smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC(N2CN3C(=O)N4CN(C5CC(C)(C)[NH2+]C(C)(C)C5)CN5C(=O)N(C2)C3C45)CC(C)(C)[NH2+]1 ZINC000000820476 551544092 /nfs/dbraw/zinc/54/40/92/551544092.db2.gz KZURVTKPVNKEKH-UHFFFAOYSA-N 2 0 502.708 2.193 40 0 KEABRP CN(c1ccc(C2=[NH+]CCN2)cc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000001668432 551688684 /nfs/dbraw/zinc/68/86/84/551688684.db2.gz BZGVSYLKCQUHOP-UHFFFAOYSA-N 2 0 552.682 2.036 40 0 KEABRP CC[NH+](CC)CCNS(=O)(=O)c1ccc(C[NH2+]Cc2ccc(S(=O)(=O)NCC[NH+](CC)CC)cc2)cc1 ZINC000004416994 552459798 /nfs/dbraw/zinc/45/97/98/552459798.db2.gz ZTARVNMQAOTYRE-UHFFFAOYSA-N 3 0 553.795 2.217 40 0 KEABRP CC(C)[NH2+]CCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNCCC[NH2+]C(C)C)cc2)cc1 ZINC000004783174 552481874 /nfs/dbraw/zinc/48/18/74/552481874.db2.gz YSYVCYYSMXMHQH-UHFFFAOYSA-N 2 0 560.765 2.352 40 0 KEABRP O=C(CCCCCCCC(=O)Nc1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1)Nc1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1 ZINC000004783463 552481907 /nfs/dbraw/zinc/48/19/07/552481907.db2.gz VSJXDQCYBGKTJQ-UHFFFAOYSA-N 4 0 610.767 2.394 40 0 KEABRP CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC)cc(C4=[NH+]CCN4)c3)cc2)cc(C2=[NH+]CCN2)c1 ZINC000004975136 552491211 /nfs/dbraw/zinc/49/12/11/552491211.db2.gz HJXBLFYROMYOBE-UHFFFAOYSA-N 2 0 594.676 2.390 40 0 KEABRP CN1CCC[N@H+](CCNC(=O)c2ccccc2)CCN(CCNC(=O)c2ccccc2)CCC[NH+](C)CC1 ZINC000068606260 553592920 /nfs/dbraw/zinc/59/29/20/553592920.db2.gz PNSIGBLPTONLQJ-UHFFFAOYSA-N 2 0 522.738 2.108 40 0 KEABRP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])C(C)C)cc2ccccc21 ZINC000071788427 553638841 /nfs/dbraw/zinc/63/88/41/553638841.db2.gz LWDYRVMYXLGAEN-WPFOTENUSA-N 2 0 541.697 2.049 40 0 KEABRP NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2ccccc2c1 ZINC000071788435 553639333 /nfs/dbraw/zinc/63/93/33/553639333.db2.gz QOCSAYREMKOPJF-DQEYMECFSA-N 2 0 589.701 2.085 40 0 KEABRP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 ZINC000085432363 553682034 /nfs/dbraw/zinc/68/20/34/553682034.db2.gz RRHPIUJOSIJECH-SDHOMARFSA-N 2 0 672.828 2.341 40 0 KEABRP C[NH+]1CC[C@]23c4c5c(O)c(-c6cc7c8c(c6O)O[C@H]6[C@@H](O)C=C[C@H]9[C@H](C7)[N@H+](C)CC[C@@]869)cc4C[C@H]1[C@H]2C=C[C@@H](O)[C@H]3O5 ZINC000085531689 513086802 /nfs/dbraw/zinc/08/68/02/513086802.db2.gz FOJYFDFNGPRXDR-NPVYHFNRSA-N 2 0 568.670 2.377 40 0 biogenic,in-man KEABRP Cn1cc(NC(=O)c2cc(NC(=O)CCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(N)=[NH2+])n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(N)=[NH2+] ZINC000095548680 553703591 /nfs/dbraw/zinc/70/35/91/553703591.db2.gz NKYAWOPDDUWWID-UHFFFAOYSA-N 2 0 786.899 2.185 40 0 KEABRP C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000150341069 571458071 /nfs/dbraw/zinc/45/80/71/571458071.db2.gz WLEIRCQWNYWCPZ-QVDKUXBFSA-N 2 0 746.913 2.250 40 0 KEABRP C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000150341071 571458049 /nfs/dbraw/zinc/45/80/49/571458049.db2.gz WLEIRCQWNYWCPZ-CFCLLVJUSA-N 2 0 746.913 2.250 40 0 KEABRP CCOCCOCCOCCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCCOCCOCCOCC)cc2)cc1 ZINC000150372228 571465967 /nfs/dbraw/zinc/46/59/67/571465967.db2.gz HVXYZUZZCWRVSP-UHFFFAOYSA-N 2 0 710.891 2.495 40 0 KEABRP O=C(O[C@@H](CN1CCCc2ccccc21)C[NH+]1CCCCC1)[C@H](O)[C@H](O)[C@@](O)(CO)C(=O)O[C@H](CN1CCCc2ccccc21)C[NH+]1CCCCC1 ZINC000150384967 571468395 /nfs/dbraw/zinc/46/83/95/571468395.db2.gz ZRILNVCXOGVPEX-OWDAAPFDSA-N 2 0 722.924 2.133 40 0 KEABRP O=c1cc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)oc(CN2CCN(CCOc3ccc(F)cc3)CC2)c1O ZINC000257199307 572306293 /nfs/dbraw/zinc/30/62/93/572306293.db2.gz YZJBUJCGVCNPKH-FCHUYYIVSA-N 2 0 550.631 2.462 40 0 KEABRP C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(N)=O ZINC000521825126 1066429756 /nfs/dbraw/zinc/42/97/56/1066429756.db2.gz WLEIRCQWNYWCPZ-CUPVJMCMSA-N 2 0 746.913 2.250 40 0 KEABRP C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000521825127 1066429866 /nfs/dbraw/zinc/42/98/66/1066429866.db2.gz WLEIRCQWNYWCPZ-JGUNNRIISA-N 2 0 746.913 2.250 40 0 KEABRP C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(N)=O ZINC000521825128 1066430519 /nfs/dbraw/zinc/43/05/19/1066430519.db2.gz WLEIRCQWNYWCPZ-UEDPAQHXSA-N 2 0 746.913 2.250 40 0 KEABRP C[C@H]([NH3+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000521825129 1066430612 /nfs/dbraw/zinc/43/06/12/1066430612.db2.gz WLEIRCQWNYWCPZ-VFHYQVPPSA-N 2 0 746.913 2.250 40 0 KEABRP COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585274660 1066220291 /nfs/dbraw/zinc/22/02/91/1066220291.db2.gz YBHLGDNARSPWIR-MUUNZHRXSA-N 2 0 508.619 2.371 40 0 KEABRP COCC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585274661 1066220091 /nfs/dbraw/zinc/22/00/91/1066220091.db2.gz YBHLGDNARSPWIR-NDEPHWFRSA-N 2 0 508.619 2.371 40 0 KEABRP COc1cc(CN2CC[C@@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274684 1066220317 /nfs/dbraw/zinc/22/03/17/1066220317.db2.gz ZLRMYHSKLKNRRB-MUUNZHRXSA-N 2 0 502.700 2.343 40 0 KEABRP COc1cc(CN2CC[C@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274689 1066220359 /nfs/dbraw/zinc/22/03/59/1066220359.db2.gz ZLRMYHSKLKNRRB-NDEPHWFRSA-N 2 0 502.700 2.343 40 0 KEABRP CC[C@H](NC(=O)C[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C ZINC000607715769 1066361682 /nfs/dbraw/zinc/36/16/82/1066361682.db2.gz MMTVHHBSVYCSJW-USOYHOGPSA-N 2 0 792.929 2.220 40 0 KEABRP