smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)Cc1ccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000825870521 607345495 /nfs/dbraw/zinc/34/54/95/607345495.db2.gz PRRKZQUDMOXCAJ-UHFFFAOYSA-N 1 0 337.387 1.685 20 50 EDGDRO CCCCCC[N@H+](C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825272118 607713747 /nfs/dbraw/zinc/71/37/47/607713747.db2.gz VHSFLKPJQOYZGA-UHFFFAOYSA-N 1 0 331.424 1.822 20 50 EDGDRO Cc1cc(Br)cc(C=NNC(=O)C[N+](C)(C)C)c1O ZINC000814694456 717191190 /nfs/dbraw/zinc/19/11/90/717191190.db2.gz LEBZGGXSSXBXJT-UHFFFAOYSA-O 1 0 329.218 1.619 20 50 EDGDRO CC(C)[NH+]1CCC(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000824296389 607717124 /nfs/dbraw/zinc/71/71/24/607717124.db2.gz GZTDUMDUXJBTGE-UHFFFAOYSA-N 1 0 329.408 1.430 20 50 EDGDRO C[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000824909755 607462405 /nfs/dbraw/zinc/46/24/05/607462405.db2.gz UMWXBXQRGLXZSQ-GRYCIOLGSA-N 1 0 329.408 1.571 20 50 EDGDRO CC(C)[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+]1CCCCC1 ZINC000824183977 607342568 /nfs/dbraw/zinc/34/25/68/607342568.db2.gz AAMAQWRWWMDOAR-OAHLLOKOSA-N 1 0 343.435 1.820 20 50 EDGDRO Cc1cc2c(c(Br)c1)OCC2=NNC(=O)C[N+](C)(C)C ZINC000814694406 717190972 /nfs/dbraw/zinc/19/09/72/717190972.db2.gz IWPRPMVCHIHRCJ-UHFFFAOYSA-O 1 0 341.229 1.676 20 50 EDGDRO C[C@H](NC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1=CC[N@H+](C)CC1 ZINC000824498013 609316565 /nfs/dbraw/zinc/31/65/65/609316565.db2.gz BYBSEYKQXPZPQK-NSHDSACASA-N 1 0 342.407 1.143 20 50 EDGDRO CC[NH+](CC)CCSCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825417208 607351575 /nfs/dbraw/zinc/35/15/75/607351575.db2.gz PGYMIRLVIBKFCW-UHFFFAOYSA-N 1 0 349.464 1.385 20 50 EDGDRO C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+]1CCCCCC1 ZINC000824039675 607347409 /nfs/dbraw/zinc/34/74/09/607347409.db2.gz GPYXRWCLSZVCTP-LBPRGKRZSA-N 1 0 329.408 1.574 20 50 EDGDRO CC[NH+](CC)CCC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000825412355 609157771 /nfs/dbraw/zinc/15/77/71/609157771.db2.gz PINANLUEKNRLCS-UHFFFAOYSA-N 1 0 347.398 1.578 20 50 EDGDRO C[N+](C)(C)CC(=O)NN=C1CCOc2cc(Br)ccc21 ZINC000794457264 717189707 /nfs/dbraw/zinc/18/97/07/717189707.db2.gz QNALMACNKKAZBW-UHFFFAOYSA-O 1 0 341.229 1.758 20 50 EDGDRO O=C(NNc1cc[nH+]c2ccccc12)c1ccc(-c2nn[nH]n2)s1 ZINC000823281513 606596877 /nfs/dbraw/zinc/59/68/77/606596877.db2.gz TYJQIIJOEPZSHZ-UHFFFAOYSA-N 1 0 337.368 1.655 20 50 EDGDRO O=C(CCCC[NH+]1CCCC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826406333 607729887 /nfs/dbraw/zinc/72/98/87/607729887.db2.gz SBXHOEZQMWFGRK-UHFFFAOYSA-N 1 0 329.408 1.576 20 50 EDGDRO C[C@@H](C[NH+]1CCCCC1)C(=O)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000824413021 607884215 /nfs/dbraw/zinc/88/42/15/607884215.db2.gz IMCBVANGAIWRGV-ZDUSSCGKSA-N 1 0 341.419 1.439 20 50 EDGDRO CC(C)[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+]1CCCCC1 ZINC000824183976 607342472 /nfs/dbraw/zinc/34/24/72/607342472.db2.gz AAMAQWRWWMDOAR-HNNXBMFYSA-N 1 0 343.435 1.820 20 50 EDGDRO C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+]1[C@H](C)CC[C@H]1C ZINC000824910952 607464296 /nfs/dbraw/zinc/46/42/96/607464296.db2.gz ZIUGFYZZJNGKHI-UTUOFQBUSA-N 1 0 329.408 1.571 20 50 EDGDRO O=C(NN=C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1)C(F)F ZINC000826444389 609451538 /nfs/dbraw/zinc/45/15/38/609451538.db2.gz DOLCNNCBFDHBDI-UHFFFAOYSA-N 1 0 349.345 1.200 20 50 EDGDRO C[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+]1[C@H](C)CC[C@H]1C ZINC000824909756 607462541 /nfs/dbraw/zinc/46/25/41/607462541.db2.gz UMWXBXQRGLXZSQ-IJLUTSLNSA-N 1 0 329.408 1.571 20 50 EDGDRO C[N+](C)(C)CC(=O)NN=C1CCc2c1cccc2Br ZINC000794455273 717189194 /nfs/dbraw/zinc/18/91/94/717189194.db2.gz DHMVCXCGNIJQLY-UHFFFAOYSA-O 1 0 325.230 1.922 20 50 EDGDRO C[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+]1[C@H](C)CC[C@H]1C ZINC000824909758 607462725 /nfs/dbraw/zinc/46/27/25/607462725.db2.gz UMWXBXQRGLXZSQ-UTUOFQBUSA-N 1 0 329.408 1.571 20 50 EDGDRO CC1(C)CC(=NNC(=O)C[N+](C)(C)C)c2cc([N+](=O)[O-])ccc2O1 ZINC000794858305 717190986 /nfs/dbraw/zinc/19/09/86/717190986.db2.gz DZJZYAWNTUCTNJ-UHFFFAOYSA-O 1 0 335.384 1.682 20 50 EDGDRO C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)[NH+](C)C ZINC000826231881 607394795 /nfs/dbraw/zinc/39/47/95/607394795.db2.gz JPPGQPZRAVPFME-ZETCQYMHSA-N 1 0 343.313 1.279 20 50 EDGDRO C[NH+](C)Cc1ccsc1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825870724 607348047 /nfs/dbraw/zinc/34/80/47/607348047.db2.gz ZZOWJXSZAYXHCE-UHFFFAOYSA-N 1 0 343.416 1.747 20 50 EDGDRO CC(CCCC[NH+](C)C)=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824400525 609276044 /nfs/dbraw/zinc/27/60/44/609276044.db2.gz IZWDQAPIHAOUDI-UHFFFAOYSA-N 1 0 329.408 1.704 20 50 EDGDRO C[N+](C)(C)CC(=O)NN=C1CCc2cc(Br)ccc21 ZINC000814694334 717191146 /nfs/dbraw/zinc/19/11/46/717191146.db2.gz FXTRHAGSRBHEQL-UHFFFAOYSA-O 1 0 325.230 1.922 20 50 EDGDRO CCC(=NNC(=O)C[N+](C)(C)C)C1CN(C(=O)OC(C)(C)C)C1 ZINC000884375182 717192326 /nfs/dbraw/zinc/19/23/26/717192326.db2.gz PNACQZNWJXHCTM-UHFFFAOYSA-O 1 0 327.449 1.442 20 50 EDGDRO CC[NH+](CC)CCC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)cc1F ZINC000825411673 609276038 /nfs/dbraw/zinc/27/60/38/609276038.db2.gz BHFBXRBDMSBHFL-UHFFFAOYSA-N 1 0 347.398 1.578 20 50 EDGDRO CC[NH+](CC)CCC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)s1 ZINC000825412603 608095048 /nfs/dbraw/zinc/09/50/48/608095048.db2.gz SHBGLIYWTHXNKA-UHFFFAOYSA-N 1 0 335.437 1.500 20 50 EDGDRO CC(CCCC[NH+](C)C)=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824402007 609277757 /nfs/dbraw/zinc/27/77/57/609277757.db2.gz SYQOBTHYIGSFRZ-UHFFFAOYSA-N 1 0 329.408 1.704 20 50 EDGDRO C[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000824909757 607462859 /nfs/dbraw/zinc/46/28/59/607462859.db2.gz UMWXBXQRGLXZSQ-TUAOUCFPSA-N 1 0 329.408 1.571 20 50 EDGDRO CC(C)(C)n1cc(-c2nn[nH]n2)cc1NC(=O)NNc1cc[nH+]cc1 ZINC000824148407 609282123 /nfs/dbraw/zinc/28/21/23/609282123.db2.gz TYLGEFIGFLFSAK-UHFFFAOYSA-N 1 0 341.379 1.389 20 50 EDGDRO C[NH+](C)Cc1ccsc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825870545 607724060 /nfs/dbraw/zinc/72/40/60/607724060.db2.gz QRKKJWCRWRWRQG-UHFFFAOYSA-N 1 0 343.416 1.747 20 50 EDGDRO CC/C(NNC(=O)C[N+](C)(C)C)=C1/C=C(Cl)C=C(Cl)C1=O ZINC000916270856 717193792 /nfs/dbraw/zinc/19/37/92/717193792.db2.gz QPOHFUYFTBWVJP-UHFFFAOYSA-O 1 0 333.239 1.806 20 50 EDGDRO CC[NH+](CC)CCSCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825416682 607729249 /nfs/dbraw/zinc/72/92/49/607729249.db2.gz LIYAFCUYWMOPFP-UHFFFAOYSA-N 1 0 349.464 1.385 20 50 EDGDRO