smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c21 ZINC000004757944 552476247 /nfs/dbraw/zinc/47/62/47/552476247.db2.gz AZWGUEUCZFAHAY-UHFFFAOYSA-N 1 1 548.503 3.303 10 0 KGAEMO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000008399855 553002394 /nfs/dbraw/zinc/00/23/94/553002394.db2.gz FNURAVWZLJEEFB-LTHLYLQDSA-N 1 1 598.681 3.009 10 0 KGAEMO CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000008399858 553002269 /nfs/dbraw/zinc/00/22/69/553002269.db2.gz FNURAVWZLJEEFB-LRNOEHBCSA-N 1 1 598.681 3.009 10 0 KGAEMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000008767049 553139378 /nfs/dbraw/zinc/13/93/78/553139378.db2.gz WEYRDBUFCMGWIB-BDFHIWMCSA-N 1 1 572.687 3.305 10 0 KGAEMO CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CC[NH+](C)CC4)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000008767051 553139373 /nfs/dbraw/zinc/13/93/73/553139373.db2.gz WEYRDBUFCMGWIB-RCINHUAHSA-N 1 1 572.687 3.305 10 0 KGAEMO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@@H+](Cc3cccc4cccnc43)C2)nn1 ZINC000011814673 553343556 /nfs/dbraw/zinc/34/35/56/553343556.db2.gz RXHCDSQZDBNVOJ-UPVQGACJSA-N 1 1 519.005 3.441 10 0 KGAEMO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)[N@H+](Cc3cccc4cccnc43)C2)nn1 ZINC000011814673 553343554 /nfs/dbraw/zinc/34/35/54/553343554.db2.gz RXHCDSQZDBNVOJ-UPVQGACJSA-N 1 1 519.005 3.441 10 0 KGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)[N@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000012457390 553367061 /nfs/dbraw/zinc/36/70/61/553367061.db2.gz LKCGXUCXTGLVCU-FXGAKHIGSA-N 1 1 504.718 3.358 10 0 KGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)[N@H+](C3C4CC5CC(C4)CC3C5)C2)cc1 ZINC000012457392 553367100 /nfs/dbraw/zinc/36/71/00/553367100.db2.gz LKCGXUCXTGLVCU-DSDNOGJTSA-N 1 1 504.718 3.358 10 0 KGAEMO [NH3+][C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1 ZINC000014949370 553522163 /nfs/dbraw/zinc/52/21/63/553522163.db2.gz ZKIQFLSGMMYCGS-SANMLTNESA-N 1 1 504.581 3.458 10 0 in-vitro KGAEMO O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH+]1CCOCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020138061 553593808 /nfs/dbraw/zinc/59/38/08/553593808.db2.gz VYQQMGYZALIEPF-JOENYRRRSA-N 1 1 517.718 3.242 10 0 KGAEMO O=C(CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1N1CCOCC1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000020138061 553593806 /nfs/dbraw/zinc/59/38/06/553593806.db2.gz VYQQMGYZALIEPF-JOENYRRRSA-N 1 1 517.718 3.242 10 0 KGAEMO CC(C)OCCCn1c2nnc(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000020378346 553643762 /nfs/dbraw/zinc/64/37/62/553643762.db2.gz QZLRPSLODGIQHA-UHFFFAOYSA-N 1 1 516.646 3.136 10 0 KGAEMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022448680 561759259 /nfs/dbraw/zinc/75/92/59/561759259.db2.gz KLCCMMSKRMSMKI-QVNMXXJYSA-N 1 1 512.603 3.040 10 0 investigational KGAEMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@@H+](C)CCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022448680 561759258 /nfs/dbraw/zinc/75/92/58/561759258.db2.gz KLCCMMSKRMSMKI-QVNMXXJYSA-N 1 1 512.603 3.040 10 0 investigational KGAEMO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026151506 561767698 /nfs/dbraw/zinc/76/76/98/561767698.db2.gz QWAXKHKRTORLEM-JCGRDUAUSA-N 1 1 670.855 3.092 10 0 in-vitro KGAEMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2NCC3)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028526565 561932187 /nfs/dbraw/zinc/93/21/87/561932187.db2.gz NXZXDISOVUUURK-KAYWLYCHSA-N 1 1 544.099 3.399 10 0 KGAEMO COc1cc2[nH+]c(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC ZINC000029042296 561991494 /nfs/dbraw/zinc/99/14/94/561991494.db2.gz OLYXPBZBZBVRGD-UHFFFAOYSA-N 1 1 506.588 3.225 10 0 in-man KGAEMO CN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCc4ccccc4)CC3)C2)[C@@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792619 554008054 /nfs/dbraw/zinc/00/80/54/554008054.db2.gz HUXZZNDUECDHKS-MUUNZHRXSA-N 1 1 529.685 3.163 10 0 KGAEMO CN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCc4ccccc4)CC3)C2)[C@H](c2ccc(C(C)(C)C)cc2)NC1=O ZINC000034792621 554008105 /nfs/dbraw/zinc/00/81/05/554008105.db2.gz HUXZZNDUECDHKS-NDEPHWFRSA-N 1 1 529.685 3.163 10 0 KGAEMO Cc1cc(N2CC[NH+](CCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000043052567 562645081 /nfs/dbraw/zinc/64/50/81/562645081.db2.gz IHQMLJBDDJVMHI-HSZRJFAPSA-N 1 1 523.037 3.140 10 0 KGAEMO Cc1cccc(N2CC[NH+](CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)c1C ZINC000063494748 554509688 /nfs/dbraw/zinc/50/96/88/554509688.db2.gz CFSVFIOIEZBRQM-UHFFFAOYSA-N 1 1 529.689 3.188 10 0 KGAEMO COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)cc3)Cc3ccc(F)cc3)[C@@H](O)[C@H]2O)CC1 ZINC000067879686 291791199 /nfs/dbraw/zinc/79/11/99/291791199.db2.gz CPLPLKVFVWWYOA-XIMCBQERSA-N 1 1 581.660 3.204 10 0 KGAEMO Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)c(C)c1C(=O)N1CC[NH+](C)CC1 ZINC000068009359 562715673 /nfs/dbraw/zinc/71/56/73/562715673.db2.gz MHTSQKQLTZCFPE-QJOMJCCJSA-N 1 1 545.665 3.263 10 0 KGAEMO COc1ccc(Cl)cc1NC(=O)CN1CCc2nc3ccccc3c(C(=O)N3CC[NH+](C)CC3)c2C1 ZINC000068206770 554538467 /nfs/dbraw/zinc/53/84/67/554538467.db2.gz GNGWWPQYKWZIFS-UHFFFAOYSA-N 1 1 508.022 3.281 10 0 KGAEMO CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O)c1nc(-c2ccccc2)no1 ZINC000100378061 562806908 /nfs/dbraw/zinc/80/69/08/562806908.db2.gz AXQACEQYCPKDMV-RZAWKFBISA-N 1 1 570.646 3.480 10 0 fda KGAEMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000101036549 554565560 /nfs/dbraw/zinc/56/55/60/554565560.db2.gz ZWBIDGKQBBSRNQ-UHFFFAOYSA-N 1 1 567.669 3.493 10 0 KGAEMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+](Cc5ccccc5)CC4)C3)c21 ZINC000101328882 554729932 /nfs/dbraw/zinc/72/99/32/554729932.db2.gz UILOIAHJAZNHDF-QHCPKHFHSA-N 1 1 603.583 3.493 10 0 KGAEMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+](Cc5ccccc5)CC4)C3)c21 ZINC000101328891 554729909 /nfs/dbraw/zinc/72/99/09/554729909.db2.gz UILOIAHJAZNHDF-HSZRJFAPSA-N 1 1 603.583 3.493 10 0 KGAEMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[N@H+]4CCCC[C@@H]4C)C3)c21 ZINC000101328943 554729915 /nfs/dbraw/zinc/72/99/15/554729915.db2.gz QOLMIFYUIJDNPF-ICSRJNTNSA-N 1 1 569.566 3.140 10 0 KGAEMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[N@H+]4CCCC[C@@H]4C)C3)c21 ZINC000101328946 554730206 /nfs/dbraw/zinc/73/02/06/554730206.db2.gz QOLMIFYUIJDNPF-AZUAARDMSA-N 1 1 569.566 3.140 10 0 KGAEMO CC(C)OCCCn1c2nnc(CCC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)n2c2ccccc2c1=O ZINC000101533689 554795259 /nfs/dbraw/zinc/79/52/59/554795259.db2.gz CRMCXPRLQITNCW-UHFFFAOYSA-N 1 1 577.705 3.260 10 0 KGAEMO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[C@H]2CO)CC1 ZINC000102709775 555016103 /nfs/dbraw/zinc/01/61/03/555016103.db2.gz CZIHJXCCUVBUES-HZFUHODCSA-N 1 1 520.718 3.471 10 0 KGAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[C@H]2CO)CC1 ZINC000102709775 555016101 /nfs/dbraw/zinc/01/61/01/555016101.db2.gz CZIHJXCCUVBUES-HZFUHODCSA-N 1 1 520.718 3.471 10 0 KGAEMO Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)[N@H+](CC4CCOCC4)C[C@@H]2C)C3(C)C)n1 ZINC000140050809 571454721 /nfs/dbraw/zinc/45/47/21/571454721.db2.gz DKXZBPBWIGORKP-CVEARBPZSA-N 1 1 500.623 3.383 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000245234859 562881395 /nfs/dbraw/zinc/88/13/95/562881395.db2.gz FEGXOTHIJLNQEW-HTZNBPGLSA-N 1 1 552.716 3.211 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000245234860 562881401 /nfs/dbraw/zinc/88/14/01/562881401.db2.gz FEGXOTHIJLNQEW-PYZHEIBSSA-N 1 1 552.716 3.211 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000245234861 562881392 /nfs/dbraw/zinc/88/13/92/562881392.db2.gz FEGXOTHIJLNQEW-RGKXKNHMSA-N 1 1 552.716 3.211 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245234862 562881388 /nfs/dbraw/zinc/88/13/88/562881388.db2.gz FEGXOTHIJLNQEW-RMDNESRASA-N 1 1 552.716 3.211 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235252 562881426 /nfs/dbraw/zinc/88/14/26/562881426.db2.gz IOLLNFYPCYTQBG-CHICJNGSSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245235254 562881414 /nfs/dbraw/zinc/88/14/14/562881414.db2.gz IOLLNFYPCYTQBG-DMCJDDSDSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235257 562881446 /nfs/dbraw/zinc/88/14/46/562881446.db2.gz IOLLNFYPCYTQBG-VHZWKUNQSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245235260 562881443 /nfs/dbraw/zinc/88/14/43/562881443.db2.gz IOLLNFYPCYTQBG-ZHAHPMEFSA-N 1 1 564.727 3.498 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236351 562881480 /nfs/dbraw/zinc/88/14/80/562881480.db2.gz ROOOFEGTVDXADL-IUMDFAGCSA-N 1 1 522.690 3.265 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236352 562881483 /nfs/dbraw/zinc/88/14/83/562881483.db2.gz ROOOFEGTVDXADL-LKVPNWEUSA-N 1 1 522.690 3.265 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236353 562881460 /nfs/dbraw/zinc/88/14/60/562881460.db2.gz ROOOFEGTVDXADL-PWVMNMNYSA-N 1 1 522.690 3.265 10 0 KGAEMO CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236354 562881466 /nfs/dbraw/zinc/88/14/66/562881466.db2.gz ROOOFEGTVDXADL-UKGKTARGSA-N 1 1 522.690 3.265 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236791 562881518 /nfs/dbraw/zinc/88/15/18/562881518.db2.gz VYJVJQGVILDYNS-CHICJNGSSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 ZINC000245236792 562881501 /nfs/dbraw/zinc/88/15/01/562881501.db2.gz VYJVJQGVILDYNS-DMCJDDSDSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236793 562881497 /nfs/dbraw/zinc/88/14/97/562881497.db2.gz VYJVJQGVILDYNS-VHZWKUNQSA-N 1 1 564.727 3.498 10 0 KGAEMO CC[C@@H]1CCCC[N@H+]1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 ZINC000245236794 562881514 /nfs/dbraw/zinc/88/15/14/562881514.db2.gz VYJVJQGVILDYNS-ZHAHPMEFSA-N 1 1 564.727 3.498 10 0 KGAEMO