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@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000003920167 552422270 /nfs/dbraw/zinc/42/22/70/552422270.db2.gz HVZPPZGCZLLMBC-LJZWMIMPSA-N 2 0 593.686 -3.380 40 0 KAABRP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000003925712 552422599 /nfs/dbraw/zinc/42/25/99/552422599.db2.gz MBXBICVKLVYNKD-XFTNXAEASA-N 2 0 729.843 -1.074 40 0 in-vivo KAABRP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004556785 552467193 /nfs/dbraw/zinc/46/71/93/552467193.db2.gz RRBGTUQJDFBWNN-MUGJNUQGSA-N 4 0 530.715 -1.631 40 0 KAABRP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000005706436 552506754 /nfs/dbraw/zinc/50/67/54/552506754.db2.gz SICYTVOXTSBTHS-QXSJWSMHSA-N 2 0 524.627 -2.608 40 0 KAABRP C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008659413 553108905 /nfs/dbraw/zinc/10/89/05/553108905.db2.gz IESDGNYHXIOKRW-GVRJEKJASA-N 2 0 500.601 -2.868 40 0 KAABRP C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008659414 553108929 /nfs/dbraw/zinc/10/89/29/553108929.db2.gz IESDGNYHXIOKRW-CWVYHPPDSA-N 2 0 500.601 -2.868 40 0 KAABRP CC(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000036411911 1066228607 /nfs/dbraw/zinc/22/86/07/1066228607.db2.gz RRJOMESUBQAYOA-BZSNNMDCSA-N 2 0 509.612 -2.714 40 0 KAABRP [NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O ZINC000049946804 554327552 /nfs/dbraw/zinc/32/75/52/554327552.db2.gz MKKYBZZTJQGVCD-JLZDOWJMSA-N 5 0 552.626 -6.399 40 0 KAABRP C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O ZINC000068150640 554538535 /nfs/dbraw/zinc/53/85/35/554538535.db2.gz IYDYFVUFSPQPPV-PEXOCOHZSA-N 5 0 592.691 -5.361 40 0 world KAABRP C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000098052514 554175803 /nfs/dbraw/zinc/17/58/03/554175803.db2.gz XXOREQHVEARXEP-WDKSWFFASA-N 2 0 817.950 -3.997 40 0 in-vitro KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000098052544 554176025 /nfs/dbraw/zinc/17/60/25/554176025.db2.gz IYJUKRSADJIIBX-WAUHAFJUSA-N 2 0 614.789 -2.276 40 0 in-vitro KAABRP CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000098052545 554176027 /nfs/dbraw/zinc/17/60/27/554176027.db2.gz ILPOBMZRIPLMBB-GFGQVAFXSA-N 2 0 647.822 -1.283 40 0 in-vitro KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000098052546 554176035 /nfs/dbraw/zinc/17/60/35/554176035.db2.gz HCUFWKYFOMBFPA-JYAZKYGWSA-N 2 0 656.830 -2.752 40 0 in-vitro KAABRP CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCn2c(N3CC[NH+](CC)CC3)nc3c2c(=O)[nH]c(=O)n3C)CC1 ZINC000101462096 554778897 /nfs/dbraw/zinc/77/88/97/554778897.db2.gz AKFOEEMHUWBUMZ-UHFFFAOYSA-N 2 0 596.697 -1.466 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000150338698 571457116 /nfs/dbraw/zinc/45/71/16/571457116.db2.gz JNIIDKODPGHQSS-MCKTVZHLSA-N 3 0 668.717 -8.235 40 0 fda KAABRP CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150352905 571462582 /nfs/dbraw/zinc/46/25/82/571462582.db2.gz LGIVVZKNEWRIPR-CEGNMAFCSA-N 3 0 672.833 -3.580 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000195772238 562872318 /nfs/dbraw/zinc/87/23/18/562872318.db2.gz GXFAIFRPOKBQRV-UFXHYDRDSA-N 3 0 685.700 -8.883 40 0 KAABRP CCC[C@H]([NH3+])CC(=O)N[C@@H]1CNC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000195792312 1066206634 /nfs/dbraw/zinc/20/66/34/1066206634.db2.gz KZUDHLSFRIVRSE-PXQGFJPBSA-N 2 0 670.685 -7.822 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000196041838 562872463 /nfs/dbraw/zinc/87/24/63/562872463.db2.gz JNIIDKODPGHQSS-VLKNCETGSA-N 3 0 668.717 -8.235 40 0 in-vitro KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000205286876 562875041 /nfs/dbraw/zinc/87/50/41/562875041.db2.gz JNIIDKODPGHQSS-CGLFUZANSA-N 3 0 668.717 -8.235 40 0 KAABRP O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH2+]3)N1)[C@@H](O)[C@H]2O ZINC000225443817 571814857 /nfs/dbraw/zinc/81/48/57/571814857.db2.gz PFUYKBKZJNLOQW-SYDHNELDSA-N 2 0 510.538 -1.266 40 0 KAABRP CCC[C@H]([NH3+])CC(=O)N[C@@H]1CNC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H]2C[C@@H](O)[NH+]=C(N)N2)NC1=O ZINC000245230068 572208077 /nfs/dbraw/zinc/20/80/77/572208077.db2.gz KZUDHLSFRIVRSE-NUWCYNMMSA-N 2 0 670.685 -7.612 40 0 KAABRP CCC[C@H]([NH3+])CC(=O)N[C@@H]1CNC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000245230069 572208052 /nfs/dbraw/zinc/20/80/52/572208052.db2.gz KZUDHLSFRIVRSE-QTVIMDIZSA-N 2 0 670.685 -7.612 40 0 KAABRP CCC[C@H]([NH3+])CC(=O)N[C@@H]1CNC(=O)C(=CNC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H]2C[C@@H](O)[NH+]=C(N)N2)NC1=O ZINC000245230070 572208073 /nfs/dbraw/zinc/20/80/73/572208073.db2.gz KZUDHLSFRIVRSE-XXVKBUGASA-N 2 0 670.685 -7.612 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000254310781 572302383 /nfs/dbraw/zinc/30/23/83/572302383.db2.gz GXFAIFRPOKBQRV-QJMIMCSOSA-N 3 0 685.700 -8.883 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C(N)=O)C(C)C ZINC000255977012 572304440 /nfs/dbraw/zinc/30/44/40/572304440.db2.gz HOWDUIVVWDUEED-NKDBSHAFSA-N 2 0 614.789 -2.276 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C(N)=O)C(C)C ZINC000255977013 572304450 /nfs/dbraw/zinc/30/44/50/572304450.db2.gz HOWDUIVVWDUEED-PUZWZNABSA-N 2 0 614.789 -2.276 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(N)=O)C(C)C ZINC000255977014 572304480 /nfs/dbraw/zinc/30/44/80/572304480.db2.gz HOWDUIVVWDUEED-QPJCPEQFSA-N 2 0 614.789 -2.276 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](C(N)=O)C(C)C ZINC000255977015 572304438 /nfs/dbraw/zinc/30/44/38/572304438.db2.gz HOWDUIVVWDUEED-QRIFJYOESA-N 2 0 614.789 -2.276 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000257456026 572322504 /nfs/dbraw/zinc/32/25/04/572322504.db2.gz JNIIDKODPGHQSS-DPIHYVBDSA-N 3 0 668.717 -8.025 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)C[C@H]([NH3+])CCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000257456027 572322502 /nfs/dbraw/zinc/32/25/02/572322502.db2.gz JNIIDKODPGHQSS-VSPPBLNYSA-N 3 0 668.717 -8.025 40 0 KAABRP C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299754785 572133980 /nfs/dbraw/zinc/13/39/80/572133980.db2.gz QUDAEJXIMBXKMG-WLNPFYQQSA-N 2 0 770.894 -5.888 40 0 KAABRP C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H]([NH3+])CCC[NH3+])NC1=O ZINC000299804406 572138574 /nfs/dbraw/zinc/13/85/74/572138574.db2.gz FRXNXDHFQYZYNA-QNOACIKVSA-N 3 0 652.718 -7.207 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CC[NH+]=C(N)N2)NC1=O ZINC000299888748 572142155 /nfs/dbraw/zinc/14/21/55/572142155.db2.gz WBHNJMLZXVGDMO-IZCYVXSHSA-N 2 0 654.690 -8.415 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CNC(=O)[C@@H]([NH3+])CCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC000299888749 572142234 /nfs/dbraw/zinc/14/22/34/572142234.db2.gz WBHNJMLZXVGDMO-QWCHWDSCSA-N 2 0 654.690 -8.415 40 0 KAABRP [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OS(=O)(=O)[O-])[C@H]2O)[C@H]([NH3+])C[C@@H]1O ZINC000334163680 572154895 /nfs/dbraw/zinc/15/48/95/572154895.db2.gz ALZLWZWLKZEMDF-PBHPGRRBSA-N 4 0 547.584 -6.469 40 0 KAABRP [NH3+]CC[C@@H](O)C(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[C@@H]2O[C@@H](C[NH3+])CC[C@@H]2[NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H]([NH3+])[C@@H]1O ZINC000584577927 1066201097 /nfs/dbraw/zinc/20/10/97/1066201097.db2.gz MKKYBZZTJQGVCD-METKFFRISA-N 5 0 552.626 -6.399 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C[C@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000585180208 1066201843 /nfs/dbraw/zinc/20/18/43/1066201843.db2.gz GXFAIFRPOKBQRV-NKHKXTADSA-N 3 0 685.700 -8.673 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000585180209 1066201888 /nfs/dbraw/zinc/20/18/88/1066201888.db2.gz GXFAIFRPOKBQRV-PYWCKJRSSA-N 3 0 685.700 -8.673 40 0 KAABRP NC(=O)NC=C1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O ZINC000585180210 1066201881 /nfs/dbraw/zinc/20/18/81/1066201881.db2.gz GXFAIFRPOKBQRV-WJSXWLLGSA-N 3 0 685.700 -8.673 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000644163910 1066220169 /nfs/dbraw/zinc/22/01/69/1066220169.db2.gz HCUFWKYFOMBFPA-MDDNTDLKSA-N 2 0 656.830 -2.752 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000644163911 1066219950 /nfs/dbraw/zinc/21/99/50/1066219950.db2.gz HCUFWKYFOMBFPA-NWUYWLMZSA-N 2 0 656.830 -2.752 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(N)=O ZINC000644163912 1066220072 /nfs/dbraw/zinc/22/00/72/1066220072.db2.gz HCUFWKYFOMBFPA-OMEBGWBYSA-N 2 0 656.830 -2.752 40 0 KAABRP CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(N)=O ZINC000644163913 1066200691 /nfs/dbraw/zinc/20/06/91/1066200691.db2.gz HCUFWKYFOMBFPA-UVPVTUNBSA-N 2 0 656.830 -2.752 40 0 KAABRP NC(=O)O[C@H]1[C@H](O)[C@H](NC(=O)C[C@H]([NH3+])CCC[NH3+])[C@@H](NC2=[NH+][C@@H]3[C@@H](N2)C(=O)NC[C@@H]3O)O[C@H]1CO ZINC001529051572 1066225485 /nfs/dbraw/zinc/22/54/85/1066225485.db2.gz NRAUADCLPJTGSF-QQICEDRWSA-N 3 0 502.529 -5.340 40 0 KAABRP C[NH2+]C1C(=O)[C@@H](OC2C(=O)[C@H](O[C@H]3OC(C[NH2+]CCO)=CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2NC(=O)[C@@H](O)CC[NH3+])OC[C@]1(C)O ZINC001560403821 1066226809 /nfs/dbraw/zinc/22/68/09/1066226809.db2.gz LHSXGDXLYZJMNB-BPNWBSAYSA-N 4 0 588.659 -3.281 40 0 KAABRP NC(=O)NC=C1NC(=O)C(CNC(=O)[C@@H]([NH3+])CCC[NH3+])NC(=O)C(CO)=NC(=O)C(N)CNC(=O)[C@H]([C@H]2CC[NH+]=C(N)N2)NC1=O ZINC001560407536 1066226706 /nfs/dbraw/zinc/22/67/06/1066226706.db2.gz NMQVZIPKWRHWEZ-IETSOEAISA-N 2 0 651.666 -6.937 40 0 KAABRP