smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(CN2CC[C@H]3CN(c4ccc5ccc6ccc(Cl)nc6c5n4)C[C@@H]3C2)cn1 ZINC001164774083 721140483 /nfs/dbraw/zinc/14/04/83/721140483.db2.gz ZUPXZZDSLYIVMJ-PMACEKPBSA-N 0 3 432.959 4.128 20 5 IIBDHN O=[N+]([O-])c1ccc2ccc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)nc2c1 ZINC001164907950 721698266 /nfs/dbraw/zinc/69/82/66/721698266.db2.gz XEAWNBOYKDAVCE-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1cccc2nc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)ccc21 ZINC001164908381 721701418 /nfs/dbraw/zinc/70/14/18/721701418.db2.gz YTQRWSFQRLXJSI-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN c1cnc2c(c1)ccc1ccc(N3CCC4(CC3)COCCN(Cc3ccncc3)C4)nc12 ZINC001164961940 722053865 /nfs/dbraw/zinc/05/38/65/722053865.db2.gz ZLUUKOPWSMHYOO-UHFFFAOYSA-N 0 3 439.563 4.297 20 5 IIBDHN C[C@@](CO)(Cc1ccc(Br)cc1)NCc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC001308119024 1126164295 /nfs/dbraw/zinc/16/42/95/1126164295.db2.gz YFFKANFVRZBPEI-KRWDZBQOSA-N 0 3 447.251 4.459 20 5 IIBDHN C[C@](CO)(Cc1ccc(Br)cc1)NCc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC001308119025 1126164417 /nfs/dbraw/zinc/16/44/17/1126164417.db2.gz YFFKANFVRZBPEI-QGZVFWFLSA-N 0 3 447.251 4.459 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CN[C@@H]3Cc4ccccc4[C@H]3O)o2)c(Br)c1 ZINC001308548302 1126167975 /nfs/dbraw/zinc/16/79/75/1126167975.db2.gz ZLJMRERZEAYXQD-UYAOXDASSA-N 0 3 429.270 4.365 20 5 IIBDHN Cn1cc(CN2CC[C@H]3CN(c4ccc5ccc6ccc(Cl)nc6c5n4)C[C@H]3C2)cn1 ZINC001164774091 721139485 /nfs/dbraw/zinc/13/94/85/721139485.db2.gz ZUPXZZDSLYIVMJ-VQTJNVASSA-N 0 3 432.959 4.128 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CN[C@@H](CO)Cc3ccc(F)cc3)o2)c(Br)c1 ZINC001560460389 1126211296 /nfs/dbraw/zinc/21/12/96/1126211296.db2.gz XYPZKAXBSJDVPE-OAHLLOKOSA-N 0 3 449.276 4.450 20 5 IIBDHN O=[N+]([O-])c1ccc2c(ccnc2N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164912584 721737670 /nfs/dbraw/zinc/73/76/70/721737670.db2.gz NZPWZCHTYRZTTO-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1cc(Cl)ccc1CN[C@]1(CO)CCc2cc(Br)ccc2C1 ZINC001307929020 1126162069 /nfs/dbraw/zinc/16/20/69/1126162069.db2.gz RSYJLFUUTDINSJ-GOSISDBHSA-N 0 3 425.710 4.020 20 5 IIBDHN O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21 ZINC001164628867 719098715 /nfs/dbraw/zinc/09/87/15/719098715.db2.gz PGJWNBYCUPVVGY-UONOGXRCSA-N 0 3 441.841 4.158 20 5 IIBDHN O=[N+]([O-])c1cccc2ccc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)nc21 ZINC001164906626 721701789 /nfs/dbraw/zinc/70/17/89/721701789.db2.gz NQNXBZMMJDKTKN-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN CCOC(=O)C1CCN(C2CCN(c3nc4ccccc4c(Cl)c3[N+](=O)[O-])CC2)CC1 ZINC001164613950 719025389 /nfs/dbraw/zinc/02/53/89/719025389.db2.gz KQXHWSOOMMKPAV-UHFFFAOYSA-N 0 3 446.935 4.040 20 5 IIBDHN O=[N+]([O-])c1cnc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c2ccccc21 ZINC001164907019 721699951 /nfs/dbraw/zinc/69/99/51/721699951.db2.gz QGXOECYUXTZRBX-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1cccc2nc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)ccc21 ZINC001164908379 721701603 /nfs/dbraw/zinc/70/16/03/721701603.db2.gz YTQRWSFQRLXJSI-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CNC3(CO)Cc4ccccc4C3)o2)c(Br)c1 ZINC000553457206 1126096955 /nfs/dbraw/zinc/09/69/55/1126096955.db2.gz MUDWWAMEXHSQJN-UHFFFAOYSA-N 0 3 443.297 4.237 20 5 IIBDHN O=[N+]([O-])c1cc(Cl)ccc1CN[C@@]1(CO)CCc2cc(Br)ccc2C1 ZINC001307929022 1126162037 /nfs/dbraw/zinc/16/20/37/1126162037.db2.gz RSYJLFUUTDINSJ-SFHVURJKSA-N 0 3 425.710 4.020 20 5 IIBDHN Cn1cc(CN2CC[C@@H]3CN(c4ccc5ccc6ccc(Cl)nc6c5n4)C[C@@H]3C2)cn1 ZINC001164774087 721140054 /nfs/dbraw/zinc/14/00/54/721140054.db2.gz ZUPXZZDSLYIVMJ-UXHICEINSA-N 0 3 432.959 4.128 20 5 IIBDHN O=[N+]([O-])c1cnc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)c2ccccc21 ZINC001164907022 721700336 /nfs/dbraw/zinc/70/03/36/721700336.db2.gz QGXOECYUXTZRBX-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1ccc(Cl)cc1CN[C@@]1(CO)CCc2cc(Br)ccc2C1 ZINC001171949007 1126148577 /nfs/dbraw/zinc/14/85/77/1126148577.db2.gz IWZKYBIJBBZCPV-SFHVURJKSA-N 0 3 425.710 4.020 20 5 IIBDHN O=[N+]([O-])c1ccc2ccc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)nc2c1 ZINC001164907952 721698050 /nfs/dbraw/zinc/69/80/50/721698050.db2.gz XEAWNBOYKDAVCE-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 ZINC001164628866 719098416 /nfs/dbraw/zinc/09/84/16/719098416.db2.gz PGJWNBYCUPVVGY-KGLIPLIRSA-N 0 3 441.841 4.158 20 5 IIBDHN O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]21 ZINC001164628865 719098229 /nfs/dbraw/zinc/09/82/29/719098229.db2.gz PGJWNBYCUPVVGY-KBPBESRZSA-N 0 3 441.841 4.158 20 5 IIBDHN O=[N+]([O-])c1ccc2c(ccnc2N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)c1 ZINC001164912583 721737452 /nfs/dbraw/zinc/73/74/52/721737452.db2.gz NZPWZCHTYRZTTO-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CN[C@H](CO)Cc3ccc(F)cc3)o2)c(Br)c1 ZINC001560460388 1126211261 /nfs/dbraw/zinc/21/12/61/1126211261.db2.gz XYPZKAXBSJDVPE-HNNXBMFYSA-N 0 3 449.276 4.450 20 5 IIBDHN O=[N+]([O-])c1ccc2ccnc(N3CCC(F)(F)[C@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164907362 721719938 /nfs/dbraw/zinc/71/99/38/721719938.db2.gz RCSDJSHUCMYPHL-QFIPXVFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1ccc2ccnc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)c2c1 ZINC001164907355 721720832 /nfs/dbraw/zinc/72/08/32/721720832.db2.gz RCSDJSHUCMYPHL-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CN[C@H](CO)Cc3ccccc3)o2)c(Br)c1 ZINC000438352430 1126093250 /nfs/dbraw/zinc/09/32/50/1126093250.db2.gz HKGTZTPBNUBUNK-HNNXBMFYSA-N 0 3 431.286 4.311 20 5 IIBDHN O=[N+]([O-])c1ccc(-c2ccc(CN[C@@H](CO)Cc3ccccc3)o2)c(Br)c1 ZINC000479463980 1126094596 /nfs/dbraw/zinc/09/45/96/1126094596.db2.gz HKGTZTPBNUBUNK-OAHLLOKOSA-N 0 3 431.286 4.311 20 5 IIBDHN O=[N+]([O-])c1c(Cl)nc(C(F)(F)F)nc1N1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]21 ZINC001164628868 719098057 /nfs/dbraw/zinc/09/80/57/719098057.db2.gz PGJWNBYCUPVVGY-ZIAGYGMSSA-N 0 3 441.841 4.158 20 5 IIBDHN O=[N+]([O-])c1cccc2ccc(N3CCC(F)(F)[C@@]4(CCN(Cc5ccccn5)C4)C3)nc21 ZINC001164906617 721701998 /nfs/dbraw/zinc/70/19/98/721701998.db2.gz NQNXBZMMJDKTKN-JOCHJYFZSA-N 0 3 439.466 4.276 20 5 IIBDHN Cn1cc(CN2CC[C@@H]3CN(c4ccc5ccc6ccc(Cl)nc6c5n4)C[C@H]3C2)cn1 ZINC001164774096 721139812 /nfs/dbraw/zinc/13/98/12/721139812.db2.gz ZUPXZZDSLYIVMJ-WOJBJXKFSA-N 0 3 432.959 4.128 20 5 IIBDHN O=[N+]([O-])c1ccc(Cl)cc1CN[C@]1(CO)CCc2cc(Br)ccc2C1 ZINC001171949006 1126148700 /nfs/dbraw/zinc/14/87/00/1126148700.db2.gz IWZKYBIJBBZCPV-GOSISDBHSA-N 0 3 425.710 4.020 20 5 IIBDHN