smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC/C(=C\c1ccc([N+](=O)[O-])s1)N1CCCC1 ZINC000038273894 174138246 /nfs/dbraw/zinc/13/82/46/174138246.db2.gz VOGMWUXENLJHBT-VAWYXSNFSA-N 0 1 280.393 4.283 10 5 CIBEMN C[C@H](c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1ccco1 ZINC000116295350 267137861 /nfs/dbraw/zinc/13/78/61/267137861.db2.gz GJLJEHKPJWLHRD-IUODEOHRSA-N 0 1 286.331 4.086 10 5 CIBEMN CC[C@@H](N[C@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1 ZINC000036960098 260057854 /nfs/dbraw/zinc/05/78/54/260057854.db2.gz NRPXNOYOWRWTQM-IUODEOHRSA-N 0 1 288.347 4.298 10 5 CIBEMN Cc1ccc([C@@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2C)o1 ZINC000158138267 261159418 /nfs/dbraw/zinc/15/94/18/261159418.db2.gz RMJWNDYEYMJNEZ-QWHCGFSZSA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000020122015 171002212 /nfs/dbraw/zinc/00/22/12/171002212.db2.gz VYSNTYFJILUTAI-LLVKDONJSA-N 0 1 290.750 4.099 10 5 CIBEMN C[C@H](NCc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000020124311 171006313 /nfs/dbraw/zinc/00/63/13/171006313.db2.gz RWQWSXPZYLPUGJ-NSHDSACASA-N 0 1 290.750 4.099 10 5 CIBEMN Cc1ccc([C@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2C)o1 ZINC000158138413 261159186 /nfs/dbraw/zinc/15/91/86/261159186.db2.gz RMJWNDYEYMJNEZ-STQMWFEESA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@H](NCc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] ZINC000020526291 262246288 /nfs/dbraw/zinc/24/62/88/262246288.db2.gz OOFJHTTXBZHOII-NSHDSACASA-N 0 1 290.750 4.099 10 5 CIBEMN CCC[C@@H](N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738589 172391496 /nfs/dbraw/zinc/39/14/96/172391496.db2.gz YWTNNWFLCMAZQQ-IUODEOHRSA-N 0 1 288.347 4.380 10 5 CIBEMN CC[C@H](N[C@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1 ZINC000036960097 260057890 /nfs/dbraw/zinc/05/78/90/260057890.db2.gz NRPXNOYOWRWTQM-DOMZBBRYSA-N 0 1 288.347 4.298 10 5 CIBEMN Cc1ccc([C@H](C)N[C@@H](C)c2cc([N+](=O)[O-])ccc2C)o1 ZINC000158137805 261159296 /nfs/dbraw/zinc/15/92/96/261159296.db2.gz WXMIBLGPPRVXLE-STQMWFEESA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@@H](NCc1ccc([N+](=O)[O-])cc1Cl)c1cccs1 ZINC000049963387 328380094 /nfs/dbraw/zinc/38/00/94/328380094.db2.gz IVNLGSHRIYWERT-SECBINFHSA-N 0 1 296.779 4.161 10 5 CIBEMN C[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000020122016 171001931 /nfs/dbraw/zinc/00/19/31/171001931.db2.gz VYSNTYFJILUTAI-NSHDSACASA-N 0 1 290.750 4.099 10 5 CIBEMN Cc1ccc([C@H](C)N[C@H](C)c2cc([N+](=O)[O-])ccc2C)o1 ZINC000158137657 261159311 /nfs/dbraw/zinc/15/93/11/261159311.db2.gz WXMIBLGPPRVXLE-OLZOCXBDSA-N 0 1 288.347 4.216 10 5 CIBEMN CCC[C@H](N[C@@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738586 172391381 /nfs/dbraw/zinc/39/13/81/172391381.db2.gz YWTNNWFLCMAZQQ-WFASDCNBSA-N 0 1 288.347 4.380 10 5 CIBEMN Cc1ccc([C@H](C)N[C@H](C)c2cccc([N+](=O)[O-])c2C)o1 ZINC000158138697 261159334 /nfs/dbraw/zinc/15/93/34/261159334.db2.gz RMJWNDYEYMJNEZ-OLZOCXBDSA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@H](NCc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 ZINC000020124313 171006546 /nfs/dbraw/zinc/00/65/46/171006546.db2.gz QHODSLPCFKFCKE-NSHDSACASA-N 0 1 290.750 4.099 10 5 CIBEMN C[C@H](NCc1ccc([N+](=O)[O-])cc1Cl)c1cccs1 ZINC000049963386 328380045 /nfs/dbraw/zinc/38/00/45/328380045.db2.gz IVNLGSHRIYWERT-VIFPVBQESA-N 0 1 296.779 4.161 10 5 CIBEMN C[C@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1cccs1 ZINC000050443436 328439830 /nfs/dbraw/zinc/43/98/30/328439830.db2.gz NFQWUEMUUCCOOH-VIFPVBQESA-N 0 1 296.779 4.161 10 5 CIBEMN Cc1ccc([C@H](C)NCc2csc([N+](=O)[O-])c2)c(C)c1 ZINC000037772191 525930978 /nfs/dbraw/zinc/93/09/78/525930978.db2.gz JZGMJRHFRCKQJY-LBPRGKRZSA-N 0 1 290.388 4.124 10 5 CIBEMN CC[C@@H](N[C@@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1 ZINC000036960096 260057879 /nfs/dbraw/zinc/05/78/79/260057879.db2.gz NRPXNOYOWRWTQM-SWLSCSKDSA-N 0 1 288.347 4.298 10 5 CIBEMN Cc1ccc([C@@H](C)N[C@@H](C)c2cc([N+](=O)[O-])ccc2C)o1 ZINC000158138122 261158950 /nfs/dbraw/zinc/15/89/50/261158950.db2.gz WXMIBLGPPRVXLE-QWHCGFSZSA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1ccco1 ZINC000116295348 267138202 /nfs/dbraw/zinc/13/82/02/267138202.db2.gz GJLJEHKPJWLHRD-SWLSCSKDSA-N 0 1 286.331 4.086 10 5 CIBEMN C[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000035253674 330244590 /nfs/dbraw/zinc/24/45/90/330244590.db2.gz LORQWSUHMYLXQO-SECBINFHSA-N 0 1 296.779 4.161 10 5 CIBEMN C[C@@H](NCc1ccc(Cl)s1)c1ccccc1[N+](=O)[O-] ZINC000071307132 330370021 /nfs/dbraw/zinc/37/00/21/330370021.db2.gz HCJRREMVUGGQDI-SECBINFHSA-N 0 1 296.779 4.161 10 5 CIBEMN Cc1ccc([C@@H](C)NCc2csc([N+](=O)[O-])c2)c(C)c1 ZINC000037772190 525737074 /nfs/dbraw/zinc/73/70/74/525737074.db2.gz JZGMJRHFRCKQJY-GFCCVEGCSA-N 0 1 290.388 4.124 10 5 CIBEMN CCC[C@@H](N[C@@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738587 172391831 /nfs/dbraw/zinc/39/18/31/172391831.db2.gz YWTNNWFLCMAZQQ-SWLSCSKDSA-N 0 1 288.347 4.380 10 5 CIBEMN Cc1ccc([C@@H](C)N[C@H](C)c2cc([N+](=O)[O-])ccc2C)o1 ZINC000158137958 261159447 /nfs/dbraw/zinc/15/94/47/261159447.db2.gz WXMIBLGPPRVXLE-CHWSQXEVSA-N 0 1 288.347 4.216 10 5 CIBEMN CCCCc1c(O)c2cccc3c4ccccc4n(c32)c1=O ZINC000002144911 567844915 /nfs/dbraw/zinc/84/49/15/567844915.db2.gz NAYCLDMCMZFIFQ-UHFFFAOYSA-N 0 1 291.350 4.092 10 5 CIBEMN CC[C@H](N[C@@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1 ZINC000036960095 260057499 /nfs/dbraw/zinc/05/74/99/260057499.db2.gz NRPXNOYOWRWTQM-WFASDCNBSA-N 0 1 288.347 4.298 10 5 CIBEMN CCC[C@H](N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738588 172391676 /nfs/dbraw/zinc/39/16/76/172391676.db2.gz YWTNNWFLCMAZQQ-DOMZBBRYSA-N 0 1 288.347 4.380 10 5 CIBEMN Cc1ccc([C@@H](C)N[C@H](C)c2cccc([N+](=O)[O-])c2C)o1 ZINC000158138547 261159286 /nfs/dbraw/zinc/15/92/86/261159286.db2.gz RMJWNDYEYMJNEZ-CHWSQXEVSA-N 0 1 288.347 4.216 10 5 CIBEMN C[C@@H](NCc1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-] ZINC000020526290 262246392 /nfs/dbraw/zinc/24/63/92/262246392.db2.gz OOFJHTTXBZHOII-LLVKDONJSA-N 0 1 290.750 4.099 10 5 CIBEMN CC[C@H](N[C@@H](C)c1cncc(C)c1)c1cccc([N+](=O)[O-])c1 ZINC000184381037 327827495 /nfs/dbraw/zinc/82/74/95/327827495.db2.gz ICUBJGPBWDPHDQ-GUYCJALGSA-N 0 1 299.374 4.100 10 5 CIBEMN