smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000120879037 495476793 /nfs/dbraw/zinc/47/67/93/495476793.db2.gz HGJIXNGGQOCCKF-YVEFUNNKSA-N 0 2 371.393 3.084 10 5 FGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000179526696 495629462 /nfs/dbraw/zinc/62/94/62/495629462.db2.gz LWQMAVRXUIZSSV-KBXCAEBGSA-N 0 2 356.378 3.029 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000157398376 496470669 /nfs/dbraw/zinc/47/06/69/496470669.db2.gz AUFKPAGDKFYZJG-WBVHZDCISA-N 0 2 356.378 3.029 10 5 FGBELN O=c1nc2n(-c3ccc(Cl)cc3)c3c(Cl)cccc3cc-2c(=O)[nH]1 ZINC000096286464 495009843 /nfs/dbraw/zinc/00/98/43/495009843.db2.gz CRIJYCLTRQPCGQ-UHFFFAOYSA-N 0 2 358.184 3.486 10 5 FGBELN C[C@H](NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccc(Cl)s1 ZINC000123706772 495173595 /nfs/dbraw/zinc/17/35/95/495173595.db2.gz WOQJVMCDCCDULS-ZETCQYMHSA-N 0 2 364.807 3.488 10 5 FGBELN CCc1csc([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)C2)n1 ZINC000113440576 495306188 /nfs/dbraw/zinc/30/61/88/495306188.db2.gz CCIHEHDSDZZEGX-GFCCVEGCSA-N 0 2 361.423 3.339 10 5 FGBELN O=C(N[C@H](Cc1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])c(O)c1 ZINC000150921274 495681611 /nfs/dbraw/zinc/68/16/11/495681611.db2.gz JMVURZNURIGBJX-CQSZACIVSA-N 0 2 354.284 3.204 10 5 FGBELN CCn1cnc2c1ccc(NS(=O)(=O)c1ccc(C)cc1)c2[N+](=O)[O-] ZINC000005328251 204203011 /nfs/dbraw/zinc/20/30/11/204203011.db2.gz PPCFIZXEZZPYAO-UHFFFAOYSA-N 0 2 360.395 3.074 10 5 FGBELN O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)c1ccc([N+](=O)[O-])c(O)c1 ZINC000150921244 495681440 /nfs/dbraw/zinc/68/14/40/495681440.db2.gz JMVURZNURIGBJX-AWEZNQCLSA-N 0 2 354.284 3.204 10 5 FGBELN O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3ccccc3s2)ccc1F ZINC000226862871 209369315 /nfs/dbraw/zinc/36/93/15/209369315.db2.gz GSCARXJZPVGYIO-UHFFFAOYSA-N 0 2 353.356 3.144 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000184833007 496548809 /nfs/dbraw/zinc/54/88/09/496548809.db2.gz YRYWQMYRYWHMOJ-YOEHRIQHSA-N 0 2 356.378 3.029 10 5 FGBELN Cc1cc(C)cc(-n2c3cc(Cl)ccc3cc3c(=O)[nH]c(=O)nc2-3)c1 ZINC000041076619 494147475 /nfs/dbraw/zinc/14/74/75/494147475.db2.gz OWDBNUYGVXRIKW-UHFFFAOYSA-N 0 2 351.793 3.449 10 5 FGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000179526708 495629211 /nfs/dbraw/zinc/62/92/11/495629211.db2.gz LWQMAVRXUIZSSV-KSSFIOAISA-N 0 2 356.378 3.029 10 5 FGBELN COc1cc(C[N@H+]2CC[C@H](CNc3cccc(C)[nH+]3)C2)c([N+](=O)[O-])cc1F ZINC000184219666 496291973 /nfs/dbraw/zinc/29/19/73/496291973.db2.gz GQSDHOCLTFETAU-CQSZACIVSA-N 0 2 374.416 3.380 10 5 FGBELN CCc1csc([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)n1 ZINC000184780807 496530651 /nfs/dbraw/zinc/53/06/51/496530651.db2.gz BIOBOUNLUBJWEA-LLVKDONJSA-N 0 2 361.423 3.339 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000184833028 496549412 /nfs/dbraw/zinc/54/94/12/496549412.db2.gz YRYWQMYRYWHMOJ-RHSMWYFYSA-N 0 2 356.378 3.029 10 5 FGBELN CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000120878876 495476305 /nfs/dbraw/zinc/47/63/05/495476305.db2.gz HGJIXNGGQOCCKF-SJKOYZFVSA-N 0 2 371.393 3.084 10 5 FGBELN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000120878690 495476589 /nfs/dbraw/zinc/47/65/89/495476589.db2.gz HGJIXNGGQOCCKF-SJCJKPOMSA-N 0 2 371.393 3.084 10 5 FGBELN CC(C)c1nc(C2(NC(=O)c3cc([N+](=O)[O-])ccc3O)CCCC2)no1 ZINC000182077642 496661092 /nfs/dbraw/zinc/66/10/92/496661092.db2.gz VDMZKTMFOIJKDX-UHFFFAOYSA-N 0 2 360.370 3.006 10 5 FGBELN Cc1cc(Nc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000004683889 571159942 /nfs/dbraw/zinc/15/99/42/571159942.db2.gz NFQGXRNLFUDSMX-STQMWFEESA-N 0 2 368.349 3.090 10 5 FGBELN Cc1ccccc1C(=O)N[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C(C)C ZINC000120882823 495476991 /nfs/dbraw/zinc/47/69/91/495476991.db2.gz APVCAPPULUBKAT-KRWDZBQOSA-N 0 2 371.393 3.002 10 5 FGBELN Cc1ccc(-n2c3nc4ccccc4cc3cc3c(=O)[nH]c(=O)nc2-3)cc1C ZINC000041074089 210044971 /nfs/dbraw/zinc/04/49/71/210044971.db2.gz NIXGBZLGFQKKMB-UHFFFAOYSA-N 0 2 368.396 3.344 10 5 FGBELN O=c1nc2n(-c3ccc(Cl)cc3)c3nc4ccccc4cc3cc-2c(=O)[nH]1 ZINC000041074093 210044510 /nfs/dbraw/zinc/04/45/10/210044510.db2.gz KTHMOLIUYIPRMB-UHFFFAOYSA-N 0 2 374.787 3.380 10 5 FGBELN Cc1ccc(-n2c3nc4ccc(C)cc4cc3cc3c(=O)[nH]c(=O)nc2-3)cc1 ZINC000041074085 210044299 /nfs/dbraw/zinc/04/42/99/210044299.db2.gz DRNQVHYPFCPLSR-UHFFFAOYSA-N 0 2 368.396 3.344 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000157398122 496470824 /nfs/dbraw/zinc/47/08/24/496470824.db2.gz AUFKPAGDKFYZJG-RDJZCZTQSA-N 0 2 356.378 3.029 10 5 FGBELN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000102784710 570838520 /nfs/dbraw/zinc/83/85/20/570838520.db2.gz NFQGXRNLFUDSMX-CHWSQXEVSA-N 0 2 368.349 3.090 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000184832987 496549134 /nfs/dbraw/zinc/54/91/34/496549134.db2.gz YRYWQMYRYWHMOJ-WMLDXEAASA-N 0 2 356.378 3.029 10 5 FGBELN O=[N+]([O-])c1cc(-c2nc(-c3ccc(Br)o3)n[nH]2)ccc1O ZINC000072237703 494146049 /nfs/dbraw/zinc/14/60/49/494146049.db2.gz HXGMXFNQMNGYRT-UHFFFAOYSA-N 0 2 351.116 3.108 10 5 FGBELN Cc1ccc2nc([N-]c3ncnc(-n4cc[nH+]c4)c3[N+](=O)[O-])sc2c1 ZINC000040650587 205076304 /nfs/dbraw/zinc/07/63/04/205076304.db2.gz LZSVIRODYQYETL-UHFFFAOYSA-N 0 2 353.367 3.232 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000157398224 496469943 /nfs/dbraw/zinc/46/99/43/496469943.db2.gz AUFKPAGDKFYZJG-NVXWUHKLSA-N 0 2 356.378 3.029 10 5 FGBELN Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C(C)C ZINC000120882995 495476956 /nfs/dbraw/zinc/47/69/56/495476956.db2.gz APVCAPPULUBKAT-QGZVFWFLSA-N 0 2 371.393 3.002 10 5 FGBELN CC(C)Oc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-] ZINC000040647356 205074505 /nfs/dbraw/zinc/07/45/05/205074505.db2.gz UHKPZJKKLFGWQG-UHFFFAOYSA-N 0 2 354.164 3.073 10 5 FGBELN O=c1nc2n(-c3cccc(Cl)c3)c3c(Cl)cccc3cc-2c(=O)[nH]1 ZINC000096286463 495010031 /nfs/dbraw/zinc/01/00/31/495010031.db2.gz ONLYFDZWVSVUGC-UHFFFAOYSA-N 0 2 358.184 3.486 10 5 FGBELN Cc1ccc2nc3c(cc2c1)cc1c(=O)[nH]c(=O)nc-1n3-c1ccccc1 ZINC000041074083 494147639 /nfs/dbraw/zinc/14/76/39/494147639.db2.gz VXWVXIGWFKLHAT-UHFFFAOYSA-N 0 2 354.369 3.035 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000184833047 496550223 /nfs/dbraw/zinc/55/02/23/496550223.db2.gz YRYWQMYRYWHMOJ-PBHICJAKSA-N 0 2 356.378 3.029 10 5 FGBELN CC(=O)c1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc1 ZINC000033471621 208095114 /nfs/dbraw/zinc/09/51/14/208095114.db2.gz DTIRTOFHTRIFEG-SOFGYWHQSA-N 0 2 367.317 3.017 10 5 FGBELN O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccc(Br)o3)n[nH]2)c1 ZINC000072237769 494145475 /nfs/dbraw/zinc/14/54/75/494145475.db2.gz GADIKEGENCBECM-UHFFFAOYSA-N 0 2 351.116 3.108 10 5 FGBELN CC1(C)CO[C@@H](c2ccccc2)CN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000179475791 495606089 /nfs/dbraw/zinc/60/60/89/495606089.db2.gz OUHPZRCWQKPZIP-QGZVFWFLSA-N 0 2 356.378 3.293 10 5 FGBELN CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000120878536 495476144 /nfs/dbraw/zinc/47/61/44/495476144.db2.gz HGJIXNGGQOCCKF-PXAZEXFGSA-N 0 2 371.393 3.084 10 5 FGBELN CCc1csc([C@H]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3O)C2)n1 ZINC000179497437 495615494 /nfs/dbraw/zinc/61/54/94/495615494.db2.gz UENRTDFCIIPGGK-NSHDSACASA-N 0 2 361.423 3.339 10 5 FGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000179526730 495628784 /nfs/dbraw/zinc/62/87/84/495628784.db2.gz LWQMAVRXUIZSSV-KDOFPFPSSA-N 0 2 356.378 3.029 10 5 FGBELN Cc1cccc2sc([N-]c3ncnc(-n4cc[nH+]c4)c3[N+](=O)[O-])nc21 ZINC000040650488 211751997 /nfs/dbraw/zinc/75/19/97/211751997.db2.gz ZDFGSSNOCWAFKS-UHFFFAOYSA-N 0 2 353.367 3.232 10 5 FGBELN CCc1csc([C@@H]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3O)C2)n1 ZINC000179497428 495614856 /nfs/dbraw/zinc/61/48/56/495614856.db2.gz UENRTDFCIIPGGK-LLVKDONJSA-N 0 2 361.423 3.339 10 5 FGBELN O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(cccc2[N+](=O)[O-])c1=O ZINC000584655818 507436613 /nfs/dbraw/zinc/43/66/13/507436613.db2.gz YAZSYUUIYQLMKE-UHFFFAOYSA-N 0 2 367.405 3.135 10 5 FGBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000157397989 496471011 /nfs/dbraw/zinc/47/10/11/496471011.db2.gz AUFKPAGDKFYZJG-DOTOQJQBSA-N 0 2 356.378 3.029 10 5 FGBELN O=C(c1ccc(O)c(I)c1)c1ccccc1[N+](=O)[O-] ZINC000584609149 507430948 /nfs/dbraw/zinc/43/09/48/507430948.db2.gz VHESEWUWDTULLD-UHFFFAOYSA-N 0 2 369.114 3.136 10 5 FGBELN Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])on1 ZINC000102784708 570838014 /nfs/dbraw/zinc/83/80/14/570838014.db2.gz NFQGXRNLFUDSMX-BETUJISGSA-N 0 2 368.349 3.090 10 5 FGBELN CCc1csc([C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)C2)n1 ZINC000113440579 495305949 /nfs/dbraw/zinc/30/59/49/495305949.db2.gz CCIHEHDSDZZEGX-LBPRGKRZSA-N 0 2 361.423 3.339 10 5 FGBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000179526719 495628854 /nfs/dbraw/zinc/62/88/54/495628854.db2.gz LWQMAVRXUIZSSV-RDTXWAMCSA-N 0 2 356.378 3.029 10 5 FGBELN CCc1csc([C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)n1 ZINC000184780822 496530350 /nfs/dbraw/zinc/53/03/50/496530350.db2.gz BIOBOUNLUBJWEA-NSHDSACASA-N 0 2 361.423 3.339 10 5 FGBELN CC1(C)CO[C@H](c2ccccc2)CN1C(=O)c1cc([N+](=O)[O-])ccc1O ZINC000179475779 495606303 /nfs/dbraw/zinc/60/63/03/495606303.db2.gz OUHPZRCWQKPZIP-KRWDZBQOSA-N 0 2 356.378 3.293 10 5 FGBELN CC(C)c1nc(C2(NC(=O)c3ccc([N+](=O)[O-])cc3O)CCCC2)no1 ZINC000187665036 496526467 /nfs/dbraw/zinc/52/64/67/496526467.db2.gz VYVASVUGNPEIQN-UHFFFAOYSA-N 0 2 360.370 3.006 10 5 FGBELN C[C@@H](NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccc(Cl)s1 ZINC000123706973 495173689 /nfs/dbraw/zinc/17/36/89/495173689.db2.gz WOQJVMCDCCDULS-SSDOTTSWSA-N 0 2 364.807 3.488 10 5 FGBELN