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)[NH2+]Nc1ccccc1 ZINC000104102308 441189758 /nfs/dbraw/zinc/18/97/58/441189758.db2.gz IKUNLGFTFBMATL-LEYXQJBTSA-N 1 0 328.372 1.267 40 30 EDEBRO COCCN1C[C@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104446 448687116 /nfs/dbraw/zinc/68/71/16/448687116.db2.gz NGMAQPVGKMTAJZ-LJQANCHMSA-N 1 0 343.427 1.256 40 30 EDEBRO C=CC[NH2+]Cc1cc(Br)c(OCC(N)=O)c(OC)c1 ZINC000008469997 441093034 /nfs/dbraw/zinc/09/30/34/441093034.db2.gz GQKIPMABCLKIAE-UHFFFAOYSA-N 1 0 329.194 1.597 40 30 EDEBRO C[NH+](C)CC(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000247984134 442876151 /nfs/dbraw/zinc/87/61/51/442876151.db2.gz KENCVHNEWMHZJC-INIZCTEOSA-N 1 0 339.399 1.106 40 30 EDEBRO O=C(C[n+]1ccncc1)c1ccc(I)cc1 ZINC000001666999 440849378 /nfs/dbraw/zinc/84/93/78/440849378.db2.gz BKZSSCPRMVCEEO-UHFFFAOYSA-N 1 0 325.129 1.857 40 30 EDEBRO COc1ccc(N2CC[NH+](C[C@@H](O)COC(C)(C)C#N)CC2)cc1 ZINC000027534003 524426387 /nfs/dbraw/zinc/42/63/87/524426387.db2.gz QRUXXCJKGOWMAQ-MRXNPFEDSA-N 1 0 333.432 1.497 40 30 EDEBRO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC#N)CCN3C)cc1 ZINC000096050088 441998478 /nfs/dbraw/zinc/99/84/78/441998478.db2.gz IEMUBCIHVMRNQO-UHFFFAOYSA-N 1 0 342.443 1.327 40 30 EDEBRO C=CCN1CC2(CC[NH+](Cc3cccnc3OC)CC2)OCC1=O ZINC000096201372 442076600 /nfs/dbraw/zinc/07/66/00/442076600.db2.gz CNUIEIVGIPYBFD-UHFFFAOYSA-N 1 0 331.416 1.470 40 30 EDEBRO C=CCN1CC2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)OCC1=O ZINC000096201370 442076225 /nfs/dbraw/zinc/07/62/25/442076225.db2.gz YMCVMOXUTARPJU-UHFFFAOYSA-N 1 0 344.411 1.795 40 30 EDEBRO N#Cc1cccc(C[N@H+]2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)c1 ZINC000096183640 442057460 /nfs/dbraw/zinc/05/74/60/442057460.db2.gz DUBXXFJPGYSRSP-OKZBNKHCSA-N 1 0 341.411 1.149 40 30 EDEBRO C[NH+]1CCC(N=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 ZINC000006625667 441002263 /nfs/dbraw/zinc/00/22/63/441002263.db2.gz ZIEFGGWIAQTTST-UHFFFAOYSA-N 1 0 344.467 1.566 40 30 EDEBRO CCOC(=O)C(=CNS(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 ZINC000017105841 441236806 /nfs/dbraw/zinc/23/68/06/441236806.db2.gz UFSRRAFULLCTEZ-APVMCDBPSA-N 1 0 347.416 1.846 40 30 EDEBRO N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@H]2O)c1 ZINC000077264079 441743164 /nfs/dbraw/zinc/74/31/64/441743164.db2.gz DJIACLKOGJFVFJ-KURKYZTESA-N 1 0 343.427 1.083 40 30 biogenic,in-vitro EDEBRO C=CC[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000035395175 441604140 /nfs/dbraw/zinc/60/41/40/441604140.db2.gz UZHSEJADLWPNLE-JEDBISTDSA-N 1 0 327.380 1.301 40 30 EDEBRO N#Cc1cccc(C[N@@H+]2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1 ZINC000096185806 442061127 /nfs/dbraw/zinc/06/11/27/442061127.db2.gz ICWLHNQMQCMTRB-GBESFXJTSA-N 1 0 327.428 1.622 40 30 EDEBRO C=CCOc1ccc(NC(=O)C(=O)NC[C@H]2CCC[N@H+]2CC)cc1 ZINC000408709123 447678035 /nfs/dbraw/zinc/67/80/35/447678035.db2.gz OSDDZLUUUARLTN-OAHLLOKOSA-N 1 0 331.416 1.790 40 30 EDEBRO CN1CC[NH+]([C@H]2COC3(C2)CCN(c2ccc(C#N)cc2)CC3)CC1 ZINC000096074166 277111987 /nfs/dbraw/zinc/11/19/87/277111987.db2.gz DYVQYTCCGCGKCP-LJQANCHMSA-N 1 0 340.471 1.934 40 30 EDEBRO COCC[N@@H+]1C[C@@H](C)[C@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096202378 442078705 /nfs/dbraw/zinc/07/87/05/442078705.db2.gz LERFXFQUKOFQBM-XLIONFOSSA-N 1 0 343.471 1.975 40 30 EDEBRO C=CCOc1c(Cl)cc(CNCC[NH2+]C[C@H](C)O)cc1OC ZINC000022076680 212276680 /nfs/dbraw/zinc/27/66/80/212276680.db2.gz RJJOPESNYFHVOI-LBPRGKRZSA-N 1 0 328.840 1.973 40 30 EDEBRO O=S1(=O)CC[C@@H]([NH2+]CC/N=C/c2ccc(Br)cc2)C1 ZINC000005893771 440972817 /nfs/dbraw/zinc/97/28/17/440972817.db2.gz XHJZWNOHDSANQM-GULXKOIASA-N 1 0 345.262 1.645 40 30 EDEBRO C=CCN1CCN(C(C)C)C(=O)[C@@]12CC[N@H+](Cc1cncn1C)C2 ZINC000096229618 442097677 /nfs/dbraw/zinc/09/76/77/442097677.db2.gz YIWFPTYJQYEZKJ-SFHVURJKSA-N 1 0 331.464 1.103 40 30 EDEBRO CN(C)c1ccc(/C=N/NC(=S)N[C@H]2C[NH+]3CCC2CC3)cc1 ZINC000001657147 282280737 /nfs/dbraw/zinc/28/07/37/282280737.db2.gz LSIKPZPOJVHLHG-GYKGCMEESA-N 1 0 331.489 1.645 40 30 EDEBRO CCC[C@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1([NH3+])NC2=O ZINC000102678123 219220928 /nfs/dbraw/zinc/22/09/28/219220928.db2.gz ULEFGRQKGOPQAF-JHDROBOHSA-N 1 0 333.395 1.919 40 30 EDEBRO N#Cc1cc(N)ccc1N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000020135209 441262073 /nfs/dbraw/zinc/26/20/73/441262073.db2.gz JLRVKXKUUQDAES-UHFFFAOYSA-N 1 0 327.432 1.451 40 30 EDEBRO C=CC[N+]1(CC(=O)NCc2ccc(NC(C)=O)cc2)CCOCC1 ZINC000003136151 440889005 /nfs/dbraw/zinc/88/90/05/440889005.db2.gz RTYXBVJFMWBTKT-UHFFFAOYSA-O 1 0 332.424 1.294 40 30 EDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2C1 ZINC000096249647 442102413 /nfs/dbraw/zinc/10/24/13/442102413.db2.gz BKCFRROXXSPGSG-SJLPKXTDSA-N 1 0 330.428 1.801 40 30 EDEBRO CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000019972739 524034879 /nfs/dbraw/zinc/03/48/79/524034879.db2.gz OLEREBSNYDHQJC-MRXNPFEDSA-N 1 0 332.400 1.115 40 30 EDEBRO CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC[N@H+]1CC=CCC1 ZINC000329088772 539405113 /nfs/dbraw/zinc/40/51/13/539405113.db2.gz ICTGSHHCHGWOHZ-AWEZNQCLSA-N 1 0 329.466 1.409 40 30 EDEBRO Cc1sc(NC(=O)CSc2nc(N)cc(N)[nH+]2)c(C#N)c1C ZINC000004126463 210128335 /nfs/dbraw/zinc/12/83/35/210128335.db2.gz NAZMQEVBLHJZJN-UHFFFAOYSA-N 1 0 334.430 1.922 40 30 EDEBRO C[NH+](C)CCN1C(=O)CCC12CCN(c1ccc(C#N)cn1)CC2 ZINC000096228035 442095206 /nfs/dbraw/zinc/09/52/06/442095206.db2.gz AVZPXBXACQDEHB-UHFFFAOYSA-N 1 0 327.432 1.476 40 30 EDEBRO CC12CN3CC(C[N@H+](C1)CC3)/C2=N/N=C/c1ccc2c(c1)OCO2 ZINC000102478082 219206283 /nfs/dbraw/zinc/20/62/83/219206283.db2.gz NVIZDVREVRFTJZ-CONHBWIPSA-N 1 0 326.400 1.458 40 30 EDEBRO COCCn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000225872276 242068061 /nfs/dbraw/zinc/06/80/61/242068061.db2.gz WNIZPLKWIWWVHK-UHFFFAOYSA-N 1 0 339.443 1.911 40 30 EDEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1Cl ZINC000015080860 441195168 /nfs/dbraw/zinc/19/51/68/441195168.db2.gz GAFPGLXRSRYASC-AWEZNQCLSA-N 1 0 338.791 1.206 40 30 EDEBRO CN1CCN(CC#N)C(=O)C12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000096050087 441998743 /nfs/dbraw/zinc/99/87/43/441998743.db2.gz KRLHWWCJCQEFKV-UHFFFAOYSA-N 1 0 330.407 1.458 40 30 EDEBRO COc1cccc(C(=O)[C@@H](C)[n+]2cc([N+](=O)[O-])n(CCO)c2C)c1 ZINC000054362863 214234165 /nfs/dbraw/zinc/23/41/65/214234165.db2.gz AGPYPKVCAKNKND-LLVKDONJSA-N 1 0 334.352 1.437 40 30 EDEBRO Cn1cc(-c2nnn3c2CO[C@H](C[NH2+]Cc2cccc(C#N)c2)C3)cn1 ZINC000096199174 442073012 /nfs/dbraw/zinc/07/30/12/442073012.db2.gz DDRBPZAFHFSWSN-MRXNPFEDSA-N 1 0 349.398 1.239 40 30 EDEBRO COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020507088 212141445 /nfs/dbraw/zinc/14/14/45/212141445.db2.gz HFNPHXMUVPTWOO-MRXNPFEDSA-N 1 0 332.400 1.931 40 30 EDEBRO N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](C4CCOCC4)C[C@@H]23)nc1 ZINC000306129225 444285724 /nfs/dbraw/zinc/28/57/24/444285724.db2.gz HXXHPMJXDYOSBE-SZMVWBNQSA-N 1 0 343.427 1.848 40 30 EDEBRO C[N@@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 ZINC000585093974 448677080 /nfs/dbraw/zinc/67/70/80/448677080.db2.gz VNPGUAKZIRFDSS-GOSISDBHSA-N 1 0 349.438 1.933 40 30 EDEBRO COc1ccc(N2CC[NH+](C[C@H](O)COC(C)(C)C#N)CC2)cc1 ZINC000027534005 524425780 /nfs/dbraw/zinc/42/57/80/524425780.db2.gz QRUXXCJKGOWMAQ-INIZCTEOSA-N 1 0 333.432 1.497 40 30 EDEBRO C#CC[N+]1(C)[C@@H]2C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000004371198 210182282 /nfs/dbraw/zinc/18/22/82/210182282.db2.gz JQICIHDXPAIITB-NTYQCNEESA-N 1 0 344.431 1.050 40 30 EDEBRO CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCC[N@H+]1CC=CCC1 ZINC000329088773 539405255 /nfs/dbraw/zinc/40/52/55/539405255.db2.gz ICTGSHHCHGWOHZ-CQSZACIVSA-N 1 0 329.466 1.409 40 30 EDEBRO COc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)c(OC)c1 ZINC000020503610 212141436 /nfs/dbraw/zinc/14/14/36/212141436.db2.gz JYBCEFRWPQANDN-UHFFFAOYSA-N 1 0 342.359 1.220 40 30 EDEBRO C=CCN1CC[C@]2(C[N@H+](CC(=O)N(C)C)C[C@H]2c2ccccc2)C1=O ZINC000096201899 442077892 /nfs/dbraw/zinc/07/78/92/442077892.db2.gz ZTTQXRVNSBLSMP-FXAWDEMLSA-N 1 0 341.455 1.579 40 30 EDEBRO Cn1nccc1-c1nnn2c1CO[C@H](C[NH2+]Cc1cccc(C#N)c1)C2 ZINC000096199222 442072635 /nfs/dbraw/zinc/07/26/35/442072635.db2.gz SBMLLLQJUYTOKH-OAHLLOKOSA-N 1 0 349.398 1.239 40 30 EDEBRO N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(n3cccn3)CC2)cc1 ZINC000304007612 268179190 /nfs/dbraw/zinc/17/91/90/268179190.db2.gz TXBPPCNKFNRGMI-QGZVFWFLSA-N 1 0 326.400 1.832 40 30 EDEBRO C[NH+](C)C[C@H]1CC[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 ZINC000096063335 442010870 /nfs/dbraw/zinc/01/08/70/442010870.db2.gz TXOJUEXOCOWUDK-MJGOQNOKSA-N 1 0 343.427 1.510 40 30 EDEBRO COCCN1C[C@@]2(CC1=O)COCC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000585104445 448686157 /nfs/dbraw/zinc/68/61/57/448686157.db2.gz NGMAQPVGKMTAJZ-IBGZPJMESA-N 1 0 343.427 1.256 40 30 EDEBRO CCOC(=O)C=C(N)[NH2+]Nc1ccc(Br)cc1[N+](=O)[O-] ZINC000016682251 441230574 /nfs/dbraw/zinc/23/05/74/441230574.db2.gz WNACJGFKZRSILD-UHFFFAOYSA-N 1 0 345.153 1.995 40 30 EDEBRO Cn1cc(C[N@@H+]2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)cn1 ZINC000096238884 442098640 /nfs/dbraw/zinc/09/86/40/442098640.db2.gz URYLGGRWPPNTEA-LJQANCHMSA-N 1 0 335.411 1.921 40 30 EDEBRO Cn1cc(C[N@@H+]2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1 ZINC000096109094 442034531 /nfs/dbraw/zinc/03/45/31/442034531.db2.gz YBBCRWQHIKXKAR-AEFFLSMTSA-N 1 0 339.399 1.214 40 30 EDEBRO CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1cccc(F)c1 ZINC000019923237 212084793 /nfs/dbraw/zinc/08/47/93/212084793.db2.gz KYAZYNGYCBDATG-HNNXBMFYSA-N 1 0 336.363 1.082 40 30 EDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1 ZINC000096249633 442103586 /nfs/dbraw/zinc/10/35/86/442103586.db2.gz XEWFJSBFCHHWLU-ZIAGYGMSSA-N 1 0 342.486 1.646 40 30 EDEBRO C=CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCC[N@H+]2CC)cc1 ZINC000408709120 447677809 /nfs/dbraw/zinc/67/78/09/447677809.db2.gz OSDDZLUUUARLTN-HNNXBMFYSA-N 1 0 331.416 1.790 40 30 EDEBRO Cn1cc(-c2nnn3c2CO[C@@H](C[NH2+]Cc2cccc(C#N)c2)C3)cn1 ZINC000096199173 442072590 /nfs/dbraw/zinc/07/25/90/442072590.db2.gz DDRBPZAFHFSWSN-INIZCTEOSA-N 1 0 349.398 1.239 40 30 EDEBRO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)cc2)n1 ZINC000020503064 520904500 /nfs/dbraw/zinc/90/45/00/520904500.db2.gz NSCLTERDFKSZIW-UHFFFAOYSA-N 1 0 329.360 1.242 40 30 EDEBRO C[N+]1(C[C@H]2CN(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 ZINC000001684402 440850184 /nfs/dbraw/zinc/85/01/84/440850184.db2.gz YTIZWEPUEYDIFT-BPKVKKHESA-N 1 0 337.356 1.973 40 30 EDEBRO COc1ccc([C@H]2[C@H](C)[C@@]3([NH3+])NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686545 219222721 /nfs/dbraw/zinc/22/27/21/219222721.db2.gz WACMRRYCGGTTAP-CNAHBDDSSA-N 1 0 349.394 1.393 40 30 EDEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(C(C)C)cc1 ZINC000019972734 212092469 /nfs/dbraw/zinc/09/24/69/212092469.db2.gz GWRIBZJKASZGJL-KRWDZBQOSA-N 1 0 346.427 1.676 40 30 EDEBRO Cn1cc(C#N)c(NC(=O)[C@@H]2C[N@@H+](C(C)(C)C)C[C@H]2C(F)(F)F)n1 ZINC000410542745 447694569 /nfs/dbraw/zinc/69/45/69/447694569.db2.gz RPBZAXYFJHZRDD-GHMZBOCLSA-N 1 0 343.353 2.139 40 30 EDEBRO C[N@@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(c1ncccn1)C2 ZINC000585093719 448675296 /nfs/dbraw/zinc/67/52/96/448675296.db2.gz AEBMYMJAPCIHIY-OAHLLOKOSA-N 1 0 336.399 1.333 40 30 EDEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1Cl ZINC000015080858 203275404 /nfs/dbraw/zinc/27/54/04/203275404.db2.gz GAFPGLXRSRYASC-CQSZACIVSA-N 1 0 338.791 1.206 40 30 EDEBRO Cc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC#N)CCN3C)s1 ZINC000096230114 280813159 /nfs/dbraw/zinc/81/31/59/280813159.db2.gz OZWMZFHIUCXTQB-UHFFFAOYSA-N 1 0 332.473 1.689 40 30 EDEBRO COc1ccc([C@H]2[C@@H](C)[C@@]3([NH3+])NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686537 295252442 /nfs/dbraw/zinc/25/24/42/295252442.db2.gz WACMRRYCGGTTAP-GZDPUBOHSA-N 1 0 349.394 1.393 40 30 EDEBRO C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1 ZINC000020503925 560093644 /nfs/dbraw/zinc/09/36/44/560093644.db2.gz JYXJODRFZNJPKW-GBESFXJTSA-N 1 0 325.456 1.692 40 30 biogenic,in-vitro EDEBRO COc1ccccc1N1CCN(C(=O)C[n+]2ccc(C)cc2)CC1 ZINC000035291285 537065861 /nfs/dbraw/zinc/06/58/61/537065861.db2.gz FBZNTWBJYHZQQH-UHFFFAOYSA-N 1 0 326.420 1.640 40 30 EDEBRO C#CC[N+]1(C)[C@H]2C[C@@H](O)[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000001297688 440840986 /nfs/dbraw/zinc/84/09/86/440840986.db2.gz JQICIHDXPAIITB-WWUFZBEHSA-N 1 0 344.431 1.050 40 30 EDEBRO COCC[N@@H+]1CC[C@@]2(C1)COCCN(Cc1cccc(C#N)c1)C2 ZINC000096201978 442077265 /nfs/dbraw/zinc/07/72/65/442077265.db2.gz IGVIDTUKIBIGGS-IBGZPJMESA-N 1 0 329.444 1.729 40 30 EDEBRO Cn1cc(C[N@@H+]2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)cn1 ZINC000096238835 442098476 /nfs/dbraw/zinc/09/84/76/442098476.db2.gz FCAVEEGJFLSIHY-IBGZPJMESA-N 1 0 335.411 1.921 40 30 EDEBRO CC/N=C1/O[C@@]2(CN1C)CN(C(=O)/C=C/c1ccccc1)CC[C@@H]2O ZINC000257204557 443124086 /nfs/dbraw/zinc/12/40/86/443124086.db2.gz AVDVRAAGBQTTAX-JIESXSRHSA-N 1 0 343.427 1.370 40 30 EDEBRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O ZINC000514289421 448161028 /nfs/dbraw/zinc/16/10/28/448161028.db2.gz SQDOESHAQWRMIA-YESZJQIVSA-N 1 0 331.416 1.148 40 30 biogenic,in-vitro EDEBRO COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2[NH2+]Cc2cccc(C#N)c2)cc1 ZINC000077261900 202391287 /nfs/dbraw/zinc/39/12/87/202391287.db2.gz IEESMOYGDCRYEY-UAFMIMERSA-N 1 0 338.407 1.934 40 30 biogenic,in-vitro EDEBRO CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccc(F)cc1 ZINC000020026945 212094395 /nfs/dbraw/zinc/09/43/95/212094395.db2.gz GUHLRQZKXIIRIC-HNNXBMFYSA-N 1 0 336.363 1.082 40 30 EDEBRO N#Cc1cccc(C[N@H+]2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)c1 ZINC000108526017 204265943 /nfs/dbraw/zinc/26/59/43/204265943.db2.gz FSRFPMDAUGTHJI-UHFFFAOYSA-N 1 0 345.468 1.995 40 30 EDEBRO C[N+]1(C[C@H]2CN(/N=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)CCCCC1 ZINC000017313404 441241196 /nfs/dbraw/zinc/24/11/96/441241196.db2.gz YTIZWEPUEYDIFT-WPBJZHHJSA-N 1 0 337.356 1.973 40 30 EDEBRO COc1ccc([C@@H]2[C@H](C)[C@@]3([NH3+])NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686549 219222759 /nfs/dbraw/zinc/22/27/59/219222759.db2.gz WACMRRYCGGTTAP-RZQRQKDHSA-N 1 0 349.394 1.393 40 30 EDEBRO CCOc1ccc(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1 ZINC000020503585 212141426 /nfs/dbraw/zinc/14/14/26/212141426.db2.gz GGNYHUXVVNAXJF-UHFFFAOYSA-N 1 0 326.360 1.601 40 30 EDEBRO C=CC[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000000391802 440818817 /nfs/dbraw/zinc/81/88/17/440818817.db2.gz UZHSEJADLWPNLE-PIKADFDJSA-N 1 0 327.380 1.301 40 30 EDEBRO COc1ccc(C)cc1NC(=[NH2+])Nc1nc(C)c(CC#N)c(=O)[nH]1 ZINC000020555617 212146653 /nfs/dbraw/zinc/14/66/53/212146653.db2.gz URRUAMWCENQCRL-UHFFFAOYSA-N 1 0 326.360 1.520 40 30 EDEBRO COc1ccc(OC)c(NC(=[NH2+])Nc2nc(C)c(CC#N)c(=O)[nH]2)c1 ZINC000020555614 212146809 /nfs/dbraw/zinc/14/68/09/212146809.db2.gz DJFHXSNLTZJSBI-UHFFFAOYSA-N 1 0 342.359 1.220 40 30 EDEBRO C=CC[N@H+]1CCOC[C@@]2(CN(Cc3ccc(OC)cc3)CCO2)C1 ZINC000096049794 441998756 /nfs/dbraw/zinc/99/87/56/441998756.db2.gz MDYXREDQPJRPHY-IBGZPJMESA-N 1 0 332.444 1.784 40 30 EDEBRO Cc1cc(C)nc(NC(=[NH2+])N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)n1 ZINC000135860312 534131040 /nfs/dbraw/zinc/13/10/40/534131040.db2.gz WHMYZWIFHZKVFY-UONOGXRCSA-N 1 0 338.415 1.321 40 30 EDEBRO C[n+]1ccc(C(=O)NCC[N@@H+](C)Cc2ccccc2)cc1/C=N/[O-] ZINC000019913394 441260890 /nfs/dbraw/zinc/26/08/90/441260890.db2.gz VOLNNHJVIIAERN-UHFFFAOYSA-O 1 0 327.408 1.181 40 30 EDEBRO C[N@@H+]1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]21 ZINC000096185608 442059247 /nfs/dbraw/zinc/05/92/47/442059247.db2.gz POJHJIMOXVHIJY-QYZOEREBSA-N 1 0 336.443 1.745 40 30 EDEBRO COc1ccc(Cl)cc1NC(=[NH2+])Nc1nc(C)c(CC#N)c(=O)[nH]1 ZINC000020555620 212146752 /nfs/dbraw/zinc/14/67/52/212146752.db2.gz VXAUMZAUVONNGN-UHFFFAOYSA-N 1 0 346.778 1.865 40 30 EDEBRO CN(C)C(=O)C[N@@H+]1CCC[C@@]2(CCN(c3ccc(C#N)cn3)C2)C1 ZINC000096215362 442087675 /nfs/dbraw/zinc/08/76/75/442087675.db2.gz JMEPWYGIWWHDIN-GOSISDBHSA-N 1 0 327.432 1.334 40 30 EDEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000028295233 441429699 /nfs/dbraw/zinc/42/96/99/441429699.db2.gz JKAMAVYIKPAFNL-KRWDZBQOSA-N 1 0 346.471 1.997 40 30 EDEBRO C[NH+](C)CC(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 ZINC000247984138 442876779 /nfs/dbraw/zinc/87/67/79/442876779.db2.gz KENCVHNEWMHZJC-MRXNPFEDSA-N 1 0 339.399 1.106 40 30 EDEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000028295232 441429444 /nfs/dbraw/zinc/42/94/44/441429444.db2.gz JKAMAVYIKPAFNL-QGZVFWFLSA-N 1 0 346.471 1.997 40 30 EDEBRO C=CC[N@H+]1CCOC[C@]2(CN(Cc3ccc(OC)cc3)CCO2)C1 ZINC000096049793 441998332 /nfs/dbraw/zinc/99/83/32/441998332.db2.gz MDYXREDQPJRPHY-LJQANCHMSA-N 1 0 332.444 1.784 40 30 EDEBRO CC(=NNC(N)=S)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)[N+]1=O ZINC000007813284 441070100 /nfs/dbraw/zinc/07/01/00/441070100.db2.gz CEECGSWRBOXOBZ-MGMWDDNKSA-N 1 0 341.462 1.456 40 30 EDEBRO S=C(N/N=C\c1ccc2c(c1)OCO2)N[C@@H]1C[NH+]2CCC1CC2 ZINC000033794518 441597078 /nfs/dbraw/zinc/59/70/78/441597078.db2.gz BPEIIYDBRUQBAO-RSQQOUAVSA-N 1 0 332.429 1.308 40 30 EDEBRO COCCNC(=O)[C@H]1C[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096183616 442058028 /nfs/dbraw/zinc/05/80/28/442058028.db2.gz FFJHLGBXTZIKPN-YESZJQIVSA-N 1 0 329.400 1.053 40 30 EDEBRO C[NH+](C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 ZINC000096186218 442061149 /nfs/dbraw/zinc/06/11/49/442061149.db2.gz ITSABUKCJWQATJ-IAGOWNOFSA-N 1 0 340.427 1.325 40 30 EDEBRO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020507086 212141779 /nfs/dbraw/zinc/14/17/79/212141779.db2.gz HFNPHXMUVPTWOO-INIZCTEOSA-N 1 0 332.400 1.931 40 30 EDEBRO CN(C)/C=C(\C=[N+](C)C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000105596122 441260753 /nfs/dbraw/zinc/26/07/53/441260753.db2.gz ILHXRLVSEQTRTG-UHFFFAOYSA-N 1 0 338.300 1.657 40 30 EDEBRO C[NH+](C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 ZINC000096063332 442010760 /nfs/dbraw/zinc/01/07/60/442010760.db2.gz TXOJUEXOCOWUDK-PKOBYXMFSA-N 1 0 343.427 1.510 40 30 EDEBRO CCOC(=O)C=C(N)[NH2+]Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016682244 441230374 /nfs/dbraw/zinc/23/03/74/441230374.db2.gz FEGJOYQQIOSDIX-UHFFFAOYSA-N 1 0 345.699 1.794 40 30 EDEBRO COc1ccccc1OCCNC(=[NH2+])Nc1ccc([N+](=O)[O-])cn1 ZINC000225235668 485814915 /nfs/dbraw/zinc/81/49/15/485814915.db2.gz UULCNBUWPNPSJC-UHFFFAOYSA-N 1 0 331.332 1.804 40 30 EDEBRO C#CC[N+]1(C)[C@H]2C[C@@H](O)[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000004026085 210103037 /nfs/dbraw/zinc/10/30/37/210103037.db2.gz JQICIHDXPAIITB-MAEFDGDISA-N 1 0 344.431 1.050 40 30 EDEBRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000329424779 444575117 /nfs/dbraw/zinc/57/51/17/444575117.db2.gz GORFUKMZFZTXGJ-LSDHHAIUSA-N 1 0 335.452 1.614 40 30 EDEBRO N#Cc1cccc(C[N@H+]2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)c1 ZINC000108527587 441460627 /nfs/dbraw/zinc/46/06/27/441460627.db2.gz MXRVJKSTMWFAOE-RCCFBDPRSA-N 1 0 341.411 1.702 40 30 EDEBRO N#Cc1cccc(C[N@H+]2CC[C@@H]3O[C@@H](C(=O)N4CCCC4)C[C@@H]32)c1 ZINC000096183626 442057498 /nfs/dbraw/zinc/05/74/98/442057498.db2.gz FHPBIRMJRPBYRW-OKZBNKHCSA-N 1 0 325.412 1.912 40 30 EDEBRO CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2[N@@H+]1C ZINC000096185558 442059407 /nfs/dbraw/zinc/05/94/07/442059407.db2.gz AWXBDDROOKKSRL-SQNIBIBYSA-N 1 0 326.444 1.655 40 30 EDEBRO CCOC(=O)C(=CNS(=O)(=O)c1ccc(C)cc1)[n+]1ccccc1 ZINC000104197416 219360023 /nfs/dbraw/zinc/36/00/23/219360023.db2.gz UFSRRAFULLCTEZ-OKSBFYSISA-N 1 0 347.416 1.846 40 30 EDEBRO C=CC[N@@H+]1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1 ZINC000096249637 442103612 /nfs/dbraw/zinc/10/36/12/442103612.db2.gz PQFLSVNKFZEEAK-IAGOWNOFSA-N 1 0 330.432 1.500 40 30 EDEBRO C[N@@H+]1C[C@@H](COc2ccc(C#N)cn2)CC12CN(Cc1cccnc1)C2 ZINC000585093975 448678160 /nfs/dbraw/zinc/67/81/60/448678160.db2.gz VNPGUAKZIRFDSS-SFHVURJKSA-N 1 0 349.438 1.933 40 30 EDEBRO N#Cc1ccc(O[C@H]2Cn3nccc3C[N@@H+](C3CCOCC3)C2)nc1 ZINC000306129835 257920040 /nfs/dbraw/zinc/92/00/40/257920040.db2.gz IOLPGXQBPPZERR-QGZVFWFLSA-N 1 0 339.399 1.592 40 30 EDEBRO C=CCN1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@@H]2C1=O ZINC000101232403 219119355 /nfs/dbraw/zinc/11/93/55/219119355.db2.gz LNSZCHNPWZTODN-GJRWTSMGSA-N 1 0 339.395 1.249 40 30 EDEBRO C[NH+](C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096186219 218653179 /nfs/dbraw/zinc/65/31/79/218653179.db2.gz KXDYXLFVDIJXBA-IAGOWNOFSA-N 1 0 340.427 1.325 40 30 EDEBRO C=CCN1CC2(CC[NH+](Cc3cccc(C#N)c3)CC2)OCC1=O ZINC000096201371 442076821 /nfs/dbraw/zinc/07/68/21/442076821.db2.gz PPOPDKVNZROKAI-UHFFFAOYSA-N 1 0 325.412 1.938 40 30 EDEBRO C[NH+](C)CC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)c3)C2)C1 ZINC000096226295 276776698 /nfs/dbraw/zinc/77/66/98/276776698.db2.gz VCWGRYFFFXWAIS-LJQANCHMSA-N 1 0 342.443 1.318 40 30 EDEBRO COc1ccc([C@@H]2[C@@H](C)[C@@]3([NH3+])NC(=O)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 ZINC000102686541 219221809 /nfs/dbraw/zinc/22/18/09/219221809.db2.gz WACMRRYCGGTTAP-MLADQKPBSA-N 1 0 349.394 1.393 40 30 EDEBRO C#CCN(C)Cc1nc(C2(O)CC[NH+](C3CCOCC3)CC2)cs1 ZINC000225469933 443105760 /nfs/dbraw/zinc/10/57/60/443105760.db2.gz AOUZZEDUPPWADS-UHFFFAOYSA-N 1 0 349.500 1.671 40 30 biogenic,in-vitro EDEBRO COc1c(O)ccc2c1[C@]13C=C(OC)C(=O)C=C1[C@H](C2)[N@@H+](C)CC3 ZINC000020410852 441263482 /nfs/dbraw/zinc/26/34/82/441263482.db2.gz HXXOHXYFRUBUFP-ORAYPTAESA-N 1 0 327.380 1.938 40 30 EDEBRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NOS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3)C2 ZINC000005519239 440958593 /nfs/dbraw/zinc/95/85/93/440958593.db2.gz ABASWODLBVMVPH-OEYIWLLWSA-N 1 0 340.445 1.705 40 30 EDEBRO C=CC[N@@H+]1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055972 442003856 /nfs/dbraw/zinc/00/38/56/442003856.db2.gz BEXFKWLOSWBIFU-HKUYNNGSSA-N 1 0 346.475 1.683 40 30 EDEBRO CC(=O)Nc1ccc(/C=N\NC(=S)N[C@@H]2C[NH+]3CCC2CC3)cc1 ZINC000033487803 277065495 /nfs/dbraw/zinc/06/54/95/277065495.db2.gz HYRFGBGTRZFUDR-LTKMBJGESA-N 1 0 345.472 1.537 40 30 EDEBRO C[N@@H+]1C[C@H](COc2ccc(C#N)cn2)CC12CN(Cc1ccccn1)C2 ZINC000585093791 448676193 /nfs/dbraw/zinc/67/61/93/448676193.db2.gz GFAFBVMFSSONAF-QGZVFWFLSA-N 1 0 349.438 1.933 40 30 EDEBRO COc1ccc(/C=N\NC(=S)N[C@H]2C[NH+]3CCC2CC3)cc1OC ZINC000035404455 202301422 /nfs/dbraw/zinc/30/14/22/202301422.db2.gz NGOICTBZSSOOAK-KPYNCUPYSA-N 1 0 348.472 1.596 40 30 EDEBRO CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019972735 212092154 /nfs/dbraw/zinc/09/21/54/212092154.db2.gz GWRIBZJKASZGJL-QGZVFWFLSA-N 1 0 346.427 1.676 40 30 EDEBRO CCCCCCC[n+]1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002022808 440855313 /nfs/dbraw/zinc/85/53/13/440855313.db2.gz LWAWDISFWBJXSK-UHFFFAOYSA-N 1 0 327.470 1.965 40 30 EDEBRO CN(C)C[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)CC[C@@H]2[N@@H+]1C ZINC000096185560 442059186 /nfs/dbraw/zinc/05/91/86/442059186.db2.gz UEZBGMOCEYVYTM-SQNIBIBYSA-N 1 0 326.444 1.655 40 30 EDEBRO C[NH+](C)Cc1cc(=O)n2c(n1)CN(Cc1cccc(C#N)c1)CCC2 ZINC000096197539 442072084 /nfs/dbraw/zinc/07/20/84/442072084.db2.gz CZBPMJKEBSMIOH-UHFFFAOYSA-N 1 0 337.427 1.582 40 30 EDEBRO C[N@@H+]1C[C@@H](COc2ccc(C#N)cn2)CC12CN(Cc1ccccn1)C2 ZINC000585093790 448675848 /nfs/dbraw/zinc/67/58/48/448675848.db2.gz GFAFBVMFSSONAF-KRWDZBQOSA-N 1 0 349.438 1.933 40 30 EDEBRO C#CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1 ZINC000030878616 441506462 /nfs/dbraw/zinc/50/64/62/441506462.db2.gz UEPYOKQHKBLMFK-FHWLQOOXSA-N 1 0 344.455 1.509 40 30 biogenic,in-vitro EDEBRO C=CCN1CCN(C(C)C)C(=O)[C@]12CC[N@H+](Cc1cncn1C)C2 ZINC000096229619 442097316 /nfs/dbraw/zinc/09/73/16/442097316.db2.gz YIWFPTYJQYEZKJ-GOSISDBHSA-N 1 0 331.464 1.103 40 30 EDEBRO C[n+]1cc(C(=O)NCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/[O-] ZINC000000174443 440805213 /nfs/dbraw/zinc/80/52/13/440805213.db2.gz ZNWUXMBVLVMAMM-UHFFFAOYSA-P 1 0 342.443 1.326 40 30 EDEBRO C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 ZINC000003947623 440909078 /nfs/dbraw/zinc/90/90/78/440909078.db2.gz FCEVNJIUIMLVML-JUJGQFIESA-N 1 0 333.384 1.113 40 30 EDEBRO CC(=O)Nc1ccc(/C=N/NC(=S)N[C@@H]2C[NH+]3CCC2CC3)cc1 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