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@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000035764 344016998 /nfs/dbraw/zinc/01/69/98/344016998.db2.gz OCYJXSUPZMNXEN-BDAKNGLRSA-N 1 0 212.205 -0.052 50 5 BBBARO [NH3+][C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000035765 386134242 /nfs/dbraw/zinc/13/42/42/386134242.db2.gz OCYJXSUPZMNXEN-RKDXNWHRSA-N 1 0 212.205 -0.052 50 5 in-vitro BBBARO [NH3+][C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000035766 344016200 /nfs/dbraw/zinc/01/62/00/344016200.db2.gz OCYJXSUPZMNXEN-IUCAKERBSA-N 1 0 212.205 -0.052 50 5 in-vitro BBBARO [NH3+][C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000000035767 344016227 /nfs/dbraw/zinc/01/62/27/344016227.db2.gz OCYJXSUPZMNXEN-DTWKUNHWSA-N 1 0 212.205 -0.052 50 5 BBBARO CC(=O)CC(=O)N1[C@@H](O)CC[N+]1(C)C ZINC000000302444 191117103 /nfs/dbraw/zinc/11/71/03/191117103.db2.gz CDJHZCULDFPFRB-QMMMGPOBSA-N 1 0 201.246 -0.492 50 5 BBBARO CC(=O)CC(=O)N1[C@H](O)CC[N+]1(C)C ZINC000000302446 384309822 /nfs/dbraw/zinc/30/98/22/384309822.db2.gz CDJHZCULDFPFRB-MRVPVSSYSA-N 1 0 201.246 -0.492 50 5 BBBARO C[N+]1(C[C@H](O)CN2CCCC2=O)CCOCC1 ZINC000000509667 385299325 /nfs/dbraw/zinc/29/93/25/385299325.db2.gz SKRJIWKWVKJICJ-LLVKDONJSA-N 1 0 243.327 -0.554 50 5 BBBARO C[N+]1(C[C@@H](O)CN2CCCC2=O)CCOCC1 ZINC000000509668 385299858 /nfs/dbraw/zinc/29/98/58/385299858.db2.gz SKRJIWKWVKJICJ-NSHDSACASA-N 1 0 243.327 -0.554 50 5 BBBARO COc1nc(OC)nc([N+]2(C)CCOCC2)n1 ZINC000002506531 175396887 /nfs/dbraw/zinc/39/68/87/175396887.db2.gz NZBKIOJQXNGENQ-UHFFFAOYSA-N 1 0 241.271 -0.144 50 5 BBBARO CCn1ncc([N+](=O)[O-])c1C(=O)NCC[NH3+] ZINC000002537869 188100615 /nfs/dbraw/zinc/10/06/15/188100615.db2.gz LZHVWUFPLCNQET-UHFFFAOYSA-N 1 0 227.224 -0.500 50 5 BBBARO Cc1nn(CC(=O)NCC[NH3+])c(C)c1[N+](=O)[O-] ZINC000002538267 180384568 /nfs/dbraw/zinc/38/45/68/180384568.db2.gz TZCVNFIHWZQRQS-UHFFFAOYSA-N 1 0 241.251 -0.517 50 5 BBBARO [NH3+]CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002585293 181397289 /nfs/dbraw/zinc/39/72/89/181397289.db2.gz YNQAHCRZFJEDMN-UHFFFAOYSA-N 1 0 245.260 -0.168 50 5 BBBARO [NH3+]CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003152050 181398051 /nfs/dbraw/zinc/39/80/51/181398051.db2.gz DXLZVBZGJRLYQR-UHFFFAOYSA-N 1 0 245.260 -0.168 50 5 BBBARO C[NH+](C)CCNc1ncnc(N)c1[N+](=O)[O-] ZINC000003912507 385937543 /nfs/dbraw/zinc/93/75/43/385937543.db2.gz FHWAEXUHNLEMIN-UHFFFAOYSA-N 1 0 226.240 -0.060 50 5 BBBARO Nc1n[nH]c(NCCC[NH3+])c1[N+](=O)[O-] ZINC000004624941 181383370 /nfs/dbraw/zinc/38/33/70/181383370.db2.gz DTEMXSWSCJEWGN-UHFFFAOYSA-N 1 0 200.202 -0.339 50 5 BBBARO [NH3+]CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004666686 181396875 /nfs/dbraw/zinc/39/68/75/181396875.db2.gz VXLJBBFEKRGFEE-UHFFFAOYSA-N 1 0 245.260 -0.168 50 5 BBBARO CO[C@H](C)[C@@H]1[C@H]([N+](C)(C)C)CS1(=O)=O ZINC000004973148 387233246 /nfs/dbraw/zinc/23/32/46/387233246.db2.gz VBKYKUMTHZPFBI-IWSPIJDZSA-N 1 0 222.330 -0.107 50 5 BBBARO CO[C@H](C)[C@H]1[C@H]([N+](C)(C)C)CS1(=O)=O ZINC000004973149 387233846 /nfs/dbraw/zinc/23/38/46/387233846.db2.gz VBKYKUMTHZPFBI-HLTSFMKQSA-N 1 0 222.330 -0.107 50 5 BBBARO Cn1cc([N+](=O)[O-])cc1C(=O)N1CC[NH2+]CC1 ZINC000008183720 372505295 /nfs/dbraw/zinc/50/52/95/372505295.db2.gz SPWHYEFODYMLLN-UHFFFAOYSA-N 1 0 238.247 -0.021 50 5 BBBARO Cc1n[n+]2c([N+](=O)[O-])c(C)[nH]n2c1[N+](=O)[O-] ZINC000012372007 388717850 /nfs/dbraw/zinc/71/78/50/388717850.db2.gz KQMULQFARVBJHO-UHFFFAOYSA-N 1 0 227.160 -0.319 50 5 BBBARO Nn1cn[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000013633085 342869197 /nfs/dbraw/zinc/86/91/97/342869197.db2.gz KFXXYEXKJMJRAI-UHFFFAOYSA-N 1 0 248.222 -0.325 50 5 BBBARO Cn1c2[nH]c([N+](C)(C)C)nc2c(=O)n(C)c1=O ZINC000015922266 342902937 /nfs/dbraw/zinc/90/29/37/342902937.db2.gz STBOLZWYRWKRLL-UHFFFAOYSA-O 1 0 238.271 -0.843 50 5 BBBARO CO[C@H](C)[C@@H]1[C@@H]([N+](C)(C)C)CS1(=O)=O ZINC000016952658 174846330 /nfs/dbraw/zinc/84/63/30/174846330.db2.gz VBKYKUMTHZPFBI-HRDYMLBCSA-N 1 0 222.330 -0.107 50 5 BBBARO CO[C@H](C)[C@H]1[C@@H]([N+](C)(C)C)CS1(=O)=O ZINC000016952661 397874702 /nfs/dbraw/zinc/87/47/02/397874702.db2.gz VBKYKUMTHZPFBI-VGMNWLOBSA-N 1 0 222.330 -0.107 50 5 BBBARO Nn1cn[n+](CC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000017137879 363028973 /nfs/dbraw/zinc/02/89/73/363028973.db2.gz ORJZHWRRRWMAGA-UHFFFAOYSA-N 1 0 248.222 -0.325 50 5 BBBARO [NH3+]CCC(Br)([N+](=O)[O-])[N+](=O)[O-] ZINC000019326200 181370017 /nfs/dbraw/zinc/37/00/17/181370017.db2.gz DSISRLIRJVVBMA-UHFFFAOYSA-N 1 0 228.002 -0.063 50 5 BBBARO O=c1[nH]c(=O)n2c3c1nc1ccccc1[n+]3CC2 ZINC000038352257 183008965 /nfs/dbraw/zinc/00/89/65/183008965.db2.gz QORCKORTSVZHAK-UHFFFAOYSA-O 1 0 241.230 -0.097 50 5 BBBARO O=[N+]([O-])c1cnn(CCN2CC[NH2+]CC2)c1 ZINC000043500105 182959957 /nfs/dbraw/zinc/95/99/57/182959957.db2.gz ISWRGXGTRMZTJK-UHFFFAOYSA-N 1 0 225.252 -0.304 50 5 BBBARO C[NH+](C)CCNc1ncc([N+](=O)[O-])c(N)n1 ZINC000071287876 388276848 /nfs/dbraw/zinc/27/68/48/388276848.db2.gz WGKFDAVWDCKQSY-UHFFFAOYSA-N 1 0 226.240 -0.060 50 5 BBBARO [NH3+]C(CO)(CO)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000096027492 371382423 /nfs/dbraw/zinc/38/24/23/371382423.db2.gz JOBLYRMWTOMJLX-VIFPVBQESA-N 1 0 242.231 -0.690 50 5 BBBARO [NH3+]C(CO)(CO)[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000096027493 371382481 /nfs/dbraw/zinc/38/24/81/371382481.db2.gz JOBLYRMWTOMJLX-SECBINFHSA-N 1 0 242.231 -0.690 50 5 BBBARO [NH3+]CCCNc1c[n+]([O-])ccc1[N+](=O)[O-] ZINC000247777809 181383301 /nfs/dbraw/zinc/38/33/01/181383301.db2.gz YLXZQVFIUJBYSW-UHFFFAOYSA-N 1 0 212.209 -0.011 50 5 BBBARO