smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@@H]([NH3+])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000072200903 384814629 /nfs/dbraw/zinc/81/46/29/384814629.db2.gz XDNPGEIZDGFBCP-SSDOTTSWSA-N 2 2 215.640 1.207 10 5 BDBELP CC[N@@H+]1CC[C@@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000336889496 170011851 /nfs/dbraw/zinc/01/18/51/170011851.db2.gz GFLCSXFIPYVWLE-GFCCVEGCSA-N 2 2 249.314 1.779 10 5 BDBELP CC[N@H+]1CC[C@@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000336889496 170011852 /nfs/dbraw/zinc/01/18/52/170011852.db2.gz GFLCSXFIPYVWLE-GFCCVEGCSA-N 2 2 249.314 1.779 10 5 BDBELP C[C@@H](c1ccc([N+](=O)[O-])cc1)[N@@H+]1CCC[NH2+]CC1 ZINC000038087043 176016651 /nfs/dbraw/zinc/01/66/51/176016651.db2.gz ADCNPUARXACKGZ-NSHDSACASA-N 2 2 249.314 1.951 10 5 BDBELP C[C@@H](c1ccc([N+](=O)[O-])cc1)[N@H+]1CCC[NH2+]CC1 ZINC000038087043 176016653 /nfs/dbraw/zinc/01/66/53/176016653.db2.gz ADCNPUARXACKGZ-NSHDSACASA-N 2 2 249.314 1.951 10 5 BDBELP [NH3+]CCC[C@H]([NH3+])c1cc(O)ccc1[N+](=O)[O-] ZINC000575437964 387112905 /nfs/dbraw/zinc/11/29/05/387112905.db2.gz CBCQZTUXJZQDTD-VIFPVBQESA-N 2 2 225.248 1.039 10 5 BDBELP [NH3+]CCC[C@@H]([NH3+])c1ccc(O)c([N+](=O)[O-])c1 ZINC000575438745 387119666 /nfs/dbraw/zinc/11/96/66/387119666.db2.gz GZQYPXOAZHCAGH-MRVPVSSYSA-N 2 2 225.248 1.039 10 5 BDBELP [NH3+]C[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1Cl ZINC000072200909 384814491 /nfs/dbraw/zinc/81/44/91/384814491.db2.gz VASYXGOPXPDHHB-MRVPVSSYSA-N 2 2 215.640 1.207 10 5 BDBELP Cc1ccc(-n2cc[nH+]c2CC[NH3+])c([N+](=O)[O-])c1 ZINC000052304447 178347627 /nfs/dbraw/zinc/34/76/27/178347627.db2.gz DPQREVAMGVZJKR-UHFFFAOYSA-N 2 2 246.270 1.590 10 5 BDBELP [NH3+]CCC[C@@H]([NH3+])c1cc(O)ccc1[N+](=O)[O-] ZINC000575438079 387113398 /nfs/dbraw/zinc/11/33/98/387113398.db2.gz CBCQZTUXJZQDTD-SECBINFHSA-N 2 2 225.248 1.039 10 5 BDBELP C[N@@H+]1CC[C@H](C[NH2+]Cc2ccccc2[N+](=O)[O-])C1 ZINC000037655379 173146865 /nfs/dbraw/zinc/14/68/65/173146865.db2.gz IREDZSGKNZXDKM-LLVKDONJSA-N 2 2 249.314 1.636 10 5 BDBELP C[N@H+]1CC[C@H](C[NH2+]Cc2ccccc2[N+](=O)[O-])C1 ZINC000037655379 173146867 /nfs/dbraw/zinc/14/68/67/173146867.db2.gz IREDZSGKNZXDKM-LLVKDONJSA-N 2 2 249.314 1.636 10 5 BDBELP [NH3+]C[C@H]([NH3+])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000072200904 384815003 /nfs/dbraw/zinc/81/50/03/384815003.db2.gz XDNPGEIZDGFBCP-ZETCQYMHSA-N 2 2 215.640 1.207 10 5 BDBELP C[C@H](c1ccc([N+](=O)[O-])cc1)[N@@H+]1CCC[NH2+]CC1 ZINC000038087044 177034920 /nfs/dbraw/zinc/03/49/20/177034920.db2.gz ADCNPUARXACKGZ-LLVKDONJSA-N 2 2 249.314 1.951 10 5 BDBELP C[C@H](c1ccc([N+](=O)[O-])cc1)[N@H+]1CCC[NH2+]CC1 ZINC000038087044 177034922 /nfs/dbraw/zinc/03/49/22/177034922.db2.gz ADCNPUARXACKGZ-LLVKDONJSA-N 2 2 249.314 1.951 10 5 BDBELP O=[N+]([O-])c1ccc(C[NH2+]CCc2c[nH]c[nH+]2)cc1 ZINC000045946301 343013145 /nfs/dbraw/zinc/01/31/45/343013145.db2.gz OZCLABNFZKPLPK-UHFFFAOYSA-N 2 2 246.270 1.650 10 5 BDBELP O=[N+]([O-])c1ccc(C[NH2+]CCc2c[nH+]c[nH]2)cc1 ZINC000045946301 343013147 /nfs/dbraw/zinc/01/31/47/343013147.db2.gz OZCLABNFZKPLPK-UHFFFAOYSA-N 2 2 246.270 1.650 10 5 BDBELP Nc1[nH]c2c3[nH]c(N)[nH+]c3c3ccccc3c2[nH+]1 ZINC000584630601 358300590 /nfs/dbraw/zinc/30/05/90/358300590.db2.gz BMHXWTRZSSBVBN-UHFFFAOYSA-N 2 2 238.254 1.418 10 5 BDBELP CC[N@@H+]1CC[C@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000336889497 170020674 /nfs/dbraw/zinc/02/06/74/170020674.db2.gz GFLCSXFIPYVWLE-LBPRGKRZSA-N 2 2 249.314 1.779 10 5 BDBELP CC[N@H+]1CC[C@H]([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 ZINC000336889497 170020676 /nfs/dbraw/zinc/02/06/76/170020676.db2.gz GFLCSXFIPYVWLE-LBPRGKRZSA-N 2 2 249.314 1.779 10 5 BDBELP O=[N+]([O-])c1cccc(C[NH2+]CCc2c[nH]c[nH+]2)c1 ZINC000045946312 343013448 /nfs/dbraw/zinc/01/34/48/343013448.db2.gz MUVGMHCPHAJZDV-UHFFFAOYSA-N 2 2 246.270 1.650 10 5 BDBELP O=[N+]([O-])c1cccc(C[NH2+]CCc2c[nH+]c[nH]2)c1 ZINC000045946312 343013450 /nfs/dbraw/zinc/01/34/50/343013450.db2.gz MUVGMHCPHAJZDV-UHFFFAOYSA-N 2 2 246.270 1.650 10 5 BDBELP [NH3+]C[C@H]([NH3+])c1cc(Cl)ccc1[N+](=O)[O-] ZINC000072200906 384815910 /nfs/dbraw/zinc/81/59/10/384815910.db2.gz XXJIRSVYSKGDPF-ZETCQYMHSA-N 2 2 215.640 1.207 10 5 BDBELP [NH3+]C[C@H]([NH3+])c1cc([N+](=O)[O-])ccc1Cl ZINC000072200910 384815157 /nfs/dbraw/zinc/81/51/57/384815157.db2.gz VASYXGOPXPDHHB-QMMMGPOBSA-N 2 2 215.640 1.207 10 5 BDBELP [NH3+]C[C@@H]([NH3+])c1cc(Cl)ccc1[N+](=O)[O-] ZINC000072200905 384815763 /nfs/dbraw/zinc/81/57/63/384815763.db2.gz XXJIRSVYSKGDPF-SSDOTTSWSA-N 2 2 215.640 1.207 10 5 BDBELP [NH3+]CCC[C@H]([NH3+])c1ccc(O)c([N+](=O)[O-])c1 ZINC000575439557 388629413 /nfs/dbraw/zinc/62/94/13/388629413.db2.gz GZQYPXOAZHCAGH-QMMMGPOBSA-N 2 2 225.248 1.039 10 5 BDBELP C[NH+]1CCC([NH2+]Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000037256059 172996318 /nfs/dbraw/zinc/99/63/18/172996318.db2.gz LBFVEUYYSXTUPH-UHFFFAOYSA-N 2 2 239.275 1.372 10 5 BDBELP CC[N@@H+]1CC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000328460249 170013335 /nfs/dbraw/zinc/01/33/35/170013335.db2.gz GXDFMBBZMZIQHH-GFCCVEGCSA-N 2 2 249.314 1.779 10 5 BDBELP CC[N@H+]1CC[C@@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000328460249 170013337 /nfs/dbraw/zinc/01/33/37/170013337.db2.gz GXDFMBBZMZIQHH-GFCCVEGCSA-N 2 2 249.314 1.779 10 5 BDBELP CC[N@@H+]1CC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000328460250 170021593 /nfs/dbraw/zinc/02/15/93/170021593.db2.gz GXDFMBBZMZIQHH-LBPRGKRZSA-N 2 2 249.314 1.779 10 5 BDBELP CC[N@H+]1CC[C@H]([NH2+]Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000328460250 170021594 /nfs/dbraw/zinc/02/15/94/170021594.db2.gz GXDFMBBZMZIQHH-LBPRGKRZSA-N 2 2 249.314 1.779 10 5 BDBELP Cc1ccc(-n2cc[nH+]c2CC[NH3+])cc1[N+](=O)[O-] ZINC000061701652 178346866 /nfs/dbraw/zinc/34/68/66/178346866.db2.gz YULNIMAJBVSSEE-UHFFFAOYSA-N 2 2 246.270 1.590 10 5 BDBELP C[N@@H+]1CC[C@@H](C[NH2+]Cc2ccccc2[N+](=O)[O-])C1 ZINC000037655380 173117168 /nfs/dbraw/zinc/11/71/68/173117168.db2.gz IREDZSGKNZXDKM-NSHDSACASA-N 2 2 249.314 1.636 10 5 BDBELP C[N@H+]1CC[C@@H](C[NH2+]Cc2ccccc2[N+](=O)[O-])C1 ZINC000037655380 173117169 /nfs/dbraw/zinc/11/71/69/173117169.db2.gz IREDZSGKNZXDKM-NSHDSACASA-N 2 2 249.314 1.636 10 5 BDBELP