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](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000005265162 564001690 /nfs/dbraw/zinc/00/16/90/564001690.db2.gz YSDXBEALJYWWDX-LBPRGKRZSA-N 1 2 342.786 4.607 50 5 EJBALO O=[N+]([O-])c1ccc(Cl)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000055291876 214302966 /nfs/dbraw/zinc/30/29/66/214302966.db2.gz YWAJVEJMNAILGF-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000055291876 214302968 /nfs/dbraw/zinc/30/29/68/214302968.db2.gz YWAJVEJMNAILGF-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO O=[N+]([O-])c1cc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)ccc1Cl ZINC000004986844 563919001 /nfs/dbraw/zinc/91/90/01/563919001.db2.gz UWCHZCQASKAIDB-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO O=[N+]([O-])c1cc(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)ccc1Cl ZINC000004986844 563919002 /nfs/dbraw/zinc/91/90/02/563919002.db2.gz UWCHZCQASKAIDB-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO O=[N+]([O-])c1ccc(Cn2cc[nH+]c2-c2ccc(C(F)(F)F)cc2)cc1 ZINC000000120012 563986791 /nfs/dbraw/zinc/98/67/91/563986791.db2.gz AJWKWHKWIUSWEG-UHFFFAOYSA-N 1 2 347.296 4.525 50 5 EJBALO O=[N+]([O-])c1ccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000000261919 563989717 /nfs/dbraw/zinc/98/97/17/563989717.db2.gz UEPQELNFVZPLQP-UHFFFAOYSA-N 1 2 340.342 4.611 50 5 EJBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000015452186 564063266 /nfs/dbraw/zinc/06/32/66/564063266.db2.gz QJMQRVAGEQTNTA-MRXNPFEDSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000015452186 564063267 /nfs/dbraw/zinc/06/32/67/564063267.db2.gz QJMQRVAGEQTNTA-MRXNPFEDSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1ccc(Cl)c(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)c1 ZINC000055291839 564135007 /nfs/dbraw/zinc/13/50/07/564135007.db2.gz HKFOLZLDFMJZMK-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO O=[N+]([O-])c1ccc(Cl)c(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)c1 ZINC000055291839 564135008 /nfs/dbraw/zinc/13/50/08/564135008.db2.gz HKFOLZLDFMJZMK-UHFFFAOYSA-N 1 2 346.789 4.677 50 5 EJBALO C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(-n2cc[nH+]c2)cc1 ZINC000005265172 564001718 /nfs/dbraw/zinc/00/17/18/564001718.db2.gz YSDXBEALJYWWDX-GFCCVEGCSA-N 1 2 342.786 4.607 50 5 EJBALO COc1ccc(Cc2c3ccccc3[nH+]c3ccccc32)cc1OC ZINC000096028118 564145077 /nfs/dbraw/zinc/14/50/77/564145077.db2.gz GZWDWQIROWCJKK-UHFFFAOYSA-N 1 2 329.399 4.996 50 5 EJBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cs1 ZINC000054152783 214220892 /nfs/dbraw/zinc/22/08/92/214220892.db2.gz ZNWKWILJGGWHAQ-CYBMUJFWSA-N 1 2 345.449 4.603 50 5 EJBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cs1 ZINC000054152783 214220893 /nfs/dbraw/zinc/22/08/93/214220893.db2.gz ZNWKWILJGGWHAQ-CYBMUJFWSA-N 1 2 345.449 4.603 50 5 EJBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cs1 ZINC000054152782 214220923 /nfs/dbraw/zinc/22/09/23/214220923.db2.gz ZNWKWILJGGWHAQ-ZDUSSCGKSA-N 1 2 345.449 4.603 50 5 EJBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cs1 ZINC000054152782 214220925 /nfs/dbraw/zinc/22/09/25/214220925.db2.gz ZNWKWILJGGWHAQ-ZDUSSCGKSA-N 1 2 345.449 4.603 50 5 EJBALO O=[N+]([O-])c1cccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)c1 ZINC000000548750 564022911 /nfs/dbraw/zinc/02/29/11/564022911.db2.gz HGIPCKNXXIJJFP-UHFFFAOYSA-N 1 2 340.342 4.611 50 5 EJBALO O=[N+]([O-])c1ccccc1C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000015452187 564063255 /nfs/dbraw/zinc/06/32/55/564063255.db2.gz QJMQRVAGEQTNTA-INIZCTEOSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1ccccc1C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000015452187 564063256 /nfs/dbraw/zinc/06/32/56/564063256.db2.gz QJMQRVAGEQTNTA-INIZCTEOSA-N 1 2 339.420 4.542 50 5 EJBALO CCc1c(C)[nH+]c2ccccc2c1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000096006630 564144525 /nfs/dbraw/zinc/14/45/25/564144525.db2.gz IGGUZSDHJHGVJN-UHFFFAOYSA-N 1 2 349.390 4.575 50 5 EJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000015452136 564063249 /nfs/dbraw/zinc/06/32/49/564063249.db2.gz CEGQFJXZJQMEGP-MRXNPFEDSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000015452136 564063250 /nfs/dbraw/zinc/06/32/50/564063250.db2.gz CEGQFJXZJQMEGP-MRXNPFEDSA-N 1 2 339.420 4.542 50 5 EJBALO CCCCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)[nH+]c21 ZINC000001813655 564088708 /nfs/dbraw/zinc/08/87/08/564088708.db2.gz GIPUVDVXENRQAP-UHFFFAOYSA-N 1 2 334.379 4.664 50 5 EJBALO O=[N+]([O-])c1cc(C[N@@H+]2CCCC[C@H]2c2nc3ccccc3o2)cs1 ZINC000079110790 564137944 /nfs/dbraw/zinc/13/79/44/564137944.db2.gz JXIHIASIDMRKEC-AWEZNQCLSA-N 1 2 343.408 4.525 50 5 EJBALO O=[N+]([O-])c1cc(C[N@H+]2CCCC[C@H]2c2nc3ccccc3o2)cs1 ZINC000079110790 564137945 /nfs/dbraw/zinc/13/79/45/564137945.db2.gz JXIHIASIDMRKEC-AWEZNQCLSA-N 1 2 343.408 4.525 50 5 EJBALO Cc1cc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)no1 ZINC000005165351 563998043 /nfs/dbraw/zinc/99/80/43/563998043.db2.gz LWKPZZCBSAMNQW-UHFFFAOYSA-N 1 2 346.415 4.624 50 5 EJBALO c1ccc2c(c1)[nH+]c1ccccc1c2-c1ccc(N2CCOCC2)cc1 ZINC000005336988 564002735 /nfs/dbraw/zinc/00/27/35/564002735.db2.gz OFFULTFLHAEDGB-UHFFFAOYSA-N 1 2 340.426 4.892 50 5 EJBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c1 ZINC000015452137 564063233 /nfs/dbraw/zinc/06/32/33/564063233.db2.gz CEGQFJXZJQMEGP-INIZCTEOSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c1 ZINC000015452137 564063234 /nfs/dbraw/zinc/06/32/34/564063234.db2.gz CEGQFJXZJQMEGP-INIZCTEOSA-N 1 2 339.420 4.542 50 5 EJBALO O=[N+]([O-])c1ccc(Nc2ccc([NH+]3CCCCC3)cc2)c(Cl)c1 ZINC000015554097 564068061 /nfs/dbraw/zinc/06/80/61/564068061.db2.gz GGJPTWYCQIKOLM-UHFFFAOYSA-N 1 2 331.803 4.982 50 5 EJBALO O=[N+]([O-])c1cc(C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3o2)cs1 ZINC000079110794 564137951 /nfs/dbraw/zinc/13/79/51/564137951.db2.gz JXIHIASIDMRKEC-CQSZACIVSA-N 1 2 343.408 4.525 50 5 EJBALO O=[N+]([O-])c1cc(C[N@H+]2CCCC[C@@H]2c2nc3ccccc3o2)cs1 ZINC000079110794 564137952 /nfs/dbraw/zinc/13/79/52/564137952.db2.gz JXIHIASIDMRKEC-CQSZACIVSA-N 1 2 343.408 4.525 50 5 EJBALO CC(C)(C)C(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000004246582 564161241 /nfs/dbraw/zinc/16/12/41/564161241.db2.gz YQYJNGKHNGBSCR-UHFFFAOYSA-N 1 2 349.459 4.743 50 5 EJBALO