smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Br)cc(Br)cc1/C=N\Cc1ccccc1 ZINC000013125940 206301233 /nfs/dbraw/zinc/30/12/33/206301233.db2.gz MBAKLDOTTWOQOV-MFOYZWKCSA-N 0 1 369.056 4.536 10 30 FJEEMN O=C(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1ccccc1 ZINC000033921524 263397009 /nfs/dbraw/zinc/39/70/09/263397009.db2.gz UNWHPJZBMNHCLG-HMAPJEAMSA-N 0 1 373.437 4.962 10 30 FJEEMN O=C(Oc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1)c1ccccc1 ZINC000033921524 263397011 /nfs/dbraw/zinc/39/70/11/263397011.db2.gz UNWHPJZBMNHCLG-HMAPJEAMSA-N 0 1 373.437 4.962 10 30 FJEEMN FC(F)(F)c1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000002347968 204035719 /nfs/dbraw/zinc/03/57/19/204035719.db2.gz COPXCQXDBIJBRS-JMIUGGIZSA-N 0 1 354.401 4.889 10 30 FJEEMN COc1ccc(Br)cc1C=NNc1nc2ccccc2s1 ZINC000033748518 211611333 /nfs/dbraw/zinc/61/13/33/211611333.db2.gz LFDRQGVXTVJUJK-MFOYZWKCSA-N 0 1 362.252 4.513 10 30 FJEEMN C=CCNC(=O)[C@H]1CC[C@H](c2ccccc2)[N@@H+](Cc2cccc(Cl)c2)C1 ZINC000034739919 210170756 /nfs/dbraw/zinc/17/07/56/210170756.db2.gz RCIVQIMQNVDILX-PZJWPPBQSA-N 0 1 368.908 4.596 10 30 FJEEMN Cc1ccc2nc(C)cc(NC(=NC(C)(C)C)Nc3nccs3)c2c1 ZINC000029568979 210242105 /nfs/dbraw/zinc/24/21/05/210242105.db2.gz CUXVMFZKLYARIV-UHFFFAOYSA-N 0 1 353.495 4.796 10 30 FJEEMN CCC(N=Nc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000059895585 221128010 /nfs/dbraw/zinc/12/80/10/221128010.db2.gz CTVNSXDIUPQGIG-PDGQHHTCSA-N 0 1 354.193 4.833 10 30 FJEEMN COc1ccc(/C=C/C(=O)c2ccc(OCc3ccccc3)cc2O)cc1 ZINC000005210591 204197596 /nfs/dbraw/zinc/19/75/96/204197596.db2.gz XDWGBYCMKJVFDS-NTEUORMPSA-N 0 1 360.409 4.876 10 30 FJEEMN Cc1ccc(/N=C2/NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1 ZINC000006190105 204240751 /nfs/dbraw/zinc/24/07/51/204240751.db2.gz BBTPZZLFGAQXKS-CQSZACIVSA-N 0 1 365.285 4.764 10 30 FJEEMN N#CC(C(=O)c1ccc(Br)o1)c1ccc(Cl)cc1Cl ZINC000037346313 205024492 /nfs/dbraw/zinc/02/44/92/205024492.db2.gz SQPRTRORYFLOPK-SECBINFHSA-N 0 1 359.006 4.839 10 30 FJEEMN CCC1([C@@](O)(C#CCN(C)Cc2ccccc2)c2ccccc2)CCCC1 ZINC000096194493 571334853 /nfs/dbraw/zinc/33/48/53/571334853.db2.gz XXLBJUXYKDWFIV-RUZDIDTESA-N 0 1 361.529 4.980 10 30 FJEEMN C=CCNC(=O)[C@H]1CC[C@@H](c2ccccc2)[N@@H+](Cc2cccc(Cl)c2)C1 ZINC000034739921 210169537 /nfs/dbraw/zinc/16/95/37/210169537.db2.gz RCIVQIMQNVDILX-FPOVZHCZSA-N 0 1 368.908 4.596 10 30 FJEEMN CSc1cccc(N(C)C(=N)Nc2cc(SC)ccc2Cl)c1 ZINC000005423063 571271116 /nfs/dbraw/zinc/27/11/16/571271116.db2.gz JHVHEDNLONERHY-UHFFFAOYSA-N 0 1 351.928 4.866 10 30 investigational FJEEMN CCCCCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000002588910 263145318 /nfs/dbraw/zinc/14/53/18/263145318.db2.gz UGVKLIWWPNMURO-UYRXBGFRSA-N 0 1 356.451 4.652 10 30 FJEEMN COc1ccc(/C=C\C(=O)c2ccc(OCc3ccccc3)cc2O)cc1 ZINC000033376471 523434101 /nfs/dbraw/zinc/43/41/01/523434101.db2.gz XDWGBYCMKJVFDS-ZROIWOOFSA-N 0 1 360.409 4.876 10 30 FJEEMN Oc1c(Br)cc(Cl)cc1C=Nc1cccc2nsnc21 ZINC000252612406 570623977 /nfs/dbraw/zinc/62/39/77/570623977.db2.gz ISLXIMATEGPJRV-UHFFFAOYSA-N 0 1 368.643 4.563 10 30 FJEEMN C=CCC(O)(CC=C)c1ccc(CN(CCOC)Cc2ccccc2C)o1 ZINC000036203149 571245016 /nfs/dbraw/zinc/24/50/16/571245016.db2.gz VJJZWSMDAUIYIX-UHFFFAOYSA-N 0 1 369.505 4.576 10 30 FJEEMN CCCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000002587428 263145444 /nfs/dbraw/zinc/14/54/44/263145444.db2.gz VDSBAWPVVAVEPD-MOSHPQCFSA-N 0 1 352.463 4.587 10 30 FJEEMN CCCCCCCCCc1ccc(C[N@H+]2CC[C@@H](P(=O)([O-])O)C2)cc1 ZINC000036178370 208150376 /nfs/dbraw/zinc/15/03/76/208150376.db2.gz PRUUCTGBHIGGOH-HXUWFJFHSA-N 0 1 367.470 4.732 10 30 in-vivo FJEEMN CCCCCCCCCc1ccc(C[NH+]2CC[C@@H]([P@@](=O)([O-])O)C2)cc1 ZINC000036178370 208150381 /nfs/dbraw/zinc/15/03/81/208150381.db2.gz PRUUCTGBHIGGOH-HXUWFJFHSA-N 0 1 367.470 4.732 10 30 in-vivo FJEEMN CCCCCCCCCc1ccc(C[NH+]2CC[C@@H]([P@](=O)([O-])O)C2)cc1 ZINC000036178370 208150390 /nfs/dbraw/zinc/15/03/90/208150390.db2.gz PRUUCTGBHIGGOH-HXUWFJFHSA-N 0 1 367.470 4.732 10 30 in-vivo FJEEMN CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2cccc(C(=O)[O-])c2)cc1 ZINC000004867093 521373607 /nfs/dbraw/zinc/37/36/07/521373607.db2.gz GHPCTUUGEYOACI-LFVJCYFKSA-N 0 1 373.456 4.857 10 30 FJEEMN Cc1cc(O)c(C(=O)/C=C/c2cc3ccccc3c3ccccc23)c(=O)o1 ZINC000227173610 209371024 /nfs/dbraw/zinc/37/10/24/209371024.db2.gz WBMMUQXQFCLXQJ-ZHACJKMWSA-N 0 1 356.377 4.856 10 30 FJEEMN CN(C)c1ccc(C=[NH+][N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000033790218 522136625 /nfs/dbraw/zinc/13/66/25/522136625.db2.gz BQNMEUQHRAAWDF-JAIQZWGSSA-N 0 1 356.882 4.976 10 30 FJEEMN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000003904681 570571525 /nfs/dbraw/zinc/57/15/25/570571525.db2.gz IKLSZJQDHMPMOW-JOCHJYFZSA-N 0 1 360.457 4.850 10 30 FJEEMN C=C(C)C(O)(C(=C)C)c1ccc(CN(CCOC)Cc2ccc(C)cc2)o1 ZINC000036157178 571243850 /nfs/dbraw/zinc/24/38/50/571243850.db2.gz ALUQSIJPJLXROE-UHFFFAOYSA-N 0 1 369.505 4.576 10 30 FJEEMN Cc1ccc(/N=C2/NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1 ZINC000006190096 207133579 /nfs/dbraw/zinc/13/35/79/207133579.db2.gz BBTPZZLFGAQXKS-AWEZNQCLSA-N 0 1 365.285 4.764 10 30 FJEEMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CN(Cc1cccs1)Cc1cccs1 ZINC000020462749 120046838 /nfs/dbraw/zinc/04/68/38/120046838.db2.gz GBYPPGKXLXIXJL-OKZBNKHCSA-N 0 1 358.576 4.708 10 30 FJEEMN CCCCCCCCCc1ccc(C[NH2+]CCC[P@](=O)([O-])O)cc1 ZINC000036178275 208149401 /nfs/dbraw/zinc/14/94/01/208149401.db2.gz IYOGKTIRIRHPOH-UHFFFAOYSA-N 0 1 355.459 4.637 10 30 in-vivo FJEEMN C=CCN(Cc1ccc(C)s1)Cc1ccc2cc(NC(C)=O)ccc2n1 ZINC000055359214 518779231 /nfs/dbraw/zinc/77/92/31/518779231.db2.gz NTEBVGJQPSHRSD-UHFFFAOYSA-N 0 1 365.502 4.751 10 30 FJEEMN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000003904680 570571331 /nfs/dbraw/zinc/57/13/31/570571331.db2.gz IKLSZJQDHMPMOW-QFIPXVFZSA-N 0 1 360.457 4.850 10 30 FJEEMN CCC1([C@](O)(C#CCN(C)Cc2ccccc2)c2ccccc2)CCCC1 ZINC000096194494 571334858 /nfs/dbraw/zinc/33/48/58/571334858.db2.gz XXLBJUXYKDWFIV-VWLOTQADSA-N 0 1 361.529 4.980 10 30 FJEEMN