smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004534307 552464184 /nfs/dbraw/zinc/46/41/84/552464184.db2.gz QQVNCBCBFNWLJX-IARZGTGTSA-N 1 0 644.733 2.463 40 5 KEBBRO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000026781502 553821190 /nfs/dbraw/zinc/82/11/90/553821190.db2.gz XWTZRHAEFQVXFF-OAQYLSRUSA-N 1 0 504.543 2.402 40 5 KEBBRO O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000026781504 553821292 /nfs/dbraw/zinc/82/12/92/553821292.db2.gz XWTZRHAEFQVXFF-NRFANRHFSA-N 1 0 504.543 2.402 40 5 KEBBRO Nc1ccccc1C(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788489 553639526 /nfs/dbraw/zinc/63/95/26/553639526.db2.gz PYDKOXBAMHOEAF-SDHOMARFSA-N 1 0 579.658 2.025 40 5 KEBBRO CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000071788493 553639504 /nfs/dbraw/zinc/63/95/04/553639504.db2.gz XSIDFCCDJZVMCK-MQGJPIDWSA-N 1 0 534.658 2.083 40 5 KEBBRO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103522457 555427291 /nfs/dbraw/zinc/42/72/91/555427291.db2.gz UTOXIFKEGRUGKK-OMKFPNQOSA-N 1 0 532.340 2.401 40 5 KEBBRO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]31)C(=O)N2 ZINC000103522462 555427194 /nfs/dbraw/zinc/42/71/94/555427194.db2.gz UTOXIFKEGRUGKK-ZFTZODIFSA-N 1 0 532.340 2.401 40 5 KEBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000105303280 571392759 /nfs/dbraw/zinc/39/27/59/571392759.db2.gz SGXDAARUGDNCBN-UHFFFAOYSA-N 1 0 542.618 2.097 40 5 KEBBRO O=S(=O)(c1cc2c(n[n+]3c4cc(S(=O)(=O)N5CCCCC5)cc(S(=O)(=O)N5CCCCC5)c4[nH]n23)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1 ZINC000150432118 571493844 /nfs/dbraw/zinc/49/38/44/571493844.db2.gz ADYAAZCULNBELT-UHFFFAOYSA-N 1 0 798.028 2.253 40 5 KEBBRO CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000261159909 572103087 /nfs/dbraw/zinc/10/30/87/572103087.db2.gz QQVNCBCBFNWLJX-PKTNWEFCSA-N 1 0 644.733 2.463 40 5 KEBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000408574593 572259786 /nfs/dbraw/zinc/25/97/86/572259786.db2.gz SLBAOFZXWDHSQE-UHFFFAOYSA-N 1 0 542.618 2.097 40 5 KEBBRO CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CC[NH+](C)CC4)c(=O)n32)cc1OCC ZINC000408937578 1066394197 /nfs/dbraw/zinc/39/41/97/1066394197.db2.gz GXDDEENTHHIXMN-IEMMCJMXSA-N 1 0 607.689 2.476 40 5 KEBBRO CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CC[NH+](C)CC4)c(=O)n32)cc1OCC ZINC000408937580 1066209406 /nfs/dbraw/zinc/20/94/06/1066209406.db2.gz GXDDEENTHHIXMN-NLXUKWATSA-N 1 0 607.689 2.476 40 5 KEBBRO CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CC[NH+](C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC ZINC000408956790 1066395559 /nfs/dbraw/zinc/39/55/59/1066395559.db2.gz ZQGKBMKLEKAKBF-IEMMCJMXSA-N 1 0 607.689 2.476 40 5 KEBBRO CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CC[NH+](C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC ZINC000408956794 1066395507 /nfs/dbraw/zinc/39/55/07/1066395507.db2.gz ZQGKBMKLEKAKBF-NLXUKWATSA-N 1 0 607.689 2.476 40 5 KEBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035111 1066211643 /nfs/dbraw/zinc/21/16/43/1066211643.db2.gz IVISCWHXEKYONG-FWESEHMYSA-N 1 0 679.752 2.409 40 5 KEBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035113 1066211705 /nfs/dbraw/zinc/21/17/05/1066211705.db2.gz IVISCWHXEKYONG-OINPTKSXSA-N 1 0 679.752 2.409 40 5 KEBBRO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)sc2=N1 ZINC000409040237 1066400685 /nfs/dbraw/zinc/40/06/85/1066400685.db2.gz HOXJRWPJRNBUDR-IVNHJSRESA-N 1 0 547.637 2.458 40 5 KEBBRO CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)sc2=N1 ZINC000409040248 1066211677 /nfs/dbraw/zinc/21/16/77/1066211677.db2.gz HOXJRWPJRNBUDR-PBMMVTTKSA-N 1 0 547.637 2.458 40 5 KEBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048884 1066400618 /nfs/dbraw/zinc/40/06/18/1066400618.db2.gz PIOPFTJVICUZIK-FWESEHMYSA-N 1 0 679.752 2.409 40 5 KEBBRO CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409048887 1066400750 /nfs/dbraw/zinc/40/07/50/1066400750.db2.gz PIOPFTJVICUZIK-OINPTKSXSA-N 1 0 679.752 2.409 40 5 KEBBRO CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])sc2=N1 ZINC000409050205 1066401508 /nfs/dbraw/zinc/40/15/08/1066401508.db2.gz SNLZUGSLDAQUCL-IVNHJSRESA-N 1 0 547.637 2.458 40 5 KEBBRO CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(N4CC[NH+](C)CC4)ccc3[N+](=O)[O-])sc2=N1 ZINC000409050206 1066212412 /nfs/dbraw/zinc/21/24/12/1066212412.db2.gz SNLZUGSLDAQUCL-PBMMVTTKSA-N 1 0 547.637 2.458 40 5 KEBBRO CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000642887516 1066358305 /nfs/dbraw/zinc/35/83/05/1066358305.db2.gz XSIDFCCDJZVMCK-MNAPGUCWSA-N 1 0 534.658 2.083 40 5 KEBBRO CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000642887517 1066358236 /nfs/dbraw/zinc/35/82/36/1066358236.db2.gz XSIDFCCDJZVMCK-MVWVFHAYSA-N 1 0 534.658 2.083 40 5 KEBBRO CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000642887518 1066358402 /nfs/dbraw/zinc/35/84/02/1066358402.db2.gz XSIDFCCDJZVMCK-YCZSINBZSA-N 1 0 534.658 2.083 40 5 KEBBRO