smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000004188185 181083304 /nfs/dbraw/zinc/08/33/04/181083304.db2.gz LIQSOHWNYVAXTI-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN COc1c2occc2c(OC)c(C(=O)/C=C/c2ccccc2)c1O ZINC000005101601 181203740 /nfs/dbraw/zinc/20/37/40/181203740.db2.gz YUHVWUKXIRHANR-CMDGGOBGSA-N 0 2 324.332 4.052 50 30 DIEALN COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc12 ZINC000000244063 563581210 /nfs/dbraw/zinc/58/12/10/563581210.db2.gz INMOCWIHWVSGSJ-YBFXNURJSA-N 0 2 322.320 4.213 50 30 DIEALN CCSCc1ccc(C(O)=C(C#N)c2nc(C)cs2)cc1 ZINC000069739599 563954377 /nfs/dbraw/zinc/95/43/77/563954377.db2.gz UUQVVEHBYMQINP-AWEZNQCLSA-N 0 2 316.451 4.195 50 30 DIEALN Cc1csc(C(C#N)C(=O)CSc2ccc(Cl)cc2)n1 ZINC000009503435 563956469 /nfs/dbraw/zinc/95/64/69/563956469.db2.gz LKSWHLFMUKHEMK-GFCCVEGCSA-N 0 2 322.842 4.074 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1 ZINC000009503435 563956470 /nfs/dbraw/zinc/95/64/70/563956470.db2.gz LKSWHLFMUKHEMK-GFCCVEGCSA-N 0 2 322.842 4.074 50 30 DIEALN N#CCc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1 ZINC000000226180 563231464 /nfs/dbraw/zinc/23/14/64/563231464.db2.gz QUXCPKCBXPHUQX-UHFFFAOYSA-N 0 2 321.163 4.017 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(C=Nc2cc(Cl)cc(Cl)c2)c1 ZINC000252461088 563915066 /nfs/dbraw/zinc/91/50/66/563915066.db2.gz KKIFYNWMVTYQAC-UHFFFAOYSA-N 0 2 311.124 4.358 50 30 DIEALN O=C1C(=O)C(c2ccc3ccccc3c2)=C(O)c2ccccc21 ZINC000000402467 563915507 /nfs/dbraw/zinc/91/55/07/563915507.db2.gz UGWTZLPWSHRLAD-UHFFFAOYSA-N 0 2 300.313 4.188 50 30 DIEALN CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]\c1cccc(C(=O)[O-])c1 ZINC000012664351 563928998 /nfs/dbraw/zinc/92/89/98/563928998.db2.gz LDMDQKOEGAASFX-OAMKOZAGSA-N 0 2 320.392 4.399 50 30 biogenic DIEALN C=CCNC(=S)NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000005009683 181189846 /nfs/dbraw/zinc/18/98/46/181189846.db2.gz QKHYANPVFUPYAU-SOFYXZRVSA-N 0 2 322.648 4.042 50 30 DIEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(F)cc1 ZINC000000226706 563579593 /nfs/dbraw/zinc/57/95/93/563579593.db2.gz SDTFJUMYSKGDQP-CNHKJKLMSA-N 0 2 322.723 4.460 50 30 DIEALN O/N=C\c1ccccc1Oc1ccc(Br)cc1F ZINC000100468175 563592850 /nfs/dbraw/zinc/59/28/50/563592850.db2.gz ACEWLXJZGVFVRT-PXNMLYILSA-N 0 2 310.122 4.189 50 30 DIEALN Cc1csc([C@@H](C#N)C(=O)CCc2ccc3ccccc3c2)n1 ZINC000054428351 563913858 /nfs/dbraw/zinc/91/38/58/563913858.db2.gz RECLMSYOFQNEIL-KRWDZBQOSA-N 0 2 320.417 4.414 50 30 DIEALN Cc1csc(-c2ccc(C(=O)C(C#N)c3ccccn3)cc2)n1 ZINC000071849867 563959312 /nfs/dbraw/zinc/95/93/12/563959312.db2.gz RJRXNCSMBWJAFF-OAHLLOKOSA-N 0 2 319.389 4.004 50 30 DIEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005062083 181199222 /nfs/dbraw/zinc/19/92/22/181199222.db2.gz DHBCPSKDMQMSCH-REZTVBANSA-N 0 2 321.167 4.021 50 30 DIEALN Oc1c(Cl)cc(Cl)cc1C=NNc1nc2ccccc2[nH]1 ZINC000005062083 181199225 /nfs/dbraw/zinc/19/92/25/181199225.db2.gz DHBCPSKDMQMSCH-REZTVBANSA-N 0 2 321.167 4.021 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c4c(cccc42)CC3)c1 ZINC000016431650 257268620 /nfs/dbraw/zinc/26/86/20/257268620.db2.gz LMSRLUDBJMAUQO-RGVLZGJSSA-N 0 2 318.332 4.303 50 30 DIEALN Cc1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C)cc2)cc1 ZINC000013510055 526013607 /nfs/dbraw/zinc/01/36/07/526013607.db2.gz UUDSJDURPHNSSP-YZLQMOBTSA-N 0 2 322.360 4.253 50 30 DIEALN CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]/c1cccc(C(=O)[O-])c1 ZINC000008654472 563348624 /nfs/dbraw/zinc/34/86/24/563348624.db2.gz LDMDQKOEGAASFX-UAKNDLSBSA-N 0 2 320.392 4.399 50 30 DIEALN CC[C@@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000013548809 563383350 /nfs/dbraw/zinc/38/33/50/563383350.db2.gz AUECHMFWNGNVHN-VDCVXVNISA-N 0 2 314.341 4.270 50 30 DIEALN CCc1nc([C@@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C ZINC000083817783 563812457 /nfs/dbraw/zinc/81/24/57/563812457.db2.gz CHLVCVGUIBKULV-NSHDSACASA-N 0 2 316.451 4.054 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)CCc2ccc3ccccc3c2)n1 ZINC000054428352 563913950 /nfs/dbraw/zinc/91/39/50/563913950.db2.gz RECLMSYOFQNEIL-QGZVFWFLSA-N 0 2 320.417 4.414 50 30 DIEALN CC[C@@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000252590649 563917284 /nfs/dbraw/zinc/91/72/84/563917284.db2.gz AUECHMFWNGNVHN-LLVKDONJSA-N 0 2 314.341 4.270 50 30 DIEALN C=C(C)COc1cc(O)c2c(c1)oc(-c1ccccc1)cc2=O ZINC000005685821 181272389 /nfs/dbraw/zinc/27/23/89/181272389.db2.gz PDNOGDKAVIGMCM-UHFFFAOYSA-N 0 2 308.333 4.121 50 30 biogenic DIEALN N#Cc1c(=O)[nH]c(SCc2ccccc2)nc1-c1ccccc1 ZINC000018093825 182092820 /nfs/dbraw/zinc/09/28/20/182092820.db2.gz MNLIWUHXDSRCED-UHFFFAOYSA-N 0 2 319.389 4.013 50 30 DIEALN N#Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)s2)[nH]c1=O ZINC000043796807 183386187 /nfs/dbraw/zinc/38/61/87/183386187.db2.gz QHQXNFPLFHBPCN-UHFFFAOYSA-N 0 2 313.769 4.103 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)cc(Cl)c2)c1 ZINC000000061241 563212233 /nfs/dbraw/zinc/21/22/33/563212233.db2.gz KKIFYNWMVTYQAC-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]c1cccc(C(=O)[O-])c1 ZINC000252618086 563610500 /nfs/dbraw/zinc/61/05/00/563610500.db2.gz LDMDQKOEGAASFX-AJPZXXEMSA-N 0 2 320.392 4.399 50 30 DIEALN CCc1nc([C@H](C#N)C(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)sc1C ZINC000229761685 563772886 /nfs/dbraw/zinc/77/28/86/563772886.db2.gz RHEQCTJKURKBGQ-UMVBOHGHSA-N 0 2 316.470 4.429 50 30 DIEALN CCc1nc([C@H](C#N)C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)sc1C ZINC000083817765 563812486 /nfs/dbraw/zinc/81/24/86/563812486.db2.gz RHEQCTJKURKBGQ-IPYPFGDCSA-N 0 2 316.470 4.429 50 30 DIEALN CCc1nc([C@H](C#N)C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)sc1C ZINC000083817769 563812499 /nfs/dbraw/zinc/81/24/99/563812499.db2.gz RHEQCTJKURKBGQ-VNHYZAJKSA-N 0 2 316.470 4.429 50 30 DIEALN CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]c1cccc(C(=O)[O-])c1 ZINC000252618087 563917986 /nfs/dbraw/zinc/91/79/86/563917986.db2.gz LDMDQKOEGAASFX-FYEBXICTSA-N 0 2 320.392 4.399 50 30 DIEALN O=[N+]([O-])c1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004091612 181071887 /nfs/dbraw/zinc/07/18/87/181071887.db2.gz QACJJSJDZRHUJF-MZFSYSMJSA-N 0 2 316.744 4.230 50 30 DIEALN O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O ZINC000004900297 181170107 /nfs/dbraw/zinc/17/01/07/181170107.db2.gz VWZFEBQBSWOAPD-XVNBXDOJSA-N 0 2 321.145 4.190 50 30 DIEALN Cc1csc([C@@H](C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000121301103 334343902 /nfs/dbraw/zinc/34/39/02/334343902.db2.gz GDNUDXCTBLOKBI-JTQLQIEISA-N 0 2 304.440 4.301 50 30 DIEALN O=[N+]([O-])c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000100031294 563545188 /nfs/dbraw/zinc/54/51/88/563545188.db2.gz BNCHSOJPHNTVRM-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1O ZINC000000243089 563580872 /nfs/dbraw/zinc/58/08/72/563580872.db2.gz FKZGJMZKVZVWQK-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN CCc1nc([C@H](C#N)C(=O)c2cc3c(s2)CCC3)sc1C ZINC000083817785 563812325 /nfs/dbraw/zinc/81/23/25/563812325.db2.gz CHLVCVGUIBKULV-LLVKDONJSA-N 0 2 316.451 4.054 50 30 DIEALN C=CCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccccc1 ZINC000000079589 563840699 /nfs/dbraw/zinc/84/06/99/563840699.db2.gz KWADZYNNIIFRIL-UHFFFAOYSA-N 0 2 314.435 4.282 50 30 DIEALN COc1ccc(/C=C/C(=O)c2cc(Cl)c(C)cc2O)cc1 ZINC000004252515 181088818 /nfs/dbraw/zinc/08/88/18/181088818.db2.gz FKBZDLUUJSGOFZ-VMPITWQZSA-N 0 2 302.757 4.259 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc3c4c(cccc42)CC3)c1 ZINC000004888931 181168750 /nfs/dbraw/zinc/16/87/50/181168750.db2.gz LMSRLUDBJMAUQO-JAIQZWGSSA-N 0 2 318.332 4.303 50 30 DIEALN C=CCNc1nc(-c2ccc(NC(=O)CCC)cc2)cs1 ZINC000008225445 181537281 /nfs/dbraw/zinc/53/72/81/181537281.db2.gz BASBUVMNPIQNQM-UHFFFAOYSA-N 0 2 301.415 4.147 50 30 DIEALN Cn1c(/C=N/c2cccc(Br)c2)nc2ccccc21 ZINC000012436897 181762950 /nfs/dbraw/zinc/76/29/50/181762950.db2.gz PXABZMCQLZAXHN-LICLKQGHSA-N 0 2 314.186 4.086 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2Cl)c1 ZINC000000059978 331458903 /nfs/dbraw/zinc/45/89/03/331458903.db2.gz HPCMVERCUQUVGJ-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccc(Cl)cc1 ZINC000100329157 563549786 /nfs/dbraw/zinc/54/97/86/563549786.db2.gz MDDDHPZZRKOTJH-OVCLIPMQSA-N 0 2 308.746 4.208 50 30 DIEALN C=CCNC(=S)NN=Cc1c(Cl)ccc(Cl)c1Cl ZINC000252477543 563915760 /nfs/dbraw/zinc/91/57/60/563915760.db2.gz QKHYANPVFUPYAU-UHFFFAOYSA-N 0 2 322.648 4.042 50 30 DIEALN O=[N+]([O-])c1ccc(/C(=N\O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000004091614 181071994 /nfs/dbraw/zinc/07/19/94/181071994.db2.gz QACJJSJDZRHUJF-OKTHBKQSSA-N 0 2 316.744 4.230 50 30 DIEALN O=C(/C=C/c1cccs1)c1cc(Br)ccc1O ZINC000004279028 181091753 /nfs/dbraw/zinc/09/17/53/181091753.db2.gz HXCSYQIVFFLNNV-GQCTYLIASA-N 0 2 309.184 4.112 50 30 DIEALN COc1ccc(NN=Cc2cc(Cl)cc(Cl)c2O)cc1 ZINC000005513758 181251715 /nfs/dbraw/zinc/25/17/15/181251715.db2.gz IWGQXGIYYIUCTB-CAOOACKPSA-N 0 2 311.168 4.154 50 30 DIEALN O=C1c2ccccc2C(O)=C1c1ccc(Br)cc1 ZINC000000001055 563211166 /nfs/dbraw/zinc/21/11/66/563211166.db2.gz ZGLGWHRKAGYYQN-UHFFFAOYSA-N 0 2 301.139 4.072 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c(Cl)c2)c1 ZINC000000061239 563212168 /nfs/dbraw/zinc/21/21/68/563212168.db2.gz HTIISGMTWVEDGR-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN Cc1cc(C)c2ccc(C3=C(O)c4ccccc4C3=O)nc2c1O ZINC000096129733 563935600 /nfs/dbraw/zinc/93/56/00/563935600.db2.gz FPKKRXVFBVROFC-UHFFFAOYSA-N 0 2 317.344 4.180 50 30 biogenic DIEALN C=CCn1c(=O)c2c(C)c(-c3ccccc3)sc2[nH]c1=S ZINC000006788230 181389278 /nfs/dbraw/zinc/38/92/78/181389278.db2.gz XORCMPRMIBDIEC-UHFFFAOYSA-N 0 2 314.435 4.282 50 30 DIEALN Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2nc[nH]c2c1 ZINC000018060894 182091132 /nfs/dbraw/zinc/09/11/32/182091132.db2.gz ZILWZWGDYXPVHY-UBKPWBPPSA-N 0 2 306.152 4.326 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)n1 ZINC000239367327 563879886 /nfs/dbraw/zinc/87/98/86/563879886.db2.gz AIHHJDQXCZOZKF-MELADBBJSA-N 0 2 316.813 4.085 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cc2Cl)c1 ZINC000000061233 563212163 /nfs/dbraw/zinc/21/21/63/563212163.db2.gz KXCWXFMRPXZNMY-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN Cc1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C)cc2)cc1 ZINC000100499195 563594695 /nfs/dbraw/zinc/59/46/95/563594695.db2.gz UUDSJDURPHNSSP-AYKLPDECSA-N 0 2 322.360 4.253 50 30 DIEALN C=C(C)Cn1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000001296973 563841270 /nfs/dbraw/zinc/84/12/70/563841270.db2.gz NUIANKFZDPXWDF-UHFFFAOYSA-N 0 2 320.464 4.425 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)n1 ZINC000239367326 563879942 /nfs/dbraw/zinc/87/99/42/563879942.db2.gz AIHHJDQXCZOZKF-BFHYXJOUSA-N 0 2 316.813 4.085 50 30 DIEALN O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2Cl)c1O ZINC000000059976 563516138 /nfs/dbraw/zinc/51/61/38/563516138.db2.gz KJNAQGYFBYXTDC-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3c4c(cccc42)CC3)c1O ZINC000003131180 563905681 /nfs/dbraw/zinc/90/56/81/563905681.db2.gz ANQWMBUAVJXWIS-RGVLZGJSSA-N 0 2 318.332 4.303 50 30 DIEALN CCSCc1ccc(C(O)=C(C#N)c2nc(C)cs2)cc1 ZINC000069739598 563954397 /nfs/dbraw/zinc/95/43/97/563954397.db2.gz UUQVVEHBYMQINP-CQSZACIVSA-N 0 2 316.451 4.195 50 30 DIEALN N#C[C@H](C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041549088 563956775 /nfs/dbraw/zinc/95/67/75/563956775.db2.gz WLXHRNJBOIFDEZ-SNVBAGLBSA-N 0 2 324.327 4.291 50 30 DIEALN N#CC(C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041549088 563956778 /nfs/dbraw/zinc/95/67/78/563956778.db2.gz WLXHRNJBOIFDEZ-SNVBAGLBSA-N 0 2 324.327 4.291 50 30 DIEALN O=[N+]([O-])c1ccc(/C(=N\O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004091615 181071773 /nfs/dbraw/zinc/07/17/73/181071773.db2.gz QACJJSJDZRHUJF-SWRCXYFJSA-N 0 2 316.744 4.230 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)n1 ZINC000050205008 526427558 /nfs/dbraw/zinc/42/75/58/526427558.db2.gz AIHHJDQXCZOZKF-HZSPNIEDSA-N 0 2 316.813 4.085 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1 ZINC000050205006 526428187 /nfs/dbraw/zinc/42/81/87/526428187.db2.gz AIHHJDQXCZOZKF-MGPQQGTHSA-N 0 2 316.813 4.085 50 30 DIEALN CC(C)(C)c1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1 ZINC000000528744 563665162 /nfs/dbraw/zinc/66/51/62/563665162.db2.gz LXULQPSLNLWAJO-UHFFFAOYSA-N 0 2 306.361 4.332 50 30 DIEALN CC[C@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000252590651 563917168 /nfs/dbraw/zinc/91/71/68/563917168.db2.gz AUECHMFWNGNVHN-NSHDSACASA-N 0 2 314.341 4.270 50 30 DIEALN N#C[C@@H](C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041549086 563956811 /nfs/dbraw/zinc/95/68/11/563956811.db2.gz WLXHRNJBOIFDEZ-JTQLQIEISA-N 0 2 324.327 4.291 50 30 DIEALN N#CC(C(=O)C1CCC1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000041549086 563956812 /nfs/dbraw/zinc/95/68/12/563956812.db2.gz WLXHRNJBOIFDEZ-JTQLQIEISA-N 0 2 324.327 4.291 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1 ZINC000003150075 563323195 /nfs/dbraw/zinc/32/31/95/563323195.db2.gz HVCKAKWJTGZIIW-QGMBQPNBSA-N 0 2 310.231 4.070 50 30 DIEALN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(O)[nH]c1=S ZINC000003407827 181015735 /nfs/dbraw/zinc/01/57/35/181015735.db2.gz FQHZLWYXTKXQRM-UHFFFAOYSA-N 0 2 311.391 4.112 50 30 DIEALN O=[N+]([O-])c1ccc(/C(=N\O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000004091610 181071685 /nfs/dbraw/zinc/07/16/85/181071685.db2.gz QACJJSJDZRHUJF-SWTLQDTFSA-N 0 2 316.744 4.230 50 30 DIEALN C=CCn1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000004115437 181075260 /nfs/dbraw/zinc/07/52/60/181075260.db2.gz RWZJMNXCCWGBGH-UHFFFAOYSA-N 0 2 306.437 4.035 50 30 DIEALN Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1 ZINC000004949894 181178430 /nfs/dbraw/zinc/17/84/30/181178430.db2.gz PYUSNPIGLSRDMY-SOFGYWHQSA-N 0 2 317.182 4.359 50 30 DIEALN CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]/c1cccc(C(=O)[O-])c1 ZINC000004953409 181178902 /nfs/dbraw/zinc/17/89/02/181178902.db2.gz LDMDQKOEGAASFX-YWCFWNIMSA-N 0 2 320.392 4.399 50 30 DIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)ccc2Cl)c1 ZINC000004990425 181186017 /nfs/dbraw/zinc/18/60/17/181186017.db2.gz NRYGGDFYIUQXKM-FRKPEAEDSA-N 0 2 311.124 4.358 50 30 DIEALN CC(C)(C)c1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1 ZINC000016323278 182040175 /nfs/dbraw/zinc/04/01/75/182040175.db2.gz JVQHUBCFDULLCJ-UHFFFAOYSA-N 0 2 318.376 4.471 50 30 DIEALN O=C1c2ccc(O)cc2O/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000299738338 257256323 /nfs/dbraw/zinc/25/63/23/257256323.db2.gz XLPCYHOMVJCTBP-ACAGNQJTSA-N 0 2 323.131 4.021 50 30 DIEALN Cc1csc([C@H](C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000121301269 334343985 /nfs/dbraw/zinc/34/39/85/334343985.db2.gz GDNUDXCTBLOKBI-SNVBAGLBSA-N 0 2 304.440 4.301 50 30 DIEALN Cc1csc(C(C#N)C(=O)CSc2ccc(Cl)cc2)n1 ZINC000009503431 563956514 /nfs/dbraw/zinc/95/65/14/563956514.db2.gz LKSWHLFMUKHEMK-LBPRGKRZSA-N 0 2 322.842 4.074 50 30 DIEALN Cc1csc([C@@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1 ZINC000009503431 563956515 /nfs/dbraw/zinc/95/65/15/563956515.db2.gz LKSWHLFMUKHEMK-LBPRGKRZSA-N 0 2 322.842 4.074 50 30 DIEALN O=C1c2ccccc2O/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000215253933 563927441 /nfs/dbraw/zinc/92/74/41/563927441.db2.gz OUPUDXCUARWKFA-QPEQYQDCSA-N 0 2 307.132 4.315 50 30 DIEALN O=C1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)c2ccccc21 ZINC000002848694 1038658269 /nfs/dbraw/zinc/65/82/69/1038658269.db2.gz SJRRNOFEMNRXDD-SDQBBNPISA-N 0 2 319.143 4.005 50 30 DIEALN O=C(/C=C/c1ccccc1F)c1cc(Br)ccc1O ZINC000004865563 181165050 /nfs/dbraw/zinc/16/50/50/181165050.db2.gz NGHHOVXLDNNIGE-FNORWQNLSA-N 0 2 321.145 4.190 50 30 DIEALN CC[C@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000102896127 563560183 /nfs/dbraw/zinc/56/01/83/563560183.db2.gz AUECHMFWNGNVHN-HPAYWCODSA-N 0 2 314.341 4.270 50 30 DIEALN CC(=Nc1ccc(C)cc1)C1C(C)=NN(c2ccccc2)C1=O ZINC000252625543 563919320 /nfs/dbraw/zinc/91/93/20/563919320.db2.gz QMINHYDQUWZRFI-UHFFFAOYSA-N 0 2 305.381 4.335 50 30 DIEALN CC(=Nc1ccc(C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000252625543 563919321 /nfs/dbraw/zinc/91/93/21/563919321.db2.gz QMINHYDQUWZRFI-UHFFFAOYSA-N 0 2 305.381 4.335 50 30 DIEALN Cc1cc([N+](=O)[O-])cc(/N=C/c2c(O)ccc3ccccc32)c1O ZINC000102417419 256572381 /nfs/dbraw/zinc/57/23/81/256572381.db2.gz DIARDWDCKLZBHS-VXLYETTFSA-N 0 2 322.320 4.218 50 30 DIEALN Fc1cccc(Cl)c1C=NNC(=S)Nc1ccccc1 ZINC000001969749 563886732 /nfs/dbraw/zinc/88/67/32/563886732.db2.gz XPKKIPOQFBYVMP-RQZCQDPDSA-N 0 2 307.781 4.211 50 30 DIEALN CCc1nc([C@H](C#N)C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)sc1C ZINC000229761672 563772927 /nfs/dbraw/zinc/77/29/27/563772927.db2.gz RHEQCTJKURKBGQ-NFAWXSAZSA-N 0 2 316.470 4.429 50 30 DIEALN N#Cc1ccc(NC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000095980383 563933820 /nfs/dbraw/zinc/93/38/20/563933820.db2.gz ASMUUVDSBGVARE-UHFFFAOYSA-N 0 2 322.151 4.215 50 30 DIEALN Cc1csc(-c2ccc(C(=O)C(C#N)c3ccccn3)cc2)n1 ZINC000071849866 563959179 /nfs/dbraw/zinc/95/91/79/563959179.db2.gz RJRXNCSMBWJAFF-HNNXBMFYSA-N 0 2 319.389 4.004 50 30 DIEALN