smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C=CC1=O ZINC000263590328 231043856 /nfs/dbraw/zinc/04/38/56/231043856.db2.gz OQANPHBRHBJGNZ-UHFFFAOYSA-N -2 0 398.400 1.800 50 30 GDEARL O=c1cnnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]1 ZINC000003945144 530535227 /nfs/dbraw/zinc/53/52/27/530535227.db2.gz WPOLPJJTHHOECA-QLKAYGNNSA-N -2 0 389.007 1.842 50 30 GDEARL COC(=O)/C(=N\[N-]c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccccc1F ZINC000098212058 522739264 /nfs/dbraw/zinc/73/92/64/522739264.db2.gz DPBMQFWHTUYQLT-XMHGGMMESA-N -2 0 380.353 1.896 50 30 GDEARL C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)[O-])CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-] ZINC000059211674 291105884 /nfs/dbraw/zinc/10/58/84/291105884.db2.gz UYRCHWLYXIQJKK-HMRRIYTKSA-N -3 0 378.421 1.996 50 30 biogenic,in-vitro GDEARL O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)[O-] ZINC000102239930 527261166 /nfs/dbraw/zinc/26/11/66/527261166.db2.gz HVFWAIFDNITFHT-UHFFFAOYSA-N -2 0 378.171 1.150 50 30 GDEARL N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)c4ccc5ccccc5n4)c-3c2=O)cc1 ZINC000018202958 570809378 /nfs/dbraw/zinc/80/93/78/570809378.db2.gz XZQXLMOGBXORHQ-MJGOQNOKSA-N -2 0 395.378 1.807 50 30 GDEARL COc1ccc(-n2c(=O)[nH]c([O-])c(C=NCc3ccc(C(=O)[O-])cc3)c2=O)cc1 ZINC000004678732 570824959 /nfs/dbraw/zinc/82/49/59/570824959.db2.gz CWFMOPOOFQJJNY-SRZZPIQSSA-N -2 0 395.371 1.557 50 30 GDEARL CN(/N=C(/c1nnn[n-]1)c1c([O-])c2ccccc2n(C)c1=O)c1ccccc1 ZINC000103856190 523770592 /nfs/dbraw/zinc/77/05/92/523770592.db2.gz VIIFDOCDPYBWKL-CJLVFECKSA-N -2 0 375.392 1.646 50 30 GDEARL N#Cc1ccc([C@H]2c3c(=O)nc([S-])[n-]c3Oc3nc([S-])[nH]c(=O)c32)cc1 ZINC000005560396 570637906 /nfs/dbraw/zinc/63/79/06/570637906.db2.gz NLDWZJPPSHNCHZ-UHFFFAOYSA-N -3 0 383.414 1.588 50 30 GDEARL N#Cc1cnn(-c2ccccc2[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c1N ZINC000032595783 207399035 /nfs/dbraw/zinc/39/90/35/207399035.db2.gz JNSTYZGELLLWJO-UHFFFAOYSA-N -2 0 389.418 1.887 50 30 GDEARL Cc1[n-][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000009514081 520900199 /nfs/dbraw/zinc/90/01/99/520900199.db2.gz MDZHZSJFVMXMOO-UHFFFAOYSA-N -2 0 387.425 1.168 50 30 GDEARL N#Cc1cnn(-c2ccccc2[N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1N ZINC000024578225 207292270 /nfs/dbraw/zinc/29/22/70/207292270.db2.gz JBFGJXGHTXIPJC-UHFFFAOYSA-N -2 0 383.389 1.825 50 30 GDEARL O=C([O-])c1cccc(NC(=O)C[C@H]2N=C(NN=Cc3ccc(F)cc3)N=C2[O-])c1 ZINC000071285599 526390673 /nfs/dbraw/zinc/39/06/73/526390673.db2.gz PNLGVEXEFCKAKD-SBUZPKSBSA-N -2 0 397.366 1.331 50 30 GDEARL COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cc(C(=O)[O-])ccc3C)c2=O)cc1 ZINC000101649209 570828692 /nfs/dbraw/zinc/82/86/92/570828692.db2.gz UOUCFUQWSJNNNP-UFFVCSGVSA-N -2 0 395.371 1.997 50 30 GDEARL C=CCNC(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1C(=O)[O-] ZINC000009864021 209319062 /nfs/dbraw/zinc/31/90/62/209319062.db2.gz BBQQEUQSSFUFFR-QGZVFWFLSA-N -2 0 396.399 1.726 50 30 GDEARL CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000225387210 531029886 /nfs/dbraw/zinc/02/98/86/531029886.db2.gz XCQAAJCQRWMJTJ-NSHDSACASA-N -2 0 377.344 1.066 50 30 GDEARL O=C([O-])c1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccc(F)cc3)N=C2[O-])cc1 ZINC000072401153 526375142 /nfs/dbraw/zinc/37/51/42/526375142.db2.gz XLDBPOFNFNUPRU-LKKXKRCMSA-N -2 0 397.366 1.331 50 30 GDEARL CCCCCCCCCCOC(=O)CNC(=O)C[C@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000097972979 520018958 /nfs/dbraw/zinc/01/89/58/520018958.db2.gz SSJKBAYWBFNJKN-CYBMUJFWSA-N -2 0 395.474 1.518 50 30 GDEARL N=C(NN=Cc1cc([N+](=O)[O-])ccc1[O-])NN=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000067351005 222146861 /nfs/dbraw/zinc/14/68/61/222146861.db2.gz IDRRFKUWHXYION-ZZDPWUPLSA-N -2 0 387.312 1.396 50 30 GDEARL CCCCCCCCCCOC(=O)CNC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000097972978 520019505 /nfs/dbraw/zinc/01/95/05/520019505.db2.gz SSJKBAYWBFNJKN-ZDUSSCGKSA-N -2 0 395.474 1.518 50 30 GDEARL O=C([O-])c1cccc(/C=N/CC(O)C/N=C/c2cccc(C(=O)[O-])c2O)c1O ZINC000072370078 526387252 /nfs/dbraw/zinc/38/72/52/526387252.db2.gz ABQLNWFWMOLEKM-BPYXDGQXSA-N -2 0 386.360 1.393 50 30 GDEARL Cc1[n-]n(-c2ccccc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccccc1C#N ZINC000013597175 520897786 /nfs/dbraw/zinc/89/77/86/520897786.db2.gz HZSSTGYAEKRDEG-CAPFRKAQSA-N -2 0 383.389 1.996 50 30 GDEARL N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)c4ccc5ccccc5n4)c-3c2=O)cc1 ZINC000103543928 570886729 /nfs/dbraw/zinc/88/67/29/570886729.db2.gz XZQXLMOGBXORHQ-HKUYNNGSSA-N -2 0 395.378 1.807 50 30 GDEARL N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)c4ccc5ccccc5n4)c-3c2=O)cc1 ZINC000016037518 221355966 /nfs/dbraw/zinc/35/59/66/221355966.db2.gz XZQXLMOGBXORHQ-PKOBYXMFSA-N -2 0 395.378 1.807 50 30 GDEARL COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(O)c(C(=O)[O-])c3)c2=O)cc1 ZINC000101760750 570832572 /nfs/dbraw/zinc/83/25/72/570832572.db2.gz ZAIGCUQJCXFHLQ-AWQFTUOYSA-N -2 0 397.343 1.394 50 30 GDEARL O=C([O-])c1cccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccc(F)cc3)N=C2[O-])c1 ZINC000071285600 526390507 /nfs/dbraw/zinc/39/05/07/526390507.db2.gz PNLGVEXEFCKAKD-LKKXKRCMSA-N -2 0 397.366 1.331 50 30 GDEARL C=CCNC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1C(=O)[O-] ZINC000009864016 212235649 /nfs/dbraw/zinc/23/56/49/212235649.db2.gz BBQQEUQSSFUFFR-KRWDZBQOSA-N -2 0 396.399 1.726 50 30 GDEARL O=C([O-])c1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccc(F)cc3)N=C2[O-])cc1 ZINC000072401152 526375008 /nfs/dbraw/zinc/37/50/08/526375008.db2.gz XLDBPOFNFNUPRU-SBUZPKSBSA-N -2 0 397.366 1.331 50 30 GDEARL O=C([O-])CN1C(=O)C(=N[N-]c2nnc3c4ccccc4[nH]c3n2)c2ccccc21 ZINC000004537304 570848146 /nfs/dbraw/zinc/84/81/46/570848146.db2.gz AHIXSHFECKQTKD-XQNSMLJCSA-N -2 0 387.359 1.754 50 30 GDEARL N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)c4ccc5ccccc5n4)c-3c2=O)cc1 ZINC000103543913 570886816 /nfs/dbraw/zinc/88/68/16/570886816.db2.gz XZQXLMOGBXORHQ-IEBWSBKVSA-N -2 0 395.378 1.807 50 30 GDEARL O=C([N-]CC(O)C[N-]C(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000059829390 526570581 /nfs/dbraw/zinc/57/05/81/526570581.db2.gz OOUOVHMFRJFTLE-UHFFFAOYSA-N -2 0 382.154 1.815 50 30 GDEARL