smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1cc(C[NH+]2CCN(c3cc(C(C)C)nc(C)n3)CC2)c(C)n1 ZINC000065451653 506303366 /nfs/dbraw/zinc/30/33/66/506303366.db2.gz MAUUPXQAQDOUGL-UHFFFAOYSA-N 1 2 354.502 2.922 50 30 FFEALO C=CCN1C(=O)C(=CNc2ccc([NH+](C)C)cc2)C(=O)N(CCCC)C1=O ZINC000004419669 506376815 /nfs/dbraw/zinc/37/68/15/506376815.db2.gz FVXKJWQPNIDXTR-SAPNQHFASA-N 1 2 370.453 2.825 50 30 FFEALO COc1ccc([C@@]2(C#N)C[C@H]3[NH2+]CCN=C3CN2Cc2ccccc2)cc1 ZINC000022035406 507278165 /nfs/dbraw/zinc/27/81/65/507278165.db2.gz GMTZLFQZPBBABA-IRLDBZIGSA-N 1 2 360.461 2.733 50 30 FFEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000022575469 507300102 /nfs/dbraw/zinc/30/01/02/507300102.db2.gz WHIQGPFSCNMCKX-UNOMPAQXSA-N 1 2 368.408 2.895 50 30 FFEALO CCn1cc(C[N@@H+]2CCn3nc([C@@H](O)c4ccccc4)cc3C2)cc1C#N ZINC000221221108 509305524 /nfs/dbraw/zinc/30/55/24/509305524.db2.gz RCHPXQIRVHXNHI-NRFANRHFSA-N 1 2 361.449 2.674 50 30 FFEALO CCn1cc(C[N@H+]2CCn3nc([C@@H](O)c4ccccc4)cc3C2)cc1C#N ZINC000221221108 509305531 /nfs/dbraw/zinc/30/55/31/509305531.db2.gz RCHPXQIRVHXNHI-NRFANRHFSA-N 1 2 361.449 2.674 50 30 FFEALO C=CC[NH+]1CCN(C(=O)c2ccc3c(c2)[C@H](O)CCCCCN3C)CC1 ZINC000257196826 509955596 /nfs/dbraw/zinc/95/55/96/509955596.db2.gz YYEXKVHPSBBVMF-HXUWFJFHSA-N 1 2 357.498 2.674 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(Br)cc2)CC1 ZINC000020311723 518862428 /nfs/dbraw/zinc/86/24/28/518862428.db2.gz CGVZDMLZBOJVMG-CYBMUJFWSA-N 1 2 353.260 2.547 50 30 FFEALO CCc1[nH+]ccn1[C@@H]1CCCN(C(=O)NCc2cn3ccccc3n2)C1 ZINC000329304723 971050015 /nfs/dbraw/zinc/05/00/15/971050015.db2.gz OLPYYVHMBRIWAF-MRXNPFEDSA-N 1 2 352.442 2.844 50 30 FFEALO N#Cc1ccc(F)c(C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)c1 ZINC000140691107 206136189 /nfs/dbraw/zinc/13/61/89/206136189.db2.gz QOWDCUIXNPNDPH-UHFFFAOYSA-N 1 2 373.453 2.640 50 30 FFEALO N#Cc1cccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)c1 ZINC000033047815 506329787 /nfs/dbraw/zinc/32/97/87/506329787.db2.gz ZOJYOQPNXYNGLX-KRWDZBQOSA-N 1 2 359.451 2.657 50 30 FFEALO C#Cc1cccc(NC(=O)NC[C@@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000043986130 506803938 /nfs/dbraw/zinc/80/39/38/506803938.db2.gz BMERKXVFZFTOLO-KRWDZBQOSA-N 1 2 355.463 2.924 50 30 FFEALO CC(C)Cc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020057761 507210560 /nfs/dbraw/zinc/21/05/60/507210560.db2.gz IIARJMCXJPUJIC-UHFFFAOYSA-N 1 2 372.513 2.747 50 30 FFEALO C=CCOc1ccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1OC ZINC000097527654 508225911 /nfs/dbraw/zinc/22/59/11/508225911.db2.gz RFBKJTCBNUHUGB-UHFFFAOYSA-N 1 2 356.422 2.811 50 30 FFEALO C=CC[NH+]1CCN(C(=O)c2ccc3c(c2)[C@@H](O)CCCCCN3C)CC1 ZINC000257196825 509955196 /nfs/dbraw/zinc/95/51/96/509955196.db2.gz YYEXKVHPSBBVMF-FQEVSTJZSA-N 1 2 357.498 2.674 50 30 FFEALO Cc1ccn2cc(CN3CC(=O)N(c4ccccc4C#N)C[C@H]3C)[nH+]c2c1 ZINC000426618630 513997082 /nfs/dbraw/zinc/99/70/82/513997082.db2.gz ZOGZZZLRDDIYHN-MRXNPFEDSA-N 1 2 359.433 2.752 50 30 FFEALO COc1ccc(C(N)=[NH+]O[C@@H](C)C(=O)Nc2ccccc2F)cc1OC ZINC000032718813 523369778 /nfs/dbraw/zinc/36/97/78/523369778.db2.gz KSFYOISLCZBCJY-NSHDSACASA-N 1 2 361.373 2.507 50 30 FFEALO Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)NC(NCc3ccccc3)=[NH+]2)c1 ZINC000002342971 524360779 /nfs/dbraw/zinc/36/07/79/524360779.db2.gz ZUMLFAQLRIIIPZ-QGZVFWFLSA-N 1 2 350.422 2.926 50 30 FFEALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000057369670 536700516 /nfs/dbraw/zinc/70/05/16/536700516.db2.gz RHPSZWXWYZVEGR-INIZCTEOSA-N 1 2 364.449 2.716 50 30 FFEALO C[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccc(-n2cc[nH+]c2)cc1 ZINC000007050235 204287192 /nfs/dbraw/zinc/28/71/92/204287192.db2.gz YFEUXIXSDAVCQW-AWEZNQCLSA-N 1 2 352.419 2.783 50 30 FFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057405598 136129299 /nfs/dbraw/zinc/12/92/99/136129299.db2.gz SDZJAPSZJSBCDK-HNNXBMFYSA-N 1 2 352.413 2.847 50 30 FFEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(O)cc3)CC2)cc1Cl ZINC000058450213 136131876 /nfs/dbraw/zinc/13/18/76/136131876.db2.gz YRWOQZOQAFFORP-UHFFFAOYSA-N 1 2 370.840 2.678 50 30 FFEALO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)ccc1Cl ZINC000004725406 263336422 /nfs/dbraw/zinc/33/64/22/263336422.db2.gz BXZSEZILXPUAGA-UHFFFAOYSA-N 1 2 363.757 2.799 50 30 FFEALO N#Cc1ccccc1C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000012821893 506906257 /nfs/dbraw/zinc/90/62/57/506906257.db2.gz LZUBGIFPNAXKID-UHFFFAOYSA-N 1 2 361.492 2.563 50 30 FFEALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3cc2C1 ZINC000019853437 507202826 /nfs/dbraw/zinc/20/28/26/507202826.db2.gz PXFSGGNWQFIKOK-UHFFFAOYSA-N 1 2 363.446 2.990 50 30 FFEALO C[N@H+]1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3cc2C1 ZINC000019853437 507202838 /nfs/dbraw/zinc/20/28/38/507202838.db2.gz PXFSGGNWQFIKOK-UHFFFAOYSA-N 1 2 363.446 2.990 50 30 FFEALO N#Cc1ccc(N2CC[C@H]([N@@H+]3CCO[C@]4(CCc5ccccc54)C3)C2=O)cc1 ZINC000245503845 509969939 /nfs/dbraw/zinc/96/99/39/509969939.db2.gz DGAJWHBPKOQVFX-JTHBVZDNSA-N 1 2 373.456 2.837 50 30 FFEALO N#Cc1ccc(N2CC[C@H]([N@H+]3CCO[C@]4(CCc5ccccc54)C3)C2=O)cc1 ZINC000245503845 509969942 /nfs/dbraw/zinc/96/99/42/509969942.db2.gz DGAJWHBPKOQVFX-JTHBVZDNSA-N 1 2 373.456 2.837 50 30 FFEALO CCc1nnc(NC(=O)CN2CC[NH+](Cc3cccc(F)c3)CC2)s1 ZINC000022939061 522721975 /nfs/dbraw/zinc/72/19/75/522721975.db2.gz KBAYTLSDSDZTFJ-UHFFFAOYSA-N 1 2 363.462 2.645 50 30 FFEALO COc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000057693008 537125072 /nfs/dbraw/zinc/12/50/72/537125072.db2.gz VWCMQEDAQIDBOH-INIZCTEOSA-N 1 2 364.449 2.716 50 30 FFEALO OCC#Cc1csc(CN2CCC[N@H+](Cc3ccccc3F)CC2)c1 ZINC000828644587 999577567 /nfs/dbraw/zinc/57/75/67/999577567.db2.gz HNVJKPMGWHSMNB-UHFFFAOYSA-N 1 2 358.482 2.939 50 30 FFEALO OCC#Cc1csc(CN2CCC[N@@H+](Cc3ccccc3F)CC2)c1 ZINC000828644587 999577568 /nfs/dbraw/zinc/57/75/68/999577568.db2.gz HNVJKPMGWHSMNB-UHFFFAOYSA-N 1 2 358.482 2.939 50 30 FFEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000001241881 132381315 /nfs/dbraw/zinc/38/13/15/132381315.db2.gz FLCZVUDBLOJHPA-UHFFFAOYSA-N 1 2 350.422 2.621 50 30 FFEALO N#Cc1cc(F)c(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c(F)c1 ZINC000060197054 136132245 /nfs/dbraw/zinc/13/22/45/136132245.db2.gz DEPIRKXCZJPXQU-UHFFFAOYSA-N 1 2 353.376 2.806 50 30 FFEALO [NH2+]=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccnc1 ZINC000005059924 263338820 /nfs/dbraw/zinc/33/88/20/263338820.db2.gz GDZMNAXETPAFGP-UHFFFAOYSA-N 1 2 354.591 2.975 50 30 FFEALO COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000013653849 506949683 /nfs/dbraw/zinc/94/96/83/506949683.db2.gz FUJJZSAXFKBQJA-YVLHZVERSA-N 1 2 353.374 2.857 50 30 FFEALO Cc1cccc(C[NH+]2CCN(S(=O)(=O)Cc3ccc(C#N)cc3)CC2)c1 ZINC000014121812 506968086 /nfs/dbraw/zinc/96/80/86/506968086.db2.gz ZTNLSIKQWPBSFZ-UHFFFAOYSA-N 1 2 369.490 2.514 50 30 FFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000084429743 526824354 /nfs/dbraw/zinc/82/43/54/526824354.db2.gz DWLBMFZWOYSOKW-INIZCTEOSA-N 1 2 367.361 2.738 50 30 FFEALO NS(=O)(=O)c1ccc(CC/[NH+]=C\c2c(O)ccc3ccccc32)cc1 ZINC000005287638 527309119 /nfs/dbraw/zinc/30/91/19/527309119.db2.gz WAZJWJNJGKXADQ-BKUYFWCQSA-N 1 2 354.431 2.854 50 30 FFEALO [NH2+]=C(NOC(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005091477 204191723 /nfs/dbraw/zinc/19/17/23/204191723.db2.gz URHGXFIFDWIWFI-UHFFFAOYSA-N 1 2 364.155 2.835 50 30 FFEALO C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022931303 206395747 /nfs/dbraw/zinc/39/57/47/206395747.db2.gz KGLOSPKLWMCTQJ-HNNXBMFYSA-N 1 2 354.479 2.765 50 30 FFEALO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009469541 506697559 /nfs/dbraw/zinc/69/75/59/506697559.db2.gz DKXPNVGCKAHLRS-KXBFYZLASA-N 1 2 362.905 2.905 50 30 FFEALO N#Cc1ccccc1OCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000025777998 507532733 /nfs/dbraw/zinc/53/27/33/507532733.db2.gz IVJMOPRKYIFVQB-RMKNXTFCSA-N 1 2 361.445 2.795 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCC(=O)N2c3ccccc3CC[C@@H]2C)cs1 ZINC000063456841 507732058 /nfs/dbraw/zinc/73/20/58/507732058.db2.gz SQBCOEIXSFDEBE-LBPRGKRZSA-N 1 2 358.467 2.651 50 30 FFEALO Cc1[nH+]c2ccccc2n1[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000585149232 518547849 /nfs/dbraw/zinc/54/78/49/518547849.db2.gz XEHFIEYGQFKVCA-INIZCTEOSA-N 1 2 366.446 2.852 50 30 FFEALO CC(C)NC(=O)ONC(=[NH2+])COc1ccc(C2SCCS2)cc1 ZINC000004394442 519713618 /nfs/dbraw/zinc/71/36/18/519713618.db2.gz MTKZXHJITDFTAY-UHFFFAOYSA-N 1 2 355.485 2.951 50 30 FFEALO Cc1nc2sc3c(c2c(-n2ncc(C#N)c2/[NH+]=C/N(C)C)n1)CCC3 ZINC000004284169 204130301 /nfs/dbraw/zinc/13/03/01/204130301.db2.gz RJUSKIZNEGFWDY-DJKKODMXSA-N 1 2 351.439 2.767 50 30 FFEALO Cc1nc(SCC(=O)NCc2cn3ccccc3[nH+]2)c(C#N)c(C)c1C ZINC000008710018 204340103 /nfs/dbraw/zinc/34/01/03/204340103.db2.gz HWFBQCHDMOBHHP-UHFFFAOYSA-N 1 2 365.462 2.935 50 30 FFEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C\c2ccccc2)O3)CC1 ZINC000036066033 204360802 /nfs/dbraw/zinc/36/08/02/204360802.db2.gz QYXNSUPMGWMJJW-CPNJWEJPSA-N 1 2 350.418 2.756 50 30 biogenic FFEALO Cc1cc(C)c(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(C)[nH+]1 ZINC000299784113 132299379 /nfs/dbraw/zinc/29/93/79/132299379.db2.gz SILJYEDRIZVQLZ-UHFFFAOYSA-N 1 2 350.426 2.628 50 30 FFEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058158074 136130470 /nfs/dbraw/zinc/13/04/70/136130470.db2.gz GWSDRTJLJKHRDK-HNNXBMFYSA-N 1 2 352.413 2.847 50 30 FFEALO CCOC(=O)C1CC[NH+]([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000014188717 506976403 /nfs/dbraw/zinc/97/64/03/506976403.db2.gz SBZSUVOOZNLNDX-LBPRGKRZSA-N 1 2 363.845 2.814 50 30 FFEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023717319 507367336 /nfs/dbraw/zinc/36/73/36/507367336.db2.gz RKJVRYVTRXOYPA-OAHLLOKOSA-N 1 2 355.463 2.731 50 30 FFEALO C=CCn1nc(C)c(CN2CCc3[nH+]c[nH]c3[C@H]2c2cc(C)no2)c1C ZINC000072409205 507784966 /nfs/dbraw/zinc/78/49/66/507784966.db2.gz GZICHJYFIQGBEH-LJQANCHMSA-N 1 2 352.442 2.853 50 30 FFEALO C[N@H+]1C=CC(C(=O)C(C(=O)c2ccccc2)=C2N=c3ccccc3=N2)=CC1 ZINC000198751159 571292104 /nfs/dbraw/zinc/29/21/04/571292104.db2.gz QTXAYOYGIBQNKP-UHFFFAOYSA-N 1 2 355.397 2.819 50 30 FFEALO C[N@@H+]1C=CC(C(=O)C(C(=O)c2ccccc2)=C2N=c3ccccc3=N2)=CC1 ZINC000198751159 571292105 /nfs/dbraw/zinc/29/21/05/571292105.db2.gz QTXAYOYGIBQNKP-UHFFFAOYSA-N 1 2 355.397 2.819 50 30 FFEALO COc1ccc(-c2nnc(CO[NH+]=C(N)[C@H]3CCO[C@@H]3C(C)(C)C)o2)cc1 ZINC000170613178 985096494 /nfs/dbraw/zinc/09/64/94/985096494.db2.gz LVDDJVDAGPAIPY-HOCLYGCPSA-N 1 2 374.441 2.985 50 30 FFEALO CC(=O)c1ccc2c(c1)CC[N@H+]([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)CC2 ZINC000677380045 987758387 /nfs/dbraw/zinc/75/83/87/987758387.db2.gz PJUKGMXWXDPPQZ-JOCHJYFZSA-N 1 2 373.456 2.967 50 30 FFEALO CC(=O)c1ccc2c(c1)CC[N@@H+]([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)CC2 ZINC000677380045 987758389 /nfs/dbraw/zinc/75/83/89/987758389.db2.gz PJUKGMXWXDPPQZ-JOCHJYFZSA-N 1 2 373.456 2.967 50 30 FFEALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)NC2(C#N)CCCC2)c1 ZINC000007718527 506583931 /nfs/dbraw/zinc/58/39/31/506583931.db2.gz MFHZEUDMXVIHDX-QGZVFWFLSA-N 1 2 357.454 2.793 50 30 FFEALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)NC2(C#N)CCCC2)c1 ZINC000007718527 506583938 /nfs/dbraw/zinc/58/39/38/506583938.db2.gz MFHZEUDMXVIHDX-QGZVFWFLSA-N 1 2 357.454 2.793 50 30 FFEALO C=CC[NH+]1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1 ZINC000055060406 506670068 /nfs/dbraw/zinc/67/00/68/506670068.db2.gz OYJUXHKXRQZKTQ-UHFFFAOYSA-N 1 2 362.470 2.827 50 30 FFEALO C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc([NH+](CC)CC)cc2)C1=O ZINC000009111495 506682024 /nfs/dbraw/zinc/68/20/24/506682024.db2.gz GJGHQVXAHIPWOE-WUKNDPDISA-N 1 2 370.453 2.873 50 30 aggregator FFEALO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccccc1F ZINC000019224277 507160076 /nfs/dbraw/zinc/16/00/76/507160076.db2.gz CINJICUMTXDDLB-OAQYLSRUSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@H+]1Cc1ccccc1F ZINC000019224277 507160084 /nfs/dbraw/zinc/16/00/84/507160084.db2.gz CINJICUMTXDDLB-OAQYLSRUSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccccc1F ZINC000019224277 507160096 /nfs/dbraw/zinc/16/00/96/507160096.db2.gz CINJICUMTXDDLB-OAQYLSRUSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccccc1F ZINC000019224277 507160103 /nfs/dbraw/zinc/16/01/03/507160103.db2.gz CINJICUMTXDDLB-OAQYLSRUSA-N 1 2 352.453 2.746 50 30 FFEALO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)Cc1cnn(C)c1 ZINC000095953626 508199513 /nfs/dbraw/zinc/19/95/13/508199513.db2.gz PGOANZIFTAJFOW-CQSZACIVSA-N 1 2 357.483 2.885 50 30 FFEALO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@@H+](C)Cc1cnn(C)c1 ZINC000095953626 508199516 /nfs/dbraw/zinc/19/95/16/508199516.db2.gz PGOANZIFTAJFOW-CQSZACIVSA-N 1 2 357.483 2.885 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccccc2Br)CC1 ZINC000020311824 518863923 /nfs/dbraw/zinc/86/39/23/518863923.db2.gz KQKJOKSCRVFCSX-ZDUSSCGKSA-N 1 2 353.260 2.547 50 30 FFEALO C[N@H+](CCOc1ccccc1F)Cc1nc2ccccc2c(=O)n1CC#N ZINC000054530255 522921070 /nfs/dbraw/zinc/92/10/70/522921070.db2.gz KRFSDGUKEDKHJA-UHFFFAOYSA-N 1 2 366.396 2.570 50 30 FFEALO C[N@@H+](CCOc1ccccc1F)Cc1nc2ccccc2c(=O)n1CC#N ZINC000054530255 522921085 /nfs/dbraw/zinc/92/10/85/522921085.db2.gz KRFSDGUKEDKHJA-UHFFFAOYSA-N 1 2 366.396 2.570 50 30 FFEALO Cc1ccc(N(CCC#N)C(=O)C[NH+]2CCN(c3nccs3)CC2)cc1 ZINC000035277915 524896319 /nfs/dbraw/zinc/89/63/19/524896319.db2.gz JCFCBOOHXQXQMF-UHFFFAOYSA-N 1 2 369.494 2.520 50 30 FFEALO C=CCNC(=O)N1CCc2[nH+]c(N3CCCCC3)nc(N(C)C(C)C)c2C1 ZINC000096280954 534861326 /nfs/dbraw/zinc/86/13/26/534861326.db2.gz KDCXMMJBLNUTMP-UHFFFAOYSA-N 1 2 372.517 2.565 50 30 FFEALO C=C(C)CN(C)c1ccc(C(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)cn1 ZINC000019144154 1022500753 /nfs/dbraw/zinc/50/07/53/1022500753.db2.gz HEUBZNXIHYTIIL-KRWDZBQOSA-N 1 2 353.470 2.843 50 30 FFEALO C[N@@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)c2ccccc2C1 ZINC000170598813 206271861 /nfs/dbraw/zinc/27/18/61/206271861.db2.gz JPDYPMKIZIPOFK-UHFFFAOYSA-N 1 2 361.854 2.852 50 30 FFEALO C[N@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)c2ccccc2C1 ZINC000170598813 206271864 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CCCOc1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1 ZINC000020358227 520317133 /nfs/dbraw/zinc/31/71/33/520317133.db2.gz UKLZTJSWOBVQKC-UHFFFAOYSA-N 1 2 356.426 2.746 50 30 FFEALO [NH2+]=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccncc1 ZINC000005060105 207078107 /nfs/dbraw/zinc/07/81/07/207078107.db2.gz NIZVULFNGVWBRV-UHFFFAOYSA-N 1 2 354.591 2.975 50 30 FFEALO CCCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2cc(C#N)c(=O)[nH]c2C)C1 ZINC000095356254 209025524 /nfs/dbraw/zinc/02/55/24/209025524.db2.gz IQYTYMFZFQDHNG-HNNXBMFYSA-N 1 2 367.453 2.984 50 30 FFEALO COC(=O)C1([NH2+]CCC(=O)Nc2sc3c(c2C#N)CCCC3)CCC1 ZINC000095454708 209052824 /nfs/dbraw/zinc/05/28/24/209052824.db2.gz RQFQRFFIRLZIEW-UHFFFAOYSA-N 1 2 361.467 2.512 50 30 FFEALO CCCc1cc(N2CC[NH+](Cc3ccccc3C#N)CC2)n2nccc2n1 ZINC000072454511 136148451 /nfs/dbraw/zinc/14/84/51/136148451.db2.gz JQFJWDBGXZUTTG-UHFFFAOYSA-N 1 2 360.465 2.876 50 30 FFEALO COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000004699766 263336359 /nfs/dbraw/zinc/33/63/59/263336359.db2.gz PDBPRRICVWHYMV-UDWIEESQSA-N 1 2 371.393 2.892 50 30 FFEALO C[C@H](Cn1cc[nH+]c1)CN1C(=O)C(=Cc2ccc(C#N)cc2)NC1=S ZINC000000988128 506241923 /nfs/dbraw/zinc/24/19/23/506241923.db2.gz ARAZJOFXSWSELB-KHAFMBKQSA-N 1 2 351.435 2.560 50 30 FFEALO O=C(NCCCn1cc[nH+]c1)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000002500489 506282241 /nfs/dbraw/zinc/28/22/41/506282241.db2.gz NYVXLJUXLNAZOK-UHFFFAOYSA-N 1 2 351.450 2.750 50 30 FFEALO C[N@H+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1cccc(F)c1 ZINC000058232277 507391939 /nfs/dbraw/zinc/39/19/39/507391939.db2.gz ALADYWLWNCTPIS-UHFFFAOYSA-N 1 2 363.396 2.954 50 30 FFEALO C[N@@H+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1cccc(F)c1 ZINC000058232277 507391942 /nfs/dbraw/zinc/39/19/42/507391942.db2.gz ALADYWLWNCTPIS-UHFFFAOYSA-N 1 2 363.396 2.954 50 30 FFEALO C=C(C)COc1cccc(NC(=O)N2CCN(Cc3[nH+]ccn3C)CC2)c1 ZINC000096139305 508208567 /nfs/dbraw/zinc/20/85/67/508208567.db2.gz PUUHKWHRJFFAQY-UHFFFAOYSA-N 1 2 369.469 2.725 50 30 FFEALO CN1CC[NH+]([C@H]2CCN(C(=O)c3cccc(-c4ccccc4C#N)c3)C2)CC1 ZINC000426730259 514026137 /nfs/dbraw/zinc/02/61/37/514026137.db2.gz BMLMPVPOZNHCFC-NRFANRHFSA-N 1 2 374.488 2.687 50 30 FFEALO Cc1c[nH+]c(-c2ccccc2)n1CCNS(=O)(=O)c1ccc(C#N)cc1 ZINC000575559856 518232686 /nfs/dbraw/zinc/23/26/86/518232686.db2.gz YWHGIQLCQYKBOP-UHFFFAOYSA-N 1 2 366.446 2.709 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccc(Br)c2)CC1 ZINC000020311778 518864077 /nfs/dbraw/zinc/86/40/77/518864077.db2.gz DFLNOZIGNIAVQJ-CYBMUJFWSA-N 1 2 353.260 2.547 50 30 FFEALO NC(=[NH2+])NS(=O)(=O)c1ccc(N=Cc2ccc(Cl)cc2Cl)cc1 ZINC000252680020 526817493 /nfs/dbraw/zinc/81/74/93/526817493.db2.gz USMZLZRLPBFQIS-UHFFFAOYSA-N 1 2 371.249 2.916 50 30 FFEALO O=C(CC1=C(c2ccccc2)CCC1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000827956925 999546516 /nfs/dbraw/zinc/54/65/16/999546516.db2.gz IQTTVELFAAHJMQ-UHFFFAOYSA-N 1 2 361.445 2.937 50 30 FFEALO C#CCCC1(CCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)N=N1 ZINC000952880219 1011005868 /nfs/dbraw/zinc/00/58/68/1011005868.db2.gz DCKSSSAIDICOBD-UHFFFAOYSA-N 1 2 368.485 2.913 50 30 FFEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057024384 136128107 /nfs/dbraw/zinc/12/81/07/136128107.db2.gz IBKBNVWNQGJUFK-INIZCTEOSA-N 1 2 358.461 2.679 50 30 FFEALO COc1ccc(C(=O)C2CC[NH+](CC(=O)NC3(C#N)CCCC3)CC2)cc1 ZINC000008757330 263357173 /nfs/dbraw/zinc/35/71/73/263357173.db2.gz CWKYYJLQNHQIJD-UHFFFAOYSA-N 1 2 369.465 2.542 50 30 FFEALO C=CCNc1nc2c(cnn2C)c(NCc2cc(OC)ccc2OC)[nH+]1 ZINC000021930338 263385080 /nfs/dbraw/zinc/38/50/80/263385080.db2.gz PERCLWXMBWEODW-UHFFFAOYSA-N 1 2 354.414 2.591 50 30 FFEALO N#Cc1ccccc1-c1ccc(C[NH+]2CCN(c3nccnc3C#N)CC2)o1 ZINC000065505732 506310755 /nfs/dbraw/zinc/31/07/55/506310755.db2.gz VEPBGOULMIXSSF-UHFFFAOYSA-N 1 2 370.416 2.802 50 30 FFEALO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCOC)CC1 ZINC000012116475 506816979 /nfs/dbraw/zinc/81/69/79/506816979.db2.gz QAFSFHZNQSNCFK-UHFFFAOYSA-N 1 2 356.470 2.591 50 30 FFEALO COc1cccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1OC ZINC000023437553 507353908 /nfs/dbraw/zinc/35/39/08/507353908.db2.gz TYGXBFBDSCLBBJ-UHFFFAOYSA-N 1 2 365.433 2.533 50 30 FFEALO COc1ccc(C[N@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1OC ZINC000025948732 507546220 /nfs/dbraw/zinc/54/62/20/507546220.db2.gz WHHYPGYVQDWTMR-UHFFFAOYSA-N 1 2 357.410 2.856 50 30 FFEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)cc1OC ZINC000025948732 507546226 /nfs/dbraw/zinc/54/62/26/507546226.db2.gz WHHYPGYVQDWTMR-UHFFFAOYSA-N 1 2 357.410 2.856 50 30 FFEALO N#Cc1ccccc1OC1CCC(NC(=O)[C@H]2CCn3cc[nH+]c3C2)CC1 ZINC000161587889 509133119 /nfs/dbraw/zinc/13/31/19/509133119.db2.gz UWWBOZISPVZUHD-ZLPCBKJTSA-N 1 2 364.449 2.824 50 30 FFEALO CC(C)(C)[C@H]1OCC[C@@H]1C(N)=[NH+]OCC(=O)NCCC1=CCCCC1 ZINC000170613180 509682336 /nfs/dbraw/zinc/68/23/36/509682336.db2.gz CPLHYNOEYBERMG-RDJZCZTQSA-N 1 2 351.491 2.733 50 30 FFEALO C=CC[NH+]1CCN(C(=O)c2ccc(-c3cncc(C(C)(C)O)c3)cc2)CC1 ZINC000584888611 518524025 /nfs/dbraw/zinc/52/40/25/518524025.db2.gz GUMLNIQAXBOZNP-UHFFFAOYSA-N 1 2 365.477 2.920 50 30 FFEALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000005350533 207095718 /nfs/dbraw/zinc/09/57/18/207095718.db2.gz STTXPJDFCYFSFE-UHFFFAOYSA-N 1 2 351.406 2.572 50 30 FFEALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000005350533 207095721 /nfs/dbraw/zinc/09/57/21/207095721.db2.gz STTXPJDFCYFSFE-UHFFFAOYSA-N 1 2 351.406 2.572 50 30 FFEALO N#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3Cc3ccccn3)CC2)cn1 ZINC000092065576 209014230 /nfs/dbraw/zinc/01/42/30/209014230.db2.gz UXLQXVJHZFNJCL-UHFFFAOYSA-N 1 2 372.432 2.613 50 30 FFEALO [NH2+]=C(Nc1ccc2c(c1)OCCO2)SCc1nc(=O)c2sccc2[nH]1 ZINC000019671993 263375548 /nfs/dbraw/zinc/37/55/48/263375548.db2.gz IWWLBTWNGSOVFK-UHFFFAOYSA-N 1 2 374.447 2.635 50 30 FFEALO CCN(CC)c1ccc(/C=[NH+]/NC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000004123784 506361307 /nfs/dbraw/zinc/36/13/07/506361307.db2.gz PCWPVKINGCGEDG-CPNJWEJPSA-N 1 2 356.451 2.605 50 30 FFEALO C=CC[N@H+](Cc1c[nH]nc1-c1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1 ZINC000019225998 507160598 /nfs/dbraw/zinc/16/05/98/507160598.db2.gz VWZKXZJFRMPCGJ-INIZCTEOSA-N 1 2 371.462 2.998 50 30 FFEALO C=CC[N@@H+](Cc1c[nH]nc1-c1cc2ccccc2o1)[C@H]1CCS(=O)(=O)C1 ZINC000019225998 507160606 /nfs/dbraw/zinc/16/06/06/507160606.db2.gz VWZKXZJFRMPCGJ-INIZCTEOSA-N 1 2 371.462 2.998 50 30 FFEALO CC(C)(C)CCCS(=O)(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000241316698 509842689 /nfs/dbraw/zinc/84/26/89/509842689.db2.gz LUDFDNCEZVGPIK-UHFFFAOYSA-N 1 2 363.527 2.832 50 30 FFEALO Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=NNC(N)=[NH2+] ZINC000254488431 509907839 /nfs/dbraw/zinc/90/78/39/509907839.db2.gz GACQVSAJWTZGDM-UHFFFAOYSA-N 1 2 352.373 2.929 50 30 FFEALO C[C@H](C(=O)Nc1nncn1C1CC1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000329130478 511988689 /nfs/dbraw/zinc/98/86/89/511988689.db2.gz WZVNRXSVSYZKFT-CYBMUJFWSA-N 1 2 358.421 2.551 50 30 FFEALO CC(C)[C@@H](NC(=O)N1CCN(c2ccccc2C#N)CC1)c1[nH+]ccn1C ZINC000534675308 517995917 /nfs/dbraw/zinc/99/59/17/517995917.db2.gz QKGKNYCTCIJARX-GOSISDBHSA-N 1 2 366.469 2.521 50 30 FFEALO C=CCNC(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000013296314 518926540 /nfs/dbraw/zinc/92/65/40/518926540.db2.gz AFYLFAXEAFYNDM-NSHDSACASA-N 1 2 357.414 2.737 50 30 FFEALO COc1ccc(N2CC[NH+](CC(=O)N(C)C3(C#N)CCCCC3)CC2)cc1 ZINC000057548606 524423164 /nfs/dbraw/zinc/42/31/64/524423164.db2.gz CZPZDPJSMMEOIH-UHFFFAOYSA-N 1 2 370.497 2.502 50 30 FFEALO N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000020868130 526786100 /nfs/dbraw/zinc/78/61/00/526786100.db2.gz PTBHLDAQEXHWJY-QPJJXVBHSA-N 1 2 356.401 2.990 50 30 FFEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3cnc(-c4ccco4)nc3)CC2)n1 ZINC000065491853 1010128841 /nfs/dbraw/zinc/12/88/41/1010128841.db2.gz FQQVFCCOJIHXIH-UHFFFAOYSA-N 1 2 374.448 2.942 50 30 FFEALO CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c32)c1/[NH+]=C/N(C)C ZINC000008656208 207240761 /nfs/dbraw/zinc/24/07/61/207240761.db2.gz VLPSGABPGSATPJ-AWQFTUOYSA-N 1 2 372.454 2.892 50 30 FFEALO Cc1cc(C)c(C#N)c(N2CC[NH+](Cc3cccc4nsnc43)CC2)n1 ZINC000065492302 208683607 /nfs/dbraw/zinc/68/36/07/208683607.db2.gz MKOFCASRXHPLFL-UHFFFAOYSA-N 1 2 364.478 2.897 50 30 FFEALO Cc1cc(Cl)ccc1OCC(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000005065401 263338778 /nfs/dbraw/zinc/33/87/78/263338778.db2.gz OLIIJVGMJXLANA-UHFFFAOYSA-N 1 2 363.757 2.799 50 30 FFEALO N#Cc1ccccc1N1CCC[N@@H+](CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000052801165 506251665 /nfs/dbraw/zinc/25/16/65/506251665.db2.gz FDMWPAMWJISTCE-UHFFFAOYSA-N 1 2 369.856 2.757 50 30 FFEALO N#Cc1ccccc1N1CCC[N@H+](CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000052801165 506251673 /nfs/dbraw/zinc/25/16/73/506251673.db2.gz FDMWPAMWJISTCE-UHFFFAOYSA-N 1 2 369.856 2.757 50 30 FFEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C/c1ccco1)O2 ZINC000020573418 507227690 /nfs/dbraw/zinc/22/76/90/507227690.db2.gz PIQMOURCPMZSBS-BOPFTXTBSA-N 1 2 354.406 2.657 50 30 FFEALO N#Cc1ccc(C[NH+]2CC(n3cc(COc4ccc(F)cc4)nn3)C2)cc1 ZINC000575552895 518231456 /nfs/dbraw/zinc/23/14/56/518231456.db2.gz KEZOFSKCFVFRIJ-UHFFFAOYSA-N 1 2 363.396 2.925 50 30 FFEALO N#CCCCSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1 ZINC000021129485 526447176 /nfs/dbraw/zinc/44/71/76/526447176.db2.gz KITDGBODUKOAFQ-UHFFFAOYSA-N 1 2 372.494 2.515 50 30 FFEALO Cn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000082086879 206804224 /nfs/dbraw/zinc/80/42/24/206804224.db2.gz FSTQPLUVTMQQEC-SFHVURJKSA-N 1 2 351.450 2.562 50 30 FFEALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2ccccc2SCC#N)C1 ZINC000007436639 207194896 /nfs/dbraw/zinc/19/48/96/207194896.db2.gz MRAIJRLTTSWCJK-AWEZNQCLSA-N 1 2 361.467 2.516 50 30 FFEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccccc2SCC#N)C1 ZINC000007436639 207194900 /nfs/dbraw/zinc/19/49/00/207194900.db2.gz MRAIJRLTTSWCJK-AWEZNQCLSA-N 1 2 361.467 2.516 50 30 FFEALO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012530460 207387064 /nfs/dbraw/zinc/38/70/64/207387064.db2.gz PYXHMXWCZPYHQG-AWEZNQCLSA-N 1 2 352.419 2.783 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(O)c(Cl)c3)CC2)cc1 ZINC000032986511 208063351 /nfs/dbraw/zinc/06/33/51/208063351.db2.gz SJICFXXZPBPJQX-UHFFFAOYSA-N 1 2 355.825 2.875 50 30 FFEALO CCn1ncc(C(=O)/C=C/N2CC[NH+](Cc3ccc(F)cc3)CC2)c1C ZINC000022276636 263386007 /nfs/dbraw/zinc/38/60/07/263386007.db2.gz OVPANFPTWXOXFK-CMDGGOBGSA-N 1 2 356.445 2.865 50 30 FFEALO CC(C)(O)C#Cc1cccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)c1 ZINC000065455633 506303270 /nfs/dbraw/zinc/30/32/70/506303270.db2.gz LXZVINIGRFRXDK-UHFFFAOYSA-N 1 2 359.429 2.925 50 30 FFEALO C=CCN(Cc1ccccc1OC)C(=O)c1cc2n(n1)CCC[N@H+](C)C2 ZINC000065467644 506305485 /nfs/dbraw/zinc/30/54/85/506305485.db2.gz GXWRHUPINKKIER-UHFFFAOYSA-N 1 2 354.454 2.556 50 30 FFEALO C=CCN(Cc1ccccc1OC)C(=O)c1cc2n(n1)CCC[N@@H+](C)C2 ZINC000065467644 506305491 /nfs/dbraw/zinc/30/54/91/506305491.db2.gz GXWRHUPINKKIER-UHFFFAOYSA-N 1 2 354.454 2.556 50 30 FFEALO CN(C)c1ccc(/C=C/C=[NH+]/N(C)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000003764614 506350078 /nfs/dbraw/zinc/35/00/78/506350078.db2.gz QVUTWPHISYFRSR-WTOFFKHVSA-N 1 2 368.462 2.833 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 ZINC000014182078 506974291 /nfs/dbraw/zinc/97/42/91/506974291.db2.gz CSIFZNVLCIJCGH-UHFFFAOYSA-N 1 2 371.444 2.702 50 30 FFEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccco2)O3)CC1 ZINC000020503719 507223907 /nfs/dbraw/zinc/22/39/07/507223907.db2.gz JWYDIWHPMPBLOA-PDGQHHTCSA-N 1 2 354.406 2.739 50 30 FFEALO N#Cc1ccc(N2CC[C@@H]([N@@H+]3CCO[C@@]4(CCc5ccccc54)C3)C2=O)cc1 ZINC000159394733 508835855 /nfs/dbraw/zinc/83/58/55/508835855.db2.gz DGAJWHBPKOQVFX-GGAORHGYSA-N 1 2 373.456 2.837 50 30 FFEALO N#Cc1ccc(N2CC[C@@H]([N@H+]3CCO[C@@]4(CCc5ccccc54)C3)C2=O)cc1 ZINC000159394733 508835858 /nfs/dbraw/zinc/83/58/58/508835858.db2.gz DGAJWHBPKOQVFX-GGAORHGYSA-N 1 2 373.456 2.837 50 30 FFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccco1 ZINC000104199588 526950470 /nfs/dbraw/zinc/95/04/70/526950470.db2.gz ALNPDTCANZKKBE-UYTDBDHRSA-N 1 2 367.361 2.581 50 30 FFEALO Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CC[NH+](C)CC2)cc1 ZINC000046021962 974520181 /nfs/dbraw/zinc/52/01/81/974520181.db2.gz UIKMSGPGYXFONX-UHFFFAOYSA-N 1 2 366.465 2.718 50 30 FFEALO CCOc1cc(C(=O)ONC(=[NH2+])c2cccnc2)cc(OCC)c1OCC ZINC000004178302 207004354 /nfs/dbraw/zinc/00/43/54/207004354.db2.gz RQMNGZNATNCPFE-UHFFFAOYSA-N 1 2 373.409 2.755 50 30 FFEALO CC(C)(CNC(=O)c1ccc(C#Cc2ccccc2)cc1)[NH+]1CCOCC1 ZINC000012788815 506901826 /nfs/dbraw/zinc/90/18/26/506901826.db2.gz PCMIRFNVRKJMQN-UHFFFAOYSA-N 1 2 362.473 2.927 50 30 FFEALO CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)c1ccccc1C#N ZINC000067818371 507018219 /nfs/dbraw/zinc/01/82/19/507018219.db2.gz CTGVMAXTPYKIOV-UHFFFAOYSA-N 1 2 371.444 2.957 50 30 FFEALO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccccc1O)[N@H+](C)CC3)OCO2 ZINC000020113950 507212125 /nfs/dbraw/zinc/21/21/25/507212125.db2.gz CIKFNCZXZHSFRE-XWCAUFEOSA-N 1 2 370.405 2.927 50 30 biogenic FFEALO COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccccc1O)[N@@H+](C)CC3)OCO2 ZINC000020113950 507212134 /nfs/dbraw/zinc/21/21/34/507212134.db2.gz CIKFNCZXZHSFRE-XWCAUFEOSA-N 1 2 370.405 2.927 50 30 biogenic FFEALO C=CCn1c(=O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(O)[nH]c1=S ZINC000020411762 507220320 /nfs/dbraw/zinc/22/03/20/507220320.db2.gz HXEVDNDJEKHDSF-OAHLLOKOSA-N 1 2 354.435 2.514 50 30 biogenic FFEALO C=CCn1c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=S ZINC000020411762 507220332 /nfs/dbraw/zinc/22/03/32/507220332.db2.gz HXEVDNDJEKHDSF-OAHLLOKOSA-N 1 2 354.435 2.514 50 30 biogenic FFEALO Cc1cccc(OCc2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)c1 ZINC000019911295 524765186 /nfs/dbraw/zinc/76/51/86/524765186.db2.gz KAWKLPXKMNEORB-UHFFFAOYSA-N 1 2 356.426 2.568 50 30 FFEALO N#Cc1c(SCC[NH+]2CCOCC2)nc(N2CCCC2)c2c1CCCC2 ZINC000020573703 526530605 /nfs/dbraw/zinc/53/06/05/526530605.db2.gz ANQUZTSWBOSKAU-UHFFFAOYSA-N 1 2 372.538 2.857 50 30 FFEALO COc1cccc(NC(=S)N[NH+]=Cc2ccc(N3CCOCC3)cc2)c1 ZINC000254685599 1014474103 /nfs/dbraw/zinc/47/41/03/1014474103.db2.gz ZNXOAMBYHLMVGQ-UHFFFAOYSA-N 1 2 370.478 2.852 50 30 FFEALO Cc1ccc(C#C[C@H](c2ccccc2OCCO)[NH+]2CCSCC2)nc1 ZINC000095523186 206693238 /nfs/dbraw/zinc/69/32/38/206693238.db2.gz HYTVVNXXPSRZFB-HXUWFJFHSA-N 1 2 368.502 2.903 50 30 FFEALO CCOC(=O)NC(O[NH+]=C(N)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000005790910 207116291 /nfs/dbraw/zinc/11/62/91/207116291.db2.gz MINHOFJUSSCCPC-UHFFFAOYSA-N 1 2 373.253 2.891 50 30 FFEALO COC(=O)c1oc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1C ZINC000032825202 208046549 /nfs/dbraw/zinc/04/65/49/208046549.db2.gz KSCHPYIPZDDQPQ-UHFFFAOYSA-N 1 2 353.422 2.564 50 30 FFEALO COC(=O)c1oc(C[NH+]2CCN(Cc3ccc(C#N)cc3)CC2)cc1C ZINC000032825202 208046555 /nfs/dbraw/zinc/04/65/55/208046555.db2.gz KSCHPYIPZDDQPQ-UHFFFAOYSA-N 1 2 353.422 2.564 50 30 FFEALO N#Cc1ccccc1/C=C/C(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000014200975 506978802 /nfs/dbraw/zinc/97/88/02/506978802.db2.gz KZLYWZHJKWUOFV-ZJVMWOEPSA-N 1 2 361.445 2.761 50 30 FFEALO N#CC1=C(O)NC(Nc2ccccc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000016626334 507100102 /nfs/dbraw/zinc/10/01/02/507100102.db2.gz OENRGXCESPRYLW-LJQANCHMSA-N 1 2 373.460 2.759 50 30 FFEALO C[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023732419 507370420 /nfs/dbraw/zinc/37/04/20/507370420.db2.gz CBLVPJDXPSGKBJ-MRXNPFEDSA-N 1 2 355.463 2.626 50 30 FFEALO N#Cc1ccccc1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000058128265 507373646 /nfs/dbraw/zinc/37/36/46/507373646.db2.gz BZVJTLJNKJPVGD-UHFFFAOYSA-N 1 2 354.841 2.972 50 30 FFEALO C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1cc(Br)ccc1F ZINC000058201902 507384030 /nfs/dbraw/zinc/38/40/30/507384030.db2.gz RYTCNQRLFLKEGW-INIZCTEOSA-N 1 2 368.250 2.828 50 30 FFEALO C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1cc(Br)ccc1F ZINC000058201902 507384041 /nfs/dbraw/zinc/38/40/41/507384041.db2.gz RYTCNQRLFLKEGW-INIZCTEOSA-N 1 2 368.250 2.828 50 30 FFEALO C=CCn1nc(C)c(CN2CCc3[nH+]c[nH]c3[C@@H]2c2cc(C)no2)c1C ZINC000072409206 507784957 /nfs/dbraw/zinc/78/49/57/507784957.db2.gz GZICHJYFIQGBEH-IBGZPJMESA-N 1 2 352.442 2.853 50 30 FFEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241326078 526152733 /nfs/dbraw/zinc/15/27/33/526152733.db2.gz LZCFIMIYHLFUGG-PBHICJAKSA-N 1 2 351.406 2.657 50 30 FFEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241326078 526152744 /nfs/dbraw/zinc/15/27/44/526152744.db2.gz LZCFIMIYHLFUGG-PBHICJAKSA-N 1 2 351.406 2.657 50 30 FFEALO N#CCC[C@@H](C#N)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032900889 526463546 /nfs/dbraw/zinc/46/35/46/526463546.db2.gz JQCNBGJXHBEPFE-HNNXBMFYSA-N 1 2 353.422 2.796 50 30 FFEALO Cc1cccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccccc2)c1 ZINC000046133445 570928958 /nfs/dbraw/zinc/92/89/58/570928958.db2.gz SEHPDQNWTXOGLF-UHFFFAOYSA-N 1 2 366.465 2.525 50 30 FFEALO O=C1C(=C2CCCCN2)C(NC2=[NH+]CCCCC2)=NN1c1ccccc1 ZINC000008132320 207221180 /nfs/dbraw/zinc/22/11/80/207221180.db2.gz YCTRGPRAQVILML-VLGSPTGOSA-N 1 2 351.454 2.936 50 30 FFEALO Cc1c(NCc2ccc(N3CCOCC3)[nH+]c2)cc(C#N)cc1[N+](=O)[O-] ZINC000042109825 136121158 /nfs/dbraw/zinc/12/11/58/136121158.db2.gz WZZUORVEMQFLRL-UHFFFAOYSA-N 1 2 353.382 2.619 50 30 FFEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000057024385 136128080 /nfs/dbraw/zinc/12/80/80/136128080.db2.gz IBKBNVWNQGJUFK-MRXNPFEDSA-N 1 2 358.461 2.679 50 30 FFEALO Cc1[nH+]cc(-c2c(C#N)c(N)nc3c2CN(c2ccc(F)cc2)CC3)n1C ZINC000072174250 136143679 /nfs/dbraw/zinc/14/36/79/136143679.db2.gz ASMMNBNHBFFILQ-UHFFFAOYSA-N 1 2 362.412 2.946 50 30 FFEALO N#Cc1cc(F)ccc1NC(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000012927627 506915318 /nfs/dbraw/zinc/91/53/18/506915318.db2.gz QAJFYGZMJQZPMG-IBGZPJMESA-N 1 2 368.412 2.892 50 30 FFEALO COc1ccccc1OCC#CC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020389967 524654591 /nfs/dbraw/zinc/65/45/91/524654591.db2.gz KJOOOJZXPHHCTJ-UHFFFAOYSA-N 1 2 366.461 2.908 50 30 FFEALO N#Cc1ccccc1N1CCC[N@@H+](CC(=O)Nc2ccc(F)c(F)c2)CC1 ZINC000048375122 570953454 /nfs/dbraw/zinc/95/34/54/570953454.db2.gz HBCMJOXICGMKSX-UHFFFAOYSA-N 1 2 370.403 2.987 50 30 FFEALO N#Cc1ccccc1N1CCC[N@H+](CC(=O)Nc2ccc(F)c(F)c2)CC1 ZINC000048375122 570953459 /nfs/dbraw/zinc/95/34/59/570953459.db2.gz HBCMJOXICGMKSX-UHFFFAOYSA-N 1 2 370.403 2.987 50 30 FFEALO N#Cc1ccccc1C[N@H+]1CCCN(C(=O)c2cncc(Cl)c2)CC1 ZINC001529189718 1062213211 /nfs/dbraw/zinc/21/32/11/1062213211.db2.gz VIHXPVLCTFBBEL-UHFFFAOYSA-N 1 2 354.841 2.955 50 30 FFEALO N#Cc1ccccc1C[N@@H+]1CCCN(C(=O)c2cncc(Cl)c2)CC1 ZINC001529189718 1062213229 /nfs/dbraw/zinc/21/32/29/1062213229.db2.gz VIHXPVLCTFBBEL-UHFFFAOYSA-N 1 2 354.841 2.955 50 30 FFEALO OCC[C@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)cc1 ZINC000020205992 210156941 /nfs/dbraw/zinc/15/69/41/210156941.db2.gz VWUCBXXXIYMUNT-QFIPXVFZSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)cc1 ZINC000020205992 210156937 /nfs/dbraw/zinc/15/69/37/210156937.db2.gz VWUCBXXXIYMUNT-QFIPXVFZSA-N 1 2 352.453 2.746 50 30 FFEALO CC(C)c1nc(OCC[NH+]2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020676496 211293707 /nfs/dbraw/zinc/29/37/07/211293707.db2.gz QNUQECKUSZVNLL-UHFFFAOYSA-N 1 2 359.470 2.639 50 30 FFEALO COc1cccc(N2CC[NH+](CC(=O)N(C)C3(C#N)CCCCC3)CC2)c1 ZINC000057480059 263412078 /nfs/dbraw/zinc/41/20/78/263412078.db2.gz AEQBXIXUNPAUPW-UHFFFAOYSA-N 1 2 370.497 2.502 50 30 FFEALO C[N@@H+]1Cc2c(c(C#N)c(SCCC#N)nc2N2CCOCC2)CC1(C)C ZINC000013138500 506930849 /nfs/dbraw/zinc/93/08/49/506930849.db2.gz ILZFCNJYFFIJRD-UHFFFAOYSA-N 1 2 371.510 2.562 50 30 FFEALO C[N@H+]1Cc2c(c(C#N)c(SCCC#N)nc2N2CCOCC2)CC1(C)C ZINC000013138500 506930859 /nfs/dbraw/zinc/93/08/59/506930859.db2.gz ILZFCNJYFFIJRD-UHFFFAOYSA-N 1 2 371.510 2.562 50 30 FFEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3ccncc3)C2)cn1 ZINC000095529819 508196863 /nfs/dbraw/zinc/19/68/63/508196863.db2.gz IKMDVAXGVJBUDR-GOSISDBHSA-N 1 2 372.432 2.613 50 30 FFEALO COc1c(C)c[nH+]c(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)c1C ZINC000065453897 210099888 /nfs/dbraw/zinc/09/98/88/210099888.db2.gz DGUKIELERVDZRD-UHFFFAOYSA-N 1 2 352.434 2.759 50 30 FFEALO N#Cc1ccc(C[NH+]2CCC(NS(=O)(=O)c3ccccc3)CC2)c(F)c1 ZINC000025050714 211421611 /nfs/dbraw/zinc/42/16/11/211421611.db2.gz XXFJPLZLLAAWES-UHFFFAOYSA-N 1 2 373.453 2.640 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000022357623 211349192 /nfs/dbraw/zinc/34/91/92/211349192.db2.gz VIUZOXBUEPQHSB-UHFFFAOYSA-N 1 2 371.444 2.702 50 30 FFEALO C[C@@H](Cn1cc[nH+]c1)CN1C(=O)C(=Cc2ccc(C#N)cc2)NC1=S ZINC000000988126 210299083 /nfs/dbraw/zinc/29/90/83/210299083.db2.gz ARAZJOFXSWSELB-TUTDSIAXSA-N 1 2 351.435 2.560 50 30 FFEALO Cc1ccc(-c2noc(C[NH+]3CCN(c4ccc(C#N)nc4)CC3)n2)cc1 ZINC000075105301 136150100 /nfs/dbraw/zinc/15/01/00/136150100.db2.gz QONYPTZXUCLQCA-UHFFFAOYSA-N 1 2 360.421 2.634 50 30 FFEALO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000007050232 506528752 /nfs/dbraw/zinc/52/87/52/506528752.db2.gz RWYFXRCXEWSQIS-CQSZACIVSA-N 1 2 352.419 2.783 50 30 FFEALO Cc1cccc(N2CC[NH+](CC(=O)NC3(C#N)CCCCC3)CC2)c1C ZINC000012543540 506876555 /nfs/dbraw/zinc/87/65/55/506876555.db2.gz LCFQQUGFDCIUII-UHFFFAOYSA-N 1 2 354.498 2.768 50 30 FFEALO CCOc1ccccc1OC1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1 ZINC000058245329 521557873 /nfs/dbraw/zinc/55/78/73/521557873.db2.gz AAAQLDUXUJNXKH-UHFFFAOYSA-N 1 2 371.481 2.881 50 30 FFEALO N#CCCN(CC[NH+]1CCOCC1)Cc1ccc(F)c(Br)c1 ZINC000072308634 526455932 /nfs/dbraw/zinc/45/59/32/526455932.db2.gz NVMYNSWDWIBXID-UHFFFAOYSA-N 1 2 370.266 2.636 50 30 FFEALO Cc1noc(C)c1[C@@H](C)C(=O)N1CC[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000225356899 210177760 /nfs/dbraw/zinc/17/77/60/210177760.db2.gz OXSUASSFLQNYDT-HUUCEWRRSA-N 1 2 366.465 3.000 50 30 FFEALO Cc1noc(C)c1[C@@H](C)C(=O)N1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000225356899 210177764 /nfs/dbraw/zinc/17/77/64/210177764.db2.gz OXSUASSFLQNYDT-HUUCEWRRSA-N 1 2 366.465 3.000 50 30 FFEALO Cc1ccc(C#N)c(S(=O)(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)c1 ZINC000022629702 211358891 /nfs/dbraw/zinc/35/88/91/211358891.db2.gz SOKKSNJRKXLYKI-QGZVFWFLSA-N 1 2 369.490 2.934 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)cc1 ZINC000040130526 506472671 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ZINC000058121525 507373340 /nfs/dbraw/zinc/37/33/40/507373340.db2.gz ZKQUGICNSOHMBK-UHFFFAOYSA-N 1 2 370.840 2.678 50 30 FFEALO NC(=[NH+]OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(Cl)c1 ZINC000050514123 507689483 /nfs/dbraw/zinc/68/94/83/507689483.db2.gz ZAROEGCROROEMI-UHFFFAOYSA-N 1 2 363.757 2.952 50 30 FFEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000170603586 509678114 /nfs/dbraw/zinc/67/81/14/509678114.db2.gz ZSYSCEYMULATDE-KRWDZBQOSA-N 1 2 369.490 2.594 50 30 FFEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000170603586 509678120 /nfs/dbraw/zinc/67/81/20/509678120.db2.gz ZSYSCEYMULATDE-KRWDZBQOSA-N 1 2 369.490 2.594 50 30 FFEALO C=CC[NH+]1CCN(C(=O)c2cccc(-c3ccc(CCO)cc3)c2)CC1 ZINC000426531504 513971171 /nfs/dbraw/zinc/97/11/71/513971171.db2.gz AGQCXUUWFFXAHB-UHFFFAOYSA-N 1 2 350.462 2.832 50 30 FFEALO CC(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004819748 519838045 /nfs/dbraw/zinc/83/80/45/519838045.db2.gz AQHGLCRDMZZSLU-UHFFFAOYSA-N 1 2 357.366 2.961 50 30 FFEALO Cc1cc(C)c(C)c(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000004913170 524246450 /nfs/dbraw/zinc/24/64/50/524246450.db2.gz FCOULURUUVNUHT-UHFFFAOYSA-N 1 2 357.366 2.763 50 30 FFEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccccc1 ZINC000020310624 220319583 /nfs/dbraw/zinc/31/95/83/220319583.db2.gz RMPWZPKOXLXJSN-SFHVURJKSA-N 1 2 366.417 2.532 50 30 FFEALO N#Cc1ccccc1/C=C\C(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000096930881 222142820 /nfs/dbraw/zinc/14/28/20/222142820.db2.gz KZLYWZHJKWUOFV-KUFMOJEASA-N 1 2 361.445 2.761 50 30 FFEALO CCN(CC)c1ccc(C=[NH+]Nc2cc(C)nc(N3CCOCC3)n2)cc1 ZINC000004819904 506397796 /nfs/dbraw/zinc/39/77/96/506397796.db2.gz QFJYKFSQMJCCET-RCCKNPSSSA-N 1 2 368.485 2.914 50 30 FFEALO Cn1cc[nH+]c1[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000009338195 506691257 /nfs/dbraw/zinc/69/12/57/506691257.db2.gz HCBFQBRYNWGYAE-LJQANCHMSA-N 1 2 364.380 2.715 50 30 FFEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccco2)c1C#N ZINC000012601221 506881915 /nfs/dbraw/zinc/88/19/15/506881915.db2.gz IXHTXLRBNUREQF-QGZVFWFLSA-N 1 2 370.453 2.819 50 30 FFEALO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccco2)c1C#N ZINC000012601221 506881923 /nfs/dbraw/zinc/88/19/23/506881923.db2.gz IXHTXLRBNUREQF-QGZVFWFLSA-N 1 2 370.453 2.819 50 30 FFEALO N#Cc1ccccc1C[NH+]1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000029935242 507796941 /nfs/dbraw/zinc/79/69/41/507796941.db2.gz BQWLBIUEUQDEBI-UHFFFAOYSA-N 1 2 373.453 2.640 50 30 FFEALO CC1(C)C[N@H+](CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CCS1 ZINC000075107718 508083335 /nfs/dbraw/zinc/08/33/35/508083335.db2.gz MIPSHPWNHGJRCO-UHFFFAOYSA-N 1 2 355.467 2.510 50 30 FFEALO CC1(C)C[N@@H+](CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CCS1 ZINC000075107718 508083338 /nfs/dbraw/zinc/08/33/38/508083338.db2.gz MIPSHPWNHGJRCO-UHFFFAOYSA-N 1 2 355.467 2.510 50 30 FFEALO CC(=O)N1CCC[N@@H+](CC(=O)Nc2ccccc2S[C@H](C)CC#N)CC1 ZINC000095953637 508199336 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C=CCOc1ccc(C(=O)N2CC[NH+](CCc3ccccn3)CC2)cc1 ZINC000020897242 210156129 /nfs/dbraw/zinc/15/61/29/210156129.db2.gz GIIZBNXBGASEJP-UHFFFAOYSA-N 1 2 351.450 2.647 50 30 FFEALO C[C@H](NC(=S)NCC[NH+]1CCOCC1)C12CC3CC(CC(C3)C1)C2 ZINC000013497614 211037788 /nfs/dbraw/zinc/03/77/88/211037788.db2.gz KMFOWMZNQZGALG-ISOUWHGUSA-N 1 2 351.560 2.799 50 30 FFEALO COc1ccc(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1F ZINC000012911302 211007924 /nfs/dbraw/zinc/00/79/24/211007924.db2.gz KMJKJXTUMVGMIG-UHFFFAOYSA-N 1 2 367.424 2.593 50 30 FFEALO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccccc1 ZINC000020310628 220320393 /nfs/dbraw/zinc/32/03/93/220320393.db2.gz RMPWZPKOXLXJSN-GOSISDBHSA-N 1 2 366.417 2.532 50 30 FFEALO Cc1nc(/C=C\C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cs1 ZINC000096940615 222145556 /nfs/dbraw/zinc/14/55/56/222145556.db2.gz GJJIFPVIBIXTBA-SREVYHEPSA-N 1 2 352.463 2.681 50 30 FFEALO CCOc1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000005013582 263337890 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FFEALO C#CCN(Cc1ccco1)C(=O)c1cc(Cn2c(C)[nH+]c3ccccc32)n[nH]1 ZINC000012203221 219968148 /nfs/dbraw/zinc/96/81/48/219968148.db2.gz RZOJNQVLJAHSPD-UHFFFAOYSA-N 1 2 373.416 2.985 50 30 FFEALO OCC[C@@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)cc1 ZINC000020205988 220317972 /nfs/dbraw/zinc/31/79/72/220317972.db2.gz VWUCBXXXIYMUNT-JOCHJYFZSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)cc1 ZINC000020205988 220317974 /nfs/dbraw/zinc/31/79/74/220317974.db2.gz VWUCBXXXIYMUNT-JOCHJYFZSA-N 1 2 352.453 2.746 50 30 FFEALO CCCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2cc(C#N)c(=O)[nH]c2C)C1 ZINC000095356253 508174419 /nfs/dbraw/zinc/17/44/19/508174419.db2.gz IQYTYMFZFQDHNG-OAHLLOKOSA-N 1 2 367.453 2.984 50 30 FFEALO N#Cc1ccc(CS(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)c(F)c1 ZINC000440051737 513236018 /nfs/dbraw/zinc/23/60/18/513236018.db2.gz JKNJNIWYPZJSIN-UHFFFAOYSA-N 1 2 370.409 2.503 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccccc2Br)CC1 ZINC000020311820 518863742 /nfs/dbraw/zinc/86/37/42/518863742.db2.gz KQKJOKSCRVFCSX-CYBMUJFWSA-N 1 2 353.260 2.547 50 30 FFEALO C=CCc1cc(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1OCC ZINC000055037194 519130265 /nfs/dbraw/zinc/13/02/65/519130265.db2.gz OGHXNIQBKOWLLQ-FQEVSTJZSA-N 1 2 358.482 2.637 50 30 FFEALO C[NH+]1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1 ZINC000020230609 523875055 /nfs/dbraw/zinc/87/50/55/523875055.db2.gz QNEVORVZRNTZHW-UHFFFAOYSA-N 1 2 358.492 2.548 50 30 FFEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccncc2)O3)CC1 ZINC000020533472 220331855 /nfs/dbraw/zinc/33/18/55/220331855.db2.gz DTJLNOOZHIYFJQ-UYRXBGFRSA-N 1 2 365.433 2.541 50 30 FFEALO C/C(=C\c1cc(Cl)ccc1O)C[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000065395866 221211050 /nfs/dbraw/zinc/21/10/50/221211050.db2.gz XMXMWHVOYQJOMI-GXDHUFHOSA-N 1 2 369.856 2.933 50 30 FFEALO C#CCOc1coc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1=O ZINC000056949767 507130647 /nfs/dbraw/zinc/13/06/47/507130647.db2.gz WEVFIVNNQTWUHW-UHFFFAOYSA-N 1 2 358.825 2.627 50 30 FFEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@@H+]1CC[C@H]1Cc1ccccc1 ZINC000072311988 507775502 /nfs/dbraw/zinc/77/55/02/507775502.db2.gz RAWSORZWUFYHGX-FQEVSTJZSA-N 1 2 371.444 2.999 50 30 FFEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@H+]1CC[C@H]1Cc1ccccc1 ZINC000072311988 507775506 /nfs/dbraw/zinc/77/55/06/507775506.db2.gz RAWSORZWUFYHGX-FQEVSTJZSA-N 1 2 371.444 2.999 50 30 FFEALO C#CC[NH+]1CCN(Cn2ncc3c2cccc3OCc2ccccc2)CC1 ZINC000078876024 507914292 /nfs/dbraw/zinc/91/42/92/507914292.db2.gz FAURXGYLNRKXOJ-UHFFFAOYSA-N 1 2 360.461 2.824 50 30 FFEALO Cc1ccc(C#C[C@@H](c2ccccc2OCCO)[NH+]2CCSCC2)nc1 ZINC000095523185 508194853 /nfs/dbraw/zinc/19/48/53/508194853.db2.gz HYTVVNXXPSRZFB-FQEVSTJZSA-N 1 2 368.502 2.903 50 30 FFEALO N#Cc1ccc(F)c(CS(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)c1 ZINC000120796015 509066072 /nfs/dbraw/zinc/06/60/72/509066072.db2.gz HSFYQTRIPDYHEB-UHFFFAOYSA-N 1 2 370.409 2.503 50 30 FFEALO Cc1noc(C)c1[C@H](C)C(=O)N1CC[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000170596492 509673405 /nfs/dbraw/zinc/67/34/05/509673405.db2.gz OXSUASSFLQNYDT-GJZGRUSLSA-N 1 2 366.465 3.000 50 30 FFEALO Cc1noc(C)c1[C@H](C)C(=O)N1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@@H]1C ZINC000170596492 509673411 /nfs/dbraw/zinc/67/34/11/509673411.db2.gz OXSUASSFLQNYDT-GJZGRUSLSA-N 1 2 366.465 3.000 50 30 FFEALO CC(=[NH+]Cc1cccnc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000102775743 518458076 /nfs/dbraw/zinc/45/80/76/518458076.db2.gz OMDVVIZEKZSLDF-UDWIEESQSA-N 1 2 351.366 2.786 50 30 FFEALO OCC[C@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)c(F)c1 ZINC000020992757 527571623 /nfs/dbraw/zinc/57/16/23/527571623.db2.gz BCJNNILRRGVKGY-FQEVSTJZSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)c(F)c1 ZINC000020992757 527571631 /nfs/dbraw/zinc/57/16/31/527571631.db2.gz BCJNNILRRGVKGY-FQEVSTJZSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000020992757 527571637 /nfs/dbraw/zinc/57/16/37/527571637.db2.gz BCJNNILRRGVKGY-FQEVSTJZSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@H+]1Cc1ccc(F)c(F)c1 ZINC000020992757 527571641 /nfs/dbraw/zinc/57/16/41/527571641.db2.gz BCJNNILRRGVKGY-FQEVSTJZSA-N 1 2 370.443 2.885 50 30 FFEALO COc1ccccc1N1CC[NH+]([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000057406028 537069378 /nfs/dbraw/zinc/06/93/78/537069378.db2.gz KTTYNZCVKJHDHL-INIZCTEOSA-N 1 2 364.449 2.716 50 30 FFEALO Cc1ccccc1NC(=NC(=O)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000046133631 570928936 /nfs/dbraw/zinc/92/89/36/570928936.db2.gz YUQCOBCNYXWMBL-UHFFFAOYSA-N 1 2 366.465 2.525 50 30 FFEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(OC)cc2)c1=[NH2+] ZINC000020267801 220320916 /nfs/dbraw/zinc/32/09/16/220320916.db2.gz WRFIQSLSDHSYOQ-HNNXBMFYSA-N 1 2 353.422 2.557 50 30 FFEALO Cc1cccn2c1[nH+]c1c2[C@H](c2ccc(C#CC(C)(C)O)cc2)CC(=O)NC1 ZINC000065396243 221211365 /nfs/dbraw/zinc/21/13/65/221211365.db2.gz QRJMDXSLFGCGTO-SFHVURJKSA-N 1 2 373.456 2.917 50 30 FFEALO COc1cc2c(cc1OC)C[N@@H+]([C@H](C)C(=O)Nc1cccc(C#N)c1)CC2 ZINC000003407538 506329130 /nfs/dbraw/zinc/32/91/30/506329130.db2.gz PXNVTDIQABDMMW-CQSZACIVSA-N 1 2 365.433 2.961 50 30 FFEALO COc1cc2c(cc1OC)C[N@H+]([C@H](C)C(=O)Nc1cccc(C#N)c1)CC2 ZINC000003407538 506329134 /nfs/dbraw/zinc/32/91/34/506329134.db2.gz PXNVTDIQABDMMW-CQSZACIVSA-N 1 2 365.433 2.961 50 30 FFEALO N#Cc1cccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)c1 ZINC000033047813 506329454 /nfs/dbraw/zinc/32/94/54/506329454.db2.gz ZOJYOQPNXYNGLX-QGZVFWFLSA-N 1 2 359.451 2.657 50 30 FFEALO N#Cc1ccccc1OCC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033531195 506359623 /nfs/dbraw/zinc/35/96/23/506359623.db2.gz IVJMOPRKYIFVQB-TWGQIWQCSA-N 1 2 361.445 2.795 50 30 FFEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000012976348 506920066 /nfs/dbraw/zinc/92/00/66/506920066.db2.gz DUFTWKZLIRFRMM-UHFFFAOYSA-N 1 2 361.405 2.608 50 30 FFEALO CNC(=O)c1ccc(C[N@H+](CC(=O)Nc2sccc2C#N)C2CC2)cc1 ZINC000025189653 507474220 /nfs/dbraw/zinc/47/42/20/507474220.db2.gz WKZMTNWTQOTSHW-UHFFFAOYSA-N 1 2 368.462 2.582 50 30 FFEALO CNC(=O)c1ccc(C[N@@H+](CC(=O)Nc2sccc2C#N)C2CC2)cc1 ZINC000025189653 507474226 /nfs/dbraw/zinc/47/42/26/507474226.db2.gz WKZMTNWTQOTSHW-UHFFFAOYSA-N 1 2 368.462 2.582 50 30 FFEALO N#Cc1cccc(C[NH+]2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1 ZINC000077376581 508306799 /nfs/dbraw/zinc/30/67/99/508306799.db2.gz VDWCFZAEAONCHW-UHFFFAOYSA-N 1 2 371.444 2.702 50 30 FFEALO COC(=O)c1ccc(CO[NH+]=C(N)c2cc(Cl)c(N)c(Cl)c2)o1 ZINC000004390204 522043184 /nfs/dbraw/zinc/04/31/84/522043184.db2.gz PPORYOHGRNWZKM-UHFFFAOYSA-N 1 2 358.181 2.792 50 30 FFEALO [NH2+]=C(NOC(=O)COc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000005102010 526809488 /nfs/dbraw/zinc/80/94/88/526809488.db2.gz FVLGCUAMVKMQSN-UHFFFAOYSA-N 1 2 365.345 2.991 50 30 FFEALO CC(=O)c1ccc2c(c1)CC[N@H+]([C@H]1CCN(c3ccc(C#N)cc3)C1=O)CC2 ZINC000677380047 987758624 /nfs/dbraw/zinc/75/86/24/987758624.db2.gz PJUKGMXWXDPPQZ-QFIPXVFZSA-N 1 2 373.456 2.967 50 30 FFEALO CC(=O)c1ccc2c(c1)CC[N@@H+]([C@H]1CCN(c3ccc(C#N)cc3)C1=O)CC2 ZINC000677380047 987758630 /nfs/dbraw/zinc/75/86/30/987758630.db2.gz PJUKGMXWXDPPQZ-QFIPXVFZSA-N 1 2 373.456 2.967 50 30 FFEALO COCC[NH+](CCOC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020503678 220331575 /nfs/dbraw/zinc/33/15/75/220331575.db2.gz KCJLWGAOJIQURZ-PDGQHHTCSA-N 1 2 373.405 2.696 50 30 FFEALO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000084475263 132198819 /nfs/dbraw/zinc/19/88/19/132198819.db2.gz DKXPNVGCKAHLRS-BEFAXECRSA-N 1 2 362.905 2.905 50 30 FFEALO CCn1c2ccccc2[nH+]c1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000033106627 506335806 /nfs/dbraw/zinc/33/58/06/506335806.db2.gz ZBGYUNKNVMQDCR-UHFFFAOYSA-N 1 2 359.433 2.890 50 30 FFEALO Cc1ccc(NC(=O)C[N@@H+](C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1 ZINC000008472317 506652228 /nfs/dbraw/zinc/65/22/28/506652228.db2.gz VBBAZNANOBMTJD-QGZVFWFLSA-N 1 2 370.497 2.939 50 30 FFEALO Cc1ccc(NC(=O)C[N@H+](C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1 ZINC000008472317 506652235 /nfs/dbraw/zinc/65/22/35/506652235.db2.gz VBBAZNANOBMTJD-QGZVFWFLSA-N 1 2 370.497 2.939 50 30 FFEALO N#Cc1c(N)sc2c1CCN(c1[nH+]cnc3c1cnn3-c1ccccc1)C2 ZINC000009256846 506687501 /nfs/dbraw/zinc/68/75/01/506687501.db2.gz CWQRWUBWUPAYFD-UHFFFAOYSA-N 1 2 373.445 2.894 50 30 FFEALO CCCCc1[nH]cc(-c2c(C#N)c(N)nc3c2CN(C(=O)OCC)CC3)[nH+]1 ZINC000072144145 507756344 /nfs/dbraw/zinc/75/63/44/507756344.db2.gz KMWWBBBTZALDTL-UHFFFAOYSA-N 1 2 368.441 2.783 50 30 FFEALO COc1cccc(N2CC[NH+]([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1 ZINC000057406518 537125157 /nfs/dbraw/zinc/12/51/57/537125157.db2.gz NFFSWWOPHMVIDI-INIZCTEOSA-N 1 2 364.449 2.716 50 30 FFEALO Cc1ccc(C#N)c(S(=O)(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)c1 ZINC000022629705 220393258 /nfs/dbraw/zinc/39/32/58/220393258.db2.gz SOKKSNJRKXLYKI-KRWDZBQOSA-N 1 2 369.490 2.934 50 30 FFEALO CN(CCc1ccccn1)c1[nH+]cccc1CNC(=O)c1ccc(C#N)cc1 ZINC000067675302 221269266 /nfs/dbraw/zinc/26/92/66/221269266.db2.gz AVVGECGYTBKJFM-UHFFFAOYSA-N 1 2 371.444 2.957 50 30 FFEALO CN(C)c1ccc(C=[NH+]Nc2ncnc3c2ncn3Cc2ccco2)cc1 ZINC000005342418 263339981 /nfs/dbraw/zinc/33/99/81/263339981.db2.gz PLQHKBQOPGFDDL-AUEPDCJTSA-N 1 2 361.409 2.980 50 30 FFEALO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000008708746 506662345 /nfs/dbraw/zinc/66/23/45/506662345.db2.gz HMJRIRWKJRVSPH-OAHLLOKOSA-N 1 2 371.824 2.922 50 30 FFEALO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)C[C@@H]1COc2ccccc2O1 ZINC000008708746 506662349 /nfs/dbraw/zinc/66/23/49/506662349.db2.gz HMJRIRWKJRVSPH-OAHLLOKOSA-N 1 2 371.824 2.922 50 30 FFEALO C[C@@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023732421 507369989 /nfs/dbraw/zinc/36/99/89/507369989.db2.gz CBLVPJDXPSGKBJ-INIZCTEOSA-N 1 2 355.463 2.626 50 30 FFEALO N#Cc1cc(F)ccc1N1CC[NH+]([C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000078254824 507850870 /nfs/dbraw/zinc/85/08/70/507850870.db2.gz QEIQCBFFFNYLAR-HXUWFJFHSA-N 1 2 364.424 2.625 50 30 FFEALO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(CC(=O)NC2CCCCC2)CC1 ZINC000186281664 509621161 /nfs/dbraw/zinc/62/11/61/509621161.db2.gz MBWMGKKXKBYBRT-KRWDZBQOSA-N 1 2 354.498 2.686 50 30 FFEALO C[N@H+](CC(=O)N(CCC#N)CCC#N)Cc1csc(Br)c1 ZINC000069947871 522423279 /nfs/dbraw/zinc/42/32/79/522423279.db2.gz ADKRXHLJOHFUJY-UHFFFAOYSA-N 1 2 369.288 2.598 50 30 FFEALO C[N@@H+](CC(=O)N(CCC#N)CCC#N)Cc1csc(Br)c1 ZINC000069947871 522423288 /nfs/dbraw/zinc/42/32/88/522423288.db2.gz ADKRXHLJOHFUJY-UHFFFAOYSA-N 1 2 369.288 2.598 50 30 FFEALO Cc1c(C=[NH+]Nc2cccc([N+](=O)[O-])c2)n(C)n(-c2ccccc2)c1=O ZINC000254399502 1014361774 /nfs/dbraw/zinc/36/17/74/1014361774.db2.gz SRAPGLYQLKXCRP-UHFFFAOYSA-N 1 2 351.366 2.839 50 30 FFEALO C#CCCC1(CCC(=O)N2CC[NH+](Cc3ccccc3OC)CC2)N=N1 ZINC000952879640 1011006257 /nfs/dbraw/zinc/00/62/57/1011006257.db2.gz GCEALHDTFWNRRZ-UHFFFAOYSA-N 1 2 354.454 2.695 50 30 FFEALO OCC#Cc1csc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2cccc(O)c2)c1 ZINC000067446755 221254063 /nfs/dbraw/zinc/25/40/63/221254063.db2.gz UZEHOOKGQOSRFJ-FQEVSTJZSA-N 1 2 365.458 2.668 50 30 FFEALO COc1ccc(-c2cc(-c3c[nH+]cn3C)c(C#N)c(N)n2)c(OC)c1OC ZINC000071765290 221373033 /nfs/dbraw/zinc/37/30/33/221373033.db2.gz HVNSFPXKCMOOMN-UHFFFAOYSA-N 1 2 365.393 2.629 50 30 FFEALO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccccc1O)[N@H+](C)CC3)OCO2 ZINC000004041751 506354982 /nfs/dbraw/zinc/35/49/82/506354982.db2.gz CIKFNCZXZHSFRE-JTMDUIFQSA-N 1 2 370.405 2.927 50 30 biogenic FFEALO COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccccc1O)[N@@H+](C)CC3)OCO2 ZINC000004041751 506354991 /nfs/dbraw/zinc/35/49/91/506354991.db2.gz CIKFNCZXZHSFRE-JTMDUIFQSA-N 1 2 370.405 2.927 50 30 biogenic FFEALO COC(=O)c1c(/N=C/c2cccc(OC)c2O)sc2c1CC[N@H+](C)C2 ZINC000033334664 506358136 /nfs/dbraw/zinc/35/81/36/506358136.db2.gz HWGHVWXWOQVQGH-DJKKODMXSA-N 1 2 360.435 2.987 50 30 FFEALO COC(=O)c1c(/N=C/c2cccc(OC)c2O)sc2c1CC[N@@H+](C)C2 ZINC000033334664 506358145 /nfs/dbraw/zinc/35/81/45/506358145.db2.gz HWGHVWXWOQVQGH-DJKKODMXSA-N 1 2 360.435 2.987 50 30 FFEALO CCC(=O)NC(O[NH+]=C(N)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000005701707 506455259 /nfs/dbraw/zinc/45/52/59/506455259.db2.gz LXMZDLSCFCKXHE-UHFFFAOYSA-N 1 2 357.254 2.671 50 30 FFEALO C=CCN1C(SCc2c(F)cccc2Cl)=[NH+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009418980 506695826 /nfs/dbraw/zinc/69/58/26/506695826.db2.gz RCXSRYNZPMEBDU-ZIAGYGMSSA-N 1 2 374.890 2.736 50 30 FFEALO N#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3Cc3ccncc3)CC2)cn1 ZINC000095507231 508192053 /nfs/dbraw/zinc/19/20/53/508192053.db2.gz ASWCMUNXQQJBDV-UHFFFAOYSA-N 1 2 372.432 2.613 50 30 FFEALO C=CCNC(=O)C[NH+]1CCN(Cc2csc(C3CCCCC3)n2)CC1 ZINC000095949335 508198320 /nfs/dbraw/zinc/19/83/20/508198320.db2.gz DVIRMLSVUSUZDF-UHFFFAOYSA-N 1 2 362.543 2.611 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@@H](CC)Oc2ccc(Br)cc2)CC1 ZINC000020572951 518863196 /nfs/dbraw/zinc/86/31/96/518863196.db2.gz ZFYTXLVTLPAUMO-MRXNPFEDSA-N 1 2 367.287 2.937 50 30 FFEALO COc1ccccc1NC(=O)CO[NH+]=C(N)c1cccc(C(F)(F)F)c1 ZINC000008718845 524595464 /nfs/dbraw/zinc/59/54/64/524595464.db2.gz STSZSLUQRBRLKR-UHFFFAOYSA-N 1 2 367.327 2.990 50 30 FFEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2csnn2)cc1 ZINC000004389505 526811434 /nfs/dbraw/zinc/81/14/34/526811434.db2.gz YAOCTHMUFARFFA-UHFFFAOYSA-N 1 2 369.362 2.591 50 30 FFEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)CC(=O)Nc1ccc(F)cc1 ZINC000008750588 204343686 /nfs/dbraw/zinc/34/36/86/204343686.db2.gz UMLRRWMSUZATNT-HNNXBMFYSA-N 1 2 374.460 2.769 50 30 FFEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+](C)CC(=O)Nc1ccc(F)cc1 ZINC000008750588 204343691 /nfs/dbraw/zinc/34/36/91/204343691.db2.gz UMLRRWMSUZATNT-HNNXBMFYSA-N 1 2 374.460 2.769 50 30 FFEALO Cc1ccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2cc(C#CCO)cs2)o1 ZINC000067851993 205027967 /nfs/dbraw/zinc/02/79/67/205027967.db2.gz CJRWKIQGBDZUDO-LJQANCHMSA-N 1 2 353.447 2.864 50 30 FFEALO Clc1ccc(-c2[nH+]c(/C=N/NN3CCOCC3)c3ccccn32)cc1 ZINC000007998461 206215063 /nfs/dbraw/zinc/21/50/63/206215063.db2.gz PBVIEWDDWUITAE-DEDYPNTBSA-N 1 2 355.829 2.825 50 30 FFEALO N#Cc1cc(C(=O)c2ccccc2)[nH]c1N1CCN(c2cccc[nH+]2)CC1 ZINC000001396619 132381811 /nfs/dbraw/zinc/38/18/11/132381811.db2.gz HFYJLGRCXIJVDG-UHFFFAOYSA-N 1 2 357.417 2.839 50 30 FFEALO N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000058152195 136130504 /nfs/dbraw/zinc/13/05/04/136130504.db2.gz DBSZYEDBKJTHFQ-UHFFFAOYSA-N 1 2 354.841 2.972 50 30 FFEALO Cn1cc(C[N@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cn1 ZINC000017073838 507115684 /nfs/dbraw/zinc/11/56/84/507115684.db2.gz XAFGOMCUDNTVHL-UHFFFAOYSA-N 1 2 357.483 2.693 50 30 FFEALO Cn1cc(C[N@@H+](C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cn1 ZINC000017073838 507115688 /nfs/dbraw/zinc/11/56/88/507115688.db2.gz XAFGOMCUDNTVHL-UHFFFAOYSA-N 1 2 357.483 2.693 50 30 FFEALO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccccc1F ZINC000019224280 507160264 /nfs/dbraw/zinc/16/02/64/507160264.db2.gz CINJICUMTXDDLB-NRFANRHFSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@H+]1Cc1ccccc1F ZINC000019224280 507160271 /nfs/dbraw/zinc/16/02/71/507160271.db2.gz CINJICUMTXDDLB-NRFANRHFSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccccc1F ZINC000019224280 507160276 /nfs/dbraw/zinc/16/02/76/507160276.db2.gz CINJICUMTXDDLB-NRFANRHFSA-N 1 2 352.453 2.746 50 30 FFEALO OCC[C@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccccc1F ZINC000019224280 507160282 /nfs/dbraw/zinc/16/02/82/507160282.db2.gz CINJICUMTXDDLB-NRFANRHFSA-N 1 2 352.453 2.746 50 30 FFEALO N#Cc1ccccc1NC(=O)C(=O)NCCCn1cc[nH+]c1-c1ccccc1 ZINC000096096575 508205082 /nfs/dbraw/zinc/20/50/82/508205082.db2.gz XXOYOXMEFSUWKT-UHFFFAOYSA-N 1 2 373.416 2.567 50 30 FFEALO O=S(=O)(/C=C/c1ccccc1)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000075165090 527157390 /nfs/dbraw/zinc/15/73/90/527157390.db2.gz PTKBUAOVWFQSDX-GHRIWEEISA-N 1 2 366.486 2.638 50 30 FFEALO O=S(=O)(/C=C/c1ccccc1)NCC#CC[N@H+]1CCc2ccccc2C1 ZINC000075165090 527157397 /nfs/dbraw/zinc/15/73/97/527157397.db2.gz PTKBUAOVWFQSDX-GHRIWEEISA-N 1 2 366.486 2.638 50 30 FFEALO CCc1[nH+]ccn1[C@H]1CCCN(C(=O)NCc2cn3ccccc3n2)C1 ZINC000329304721 971050573 /nfs/dbraw/zinc/05/05/73/971050573.db2.gz OLPYYVHMBRIWAF-INIZCTEOSA-N 1 2 352.442 2.844 50 30 FFEALO CCOc1cc(C(=O)ONC(=[NH2+])c2ccncc2)cc(OCC)c1OCC ZINC000004178303 204126502 /nfs/dbraw/zinc/12/65/02/204126502.db2.gz UHXCPZAZSFUTBZ-UHFFFAOYSA-N 1 2 373.409 2.755 50 30 FFEALO COc1ccc(-c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1OC ZINC000005996150 204233454 /nfs/dbraw/zinc/23/34/54/204233454.db2.gz RAAAMPCMYOBGGM-UHFFFAOYSA-N 1 2 353.382 2.929 50 30 FFEALO N#Cc1cccc(NC(=O)C2CC[NH+](Cc3nc(C4CC4)no3)CC2)c1 ZINC000058227256 205265914 /nfs/dbraw/zinc/26/59/14/205265914.db2.gz KLMNMFHOMNNLIJ-UHFFFAOYSA-N 1 2 351.410 2.669 50 30 FFEALO CC(C)[C@H](NC(=O)c1ccco1)C(=O)ONC(=[NH2+])c1ccccc1Cl ZINC000008986256 263358104 /nfs/dbraw/zinc/35/81/04/263358104.db2.gz FZHIMSAMYSFHIT-AWEZNQCLSA-N 1 2 363.801 2.551 50 30 FFEALO C[NH+]1CCN(C2=C(Nc3cccc(F)c3)C(=O)c3ccccc3C2=O)CC1 ZINC000020060314 507209487 /nfs/dbraw/zinc/20/94/87/507209487.db2.gz RJJQNBGQXGZMHV-UHFFFAOYSA-N 1 2 365.408 2.776 50 30 FFEALO N#CCCN(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(Cl)cc1 ZINC000020230662 507214647 /nfs/dbraw/zinc/21/46/47/507214647.db2.gz LNHXGRSZHJYCKB-UHFFFAOYSA-N 1 2 366.918 2.975 50 30 FFEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccc(F)c2)O3)CC1 ZINC000020518751 507224793 /nfs/dbraw/zinc/22/47/93/507224793.db2.gz RZDWJIIYFGYGHS-UNOMPAQXSA-N 1 2 368.408 2.895 50 30 FFEALO C=CCNC(=O)c1ccc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000034684251 518934045 /nfs/dbraw/zinc/93/40/45/518934045.db2.gz AXLBNJHDRNSJPL-UHFFFAOYSA-N 1 2 355.438 2.526 50 30 FFEALO COc1cccc(N2CC[NH+]([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1 ZINC000057406519 537125366 /nfs/dbraw/zinc/12/53/66/537125366.db2.gz NFFSWWOPHMVIDI-MRXNPFEDSA-N 1 2 364.449 2.716 50 30 FFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC=C(C)C ZINC000012578845 988330532 /nfs/dbraw/zinc/33/05/32/988330532.db2.gz ICKOIVISVWEHAC-GOSISDBHSA-N 1 2 359.514 2.657 50 30 FFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC=C(C)C ZINC000012578845 988330542 /nfs/dbraw/zinc/33/05/42/988330542.db2.gz ICKOIVISVWEHAC-GOSISDBHSA-N 1 2 359.514 2.657 50 30 FFEALO N#Cc1ccccc1C[N@H+]1CCCN(C(=O)c2ccc(Cl)cn2)CC1 ZINC001529101852 1062163353 /nfs/dbraw/zinc/16/33/53/1062163353.db2.gz OPLZCQCSILADTA-UHFFFAOYSA-N 1 2 354.841 2.955 50 30 FFEALO N#Cc1ccccc1C[N@@H+]1CCCN(C(=O)c2ccc(Cl)cn2)CC1 ZINC001529101852 1062163365 /nfs/dbraw/zinc/16/33/65/1062163365.db2.gz OPLZCQCSILADTA-UHFFFAOYSA-N 1 2 354.841 2.955 50 30 FFEALO C[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)CC1 ZINC000022575493 203927305 /nfs/dbraw/zinc/92/73/05/203927305.db2.gz QYXNSUPMGWMJJW-UYRXBGFRSA-N 1 2 350.418 2.756 50 30 FFEALO N#CC1(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)CCCCC1 ZINC000035361671 506382535 /nfs/dbraw/zinc/38/25/35/506382535.db2.gz RVLQPXZGNDPCEA-UHFFFAOYSA-N 1 2 360.889 2.805 50 30 FFEALO N#CC1=C(O)NC(Nc2ccccc2)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000016626337 507100571 /nfs/dbraw/zinc/10/05/71/507100571.db2.gz OENRGXCESPRYLW-IBGZPJMESA-N 1 2 373.460 2.759 50 30 FFEALO C[NH+]1CCN(C2=C(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000020060316 507209750 /nfs/dbraw/zinc/20/97/50/507209750.db2.gz RSQCYRSNPCLBAU-UHFFFAOYSA-N 1 2 365.408 2.776 50 30 FFEALO C=CCNC(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2-c1ccc(F)cc1 ZINC000013296315 518915267 /nfs/dbraw/zinc/91/52/67/518915267.db2.gz AFYLFAXEAFYNDM-LLVKDONJSA-N 1 2 357.414 2.737 50 30 FFEALO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)c1)[C@H]1CSCCS1 ZINC000004324061 204132949 /nfs/dbraw/zinc/13/29/49/204132949.db2.gz NSIQXDCZUHYZSV-SNVBAGLBSA-N 1 2 350.387 2.983 50 30 FFEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004523752 204144764 /nfs/dbraw/zinc/14/47/64/204144764.db2.gz ONJLVMSVUZGMTD-UHFFFAOYSA-N 1 2 364.701 2.634 50 30 FFEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1Cl ZINC000057363899 136128856 /nfs/dbraw/zinc/12/88/56/136128856.db2.gz UYTGQTMJYIDZED-UHFFFAOYSA-N 1 2 354.841 2.972 50 30 FFEALO Cc1cc(C)cc(C(=O)NCC(=O)ONC(=[NH2+])c2ccccc2Cl)c1 ZINC000008986175 263357916 /nfs/dbraw/zinc/35/79/16/263357916.db2.gz FXTVXNYUOFPHDF-UHFFFAOYSA-N 1 2 359.813 2.550 50 30 FFEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023477195 507355900 /nfs/dbraw/zinc/35/59/00/507355900.db2.gz TUMQVOIVRWVOFH-QPJJXVBHSA-N 1 2 366.490 2.889 50 30 FFEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc2c(s1)C[N@H+](C)CC2 ZINC000024152579 507394940 /nfs/dbraw/zinc/39/49/40/507394940.db2.gz WCTCUFRXOYOJLJ-UHFFFAOYSA-N 1 2 367.434 2.947 50 30 FFEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc2c(s1)C[N@@H+](C)CC2 ZINC000024152579 507394947 /nfs/dbraw/zinc/39/49/47/507394947.db2.gz WCTCUFRXOYOJLJ-UHFFFAOYSA-N 1 2 367.434 2.947 50 30 FFEALO N#Cc1ccccc1/C=C\C(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000096930882 508215804 /nfs/dbraw/zinc/21/58/04/508215804.db2.gz KZLYWZHJKWUOFV-XPTLAUCJSA-N 1 2 361.445 2.761 50 30 FFEALO C#Cc1cccc(NC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000043986134 518365239 /nfs/dbraw/zinc/36/52/39/518365239.db2.gz BMERKXVFZFTOLO-QGZVFWFLSA-N 1 2 355.463 2.924 50 30 FFEALO CC[N@H+](CC(=O)NC(C)(C)C)CC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000042976735 520321590 /nfs/dbraw/zinc/32/15/90/520321590.db2.gz OFCLAYHYIPCURH-UHFFFAOYSA-N 1 2 372.513 2.787 50 30 FFEALO CC[N@@H+](CC(=O)NC(C)(C)C)CC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000042976735 520321596 /nfs/dbraw/zinc/32/15/96/520321596.db2.gz OFCLAYHYIPCURH-UHFFFAOYSA-N 1 2 372.513 2.787 50 30 FFEALO O=C(NCc1cccc(-n2cc[nH+]c2)c1)N1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000330268062 568048892 /nfs/dbraw/zinc/04/88/92/568048892.db2.gz AQYZWLHJZIOFMG-IAGOWNOFSA-N 1 2 353.426 2.870 50 30 FFEALO CCCCc1nc(NCC[NH+]2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000022862684 204788082 /nfs/dbraw/zinc/78/80/82/204788082.db2.gz IRFRZHWIPJRSBX-UHFFFAOYSA-N 1 2 372.513 2.891 50 30 FFEALO C=CCNC(=O)C[N@H+]1CCOc2c(O)cc(-c3ccccc3C)cc2C1 ZINC000067965370 205042646 /nfs/dbraw/zinc/04/26/46/205042646.db2.gz OLUAQJQWBMULBE-UHFFFAOYSA-N 1 2 352.434 2.864 50 30 FFEALO C=CCNC(=O)C[N@@H+]1CCOc2c(O)cc(-c3ccccc3C)cc2C1 ZINC000067965370 205042650 /nfs/dbraw/zinc/04/26/50/205042650.db2.gz OLUAQJQWBMULBE-UHFFFAOYSA-N 1 2 352.434 2.864 50 30 FFEALO CC(C)(O)c1cc(-c2ccc(OCCn3cc[nH+]c3)cc2)c(C#N)c(N)n1 ZINC000067673046 205379509 /nfs/dbraw/zinc/37/95/09/205379509.db2.gz CHAPVZSRUZJZBN-UHFFFAOYSA-N 1 2 363.421 2.705 50 30 FFEALO Cc1nnc(NC(=O)CN2CC[NH+](Cc3ccccc3Cl)CC2)s1 ZINC000020427244 507219857 /nfs/dbraw/zinc/21/98/57/507219857.db2.gz ONHVILZBWFFDKG-UHFFFAOYSA-N 1 2 365.890 2.906 50 30 FFEALO N#Cc1c2c(c3nncn3c1N1CCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020676149 507232292 /nfs/dbraw/zinc/23/22/92/507232292.db2.gz PMIXBPPQCRMLOM-UHFFFAOYSA-N 1 2 358.449 2.759 50 30 FFEALO N#Cc1c2c(c3nncn3c1N1CCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000020676149 507232301 /nfs/dbraw/zinc/23/23/01/507232301.db2.gz PMIXBPPQCRMLOM-UHFFFAOYSA-N 1 2 358.449 2.759 50 30 FFEALO Cc1noc(C)c1[C@H](C)C(=O)N1CC[N@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000241587868 526567428 /nfs/dbraw/zinc/56/74/28/526567428.db2.gz OXSUASSFLQNYDT-CABCVRRESA-N 1 2 366.465 3.000 50 30 FFEALO Cc1noc(C)c1[C@H](C)C(=O)N1CC[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1C ZINC000241587868 526567437 /nfs/dbraw/zinc/56/74/37/526567437.db2.gz OXSUASSFLQNYDT-CABCVRRESA-N 1 2 366.465 3.000 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@@H]2CCCCc3nnc(-c4ccccc4)n32)CC1 ZINC000581816083 999949193 /nfs/dbraw/zinc/94/91/93/999949193.db2.gz XWZOXNYKJWCTBQ-SFHVURJKSA-N 1 2 365.481 2.543 50 30 FFEALO C[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccc(-n2cc[nH+]c2)cc1 ZINC000007050236 204287234 /nfs/dbraw/zinc/28/72/34/204287234.db2.gz YFEUXIXSDAVCQW-CQSZACIVSA-N 1 2 352.419 2.783 50 30 FFEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(Cl)cc1 ZINC000038915646 205044291 /nfs/dbraw/zinc/04/42/91/205044291.db2.gz BDOACWCXQZMMID-INIZCTEOSA-N 1 2 359.813 2.911 50 30 FFEALO C[NH+](C)[C@H](C(=O)N1CCN(c2ccc(C#N)cc2)CC1)c1ccccc1F ZINC000091547166 132202014 /nfs/dbraw/zinc/20/20/14/132202014.db2.gz XHWNCVRLYIYHQH-FQEVSTJZSA-N 1 2 366.440 2.649 50 30 FFEALO N#Cc1cccnc1N1CCC(c2nnc(Cn3cc[nH+]c3)n2C2CC2)CC1 ZINC000096138325 132219964 /nfs/dbraw/zinc/21/99/64/132219964.db2.gz MBPHEHIKPSJTSI-UHFFFAOYSA-N 1 2 374.452 2.508 50 30 FFEALO C#CCNC(=O)CSc1nc(N)c(-c2ccc(Cl)cc2)c(CC)[nH+]1 ZINC000012753947 506896626 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C[NH+]1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccc(F)cc2)CC1 ZINC000021046542 507242451 /nfs/dbraw/zinc/24/24/51/507242451.db2.gz MAUSTFGLKCWUNB-UHFFFAOYSA-N 1 2 370.428 2.549 50 30 FFEALO CCn1cc(C[N@@H+]2CCn3nc([C@H](O)c4ccccc4)cc3C2)cc1C#N ZINC000221221038 509306497 /nfs/dbraw/zinc/30/64/97/509306497.db2.gz RCHPXQIRVHXNHI-OAQYLSRUSA-N 1 2 361.449 2.674 50 30 FFEALO CCn1cc(C[N@H+]2CCn3nc([C@H](O)c4ccccc4)cc3C2)cc1C#N ZINC000221221038 509306500 /nfs/dbraw/zinc/30/65/00/509306500.db2.gz RCHPXQIRVHXNHI-OAQYLSRUSA-N 1 2 361.449 2.674 50 30 FFEALO C[NH+](C)[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2)CC1)c1ccccc1F ZINC000091547168 522004961 /nfs/dbraw/zinc/00/49/61/522004961.db2.gz XHWNCVRLYIYHQH-HXUWFJFHSA-N 1 2 366.440 2.649 50 30 FFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@H+]1CC=C(C)C ZINC000012578837 988329558 /nfs/dbraw/zinc/32/95/58/988329558.db2.gz ICKOIVISVWEHAC-SFHVURJKSA-N 1 2 359.514 2.657 50 30 FFEALO C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC=C(C)C ZINC000012578837 988329568 /nfs/dbraw/zinc/32/95/68/988329568.db2.gz ICKOIVISVWEHAC-SFHVURJKSA-N 1 2 359.514 2.657 50 30 FFEALO C[NH+](C)[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)c1ccccc1Cl ZINC000047213418 209329428 /nfs/dbraw/zinc/32/94/28/209329428.db2.gz GEMGJZSNDHVOIB-KRWDZBQOSA-N 1 2 363.870 2.793 50 30 FFEALO Cc1[nH+]c2ccccc2n1CCc1noc(CN(C)c2ccc(C#N)cn2)n1 ZINC000097377772 209180059 /nfs/dbraw/zinc/18/00/59/209180059.db2.gz KPPGPINIOPNILL-UHFFFAOYSA-N 1 2 373.420 2.874 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1 ZINC000014141987 506971258 /nfs/dbraw/zinc/97/12/58/506971258.db2.gz ODXJZFBCMVPLBF-UHFFFAOYSA-N 1 2 373.412 2.623 50 30 FFEALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+](C)Cc1ccc(C#N)cc1 ZINC000014158576 506973424 /nfs/dbraw/zinc/97/34/24/506973424.db2.gz ADZRPTGKOJCJFC-OAHLLOKOSA-N 1 2 362.433 2.754 50 30 FFEALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000014158576 506973427 /nfs/dbraw/zinc/97/34/27/506973427.db2.gz ADZRPTGKOJCJFC-OAHLLOKOSA-N 1 2 362.433 2.754 50 30 FFEALO N#Cc1ccccc1/C=C/C(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000014200976 506977920 /nfs/dbraw/zinc/97/79/20/506977920.db2.gz KZLYWZHJKWUOFV-RQWLHQTBSA-N 1 2 361.445 2.761 50 30 FFEALO COc1c2c(c(C(=O)/C=C/c3ccncc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000020112926 507212682 /nfs/dbraw/zinc/21/26/82/507212682.db2.gz NXMQWPYYCBZGRT-ONEGZZNKSA-N 1 2 352.390 2.703 50 30 biogenic FFEALO COc1c2c(c(C(=O)/C=C/c3ccncc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020112926 507212685 /nfs/dbraw/zinc/21/26/85/507212685.db2.gz NXMQWPYYCBZGRT-ONEGZZNKSA-N 1 2 352.390 2.703 50 30 biogenic FFEALO O=C1Nc2ccccc2/C1=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000020131127 507213048 /nfs/dbraw/zinc/21/30/48/507213048.db2.gz QAKHITIRLLJPLQ-UHFFFAOYSA-N 1 2 354.841 2.814 50 30 FFEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022914784 507319213 /nfs/dbraw/zinc/31/92/13/507319213.db2.gz TUGAKLHGNOZXSL-HNNXBMFYSA-N 1 2 354.479 2.765 50 30 FFEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000022937376 507321571 /nfs/dbraw/zinc/32/15/71/507321571.db2.gz IAAJDQJLLUAQTR-UHFFFAOYSA-N 1 2 358.442 2.515 50 30 FFEALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000024664432 507427090 /nfs/dbraw/zinc/42/70/90/507427090.db2.gz RYGJRKIIYMUEGR-UHFFFAOYSA-N 1 2 365.433 2.533 50 30 FFEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@@H+]1CC[C@@H]1Cc1ccccc1 ZINC000072311989 507775333 /nfs/dbraw/zinc/77/53/33/507775333.db2.gz RAWSORZWUFYHGX-HXUWFJFHSA-N 1 2 371.444 2.999 50 30 FFEALO N#Cc1cnn(-c2ccccc2)c1NC(=O)C[N@H+]1CC[C@@H]1Cc1ccccc1 ZINC000072311989 507775337 /nfs/dbraw/zinc/77/53/37/507775337.db2.gz RAWSORZWUFYHGX-HXUWFJFHSA-N 1 2 371.444 2.999 50 30 FFEALO Cc1ccc(C)c(NC(=O)[C@H](C)[NH+]2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000029447537 507778421 /nfs/dbraw/zinc/77/84/21/507778421.db2.gz OAWGMHXGZLLFFL-KRWDZBQOSA-N 1 2 363.465 2.719 50 30 FFEALO CCO[C@H](C)c1noc(CN2CCC[N@H+](Cc3ccccc3C#N)CC2)n1 ZINC000075861906 508138189 /nfs/dbraw/zinc/13/81/89/508138189.db2.gz ASGJXHYLTDBSFU-MRXNPFEDSA-N 1 2 369.469 2.747 50 30 FFEALO CCO[C@H](C)c1noc(CN2CCC[N@@H+](Cc3ccccc3C#N)CC2)n1 ZINC000075861906 508138194 /nfs/dbraw/zinc/13/81/94/508138194.db2.gz ASGJXHYLTDBSFU-MRXNPFEDSA-N 1 2 369.469 2.747 50 30 FFEALO C=CC[NH+]1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 ZINC000020160910 518861727 /nfs/dbraw/zinc/86/17/27/518861727.db2.gz DPFNIXYURWJORM-UHFFFAOYSA-N 1 2 373.678 2.812 50 30 FFEALO O=C(CCC(=O)c1ccccc1)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000075164966 526388065 /nfs/dbraw/zinc/38/80/65/526388065.db2.gz KXXMPFLBLOTMEN-UHFFFAOYSA-N 1 2 360.457 2.827 50 30 FFEALO O=C(CCC(=O)c1ccccc1)NCC#CC[N@H+]1CCc2ccccc2C1 ZINC000075164966 526388068 /nfs/dbraw/zinc/38/80/68/526388068.db2.gz KXXMPFLBLOTMEN-UHFFFAOYSA-N 1 2 360.457 2.827 50 30 FFEALO Cc1cc(C[NH+]2CCN(c3cccc(Br)c3C#N)CC2)on1 ZINC000276354699 256092553 /nfs/dbraw/zinc/09/25/53/256092553.db2.gz YLVPOXGZCYUKEK-UHFFFAOYSA-N 1 2 361.243 2.939 50 30 FFEALO C=CCN1C(SCc2c(F)cccc2Cl)=[NH+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013653540 506949447 /nfs/dbraw/zinc/94/94/47/506949447.db2.gz RCXSRYNZPMEBDU-KBPBESRZSA-N 1 2 374.890 2.736 50 30 FFEALO N#Cc1c(Cl)nc(NCCCO)c2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000020100311 507210440 /nfs/dbraw/zinc/21/04/40/507210440.db2.gz YTLKJVZMILZVIF-UHFFFAOYSA-N 1 2 356.857 2.959 50 30 FFEALO N#Cc1c(Cl)nc(NCCCO)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000020100311 507210447 /nfs/dbraw/zinc/21/04/47/507210447.db2.gz YTLKJVZMILZVIF-UHFFFAOYSA-N 1 2 356.857 2.959 50 30 FFEALO C[N@H+](CCC(F)(F)F)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000058179286 507380929 /nfs/dbraw/zinc/38/09/29/507380929.db2.gz HXNNPLJYLCTWIO-UHFFFAOYSA-N 1 2 351.332 2.567 50 30 FFEALO C[N@@H+](CCC(F)(F)F)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000058179286 507380934 /nfs/dbraw/zinc/38/09/34/507380934.db2.gz HXNNPLJYLCTWIO-UHFFFAOYSA-N 1 2 351.332 2.567 50 30 FFEALO CC(C)(C)n1cc(C#N)cc1NC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000170615439 509681540 /nfs/dbraw/zinc/68/15/40/509681540.db2.gz RYRZVIZGLMNEJE-UHFFFAOYSA-N 1 2 366.469 2.859 50 30 FFEALO C=CCc1cc(C[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1OCC ZINC000055037196 519130205 /nfs/dbraw/zinc/13/02/05/519130205.db2.gz OGHXNIQBKOWLLQ-HXUWFJFHSA-N 1 2 358.482 2.637 50 30 FFEALO COc1ccc(C[N@H+](C)Cc2nc3ccccc3c(=O)n2CC#N)cc1F ZINC000040012082 524008079 /nfs/dbraw/zinc/00/80/79/524008079.db2.gz RRNSJEYYMWPHQR-UHFFFAOYSA-N 1 2 366.396 2.700 50 30 FFEALO COc1ccc(C[N@@H+](C)Cc2nc3ccccc3c(=O)n2CC#N)cc1F ZINC000040012082 524008083 /nfs/dbraw/zinc/00/80/83/524008083.db2.gz RRNSJEYYMWPHQR-UHFFFAOYSA-N 1 2 366.396 2.700 50 30 FFEALO COc1cccc(/C=C/c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)c1 ZINC000020638825 525765745 /nfs/dbraw/zinc/76/57/45/525765745.db2.gz RFXRZWRIBRZSTQ-VOTSOKGWSA-N 1 2 368.437 2.859 50 30 FFEALO [NH2+]=C(COc1ccc(-c2nnco2)cc1)NOC(=O)c1ccc(Cl)cc1 ZINC000004390319 526812341 /nfs/dbraw/zinc/81/23/41/526812341.db2.gz CSJSNLMRDSRLIV-UHFFFAOYSA-N 1 2 372.768 2.898 50 30 FFEALO C[N@@H+]1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)[C@@H](c2ccccc2)C1 ZINC001506424664 1059512177 /nfs/dbraw/zinc/51/21/77/1059512177.db2.gz MFVFIBHDEAHNSP-GOSISDBHSA-N 1 2 352.434 2.531 50 30 FFEALO C[N@H+]1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)[C@@H](c2ccccc2)C1 ZINC001506424664 1059512195 /nfs/dbraw/zinc/51/21/95/1059512195.db2.gz MFVFIBHDEAHNSP-GOSISDBHSA-N 1 2 352.434 2.531 50 30 FFEALO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1 ZINC000004697130 207039253 /nfs/dbraw/zinc/03/92/53/207039253.db2.gz WPFQXLCVBZHMES-AWEZNQCLSA-N 1 2 366.295 2.974 50 30 FFEALO N#Cc1ccc(OCC(=O)N2CC[NH+](C/C=C\c3ccccc3)CC2)cc1 ZINC000033744053 208099418 /nfs/dbraw/zinc/09/94/18/208099418.db2.gz VLMHDIMFXQLTNG-DAXSKMNVSA-N 1 2 361.445 2.795 50 30 FFEALO Cc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CC[N@H+]2C)cc1 ZINC000065281852 506281446 /nfs/dbraw/zinc/28/14/46/506281446.db2.gz KQCWSKJWHFEVLD-IBGZPJMESA-N 1 2 355.463 2.544 50 30 FFEALO Cc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CC[N@@H+]2C)cc1 ZINC000065281852 506281453 /nfs/dbraw/zinc/28/14/53/506281453.db2.gz KQCWSKJWHFEVLD-IBGZPJMESA-N 1 2 355.463 2.544 50 30 FFEALO COc1cc2c(cc1OC)C[N@@H+]([C@@H](C)C(=O)Nc1cccc(C#N)c1)CC2 ZINC000003407535 506329584 /nfs/dbraw/zinc/32/95/84/506329584.db2.gz PXNVTDIQABDMMW-AWEZNQCLSA-N 1 2 365.433 2.961 50 30 FFEALO COc1cc2c(cc1OC)C[N@H+]([C@@H](C)C(=O)Nc1cccc(C#N)c1)CC2 ZINC000003407535 506329589 /nfs/dbraw/zinc/32/95/89/506329589.db2.gz PXNVTDIQABDMMW-AWEZNQCLSA-N 1 2 365.433 2.961 50 30 FFEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023248801 507341153 /nfs/dbraw/zinc/34/11/53/507341153.db2.gz RDIKAPVGSYAARI-QGZVFWFLSA-N 1 2 373.460 2.575 50 30 FFEALO Cc1cc(NCc2ccccc2)nc(NCC[NH+]2CCOCC2)c1C#N ZINC000071280101 507698675 /nfs/dbraw/zinc/69/86/75/507698675.db2.gz IFYXNQWJTWDSTR-UHFFFAOYSA-N 1 2 351.454 2.618 50 30 FFEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)Cc2ccc(Cl)s2)CC1 ZINC000091515931 507990774 /nfs/dbraw/zinc/99/07/74/507990774.db2.gz XPJFAUSFFWRNKG-HNNXBMFYSA-N 1 2 368.934 2.526 50 30 FFEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)Cc2ccc(Cl)s2)CC1 ZINC000091515931 507990776 /nfs/dbraw/zinc/99/07/76/507990776.db2.gz XPJFAUSFFWRNKG-HNNXBMFYSA-N 1 2 368.934 2.526 50 30 FFEALO Oc1ccc(/C=N\CCOCCOCC/[NH+]=C\c2ccc(O)cc2)cc1 ZINC000100462744 508239554 /nfs/dbraw/zinc/23/95/54/508239554.db2.gz SUCZNLSDAFHCOI-BMJUYKDLSA-N 1 2 356.422 2.669 50 30 FFEALO C[C@@H](C(=O)Nc1nncn1C1CC1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000329130479 511988987 /nfs/dbraw/zinc/98/89/87/511988987.db2.gz WZVNRXSVSYZKFT-ZDUSSCGKSA-N 1 2 358.421 2.551 50 30 FFEALO N#Cc1ccccc1C[N@H+]1CCCn2nc(CNC(=O)C3CCC3)cc2C1 ZINC000082137570 526735496 /nfs/dbraw/zinc/73/54/96/526735496.db2.gz LUEOBWGEAXFKHL-UHFFFAOYSA-N 1 2 363.465 2.577 50 30 FFEALO N#Cc1ccccc1C[N@@H+]1CCCn2nc(CNC(=O)C3CCC3)cc2C1 ZINC000082137570 526735499 /nfs/dbraw/zinc/73/54/99/526735499.db2.gz LUEOBWGEAXFKHL-UHFFFAOYSA-N 1 2 363.465 2.577 50 30 FFEALO CCOC(=O)C1CC[NH+](CC(=O)Nc2ccccc2SCC#N)CC1 ZINC000007812106 207208761 /nfs/dbraw/zinc/20/87/61/207208761.db2.gz QCVXZFNDANXMGP-UHFFFAOYSA-N 1 2 361.467 2.516 50 30 FFEALO CS(=O)(=O)N(Cc1cn2cc(Cl)ccc2[nH+]1)c1cccc(C#N)c1 ZINC000012576417 207395109 /nfs/dbraw/zinc/39/51/09/207395109.db2.gz LNAKYHYTCSCDAL-UHFFFAOYSA-N 1 2 360.826 2.826 50 30 FFEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)Cc2ccco2)c1C#N ZINC000012601218 506882769 /nfs/dbraw/zinc/88/27/69/506882769.db2.gz IXHTXLRBNUREQF-KRWDZBQOSA-N 1 2 370.453 2.819 50 30 FFEALO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)Cc2ccco2)c1C#N ZINC000012601218 506882775 /nfs/dbraw/zinc/88/27/75/506882775.db2.gz IXHTXLRBNUREQF-KRWDZBQOSA-N 1 2 370.453 2.819 50 30 FFEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000015033587 507013419 /nfs/dbraw/zinc/01/34/19/507013419.db2.gz FOXVGWNWHORLOI-SFHVURJKSA-N 1 2 355.463 2.707 50 30 FFEALO C=CCNC(=O)NC(=O)C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000015033587 507013422 /nfs/dbraw/zinc/01/34/22/507013422.db2.gz FOXVGWNWHORLOI-SFHVURJKSA-N 1 2 355.463 2.707 50 30 FFEALO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH+]2CCC(O)CC2)c1C#N ZINC000021671786 507262848 /nfs/dbraw/zinc/26/28/48/507262848.db2.gz QZZNKCOTTNJYGV-UHFFFAOYSA-N 1 2 370.428 2.500 50 30 FFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022914762 507319004 /nfs/dbraw/zinc/31/90/04/507319004.db2.gz HLYGLOUNUQZJFL-HNNXBMFYSA-N 1 2 354.479 2.765 50 30 FFEALO N#Cc1ccc(F)cc1C[N@@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000160035570 508928094 /nfs/dbraw/zinc/92/80/94/508928094.db2.gz XGESHSVCBPKDBX-UHFFFAOYSA-N 1 2 355.417 2.666 50 30 FFEALO N#Cc1ccc(F)cc1C[N@H+]1CCCN(Cc2noc(C3CC3)n2)CC1 ZINC000160035570 508928098 /nfs/dbraw/zinc/92/80/98/508928098.db2.gz XGESHSVCBPKDBX-UHFFFAOYSA-N 1 2 355.417 2.666 50 30 FFEALO Cc1nc2sc3c(c2c(-n2ncc(C#N)c2[NH+]=CN(C)C)n1)CCC3 ZINC000245284376 509886087 /nfs/dbraw/zinc/88/60/87/509886087.db2.gz RJUSKIZNEGFWDY-UHFFFAOYSA-N 1 2 351.439 2.767 50 30 FFEALO Cn1cc[nH+]c1[C@H](NC(=O)N1CCC(C(F)F)CC1)C1CCOCC1 ZINC000329341308 512030672 /nfs/dbraw/zinc/03/06/72/512030672.db2.gz OVKYYXZLOCSJNV-CQSZACIVSA-N 1 2 356.417 2.779 50 30 FFEALO C=CCc1cc(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)ccc1OC ZINC000223031174 519127815 /nfs/dbraw/zinc/12/78/15/519127815.db2.gz HLEMYEAJTYIRNM-IBGZPJMESA-N 1 2 358.482 2.751 50 30 FFEALO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(-c3csnn3)cc2)cc1 ZINC000008566868 523768374 /nfs/dbraw/zinc/76/83/74/523768374.db2.gz QHVRMZGBQQBZAX-UHFFFAOYSA-N 1 2 354.391 2.691 50 30 FFEALO O=S(=O)(N=C(NCCCn1cc[nH+]c1)c1ccccc1)c1ccccc1 ZINC000005588702 527157136 /nfs/dbraw/zinc/15/71/36/527157136.db2.gz LYGWLFGOJFADCG-UHFFFAOYSA-N 1 2 368.462 2.699 50 30 FFEALO N#Cc1ccnc(SCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000071918456 208788281 /nfs/dbraw/zinc/78/82/81/208788281.db2.gz CLWVXMUQGVUTGY-UHFFFAOYSA-N 1 2 368.462 2.516 50 30 FFEALO N#Cc1ccc(N2CCN(Cc3ccc(-n4cc[nH+]c4)cc3)CC2=O)cc1 ZINC000082138835 132197125 /nfs/dbraw/zinc/19/71/25/132197125.db2.gz SHFPJSMGOSGBKS-UHFFFAOYSA-N 1 2 357.417 2.593 50 30 FFEALO N#CCc1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000052537560 136124435 /nfs/dbraw/zinc/12/44/35/136124435.db2.gz PIUZPHQJLQDMJJ-UHFFFAOYSA-N 1 2 352.413 2.652 50 30 FFEALO 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50 30 FFEALO N#CCC[C@H](C#N)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032900890 526465232 /nfs/dbraw/zinc/46/52/32/526465232.db2.gz JQCNBGJXHBEPFE-OAHLLOKOSA-N 1 2 353.422 2.796 50 30 FFEALO O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccco1 ZINC000095011320 526824645 /nfs/dbraw/zinc/82/46/45/526824645.db2.gz DWLBMFZWOYSOKW-MRXNPFEDSA-N 1 2 367.361 2.738 50 30 FFEALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000952975047 740472269 /nfs/dbraw/zinc/47/22/69/740472269.db2.gz XSTNLMRWAWRBPA-UHFFFAOYSA-N 1 2 357.479 2.504 50 30 FFEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccnc2)O3)CC1 ZINC000020519305 210235871 /nfs/dbraw/zinc/23/58/71/210235871.db2.gz OCJYFILZGPGGSP-UNOMPAQXSA-N 1 2 365.433 2.541 50 30 FFEALO Cc1cc(-n2cccn2)ccc1C[N@@H+]1CCN(c2ccc(C#N)cc2)C(=O)C1 ZINC000082091129 132193966 /nfs/dbraw/zinc/19/39/66/132193966.db2.gz BRLJGPHSUTZRIR-UHFFFAOYSA-N 1 2 371.444 2.901 50 30 FFEALO Cc1cc(-n2cccn2)ccc1C[N@H+]1CCN(c2ccc(C#N)cc2)C(=O)C1 ZINC000082091129 132193968 /nfs/dbraw/zinc/19/39/68/132193968.db2.gz BRLJGPHSUTZRIR-UHFFFAOYSA-N 1 2 371.444 2.901 50 30 FFEALO N#Cc1ccnc(N2CCC(c3nnc(Cn4cc[nH+]c4)n3C3CC3)CC2)c1 ZINC000091907332 132204819 /nfs/dbraw/zinc/20/48/19/132204819.db2.gz QRFAIHZBYJCZIQ-UHFFFAOYSA-N 1 2 374.452 2.508 50 30 FFEALO C=CCn1c2ccccc2c2nnc(SCC[NH+]3CCOCC3)nc21 ZINC000019732193 263375525 /nfs/dbraw/zinc/37/55/25/263375525.db2.gz ROSAAEOWJQTXEA-UHFFFAOYSA-N 1 2 355.467 2.590 50 30 FFEALO CCc1nc(CO[NH+]=C(N)c2ccc(-n3nc(C)cc3C)nc2)cs1 ZINC000058378096 263415048 /nfs/dbraw/zinc/41/50/48/263415048.db2.gz YEQYVGYDVSFXEX-UHFFFAOYSA-N 1 2 356.455 2.740 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCc2cc(Cl)c3c(c2)OCCO3)cs1 ZINC000072037213 507739413 /nfs/dbraw/zinc/73/94/13/507739413.db2.gz DNWQBWMGOOQHEX-UHFFFAOYSA-N 1 2 353.831 2.908 50 30 FFEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)c(OCc2cccnc2)c1 ZINC000072269971 507772074 /nfs/dbraw/zinc/77/20/74/507772074.db2.gz QRJZIWBDDHPGKK-SFHVURJKSA-N 1 2 365.433 2.705 50 30 FFEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)c(OCc2cccnc2)c1 ZINC000072269971 507772076 /nfs/dbraw/zinc/77/20/76/507772076.db2.gz QRJZIWBDDHPGKK-SFHVURJKSA-N 1 2 365.433 2.705 50 30 FFEALO N#Cc1cc(F)ccc1N1CC[NH+]([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000078254822 507850756 /nfs/dbraw/zinc/85/07/56/507850756.db2.gz QEIQCBFFFNYLAR-FQEVSTJZSA-N 1 2 364.424 2.625 50 30 FFEALO Cc1cc(N)nc(SCCC(=O)Nc2sc3c(c2C#N)CCC3)[nH+]1 ZINC000074024855 507978272 /nfs/dbraw/zinc/97/82/72/507978272.db2.gz FFGSZTKRTLOOAB-UHFFFAOYSA-N 1 2 359.480 2.910 50 30 FFEALO CC(=O)N[C@@H]1CCC[N@@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)C1 ZINC000221746495 509308853 /nfs/dbraw/zinc/30/88/53/509308853.db2.gz UMTSAEXKYLAKGG-GOEBONIOSA-N 1 2 374.510 2.620 50 30 FFEALO CC(=O)N[C@@H]1CCC[N@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)C1 ZINC000221746495 509308859 /nfs/dbraw/zinc/30/88/59/509308859.db2.gz UMTSAEXKYLAKGG-GOEBONIOSA-N 1 2 374.510 2.620 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(Br)cc2)CC1 ZINC000020311728 518863035 /nfs/dbraw/zinc/86/30/35/518863035.db2.gz CGVZDMLZBOJVMG-ZDUSSCGKSA-N 1 2 353.260 2.547 50 30 FFEALO C=CCOc1ccc(C(=O)NCC2(N3CC[NH+](C)CC3)CCCCC2)cc1 ZINC000019902051 519027276 /nfs/dbraw/zinc/02/72/76/519027276.db2.gz ZOWLVTPGYCKFJB-UHFFFAOYSA-N 1 2 371.525 2.932 50 30 FFEALO Cc1cccn2c1[nH+]c1c2[C@@H](c2ccc(C#CC(C)(C)O)cc2)CC(=O)NC1 ZINC000065396244 210099165 /nfs/dbraw/zinc/09/91/65/210099165.db2.gz QRJMDXSLFGCGTO-GOSISDBHSA-N 1 2 373.456 2.917 50 30 FFEALO COc1ccc(C[N@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)c(OC)c1 ZINC000022185761 211340156 /nfs/dbraw/zinc/34/01/56/211340156.db2.gz IQMNMLNXCVLKTM-UHFFFAOYSA-N 1 2 357.410 2.856 50 30 FFEALO COc1ccc(C[N@@H+](C)CC(=O)Nc2oc(C)c(C)c2C#N)c(OC)c1 ZINC000022185761 211340164 /nfs/dbraw/zinc/34/01/64/211340164.db2.gz IQMNMLNXCVLKTM-UHFFFAOYSA-N 1 2 357.410 2.856 50 30 FFEALO CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+]1CCOCC1 ZINC000020026975 211263260 /nfs/dbraw/zinc/26/32/60/211263260.db2.gz VCJGQFNLGGZDBT-UHFFFAOYSA-N 1 2 363.465 2.974 50 30 FFEALO CN(C)/C=[NH+]/c1nnc(N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000004414746 132304144 /nfs/dbraw/zinc/30/41/44/132304144.db2.gz OMKJZUMBACSNCT-GZTJUZNOSA-N 1 2 350.879 2.740 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCC(=O)Nc2ccc(F)c(Cl)c2)cs1 ZINC000054391060 506550311 /nfs/dbraw/zinc/55/03/11/506550311.db2.gz CNFFRGSKKZVIIZ-UHFFFAOYSA-N 1 2 356.810 2.714 50 30 FFEALO OCC#Cc1csc(CN2CCc3[nH+]c[nH]c3[C@H]2c2cccc(O)c2)c1 ZINC000067446754 506884627 /nfs/dbraw/zinc/88/46/27/506884627.db2.gz UZEHOOKGQOSRFJ-HXUWFJFHSA-N 1 2 365.458 2.668 50 30 FFEALO N#CC1(c2ccccc2)CC[NH+](CC(=O)N2CCOc3ccccc32)CC1 ZINC000244716255 526439340 /nfs/dbraw/zinc/43/93/40/526439340.db2.gz LLUZWCXIZJAVIU-UHFFFAOYSA-N 1 2 361.445 2.969 50 30 FFEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023717321 211394897 /nfs/dbraw/zinc/39/48/97/211394897.db2.gz RKJVRYVTRXOYPA-HNNXBMFYSA-N 1 2 355.463 2.731 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc(Cl)ccc3O)CC2)cc1 ZINC000021905751 211330949 /nfs/dbraw/zinc/33/09/49/211330949.db2.gz NMRPDFCJKGWTAP-UHFFFAOYSA-N 1 2 355.825 2.875 50 30 FFEALO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[NH+]2CCC(O)CC2)c1C#N ZINC000012546146 506876051 /nfs/dbraw/zinc/87/60/51/506876051.db2.gz JPRIMXMSEUDJPJ-UHFFFAOYSA-N 1 2 370.428 2.500 50 30 FFEALO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccsc2)CC1 ZINC000022931300 507321014 /nfs/dbraw/zinc/32/10/14/507321014.db2.gz KGLOSPKLWMCTQJ-OAHLLOKOSA-N 1 2 354.479 2.765 50 30 FFEALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+](C)Cc1cccc(C#N)c1 ZINC000026326248 507576778 /nfs/dbraw/zinc/57/67/78/507576778.db2.gz XULMBDGAUHNZSO-OAHLLOKOSA-N 1 2 362.433 2.754 50 30 FFEALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026326248 507576783 /nfs/dbraw/zinc/57/67/83/507576783.db2.gz XULMBDGAUHNZSO-OAHLLOKOSA-N 1 2 362.433 2.754 50 30 FFEALO N#Cc1cc(F)c(S(=O)(=O)NCc2cccc(-c3[nH]cc[nH+]3)c2)c(F)c1 ZINC000096008953 508202325 /nfs/dbraw/zinc/20/23/25/508202325.db2.gz MDHZIFSBTCVDEG-UHFFFAOYSA-N 1 2 374.372 2.705 50 30 FFEALO CC(=[NH+]Cc1cccnc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000100043267 518449810 /nfs/dbraw/zinc/44/98/10/518449810.db2.gz OMDVVIZEKZSLDF-NDENLUEZSA-N 1 2 351.366 2.786 50 30 FFEALO Cc1c[nH+]c(-c2cccnc2)n1CC1CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581807849 999948448 /nfs/dbraw/zinc/94/84/48/999948448.db2.gz CBDNSLVCQRBEKE-UHFFFAOYSA-N 1 2 357.417 2.897 50 30 FFEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(=O)(=O)CCC(C)C)n1CCOC ZINC000055054306 221057426 /nfs/dbraw/zinc/05/74/26/221057426.db2.gz NOWPCEQCRDAHNN-UHFFFAOYSA-N 1 2 371.547 2.747 50 30 FFEALO C=C(C)C[N@H+](CC)Cc1cnc(S(=O)(=O)CCC(C)C)n1CCOC ZINC000055054306 221057427 /nfs/dbraw/zinc/05/74/27/221057427.db2.gz NOWPCEQCRDAHNN-UHFFFAOYSA-N 1 2 371.547 2.747 50 30 FFEALO CC(=O)Nc1cccc(C#CC[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000020405907 132373972 /nfs/dbraw/zinc/37/39/72/132373972.db2.gz SPPWMHTUAIIOOE-UHFFFAOYSA-N 1 2 351.425 2.958 50 30 FFEALO CC(C)[C@@H](NC(=O)c1ccco1)C(=O)ONC(=[NH2+])c1ccccc1Cl ZINC000008986260 263358137 /nfs/dbraw/zinc/35/81/37/263358137.db2.gz FZHIMSAMYSFHIT-CQSZACIVSA-N 1 2 363.801 2.551 50 30 FFEALO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc2c(c1)OCO2 ZINC000007640205 506576839 /nfs/dbraw/zinc/57/68/39/506576839.db2.gz OVKZWSQZYDYWRL-UHFFFAOYSA-N 1 2 369.446 2.908 50 30 FFEALO C[N@@H+](CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc2c(c1)OCO2 ZINC000007640205 506576847 /nfs/dbraw/zinc/57/68/47/506576847.db2.gz OVKZWSQZYDYWRL-UHFFFAOYSA-N 1 2 369.446 2.908 50 30 FFEALO Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCN(c3cc(C#N)ccn3)CC2)c1 ZINC000029447533 507777954 /nfs/dbraw/zinc/77/79/54/507777954.db2.gz OAWGMHXGZLLFFL-QGZVFWFLSA-N 1 2 363.465 2.719 50 30 FFEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3cccnc3)C2)cn1 ZINC000095371799 508179112 /nfs/dbraw/zinc/17/91/12/508179112.db2.gz FZLCMUIHWQDFKI-SFHVURJKSA-N 1 2 372.432 2.613 50 30 FFEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3ccccn3)C2)cn1 ZINC000095497053 508189997 /nfs/dbraw/zinc/18/99/97/508189997.db2.gz ABOVKILODKFJEH-KRWDZBQOSA-N 1 2 372.432 2.613 50 30 FFEALO Cc1ccccc1C1N=NC(=S)N1[NH+]=Cc1ccc(N(C)CCO)cc1 ZINC000254714254 509909062 /nfs/dbraw/zinc/90/90/62/509909062.db2.gz USHHRAZEUYYWSP-UHFFFAOYSA-N 1 2 367.478 2.853 50 30 FFEALO [NH2+]=C(Nc1nc2c(c(=O)[nH]1)CCCC2)N1CCC(Cc2ccccc2)CC1 ZINC000019819804 220298307 /nfs/dbraw/zinc/29/83/07/220298307.db2.gz CNAJPHJUGSLXTO-UHFFFAOYSA-N 1 2 365.481 2.550 50 30 FFEALO Cc1noc(C(C)C)c1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000032738215 220671664 /nfs/dbraw/zinc/67/16/64/220671664.db2.gz RAVJKHKRUQVZMV-UHFFFAOYSA-N 1 2 352.438 2.936 50 30 FFEALO N#Cc1cccc(N2CCC(c3nnc(Cn4cc[nH+]c4)n3C3CC3)CC2)n1 ZINC000096133798 132219856 /nfs/dbraw/zinc/21/98/56/132219856.db2.gz DZNNCBNNPDRQHQ-UHFFFAOYSA-N 1 2 374.452 2.508 50 30 FFEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023437169 507353221 /nfs/dbraw/zinc/35/32/21/507353221.db2.gz PHGAYRKDDFNBPE-QGZVFWFLSA-N 1 2 374.444 2.542 50 30 FFEALO Cn1cc[nH+]c1CN1C[C@@H](F)C[C@H]1CNC(=O)c1cccc2c1CCC2 ZINC000329991239 510895250 /nfs/dbraw/zinc/89/52/50/510895250.db2.gz WUCQXCSOXIGRDW-HOTGVXAUSA-N 1 2 356.445 2.826 50 30 FFEALO N#Cc1ccc(CCC(=O)N2CC([N@@H+]3CCc4sccc4C3)C2)cc1 ZINC000575607421 518233818 /nfs/dbraw/zinc/23/38/18/518233818.db2.gz TUHPOBKGZPXLTL-UHFFFAOYSA-N 1 2 351.475 2.821 50 30 FFEALO N#Cc1ccc(CCC(=O)N2CC([N@H+]3CCc4sccc4C3)C2)cc1 ZINC000575607421 518233825 /nfs/dbraw/zinc/23/38/25/518233825.db2.gz TUHPOBKGZPXLTL-UHFFFAOYSA-N 1 2 351.475 2.821 50 30 FFEALO C#CC[NH+]1CCN(C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)CC1 ZINC000089261732 518270982 /nfs/dbraw/zinc/27/09/82/518270982.db2.gz CMPUVQCYTTZMFA-UHFFFAOYSA-N 1 2 354.385 2.796 50 30 FFEALO C=CC[NH+]1CCN(C(=O)[C@H](CC)Oc2ccc(Br)cc2)CC1 ZINC000020572953 518864658 /nfs/dbraw/zinc/86/46/58/518864658.db2.gz ZFYTXLVTLPAUMO-INIZCTEOSA-N 1 2 367.287 2.937 50 30 FFEALO O=C(COc1ccccc1F)N=C1[NH+]=C2N=CC=CN2Cc2ccccc21 ZINC000254853439 1014622813 /nfs/dbraw/zinc/62/28/13/1014622813.db2.gz RHQOWXFTURWDOV-UHFFFAOYSA-N 1 2 362.364 2.948 50 30 FFEALO COc1c2c(c(C(=O)/C=C/c3cccn3C)c3c1C[N@H+](C)CC3)OCO2 ZINC000020112876 220311784 /nfs/dbraw/zinc/31/17/84/220311784.db2.gz LAQCMTRFWGAUTH-VOTSOKGWSA-N 1 2 354.406 2.646 50 30 biogenic FFEALO COc1c2c(c(C(=O)/C=C/c3cccn3C)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020112876 220311787 /nfs/dbraw/zinc/31/17/87/220311787.db2.gz LAQCMTRFWGAUTH-VOTSOKGWSA-N 1 2 354.406 2.646 50 30 biogenic FFEALO CCn1c(C)cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1C ZINC000027103423 220529388 /nfs/dbraw/zinc/52/93/88/220529388.db2.gz AXAICIBXGICHTE-UHFFFAOYSA-N 1 2 350.466 2.955 50 30 FFEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000058158075 136130478 /nfs/dbraw/zinc/13/04/78/136130478.db2.gz GWSDRTJLJKHRDK-OAHLLOKOSA-N 1 2 352.413 2.847 50 30 FFEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000022937369 507321406 /nfs/dbraw/zinc/32/14/06/507321406.db2.gz GSCRSXCPBBSQPE-UHFFFAOYSA-N 1 2 358.442 2.515 50 30 FFEALO CC(=O)N1CCC[N@@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)CC1 ZINC000095953636 508199234 /nfs/dbraw/zinc/19/92/34/508199234.db2.gz ZMWIPZPSILRKAN-HNNXBMFYSA-N 1 2 374.510 2.574 50 30 FFEALO CC(=O)N1CCC[N@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)CC1 ZINC000095953636 508199238 /nfs/dbraw/zinc/19/92/38/508199238.db2.gz ZMWIPZPSILRKAN-HNNXBMFYSA-N 1 2 374.510 2.574 50 30 FFEALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@H+](C)Cc1ccc(C#N)cc1 ZINC000014158579 220111210 /nfs/dbraw/zinc/11/12/10/220111210.db2.gz ADZRPTGKOJCJFC-HNNXBMFYSA-N 1 2 362.433 2.754 50 30 FFEALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000014158579 220111212 /nfs/dbraw/zinc/11/12/12/220111212.db2.gz ADZRPTGKOJCJFC-HNNXBMFYSA-N 1 2 362.433 2.754 50 30 FFEALO COc1ccc([C@]2(C#N)C[C@@H]3[NH2+]CCN=C3CN2Cc2ccccc2)cc1 ZINC000022576565 220390994 /nfs/dbraw/zinc/39/09/94/220390994.db2.gz GMTZLFQZPBBABA-RBBKRZOGSA-N 1 2 360.461 2.733 50 30 FFEALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000009338196 506691274 /nfs/dbraw/zinc/69/12/74/506691274.db2.gz HCBFQBRYNWGYAE-IBGZPJMESA-N 1 2 364.380 2.715 50 30 FFEALO Cc1ccc(C)c(S(=O)(=O)NCC#CC[N@@H+]2CCc3ccccc3C2)c1 ZINC000075165083 508087392 /nfs/dbraw/zinc/08/73/92/508087392.db2.gz FSWNFADLQLWLKE-UHFFFAOYSA-N 1 2 368.502 2.643 50 30 FFEALO Cc1ccc(C)c(S(=O)(=O)NCC#CC[N@H+]2CCc3ccccc3C2)c1 ZINC000075165083 508087396 /nfs/dbraw/zinc/08/73/96/508087396.db2.gz FSWNFADLQLWLKE-UHFFFAOYSA-N 1 2 368.502 2.643 50 30 FFEALO CC(=O)N[C@H]1CCC[N@@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)C1 ZINC000095953653 508199354 /nfs/dbraw/zinc/19/93/54/508199354.db2.gz UMTSAEXKYLAKGG-HOCLYGCPSA-N 1 2 374.510 2.620 50 30 FFEALO CC(=O)N[C@H]1CCC[N@H+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)C1 ZINC000095953653 508199357 /nfs/dbraw/zinc/19/93/57/508199357.db2.gz UMTSAEXKYLAKGG-HOCLYGCPSA-N 1 2 374.510 2.620 50 30 FFEALO COc1ccc(C(N)=[NH+]O[C@H](C)C(=O)Nc2ccccc2F)cc1OC ZINC000032718814 523371391 /nfs/dbraw/zinc/37/13/91/523371391.db2.gz KSFYOISLCZBCJY-LLVKDONJSA-N 1 2 361.373 2.507 50 30 FFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241326079 524266985 /nfs/dbraw/zinc/26/69/85/524266985.db2.gz LZCFIMIYHLFUGG-YOEHRIQHSA-N 1 2 351.406 2.657 50 30 FFEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000241326079 524266993 /nfs/dbraw/zinc/26/69/93/524266993.db2.gz LZCFIMIYHLFUGG-YOEHRIQHSA-N 1 2 351.406 2.657 50 30 FFEALO OCC[C@@H]1C[N@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)c(F)c1 ZINC000020992754 527564450 /nfs/dbraw/zinc/56/44/50/527564450.db2.gz BCJNNILRRGVKGY-HXUWFJFHSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@@H]1C[N@@H+](CC#Cc2ccccc2)CCN1Cc1ccc(F)c(F)c1 ZINC000020992754 527564457 /nfs/dbraw/zinc/56/44/57/527564457.db2.gz BCJNNILRRGVKGY-HXUWFJFHSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccc(F)c(F)c1 ZINC000020992754 527564463 /nfs/dbraw/zinc/56/44/63/527564463.db2.gz BCJNNILRRGVKGY-HXUWFJFHSA-N 1 2 370.443 2.885 50 30 FFEALO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@H+]1Cc1ccc(F)c(F)c1 ZINC000020992754 527564470 /nfs/dbraw/zinc/56/44/70/527564470.db2.gz BCJNNILRRGVKGY-HXUWFJFHSA-N 1 2 370.443 2.885 50 30 FFEALO NC(=[NH+]OCC(=O)N1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000048287750 570940658 /nfs/dbraw/zinc/94/06/58/570940658.db2.gz DEYSIDJCAWEYQE-UHFFFAOYSA-N 1 2 367.449 2.915 50 30 FFEALO Cc1ccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2cc(C#CCO)cs2)o1 ZINC000067851995 221295352 /nfs/dbraw/zinc/29/53/52/221295352.db2.gz CJRWKIQGBDZUDO-IBGZPJMESA-N 1 2 353.447 2.864 50 30 FFEALO CC1CCC(C#N)(N(C)C(=O)C[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000057290122 136128382 /nfs/dbraw/zinc/12/83/82/136128382.db2.gz BDCGZPUOZZECNO-UHFFFAOYSA-N 1 2 354.498 2.739 50 30 FFEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2)CC1 ZINC000057352459 136128723 /nfs/dbraw/zinc/12/87/23/136128723.db2.gz PUWIHAOZAUDICS-SFHVURJKSA-N 1 2 354.498 2.882 50 30 FFEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2)CC1 ZINC000057352463 136128725 /nfs/dbraw/zinc/12/87/25/136128725.db2.gz PUWIHAOZAUDICS-GOSISDBHSA-N 1 2 354.498 2.882 50 30 FFEALO N#Cc1c(Cl)cccc1N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000058176658 136130755 /nfs/dbraw/zinc/13/07/55/136130755.db2.gz QDHQEUAATNSXDF-UHFFFAOYSA-N 1 2 360.889 2.736 50 30 FFEALO Cc1nn2c(nc(C)cc2N2CC[NH+](Cc3ccccc3C#N)CC2)c1C ZINC000072420356 136145951 /nfs/dbraw/zinc/14/59/51/136145951.db2.gz PXEFUCOQYCXOQU-UHFFFAOYSA-N 1 2 360.465 2.848 50 30 FFEALO CN(C)C=[NH+]c1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002162974 506273993 /nfs/dbraw/zinc/27/39/93/506273993.db2.gz GKKGKJUVTWCCAG-RIYZIHGNSA-N 1 2 351.413 2.643 50 30 FFEALO C#CC[N@@H+](Cc1cnc(S(C)(=O)=O)n1CC(C)C)C1CCCCC1 ZINC000023144595 507334596 /nfs/dbraw/zinc/33/45/96/507334596.db2.gz XAMIDMGKBMKUAE-UHFFFAOYSA-N 1 2 351.516 2.711 50 30 FFEALO C#CC[N@H+](Cc1cnc(S(C)(=O)=O)n1CC(C)C)C1CCCCC1 ZINC000023144595 507334600 /nfs/dbraw/zinc/33/46/00/507334600.db2.gz XAMIDMGKBMKUAE-UHFFFAOYSA-N 1 2 351.516 2.711 50 30 FFEALO Cc1nc(NC(=O)c2ccc(-n3cc[nH+]c3)nc2)sc1SCC#N ZINC000048363465 570951544 /nfs/dbraw/zinc/95/15/44/570951544.db2.gz NTLICHUUDXHQTA-UHFFFAOYSA-N 1 2 356.436 2.900 50 30 FFEALO COc1cc(Cl)cc(C[NH+]2CCN(c3ncccc3C#N)CC2)c1OC ZINC000065404390 221213447 /nfs/dbraw/zinc/21/34/47/221213447.db2.gz XHPGELOLQUXQJS-UHFFFAOYSA-N 1 2 372.856 2.946 50 30 FFEALO N#Cc1c(N)nc2c(c1-c1ccc(OCCn3cc[nH+]c3)cc1)COCC2 ZINC000071403984 221344666 /nfs/dbraw/zinc/34/46/66/221344666.db2.gz OGMUVQKRJVLOAG-UHFFFAOYSA-N 1 2 361.405 2.551 50 30 FFEALO C(=[NH+]/c1nnc(N2CCC(c3ccccc3)CC2)s1)\N1CCOCC1 ZINC000001418471 506262386 /nfs/dbraw/zinc/26/23/86/506262386.db2.gz PNOBLXHYEKGMNH-XMHGGMMESA-N 1 2 357.483 2.914 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)cs1 ZINC000040155645 506476341 /nfs/dbraw/zinc/47/63/41/506476341.db2.gz NDVLRDNXQLFBFS-CYBMUJFWSA-N 1 2 360.483 2.777 50 30 FFEALO COc1ccccc1NC(=S)N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000252467398 509837796 /nfs/dbraw/zinc/83/77/96/509837796.db2.gz HXMOUTIJPIIGFT-UHFFFAOYSA-N 1 2 370.478 2.852 50 30 FFEALO C=CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036254716 518925894 /nfs/dbraw/zinc/92/58/94/518925894.db2.gz RNXRBQZOLTULEZ-FQEVSTJZSA-N 1 2 369.509 2.614 50 30 FFEALO CCCCOC(=O)c1ccc(NC(=O)CO[NH+]=C(N)c2ccccc2)cc1 ZINC000020887402 520722016 /nfs/dbraw/zinc/72/20/16/520722016.db2.gz ANUZLUFYJFBGES-UHFFFAOYSA-N 1 2 369.421 2.919 50 30 FFEALO Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)NC(NCc3ccccc3)=[NH+]2)c1 ZINC000002342972 524359887 /nfs/dbraw/zinc/35/98/87/524359887.db2.gz ZUMLFAQLRIIIPZ-KRWDZBQOSA-N 1 2 350.422 2.926 50 30 FFEALO C=CCn1c(=O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(O)[nH]c1=S ZINC000020411759 220326052 /nfs/dbraw/zinc/32/60/52/220326052.db2.gz HXEVDNDJEKHDSF-HNNXBMFYSA-N 1 2 354.435 2.514 50 30 biogenic FFEALO C=CCn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=S ZINC000020411759 220326056 /nfs/dbraw/zinc/32/60/56/220326056.db2.gz HXEVDNDJEKHDSF-HNNXBMFYSA-N 1 2 354.435 2.514 50 30 biogenic FFEALO CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000012453163 263370730 /nfs/dbraw/zinc/37/07/30/263370730.db2.gz KIVIWCWCLQUJHO-MRXNPFEDSA-N 1 2 374.456 2.900 50 30 FFEALO CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000012453163 263370731 /nfs/dbraw/zinc/37/07/31/263370731.db2.gz KIVIWCWCLQUJHO-MRXNPFEDSA-N 1 2 374.456 2.900 50 30 FFEALO Cc1cc(C(=O)ONC(=[NH2+])CSc2ncccc2C(F)(F)F)no1 ZINC000004365351 506373561 /nfs/dbraw/zinc/37/35/61/506373561.db2.gz WSQUCFZEYASUKU-UHFFFAOYSA-N 1 2 360.317 2.618 50 30 FFEALO [NH2+]=C(NOC(=O)COc1cccc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000005044290 506417272 /nfs/dbraw/zinc/41/72/72/506417272.db2.gz OMQLFEBBGDXTAH-UHFFFAOYSA-N 1 2 365.345 2.991 50 30 FFEALO C=CCN1C(SCc2c(F)cccc2Cl)=[NH+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000013653542 506949816 /nfs/dbraw/zinc/94/98/16/506949816.db2.gz RCXSRYNZPMEBDU-UONOGXRCSA-N 1 2 374.890 2.736 50 30 FFEALO Cc1ccn2cc(CN3CC(=O)N(c4ccccc4C#N)C[C@@H]3C)[nH+]c2c1 ZINC000426618628 513996662 /nfs/dbraw/zinc/99/66/62/513996662.db2.gz ZOGZZZLRDDIYHN-INIZCTEOSA-N 1 2 359.433 2.752 50 30 FFEALO N#Cc1ccc(N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c(Cl)c1 ZINC000567834136 518736542 /nfs/dbraw/zinc/73/65/42/518736542.db2.gz LUTFTDABMJEKKJ-UHFFFAOYSA-N 1 2 368.872 2.928 50 30 FFEALO N#Cc1ccc(N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c(Cl)c1 ZINC000567834136 518736545 /nfs/dbraw/zinc/73/65/45/518736545.db2.gz LUTFTDABMJEKKJ-UHFFFAOYSA-N 1 2 368.872 2.928 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCC2CCN(C(=O)OC(C)(C)C)CC2)cs1 ZINC000225827538 526767121 /nfs/dbraw/zinc/76/71/21/526767121.db2.gz SSBMPBIURUCCFN-UHFFFAOYSA-N 1 2 368.503 2.930 50 30 FFEALO [NH2+]=C(NOC(=O)c1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1 ZINC000004361934 526805315 /nfs/dbraw/zinc/80/53/15/526805315.db2.gz WPFQXLCVBZHMES-CQSZACIVSA-N 1 2 366.295 2.974 50 30 FFEALO Cc1cccc(NC2=C(N3CC[NH+](C)CC3)C(=O)c3ccccc3C2=O)c1 ZINC000020060308 220309997 /nfs/dbraw/zinc/30/99/97/220309997.db2.gz UIMPYFRLYZWAON-UHFFFAOYSA-N 1 2 361.445 2.945 50 30 FFEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)o1 ZINC000020503229 220331450 /nfs/dbraw/zinc/33/14/50/220331450.db2.gz JXEPZOGAOIBSNZ-WQRHYEAKSA-N 1 2 354.406 2.657 50 30 FFEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)NCCC3=CCCCC3)CC2)cc1 ZINC000022787261 220399454 /nfs/dbraw/zinc/39/94/54/220399454.db2.gz CYELGIPOWSQPHI-UHFFFAOYSA-N 1 2 366.509 2.683 50 30 FFEALO N#Cc1cccnc1NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1 ZINC000067967511 221310754 /nfs/dbraw/zinc/31/07/54/221310754.db2.gz WHCKORROMINDDK-UHFFFAOYSA-N 1 2 371.448 2.682 50 30 FFEALO COc1ccccc1OCc1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000002200554 506273439 /nfs/dbraw/zinc/27/34/39/506273439.db2.gz BBKDULOQLKMBKP-UHFFFAOYSA-N 1 2 353.382 2.833 50 30 FFEALO Cc1nc(CC(N)=[NH+]OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cs1 ZINC000040155646 506475890 /nfs/dbraw/zinc/47/58/90/506475890.db2.gz NDVLRDNXQLFBFS-ZDUSSCGKSA-N 1 2 360.483 2.777 50 30 FFEALO CN(C(=O)C[NH+]1CCN(c2ccccc2F)CC1)C1(C#N)CCCCC1 ZINC000057369378 507249200 /nfs/dbraw/zinc/24/92/00/507249200.db2.gz AFICQYVBZMSJJS-UHFFFAOYSA-N 1 2 358.461 2.633 50 30 FFEALO N#Cc1c(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cn2ccccc12 ZINC000022930865 507321239 /nfs/dbraw/zinc/32/12/39/507321239.db2.gz AJLLAXCMPMVHPD-UHFFFAOYSA-N 1 2 374.444 2.857 50 30 FFEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000170603585 509678224 /nfs/dbraw/zinc/67/82/24/509678224.db2.gz ZSYSCEYMULATDE-QGZVFWFLSA-N 1 2 369.490 2.594 50 30 FFEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000170603585 509678229 /nfs/dbraw/zinc/67/82/29/509678229.db2.gz ZSYSCEYMULATDE-QGZVFWFLSA-N 1 2 369.490 2.594 50 30 FFEALO COc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000057406029 537069976 /nfs/dbraw/zinc/06/99/76/537069976.db2.gz KTTYNZCVKJHDHL-MRXNPFEDSA-N 1 2 364.449 2.716 50 30 FFEALO