smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@H]1CCC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436814 204241665 /nfs/dbraw/zinc/24/16/65/204241665.db2.gz CSHNGKOMAPCEDA-AWEZNQCLSA-N 1 1 389.521 3.102 40 30 GGEBMO Cc1cc(C)c(NC(=O)C[N@H+](C)CCC(=O)Nc2ccccc2C#N)c(C)c1 ZINC000028896309 206050091 /nfs/dbraw/zinc/05/00/91/206050091.db2.gz MNCNFGWWICBYJB-UHFFFAOYSA-N 1 1 378.476 3.383 40 30 GGEBMO Cc1cc(C)c(NC(=O)C[N@@H+](C)CCC(=O)Nc2ccccc2C#N)c(C)c1 ZINC000028896309 206050096 /nfs/dbraw/zinc/05/00/96/206050096.db2.gz MNCNFGWWICBYJB-UHFFFAOYSA-N 1 1 378.476 3.383 40 30 GGEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667736 518330600 /nfs/dbraw/zinc/33/06/00/518330600.db2.gz UGJZOXLPQUEIHH-SFHVURJKSA-N 1 1 375.476 3.012 40 30 GGEBMO COc1cccc(C/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1 ZINC000036025449 525847673 /nfs/dbraw/zinc/84/76/73/525847673.db2.gz ZAEQKAIPFRJKNP-OZHVRZOASA-N 1 1 398.459 3.425 40 30 biogenic GGEBMO COc1cccc(C/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\O)c1 ZINC000033632604 525847966 /nfs/dbraw/zinc/84/79/66/525847966.db2.gz ZAEQKAIPFRJKNP-RPNTZMPASA-N 1 1 398.459 3.425 40 30 biogenic GGEBMO C[C@@H](c1ccccc1)N1C[C@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104790 570710997 /nfs/dbraw/zinc/71/09/97/570710997.db2.gz TWBLZXWLWKVNCN-YADARESESA-N 1 1 389.499 3.370 40 30 GGEBMO C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccc(F)cc2)CC1 ZINC000020121633 570941554 /nfs/dbraw/zinc/94/15/54/570941554.db2.gz VEVCYVAGZYUHHN-FQEVSTJZSA-N 1 1 384.503 3.210 40 30 GGEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccc(F)cc2)CC1 ZINC000020121631 570941612 /nfs/dbraw/zinc/94/16/12/570941612.db2.gz VEVCYVAGZYUHHN-HXUWFJFHSA-N 1 1 384.503 3.210 40 30 GGEBMO N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3cccnc3)c4=O)C2)c1 ZINC000020503261 575369705 /nfs/dbraw/zinc/36/97/05/575369705.db2.gz UIJGKVJKZOIJNU-PZJWPPBQSA-N 1 1 382.467 3.401 40 30 biogenic,in-vitro GGEBMO N#Cc1cccc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5cccnc5)c43)C2)c1 ZINC000020503458 575369921 /nfs/dbraw/zinc/36/99/21/575369921.db2.gz XMHIBLXWEUYDBY-PZJWPPBQSA-N 1 1 382.467 3.401 40 30 biogenic,in-vitro GGEBMO CN(Cc1cccnc1)[C@H]1COC2(C1)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000096220851 1410325685 /nfs/dbraw/zinc/32/56/85/1410325685.db2.gz DQQCLTKHZWKBNF-JOCHJYFZSA-N 1 1 376.504 3.209 40 30 GGEBMO Cc1ccc(C[N@H+]2CCC[C@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215936 1410325944 /nfs/dbraw/zinc/32/59/44/1410325944.db2.gz PGIQDXMMVMBLSU-NRFANRHFSA-N 1 1 399.516 3.137 40 30 GGEBMO COc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=NO)c1 ZINC000252679225 1433864159 /nfs/dbraw/zinc/86/41/59/1433864159.db2.gz JRQDNYRAOVPLFL-QGZVFWFLSA-N 1 1 384.432 3.230 40 30 biogenic GGEBMO N#Cc1nn(-c2ccccc2Cl)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256047787 1433893034 /nfs/dbraw/zinc/89/30/34/1433893034.db2.gz OSDMVNYOILZCKA-UHFFFAOYSA-N 1 1 378.867 3.115 40 30 GGEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OCC)c1O ZINC000012117012 206245483 /nfs/dbraw/zinc/24/54/83/206245483.db2.gz FLOPHNDMROQXBZ-LIMIJEPZSA-N 1 1 397.519 3.268 40 30 GGEBMO C=CCc1cccc(C[N@@H+]2CCc3nc4c(C)csc4c(=O)n3CC2)c1O ZINC000019240326 206251539 /nfs/dbraw/zinc/25/15/39/206251539.db2.gz DFOCGABMSKARIF-UHFFFAOYSA-N 1 1 381.501 3.259 40 30 GGEBMO CC(C)[NH+](CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)C(C)C ZINC000020612397 207207224 /nfs/dbraw/zinc/20/72/24/207207224.db2.gz MJHAVTISRMMQFD-MTMVXOAJSA-N 1 1 392.584 3.222 40 30 GGEBMO C=C(C)Cn1nc(C)c(-c2cc(C(=O)NCC[N@H+](C)C3CCCCC3)[nH]n2)c1C ZINC000019578006 518642595 /nfs/dbraw/zinc/64/25/95/518642595.db2.gz CAKWBULIXNGWTH-UHFFFAOYSA-N 1 1 398.555 3.460 40 30 GGEBMO C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 ZINC000012601822 518742120 /nfs/dbraw/zinc/74/21/20/518742120.db2.gz RPKAWTYZQZHKCV-JENIJYKNSA-N 1 1 388.581 3.358 40 30 biogenic,in-vitro GGEBMO C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@@H]2CCC[N@@H+]2CC)CC1 ZINC000019527228 519268035 /nfs/dbraw/zinc/26/80/35/519268035.db2.gz RGWJDQDNWMDRMW-IBGZPJMESA-N 1 1 395.551 3.039 40 30 GGEBMO C=CC[N@@H+](CCOc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)s1 ZINC000027359929 564353915 /nfs/dbraw/zinc/35/39/15/564353915.db2.gz QNROASZUCDXLAJ-UHFFFAOYSA-N 1 1 386.926 3.116 40 30 GGEBMO C=CC[N@H+](CCOc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)s1 ZINC000027359929 564353918 /nfs/dbraw/zinc/35/39/18/564353918.db2.gz QNROASZUCDXLAJ-UHFFFAOYSA-N 1 1 386.926 3.116 40 30 GGEBMO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@@H+](Cc4ccccn4)C3)cs2)cn1 ZINC000585295289 570275281 /nfs/dbraw/zinc/27/52/81/570275281.db2.gz TUESRDCVJVXNSG-OAHLLOKOSA-N 1 1 376.489 3.350 40 30 GGEBMO COc1cc(OC)c(OC)cc1/C=N\N1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000028350743 570458495 /nfs/dbraw/zinc/45/84/95/570458495.db2.gz HYWPUSIMBKBTHF-HAHDFKILSA-N 1 1 383.492 3.173 40 30 GGEBMO Cc1cc(C[N@H+]2CCC[C@@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100652 570710755 /nfs/dbraw/zinc/71/07/55/570710755.db2.gz RWKFZGIMGNPGGX-HSZRJFAPSA-N 1 1 391.519 3.261 40 30 GGEBMO Cc1cc(C[N@H+]2CCC[C@]3(CCCN3C(=O)c3ccc(C#N)cc3)CC2)n(C)n1 ZINC000585100653 570710800 /nfs/dbraw/zinc/71/08/00/570710800.db2.gz RWKFZGIMGNPGGX-QHCPKHFHSA-N 1 1 391.519 3.261 40 30 GGEBMO C[C@H](c1ccccc1)N1C[C@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104789 570710917 /nfs/dbraw/zinc/71/09/17/570710917.db2.gz TWBLZXWLWKVNCN-NTKDMRAZSA-N 1 1 389.499 3.370 40 30 GGEBMO Cc1cccnc1C[N@@H+]1CCCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585293392 570719185 /nfs/dbraw/zinc/71/91/85/570719185.db2.gz GNDJTSOOMXRPLC-OAQYLSRUSA-N 1 1 385.475 3.339 40 30 GGEBMO Cc1cccnc1C[N@H+]1CCCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585293392 570719187 /nfs/dbraw/zinc/71/91/87/570719187.db2.gz GNDJTSOOMXRPLC-OAQYLSRUSA-N 1 1 385.475 3.339 40 30 GGEBMO COc1cccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N/O)c1 ZINC000106536712 570746625 /nfs/dbraw/zinc/74/66/25/570746625.db2.gz JRQDNYRAOVPLFL-FIOICXDGSA-N 1 1 384.432 3.230 40 30 GGEBMO COc1c2c(cc3c1[C@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)[N@@H+](C)CC3)OCO2 ZINC000005727749 570905467 /nfs/dbraw/zinc/90/54/67/570905467.db2.gz MBZNYRATEUMHTI-HZKZJNNCSA-N 1 1 390.480 3.378 40 30 biogenic GGEBMO COc1cc(OC)c(OC)cc1C=NN1CC[NH+](Cc2ccc(C)cc2C)CC1 ZINC000257345477 570910963 /nfs/dbraw/zinc/91/09/63/570910963.db2.gz QHRYBCOECPZUEY-UHFFFAOYSA-N 1 1 397.519 3.481 40 30 GGEBMO C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccc(C)cc2)CC1 ZINC000020121614 570941541 /nfs/dbraw/zinc/94/15/41/570941541.db2.gz MGZSYORKHMOBCM-NRFANRHFSA-N 1 1 380.540 3.380 40 30 GGEBMO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](C)CC3)sc2C1 ZINC000023253663 570996284 /nfs/dbraw/zinc/99/62/84/570996284.db2.gz RNGDAADJNJXYLK-OAHLLOKOSA-N 1 1 388.581 3.347 40 30 GGEBMO COc1ccccc1NC(=O)CC[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000025934010 571002193 /nfs/dbraw/zinc/00/21/93/571002193.db2.gz JMFVQZNIXLIPSZ-UHFFFAOYSA-N 1 1 392.503 3.103 40 30 GGEBMO COc1ccccc1NC(=O)CCN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025934010 571002196 /nfs/dbraw/zinc/00/21/96/571002196.db2.gz JMFVQZNIXLIPSZ-UHFFFAOYSA-N 1 1 392.503 3.103 40 30 GGEBMO COc1ccccc1NC(=O)CCN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025934010 571002199 /nfs/dbraw/zinc/00/21/99/571002199.db2.gz JMFVQZNIXLIPSZ-UHFFFAOYSA-N 1 1 392.503 3.103 40 30 GGEBMO N#Cc1nn(-c2ccc(Cl)cc2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256046577 1433893012 /nfs/dbraw/zinc/89/30/12/1433893012.db2.gz GUVBINBTCWJOEG-UHFFFAOYSA-N 1 1 378.867 3.115 40 30 GGEBMO N#Cc1nn(-c2cccc(Cl)c2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256045645 1433893050 /nfs/dbraw/zinc/89/30/50/1433893050.db2.gz AGMMCXLHZIKIFZ-UHFFFAOYSA-N 1 1 378.867 3.115 40 30 GGEBMO C=CCOc1ccccc1C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000019016104 209172305 /nfs/dbraw/zinc/17/23/05/209172305.db2.gz XTADSYIFCZBXQA-GHTZIAJQSA-N 1 1 392.503 3.140 40 30 GGEBMO C=CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000019016104 209172308 /nfs/dbraw/zinc/17/23/08/209172308.db2.gz XTADSYIFCZBXQA-GHTZIAJQSA-N 1 1 392.503 3.140 40 30 GGEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c1 ZINC000012667730 518331235 /nfs/dbraw/zinc/33/12/35/518331235.db2.gz UGJZOXLPQUEIHH-GOSISDBHSA-N 1 1 375.476 3.012 40 30 GGEBMO NC(=[NH2+])NN=C(C(=S)Nc1ccc(Br)cc1)c1ccccc1 ZINC000004235541 564201218 /nfs/dbraw/zinc/20/12/18/564201218.db2.gz NNJHBVLPFHBCPT-MOSHPQCFSA-N 1 1 376.283 3.076 40 30 GGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(OC)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306124667 570311787 /nfs/dbraw/zinc/31/17/87/570311787.db2.gz BWBGTHLYOXKUDW-WIYYLYMNSA-N 1 1 383.517 3.156 40 30 GGEBMO COc1cc(OC)c(OC)cc1/C=N\N1CC[NH+](Cc2ccc(C)cc2C)CC1 ZINC000028351293 570458746 /nfs/dbraw/zinc/45/87/46/570458746.db2.gz QHRYBCOECPZUEY-IWIPYMOSSA-N 1 1 397.519 3.481 40 30 GGEBMO Cc1ccc(C[N@@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)nc1 ZINC000585294573 570717854 /nfs/dbraw/zinc/71/78/54/570717854.db2.gz RYOKGYPXAAVIPP-NRFANRHFSA-N 1 1 385.475 3.339 40 30 GGEBMO Cc1ccc(C[N@H+]2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)nc1 ZINC000585294573 570717855 /nfs/dbraw/zinc/71/78/55/570717855.db2.gz RYOKGYPXAAVIPP-NRFANRHFSA-N 1 1 385.475 3.339 40 30 GGEBMO Cc1ccc(CN2CCC[N@@H+](CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000022935077 570843538 /nfs/dbraw/zinc/84/35/38/570843538.db2.gz QVNKTZWMLZCDTB-UHFFFAOYSA-N 1 1 376.504 3.403 40 30 GGEBMO Cc1ccc(C[N@@H+]2CCCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000022935077 570843542 /nfs/dbraw/zinc/84/35/42/570843542.db2.gz QVNKTZWMLZCDTB-UHFFFAOYSA-N 1 1 376.504 3.403 40 30 GGEBMO Cc1ccc(C[N@H+]2CCCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000022935077 570843544 /nfs/dbraw/zinc/84/35/44/570843544.db2.gz QVNKTZWMLZCDTB-UHFFFAOYSA-N 1 1 376.504 3.403 40 30 GGEBMO N#Cc1ccc(CN2CCC[N@H+](CCC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000025933991 571002317 /nfs/dbraw/zinc/00/23/17/571002317.db2.gz KWUZPAFLIWTSJZ-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO N#Cc1ccc(C[N@H+]2CCCN(CCC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000025933991 571002318 /nfs/dbraw/zinc/00/23/18/571002318.db2.gz KWUZPAFLIWTSJZ-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO N#Cc1ccc(C[N@@H+]2CCCN(CCC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000025933991 571002322 /nfs/dbraw/zinc/00/23/22/571002322.db2.gz KWUZPAFLIWTSJZ-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO COc1cccc(C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=NO)c1 ZINC000252679224 1433864242 /nfs/dbraw/zinc/86/42/42/1433864242.db2.gz JRQDNYRAOVPLFL-KRWDZBQOSA-N 1 1 384.432 3.230 40 30 biogenic GGEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C)cc1Br ZINC000008254616 291123773 /nfs/dbraw/zinc/12/37/73/291123773.db2.gz IGCXCTNBCOLBCF-SOUVJXGZSA-N 1 1 392.366 3.388 40 30 biogenic,in-vitro GGEBMO C=CCOc1c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cccc1OC ZINC000019291464 212104188 /nfs/dbraw/zinc/10/41/88/212104188.db2.gz CEBMZQGRHNZBEB-VSOVRNOCSA-N 1 1 383.492 3.008 40 30 GGEBMO COc1ccc(-c2cc(CC3([NH2+]Cc4ccc(C#N)cc4)COC3)no2)cc1 ZINC000067898341 222168061 /nfs/dbraw/zinc/16/80/61/222168061.db2.gz HDCKJPGXJBFXRY-UHFFFAOYSA-N 1 1 375.428 3.323 40 30 biogenic,in-vitro GGEBMO N#Cc1ccc(C[NH2+]C2(Cc3cc(COc4ccccc4)on3)COC2)cc1 ZINC000067898150 222168133 /nfs/dbraw/zinc/16/81/33/222168133.db2.gz FPRMKAYMCLXWIU-UHFFFAOYSA-N 1 1 375.428 3.227 40 30 biogenic,in-vitro GGEBMO Cc1ccc(C[N@H+]2CCC[C@@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215940 222398368 /nfs/dbraw/zinc/39/83/68/222398368.db2.gz PGIQDXMMVMBLSU-OAQYLSRUSA-N 1 1 399.516 3.137 40 30 GGEBMO CN(Cc1cccnc1)[C@@H]1COC2(C1)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000096220853 222398891 /nfs/dbraw/zinc/39/88/91/222398891.db2.gz DQQCLTKHZWKBNF-QFIPXVFZSA-N 1 1 376.504 3.209 40 30 GGEBMO Cc1cccnc1C[N@@H+]1CCCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585293391 570262649 /nfs/dbraw/zinc/26/26/49/570262649.db2.gz GNDJTSOOMXRPLC-NRFANRHFSA-N 1 1 385.475 3.339 40 30 GGEBMO Cc1cccnc1C[N@H+]1CCCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585293391 570262651 /nfs/dbraw/zinc/26/26/51/570262651.db2.gz GNDJTSOOMXRPLC-NRFANRHFSA-N 1 1 385.475 3.339 40 30 GGEBMO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+](CCO)Cc1ccccc1 ZINC000004028009 570613321 /nfs/dbraw/zinc/61/33/21/570613321.db2.gz VTCCECULTVEOLP-BLLLPLFDSA-N 1 1 399.531 3.008 40 30 GGEBMO COc1ccc(C[NH+]2CCN(c3cc(C#N)cc([N+](=O)[O-])c3C)CC2)cc1OC ZINC000042109644 570886059 /nfs/dbraw/zinc/88/60/59/570886059.db2.gz LQKDHWDTRVYOBH-UHFFFAOYSA-N 1 1 396.447 3.114 40 30 GGEBMO COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)[N@@H+](C)CC3)OCO2 ZINC000005727744 570905097 /nfs/dbraw/zinc/90/50/97/570905097.db2.gz MBZNYRATEUMHTI-BYDDIGFZSA-N 1 1 390.480 3.378 40 30 biogenic GGEBMO C=C(C)Cn1nc(C)c(C[N@H+](CCCN2CCOCC2)Cc2cccnc2)c1C ZINC000013569067 518642359 /nfs/dbraw/zinc/64/23/59/518642359.db2.gz MPHLYPZUSNUCBY-UHFFFAOYSA-N 1 1 397.567 3.196 40 30 GGEBMO C=C(C)Cn1nc(C)c(C[N@@H+](CCCN2CCOCC2)Cc2cccnc2)c1C ZINC000013569067 518642364 /nfs/dbraw/zinc/64/23/64/518642364.db2.gz MPHLYPZUSNUCBY-UHFFFAOYSA-N 1 1 397.567 3.196 40 30 GGEBMO C=C(C)Cn1nc(C)c(CN(CCC[NH+]2CCOCC2)Cc2cccnc2)c1C ZINC000013569067 518642370 /nfs/dbraw/zinc/64/23/70/518642370.db2.gz MPHLYPZUSNUCBY-UHFFFAOYSA-N 1 1 397.567 3.196 40 30 GGEBMO C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@H]2CCC[N@@H+]2CC)CC1 ZINC000019527227 519267083 /nfs/dbraw/zinc/26/70/83/519267083.db2.gz RGWJDQDNWMDRMW-LJQANCHMSA-N 1 1 395.551 3.039 40 30 GGEBMO CCCCC12CN3CC(C[N@@H+](C1)CC3)/C2=N/NC(=S)Nc1cccc(C)c1 ZINC000103548838 519917045 /nfs/dbraw/zinc/91/70/45/519917045.db2.gz BUGNNYISYPCJEN-NMWGTECJSA-N 1 1 385.581 3.075 40 30 GGEBMO C#CCOc1ccccc1C[N@@H+]1CCC[C@@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129339 570282144 /nfs/dbraw/zinc/28/21/44/570282144.db2.gz PKQSVAMWIHZJHN-QGZVFWFLSA-N 1 1 375.476 3.012 40 30 GGEBMO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+](CCO)Cc1ccccc1 ZINC000004028007 570613400 /nfs/dbraw/zinc/61/34/00/570613400.db2.gz VTCCECULTVEOLP-JGELFBEGSA-N 1 1 399.531 3.008 40 30 GGEBMO C[C@H](c1ccccc1)N1C[C@@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104788 570710789 /nfs/dbraw/zinc/71/07/89/570710789.db2.gz TWBLZXWLWKVNCN-DVECYGJZSA-N 1 1 389.499 3.370 40 30 GGEBMO N#Cc1ccc(Nc2nc([C@H]3CCC[N@@H+](Cc4ccncc4)C3)cs2)cn1 ZINC000585294374 570718282 /nfs/dbraw/zinc/71/82/82/570718282.db2.gz DKTSCWKKORTDBF-INIZCTEOSA-N 1 1 376.489 3.350 40 30 GGEBMO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@@H+](Cc4ccncc4)C3)cs2)cn1 ZINC000585294378 570718795 /nfs/dbraw/zinc/71/87/95/570718795.db2.gz DKTSCWKKORTDBF-MRXNPFEDSA-N 1 1 376.489 3.350 40 30 GGEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2C(C)(C)CC)c2ccc(OCC)cc2)CC1 ZINC000019499696 570926805 /nfs/dbraw/zinc/92/68/05/570926805.db2.gz DWYZNLPRSLTJBI-HXUWFJFHSA-N 1 1 398.555 3.110 40 30 GGEBMO CC1=C2[C@H]3OC(=O)[C@H](C[N@H+]4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658062 1399051970 /nfs/dbraw/zinc/05/19/70/1399051970.db2.gz MDMLHUFQOLDZMS-SZGVKKGVSA-N 1 1 377.484 3.458 40 30 biogenic GGEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)Cn3cc(C=O)c4ccccc43)sc2C1 ZINC000408581473 529811802 /nfs/dbraw/zinc/81/18/02/529811802.db2.gz IJZMKISUFJTTNI-UHFFFAOYSA-N 1 1 378.457 3.014 40 30 GGEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)Cn3cc(C=O)c4ccccc43)sc2C1 ZINC000408581473 529811804 /nfs/dbraw/zinc/81/18/04/529811804.db2.gz IJZMKISUFJTTNI-UHFFFAOYSA-N 1 1 378.457 3.014 40 30 GGEBMO O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\N1CC[NH+](Cc2ccccc2)CC1 ZINC000021487213 570296839 /nfs/dbraw/zinc/29/68/39/570296839.db2.gz ZSXCCNPSKDUKSG-UHFFFAOYSA-N 1 1 389.286 3.467 40 30 GGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(OC)cc3)C[C@H]2c2nccs2)C1=O ZINC000306124666 570311892 /nfs/dbraw/zinc/31/18/92/570311892.db2.gz BWBGTHLYOXKUDW-RXVVDRJESA-N 1 1 383.517 3.156 40 30 GGEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccc(OC)cc3)C[C@H]2c2nccs2)C1=O ZINC000306124664 570312007 /nfs/dbraw/zinc/31/20/07/570312007.db2.gz BWBGTHLYOXKUDW-GHTZIAJQSA-N 1 1 383.517 3.156 40 30 GGEBMO C=CCN(C(=O)C[NH+]1CCC(C(=O)NCc2ccccc2)CC1)c1ccccc1 ZINC000016396364 570379567 /nfs/dbraw/zinc/37/95/67/570379567.db2.gz VRXHWTXGVZVJSW-UHFFFAOYSA-N 1 1 391.515 3.234 40 30 GGEBMO C=CCc1cc(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)ccc1OC ZINC000224563427 570419034 /nfs/dbraw/zinc/41/90/34/570419034.db2.gz RCLQPCXQQNKFAD-UHFFFAOYSA-N 1 1 380.488 3.186 40 30 GGEBMO C=CCc1cc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)ccc1OC ZINC000224729099 570429652 /nfs/dbraw/zinc/42/96/52/570429652.db2.gz DYUVQPVSRPOHFX-UHFFFAOYSA-N 1 1 380.488 3.186 40 30 GGEBMO CC1=C2[C@H]3OC(=O)[C@@H](C[N@H+]4CCc5ccccc5C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027198 570907543 /nfs/dbraw/zinc/90/75/43/570907543.db2.gz MDMLHUFQOLDZMS-MWYJAUPDSA-N 1 1 377.484 3.458 40 30 biogenic GGEBMO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](C)CC3)sc2C1 ZINC000023253665 570996601 /nfs/dbraw/zinc/99/66/01/570996601.db2.gz RNGDAADJNJXYLK-HNNXBMFYSA-N 1 1 388.581 3.347 40 30 GGEBMO CC[N@@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)NC(C)(C)C ZINC000008728727 1398845034 /nfs/dbraw/zinc/84/50/34/1398845034.db2.gz JGDWYICBAKQGPW-UHFFFAOYSA-N 1 1 390.553 3.064 40 30 GGEBMO C=CCn1c2cc(C)sc2c2cnn(CC[C@H](C)[NH+]3CCOCC3)c(=O)c21 ZINC000019125988 209171996 /nfs/dbraw/zinc/17/19/96/209171996.db2.gz ZAXCIBCSFFNTDR-AWEZNQCLSA-N 1 1 386.521 3.018 40 30 GGEBMO C=CCn1cc(C[N@H+]2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21 ZINC000019016171 209173572 /nfs/dbraw/zinc/17/35/72/209173572.db2.gz KBPMQBCJUFZKHY-UHFFFAOYSA-N 1 1 389.503 3.069 40 30 GGEBMO C=C(C)Cn1nc(C)c(C[N@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1C ZINC000012121913 209163343 /nfs/dbraw/zinc/16/33/43/209163343.db2.gz AMZNDAOJSZDJIK-UHFFFAOYSA-N 1 1 390.491 3.192 40 30 GGEBMO CC(C)[NH+](CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)C(C)C ZINC000020612393 210352110 /nfs/dbraw/zinc/35/21/10/210352110.db2.gz MJHAVTISRMMQFD-LCDLLCBDSA-N 1 1 392.584 3.222 40 30 GGEBMO COc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3C)CC2)c(OC)c1OC ZINC000025329651 523441238 /nfs/dbraw/zinc/44/12/38/523441238.db2.gz FXRBQLRLVJRRNY-BUVRLJJBSA-N 1 1 397.519 3.481 40 30 GGEBMO CCS(=O)(=O)c1ccc2oc([C@H]3CC[N@H+](Cc4cccc(C#N)c4)C3)nc2c1 ZINC000035446879 560079214 /nfs/dbraw/zinc/07/92/14/560079214.db2.gz ZHRVDFHQNHQOCD-KRWDZBQOSA-N 1 1 395.484 3.483 40 30 biogenic,in-vitro GGEBMO CCS(=O)(=O)c1ccc2oc([C@H]3CC[N@@H+](Cc4cccc(C#N)c4)C3)nc2c1 ZINC000035446879 560079215 /nfs/dbraw/zinc/07/92/15/560079215.db2.gz ZHRVDFHQNHQOCD-KRWDZBQOSA-N 1 1 395.484 3.483 40 30 biogenic,in-vitro GGEBMO CC(C)[NH+](CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)C(C)C ZINC000022457698 570347158 /nfs/dbraw/zinc/34/71/58/570347158.db2.gz MJHAVTISRMMQFD-NGJIECEZSA-N 1 1 392.584 3.222 40 30 GGEBMO C[C@@H](c1ccccc1)N1C[C@@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104787 570710853 /nfs/dbraw/zinc/71/08/53/570710853.db2.gz TWBLZXWLWKVNCN-CYFREDJKSA-N 1 1 389.499 3.370 40 30 GGEBMO CCOC(=O)[C@@H]1CCC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000007436811 570843366 /nfs/dbraw/zinc/84/33/66/570843366.db2.gz CSHNGKOMAPCEDA-CQSZACIVSA-N 1 1 389.521 3.102 40 30 GGEBMO COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)[N@@H+](C)CC3)OCO2 ZINC000005727748 570905579 /nfs/dbraw/zinc/90/55/79/570905579.db2.gz MBZNYRATEUMHTI-PDXNLLJWSA-N 1 1 390.480 3.378 40 30 biogenic GGEBMO COc1c2c(cc3c1[C@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)[N@@H+](C)CC3)OCO2 ZINC000005727745 570905586 /nfs/dbraw/zinc/90/55/86/570905586.db2.gz MBZNYRATEUMHTI-MOVLOHFLSA-N 1 1 390.480 3.378 40 30 biogenic GGEBMO COc1cccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N/O)c1 ZINC000020111740 570941193 /nfs/dbraw/zinc/94/11/93/570941193.db2.gz JRQDNYRAOVPLFL-JMMZKRSASA-N 1 1 384.432 3.230 40 30 GGEBMO N#Cc1ccc(CN2CCC[N@H+](CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000025933972 571002293 /nfs/dbraw/zinc/00/22/93/571002293.db2.gz YAPSUJZHAQEIDG-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO N#Cc1ccc(C[N@H+]2CCCN(CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000025933972 571002295 /nfs/dbraw/zinc/00/22/95/571002295.db2.gz YAPSUJZHAQEIDG-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO N#Cc1ccc(C[N@@H+]2CCCN(CCC(=O)Nc3ccccc3F)CC2)cc1 ZINC000025933972 571002298 /nfs/dbraw/zinc/00/22/98/571002298.db2.gz YAPSUJZHAQEIDG-UHFFFAOYSA-N 1 1 380.467 3.234 40 30 GGEBMO C=CCc1cc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OC ZINC000019291454 212105023 /nfs/dbraw/zinc/10/50/23/212105023.db2.gz WXYSUVGZOLCSMW-LIMIJEPZSA-N 1 1 397.519 3.180 40 30 GGEBMO C=CCn1c2cc(C)sc2c2cnn(CC[C@@H](C)[NH+]3CCOCC3)c(=O)c21 ZINC000019125992 212104677 /nfs/dbraw/zinc/10/46/77/212104677.db2.gz ZAXCIBCSFFNTDR-CQSZACIVSA-N 1 1 386.521 3.018 40 30 GGEBMO C=CCOc1ccccc1C[N@H+]1CCc2c(nc(N3CCC(C)CC3)[nH]c2=O)C1 ZINC000019496968 519069782 /nfs/dbraw/zinc/06/97/82/519069782.db2.gz ZWRQVZNAIFQEHQ-UHFFFAOYSA-N 1 1 394.519 3.129 40 30 GGEBMO C=CCOc1ccccc1C[N@@H+]1CCc2c(nc(N3CCC(C)CC3)[nH]c2=O)C1 ZINC000019496968 519069792 /nfs/dbraw/zinc/06/97/92/519069792.db2.gz ZWRQVZNAIFQEHQ-UHFFFAOYSA-N 1 1 394.519 3.129 40 30 GGEBMO C=CCn1nc(C)c(-c2cc(C(=O)NCC[N@H+](C)C3CCCCC3)[nH]n2)c1C ZINC000019578220 519289894 /nfs/dbraw/zinc/28/98/94/519289894.db2.gz PVVUAHFJTAXBLS-UHFFFAOYSA-N 1 1 384.528 3.070 40 30 GGEBMO C=CCn1ncc(CN2CCC3(CC2)Nc2ccccc2C2=[NH+]CCCN23)c1C ZINC000072342671 519291946 /nfs/dbraw/zinc/29/19/46/519291946.db2.gz QEGPFGXHQOFZMN-UHFFFAOYSA-N 1 1 390.535 3.248 40 30 GGEBMO N#Cc1ccc(Nc2nc([C@H]3CCC[N@@H+](Cc4ccccn4)C3)cs2)cn1 ZINC000585295288 570275225 /nfs/dbraw/zinc/27/52/25/570275225.db2.gz TUESRDCVJVXNSG-HNNXBMFYSA-N 1 1 376.489 3.350 40 30 GGEBMO C#CCOc1ccccc1C[N@@H+]1CCC[C@H](c2cc(N)n3nc(C)cc3n2)C1 ZINC000019129343 570282111 /nfs/dbraw/zinc/28/21/11/570282111.db2.gz PKQSVAMWIHZJHN-KRWDZBQOSA-N 1 1 375.476 3.012 40 30 GGEBMO C=CCN1CC[C@@]2(C[N@@H+](Cc3ccc(OC)cc3)C[C@@H]2c2nccs2)C1=O ZINC000306124665 570311782 /nfs/dbraw/zinc/31/17/82/570311782.db2.gz BWBGTHLYOXKUDW-NQIIRXRSSA-N 1 1 383.517 3.156 40 30 GGEBMO CC(C)[NH+](CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)C(C)C ZINC000022457694 570347107 /nfs/dbraw/zinc/34/71/07/570347107.db2.gz MJHAVTISRMMQFD-XPRTXTSQSA-N 1 1 392.584 3.222 40 30 GGEBMO N#Cc1ccc(C[N@H+]2CCCN(Cc3nc(-c4cccs4)no3)CC2)cc1 ZINC000024244406 570482611 /nfs/dbraw/zinc/48/26/11/570482611.db2.gz XUKCNZFBJUYAPK-UHFFFAOYSA-N 1 1 379.489 3.378 40 30 GGEBMO Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)nc1 ZINC000585294574 570717333 /nfs/dbraw/zinc/71/73/33/570717333.db2.gz RYOKGYPXAAVIPP-OAQYLSRUSA-N 1 1 385.475 3.339 40 30 GGEBMO Cc1ccc(C[N@H+]2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)nc1 ZINC000585294574 570717335 /nfs/dbraw/zinc/71/73/35/570717335.db2.gz RYOKGYPXAAVIPP-OAQYLSRUSA-N 1 1 385.475 3.339 40 30 GGEBMO C=CC[NH+]1CCN([C@H](c2nnnn2C(C)(C)CC)c2ccc(OCC)cc2)CC1 ZINC000019499697 570926768 /nfs/dbraw/zinc/92/67/68/570926768.db2.gz DWYZNLPRSLTJBI-FQEVSTJZSA-N 1 1 398.555 3.110 40 30 GGEBMO C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccc(C)cc2)CC1 ZINC000020121613 570941578 /nfs/dbraw/zinc/94/15/78/570941578.db2.gz MGZSYORKHMOBCM-OAQYLSRUSA-N 1 1 380.540 3.380 40 30 GGEBMO