smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1 ZINC000004475057 552461592 /nfs/dbraw/zinc/46/15/92/552461592.db2.gz JFRJCQJVFMHZOO-QZHHGCDDSA-N 1 0 576.614 -0.020 50 0 KBAARO COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](CCCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426077 553017478 /nfs/dbraw/zinc/01/74/78/553017478.db2.gz ZFACIJIDKWTGMF-UHFFFAOYSA-N 1 0 560.608 -0.179 50 0 KBAARO COc1cc(C(=O)OCCn2c(N3CC[NH2+]CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC ZINC000008426133 553017852 /nfs/dbraw/zinc/01/78/52/553017852.db2.gz FJJDFWFMTJCZBG-UHFFFAOYSA-N 1 0 502.528 -0.274 50 0 KBAARO CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008733256 553130413 /nfs/dbraw/zinc/13/04/13/553130413.db2.gz VTWYEHITKKUTPR-QXCFHYIPSA-N 1 0 505.620 -0.575 50 0 biogenic KBAARO CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008733257 553130438 /nfs/dbraw/zinc/13/04/38/553130438.db2.gz VTWYEHITKKUTPR-LULLPPNCSA-N 1 0 505.620 -0.575 50 0 biogenic KBAARO COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH2+]CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008836852 553163538 /nfs/dbraw/zinc/16/35/38/553163538.db2.gz ZITIHIBGJFOYFO-UHFFFAOYSA-N 1 0 502.528 -0.274 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008952494 1066210670 /nfs/dbraw/zinc/21/06/70/1066210670.db2.gz VTWYEHITKKUTPR-WNHJNPCNSA-N 1 0 505.620 -0.575 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000014975455 553522917 /nfs/dbraw/zinc/52/29/17/553522917.db2.gz YPERDMXQKOFCQT-JMBSJVKXSA-N 1 0 568.675 -0.373 50 0 KBAARO CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000016030232 1066231079 /nfs/dbraw/zinc/23/10/79/1066231079.db2.gz LAXYCBVYWKTJEJ-MNEFBYGVSA-N 1 0 507.588 -0.907 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027313146 553825351 /nfs/dbraw/zinc/82/53/51/553825351.db2.gz YZXGODHVAJPXSG-RJGXRXQPSA-N 1 0 554.648 -0.762 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027887108 553836714 /nfs/dbraw/zinc/83/67/14/553836714.db2.gz YZXGODHVAJPXSG-VABKMULXSA-N 1 0 554.648 -0.762 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000033388682 1066211832 /nfs/dbraw/zinc/21/18/32/1066211832.db2.gz VTWYEHITKKUTPR-BVBHFADKSA-N 1 0 505.620 -0.785 50 0 KBAARO COC(=O)CN(CC(=O)OC)CC1=C(CN(CC(=O)OC)CC(=O)OC)[N+](=O)[C@H]2CCCC[C@@H]2N1O ZINC000033623442 553964729 /nfs/dbraw/zinc/96/47/29/553964729.db2.gz HERNXWGMGRARHU-HOTGVXAUSA-N 1 0 515.540 -0.711 50 0 KBAARO COC(=O)CN(CC(=O)OC)CC1=C(CN(CC(=O)OC)CC(=O)OC)[N+](=O)[C@H]2CCCC[C@H]2N1O ZINC000033623444 553964733 /nfs/dbraw/zinc/96/47/33/553964733.db2.gz HERNXWGMGRARHU-CVEARBPZSA-N 1 0 515.540 -0.711 50 0 KBAARO CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000035878045 1066213016 /nfs/dbraw/zinc/21/30/16/1066213016.db2.gz LAXYCBVYWKTJEJ-LZQZEXGQSA-N 1 0 507.588 -0.907 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO ZINC000038300879 554274739 /nfs/dbraw/zinc/27/47/39/554274739.db2.gz JPIQEMLLJLGGFV-UHFFFAOYSA-N 1 0 545.667 -0.880 50 0 KBAARO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000049757425 554325207 /nfs/dbraw/zinc/32/52/07/554325207.db2.gz ANZXICRKKYOVMY-SZOBAZRNSA-N 1 0 586.715 -0.666 50 0 in-vivo KBAARO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000053275893 554330560 /nfs/dbraw/zinc/33/05/60/554330560.db2.gz YZXGODHVAJPXSG-XPWALMASSA-N 1 0 554.648 -0.762 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000053275895 554330658 /nfs/dbraw/zinc/33/06/58/554330658.db2.gz YZXGODHVAJPXSG-VJBWXMMDSA-N 1 0 554.648 -0.762 50 0 KBAARO CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000055501652 554350610 /nfs/dbraw/zinc/35/06/10/554350610.db2.gz LAXYCBVYWKTJEJ-KFKAGJAMSA-N 1 0 507.588 -0.907 50 0 biogenic KBAARO CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000055501654 554350578 /nfs/dbraw/zinc/35/05/78/554350578.db2.gz LAXYCBVYWKTJEJ-IPELMVKDSA-N 1 0 507.588 -0.907 50 0 biogenic KBAARO CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000061991179 531207927 /nfs/dbraw/zinc/20/79/27/531207927.db2.gz LAXYCBVYWKTJEJ-ZYSHUDEJSA-N 1 0 507.588 -0.907 50 0 biogenic KBAARO CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000061991180 554505799 /nfs/dbraw/zinc/50/57/99/554505799.db2.gz LAXYCBVYWKTJEJ-SNRMKQJTSA-N 1 0 507.588 -0.907 50 0 biogenic KBAARO CC[N@@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC ZINC000079214512 553670745 /nfs/dbraw/zinc/67/07/45/553670745.db2.gz GMSKTJVHWUUOMY-CGYMCTSDSA-N 1 0 661.745 -0.237 50 0 biogenic,in-vitro KBAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 ZINC000085877828 553689343 /nfs/dbraw/zinc/68/93/43/553689343.db2.gz WLIWZNNCNYPKJJ-MSOLQXFVSA-N 1 0 503.625 -0.051 50 0 biogenic KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085902236 553691163 /nfs/dbraw/zinc/69/11/63/553691163.db2.gz UEFISKAJSNBSAF-ODVOAZLPSA-N 1 0 780.924 -0.536 50 0 biogenic KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000085902242 553691141 /nfs/dbraw/zinc/69/11/41/553691141.db2.gz UEFISKAJSNBSAF-IEDJDJKYSA-N 1 0 780.924 -0.536 50 0 biogenic KBAARO COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000096503351 553755135 /nfs/dbraw/zinc/75/51/35/553755135.db2.gz SWAJVHMMXALQKJ-UHFFFAOYSA-N 1 0 515.641 -0.243 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000097945840 553774914 /nfs/dbraw/zinc/77/49/14/553774914.db2.gz HRGIYGOBSBFLMX-LSQMVHIFSA-N 1 0 594.772 -0.097 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000097972782 553967566 /nfs/dbraw/zinc/96/75/66/553967566.db2.gz KWLNZVXBGCEDOO-QKUYTOGTSA-N 1 0 783.928 -0.294 50 0 KBAARO COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000100008349 554179558 /nfs/dbraw/zinc/17/95/58/554179558.db2.gz MSKSQCLPULZWNO-UHFFFAOYSA-N 1 0 559.694 -0.226 50 0 KBAARO CSCC[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000100684977 554449288 /nfs/dbraw/zinc/44/92/88/554449288.db2.gz UWTASUKCZNGRDU-BZZMCLGOSA-N 1 0 523.660 -0.868 50 0 KBAARO CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011144 571371135 /nfs/dbraw/zinc/37/11/35/571371135.db2.gz ZUIQHAVDXJJYJU-GKMQLBCQSA-N 1 0 577.679 -0.284 50 0 KBAARO CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011150 571371143 /nfs/dbraw/zinc/37/11/43/571371143.db2.gz ZUIQHAVDXJJYJU-AFQDTYLKSA-N 1 0 577.679 -0.284 50 0 KBAARO CCN(C(=O)CNC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011155 571371129 /nfs/dbraw/zinc/37/11/29/571371129.db2.gz ZUIQHAVDXJJYJU-ZKZXWPDOSA-N 1 0 577.679 -0.284 50 0 KBAARO CCN(C(=O)CNC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011160 571371151 /nfs/dbraw/zinc/37/11/51/571371151.db2.gz ZUIQHAVDXJJYJU-YNUNJCCRSA-N 1 0 577.679 -0.284 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000104530463 571381418 /nfs/dbraw/zinc/38/14/18/571381418.db2.gz HRGIYGOBSBFLMX-CUYJMHBOSA-N 1 0 594.772 -0.097 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000104530466 571381432 /nfs/dbraw/zinc/38/14/32/571381432.db2.gz HRGIYGOBSBFLMX-GIFXNVAJSA-N 1 0 594.772 -0.097 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000104530471 571381439 /nfs/dbraw/zinc/38/14/39/571381439.db2.gz HRGIYGOBSBFLMX-SONWIMMPSA-N 1 0 594.772 -0.097 50 0 KBAARO COC(=O)CN(CC(=O)OC)CC1=C(CN(CC(=O)OC)CC(=O)OC)[N+](=O)[C@@H]2CCCC[C@@H]2N1O ZINC000136091449 571449162 /nfs/dbraw/zinc/44/91/62/571449162.db2.gz HERNXWGMGRARHU-JKSUJKDBSA-N 1 0 515.540 -0.711 50 0 KBAARO COC(=O)CN(CC(=O)OC)CC1=C(CN(CC(=O)OC)CC(=O)OC)[N+](=O)[C@@H]2CCCC[C@H]2N1O ZINC000136091512 571449214 /nfs/dbraw/zinc/44/92/14/571449214.db2.gz HERNXWGMGRARHU-HZPDHXFCSA-N 1 0 515.540 -0.711 50 0 KBAARO CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O ZINC000150352599 571462482 /nfs/dbraw/zinc/46/24/82/571462482.db2.gz NINOPZAAGJJNAR-YDPTYEFTSA-N 1 0 784.923 -0.135 50 0 KBAARO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000150352986 571462592 /nfs/dbraw/zinc/46/25/92/571462592.db2.gz UHIKHSATVJGWOI-YCVJPRETSA-N 1 0 682.878 -0.064 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000252441406 572261007 /nfs/dbraw/zinc/26/10/07/572261007.db2.gz UEFISKAJSNBSAF-DZMHGRKDSA-N 1 0 780.924 -0.536 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000252441407 572261060 /nfs/dbraw/zinc/26/10/60/572261060.db2.gz UEFISKAJSNBSAF-FYYOWOBESA-N 1 0 780.924 -0.536 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000252441408 572261063 /nfs/dbraw/zinc/26/10/63/572261063.db2.gz UEFISKAJSNBSAF-LKPGWUNWSA-N 1 0 780.924 -0.536 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000252441409 572261043 /nfs/dbraw/zinc/26/10/43/572261043.db2.gz UEFISKAJSNBSAF-YBHDINQGSA-N 1 0 780.924 -0.536 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487110 572290173 /nfs/dbraw/zinc/29/01/73/572290173.db2.gz FHQVVERQHHSXDH-BLQUQLGXSA-N 1 0 739.875 -0.638 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487111 572290212 /nfs/dbraw/zinc/29/02/12/572290212.db2.gz FHQVVERQHHSXDH-HWFZUMLSSA-N 1 0 739.875 -0.638 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CC[C@@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487112 572290221 /nfs/dbraw/zinc/29/02/21/572290221.db2.gz FHQVVERQHHSXDH-JVMBFVLESA-N 1 0 739.875 -0.638 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CC[C@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487113 572290240 /nfs/dbraw/zinc/29/02/40/572290240.db2.gz FHQVVERQHHSXDH-XRZUTJRWSA-N 1 0 739.875 -0.638 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000257355070 572321834 /nfs/dbraw/zinc/32/18/34/572321834.db2.gz KWLNZVXBGCEDOO-LVIOGHJBSA-N 1 0 783.928 -0.294 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000257355071 572321836 /nfs/dbraw/zinc/32/18/36/572321836.db2.gz KWLNZVXBGCEDOO-OFEGBEERSA-N 1 0 783.928 -0.294 50 0 KBAARO C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Cl)c(N3CC(O)C3)c(F)cc2c1=O ZINC000263623670 572132589 /nfs/dbraw/zinc/13/25/89/572132589.db2.gz JOFDYYVAKPLBJM-LGFFLQIISA-N 1 0 617.965 -0.961 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000504389113 1066212596 /nfs/dbraw/zinc/21/25/96/1066212596.db2.gz VTWYEHITKKUTPR-NQYYFHDYSA-N 1 0 505.620 -0.575 50 0 KBAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000504389114 1066212629 /nfs/dbraw/zinc/21/26/29/1066212629.db2.gz VTWYEHITKKUTPR-YSHGAJCASA-N 1 0 505.620 -0.575 50 0 KBAARO Cc1ccc2cc1OCCCn1cc(nn1)CCN(C(=O)[C@@H]1CCC[NH2+]1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O ZINC000952855811 1066214327 /nfs/dbraw/zinc/21/43/27/1066214327.db2.gz CYQCGDVOKRJNSO-JZWVFAODSA-N 1 0 527.626 -0.212 50 0 KBAARO COC(=O)[C@@H]1CSc2[nH]c3ccccc3c2C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 ZINC000952855854 1066214963 /nfs/dbraw/zinc/21/49/63/1066214963.db2.gz HZJRFTXYOGRYJV-IRCWVIJISA-N 1 0 604.730 -0.298 50 0 KBAARO CC(C)[C@H]1NC(=O)CN(C(=O)C2CC[NH+](C)CC2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952855858 1066214866 /nfs/dbraw/zinc/21/48/66/1066214866.db2.gz IIGXKNUCJOBHBP-CLLDRWBHSA-N 1 0 572.707 -0.980 50 0 KBAARO CC(C)C[C@@H]1NC(=O)CN(C(=O)[C@@H]([NH3+])Cc2cnc[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952855880 1066214880 /nfs/dbraw/zinc/21/48/80/1066214880.db2.gz LCBKHMQITSSAMK-HCUBDLJJSA-N 1 0 582.706 -0.657 50 0 KBAARO O=C(C1CC[NH2+]CC1)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856156 1066214860 /nfs/dbraw/zinc/21/48/60/1066214860.db2.gz OBNDZYIYCVHGED-XIIJWGSISA-N 1 0 657.772 -0.158 50 0 KBAARO CC(C)[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856289 1066215501 /nfs/dbraw/zinc/21/55/01/1066215501.db2.gz DIILUJNMLZPOFR-IDCKAAOPSA-N 1 0 612.772 -0.057 50 0 KBAARO C[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856294 1066215551 /nfs/dbraw/zinc/21/55/51/1066215551.db2.gz WYCMCWGKDFBUNO-PDRYSNMOSA-N 1 0 617.707 -0.810 50 0 KBAARO C[C@H]([NH3+])C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856296 1066215337 /nfs/dbraw/zinc/21/53/37/1066215337.db2.gz WYCMCWGKDFBUNO-ZJFGAQDMSA-N 1 0 617.707 -0.810 50 0 KBAARO Cc1ccc2cc1OCCCn1cc(nn1)CCN(C(=O)[C@H]1CCC[NH2+]1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O ZINC000952856709 1066216055 /nfs/dbraw/zinc/21/60/55/1066216055.db2.gz CYQCGDVOKRJNSO-AAIMPIBUSA-N 1 0 527.626 -0.212 50 0 KBAARO CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)[NH+]=C(N1CCN(CCO)CC1)N2 ZINC000952856949 1066216711 /nfs/dbraw/zinc/21/67/11/1066216711.db2.gz JWUQARRCLNJZRG-GRYUFTJMSA-N 1 0 566.707 -0.385 50 0 KBAARO CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857680 1066217771 /nfs/dbraw/zinc/21/77/71/1066217771.db2.gz LDPSOWCJSRXRHN-XLRDZAMTSA-N 1 0 681.835 -0.846 50 0 KBAARO COCC[NH+]1CCC(C(=O)N2C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C2)CC1 ZINC000952857692 1066217923 /nfs/dbraw/zinc/21/79/23/1066217923.db2.gz RHZBVEGQWAHOMO-NZQKXSOJSA-N 1 0 554.652 -0.562 50 0 KBAARO CC(C)C[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCC[NH2+]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952857824 1066217724 /nfs/dbraw/zinc/21/77/24/1066217724.db2.gz VTIZTGDBGUHRDL-UDIDDNNKSA-N 1 0 542.681 -0.198 50 0 KBAARO CC(C)[C@H]1NC(=O)CN(C(=O)CCC2CC[NH+](C)CC2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857893 1066218617 /nfs/dbraw/zinc/21/86/17/1066218617.db2.gz XBMVCUUMJWZTHH-YJNPJNMISA-N 1 0 600.761 -0.199 50 0 KBAARO COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)C[NH3+])CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952858180 1066218555 /nfs/dbraw/zinc/21/85/55/1066218555.db2.gz WSCRBSSIHXBLPL-LXHIVTORSA-N 1 0 630.747 -0.037 50 0 KBAARO C[NH+]1CCC(C(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)CC1 ZINC000952858584 1066218710 /nfs/dbraw/zinc/21/87/10/1066218710.db2.gz DYMBGIHVXRTRHL-BJKOFHAPSA-N 1 0 550.664 -0.203 50 0 KBAARO C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H]([NH3+])CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952861626 1066219103 /nfs/dbraw/zinc/21/91/03/1066219103.db2.gz CSQCEDYPERZALH-IAZZFIGOSA-N 1 0 647.733 -0.755 50 0 KBAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)C[NH3+])CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862067 1066219862 /nfs/dbraw/zinc/21/98/62/1066219862.db2.gz JEVLNMDUDZRKIA-LXHIVTORSA-N 1 0 590.722 -0.792 50 0 KBAARO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)[C@H](C)[NH3+])CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862087 1066219715 /nfs/dbraw/zinc/21/97/15/1066219715.db2.gz KKMNKCNHHQBSNT-XJYXKXMRSA-N 1 0 604.749 -0.404 50 0 KBAARO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH2+]CC2 ZINC000952862185 1066220470 /nfs/dbraw/zinc/22/04/70/1066220470.db2.gz MMAXJWKGYCEEHN-YYWHXJBOSA-N 1 0 515.611 -0.920 50 0 KBAARO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](CCN1CCOCC1)CC2 ZINC000952862694 1066221272 /nfs/dbraw/zinc/22/12/72/1066221272.db2.gz KPAOWYYPMJEYEX-YGPDHOBYSA-N 1 0 628.771 -0.875 50 0 KBAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@H]([NH3+])CO)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952862878 1066221240 /nfs/dbraw/zinc/22/12/40/1066221240.db2.gz RWUJKMREMNPHST-RPWUZVMVSA-N 1 0 579.658 -0.083 50 0 KBAARO C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CC[NH+](CCCO)CC2 ZINC000952864037 1066223888 /nfs/dbraw/zinc/22/38/88/1066223888.db2.gz XDUHERDJXANAJC-OYDLWJJNSA-N 1 0 573.691 -0.825 50 0 KBAARO CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2ccc(CC[NH3+])cc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952864195 1066224485 /nfs/dbraw/zinc/22/44/85/1066224485.db2.gz MMQANRBKUJYIQO-YQDLBPMLSA-N 1 0 620.751 -0.020 50 0 KBAARO COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H]([NH3+])CO)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865575 1066226039 /nfs/dbraw/zinc/22/60/39/1066226039.db2.gz RWUJKMREMNPHST-ZEQRLZLVSA-N 1 0 579.658 -0.083 50 0 KBAARO CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)C[NH+]3CCCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952865654 1066226243 /nfs/dbraw/zinc/22/62/43/1066226243.db2.gz USGKXUJJQUCJJU-MKZYJGPOSA-N 1 0 766.941 -0.905 50 0 KBAARO CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)C[NH+]3CCCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952865656 1066226376 /nfs/dbraw/zinc/22/63/76/1066226376.db2.gz USGKXUJJQUCJJU-ZWBLEWOLSA-N 1 0 766.941 -0.905 50 0 KBAARO CC(C)[C@H]1NC(=O)CN(C(=O)C[NH+]2CCCCCCC2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952868603 1066222364 /nfs/dbraw/zinc/22/23/64/1066222364.db2.gz CVUDOUVTSASKPX-CEWMONMZSA-N 1 0 600.761 -0.055 50 0 KBAARO O=C([C@@H]1CCC[NH2+]C1)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952869945 1066223141 /nfs/dbraw/zinc/22/31/41/1066223141.db2.gz QBTKHXXDTXDHFQ-NXYFDYHQSA-N 1 0 657.772 -0.158 50 0 KBAARO COc1cc2ccc1OCCn1cc(nn1)CC[N@H+](CCO)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952969213 1066227797 /nfs/dbraw/zinc/22/77/97/1066227797.db2.gz PWKQWAFFVCYWBN-LQCMOVKCSA-N 1 0 623.711 -0.461 50 0 KBAARO CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH2+]CC2 ZINC000952975597 1066228238 /nfs/dbraw/zinc/22/82/38/1066228238.db2.gz XYJJYWMDUYUKOB-LUZMIZLMSA-N 1 0 545.681 -0.039 50 0 KBAARO COc1cc2ccc1OCCn1cc(nn1)CC[NH2+]CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952979210 1066228255 /nfs/dbraw/zinc/22/82/55/1066228255.db2.gz XIAAAHKUPAHMCZ-RTGAMMJTSA-N 1 0 579.658 -0.166 50 0 KBAARO C[NH2+]C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Cl)c(N3CC(O)C3)c(F)cc2c1=O ZINC001529463922 1066234505 /nfs/dbraw/zinc/23/45/05/1066234505.db2.gz JOFDYYVAKPLBJM-AERDPVEMSA-N 1 0 617.965 -0.961 50 0 KBAARO