smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1nc(N=NCc2cc(I)cc(I)c2O)nc(N2CCOCC2)n1 ZINC000008872864 553174265 /nfs/dbraw/zinc/17/42/65/553174265.db2.gz NWCDZLKYSOBLNV-DJKKODMXSA-N 0 1 595.183 2.135 40 30 KEEBMN CN(C)c1nc(=NN=Cc2cc(I)cc(I)c2O)nc(N2CCOCC2)[nH]1 ZINC000008872864 553174264 /nfs/dbraw/zinc/17/42/64/553174264.db2.gz NWCDZLKYSOBLNV-DJKKODMXSA-N 0 1 595.183 2.135 40 30 KEEBMN CC(=O)Nc1ccc(/C=N/NC(=S)NCCCN2CCN(CCCNC(=S)N/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000022584525 553747652 /nfs/dbraw/zinc/74/76/52/553747652.db2.gz YIJLECZILADZFW-WXGDAXOSSA-N 0 1 638.868 2.297 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C(=O)C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000060184250 554502784 /nfs/dbraw/zinc/50/27/84/554502784.db2.gz KVTPRMVXYZKLIG-UGAHUXTBSA-N 0 1 600.709 2.460 40 30 KEEBMN COc1ccc(CC[N@@H+](CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000077312004 553663414 /nfs/dbraw/zinc/66/34/14/553663414.db2.gz PMBMAYXZKGXGNE-NXKFKDRISA-N 0 1 616.708 2.355 40 30 in-vitro KEEBMN COc1ccc(CC[N@H+](CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000077312004 553663411 /nfs/dbraw/zinc/66/34/11/553663411.db2.gz PMBMAYXZKGXGNE-NXKFKDRISA-N 0 1 616.708 2.355 40 30 in-vitro KEEBMN COc1ccc(CC[N@@H+](CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000077312005 553663408 /nfs/dbraw/zinc/66/34/08/553663408.db2.gz PMBMAYXZKGXGNE-DQTWMPDNSA-N 0 1 616.708 2.355 40 30 in-vitro KEEBMN COc1ccc(CC[N@H+](CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC000077312005 553663406 /nfs/dbraw/zinc/66/34/06/553663406.db2.gz PMBMAYXZKGXGNE-DQTWMPDNSA-N 0 1 616.708 2.355 40 30 in-vitro KEEBMN COc1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(Br)c(Br)c1O ZINC000097948473 553794106 /nfs/dbraw/zinc/79/41/06/553794106.db2.gz PSLZSIXTPPFJSA-SSDVNMTOSA-N 0 1 573.246 2.230 40 30 KEEBMN COc1c(I)cc(I)cc1C=NN=c1nc(N(C)C)[nH]c(N2CCOCC2)n1 ZINC000100036891 554191164 /nfs/dbraw/zinc/19/11/64/554191164.db2.gz TZVHMNHEOIWVEM-KEBDBYFISA-N 0 1 609.210 2.438 40 30 KEEBMN Cn1cnnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] ZINC000100269310 554268532 /nfs/dbraw/zinc/26/85/32/554268532.db2.gz ZXKFPBUVGPNGPF-WYMPLXKRSA-N 0 1 589.616 2.115 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C(=O)C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000100303044 554291956 /nfs/dbraw/zinc/29/19/56/554291956.db2.gz KVTPRMVXYZKLIG-DJRCQCHBSA-N 0 1 600.709 2.460 40 30 in-vitro KEEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1[N+](=O)[O-] ZINC000103767076 555473810 /nfs/dbraw/zinc/47/38/10/555473810.db2.gz WEPRWUJUTOMRHN-PCLIKHOPSA-N 0 1 590.644 2.132 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C(=O)C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000104039071 571371638 /nfs/dbraw/zinc/37/16/38/571371638.db2.gz KVTPRMVXYZKLIG-ZUTDFRMQSA-N 0 1 600.709 2.460 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C([O-])=C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000104039071 571371636 /nfs/dbraw/zinc/37/16/36/571371636.db2.gz KVTPRMVXYZKLIG-ZUTDFRMQSA-N 0 1 600.709 2.460 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C(=O)C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000104039082 571371593 /nfs/dbraw/zinc/37/15/93/571371593.db2.gz KVTPRMVXYZKLIG-GKJSVHDPSA-N 0 1 600.709 2.460 40 30 KEEBMN CNC(=O)[C@H](C)[C@H]1C([O-])=C(C(=O)C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000104039082 571371591 /nfs/dbraw/zinc/37/15/91/571371591.db2.gz KVTPRMVXYZKLIG-GKJSVHDPSA-N 0 1 600.709 2.460 40 30 KEEBMN CC(=O)Nc1ccc(/C=N\NC(=S)NCCCN2CCN(CCCNC(=S)N/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000104064440 571372032 /nfs/dbraw/zinc/37/20/32/571372032.db2.gz YIJLECZILADZFW-YWQXDYITSA-N 0 1 638.868 2.297 40 30 KEEBMN Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)NNc2ccccc2)cc1 ZINC000104373190 571379716 /nfs/dbraw/zinc/37/97/16/571379716.db2.gz CBQIYWDLSLNGTF-QONKGYHTSA-N 0 1 512.588 2.349 40 30 KEEBMN Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)NNc2ccccc2)cc1 ZINC000104373192 571379700 /nfs/dbraw/zinc/37/97/00/571379700.db2.gz CBQIYWDLSLNGTF-ABSATMTISA-N 0 1 512.588 2.349 40 30 KEEBMN Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)NNc2ccccc2)cc1 ZINC000104373195 571379683 /nfs/dbraw/zinc/37/96/83/571379683.db2.gz CBQIYWDLSLNGTF-RQBHIUKHSA-N 0 1 512.588 2.349 40 30 KEEBMN Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)NNc2ccccc2)cc1 ZINC000104373198 571379785 /nfs/dbraw/zinc/37/97/85/571379785.db2.gz CBQIYWDLSLNGTF-HRVIKJPOSA-N 0 1 512.588 2.349 40 30 KEEBMN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1cnc[nH]1 ZINC000118920822 571445951 /nfs/dbraw/zinc/44/59/51/571445951.db2.gz HMUZKWHPGFTJTQ-BONFRUADSA-N 0 1 555.672 2.195 40 30 KEEBMN C=CCN1C(=O)[N-]C(=O)[C@](Cc2ccc(OCC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375261 571601015 /nfs/dbraw/zinc/60/10/15/571601015.db2.gz BJDYOFQDYUDJKZ-GTNJKRJXSA-N 0 1 504.587 2.160 40 30 KEEBMN C=CCN1C(=O)[N-]C(=O)[C@](Cc2ccc(OCC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375261 571601013 /nfs/dbraw/zinc/60/10/13/571601013.db2.gz BJDYOFQDYUDJKZ-GTNJKRJXSA-N 0 1 504.587 2.160 40 30 KEEBMN C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OCC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375261 571601010 /nfs/dbraw/zinc/60/10/10/571601010.db2.gz BJDYOFQDYUDJKZ-GTNJKRJXSA-N 0 1 504.587 2.160 40 30 KEEBMN C=CCN1C(=O)[N-]C(=O)[C@@](Cc2ccc(OCC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375344 571601272 /nfs/dbraw/zinc/60/12/72/571601272.db2.gz BJDYOFQDYUDJKZ-BALWLHIASA-N 0 1 504.587 2.160 40 30 KEEBMN C=CCN1C(=O)[N-]C(=O)[C@@](Cc2ccc(OCC)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375344 571601271 /nfs/dbraw/zinc/60/12/71/571601271.db2.gz BJDYOFQDYUDJKZ-BALWLHIASA-N 0 1 504.587 2.160 40 30 KEEBMN C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OCC)cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217375344 571601270 /nfs/dbraw/zinc/60/12/70/571601270.db2.gz BJDYOFQDYUDJKZ-BALWLHIASA-N 0 1 504.587 2.160 40 30 KEEBMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)C1=O)O2 ZINC000257198827 572306026 /nfs/dbraw/zinc/30/60/26/572306026.db2.gz JNYHEGUSMKHBID-ZYMXCGESSA-N 0 1 587.629 2.356 40 30 KEEBMN COc1c(OC(C)=O)ccc(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1[N+](=O)[O-] ZINC000408718504 1066388800 /nfs/dbraw/zinc/38/88/00/1066388800.db2.gz RWVHCRGIOQYGBE-CVKSISIWSA-N 0 1 522.522 2.030 40 30 KEEBMN COc1c(OC(C)=O)ccc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c1[N+](=O)[O-] ZINC000408718504 1066388789 /nfs/dbraw/zinc/38/87/89/1066388789.db2.gz RWVHCRGIOQYGBE-CVKSISIWSA-N 0 1 522.522 2.030 40 30 KEEBMN COc1c(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408718569 1066388972 /nfs/dbraw/zinc/38/89/72/1066388972.db2.gz ZQAMJXXHLAFQMR-ZVHZXABRSA-N 0 1 509.483 2.013 40 30 KEEBMN COc1c(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408718569 1066388962 /nfs/dbraw/zinc/38/89/62/1066388962.db2.gz ZQAMJXXHLAFQMR-ZVHZXABRSA-N 0 1 509.483 2.013 40 30 KEEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(C)C)cc1 ZINC000408945802 1066393302 /nfs/dbraw/zinc/39/33/02/1066393302.db2.gz HUCVQHWFJMEZEK-BEQIRNJDSA-N 0 1 511.579 2.273 40 30 KEEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N(C)C)cc1 ZINC000408945803 1066393095 /nfs/dbraw/zinc/39/30/95/1066393095.db2.gz HUCVQHWFJMEZEK-BSEHWYNJSA-N 0 1 511.579 2.273 40 30 KEEBMN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(C)C)cc1 ZINC000408945807 1066393153 /nfs/dbraw/zinc/39/31/53/1066393153.db2.gz HUCVQHWFJMEZEK-UCYCTBOASA-N 0 1 511.579 2.273 40 30 KEEBMN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N(C)C)cc1 ZINC000408945810 1066204223 /nfs/dbraw/zinc/20/42/23/1066204223.db2.gz HUCVQHWFJMEZEK-UJHCQMTCSA-N 0 1 511.579 2.273 40 30 KEEBMN O=S(=O)(Oc1ccccc1CN=Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000408971189 1066397337 /nfs/dbraw/zinc/39/73/37/1066397337.db2.gz DDEBATNOOSRHIP-LGUFXXKBSA-N 0 1 524.603 2.364 40 30 KEEBMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc(N[C@@H]4CS(=O)(=O)C[C@@H]4O)cc3)C1=O)O2 ZINC001547212402 1066434284 /nfs/dbraw/zinc/43/42/84/1066434284.db2.gz KEJSKMPEMGMZDC-FVQVEQBGSA-N 0 1 568.604 2.251 40 30 KEEBMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc(N[C@@H]4CS(=O)(=O)C[C@H]4O)cc3)C1=O)O2 ZINC001547212403 1066434234 /nfs/dbraw/zinc/43/42/34/1066434234.db2.gz KEJSKMPEMGMZDC-OIJQIWHESA-N 0 1 568.604 2.251 40 30 KEEBMN COc1ccc(CC[N@@H+](CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC001570001155 1066438799 /nfs/dbraw/zinc/43/87/99/1066438799.db2.gz PMBMAYXZKGXGNE-BCPYLQOZSA-N 0 1 616.708 2.355 40 30 KEEBMN COc1ccc(CC[N@H+](CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC001570001155 1066438794 /nfs/dbraw/zinc/43/87/94/1066438794.db2.gz PMBMAYXZKGXGNE-BCPYLQOZSA-N 0 1 616.708 2.355 40 30 KEEBMN COc1ccc(CC[N@@H+](CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC001570001156 1066438850 /nfs/dbraw/zinc/43/88/50/1066438850.db2.gz PMBMAYXZKGXGNE-CAGPNDQPSA-N 0 1 616.708 2.355 40 30 KEEBMN COc1ccc(CC[N@H+](CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC ZINC001570001156 1066438847 /nfs/dbraw/zinc/43/88/47/1066438847.db2.gz PMBMAYXZKGXGNE-CAGPNDQPSA-N 0 1 616.708 2.355 40 30 KEEBMN