smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NC[C@@H]2CC[C@]3(COCC[N@@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142941 206207166 /nfs/dbraw/zinc/20/71/66/206207166.db2.gz XOTFPNRAMRBLIV-GMAHTHKFSA-N 1 1 392.503 2.858 40 30 GFEBMO CCNC(=O)N[C@@H]1CCCC[C@]12C[N@H+](Cc1c[nH]c3ccc(C#N)cc13)CCO2 ZINC000306139483 206205407 /nfs/dbraw/zinc/20/54/07/206205407.db2.gz SYJCGLSOPKCCAM-IRLDBZIGSA-N 1 1 395.507 2.872 40 30 GFEBMO CCNC(=O)N[C@@H]1CCCC[C@]12C[N@@H+](Cc1c[nH]c3ccc(C#N)cc13)CCO2 ZINC000306139483 206205408 /nfs/dbraw/zinc/20/54/08/206205408.db2.gz SYJCGLSOPKCCAM-IRLDBZIGSA-N 1 1 395.507 2.872 40 30 GFEBMO C[NH+]1CCN(CC(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)CC1 ZINC000019589989 523892525 /nfs/dbraw/zinc/89/25/25/523892525.db2.gz GVSHZQNOGWTYRK-UHFFFAOYSA-N 1 1 390.531 2.653 40 30 GFEBMO COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000253505038 553151703 /nfs/dbraw/zinc/15/17/03/553151703.db2.gz PCGGWLLGERNERR-CODKJTEISA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000253505038 553151705 /nfs/dbraw/zinc/15/17/05/553151705.db2.gz PCGGWLLGERNERR-CODKJTEISA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO C#CCOc1ccccc1CN1C[C@@H]2C[C@@H](O)C[N@@H+]2C[C@@H]1Cc1ccccc1 ZINC000022917220 570296879 /nfs/dbraw/zinc/29/68/79/570296879.db2.gz VCUYWCSRDSHDAW-RJGXRXQPSA-N 1 1 376.500 2.561 40 30 GFEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O ZINC000306137278 570311838 /nfs/dbraw/zinc/31/18/38/570311838.db2.gz QRNLAZVSQIAAGS-KKSFZXQISA-N 1 1 397.500 2.876 40 30 GFEBMO C[N@H+]1CC[C@@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306128024 206199518 /nfs/dbraw/zinc/19/95/18/206199518.db2.gz GNXOZEYOQRMIKH-LJQANCHMSA-N 1 1 390.487 2.706 40 30 GFEBMO O=C1c2ccccc2C(=O)N1CCC[N@@H+]1C[C@@H]2C[C@@H](Cc3c(O)cccc32)C1 ZINC000096517743 570754101 /nfs/dbraw/zinc/75/41/01/570754101.db2.gz WTYVJNBYFNAPMW-TWOQFEAHSA-N 1 1 376.456 2.696 40 30 GFEBMO COCC[NH+](CCOC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1 ZINC000031772337 570506350 /nfs/dbraw/zinc/50/63/50/570506350.db2.gz IXQKYTNSIZXGKS-VQTJNVASSA-N 1 1 395.521 2.879 40 30 GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1 ZINC000019014266 570282100 /nfs/dbraw/zinc/28/21/00/570282100.db2.gz CPSGFUQKYJAUPP-LJQANCHMSA-N 1 1 386.455 2.833 40 30 GFEBMO C[N@H+]1CC[C@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140449 206205761 /nfs/dbraw/zinc/20/57/61/206205761.db2.gz UTYXBSJYQHVUKG-FQEVSTJZSA-N 1 1 390.487 2.706 40 30 GFEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104169 570710979 /nfs/dbraw/zinc/71/09/79/570710979.db2.gz JXAWUUNFDIGMIQ-QFIPXVFZSA-N 1 1 379.435 2.953 40 30 GFEBMO C=C(C)CN1CC[NH+](Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1 ZINC000022574168 518603311 /nfs/dbraw/zinc/60/33/11/518603311.db2.gz QNVULRUZGVMQAE-UHFFFAOYSA-N 1 1 380.536 2.957 40 30 GFEBMO C[NH+]1CCN(c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)CC1 ZINC000409032463 529777008 /nfs/dbraw/zinc/77/70/08/529777008.db2.gz JBAKWKHHVJYDII-WNFQYIGGSA-N 1 1 376.276 2.745 40 30 GFEBMO C#CCn1cc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)c2ccccc21 ZINC000072335547 518345361 /nfs/dbraw/zinc/34/53/61/518345361.db2.gz SNKKHYSMOCVHMX-UHFFFAOYSA-N 1 1 387.487 2.516 40 30 GFEBMO C#CCn1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)c2ccccc21 ZINC000072335547 518345369 /nfs/dbraw/zinc/34/53/69/518345369.db2.gz SNKKHYSMOCVHMX-UHFFFAOYSA-N 1 1 387.487 2.516 40 30 GFEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O ZINC000306137276 570311820 /nfs/dbraw/zinc/31/18/20/570311820.db2.gz QRNLAZVSQIAAGS-IERDGZPVSA-N 1 1 397.500 2.876 40 30 GFEBMO S=C(NCCC[NH+]1CCOCC1)NN=C1c2ccccc2-c2ccccc21 ZINC000022248019 526384231 /nfs/dbraw/zinc/38/42/31/526384231.db2.gz CLDYFHOKCFKUNY-UHFFFAOYSA-N 1 1 380.517 2.606 40 30 GFEBMO C=C1[NH+]=C(SCC#N)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408985950 528617338 /nfs/dbraw/zinc/61/73/38/528617338.db2.gz BMWDIWONGBTGRH-MRXNPFEDSA-N 1 1 375.450 2.798 40 30 GFEBMO C[N@H+]1CC[C@@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306140450 212053568 /nfs/dbraw/zinc/05/35/68/212053568.db2.gz UTYXBSJYQHVUKG-HXUWFJFHSA-N 1 1 390.487 2.706 40 30 GFEBMO N#Cc1ccc(NC[C@H]2CC[C@@]3(COCC[N@H+](Cc4cccc(O)c4)C3)O2)nc1 ZINC000306123885 212045495 /nfs/dbraw/zinc/04/54/95/212045495.db2.gz AZNIDBASKWTJTN-IFMALSPDSA-N 1 1 394.475 2.521 40 30 GFEBMO COCc1cc(C)[nH+]c(NNC=C2C(C)=NN(c3ccccc3)C2=O)c1C#N ZINC000005336725 570555690 /nfs/dbraw/zinc/55/56/90/570555690.db2.gz LZHCUENFFXNJAG-WQRHYEAKSA-N 1 1 376.420 2.631 40 30 GFEBMO CC(C)(C)OC(=O)N[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CCCC(=O)NO ZINC000257317275 212024678 /nfs/dbraw/zinc/02/46/78/212024678.db2.gz VJCFZUWGLLOYQT-SJORKVTESA-N 1 1 377.485 2.687 40 30 GFEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1 ZINC000585104165 570711276 /nfs/dbraw/zinc/71/12/76/570711276.db2.gz JXAWUUNFDIGMIQ-JOCHJYFZSA-N 1 1 379.435 2.953 40 30 GFEBMO C=CCn1ncc(C[N@@H+]2CCc3[nH]c4cc(-c5ccco5)nn4c(=O)c3C2)c1C ZINC000100752969 519292239 /nfs/dbraw/zinc/29/22/39/519292239.db2.gz SCBCTGGKMJZMDW-UHFFFAOYSA-N 1 1 390.447 2.944 40 30 GFEBMO C=CCn1ncc(C[N@H+]2CCc3[nH]c4cc(-c5ccco5)nn4c(=O)c3C2)c1C ZINC000100752969 519292250 /nfs/dbraw/zinc/29/22/50/519292250.db2.gz SCBCTGGKMJZMDW-UHFFFAOYSA-N 1 1 390.447 2.944 40 30 GFEBMO C#CCCN1CC[NH+](Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)CC1 ZINC000022917289 570296925 /nfs/dbraw/zinc/29/69/25/570296925.db2.gz MSHURZKFAFDPSV-UHFFFAOYSA-N 1 1 392.547 2.841 40 30 GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1 ZINC000019014272 212104855 /nfs/dbraw/zinc/10/48/55/212104855.db2.gz YUIALTYQLGDSIR-IBGZPJMESA-N 1 1 386.455 2.833 40 30 GFEBMO C=CCn1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1 ZINC000019552295 519277138 /nfs/dbraw/zinc/27/71/38/519277138.db2.gz DTTXLLXGPLSFKE-GOSISDBHSA-N 1 1 396.539 2.831 40 30 GFEBMO COCC[NH+](CCOC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1 ZINC000031772342 570506367 /nfs/dbraw/zinc/50/63/67/570506367.db2.gz IXQKYTNSIZXGKS-UXHICEINSA-N 1 1 395.521 2.879 40 30 GFEBMO COCC[NH+](CCOC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1 ZINC000031772341 570506390 /nfs/dbraw/zinc/50/63/90/570506390.db2.gz IXQKYTNSIZXGKS-PMACEKPBSA-N 1 1 395.521 2.879 40 30 GFEBMO CNC(=N)NN=C(C)c1ccc2oc3ccc(C(C)=NNC(=[NH2+])NC)cc3c2c1 ZINC000017125798 524038381 /nfs/dbraw/zinc/03/83/81/524038381.db2.gz GDRFOQDJRLEMDH-RSKRUZOQSA-N 1 1 392.467 2.522 40 30 GFEBMO C#CCn1cc(C[N@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21 ZINC000012145346 212095616 /nfs/dbraw/zinc/09/56/16/212095616.db2.gz SMGBTBMCROAEFV-UHFFFAOYSA-N 1 1 387.487 2.516 40 30 GFEBMO CC(=O)c1sc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1C ZINC000409385428 527442263 /nfs/dbraw/zinc/44/22/63/527442263.db2.gz LSIIEXHTUZSHHF-UHFFFAOYSA-N 1 1 396.516 2.887 40 30 GFEBMO C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2Cc2ccccc2)c1 ZINC000022917216 570296945 /nfs/dbraw/zinc/29/69/45/570296945.db2.gz LFWGXVYAANKAQN-RJGXRXQPSA-N 1 1 376.500 2.561 40 30 GFEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O ZINC000306137277 570311746 /nfs/dbraw/zinc/31/17/46/570311746.db2.gz QRNLAZVSQIAAGS-IIBYNOLFSA-N 1 1 397.500 2.876 40 30 GFEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O ZINC000306137275 570311770 /nfs/dbraw/zinc/31/17/70/570311770.db2.gz QRNLAZVSQIAAGS-HRAATJIYSA-N 1 1 397.500 2.876 40 30 GFEBMO C=CCc1cc(C)ccc1OC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217440294 570369619 /nfs/dbraw/zinc/36/96/19/570369619.db2.gz NMHNTFQSXJSKNO-CEWLAPEOSA-N 1 1 394.515 2.744 40 30 GFEBMO CCOc1ccc2nc(NC(=[NH2+])NCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1 ZINC000025325811 570415492 /nfs/dbraw/zinc/41/54/92/570415492.db2.gz WIWITXMNUIBSOG-UHFFFAOYSA-N 1 1 380.408 2.981 40 30 GFEBMO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccn3)CC2)c(CC)c1 ZINC000033519516 519141374 /nfs/dbraw/zinc/14/13/74/519141374.db2.gz YYSJPURXBHROKQ-OAQYLSRUSA-N 1 1 381.520 2.934 40 30 GFEBMO C[N@H+]1CC[C@H](COCc2cccnc2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306136676 206202518 /nfs/dbraw/zinc/20/25/18/206202518.db2.gz PZYMSAOCGMGRTA-IBGZPJMESA-N 1 1 390.487 2.706 40 30 GFEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585104941 570710810 /nfs/dbraw/zinc/71/08/10/570710810.db2.gz WGOJJMRANKGTMW-HSZRJFAPSA-N 1 1 375.472 2.809 40 30 GFEBMO C[C@@H]([NH3+])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619644 570893807 /nfs/dbraw/zinc/89/38/07/570893807.db2.gz MARWYXXKTJKKSW-PXAZEXFGSA-N 1 1 381.388 2.520 40 30 GFEBMO N#Cc1ccc(NC[C@H]2CC[C@]3(COCC[N@@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142940 206207691 /nfs/dbraw/zinc/20/76/91/206207691.db2.gz XOTFPNRAMRBLIV-GGAORHGYSA-N 1 1 392.503 2.858 40 30 GFEBMO C=CCNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334402 518918494 /nfs/dbraw/zinc/91/84/94/518918494.db2.gz NCESZUKPOBNKEG-XUZZJYLKSA-N 1 1 389.499 2.536 40 30 GFEBMO C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@H]2Cc2ccccc2)c1 ZINC000023089280 570297682 /nfs/dbraw/zinc/29/76/82/570297682.db2.gz LFWGXVYAANKAQN-XPWALMASSA-N 1 1 376.500 2.561 40 30 GFEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O ZINC000019291453 206251273 /nfs/dbraw/zinc/25/12/73/206251273.db2.gz FKWKCAJMYRBWMT-VSOVRNOCSA-N 1 1 383.492 2.877 40 30 GFEBMO C[N@H+]1CC[C@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306128023 209100102 /nfs/dbraw/zinc/10/01/02/209100102.db2.gz GNXOZEYOQRMIKH-IBGZPJMESA-N 1 1 390.487 2.706 40 30 GFEBMO N#Cc1ccc(C[N@@H+]2CCOC[C@@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1 ZINC000585104944 570711018 /nfs/dbraw/zinc/71/10/18/570711018.db2.gz WGOJJMRANKGTMW-QHCPKHFHSA-N 1 1 375.472 2.809 40 30 GFEBMO C[C@@H]([NH3+])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619642 570893419 /nfs/dbraw/zinc/89/34/19/570893419.db2.gz MARWYXXKTJKKSW-SJKOYZFVSA-N 1 1 381.388 2.520 40 30 GFEBMO CC#CC[N@H+](Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000257312835 206287580 /nfs/dbraw/zinc/28/75/80/206287580.db2.gz UPTNAYHWYWUPQM-VXKWHMMOSA-N 1 1 378.472 2.894 40 30 GFEBMO CC#CC[N@@H+](Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000257312835 206287585 /nfs/dbraw/zinc/28/75/85/206287585.db2.gz UPTNAYHWYWUPQM-VXKWHMMOSA-N 1 1 378.472 2.894 40 30 GFEBMO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000253505042 553151737 /nfs/dbraw/zinc/15/17/37/553151737.db2.gz PCGGWLLGERNERR-WEZQJLTASA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000253505042 553151739 /nfs/dbraw/zinc/15/17/39/553151739.db2.gz PCGGWLLGERNERR-WEZQJLTASA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO COc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc(OC)c1OC(C)=O ZINC000031841308 570506896 /nfs/dbraw/zinc/50/68/96/570506896.db2.gz QQSIELJXVVYHAI-HAHDFKILSA-N 1 1 397.475 2.781 40 30 GFEBMO N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCC[N@@H+](CCc4ccccc4)C3)O2)nc1 ZINC000306142942 209108626 /nfs/dbraw/zinc/10/86/26/209108626.db2.gz XOTFPNRAMRBLIV-JTHBVZDNSA-N 1 1 392.503 2.858 40 30 GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)c1 ZINC000012365906 518331359 /nfs/dbraw/zinc/33/13/59/518331359.db2.gz JFVAFRDVWAUTLC-GOSISDBHSA-N 1 1 378.476 2.784 40 30 GFEBMO C=CCc1cc(C)ccc1OC[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000217440380 570370256 /nfs/dbraw/zinc/37/02/56/570370256.db2.gz NMHNTFQSXJSKNO-TYPHKJRUSA-N 1 1 394.515 2.744 40 30 GFEBMO C[C@H]([NH3+])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619643 570893648 /nfs/dbraw/zinc/89/36/48/570893648.db2.gz MARWYXXKTJKKSW-SJCJKPOMSA-N 1 1 381.388 2.520 40 30 GFEBMO C[N@@H+]1CC[C@H](COc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306143262 209108515 /nfs/dbraw/zinc/10/85/15/209108515.db2.gz XXJIHAIVCNAEPI-SFHVURJKSA-N 1 1 376.460 2.569 40 30 GFEBMO C[N@H+]1CC[C@H](COc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306143262 209108519 /nfs/dbraw/zinc/10/85/19/209108519.db2.gz XXJIHAIVCNAEPI-SFHVURJKSA-N 1 1 376.460 2.569 40 30 GFEBMO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3cn(C)cn3)CC2)n1 ZINC000585294873 570719084 /nfs/dbraw/zinc/71/90/84/570719084.db2.gz KYWRSUXVNSXSBX-UHFFFAOYSA-N 1 1 388.479 2.908 40 30 GFEBMO Cc1cccc(C[N@@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)n1 ZINC000247864158 209027068 /nfs/dbraw/zinc/02/70/68/209027068.db2.gz HOGZBZCVMJDSMI-IFMALSPDSA-N 1 1 393.491 2.519 40 30 GFEBMO Cc1cccc(C[N@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)n1 ZINC000247864158 209027071 /nfs/dbraw/zinc/02/70/71/209027071.db2.gz HOGZBZCVMJDSMI-IFMALSPDSA-N 1 1 393.491 2.519 40 30 GFEBMO C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 ZINC000008635792 560210448 /nfs/dbraw/zinc/21/04/48/560210448.db2.gz OKKNEXRNTHZXGK-NRSPTQNISA-N 1 1 385.556 2.756 40 30 biogenic,in-vitro GFEBMO Cc1ccc(/C(=N/c2ccccc2)NC(=S)N2CC[NH+](CCO)CC2)cc1 ZINC000004320427 570367384 /nfs/dbraw/zinc/36/73/84/570367384.db2.gz HWOJYIHBXWADNG-UHFFFAOYSA-N 1 1 382.533 2.558 40 30 GFEBMO CCNC(=O)N[C@H]1CCCC[C@@]12C[N@H+](Cc1c[nH]c3ccc(C#N)cc13)CCO2 ZINC000306139484 212053181 /nfs/dbraw/zinc/05/31/81/212053181.db2.gz SYJCGLSOPKCCAM-RBBKRZOGSA-N 1 1 395.507 2.872 40 30 GFEBMO CCNC(=O)N[C@H]1CCCC[C@@]12C[N@@H+](Cc1c[nH]c3ccc(C#N)cc13)CCO2 ZINC000306139484 212053186 /nfs/dbraw/zinc/05/31/86/212053186.db2.gz SYJCGLSOPKCCAM-RBBKRZOGSA-N 1 1 395.507 2.872 40 30 GFEBMO C=CCOc1ccc(C[N@H+]2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)cc1 ZINC000012231461 209163700 /nfs/dbraw/zinc/16/37/00/209163700.db2.gz VUOIREQLGFFYGP-CVDCTZTESA-N 1 1 391.471 2.824 40 30 GFEBMO CC[N@H+]1CCC[C@@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1 ZINC000019527111 209176559 /nfs/dbraw/zinc/17/65/59/209176559.db2.gz BNOXRQRPRFNXLE-JOCHJYFZSA-N 1 1 399.498 2.881 40 30 GFEBMO C=C1[NH+]=C(SCC#N)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408985942 528616927 /nfs/dbraw/zinc/61/69/27/528616927.db2.gz BMWDIWONGBTGRH-INIZCTEOSA-N 1 1 375.450 2.798 40 30 GFEBMO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](/C(C)=N/O)C2 ZINC000005621294 570665477 /nfs/dbraw/zinc/66/54/77/570665477.db2.gz CQOIYSJAHABQEV-MBRHTDAKSA-N 1 1 396.487 2.766 40 30 GFEBMO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)nc2c1CCC2 ZINC000408582980 534530115 /nfs/dbraw/zinc/53/01/15/534530115.db2.gz QHSWCOQTGJJEND-UHFFFAOYSA-N 1 1 399.545 2.926 40 30 GFEBMO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)nc2c1CCC2 ZINC000408582980 534530120 /nfs/dbraw/zinc/53/01/20/534530120.db2.gz QHSWCOQTGJJEND-UHFFFAOYSA-N 1 1 399.545 2.926 40 30 GFEBMO CNC(=N)NN=C(C)c1ccc2oc3ccc(C(C)=NNC(=[NH2+])NC)cc3c2c1 ZINC000017125796 524038832 /nfs/dbraw/zinc/03/88/32/524038832.db2.gz GDRFOQDJRLEMDH-UIXGLJBASA-N 1 1 392.467 2.522 40 30 GFEBMO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cncnc3)c4=O)C2)c1 ZINC000020503291 575369579 /nfs/dbraw/zinc/36/95/79/575369579.db2.gz UBKAMDZHJLRGBY-RBUKOAKNSA-N 1 1 383.455 2.796 40 30 biogenic,in-vitro GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@H](c3cc(=O)[nH]c(N4CCCC4)n3)C2)c1 ZINC000012365907 518331393 /nfs/dbraw/zinc/33/13/93/518331393.db2.gz JFVAFRDVWAUTLC-SFHVURJKSA-N 1 1 378.476 2.784 40 30 GFEBMO COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000253505035 553151379 /nfs/dbraw/zinc/15/13/79/553151379.db2.gz PCGGWLLGERNERR-BPQTVZERSA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000253505035 553151381 /nfs/dbraw/zinc/15/13/81/553151381.db2.gz PCGGWLLGERNERR-BPQTVZERSA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO C=CCn1cc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1 ZINC000019552298 519276687 /nfs/dbraw/zinc/27/66/87/519276687.db2.gz DTTXLLXGPLSFKE-SFHVURJKSA-N 1 1 396.539 2.831 40 30 GFEBMO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccn3)CC2)c(CC)c1 ZINC000033519514 519138897 /nfs/dbraw/zinc/13/88/97/519138897.db2.gz YYSJPURXBHROKQ-NRFANRHFSA-N 1 1 381.520 2.934 40 30 GFEBMO C#CCN(C)Cc1nc(C2(O)CC[NH+](Cc3ccccc3OC)CC2)cs1 ZINC000225469711 560043230 /nfs/dbraw/zinc/04/32/30/560043230.db2.gz COVYKKNWQSWBHJ-UHFFFAOYSA-N 1 1 385.533 2.700 40 30 biogenic,in-vitro GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1 ZINC000019014270 212104873 /nfs/dbraw/zinc/10/48/73/212104873.db2.gz YUIALTYQLGDSIR-LJQANCHMSA-N 1 1 386.455 2.833 40 30 GFEBMO C[C@H]([NH3+])CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000036619641 570893292 /nfs/dbraw/zinc/89/32/92/570893292.db2.gz MARWYXXKTJKKSW-YVEFUNNKSA-N 1 1 381.388 2.520 40 30 GFEBMO C#CCOc1cccc(C[N@@H+]2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1 ZINC000019014268 212105074 /nfs/dbraw/zinc/10/50/74/212105074.db2.gz CPSGFUQKYJAUPP-IBGZPJMESA-N 1 1 386.455 2.833 40 30 GFEBMO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000253505040 553151490 /nfs/dbraw/zinc/15/14/90/553151490.db2.gz PCGGWLLGERNERR-RPTUDFQQSA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000253505040 553151492 /nfs/dbraw/zinc/15/14/92/553151492.db2.gz PCGGWLLGERNERR-RPTUDFQQSA-N 1 1 390.277 2.617 40 30 biogenic,in-vitro GFEBMO C=C(C)C[NH+]1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1 ZINC000028051480 518604313 /nfs/dbraw/zinc/60/43/13/518604313.db2.gz GBWAANXRDUYAIR-UHFFFAOYSA-N 1 1 391.265 2.889 40 30 GFEBMO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](/C(C)=N/O)C2 ZINC000005621298 570665695 /nfs/dbraw/zinc/66/56/95/570665695.db2.gz CQOIYSJAHABQEV-CWVBSZCHSA-N 1 1 396.487 2.766 40 30 GFEBMO CC[N@H+]1CCC[C@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1 ZINC000019527112 212106838 /nfs/dbraw/zinc/10/68/38/212106838.db2.gz BNOXRQRPRFNXLE-QFIPXVFZSA-N 1 1 399.498 2.881 40 30 GFEBMO C#CCC[NH+]1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc32)CC1 ZINC000019581878 518249186 /nfs/dbraw/zinc/24/91/86/518249186.db2.gz XNFJXPQRVCCHPQ-UHFFFAOYSA-N 1 1 392.547 2.713 40 30 GFEBMO COCC[NH+](CCOC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1 ZINC000031772339 570506218 /nfs/dbraw/zinc/50/62/18/570506218.db2.gz IXQKYTNSIZXGKS-WOJBJXKFSA-N 1 1 395.521 2.879 40 30 GFEBMO