smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1O ZINC000031667466 356768177 /nfs/dbraw/zinc/76/81/77/356768177.db2.gz QTLSIWUYSUDJOH-AUWJEWJLSA-N -1 1 274.280 1.239 40 30 CDEBMM Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\[O-])cc1 ZINC000013122728 357029421 /nfs/dbraw/zinc/02/94/21/357029421.db2.gz INGYIBGIPWINEO-OTYYAQKOSA-N -1 1 271.280 1.726 40 30 CDEBMM CCc1c(C)[nH]c2nnc([N-]C(=O)C(F)(F)F)n2c1=O ZINC000008716762 390968911 /nfs/dbraw/zinc/96/89/11/390968911.db2.gz FOFNUFVYHZWDSQ-UHFFFAOYSA-N -1 1 289.217 1.851 40 30 CDEBMM CCOc1ccccc1C=NNc1nc(C)cc(=O)[n-]1 ZINC000031667474 356768287 /nfs/dbraw/zinc/76/82/87/356768287.db2.gz HVMIVQWDZJMNAM-DHDCSXOGSA-N -1 1 272.308 1.923 40 30 CDEBMM Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2ccc(N(C)C)cc2)n1 ZINC000016958269 356449554 /nfs/dbraw/zinc/44/95/54/356449554.db2.gz QAYYSXWQFPEBMD-ZDUSSCGKSA-N -1 1 298.350 1.326 40 30 CDEBMM N=C1NC(=O)/C(=N\[N-]c2ccccc2[N+](=O)[O-])S1 ZINC000004293289 356026405 /nfs/dbraw/zinc/02/64/05/356026405.db2.gz VLOCYAOEMOJJSE-MDWZMJQESA-N -1 1 265.254 1.118 40 30 CDEBMM Brc1ccc(C=Nc2nnn[n-]2)cc1 ZINC000006505934 356075898 /nfs/dbraw/zinc/07/58/98/356075898.db2.gz ZFVUGJARPRHUID-BJMVGYQFSA-N -1 1 252.075 1.713 40 30 CDEBMM Brc1ccc(C=Nc2nn[n-]n2)cc1 ZINC000006505934 356075901 /nfs/dbraw/zinc/07/59/01/356075901.db2.gz ZFVUGJARPRHUID-BJMVGYQFSA-N -1 1 252.075 1.713 40 30 CDEBMM C=CCN1C(=O)/C(=C/c2cccc(O)c2)C(=O)[N-]C1=S ZINC000230587759 347741220 /nfs/dbraw/zinc/74/12/20/347741220.db2.gz GQHGYUNKFOMOGA-DHZHZOJOSA-N -1 1 288.328 1.205 40 30 CDEBMM CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(O)cc1 ZINC000026508653 370718302 /nfs/dbraw/zinc/71/83/02/370718302.db2.gz GKRFDFLQFODELS-SXGWCWSVSA-N -1 1 258.281 1.620 40 30 CDEBMM CC(=O)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000038801998 174155499 /nfs/dbraw/zinc/15/54/99/174155499.db2.gz CMMZDRNKABQCMK-IZZDOVSWSA-N -1 1 266.213 1.880 40 30 in-vitro CDEBMM CC(=O)C(C)=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000038801998 174155501 /nfs/dbraw/zinc/15/55/01/174155501.db2.gz CMMZDRNKABQCMK-IZZDOVSWSA-N -1 1 266.213 1.880 40 30 in-vitro CDEBMM CCOc1cc(OC)ccc1C(=O)C=C(O)C(=O)[O-] ZINC000106679492 186131653 /nfs/dbraw/zinc/13/16/53/186131653.db2.gz ZLVMRESJAJZUEZ-XFFZJAGNSA-N -1 1 266.249 1.803 40 30 CDEBMM C=CCCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O ZINC000001710404 361474854 /nfs/dbraw/zinc/47/48/54/361474854.db2.gz MSBSQMGWGIDLET-UHFFFAOYSA-N -1 1 252.314 1.741 40 30 CDEBMM Cc1[n-]c(=O)c(C#N)cc1-c1cn2ccccc2n1 ZINC000006025129 280182150 /nfs/dbraw/zinc/18/21/50/280182150.db2.gz HJTWQDUVAJRATN-UHFFFAOYSA-N -1 1 250.261 1.870 40 30 CDEBMM [O-]/N=C/c1nnc2sc(-c3ccccc3/C=N/O)nn12 ZINC000041127181 361787706 /nfs/dbraw/zinc/78/77/06/361787706.db2.gz DXYUXRMXBPDMGO-BYDSPXIWSA-N -1 1 288.292 1.469 40 30 CDEBMM COc1ccc(C(=O)C=C(O)C(=O)[O-])c(OC)c1 ZINC000106679721 186131574 /nfs/dbraw/zinc/13/15/74/186131574.db2.gz DQQYXONEQJKBBB-POHAHGRESA-N -1 1 252.222 1.413 40 30 CDEBMM CCOC(=O)[C@H](C#N)C1=CC(=O)C(=O)c2ccc([O-])cc21 ZINC000001611837 355942313 /nfs/dbraw/zinc/94/23/13/355942313.db2.gz XAWSQDCNHMEUPJ-GFCCVEGCSA-N -1 1 285.255 1.244 40 30 CDEBMM COc1c2c(c(OC)c3c1C(=O)C=C([O-])C3=O)OCO2 ZINC000104240396 390487918 /nfs/dbraw/zinc/48/79/18/390487918.db2.gz OMWKHIUBJWBDMP-UHFFFAOYSA-N -1 1 278.216 1.253 40 30 CDEBMM CCOc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1O ZINC000073387646 390637895 /nfs/dbraw/zinc/63/78/95/390637895.db2.gz LWVFJKCVSACKGN-NVNXTCNLSA-N -1 1 288.307 1.629 40 30 CDEBMM CS[C@H]1C(C(=O)C(C)(C)C)C(=CC(=O)[O-])C(=O)N1C ZINC000062716232 392802446 /nfs/dbraw/zinc/80/24/46/392802446.db2.gz JDLLFDUUXXWZNS-LBPRGKRZSA-N -1 1 285.365 1.534 40 30 CDEBMM COC(=O)N=C([N-]C(=O)OC)c1cccc(C)c1 ZINC000005747689 170136189 /nfs/dbraw/zinc/13/61/89/170136189.db2.gz MDGVQWQJOUQVLU-UHFFFAOYSA-N -1 1 250.254 1.864 40 30 CDEBMM C=CC[C@]1([C@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O ZINC000003876069 360773554 /nfs/dbraw/zinc/77/35/54/360773554.db2.gz NZXKDOXHBHYTKP-YGRLFVJLSA-N -1 1 262.309 1.307 40 30 fda CDEBMM BrC(N=Nc1nn[n-]n1)c1ccccc1 ZINC000016998860 356451316 /nfs/dbraw/zinc/45/13/16/356451316.db2.gz YNRDIBOCUBLMIW-JXMROGBWSA-N -1 1 267.090 1.368 40 30 CDEBMM Cc1cc(=O)[n-]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1 ZINC000017219218 356456326 /nfs/dbraw/zinc/45/63/26/356456326.db2.gz QAYYSXWQFPEBMD-CYBMUJFWSA-N -1 1 298.350 1.326 40 30 CDEBMM CC(=O)Nc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000031667469 356768196 /nfs/dbraw/zinc/76/81/96/356768196.db2.gz ZESCWKVHDMIXFJ-NVNXTCNLSA-N -1 1 285.307 1.483 40 30 CDEBMM COc1ccc(C(C)=NNc2n[n-]c(=S)[nH]2)c(OC)c1 ZINC000005895928 170151342 /nfs/dbraw/zinc/15/13/42/170151342.db2.gz UHEZLPWEOIZSFG-VGOFMYFVSA-N -1 1 293.352 1.947 40 30 CDEBMM O=C1C(=O)C(CN2CCOCC2)=C([O-])c2ccccc21 ZINC000001664029 355944983 /nfs/dbraw/zinc/94/49/83/355944983.db2.gz ZWIIQVURRWWUAF-UHFFFAOYSA-N -1 1 273.288 1.210 40 30 CDEBMM CC[C@H](/C(=N/[O-])c1ccc(F)cc1)S(C)(=O)=O ZINC000096524570 256732126 /nfs/dbraw/zinc/73/21/26/256732126.db2.gz VINQPHQORQATAE-IMTQZCPYSA-N -1 1 259.302 1.827 40 30 CDEBMM C=CCN1C(=O)/C(=C\c2ccc(C)cc2)C(=O)[N-]C1=S ZINC000016291525 356436212 /nfs/dbraw/zinc/43/62/12/356436212.db2.gz NATFZLLOXFLTDT-XFXZXTDPSA-N -1 1 286.356 1.808 40 30 CDEBMM C[C@@H](/C(=N/[O-])c1ccc(Cl)cc1)S(C)(=O)=O ZINC000096524483 390538694 /nfs/dbraw/zinc/53/86/94/390538694.db2.gz ZWVMXACBAHKNNL-PCWSUNNMSA-N -1 1 261.730 1.951 40 30 CDEBMM CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000079037163 393121430 /nfs/dbraw/zinc/12/14/30/393121430.db2.gz WASPWQIBEULWQB-RKDXNWHRSA-N -1 1 278.330 1.374 40 30 CDEBMM O=c1[nH]cnc2nc(NN=Cc3ccc(Cl)cc3)[n-]c21 ZINC000032455482 285201417 /nfs/dbraw/zinc/20/14/17/285201417.db2.gz GUIBBOMKKOOYSI-BNCCVWRVSA-N -1 1 288.698 1.746 40 30 CDEBMM O=c1ccnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)[n-]1 ZINC000005532891 391061258 /nfs/dbraw/zinc/06/12/58/391061258.db2.gz NRCNEDGJAOISFU-VUHPXSHOSA-N -1 1 251.311 1.491 40 30 CDEBMM C=CCCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O ZINC000001710423 276883504 /nfs/dbraw/zinc/88/35/04/276883504.db2.gz VOHJBEISGTULDH-UHFFFAOYSA-N -1 1 262.309 1.805 40 30 CDEBMM CC([O-])=C1C(=O)N[C@H](CSCc2ccccc2)C1=O ZINC000104097452 358945766 /nfs/dbraw/zinc/94/57/66/358945766.db2.gz JERUGPDDBUZQOV-LLVKDONJSA-N -1 1 277.345 1.819 40 30 CDEBMM C=CCCC1([C@@H](C)CC)C(=O)[N-]C(=S)NC1=O ZINC000016921245 361438119 /nfs/dbraw/zinc/43/81/19/361438119.db2.gz SDDQJRCPLZUPGS-QMMMGPOBSA-N -1 1 254.355 1.516 40 30 CDEBMM CCNC(=S)N=NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000001968921 364508799 /nfs/dbraw/zinc/50/87/99/364508799.db2.gz RBMLXWGQAMURNK-WUXMJOGZSA-N -1 1 268.298 1.530 40 30 CDEBMM COC(=O)c1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000012562155 374538968 /nfs/dbraw/zinc/53/89/68/374538968.db2.gz VADBZONSDZUENG-OVCLIPMQSA-N -1 1 286.291 1.311 40 30 CDEBMM C=CC[C@]1([C@@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O ZINC000001530929 277891606 /nfs/dbraw/zinc/89/16/06/277891606.db2.gz NZXKDOXHBHYTKP-HZMBPMFUSA-N -1 1 262.309 1.307 40 30 fda CDEBMM CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1C ZINC000062716228 392802602 /nfs/dbraw/zinc/80/26/02/392802602.db2.gz SGOUOEWECGUKEJ-VIFPVBQESA-N -1 1 297.254 1.050 40 30 CDEBMM CC(=O)c1c([O-])c(C(=O)c2ccccc2)c(C)oc1=O ZINC000100221665 185708694 /nfs/dbraw/zinc/70/86/94/185708694.db2.gz QELXRILISOJPER-NSHDSACASA-N -1 1 272.256 1.474 40 30 CDEBMM C[C@@]1(c2ccc(Cl)cc2Cl)NCC(=O)N1[O-] ZINC000004809306 289214301 /nfs/dbraw/zinc/21/43/01/289214301.db2.gz GFDVXWGDUZDBRX-SNVBAGLBSA-N -1 1 261.108 1.987 40 30 CDEBMM Nc1[nH]c(=S)[n-]c(=O)c1N=Cc1ccc2c(c1)OCO2 ZINC000104195538 358951384 /nfs/dbraw/zinc/95/13/84/358951384.db2.gz PQCHANYBXQLADA-CPSFFCFKSA-N -1 1 290.304 1.532 40 30 CDEBMM COc1cc(I)c([O-])c(C#N)c1 ZINC000225288727 392770608 /nfs/dbraw/zinc/77/06/08/392770608.db2.gz DXDGNTRZZADDOX-UHFFFAOYSA-N -1 1 275.045 1.877 40 30 CDEBMM O=c1[nH]cnc2[n-]c(N=NC=CCc3ccccc3)nc21 ZINC000006161287 170180350 /nfs/dbraw/zinc/18/03/50/170180350.db2.gz NSEVMPIAUIKOPA-AQHRCUNFSA-N -1 1 280.291 1.757 40 30 CDEBMM O=[N+]([O-])c1cc(Br)cc(/C=N/O)c1[O-] ZINC000000375081 304798759 /nfs/dbraw/zinc/79/87/59/304798759.db2.gz NRWGLTGCPHYWGW-YCRREMRBSA-N -1 1 261.031 1.871 40 30 CDEBMM CCOC(=O)C(=N[N-]c1cccc(F)c1)C(=O)C#N ZINC001554503618 964981219 /nfs/dbraw/zinc/98/12/19/964981219.db2.gz RYMCSJCQJITBMF-LFIBNONCSA-N -1 1 263.228 1.249 40 30 CDEBMM CCOC(=O)C(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1 ZINC000004839284 170027425 /nfs/dbraw/zinc/02/74/25/170027425.db2.gz RTVRUUUUWHGNMM-UVTDQMKNSA-N -1 1 262.225 1.449 40 30 CDEBMM CCOc1ccc(C=Nn2cn[n-]c2=S)c(O)c1 ZINC000021361365 171303468 /nfs/dbraw/zinc/30/34/68/171303468.db2.gz KWZNAIPYCIJALK-AWNIVKPZSA-N -1 1 264.310 1.927 40 30 CDEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000040116178 260135780 /nfs/dbraw/zinc/13/57/80/260135780.db2.gz VDXJFJZNNRDXLU-UHFFFAOYSA-N -1 1 298.364 1.614 40 30 CDEBMM CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)CCO2 ZINC000040116178 260135781 /nfs/dbraw/zinc/13/57/81/260135781.db2.gz VDXJFJZNNRDXLU-UHFFFAOYSA-N -1 1 298.364 1.614 40 30 CDEBMM CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1C ZINC000062716206 391561950 /nfs/dbraw/zinc/56/19/50/391561950.db2.gz WJVDNLFRXVKWSX-ZDUSSCGKSA-N -1 1 295.316 1.395 40 30 CDEBMM C[C@]1(c2ccc(Cl)cc2Cl)NCC(=O)N1[O-] ZINC000001707079 355948998 /nfs/dbraw/zinc/94/89/98/355948998.db2.gz GFDVXWGDUZDBRX-JTQLQIEISA-N -1 1 261.108 1.987 40 30 CDEBMM CCN1C(=O)C(=CC(=O)[O-])C(C(=O)C2CC2)[C@H]1SC ZINC000062716317 392802434 /nfs/dbraw/zinc/80/24/34/392802434.db2.gz DEEFVHVNLRMACZ-CYBMUJFWSA-N -1 1 283.349 1.288 40 30 CDEBMM C=CCc1c([O-])[nH]c(=O)n(C2CCCCC2)c1=O ZINC000002040226 342468326 /nfs/dbraw/zinc/46/83/26/342468326.db2.gz SVSSSJKOKJHAFF-SNVBAGLBSA-N -1 1 250.298 1.590 40 30 CDEBMM C=CCN1C(=O)/C(=C/c2ccoc2)C(=O)[N-]C1=S ZINC000231546430 392707625 /nfs/dbraw/zinc/70/76/25/392707625.db2.gz DHTMODFFLLXNDC-RMKNXTFCSA-N -1 1 262.290 1.092 40 30 CDEBMM CC(=O)C(C(C)=O)=C([O-])C=Cc1ccc([N+](=O)[O-])cc1 ZINC000100988740 358838741 /nfs/dbraw/zinc/83/87/41/358838741.db2.gz ZJNZEFLGDOZMCM-VMPITWQZSA-N -1 1 275.260 1.971 40 30 CDEBMM CCOc1ccc(C(=O)C=C(O)C(=O)[O-])c(OC)c1 ZINC000106679494 186131946 /nfs/dbraw/zinc/13/19/46/186131946.db2.gz DGDWTWZJNSAKBT-XFFZJAGNSA-N -1 1 266.249 1.803 40 30 CDEBMM C=CCN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)[N-]C1=S ZINC000001225706 275426551 /nfs/dbraw/zinc/42/65/51/275426551.db2.gz WSKIDEDMGGFAKF-DHZHZOJOSA-N -1 1 290.319 1.638 40 30 CDEBMM CC(Nc1ccccc1N)=C1C(C)=CC(=O)N([O-])C1=O ZINC000100487070 356675459 /nfs/dbraw/zinc/67/54/59/356675459.db2.gz IMUCOECFKIWBSW-LCYFTJDESA-N -1 1 273.292 1.659 40 30 CDEBMM CN(CCC#N)c1ccc(/C=C2\NC(=S)[N-]C2=O)cc1 ZINC000016188494 356433893 /nfs/dbraw/zinc/43/38/93/356433893.db2.gz LDXQSOVNMVNINN-XFXZXTDPSA-N -1 1 286.360 1.382 40 30 CDEBMM C=C(C)C1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000005047517 391504033 /nfs/dbraw/zinc/50/40/33/391504033.db2.gz BYRVWKNKWRRGJY-UHFFFAOYSA-N -1 1 258.277 1.158 40 30 CDEBMM CCOC(=O)COc1ccc(/C(C)=N/[O-])c(O)c1 ZINC000005458703 170101341 /nfs/dbraw/zinc/10/13/41/170101341.db2.gz NNOYJOQMKYIGAS-MDWZMJQESA-N -1 1 253.254 1.532 40 30 CDEBMM CCOC(=O)c1[n-]c(/C=N\O)c(C(=O)OCC)c1C ZINC000017147657 356455707 /nfs/dbraw/zinc/45/57/07/356455707.db2.gz JBZLTBJTJCXALF-MLPAPPSSSA-N -1 1 268.269 1.485 40 30 CDEBMM C=CCN1C(=O)/C(=C/c2cccc(C)c2)C(=O)[N-]C1=S ZINC000223574747 367328434 /nfs/dbraw/zinc/32/84/34/367328434.db2.gz DVOTZXJAEUZWSI-FMIVXFBMSA-N -1 1 286.356 1.808 40 30 CDEBMM COc1ccc(-c2cc[n-]c(=O)c2C#N)cc1OC ZINC000041602924 379403421 /nfs/dbraw/zinc/40/34/21/379403421.db2.gz CQNKIAJQXJLWHE-UHFFFAOYSA-N -1 1 256.261 1.931 40 30 CDEBMM COC(=O)N=C([N-]C(=O)OC)c1ccc([N+](=O)[O-])cc1 ZINC000005719890 170132812 /nfs/dbraw/zinc/13/28/12/170132812.db2.gz QWUBFCMTLBZQHR-UHFFFAOYSA-N -1 1 281.224 1.464 40 30 CDEBMM COc1cccc(C=Nn2c(C)n[n-]c2=S)c1O ZINC000005410219 170095498 /nfs/dbraw/zinc/09/54/98/170095498.db2.gz RTBFPHWJFPXDEA-WUXMJOGZSA-N -1 1 264.310 1.846 40 30 CDEBMM CC(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 ZINC000005817134 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