smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C[N@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1[NH3+] ZINC000261791936 137020505 /nfs/dbraw/zinc/02/05/05/137020505.db2.gz VBZSSYRGTBJLLT-JTQLQIEISA-N 2 1 267.333 0.851 10 5 CCBEMP CC1(C)C[N@@H+](CCn2ccc([N+](=O)[O-])n2)CC[C@@H]1[NH3+] ZINC000261791936 137020506 /nfs/dbraw/zinc/02/05/06/137020506.db2.gz VBZSSYRGTBJLLT-JTQLQIEISA-N 2 1 267.333 0.851 10 5 CCBEMP O=[N+]([O-])c1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)ccc1Cl ZINC000263217486 137060296 /nfs/dbraw/zinc/06/02/96/137060296.db2.gz LDADWCNNPUCAIJ-CABZTGNLSA-N 2 1 285.731 0.918 10 5 CCBEMP O=[N+]([O-])c1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)ccc1Cl ZINC000263217488 137060317 /nfs/dbraw/zinc/06/03/17/137060317.db2.gz LDADWCNNPUCAIJ-SKDRFNHKSA-N 2 1 285.731 0.918 10 5 CCBEMP COc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1[N+](=O)[O-] ZINC000262198025 137030659 /nfs/dbraw/zinc/03/06/59/137030659.db2.gz ZQWBCSSMQVASJD-ZYHUDNBSSA-N 2 1 281.312 0.273 10 5 CCBEMP COc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1[N+](=O)[O-] ZINC000262198023 137030509 /nfs/dbraw/zinc/03/05/09/137030509.db2.gz ZQWBCSSMQVASJD-JQWIXIFHSA-N 2 1 281.312 0.273 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000263267126 137062353 /nfs/dbraw/zinc/06/23/53/137062353.db2.gz RREZDIKFPWDCQS-ZYHUDNBSSA-N 2 1 251.286 0.265 10 5 CCBEMP CC1(C)C[N@H+](CCn2cc([N+](=O)[O-])cn2)CC[C@@H]1[NH3+] ZINC000261891388 137024482 /nfs/dbraw/zinc/02/44/82/137024482.db2.gz VPQAESRQDLDNFZ-NSHDSACASA-N 2 1 267.333 0.851 10 5 CCBEMP CC1(C)C[N@@H+](CCn2cc([N+](=O)[O-])cn2)CC[C@@H]1[NH3+] ZINC000261891388 137024483 /nfs/dbraw/zinc/02/44/83/137024483.db2.gz VPQAESRQDLDNFZ-NSHDSACASA-N 2 1 267.333 0.851 10 5 CCBEMP Cc1cc([N+](=O)[O-])ccc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263244936 137061121 /nfs/dbraw/zinc/06/11/21/137061121.db2.gz PEKOPDHSHQXXQY-DGCLKSJQSA-N 2 1 265.313 0.573 10 5 CCBEMP Cc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1[N+](=O)[O-] ZINC000263252628 137061707 /nfs/dbraw/zinc/06/17/07/137061707.db2.gz QBWONCSMSSDSHP-YPMHNXCESA-N 2 1 265.313 0.573 10 5 CCBEMP O=[N+]([O-])c1cccc(C[NH2+]CCC[NH2+]CCO)c1 ZINC000013733073 348030598 /nfs/dbraw/zinc/03/05/98/348030598.db2.gz WDRFSXGSMVSPDC-UHFFFAOYSA-N 2 1 253.302 0.656 10 5 CCBEMP O=[N+]([O-])c1ccccc1/C=C/C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263291696 137062850 /nfs/dbraw/zinc/06/28/50/137062850.db2.gz VTHGTZNKWQWLDM-CLDOCUBWSA-N 2 1 277.324 0.778 10 5 CCBEMP Cc1cc([N+](=O)[O-])ccc1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263244933 137061302 /nfs/dbraw/zinc/06/13/02/137061302.db2.gz PEKOPDHSHQXXQY-AAEUAGOBSA-N 2 1 265.313 0.573 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]CCC[NH2+]CCO)cc1 ZINC000013733061 348030543 /nfs/dbraw/zinc/03/05/43/348030543.db2.gz XUMYFTZWQQPGBY-UHFFFAOYSA-N 2 1 253.302 0.656 10 5 CCBEMP Cc1cc([N+](=O)[O-])ccc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263244938 137061278 /nfs/dbraw/zinc/06/12/78/137061278.db2.gz PEKOPDHSHQXXQY-WCQYABFASA-N 2 1 265.313 0.573 10 5 CCBEMP Cc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1[N+](=O)[O-] ZINC000263252625 137061959 /nfs/dbraw/zinc/06/19/59/137061959.db2.gz QBWONCSMSSDSHP-AAEUAGOBSA-N 2 1 265.313 0.573 10 5 CCBEMP COc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1[N+](=O)[O-] ZINC000262198022 137030761 /nfs/dbraw/zinc/03/07/61/137030761.db2.gz ZQWBCSSMQVASJD-CMPLNLGQSA-N 2 1 281.312 0.273 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1Cl ZINC000263248409 137061744 /nfs/dbraw/zinc/06/17/44/137061744.db2.gz POBZGRCZIIBWTH-JOYOIKCWSA-N 2 1 285.731 0.918 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1Cl ZINC000263248410 137061760 /nfs/dbraw/zinc/06/17/60/137061760.db2.gz POBZGRCZIIBWTH-SKDRFNHKSA-N 2 1 285.731 0.918 10 5 CCBEMP O=[N+]([O-])c1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)ccc1Cl ZINC000263217487 137060639 /nfs/dbraw/zinc/06/06/39/137060639.db2.gz LDADWCNNPUCAIJ-JOYOIKCWSA-N 2 1 285.731 0.918 10 5 CCBEMP O=[N+]([O-])c1cccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000263112171 137058488 /nfs/dbraw/zinc/05/84/88/137058488.db2.gz AJNWEERPBSERKZ-PWSUYJOCSA-N 2 1 251.286 0.265 10 5 CCBEMP O=[N+]([O-])c1ccccc1/C=C/C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263291697 137062903 /nfs/dbraw/zinc/06/29/03/137062903.db2.gz VTHGTZNKWQWLDM-FLBZCCBISA-N 2 1 277.324 0.778 10 5 CCBEMP O=[N+]([O-])c1cccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)c1 ZINC000263112168 137058285 /nfs/dbraw/zinc/05/82/85/137058285.db2.gz AJNWEERPBSERKZ-JQWIXIFHSA-N 2 1 251.286 0.265 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1Cl ZINC000263248408 137061824 /nfs/dbraw/zinc/06/18/24/137061824.db2.gz POBZGRCZIIBWTH-CABZTGNLSA-N 2 1 285.731 0.918 10 5 CCBEMP Cc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1[N+](=O)[O-] ZINC000263252626 137061734 /nfs/dbraw/zinc/06/17/34/137061734.db2.gz QBWONCSMSSDSHP-DGCLKSJQSA-N 2 1 265.313 0.573 10 5 CCBEMP O=[N+]([O-])c1cccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)c1 ZINC000263112165 137058503 /nfs/dbraw/zinc/05/85/03/137058503.db2.gz AJNWEERPBSERKZ-CMPLNLGQSA-N 2 1 251.286 0.265 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc1Cl ZINC000263248407 137061607 /nfs/dbraw/zinc/06/16/07/137061607.db2.gz POBZGRCZIIBWTH-BXKDBHETSA-N 2 1 285.731 0.918 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000263267125 137062019 /nfs/dbraw/zinc/06/20/19/137062019.db2.gz RREZDIKFPWDCQS-PWSUYJOCSA-N 2 1 251.286 0.265 10 5 CCBEMP CC1(C)C[N@H+](CCn2cc([N+](=O)[O-])cn2)CC[C@H]1[NH3+] ZINC000261891387 137024371 /nfs/dbraw/zinc/02/43/71/137024371.db2.gz VPQAESRQDLDNFZ-LLVKDONJSA-N 2 1 267.333 0.851 10 5 CCBEMP CC1(C)C[N@@H+](CCn2cc([N+](=O)[O-])cn2)CC[C@H]1[NH3+] ZINC000261891387 137024372 /nfs/dbraw/zinc/02/43/72/137024372.db2.gz VPQAESRQDLDNFZ-LLVKDONJSA-N 2 1 267.333 0.851 10 5 CCBEMP O=[N+]([O-])c1cccc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000263112173 137058218 /nfs/dbraw/zinc/05/82/18/137058218.db2.gz AJNWEERPBSERKZ-ZYHUDNBSSA-N 2 1 251.286 0.265 10 5 CCBEMP Cc1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1[N+](=O)[O-] ZINC000263252627 137061871 /nfs/dbraw/zinc/06/18/71/137061871.db2.gz QBWONCSMSSDSHP-WCQYABFASA-N 2 1 265.313 0.573 10 5 CCBEMP O=[N+]([O-])c1ccccc1/C=C/C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263291699 137062867 /nfs/dbraw/zinc/06/28/67/137062867.db2.gz VTHGTZNKWQWLDM-ZPSXMKBBSA-N 2 1 277.324 0.778 10 5 CCBEMP C[N@H+](CCN1CC[NH2+]CC1)Cc1ccc([N+](=O)[O-])o1 ZINC000071150165 176045117 /nfs/dbraw/zinc/04/51/17/176045117.db2.gz IQYHXSNVIHUWDK-UHFFFAOYSA-N 2 1 268.317 0.525 10 5 CCBEMP C[N@@H+](CCN1CC[NH2+]CC1)Cc1ccc([N+](=O)[O-])o1 ZINC000071150165 176045118 /nfs/dbraw/zinc/04/51/18/176045118.db2.gz IQYHXSNVIHUWDK-UHFFFAOYSA-N 2 1 268.317 0.525 10 5 CCBEMP COc1ccc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc1[N+](=O)[O-] ZINC000262198024 137030625 /nfs/dbraw/zinc/03/06/25/137030625.db2.gz ZQWBCSSMQVASJD-PWSUYJOCSA-N 2 1 281.312 0.273 10 5 CCBEMP O=[N+]([O-])c1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)ccc1Cl ZINC000263217485 137060596 /nfs/dbraw/zinc/06/05/96/137060596.db2.gz LDADWCNNPUCAIJ-BXKDBHETSA-N 2 1 285.731 0.918 10 5 CCBEMP C[NH+]1CCN(c2cccc([N+](=O)[O-])c2C[NH3+])CC1 ZINC000215646287 351936985 /nfs/dbraw/zinc/93/69/85/351936985.db2.gz BZIGSWSBZQIGGC-UHFFFAOYSA-N 2 1 250.302 0.805 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000263267123 137062106 /nfs/dbraw/zinc/06/21/06/137062106.db2.gz RREZDIKFPWDCQS-JQWIXIFHSA-N 2 1 251.286 0.265 10 5 CCBEMP O=[N+]([O-])c1ccccc1/C=C/C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263291698 137062960 /nfs/dbraw/zinc/06/29/60/137062960.db2.gz VTHGTZNKWQWLDM-QDFGCFFBSA-N 2 1 277.324 0.778 10 5 CCBEMP O=[N+]([O-])c1ccc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc1 ZINC000263267122 137061989 /nfs/dbraw/zinc/06/19/89/137061989.db2.gz RREZDIKFPWDCQS-CMPLNLGQSA-N 2 1 251.286 0.265 10 5 CCBEMP Cc1cc([N+](=O)[O-])ccc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263244941 137061207 /nfs/dbraw/zinc/06/12/07/137061207.db2.gz PEKOPDHSHQXXQY-YPMHNXCESA-N 2 1 265.313 0.573 10 5 CCBEMP