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1c[nH]c[nH+]1)C2 ZINC000027320468 561852603 /nfs/dbraw/zinc/85/26/03/561852603.db2.gz WSVMEWCUCBPFII-GOQOSDJISA-N 1 2 552.741 3.406 1 0 KGAFLO CC(C)[C@H](NC(=O)Cc1c[nH+]c[nH]1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C ZINC000027324487 561853277 /nfs/dbraw/zinc/85/32/77/561853277.db2.gz ZRLPQYDAFAJZCB-QHYGJLJCSA-N 1 2 637.847 3.157 1 0 KGAFLO CC(C)[C@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C ZINC000027324487 561853275 /nfs/dbraw/zinc/85/32/75/561853275.db2.gz ZRLPQYDAFAJZCB-QHYGJLJCSA-N 1 2 637.847 3.157 1 0 KGAFLO CC(C)C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027408239 561855895 /nfs/dbraw/zinc/85/58/95/561855895.db2.gz LKEAIRWHRIHIEF-AJQTZOPKSA-N 1 2 626.798 3.485 1 0 KGAFLO CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027408244 561855897 /nfs/dbraw/zinc/85/58/97/561855897.db2.gz LKEAIRWHRIHIEF-ACHIHNKUSA-N 1 2 626.798 3.485 1 0 KGAFLO CC(C)C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027408250 561855861 /nfs/dbraw/zinc/85/58/61/561855861.db2.gz LKEAIRWHRIHIEF-ROJLCIKYSA-N 1 2 626.798 3.485 1 0 KGAFLO CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027408254 561856038 /nfs/dbraw/zinc/85/60/38/561856038.db2.gz LKEAIRWHRIHIEF-ZWXJPIIXSA-N 1 2 626.798 3.485 1 0 KGAFLO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CC[NH+]1CCOCC1)Cc1ccccc1 ZINC000027524084 561865394 /nfs/dbraw/zinc/86/53/94/561865394.db2.gz NAROOOYGONPMEY-URWDCWSASA-N 1 2 713.986 3.433 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027559844 561870441 /nfs/dbraw/zinc/87/04/41/561870441.db2.gz OQIKEPYAYSUVPR-HILCBEGXSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027559844 561870439 /nfs/dbraw/zinc/87/04/39/561870439.db2.gz OQIKEPYAYSUVPR-HILCBEGXSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027559844 561870438 /nfs/dbraw/zinc/87/04/38/561870438.db2.gz OQIKEPYAYSUVPR-HILCBEGXSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027559844 561870436 /nfs/dbraw/zinc/87/04/36/561870436.db2.gz OQIKEPYAYSUVPR-HILCBEGXSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027563089 561871198 /nfs/dbraw/zinc/87/11/98/561871198.db2.gz BJXAEABFSKAWNR-QNRCCSGTSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027563089 561871197 /nfs/dbraw/zinc/87/11/97/561871197.db2.gz BJXAEABFSKAWNR-QNRCCSGTSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027563089 561871195 /nfs/dbraw/zinc/87/11/95/561871195.db2.gz BJXAEABFSKAWNR-QNRCCSGTSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000027563089 561871194 /nfs/dbraw/zinc/87/11/94/561871194.db2.gz BJXAEABFSKAWNR-QNRCCSGTSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027564136 561871680 /nfs/dbraw/zinc/87/16/80/561871680.db2.gz BOMBITCJYOGPFK-GUKBDPGMSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027564136 561871678 /nfs/dbraw/zinc/87/16/78/561871678.db2.gz BOMBITCJYOGPFK-GUKBDPGMSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027564136 561871675 /nfs/dbraw/zinc/87/16/75/561871675.db2.gz BOMBITCJYOGPFK-GUKBDPGMSA-N 1 2 631.793 3.006 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2cccc(F)c2C[C@H]1O ZINC000027564136 561871673 /nfs/dbraw/zinc/87/16/73/561871673.db2.gz BOMBITCJYOGPFK-GUKBDPGMSA-N 1 2 631.793 3.006 1 0 KGAFLO C[C@@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN1CC[N@@H+](Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)CC1CCCCC1 ZINC000027564205 561871693 /nfs/dbraw/zinc/87/16/93/561871693.db2.gz TXPVSGMNJNXNIS-ZAZHENERSA-N 1 2 585.834 3.096 1 0 KGAFLO C[C@@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN1CC[N@H+](Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)CC1CCCCC1 ZINC000027564205 561871692 /nfs/dbraw/zinc/87/16/92/561871692.db2.gz TXPVSGMNJNXNIS-ZAZHENERSA-N 1 2 585.834 3.096 1 0 KGAFLO CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4[nH+]cccc4OCc4ccccc4)CC3)cc2c1 ZINC000027617468 561871932 /nfs/dbraw/zinc/87/19/32/561871932.db2.gz YKYOARBNJJLROV-UHFFFAOYSA-N 1 2 505.600 3.476 1 0 KGAFLO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC ZINC000027623295 561872826 /nfs/dbraw/zinc/87/28/26/561872826.db2.gz BKJQZESEEKMQLP-FWEHEUNISA-N 1 2 635.699 3.096 1 0 KGAFLO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP(=O)(OC)OC ZINC000027623295 561872824 /nfs/dbraw/zinc/87/28/24/561872824.db2.gz BKJQZESEEKMQLP-FWEHEUNISA-N 1 2 635.699 3.096 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](CC1CC1)C(=O)N[C@H]1c2cccc(Cl)c2C[C@H]1O ZINC000027624149 561872912 /nfs/dbraw/zinc/87/29/12/561872912.db2.gz PJRDRMXRDBDYKJ-DUYFQHRWSA-N 1 2 612.215 3.078 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](CC1CC1)C(=O)N[C@H]1c2cccc(Cl)c2C[C@H]1O ZINC000027624149 561872910 /nfs/dbraw/zinc/87/29/10/561872910.db2.gz PJRDRMXRDBDYKJ-DUYFQHRWSA-N 1 2 612.215 3.078 1 0 KGAFLO COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027627357 561873402 /nfs/dbraw/zinc/87/34/02/561873402.db2.gz WIPHPCNULLJMBS-LAJGZZDBSA-N 1 2 657.705 3.147 1 0 KGAFLO COP(=O)(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027627357 561873400 /nfs/dbraw/zinc/87/34/00/561873400.db2.gz WIPHPCNULLJMBS-LAJGZZDBSA-N 1 2 657.705 3.147 1 0 KGAFLO CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CC[NH+]3CCOCC3)CC2)c(F)c1 ZINC000027705287 561878649 /nfs/dbraw/zinc/87/86/49/561878649.db2.gz CTEVYPNDEWWZDP-PDDLMNHVSA-N 1 2 603.780 3.038 1 0 KGAFLO CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CC[NH+](CCN2CCOCC2)CC1 ZINC000027711530 561879794 /nfs/dbraw/zinc/87/97/94/561879794.db2.gz WLMBFUAQPCCEBO-AYWVHJORSA-N 1 2 621.770 3.177 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027754954 561883468 /nfs/dbraw/zinc/88/34/68/561883468.db2.gz UQUFRFSCUYVXBM-ADWVOTLJSA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027754954 561883467 /nfs/dbraw/zinc/88/34/67/561883467.db2.gz UQUFRFSCUYVXBM-ADWVOTLJSA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027756196 561883636 /nfs/dbraw/zinc/88/36/36/561883636.db2.gz UQUFRFSCUYVXBM-YPSSHVDOSA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027756196 561883635 /nfs/dbraw/zinc/88/36/35/561883635.db2.gz UQUFRFSCUYVXBM-YPSSHVDOSA-N 1 2 655.796 3.263 1 0 KGAFLO COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000027860911 561887022 /nfs/dbraw/zinc/88/70/22/561887022.db2.gz SPAGCMPPUGYUHY-HHHXNRCGSA-N 1 2 589.762 3.488 1 0 KGAFLO COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1)S(C)(=O)=O ZINC000027860918 561887058 /nfs/dbraw/zinc/88/70/58/561887058.db2.gz SPAGCMPPUGYUHY-MHZLTWQESA-N 1 2 589.762 3.488 1 0 KGAFLO O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)Oc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027861535 561887146 /nfs/dbraw/zinc/88/71/46/561887146.db2.gz FIDRIQSPUFCEKZ-RRPNLBNLSA-N 1 2 612.730 3.043 1 0 KGAFLO O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)Oc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027861542 561887124 /nfs/dbraw/zinc/88/71/24/561887124.db2.gz FIDRIQSPUFCEKZ-KAYWLYCHSA-N 1 2 612.730 3.043 1 0 KGAFLO COc1cc2c(c(C(C)C)c1)C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CC[NH+](C)CC3)c1Cl)S2(=O)=O ZINC000027867057 561887882 /nfs/dbraw/zinc/88/78/82/561887882.db2.gz RFSKUVFQDFUOII-UHFFFAOYSA-N 1 2 620.533 3.021 1 0 KGAFLO O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027871708 561888433 /nfs/dbraw/zinc/88/84/33/561888433.db2.gz RZAFDJBHOKVKCS-SVBPBHIXSA-N 1 2 596.731 3.379 1 0 KGAFLO O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1 ZINC000027871716 561888360 /nfs/dbraw/zinc/88/83/60/561888360.db2.gz RZAFDJBHOKVKCS-RRPNLBNLSA-N 1 2 596.731 3.379 1 0 KGAFLO O=C(CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2)NCC[NH+]1CCOCC1 ZINC000027980002 561891578 /nfs/dbraw/zinc/89/15/78/561891578.db2.gz QNZOUKKJSOPGLY-SLLRVGBYSA-N 1 2 559.151 3.390 1 0 KGAFLO O=C(CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2)NCC[NH+]1CCOCC1 ZINC000027980009 561891588 /nfs/dbraw/zinc/89/15/88/561891588.db2.gz QNZOUKKJSOPGLY-UANIKKFDSA-N 1 2 559.151 3.390 1 0 KGAFLO CC(C)S(=O)(=O)N1CCC([NH+]2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000027987763 561892530 /nfs/dbraw/zinc/89/25/30/561892530.db2.gz ZESATDGYJUYWIC-UHFFFAOYSA-N 1 2 550.699 3.294 1 0 KGAFLO CN1CCC[C@@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991888 561893226 /nfs/dbraw/zinc/89/32/26/561893226.db2.gz SNOAGTBFNMJEBZ-VFFRCKCKSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991888 561893225 /nfs/dbraw/zinc/89/32/25/561893225.db2.gz SNOAGTBFNMJEBZ-VFFRCKCKSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991895 561893206 /nfs/dbraw/zinc/89/32/06/561893206.db2.gz SNOAGTBFNMJEBZ-ABVIYVDXSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991895 561893205 /nfs/dbraw/zinc/89/32/05/561893205.db2.gz SNOAGTBFNMJEBZ-ABVIYVDXSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002860 561895078 /nfs/dbraw/zinc/89/50/78/561895078.db2.gz SNOAGTBFNMJEBZ-IIZANFQQSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002860 561895075 /nfs/dbraw/zinc/89/50/75/561895075.db2.gz SNOAGTBFNMJEBZ-IIZANFQQSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002865 561895067 /nfs/dbraw/zinc/89/50/67/561895067.db2.gz SNOAGTBFNMJEBZ-MZBLVXSRSA-N 1 2 652.837 3.258 1 0 KGAFLO CN1CCC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002865 561895064 /nfs/dbraw/zinc/89/50/64/561895064.db2.gz SNOAGTBFNMJEBZ-MZBLVXSRSA-N 1 2 652.837 3.258 1 0 KGAFLO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028004909 561895383 /nfs/dbraw/zinc/89/53/83/561895383.db2.gz ZLMHHZJUXGHHRE-AREMUKBSSA-N 1 2 500.986 3.363 1 0 KGAFLO O=C(CN1C(=O)c2ccccc2C1=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028004915 561895371 /nfs/dbraw/zinc/89/53/71/561895371.db2.gz ZLMHHZJUXGHHRE-SANMLTNESA-N 1 2 500.986 3.363 1 0 KGAFLO O=C(N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1 ZINC000028090496 561899795 /nfs/dbraw/zinc/89/97/95/561899795.db2.gz NCRYZVVKCQAARP-CUPIEXAXSA-N 1 2 649.748 3.209 1 0 KGAFLO O=C(N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1 ZINC000028090496 561899792 /nfs/dbraw/zinc/89/97/92/561899792.db2.gz NCRYZVVKCQAARP-CUPIEXAXSA-N 1 2 649.748 3.209 1 0 KGAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H]([NH2+][C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028092629 561900228 /nfs/dbraw/zinc/90/02/28/561900228.db2.gz PVDUSCJZNZYXII-LXOMXMHMSA-N 1 2 731.939 3.129 1 0 KGAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H]([NH2+][C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028092635 561900263 /nfs/dbraw/zinc/90/02/63/561900263.db2.gz PVDUSCJZNZYXII-WYWVDRRMSA-N 1 2 731.939 3.129 1 0 KGAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCC2)CCN1C(=O)[C@H](NC(=O)[C@H]([NH2+][C@@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028100818 561901514 /nfs/dbraw/zinc/90/15/14/561901514.db2.gz MMIPUVGFRDRMQF-HJBQTKLJSA-N 1 2 709.933 3.077 1 0 KGAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCC2)CCN1C(=O)[C@H](NC(=O)[C@H]([NH2+][C@H](O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000028100824 561901539 /nfs/dbraw/zinc/90/15/39/561901539.db2.gz MMIPUVGFRDRMQF-HOIDDBBVSA-N 1 2 709.933 3.077 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028109469 561902931 /nfs/dbraw/zinc/90/29/31/561902931.db2.gz PIKMEJCYGLUULJ-YHCBXFNRSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028109469 561902930 /nfs/dbraw/zinc/90/29/30/561902930.db2.gz PIKMEJCYGLUULJ-YHCBXFNRSA-N 1 2 700.922 3.260 1 0 KGAFLO COc1ccc(CN2CC[NH+](CC(=O)N3CCC[C@@H]4[C@H]5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1 ZINC000028138026 561906926 /nfs/dbraw/zinc/90/69/26/561906926.db2.gz IQEFKXBAAWWHSB-LOLKONATSA-N 1 2 502.659 3.158 1 0 KGAFLO COc1ccc(C[NH+]2CCN(CC(=O)N3CCC[C@@H]4[C@H]5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1 ZINC000028138026 561906924 /nfs/dbraw/zinc/90/69/24/561906924.db2.gz IQEFKXBAAWWHSB-LOLKONATSA-N 1 2 502.659 3.158 1 0 KGAFLO Cc1cc(C(=O)Nc2ccc(N3CC[NH2+]CC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 ZINC000028235698 561909598 /nfs/dbraw/zinc/90/95/98/561909598.db2.gz GYVDXWXWLRWWEA-UHFFFAOYSA-N 1 2 521.574 3.065 1 0 KGAFLO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028249189 561910855 /nfs/dbraw/zinc/91/08/55/561910855.db2.gz OFIXSFIEEBNUCM-JCYRPKCISA-N 1 2 545.592 3.101 1 0 KGAFLO COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028249467 561910882 /nfs/dbraw/zinc/91/08/82/561910882.db2.gz OFIXSFIEEBNUCM-PPJWLVRDSA-N 1 2 545.592 3.101 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028250445 561911012 /nfs/dbraw/zinc/91/10/12/561911012.db2.gz AXYJYQWEJGEZEY-UHFFFAOYSA-N 1 2 641.154 3.236 1 0 KGAFLO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028251806 561910964 /nfs/dbraw/zinc/91/09/64/561910964.db2.gz YZPKDUQSPHSHMJ-JCYRPKCISA-N 1 2 529.593 3.395 1 0 KGAFLO Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1-c1nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2[nH]1 ZINC000028252321 561911095 /nfs/dbraw/zinc/91/10/95/561911095.db2.gz ITULDTCGYVRAGT-UHFFFAOYSA-N 1 2 523.597 3.431 1 0 KGAFLO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028253497 561911316 /nfs/dbraw/zinc/91/13/16/561911316.db2.gz YZPKDUQSPHSHMJ-PPJWLVRDSA-N 1 2 529.593 3.395 1 0 KGAFLO C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5[nH]cc[nH+]5)n(C)c4)n(C)c3)n(C)c2)n(C)c1 ZINC000028262157 561912289 /nfs/dbraw/zinc/91/22/89/561912289.db2.gz ICVUKZHBWJWENK-UHFFFAOYSA-N 1 2 732.600 3.340 1 0 KGAFLO CCOC(=O)c1sc(Nc2nc3c(c(N4CC[NH+](C)CC4)n2)OCCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000028337718 561913637 /nfs/dbraw/zinc/91/36/37/561913637.db2.gz HWTBQWVREIVKID-UHFFFAOYSA-N 1 2 599.714 3.338 1 0 KGAFLO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CC[NH+](CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000028342448 561914337 /nfs/dbraw/zinc/91/43/37/561914337.db2.gz YLMDHVYBEGPFKG-JQMXGAKRSA-N 1 2 678.878 3.293 1 0 KGAFLO O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(NCC[NH+]1CCOCC1)n2Cc1ccccc1 ZINC000028345646 561914913 /nfs/dbraw/zinc/91/49/13/561914913.db2.gz RJKGHYRGXOIBDA-UHFFFAOYSA-N 1 2 523.634 3.446 1 0 KGAFLO O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(OCC[NH+]1CCOCC1)n2Cc1ccccc1 ZINC000028355336 561916239 /nfs/dbraw/zinc/91/62/39/561916239.db2.gz VRBHNVMZWDRPMY-UHFFFAOYSA-N 1 2 524.618 3.413 1 0 KGAFLO COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@@H](C)c2nc3ccccc3c(=O)n2N2CC[NH+](C)CC2)c(OC)c1 ZINC000028367140 561917627 /nfs/dbraw/zinc/91/76/27/561917627.db2.gz QMUUGXZUWCOAQL-SFHVURJKSA-N 1 2 668.180 3.118 1 0 KGAFLO COc1ccc(N(C(=O)Nc2cc(Cl)nnc2SCC(N)=O)[C@H](C)c2nc3ccccc3c(=O)n2N2CC[NH+](C)CC2)c(OC)c1 ZINC000028367147 561917868 /nfs/dbraw/zinc/91/78/68/561917868.db2.gz QMUUGXZUWCOAQL-GOSISDBHSA-N 1 2 668.180 3.118 1 0 KGAFLO COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CC[NH+](C)CC2)c(OC)c1 ZINC000028372648 561918669 /nfs/dbraw/zinc/91/86/69/561918669.db2.gz OXVHJZYWPLTTDE-FQEVSTJZSA-N 1 2 633.681 3.100 1 0 KGAFLO COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@H](C)c2nc3ccc(OCC(N)=O)cc3c(=O)n2N2CC[NH+](C)CC2)c(OC)c1 ZINC000028372655 561918579 /nfs/dbraw/zinc/91/85/79/561918579.db2.gz OXVHJZYWPLTTDE-HXUWFJFHSA-N 1 2 633.681 3.100 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000028378974 561919855 /nfs/dbraw/zinc/91/98/55/561919855.db2.gz WKDILKCNGHPSLM-MVPYWAIYSA-N 1 2 670.675 3.463 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000028378974 561919853 /nfs/dbraw/zinc/91/98/53/561919853.db2.gz WKDILKCNGHPSLM-MVPYWAIYSA-N 1 2 670.675 3.463 1 0 KGAFLO Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCC[NH+]3CCOCC3)n2)cc1 ZINC000028457941 561924236 /nfs/dbraw/zinc/92/42/36/561924236.db2.gz JWONDXHWWLEZPM-UHFFFAOYSA-N 1 2 649.712 3.126 1 0 KGAFLO Cn1cc(NC(=O)c2ccc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028458600 561924551 /nfs/dbraw/zinc/92/45/51/561924551.db2.gz MWORJSIWUYMSNT-UHFFFAOYSA-N 1 2 649.712 3.126 1 0 KGAFLO CS(=O)(=O)Oc1cccc2c(CC[NH2+]C[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c21 ZINC000028459773 561924829 /nfs/dbraw/zinc/92/48/29/561924829.db2.gz TVOPQHIKUYPQLB-FQEVSTJZSA-N 1 2 535.669 3.234 1 0 KGAFLO COc1ncc(Cl)c(Nc2ncnc3cc(OCC[NH+]4CCN(C(C)=O)CC4)cc(OC(C)C)c32)n1 ZINC000028529984 561934480 /nfs/dbraw/zinc/93/44/80/561934480.db2.gz IJBLEYQIRUDPCO-UHFFFAOYSA-N 1 2 516.002 3.156 1 0 KGAFLO COc1cnc(Cl)c(Nc2ncnc3cc(OCC[NH+]4CCN(C(C)=O)CC4)cc(OC(C)C)c32)n1 ZINC000028530398 561934793 /nfs/dbraw/zinc/93/47/93/561934793.db2.gz IBNSIFQELQQCOW-UHFFFAOYSA-N 1 2 516.002 3.156 1 0 KGAFLO Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000028570188 561938581 /nfs/dbraw/zinc/93/85/81/561938581.db2.gz IWOZTYKZHSKMSJ-UHFFFAOYSA-N 1 2 504.971 3.437 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1)c1ccc(F)cc1F ZINC000028572452 561939997 /nfs/dbraw/zinc/93/99/97/561939997.db2.gz KTDVEKWXZHUKQP-QFIPXVFZSA-N 1 2 510.358 3.164 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1)c1ccc(F)cc1F ZINC000028572453 561940005 /nfs/dbraw/zinc/94/00/05/561940005.db2.gz KTDVEKWXZHUKQP-JOCHJYFZSA-N 1 2 510.358 3.164 1 0 KGAFLO O=C(OCCC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000028704221 561948377 /nfs/dbraw/zinc/94/83/77/561948377.db2.gz CBYDXWRRVYPUBV-JOCHJYFZSA-N 1 2 522.067 3.377 1 0 KGAFLO O=C(OCCC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](CCO)CC1 ZINC000028704224 561948357 /nfs/dbraw/zinc/94/83/57/561948357.db2.gz CBYDXWRRVYPUBV-QFIPXVFZSA-N 1 2 522.067 3.377 1 0 KGAFLO NC(=[NH2+])c1c(F)c(F)c(CNC(=O)Cn2c(=O)c(NC3CCC3)nc(Cl)c2-c2cccc(N)c2)c(F)c1F ZINC000028707625 561950098 /nfs/dbraw/zinc/95/00/98/561950098.db2.gz RDSBBUCRKDZPJU-UHFFFAOYSA-N 1 2 551.932 3.267 1 0 KGAFLO COC(=O)c1c(C(=O)N2CC[NH+](CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccnc(Br)c1 ZINC000028757311 561956891 /nfs/dbraw/zinc/95/68/91/561956891.db2.gz YSMIAERLAYBAGA-UHFFFAOYSA-N 1 2 558.429 3.218 1 0 KGAFLO COC(=O)c1c(C(=O)N2CC[NH+](CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)cc1C ZINC000028757814 561956966 /nfs/dbraw/zinc/95/69/66/561956966.db2.gz NSSHYKBRLYMBKS-UHFFFAOYSA-N 1 2 552.624 3.386 1 0 KGAFLO COC(=O)c1c(C(=O)N2CC[NH+](CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000028758046 561957113 /nfs/dbraw/zinc/95/71/13/561957113.db2.gz FRMBUYNWUQMSMT-UHFFFAOYSA-N 1 2 568.623 3.087 1 0 KGAFLO Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cn(C)c[nH+]3)C2)c1 ZINC000028816035 561963797 /nfs/dbraw/zinc/96/37/97/561963797.db2.gz YQQBUQIZESULHZ-SANMLTNESA-N 1 2 575.739 3.358 1 0 KGAFLO Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cn(C)c[nH+]3)C2)c1 ZINC000028816037 561963741 /nfs/dbraw/zinc/96/37/41/561963741.db2.gz YQQBUQIZESULHZ-AREMUKBSSA-N 1 2 575.739 3.358 1 0 KGAFLO Cn1c[nH+]c(CN2C[C@@H](N(CC(=O)NC(C)(C)C)S(C)(=O)=O)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816092 561963953 /nfs/dbraw/zinc/96/39/53/561963953.db2.gz IKYHLEOPTQOZAC-DEOSSOPVSA-N 1 2 509.676 3.195 1 0 KGAFLO Cn1c[nH+]c(CN2C[C@H](N(CC(=O)NC(C)(C)C)S(C)(=O)=O)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816094 561963963 /nfs/dbraw/zinc/96/39/63/561963963.db2.gz IKYHLEOPTQOZAC-XMMPIXPASA-N 1 2 509.676 3.195 1 0 KGAFLO CS(=O)(=O)N1CCC[N@@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817172 561964685 /nfs/dbraw/zinc/96/46/85/561964685.db2.gz XHEGSRSQWOQKMA-UHFFFAOYSA-N 1 2 548.648 3.477 1 0 KGAFLO CS(=O)(=O)N1CCC[N@H+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817172 561964683 /nfs/dbraw/zinc/96/46/83/561964683.db2.gz XHEGSRSQWOQKMA-UHFFFAOYSA-N 1 2 548.648 3.477 1 0 KGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1 ZINC000028817458 561964706 /nfs/dbraw/zinc/96/47/06/561964706.db2.gz LBVQZFBEZIDMPN-AWEZNQCLSA-N 1 2 504.547 3.295 1 0 KGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1 ZINC000028817460 561964740 /nfs/dbraw/zinc/96/47/40/561964740.db2.gz LBVQZFBEZIDMPN-CQSZACIVSA-N 1 2 504.547 3.295 1 0 KGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1 ZINC000028817464 561964759 /nfs/dbraw/zinc/96/47/59/561964759.db2.gz JFMUWLGUVLLOQW-ZDUSSCGKSA-N 1 2 522.537 3.434 1 0 KGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1 ZINC000028817466 561964954 /nfs/dbraw/zinc/96/49/54/561964954.db2.gz JFMUWLGUVLLOQW-CYBMUJFWSA-N 1 2 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558.620 3.332 1 0 KGAFLO CCOC(=O)c1cc2c(cc1C(=O)N[C@H]1CCc3nn(-c4cc[nH+]c5ccc(OC)nc54)cc3C1)NC(=O)CS2 ZINC000028817504 561964980 /nfs/dbraw/zinc/96/49/80/561964980.db2.gz PYOBECFHLRQNBJ-INIZCTEOSA-N 1 2 558.620 3.332 1 0 KGAFLO CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)[NH2+]CCOc2ccccc2CCCNC(=O)[C@H](CNc2nccs2)NC1=O ZINC000028823460 561968237 /nfs/dbraw/zinc/96/82/37/561968237.db2.gz XPFHPJPMHWXZHD-CMTIAEDTSA-N 1 2 627.211 3.176 1 0 KGAFLO O=C(OC1([C@H]2CCC[C@@H](CC(F)(F)F)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[NH+](CCO)CC1 ZINC000028827229 561971595 /nfs/dbraw/zinc/97/15/95/561971595.db2.gz OEMOPPHKWFSUEF-AZUAARDMSA-N 1 2 554.031 3.483 1 0 KGAFLO COc1cccc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cc2)c1 ZINC000028863584 561972339 /nfs/dbraw/zinc/97/23/39/561972339.db2.gz UMUDDGSIMBGOMS-UHFFFAOYSA-N 1 2 627.702 3.191 1 0 KGAFLO Cn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC[NH+]4CCOCC4)n(C)c3)n(C)c2)cc1 ZINC000028864519 561973029 /nfs/dbraw/zinc/97/30/29/561973029.db2.gz PSCCYNDJGZDYOT-DHZHZOJOSA-N 1 2 583.693 3.439 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccnc4)cc3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028864932 561973219 /nfs/dbraw/zinc/97/32/19/561973219.db2.gz QJVUKECZLKZHQJ-AATRIKPKSA-N 1 2 581.677 3.496 1 0 KGAFLO Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000028864935 561973196 /nfs/dbraw/zinc/97/31/96/561973196.db2.gz AAZFXWCXOWZWBC-ONEGZZNKSA-N 1 2 581.677 3.496 1 0 KGAFLO O=C(NC1CC[NH+](Cc2ccc(OCCN3CCOCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000028884078 561977429 /nfs/dbraw/zinc/97/74/29/561977429.db2.gz CRHMTDYCSHOAOU-UHFFFAOYSA-N 1 2 527.568 3.177 1 0 KGAFLO C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N3CC[NH2+]CC3)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898666 561979564 /nfs/dbraw/zinc/97/95/64/561979564.db2.gz AQQTZODZRROJFT-KRWDZBQOSA-N 1 2 635.683 3.401 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948609 561980325 /nfs/dbraw/zinc/98/03/25/561980325.db2.gz AQZJWNRBWQVAFP-SJORKVTESA-N 1 2 508.069 3.285 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948609 561980324 /nfs/dbraw/zinc/98/03/24/561980324.db2.gz AQZJWNRBWQVAFP-SJORKVTESA-N 1 2 508.069 3.285 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948611 561980328 /nfs/dbraw/zinc/98/03/28/561980328.db2.gz AQZJWNRBWQVAFP-IAGOWNOFSA-N 1 2 508.069 3.285 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948611 561980327 /nfs/dbraw/zinc/98/03/27/561980327.db2.gz AQZJWNRBWQVAFP-IAGOWNOFSA-N 1 2 508.069 3.285 1 0 KGAFLO CC1CCC(C2(C(=O)NC(C)(C)C)CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@H]3CN(C)CC[NH2+]3)CC2)CC1 ZINC000028949904 561981063 /nfs/dbraw/zinc/98/10/63/561981063.db2.gz OHUUAUIQJKMPAV-RICNADKYSA-N 1 2 571.782 3.106 1 0 KGAFLO 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AFMJYZZCXPWXQR-FGZHOGPDSA-N 1 2 528.627 3.288 1 0 KGAFLO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nn[nH]n2)c1 ZINC000029038841 561989308 /nfs/dbraw/zinc/98/93/08/561989308.db2.gz NWNAJZAIHGZXNI-UHFFFAOYSA-N 1 2 556.699 3.440 1 0 KGAFLO Cc1c(OCC[NH+]2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12 ZINC000029040574 561990669 /nfs/dbraw/zinc/99/06/69/561990669.db2.gz VONPMQHGBZMIQD-UHFFFAOYSA-N 1 2 505.554 3.243 1 0 KGAFLO CC[NH+](CC)CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029046585 561993062 /nfs/dbraw/zinc/99/30/62/561993062.db2.gz XUYNPGDPUWXDRI-UHFFFAOYSA-N 1 2 622.795 3.368 1 0 KGAFLO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3[nH+]cc(CO)n32)CC1 ZINC000029055863 561994999 /nfs/dbraw/zinc/99/49/99/561994999.db2.gz VMFCHRLHECFNFC-UHFFFAOYSA-N 1 2 513.019 3.146 1 0 KGAFLO CN(C)C(=O)Cc1cn2c(cccc2N2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH+]1 ZINC000029056438 561995115 /nfs/dbraw/zinc/99/51/15/561995115.db2.gz 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562000883 /nfs/dbraw/zinc/00/08/83/562000883.db2.gz ZNORATXAANZCLG-XLIONFOSSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000029128443 562000810 /nfs/dbraw/zinc/00/08/10/562000810.db2.gz ZNORATXAANZCLG-PXNSSMCTSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000029128443 562000808 /nfs/dbraw/zinc/00/08/08/562000808.db2.gz ZNORATXAANZCLG-PXNSSMCTSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000029128481 562000873 /nfs/dbraw/zinc/00/08/73/562000873.db2.gz AYHXZMHKTXHFLA-XLIONFOSSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029128481 562000871 /nfs/dbraw/zinc/00/08/71/562000871.db2.gz AYHXZMHKTXHFLA-XLIONFOSSA-N 1 2 545.065 3.025 1 0 KGAFLO 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AYHXZMHKTXHFLA-FXAWDEMLSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029128484 562000989 /nfs/dbraw/zinc/00/09/89/562000989.db2.gz AYHXZMHKTXHFLA-FXAWDEMLSA-N 1 2 545.065 3.025 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128700 562001174 /nfs/dbraw/zinc/00/11/74/562001174.db2.gz GHXHBLJSCVBDFR-GHTZIAJQSA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128700 562001173 /nfs/dbraw/zinc/00/11/73/562001173.db2.gz GHXHBLJSCVBDFR-GHTZIAJQSA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128701 562001181 /nfs/dbraw/zinc/00/11/81/562001181.db2.gz GHXHBLJSCVBDFR-RXVVDRJESA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128701 562001180 /nfs/dbraw/zinc/00/11/80/562001180.db2.gz GHXHBLJSCVBDFR-RXVVDRJESA-N 1 2 572.135 3.377 1 0 KGAFLO CC(=O)N1CC[NH+](CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 ZINC000029128811 562001318 /nfs/dbraw/zinc/00/13/18/562001318.db2.gz JNCKWWADGCZZGL-UHFFFAOYSA-N 1 2 522.997 3.267 1 0 KGAFLO CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000029128854 562001216 /nfs/dbraw/zinc/00/12/16/562001216.db2.gz DZIYVXYSAYCLRY-NQIIRXRSSA-N 1 2 543.093 3.051 1 0 KGAFLO CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029128854 562001214 /nfs/dbraw/zinc/00/12/14/562001214.db2.gz DZIYVXYSAYCLRY-NQIIRXRSSA-N 1 2 543.093 3.051 1 0 KGAFLO CC(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000029128855 562001247 /nfs/dbraw/zinc/00/12/47/562001247.db2.gz DZIYVXYSAYCLRY-RXVVDRJESA-N 1 2 543.093 3.051 1 0 KGAFLO CC(C)C(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029128855 562001245 /nfs/dbraw/zinc/00/12/45/562001245.db2.gz DZIYVXYSAYCLRY-RXVVDRJESA-N 1 2 543.093 3.051 1 0 KGAFLO CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000029128856 562001270 /nfs/dbraw/zinc/00/12/70/562001270.db2.gz DZIYVXYSAYCLRY-WIYYLYMNSA-N 1 2 543.093 3.051 1 0 KGAFLO CC(C)C(=O)N1CC[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029128856 562001268 /nfs/dbraw/zinc/00/12/68/562001268.db2.gz DZIYVXYSAYCLRY-WIYYLYMNSA-N 1 2 543.093 3.051 1 0 KGAFLO C[NH+]1CC(NC(=O)c2cccc(Nc3nc4nc5c(cnn53)CCCCC(=O)Nc3cccc(c3)N4)c2)C1 ZINC000029129327 562001854 /nfs/dbraw/zinc/00/18/54/562001854.db2.gz STECKDJBHFHIIX-UHFFFAOYSA-N 1 2 511.590 3.320 1 0 KGAFLO C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130719 562002704 /nfs/dbraw/zinc/00/27/04/562002704.db2.gz JENHCPNBBPPGMN-GOSISDBHSA-N 1 2 526.059 3.055 1 0 KGAFLO C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130721 562002712 /nfs/dbraw/zinc/00/27/12/562002712.db2.gz JENHCPNBBPPGMN-SFHVURJKSA-N 1 2 526.059 3.055 1 0 in-vitro KGAFLO C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130775 562002822 /nfs/dbraw/zinc/00/28/22/562002822.db2.gz KJUQWLSBEXCOOD-RXNMKEHESA-N 1 2 524.043 3.484 1 0 KGAFLO C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130777 562002859 /nfs/dbraw/zinc/00/28/59/562002859.db2.gz KJUQWLSBEXCOOD-HCWHUNCVSA-N 1 2 524.043 3.484 1 0 KGAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)CC1 ZINC000029207294 562005323 /nfs/dbraw/zinc/00/53/23/562005323.db2.gz LKKMVYSYKRAUDR-UHFFFAOYSA-N 1 2 552.653 3.271 1 0 KGAFLO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)[C@H]1[C@H](S(=O)(=O)C(C)C)[C@@H]1c1ccccc1 ZINC000029212666 562006060 /nfs/dbraw/zinc/00/60/60/562006060.db2.gz SUVOULMEGDPBJQ-KHMBHJAXSA-N 1 2 630.852 3.196 1 0 KGAFLO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)[C@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)C(C)C ZINC000029213071 562006066 /nfs/dbraw/zinc/00/60/66/562006066.db2.gz SUVOULMEGDPBJQ-XFSWMMSRSA-N 1 2 630.852 3.196 1 0 KGAFLO O=C1CN(C2C[NH+](Cc3ccccc3)C2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000029219399 562006943 /nfs/dbraw/zinc/00/69/43/562006943.db2.gz MULHHQYCMOKVQR-FYBSXPHGSA-N 1 2 520.589 3.466 1 0 KGAFLO CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(oc(=O)c(Cl)c3N3CC[NH+](C)CC3)c2C)OC1(C)C ZINC000029242058 562010174 /nfs/dbraw/zinc/01/01/74/562010174.db2.gz AENDMGJNRFCDIV-BOFKSZNZSA-N 1 2 590.073 3.258 1 0 KGAFLO CCON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000029331829 562013885 /nfs/dbraw/zinc/01/38/85/562013885.db2.gz SUCOFPWLDIYJOW-MYHRABSESA-N 1 2 670.808 3.161 1 0 KGAFLO CCON1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000029331829 562013883 /nfs/dbraw/zinc/01/38/83/562013883.db2.gz SUCOFPWLDIYJOW-MYHRABSESA-N 1 2 670.808 3.161 1 0 KGAFLO C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000029345763 562016222 /nfs/dbraw/zinc/01/62/22/562016222.db2.gz MPTRCGHNRHDVNS-SFNIVYHDSA-N 1 2 639.794 3.341 1 0 KGAFLO C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000029345763 562016220 /nfs/dbraw/zinc/01/62/20/562016220.db2.gz MPTRCGHNRHDVNS-SFNIVYHDSA-N 1 2 639.794 3.341 1 0 KGAFLO CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029347538 562016461 /nfs/dbraw/zinc/01/64/61/562016461.db2.gz HSFWMLBQAHNYKT-LGTXBLIGSA-N 1 2 587.762 3.137 1 0 KGAFLO CC(C)COC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029347538 562016460 /nfs/dbraw/zinc/01/64/60/562016460.db2.gz HSFWMLBQAHNYKT-LGTXBLIGSA-N 1 2 587.762 3.137 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1 ZINC000029390715 562017280 /nfs/dbraw/zinc/01/72/80/562017280.db2.gz NRXQAECBMWPEJK-GIFPIDKJSA-N 1 2 661.866 3.212 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CS(=O)(=O)C1CCCCC1 ZINC000029390715 562017279 /nfs/dbraw/zinc/01/72/79/562017279.db2.gz NRXQAECBMWPEJK-GIFPIDKJSA-N 1 2 661.866 3.212 1 0 KGAFLO CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029464601 562023839 /nfs/dbraw/zinc/02/38/39/562023839.db2.gz FAQKQMALCLBRHM-DZUOILHNSA-N 1 2 661.866 3.214 1 0 KGAFLO CCS(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029464601 562023838 /nfs/dbraw/zinc/02/38/38/562023838.db2.gz FAQKQMALCLBRHM-DZUOILHNSA-N 1 2 661.866 3.214 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(O)CCCC1(C)C ZINC000029464750 562023857 /nfs/dbraw/zinc/02/38/57/562023857.db2.gz GZRPFKQUEFGHFZ-OEZNTBBWSA-N 1 2 583.770 3.103 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)CCCC1(C)C ZINC000029464756 562023859 /nfs/dbraw/zinc/02/38/59/562023859.db2.gz GZRPFKQUEFGHFZ-KWOKOKFZSA-N 1 2 583.770 3.103 1 0 KGAFLO CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NS(C)(=O)=O ZINC000029464774 562023843 /nfs/dbraw/zinc/02/38/43/562023843.db2.gz BAWPVZNJUPOBET-QKUYTOGTSA-N 1 2 704.935 3.353 1 0 KGAFLO CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)NS(C)(=O)=O ZINC000029464774 562023842 /nfs/dbraw/zinc/02/38/42/562023842.db2.gz BAWPVZNJUPOBET-QKUYTOGTSA-N 1 2 704.935 3.353 1 0 KGAFLO Cn1c(CCc2ccc(C(N)=[NH2+])cc2)[nH+]c2cc(N(CC(=O)[O-])S(=O)(=O)c3cccc4cccnc43)ccc21 ZINC000029465574 562024281 /nfs/dbraw/zinc/02/42/81/562024281.db2.gz AUMKTQJOSFGRPC-UHFFFAOYSA-N 1 2 542.621 3.471 1 0 KGAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3cscc3n(C(=O)c3ccc(Cl)cc3)c2=O)CC1 ZINC000029471925 562025698 /nfs/dbraw/zinc/02/56/98/562025698.db2.gz ZVSGEYNQSSOSMY-UHFFFAOYSA-N 1 2 525.030 3.397 1 0 KGAFLO CC[C@@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029473130 562025910 /nfs/dbraw/zinc/02/59/10/562025910.db2.gz PIKMEJCYGLUULJ-BKOYBLAQSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029473130 562025908 /nfs/dbraw/zinc/02/59/08/562025908.db2.gz PIKMEJCYGLUULJ-BKOYBLAQSA-N 1 2 700.922 3.260 1 0 KGAFLO O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CC[NH+]1CCOCC1 ZINC000029473205 562025992 /nfs/dbraw/zinc/02/59/92/562025992.db2.gz PMUNRSMHXHUYQP-UHFFFAOYSA-N 1 2 523.225 3.339 1 0 KGAFLO Cc1cc[nH+]c(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C ZINC000029487842 562028716 /nfs/dbraw/zinc/02/87/16/562028716.db2.gz SFNAMQNOKAGOEZ-WGHHUXKWSA-N 1 2 646.810 3.215 1 0 KGAFLO Cc1cc(C[N@@H+]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(Cl)n1 ZINC000029550511 562030916 /nfs/dbraw/zinc/03/09/16/562030916.db2.gz VSPVBJSAOGVXFP-STSTVOBVSA-N 1 2 692.323 3.354 1 0 KGAFLO Cc1cc(C[N@H+]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(Cl)n1 ZINC000029550511 562030915 /nfs/dbraw/zinc/03/09/15/562030915.db2.gz VSPVBJSAOGVXFP-STSTVOBVSA-N 1 2 692.323 3.354 1 0 KGAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc2cc(O)ccc2[nH]1 ZINC000029553609 562031613 /nfs/dbraw/zinc/03/16/13/562031613.db2.gz OALTVEIXZKIZDK-MNUOIFNESA-N 1 2 539.677 3.161 1 0 KGAFLO CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc2cc(O)ccc2[nH]1 ZINC000029553609 562031612 /nfs/dbraw/zinc/03/16/12/562031612.db2.gz OALTVEIXZKIZDK-MNUOIFNESA-N 1 2 539.677 3.161 1 0 KGAFLO O=C(Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000029564583 562034081 /nfs/dbraw/zinc/03/40/81/562034081.db2.gz QQGSHTUWXYHYSO-UHFFFAOYSA-N 1 2 544.656 3.400 1 0 KGAFLO COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033913717 562037861 /nfs/dbraw/zinc/03/78/61/562037861.db2.gz CIIVPDQHXXWRSB-WQMOBRSOSA-N 1 2 523.630 3.472 1 0 KGAFLO COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033913718 562037846 /nfs/dbraw/zinc/03/78/46/562037846.db2.gz CIIVPDQHXXWRSB-OXMPXQPHSA-N 1 2 523.630 3.472 1 0 KGAFLO COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033913721 562037843 /nfs/dbraw/zinc/03/78/43/562037843.db2.gz CRZLACLOVAPHHW-YJZILDRDSA-N 1 2 527.593 3.379 1 0 KGAFLO COC(=O)c1ccc([C@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000033913722 562037867 /nfs/dbraw/zinc/03/78/67/562037867.db2.gz CRZLACLOVAPHHW-XMYOTBARSA-N 1 2 527.593 3.379 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034272805 562038494 /nfs/dbraw/zinc/03/84/94/562038494.db2.gz QADVLLAVDNVSTJ-NJYVYQBISA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034272805 562038493 /nfs/dbraw/zinc/03/84/93/562038493.db2.gz QADVLLAVDNVSTJ-NJYVYQBISA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@H](F)C3)c2c1 ZINC000034272805 562038492 /nfs/dbraw/zinc/03/84/92/562038492.db2.gz QADVLLAVDNVSTJ-NJYVYQBISA-N 1 2 515.586 3.057 1 0 KGAFLO CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000034689259 562039812 /nfs/dbraw/zinc/03/98/12/562039812.db2.gz ZNORATXAANZCLG-FXAWDEMLSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000034689259 562039810 /nfs/dbraw/zinc/03/98/10/562039810.db2.gz ZNORATXAANZCLG-FXAWDEMLSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000034689260 562039764 /nfs/dbraw/zinc/03/97/64/562039764.db2.gz ZNORATXAANZCLG-YLJYHZDGSA-N 1 2 545.065 3.025 1 0 KGAFLO CCOC(=O)N1CC[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000034689260 562039762 /nfs/dbraw/zinc/03/97/62/562039762.db2.gz ZNORATXAANZCLG-YLJYHZDGSA-N 1 2 545.065 3.025 1 0 KGAFLO Cc1ccc(CN2CC[N@@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000036139704 562047750 /nfs/dbraw/zinc/04/77/50/562047750.db2.gz FHGXAASKOJAWKN-XNJVZLJXSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(CN2CC[N@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000036139704 562047748 /nfs/dbraw/zinc/04/77/48/562047748.db2.gz FHGXAASKOJAWKN-XNJVZLJXSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(C[N@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000036139704 562047746 /nfs/dbraw/zinc/04/77/46/562047746.db2.gz FHGXAASKOJAWKN-XNJVZLJXSA-N 1 2 627.830 3.175 1 0 KGAFLO Cc1ccc(C[N@@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000036139704 562047744 /nfs/dbraw/zinc/04/77/44/562047744.db2.gz FHGXAASKOJAWKN-XNJVZLJXSA-N 1 2 627.830 3.175 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)[NH2+]CCOc2ccccc2CCCNC1=O ZINC000036160634 562048525 /nfs/dbraw/zinc/04/85/25/562048525.db2.gz GATBDLOFGQKRNC-ZWEKWIFMSA-N 1 2 528.738 3.482 1 0 KGAFLO CC(C)C[C@H]1C(=O)NCCCc2ccccc2OCC[NH2+][C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(C)C)C(=O)N1C ZINC000036160639 562048539 /nfs/dbraw/zinc/04/85/39/562048539.db2.gz NHQNHINOQQUCII-IUAQSZDVSA-N 1 2 566.743 3.048 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCc2ccccc2CCCCNC1=O ZINC000036160659 562048513 /nfs/dbraw/zinc/04/85/13/562048513.db2.gz UTWYHJIEHPPGBC-UPRLRBBYSA-N 1 2 536.717 3.014 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCc2ccccc2)[NH2+]CCOc2ccccc2CCCNC1=O ZINC000036160697 562048706 /nfs/dbraw/zinc/04/87/06/562048706.db2.gz MGVYWABIRFULLL-FULLSBAXSA-N 1 2 536.717 3.145 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCCCc2ccccc2CCNC1=O ZINC000036160701 562048647 /nfs/dbraw/zinc/04/86/47/562048647.db2.gz ITWAGJLCOSNGAP-UPRLRBBYSA-N 1 2 536.717 3.014 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCOc2ccccc2/C=C/CNC1=O ZINC000036160713 562048639 /nfs/dbraw/zinc/04/86/39/562048639.db2.gz ZCVVZKAOSRUGRG-MIYQFMIASA-N 1 2 584.717 3.127 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[NH2+]CCOc2ccccc2CCCNC1=O ZINC000036160726 562048623 /nfs/dbraw/zinc/04/86/23/562048623.db2.gz HXQKKWQVXQUWBQ-YIKNKFAXSA-N 1 2 561.727 3.236 1 0 KGAFLO CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000036191188 562051169 /nfs/dbraw/zinc/05/11/69/562051169.db2.gz WCLMPLYVIIQBDV-VFFRCKCKSA-N 1 2 629.799 3.026 1 0 KGAFLO CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000036191188 562051168 /nfs/dbraw/zinc/05/11/68/562051168.db2.gz WCLMPLYVIIQBDV-VFFRCKCKSA-N 1 2 629.799 3.026 1 0 KGAFLO CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]c[nH+]2)NC(C)=O)CC1 ZINC000036286100 562054673 /nfs/dbraw/zinc/05/46/73/562054673.db2.gz LGKJAWXHTMWMPF-FQLXRVMXSA-N 1 2 587.721 3.123 1 0 KGAFLO CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH+]c[nH]2)NC(C)=O)CC1 ZINC000036286100 562054672 /nfs/dbraw/zinc/05/46/72/562054672.db2.gz LGKJAWXHTMWMPF-FQLXRVMXSA-N 1 2 587.721 3.123 1 0 KGAFLO COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]c[nH+]2)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000036330439 562055752 /nfs/dbraw/zinc/05/57/52/562055752.db2.gz RGSXMUGYJFIQHD-FIPFOOKPSA-N 1 2 551.669 3.086 1 0 KGAFLO COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH+]c[nH]2)C(=O)[C@]1(C)c1cccc2ccccc21 ZINC000036330439 562055751 /nfs/dbraw/zinc/05/57/51/562055751.db2.gz RGSXMUGYJFIQHD-FIPFOOKPSA-N 1 2 551.669 3.086 1 0 KGAFLO COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH]c[nH+]2)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000036330440 562055737 /nfs/dbraw/zinc/05/57/37/562055737.db2.gz RGSXMUGYJFIQHD-NEKDWFFYSA-N 1 2 551.669 3.086 1 0 KGAFLO COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)N(CCCc2c[nH+]c[nH]2)C(=O)[C@@]1(C)c1cccc2ccccc21 ZINC000036330440 562055735 /nfs/dbraw/zinc/05/57/35/562055735.db2.gz RGSXMUGYJFIQHD-NEKDWFFYSA-N 1 2 551.669 3.086 1 0 KGAFLO CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757834 562061326 /nfs/dbraw/zinc/06/13/26/562061326.db2.gz ORHSALWYVNFUGB-LEWJYISDSA-N 1 2 569.771 3.235 1 0 KGAFLO CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757835 562061294 /nfs/dbraw/zinc/06/12/94/562061294.db2.gz ORHSALWYVNFUGB-NHCUHLMSSA-N 1 2 569.771 3.235 1 0 KGAFLO CC(=O)S[C@@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757836 562061289 /nfs/dbraw/zinc/06/12/89/562061289.db2.gz ORHSALWYVNFUGB-SFTDATJTSA-N 1 2 569.771 3.235 1 0 KGAFLO CC(=O)S[C@H](CCCCC(=O)N(C)CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)CCSC(=O)C[NH3+] ZINC000036757837 562061368 /nfs/dbraw/zinc/06/13/68/562061368.db2.gz ORHSALWYVNFUGB-RTWAWAEBSA-N 1 2 569.771 3.235 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774682 562061616 /nfs/dbraw/zinc/06/16/16/562061616.db2.gz UQUFRFSCUYVXBM-CTOPJWKISA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774682 562061615 /nfs/dbraw/zinc/06/16/15/562061615.db2.gz UQUFRFSCUYVXBM-CTOPJWKISA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774684 562061630 /nfs/dbraw/zinc/06/16/30/562061630.db2.gz UQUFRFSCUYVXBM-VTVOJNOMSA-N 1 2 655.796 3.263 1 0 KGAFLO COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000036774684 562061629 /nfs/dbraw/zinc/06/16/29/562061629.db2.gz UQUFRFSCUYVXBM-VTVOJNOMSA-N 1 2 655.796 3.263 1 0 KGAFLO COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(C[NH+]6CCCC6)CC5)cc4)C(=O)[C@@H]32)cc1 ZINC000040390803 562073560 /nfs/dbraw/zinc/07/35/60/562073560.db2.gz DOZKWGKHXPBOML-JWQCQUIFSA-N 1 2 522.671 3.422 1 0 KGAFLO COc1ccc(N2N=C(S(C)(=O)=O)[C@@H]3CCN(c4ccc(C5(C[NH+]6CCCC6)CC5)cc4)C(=O)[C@H]32)cc1 ZINC000040390806 562073544 /nfs/dbraw/zinc/07/35/44/562073544.db2.gz DOZKWGKHXPBOML-RPBOFIJWSA-N 1 2 522.671 3.422 1 0 KGAFLO COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(C[NH+]6CCCC6)CC5)cc4)C(=O)[C@@H]32)cc1 ZINC000040390809 562073577 /nfs/dbraw/zinc/07/35/77/562073577.db2.gz DOZKWGKHXPBOML-LOSJGSFVSA-N 1 2 522.671 3.422 1 0 KGAFLO COc1ccc(N2N=C(S(C)(=O)=O)[C@H]3CCN(c4ccc(C5(C[NH+]6CCCC6)CC5)cc4)C(=O)[C@H]32)cc1 ZINC000040390812 562073537 /nfs/dbraw/zinc/07/35/37/562073537.db2.gz DOZKWGKHXPBOML-DQEYMECFSA-N 1 2 522.671 3.422 1 0 KGAFLO C[C@]12C[C@@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040466606 562077344 /nfs/dbraw/zinc/07/73/44/562077344.db2.gz MHUXNRAEYRHPFY-IWBOCREPSA-N 1 2 507.675 3.007 1 0 KGAFLO C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000040466608 562077347 /nfs/dbraw/zinc/07/73/47/562077347.db2.gz MHUXNRAEYRHPFY-SGUWYUHTSA-N 1 2 507.675 3.007 1 0 KGAFLO C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)C[NH+]4CCN(c5ccccn5)CC4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000040467025 562077342 /nfs/dbraw/zinc/07/73/42/562077342.db2.gz USASXVQLZUKYPN-GBAYTWJRSA-N 1 2 519.686 3.029 1 0 KGAFLO C[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)C[NH+]4CCN(c5ccccn5)CC4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000040467027 562077324 /nfs/dbraw/zinc/07/73/24/562077324.db2.gz USASXVQLZUKYPN-BXZYNNOUSA-N 1 2 519.686 3.029 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2cc(F)ccc2Br)CC1)c1ccc(F)cc1F ZINC000040564874 562077909 /nfs/dbraw/zinc/07/79/09/562077909.db2.gz OKFSREZRWYUKLU-QFIPXVFZSA-N 1 2 510.358 3.164 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2cc(F)ccc2Br)CC1)c1ccc(F)cc1F ZINC000040564876 562077902 /nfs/dbraw/zinc/07/79/02/562077902.db2.gz OKFSREZRWYUKLU-JOCHJYFZSA-N 1 2 510.358 3.164 1 0 KGAFLO CN1C(=O)[C@@]23CCCC[N@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040698391 562079069 /nfs/dbraw/zinc/07/90/69/562079069.db2.gz AQPOLCZANFJXCT-DBQACOAFSA-N 1 2 509.647 3.063 1 0 KGAFLO CN1C(=O)[C@@]23CCCC[N@@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000040698391 562079066 /nfs/dbraw/zinc/07/90/66/562079066.db2.gz AQPOLCZANFJXCT-DBQACOAFSA-N 1 2 509.647 3.063 1 0 KGAFLO CCCC1=C(C(=O)OCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 ZINC000040801451 562079843 /nfs/dbraw/zinc/07/98/43/562079843.db2.gz FWBFLVNHTFQLIX-SANMLTNESA-N 1 2 520.630 3.209 1 0 KGAFLO CCCC1=C(C(=O)OCc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1 ZINC000040801455 562079872 /nfs/dbraw/zinc/07/98/72/562079872.db2.gz FWBFLVNHTFQLIX-AREMUKBSSA-N 1 2 520.630 3.209 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(F)cc2Br)CC1)c1ccc(F)cc1F ZINC000040812326 562079878 /nfs/dbraw/zinc/07/98/78/562079878.db2.gz OKJILZIVYOEPGV-JOCHJYFZSA-N 1 2 510.358 3.164 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(F)cc2Br)CC1)c1ccc(F)cc1F ZINC000040812328 562079886 /nfs/dbraw/zinc/07/98/86/562079886.db2.gz OKJILZIVYOEPGV-QFIPXVFZSA-N 1 2 510.358 3.164 1 0 KGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(N)c(N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000040866289 562081408 /nfs/dbraw/zinc/08/14/08/562081408.db2.gz HOSHHKFWIXYDEA-UHFFFAOYSA-N 1 2 503.006 3.426 1 0 KGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCCS(C)(=O)=O)nc2N)cc1I ZINC000040954759 562086545 /nfs/dbraw/zinc/08/65/45/562086545.db2.gz AAAAEENPAALFRN-UHFFFAOYSA-N 1 2 506.366 3.044 1 0 KGAFLO COc1cc(C(C)C)c(Oc2cnc(NCC[NH+]3CCOCC3)nc2N)cc1I ZINC000040955475 562086537 /nfs/dbraw/zinc/08/65/37/562086537.db2.gz IQEIDXMZRHBDKY-UHFFFAOYSA-N 1 2 513.380 3.332 1 0 KGAFLO Cn1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c2cc(N)c(N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000040972373 562086914 /nfs/dbraw/zinc/08/69/14/562086914.db2.gz YQDVUVPGVPWAER-UHFFFAOYSA-N 1 2 504.541 3.051 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000042807036 562089994 /nfs/dbraw/zinc/08/99/94/562089994.db2.gz DQCKFRNZRNLHHO-QMIHWGKISA-N 1 2 543.093 3.051 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000042807036 562089993 /nfs/dbraw/zinc/08/99/93/562089993.db2.gz DQCKFRNZRNLHHO-QMIHWGKISA-N 1 2 543.093 3.051 1 0 KGAFLO COc1ccc(C[NH+]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1OC ZINC000043060142 562645159 /nfs/dbraw/zinc/64/51/59/562645159.db2.gz ZJIKJCHYPWSESE-WUFINQPMSA-N 1 2 553.725 3.081 1 0 KGAFLO COc1ccc(CN2CC[NH+](C[C@@H](O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1OC ZINC000043060142 562645158 /nfs/dbraw/zinc/64/51/58/562645158.db2.gz ZJIKJCHYPWSESE-WUFINQPMSA-N 1 2 553.725 3.081 1 0 KGAFLO CCn1cc2c3c1cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)cc3N(C)S(=O)(=O)CC2 ZINC000043062570 562645232 /nfs/dbraw/zinc/64/52/32/562645232.db2.gz JRVZLAIIMIAJLW-NZQKXSOJSA-N 1 2 602.626 3.473 1 0 KGAFLO COc1cc2c(cc1OCCN1CC[NH+](CCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O ZINC000043063633 562645315 /nfs/dbraw/zinc/64/53/15/562645315.db2.gz QHWCTOMQZWBPJU-ZEQRLZLVSA-N 1 2 630.746 3.420 1 0 KGAFLO COc1ccc(CN2CC[NH+](C[C@@H](O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000043064747 562645308 /nfs/dbraw/zinc/64/53/08/562645308.db2.gz FWERBSUPPHRRLX-URLMMPGGSA-N 1 2 523.699 3.072 1 0 KGAFLO CCCCc1c(OC)cc(OC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 ZINC000043068008 562645475 /nfs/dbraw/zinc/64/54/75/562645475.db2.gz SPFMCCGDSGOJMP-UHFFFAOYSA-N 1 2 544.674 3.285 1 0 KGAFLO O=C(NCc1ccc(Cl)cc1)c1cn2c(CC[NH+]3CCOCC3)cc3cc(CN4CCOCC4)cc(c32)c1=O ZINC000043082577 562645885 /nfs/dbraw/zinc/64/58/85/562645885.db2.gz OXJGJNXRWWZNOW-UHFFFAOYSA-N 1 2 549.071 3.181 1 0 KGAFLO O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 ZINC000043119927 562646043 /nfs/dbraw/zinc/64/60/43/562646043.db2.gz DOOYNTNKDKEHHQ-IZZNHLLZSA-N 1 2 602.551 3.246 1 0 KGAFLO O=S(=O)(N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 ZINC000043119927 562646042 /nfs/dbraw/zinc/64/60/42/562646042.db2.gz DOOYNTNKDKEHHQ-IZZNHLLZSA-N 1 2 602.551 3.246 1 0 KGAFLO Brc1cnc2[nH]c(-c3ccc(C[NH+]4CCOCC4)cc3)nc2c1N1CCN(Cc2cncnc2)CC1 ZINC000043170397 562646514 /nfs/dbraw/zinc/64/65/14/562646514.db2.gz GHFLJXVPVDOMRW-UHFFFAOYSA-N 1 2 549.477 3.332 1 0 KGAFLO C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000043278807 562647357 /nfs/dbraw/zinc/64/73/57/562647357.db2.gz COLYYHZUZZINIF-CEJQVZHGSA-N 1 2 565.707 3.479 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCCc2ccccc2/C=C/CNC1=O ZINC000043543831 562649441 /nfs/dbraw/zinc/64/94/41/562649441.db2.gz RUZCGDCNWPZDNR-VBMJSSIWSA-N 1 2 534.701 3.094 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000043628350 562650355 /nfs/dbraw/zinc/65/03/55/562650355.db2.gz GHXHBLJSCVBDFR-WIYYLYMNSA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000043628350 562650354 /nfs/dbraw/zinc/65/03/54/562650354.db2.gz GHXHBLJSCVBDFR-WIYYLYMNSA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000043628352 562650352 /nfs/dbraw/zinc/65/03/52/562650352.db2.gz GHXHBLJSCVBDFR-NQIIRXRSSA-N 1 2 572.135 3.377 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@H]3CN(C(=O)NC(C)(C)C)CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000043628352 562650351 /nfs/dbraw/zinc/65/03/51/562650351.db2.gz GHXHBLJSCVBDFR-NQIIRXRSSA-N 1 2 572.135 3.377 1 0 KGAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCCc2ccccc2CCCNC1=O ZINC000044069251 562652058 /nfs/dbraw/zinc/65/20/58/562652058.db2.gz WPWXJGQXSMWEMZ-UPRLRBBYSA-N 1 2 536.717 3.014 1 0 KGAFLO Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000044281081 562652995 /nfs/dbraw/zinc/65/29/95/562652995.db2.gz NJYYUSFNCFXEEG-RUZDIDTESA-N 1 2 575.739 3.358 1 0 KGAFLO Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000044281085 562652971 /nfs/dbraw/zinc/65/29/71/562652971.db2.gz NJYYUSFNCFXEEG-VWLOTQADSA-N 1 2 575.739 3.358 1 0 KGAFLO CCCCN1C[C@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O ZINC000044305519 562653449 /nfs/dbraw/zinc/65/34/49/562653449.db2.gz GSCMPCDIQRJBIW-UZYORVLWSA-N 1 2 632.752 3.471 1 0 KGAFLO CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O ZINC000044305522 562653456 /nfs/dbraw/zinc/65/34/56/562653456.db2.gz GSCMPCDIQRJBIW-ZPZOKNLESA-N 1 2 632.752 3.471 1 0 KGAFLO COc1cc2c(cc1OCC[NH+]1CCN(COc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC1)N=C[C@@H]1CCCN1C2=O ZINC000044307215 562653932 /nfs/dbraw/zinc/65/39/32/562653932.db2.gz PQJINJAKZUKDTL-GOTSBHOMSA-N 1 2 616.719 3.378 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(CCC)C2=O)c1 ZINC000044350703 562654381 /nfs/dbraw/zinc/65/43/81/562654381.db2.gz GKMLMHBHJMGYTA-KCHLEUMXSA-N 1 2 572.697 3.448 1 0 KGAFLO CC[N@H+]1CCC[C@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351031 562654456 /nfs/dbraw/zinc/65/44/56/562654456.db2.gz MOUZVKTYPISKNR-SSEXGKCCSA-N 1 2 555.639 3.003 1 0 KGAFLO CC[N@@H+]1CCC[C@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351031 562654455 /nfs/dbraw/zinc/65/44/55/562654455.db2.gz MOUZVKTYPISKNR-SSEXGKCCSA-N 1 2 555.639 3.003 1 0 KGAFLO CC[N@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351034 562654471 /nfs/dbraw/zinc/65/44/71/562654471.db2.gz MOUZVKTYPISKNR-PMERELPUSA-N 1 2 555.639 3.003 1 0 KGAFLO CC[N@@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)NOC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351034 562654470 /nfs/dbraw/zinc/65/44/70/562654470.db2.gz MOUZVKTYPISKNR-PMERELPUSA-N 1 2 555.639 3.003 1 0 KGAFLO CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CC[NH+](CCO)CC4)cc3)ncc2c1=O ZINC000044351716 562654822 /nfs/dbraw/zinc/65/48/22/562654822.db2.gz QHXRDFSJUBZKCP-UHFFFAOYSA-N 1 2 554.651 3.476 1 0 KGAFLO COc1cc2[nH]c3nc[nH+]c(N4CCN(C(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)CC4)c3c2cc1OC ZINC000044352218 562655048 /nfs/dbraw/zinc/65/50/48/562655048.db2.gz URSWGFSZIPXVPM-UHFFFAOYSA-N 1 2 605.706 3.238 1 0 KGAFLO COc1cc2c(cc1OCCN1CC[NH+](CCN3C(=O)c4cccc5cccc(c54)C3=O)CC1)N=C[C@@H]1CCCN1C2=O ZINC000044352348 562655093 /nfs/dbraw/zinc/65/50/93/562655093.db2.gz IJNYZJHHEVZWAC-QHCPKHFHSA-N 1 2 581.673 3.462 1 0 KGAFLO COc1cc2c(cc1OCC[NH+]1CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC1)N=C[C@@H]1CCCN1C2=O ZINC000044352348 562655092 /nfs/dbraw/zinc/65/50/92/562655092.db2.gz IJNYZJHHEVZWAC-QHCPKHFHSA-N 1 2 581.673 3.462 1 0 KGAFLO O=C(CN1CC[NH+](Cc2cccc3c2OCO3)CC1)Nc1ccc2c(c1)CCc1nnc(Cc3ccccc3)n1-2 ZINC000044359378 562655451 /nfs/dbraw/zinc/65/54/51/562655451.db2.gz NACPXUWXACLEPF-UHFFFAOYSA-N 1 2 536.636 3.442 1 0 KGAFLO COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(C(=O)C[NH+]1CCC1)CC2 ZINC000044404720 562656518 /nfs/dbraw/zinc/65/65/18/562656518.db2.gz DUOSEXDXCYSSSZ-UHFFFAOYSA-N 1 2 530.564 3.287 1 0 KGAFLO COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(C(=O)Cn1cc[nH+]c1)CC2 ZINC000044405179 562656625 /nfs/dbraw/zinc/65/66/25/562656625.db2.gz VTRPSKIFOIGMRA-UHFFFAOYSA-N 1 2 541.547 3.478 1 0 KGAFLO COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000044417483 562657110 /nfs/dbraw/zinc/65/71/10/562657110.db2.gz LHPWXQGWRROKPC-XUEUYAKLSA-N 1 2 587.146 3.068 1 0 KGAFLO COCCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000044417483 562657109 /nfs/dbraw/zinc/65/71/09/562657109.db2.gz LHPWXQGWRROKPC-XUEUYAKLSA-N 1 2 587.146 3.068 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H](CS(C)(=O)=O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000044431450 562657845 /nfs/dbraw/zinc/65/78/45/562657845.db2.gz WWQJVAJFVHSUTB-ADLFWFRXSA-N 1 2 564.133 3.007 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H](CS(C)(=O)=O)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000044431450 562657844 /nfs/dbraw/zinc/65/78/44/562657844.db2.gz WWQJVAJFVHSUTB-ADLFWFRXSA-N 1 2 564.133 3.007 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH]c(C2CCC2)[nH+]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000045285271 562660136 /nfs/dbraw/zinc/66/01/36/562660136.db2.gz CWKKEWJMUOIZFW-VXKWHMMOSA-N 1 2 509.607 3.495 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH+]c(C2CCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000045285271 562660135 /nfs/dbraw/zinc/66/01/35/562660135.db2.gz CWKKEWJMUOIZFW-VXKWHMMOSA-N 1 2 509.607 3.495 1 0 KGAFLO O=C(Nc1ccc(Br)cc1)N(CC[NH+]1CCOCC1)C[C@@H](O)COCc1ccc(F)cc1 ZINC000045324046 562661185 /nfs/dbraw/zinc/66/11/85/562661185.db2.gz ICCBIZPOVKDPTI-JOCHJYFZSA-N 1 2 510.404 3.332 1 0 KGAFLO O=C(Nc1ccc(Br)cc1)N(CC[NH+]1CCOCC1)C[C@H](O)COCc1ccc(F)cc1 ZINC000045324049 562661164 /nfs/dbraw/zinc/66/11/64/562661164.db2.gz ICCBIZPOVKDPTI-QFIPXVFZSA-N 1 2 510.404 3.332 1 0 KGAFLO C[NH+]1CCN([C@H](C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000045350469 562661694 /nfs/dbraw/zinc/66/16/94/562661694.db2.gz SUSNZABWYKSXAH-VWLOTQADSA-N 1 2 506.628 3.216 1 0 KGAFLO C[NH+]1CCN([C@@H](C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000045350471 562661696 /nfs/dbraw/zinc/66/16/96/562661696.db2.gz SUSNZABWYKSXAH-RUZDIDTESA-N 1 2 506.628 3.216 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605068 562665279 /nfs/dbraw/zinc/66/52/79/562665279.db2.gz JLWLTAHQSRGULW-SFHVURJKSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605068 562665278 /nfs/dbraw/zinc/66/52/78/562665278.db2.gz JLWLTAHQSRGULW-SFHVURJKSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605070 562665291 /nfs/dbraw/zinc/66/52/91/562665291.db2.gz JLWLTAHQSRGULW-GOSISDBHSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3)C2)c2ccccc2n1 ZINC000049605070 562665290 /nfs/dbraw/zinc/66/52/90/562665290.db2.gz JLWLTAHQSRGULW-GOSISDBHSA-N 1 2 532.464 3.480 1 0 KGAFLO COc1cc(-c2cc(SC)nc([N-]c3nc(NCCC[NH+]4CCOCC4)nc(NCCC[NH+]4CCOCC4)n3)n2)cc(OC)c1OC ZINC000049615776 562666646 /nfs/dbraw/zinc/66/66/46/562666646.db2.gz UYYCWHKPFUAAQE-UHFFFAOYSA-N 1 2 670.841 3.088 1 0 KGAFLO O=C(Nc1nc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1CCCn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000049625976 562666912 /nfs/dbraw/zinc/66/69/12/562666912.db2.gz QULFWNNJPFFPRI-UHFFFAOYSA-N 1 2 586.118 3.229 1 0 KGAFLO Nc1cccc(Nc2nc(NCCO)[nH+]c(NCCc3ccc(Nc4nc(NCCO)nc(Nc5cccc(F)c5)n4)cc3)n2)c1 ZINC000049680334 562669194 /nfs/dbraw/zinc/66/91/94/562669194.db2.gz PZDDCQKQDGANEZ-UHFFFAOYSA-N 1 2 627.689 3.472 1 0 KGAFLO Nc1cccc(Nc2nc(NCCO)[nH+]c(NCCc3ccc(Nc4nc(NCCO)nc(Nc5ccc(F)cc5)n4)cc3)n2)c1 ZINC000049694424 562669300 /nfs/dbraw/zinc/66/93/00/562669300.db2.gz XCORMDJQHJFODA-UHFFFAOYSA-N 1 2 627.689 3.472 1 0 KGAFLO C[C@H](Nc1nc(Nc2cccc(N)c2)nc(NCCO)[nH+]1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1 ZINC000049694515 562669384 /nfs/dbraw/zinc/66/93/84/562669384.db2.gz NQHSPQIPFAFGGZ-SFHVURJKSA-N 1 2 624.714 3.433 1 0 KGAFLO C[C@@H](Nc1nc(Nc2cccc(N)c2)nc(NCCO)[nH+]1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1 ZINC000049694516 562669393 /nfs/dbraw/zinc/66/93/93/562669393.db2.gz NQHSPQIPFAFGGZ-GOSISDBHSA-N 1 2 624.714 3.433 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCc1ccccc1 ZINC000049695559 562670697 /nfs/dbraw/zinc/67/06/97/562670697.db2.gz CSXUWPFDACHWNE-DQEYMECFSA-N 1 2 530.629 3.371 1 0 KGAFLO CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1ccccc1 ZINC000049695559 562670696 /nfs/dbraw/zinc/67/06/96/562670696.db2.gz CSXUWPFDACHWNE-DQEYMECFSA-N 1 2 530.629 3.371 1 0 KGAFLO CCC1=C2C(=[NH+]c3ccc4c(cnn4Cc4ccccc4)c3)NC=N[C@H]2NC1=NC(=O)OCCN1CCOCC1 ZINC000049710128 562671562 /nfs/dbraw/zinc/67/15/62/562671562.db2.gz KEVRXXIPROHNSG-NDEPHWFRSA-N 1 2 540.628 3.440 1 0 KGAFLO CCC1=C2C(=[NH+]c3ccc4c(cnn4Cc4ccccc4)c3)NC=N[C@@H]2NC1=NC(=O)OCCN1CCOCC1 ZINC000049710130 562671544 /nfs/dbraw/zinc/67/15/44/562671544.db2.gz KEVRXXIPROHNSG-MUUNZHRXSA-N 1 2 540.628 3.440 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000049711246 562672030 /nfs/dbraw/zinc/67/20/30/562672030.db2.gz DEDCIYAUDUXGNR-SFHVURJKSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000049711246 562672029 /nfs/dbraw/zinc/67/20/29/562672029.db2.gz DEDCIYAUDUXGNR-SFHVURJKSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000049711250 562672033 /nfs/dbraw/zinc/67/20/33/562672033.db2.gz DEDCIYAUDUXGNR-GOSISDBHSA-N 1 2 532.464 3.480 1 0 KGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@@H](NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1 ZINC000049711250 562672032 /nfs/dbraw/zinc/67/20/32/562672032.db2.gz DEDCIYAUDUXGNR-GOSISDBHSA-N 1 2 532.464 3.480 1 0 KGAFLO CCOc1ccc(CN2CC[N@@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000049720573 562672045 /nfs/dbraw/zinc/67/20/45/562672045.db2.gz OMVIYEGFPJBUMA-IMCYRGBISA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(CN2CC[N@H+](C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000049720573 562672044 /nfs/dbraw/zinc/67/20/44/562672044.db2.gz OMVIYEGFPJBUMA-IMCYRGBISA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(C[N@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000049720573 562672043 /nfs/dbraw/zinc/67/20/43/562672043.db2.gz OMVIYEGFPJBUMA-IMCYRGBISA-N 1 2 657.856 3.266 1 0 KGAFLO CCOc1ccc(C[N@@H+]2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)cn1 ZINC000049720573 562672042 /nfs/dbraw/zinc/67/20/42/562672042.db2.gz OMVIYEGFPJBUMA-IMCYRGBISA-N 1 2 657.856 3.266 1 0 KGAFLO CC(C)(C)NC(=O)[C@H]1N(C[C@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000049733939 562673355 /nfs/dbraw/zinc/67/33/55/562673355.db2.gz FPOGADOXSWEXEE-AWVJDWFHSA-N 1 2 741.037 3.164 1 0 KGAFLO c1ccc2c(c1)[nH]c1c2CCN(c2ncnc(N3CCN(CCC[NH+]4CCOCC4)CC3)n2)[C@H]1c1ccc2c(c1)CCO2 ZINC000049744809 562673461 /nfs/dbraw/zinc/67/34/61/562673461.db2.gz MLFBDCLOABMUNJ-HKBQPEDESA-N 1 2 580.737 3.284 1 0 KGAFLO c1ccc2c(c1)[nH]c1c2CCN(c2ncnc(N3CCN(CCC[NH+]4CCOCC4)CC3)n2)[C@@H]1c1ccc2c(c1)CCO2 ZINC000049744811 562673471 /nfs/dbraw/zinc/67/34/71/562673471.db2.gz MLFBDCLOABMUNJ-WJOKGBTCSA-N 1 2 580.737 3.284 1 0 KGAFLO CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CC[NH+](CCC[NH+](C)C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049746564 562674519 /nfs/dbraw/zinc/67/45/19/562674519.db2.gz GYSJGWRPHHOVIU-PMERELPUSA-N 1 2 679.863 3.257 1 0 KGAFLO CCC(=O)N[C@H]1C[C@@H](n2cnc3c2nc(NCCc2cn(C)c[nH+]2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000049746981 562674678 /nfs/dbraw/zinc/67/46/78/562674678.db2.gz CEIXOLCMCOWYMV-MDULWEFBSA-N 1 2 609.735 3.020 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3o2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000049756427 562674996 /nfs/dbraw/zinc/67/49/96/562674996.db2.gz OXDWZBAYLRPOQJ-UCLAIMLFSA-N 1 2 544.077 3.316 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3o2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000049756427 562674995 /nfs/dbraw/zinc/67/49/95/562674995.db2.gz OXDWZBAYLRPOQJ-UCLAIMLFSA-N 1 2 544.077 3.316 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2nc3cc(Cl)ccc3s2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000049757228 562675725 /nfs/dbraw/zinc/67/57/25/562675725.db2.gz ZTOIPRGDUQHISA-JLJPHGGASA-N 1 2 561.133 3.179 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2nc3cc(Cl)ccc3s2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000049757228 562675724 /nfs/dbraw/zinc/67/57/24/562675724.db2.gz ZTOIPRGDUQHISA-JLJPHGGASA-N 1 2 561.133 3.179 1 0 KGAFLO CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4C[C@H]5CC[C@@H](C4)O5)c3s2)CC1 ZINC000049757270 562675776 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ZINC000049765562 562676939 /nfs/dbraw/zinc/67/69/39/562676939.db2.gz OQIKEPYAYSUVPR-MXPNKOIYSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H]1c2cccc(F)c2C[C@H]1O ZINC000049765562 562676938 /nfs/dbraw/zinc/67/69/38/562676938.db2.gz OQIKEPYAYSUVPR-MXPNKOIYSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H]1c2cccc(F)c2C[C@H]1O ZINC000049765562 562676937 /nfs/dbraw/zinc/67/69/37/562676937.db2.gz OQIKEPYAYSUVPR-MXPNKOIYSA-N 1 2 649.783 3.145 1 0 KGAFLO CC(C)(O)CC[NH+]1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049766670 562677137 /nfs/dbraw/zinc/67/71/37/562677137.db2.gz JKDDYURFOLUIJB-UHFFFAOYSA-N 1 2 534.622 3.442 1 0 KGAFLO CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)cc(F)c3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000049766888 562677286 /nfs/dbraw/zinc/67/72/86/562677286.db2.gz JEZONOMJOXBMHF-SOVGHPHASA-N 1 2 561.083 3.190 1 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2 680.791 3.386 1 0 KGAFLO O=C(CN1CCN(c2c3nc(-c4ccc(C[NH+]5CCOCC5)cc4)[nH]c3ncc2Cl)CC1)Nc1nccs1 ZINC000049777069 562679590 /nfs/dbraw/zinc/67/95/90/562679590.db2.gz GJCRGNNUWDUYFF-UHFFFAOYSA-N 1 2 553.092 3.328 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)CCC)CC[NH2+]2)c1 ZINC000049777404 562679988 /nfs/dbraw/zinc/67/99/88/562679988.db2.gz KOUPBDFEJJZQLP-NHKHRBQYSA-N 1 2 622.779 3.251 1 0 KGAFLO Cc1cc(=O)oc2c1ccc1c2C(=O)C(CN2CCN(c3ccccn3)CC2)(C[NH+]2CCN(c3ccccn3)CC2)CO1 ZINC000049777597 562680311 /nfs/dbraw/zinc/68/03/11/562680311.db2.gz TZIUGVDLSTYRBJ-UHFFFAOYSA-N 1 2 580.689 3.097 1 0 KGAFLO C[C@@H](NC(=O)c1cc(NCC[C@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049780687 562682069 /nfs/dbraw/zinc/68/20/69/562682069.db2.gz WGADIRVPWBCVGT-PIIWDFAUSA-N 1 2 542.677 3.447 1 0 KGAFLO C[C@@H](NC(=O)c1cc(NCC[C@@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049780688 562682062 /nfs/dbraw/zinc/68/20/62/562682062.db2.gz WGADIRVPWBCVGT-NGOKVRLYSA-N 1 2 542.677 3.447 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnoc3C)CC[NH2+]2)c1 ZINC000049783627 562683141 /nfs/dbraw/zinc/68/31/41/562683141.db2.gz JFYSYINVGNDMGK-LXQNXJGFSA-N 1 2 661.772 3.197 1 0 KGAFLO CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[N@@H+](C)C[C@H](O)c4nccs4)cc1c32 ZINC000049784204 562683520 /nfs/dbraw/zinc/68/35/20/562683520.db2.gz XSHMDFQMXDYBHH-QFIPXVFZSA-N 1 2 552.056 3.183 1 0 KGAFLO CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[N@H+](C)C[C@H](O)c4nccs4)cc1c32 ZINC000049784204 562683519 /nfs/dbraw/zinc/68/35/19/562683519.db2.gz XSHMDFQMXDYBHH-QFIPXVFZSA-N 1 2 552.056 3.183 1 0 KGAFLO Cc1cc(N2CC[NH+](CC(=O)NCCF)CC2)cc2nc(-c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(Cl)c3)[nH]c21 ZINC000049784464 562683627 /nfs/dbraw/zinc/68/36/27/562683627.db2.gz CNSKMPGFRZEZNV-XMMPIXPASA-N 1 2 582.080 3.233 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CC[NH2+]2)c1 ZINC000049784686 562683711 /nfs/dbraw/zinc/68/37/11/562683711.db2.gz AGLLENADHFXJJA-YPKYBTACSA-N 1 2 688.842 3.250 1 0 KGAFLO CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[N@@H+](C)C[C@@H](O)c4nccs4)cc1c32 ZINC000049793276 562684689 /nfs/dbraw/zinc/68/46/89/562684689.db2.gz XSHMDFQMXDYBHH-JOCHJYFZSA-N 1 2 552.056 3.183 1 0 KGAFLO CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[N@H+](C)C[C@@H](O)c4nccs4)cc1c32 ZINC000049793276 562684688 /nfs/dbraw/zinc/68/46/88/562684688.db2.gz XSHMDFQMXDYBHH-JOCHJYFZSA-N 1 2 552.056 3.183 1 0 KGAFLO COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC[NH2+]2)c1 ZINC000049793789 562685187 /nfs/dbraw/zinc/68/51/87/562685187.db2.gz YCZNILRLCNILQB-LVVLYVGBSA-N 1 2 684.806 3.030 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccnc3)CC[NH2+]2)c1 ZINC000049793939 562685324 /nfs/dbraw/zinc/68/53/24/562685324.db2.gz JHSBDGNXDGWDBT-YPKYBTACSA-N 1 2 657.784 3.295 1 0 KGAFLO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccncc3)CC[NH2+]2)c1 ZINC000049802646 562685823 /nfs/dbraw/zinc/68/58/23/562685823.db2.gz MCXKQZCXENNNEH-YPKYBTACSA-N 1 2 657.784 3.295 1 0 KGAFLO COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1 ZINC000049802648 562685887 /nfs/dbraw/zinc/68/58/87/562685887.db2.gz CQQMWBPWYUPVOC-PPESYSCFSA-N 1 2 684.806 3.197 1 0 in-vitro KGAFLO Cc1nn(C)c2ncc(C[N@H+]3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12 ZINC000049871991 562689706 /nfs/dbraw/zinc/68/97/06/562689706.db2.gz JZVBSCXBZJRRCG-WECVALJESA-N 1 2 681.882 3.062 1 0 KGAFLO Cc1nn(C)c2ncc(C[N@@H+]3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12 ZINC000049871991 562689705 /nfs/dbraw/zinc/68/97/05/562689705.db2.gz JZVBSCXBZJRRCG-WECVALJESA-N 1 2 681.882 3.062 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000049871999 562689694 /nfs/dbraw/zinc/68/96/94/562689694.db2.gz GOVFYIPWKUFSHK-KYBMZIDPSA-N 1 2 652.840 3.348 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000049871999 562689693 /nfs/dbraw/zinc/68/96/93/562689693.db2.gz GOVFYIPWKUFSHK-KYBMZIDPSA-N 1 2 652.840 3.348 1 0 KGAFLO CC(C)(C)NC(=O)[C@H]1N(C[C@@H](O)CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C ZINC000049877773 562690261 /nfs/dbraw/zinc/69/02/61/562690261.db2.gz FPOGADOXSWEXEE-PBQPBTNOSA-N 1 2 741.037 3.164 1 0 KGAFLO CC(C)Oc1ccccc1N1CC[NH+](CCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1 ZINC000049878247 562690508 /nfs/dbraw/zinc/69/05/08/562690508.db2.gz XWPIZNTTXXYPQJ-UHFFFAOYSA-N 1 2 555.079 3.062 1 0 KGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I ZINC000049878275 562690524 /nfs/dbraw/zinc/69/05/24/562690524.db2.gz RQMPLNBPKOBZCO-UHFFFAOYSA-N 1 2 561.446 3.424 1 0 KGAFLO C[NH2+]c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 ZINC000049888882 562691577 /nfs/dbraw/zinc/69/15/77/562691577.db2.gz MFQZSFZGLACSHP-LPOYSWGPSA-N 1 2 660.837 3.267 1 0 in-vivo KGAFLO CN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000049889158 562691820 /nfs/dbraw/zinc/69/18/20/562691820.db2.gz DQCKFRNZRNLHHO-DJKXOVBDSA-N 1 2 543.093 3.051 1 0 KGAFLO CN(C)C(=O)[C@@H]1CC[C@@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C1 ZINC000049889158 562691819 /nfs/dbraw/zinc/69/18/19/562691819.db2.gz DQCKFRNZRNLHHO-DJKXOVBDSA-N 1 2 543.093 3.051 1 0 KGAFLO CC(=O)OC[C@]12C[C@H]3O[C@@]4(O)[C@@H](O[C@H](C)C[C@@]45[NH+]=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO ZINC000049932148 562694775 /nfs/dbraw/zinc/69/47/75/562694775.db2.gz FJPQTBPSHOQCML-ZMSWLOBGSA-N 1 2 660.830 3.052 1 0 KGAFLO CC(=O)OC[C@]12C[C@H]3O[C@]4(O)[C@@H](O[C@H](C)C[C@@]45[NH+]=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO ZINC000049932149 562694764 /nfs/dbraw/zinc/69/47/64/562694764.db2.gz FJPQTBPSHOQCML-WHRUQXEZSA-N 1 2 660.830 3.052 1 0 KGAFLO COC(=O)OC[C@]12C[C@H]3O[C@@]4(O)[C@@H](O[C@H](C)C[C@@]45[NH+]=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO ZINC000049932958 562694875 /nfs/dbraw/zinc/69/48/75/562694875.db2.gz IJBGFUBKHPRTLJ-ZGNVNMEPSA-N 1 2 676.829 3.272 1 0 KGAFLO COC(=O)OC[C@]12C[C@H]3O[C@]4(O)[C@@H](O[C@H](C)C[C@@]45[NH+]=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO ZINC000049932959 562694850 /nfs/dbraw/zinc/69/48/50/562694850.db2.gz IJBGFUBKHPRTLJ-WDWZINAHSA-N 1 2 676.829 3.272 1 0 KGAFLO CN(C)c1cccc2c1cccc2S(=O)(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000049942599 562695570 /nfs/dbraw/zinc/69/55/70/562695570.db2.gz PGJNLWRKGQTXCD-XMMPIXPASA-N 1 2 654.753 3.196 1 0 KGAFLO CCc1c2c(nc3ccc(OCCCn4cc[nH+]c4)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000053229324 562696649 /nfs/dbraw/zinc/69/66/49/562696649.db2.gz ILNNAVZJUCCNJH-NDEPHWFRSA-N 1 2 500.555 3.308 1 0 KGAFLO CCC[NH2+][C@@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2[NH2+]CCC)n1 ZINC000058468454 562697930 /nfs/dbraw/zinc/69/79/30/562697930.db2.gz QYFBRDOQAYEJGC-DQEYMECFSA-N 1 2 670.841 3.145 1 0 KGAFLO CN(C)c1cccc2c1cccc2S(=O)(=O)N1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058491927 562698197 /nfs/dbraw/zinc/69/81/97/562698197.db2.gz PGJNLWRKGQTXCD-DEOSSOPVSA-N 1 2 654.753 3.196 1 0 KGAFLO CCCCN(C)c1nc(NCCc2ccccc2OC)nc(N[C@H](Cc2c[nH]c3ncccc23)C(N)=O)[nH+]1 ZINC000058563801 562699426 /nfs/dbraw/zinc/69/94/26/562699426.db2.gz AXSIEBLMJCMGJS-OAQYLSRUSA-N 1 2 517.638 3.156 1 0 KGAFLO CCCCN(C)c1nc(N[C@H](Cc2c[nH]c3ncccc23)C(N)=O)nc(NCCc2ccccc2OC)[nH+]1 ZINC000058563801 562699425 /nfs/dbraw/zinc/69/94/25/562699425.db2.gz AXSIEBLMJCMGJS-OAQYLSRUSA-N 1 2 517.638 3.156 1 0 KGAFLO CCCCN(C)c1nc(NCCc2ccccc2OC)[nH+]c(N[C@H](Cc2c[nH]c3ncccc23)C(N)=O)n1 ZINC000058563801 562699424 /nfs/dbraw/zinc/69/94/24/562699424.db2.gz AXSIEBLMJCMGJS-OAQYLSRUSA-N 1 2 517.638 3.156 1 0 KGAFLO CCC[NH2+][C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2[NH2+]CCC)n1 ZINC000058582785 562699999 /nfs/dbraw/zinc/69/99/99/562699999.db2.gz SHUDAVMAAAQQNV-PLQXJYEYSA-N 1 2 640.815 3.136 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1)[C@@H](O)CCO ZINC000058584115 562700272 /nfs/dbraw/zinc/70/02/72/562700272.db2.gz WRZHRSLTVLZDMT-YDPTYEFTSA-N 1 2 629.758 3.402 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1)[C@@H](O)CCO ZINC000058584115 562700271 /nfs/dbraw/zinc/70/02/71/562700271.db2.gz WRZHRSLTVLZDMT-YDPTYEFTSA-N 1 2 629.758 3.402 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1)[C@@H](O)CO ZINC000058590210 562700304 /nfs/dbraw/zinc/70/03/04/562700304.db2.gz LWEKNEBZYNJHKX-ORYMTKCHSA-N 1 2 615.731 3.012 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1)[C@@H](O)CO ZINC000058590210 562700303 /nfs/dbraw/zinc/70/03/03/562700303.db2.gz LWEKNEBZYNJHKX-ORYMTKCHSA-N 1 2 615.731 3.012 1 0 KGAFLO C[NH+]1CCN(c2cc(N3CCCOC3=O)c3nc(-c4ncc(Cc5ccc(F)cc5)s4)c(O)c(=O)n3c2)CC1 ZINC000058591598 562700441 /nfs/dbraw/zinc/70/04/41/562700441.db2.gz DQYQGIDRVWVIQW-UHFFFAOYSA-N 1 2 550.616 3.352 1 0 KGAFLO Cc1cc(NCC[NH+](C)C)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000058599075 562700785 /nfs/dbraw/zinc/70/07/85/562700785.db2.gz MXFYEUZYULOCTL-SQKWSBCUSA-N 1 2 717.933 3.199 1 0 in-vivo KGAFLO CC[NH+](CC)CCNc1nc(N)nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)n1 ZINC000058603633 562700900 /nfs/dbraw/zinc/70/09/00/562700900.db2.gz PAHMSTDOEPXSAB-UHFFFAOYSA-N 1 2 515.644 3.156 1 0 KGAFLO C[NH+]1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1 ZINC000059255277 562701916 /nfs/dbraw/zinc/70/19/16/562701916.db2.gz BGMODZIUQQKLRO-UHFFFAOYSA-N 1 2 536.079 3.323 1 0 KGAFLO CCCCN(C)c1nc(NCCc2ccccc2OC)nc(N[C@@H](Cc2c[nH]c3ncccc23)C(N)=O)[nH+]1 ZINC000062260341 562704427 /nfs/dbraw/zinc/70/44/27/562704427.db2.gz AXSIEBLMJCMGJS-NRFANRHFSA-N 1 2 517.638 3.156 1 0 KGAFLO CCCCN(C)c1nc(N[C@@H](Cc2c[nH]c3ncccc23)C(N)=O)nc(NCCc2ccccc2OC)[nH+]1 ZINC000062260341 562704426 /nfs/dbraw/zinc/70/44/26/562704426.db2.gz AXSIEBLMJCMGJS-NRFANRHFSA-N 1 2 517.638 3.156 1 0 KGAFLO CCCCN(C)c1nc(NCCc2ccccc2OC)[nH+]c(N[C@@H](Cc2c[nH]c3ncccc23)C(N)=O)n1 ZINC000062260341 562704425 /nfs/dbraw/zinc/70/44/25/562704425.db2.gz AXSIEBLMJCMGJS-NRFANRHFSA-N 1 2 517.638 3.156 1 0 KGAFLO CCC[NH2+][C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2[NH2+]CCC)n1 ZINC000064373341 562704874 /nfs/dbraw/zinc/70/48/74/562704874.db2.gz SHUDAVMAAAQQNV-JWQCQUIFSA-N 1 2 640.815 3.136 1 0 KGAFLO COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3C[NH2+]CC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064436436 562705199 /nfs/dbraw/zinc/70/51/99/562705199.db2.gz YRPYLNFZCQQUNP-VUSUJWAUSA-N 1 2 621.731 3.089 1 0 KGAFLO COCCCN1C(=O)CO[C@H]2C=CC(OC[C@H]3C[NH2+]CC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064436439 562705190 /nfs/dbraw/zinc/70/51/90/562705190.db2.gz YRPYLNFZCQQUNP-IUAHSIEASA-N 1 2 621.731 3.089 1 0 KGAFLO COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3C[NH2+]CC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@H]21 ZINC000064436441 562705150 /nfs/dbraw/zinc/70/51/50/562705150.db2.gz YRPYLNFZCQQUNP-FTOUHTJISA-N 1 2 621.731 3.089 1 0 KGAFLO COCCCN1C(=O)CO[C@@H]2C=CC(OC[C@H]3C[NH2+]CC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=C[C@@H]21 ZINC000064436444 562705187 /nfs/dbraw/zinc/70/51/87/562705187.db2.gz YRPYLNFZCQQUNP-FRVZOEQDSA-N 1 2 621.731 3.089 1 0 KGAFLO CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc3cc[nH+]c(N)c3c2)c2ccccc2)CC1 ZINC000064512971 562706347 /nfs/dbraw/zinc/70/63/47/562706347.db2.gz GWAHRZFMBSFPNC-AREMUKBSSA-N 1 2 561.639 3.180 1 0 KGAFLO O[C@@H](COc1ccc(C(c2ccc(OC[C@H](O)C[NH+]3CCOCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1)CN1CCOCC1 ZINC000064526850 562706687 /nfs/dbraw/zinc/70/66/87/562706687.db2.gz LPLSKTIANYXCPW-DNQXCXABSA-N 1 2 622.603 3.241 1 0 KGAFLO O[C@H](COc1ccc(C(c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)cc2)(C(F)(F)F)C(F)(F)F)cc1)CN1CCOCC1 ZINC000064526852 562706697 /nfs/dbraw/zinc/70/66/97/562706697.db2.gz LPLSKTIANYXCPW-ZEQRLZLVSA-N 1 2 622.603 3.241 1 0 KGAFLO Cc1cc(C(C)(C)c2cc(C)c(OC[C@H](O)C[NH+]3CCOCC3)c(C)c2)cc(C)c1OC[C@H](O)CN1CCOCC1 ZINC000064527899 562707243 /nfs/dbraw/zinc/70/72/43/562707243.db2.gz BRCPXQMZHKUAFX-LOYHVIPDSA-N 1 2 570.771 3.390 1 0 KGAFLO Cc1cc(C(C)(C)c2cc(C)c(OC[C@@H](O)C[NH+]3CCOCC3)c(C)c2)cc(C)c1OC[C@@H](O)CN1CCOCC1 ZINC000064527903 562707219 /nfs/dbraw/zinc/70/72/19/562707219.db2.gz BRCPXQMZHKUAFX-KYJUHHDHSA-N 1 2 570.771 3.390 1 0 KGAFLO O=C(CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OCc1ccccc1 ZINC000064540310 562707720 /nfs/dbraw/zinc/70/77/20/562707720.db2.gz SLUYHZLLWFCYJG-GMAHTHKFSA-N 1 2 579.061 3.342 1 0 KGAFLO O=C(CN(c1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1)C1CC1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)OCc1ccccc1 ZINC000064540310 562707719 /nfs/dbraw/zinc/70/77/19/562707719.db2.gz SLUYHZLLWFCYJG-GMAHTHKFSA-N 1 2 579.061 3.342 1 0 KGAFLO O=C(CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OCc1ccccc1 ZINC000064540311 562707731 /nfs/dbraw/zinc/70/77/31/562707731.db2.gz SLUYHZLLWFCYJG-JTHBVZDNSA-N 1 2 579.061 3.342 1 0 KGAFLO O=C(CN(c1nc(Cl)nc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)OCc1ccccc1 ZINC000064540311 562707730 /nfs/dbraw/zinc/70/77/30/562707730.db2.gz SLUYHZLLWFCYJG-JTHBVZDNSA-N 1 2 579.061 3.342 1 0 KGAFLO CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)[nH+]c3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 ZINC000064559310 562708380 /nfs/dbraw/zinc/70/83/80/562708380.db2.gz VBXZFCCNNSNIRY-UHFFFAOYSA-N 1 2 577.633 3.326 1 0 KGAFLO Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c(C)c[nH+]1 ZINC000066074979 562709947 /nfs/dbraw/zinc/70/99/47/562709947.db2.gz SOTNGZPOQMJOPI-BVZFJXPGSA-N 1 2 521.659 3.402 1 0 KGAFLO Cc1c[nH+]c(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1 ZINC000066080165 562710719 /nfs/dbraw/zinc/71/07/19/562710719.db2.gz PQEGPXRQOCZFEH-DFBJGRDBSA-N 1 2 521.659 3.402 1 0 KGAFLO CN(C)S(=O)(=O)N1CC[NH+](C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000066097205 562710754 /nfs/dbraw/zinc/71/07/54/562710754.db2.gz JEZKKPXWSVQUPH-NBGIEHNGSA-N 1 2 557.519 3.473 1 0 in-vivo KGAFLO C[C@@H](C[C@@](C)(CS(=O)(=O)N1CC[NH+](CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 ZINC000066098590 562710954 /nfs/dbraw/zinc/71/09/54/562710954.db2.gz KPFZRWSNHNPUHB-SBUREZEXSA-N 1 2 562.495 3.213 1 0 KGAFLO CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)C[N@@H+](C)[C@]12C(=O)Nc1ccccc12 ZINC000066098634 562710935 /nfs/dbraw/zinc/71/09/35/562710935.db2.gz KEHHDNJIHJFFSM-MROLOFOFSA-N 1 2 541.604 3.447 1 0 KGAFLO CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)C[N@H+](C)[C@]12C(=O)Nc1ccccc12 ZINC000066098634 562710934 /nfs/dbraw/zinc/71/09/34/562710934.db2.gz KEHHDNJIHJFFSM-MROLOFOFSA-N 1 2 541.604 3.447 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000067923603 562715620 /nfs/dbraw/zinc/71/56/20/562715620.db2.gz NQXSBCTYTMQGGJ-WYFDDLIVSA-N 1 2 689.854 3.466 1 0 KGAFLO CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000067923603 562715619 /nfs/dbraw/zinc/71/56/19/562715619.db2.gz NQXSBCTYTMQGGJ-WYFDDLIVSA-N 1 2 689.854 3.466 1 0 KGAFLO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000071316300 562717900 /nfs/dbraw/zinc/71/79/00/562717900.db2.gz GRFJJAWWBOABJH-FNZWTVRRSA-N 1 2 586.629 3.299 1 0 KGAFLO CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000071316300 562717899 /nfs/dbraw/zinc/71/78/99/562717899.db2.gz GRFJJAWWBOABJH-FNZWTVRRSA-N 1 2 586.629 3.299 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317384 562718213 /nfs/dbraw/zinc/71/82/13/562718213.db2.gz CFRXEDVVVVCCFS-LXFBAYGMSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317384 562718212 /nfs/dbraw/zinc/71/82/12/562718212.db2.gz CFRXEDVVVVCCFS-LXFBAYGMSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317385 562718209 /nfs/dbraw/zinc/71/82/09/562718209.db2.gz CFRXEDVVVVCCFS-FIPFOOKPSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000071317385 562718208 /nfs/dbraw/zinc/71/82/08/562718208.db2.gz CFRXEDVVVVCCFS-FIPFOOKPSA-N 1 2 555.653 3.049 1 0 KGAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1 ZINC000071318667 562718653 /nfs/dbraw/zinc/71/86/53/562718653.db2.gz YTOGOMGUCNEXIR-UHFFFAOYSA-N 1 2 568.459 3.171 1 0 KGAFLO CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)[nH+]c(N5CCCCC5)n4)CC3)c(F)c21 ZINC000071318975 562718681 /nfs/dbraw/zinc/71/86/81/562718681.db2.gz NZMQDGNXQJHGSV-UHFFFAOYSA-N 1 2 512.561 3.413 1 0 KGAFLO CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1[nH+]cnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1 ZINC000071319019 562718666 /nfs/dbraw/zinc/71/86/66/562718666.db2.gz QNAOVZXVOZZSTA-UHFFFAOYSA-N 1 2 500.625 3.302 1 0 KGAFLO CCN(CC1CCN(C(=O)OC(C)C)CC1)c1[nH+]cnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F ZINC000071329783 562719024 /nfs/dbraw/zinc/71/90/24/562719024.db2.gz UTVCYBZANZGTEJ-UHFFFAOYSA-N 1 2 518.615 3.441 1 0 KGAFLO Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C[NH+]3CCOCC3)cc(N3CCOCC3)c2)n1 ZINC000071330036 562719097 /nfs/dbraw/zinc/71/90/97/562719097.db2.gz JQTSMXRKIUPZQM-UHFFFAOYSA-N 1 2 504.635 3.458 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000071330059 562719056 /nfs/dbraw/zinc/71/90/56/562719056.db2.gz XMCAETDASGAZSZ-CUNXSJBXSA-N 1 2 547.674 3.181 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000071330059 562719055 /nfs/dbraw/zinc/71/90/55/562719055.db2.gz XMCAETDASGAZSZ-CUNXSJBXSA-N 1 2 547.674 3.181 1 0 KGAFLO CCCCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071330068 562719113 /nfs/dbraw/zinc/71/91/13/562719113.db2.gz CNDFZFNVVGFVSZ-LVXARBLLSA-N 1 2 535.663 3.039 1 0 KGAFLO CCCCCN(C[C@@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000071330068 562719112 /nfs/dbraw/zinc/71/91/12/562719112.db2.gz CNDFZFNVVGFVSZ-LVXARBLLSA-N 1 2 535.663 3.039 1 0 KGAFLO Cc1[nH+]c2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccs2)s1 ZINC000071332020 562719354 /nfs/dbraw/zinc/71/93/54/562719354.db2.gz BKRSALHFUQRNDH-GMKZXUHWSA-N 1 2 524.668 3.218 1 0 KGAFLO Cc1[nH+]c2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@H]2c2cccs2)s1 ZINC000071332025 562719363 /nfs/dbraw/zinc/71/93/63/562719363.db2.gz BKRSALHFUQRNDH-QPTUXGOLSA-N 1 2 524.668 3.218 1 0 KGAFLO CCC[NH2+][C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2[NH2+]CCC)n1 ZINC000072100141 562720261 /nfs/dbraw/zinc/72/02/61/562720261.db2.gz QYFBRDOQAYEJGC-PLQXJYEYSA-N 1 2 670.841 3.145 1 0 KGAFLO CCC[NH2+][C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2[NH2+]CCC)n1 ZINC000072100142 562720256 /nfs/dbraw/zinc/72/02/56/562720256.db2.gz QYFBRDOQAYEJGC-JWQCQUIFSA-N 1 2 670.841 3.145 1 0 KGAFLO Cc1nc(C(=O)NC[C@H](O)C[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000072106486 562721039 /nfs/dbraw/zinc/72/10/39/562721039.db2.gz BZMIPAGTGZJILI-FQEVSTJZSA-N 1 2 560.482 3.480 1 0 KGAFLO Cc1nc(C(=O)NC[C@@H](O)C[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000072106487 562721049 /nfs/dbraw/zinc/72/10/49/562721049.db2.gz BZMIPAGTGZJILI-HXUWFJFHSA-N 1 2 560.482 3.480 1 0 KGAFLO O=C(Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)C(F)(F)Cl ZINC000072107077 562721204 /nfs/dbraw/zinc/72/12/04/562721204.db2.gz SZHARFNVMLXMCU-JOCHJYFZSA-N 1 2 544.912 3.176 1 0 KGAFLO O=C(Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)C(F)(F)Cl ZINC000072107078 562721165 /nfs/dbraw/zinc/72/11/65/562721165.db2.gz SZHARFNVMLXMCU-QFIPXVFZSA-N 1 2 544.912 3.176 1 0 KGAFLO CC(C)(C)C(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107505 562721284 /nfs/dbraw/zinc/72/12/84/562721284.db2.gz ANFUSMBDGYHMIS-AREMUKBSSA-N 1 2 516.568 3.390 1 0 KGAFLO CC(C)(C)C(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107506 562721267 /nfs/dbraw/zinc/72/12/67/562721267.db2.gz ANFUSMBDGYHMIS-SANMLTNESA-N 1 2 516.568 3.390 1 0 KGAFLO CCCC(=O)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107615 562721299 /nfs/dbraw/zinc/72/12/99/562721299.db2.gz AMJMMHUBNHQWSR-RUZDIDTESA-N 1 2 502.541 3.144 1 0 KGAFLO CCCC(=O)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 ZINC000072107616 562721294 /nfs/dbraw/zinc/72/12/94/562721294.db2.gz AMJMMHUBNHQWSR-VWLOTQADSA-N 1 2 502.541 3.144 1 0 KGAFLO CCOCC[NH+]1CCN(C(=O)c2cnc(NCc3ccc(CNc4ncc(F)cn4)cc3)nc2C(F)(F)F)CC1 ZINC000072109814 562721648 /nfs/dbraw/zinc/72/16/48/562721648.db2.gz HKDAUWBQNJQYOP-UHFFFAOYSA-N 1 2 562.572 3.443 1 0 KGAFLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072112793 562722214 /nfs/dbraw/zinc/72/22/14/562722214.db2.gz OZVBMTJYIDMWIL-IEBRIFOSSA-N 1 2 654.606 3.193 1 0 KGAFLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072112793 562722213 /nfs/dbraw/zinc/72/22/13/562722213.db2.gz OZVBMTJYIDMWIL-IEBRIFOSSA-N 1 2 654.606 3.193 1 0 KGAFLO CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000072113552 562722422 /nfs/dbraw/zinc/72/24/22/562722422.db2.gz WBNPYSMFOWAVRQ-KYJUHHDHSA-N 1 2 543.664 3.151 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072116657 562723212 /nfs/dbraw/zinc/72/32/12/562723212.db2.gz PBSHEHFWHVXHNW-YVPSIOQSSA-N 1 2 532.601 3.208 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])Cc2ccc(Cl)cc2)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072117036 562723342 /nfs/dbraw/zinc/72/33/42/562723342.db2.gz FAUDEVXHILGZGX-RSDPBLMXSA-N 1 2 528.009 3.380 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CCc2ccccc2)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072117125 562723329 /nfs/dbraw/zinc/72/33/29/562723329.db2.gz NXMSKQZWUOZGFA-JBUDQFAYSA-N 1 2 507.591 3.116 1 0 KGAFLO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072118967 562723759 /nfs/dbraw/zinc/72/37/59/562723759.db2.gz GFORVGYVHVFCPB-AHWVRZQESA-N 1 2 541.608 3.313 1 0 KGAFLO CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072120282 562724018 /nfs/dbraw/zinc/72/40/18/562724018.db2.gz OZVBMTJYIDMWIL-PSTBZSLISA-N 1 2 654.606 3.193 1 0 KGAFLO CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072120282 562724017 /nfs/dbraw/zinc/72/40/17/562724017.db2.gz OZVBMTJYIDMWIL-PSTBZSLISA-N 1 2 654.606 3.193 1 0 KGAFLO NC(=O)Cn1cc(C[NH+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 ZINC000072123732 562724935 /nfs/dbraw/zinc/72/49/35/562724935.db2.gz MRUDFYRAVDNBOV-UHFFFAOYSA-N 1 2 683.148 3.181 1 0 KGAFLO CNC(=O)Cn1cc(C[NH+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 ZINC000072123749 562724922 /nfs/dbraw/zinc/72/49/22/562724922.db2.gz QMYHDDOAZHTSGO-UHFFFAOYSA-N 1 2 697.175 3.441 1 0 KGAFLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072161453 562730217 /nfs/dbraw/zinc/73/02/17/562730217.db2.gz OZVBMTJYIDMWIL-QVKVAGHXSA-N 1 2 654.606 3.193 1 0 KGAFLO CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000072161453 562730216 /nfs/dbraw/zinc/73/02/16/562730216.db2.gz OZVBMTJYIDMWIL-QVKVAGHXSA-N 1 2 654.606 3.193 1 0 KGAFLO CN([C@@H]1CC[N@@H+](Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1 ZINC000072173406 562730940 /nfs/dbraw/zinc/73/09/40/562730940.db2.gz PMFSNRJSMDYKPZ-HXUWFJFHSA-N 1 2 523.688 3.178 1 0 KGAFLO CN([C@@H]1CC[N@H+](Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1 ZINC000072173406 562730939 /nfs/dbraw/zinc/73/09/39/562730939.db2.gz PMFSNRJSMDYKPZ-HXUWFJFHSA-N 1 2 523.688 3.178 1 0 KGAFLO COc1cc(N2CC[NH+](CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072177233 562731775 /nfs/dbraw/zinc/73/17/75/562731775.db2.gz UCAMAKXQBMFBLP-UHFFFAOYSA-N 1 2 542.065 3.364 1 0 KGAFLO COc1cc(N2CC[NH+](CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072177407 562731781 /nfs/dbraw/zinc/73/17/81/562731781.db2.gz KUSDVYURZLMGDW-UHFFFAOYSA-N 1 2 521.025 3.407 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4C[C@H](O)[C@@H](OCC5CC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000072182184 562732842 /nfs/dbraw/zinc/73/28/42/562732842.db2.gz XQBLYDOGTIKRAE-VXKWHMMOSA-N 1 2 534.646 3.066 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4C[C@H](O)[C@@H](OCC5CC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000072182184 562732841 /nfs/dbraw/zinc/73/28/41/562732841.db2.gz XQBLYDOGTIKRAE-VXKWHMMOSA-N 1 2 534.646 3.066 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4C[C@H](O)[C@@H](OC(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000072182333 562732838 /nfs/dbraw/zinc/73/28/38/562732838.db2.gz GRXDRZBYCBQOFV-SFTDATJTSA-N 1 2 522.635 3.064 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4C[C@H](O)[C@@H](OC(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000072182333 562732837 /nfs/dbraw/zinc/73/28/37/562732837.db2.gz GRXDRZBYCBQOFV-SFTDATJTSA-N 1 2 522.635 3.064 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4C[C@H](O)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000072184024 562732921 /nfs/dbraw/zinc/73/29/21/562732921.db2.gz LPAKCPZPWXQFRB-SFTDATJTSA-N 1 2 536.662 3.454 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4C[C@H](O)[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000072184024 562732920 /nfs/dbraw/zinc/73/29/20/562732920.db2.gz LPAKCPZPWXQFRB-SFTDATJTSA-N 1 2 536.662 3.454 1 0 KGAFLO CC[C@H](C)[C@@H]1[NH2+]C[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O ZINC000073165016 562734407 /nfs/dbraw/zinc/73/44/07/562734407.db2.gz OJESPZZSUUGAKK-IWSNZJKDSA-N 1 2 554.707 3.234 1 0 KGAFLO C[C@@H]1C[NH2+][C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2ccccc2O1 ZINC000073165019 562734398 /nfs/dbraw/zinc/73/43/98/562734398.db2.gz ARLDXWFDMIMAAS-ABNZCKJZSA-N 1 2 555.119 3.112 1 0 KGAFLO CNC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)c1 ZINC000073165172 562734375 /nfs/dbraw/zinc/73/43/75/562734375.db2.gz XLIMIVBSWRQHMQ-UHFFFAOYSA-N 1 2 504.037 3.388 1 0 KGAFLO CNC(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c2nc3c(s2)C[N@H+](C)CC3)c1 ZINC000073165172 562734374 /nfs/dbraw/zinc/73/43/74/562734374.db2.gz XLIMIVBSWRQHMQ-UHFFFAOYSA-N 1 2 504.037 3.388 1 0 KGAFLO CC[C@H](C)[C@@H]1[NH2+]C[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC1=O ZINC000073166162 562734477 /nfs/dbraw/zinc/73/44/77/562734477.db2.gz AHLASMIVHIZXPP-RCUSWNFXSA-N 1 2 550.744 3.389 1 0 KGAFLO CC[C@H](C)[C@@H]1[NH2+]CCOc2ccccc2CCCNC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O ZINC000073166165 562734491 /nfs/dbraw/zinc/73/44/91/562734491.db2.gz CKKKPTDEQLCSDS-WMSJLGCSSA-N 1 2 536.717 3.097 1 0 KGAFLO CC[C@H](C)[C@@H]1[NH2+]CCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)N(C)C1=O ZINC000073166169 562734470 /nfs/dbraw/zinc/73/44/70/562734470.db2.gz UKTFKKQZZNIQCZ-QIDJRYDTSA-N 1 2 557.135 3.360 1 0 KGAFLO CC[C@H](C)[C@@H]1[NH2+]C[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC)NC1=O ZINC000073168598 562734743 /nfs/dbraw/zinc/73/47/43/562734743.db2.gz QTYKFOHHZIMYIT-SBPKXREESA-N 1 2 536.717 3.143 1 0 KGAFLO CNC(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1NC(=O)c1nc2c(s1)C[N@@H+](C)CC2 ZINC000073168727 562734748 /nfs/dbraw/zinc/73/47/48/562734748.db2.gz PXPPQDNZBSIYOH-UHFFFAOYSA-N 1 2 504.037 3.388 1 0 KGAFLO CNC(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1NC(=O)c1nc2c(s1)C[N@H+](C)CC2 ZINC000073168727 562734747 /nfs/dbraw/zinc/73/47/47/562734747.db2.gz PXPPQDNZBSIYOH-UHFFFAOYSA-N 1 2 504.037 3.388 1 0 KGAFLO C[C@@H]1C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)NCCCc2ccccc2OCC[NH2+][C@@H](C2CC2)C(=O)N1C ZINC000073196219 562735065 /nfs/dbraw/zinc/73/50/65/562735065.db2.gz UMRFQLWVRFCHER-OXTYCOSGSA-N 1 2 574.644 3.089 1 0 KGAFLO COc1c(C)nccc1CN(C(=O)[C@H]1C[NH2+]CC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1)C1CC1 ZINC000073198462 562735784 /nfs/dbraw/zinc/73/57/84/562735784.db2.gz NFULMSSBRNLDMU-AREMUKBSSA-N 1 2 528.609 3.252 1 0 KGAFLO COc1ccccc1COCCCOc1ncc(N2C(=O)C[NH2+]C[C@@H]2C(=O)N(C)Cc2ccccc2Cl)cn1 ZINC000073198711 562735826 /nfs/dbraw/zinc/73/58/26/562735826.db2.gz GDXIQDDDUYBIEM-XMMPIXPASA-N 1 2 554.047 3.088 1 0 KGAFLO O=C(c1ccc(F)cc1)N1CC[NH+](CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1 ZINC000073222192 562736399 /nfs/dbraw/zinc/73/63/99/562736399.db2.gz ALUWLRFPKAHWAV-UHFFFAOYSA-N 1 2 538.645 3.438 1 0 KGAFLO C[N@H+]1CCc2nc(C(=O)Nc3cc(-c4nn[nH]n4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073386131 562738499 /nfs/dbraw/zinc/73/84/99/562738499.db2.gz YXCUTHJYEPRPLV-UHFFFAOYSA-N 1 2 515.024 3.208 1 0 KGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3cc(-c4nn[nH]n4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073386131 562738498 /nfs/dbraw/zinc/73/84/98/562738498.db2.gz YXCUTHJYEPRPLV-UHFFFAOYSA-N 1 2 515.024 3.208 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000080034731 562738830 /nfs/dbraw/zinc/73/88/30/562738830.db2.gz PIKMEJCYGLUULJ-OXQUHWIWSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000080034731 562738829 /nfs/dbraw/zinc/73/88/29/562738829.db2.gz PIKMEJCYGLUULJ-OXQUHWIWSA-N 1 2 700.922 3.260 1 0 KGAFLO CN(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)cc2)cc1 ZINC000082136652 562738975 /nfs/dbraw/zinc/73/89/75/562738975.db2.gz JJCXTESDQUXLCH-UHFFFAOYSA-N 1 2 640.745 3.249 1 0 KGAFLO CNC(=O)OCc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1 ZINC000082140015 562739303 /nfs/dbraw/zinc/73/93/03/562739303.db2.gz ASLGYDRQPOMBKT-MUUNZHRXSA-N 1 2 667.163 3.476 1 0 KGAFLO COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1 ZINC000082140259 562739394 /nfs/dbraw/zinc/73/93/94/562739394.db2.gz AYPJRNHUBXTUNJ-MUUNZHRXSA-N 1 2 667.163 3.476 1 0 KGAFLO CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000082140310 562739418 /nfs/dbraw/zinc/73/94/18/562739418.db2.gz PSOHETGWRJFINZ-GDTJYYTRSA-N 1 2 663.381 3.350 1 0 KGAFLO COc1ccccc1COCCCOc1ncc(N2C(=O)C[NH2+]C[C@@H]2C(=O)N(Cc2cc(CCNC(C)=O)ccc2Cl)C2CC2)cn1 ZINC000082140330 562739402 /nfs/dbraw/zinc/73/94/02/562739402.db2.gz GTUOCMVFHOGSAA-SSEXGKCCSA-N 1 2 665.191 3.299 1 0 KGAFLO CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1 ZINC000082140896 562739616 /nfs/dbraw/zinc/73/96/16/562739616.db2.gz JXAILWZNSYJFGF-GDLZYMKVSA-N 1 2 665.191 3.299 1 0 KGAFLO COP(=O)(OC)O[P@](=O)(OC)O[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O ZINC000082150059 562739755 /nfs/dbraw/zinc/73/97/55/562739755.db2.gz KZAOMCHSIGBHBC-KLZUBQIUSA-N 1 2 596.310 3.099 1 0 KGAFLO COP(=O)(OC)O[P@](=O)(OC)O[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O ZINC000082150062 562739731 /nfs/dbraw/zinc/73/97/31/562739731.db2.gz KZAOMCHSIGBHBC-XVQOOYNWSA-N 1 2 596.310 3.099 1 0 KGAFLO COP(=O)(OC)O[P@@](=O)(OC)O[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O ZINC000082150065 562739747 /nfs/dbraw/zinc/73/97/47/562739747.db2.gz KZAOMCHSIGBHBC-QYFITURISA-N 1 2 596.310 3.099 1 0 KGAFLO COP(=O)(OC)O[P@@](=O)(OC)O[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O ZINC000082150069 562739770 /nfs/dbraw/zinc/73/97/70/562739770.db2.gz KZAOMCHSIGBHBC-LDXRTKSGSA-N 1 2 596.310 3.099 1 0 KGAFLO COCCCc1cc(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c(Cl)c[n+]1[O-] ZINC000082151284 562739910 /nfs/dbraw/zinc/73/99/10/562739910.db2.gz VPKLIQOMYGJJOL-GDLZYMKVSA-N 1 2 607.107 3.405 1 0 KGAFLO COc1ccccc1COCCCOc1ncc(N2C(=O)C[NH2+]C[C@@H]2C(=O)N(Cc2cc(CNC(C)=O)ccc2Cl)C2CC2)cn1 ZINC000082152015 562739995 /nfs/dbraw/zinc/73/99/95/562739995.db2.gz BYGFJNIKVJSNFE-GDLZYMKVSA-N 1 2 651.164 3.256 1 0 KGAFLO COc1ccccc1COCCCOc1ncc(N2C(=O)C[NH2+]C[C@@H]2C(=O)N(Cc2cccc(OC)c2C)C2CC2)cn1 ZINC000082152018 562739997 /nfs/dbraw/zinc/73/99/97/562739997.db2.gz JAZMDEYERRPTCN-HHHXNRCGSA-N 1 2 589.693 3.284 1 0 KGAFLO CNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1 ZINC000082153838 562740203 /nfs/dbraw/zinc/74/02/03/562740203.db2.gz PLWDWVSFSKWXST-MUUNZHRXSA-N 1 2 589.092 3.482 1 0 KGAFLO COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2C(=O)NCc2ccccc2)cc1 ZINC000082154700 562740409 /nfs/dbraw/zinc/74/04/09/562740409.db2.gz NPPGMBVQAVMPHZ-AREMUKBSSA-N 1 2 503.599 3.302 1 0 KGAFLO COc1ccccc1COCCCOc1ncc(N2C(=O)C[NH2+]C[C@@H]2C(=O)N(Cc2cc(CC(=O)NC3CC3)ccc2Cl)C2CC2)cn1 ZINC000082155114 562740444 /nfs/dbraw/zinc/74/04/44/562740444.db2.gz DMCSJFCPAITRAA-SSEXGKCCSA-N 1 2 677.202 3.441 1 0 KGAFLO CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC(=O)N2c2cnc(OCCCOCc3ccccc3OC)nc2)C2CC2)c1 ZINC000082155830 562740567 /nfs/dbraw/zinc/74/05/67/562740567.db2.gz JKDIRCBEMAKZCS-GDLZYMKVSA-N 1 2 665.191 3.299 1 0 KGAFLO CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)C[NH+](C)C)CC3=CC[C@]12O ZINC000084586903 562743476 /nfs/dbraw/zinc/74/34/76/562743476.db2.gz LTCRWARLUWXHEF-ACRRQOBZSA-N 1 2 575.743 3.097 1 0 KGAFLO CC(C)N1Cc2c(nc(N3CC[NH+](CC(=O)N(C)C)CC3)nc2NC(c2ccccc2)c2ccccc2)C1=O ZINC000084633390 562745697 /nfs/dbraw/zinc/74/56/97/562745697.db2.gz YUCRALCIVJRUKP-UHFFFAOYSA-N 1 2 527.673 3.253 1 0 KGAFLO COc1ccc(-c2nc(Nc3cccc(NC(=O)NCC[NH+]4CCOCC4)c3)nc3nc[nH]c32)cc1OC ZINC000084634142 562745824 /nfs/dbraw/zinc/74/58/24/562745824.db2.gz DVILUUWSIUVTCY-UHFFFAOYSA-N 1 2 518.578 3.234 1 0 KGAFLO COc1cc(N2CCN(S(=O)(=O)CCC[NH+]3CCOCC3)CC2)ccc1Nc1nc2nc[nH]c2c(NC2CCCCC2)n1 ZINC000084670131 562748205 /nfs/dbraw/zinc/74/82/05/562748205.db2.gz QAURCZMNSYPBDT-UHFFFAOYSA-N 1 2 613.789 3.024 1 0 KGAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)Nc3ncccc3[C@@H]3CCC[N@H+]3C)ccc1OCC)[nH]c2=O ZINC000084670552 562748346 /nfs/dbraw/zinc/74/83/46/562748346.db2.gz NJKIWCUKXXHZFR-NRFANRHFSA-N 1 2 551.673 3.637 1 0 KGAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)Nc3ncccc3[C@@H]3CCC[N@@H+]3C)ccc1OCC)[nH]c2=O ZINC000084670552 562748345 /nfs/dbraw/zinc/74/83/45/562748345.db2.gz NJKIWCUKXXHZFR-NRFANRHFSA-N 1 2 551.673 3.637 1 0 KGAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)Nc3ncccc3[C@H]3CCC[N@H+]3C)ccc1OCC)[nH]c2=O ZINC000084670553 562748316 /nfs/dbraw/zinc/74/83/16/562748316.db2.gz NJKIWCUKXXHZFR-OAQYLSRUSA-N 1 2 551.673 3.637 1 0 KGAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)Nc3ncccc3[C@H]3CCC[N@@H+]3C)ccc1OCC)[nH]c2=O ZINC000084670553 562748315 /nfs/dbraw/zinc/74/83/15/562748315.db2.gz NJKIWCUKXXHZFR-OAQYLSRUSA-N 1 2 551.673 3.637 1 0 KGAFLO CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)[nH+]c1C ZINC000084670848 562748394 /nfs/dbraw/zinc/74/83/94/562748394.db2.gz KWBJOHCGATVVLU-JCYYIGJDSA-N 1 2 532.685 3.145 1 0 KGAFLO CC[NH+](/C=C1\C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21)CC ZINC000084672241 562748778 /nfs/dbraw/zinc/74/87/78/562748778.db2.gz AXBPEUZAQAUXCU-BLSNSCBQSA-N 1 2 670.829 3.428 1 0 KGAFLO CC[NH+](/C=C1/C(=O)Nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)cc21)CC ZINC000084672242 562748763 /nfs/dbraw/zinc/74/87/63/562748763.db2.gz AXBPEUZAQAUXCU-APEIPZFZSA-N 1 2 670.829 3.428 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CC[NH+](C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687829 562749029 /nfs/dbraw/zinc/74/90/29/562749029.db2.gz OWJOVPIFAIJRFW-RRPNLBNLSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687829 562749028 /nfs/dbraw/zinc/74/90/28/562749028.db2.gz OWJOVPIFAIJRFW-RRPNLBNLSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@@H](O)CN1CC[NH+](C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687830 562749018 /nfs/dbraw/zinc/74/90/18/562749018.db2.gz OWJOVPIFAIJRFW-SVBPBHIXSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@@H](O)C[NH+]1CCN(C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687830 562749017 /nfs/dbraw/zinc/74/90/17/562749017.db2.gz OWJOVPIFAIJRFW-SVBPBHIXSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CC[NH+](C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687831 562749040 /nfs/dbraw/zinc/74/90/40/562749040.db2.gz OWJOVPIFAIJRFW-KAYWLYCHSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687831 562749039 /nfs/dbraw/zinc/74/90/39/562749039.db2.gz OWJOVPIFAIJRFW-KAYWLYCHSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@@H](O)CN1CC[NH+](C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687832 562749013 /nfs/dbraw/zinc/74/90/13/562749013.db2.gz OWJOVPIFAIJRFW-SXOMAYOGSA-N 1 2 546.664 3.226 1 0 KGAFLO CC(=O)c1cc(C)ccc1OC[C@@H](O)C[NH+]1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1 ZINC000084687832 562749012 /nfs/dbraw/zinc/74/90/12/562749012.db2.gz OWJOVPIFAIJRFW-SXOMAYOGSA-N 1 2 546.664 3.226 1 0 KGAFLO COc1ccc2c(c1)c(CC(=O)NCC[NH+]1CCOCC1)c(C)n2C(=O)c1ccc(Br)cc1 ZINC000084688954 562749317 /nfs/dbraw/zinc/74/93/17/562749317.db2.gz IBDSQOPGNRXMSK-UHFFFAOYSA-N 1 2 514.420 3.400 1 0 KGAFLO COC(=O)C[N@@H+](CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084705882 562749916 /nfs/dbraw/zinc/74/99/16/562749916.db2.gz JNBHPWONNWXMFT-HSZRJFAPSA-N 1 2 539.377 3.151 1 0 KGAFLO COC(=O)C[N@H+](CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084705882 562749915 /nfs/dbraw/zinc/74/99/15/562749915.db2.gz JNBHPWONNWXMFT-HSZRJFAPSA-N 1 2 539.377 3.151 1 0 KGAFLO COC(=O)C[N@@H+](CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084705885 562749935 /nfs/dbraw/zinc/74/99/35/562749935.db2.gz JNBHPWONNWXMFT-QHCPKHFHSA-N 1 2 539.377 3.151 1 0 KGAFLO COC(=O)C[N@H+](CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084705885 562749934 /nfs/dbraw/zinc/74/99/34/562749934.db2.gz JNBHPWONNWXMFT-QHCPKHFHSA-N 1 2 539.377 3.151 1 0 KGAFLO COc1cc(C[NH+]2CCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)ccc1Cc1ccccc1 ZINC000084708691 562750230 /nfs/dbraw/zinc/75/02/30/562750230.db2.gz GHLKEKPRQLQWPT-UHFFFAOYSA-N 1 2 538.652 3.015 1 0 KGAFLO O=C(CN1C(=O)C2(CCCC2)[NH2+]C[C@H]1c1cc(F)cc(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 ZINC000084710973 562750545 /nfs/dbraw/zinc/75/05/45/562750545.db2.gz GFOFSWUKCXORBM-OUTSHDOLSA-N 1 2 558.589 3.168 1 0 KGAFLO CCN(C)c1nc2ccc(C(=O)N(CC[NH+]3CCOCC3)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1 ZINC000084728311 562751435 /nfs/dbraw/zinc/75/14/35/562751435.db2.gz WCLGDMOUQNNCRI-WUFINQPMSA-N 1 2 636.775 3.413 1 0 KGAFLO C/C=C1\C[N@@H+]2[C@H]3C[C@@]45c6ccccc6N(C(=O)c6ccc(OC)c(OC)c6)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O ZINC000084757957 562752468 /nfs/dbraw/zinc/75/24/68/562752468.db2.gz OHBRMEZFQBFOIN-RCZFUCNJSA-N 1 2 558.631 3.498 1 0 KGAFLO C/C=C1\C[N@H+]2[C@H]3C[C@@]45c6ccccc6N(C(=O)c6ccc(OC)c(OC)c6)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O ZINC000084757957 562752467 /nfs/dbraw/zinc/75/24/67/562752467.db2.gz OHBRMEZFQBFOIN-RCZFUCNJSA-N 1 2 558.631 3.498 1 0 KGAFLO COc1cc([C@H]2Oc3cc(OCCO)c4c(c3C[C@H]2O)[C@@H](CCn2cc[nH+]c2)Cc2cc(O)ccc2-4)cc(CCCO)c1O ZINC000085568112 565143045 /nfs/dbraw/zinc/14/30/45/565143045.db2.gz IPOQGXKKGSFTAO-IACQZWOGSA-O 1 2 603.692 3.452 1 0 biogenic,in-vitro KGAFLO C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2cc(N)ncc2CC(=O)N2CC(C[NH2+]C)C2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594639 291772575 /nfs/dbraw/zinc/77/25/75/291772575.db2.gz XYBNSKHUVIZBOE-KFSJRQHYSA-N 1 2 574.678 3.195 1 0 biogenic,in-vitro KGAFLO C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)[nH+]cc2CC(=O)N2CCC2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594658 560064307 /nfs/dbraw/zinc/06/43/07/560064307.db2.gz BIUMQWRLLBPNQJ-XOOXLRITSA-N 1 2 561.635 3.112 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(CCCO)c2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595282 560063843 /nfs/dbraw/zinc/06/38/43/560063843.db2.gz OPJSOGCUCALULH-YLARBCNXSA-N 1 2 538.597 3.097 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(CCCO)c2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595282 560063841 /nfs/dbraw/zinc/06/38/41/560063841.db2.gz OPJSOGCUCALULH-YLARBCNXSA-N 1 2 538.597 3.097 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c3c2O[C@@]1(C)CCCc1c(N)[nH+]ccc1C3 ZINC000085595296 560063888 /nfs/dbraw/zinc/06/38/88/560063888.db2.gz GHRNHSKZXDJVHA-CVGLZXOCSA-N 1 2 506.555 3.467 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c3c2O[C@@]1(C)CCCc1c(N)[nH+]ccc1C3 ZINC000085595296 560063887 /nfs/dbraw/zinc/06/38/87/560063887.db2.gz GHRNHSKZXDJVHA-CVGLZXOCSA-N 1 2 506.555 3.467 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c([C@H](CCO)c3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595297 560063939 /nfs/dbraw/zinc/06/39/39/560063939.db2.gz SWRFKKMHJZRRAZ-IODRWAEKSA-N 1 2 524.570 3.074 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c([C@H](CCO)c3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595297 560063937 /nfs/dbraw/zinc/06/39/37/560063937.db2.gz SWRFKKMHJZRRAZ-IODRWAEKSA-N 1 2 524.570 3.074 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c([C@H](CCCO)c3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595299 560063881 /nfs/dbraw/zinc/06/38/81/560063881.db2.gz JCBDWRRBOHDFJS-IHLDYDABSA-N 1 2 538.597 3.464 1 0 biogenic,in-vitro KGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c([C@H](CCCO)c3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595299 560063879 /nfs/dbraw/zinc/06/38/79/560063879.db2.gz JCBDWRRBOHDFJS-IHLDYDABSA-N 1 2 538.597 3.464 1 0 biogenic,in-vitro KGAFLO CC[NH2+][C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCO)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H]1[C@H](c2cc[nH+]c(N)c2)C=C[C@@H]1C(=O)[O-] ZINC000085596561 291781544 /nfs/dbraw/zinc/78/15/44/291781544.db2.gz JSLCSRSBHPTWFQ-GMVBVHGOSA-N 1 2 723.820 3.262 1 0 biogenic,in-vitro KGAFLO CC[NH2+][C@H](COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O)[C@H](CC(=O)[O-])Cc1cc[nH+]c(N)c1 ZINC000085596598 291781553 /nfs/dbraw/zinc/78/15/53/291781553.db2.gz LUDNGCUFGCJAIQ-VYTBTSRTSA-N 1 2 655.745 3.317 1 0 biogenic,in-vitro KGAFLO CC[C@H](CO)CC[C@@H](C[C@@H](CCc1cc(OCCO)c(O)cc1-c1cc[nH+]c(N)c1)OC(C)=O)OC(C)=O ZINC000085629417 291782728 /nfs/dbraw/zinc/78/27/28/291782728.db2.gz MVLVWYQWMFUTLG-NKKJXINNSA-N 1 2 532.634 3.392 1 0 biogenic,in-vitro KGAFLO CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](c2cc[nH+]c(N)c2)[C@H](CO)Cc2ccc[nH]2)c1 ZINC000085631449 291780779 /nfs/dbraw/zinc/78/07/79/291780779.db2.gz LMTNTLPLGZVRFW-DAYCUVESSA-N 1 2 594.729 3.486 1 0 biogenic,in-vitro KGAFLO CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536542 562753940 /nfs/dbraw/zinc/75/39/40/562753940.db2.gz CPUSLIQWJPPCAC-YXKTVTGNSA-N 1 2 798.933 3.342 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536542 562753939 /nfs/dbraw/zinc/75/39/39/562753939.db2.gz CPUSLIQWJPPCAC-YXKTVTGNSA-N 1 2 798.933 3.342 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 ZINC000095536543 562753910 /nfs/dbraw/zinc/75/39/10/562753910.db2.gz WFOVKVGGLBZBPE-OWIQAHIBSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 ZINC000095536543 562753909 /nfs/dbraw/zinc/75/39/09/562753909.db2.gz WFOVKVGGLBZBPE-OWIQAHIBSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 ZINC000095536544 562753914 /nfs/dbraw/zinc/75/39/14/562753914.db2.gz WFOVKVGGLBZBPE-ZJKZPDEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 ZINC000095536544 562753913 /nfs/dbraw/zinc/75/39/13/562753913.db2.gz WFOVKVGGLBZBPE-ZJKZPDEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536545 562753894 /nfs/dbraw/zinc/75/38/94/562753894.db2.gz WFOVKVGGLBZBPE-LJADHVKFSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536545 562753893 /nfs/dbraw/zinc/75/38/93/562753893.db2.gz WFOVKVGGLBZBPE-LJADHVKFSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536546 562753906 /nfs/dbraw/zinc/75/39/06/562753906.db2.gz WFOVKVGGLBZBPE-PJRHAEEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095536546 562753905 /nfs/dbraw/zinc/75/39/05/562753905.db2.gz WFOVKVGGLBZBPE-PJRHAEEISA-N 1 2 762.953 3.097 1 0 KGAFLO Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](OC(=O)CCC(=O)NCC[NH+]1CCOCC1)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C ZINC000095540047 562755491 /nfs/dbraw/zinc/75/54/91/562755491.db2.gz HHNQRPKXWLVPMX-BHQPUTRGSA-N 1 2 767.990 3.145 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095541734 562756311 /nfs/dbraw/zinc/75/63/11/562756311.db2.gz YRQGYDUIDCNXHW-YXKTVTGNSA-N 1 2 797.949 3.309 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095541734 562756310 /nfs/dbraw/zinc/75/63/10/562756310.db2.gz YRQGYDUIDCNXHW-YXKTVTGNSA-N 1 2 797.949 3.309 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095541979 562756467 /nfs/dbraw/zinc/75/64/67/562756467.db2.gz IKTWAJYRQBBRIB-QTCSXKEMSA-N 1 2 762.953 3.097 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095541979 562756466 /nfs/dbraw/zinc/75/64/66/562756466.db2.gz IKTWAJYRQBBRIB-QTCSXKEMSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc21)NC(=O)C(F)(F)F ZINC000095545534 562758169 /nfs/dbraw/zinc/75/81/69/562758169.db2.gz GPEVFYOHNNRULA-IFZRAKSQSA-N 1 2 763.905 3.255 1 0 KGAFLO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc21)NC(=O)C(F)(F)F ZINC000095545534 562758168 /nfs/dbraw/zinc/75/81/68/562758168.db2.gz GPEVFYOHNNRULA-IFZRAKSQSA-N 1 2 763.905 3.255 1 0 KGAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000095546167 562758352 /nfs/dbraw/zinc/75/83/52/562758352.db2.gz BGTODZAMNVMTGT-NKMQKLKPSA-N 1 2 747.922 3.255 1 0 KGAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CO)c1ccccc1 ZINC000095546248 562758412 /nfs/dbraw/zinc/75/84/12/562758412.db2.gz QPKRELCYQDFLQW-IIWFEVDGSA-N 1 2 751.950 3.168 1 0 KGAFLO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000095547522 562758796 /nfs/dbraw/zinc/75/87/96/562758796.db2.gz USGGMEBKJSOXKM-DIGUPXIISA-N 1 2 558.723 3.066 1 0 KGAFLO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc21 ZINC000095547536 562758783 /nfs/dbraw/zinc/75/87/83/562758783.db2.gz ZLDSURZGXXZSFE-FMYROPPKSA-N 1 2 551.647 3.167 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CC[N@@H+](Cc2ccn(-c3ccc(F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F ZINC000095548339 562759317 /nfs/dbraw/zinc/75/93/17/562759317.db2.gz MDIRMTMAUIDUHR-KRXYOAFOSA-N 1 2 738.783 3.397 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CC[N@H+](Cc2ccn(-c3ccc(F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F ZINC000095548339 562759316 /nfs/dbraw/zinc/75/93/16/562759316.db2.gz MDIRMTMAUIDUHR-KRXYOAFOSA-N 1 2 738.783 3.397 1 0 KGAFLO COCCNC(=O)Cn1cc(C[NH+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 ZINC000095548745 562759393 /nfs/dbraw/zinc/75/93/93/562759393.db2.gz GBKYDIXEEGJKTC-UHFFFAOYSA-N 1 2 741.228 3.458 1 0 KGAFLO C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCNC(=O)c4cn5c6c(cc(F)c(N7CC[NH+](C)CC7)c6OC[C@@H]5C)c4=O)cn1c32 ZINC000095549112 562759769 /nfs/dbraw/zinc/75/97/69/562759769.db2.gz QGOSOPFTZBGQGJ-DQEYMECFSA-N 1 2 788.897 3.335 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000095552467 562760644 /nfs/dbraw/zinc/76/06/44/562760644.db2.gz SYOBTEQVKWAJIS-LJQANCHMSA-N 1 2 533.662 3.441 1 0 KGAFLO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1 ZINC000095552467 562760643 /nfs/dbraw/zinc/76/06/43/562760643.db2.gz SYOBTEQVKWAJIS-LJQANCHMSA-N 1 2 533.662 3.441 1 0 KGAFLO CC(C)(C(N)=O)N1CC[NH+](Cc2cc3nc(-c4c5cc[nH]c5c(F)cc4F)nc(N4CCOCC4)c3s2)CC1 ZINC000095552514 562760660 /nfs/dbraw/zinc/76/06/60/562760660.db2.gz JFGXHJQNIFKDJZ-UHFFFAOYSA-N 1 2 555.655 3.336 1 0 KGAFLO CC(C)(C(N)=O)N1CC[NH+](Cc2cc3nc(-c4c5cc[nH]c5ccc4F)nc(N4CCOCC4)c3s2)CC1 ZINC000095554003 562761107 /nfs/dbraw/zinc/76/11/07/562761107.db2.gz BXNGSUWUIWURRP-UHFFFAOYSA-N 1 2 537.665 3.197 1 0 KGAFLO CC(C)(C(N)=O)N1CC[NH+](Cc2cc3nc(-c4cc(F)cc5[nH]ccc54)nc(N4CCOCC4)c3s2)CC1 ZINC000095555998 562761681 /nfs/dbraw/zinc/76/16/81/562761681.db2.gz OLVSLQHNMMFQPB-UHFFFAOYSA-N 1 2 537.665 3.197 1 0 KGAFLO COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CC[NH2+]CC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1 ZINC000095560623 562763112 /nfs/dbraw/zinc/76/31/12/562763112.db2.gz RXFQQWFTSGTXMV-UHFFFAOYSA-N 1 2 535.597 3.101 1 0 KGAFLO CS(=O)(=O)c1ccc(C(=O)NC[C@@H](O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)s1 ZINC000095561946 562763544 /nfs/dbraw/zinc/76/35/44/562763544.db2.gz AJUWTQZJBKWQNV-CYBMUJFWSA-N 1 2 507.461 3.093 1 0 KGAFLO CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1 ZINC000095564113 562764193 /nfs/dbraw/zinc/76/41/93/562764193.db2.gz JMGBVGDZPLNFAE-OAHLLOKOSA-N 1 2 501.432 3.031 1 0 KGAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NCc4ccc(OC)cc4)c3)c3c2nc[nH+]c3N)C1 ZINC000095573401 562769662 /nfs/dbraw/zinc/76/96/62/562769662.db2.gz INYMIGAMZIOJIR-OAQYLSRUSA-N 1 2 511.586 3.364 1 0 KGAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 ZINC000095577615 562771052 /nfs/dbraw/zinc/77/10/52/562771052.db2.gz LMZYNSBAUOTKJP-UHFFFAOYSA-N 1 2 513.458 3.048 1 0 KGAFLO CCCC(O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)N(C)S(=O)(=O)CC3)C(=O)NCC(C)C ZINC000095578666 562771357 /nfs/dbraw/zinc/77/13/57/562771357.db2.gz LWOMHNWWEBISDH-NSGJQZOKSA-N 1 2 625.836 3.216 1 0 KGAFLO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 ZINC000095579780 562771647 /nfs/dbraw/zinc/77/16/47/562771647.db2.gz CWVNZROHIPHKBQ-UHFFFAOYSA-N 1 2 527.485 3.438 1 0 KGAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3c(OC)cc(F)cc3SC)CCCCC2)CC1 ZINC000095582594 562772640 /nfs/dbraw/zinc/77/26/40/562772640.db2.gz SHMQHQQTMWPILC-UHFFFAOYSA-N 1 2 501.690 3.346 1 0 KGAFLO Cc1ncc(C2(O)CCC([NH+]3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc54)C3)CC2)s1 ZINC000095593115 562776118 /nfs/dbraw/zinc/77/61/18/562776118.db2.gz AFSXROFWADTOSY-UHFFFAOYSA-N 1 2 520.581 3.456 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)c1nccs1 ZINC000095593835 562776337 /nfs/dbraw/zinc/77/63/37/562776337.db2.gz YNZXZEUJVZVXSR-VABKMULXSA-N 1 2 568.700 3.258 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)c1nccs1 ZINC000095593835 562776336 /nfs/dbraw/zinc/77/63/36/562776336.db2.gz YNZXZEUJVZVXSR-VABKMULXSA-N 1 2 568.700 3.258 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)c1nccs1 ZINC000095595572 562776756 /nfs/dbraw/zinc/77/67/56/562776756.db2.gz YSDOZCVFLSLBQM-FKBYEOEOSA-N 1 2 554.673 3.121 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)c1nccs1 ZINC000095595572 562776755 /nfs/dbraw/zinc/77/67/55/562776755.db2.gz YSDOZCVFLSLBQM-FKBYEOEOSA-N 1 2 554.673 3.121 1 0 KGAFLO O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+](C2CCC(O)(c3ccns3)CC2)C1 ZINC000095595807 562776827 /nfs/dbraw/zinc/77/68/27/562776827.db2.gz UAISHSJUKZZNTF-UHFFFAOYSA-N 1 2 506.554 3.148 1 0 KGAFLO Cc1nc2ccc(C(F)(F)F)cc2c(NCC(=O)NC2C[NH+](C3CCC(O)(c4cncs4)CC3)C2)n1 ZINC000095595947 562776895 /nfs/dbraw/zinc/77/68/95/562776895.db2.gz 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CCCc1nnc(C[C@H](C[C@H](O)CN2CC[N@H+](C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095606562 562782212 /nfs/dbraw/zinc/78/22/12/562782212.db2.gz ZDVSHJWSTCMOKO-NPHOHLEASA-N 1 2 770.250 3.106 1 0 KGAFLO CCCc1nnc(C[C@H](C[C@H](O)CN2CC[N@@H+](C(C)(C)c3ncc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000095606562 562782211 /nfs/dbraw/zinc/78/22/11/562782211.db2.gz ZDVSHJWSTCMOKO-NPHOHLEASA-N 1 2 770.250 3.106 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1cc[nH+]c1 ZINC000095607179 562782641 /nfs/dbraw/zinc/78/26/41/562782641.db2.gz NSOBJSHXZLHPGH-KNVKFPPZSA-N 1 2 777.001 3.425 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCn1cc[nH+]c1 ZINC000095607180 562782648 /nfs/dbraw/zinc/78/26/48/562782648.db2.gz NSOBJSHXZLHPGH-AWSJBNSNSA-N 1 2 777.001 3.425 1 0 KGAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)COc2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1cc[nH+]c1 ZINC000095608757 562783691 /nfs/dbraw/zinc/78/36/91/562783691.db2.gz SCQMRTUMHGZDGV-RRNXAADDSA-N 1 2 786.975 3.065 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095609622 562783848 /nfs/dbraw/zinc/78/38/48/562783848.db2.gz IKTWAJYRQBBRIB-MAXLLQCASA-N 1 2 762.953 3.097 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095609622 562783847 /nfs/dbraw/zinc/78/38/47/562783847.db2.gz IKTWAJYRQBBRIB-MAXLLQCASA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1 ZINC000095609624 562783872 /nfs/dbraw/zinc/78/38/72/562783872.db2.gz ULHWJFTZJZSPCG-OWIQAHIBSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1 ZINC000095609624 562783871 /nfs/dbraw/zinc/78/38/71/562783871.db2.gz ULHWJFTZJZSPCG-OWIQAHIBSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1 ZINC000095609625 562783876 /nfs/dbraw/zinc/78/38/76/562783876.db2.gz ULHWJFTZJZSPCG-ZJKZPDEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1 ZINC000095609625 562783875 /nfs/dbraw/zinc/78/38/75/562783875.db2.gz ULHWJFTZJZSPCG-ZJKZPDEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 ZINC000095609626 562783866 /nfs/dbraw/zinc/78/38/66/562783866.db2.gz ULHWJFTZJZSPCG-LJADHVKFSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 ZINC000095609626 562783865 /nfs/dbraw/zinc/78/38/65/562783865.db2.gz ULHWJFTZJZSPCG-LJADHVKFSA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 ZINC000095609627 562783888 /nfs/dbraw/zinc/78/38/88/562783888.db2.gz ULHWJFTZJZSPCG-PJRHAEEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 ZINC000095609627 562783887 /nfs/dbraw/zinc/78/38/87/562783887.db2.gz ULHWJFTZJZSPCG-PJRHAEEISA-N 1 2 762.953 3.097 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000095609986 562784129 /nfs/dbraw/zinc/78/41/29/562784129.db2.gz WYFXWUPYXCJJHI-IIUUHNFXSA-N 1 2 771.960 3.436 1 0 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/nfs/dbraw/zinc/78/78/49/562787849.db2.gz YRQGYDUIDCNXHW-LVUDJFDHSA-N 1 2 797.949 3.309 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095616222 562787848 /nfs/dbraw/zinc/78/78/48/562787848.db2.gz YRQGYDUIDCNXHW-LVUDJFDHSA-N 1 2 797.949 3.309 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@@H+](Cc2ncc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142899 562790446 /nfs/dbraw/zinc/79/04/46/562790446.db2.gz GBCDOYQRVNSPPY-VDVJXTNFSA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@H+](Cc2ncc(-c3ccccn3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142899 562790445 /nfs/dbraw/zinc/79/04/45/562790445.db2.gz GBCDOYQRVNSPPY-VDVJXTNFSA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@@H+](Cc2ncc(-c3cccnc3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142900 562790405 /nfs/dbraw/zinc/79/04/05/562790405.db2.gz BFKBFXHIZWPEIZ-CKKQHLIESA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@H+](Cc2ncc(-c3cccnc3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142900 562790404 /nfs/dbraw/zinc/79/04/04/562790404.db2.gz BFKBFXHIZWPEIZ-CKKQHLIESA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@@H+](Cc2ncc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142901 562790430 /nfs/dbraw/zinc/79/04/30/562790430.db2.gz IHWHGUPQQYJEJX-CKKQHLIESA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1CC[N@H+](Cc2ncc(-c3ccncc3)o2)C[C@H]1C(=O)NCC(F)(F)F ZINC000096142901 562790429 /nfs/dbraw/zinc/79/04/29/562790429.db2.gz IHWHGUPQQYJEJX-CKKQHLIESA-N 1 2 722.765 3.122 1 0 KGAFLO O=C(Nc1cc(-c2ccccn2)nn1CC[NH+]1CCOCC1)c1nc(C2CC2)ccc1Nc1cncnc1 ZINC000096167389 562790462 /nfs/dbraw/zinc/79/04/62/562790462.db2.gz JYXIPSWIZIJSOB-UHFFFAOYSA-N 1 2 511.590 3.336 1 0 KGAFLO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CC[NH+](CCO)CC4)nc3)nc12 ZINC000096167800 562790603 /nfs/dbraw/zinc/79/06/03/562790603.db2.gz UIXLUYUSWPIVAZ-UHFFFAOYSA-N 1 2 519.993 3.248 1 0 KGAFLO COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(C[N@@H+](C)CC(N)=O)cn3)c3nccnc23)c1F ZINC000096173421 562791421 /nfs/dbraw/zinc/79/14/21/562791421.db2.gz BOJDCSUWXWBKRQ-UHFFFAOYSA-N 1 2 522.512 3.157 1 0 KGAFLO COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(C[N@H+](C)CC(N)=O)cn3)c3nccnc23)c1F ZINC000096173421 562791420 /nfs/dbraw/zinc/79/14/20/562791420.db2.gz BOJDCSUWXWBKRQ-UHFFFAOYSA-N 1 2 522.512 3.157 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1 ZINC000096178794 562792755 /nfs/dbraw/zinc/79/27/55/562792755.db2.gz MULWYLFLHDMZRF-OVUDBSIZSA-N 1 2 761.965 3.208 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1 ZINC000096178794 562792754 /nfs/dbraw/zinc/79/27/54/562792754.db2.gz MULWYLFLHDMZRF-OVUDBSIZSA-N 1 2 761.965 3.208 1 0 KGAFLO COc1cc(C(=O)N2CCC(N3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C ZINC000096270215 562793175 /nfs/dbraw/zinc/79/31/75/562793175.db2.gz UWHQAHZPBAISBU-UHFFFAOYSA-N 1 2 582.709 3.365 1 0 KGAFLO O=C(C[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1nc2c(c(=O)[nH]1)COCC2 ZINC000096283569 562794903 /nfs/dbraw/zinc/79/49/03/562794903.db2.gz JDRRUNIVJVAXBH-UHFFFAOYSA-N 1 2 518.589 3.105 1 0 KGAFLO O=C(C[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)N(Cc1cccs1)Cc1nc2c(c(=O)[nH]1)COCC2 ZINC000096283570 562794914 /nfs/dbraw/zinc/79/49/14/562794914.db2.gz SUKHPNUTRMBUST-UHFFFAOYSA-N 1 2 524.618 3.167 1 0 in-vitro KGAFLO CC1(C)[NH2+]C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O ZINC000096284522 562795152 /nfs/dbraw/zinc/79/51/52/562795152.db2.gz ZRMVQEXEUYMWKY-XZWHSSHBSA-N 1 2 545.590 3.413 1 0 KGAFLO CC1(C)[NH2+]C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O ZINC000096284523 562795168 /nfs/dbraw/zinc/79/51/68/562795168.db2.gz QBRQTPINXSSUJO-MUAVYFROSA-N 1 2 531.563 3.239 1 0 KGAFLO CN1C(=O)[C@@]23CCCC[N@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000096902833 562797706 /nfs/dbraw/zinc/79/77/06/562797706.db2.gz AQPOLCZANFJXCT-LPZLZAQYSA-N 1 2 509.647 3.063 1 0 KGAFLO CN1C(=O)[C@@]23CCCC[N@@H+]2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC[C@](C)(O)C(C)(C)O1)C(C)(C)[C@H]2C3 ZINC000096902833 562797705 /nfs/dbraw/zinc/79/77/05/562797705.db2.gz AQPOLCZANFJXCT-LPZLZAQYSA-N 1 2 509.647 3.063 1 0 KGAFLO C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[N@@H+]2CCO ZINC000096903091 562797827 /nfs/dbraw/zinc/79/78/27/562797827.db2.gz NYZHXWITYIYXQL-SEUMPNAMSA-N 1 2 536.735 3.365 1 0 KGAFLO C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[N@H+]2CCO ZINC000096903091 562797826 /nfs/dbraw/zinc/79/78/26/562797826.db2.gz NYZHXWITYIYXQL-SEUMPNAMSA-N 1 2 536.735 3.365 1 0 KGAFLO NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cc[nH+]c1 ZINC000096905642 562798598 /nfs/dbraw/zinc/79/85/98/562798598.db2.gz JIOCJUXQVFBROM-CQSZACIVSA-N 1 2 528.297 3.438 1 0 KGAFLO CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)[C@H]([NH3+])c3ccccc3Cl)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908012 562799298 /nfs/dbraw/zinc/79/92/98/562799298.db2.gz WQWPWNZYQHLOCD-MUUNZHRXSA-N 1 2 700.170 3.210 1 0 KGAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(-c2ccccc2)c(Br)c(=O)[nH]1 ZINC000096916013 562801158 /nfs/dbraw/zinc/80/11/58/562801158.db2.gz YHWLMQGTLBKBSG-UHFFFAOYSA-N 1 2 533.448 3.201 1 0 KGAFLO COc1ccc(C2=[NH+][C@@H](c3ccc(S(N)(=O)=O)cc3)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000100410958 562806945 /nfs/dbraw/zinc/80/69/45/562806945.db2.gz SXFFNERBTMUDJT-DEOSSOPVSA-N 1 2 516.583 3.223 1 0 KGAFLO COc1ccc(C2=[NH+][C@H](c3ccc(S(N)(=O)=O)cc3)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000100410961 562806951 /nfs/dbraw/zinc/80/69/51/562806951.db2.gz SXFFNERBTMUDJT-XMMPIXPASA-N 1 2 516.583 3.223 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@@H+](Cc2ccc(F)c(F)c2)C[C@H]1C ZINC000101088906 562809100 /nfs/dbraw/zinc/80/91/00/562809100.db2.gz OGDRYVXEJHZFBB-CQSZACIVSA-N 1 2 518.948 3.111 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@H+](Cc2ccc(F)c(F)c2)C[C@H]1C ZINC000101088906 562809099 /nfs/dbraw/zinc/80/90/99/562809099.db2.gz OGDRYVXEJHZFBB-CQSZACIVSA-N 1 2 518.948 3.111 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Br)ccc1OCC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000101090032 562809103 /nfs/dbraw/zinc/80/91/03/562809103.db2.gz NOFUPGBMLMZXFI-OAHLLOKOSA-N 1 2 545.409 3.081 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Br)ccc1OCC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000101090032 562809102 /nfs/dbraw/zinc/80/91/02/562809102.db2.gz NOFUPGBMLMZXFI-OAHLLOKOSA-N 1 2 545.409 3.081 1 0 KGAFLO CCNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000101091131 562809109 /nfs/dbraw/zinc/80/91/09/562809109.db2.gz LXFOWNJJENAEOQ-MRXNPFEDSA-N 1 2 514.985 3.362 1 0 KGAFLO CCNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000101091131 562809108 /nfs/dbraw/zinc/80/91/08/562809108.db2.gz LXFOWNJJENAEOQ-MRXNPFEDSA-N 1 2 514.985 3.362 1 0 KGAFLO C[N@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Br)c2O)CC1 ZINC000101113457 562809261 /nfs/dbraw/zinc/80/92/61/562809261.db2.gz CLGGTZJCSIDOGZ-UHFFFAOYSA-N 1 2 569.865 3.218 1 0 KGAFLO C[N@@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Br)c2O)CC1 ZINC000101113457 562809260 /nfs/dbraw/zinc/80/92/60/562809260.db2.gz CLGGTZJCSIDOGZ-UHFFFAOYSA-N 1 2 569.865 3.218 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000101127188 562809340 /nfs/dbraw/zinc/80/93/40/562809340.db2.gz XCIQTOHNVSUVGY-UHFFFAOYSA-N 1 2 503.386 3.098 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@@H+](Cc2ccc(Cl)cc2)C[C@H]1C ZINC000101127199 562809333 /nfs/dbraw/zinc/80/93/33/562809333.db2.gz BNARYZLHRCJGBY-OAHLLOKOSA-N 1 2 517.413 3.486 1 0 KGAFLO CNc1c(=O)c(=O)c1Nc1cc(Cl)ccc1OCC(=O)N1CC[N@H+](Cc2ccc(Cl)cc2)C[C@H]1C ZINC000101127199 562809332 /nfs/dbraw/zinc/80/93/32/562809332.db2.gz BNARYZLHRCJGBY-OAHLLOKOSA-N 1 2 517.413 3.486 1 0 KGAFLO C[NH+](C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)[O-])cc(-c3cc4[nH+]c(N)ccc4[nH]3)c2O)c1 ZINC000101413783 562810615 /nfs/dbraw/zinc/81/06/15/562810615.db2.gz STZWMWWXPDYJGG-UHFFFAOYSA-N 1 2 502.575 3.124 1 0 KGAFLO CC(C)Oc1ncc([C@@]2(O)CC[C@@H]([NH+]3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1 ZINC000101588031 562811381 /nfs/dbraw/zinc/81/13/81/562811381.db2.gz AFUFWTIDRLJXMP-OGAOHHHESA-N 1 2 540.608 3.310 1 0 KGAFLO CCc1ncc([C@@]2(O)CC[C@@H]([NH+]3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1 ZINC000101588040 562811341 /nfs/dbraw/zinc/81/13/41/562811341.db2.gz XXKBVJAXKISXMR-RXAXNXDRSA-N 1 2 510.582 3.085 1 0 KGAFLO Cc1ncc([C@@]2(O)CC[C@@H]([NH+]3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc54)C3)CC2)s1 ZINC000101657549 562811573 /nfs/dbraw/zinc/81/15/73/562811573.db2.gz AFSXROFWADTOSY-QBNMFFNISA-N 1 2 520.581 3.456 1 0 KGAFLO O=C(CNc1nccc2ncc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000101657578 562811565 /nfs/dbraw/zinc/81/15/65/562811565.db2.gz SMYCACLLALUJTH-MIRVZWSXSA-N 1 2 506.554 3.148 1 0 KGAFLO Cc1nc2ccc(C(F)(F)F)cc2c(NCC(=O)NC2C[NH+]([C@H]3CC[C@@](O)(c4cncs4)CC3)C2)n1 ZINC000101657600 562811600 /nfs/dbraw/zinc/81/16/00/562811600.db2.gz HRPXSIUYBAAHQX-QBNMFFNISA-N 1 2 520.581 3.456 1 0 KGAFLO O=C(CNc1nncc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@@](O)(c3cncs3)CC2)C1 ZINC000101657617 562811622 /nfs/dbraw/zinc/81/16/22/562811622.db2.gz BNPNULATZGBRTD-LMTLIKQPSA-N 1 2 506.554 3.148 1 0 KGAFLO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]C3=CCC5(C=C3)OCCO5)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000102132046 562812701 /nfs/dbraw/zinc/81/27/01/562812701.db2.gz DDOYLYBBHCHNNE-QNMIOERPSA-N 1 2 535.549 3.290 1 0 KGAFLO O=C(c1nc[nH]n1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)c[nH]n3c3[nH+]ccc1-3)C2 ZINC000103092226 562814269 /nfs/dbraw/zinc/81/42/69/562814269.db2.gz LOQIPIKMODPFHY-OSYLJGHBSA-N 1 2 505.546 3.332 1 0 KGAFLO CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3C[NH+]3CCCCC3)c(=O)oc2c1 ZINC000103179153 562815200 /nfs/dbraw/zinc/81/52/00/562815200.db2.gz PRKHOEYSCFNTCT-UHFFFAOYSA-N 1 2 516.649 3.044 1 0 KGAFLO COc1ccccc1-c1nnc(SCCCN2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237371 562818981 /nfs/dbraw/zinc/81/89/81/562818981.db2.gz CWZICUPGPFBLEO-HHHXNRCGSA-N 1 2 571.654 3.303 1 0 KGAFLO COc1ccccc1-c1nnc(SCCCN2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237373 562819013 /nfs/dbraw/zinc/81/90/13/562819013.db2.gz CWZICUPGPFBLEO-MHZLTWQESA-N 1 2 571.654 3.303 1 0 KGAFLO COc1cccc(-c2nnc(SCCCN3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 ZINC000103237376 562818938 /nfs/dbraw/zinc/81/89/38/562818938.db2.gz KDBYYTZTZOMCGZ-HHHXNRCGSA-N 1 2 571.654 3.303 1 0 KGAFLO COc1cccc(-c2nnc(SCCCN3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 ZINC000103237378 562818993 /nfs/dbraw/zinc/81/89/93/562818993.db2.gz KDBYYTZTZOMCGZ-MHZLTWQESA-N 1 2 571.654 3.303 1 0 KGAFLO COc1ccc(-c2nnc(SCCCN3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000103237380 562818952 /nfs/dbraw/zinc/81/89/52/562818952.db2.gz LVLVGWYLNUZCOY-HHHXNRCGSA-N 1 2 571.654 3.303 1 0 KGAFLO COc1ccc(-c2nnc(SCCCN3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000103237382 562818999 /nfs/dbraw/zinc/81/89/99/562818999.db2.gz LVLVGWYLNUZCOY-MHZLTWQESA-N 1 2 571.654 3.303 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccccc3)o2)CC1)c1ccc(F)cc1F ZINC000103237412 562819046 /nfs/dbraw/zinc/81/90/46/562819046.db2.gz HAJGFQWXBKCKHG-AREMUKBSSA-N 1 2 541.628 3.294 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccccc3)o2)CC1)c1ccc(F)cc1F ZINC000103237416 562819035 /nfs/dbraw/zinc/81/90/35/562819035.db2.gz HAJGFQWXBKCKHG-SANMLTNESA-N 1 2 541.628 3.294 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccccc3F)o2)CC1)c1ccc(F)cc1F ZINC000103237418 562819021 /nfs/dbraw/zinc/81/90/21/562819021.db2.gz MIUORJPILCWCQU-AREMUKBSSA-N 1 2 559.618 3.433 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccccc3F)o2)CC1)c1ccc(F)cc1F ZINC000103237420 562819043 /nfs/dbraw/zinc/81/90/43/562819043.db2.gz MIUORJPILCWCQU-SANMLTNESA-N 1 2 559.618 3.433 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3cccc(F)c3)o2)CC1)c1ccc(F)cc1F ZINC000103237422 562819073 /nfs/dbraw/zinc/81/90/73/562819073.db2.gz OTANZFQBBQSWGU-AREMUKBSSA-N 1 2 559.618 3.433 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3cccc(F)c3)o2)CC1)c1ccc(F)cc1F ZINC000103237423 562819024 /nfs/dbraw/zinc/81/90/24/562819024.db2.gz OTANZFQBBQSWGU-SANMLTNESA-N 1 2 559.618 3.433 1 0 KGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccc(F)cc3)o2)CC1)c1ccc(F)cc1F ZINC000103237426 562819059 /nfs/dbraw/zinc/81/90/59/562819059.db2.gz KTASEJRTBJZKPC-AREMUKBSSA-N 1 2 559.618 3.433 1 0 KGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(CCCSc2nnc(-c3ccc(F)cc3)o2)CC1)c1ccc(F)cc1F ZINC000103237429 562819066 /nfs/dbraw/zinc/81/90/66/562819066.db2.gz KTASEJRTBJZKPC-SANMLTNESA-N 1 2 559.618 3.433 1 0 KGAFLO O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](C[NH+]2CCOCC2)C1 ZINC000103238904 562819193 /nfs/dbraw/zinc/81/91/93/562819193.db2.gz QAIPKSPQMAFRIQ-SFHVURJKSA-N 1 2 573.581 3.272 1 0 KGAFLO C[C@H]1COCC[N@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000103238916 562819188 /nfs/dbraw/zinc/81/91/88/562819188.db2.gz OJTJLEFGCNYTBQ-XJABCFGWSA-N 1 2 533.638 3.118 1 0 KGAFLO C[C@H]1COCC[N@@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000103238916 562819187 /nfs/dbraw/zinc/81/91/87/562819187.db2.gz OJTJLEFGCNYTBQ-XJABCFGWSA-N 1 2 533.638 3.118 1 0 KGAFLO O=C(CCCCCCNC(=S)NCc1cccnc1)N(OCC[NH+]1CCOCC1)C1CCCCC1 ZINC000103247723 562820012 /nfs/dbraw/zinc/82/00/12/562820012.db2.gz VLKBRUXNJMDSKA-UHFFFAOYSA-N 1 2 505.729 3.421 1 0 KGAFLO O=C(Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1)N1CC[NH+](CCO)CC1 ZINC000103253589 562820506 /nfs/dbraw/zinc/82/05/06/562820506.db2.gz DRIKMVZVAZKQBE-KRWDZBQOSA-N 1 2 530.988 3.475 1 0 KGAFLO c1ccc(Nc2nc(OCCCCNc3nc(Nc4ccccc4)nc(N4CCOCC4)[nH+]3)nc(N3CCOCC3)n2)cc1 ZINC000103255184 562820737 /nfs/dbraw/zinc/82/07/37/562820737.db2.gz KTEMIPWGSBIVIP-UHFFFAOYSA-N 1 2 599.700 3.488 1 0 KGAFLO CC(C)S(=O)(=O)N1CCC[C@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000103261525 562821435 /nfs/dbraw/zinc/82/14/35/562821435.db2.gz XDRHRBWTVBGKDX-XMMPIXPASA-N 1 2 540.608 3.401 1 0 KGAFLO CC(C)S(=O)(=O)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000103261529 562821464 /nfs/dbraw/zinc/82/14/64/562821464.db2.gz XDRHRBWTVBGKDX-DEOSSOPVSA-N 1 2 540.608 3.401 1 0 KGAFLO COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC ZINC000103273190 562823083 /nfs/dbraw/zinc/82/30/83/562823083.db2.gz WBLFGBPRPRMMDM-UHFFFAOYSA-N 1 2 524.068 3.479 1 0 KGAFLO Cc1c2cc(Cl)c(OC(=O)N(C)C)cc2oc(=O)c1Cc1cccc(NS(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000103283503 562823728 /nfs/dbraw/zinc/82/37/28/562823728.db2.gz XRTVFJCRUVMBFK-UHFFFAOYSA-N 1 2 549.049 3.310 1 0 KGAFLO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(NC(=O)C[NH+]3CCN(c4ccccc4)CC3)cc2)C1 ZINC000113089208 562826111 /nfs/dbraw/zinc/82/61/11/562826111.db2.gz HXMYWTJNQXOBDP-GDLZYMKVSA-N 1 2 583.668 3.320 1 0 KGAFLO Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(OCC[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)C1 ZINC000113089613 562826163 /nfs/dbraw/zinc/82/61/63/562826163.db2.gz SMICINMWVMLYCP-SSEXGKCCSA-N 1 2 598.679 3.396 1 0 KGAFLO COc1ncc(Nc2ncc([C@@H](C)[N@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc32)cc1F ZINC000113151456 562826278 /nfs/dbraw/zinc/82/62/78/562826278.db2.gz NWZHYXFPQUNWDY-LSDHHAIUSA-N 1 2 555.640 3.036 1 0 KGAFLO COc1ncc(Nc2ncc([C@@H](C)[N@@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc32)cc1F ZINC000113151456 562826277 /nfs/dbraw/zinc/82/62/77/562826277.db2.gz NWZHYXFPQUNWDY-LSDHHAIUSA-N 1 2 555.640 3.036 1 0 KGAFLO Cc1nc(N)nc(-c2cc([C@@H](C)[N@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1 ZINC000113153251 562826249 /nfs/dbraw/zinc/82/62/49/562826249.db2.gz SLFGSBCJSPHJCE-LSDHHAIUSA-N 1 2 539.691 3.204 1 0 KGAFLO Cc1nc(N)nc(-c2cc([C@@H](C)[N@@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1 ZINC000113153251 562826248 /nfs/dbraw/zinc/82/62/48/562826248.db2.gz SLFGSBCJSPHJCE-LSDHHAIUSA-N 1 2 539.691 3.204 1 0 KGAFLO COc1ncc(Nc2ncc([C@H](C)[N@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc32)cc1F ZINC000113153435 562826269 /nfs/dbraw/zinc/82/62/69/562826269.db2.gz NWZHYXFPQUNWDY-GJZGRUSLSA-N 1 2 555.640 3.036 1 0 KGAFLO COc1ncc(Nc2ncc([C@H](C)[N@@H+]3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc3[nH]cnc32)cc1F ZINC000113153435 562826268 /nfs/dbraw/zinc/82/62/68/562826268.db2.gz NWZHYXFPQUNWDY-GJZGRUSLSA-N 1 2 555.640 3.036 1 0 KGAFLO Cc1nc2[nH]cnc2c(-c2cc([C@@H](C)[NH+]3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 ZINC000113153737 562826261 /nfs/dbraw/zinc/82/62/61/562826261.db2.gz XWPVKPRAGKQVLD-CYBMUJFWSA-N 1 2 544.041 3.280 1 0 KGAFLO Cc1nc2[nH]cnc2c(-c2cc([C@H](C)[NH+]3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 ZINC000113153740 562826293 /nfs/dbraw/zinc/82/62/93/562826293.db2.gz XWPVKPRAGKQVLD-ZDUSSCGKSA-N 1 2 544.041 3.280 1 0 KGAFLO C[C@@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CC[NH+](C)C)C3=O ZINC000113834025 562826829 /nfs/dbraw/zinc/82/68/29/562826829.db2.gz NQAMVBJCWLPNJI-AWEZNQCLSA-N 1 2 520.540 3.397 1 0 KGAFLO C[C@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CC[NH+](C)C)C3=O ZINC000113834248 562826856 /nfs/dbraw/zinc/82/68/56/562826856.db2.gz NQAMVBJCWLPNJI-CQSZACIVSA-N 1 2 520.540 3.397 1 0 KGAFLO O=C1NC(=O)C2(C[NH+](Cc3ccc(-c4noc(COCC5(c6ccc(Cl)cc6)CCC5)n4)cc3)C2)N1 ZINC000113875819 562826890 /nfs/dbraw/zinc/82/68/90/562826890.db2.gz PNXFPHPTKJLANH-UHFFFAOYSA-N 1 2 507.978 3.422 1 0 KGAFLO Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N4CC[NH+](CCO)CC4)cc3)cc12 ZINC000114713541 562828446 /nfs/dbraw/zinc/82/84/46/562828446.db2.gz XFDUCOMACSPVKA-UHFFFAOYSA-N 1 2 531.704 3.462 1 0 KGAFLO Cc1cccc2nc(Cn3nc(I)c4c3nc[nH+]c4N)c(-c3cccc(F)c3)c(=O)n12 ZINC000114790100 562828473 /nfs/dbraw/zinc/82/84/73/562828473.db2.gz ZEYGYQAFDRTRAI-UHFFFAOYSA-N 1 2 527.301 3.184 1 0 KGAFLO C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC[NH+](C)CC2)cc2c(=O)cc(N3CCOCC3)oc21 ZINC000116737143 562829509 /nfs/dbraw/zinc/82/95/09/562829509.db2.gz FIMLQIXDBRNNBT-QGZVFWFLSA-N 1 2 512.557 3.469 1 0 KGAFLO C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CC[NH+](C)CC2)cc2c(=O)cc(N3CCOCC3)oc21 ZINC000116737146 562829527 /nfs/dbraw/zinc/82/95/27/562829527.db2.gz FIMLQIXDBRNNBT-KRWDZBQOSA-N 1 2 512.557 3.469 1 0 KGAFLO O=S(=O)(NCc1noc(-c2nn(CCn3cc[nH+]c3)c3ccccc32)n1)c1cccc(C(F)(F)F)c1 ZINC000117047731 562829642 /nfs/dbraw/zinc/82/96/42/562829642.db2.gz BIMMDPQOWILGSD-UHFFFAOYSA-N 1 2 517.493 3.480 1 0 KGAFLO O=S(=O)(NCc1noc(-c2nn(CCn3cc[nH+]c3)c3ccccc32)n1)c1ccc(OC(F)(F)F)cc1 ZINC000117048085 562829638 /nfs/dbraw/zinc/82/96/38/562829638.db2.gz AGUJUJBJHGUQGN-UHFFFAOYSA-N 1 2 533.492 3.360 1 0 KGAFLO Cn1cccc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCC[NH+]4CCOCC4)ccn32)c1=O ZINC000117887363 562829951 /nfs/dbraw/zinc/82/99/51/562829951.db2.gz HTSMKADASCFLOB-UHFFFAOYSA-N 1 2 567.650 3.272 1 0 KGAFLO OCCCCOc1cc(CNc2[nH+]c3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1 ZINC000137867513 562831594 /nfs/dbraw/zinc/83/15/94/562831594.db2.gz CDQGWLIHAIYKAX-BIYDSLDMSA-N 1 2 519.598 3.078 1 0 KGAFLO CCOC(=O)C1=C(C[NH+](CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl ZINC000138174005 562831768 /nfs/dbraw/zinc/83/17/68/562831768.db2.gz WHDWLJMTGVJGFR-JOCHJYFZSA-N 1 2 529.918 3.091 1 0 KGAFLO CCOC(=O)C1=C(C[NH+](CCO)CCO)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl ZINC000138174118 562831737 /nfs/dbraw/zinc/83/17/37/562831737.db2.gz WHDWLJMTGVJGFR-QFIPXVFZSA-N 1 2 529.918 3.091 1 0 KGAFLO COC[C@@H](Oc1cc(C[C@@H]2C[S@](=O)C[C@H]([NH2+]Cc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000138282999 562831815 /nfs/dbraw/zinc/83/18/15/562831815.db2.gz BNFJJDOJXXRZDV-NAOLWSJMSA-N 1 2 565.630 3.381 1 0 KGAFLO Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3[NH2+]CCN(Cc4ccccc4)C3=O)c2)cs1 ZINC000138841260 562832223 /nfs/dbraw/zinc/83/22/23/562832223.db2.gz JCNCCHUDAASMSY-YPKYBTACSA-N 1 2 611.768 3.426 1 0 KGAFLO Cc1nc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H]3[NH2+]CCN(Cc4ccccc4)C3=O)c2)cs1 ZINC000138841387 562832185 /nfs/dbraw/zinc/83/21/85/562832185.db2.gz JCNCCHUDAASMSY-CHQNGUEUSA-N 1 2 611.768 3.426 1 0 KGAFLO CC(C)[C@H]1CN(CC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000141222911 562833572 /nfs/dbraw/zinc/83/35/72/562833572.db2.gz CPSZECVSNYLOOP-AOHZBQACSA-N 1 2 527.633 3.311 1 0 KGAFLO CC(C)[C@H]1CN(CC[N@H+]2C[C@H]3CC[C@@H](C2)O3)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 ZINC000141222911 562833571 /nfs/dbraw/zinc/83/35/71/562833571.db2.gz CPSZECVSNYLOOP-AOHZBQACSA-N 1 2 527.633 3.311 1 0 KGAFLO CC[C@@H](Oc1nc(-c2cc(OC)c(OCC[NH+]3CCOCC3)c(OC)c2)cc2ncccc21)[C@H]1CNC(=O)C1 ZINC000141859580 562833820 /nfs/dbraw/zinc/83/38/20/562833820.db2.gz AVGXUNVNNIZQOV-HYBUGGRVSA-N 1 2 536.629 3.319 1 0 KGAFLO Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCC[N@@H+](CC(=O)NC3CCOCC3)C2)cn1 ZINC000143242864 562834800 /nfs/dbraw/zinc/83/48/00/562834800.db2.gz PETMQCYACHEVSM-XMMPIXPASA-N 1 2 533.629 3.113 1 0 KGAFLO Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCC[N@H+](CC(=O)NC3CCOCC3)C2)cn1 ZINC000143242864 562834799 /nfs/dbraw/zinc/83/47/99/562834799.db2.gz PETMQCYACHEVSM-XMMPIXPASA-N 1 2 533.629 3.113 1 0 KGAFLO Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCC[N@@H+](CC(=O)NC3CCOCC3)C2)cn1 ZINC000143243075 562834785 /nfs/dbraw/zinc/83/47/85/562834785.db2.gz PETMQCYACHEVSM-DEOSSOPVSA-N 1 2 533.629 3.113 1 0 KGAFLO Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCC[N@H+](CC(=O)NC3CCOCC3)C2)cn1 ZINC000143243075 562834784 /nfs/dbraw/zinc/83/47/84/562834784.db2.gz PETMQCYACHEVSM-DEOSSOPVSA-N 1 2 533.629 3.113 1 0 KGAFLO O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCC([NH+]2CCS(=O)CC2)CC1 ZINC000144215033 562835915 /nfs/dbraw/zinc/83/59/15/562835915.db2.gz OXRJAKMAMZNHML-UHFFFAOYSA-N 1 2 515.643 3.432 1 0 KGAFLO CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(C[NH+]4CC(O)C4)ccn3)c2s1 ZINC000144687043 562836622 /nfs/dbraw/zinc/83/66/22/562836622.db2.gz VRZKBSWJPUKXHM-UHFFFAOYSA-N 1 2 519.631 3.361 1 0 KGAFLO CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)C[NH+]4CCOCC4)nc3)cc(-c3ccccn3)c2s1 ZINC000144699668 562836615 /nfs/dbraw/zinc/83/66/15/562836615.db2.gz UKMKVCUXCNKRPN-NRFANRHFSA-N 1 2 505.604 3.322 1 0 KGAFLO CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)C[NH+]4CCOCC4)nc3)cc(-c3ccccn3)c2s1 ZINC000144699882 562836638 /nfs/dbraw/zinc/83/66/38/562836638.db2.gz UKMKVCUXCNKRPN-OAQYLSRUSA-N 1 2 505.604 3.322 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)CN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297647 562837000 /nfs/dbraw/zinc/83/70/00/562837000.db2.gz QADVLLAVDNVSTJ-HBMCJLEFSA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297647 562836999 /nfs/dbraw/zinc/83/69/99/562836999.db2.gz QADVLLAVDNVSTJ-HBMCJLEFSA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297647 562836998 /nfs/dbraw/zinc/83/69/98/562836998.db2.gz QADVLLAVDNVSTJ-HBMCJLEFSA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)CN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297881 562836991 /nfs/dbraw/zinc/83/69/91/562836991.db2.gz QADVLLAVDNVSTJ-ACRUOGEOSA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297881 562836990 /nfs/dbraw/zinc/83/69/90/562836990.db2.gz QADVLLAVDNVSTJ-ACRUOGEOSA-N 1 2 515.586 3.057 1 0 KGAFLO COc1cc(F)c2nccc([C@@H](O)C[N@@H+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)[C@@H](F)C3)c2c1 ZINC000145297881 562836989 /nfs/dbraw/zinc/83/69/89/562836989.db2.gz QADVLLAVDNVSTJ-ACRUOGEOSA-N 1 2 515.586 3.057 1 0 KGAFLO NC(=O)[C@@H]1CCN(c2nc3scc(-c4ccccc4)c3c(N3CCC(COCC[NH+]4CCOCC4)CC3)n2)C1 ZINC000146507956 562838624 /nfs/dbraw/zinc/83/86/24/562838624.db2.gz ZECHRZJUMCIISZ-HSZRJFAPSA-N 1 2 550.729 3.235 1 0 KGAFLO NC(=O)[C@H]1CCN(c2nc3scc(-c4ccccc4)c3c(N3CCC(COCC[NH+]4CCOCC4)CC3)n2)C1 ZINC000146508155 562838646 /nfs/dbraw/zinc/83/86/46/562838646.db2.gz ZECHRZJUMCIISZ-QHCPKHFHSA-N 1 2 550.729 3.235 1 0 KGAFLO O=C(NCC(F)(F)F)Nc1cccc(-c2c[nH+]c3cc(-c4ccc(N5CCNC(=O)C5)nn4)ccn32)c1 ZINC000146952603 562838946 /nfs/dbraw/zinc/83/89/46/562838946.db2.gz ZHPKPYDZUXNOSG-UHFFFAOYSA-N 1 2 510.480 3.078 1 0 KGAFLO O=C(NCC(F)(F)F)Nc1cccc(-c2c[nH+]c3cc(-c4cnc(N5CCNC(=O)C5)nc4)ccn32)c1 ZINC000147076057 562839125 /nfs/dbraw/zinc/83/91/25/562839125.db2.gz MMLFVTVEIJMQEK-UHFFFAOYSA-N 1 2 510.480 3.078 1 0 KGAFLO COc1cc(C[NH+]2CCOCC2)ccc1-c1nc2ncc(Cl)c(N[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(N)=O)c2[nH]1 ZINC000147520008 562839412 /nfs/dbraw/zinc/83/94/12/562839412.db2.gz QXOZRBMOILEYGU-QMKUDKLTSA-N 1 2 509.010 3.207 1 0 KGAFLO COc1cccc(F)c1CN1CC[C@@H](O)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5[nH+]ccn5c4)c3c2)C1 ZINC000147763791 562839562 /nfs/dbraw/zinc/83/95/62/562839562.db2.gz DLVODAULAXDEPR-DNQXCXABSA-N 1 2 514.561 3.391 1 0 KGAFLO COc1cccc(F)c1CN1CC[C@H](O)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5[nH+]ccn5c4)c3c2)C1 ZINC000147764031 562839578 /nfs/dbraw/zinc/83/95/78/562839578.db2.gz DLVODAULAXDEPR-RPWUZVMVSA-N 1 2 514.561 3.391 1 0 KGAFLO CC(=O)c1cn(CC(=O)N2C[C@@H]([NH+](C)C)[C@H](F)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12 ZINC000147978575 562839790 /nfs/dbraw/zinc/83/97/90/562839790.db2.gz FEGUXOCIYGFNIL-ZODMCCGTSA-N 1 2 516.976 3.432 1 0 KGAFLO Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(CC[NH+]4CCOCC4)CC3)nc21 ZINC000148266226 562840766 /nfs/dbraw/zinc/84/07/66/562840766.db2.gz PMYQLLLXUJAWOK-UHFFFAOYSA-N 1 2 600.728 3.464 1 0 KGAFLO C[NH+]1CCN(C(=O)c2cc(Cl)c(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Nc3cn(C(N)=O)c4ccccc34)c2)CC1 ZINC000148462692 562841391 /nfs/dbraw/zinc/84/13/91/562841391.db2.gz FGNLHJVDKHFBGR-JPYJTQIMSA-N 1 2 602.042 3.009 1 0 KGAFLO COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)C[NH+](C)C)cc2)c1 ZINC000148640746 562841581 /nfs/dbraw/zinc/84/15/81/562841581.db2.gz CPYWHXMNKNNXCO-UHFFFAOYSA-N 1 2 550.641 3.218 1 0 KGAFLO O=C(CNc1nncc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@](O)(c3cncs3)CC2)C1 ZINC000149109105 562842088 /nfs/dbraw/zinc/84/20/88/562842088.db2.gz BNPNULATZGBRTD-VVOJOOEHSA-N 1 2 506.554 3.148 1 0 KGAFLO O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@](O)(c3cncs3)CC2)C1 ZINC000149111129 562842126 /nfs/dbraw/zinc/84/21/26/562842126.db2.gz UVNOHJFVSYGPNY-CIEDQVTBSA-N 1 2 506.554 3.148 1 0 KGAFLO O=C(CNc1nccc2ncc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@](O)(c3cncs3)CC2)C1 ZINC000149125054 562842135 /nfs/dbraw/zinc/84/21/35/562842135.db2.gz SMYCACLLALUJTH-CIEDQVTBSA-N 1 2 506.554 3.148 1 0 KGAFLO O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@](O)(c3nccs3)CC2)C1 ZINC000149139402 562842222 /nfs/dbraw/zinc/84/22/22/562842222.db2.gz FCRCLSDNFGBESZ-CIEDQVTBSA-N 1 2 506.554 3.148 1 0 KGAFLO CN(CC(=O)NC1C[NH+](C2CCC(O)(c3nccs3)CC2)C1)c1ncnc2ccc(C(F)(F)F)cc21 ZINC000149153644 562842246 /nfs/dbraw/zinc/84/22/46/562842246.db2.gz YYNKWWMSCQAERL-UHFFFAOYSA-N 1 2 520.581 3.172 1 0 KGAFLO O=C(CNc1cnnc2ccc(C(F)(F)F)cc21)NC1C[NH+]([C@H]2CC[C@](O)(c3cncs3)CC2)C1 ZINC000149179061 562842397 /nfs/dbraw/zinc/84/23/97/562842397.db2.gz IORZUVCRKWVVDT-CIEDQVTBSA-N 1 2 506.554 3.148 1 0 KGAFLO Cn1c(=O)cc(-c2ccncn2)nc1OC1CC[NH+](c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1 ZINC000149418394 562842671 /nfs/dbraw/zinc/84/26/71/562842671.db2.gz SSZFOXFDJYYDCO-UHFFFAOYSA-N 1 2 547.660 3.342 1 0 KGAFLO CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(I)c3c2nc[nH+]c3N)[C@](C)(F)[C@@H]1O)Oc1ccccc1 ZINC000150586767 562845875 /nfs/dbraw/zinc/84/58/75/562845875.db2.gz PSOHETGWRJFINZ-JTYOGCPESA-N 1 2 663.381 3.350 1 0 KGAFLO NC(=O)c1cc(OCC[NH+]2CCOCC2)cc2c(NCc3cccc(NC(=O)c4ccnc(N5CCCC5)c4)c3)ncnc12 ZINC000167128742 562850670 /nfs/dbraw/zinc/85/06/70/562850670.db2.gz OSNSYLXLMALPLN-UHFFFAOYSA-N 1 2 596.692 3.299 1 0 KGAFLO CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)c[nH+]1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169292276 562851996 /nfs/dbraw/zinc/85/19/96/562851996.db2.gz XOPYFXBZMVTEJF-PDACKIITSA-N 1 2 656.773 3.244 1 0 in-vivo KGAFLO CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3[nH+]c(N)nc(N)c3c2Cl)cc1)C(=O)OCC ZINC000169314981 562855750 /nfs/dbraw/zinc/85/57/50/562855750.db2.gz KGFFIMOYCUIMHZ-SFHVURJKSA-N 1 2 528.997 3.065 1 0 KGAFLO COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000169319561 562856250 /nfs/dbraw/zinc/85/62/50/562856250.db2.gz WIPHPCNULLJMBS-LJWNLINESA-N 1 2 657.705 3.147 1 0 KGAFLO COP(=O)(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000169319561 562856249 /nfs/dbraw/zinc/85/62/49/562856249.db2.gz WIPHPCNULLJMBS-LJWNLINESA-N 1 2 657.705 3.147 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169320516 562856428 /nfs/dbraw/zinc/85/64/28/562856428.db2.gz LCLVBRUWZGKOPC-FYLPQQCHSA-N 1 2 760.937 3.305 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169320516 562856427 /nfs/dbraw/zinc/85/64/27/562856427.db2.gz LCLVBRUWZGKOPC-FYLPQQCHSA-N 1 2 760.937 3.305 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169320963 562856529 /nfs/dbraw/zinc/85/65/29/562856529.db2.gz YCORHQFIUPALIG-UFMVUKTPSA-N 1 2 776.980 3.439 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169320963 562856528 /nfs/dbraw/zinc/85/65/28/562856528.db2.gz YCORHQFIUPALIG-UFMVUKTPSA-N 1 2 776.980 3.439 1 0 KGAFLO O=C1[C@@H]([NH2+][C@@H](CO)CN2C(=O)C(=O)c3ccccc32)[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 ZINC000169328145 562858258 /nfs/dbraw/zinc/85/82/58/562858258.db2.gz OWAWTFTXOKGTOH-OAMUQXLTSA-N 1 2 501.970 3.317 1 0 KGAFLO O=C1[C@@H]([NH2+][C@H](CO)CN2C(=O)C(=O)c3ccccc32)[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 ZINC000169328146 562858236 /nfs/dbraw/zinc/85/82/36/562858236.db2.gz OWAWTFTXOKGTOH-YSMCDNIRSA-N 1 2 501.970 3.317 1 0 KGAFLO O=C1[C@@H]([NH2+][C@@H](CO)CN2C(=O)C(=O)c3cc(Cl)ccc32)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1 ZINC000169328168 562858290 /nfs/dbraw/zinc/85/82/90/562858290.db2.gz TUOSJCLXBRDGMU-GDQJSGJBSA-N 1 2 508.018 3.445 1 0 KGAFLO O=C1[C@@H]([NH2+][C@H](CO)CN2C(=O)C(=O)c3cc(Cl)ccc32)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1 ZINC000169328169 562858304 /nfs/dbraw/zinc/85/83/04/562858304.db2.gz TUOSJCLXBRDGMU-QDQLOFNXSA-N 1 2 508.018 3.445 1 0 KGAFLO O=C1[C@@H]([NH2+][C@@H](CO)CN2C(=O)C(=O)c3cc(F)ccc32)[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 ZINC000169328175 562858302 /nfs/dbraw/zinc/85/83/02/562858302.db2.gz OMJMLCBRDJHIQT-WRZVJWBGSA-N 1 2 519.960 3.456 1 0 KGAFLO O=C1[C@@H]([NH2+][C@H](CO)CN2C(=O)C(=O)c3cc(F)ccc32)[C@@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 ZINC000169328176 562858273 /nfs/dbraw/zinc/85/82/73/562858273.db2.gz OMJMLCBRDJHIQT-CFAUUSTCSA-N 1 2 519.960 3.456 1 0 KGAFLO COc1cc(C[NH+]2CCN(C)CC2)ccc1-c1nc2ncc(Cl)c(N[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(N)=O)c2[nH]1 ZINC000169329265 562858489 /nfs/dbraw/zinc/85/84/89/562858489.db2.gz CAIAMTHZGVFCNA-XKPGHWPRSA-N 1 2 522.053 3.122 1 0 KGAFLO COc1cc(CN2CC[NH+](C)CC2)ccc1-c1nc2c(ncc(Cl)c2N[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(N)=O)[nH]1 ZINC000169329265 562858488 /nfs/dbraw/zinc/85/84/88/562858488.db2.gz CAIAMTHZGVFCNA-XKPGHWPRSA-N 1 2 522.053 3.122 1 0 KGAFLO CCNC(=O)Nc1nc2cc(-c3cncc(OCC[NH+]4CCOCC4)c3)c(OC[C@@H]3CCOC3)nc2s1 ZINC000169340139 562860570 /nfs/dbraw/zinc/86/05/70/562860570.db2.gz AZVOQBVEWXMNPO-QGZVFWFLSA-N 1 2 528.635 3.021 1 0 KGAFLO CCNC(=O)Nc1nc2cc(-c3cncc(OCC[NH+]4CCOCC4)c3)c(OC[C@H]3CCOC3)nc2s1 ZINC000169340141 562860536 /nfs/dbraw/zinc/86/05/36/562860536.db2.gz AZVOQBVEWXMNPO-KRWDZBQOSA-N 1 2 528.635 3.021 1 0 KGAFLO CCCCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348754 562862364 /nfs/dbraw/zinc/86/23/64/562862364.db2.gz CNDFZFNVVGFVSZ-HFZDXXHNSA-N 1 2 535.663 3.039 1 0 KGAFLO CCCCCN(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1c(C)noc1C ZINC000169348754 562862363 /nfs/dbraw/zinc/86/23/63/562862363.db2.gz CNDFZFNVVGFVSZ-HFZDXXHNSA-N 1 2 535.663 3.039 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000169348921 562862393 /nfs/dbraw/zinc/86/23/93/562862393.db2.gz XMCAETDASGAZSZ-WXVAWEFUSA-N 1 2 547.674 3.181 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)C1CCCCC1 ZINC000169348921 562862392 /nfs/dbraw/zinc/86/23/92/562862392.db2.gz XMCAETDASGAZSZ-WXVAWEFUSA-N 1 2 547.674 3.181 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354204 562863630 /nfs/dbraw/zinc/86/36/30/562863630.db2.gz CFRXEDVVVVCCFS-NEKDWFFYSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354204 562863629 /nfs/dbraw/zinc/86/36/29/562863629.db2.gz CFRXEDVVVVCCFS-NEKDWFFYSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354205 562863634 /nfs/dbraw/zinc/86/36/34/562863634.db2.gz CFRXEDVVVVCCFS-QDPGVEIFSA-N 1 2 555.653 3.049 1 0 KGAFLO Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1 ZINC000169354205 562863633 /nfs/dbraw/zinc/86/36/33/562863633.db2.gz CFRXEDVVVVCCFS-QDPGVEIFSA-N 1 2 555.653 3.049 1 0 KGAFLO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000169354325 562863651 /nfs/dbraw/zinc/86/36/51/562863651.db2.gz GRFJJAWWBOABJH-RXFWQSSRSA-N 1 2 586.629 3.299 1 0 KGAFLO CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000169354325 562863650 /nfs/dbraw/zinc/86/36/50/562863650.db2.gz GRFJJAWWBOABJH-RXFWQSSRSA-N 1 2 586.629 3.299 1 0 KGAFLO CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)c[nH+]1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O ZINC000169356604 562863851 /nfs/dbraw/zinc/86/38/51/562863851.db2.gz DWOIXRLFJBZDSB-MLLHTCFKSA-N 1 2 656.773 3.244 1 0 KGAFLO CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)c[nH+]1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O ZINC000169357610 562863934 /nfs/dbraw/zinc/86/39/34/562863934.db2.gz XOPYFXBZMVTEJF-PSVBKHGWSA-N 1 2 656.773 3.244 1 0 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COc1ccc(Cn2c(=O)c3nc(-c4ccc(OCCN(C)c5cccc[nH+]5)cc4)[nH]c3n(C)c2=O)cc1 ZINC000299827923 562884269 /nfs/dbraw/zinc/88/42/69/562884269.db2.gz OZEITJOVNZFYIH-UHFFFAOYSA-N 1 2 512.570 3.057 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827961 562884300 /nfs/dbraw/zinc/88/43/00/562884300.db2.gz PIKMEJCYGLUULJ-COYRQURDSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827961 562884299 /nfs/dbraw/zinc/88/42/99/562884299.db2.gz PIKMEJCYGLUULJ-COYRQURDSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827963 562884292 /nfs/dbraw/zinc/88/42/92/562884292.db2.gz PIKMEJCYGLUULJ-DULZTKKOSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827963 562884291 /nfs/dbraw/zinc/88/42/91/562884291.db2.gz PIKMEJCYGLUULJ-DULZTKKOSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827966 562884306 /nfs/dbraw/zinc/88/43/06/562884306.db2.gz PIKMEJCYGLUULJ-VDXNIVNJSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000299827966 562884305 /nfs/dbraw/zinc/88/43/05/562884305.db2.gz PIKMEJCYGLUULJ-VDXNIVNJSA-N 1 2 700.922 3.260 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830171 562885130 /nfs/dbraw/zinc/88/51/30/562885130.db2.gz WYFXWUPYXCJJHI-GJSUWPCLSA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830171 562885129 /nfs/dbraw/zinc/88/51/29/562885129.db2.gz WYFXWUPYXCJJHI-GJSUWPCLSA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830174 562885144 /nfs/dbraw/zinc/88/51/44/562885144.db2.gz WYFXWUPYXCJJHI-GUMFVHKZSA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830174 562885143 /nfs/dbraw/zinc/88/51/43/562885143.db2.gz WYFXWUPYXCJJHI-GUMFVHKZSA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830177 562885112 /nfs/dbraw/zinc/88/51/12/562885112.db2.gz WYFXWUPYXCJJHI-KUYPPXBASA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830177 562885111 /nfs/dbraw/zinc/88/51/11/562885111.db2.gz WYFXWUPYXCJJHI-KUYPPXBASA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830181 562885164 /nfs/dbraw/zinc/88/51/64/562885164.db2.gz WYFXWUPYXCJJHI-WAYBOUOXSA-N 1 2 771.960 3.436 1 0 KGAFLO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)COc1cccc2ccccc21)C(=O)NCc1ccccn1 ZINC000299830181 562885163 /nfs/dbraw/zinc/88/51/63/562885163.db2.gz WYFXWUPYXCJJHI-WAYBOUOXSA-N 1 2 771.960 3.436 1 0 KGAFLO CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)[nH+]cc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1 ZINC000299840800 562888650 /nfs/dbraw/zinc/88/86/50/562888650.db2.gz WGPUIGWWPPLBBA-HSZRJFAPSA-N 1 2 526.581 3.251 1 0 KGAFLO CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)[nH+]cc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1 ZINC000299840801 562888645 /nfs/dbraw/zinc/88/86/45/562888645.db2.gz WGPUIGWWPPLBBA-QHCPKHFHSA-N 1 2 526.581 3.251 1 0 KGAFLO CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)CCc1cn(C)c[nH+]1)C[C@@H]1[C@H](/C=C\2CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](C(C)C)CC[C@@H]1C ZINC000299844093 562889127 /nfs/dbraw/zinc/88/91/27/562889127.db2.gz CJPXZDIPYAHXCN-ZFQKNLBVSA-N 1 2 662.821 3.467 1 0 KGAFLO CC(C)C[C@H](NC(=O)C[NH+]1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN=C1COc1ccc(F)cc1 ZINC000299863342 562893798 /nfs/dbraw/zinc/89/37/98/562893798.db2.gz KZXYTVVPFXXDEN-IMKBVMFZSA-N 1 2 747.913 3.173 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C ZINC000299867975 562894945 /nfs/dbraw/zinc/89/49/45/562894945.db2.gz YZPUIASTUNJSST-HOTGVXAUSA-N 1 2 523.434 3.494 1 0 KGAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C ZINC000299867975 562894944 /nfs/dbraw/zinc/89/49/44/562894944.db2.gz YZPUIASTUNJSST-HOTGVXAUSA-N 1 2 523.434 3.494 1 0 KGAFLO CC(C)[C@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CC[NH+](C)CC2)C1=O ZINC000473083307 562896807 /nfs/dbraw/zinc/89/68/07/562896807.db2.gz BMCBNLGIQDWWHP-PMERELPUSA-N 1 2 557.607 3.154 1 0 KGAFLO CC(C)[C@@]1(n2cc(-c3ccc4c(c3)OCCO4)nn2)Oc2c(cc3ccc(=O)oc3c2CN2CC[NH+](C)CC2)C1=O ZINC000473083309 562896804 /nfs/dbraw/zinc/89/68/04/562896804.db2.gz BMCBNLGIQDWWHP-SSEXGKCCSA-N 1 2 557.607 3.154 1 0 KGAFLO COc1ccc(/C=C/C(=O)NCc2cn([C@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CC[NH+](C)CC4)C3=O)nn2)c(OC)c1 ZINC000473089655 562897409 /nfs/dbraw/zinc/89/74/09/562897409.db2.gz SKAPTHYQYAAOEU-IQFISQLISA-N 1 2 642.713 3.063 1 0 KGAFLO COc1ccc(/C=C/C(=O)NCc2cn([C@@]3(C(C)C)Oc4c(cc5ccc(=O)oc5c4CN4CC[NH+](C)CC4)C3=O)nn2)c(OC)c1 ZINC000473089660 562897421 /nfs/dbraw/zinc/89/74/21/562897421.db2.gz SKAPTHYQYAAOEU-TZDVYKRMSA-N 1 2 642.713 3.063 1 0 KGAFLO Cc1cncc(-c2cnc(N[C@@H]3CC[N@H+](C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1 ZINC000473096833 562897925 /nfs/dbraw/zinc/89/79/25/562897925.db2.gz BTTCKSLDCMBUAH-DNQXCXABSA-N 1 2 525.675 3.340 1 0 KGAFLO Cc1cncc(-c2cnc(N[C@@H]3CC[N@@H+](C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1 ZINC000473096833 562897924 /nfs/dbraw/zinc/89/79/24/562897924.db2.gz BTTCKSLDCMBUAH-DNQXCXABSA-N 1 2 525.675 3.340 1 0 KGAFLO CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCC[NH+]5CCOCC5)csc4n3)cc2)[nH]o1 ZINC000473113090 562898750 /nfs/dbraw/zinc/89/87/50/562898750.db2.gz HPGYZALSHPCTBC-UHFFFAOYSA-N 1 2 537.646 3.476 1 0 KGAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1 ZINC000473133369 562900363 /nfs/dbraw/zinc/90/03/63/562900363.db2.gz YXOGKIQQUJWBKL-UHFFFAOYSA-N 1 2 528.038 3.174 1 0 KGAFLO CC(C)[C@](C)([NH2+]Cc1ccn2nccc2n1)c1cn([C@H](CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1 ZINC000473153720 562902022 /nfs/dbraw/zinc/90/20/22/562902022.db2.gz CROWHGLIUOMOOH-BCHFMIIMSA-N 1 2 611.622 3.162 1 0 KGAFLO CC(C)[C@](C)([NH2+]Cc1ccn2nccc2n1)c1cn([C@@H](CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1 ZINC000473153721 562902059 /nfs/dbraw/zinc/90/20/59/562902059.db2.gz CROWHGLIUOMOOH-SIBVEZHUSA-N 1 2 611.622 3.162 1 0 KGAFLO COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000473154203 562902084 /nfs/dbraw/zinc/90/20/84/562902084.db2.gz FFUQTZJJXUSBIZ-AJQTZOPKSA-N 1 2 636.815 3.132 1 0 KGAFLO Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)F)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653667736 562906091 /nfs/dbraw/zinc/90/60/91/562906091.db2.gz NNZMTXKSOFRQSW-STQMWFEESA-N 1 2 503.451 3.096 1 0 KGAFLO Cc1cc(S(=O)(=O)N2CC[NH+](C)CC2)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653682126 562906346 /nfs/dbraw/zinc/90/63/46/562906346.db2.gz CDPFOGAUJZJOMI-IBGZPJMESA-N 1 2 536.654 3.386 1 0 KGAFLO CC(=O)NCCOCCOCCOCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000653709102 562908029 /nfs/dbraw/zinc/90/80/29/562908029.db2.gz CSYRLDUCSMZHDM-GDLZYMKVSA-N 1 2 548.124 3.250 1 0 KGAFLO CC(=O)NCCOCCOCCOCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000653709103 562908014 /nfs/dbraw/zinc/90/80/14/562908014.db2.gz CSYRLDUCSMZHDM-LJAQVGFWSA-N 1 2 548.124 3.250 1 0 KGAFLO Cn1nccc1-c1ccc2[nH+]cc(C(N)=O)c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)c2c1 ZINC000653762738 562911441 /nfs/dbraw/zinc/91/14/41/562911441.db2.gz FGGHDALSMPSXGW-UHFFFAOYSA-N 1 2 573.601 3.000 1 0 KGAFLO Nc1ncc(-c2cc(N3CC(N4CCC(F)(F)C4)C3)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653769243 562911790 /nfs/dbraw/zinc/91/17/90/562911790.db2.gz ZIPKYBLDVGFJAZ-UHFFFAOYSA-N 1 2 503.451 3.097 1 0 KGAFLO Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5cccc[nH+]5)CC4)cnc32)c2cccc(F)c2n1 ZINC000653798117 562913208 /nfs/dbraw/zinc/91/32/08/562913208.db2.gz WLYOQVKDDTUQHJ-UHFFFAOYSA-N 1 2 536.571 3.187 1 0 KGAFLO Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC(Nc4nn[nH]n4)CC3)nc(N)[nH+]2)C(F)(F)F)n1 ZINC000653799712 562913393 /nfs/dbraw/zinc/91/33/93/562913393.db2.gz YGAPDOLEPSLUJJ-LJQANCHMSA-N 1 2 549.949 3.483 1 0 KGAFLO Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(C3)C[NH2+][C@@H](C(=O)[O-])C4)nc(N)[nH+]2)C(F)(F)F)n1 ZINC000653802190 562913481 /nfs/dbraw/zinc/91/34/81/562913481.db2.gz HUBVBMJVJWLCRM-DNVCBOLYSA-N 1 2 537.930 3.142 1 0 KGAFLO Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CC4(C3)C[NH2+][C@H](C(=O)[O-])C4)nc(N)[nH+]2)C(F)(F)F)n1 ZINC000653802191 562913468 /nfs/dbraw/zinc/91/34/68/562913468.db2.gz HUBVBMJVJWLCRM-HNAYVOBHSA-N 1 2 537.930 3.142 1 0 KGAFLO COc1cnc2ccc(=O)n(CC[NH+]3CCN(C(=S)Nc4ccc(Br)cc4)CC3)c2c1 ZINC000653804943 562913572 /nfs/dbraw/zinc/91/35/72/562913572.db2.gz XYBNTIJUBJFFOQ-UHFFFAOYSA-N 1 2 502.438 3.182 1 0 KGAFLO CCCCn1c2nc3n(c2c(=O)n(CCCC)c1=O)CCCN3CCc1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000653822801 562914206 /nfs/dbraw/zinc/91/42/06/562914206.db2.gz CDLMXVINGGJMMH-UHFFFAOYSA-N 1 2 552.720 3.124 1 0 KGAFLO COc1cc([C@@H]2C3=C(COC3=O)N(CCCn3cc[nH+]c3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823227 562914297 /nfs/dbraw/zinc/91/42/97/562914297.db2.gz JWORQXULHAXZLW-DEOSSOPVSA-N 1 2 505.527 3.491 1 0 KGAFLO COc1cc([C@H]2C3=C(COC3=O)N(CCCn3cc[nH+]c3)c3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000653823228 562914286 /nfs/dbraw/zinc/91/42/86/562914286.db2.gz JWORQXULHAXZLW-XMMPIXPASA-N 1 2 505.527 3.491 1 0 KGAFLO CCCCn1c2nc3n(c2c(=O)n(CCCC)c1=O)CCCN3c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000653835834 562914696 /nfs/dbraw/zinc/91/46/96/562914696.db2.gz CDKYTLOXNOARBY-UHFFFAOYSA-N 1 2 524.666 3.213 1 0 KGAFLO CN1c2ccc(-c3c[nH+]cc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2CS1(=O)=O ZINC000653843515 562914989 /nfs/dbraw/zinc/91/49/89/562914989.db2.gz QCGCKUCRBUABID-UHFFFAOYSA-N 1 2 513.929 3.316 1 0 KGAFLO COc1ccc(-n2c(C)nc3c2nc(-c2cccc(C(=O)N(C)C)c2)nc3NCC[NH+]2CCOCC2)cc1OC ZINC000653878465 562916662 /nfs/dbraw/zinc/91/66/62/562916662.db2.gz DADANXFOIWWIGI-UHFFFAOYSA-N 1 2 545.644 3.254 1 0 KGAFLO COc1ccc(-n2c(-c3ccc(CO)cc3)nc3c2nc(C)nc3NCC[NH+]2CCOCC2)cc1OC ZINC000653887026 562917038 /nfs/dbraw/zinc/91/70/38/562917038.db2.gz GCRAERHITPFZKE-UHFFFAOYSA-N 1 2 504.591 3.045 1 0 KGAFLO C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cc(C[NH+](C)C)nn5)c4s3)CC2)O1 ZINC000653887138 562917061 /nfs/dbraw/zinc/91/70/61/562917061.db2.gz PXTCAJTYUFQIHR-ZDUSSCGKSA-N 1 2 510.542 3.049 1 0 KGAFLO Cc1cc(-c2cnn3c2nc(Oc2cccc(F)c2F)nc3NCC[NH+]2CCOCC2)ccc1C(=O)NC1CC1 ZINC000653909220 562917646 /nfs/dbraw/zinc/91/76/46/562917646.db2.gz AXOAXMLOAYRCNN-UHFFFAOYSA-N 1 2 549.582 3.228 1 0 KGAFLO COc1ccc(-n2c(-c3ccc(C=O)cc3)nc3c2nc(C)nc3NCC[NH+]2CCOCC2)cc1OC ZINC000653912921 562917753 /nfs/dbraw/zinc/91/77/53/562917753.db2.gz XWNDCHJXJDDFTR-UHFFFAOYSA-N 1 2 502.575 3.365 1 0 KGAFLO COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000013133590 561711463 /nfs/dbraw/zinc/71/14/63/561711463.db2.gz OZBAMKRBVJFJKG-LJQANCHMSA-N 1 2 500.669 3.044 3 0 KGAFLO COc1ccc(-n2c(SCC(=O)NCCCN3CCCC3=O)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000013133591 561711449 /nfs/dbraw/zinc/71/14/49/561711449.db2.gz OZBAMKRBVJFJKG-IBGZPJMESA-N 1 2 500.669 3.044 3 0 KGAFLO O=C(C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013656872 561723285 /nfs/dbraw/zinc/72/32/85/561723285.db2.gz UOMRLPGMIKRNBF-YWEHKCAJSA-N 1 2 506.599 3.425 3 0 KGAFLO O=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013656896 561723293 /nfs/dbraw/zinc/72/32/93/561723293.db2.gz UOMRLPGMIKRNBF-RBJSKKJNSA-N 1 2 506.599 3.425 3 0 KGAFLO CCO[C@@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO ZINC000017544801 561755494 /nfs/dbraw/zinc/75/54/94/561755494.db2.gz JTHZTCIWZYJSFM-IQLGONJTSA-N 1 2 552.624 3.237 3 0 KGAFLO CCO[C@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO ZINC000017544831 561755604 /nfs/dbraw/zinc/75/56/04/561755604.db2.gz JTHZTCIWZYJSFM-ZRLASMASSA-N 1 2 552.624 3.237 3 0 KGAFLO CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)[NH2+][C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O ZINC000036386437 562060067 /nfs/dbraw/zinc/06/00/67/562060067.db2.gz DAOYLIWJZNBTLZ-CBUXHAPBSA-N 1 2 508.571 3.314 3 0 KGAFLO COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[NH+]1CCOCC1 ZINC000036389394 562060454 /nfs/dbraw/zinc/06/04/54/562060454.db2.gz ACKRXOBHVOHAOU-WIOPSUGQSA-N 1 2 505.615 3.471 3 0 KGAFLO COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC[NH+]1CCOCC1 ZINC000036389405 562060611 /nfs/dbraw/zinc/06/06/11/562060611.db2.gz JUUNJBDCLARPRO-JYFHCDHNSA-N 1 2 505.615 3.471 3 0 KGAFLO CC[N@@H+](CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21)c1cccc(C)c1 ZINC000038147083 562065455 /nfs/dbraw/zinc/06/54/55/562065455.db2.gz SLGKFDJHNGLMCP-UHFFFAOYSA-N 1 2 557.651 3.474 3 0 KGAFLO CC[N@H+](CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21)c1cccc(C)c1 ZINC000038147083 562065453 /nfs/dbraw/zinc/06/54/53/562065453.db2.gz SLGKFDJHNGLMCP-UHFFFAOYSA-N 1 2 557.651 3.474 3 0 KGAFLO CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061923520 562703503 /nfs/dbraw/zinc/70/35/03/562703503.db2.gz ZRSVXDHBBJZVIY-DEOSSOPVSA-N 1 2 526.722 3.314 3 0 KGAFLO CCN(CC)C(=O)C1=C(C)N(Cc2ccc(C(C)(C)C)cc2)C(=O)[C@@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061923521 562703517 /nfs/dbraw/zinc/70/35/17/562703517.db2.gz ZRSVXDHBBJZVIY-XMMPIXPASA-N 1 2 526.722 3.314 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2cc[nH+]c2)C(=O)N2CCc3c4ccccc4[nH]c3[C@]12C ZINC000061946968 562703965 /nfs/dbraw/zinc/70/39/65/562703965.db2.gz ZEALECXNLLSYNA-XCSROIPSSA-N 1 2 518.662 3.065 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2cc[nH+]c2)C(=O)N2CCc3c4ccccc4[nH]c3[C@]12C ZINC000061946969 562703995 /nfs/dbraw/zinc/70/39/95/562703995.db2.gz ZEALECXNLLSYNA-MMOLPGFLSA-N 1 2 518.662 3.065 3 0 KGAFLO C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946996 562703998 /nfs/dbraw/zinc/70/39/98/562703998.db2.gz IJVIKOLARBEGHI-DWJZLWSHSA-N 1 2 530.673 3.210 3 0 KGAFLO C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCCCC1 ZINC000061946997 562704013 /nfs/dbraw/zinc/70/40/13/562704013.db2.gz IJVIKOLARBEGHI-KVXPRDAPSA-N 1 2 530.673 3.210 3 0 KGAFLO CCN(C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)Nc1ccc(Cl)cc1 ZINC000061947101 562704053 /nfs/dbraw/zinc/70/40/53/562704053.db2.gz UCMRPIVLPOYBAA-RSOWOKRSSA-N 1 2 527.021 3.289 3 0 KGAFLO COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCC[NH+]1CCOCC1 ZINC000061948793 562704278 /nfs/dbraw/zinc/70/42/78/562704278.db2.gz MMVYSXLROMWHIF-JYFHCDHNSA-N 1 2 505.615 3.471 3 0 KGAFLO COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC[NH+]4CCOCC4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064480311 562705880 /nfs/dbraw/zinc/70/58/80/562705880.db2.gz PSEBGPRXBWFQED-SNLOLGNNSA-N 1 2 602.707 3.228 3 0 KGAFLO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O ZINC000066123565 562712496 /nfs/dbraw/zinc/71/24/96/562712496.db2.gz YWIAOBXWLAMNAT-LZCXECNNSA-N 1 2 538.670 3.235 3 0 KGAFLO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O ZINC000066123565 562712495 /nfs/dbraw/zinc/71/24/95/562712495.db2.gz YWIAOBXWLAMNAT-LZCXECNNSA-N 1 2 538.670 3.235 3 0 KGAFLO CCN(C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000066123918 562712623 /nfs/dbraw/zinc/71/26/23/562712623.db2.gz UAILLFNDGRWWFM-UTSVKBTJSA-N 1 2 519.642 3.151 3 0 KGAFLO CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000066128491 562712740 /nfs/dbraw/zinc/71/27/40/562712740.db2.gz DYBMILPWWAHEDQ-ZLFCLBACSA-N 1 2 639.757 3.165 3 0 KGAFLO CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000066128493 562712761 /nfs/dbraw/zinc/71/27/61/562712761.db2.gz DYBMILPWWAHEDQ-GQJUXMMVSA-N 1 2 639.757 3.165 3 0 KGAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000066136458 562713145 /nfs/dbraw/zinc/71/31/45/562713145.db2.gz UZYNWUBGTJJZNO-UTSVKBTJSA-N 1 2 519.642 3.151 3 0 KGAFLO COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCCCn2cc[nH+]c2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066138626 562713334 /nfs/dbraw/zinc/71/33/34/562713334.db2.gz SXCFEYBOBRDZTD-ZQBNOCPASA-N 1 2 560.699 3.218 3 0 KGAFLO COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2cc[nH+]c2)C[C@H](C(=O)N2CCCCC2)[C@@]31C ZINC000066138630 562713326 /nfs/dbraw/zinc/71/33/26/562713326.db2.gz SXCFEYBOBRDZTD-KVUJLMPWSA-N 1 2 560.699 3.218 3 0 KGAFLO C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCOCC1 ZINC000066157560 562713975 /nfs/dbraw/zinc/71/39/75/562713975.db2.gz VEVCYJQRYNAVLD-CBBCSGBYSA-N 1 2 598.704 3.316 3 0 KGAFLO CN(C)C(=O)CCc1ccc2c(c1)[nH]c1c2CCN2C(=O)[C@@H](CC(=O)NCCCn3cc[nH+]c3)C[C@H](C(=O)N3CCCCC3)[C@@]12C ZINC000066165836 562713961 /nfs/dbraw/zinc/71/39/61/562713961.db2.gz SMWSMIAAXWVYBE-ZDMRONSHSA-N 1 2 629.806 3.230 3 0 KGAFLO COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCC[NH+]2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066167254 562714314 /nfs/dbraw/zinc/71/43/14/562714314.db2.gz IPGIUZVUFKKRAX-DPGKKZRPSA-N 1 2 649.833 3.060 3 0 KGAFLO COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@H](CC(=O)NCC[NH+]2CCOCC2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1 ZINC000066167255 562714300 /nfs/dbraw/zinc/71/43/00/562714300.db2.gz IPGIUZVUFKKRAX-DWGJTTELSA-N 1 2 649.833 3.060 3 0 KGAFLO CSCC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000072101853 562720267 /nfs/dbraw/zinc/72/02/67/562720267.db2.gz ORUXVPGCSZCDTB-NRFANRHFSA-N 1 2 507.620 3.208 3 0 KGAFLO CSCC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000072101854 562720259 /nfs/dbraw/zinc/72/02/59/562720259.db2.gz ORUXVPGCSZCDTB-OAQYLSRUSA-N 1 2 507.620 3.208 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCC[NH+]2CCOCC2)C(=O)N2CCc3c4ccc(-c5ccco5)cc4[nH]c3[C@]12C ZINC000072103613 562720409 /nfs/dbraw/zinc/72/04/09/562720409.db2.gz QCBZUZMVEADJHQ-CBBCSGBYSA-N 1 2 589.737 3.371 3 0 KGAFLO COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072104517 562720468 /nfs/dbraw/zinc/72/04/68/562720468.db2.gz RQRXPOYEJZFRAF-SANMLTNESA-N 1 2 525.613 3.197 3 0 KGAFLO COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072104518 562720457 /nfs/dbraw/zinc/72/04/57/562720457.db2.gz RQRXPOYEJZFRAF-AREMUKBSSA-N 1 2 525.613 3.197 3 0 KGAFLO COc1cccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072120591 562724127 /nfs/dbraw/zinc/72/41/27/562724127.db2.gz KJPMZVPLCTZYLD-SANMLTNESA-N 1 2 539.640 3.257 3 0 KGAFLO COc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072120592 562724103 /nfs/dbraw/zinc/72/41/03/562724103.db2.gz KJPMZVPLCTZYLD-AREMUKBSSA-N 1 2 539.640 3.257 3 0 KGAFLO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000072121375 562724217 /nfs/dbraw/zinc/72/42/17/562724217.db2.gz FNAAMGRZYPAMNF-OUDXUNEISA-N 1 2 556.660 3.374 3 0 KGAFLO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccncc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000072121375 562724216 /nfs/dbraw/zinc/72/42/16/562724216.db2.gz FNAAMGRZYPAMNF-OUDXUNEISA-N 1 2 556.660 3.374 3 0 KGAFLO COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](C[N@@H+](C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000072121514 562724259 /nfs/dbraw/zinc/72/42/59/562724259.db2.gz BMHNYADWPKGQNT-FYQCMVGJSA-N 1 2 568.696 3.243 3 0 KGAFLO COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](C[N@H+](C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000072121514 562724258 /nfs/dbraw/zinc/72/42/58/562724258.db2.gz BMHNYADWPKGQNT-FYQCMVGJSA-N 1 2 568.696 3.243 3 0 KGAFLO CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000072122032 562724340 /nfs/dbraw/zinc/72/43/40/562724340.db2.gz HHQWQWSCXBOJJD-GYHLDHQBSA-N 1 2 648.208 3.321 3 0 KGAFLO CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072132871 562726986 /nfs/dbraw/zinc/72/69/86/562726986.db2.gz DEHLGSSNRCELOV-XNIXQABXSA-N 1 2 738.890 3.186 3 0 KGAFLO CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072135844 562727629 /nfs/dbraw/zinc/72/76/29/562727629.db2.gz ORWKFWCYNKUCPE-PKIQXVAYSA-N 1 2 669.783 3.173 3 0 KGAFLO CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1cc[nH+]c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072135845 562727595 /nfs/dbraw/zinc/72/75/95/562727595.db2.gz ORWKFWCYNKUCPE-XWRPZKLYSA-N 1 2 669.783 3.173 3 0 KGAFLO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136065 562727745 /nfs/dbraw/zinc/72/77/45/562727745.db2.gz YTFFWTBQEORXOY-SANMLTNESA-N 1 2 509.614 3.248 3 0 KGAFLO COc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136066 562727762 /nfs/dbraw/zinc/72/77/62/562727762.db2.gz YTFFWTBQEORXOY-AREMUKBSSA-N 1 2 509.614 3.248 3 0 KGAFLO COc1cccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072136205 562727812 /nfs/dbraw/zinc/72/78/12/562727812.db2.gz MMJQEMKADIIIMB-DEOSSOPVSA-N 1 2 517.634 3.323 3 0 KGAFLO COc1cccc([C@H](c2nnnn2C2CCCC2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)c1OC ZINC000072136206 562727837 /nfs/dbraw/zinc/72/78/37/562727837.db2.gz MMJQEMKADIIIMB-XMMPIXPASA-N 1 2 517.634 3.323 3 0 KGAFLO COc1ccc(-n2nnnc2[C@@H](c2cccs2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136430 562727933 /nfs/dbraw/zinc/72/79/33/562727933.db2.gz QPNSMCGBFXMEFP-HSZRJFAPSA-N 1 2 501.616 3.250 3 0 KGAFLO COc1ccc(-n2nnnc2[C@H](c2cccs2)[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000072136431 562727965 /nfs/dbraw/zinc/72/79/65/562727965.db2.gz QPNSMCGBFXMEFP-QHCPKHFHSA-N 1 2 501.616 3.250 3 0 KGAFLO CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC[NH+]1CCOCC1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000072137499 562728294 /nfs/dbraw/zinc/72/82/94/562728294.db2.gz SFSOZWFXIRWYHG-WJFJWEARSA-N 1 2 710.832 3.470 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2cc[nH+]c2)C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@]12C ZINC000072137840 562728457 /nfs/dbraw/zinc/72/84/57/562728457.db2.gz MQIXBLMTVOBSSB-VNOSDSGASA-N 1 2 548.688 3.074 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@@H](CC(=O)NCCCn2cc[nH+]c2)C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@]12C ZINC000072137841 562728454 /nfs/dbraw/zinc/72/84/54/562728454.db2.gz MQIXBLMTVOBSSB-AJUGZHKCSA-N 1 2 548.688 3.074 3 0 KGAFLO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2 ZINC000072137895 562728511 /nfs/dbraw/zinc/72/85/11/562728511.db2.gz VUJNCNZUOLQQPV-DEOSSOPVSA-N 1 2 529.626 3.013 3 0 KGAFLO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H](c1cccs1)c1nnnn1-c1ccc3c(c1)OCCO3)CC2 ZINC000072137896 562728500 /nfs/dbraw/zinc/72/85/00/562728500.db2.gz VUJNCNZUOLQQPV-XMMPIXPASA-N 1 2 529.626 3.013 3 0 KGAFLO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H](c1nnnn1-c1ccc3c(c1)OCCO3)c1ccnc3ccccc31)CC2 ZINC000072139849 562729074 /nfs/dbraw/zinc/72/90/74/562729074.db2.gz GRDOAMQKRYWYFE-LJAQVGFWSA-N 1 2 574.645 3.500 3 0 KGAFLO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H](c1nnnn1-c1ccc3c(c1)OCCO3)c1ccnc3ccccc31)CC2 ZINC000072139850 562729107 /nfs/dbraw/zinc/72/91/07/562729107.db2.gz GRDOAMQKRYWYFE-GDLZYMKVSA-N 1 2 574.645 3.500 3 0 KGAFLO CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2cc[nH+]c2)C(=O)N2CCc3c4ccc(CCC(=O)N(C)C)cc4[nH]c3[C@]12C ZINC000095567750 562766007 /nfs/dbraw/zinc/76/60/07/562766007.db2.gz KSLZQYZTGSMCAF-NGCWJHASSA-N 1 2 617.795 3.086 3 0 KGAFLO O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCC[NH+]1CCOCC1 ZINC000095567826 562766126 /nfs/dbraw/zinc/76/61/26/562766126.db2.gz FZIQQEJPDWWXKG-LXJPPPMVSA-N 1 2 619.807 3.052 3 0 KGAFLO O=C(C[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCC[NH+]1CCOCC1 ZINC000095567827 562766141 /nfs/dbraw/zinc/76/61/41/562766141.db2.gz FZIQQEJPDWWXKG-VPBGZUCWSA-N 1 2 619.807 3.052 3 0 KGAFLO CN(C)C(=O)CCc1ccc2c(c1)[nH]c1c2CCN2C(=O)[C@@H](CC(=O)NCC[NH+]3CCOCC3)C[C@H](C(=O)N3CCOCC3)[C@@]12CCC1CCCC1 ZINC000095568224 562766442 /nfs/dbraw/zinc/76/64/42/562766442.db2.gz HNABELAHPVBJJF-KQYRIMJJSA-N 1 2 718.940 3.073 3 0 KGAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000095569806 562767727 /nfs/dbraw/zinc/76/77/27/562767727.db2.gz JRWZILKMIIKSEF-IZZNHLLZSA-N 1 2 527.629 3.116 3 0 KGAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3N2CCN(c3ccccc3)CC2)O1 ZINC000095569806 562767726 /nfs/dbraw/zinc/76/77/26/562767726.db2.gz JRWZILKMIIKSEF-IZZNHLLZSA-N 1 2 527.629 3.116 3 0 KGAFLO Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](C[N@@H+](C)Cc1ccc3c(c1)OCO3)O2 ZINC000095570470 562768209 /nfs/dbraw/zinc/76/82/09/562768209.db2.gz DTEXLAAZNSIQKQ-KMVLGAPJSA-N 1 2 600.694 3.173 3 0 KGAFLO Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](C[N@H+](C)Cc1ccc3c(c1)OCO3)O2 ZINC000095570470 562768208 /nfs/dbraw/zinc/76/82/08/562768208.db2.gz DTEXLAAZNSIQKQ-KMVLGAPJSA-N 1 2 600.694 3.173 3 0 KGAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000095598684 562777425 /nfs/dbraw/zinc/77/74/25/562777425.db2.gz NYQRLFQMQVAIHB-SBZFUYPRSA-N 1 2 546.546 3.264 3 0 KGAFLO COc1cc(CNc2ncnc3c2ncn3[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC ZINC000095599815 562778414 /nfs/dbraw/zinc/77/84/14/562778414.db2.gz OCHXELKETALNIV-WIOPSUGQSA-N 1 2 562.627 3.427 3 0 KGAFLO COc1cc(CNc2ncnc3c2ncn3[C@H]2C[N@H+](Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC ZINC000095599815 562778413 /nfs/dbraw/zinc/77/84/13/562778413.db2.gz OCHXELKETALNIV-WIOPSUGQSA-N 1 2 562.627 3.427 3 0 KGAFLO