smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCc1ccccc1 ZINC000003821315 561683334 /nfs/dbraw/zinc/68/33/34/561683334.db2.gz VZLQRHVGUTYXBQ-IBGGVINMSA-N 1 0 512.651 1.855 1 30 KDEFRO [NH3+]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCC/C=N/O ZINC000003923873 560191433 /nfs/dbraw/zinc/19/14/33/560191433.db2.gz RPHCJSPQKSVBSH-WPWMEQJKSA-N 1 0 516.640 1.144 1 30 in-vitro KDEFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000003938850 561689050 /nfs/dbraw/zinc/68/90/50/561689050.db2.gz OQBXZXHSCNDZAY-CFZARQPGSA-P 1 0 572.662 1.197 1 30 investigational KDEFRO NC(=[NH2+])NCCCCNC(=O)/C(Cc1cc(Br)c(OCCC[NH3+])c(Br)c1)=N/[O-] ZINC000013379866 561711672 /nfs/dbraw/zinc/71/16/72/561711672.db2.gz YAHZGPUMPHDGAC-AFUMVMLFSA-N 1 0 522.242 1.482 1 30 KDEFRO COC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442623 561712864 /nfs/dbraw/zinc/71/28/64/561712864.db2.gz QFEROZAZBVRIDG-ACRUOGEOSA-N 1 0 501.605 1.504 1 30 KDEFRO COC(=O)[C@H](Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442625 561712852 /nfs/dbraw/zinc/71/28/52/561712852.db2.gz HIYVGMPHWVAFQZ-QFXKNDOFSA-N 1 0 527.643 1.904 1 30 KDEFRO COC(=O)[C@H](Cc1cccc(OC(=O)c2ccccc2)c1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442631 561712858 /nfs/dbraw/zinc/71/28/58/561712858.db2.gz CHRLAEAZKRBVQW-ACRUOGEOSA-N 1 0 501.605 1.504 1 30 KDEFRO COC(=O)[C@H](Cc1cccc(OC(=O)/C=C/c2ccccc2)c1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C ZINC000013442634 561712876 /nfs/dbraw/zinc/71/28/76/561712876.db2.gz AQEWKOMSPCMCFV-SXMBMQANSA-N 1 0 527.643 1.904 1 30 KDEFRO COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC[NH3+])C(=O)NO)S3(=O)=O)cc(OC)c1 ZINC000013518171 561716891 /nfs/dbraw/zinc/71/68/91/561716891.db2.gz TXFHRXOVMCSUEC-OAQYLSRUSA-N 1 0 508.597 1.702 1 30 KDEFRO COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@H](NC(N)=[NH2+])C1CCCCC1 ZINC000013579762 561719942 /nfs/dbraw/zinc/71/99/42/561719942.db2.gz GPTIUQHAKSANDO-AZGAKELHSA-N 1 0 517.630 1.625 1 30 KDEFRO Nc1[nH]c(CCNC(=O)C(Cc2cc(Br)c(OCCC[NH3+])c(Br)c2)=N[O-])c[nH+]1 ZINC000013684081 561724644 /nfs/dbraw/zinc/72/46/44/561724644.db2.gz VZDKEGKTDBWXJY-QFEZKATASA-N 1 0 518.210 1.976 1 30 KDEFRO CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccc(F)cc1 ZINC000013765391 561728258 /nfs/dbraw/zinc/72/82/58/561728258.db2.gz UNTYULOIKNKYHN-GBESFXJTSA-N 1 0 506.579 1.120 1 30 KDEFRO CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccc(F)cc1 ZINC000013765406 561728413 /nfs/dbraw/zinc/72/84/13/561728413.db2.gz UNTYULOIKNKYHN-FHWLQOOXSA-N 1 0 506.579 1.120 1 30 KDEFRO C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCCO)CC2)C1 ZINC000013801881 561730704 /nfs/dbraw/zinc/73/07/04/561730704.db2.gz RHAQHPCSVAVFKE-PXNSSMCTSA-N 1 0 508.689 1.002 1 30 KDEFRO C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC(CCCO)CC2)C1 ZINC000013801883 561730689 /nfs/dbraw/zinc/73/06/89/561730689.db2.gz RHAQHPCSVAVFKE-XLIONFOSSA-N 1 0 508.689 1.002 1 30 KDEFRO CC(=O)OCCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1 ZINC000013801889 561730727 /nfs/dbraw/zinc/73/07/27/561730727.db2.gz OMQGOKVJRHUPHP-UWJYYQICSA-N 1 0 536.699 1.183 1 30 KDEFRO CC(=O)OCCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)CC1 ZINC000013801891 561730632 /nfs/dbraw/zinc/73/06/32/561730632.db2.gz OMQGOKVJRHUPHP-UTKZUKDTSA-N 1 0 536.699 1.183 1 30 KDEFRO Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O ZINC000013804364 561731194 /nfs/dbraw/zinc/73/11/94/561731194.db2.gz MPSSDYUUYWPGCV-UHFFFAOYSA-O 1 0 510.017 1.845 1 30 KDEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000013804397 561731180 /nfs/dbraw/zinc/73/11/80/561731180.db2.gz BAOYJOYLDRTITD-UHFFFAOYSA-O 1 0 503.630 1.410 1 30 KDEFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954427 561746949 /nfs/dbraw/zinc/74/69/49/561746949.db2.gz ROBNYGIENQUWRE-ZRBLBEILSA-N 1 0 577.711 1.756 1 30 KDEFRO CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954432 561746992 /nfs/dbraw/zinc/74/69/92/561746992.db2.gz ROBNYGIENQUWRE-ZLNRFVROSA-N 1 0 577.711 1.756 1 30 KDEFRO CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954437 561746972 /nfs/dbraw/zinc/74/69/72/561746972.db2.gz DJAZNSXADONXRQ-ZRBLBEILSA-N 1 0 627.793 1.559 1 30 KDEFRO CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954441 561746998 /nfs/dbraw/zinc/74/69/98/561746998.db2.gz DJAZNSXADONXRQ-ZLNRFVROSA-N 1 0 627.793 1.559 1 30 KDEFRO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(=O)[O-])cc2s1 ZINC000014954746 561747258 /nfs/dbraw/zinc/74/72/58/561747258.db2.gz XNPQCHOSZVJBHP-BDTNDASRSA-N 1 0 593.710 1.537 1 30 in-vitro KDEFRO C[C@@H]1C(=O)O[C@@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039986 717112225 /nfs/dbraw/zinc/11/22/25/717112225.db2.gz YUJALJDZNAUDKX-IHPKIPKJSA-N 1 0 523.400 1.768 1 30 KDEFRO C[C@H]1C(=O)O[C@@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039988 717112366 /nfs/dbraw/zinc/11/23/66/717112366.db2.gz YUJALJDZNAUDKX-WNSZAIOSSA-N 1 0 523.400 1.768 1 30 KDEFRO C[C@@H]1C(=O)O[C@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039990 717112513 /nfs/dbraw/zinc/11/25/13/717112513.db2.gz YUJALJDZNAUDKX-LZJCZARVSA-N 1 0 523.400 1.768 1 30 KDEFRO C[C@H]1C(=O)O[C@H]2CC[N+]3(CC(=O)c4ccc(Br)cc4)CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@@H]23 ZINC000017039992 717112166 /nfs/dbraw/zinc/11/21/66/717112166.db2.gz YUJALJDZNAUDKX-WQNZHAFMSA-N 1 0 523.400 1.768 1 30 KDEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)(C)C ZINC000022938249 561760931 /nfs/dbraw/zinc/76/09/31/561760931.db2.gz VSJRZQRFGNBQRA-IVAOSVALSA-N 1 0 524.753 1.612 1 30 KDEFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCNC(N)=[NH2+] ZINC000026184450 561772305 /nfs/dbraw/zinc/77/23/05/561772305.db2.gz NTAGNPBZBDFHTN-GSDHBNRESA-N 1 0 580.730 1.589 1 30 KDEFRO COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(OC)c(OC)c2)CN1C/C=C/[C@@H]([NH3+])CS ZINC000026187998 561772975 /nfs/dbraw/zinc/77/29/75/561772975.db2.gz QGKGYSHYBCQWQO-ZSKASFOJSA-N 1 0 527.709 1.750 1 30 KDEFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+] ZINC000026190175 561773400 /nfs/dbraw/zinc/77/34/00/561773400.db2.gz GBZXERGKRNVRLO-SDHOMARFSA-N 1 0 566.703 1.199 1 30 KDEFRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(N)=[NH2+] ZINC000026248603 561773684 /nfs/dbraw/zinc/77/36/84/561773684.db2.gz XTWIRQYSJDGQJL-QKDODKLFSA-N 1 0 594.757 1.979 1 30 KDEFRO CCOC(=O)C1CCC([NH2+]CC(=O)NCC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000026254832 561774679 /nfs/dbraw/zinc/77/46/79/561774679.db2.gz DAMJVARUTCXXBG-XUNZJTMSSA-N 1 0 648.735 1.707 1 30 KDEFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=[NH2+])C(=O)N[C@H](CO)Cc1ccccc1 ZINC000026263799 561775885 /nfs/dbraw/zinc/77/58/85/561775885.db2.gz FTCMAZUICNHSBK-SDHOMARFSA-N 1 0 538.693 1.018 1 30 KDEFRO Cc1ccccc1N1CCN(C(=O)[C@@H](CC2CCCCC2)N2C(=O)N[C@H](CCCNC(N)=[NH2+])C2=O)CC1 ZINC000026282173 561779121 /nfs/dbraw/zinc/77/91/21/561779121.db2.gz NAVRILVWKHYMJC-FYYLOGMGSA-N 1 0 511.671 1.957 1 30 KDEFRO CSCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O ZINC000026282500 561779220 /nfs/dbraw/zinc/77/92/20/561779220.db2.gz POLGJSDALVZOTP-WOJBJXKFSA-N 1 0 500.669 1.589 1 30 KDEFRO CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000026386849 561784677 /nfs/dbraw/zinc/78/46/77/561784677.db2.gz DWWIRHAMULCRPA-FTJBHMTQSA-N 1 0 649.859 1.317 1 30 KDEFRO COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@@H]([NH3+])CS)C(C)(C)C ZINC000026388435 561785068 /nfs/dbraw/zinc/78/50/68/561785068.db2.gz VSJRZQRFGNBQRA-MXEMCNAFSA-N 1 0 524.753 1.612 1 30 KDEFRO CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCCc1ccccc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000026389536 561785490 /nfs/dbraw/zinc/78/54/90/561785490.db2.gz LRXQXKLOGRGIPF-WDYNHAJCSA-N 1 0 683.876 1.370 1 30 KDEFRO CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)Cc1ccccc1 ZINC000026389540 561785414 /nfs/dbraw/zinc/78/54/14/561785414.db2.gz AGWHMMSWHSTQTA-IZLXSDGUSA-N 1 0 669.849 1.327 1 30 KDEFRO N#CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000026399946 561788010 /nfs/dbraw/zinc/78/80/10/561788010.db2.gz HNPNRIJYHXVTGR-KMDXXIMOSA-N 1 0 638.776 1.203 1 30 KDEFRO CCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026577438 561801495 /nfs/dbraw/zinc/80/14/95/561801495.db2.gz LHIFTZXHBCCRJG-QPXUXIHVSA-N 1 0 547.697 1.694 1 30 KDEFRO CNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1 ZINC000026637913 561806109 /nfs/dbraw/zinc/80/61/09/561806109.db2.gz UIWYYPXGZWDXEH-AFXVXQJMSA-N 1 0 533.670 1.030 1 30 KDEFRO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCC[NH+](C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000026656413 561809327 /nfs/dbraw/zinc/80/93/27/561809327.db2.gz AWEQLLOTRXAUBW-UAHSCVOVSA-N 1 0 524.655 1.815 1 30 KDEFRO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026670940 561812383 /nfs/dbraw/zinc/81/23/83/561812383.db2.gz YSBBQLMGIDMSEJ-PSWJWLENSA-N 1 0 734.862 1.175 1 30 KDEFRO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026670944 561812440 /nfs/dbraw/zinc/81/24/40/561812440.db2.gz YSBBQLMGIDMSEJ-HVRNLMOBSA-N 1 0 734.862 1.175 1 30 KDEFRO CC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1 ZINC000026671720 561812622 /nfs/dbraw/zinc/81/26/22/561812622.db2.gz OQLULEULDRFDPX-LIYINGGXSA-N 1 0 721.863 1.010 1 30 KDEFRO CC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1 ZINC000026671724 561812662 /nfs/dbraw/zinc/81/26/62/561812662.db2.gz OQLULEULDRFDPX-SSSHFNSPSA-N 1 0 721.863 1.010 1 30 KDEFRO 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/nfs/dbraw/zinc/89/08/78/561890878.db2.gz INSOSFZKZDIOEW-QFIPXVFZSA-N 1 0 526.663 1.931 1 30 KDEFRO CCc1cc2cc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(CC)CC3)ccc2oc1=O ZINC000027900670 561890884 /nfs/dbraw/zinc/89/08/84/561890884.db2.gz PSGKKMWUSIYUSK-HXUWFJFHSA-N 1 0 505.641 1.705 1 30 KDEFRO CCc1cc2cc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(CC)CC3)ccc2oc1=O ZINC000027900674 561890844 /nfs/dbraw/zinc/89/08/44/561890844.db2.gz PSGKKMWUSIYUSK-FQEVSTJZSA-N 1 0 505.641 1.705 1 30 KDEFRO CC[C@@H](COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-] ZINC000027901744 561891035 /nfs/dbraw/zinc/89/10/35/561891035.db2.gz QXUKSRAROPVYLK-MAUKXSAKSA-N 1 0 508.601 1.205 1 30 KDEFRO CC[C@H](COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-] ZINC000027901758 561891086 /nfs/dbraw/zinc/89/10/86/561891086.db2.gz QXUKSRAROPVYLK-CRAIPNDOSA-N 1 0 508.601 1.205 1 30 KDEFRO CC[C@@H](COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-] ZINC000027901764 561891065 /nfs/dbraw/zinc/89/10/65/561891065.db2.gz QXUKSRAROPVYLK-YJBOKZPZSA-N 1 0 508.601 1.205 1 30 KDEFRO CC[C@H](COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-] ZINC000027901766 561891054 /nfs/dbraw/zinc/89/10/54/561891054.db2.gz QXUKSRAROPVYLK-QAPCUYQASA-N 1 0 508.601 1.205 1 30 KDEFRO COc1ccc2cc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)cc(OC)c2c1 ZINC000027903044 561891211 /nfs/dbraw/zinc/89/12/11/561891211.db2.gz MAJHLUHRVNPTTH-NRFANRHFSA-N 1 0 505.641 1.816 1 30 KDEFRO COc1ccc2cc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)cc(OC)c2c1 ZINC000027903051 561891237 /nfs/dbraw/zinc/89/12/37/561891237.db2.gz MAJHLUHRVNPTTH-OAQYLSRUSA-N 1 0 505.641 1.816 1 30 KDEFRO CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000027978945 561891426 /nfs/dbraw/zinc/89/14/26/561891426.db2.gz VEVCSDKGTTXHND-HSZRJFAPSA-N 1 0 539.658 1.811 1 30 KDEFRO CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000027978951 561891433 /nfs/dbraw/zinc/89/14/33/561891433.db2.gz VEVCSDKGTTXHND-QHCPKHFHSA-N 1 0 539.658 1.811 1 30 KDEFRO Cc1csc(C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)n1 ZINC000027979705 561891621 /nfs/dbraw/zinc/89/16/21/561891621.db2.gz ALLMDIRYOKTDHH-HBMCJLEFSA-N 1 0 553.689 1.007 1 30 KDEFRO Cc1csc(C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)n1 ZINC000027979711 561891584 /nfs/dbraw/zinc/89/15/84/561891584.db2.gz ALLMDIRYOKTDHH-ACRUOGEOSA-N 1 0 553.689 1.007 1 30 KDEFRO CSCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)c1ccccc1 ZINC000027998641 561894229 /nfs/dbraw/zinc/89/42/29/561894229.db2.gz ZTRBNVYBMBORMW-WJPJZKLUSA-N 1 0 732.908 1.040 1 30 KDEFRO CSCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)c1ccccc1 ZINC000027998647 561894300 /nfs/dbraw/zinc/89/43/00/561894300.db2.gz ZTRBNVYBMBORMW-WKWXCOHKSA-N 1 0 732.908 1.040 1 30 KDEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000028006701 561895667 /nfs/dbraw/zinc/89/56/67/561895667.db2.gz NQIPVCFXXDHZQK-SDHOMARFSA-N 1 0 552.676 1.792 1 30 KDEFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+] ZINC000028016920 561897557 /nfs/dbraw/zinc/89/75/57/561897557.db2.gz XTOIBJMAXXQIGO-FKBYEOEOSA-N 1 0 518.659 1.596 1 30 KDEFRO CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000028105594 561902172 /nfs/dbraw/zinc/90/21/72/561902172.db2.gz CCFWFKFJWPUGDA-XPWALMASSA-N 1 0 552.635 1.710 1 30 KDEFRO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(=O)[O-])cc2s1 ZINC000028116278 561903811 /nfs/dbraw/zinc/90/38/11/561903811.db2.gz XNPQCHOSZVJBHP-VSKRKVRLSA-N 1 0 593.710 1.537 1 30 KDEFRO CN(CC(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)NCCN1CCOCC1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000028251153 561910969 /nfs/dbraw/zinc/91/09/69/561910969.db2.gz DICGJIGWKLVUGL-DEOSSOPVSA-N 1 0 594.738 1.413 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH+](C)C)cc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028350333 561915379 /nfs/dbraw/zinc/91/53/79/561915379.db2.gz XMKAMECIIHUBSZ-XMMPIXPASA-N 1 0 514.604 1.582 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH+](C)C)cc3N(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028350341 561915334 /nfs/dbraw/zinc/91/53/34/561915334.db2.gz XMKAMECIIHUBSZ-DEOSSOPVSA-N 1 0 514.604 1.582 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CC[NH+](C)CC4)ccc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028377175 561919465 /nfs/dbraw/zinc/91/94/65/561919465.db2.gz BWBHMVGDPUEYMT-AREMUKBSSA-N 1 0 555.657 1.272 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CC[NH+](C)CC4)ccc3N(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028377186 561919456 /nfs/dbraw/zinc/91/94/56/561919456.db2.gz BWBHMVGDPUEYMT-SANMLTNESA-N 1 0 555.657 1.272 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH2+]C)cc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028381092 561920139 /nfs/dbraw/zinc/92/01/39/561920139.db2.gz ISBRGXFRKARDDV-HSZRJFAPSA-N 1 0 500.577 1.240 1 30 KDEFRO CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH2+]C)cc3N(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028381099 561920104 /nfs/dbraw/zinc/92/01/04/561920104.db2.gz ISBRGXFRKARDDV-QHCPKHFHSA-N 1 0 500.577 1.240 1 30 KDEFRO CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028384199 561920628 /nfs/dbraw/zinc/92/06/28/561920628.db2.gz ZUZLOUZTYSWKTM-YDPTYEFTSA-N 1 0 730.270 1.347 1 30 KDEFRO CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N+](C)(C)C ZINC000028476141 561928106 /nfs/dbraw/zinc/92/81/06/561928106.db2.gz QSWLSMPKQMPNKQ-UHFFFAOYSA-O 1 0 603.782 1.670 1 30 KDEFRO C[NH+]1CCN(CCNC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1 ZINC000028523623 561930245 /nfs/dbraw/zinc/93/02/45/561930245.db2.gz YEBUIVWYFDFDGC-UHFFFAOYSA-N 1 0 512.683 1.080 1 30 KDEFRO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O ZINC000028571132 561939277 /nfs/dbraw/zinc/93/92/77/561939277.db2.gz QVTMGASDQFBYLJ-AYXCPNKJSA-N 1 0 736.874 1.332 1 30 in-vivo KDEFRO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000028572565 561940160 /nfs/dbraw/zinc/94/01/60/561940160.db2.gz MCHDZFRIUNRJGL-GZXHTMMISA-N 1 0 690.849 1.594 1 30 in-vivo KDEFRO CC(C)CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+] ZINC000028638707 561942292 /nfs/dbraw/zinc/94/22/92/561942292.db2.gz PEWTWABSZJRYMI-UHFFFAOYSA-N 1 0 602.774 1.948 1 30 KDEFRO Cn1cnc(S(=O)(=O)N(CC2CC[NH2+]CC2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815240 561962193 /nfs/dbraw/zinc/96/21/93/561962193.db2.gz IELPNZUVFRLQRQ-QFIPXVFZSA-N 1 0 508.652 1.647 1 30 KDEFRO Cn1cnc(S(=O)(=O)N(CC2CC[NH2+]CC2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815242 561962243 /nfs/dbraw/zinc/96/22/43/561962243.db2.gz IELPNZUVFRLQRQ-JOCHJYFZSA-N 1 0 508.652 1.647 1 30 KDEFRO CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(N)=O)C2)c(C=Cc2nn[nH]n2)c3=O)n1 ZINC000028874161 561975031 /nfs/dbraw/zinc/97/50/31/561975031.db2.gz DJAPTFLSHOWNFF-HXUWFJFHSA-O 1 0 693.815 1.641 1 30 KDEFRO C[N@@H+]1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@H]3C=CC(=O)CC3)CC2)C1 ZINC000028949918 561981008 /nfs/dbraw/zinc/98/10/08/561981008.db2.gz URVQRPXPRUWXPI-UCGXPXSYSA-N 1 0 569.722 1.815 1 30 KDEFRO C[N@@H+]1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@@H]3C=CC(=O)CC3)CC2)C1 ZINC000028949920 561981089 /nfs/dbraw/zinc/98/10/89/561981089.db2.gz URVQRPXPRUWXPI-ZSQFBXSQSA-N 1 0 569.722 1.815 1 30 KDEFRO Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CC[NH2+]C3)CC2)CC1 ZINC000029040095 561990422 /nfs/dbraw/zinc/99/04/22/561990422.db2.gz PWJXCFJUGNPSAZ-HXUWFJFHSA-N 1 0 508.641 1.590 1 30 KDEFRO Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CC[NH2+]C3)CC2)CC1 ZINC000029040098 561990395 /nfs/dbraw/zinc/99/03/95/561990395.db2.gz PWJXCFJUGNPSAZ-FQEVSTJZSA-N 1 0 508.641 1.590 1 30 KDEFRO Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCC[NH2+]3)CC2)CC1 ZINC000029040120 561990531 /nfs/dbraw/zinc/99/05/31/561990531.db2.gz IKHATIJQVUIUCY-NRFANRHFSA-N 1 0 522.668 1.980 1 30 KDEFRO Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCC[NH2+]3)CC2)CC1 ZINC000029040122 561990496 /nfs/dbraw/zinc/99/04/96/561990496.db2.gz IKHATIJQVUIUCY-OAQYLSRUSA-N 1 0 522.668 1.980 1 30 KDEFRO Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCC[NH2+]3)CC2)CC1 ZINC000029040125 561990469 /nfs/dbraw/zinc/99/04/69/561990469.db2.gz RMPKUSBLGZHQII-QFIPXVFZSA-N 1 0 547.678 1.852 1 30 KDEFRO Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCC[NH2+]3)CC2)CC1 ZINC000029040131 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