smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C(N)=O)N(Cc1ccccc1)C(=O)CN(CCc1ccccc1)C(=O)CNCCCNC(N)=[NH2+] ZINC000013489136 561715579 /nfs/dbraw/zinc/71/55/79/561715579.db2.gz IUUYZOWKAYXWCN-UHFFFAOYSA-N 1 1 509.655 0.604 1 30 KCEFMO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000014954653 561747138 /nfs/dbraw/zinc/74/71/38/561747138.db2.gz DSBAJYNIVIRLCB-ZLNRFVROSA-N 1 1 560.659 0.878 1 30 KCEFMO CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H]([NH3+])CS ZINC000022450214 561759197 /nfs/dbraw/zinc/75/91/97/561759197.db2.gz SIEXHGZWGJLLAC-OSTWSGHESA-N 1 1 517.714 0.880 1 30 in-vivo KCEFMO CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC)NC[C@@H]([NH3+])CS ZINC000022450218 561759273 /nfs/dbraw/zinc/75/92/73/561759273.db2.gz XDPAYLCHZOZGMW-NDYOWHOSSA-N 1 1 531.741 0.968 1 30 KCEFMO CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H]([NH3+])CS ZINC000022939379 561760887 /nfs/dbraw/zinc/76/08/87/561760887.db2.gz SIEXHGZWGJLLAC-RQXATKFSSA-N 1 1 517.714 0.880 1 30 KCEFMO COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CC[NH+](C)CC3)C[C@@H]2C(=O)NO)cc1 ZINC000022940033 561760862 /nfs/dbraw/zinc/76/08/62/561760862.db2.gz QRDJMZMVDBUNNQ-JOCHJYFZSA-N 1 1 517.608 0.354 1 30 KCEFMO COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CN3CC[NH+](C)CC3)C[C@H]2C(=O)NO)cc1 ZINC000022940036 561760821 /nfs/dbraw/zinc/76/08/21/561760821.db2.gz QRDJMZMVDBUNNQ-QFIPXVFZSA-N 1 1 517.608 0.354 1 30 KCEFMO CCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026187593 561772870 /nfs/dbraw/zinc/77/28/70/561772870.db2.gz MKCIUGOFZQISAQ-ZJZGAYNASA-N 1 1 590.770 0.657 1 30 KCEFMO CCCCC(=O)N[C@@H](Cc1cnc[nH]1)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 ZINC000026577434 561801561 /nfs/dbraw/zinc/80/15/61/561801561.db2.gz FZMMHTRNAWCOMM-ORYMTKCHSA-N 1 1 727.871 0.587 1 30 KCEFMO CC(C)(C)C(=O)N[C@@H](Cc1cnc[nH]1)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 ZINC000026577715 561802154 /nfs/dbraw/zinc/80/21/54/561802154.db2.gz XCXOPMSFLOPCFL-KRCBVYEFSA-N 1 1 727.871 0.443 1 30 KCEFMO CC(C)C(=O)N[C@@H](Cc1cnc[nH]1)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 ZINC000026579286 561804462 /nfs/dbraw/zinc/80/44/62/561804462.db2.gz LWRUHFMBKCOVAZ-KRCBVYEFSA-N 1 1 713.844 0.053 1 30 KCEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)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 ZINC000026579287 561804469 /nfs/dbraw/zinc/80/44/69/561804469.db2.gz NAEZHDBXDQXCIQ-KRCBVYEFSA-N 1 1 713.844 0.197 1 30 KCEFMO CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CC[NH+](C)CC2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO ZINC000026579939 561805343 /nfs/dbraw/zinc/80/53/43/561805343.db2.gz BXSRLPPMIBAUNG-HBMCJLEFSA-N 1 1 554.689 0.178 1 30 KCEFMO CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC)NC[C@@H]([NH3+])CS ZINC000026749962 561819487 /nfs/dbraw/zinc/81/94/87/561819487.db2.gz XDPAYLCHZOZGMW-VOFPXKNKSA-N 1 1 531.741 0.968 1 30 KCEFMO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000026822824 561821454 /nfs/dbraw/zinc/82/14/54/561821454.db2.gz CYOWWXVXUCBAPM-PNJWGLBASA-N 1 1 560.659 0.038 1 30 KCEFMO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000026822831 561821489 /nfs/dbraw/zinc/82/14/89/561821489.db2.gz CYOWWXVXUCBAPM-SNJCGAMXSA-N 1 1 560.659 0.038 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026830890 561822898 /nfs/dbraw/zinc/82/28/98/561822898.db2.gz ZJZJSTFJNWUUAH-YRCZKMHPSA-N 1 1 735.850 0.570 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834920 561823972 /nfs/dbraw/zinc/82/39/72/561823972.db2.gz OHBCPCNJWIQQPW-SSNHPIBPSA-N 1 1 735.850 0.570 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834924 561824005 /nfs/dbraw/zinc/82/40/05/561824005.db2.gz OHBCPCNJWIQQPW-YRCZKMHPSA-N 1 1 735.850 0.570 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026839011 561825250 /nfs/dbraw/zinc/82/52/50/561825250.db2.gz ZJZJSTFJNWUUAH-SSNHPIBPSA-N 1 1 735.850 0.570 1 30 KCEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC(=O)N21)C(=O)c1nccs1 ZINC000026953806 561829040 /nfs/dbraw/zinc/82/90/40/561829040.db2.gz CKOOAUGBMGMXTB-UDDWMFPDSA-N 1 1 593.714 0.117 1 30 KCEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC(=O)N21)C(=O)c1nccs1 ZINC000026953821 561829018 /nfs/dbraw/zinc/82/90/18/561829018.db2.gz CKOOAUGBMGMXTB-BZNRXQDOSA-N 1 1 593.714 0.117 1 30 KCEFMO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027410307 561856319 /nfs/dbraw/zinc/85/63/19/561856319.db2.gz VXNFSVKWGOKGTH-IIZANFQQSA-N 1 1 709.893 0.075 1 30 KCEFMO CC(=O)N(CCc1cnc[nH]1)CC(=O)N(CC(=O)N(CCCNC(N)=[NH2+])CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1 ZINC000027521450 561864040 /nfs/dbraw/zinc/86/40/40/561864040.db2.gz LKZLTUVQBBWFAN-UHFFFAOYSA-N 1 1 713.844 0.360 1 30 KCEFMO C[C@@H](C(=O)[O-])N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cccc(O)c1)[NH+](C)C ZINC000027561275 561870752 /nfs/dbraw/zinc/87/07/52/561870752.db2.gz UVCOBGJAENAZDA-KMAVCZJNSA-N 1 1 597.717 0.062 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027638224 561874831 /nfs/dbraw/zinc/87/48/31/561874831.db2.gz NHKOQCMKWPGYPI-QUUJSONZSA-N 1 1 722.851 0.525 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027639965 561875190 /nfs/dbraw/zinc/87/51/90/561875190.db2.gz NHKOQCMKWPGYPI-DKWHRJCPSA-N 1 1 722.851 0.525 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027642244 561875462 /nfs/dbraw/zinc/87/54/62/561875462.db2.gz GWBNFTMMLYSBAT-JVVMDBNWSA-N 1 1 696.813 0.089 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O ZINC000027644313 561875676 /nfs/dbraw/zinc/87/56/76/561875676.db2.gz GDPLVOFFSHSVQV-PUHABZHSSA-N 1 1 702.842 0.150 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000027647665 561876128 /nfs/dbraw/zinc/87/61/28/561876128.db2.gz RERCBFQKZPDEAT-YRCZKMHPSA-N 1 1 722.851 0.603 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027649841 561876429 /nfs/dbraw/zinc/87/64/29/561876429.db2.gz GWBNFTMMLYSBAT-ORYMTKCHSA-N 1 1 696.813 0.089 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(N)=O ZINC000027649846 561876389 /nfs/dbraw/zinc/87/63/89/561876389.db2.gz ZOSNQMLKRGKNRN-ORYMTKCHSA-N 1 1 696.813 0.089 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000027652077 561876721 /nfs/dbraw/zinc/87/67/21/561876721.db2.gz ZOSNQMLKRGKNRN-JVVMDBNWSA-N 1 1 696.813 0.089 1 30 KCEFMO [NH3+][C@@H](CS)C(=O)S[C@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000028099568 561901388 /nfs/dbraw/zinc/90/13/88/561901388.db2.gz WJLCKNZHDFDPMU-RYUDHWBXSA-N 1 1 551.384 0.166 1 30 KCEFMO [NH3+][C@@H](CS)C(=O)S[C@@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000028099579 561901416 /nfs/dbraw/zinc/90/14/16/561901416.db2.gz DTWJXEDGRFCWAL-JKSUJKDBSA-N 1 1 606.508 0.952 1 30 KCEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028477770 561928689 /nfs/dbraw/zinc/92/86/89/561928689.db2.gz GNPMQYLYNZDELX-MUFAAYGBSA-N 1 1 693.813 0.393 1 30 KCEFMO C#CCCCC(=O)N[C@@H](Cc1cnc[nH]1)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 ZINC000028707611 561950006 /nfs/dbraw/zinc/95/00/06/561950006.db2.gz JANPUQDMECNAKF-IHZBLBIESA-N 1 1 737.866 0.410 1 30 KCEFMO Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c(C)cccc1C)C(=O)NCCC(N)=O ZINC000028755318 561955495 /nfs/dbraw/zinc/95/54/95/561955495.db2.gz OELGUIBMBJLJPS-NXCFDTQHSA-N 1 1 594.761 0.048 1 30 KCEFMO Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H](N)CS)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000028964040 561984691 /nfs/dbraw/zinc/98/46/91/561984691.db2.gz XUIMSGPADXKKHK-INIZCTEOSA-N 1 1 556.653 0.458 1 30 KCEFMO Cc1cc(OCCCO[NH+]=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1 ZINC000029313746 562012151 /nfs/dbraw/zinc/01/21/51/562012151.db2.gz DQRZUOURYRLPFC-UHFFFAOYSA-N 1 1 535.622 0.544 1 30 KCEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000029335225 562014215 /nfs/dbraw/zinc/01/42/15/562014215.db2.gz ASHAWVLAICYFJY-OYDLWJJNSA-N 1 1 545.648 0.270 1 30 KCEFMO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000029340763 562015285 /nfs/dbraw/zinc/01/52/85/562015285.db2.gz NYKHQQQLELDHDI-TUSQITKMSA-N 1 1 560.659 0.958 1 30 KCEFMO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)Cc1ccc(F)cc1 ZINC000036285544 562054204 /nfs/dbraw/zinc/05/42/04/562054204.db2.gz KLUZHUBQPREOSA-DSITVLBTSA-N 1 1 549.651 0.861 1 30 KCEFMO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)Cc1ccccc1 ZINC000036285614 562054305 /nfs/dbraw/zinc/05/43/05/562054305.db2.gz GXWODOLKOXXRLR-DSITVLBTSA-N 1 1 531.661 0.722 1 30 in-vivo KCEFMO CCN(Cc1ccc(F)cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000040465758 562077149 /nfs/dbraw/zinc/07/71/49/562077149.db2.gz NAYZGJXNGBYGKH-FCHUYYIVSA-N 1 1 529.617 0.104 1 30 KCEFMO CCN(CCc1cccs1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000040466018 562077181 /nfs/dbraw/zinc/07/71/81/562077181.db2.gz FBCXBYZGMLVDRF-LEWJYISDSA-N 1 1 531.683 0.069 1 30 KCEFMO CCN(Cc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000040632164 562078597 /nfs/dbraw/zinc/07/85/97/562078597.db2.gz UQBJXCDBPYWPQO-FCHUYYIVSA-N 1 1 529.617 0.104 1 30 KCEFMO CCN(CCc1ccc(Br)cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322548 562647672 /nfs/dbraw/zinc/64/76/72/562647672.db2.gz QZAGOYBOKNPCDG-XZOQPEGZSA-N 1 1 604.550 0.770 1 30 KCEFMO CCN(CCc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322849 562647724 /nfs/dbraw/zinc/64/77/24/562647724.db2.gz BOITWTHSECFVMW-XZOQPEGZSA-N 1 1 543.644 0.147 1 30 KCEFMO CCN(CCCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043589896 562650086 /nfs/dbraw/zinc/65/00/86/562650086.db2.gz KOULWNLZFPSLQQ-BJKOFHAPSA-N 1 1 584.678 0.306 1 30 KCEFMO CCN(CCc1ccc(F)cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043640940 562650390 /nfs/dbraw/zinc/65/03/90/562650390.db2.gz LOMXJWYRTJJFRB-XZOQPEGZSA-N 1 1 543.644 0.147 1 30 KCEFMO CCN(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043641022 562650493 /nfs/dbraw/zinc/65/04/93/562650493.db2.gz GDFRKTPQGSEPLE-DLBZAZTESA-N 1 1 601.577 0.661 1 30 KCEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(Cl)c(Cl)c1)C(N)=O ZINC000049599729 562664979 /nfs/dbraw/zinc/66/49/79/562664979.db2.gz IYSVQPNESHVYMT-YTFSRNRJSA-N 1 1 637.569 0.169 1 30 KCEFMO COCC[NH+]1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1 ZINC000049777195 562679788 /nfs/dbraw/zinc/67/97/88/562679788.db2.gz BTDOGCFKKXBYKB-UHFFFAOYSA-N 1 1 538.667 0.522 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCNC(N)=[NH2+] ZINC000049778182 562681040 /nfs/dbraw/zinc/68/10/40/562681040.db2.gz FRLGHEFWPNKBDQ-VWPRMMSESA-N 1 1 681.798 0.914 1 30 KCEFMO COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899034 562692999 /nfs/dbraw/zinc/69/29/99/562692999.db2.gz YAMNSPOXOKMISN-VATWCQKISA-N 1 1 732.783 0.676 1 30 KCEFMO COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899035 562693003 /nfs/dbraw/zinc/69/30/03/562693003.db2.gz YAMNSPOXOKMISN-VQOLBVFCSA-N 1 1 732.783 0.676 1 30 KCEFMO COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899036 562693019 /nfs/dbraw/zinc/69/30/19/562693019.db2.gz YAMNSPOXOKMISN-USFXBBESSA-N 1 1 732.783 0.676 1 30 KCEFMO COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](N)Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899037 562693014 /nfs/dbraw/zinc/69/30/14/562693014.db2.gz YAMNSPOXOKMISN-PFUKKJMHSA-N 1 1 732.783 0.676 1 30 KCEFMO NC(=[NH2+])NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000049938233 562695151 /nfs/dbraw/zinc/69/51/51/562695151.db2.gz DNDWQJKQEQLRTQ-GOGZTAQTSA-N 1 1 639.761 0.736 1 30 KCEFMO CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O ZINC000049938418 562695312 /nfs/dbraw/zinc/69/53/12/562695312.db2.gz KXPKJVIQPPHENQ-IHZBLBIESA-N 1 1 710.840 0.350 1 30 in-vivo KCEFMO CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)[C@@H](CCCNC(N)=[NH2+])C1=O ZINC000049938435 562695324 /nfs/dbraw/zinc/69/53/24/562695324.db2.gz FJSKRKLUQFIKJP-HWFRFQLBSA-N 1 1 736.878 0.788 1 30 KCEFMO NCC[NH2+]CCNC(=O)CC=C([O-])NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000058590937 562700402 /nfs/dbraw/zinc/70/04/02/562700402.db2.gz BONAEGMYIHKWCC-GDLZYMKVSA-N 1 1 658.804 0.981 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CC[NH+](C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000064559316 562708377 /nfs/dbraw/zinc/70/83/77/562708377.db2.gz KOKJKBHDHWXBDP-CLYFSCJPSA-N 1 1 516.558 0.664 1 30 KCEFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ncccc1[N+](=O)[O-])C(N)=O ZINC000071340808 562719850 /nfs/dbraw/zinc/71/98/50/562719850.db2.gz IHNRBROFCAVGEN-HOCLYGCPSA-N 1 1 513.584 0.516 1 30 KCEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCC(=O)N1CCCCC1 ZINC000084409960 562743074 /nfs/dbraw/zinc/74/30/74/562743074.db2.gz JGDZWFWOFXHEPP-VJBWXMMDSA-N 1 1 541.697 0.448 1 30 KCEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCC(=O)N1CCCCC1 ZINC000084409961 562743065 /nfs/dbraw/zinc/74/30/65/562743065.db2.gz JGDZWFWOFXHEPP-ZLNRFVROSA-N 1 1 541.697 0.448 1 30 KCEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCSCCc1ccc([N+](=O)[O-])cc1 ZINC000095539913 562755357 /nfs/dbraw/zinc/75/53/57/562755357.db2.gz BVSQXKFPMHVBRD-FCHUYYIVSA-N 1 1 545.666 0.801 1 30 KCEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(N)=O ZINC000095607581 562782879 /nfs/dbraw/zinc/78/28/79/562782879.db2.gz LYWDDHWBHODLCZ-FKWFRFQNSA-N 1 1 800.749 0.139 1 30 KCEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O ZINC000095612026 562785219 /nfs/dbraw/zinc/78/52/19/562785219.db2.gz OTSNJPKIYDJHBN-ZXYZSCNASA-N 1 1 787.948 0.047 1 30 KCEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612121 562785282 /nfs/dbraw/zinc/78/52/82/562785282.db2.gz MWOCTFMMKHRPCY-JVVMDBNWSA-N 1 1 839.786 0.620 1 30 KCEFMO CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)[C@@H](CCCNC(N)=[NH2+])C1=O ZINC000095612958 562785952 /nfs/dbraw/zinc/78/59/52/562785952.db2.gz KOWZSZLHPBJHEB-HWFRFQLBSA-N 1 1 754.868 0.927 1 30 KCEFMO CC[NH+]1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1 ZINC000096173618 562791431 /nfs/dbraw/zinc/79/14/31/562791431.db2.gz PMXSSNJPHGKQIW-JIYROHSKSA-N 1 1 598.660 0.798 1 30 KCEFMO CC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1 ZINC000096173619 562791440 /nfs/dbraw/zinc/79/14/40/562791440.db2.gz PMXSSNJPHGKQIW-JPQMRUPTSA-N 1 1 598.660 0.798 1 30 KCEFMO CC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173621 562791482 /nfs/dbraw/zinc/79/14/82/562791482.db2.gz HEFRSJYQVAKNAZ-XYFQYJLHSA-N 1 1 598.660 0.940 1 30 KCEFMO CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1 ZINC000096173622 562791457 /nfs/dbraw/zinc/79/14/57/562791457.db2.gz HEFRSJYQVAKNAZ-HVIPQOSHSA-N 1 1 598.660 0.940 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@H]4C(=O)N4CC[NH+](C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000096173629 562791474 /nfs/dbraw/zinc/79/14/74/562791474.db2.gz GLMVHKDHYPQGMA-VVFBEHOQSA-N 1 1 584.633 0.550 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CC[C@@H]4C(=O)N4CC[NH+](C)CC4)cc3)NC(=O)NC1=O)C2 ZINC000096173630 562791479 /nfs/dbraw/zinc/79/14/79/562791479.db2.gz GLMVHKDHYPQGMA-OOWIMERYSA-N 1 1 584.633 0.550 1 30 KCEFMO CC[NH+]1CCN(C(=O)c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000096173637 562791502 /nfs/dbraw/zinc/79/15/02/562791502.db2.gz HTRUIAPEJOFNMQ-MUUNZHRXSA-N 1 1 546.584 0.462 1 30 KCEFMO CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000096173644 562791528 /nfs/dbraw/zinc/79/15/28/562791528.db2.gz RKRZFMWPVKNRPF-GPNASLBKSA-N 1 1 629.674 0.344 1 30 KCEFMO CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)SCCOCCS)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@@H+](C)C1 ZINC000096910548 562800031 /nfs/dbraw/zinc/80/00/31/562800031.db2.gz RQLNCHYBLIFRLS-AAAIZHQZSA-N 1 1 526.787 0.830 1 30 KCEFMO [NH3+][C@@H](CS)C(=O)S[C@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000102895390 562813446 /nfs/dbraw/zinc/81/34/46/562813446.db2.gz DTWJXEDGRFCWAL-HOTGVXAUSA-N 1 1 606.508 0.952 1 30 KCEFMO [NH3+][C@@H](CS)C(=O)S[C@@H]1CC(=O)N(COC(=O)CNC(=O)c2cccc(I)c2)C1=O ZINC000102898407 562813481 /nfs/dbraw/zinc/81/34/81/562813481.db2.gz WJLCKNZHDFDPMU-NWDGAFQWSA-N 1 1 551.384 0.166 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C(=O)[O-])[N@H+]4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821087 562842823 /nfs/dbraw/zinc/84/28/23/562842823.db2.gz XWCQRCLFILIQQX-QDPGVEIFSA-N 1 1 531.569 0.702 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C(=O)[O-])[N@@H+]4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821087 562842822 /nfs/dbraw/zinc/84/28/22/562842822.db2.gz XWCQRCLFILIQQX-QDPGVEIFSA-N 1 1 531.569 0.702 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C(=O)[O-])[N@H+]4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821310 562842785 /nfs/dbraw/zinc/84/27/85/562842785.db2.gz XWCQRCLFILIQQX-NEKDWFFYSA-N 1 1 531.569 0.702 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C(=O)[O-])[N@@H+]4CCC[NH2+]CC4)cc3)NC(=O)NC1=O)C2 ZINC000149821310 562842784 /nfs/dbraw/zinc/84/27/84/562842784.db2.gz XWCQRCLFILIQQX-NEKDWFFYSA-N 1 1 531.569 0.702 1 30 KCEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000150529446 562843790 /nfs/dbraw/zinc/84/37/90/562843790.db2.gz DEKJJIFFJPAHRM-ORYMTKCHSA-N 1 1 849.792 0.076 1 30 KCEFMO NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS ZINC000150590778 562846154 /nfs/dbraw/zinc/84/61/54/562846154.db2.gz YCUPKVAZCJGIOV-LXOXETEGSA-N 1 1 848.065 0.127 1 30 KCEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000162702596 562849278 /nfs/dbraw/zinc/84/92/78/562849278.db2.gz ZOSNQMLKRGKNRN-KQFVITFDSA-N 1 1 696.813 0.089 1 30 KCEFMO COCC[NH+]1CCN(c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1 ZINC000167608447 562850996 /nfs/dbraw/zinc/85/09/96/562850996.db2.gz ACOGEAXTLFMFSL-MUUNZHRXSA-N 1 1 548.600 0.453 1 30 KCEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CN1CC[NH+](C)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169294602 562852242 /nfs/dbraw/zinc/85/22/42/562852242.db2.gz BIIBKFNMIQLDKR-AWCAGMDBSA-N 1 1 508.656 0.747 1 30 KCEFMO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CN1CC[NH+](C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169295219 562852334 /nfs/dbraw/zinc/85/23/34/562852334.db2.gz RHAMZSGOPFSLPQ-AWCAGMDBSA-N 1 1 508.656 0.747 1 30 KCEFMO CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)[O-])[NH2+]C[C@@H]([NH3+])CS ZINC000169326662 562857824 /nfs/dbraw/zinc/85/78/24/562857824.db2.gz DBWZOKRHHKZPJP-WCIQWLHISA-N 1 1 503.687 0.490 1 30 KCEFMO CC(=O)N(C(=O)C=Cc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000169331121 562858897 /nfs/dbraw/zinc/85/88/97/562858897.db2.gz SBMFPXHTUDZHJN-RXDXLJDQSA-N 1 1 760.872 0.831 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C)CC4)nc3)NC(=O)NC1=O)C2 ZINC000169694550 562865372 /nfs/dbraw/zinc/86/53/72/562865372.db2.gz KCIXKFMCBFMZMS-BKMJKUGQSA-N 1 1 517.546 0.688 1 30 KCEFMO COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C)CC4)nc3)NC(=O)NC1=O)C2 ZINC000169694551 562865420 /nfs/dbraw/zinc/86/54/20/562865420.db2.gz KCIXKFMCBFMZMS-ATIYNZHBSA-N 1 1 517.546 0.688 1 30 KCEFMO CN1CCN(C(=O)N[C@@H](CCCO[NH+]=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ncccn2)CCc2ccccc2)CC1 ZINC000221806148 562879285 /nfs/dbraw/zinc/87/92/85/562879285.db2.gz FGWKPELIWHWYFZ-OBYRPWEKSA-N 1 1 601.734 0.192 1 30 in-vitro KCEFMO C[NH+]1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ncccn2)CCc2ccccc2)CC1 ZINC000221806148 562879284 /nfs/dbraw/zinc/87/92/84/562879284.db2.gz FGWKPELIWHWYFZ-OBYRPWEKSA-N 1 1 601.734 0.192 1 30 in-vitro KCEFMO CC(=O)N[C@@H](CCCO/[NH+]=C/c1c(C)nn(C)c1N1CCCCC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000299870861 562895552 /nfs/dbraw/zinc/89/55/52/562895552.db2.gz WYSXYLBTGIRGNO-SSYLHVSDSA-N 1 1 748.927 0.334 1 30 KCEFMO C=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@]41[C@]2(O)[C@@H](O)[C@@H]3O ZINC000653688004 562906598 /nfs/dbraw/zinc/90/65/98/562906598.db2.gz NWLGIMQXQKBASN-OZWYUJKZSA-N 1 1 573.683 0.465 1 30 KCEFMO C=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/CO)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O ZINC000653688005 562906589 /nfs/dbraw/zinc/90/65/89/562906589.db2.gz NWLGIMQXQKBASN-QLHBTHSMSA-N 1 1 573.683 0.465 1 30 KCEFMO C[C@@H]1[NH+]=C(NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC[NH3+])C(=O)[O-])[C@H]2CCCN2[C@@H]1C(=O)NC(C)(C)C ZINC000653876501 562916619 /nfs/dbraw/zinc/91/66/19/562916619.db2.gz APGUKKBCAHXZNV-KJLRJVQHSA-N 1 1 571.723 0.160 1 30 KCEFMO