smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1C[N@H+]1C[C@@H](CN2CC[NH+](C)CC2)C[C@@H](C(=O)NCC[NH+](C)C)C1 ZINC000023353780 558551153 /nfs/dbraw/zinc/55/11/53/558551153.db2.gz VQWNXEIYPWLQIQ-RTBURBONSA-N 3 2 405.591 -0.217 50 0 HBAALP Cn1ccnc1C[N@@H+]1C[C@@H](CN2CC[NH+](C)CC2)C[C@@H](C(=O)NCC[NH+](C)C)C1 ZINC000023353780 558551151 /nfs/dbraw/zinc/55/11/51/558551151.db2.gz VQWNXEIYPWLQIQ-RTBURBONSA-N 3 2 405.591 -0.217 50 0 HBAALP COc1cc(CN2CC[NH+](CCO)CC2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000039364222 558820422 /nfs/dbraw/zinc/82/04/22/558820422.db2.gz QRBLXXGYYKEDFD-LJQANCHMSA-N 2 2 409.527 -0.123 50 0 HBAALP COc1cc(CN2CC[NH+](CCO)CC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000039364223 558820398 /nfs/dbraw/zinc/82/03/98/558820398.db2.gz QRBLXXGYYKEDFD-IBGZPJMESA-N 2 2 409.527 -0.123 50 0 HBAALP COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000071279505 571290376 /nfs/dbraw/zinc/29/03/76/571290376.db2.gz PFYHWAIBDPJUEH-SFHVURJKSA-N 2 2 406.527 -0.174 50 0 HBAALP COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000071279506 558762976 /nfs/dbraw/zinc/76/29/76/558762976.db2.gz PFYHWAIBDPJUEH-GOSISDBHSA-N 2 2 406.527 -0.174 50 0 HBAALP COc1ccc(OC[C@@H](O)C[NH+]2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000071280835 571290618 /nfs/dbraw/zinc/29/06/18/571290618.db2.gz VWBTZRPWVCUBKF-SFHVURJKSA-N 2 2 406.527 -0.174 50 0 HBAALP COc1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000071280837 571290657 /nfs/dbraw/zinc/29/06/57/571290657.db2.gz VWBTZRPWVCUBKF-GOSISDBHSA-N 2 2 406.527 -0.174 50 0 HBAALP CCN1CC[NH+](CCCN2CC3(CCN(C(=O)[C@@H]([NH3+])[C@@H](C)O)CC3)OC2=O)CC1 ZINC000077322454 559001487 /nfs/dbraw/zinc/00/14/87/559001487.db2.gz CSNZVNXGISGLEC-SJORKVTESA-N 2 2 411.547 -0.465 50 0 HBAALP CC(C)C[N@@H+](C)CCCN1CC2(CCN(C(=O)[C@@H]3C[NH2+]CC(=O)N3)CC2)OC1=O ZINC000077428519 559004990 /nfs/dbraw/zinc/00/49/90/559004990.db2.gz OOSOVOGCMRZLLS-INIZCTEOSA-N 2 2 409.531 -0.134 50 0 HBAALP CC(C)C[N@H+](C)CCCN1CC2(CCN(C(=O)[C@@H]3C[NH2+]CC(=O)N3)CC2)OC1=O ZINC000077428519 559004987 /nfs/dbraw/zinc/00/49/87/559004987.db2.gz OOSOVOGCMRZLLS-INIZCTEOSA-N 2 2 409.531 -0.134 50 0 HBAALP CC(C)C[N@@H+](C)CCCN1CC2(CCN(C(=O)[C@H]3C[NH2+]CC(=O)N3)CC2)OC1=O ZINC000077428524 559005078 /nfs/dbraw/zinc/00/50/78/559005078.db2.gz OOSOVOGCMRZLLS-MRXNPFEDSA-N 2 2 409.531 -0.134 50 0 HBAALP CC(C)C[N@H+](C)CCCN1CC2(CCN(C(=O)[C@H]3C[NH2+]CC(=O)N3)CC2)OC1=O ZINC000077428524 559005076 /nfs/dbraw/zinc/00/50/76/559005076.db2.gz OOSOVOGCMRZLLS-MRXNPFEDSA-N 2 2 409.531 -0.134 50 0 HBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000096132755 559095534 /nfs/dbraw/zinc/09/55/34/559095534.db2.gz MNNGOBFNDAJUDX-IAGOWNOFSA-N 2 2 404.515 -0.851 50 0 HBAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(NCc4cnn5cccnc45)n3)[C@@H]2C1 ZINC000097527351 559119042 /nfs/dbraw/zinc/11/90/42/559119042.db2.gz FRWAUECDXUKVPE-UONOGXRCSA-N 2 2 400.468 -0.293 50 0 HBAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(NCc4nnc5ccccn54)n3)[C@@H]2C1 ZINC000097797449 559122272 /nfs/dbraw/zinc/12/22/72/559122272.db2.gz ZTVAVZLKMKJQPT-QWHCGFSZSA-N 2 2 400.468 -0.293 50 0 HBAALP C[NH+](C)Cc1ccccc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000170652410 569295405 /nfs/dbraw/zinc/29/54/05/569295405.db2.gz IIOQSVDYARHRFN-UHFFFAOYSA-N 2 2 409.556 -0.002 50 0 HBAALP C[N@H+]1CC2(C[C@H]1C(=O)N1CC[NH+](C)CC1)CCN(S(=O)(=O)c1c[nH]cn1)CC2 ZINC000675011329 1069104718 /nfs/dbraw/zinc/10/47/18/1069104718.db2.gz SHVBJZKALNPXTI-HNNXBMFYSA-N 2 2 410.544 -0.341 50 0 HBAALP C[N@@H+]1CC2(C[C@H]1C(=O)N1CC[NH+](C)CC1)CCN(S(=O)(=O)c1c[nH]cn1)CC2 ZINC000675011329 1069104708 /nfs/dbraw/zinc/10/47/08/1069104708.db2.gz SHVBJZKALNPXTI-HNNXBMFYSA-N 2 2 410.544 -0.341 50 0 HBAALP C[N@H+]1CC2(C[C@@H]1C(=O)N1CC[NH+](C)CC1)CCN(S(=O)(=O)c1c[nH]cn1)CC2 ZINC000675011330 1069104773 /nfs/dbraw/zinc/10/47/73/1069104773.db2.gz SHVBJZKALNPXTI-OAHLLOKOSA-N 2 2 410.544 -0.341 50 0 HBAALP C[N@@H+]1CC2(C[C@@H]1C(=O)N1CC[NH+](C)CC1)CCN(S(=O)(=O)c1c[nH]cn1)CC2 ZINC000675011330 1069104766 /nfs/dbraw/zinc/10/47/66/1069104766.db2.gz SHVBJZKALNPXTI-OAHLLOKOSA-N 2 2 410.544 -0.341 50 0 HBAALP CC(C)[N@H+]1CCC[C@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000952979020 1071159804 /nfs/dbraw/zinc/15/98/04/1071159804.db2.gz ZBZRUGMDKOJYHT-KRWDZBQOSA-N 2 2 401.577 -0.257 50 0 HBAALP CC(C)[N@@H+]1CCC[C@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000952979020 1071159793 /nfs/dbraw/zinc/15/97/93/1071159793.db2.gz ZBZRUGMDKOJYHT-KRWDZBQOSA-N 2 2 401.577 -0.257 50 0 HBAALP CC(C)[N@H+]1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000952979041 1071160078 /nfs/dbraw/zinc/16/00/78/1071160078.db2.gz ZBZRUGMDKOJYHT-QGZVFWFLSA-N 2 2 401.577 -0.257 50 0 HBAALP CC(C)[N@@H+]1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000952979041 1071160072 /nfs/dbraw/zinc/16/00/72/1071160072.db2.gz ZBZRUGMDKOJYHT-QGZVFWFLSA-N 2 2 401.577 -0.257 50 0 HBAALP