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 ZINC000027081823 553825343 /nfs/dbraw/zinc/82/53/43/553825343.db2.gz HVZPPZGCZLLMBC-VPRYHYFJSA-N 2 0 593.686 -3.590 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)C(N)=O ZINC000060292250 554505280 /nfs/dbraw/zinc/50/52/80/554505280.db2.gz UWKNDYISLPTEKG-RMCGQVEASA-N 2 0 631.779 -2.032 40 30 KAEBRP C[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000196680141 1066218925 /nfs/dbraw/zinc/21/89/25/1066218925.db2.gz JOCMUACTOZLBLC-ZOFXXKQRSA-N 2 0 541.654 -2.934 40 30 KAEBRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCCN1CC[NH+](CCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])CC1 ZINC000205748431 562875877 /nfs/dbraw/zinc/87/58/77/562875877.db2.gz HRDUUSCYRPOMSO-ROUUACIJSA-N 5 0 512.708 -3.622 40 30 in-man KAEBRP C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000214701148 571580588 /nfs/dbraw/zinc/58/05/88/571580588.db2.gz LNQSOPRLNRSQRD-TWGJCYIBSA-N 2 0 618.696 -4.091 40 30 KAEBRP C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000214701201 571580627 /nfs/dbraw/zinc/58/06/27/571580627.db2.gz LNQSOPRLNRSQRD-JIYBTHTKSA-N 2 0 618.696 -4.091 40 30 KAEBRP C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000214701250 571580593 /nfs/dbraw/zinc/58/05/93/571580593.db2.gz LNQSOPRLNRSQRD-LOXXWQLCSA-N 2 0 618.696 -4.091 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000255962603 572304240 /nfs/dbraw/zinc/30/42/40/572304240.db2.gz ANAMCEKSRDPIPX-DCXKTVFBSA-N 2 0 647.822 -1.493 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000255962604 572304269 /nfs/dbraw/zinc/30/42/69/572304269.db2.gz ANAMCEKSRDPIPX-HLQUPRNASA-N 2 0 647.822 -1.493 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000255962605 572304243 /nfs/dbraw/zinc/30/42/43/572304243.db2.gz ANAMCEKSRDPIPX-NNCFWGSKSA-N 2 0 647.822 -1.493 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000255962606 572304264 /nfs/dbraw/zinc/30/42/64/572304264.db2.gz ANAMCEKSRDPIPX-WCTPGKCWSA-N 2 0 647.822 -1.493 40 30 KAEBRP 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 ZINC000255977646 572304447 /nfs/dbraw/zinc/30/44/47/572304447.db2.gz HVZPPZGCZLLMBC-QIOAEMSDSA-N 2 0 593.686 -3.590 40 30 KAEBRP 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 ZINC000255977647 572304413 /nfs/dbraw/zinc/30/44/13/572304413.db2.gz HVZPPZGCZLLMBC-TZYVJGCXSA-N 2 0 593.686 -3.590 40 30 KAEBRP 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 ZINC000255977648 572304445 /nfs/dbraw/zinc/30/44/45/572304445.db2.gz HVZPPZGCZLLMBC-VEPVOHMBSA-N 2 0 593.686 -3.590 40 30 KAEBRP 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-] ZINC000255978420 572304443 /nfs/dbraw/zinc/30/44/43/572304443.db2.gz IESDGNYHXIOKRW-GCSSGZNBSA-N 2 0 500.601 -3.078 40 30 KAEBRP 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-] ZINC000255978421 572304429 /nfs/dbraw/zinc/30/44/29/572304429.db2.gz IESDGNYHXIOKRW-NPJQDHAYSA-N 2 0 500.601 -3.078 40 30 KAEBRP 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-] ZINC000255978422 572304455 /nfs/dbraw/zinc/30/44/55/572304455.db2.gz IESDGNYHXIOKRW-OTJKEOIZSA-N 2 0 500.601 -3.078 40 30 KAEBRP 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-] ZINC000255978423 572304411 /nfs/dbraw/zinc/30/44/11/572304411.db2.gz IESDGNYHXIOKRW-QRJUGERDSA-N 2 0 500.601 -3.078 40 30 KAEBRP C[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000255981418 572304522 /nfs/dbraw/zinc/30/45/22/572304522.db2.gz JOCMUACTOZLBLC-FIDHJVLJSA-N 2 0 541.654 -2.934 40 30 KAEBRP C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000255981419 572304550 /nfs/dbraw/zinc/30/45/50/572304550.db2.gz JOCMUACTOZLBLC-JZAWBGDQSA-N 2 0 541.654 -2.934 40 30 KAEBRP C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000255981420 572304605 /nfs/dbraw/zinc/30/46/05/572304605.db2.gz JOCMUACTOZLBLC-MZBWOGCUSA-N 2 0 541.654 -2.934 40 30 KAEBRP 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-] ZINC000255985130 572304532 /nfs/dbraw/zinc/30/45/32/572304532.db2.gz LGIVVZKNEWRIPR-AUYGFBLUSA-N 3 0 672.833 -3.999 40 30 KAEBRP 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-] ZINC000255985131 572304629 /nfs/dbraw/zinc/30/46/29/572304629.db2.gz LGIVVZKNEWRIPR-LEKSSAKUSA-N 3 0 672.833 -3.999 40 30 KAEBRP 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-] ZINC000255985132 572304552 /nfs/dbraw/zinc/30/45/52/572304552.db2.gz LGIVVZKNEWRIPR-OXZADQLBSA-N 3 0 672.833 -3.999 40 30 KAEBRP 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-] ZINC000255985133 572304540 /nfs/dbraw/zinc/30/45/40/572304540.db2.gz LGIVVZKNEWRIPR-QMFSVNIWSA-N 3 0 672.833 -3.999 40 30 KAEBRP C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000255985723 572304526 /nfs/dbraw/zinc/30/45/26/572304526.db2.gz LNQSOPRLNRSQRD-KFYQUUCGSA-N 2 0 618.696 -4.091 40 30 KAEBRP C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000255985724 572304562 /nfs/dbraw/zinc/30/45/62/572304562.db2.gz LNQSOPRLNRSQRD-RSEMWIDTSA-N 2 0 618.696 -4.091 40 30 KAEBRP 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-] ZINC000255997924 572304825 /nfs/dbraw/zinc/30/48/25/572304825.db2.gz QUDAEJXIMBXKMG-GCOBIYGJSA-N 3 0 770.894 -6.307 40 30 KAEBRP 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-] ZINC000255997925 572304762 /nfs/dbraw/zinc/30/47/62/572304762.db2.gz QUDAEJXIMBXKMG-GFJXEVPCSA-N 3 0 770.894 -6.307 40 30 KAEBRP 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-] ZINC000255997926 572304832 /nfs/dbraw/zinc/30/48/32/572304832.db2.gz QUDAEJXIMBXKMG-LUDAKILFSA-N 3 0 770.894 -6.307 40 30 KAEBRP 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-] ZINC000255997927 572304799 /nfs/dbraw/zinc/30/47/99/572304799.db2.gz QUDAEJXIMBXKMG-WVYKEMLSSA-N 3 0 770.894 -6.307 40 30 KAEBRP 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](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000256001264 572304928 /nfs/dbraw/zinc/30/49/28/572304928.db2.gz SGPMJRPYYIJZPC-MDDNTDLKSA-N 2 0 656.830 -2.961 40 30 KAEBRP 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](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(C)C)C(N)=O ZINC000256001265 572304870 /nfs/dbraw/zinc/30/48/70/572304870.db2.gz SGPMJRPYYIJZPC-MGTIRKQDSA-N 2 0 656.830 -2.961 40 30 KAEBRP 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](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(C)C)C(N)=O ZINC000256001266 572304956 /nfs/dbraw/zinc/30/49/56/572304956.db2.gz SGPMJRPYYIJZPC-NWUYWLMZSA-N 2 0 656.830 -2.961 40 30 KAEBRP 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](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000256001267 572304920 /nfs/dbraw/zinc/30/49/20/572304920.db2.gz SGPMJRPYYIJZPC-ZBVDZRMISA-N 2 0 656.830 -2.961 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000299803251 572138030 /nfs/dbraw/zinc/13/80/30/572138030.db2.gz CZLZRFOGBRFCLO-CSJNAZMVSA-N 2 0 784.985 -1.672 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000644164282 1066220560 /nfs/dbraw/zinc/22/05/60/1066220560.db2.gz CZLZRFOGBRFCLO-BSAIPXINSA-N 2 0 784.985 -1.672 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000644164283 1066220693 /nfs/dbraw/zinc/22/06/93/1066220693.db2.gz CZLZRFOGBRFCLO-RPAQDWKOSA-N 2 0 784.985 -1.672 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000644164284 1066220718 /nfs/dbraw/zinc/22/07/18/1066220718.db2.gz CZLZRFOGBRFCLO-UYBSIZHCSA-N 2 0 784.985 -1.672 40 30 KAEBRP CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](C)O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000644164285 1066220538 /nfs/dbraw/zinc/22/05/38/1066220538.db2.gz CZLZRFOGBRFCLO-ZUGWGWBOSA-N 2 0 784.985 -1.672 40 30 KAEBRP