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[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000004899779 570416313 /nfs/dbraw/zinc/41/63/13/570416313.db2.gz RBEATVHTWHTHTJ-KKUMJFAQSA-N 2 0 387.525 -0.328 10 0 GBAERP NC(=O)CN1c2ccccc2[C@]2(CC[N@H+](Cc3cc4n(n3)CC[NH2+]C4)C2)C1=O ZINC000072146934 211075566 /nfs/dbraw/zinc/07/55/66/211075566.db2.gz SPSITLOUWURBTC-HXUWFJFHSA-N 2 0 380.452 -0.038 10 0 GBAERP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)c3[nH]nc4c3C[NH2+]CC4)CC2)C1 ZINC000188798604 1073888159 /nfs/dbraw/zinc/88/81/59/1073888159.db2.gz JBOWVNHGHLZUJJ-OAHLLOKOSA-N 2 0 376.505 -0.078 10 0 GBAERP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)c3[nH]nc4c3C[NH2+]CC4)CC2)C1 ZINC000188798628 1073887833 /nfs/dbraw/zinc/88/78/33/1073887833.db2.gz JBOWVNHGHLZUJJ-HNNXBMFYSA-N 2 0 376.505 -0.078 10 0 GBAERP COCC(C)(C(=O)N1C[C@@H]2C[NH+](C)C[C@@H]2C1)C(=O)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 ZINC000192462467 1073892607 /nfs/dbraw/zinc/89/26/07/1073892607.db2.gz HVLCXKTWPUJHCF-WNKDZCFJSA-N 2 0 378.517 -0.321 10 0 GBAERP C[NH+]1C[C@H]2CN(C(=O)[C@@H]3CC(=O)C[C@@H]3C(=O)N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)C[C@H]2C1 ZINC000192482334 1073187965 /nfs/dbraw/zinc/18/79/65/1073187965.db2.gz YZCLRDWHHYAAIQ-QSCHSSRISA-N 2 0 388.512 -0.378 10 0 GBAERP C[NH+]1C[C@H]2CN(C(=O)[C@H]3CC(=O)C[C@@H]3C(=O)N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)C[C@H]2C1 ZINC000192482347 1073187992 /nfs/dbraw/zinc/18/79/92/1073187992.db2.gz YZCLRDWHHYAAIQ-HRVGUFCPSA-N 2 0 388.512 -0.378 10 0 GBAERP C[NH+]1C[C@H]2CN(C(=O)[C@@H]3CC(=O)C[C@H]3C(=O)N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)C[C@H]2C1 ZINC000192482361 1073188035 /nfs/dbraw/zinc/18/80/35/1073188035.db2.gz YZCLRDWHHYAAIQ-DEUBSTCCSA-N 2 0 388.512 -0.378 10 0 GBAERP CCN(C(=O)[C@@H]1C[C@H](OC)C[NH+]1C)C1CN(C(=O)[C@@H]2C[C@H](OC)C[N@@H+]2C)C1 ZINC000329137322 1072464865 /nfs/dbraw/zinc/46/48/65/1072464865.db2.gz RIUNFCNENVWJJW-QAETUUGQSA-N 2 0 382.505 -0.516 10 0 GBAERP C[C@H](O)C[N@@H+]1CCN(C(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629646 1072525131 /nfs/dbraw/zinc/52/51/31/1072525131.db2.gz VDBUKBNZPREEKO-BZSNNMDCSA-N 2 0 396.532 -0.387 10 0 GBAERP C[C@H](O)C[N@@H+]1CCN(C(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@H]1C ZINC000329629647 1072524618 /nfs/dbraw/zinc/52/46/18/1072524618.db2.gz VDBUKBNZPREEKO-FGTMMUONSA-N 2 0 396.532 -0.387 10 0 GBAERP C[C@H](O)C[N@@H+]1CCN(C(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)C[C@@H]1C ZINC000329629648 1072524579 /nfs/dbraw/zinc/52/45/79/1072524579.db2.gz VDBUKBNZPREEKO-OKZBNKHCSA-N 2 0 396.532 -0.387 10 0 GBAERP C[C@H](O)C[N@@H+]1CCN(C(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)C[C@H]1C ZINC000329629649 1072524661 /nfs/dbraw/zinc/52/46/61/1072524661.db2.gz VDBUKBNZPREEKO-SQNIBIBYSA-N 2 0 396.532 -0.387 10 0 GBAERP C[NH+]1C[C@H]2CN(C(=O)[C@@H]3CC[C@@H](C(=O)N4C[C@@H]5C[N@H+](C)C[C@@H]5C4)O3)C[C@H]2C1 ZINC000330296824 1073405564 /nfs/dbraw/zinc/40/55/64/1073405564.db2.gz GNSYMPSECBJWIQ-RFSXOUPVSA-N 2 0 376.501 -0.426 10 0 GBAERP C[NH+]1C[C@H]2CN(C(=O)[C@H]3CC[C@H](C(=O)N4C[C@@H]5C[N@H+](C)C[C@@H]5C4)O3)C[C@H]2C1 ZINC000330296825 1073405611 /nfs/dbraw/zinc/40/56/11/1073405611.db2.gz GNSYMPSECBJWIQ-UCIFAOBLSA-N 2 0 376.501 -0.426 10 0 GBAERP