smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1ccco1)[N@H+](C)Cc1cccn1-c1cc[nH+]cc1 ZINC000072397957 176395543 /nfs/dbraw/zinc/39/55/43/176395543.db2.gz SWEZNQJICSXDKR-AWEZNQCLSA-N 2 1 281.359 3.658 40 0 CHABMP C[C@@H](c1ccco1)[N@@H+](C)Cc1cccn1-c1cc[nH+]cc1 ZINC000072397957 176395544 /nfs/dbraw/zinc/39/55/44/176395544.db2.gz SWEZNQJICSXDKR-AWEZNQCLSA-N 2 1 281.359 3.658 40 0 CHABMP CC(C)C[N@@H+]1CCC[C@]2(CC[NH+](Cc3ccsc3)C2)C1 ZINC000096215263 567910087 /nfs/dbraw/zinc/91/00/87/567910087.db2.gz DTEUEBSEHFELKS-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[N@H+]1CCC[C@]2(CC[NH+](Cc3ccsc3)C2)C1 ZINC000096215263 567910088 /nfs/dbraw/zinc/91/00/88/567910088.db2.gz DTEUEBSEHFELKS-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@]2(CC[N@H+](Cc3ccsc3)C2)C1 ZINC000096215263 567910089 /nfs/dbraw/zinc/91/00/89/567910089.db2.gz DTEUEBSEHFELKS-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@]2(CC[N@@H+](Cc3ccsc3)C2)C1 ZINC000096215263 567910090 /nfs/dbraw/zinc/91/00/90/567910090.db2.gz DTEUEBSEHFELKS-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP C[NH2+]CCC[C@@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000002042606 570384146 /nfs/dbraw/zinc/38/41/46/570384146.db2.gz DVZMCGNRHJEGHP-LLVKDONJSA-N 2 1 277.799 3.688 40 0 CHABMP C[C@@H]1CC[C@H](C)[NH+]1CCCC[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000006488382 170205453 /nfs/dbraw/zinc/20/54/53/170205453.db2.gz KQJBXZGQUIZKMR-GEEKYZPCSA-N 2 1 252.446 3.512 40 0 CHABMP CC(C)(C)[NH+]1Cc2ccc3c(c2C1)C[N@@H+](C(C)(C)C)C3 ZINC000071256551 176095461 /nfs/dbraw/zinc/09/54/61/176095461.db2.gz XBVLQMVMFSPGES-UHFFFAOYSA-N 2 1 272.436 3.915 40 0 CHABMP CC[N@@H+](CCCCC[NH+](C)C)Cc1cc2ccccc2o1 ZINC000003154921 567163018 /nfs/dbraw/zinc/16/30/18/567163018.db2.gz NBSBWIMTXRSXFJ-UHFFFAOYSA-N 2 1 288.435 3.987 40 0 CHABMP CC(C)C[N@@H+]1CCC[C@@]2(CC[NH+](Cc3ccsc3)C2)C1 ZINC000096215264 567910143 /nfs/dbraw/zinc/91/01/43/567910143.db2.gz DTEUEBSEHFELKS-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[N@H+]1CCC[C@@]2(CC[NH+](Cc3ccsc3)C2)C1 ZINC000096215264 567910144 /nfs/dbraw/zinc/91/01/44/567910144.db2.gz DTEUEBSEHFELKS-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@@]2(CC[N@H+](Cc3ccsc3)C2)C1 ZINC000096215264 567910145 /nfs/dbraw/zinc/91/01/45/567910145.db2.gz DTEUEBSEHFELKS-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@@]2(CC[N@@H+](Cc3ccsc3)C2)C1 ZINC000096215264 567910146 /nfs/dbraw/zinc/91/01/46/567910146.db2.gz DTEUEBSEHFELKS-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC[NH+]1CCC(Nc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000001683345 567937318 /nfs/dbraw/zinc/93/73/18/567937318.db2.gz IZTXOLYDQAZEMI-UHFFFAOYSA-N 2 1 289.810 3.784 40 0 CHABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3cccs3)C[C@@H]21 ZINC000096058308 185078807 /nfs/dbraw/zinc/07/88/07/185078807.db2.gz CAEWSVAAPWBPMF-BZSNNMDCSA-N 2 1 298.455 3.580 40 0 CHABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3cccs3)C[C@@H]21 ZINC000096058308 185078808 /nfs/dbraw/zinc/07/88/08/185078808.db2.gz CAEWSVAAPWBPMF-BZSNNMDCSA-N 2 1 298.455 3.580 40 0 CHABMP CC[NH+](CC)CCC[C@H](C)[N@@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000001676243 567841137 /nfs/dbraw/zinc/84/11/37/567841137.db2.gz BYMCWUJUHHZIBS-YESZJQIVSA-N 2 1 266.473 3.619 40 0 CHABMP C[NH+](C)CCC[NH+]1CCC2(CC1)CCC(C)(C)CC2 ZINC000001680249 567841356 /nfs/dbraw/zinc/84/13/56/567841356.db2.gz YJDQGKDHWFUIGT-UHFFFAOYSA-N 2 1 266.473 3.621 40 0 CHABMP C[C@@H]([NH2+]CCN[C@@H](C)c1ccccc1)c1ccccc1 ZINC000023476859 567882108 /nfs/dbraw/zinc/88/21/08/567882108.db2.gz LVJYSFUNASCGCN-IYBDPMFKSA-N 2 1 268.404 3.688 40 0 CHABMP Cc1ccc(C[NH+]2CCC3(CCCC[N@@H+]3C)CC2)s1 ZINC000096051196 185074593 /nfs/dbraw/zinc/07/45/93/185074593.db2.gz LMVPZWYVKMSTQB-UHFFFAOYSA-N 2 1 278.465 3.507 40 0 CHABMP C[NH2+]CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000001596762 169721819 /nfs/dbraw/zinc/72/18/19/169721819.db2.gz DVZMCGNRHJEGHP-NSHDSACASA-N 2 1 277.799 3.688 40 0 CHABMP C[NH+](C)CCCN1c2ccccc2Sc2c[nH+]ccc21 ZINC000001579079 567838262 /nfs/dbraw/zinc/83/82/62/567838262.db2.gz PKUROYWZWHYCHD-UHFFFAOYSA-N 2 1 285.416 3.636 40 0 in-vitro CHABMP CC(C)[NH2+]CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001706241 567842065 /nfs/dbraw/zinc/84/20/65/567842065.db2.gz XSEQDLPSDCETSK-UHFFFAOYSA-N 2 1 277.799 3.688 40 0 CHABMP C[C@H](c1ccco1)[N@H+](C)Cc1cccn1-c1cc[nH+]cc1 ZINC000072397958 176395663 /nfs/dbraw/zinc/39/56/63/176395663.db2.gz SWEZNQJICSXDKR-CQSZACIVSA-N 2 1 281.359 3.658 40 0 CHABMP C[C@H](c1ccco1)[N@@H+](C)Cc1cccn1-c1cc[nH+]cc1 ZINC000072397958 176395665 /nfs/dbraw/zinc/39/56/65/176395665.db2.gz SWEZNQJICSXDKR-CQSZACIVSA-N 2 1 281.359 3.658 40 0 CHABMP C[C@@H]1CC[C@@H](C)[NH+]1CCCC[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000004721815 170005612 /nfs/dbraw/zinc/00/56/12/170005612.db2.gz KQJBXZGQUIZKMR-FPCVCCKLSA-N 2 1 252.446 3.512 40 0 CHABMP C[C@@H]1CC[C@H](C)[N@@H+]1CCCC[NH+]1[C@@H](C)CC[C@@H]1C ZINC000004721814 170005752 /nfs/dbraw/zinc/00/57/52/170005752.db2.gz KQJBXZGQUIZKMR-YHUYYLMFSA-N 2 1 252.446 3.512 40 0 CHABMP [NH3+]CCCCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000028824114 566933222 /nfs/dbraw/zinc/93/32/22/566933222.db2.gz MCNLIIMMRZOMFX-UHFFFAOYSA-N 2 1 277.799 3.819 40 0 CHABMP CC(C)C[NH2+]CCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001706242 567842048 /nfs/dbraw/zinc/84/20/48/567842048.db2.gz VPQZVXHFPVTVSO-UHFFFAOYSA-N 2 1 291.826 3.936 40 0 CHABMP CCC[N@@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000013992642 570285194 /nfs/dbraw/zinc/28/51/94/570285194.db2.gz PMKJORXNYKOQLX-UHFFFAOYSA-N 2 1 289.467 3.603 40 0 CHABMP Cc1[nH+]c([C@H]2CC[N@H+](Cc3ccccc3)C2)c2ccccn12 ZINC000019240706 567877394 /nfs/dbraw/zinc/87/73/94/567877394.db2.gz CUIGKZXKLSJFLD-KRWDZBQOSA-N 2 1 291.398 3.632 40 0 CHABMP Cc1[nH+]c([C@H]2CC[N@@H+](Cc3ccccc3)C2)c2ccccn12 ZINC000019240706 567877396 /nfs/dbraw/zinc/87/73/96/567877396.db2.gz CUIGKZXKLSJFLD-KRWDZBQOSA-N 2 1 291.398 3.632 40 0 CHABMP CCCC[N@H+]1CCC[C@H]1CCC[NH2+]Cc1ccccc1 ZINC000218329930 567182925 /nfs/dbraw/zinc/18/29/25/567182925.db2.gz YUMBEQTZFVWICQ-GOSISDBHSA-N 2 1 274.452 3.821 40 0 CHABMP CC(C)C[N@@H+]1CCC[C@]2(CC[NH+](Cc3cccs3)C2)C1 ZINC000096215257 567910184 /nfs/dbraw/zinc/91/01/84/567910184.db2.gz WKNRVMJQSOEODR-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[N@H+]1CCC[C@]2(CC[NH+](Cc3cccs3)C2)C1 ZINC000096215257 567910185 /nfs/dbraw/zinc/91/01/85/567910185.db2.gz WKNRVMJQSOEODR-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@]2(CC[N@H+](Cc3cccs3)C2)C1 ZINC000096215257 567910187 /nfs/dbraw/zinc/91/01/87/567910187.db2.gz WKNRVMJQSOEODR-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@]2(CC[N@@H+](Cc3cccs3)C2)C1 ZINC000096215257 567910188 /nfs/dbraw/zinc/91/01/88/567910188.db2.gz WKNRVMJQSOEODR-KRWDZBQOSA-N 2 1 292.492 3.692 40 0 CHABMP C[NH+](C)CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001729567 567937491 /nfs/dbraw/zinc/93/74/91/567937491.db2.gz REEWIYAPXQFEEW-UHFFFAOYSA-N 2 1 277.799 3.642 40 0 CHABMP CC(C)C1CCC2(CC1)CC[NH+](CCC[NH+](C)C)CC2 ZINC000001667787 567840861 /nfs/dbraw/zinc/84/08/61/567840861.db2.gz FMRAXIRZCYGJPT-UHFFFAOYSA-N 2 1 280.500 3.867 40 0 CHABMP CCCC[NH2+]CCC[NH+](CCCC)CCC[NH2+]CCCC ZINC000004691835 567859315 /nfs/dbraw/zinc/85/93/15/567859315.db2.gz OHJUOEZWCWIELS-UHFFFAOYSA-N 3 1 299.547 3.648 40 0 CHABMP Cc1[nH+]c([C@@H]2CC[N@H+](Cc3ccccc3)C2)c2ccccn12 ZINC000019240705 567877307 /nfs/dbraw/zinc/87/73/07/567877307.db2.gz CUIGKZXKLSJFLD-QGZVFWFLSA-N 2 1 291.398 3.632 40 0 CHABMP Cc1[nH+]c([C@@H]2CC[N@@H+](Cc3ccccc3)C2)c2ccccn12 ZINC000019240705 567877308 /nfs/dbraw/zinc/87/73/08/567877308.db2.gz CUIGKZXKLSJFLD-QGZVFWFLSA-N 2 1 291.398 3.632 40 0 CHABMP CC[NH+](CC)CCC[C@@H](C)[N@@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000004802674 170019096 /nfs/dbraw/zinc/01/90/96/170019096.db2.gz BYMCWUJUHHZIBS-ZACQAIPSSA-N 2 1 266.473 3.619 40 0 CHABMP [NH3+]CCNc1cc[nH+]c2c(Sc3ccccc3)cccc12 ZINC000222683393 534637243 /nfs/dbraw/zinc/63/72/43/534637243.db2.gz QHKZFAYXFGJOKE-UHFFFAOYSA-N 2 1 295.411 3.757 40 0 CHABMP CC(C)C[N@@H+]1CCC[C@@]2(CC[NH+](Cc3cccs3)C2)C1 ZINC000096215260 567910031 /nfs/dbraw/zinc/91/00/31/567910031.db2.gz WKNRVMJQSOEODR-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[N@H+]1CCC[C@@]2(CC[NH+](Cc3cccs3)C2)C1 ZINC000096215260 567910033 /nfs/dbraw/zinc/91/00/33/567910033.db2.gz WKNRVMJQSOEODR-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@@]2(CC[N@H+](Cc3cccs3)C2)C1 ZINC000096215260 567910034 /nfs/dbraw/zinc/91/00/34/567910034.db2.gz WKNRVMJQSOEODR-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP CC(C)C[NH+]1CCC[C@@]2(CC[N@@H+](Cc3cccs3)C2)C1 ZINC000096215260 567910035 /nfs/dbraw/zinc/91/00/35/567910035.db2.gz WKNRVMJQSOEODR-QGZVFWFLSA-N 2 1 292.492 3.692 40 0 CHABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](Cc3ccsc3)C[C@@H]21 ZINC000096058309 185078470 /nfs/dbraw/zinc/07/84/70/185078470.db2.gz PGRQITFCFUKSNX-BZSNNMDCSA-N 2 1 298.455 3.580 40 0 CHABMP C[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](Cc3ccsc3)C[C@@H]21 ZINC000096058309 185078472 /nfs/dbraw/zinc/07/84/72/185078472.db2.gz PGRQITFCFUKSNX-BZSNNMDCSA-N 2 1 298.455 3.580 40 0 CHABMP CC(C)[N@@H+](C)[C@H]1c2ccccc2[C@@H]2C[NH+](CC3CC3)C[C@@H]21 ZINC000096058333 185078998 /nfs/dbraw/zinc/07/89/98/185078998.db2.gz YUNIKDZJGSHJDL-FHWLQOOXSA-N 2 1 284.447 3.507 40 0 CHABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@@H+](CC3CC3)C[C@@H]21 ZINC000096058333 185079001 /nfs/dbraw/zinc/07/90/01/185079001.db2.gz YUNIKDZJGSHJDL-FHWLQOOXSA-N 2 1 284.447 3.507 40 0 CHABMP CC(C)[NH+](C)[C@H]1c2ccccc2[C@@H]2C[N@H+](CC3CC3)C[C@@H]21 ZINC000096058333 185079003 /nfs/dbraw/zinc/07/90/03/185079003.db2.gz YUNIKDZJGSHJDL-FHWLQOOXSA-N 2 1 284.447 3.507 40 0 CHABMP CCCC[N@H+]1CCC[C@@H]1CCC[NH2+]Cc1ccccc1 ZINC000218329857 567182441 /nfs/dbraw/zinc/18/24/41/567182441.db2.gz YUMBEQTZFVWICQ-SFHVURJKSA-N 2 1 274.452 3.821 40 0 CHABMP CCC[N@@H+](Cc1ccccn1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000013992614 570285179 /nfs/dbraw/zinc/28/51/79/570285179.db2.gz BWEUCAXTFZFMEE-UHFFFAOYSA-N 2 1 289.467 3.603 40 0 CHABMP Cc1cc(NCC[NH3+])c2cccc(Oc3ccccc3)c2[nH+]1 ZINC000222692925 567948859 /nfs/dbraw/zinc/94/88/59/567948859.db2.gz OWXDRQPIFVSKQV-UHFFFAOYSA-N 2 1 293.370 3.706 40 0 CHABMP