smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(SCC(=O)[O-])n1/N=C/c1ccccc1[O-] ZINC000027525663 538270182 /nfs/dbraw/zinc/27/01/82/538270182.db2.gz OLFVVXVIVOAEQR-AWNIVKPZSA-N -2 3 292.320 1.351 50 30 CDEAHL Cc1n[n-]c(N/N=C/c2cc(Cl)ccc2[O-])nc1=O ZINC000015015596 356404048 /nfs/dbraw/zinc/40/40/48/356404048.db2.gz LVXVSLKONBCSON-WLRTZDKTSA-N -2 3 279.687 1.278 50 30 CDEAHL O=C([O-])[C@H](/N=C/c1ccccc1[O-])[C@@H](O)c1ccccc1 ZINC000019703137 374776786 /nfs/dbraw/zinc/77/67/86/374776786.db2.gz GFGFDSRGTDIDCD-BIJYSIMDSA-N -2 3 285.299 1.998 50 30 biogenic CDEAHL CC(=O)C(=N[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(C)=O ZINC000004071032 526387458 /nfs/dbraw/zinc/38/74/58/526387458.db2.gz JNNKQQPGCFEXOQ-UHFFFAOYSA-N -2 3 293.235 1.239 50 30 CDEAHL COC(=O)/C(Cc1ccc([O-])c(Br)c1)=N/[O-] ZINC000100544487 358831835 /nfs/dbraw/zinc/83/18/35/358831835.db2.gz AMXHNFGHJPBXSJ-XYOKQWHBSA-N -2 3 288.097 1.700 50 30 CDEAHL C/C(=N\Cc1ccccc1)c1c([O-])[n-]c(=O)sc1=O ZINC000014291778 366151084 /nfs/dbraw/zinc/15/10/84/366151084.db2.gz PFGXESHFQSWQIX-RIYZIHGNSA-N -2 3 276.317 1.511 50 30 CDEAHL O=C([O-])COc1ccc(/C=N/[O-])cc1Br ZINC000000476684 367046636 /nfs/dbraw/zinc/04/66/36/367046636.db2.gz XMHMRZFTVRGUGS-NYYWCZLTSA-N -2 3 274.070 1.721 50 30 CDEAHL CCOc1cc(C=NNC([S-])=NC)cc([N+](=O)[O-])c1[O-] ZINC000036046586 356857203 /nfs/dbraw/zinc/85/72/03/356857203.db2.gz LQIKUNSBCAMEBB-MLPAPPSSSA-N -2 3 298.324 1.538 50 30 CDEAHL C=CC[C@]1(C(=O)[O-])CCCN(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000091725996 180242346 /nfs/dbraw/zinc/24/23/46/180242346.db2.gz TUYJRMOGLIIESR-AWEZNQCLSA-N -2 3 293.323 1.351 50 30 CDEAHL Cc1n[n-]c(=S)n(N=Cc2ccccc2[O-])c1=O ZINC000000453400 355912396 /nfs/dbraw/zinc/91/23/96/355912396.db2.gz DSCMESPTGXSZSK-WUXMJOGZSA-N -2 3 262.294 1.197 50 30 CDEAHL COC(=O)C(Cc1ccc([O-])c(Br)c1)=N[O-] ZINC000252517130 377689757 /nfs/dbraw/zinc/68/97/57/377689757.db2.gz AMXHNFGHJPBXSJ-UHFFFAOYSA-N -2 3 288.097 1.700 50 30 CDEAHL CC[C@H](C)[C@H](/N=C/c1c([O-])c(C)ncc1CO)C(=O)[O-] ZINC000002527980 390143180 /nfs/dbraw/zinc/14/31/80/390143180.db2.gz PCZJHAUMLMSSGY-KYGRXHNOSA-N -2 3 280.324 1.506 50 30 CDEAHL N#Cc1nc(NN=C2C=CC([O-])=CC2=O)[n-]c1C#N ZINC000004817943 170022515 /nfs/dbraw/zinc/02/25/15/170022515.db2.gz CYLKDQQLGNVFKY-WUKNDPDISA-N -2 3 254.209 1.980 50 30 CDEAHL N#Cc1nc(NN=C2C=CC(=O)C=C2[O-])[n-]c1C#N ZINC000004817943 170022517 /nfs/dbraw/zinc/02/25/17/170022517.db2.gz CYLKDQQLGNVFKY-WUKNDPDISA-N -2 3 254.209 1.980 50 30 CDEAHL N#Cc1nc(N=Nc2ccc([O-])cc2O)[n-]c1C#N ZINC000004817943 170022518 /nfs/dbraw/zinc/02/25/18/170022518.db2.gz CYLKDQQLGNVFKY-WUKNDPDISA-N -2 3 254.209 1.980 50 30 CDEAHL C=C(C)C(=O)Nc1ccc([N-]S(C)(=O)=O)c([O-])c1 ZINC000009435148 170376925 /nfs/dbraw/zinc/37/69/25/170376925.db2.gz HRBJBJSKLARFRA-UHFFFAOYSA-N -2 3 270.310 1.278 50 30 CDEAHL C/C(=N/Cc1ccccc1)c1c([O-])[n-]c(=O)sc1=O ZINC000225368256 359583100 /nfs/dbraw/zinc/58/31/00/359583100.db2.gz PFGXESHFQSWQIX-ZSOIEALJSA-N -2 3 276.317 1.511 50 30 CDEAHL Cc1n[n-]c(N/N=C/c2c([O-])ccc3ccccc32)nc1=O ZINC000008763411 170354942 /nfs/dbraw/zinc/35/49/42/170354942.db2.gz JRIQEJHWIVZQGV-LZYBPNLTSA-N -2 3 295.302 1.778 50 30 CDEAHL CCCCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000034803911 356820467 /nfs/dbraw/zinc/82/04/67/356820467.db2.gz ITCAYUFDTCVNTE-UHFFFAOYSA-N -4 3 290.189 1.348 50 30 CDEAHL CC(C)(C)c1nnc(NN=Cc2ccccc2[O-])[n-]c1=O ZINC000004136556 375889308 /nfs/dbraw/zinc/88/93/08/375889308.db2.gz FVCRTPXUMRASEQ-OVCLIPMQSA-N -2 3 287.323 1.614 50 30 CDEAHL COc1ccc(C=NNc2n[n-]c(=S)[n-]2)c(OC)c1 ZINC000008473028 170336843 /nfs/dbraw/zinc/33/68/43/170336843.db2.gz QVNOASKSCZFVQN-WUXMJOGZSA-N -2 3 279.325 1.930 50 30 CDEAHL CC1(C)[C@H](C(=O)Nc2nc(C(F)(F)F)n[n-]2)[C@@H]1C(=O)[O-] ZINC000072400630 357429907 /nfs/dbraw/zinc/42/99/07/357429907.db2.gz JFDGTENKQSSIEO-IUYQGCFVSA-N -2 3 292.217 1.768 50 30 CDEAHL CC1(C)[C@H](C(=O)Nc2nnc(C(F)(F)F)[n-]2)[C@@H]1C(=O)[O-] ZINC000072400630 357429909 /nfs/dbraw/zinc/42/99/09/357429909.db2.gz JFDGTENKQSSIEO-IUYQGCFVSA-N -2 3 292.217 1.768 50 30 CDEAHL Cc1ccc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)o1 ZINC000020803262 171273292 /nfs/dbraw/zinc/27/32/92/171273292.db2.gz RJCXUWQHNCLKLT-SNAWJCMRSA-N -2 3 279.273 1.300 50 30 CDEAHL O=C([O-])C(Cc1ccc([O-])c(Br)c1)=NO ZINC000242592416 376022039 /nfs/dbraw/zinc/02/20/39/376022039.db2.gz OTQJUBTXGZWKKA-UHFFFAOYSA-N -2 3 274.070 1.612 50 30 CDEAHL COc1ccc(C([O-])=C2[C@@]3(C#N)C(=O)[N-]C(=O)[C@@]23C#N)cc1 ZINC000035325170 341994869 /nfs/dbraw/zinc/99/48/69/341994869.db2.gz DEJKTODKRQGORY-SHHSBJBSSA-N -2 3 295.254 1.024 50 30 CDEAHL N[C@H](CSC(=S)[N-]Cc1ccccc1)C(=O)[O-] ZINC000003874908 356012076 /nfs/dbraw/zinc/01/20/76/356012076.db2.gz RSTSYGXUDMJEFP-SECBINFHSA-N -2 3 270.379 1.618 50 30 CDEAHL CN=C([S-])NN=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000001905275 346734355 /nfs/dbraw/zinc/73/43/55/346734355.db2.gz VNKUTKNGOVOSOB-UHFFFAOYSA-N -2 3 254.271 1.140 50 30 CDEAHL CCN(CC)c1ccc(C=[NH+][N-]c2nnn[n-]2)c([O-])c1 ZINC000101898421 397822775 /nfs/dbraw/zinc/82/27/75/397822775.db2.gz SPGVEFBNXXDCMT-JYRVWZFOSA-N -2 3 275.316 1.198 50 30 CDEAHL Cc1nnc(SCC(=O)[O-])n1/N=C/c1ccc([O-])cc1 ZINC000002544707 367545742 /nfs/dbraw/zinc/54/57/42/367545742.db2.gz MCFAKNDERAPPTQ-AWNIVKPZSA-N -2 3 292.320 1.351 50 30 CDEAHL CCn1c2ccccc2c2c(C#N)c([O-])[n-]c(=O)c2c1=O ZINC000170624554 288683607 /nfs/dbraw/zinc/68/36/07/288683607.db2.gz UMGAMVVRHJMSCM-UHFFFAOYSA-N -2 3 281.271 1.392 50 30 CDEAHL COCc1nc(NC(=O)Cc2ccccc2C(=O)[O-])n[n-]1 ZINC000071288252 176110627 /nfs/dbraw/zinc/11/06/27/176110627.db2.gz YEDGYXDLTAUNDW-UHFFFAOYSA-N -2 3 290.279 1.480 50 30 CDEAHL CCOc1cc(C=NNC([S-])=NC)cc([N+](=O)[O-])c1[O-] ZINC000019793751 374791194 /nfs/dbraw/zinc/79/11/94/374791194.db2.gz LQIKUNSBCAMEBB-AWNIVKPZSA-N -2 3 298.324 1.538 50 30 CDEAHL C=CCN=C([S-])NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC000252477730 367548136 /nfs/dbraw/zinc/54/81/36/367548136.db2.gz UURYVTAUSFWKFP-UHFFFAOYSA-N -3 3 296.308 1.401 50 30 CDEAHL N#Cc1ccc(CSc2nc([O-])cc(=O)[n-]2)cc1 ZINC000016669769 360399949 /nfs/dbraw/zinc/39/99/49/360399949.db2.gz AOYJOZKEESPUBJ-UHFFFAOYSA-N -2 3 259.290 1.639 50 30 CDEAHL O=c1[n-][nH]c(=O)c2cccc(N=Cc3cccc([O-])c3)c12 ZINC000000065051 358116206 /nfs/dbraw/zinc/11/62/06/358116206.db2.gz QBXKXGNTMJIOSL-LZYBPNLTSA-N -2 3 281.271 1.673 50 30 CDEAHL C[C@H](CS(=O)(=O)[N-]c1cccc(C#N)c1)C(=O)[O-] ZINC000019984038 170960342 /nfs/dbraw/zinc/96/03/42/170960342.db2.gz FTYPKCPWRASREP-MRVPVSSYSA-N -2 3 268.294 1.021 50 30 CDEAHL O=C([O-])/C(Cc1ccc([O-])c(Br)c1)=N/O ZINC000100544910 358831524 /nfs/dbraw/zinc/83/15/24/358831524.db2.gz OTQJUBTXGZWKKA-YRNVUSSQSA-N -2 3 274.070 1.612 50 30 CDEAHL C=CC[C@@]1(C(=O)[O-])CCCN(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000091725998 180241836 /nfs/dbraw/zinc/24/18/36/180241836.db2.gz TUYJRMOGLIIESR-CQSZACIVSA-N -2 3 293.323 1.351 50 30 CDEAHL O=C([O-])/C(Cc1ccc([O-])c(Br)c1)=N\O ZINC000081213644 358118654 /nfs/dbraw/zinc/11/86/54/358118654.db2.gz OTQJUBTXGZWKKA-XFFZJAGNSA-N -2 3 274.070 1.612 50 30 CDEAHL C=CCN=C([S-])NN=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000001912936 355955573 /nfs/dbraw/zinc/95/55/73/355955573.db2.gz DJABYGMFSRZEDA-NTUHNPAUSA-N -2 3 280.309 1.696 50 30 CDEAHL C[C@@H](CS(=O)(=O)[N-]c1cccc(C#N)c1)C(=O)[O-] ZINC000019984034 374833298 /nfs/dbraw/zinc/83/32/98/374833298.db2.gz FTYPKCPWRASREP-QMMMGPOBSA-N -2 3 268.294 1.021 50 30 CDEAHL C=CCc1cccc(/C=N/CCS(=O)(=O)[O-])c1[O-] ZINC000019707932 356497062 /nfs/dbraw/zinc/49/70/62/356497062.db2.gz QGENCRWXRCVNCU-UKTHLTGXSA-N -2 3 269.322 1.427 50 30 CDEAHL O=c1[n-][nH]c(=O)c2cccc(N=Cc3cccc([O-])c3)c12 ZINC000252625057 369341291 /nfs/dbraw/zinc/34/12/91/369341291.db2.gz QBXKXGNTMJIOSL-UHFFFAOYSA-N -2 3 281.271 1.673 50 30 CDEAHL O=c1c2ccccc2nc(NN=Cc2ccccc2[O-])n1[O-] ZINC000005443673 170099903 /nfs/dbraw/zinc/09/99/03/170099903.db2.gz DLZLEGQTHLAMLH-CXUHLZMHSA-N -2 3 296.286 1.785 50 30 CDEAHL CCN=C([S-])NN=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000036084712 260153195 /nfs/dbraw/zinc/15/31/95/260153195.db2.gz MKIARQGJLAMQQJ-WUXMJOGZSA-N -2 3 268.298 1.530 50 30 CDEAHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072400634 357429918 /nfs/dbraw/zinc/42/99/18/357429918.db2.gz JFDGTENKQSSIEO-DMTCNVIQSA-N -2 3 292.217 1.768 50 30 CDEAHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072400634 357429925 /nfs/dbraw/zinc/42/99/25/357429925.db2.gz JFDGTENKQSSIEO-DMTCNVIQSA-N -2 3 292.217 1.768 50 30 CDEAHL N[C@@H](CSC(=S)[N-]Cc1ccccc1)C(=O)[O-] ZINC000003874906 356012345 /nfs/dbraw/zinc/01/23/45/356012345.db2.gz RSTSYGXUDMJEFP-VIFPVBQESA-N -2 3 270.379 1.618 50 30 in-vitro CDEAHL O=C(Nc1nncs1)c1c([O-])[n-]c2ccccc2c1=O ZINC000005819318 170143470 /nfs/dbraw/zinc/14/34/70/170143470.db2.gz DEGCCTINXYXTHN-UHFFFAOYSA-N -2 3 288.288 1.722 50 30 CDEAHL COC(=O)/C(Cc1ccc([O-])c(Br)c1)=N\[O-] ZINC000081213592 358118600 /nfs/dbraw/zinc/11/86/00/358118600.db2.gz AMXHNFGHJPBXSJ-WQLSENKSSA-N -2 3 288.097 1.700 50 30 CDEAHL O=[N+]([O-])c1ccc([O-])c(C=NNc2n[nH]c(=S)[n-]2)c1 ZINC000036610902 362205154 /nfs/dbraw/zinc/20/51/54/362205154.db2.gz ATSYAVAIEONEQW-ONNFQVAWSA-N -3 3 280.269 1.527 50 30 CDEAHL O=[N+]([O-])c1ccc([O-])c(C=NNc2n[n-]c(=S)[n-]2)c1 ZINC000036610902 362205161 /nfs/dbraw/zinc/20/51/61/362205161.db2.gz ATSYAVAIEONEQW-ONNFQVAWSA-N -3 3 280.269 1.527 50 30 CDEAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072400633 357429679 /nfs/dbraw/zinc/42/96/79/357429679.db2.gz JFDGTENKQSSIEO-IMJSIDKUSA-N -2 3 292.217 1.768 50 30 CDEAHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072400633 357429681 /nfs/dbraw/zinc/42/96/81/357429681.db2.gz JFDGTENKQSSIEO-IMJSIDKUSA-N -2 3 292.217 1.768 50 30 CDEAHL CCOc1cc(CN=Nc2nnn[n-]2)cc(Cl)c1[O-] ZINC000101898573 364738657 /nfs/dbraw/zinc/73/86/57/364738657.db2.gz GNYSTVLTTSFNCC-LFYBBSHMSA-N -2 3 282.691 1.403 50 30 CDEAHL CCOc1cc(CN=Nc2nn[n-]n2)cc(Cl)c1[O-] ZINC000101898573 364738666 /nfs/dbraw/zinc/73/86/66/364738666.db2.gz GNYSTVLTTSFNCC-LFYBBSHMSA-N -2 3 282.691 1.403 50 30 CDEAHL O=S(=O)([O-])OCC/N=C/c1c([O-])ccc2ccccc21 ZINC000020436303 171202143 /nfs/dbraw/zinc/20/21/43/171202143.db2.gz KKYYUIXGHKIBID-NTEUORMPSA-N -2 3 295.316 1.784 50 30 CDEAHL Cc1ncc(CO)c(/C=N/N=C/c2ccccc2[O-])c1[O-] ZINC000003000467 355991088 /nfs/dbraw/zinc/99/10/88/355991088.db2.gz KJYPTZSGYYAXJO-ZEELXFFVSA-N -2 3 285.303 1.747 50 30 CDEAHL O=c1cn[n-]c(N/N=C/c2c([O-])ccc3ccccc32)n1 ZINC000003945138 356013965 /nfs/dbraw/zinc/01/39/65/356013965.db2.gz AEWPVFDJIWNVFX-VIZOYTHASA-N -2 3 281.275 1.470 50 30 CDEAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072400632 357429868 /nfs/dbraw/zinc/42/98/68/357429868.db2.gz JFDGTENKQSSIEO-QWWZWVQMSA-N -2 3 292.217 1.768 50 30 CDEAHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072400632 357429870 /nfs/dbraw/zinc/42/98/70/357429870.db2.gz JFDGTENKQSSIEO-QWWZWVQMSA-N -2 3 292.217 1.768 50 30 CDEAHL O=C1[N-]C(=O)c2cc(-c3ccc(/C=N/[O-])o3)ccc21 ZINC000000053993 169519358 /nfs/dbraw/zinc/51/93/58/169519358.db2.gz PZKPUINIVWFTGF-MKMNVTDBSA-N -2 3 256.217 1.638 50 30 CDEAHL CCN=C([S-])NN=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000001806460 346613801 /nfs/dbraw/zinc/61/38/01/346613801.db2.gz MKIARQGJLAMQQJ-UHFFFAOYSA-N -2 3 268.298 1.530 50 30 CDEAHL CC(=O)C(N=Nc1cc([N+](=O)[O-])ccc1[O-])=C(C)[O-] ZINC000035982127 356854097 /nfs/dbraw/zinc/85/40/97/356854097.db2.gz YEJJSLXCIXZVJX-UHFFFAOYSA-N -2 3 265.225 1.246 50 30 CDEAHL [O-]c1ccc(Br)cc1CN=Nc1nnn[n-]1 ZINC000004348571 356028674 /nfs/dbraw/zinc/02/86/74/356028674.db2.gz CMARWCSDKKGUQE-ONNFQVAWSA-N -2 3 283.089 1.114 50 30 CDEAHL [O-]c1ccc(Br)cc1CN=Nc1nn[n-]n1 ZINC000004348571 356028679 /nfs/dbraw/zinc/02/86/79/356028679.db2.gz CMARWCSDKKGUQE-ONNFQVAWSA-N -2 3 283.089 1.114 50 30 CDEAHL N#C[C@@]12C(=C([O-])c3ccccc3)[C@]1(C#N)C(=O)[N-]C2=O ZINC000035323776 341994945 /nfs/dbraw/zinc/99/49/45/341994945.db2.gz MNHCXUORFGREIR-OJNYZHBWSA-N -2 3 265.228 1.016 50 30 CDEAHL Cc1ncc(CO)c(/C=C2\Oc3cc([O-])ccc3C2=O)c1[O-] ZINC000008764875 170354695 /nfs/dbraw/zinc/35/46/95/170354695.db2.gz SLWOKPZBDQBSER-RZNTYIFUSA-N -2 3 299.282 1.910 50 30 biogenic CDEAHL CCN(CC)c1ccc(C=[NH+][N-]c2nnn[n-]2)c([O-])c1 ZINC000100847422 356817267 /nfs/dbraw/zinc/81/72/67/356817267.db2.gz SPGVEFBNXXDCMT-MDWZMJQESA-N -2 3 275.316 1.198 50 30 CDEAHL C=CCSc1nc([O-])c(CCOCC)c(=O)[n-]1 ZINC000013957231 361363105 /nfs/dbraw/zinc/36/31/05/361363105.db2.gz CQCJURZEONFTTK-UHFFFAOYSA-N -2 3 256.327 1.333 50 30 CDEAHL