smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(N)c(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O ZINC000001240757 568907561 /nfs/dbraw/zinc/90/75/61/568907561.db2.gz BVCAFHZFIONYMH-UFFVCSGVSA-N 0 0 412.406 -0.394 50 30 HBEARN CN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(C)C1=O ZINC000003180264 568477973 /nfs/dbraw/zinc/47/79/73/568477973.db2.gz TVGLJMXVRPSIPI-UHFFFAOYSA-N 0 0 409.424 -0.474 50 30 HBEARN C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F ZINC000003378609 568891784 /nfs/dbraw/zinc/89/17/84/568891784.db2.gz JNOZQENOFZDQOR-UHFFFAOYSA-N 0 0 409.342 -0.063 50 30 HBEARN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)cc1 ZINC000003861767 557501411 /nfs/dbraw/zinc/50/14/11/557501411.db2.gz CAXLRAROZXYOHH-LSCFUAHRSA-N 0 0 421.435 -0.258 50 30 HBEARN COC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O ZINC000004539972 558661607 /nfs/dbraw/zinc/66/16/07/558661607.db2.gz BQKGRWFOQZTJSK-MHILFYBOSA-N 0 0 408.233 -0.225 50 30 HBEARN COc1cccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1OC ZINC000005226290 557640603 /nfs/dbraw/zinc/64/06/03/557640603.db2.gz LHEOAKMDSCPRRV-VXLYETTFSA-N 0 0 402.411 -0.111 50 30 biogenic HBEARN Cn1c2nc(N=NCc3ccc([N+](=O)[O-])cc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000005358143 560569624 /nfs/dbraw/zinc/56/96/24/560569624.db2.gz RSPKERCHXRZIKS-HMVWTOQKSA-N 0 0 403.355 -0.869 50 30 HBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000005358182 557646695 /nfs/dbraw/zinc/64/66/95/557646695.db2.gz NPFIXZWZKHHJOZ-AHURVMIPSA-N 0 0 417.382 -0.479 50 30 HBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000005358186 557646683 /nfs/dbraw/zinc/64/66/83/557646683.db2.gz NPFIXZWZKHHJOZ-IDTCLIEOSA-N 0 0 417.382 -0.479 50 30 HBEARN N#Cc1c2n(c(=O)n(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c1=O)CCC2 ZINC000008276608 568986887 /nfs/dbraw/zinc/98/68/87/568986887.db2.gz UIOOFSRFZYZOAQ-CQSZACIVSA-N 0 0 420.491 -0.214 50 30 HBEARN N#Cc1c2n(c(=O)n(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c1=O)CCC2 ZINC000008276613 568986944 /nfs/dbraw/zinc/98/69/44/568986944.db2.gz UIOOFSRFZYZOAQ-AWEZNQCLSA-N 0 0 420.491 -0.214 50 30 HBEARN Cn1c(Oc2cccc(C=NNC(N)=N[N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008426034 557787864 /nfs/dbraw/zinc/78/78/64/557787864.db2.gz JAGWYBZLEFWLBJ-QGMBQPNBSA-N 0 0 415.370 -0.807 50 30 HBEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(OC)c1 ZINC000008439635 569003069 /nfs/dbraw/zinc/00/30/69/569003069.db2.gz ZAUPBWXZGYQUNA-UHFFFAOYSA-N 0 0 402.411 -0.111 50 30 HBEARN Nc1ncnc2c1nc(NN=Cc1ccccc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008818327 571121261 /nfs/dbraw/zinc/12/12/61/571121261.db2.gz NVRAPKHZDCSSSJ-KFFALWPESA-N 0 0 401.383 -0.828 50 30 biogenic HBEARN Nc1ncnc2c1nc(N=NCc1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008836576 571123343 /nfs/dbraw/zinc/12/33/43/571123343.db2.gz UUWMKIXWBJBBFG-KFFALWPESA-N 0 0 401.383 -0.828 50 30 biogenic HBEARN COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000008837024 571123290 /nfs/dbraw/zinc/12/32/90/571123290.db2.gz FKUNDSQGUUSYPH-LKCJKRFLSA-N 0 0 415.410 -0.525 50 30 biogenic HBEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000008926084 527120120 /nfs/dbraw/zinc/12/01/20/527120120.db2.gz PTLRDVACQVQHML-HMVWTOQKSA-N 0 0 403.355 -0.869 50 30 HBEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000008926085 571159957 /nfs/dbraw/zinc/15/99/57/571159957.db2.gz PTLRDVACQVQHML-LDFGVUFUSA-N 0 0 403.355 -0.869 50 30 HBEARN Nc1ncnc2c1nc(N=NCc1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008964893 571191111 /nfs/dbraw/zinc/19/11/11/571191111.db2.gz IEPYODNCPLXUPY-RDWCFVGKSA-N 0 0 424.421 -0.053 50 30 biogenic HBEARN N#Cc1c2n(c(=O)n(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c1=O)CCC2 ZINC000009253809 571242926 /nfs/dbraw/zinc/24/29/26/571242926.db2.gz XCLCGDADHCNUFG-UHFFFAOYSA-N 0 0 411.374 -0.053 50 30 HBEARN Cn1c2nc(N=NCc3ccc([N+](=O)[O-])cc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000009301800 571246106 /nfs/dbraw/zinc/24/61/06/571246106.db2.gz RSPKERCHXRZIKS-LDFGVUFUSA-N 0 0 403.355 -0.869 50 30 HBEARN Nc1ncnc2c1nc(N=NCc1cccc(O)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000009322304 571248188 /nfs/dbraw/zinc/24/81/88/571248188.db2.gz QVEZFXOWNFUOJL-KFFALWPESA-N 0 0 401.383 -0.828 50 30 biogenic HBEARN CN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1(C#N)CCCCC1 ZINC000009666655 571278128 /nfs/dbraw/zinc/27/81/28/571278128.db2.gz CWNWSXYXSBWNQK-UHFFFAOYSA-N 0 0 416.438 -0.338 50 30 HBEARN N#Cc1c2n(c(=O)n(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)c1=O)CCC2 ZINC000010974311 558633482 /nfs/dbraw/zinc/63/34/82/558633482.db2.gz LGXONNDVGFQOFY-UHFFFAOYSA-N 0 0 400.395 -0.886 50 30 HBEARN CC(=O)N[C@@H](CC#N)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000012366756 558388566 /nfs/dbraw/zinc/38/85/66/558388566.db2.gz YTYBFPBSDJZSHN-YLFCFFPRSA-N 0 0 400.384 -0.237 50 30 HBEARN CC(=O)N[C@H](CC#N)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000012366757 558388470 /nfs/dbraw/zinc/38/84/70/558388470.db2.gz YTYBFPBSDJZSHN-QBPKDAKJSA-N 0 0 400.384 -0.237 50 30 HBEARN CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc3n(N)cnn23)cc1 ZINC000012413888 523968855 /nfs/dbraw/zinc/96/88/55/523968855.db2.gz HMRWNZXVNQXOMJ-RQZCQDPDSA-N 0 0 423.484 -0.351 50 30 HBEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(OC)c1 ZINC000012436731 569401280 /nfs/dbraw/zinc/40/12/80/569401280.db2.gz ZAUPBWXZGYQUNA-VXLYETTFSA-N 0 0 402.411 -0.111 50 30 HBEARN Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H]3O[S@](=O)O[C@H]32)c(=O)[nH]c1=O ZINC000012653681 525912310 /nfs/dbraw/zinc/91/23/10/525912310.db2.gz QKUUEHXPYMSZND-JNFPEASJSA-N 0 0 408.388 -0.038 50 30 biogenic HBEARN COCCNC(=O)CN(CC(=O)NCCOC)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012696734 568916728 /nfs/dbraw/zinc/91/67/28/568916728.db2.gz CTXRJXWCRSPEBE-UHFFFAOYSA-N 0 0 412.468 -0.926 50 30 HBEARN C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cccc(C#N)c1 ZINC000012825124 569403935 /nfs/dbraw/zinc/40/39/35/569403935.db2.gz POCNZZAQJDDXTG-LLVKDONJSA-N 0 0 410.390 -0.124 50 30 HBEARN C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cccc(C#N)c1 ZINC000012825126 569404008 /nfs/dbraw/zinc/40/40/08/569404008.db2.gz POCNZZAQJDDXTG-NSHDSACASA-N 0 0 410.390 -0.124 50 30 HBEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)cc1 ZINC000012850871 569010444 /nfs/dbraw/zinc/01/04/44/569010444.db2.gz ARHDPGHQGHNWQZ-AWEZNQCLSA-N 0 0 405.436 -0.621 50 30 HBEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)cc1 ZINC000012850877 569010413 /nfs/dbraw/zinc/01/04/13/569010413.db2.gz ARHDPGHQGHNWQZ-CQSZACIVSA-N 0 0 405.436 -0.621 50 30 HBEARN Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012878835 569014103 /nfs/dbraw/zinc/01/41/03/569014103.db2.gz PQWFGPBQEDWMIE-UHFFFAOYSA-N 0 0 407.481 -0.293 50 30 HBEARN Cc1noc(C)c1S(=O)(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000012909399 569021743 /nfs/dbraw/zinc/02/17/43/569021743.db2.gz BSVOALPJRWNEGL-UHFFFAOYSA-N 0 0 408.440 -0.929 50 30 HBEARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(CC(=O)NCCC#N)c(=O)c1=O ZINC000012915710 569022497 /nfs/dbraw/zinc/02/24/97/569022497.db2.gz SSYAJHVJPGAZOB-UHFFFAOYSA-N 0 0 407.452 -0.537 50 30 HBEARN N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 ZINC000012981147 569405678 /nfs/dbraw/zinc/40/56/78/569405678.db2.gz PDXFWAITIGQGMF-UHFFFAOYSA-N 0 0 418.435 -0.546 50 30 HBEARN CN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(C)C1=O ZINC000013121965 569409523 /nfs/dbraw/zinc/40/95/23/569409523.db2.gz JKRMWIJNNQUWGL-UHFFFAOYSA-N 0 0 409.424 -0.474 50 30 HBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000013785087 558593083 /nfs/dbraw/zinc/59/30/83/558593083.db2.gz NPFIXZWZKHHJOZ-XGCXUPMPSA-N 0 0 417.382 -0.479 50 30 HBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccc([N+](=O)[O-])cc1 ZINC000013785089 558593140 /nfs/dbraw/zinc/59/31/40/558593140.db2.gz NPFIXZWZKHHJOZ-CATAHAEOSA-N 0 0 417.382 -0.479 50 30 HBEARN COC(=O)/C=c1/s/c(=C(\C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O ZINC000013811088 569258105 /nfs/dbraw/zinc/25/81/05/569258105.db2.gz BQKGRWFOQZTJSK-FDCMAIFOSA-N 0 0 408.233 -0.225 50 30 HBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1 ZINC000014235562 559160910 /nfs/dbraw/zinc/16/09/10/559160910.db2.gz UAPKSBMHOHOREG-ZDUSSCGKSA-N 0 0 405.436 -0.621 50 30 HBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1 ZINC000014235565 559160944 /nfs/dbraw/zinc/16/09/44/559160944.db2.gz UAPKSBMHOHOREG-CYBMUJFWSA-N 0 0 405.436 -0.621 50 30 HBEARN Cn1c(NCc2ccccc2S(=O)(=O)N2CCOCC2)c(C#N)c(=O)n(C)c1=O ZINC000014301913 559163630 /nfs/dbraw/zinc/16/36/30/559163630.db2.gz VZGAAPLKMUXJNG-UHFFFAOYSA-N 0 0 419.463 -0.411 50 30 HBEARN Cn1c2ncn(CC(=O)OCC(=O)NC3(C#N)CCCCC3)c2c(=O)n(C)c1=O ZINC000015181678 527125873 /nfs/dbraw/zinc/12/58/73/527125873.db2.gz XCOXRPGLMQNLJR-UHFFFAOYSA-N 0 0 402.411 -0.680 50 30 HBEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1OC ZINC000015219174 523448599 /nfs/dbraw/zinc/44/85/99/523448599.db2.gz MKXZBCYVHJHQQO-VXLYETTFSA-N 0 0 402.411 -0.111 50 30 biogenic HBEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC2=C(C(=O)OCC)CNC(=O)N2)c1 ZINC000018393757 518291380 /nfs/dbraw/zinc/29/13/80/518291380.db2.gz YBWOERQPXUDHKA-UHFFFAOYSA-N 0 0 421.431 -0.115 50 30 HBEARN N#CCCN1CCN(CN2CCN(CN3CCN(CCC#N)CC3)C2=S)CC1 ZINC000019313315 569416255 /nfs/dbraw/zinc/41/62/55/569416255.db2.gz JFOYTBXSMQTCFS-UHFFFAOYSA-N 0 0 404.588 -0.134 50 30 HBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)c1=O ZINC000019318005 569417514 /nfs/dbraw/zinc/41/75/14/569417514.db2.gz BKBKRWLNRFRJAR-LLVKDONJSA-N 0 0 405.411 -0.938 50 30 HBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)c1=O ZINC000019318007 519165420 /nfs/dbraw/zinc/16/54/20/519165420.db2.gz BKBKRWLNRFRJAR-NSHDSACASA-N 0 0 405.411 -0.938 50 30 HBEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1 ZINC000019330307 558868178 /nfs/dbraw/zinc/86/81/78/558868178.db2.gz FNTRWBBFVSHPLY-UHFFFAOYSA-N 0 0 424.527 -0.178 50 30 HBEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1 ZINC000019330316 558868192 /nfs/dbraw/zinc/86/81/92/558868192.db2.gz NJYHMCNFOPGLPT-UHFFFAOYSA-N 0 0 410.500 -0.568 50 30 HBEARN Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H]3O[S@@](=O)O[C@H]32)c(=O)[nH]c1=O ZINC000019703028 569428689 /nfs/dbraw/zinc/42/86/89/569428689.db2.gz QKUUEHXPYMSZND-IAVSWCHLSA-N 0 0 408.388 -0.038 50 30 biogenic HBEARN Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020650087 132470627 /nfs/dbraw/zinc/47/06/27/132470627.db2.gz GUENYKNPHGOHKE-UHFFFAOYSA-N 0 0 401.467 -0.130 50 30 HBEARN C=CCNC(=O)NC(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC ZINC000021760397 518907052 /nfs/dbraw/zinc/90/70/52/518907052.db2.gz RXZJCGCRXADNEZ-UHFFFAOYSA-N 0 0 409.395 -0.345 50 30 HBEARN C=CCn1c(-c2ccncc2)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S ZINC000022172811 519151018 /nfs/dbraw/zinc/15/10/18/519151018.db2.gz JJHZDSDBHZTDEF-DRXUAVOGSA-N 0 0 421.479 -0.222 50 30 HBEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000022195310 558864493 /nfs/dbraw/zinc/86/44/93/558864493.db2.gz WYDGEJSAHWCKJC-CYBMUJFWSA-N 0 0 420.495 -0.235 50 30 HBEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000022195312 558864556 /nfs/dbraw/zinc/86/45/56/558864556.db2.gz WYDGEJSAHWCKJC-ZDUSSCGKSA-N 0 0 420.495 -0.235 50 30 HBEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O ZINC000022284739 568765914 /nfs/dbraw/zinc/76/59/14/568765914.db2.gz UGLCEAPUWORTAI-UHFFFAOYSA-N 0 0 401.448 -0.052 50 30 HBEARN N#Cc1ccc(CN2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022804802 557825261 /nfs/dbraw/zinc/82/52/61/557825261.db2.gz MKPIWSLKNOLIHK-QGZVFWFLSA-N 0 0 419.507 -0.311 50 30 HBEARN N#Cc1ccc(CN2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022804806 526613709 /nfs/dbraw/zinc/61/37/09/526613709.db2.gz MKPIWSLKNOLIHK-KRWDZBQOSA-N 0 0 419.507 -0.311 50 30 HBEARN N#CCn1c(CN2CCN(CC(=O)N3CCOCC3)CC2)nc2ccccc2c1=O ZINC000023247975 526486889 /nfs/dbraw/zinc/48/68/89/526486889.db2.gz GMNUAJKANJHHFJ-UHFFFAOYSA-N 0 0 410.478 -0.104 50 30 HBEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000024699134 568457015 /nfs/dbraw/zinc/45/70/15/568457015.db2.gz IEVRWXPBWJCEOL-MRXNPFEDSA-N 0 0 421.523 -0.038 50 30 HBEARN Cn1c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(=O)n(C)c1=O ZINC000025107045 568749775 /nfs/dbraw/zinc/74/97/75/568749775.db2.gz QKFKWEHRUCSPLE-UHFFFAOYSA-N 0 0 403.464 -0.538 50 30 HBEARN NC(=S)NN=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21 ZINC000025576510 527110589 /nfs/dbraw/zinc/11/05/89/527110589.db2.gz ASAAIOIQCAEUKF-UHFFFAOYSA-N 0 0 411.490 -0.453 50 30 HBEARN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc[nH]c4=O)[C@H](O)[C@@H]2O)cc1 ZINC000025782047 525623797 /nfs/dbraw/zinc/62/37/97/525623797.db2.gz JVBTZPQWMVYLJA-LSCFUAHRSA-N 0 0 422.419 -0.547 50 30 HBEARN Cn1c(N)c(C(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O ZINC000028960779 568813804 /nfs/dbraw/zinc/81/38/04/568813804.db2.gz CJSJPTBDHZEACW-UHFFFAOYSA-N 0 0 410.478 -0.072 50 30 HBEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COCc2ccc3c(c2)OCO3)c1=O ZINC000031584757 519165607 /nfs/dbraw/zinc/16/56/07/519165607.db2.gz IIJVIRRDRMXGRM-OAHLLOKOSA-N 0 0 417.418 -0.150 50 30 HBEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COCc2ccc3c(c2)OCO3)c1=O ZINC000031584761 519166318 /nfs/dbraw/zinc/16/63/18/519166318.db2.gz IIJVIRRDRMXGRM-HNNXBMFYSA-N 0 0 417.418 -0.150 50 30 HBEARN Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc([N+](=O)[O-])cc(C(N)=O)c3=O)CC2)o1 ZINC000031917655 526633633 /nfs/dbraw/zinc/63/36/33/526633633.db2.gz UCAHSJMAVBOBRC-UHFFFAOYSA-N 0 0 415.366 -0.628 50 30 HBEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c(OC)c1 ZINC000032109270 523462178 /nfs/dbraw/zinc/46/21/78/523462178.db2.gz ZAUPBWXZGYQUNA-GRSHGNNSSA-N 0 0 402.411 -0.111 50 30 HBEARN N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1 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30 biogenic HBEARN Cn1c2ncn(CC(=O)N3CCC(Oc4ccc(C#N)cn4)CC3)c2c(=O)n(C)c1=O ZINC000090607636 569042173 /nfs/dbraw/zinc/04/21/73/569042173.db2.gz PAWIBPBVRRVJBU-UHFFFAOYSA-N 0 0 423.433 -0.230 50 30 HBEARN COc1ccc([C@H](C#N)N2CCN(C(=O)CN3C[C@@H](C)O[C@@H](C(N)=O)C3)CC2)cc1 ZINC000095996070 568678668 /nfs/dbraw/zinc/67/86/68/568678668.db2.gz DRICZJLSCDVTJF-AYOQOUSVSA-N 0 0 415.494 -0.021 50 30 HBEARN COc1ccc([C@H](C#N)N2CCN(C(=O)CN3C[C@@H](C)O[C@H](C(N)=O)C3)CC2)cc1 ZINC000095996071 568678866 /nfs/dbraw/zinc/67/88/66/568678866.db2.gz DRICZJLSCDVTJF-MNEFBYGVSA-N 0 0 415.494 -0.021 50 30 HBEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000097046592 558988593 /nfs/dbraw/zinc/98/85/93/558988593.db2.gz IEVRWXPBWJCEOL-INIZCTEOSA-N 0 0 421.523 -0.038 50 30 HBEARN C#CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O ZINC000100008478 518297525 /nfs/dbraw/zinc/29/75/25/518297525.db2.gz ACZDUKRWTPZVRP-UHFFFAOYSA-N 0 0 401.412 -0.300 50 30 HBEARN O=C(CCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 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O=C([C@H](O)C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@@H](O)CO ZINC000257347493 571045706 /nfs/dbraw/zinc/04/57/06/571045706.db2.gz JERMDAVQYBUDDH-IOKIQMMNSA-N 0 0 418.450 -0.651 50 30 HBEARN O=C([C@H](O)C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@@H](O)CO ZINC000257347494 571045694 /nfs/dbraw/zinc/04/56/94/571045694.db2.gz JERMDAVQYBUDDH-QTFRQSNDSA-N 0 0 418.450 -0.651 50 30 HBEARN O=S1(=O)CC[C@@H](NC(=S)NCCNC(=S)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000334159485 571050352 /nfs/dbraw/zinc/05/03/52/571050352.db2.gz DKQAXVLNEVVQKY-AOOOYVTPSA-R 0 0 416.616 -0.596 50 30 HBEARN O=S1(=O)CC[C@H](NC(=S)NCCNC(=S)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000334159486 571050361 /nfs/dbraw/zinc/05/03/61/571050361.db2.gz DKQAXVLNEVVQKY-UWVGGRQHSA-R 0 0 416.616 -0.596 50 30 HBEARN N#Cc1ccc(S(=O)(=O)N2CC(n3cc(C(=O)N4CCOCC4)nn3)C2)cc1 ZINC000581810773 1070096198 /nfs/dbraw/zinc/09/61/98/1070096198.db2.gz VVLDXXRJXOGVLJ-UHFFFAOYSA-N 0 0 402.436 -0.132 50 30 HBEARN C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CCOCC1 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C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2snc(C)c2C#N)CC1 ZINC000952881891 1071158428 /nfs/dbraw/zinc/15/84/28/1071158428.db2.gz SKSWLAZXMNGMFR-UHFFFAOYSA-N 0 0 402.480 -0.382 50 30 HBEARN N#Cc1nc(N2CCNC(=O)CCN(C(=O)CN3CN=NC3=O)CC2)sc1Cl ZINC000952882000 1071158534 /nfs/dbraw/zinc/15/85/34/1071158534.db2.gz SVCXAEKGRWJYPJ-UHFFFAOYSA-N 0 0 424.874 -0.180 50 30 HBEARN C=CCOCCCC(=O)N1CCC(=O)NCCN(c2ccc3nnnn3n2)CC1 ZINC000952883355 1071158541 /nfs/dbraw/zinc/15/85/41/1071158541.db2.gz ZZBUNABFGBSPLR-UHFFFAOYSA-N 0 0 402.459 -0.343 50 30 HBEARN