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[C@@H](O)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000104102308 441189761 /nfs/dbraw/zinc/18/97/61/441189761.db2.gz IKUNLGFTFBMATL-LEYXQJBTSA-N 0 1 328.372 1.267 40 30 EDEBMN COCCN1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104446 448687122 /nfs/dbraw/zinc/68/71/22/448687122.db2.gz NGMAQPVGKMTAJZ-LJQANCHMSA-N 0 1 343.427 1.256 40 30 EDEBMN COc1cccc(C=NNc2cc(N3CCOCC3)nc(C)n2)c1O ZINC000005003247 525773004 /nfs/dbraw/zinc/77/30/04/525773004.db2.gz VYWLSQZZPXSDBM-WOJGMQOQSA-N 0 1 343.387 1.782 40 30 EDEBMN COc1cccc(C=N[N-]c2cc(N3CCOCC3)nc(C)[nH+]2)c1O ZINC000005003247 525773016 /nfs/dbraw/zinc/77/30/16/525773016.db2.gz VYWLSQZZPXSDBM-WOJGMQOQSA-N 0 1 343.387 1.782 40 30 EDEBMN CN(C)CC(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000247984134 442876155 /nfs/dbraw/zinc/87/61/55/442876155.db2.gz KENCVHNEWMHZJC-INIZCTEOSA-N 0 1 339.399 1.106 40 30 EDEBMN COc1ccc(N2CCN(C[C@@H](O)COC(C)(C)C#N)CC2)cc1 ZINC000027534003 524426399 /nfs/dbraw/zinc/42/63/99/524426399.db2.gz QRUXXCJKGOWMAQ-MRXNPFEDSA-N 0 1 333.432 1.497 40 30 EDEBMN C=CCN1CC2(CCN(Cc3cccnc3OC)CC2)OCC1=O ZINC000096201372 442076605 /nfs/dbraw/zinc/07/66/05/442076605.db2.gz CNUIEIVGIPYBFD-UHFFFAOYSA-N 0 1 331.416 1.470 40 30 EDEBMN C=CCN1CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)OCC1=O ZINC000096201370 442076227 /nfs/dbraw/zinc/07/62/27/442076227.db2.gz YMCVMOXUTARPJU-UHFFFAOYSA-N 0 1 344.411 1.795 40 30 EDEBMN CCOC(=O)C(C#N)=NNc1cc(C(N)=O)c(Cl)cc1Cl ZINC000016682061 201977952 /nfs/dbraw/zinc/97/79/52/201977952.db2.gz DJBFPBUCUAAFBA-ZDLGFXPLSA-N 0 1 329.143 1.947 40 30 EDEBMN Cc1ccc(S(=O)(=O)OC[C@H]2CCCC[N@H+]2CC(=O)[O-])cc1 ZINC000079390436 442044082 /nfs/dbraw/zinc/04/40/82/442044082.db2.gz QLBWAENPTWWCAQ-CYBMUJFWSA-N 0 1 327.402 1.639 40 30 EDEBMN N#Cc1cccc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)c1 ZINC000096183640 442057471 /nfs/dbraw/zinc/05/74/71/442057471.db2.gz DUBXXFJPGYSRSP-OKZBNKHCSA-N 0 1 341.411 1.149 40 30 EDEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000101310897 303148091 /nfs/dbraw/zinc/14/80/91/303148091.db2.gz JMKLQBRZYXNQTQ-UWLOGMJLSA-N 0 1 335.410 1.202 40 30 EDEBMN C=CCNC(=O)c1cnc(NS(=O)(=O)c2ccc(C)cc2)nc1 ZINC000408530057 250303719 /nfs/dbraw/zinc/30/37/19/250303719.db2.gz ILLUDTZFZMGMLP-UHFFFAOYSA-N 0 1 332.385 1.502 40 30 EDEBMN N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@H]2O)c1 ZINC000077264079 441743173 /nfs/dbraw/zinc/74/31/73/441743173.db2.gz DJIACLKOGJFVFJ-KURKYZTESA-N 0 1 343.427 1.083 40 30 biogenic,in-vitro EDEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCC ZINC000409073511 250308938 /nfs/dbraw/zinc/30/89/38/250308938.db2.gz PZRKBCGEXMYGEN-UHFFFAOYSA-N 0 1 344.367 1.962 40 30 EDEBMN C=CCN1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000035395175 441604158 /nfs/dbraw/zinc/60/41/58/441604158.db2.gz UZHSEJADLWPNLE-JEDBISTDSA-N 0 1 327.380 1.301 40 30 EDEBMN N#Cc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1 ZINC000096185806 442061140 /nfs/dbraw/zinc/06/11/40/442061140.db2.gz ICWLHNQMQCMTRB-GBESFXJTSA-N 0 1 327.428 1.622 40 30 EDEBMN O=Cc1ccccc1OCOc1ccccc1CN=Nc1nn[nH]n1 ZINC000006322808 527154947 /nfs/dbraw/zinc/15/49/47/527154947.db2.gz YBEUSPVIGUSZAW-RQZCQDPDSA-N 0 1 338.327 1.874 40 30 EDEBMN CN1C(=C(O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O ZINC000012503102 441134160 /nfs/dbraw/zinc/13/41/60/441134160.db2.gz WZWYJBNHTWCXIM-RAXLEYEMSA-N 0 1 337.382 1.799 40 30 world EDEBMN CN1CCN([C@H]2COC3(C2)CCN(c2ccc(C#N)cc2)CC3)CC1 ZINC000096074166 277111992 /nfs/dbraw/zinc/11/19/92/277111992.db2.gz DYVQYTCCGCGKCP-LJQANCHMSA-N 0 1 340.471 1.934 40 30 EDEBMN O=S1(=O)CC[C@@H](NCC/N=C/c2ccc(Br)cc2)C1 ZINC000005893771 440972820 /nfs/dbraw/zinc/97/28/20/440972820.db2.gz XHJZWNOHDSANQM-GULXKOIASA-N 0 1 345.262 1.645 40 30 EDEBMN C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(Cc1cncn1C)C2 ZINC000096229618 442097681 /nfs/dbraw/zinc/09/76/81/442097681.db2.gz YIWFPTYJQYEZKJ-SFHVURJKSA-N 0 1 331.464 1.103 40 30 EDEBMN CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O ZINC000102678123 219220930 /nfs/dbraw/zinc/22/09/30/219220930.db2.gz ULEFGRQKGOPQAF-JHDROBOHSA-N 0 1 333.395 1.919 40 30 EDEBMN COc1cc(C=NN2C(=O)CSC2=S)cc([N+](=O)[O-])c1O ZINC000409345302 447683813 /nfs/dbraw/zinc/68/38/13/447683813.db2.gz LHOBOVLCOLHFCZ-QCDXTXTGSA-N 0 1 327.343 1.503 40 30 EDEBMN CCOC(=O)C(=NNc1ccc(C)cc1C)C(C)=NNC(N)=S ZINC000104125053 219348685 /nfs/dbraw/zinc/34/86/85/219348685.db2.gz HCUAELPTSAHIDO-VZVBKRDQSA-N 0 1 335.433 1.844 40 30 EDEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000101306591 219121827 /nfs/dbraw/zinc/12/18/27/219121827.db2.gz HMZSVFPDKHORKE-YXEAAEFPSA-N 0 1 349.437 1.197 40 30 EDEBMN CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCCN1CC=CCC1 ZINC000329088772 539405127 /nfs/dbraw/zinc/40/51/27/539405127.db2.gz ICTGSHHCHGWOHZ-AWEZNQCLSA-N 0 1 329.466 1.409 40 30 EDEBMN Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C ZINC000004126463 210128341 /nfs/dbraw/zinc/12/83/41/210128341.db2.gz NAZMQEVBLHJZJN-UHFFFAOYSA-N 0 1 334.430 1.922 40 30 EDEBMN N#CC(C#N)=NNc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123289 219348969 /nfs/dbraw/zinc/34/89/69/219348969.db2.gz QRVYFVRALGRXET-HNENSFHCSA-N 0 1 327.329 1.777 40 30 EDEBMN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000408803993 447680776 /nfs/dbraw/zinc/68/07/76/447680776.db2.gz BOZUJCGMVPDYDD-UHFFFAOYSA-N 0 1 336.731 1.663 40 30 EDEBMN O=[N+]([O-])c1cccc(CN=Nc2cc(N3CCOCC3)ncn2)c1 ZINC000005003214 527384718 /nfs/dbraw/zinc/38/47/18/527384718.db2.gz BALICKPKMLGATH-VCHYOVAHSA-N 0 1 328.332 1.667 40 30 EDEBMN COCCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225872276 242068067 /nfs/dbraw/zinc/06/80/67/242068067.db2.gz WNIZPLKWIWWVHK-UHFFFAOYSA-N 0 1 339.443 1.911 40 30 EDEBMN O[C@@H]1CO[C@H](C(=CN=Nc2ccccc2)NNc2ccccc2)[C@@H]1O ZINC000104228521 441191611 /nfs/dbraw/zinc/19/16/11/441191611.db2.gz AMMPDFHXMLCNCO-SIUBKDNCSA-N 0 1 340.383 1.673 40 30 EDEBMN O[C@@H]1CO[C@H](C(=CN=Nc2ccccc2)NNc2ccccc2)[C@@H]1O ZINC000104228526 441192153 /nfs/dbraw/zinc/19/21/53/441192153.db2.gz AMMPDFHXMLCNCO-BUTBMNBVSA-N 0 1 340.383 1.673 40 30 EDEBMN CN1CCN(CC#N)C(=O)C12CCN(Cc1ccc(F)cc1)CC2 ZINC000096050087 441998745 /nfs/dbraw/zinc/99/87/45/441998745.db2.gz KRLHWWCJCQEFKV-UHFFFAOYSA-N 0 1 330.407 1.458 40 30 EDEBMN N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(C(=O)c4cnc[nH]4)C3)C2)c1 ZINC000096218931 442088912 /nfs/dbraw/zinc/08/89/12/442088912.db2.gz DXTMODCAKWJYNM-QAPCUYQASA-N 0 1 337.383 1.767 40 30 EDEBMN CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 ZINC000585093974 448677090 /nfs/dbraw/zinc/67/70/90/448677090.db2.gz VNPGUAKZIRFDSS-GOSISDBHSA-N 0 1 349.438 1.933 40 30 EDEBMN COc1ccc(N2CCN(C[C@H](O)COC(C)(C)C#N)CC2)cc1 ZINC000027534005 524425794 /nfs/dbraw/zinc/42/57/94/524425794.db2.gz QRUXXCJKGOWMAQ-INIZCTEOSA-N 0 1 333.432 1.497 40 30 EDEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101306586 219121279 /nfs/dbraw/zinc/12/12/79/219121279.db2.gz HMZSVFPDKHORKE-BLCHQYFCSA-N 0 1 349.437 1.197 40 30 EDEBMN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCN1CC=CCC1 ZINC000329088773 539405267 /nfs/dbraw/zinc/40/52/67/539405267.db2.gz ICTGSHHCHGWOHZ-CQSZACIVSA-N 0 1 329.466 1.409 40 30 EDEBMN N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(C(=O)c4cnc[nH]4)C3)C2)c1 ZINC000096218934 442089454 /nfs/dbraw/zinc/08/94/54/442089454.db2.gz DXTMODCAKWJYNM-YJBOKZPZSA-N 0 1 337.383 1.767 40 30 EDEBMN CCc1nnc(N=NCc2cc([N+](=O)[O-])c(Cl)cc2Cl)n1N ZINC000408720396 447678750 /nfs/dbraw/zinc/67/87/50/447678750.db2.gz MZZSCKCCBNLHHM-PJQLUOCWSA-N 0 1 344.162 2.215 40 30 EDEBMN CC1CCN(c2ccc(C=[NH+]Nc3nnn[n-]3)cc2[N+](=O)[O-])CC1 ZINC000408973725 447682064 /nfs/dbraw/zinc/68/20/64/447682064.db2.gz QDPNMLJZYSGNML-OQLLNIDSSA-N 0 1 330.352 1.790 40 30 EDEBMN COc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[n-]2)c(OC)c1 ZINC000020503610 212141440 /nfs/dbraw/zinc/14/14/40/212141440.db2.gz JYBCEFRWPQANDN-UHFFFAOYSA-N 0 1 342.359 1.220 40 30 EDEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000101306601 219121427 /nfs/dbraw/zinc/12/14/27/219121427.db2.gz HMZSVFPDKHORKE-LTUGMUNRSA-N 0 1 349.437 1.197 40 30 EDEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000101310904 303148186 /nfs/dbraw/zinc/14/81/86/303148186.db2.gz JMKLQBRZYXNQTQ-NZQCTYEBSA-N 0 1 335.410 1.202 40 30 EDEBMN COCCN1C[C@@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104445 448686168 /nfs/dbraw/zinc/68/61/68/448686168.db2.gz NGMAQPVGKMTAJZ-IBGZPJMESA-N 0 1 343.427 1.256 40 30 EDEBMN C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cc(C)[nH]n1)C2 ZINC000096229635 218706852 /nfs/dbraw/zinc/70/68/52/218706852.db2.gz UHVIYTHGEMKXGQ-SFHVURJKSA-N 0 1 345.447 1.041 40 30 EDEBMN Cn1cc(CN2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1 ZINC000096109094 442034545 /nfs/dbraw/zinc/03/45/45/442034545.db2.gz YBBCRWQHIKXKAR-AEFFLSMTSA-N 0 1 339.399 1.214 40 30 EDEBMN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000005006504 210358555 /nfs/dbraw/zinc/35/85/55/210358555.db2.gz PKLJIUSAXSTBCR-UHFFFAOYSA-N 0 1 348.742 1.500 40 30 EDEBMN C=CCN1CCO[C@@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 ZINC000096249633 442103588 /nfs/dbraw/zinc/10/35/88/442103588.db2.gz XEWFJSBFCHHWLU-ZIAGYGMSSA-N 0 1 342.486 1.646 40 30 EDEBMN CCOC(=O)C(=NNc1cccc(C)c1C)C(C)=NNC(N)=S ZINC000016951936 441233665 /nfs/dbraw/zinc/23/36/65/441233665.db2.gz WJIWZDIOYVTVIV-IIIPZEARSA-N 0 1 335.433 1.844 40 30 EDEBMN C=CC[N@H+]1C[C@@H]2CN(Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011582 /nfs/dbraw/zinc/01/15/82/442011582.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 0 1 345.443 1.875 40 30 EDEBMN CCOC(=O)Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2ccc(C)cc2)n1 ZINC000020503064 520904508 /nfs/dbraw/zinc/90/45/08/520904508.db2.gz NSCLTERDFKSZIW-UHFFFAOYSA-N 0 1 329.360 1.242 40 30 EDEBMN CCOC(=O)C(=NNc1c(C)cccc1C)C(C)=NNC(N)=S ZINC000104125069 219348194 /nfs/dbraw/zinc/34/81/94/219348194.db2.gz ULVKZOZHDDZHGI-HLCFGZDSSA-N 0 1 335.433 1.844 40 30 EDEBMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N)C1=O)O2 ZINC000100367801 277102759 /nfs/dbraw/zinc/10/27/59/277102759.db2.gz SPBCRTZCVHEBTB-DBEXCURXSA-N 0 1 343.335 1.527 40 30 EDEBMN CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Br)cc1 ZINC000096524672 442146451 /nfs/dbraw/zinc/14/64/51/442146451.db2.gz QIFLROJBTQCIPW-IMTQZCPYSA-N 0 1 336.207 1.423 40 30 EDEBMN COc1ccc([C@H]2[C@H](C)[C@@]3(N)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686545 219222725 /nfs/dbraw/zinc/22/27/25/219222725.db2.gz WACMRRYCGGTTAP-CNAHBDDSSA-N 0 1 349.394 1.393 40 30 EDEBMN C#CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000408801802 447680838 /nfs/dbraw/zinc/68/08/38/447680838.db2.gz BUCLRTKNHAEJSK-UHFFFAOYSA-N 0 1 349.140 1.211 40 30 EDEBMN CN1C[C@H](COc2ccc(C#N)cn2)CC12CN(c1ncccn1)C2 ZINC000585093719 448675309 /nfs/dbraw/zinc/67/53/09/448675309.db2.gz AEBMYMJAPCIHIY-OAHLLOKOSA-N 0 1 336.399 1.333 40 30 EDEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OC ZINC000409072251 250308758 /nfs/dbraw/zinc/30/87/58/250308758.db2.gz UQAZOHLDVVYCQS-UHFFFAOYSA-N 0 1 330.340 1.572 40 30 EDEBMN COc1ccc([C@H]2[C@@H](C)[C@@]3(N)NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686537 295252448 /nfs/dbraw/zinc/25/24/48/295252448.db2.gz WACMRRYCGGTTAP-GZDPUBOHSA-N 0 1 349.394 1.393 40 30 EDEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000006684814 441006907 /nfs/dbraw/zinc/00/69/07/441006907.db2.gz HELRRHRRDDVZCA-FRKPEAEDSA-N 0 1 335.389 1.258 40 30 EDEBMN COc1ccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)cc1OC ZINC000001657159 440850648 /nfs/dbraw/zinc/85/06/48/440850648.db2.gz NGOICTBZSSOOAK-XKYMITNMSA-N 0 1 348.472 1.596 40 30 EDEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101306595 204003875 /nfs/dbraw/zinc/00/38/75/204003875.db2.gz HMZSVFPDKHORKE-BREGNPSQSA-N 0 1 349.437 1.197 40 30 EDEBMN O=C1NC(=S)NC(=O)C1=NNc1cc([N+](=O)[O-])ccc1Cl ZINC000016385824 441222738 /nfs/dbraw/zinc/22/27/38/441222738.db2.gz PZWIWKNBXIBASF-UHFFFAOYSA-N 0 1 327.709 1.387 40 30 EDEBMN CCOC(=O)C(=NNc1cccc(C)c1C)C(C)=NNC(N)=S ZINC000104125009 204096404 /nfs/dbraw/zinc/09/64/04/204096404.db2.gz 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