smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000012498339 553382225 /nfs/dbraw/zinc/38/22/25/553382225.db2.gz KEARZKQZRIIMQC-IILZIBOQSA-N 1 2 509.628 3.070 40 10 KGCBLO COc1ccc(N2CCN(c3nc(N4CCCC4)nc(NCCc4ccc(OC)c(OC)c4)[nH+]3)CC2)cc1 ZINC000015304008 553530918 /nfs/dbraw/zinc/53/09/18/553530918.db2.gz AWTUURQQUOCLJL-UHFFFAOYSA-N 1 2 519.650 3.479 40 10 KGCBLO COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)[nH+]c(N4CCCC4)n3)CC2)cc1 ZINC000015304008 553530915 /nfs/dbraw/zinc/53/09/15/553530915.db2.gz AWTUURQQUOCLJL-UHFFFAOYSA-N 1 2 519.650 3.479 40 10 KGCBLO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)S2)CC1 ZINC000019842294 553623198 /nfs/dbraw/zinc/62/31/98/553623198.db2.gz FZXNEAAVZQXHMU-JWGURIENSA-N 1 2 501.630 3.379 40 10 KGCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150742 553595238 /nfs/dbraw/zinc/59/52/38/553595238.db2.gz SIDNEXDYTQIFQG-HXFQDRMMSA-N 1 2 507.587 3.076 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000020150743 553595523 /nfs/dbraw/zinc/59/55/23/553595523.db2.gz SIDNEXDYTQIFQG-TVQWTUMOSA-N 1 2 507.587 3.076 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000020150745 553595535 /nfs/dbraw/zinc/59/55/35/553595535.db2.gz SIDNEXDYTQIFQG-KVOKEACQSA-N 1 2 507.587 3.076 40 10 KGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000020150827 553595488 /nfs/dbraw/zinc/59/54/88/553595488.db2.gz KEARZKQZRIIMQC-GRSOWLQASA-N 1 2 509.628 3.070 40 10 KGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000020150829 553595470 /nfs/dbraw/zinc/59/54/70/553595470.db2.gz KEARZKQZRIIMQC-QSGNWFJVSA-N 1 2 509.628 3.070 40 10 KGCBLO NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000038203801 554274129 /nfs/dbraw/zinc/27/41/29/554274129.db2.gz WTYCEMGKJOQGTN-KQWNVCNZSA-N 1 2 508.625 3.382 40 10 KGCBLO CCOC(=O)C(=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1)C(=O)OCC ZINC000059488828 554398422 /nfs/dbraw/zinc/39/84/22/554398422.db2.gz MVYGZGLNENOHOO-UHFFFAOYSA-N 1 2 511.531 3.155 40 10 KGCBLO O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000059489944 554398658 /nfs/dbraw/zinc/39/86/58/554398658.db2.gz DKRPTHJFSVHPEA-UHFFFAOYSA-N 1 2 521.526 3.399 40 10 KGCBLO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NC1CCCCC1 ZINC000072320686 553647656 /nfs/dbraw/zinc/64/76/56/553647656.db2.gz SEDIJOPKJFTVLT-GOTSBHOMSA-N 1 2 512.695 3.089 40 10 KGCBLO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCc1ccccc1F ZINC000072320697 553647975 /nfs/dbraw/zinc/64/79/75/553647975.db2.gz JIKMDZSOLDAWHR-UPVQGACJSA-N 1 2 538.664 3.096 40 10 KGCBLO CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000095544234 553703422 /nfs/dbraw/zinc/70/34/22/553703422.db2.gz SIDNEXDYTQIFQG-NLJXWPIHSA-N 1 2 507.587 3.076 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000095544235 553703341 /nfs/dbraw/zinc/70/33/41/553703341.db2.gz SIDNEXDYTQIFQG-IMBSWCNGSA-N 1 2 507.587 3.076 40 10 KGCBLO CN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O ZINC000100034959 554187989 /nfs/dbraw/zinc/18/79/89/554187989.db2.gz BEHFLLKOIBHZBB-VTKOISHASA-N 1 2 532.685 3.075 40 10 KGCBLO COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N(C)CCc3ccccn3)cc1C[NH2+]CC2=O ZINC000100035310 554188220 /nfs/dbraw/zinc/18/82/20/554188220.db2.gz ADQVBTIBRBZAIC-DYIFAXHMSA-N 1 2 575.754 3.291 40 10 KGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000100422525 554386014 /nfs/dbraw/zinc/38/60/14/554386014.db2.gz KEARZKQZRIIMQC-RNLGNXJRSA-N 1 2 509.628 3.070 40 10 KGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 ZINC000100422531 554386031 /nfs/dbraw/zinc/38/60/31/554386031.db2.gz KEARZKQZRIIMQC-OJXRJRMYSA-N 1 2 509.628 3.070 40 10 KGCBLO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000102778648 555064850 /nfs/dbraw/zinc/06/48/50/555064850.db2.gz OUENIURGGRIQKN-CJLVFECKSA-N 1 2 541.406 3.011 40 10 KGCBLO CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000104195022 571376553 /nfs/dbraw/zinc/37/65/53/571376553.db2.gz XXMSTCXSGMDFFA-XKZIYDEJSA-N 1 2 549.678 3.275 40 10 KGCBLO COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC[NH+]3CCN(C(=O)CN4C(=O)/C(=C/c5ccc(OC)c(OC)c5)SC4=S)CC3)C2=O)cc1OC ZINC000150443648 571499462 /nfs/dbraw/zinc/49/94/62/571499462.db2.gz UHHLOBOLHMIRKI-MQYBUBRJSA-N 1 2 785.992 3.474 40 10 KGCBLO O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NCC[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1 ZINC000150447713 571501482 /nfs/dbraw/zinc/50/14/82/571501482.db2.gz MSJNTDAUTAJGLM-DPIBHUQISA-N 1 2 673.864 3.406 40 10 KGCBLO O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NCC[NH+]1CCN(C(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1 ZINC000150447720 571501502 /nfs/dbraw/zinc/50/15/02/571501502.db2.gz OTIQDLUIDMIVDS-KSTNYAOJSA-N 1 2 659.837 3.016 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000169293780 562852147 /nfs/dbraw/zinc/85/21/47/562852147.db2.gz SIDNEXDYTQIFQG-MUCKBHKGSA-N 1 2 507.587 3.076 40 10 KGCBLO COC(=O)[C@]1(CCSC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 ZINC000231644870 572187508 /nfs/dbraw/zinc/18/75/08/572187508.db2.gz KEARZKQZRIIMQC-DVAKJLRASA-N 1 2 509.628 3.070 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230468 562881335 /nfs/dbraw/zinc/88/13/35/562881335.db2.gz SIDNEXDYTQIFQG-PVIBPIFHSA-N 1 2 507.587 3.076 40 10 KGCBLO CCC[C@]1(C(=O)OCC)[NH2+][C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 ZINC000245230469 562881339 /nfs/dbraw/zinc/88/13/39/562881339.db2.gz SIDNEXDYTQIFQG-UKWMHNODSA-N 1 2 507.587 3.076 40 10 KGCBLO CN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O ZINC000958317593 1060003423 /nfs/dbraw/zinc/00/34/23/1060003423.db2.gz BEHFLLKOIBHZBB-UIOOFZCWSA-N 1 2 532.685 3.075 40 10 KGCBLO COC[C@@H]1CCCN1c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)N(C)Cc3cccnc3)[C@@H](C=CCO2)C1 ZINC000958317603 1060003334 /nfs/dbraw/zinc/00/33/34/1060003334.db2.gz IIYBSTFNDCXDJK-ZEZDXWPOSA-N 1 2 561.727 3.248 40 10 KGCBLO COC[C@@H]1CCCN1c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](C=CCO2)C1 ZINC000958317636 1060003295 /nfs/dbraw/zinc/00/32/95/1060003295.db2.gz ZATZCZSALGDCOT-JCGRVDTESA-N 1 2 575.754 3.291 40 10 KGCBLO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCc1ccccc1Cl ZINC000958317637 1060003464 /nfs/dbraw/zinc/00/34/64/1060003464.db2.gz ZELSOPRQATYWRE-UPVQGACJSA-N 1 2 553.103 3.386 40 10 KGCBLO COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N(C)CCc3ccccn3)cc1C[NH2+]CC2=O ZINC000958317640 1060003262 /nfs/dbraw/zinc/00/32/62/1060003262.db2.gz ADQVBTIBRBZAIC-BRWNIOCJSA-N 1 2 575.754 3.291 40 10 KGCBLO CN(CCc1ccccn1)c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCc3ccncc3)[C@@H](C=CCO2)C1 ZINC000958317648 1060004024 /nfs/dbraw/zinc/00/40/24/1060004024.db2.gz JXBPTGUACKJSFO-SVBPBHIXSA-N 1 2 568.722 3.365 40 10 KGCBLO CN(CCc1ccccn1)c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCC3CC3)[C@@H](C=CCO2)C1 ZINC000958317652 1060003741 /nfs/dbraw/zinc/00/37/41/1060003741.db2.gz QJIQGBUJWGDUSH-DQEYMECFSA-N 1 2 531.701 3.180 40 10 KGCBLO