smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(Cn2ccnc2)NC(Cn2cc[nH+]c2)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728338 563050545 /nfs/dbraw/zinc/05/05/45/563050545.db2.gz HJBQCZLOGQJAIU-ATGHGOICSA-N 1 2 492.492 3.160 1 5 JGBFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(Cn2ccnc2)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728338 563050547 /nfs/dbraw/zinc/05/05/47/563050547.db2.gz HJBQCZLOGQJAIU-ATGHGOICSA-N 1 2 492.492 3.160 1 5 JGBFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+]([C@@H](C)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000028861894 563083187 /nfs/dbraw/zinc/08/31/87/563083187.db2.gz YULYRDMQEMPRSX-YOEHRIQHSA-N 1 2 491.545 3.140 1 5 JGBFLO Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@@H](Cc3c[nH+]c[nH]3)C(N)=O)no2)cc1 ZINC000029558631 563106801 /nfs/dbraw/zinc/10/68/01/563106801.db2.gz RTRNCNLPEIBEMG-QFIPXVFZSA-N 1 2 460.494 3.380 1 5 JGBFLO Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@@H](Cc3c[nH]c[nH+]3)C(N)=O)no2)cc1 ZINC000029558631 563106802 /nfs/dbraw/zinc/10/68/02/563106802.db2.gz RTRNCNLPEIBEMG-QFIPXVFZSA-N 1 2 460.494 3.380 1 5 JGBFLO O=C1O[C@@H](COc2ccon2)CN1c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 ZINC000045315715 563187415 /nfs/dbraw/zinc/18/74/15/563187415.db2.gz OXQPLTGLNXGDKA-QGZVFWFLSA-N 1 2 487.444 3.041 1 5 JGBFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2n1 ZINC000028817534 563079871 /nfs/dbraw/zinc/07/98/71/563079871.db2.gz GSXQJIMQFOJZLW-QGZVFWFLSA-N 1 2 458.478 3.328 1 5 JGBFLO COc1cc(OC)c2c(=O)c3cc([N+](=O)[O-])c(N4CCN(c5cccc[nH+]5)CC4)cc3n(C)c2c1 ZINC000038211379 563133168 /nfs/dbraw/zinc/13/31/68/563133168.db2.gz RWFWNRUKLKCCLS-UHFFFAOYSA-N 1 2 475.505 3.339 1 5 JGBFLO CCn1c2cc(N3CCN(c4cccc[nH+]4)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21 ZINC000045506372 563196456 /nfs/dbraw/zinc/19/64/56/563196456.db2.gz YQRMDNKCHUBVOJ-UHFFFAOYSA-N 1 2 459.550 3.496 1 5 JGBFLO CCOC(=O)C1=C(COCCn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027711864 563049826 /nfs/dbraw/zinc/04/98/26/563049826.db2.gz AJMAYWHGRNRLSV-SSRRSSPNSA-N 1 2 470.482 3.299 1 5 JGBFLO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3n2)CC1 ZINC000040873509 563151775 /nfs/dbraw/zinc/15/17/75/563151775.db2.gz LCRYDJIBUIVTFD-UHFFFAOYSA-N 1 2 496.471 3.109 1 5 JGBFLO O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c(N3CCc4cccnc4C3)n2)cc1 ZINC000028339122 563060236 /nfs/dbraw/zinc/06/02/36/563060236.db2.gz ONKVJJVHXRFWGA-UHFFFAOYSA-N 1 2 481.520 3.439 1 5 JGBFLO O=C(NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000045287882 563184308 /nfs/dbraw/zinc/18/43/08/563184308.db2.gz GNTODRQRXZHAJD-UHFFFAOYSA-N 1 2 490.351 3.034 1 5 JGBFLO Cn1c2ccccc2c2c1n1nnc(-c3ccccc3)c1n(CCCC(=O)NCCc1c[nH+]c[nH]1)c2=O ZINC000029052855 563093207 /nfs/dbraw/zinc/09/32/07/563093207.db2.gz QTKVHGJQEWRSKU-UHFFFAOYSA-N 1 2 494.559 3.065 1 5 JGBFLO Cn1c2ccccc2c2c1n1nnc(-c3ccccc3)c1n(CCCC(=O)NCCc1c[nH]c[nH+]1)c2=O ZINC000029052855 563093209 /nfs/dbraw/zinc/09/32/09/563093209.db2.gz QTKVHGJQEWRSKU-UHFFFAOYSA-N 1 2 494.559 3.065 1 5 JGBFLO COc1cc(O)c2c(=O)c3cc([N+](=O)[O-])c(N4CCN(c5cccc[nH+]5)CC4)cc3n(C)c2c1 ZINC000038269704 563133683 /nfs/dbraw/zinc/13/36/83/563133683.db2.gz CXDKCDVEZLHQFS-UHFFFAOYSA-N 1 2 461.478 3.036 1 5 JGBFLO O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cc(Br)ccc1OCC[NH+]1CCOCC1 ZINC000058541014 563207110 /nfs/dbraw/zinc/20/71/10/563207110.db2.gz WBAOINUKUFHILG-UHFFFAOYSA-N 1 2 464.316 3.250 1 5 JGBFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3cc([N+](=O)[O-])ccc3[C@]2(O)c2ccccc2)CC1 ZINC000013776812 562991052 /nfs/dbraw/zinc/99/10/52/562991052.db2.gz WTGGHNJPPRILSN-HHHXNRCGSA-N 1 2 488.544 3.075 1 5 JGBFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4cccc([N+](=O)[O-])c4)cc[nH]c3=O)[nH]c21 ZINC000028893745 563085520 /nfs/dbraw/zinc/08/55/20/563085520.db2.gz BKRGYNTUUTUYRH-KRWDZBQOSA-N 1 2 485.504 3.336 1 5 JGBFLO COc1ccccc1N1CC[NH+](CCN2C(=O)c3cc([N+](=O)[O-])ccc3[C@@]2(O)c2ccccc2)CC1 ZINC000013776810 562991077 /nfs/dbraw/zinc/99/10/77/562991077.db2.gz WTGGHNJPPRILSN-MHZLTWQESA-N 1 2 488.544 3.075 1 5 JGBFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2n1 ZINC000028817533 563079866 /nfs/dbraw/zinc/07/98/66/563079866.db2.gz GSXQJIMQFOJZLW-KRWDZBQOSA-N 1 2 458.478 3.328 1 5 JGBFLO CCOc1cc(OC)cc2c1c(=O)c1cc(N)c(N3CCN(c4cccc[nH+]4)CC3)cc1n2C ZINC000040423015 563142160 /nfs/dbraw/zinc/14/21/60/563142160.db2.gz PFYZVDVVMSTKSQ-UHFFFAOYSA-N 1 2 459.550 3.403 1 5 JGBFLO O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@@H](O)C[NH+]3CCC([NH+]4CCCCC4)CC3)c12 ZINC000042967290 563163851 /nfs/dbraw/zinc/16/38/51/563163851.db2.gz YFDHDKZCIFTZOV-FQEVSTJZSA-N 1 2 463.578 3.164 1 5 JGBFLO CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21 ZINC000043013907 563164361 /nfs/dbraw/zinc/16/43/61/563164361.db2.gz ZJOYILLQBHYBAT-UHFFFAOYSA-N 1 2 450.474 3.364 1 5 JGBFLO O=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 ZINC000045256929 563182810 /nfs/dbraw/zinc/18/28/10/563182810.db2.gz ISGGXISVIQRKKY-KRWDZBQOSA-N 1 2 486.460 3.074 1 5 JGBFLO CCOC(=O)C1=C(COCCn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027711869 563049808 /nfs/dbraw/zinc/04/98/08/563049808.db2.gz AJMAYWHGRNRLSV-VLMSHNLISA-N 1 2 470.482 3.299 1 5 JGBFLO CCOC(=O)C1=C(Cn2ccnc2)NC(Cn2cc[nH+]c2)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728331 563050597 /nfs/dbraw/zinc/05/05/97/563050597.db2.gz HJBQCZLOGQJAIU-YVURAWIMSA-N 1 2 492.492 3.160 1 5 JGBFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(Cn2ccnc2)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000027728331 563050598 /nfs/dbraw/zinc/05/05/98/563050598.db2.gz HJBQCZLOGQJAIU-YVURAWIMSA-N 1 2 492.492 3.160 1 5 JGBFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+]([C@H](C)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 ZINC000028861892 563083169 /nfs/dbraw/zinc/08/31/69/563083169.db2.gz YULYRDMQEMPRSX-PBHICJAKSA-N 1 2 491.545 3.140 1 5 JGBFLO O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@H](O)C[NH+]3CCC([NH+]4CCCCC4)CC3)c12 ZINC000042967288 563163810 /nfs/dbraw/zinc/16/38/10/563163810.db2.gz YFDHDKZCIFTZOV-HXUWFJFHSA-N 1 2 463.578 3.164 1 5 JGBFLO Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@H](Cc3c[nH+]c[nH]3)C(N)=O)no2)cc1 ZINC000029558635 563106815 /nfs/dbraw/zinc/10/68/15/563106815.db2.gz RTRNCNLPEIBEMG-JOCHJYFZSA-N 1 2 460.494 3.380 1 5 JGBFLO Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@H](Cc3c[nH]c[nH+]3)C(N)=O)no2)cc1 ZINC000029558635 563106817 /nfs/dbraw/zinc/10/68/17/563106817.db2.gz RTRNCNLPEIBEMG-JOCHJYFZSA-N 1 2 460.494 3.380 1 5 JGBFLO COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4cccc[nH+]4)CC3)c(N(C)C)cc1c2=O ZINC000040423319 563142376 /nfs/dbraw/zinc/14/23/76/563142376.db2.gz RCYBOTAVHINFPJ-UHFFFAOYSA-N 1 2 473.577 3.497 1 5 JGBFLO COc1nn(CCOCCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12 ZINC000049803512 563204142 /nfs/dbraw/zinc/20/41/42/563204142.db2.gz HNGOFMPHFBCIGI-VMPITWQZSA-N 1 2 465.554 3.301 1 5 JGBFLO