smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH+]c(-c2ccc(Cl)cc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000001882298 204022437 /nfs/dbraw/zinc/02/24/37/204022437.db2.gz DGEXCEJGYPOIEC-ODCIPOBUSA-N 1 2 365.651 4.975 50 30 FJEALO Brc1ccc(-c2csc(/[NH+]=C/N3CCCCC3)n2)cc1 ZINC000056897722 221081756 /nfs/dbraw/zinc/08/17/56/221081756.db2.gz RWNHBWBZYDJUPJ-GZTJUZNOSA-N 1 2 350.285 4.718 50 30 FJEALO CCCc1c/c(=[NH+]\c2ccc(OCC)cc2)n2c3ccccc3[nH]c2c1C#N ZINC000102867808 222312193 /nfs/dbraw/zinc/31/21/93/222312193.db2.gz PXGYFRXLGKQLQZ-YYDJUVGSSA-N 1 2 370.456 4.876 50 30 FJEALO c1sc(=NNC2=[NH+]CCCCC2)n(-c2ccccc2)c1-c1ccccc1 ZINC000005332109 263340572 /nfs/dbraw/zinc/34/05/72/263340572.db2.gz NTWRSPCQDGAOKW-DARPEHSRSA-N 1 2 362.502 4.584 50 30 FJEALO C=CCc1ccc(OCCn2c(C)[nH+]c3cc(C)c(C)cc32)c(OC)c1 ZINC000006767814 519139575 /nfs/dbraw/zinc/13/95/75/519139575.db2.gz HKOKQKGSCBFWKL-UHFFFAOYSA-N 1 2 350.462 4.778 50 30 FJEALO COc1cccc(NC(=[NH+]c2cccc(C)c2C)n2sc(C)cc2=N)c1 ZINC000020417677 525778218 /nfs/dbraw/zinc/77/82/18/525778218.db2.gz IYIGWSZMFPCJPG-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO ClC(/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)=C/c1ccccc1 ZINC000013689418 570784837 /nfs/dbraw/zinc/78/48/37/570784837.db2.gz BDPSNXCQQWFUHW-CVQPQMNISA-N 1 2 374.315 4.723 50 30 FJEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000019833928 570904550 /nfs/dbraw/zinc/90/45/50/570904550.db2.gz YPTJQBPKWFJWET-PXLXIMEGSA-N 1 2 362.304 4.535 50 30 FJEALO CC1CC[NH+](CC(=O)Nc2ncc(Cc3ccccc3Cl)s2)CC1 ZINC000049640489 570964688 /nfs/dbraw/zinc/96/46/88/570964688.db2.gz CWPAPAUTHROVIW-UHFFFAOYSA-N 1 2 363.914 4.707 50 30 FJEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000249840979 571271110 /nfs/dbraw/zinc/27/11/10/571271110.db2.gz SNYJBBZSYYCSAF-UHFFFAOYSA-N 1 2 352.265 4.991 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000020624374 571331594 /nfs/dbraw/zinc/33/15/94/571331594.db2.gz NEAFYMBJNVHXRD-WQRHYEAKSA-N 1 2 357.837 4.504 50 30 FJEALO COc1ccc(/C=N/n2c(N)[nH+]c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000001882262 204022314 /nfs/dbraw/zinc/02/23/14/204022314.db2.gz WSTPMBQHMGOWAX-PCLIKHOPSA-N 1 2 368.440 4.690 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc(Cl)cc1)O2 ZINC000036065978 205002285 /nfs/dbraw/zinc/00/22/85/205002285.db2.gz NEAFYMBJNVHXRD-WOJGMQOQSA-N 1 2 357.837 4.504 50 30 FJEALO CC(C)c1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019773202 263376621 /nfs/dbraw/zinc/37/66/21/263376621.db2.gz QWZNSZNNNXAQAG-HZHRSRAPSA-N 1 2 355.913 4.615 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020650090 521648869 /nfs/dbraw/zinc/64/88/69/521648869.db2.gz OAOBCCGIETXUFT-PDGQHHTCSA-N 1 2 357.475 4.692 50 30 FJEALO CCC[NH+](CCC)c1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1 ZINC000004477901 521650314 /nfs/dbraw/zinc/65/03/14/521650314.db2.gz KUPBCNZYLBKGEW-XQNSMLJCSA-N 1 2 374.492 4.611 50 30 FJEALO COc1ccc(C)cc1NC(=[NH+]c1ccc(C)cc1)n1sc(C)cc1=N ZINC000020357395 523817082 /nfs/dbraw/zinc/81/70/82/523817082.db2.gz HCWZHVIFBGKRTG-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO COc1cccc(NC(=[NH+]c2ccc(C)c(C)c2)n2sc(C)cc2=N)c1 ZINC000020394610 525777848 /nfs/dbraw/zinc/77/78/48/525777848.db2.gz POFQXIKGJOQTFB-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO COc1cccc(NC(=[NH+]c2cccc(Cl)c2)n2sc(C)cc2=N)c1 ZINC000020344086 526135509 /nfs/dbraw/zinc/13/55/09/526135509.db2.gz JIKDXAIPWJNWCP-UHFFFAOYSA-N 1 2 372.881 4.647 50 30 FJEALO Cl/C(C=NN1CC[NH+](Cc2ccccc2Cl)CC1)=C\c1ccccc1 ZINC000245238552 526923705 /nfs/dbraw/zinc/92/37/05/526923705.db2.gz UCTUKMAOYUINRI-TUNHWAAVSA-N 1 2 374.315 4.723 50 30 FJEALO O=C(/C=C/c1ccc(Br)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008715797 570685604 /nfs/dbraw/zinc/68/56/04/570685604.db2.gz HVYJNQHFBAFKGH-XCVCLJGOSA-N 1 2 353.219 4.531 50 30 FJEALO O=C(/C=C\c1ccccc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097475337 570688552 /nfs/dbraw/zinc/68/85/52/570688552.db2.gz TTXSAWZPWRKYIT-YFHOEESVSA-N 1 2 353.219 4.531 50 30 FJEALO C=CCc1c(C)nc(-c2ccccc2)nc1N[NH+]=C(C)c1ccc(N)cc1 ZINC000252598974 571284628 /nfs/dbraw/zinc/28/46/28/571284628.db2.gz DFYOWQQLNMCEBM-UHFFFAOYSA-N 1 2 357.461 4.599 50 30 FJEALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020647501 571331614 /nfs/dbraw/zinc/33/16/14/571331614.db2.gz NCMRWOGLPHBUSW-KLAYFECZSA-N 1 2 369.486 4.548 50 30 FJEALO COc1ccccc1[C@]1(CC/[NH+]=C/c2ccccc2O)CCOC(C)(C)C1 ZINC000002477472 571337207 /nfs/dbraw/zinc/33/72/07/571337207.db2.gz BDHBVVUKGKQZDS-DIVQNALZSA-N 1 2 367.489 4.737 50 30 FJEALO C=CCn1c2ccccc2n(C[C@@H](O)c2ccc(-c3ccccc3)cc2)c1=[NH2+] ZINC000020082441 210156242 /nfs/dbraw/zinc/15/62/42/210156242.db2.gz CYLGNYPAHRKAGZ-HSZRJFAPSA-N 1 2 369.468 4.509 50 30 FJEALO Clc1ccccc1C[NH+]1CCN(/N=C/c2cccc3ccccc23)CC1 ZINC000019626266 211239984 /nfs/dbraw/zinc/23/99/84/211239984.db2.gz IAJVUCMQBKWXSC-LFVJCYFKSA-N 1 2 363.892 4.645 50 30 FJEALO CCCCCCCn1c2ccccc2n(CCOc2ccccc2)c1=[NH2+] ZINC000100698837 222250213 /nfs/dbraw/zinc/25/02/13/222250213.db2.gz RHHZEFOBANXTOZ-UHFFFAOYSA-N 1 2 351.494 4.972 50 30 FJEALO C=CCc1c(C)nc(-c2ccccc2)nc1N[NH+]=C(C)c1ccc(N)cc1 ZINC000004115943 519120613 /nfs/dbraw/zinc/12/06/13/519120613.db2.gz DFYOWQQLNMCEBM-CVKSISIWSA-N 1 2 357.461 4.599 50 30 FJEALO COc1ccc(C=Nn2c(N)[nH+]c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000252634990 523884359 /nfs/dbraw/zinc/88/43/59/523884359.db2.gz WSTPMBQHMGOWAX-UHFFFAOYSA-N 1 2 368.440 4.690 50 30 aggregator FJEALO N#Cc1ccc(F)c(C[NH2+][C@@H](c2cccc(Cl)c2)c2ccccn2)c1 ZINC000084609854 526639145 /nfs/dbraw/zinc/63/91/45/526639145.db2.gz NHTADHLLIQHETB-FQEVSTJZSA-N 1 2 351.812 4.625 50 30 FJEALO CCN(CC)c1ccc(C=[NH+]Nc2ncnc3sc(C)c(C)c32)cc1 ZINC000004674857 571157468 /nfs/dbraw/zinc/15/74/68/571157468.db2.gz KMMVOGNPZRMTBE-SSDVNMTOSA-N 1 2 353.495 4.600 50 30 FJEALO Cc1cc[nH+]c(C)c1NC(=O)COc1ccc(Br)cc1Cl ZINC000328594877 571323702 /nfs/dbraw/zinc/32/37/02/571323702.db2.gz FIALODDXWALUNT-UHFFFAOYSA-N 1 2 369.646 4.781 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(C)C)cc1)O2 ZINC000020663710 571331625 /nfs/dbraw/zinc/33/16/25/571331625.db2.gz PUXOHZIATMBXSH-BKUYFWCQSA-N 1 2 365.473 4.974 50 30 FJEALO COc1ccc(C=NNc2cc(C)[nH+]c3ccc(Br)cc23)cc1 ZINC000005215369 204198079 /nfs/dbraw/zinc/19/80/79/204198079.db2.gz TXCOIOMQKZPPQM-RGVLZGJSSA-N 1 2 370.250 4.760 50 30 FJEALO CC([NH2+]N(Cc1ccccc1)c1ccccc1)=C1C(=O)CC(C)(C)CC1=O ZINC000101642337 222278872 /nfs/dbraw/zinc/27/88/72/222278872.db2.gz IKCVPTBPMCNKKF-JJIBRWJFSA-N 1 2 362.473 4.644 50 30 FJEALO Cc1cccc(NC(=O)ONC(=[NH2+])C(c2ccccc2)c2ccccc2)c1 ZINC000006550665 263345992 /nfs/dbraw/zinc/34/59/92/263345992.db2.gz PQLWVRFJBKYTAY-UHFFFAOYSA-N 1 2 359.429 4.648 50 30 FJEALO C/C(C=NN1CC[NH+](Cc2ccccc2Cl)CC1)=C\c1ccccc1 ZINC000245238339 518474087 /nfs/dbraw/zinc/47/40/87/518474087.db2.gz KWVXTUBVGIUVEN-NNQSBTTHSA-N 1 2 353.897 4.547 50 30 FJEALO COc1ccccc1[NH+]=C(Nc1ccc(C)c(C)c1)n1sc(C)cc1=N ZINC000020394450 524531962 /nfs/dbraw/zinc/53/19/62/524531962.db2.gz XMBOVVNJJSQARY-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO CCCCC1CCC(c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)CC1 ZINC000008845147 571062948 /nfs/dbraw/zinc/06/29/48/571062948.db2.gz QSQQVEXTPYJVTI-UHFFFAOYSA-N 1 2 355.486 4.709 50 30 FJEALO C=CCSc1ccccc1NC(=O)C[N@@H+](C)[C@H](C)c1ccccc1OC ZINC000026333912 571149159 /nfs/dbraw/zinc/14/91/59/571149159.db2.gz BUMFWADCCKHVHH-MRXNPFEDSA-N 1 2 370.518 4.605 50 30 FJEALO C=CCSc1ccccc1NC(=O)C[N@H+](C)[C@H](C)c1ccccc1OC ZINC000026333912 571149161 /nfs/dbraw/zinc/14/91/61/571149161.db2.gz BUMFWADCCKHVHH-MRXNPFEDSA-N 1 2 370.518 4.605 50 30 FJEALO CN(C)c1ccc(C(=[NH+]Nc2ccccc2)c2ccc(N(C)C)cc2)cc1 ZINC000071769666 571166257 /nfs/dbraw/zinc/16/62/57/571166257.db2.gz ZNLFYOMNBBMQPO-UHFFFAOYSA-N 1 2 358.489 4.683 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000020533468 210235785 /nfs/dbraw/zinc/23/57/85/210235785.db2.gz KUXMBRGIHUJSHJ-WQRHYEAKSA-N 1 2 357.837 4.504 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@@H+](Cc1ccc(C#N)cc1)CCO2 ZINC000067690649 205384659 /nfs/dbraw/zinc/38/46/59/205384659.db2.gz ZSHZTCLQWFYYJG-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@H+](Cc1ccc(C#N)cc1)CCO2 ZINC000067690649 205384662 /nfs/dbraw/zinc/38/46/62/205384662.db2.gz ZSHZTCLQWFYYJG-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO O=C(C=Cc1ccc(Cl)cc1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000096767535 222131146 /nfs/dbraw/zinc/13/11/46/222131146.db2.gz DBNAYMXFFBNQRQ-WCIBSUBMSA-N 1 2 356.878 4.950 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000020647558 521647654 /nfs/dbraw/zinc/64/76/54/521647654.db2.gz GWTWPBWXFJZTQR-MOSHPQCFSA-N 1 2 369.436 4.770 50 30 FJEALO COc1ccc(NC(=[NH+]c2cccc(Cl)c2)n2sc(C)cc2=N)cc1 ZINC000020344032 524379126 /nfs/dbraw/zinc/37/91/26/524379126.db2.gz NLRZELIPLVIXSU-UHFFFAOYSA-N 1 2 372.881 4.647 50 30 FJEALO N#Cc1ccc(F)c(C[NH2+][C@H](c2cccc(Cl)c2)c2ccccn2)c1 ZINC000084609852 526639107 /nfs/dbraw/zinc/63/91/07/526639107.db2.gz NHTADHLLIQHETB-HXUWFJFHSA-N 1 2 351.812 4.625 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cccc(Cl)c1)O2 ZINC000033362601 571064745 /nfs/dbraw/zinc/06/47/45/571064745.db2.gz KUXMBRGIHUJSHJ-WOJGMQOQSA-N 1 2 357.837 4.504 50 30 FJEALO C=CCOc1nc2ccc(C)cc2cc1C[NH2+][C@H](C)c1csc(C)n1 ZINC000012571357 571118356 /nfs/dbraw/zinc/11/83/56/571118356.db2.gz TXNWYICNQVIOTO-CQSZACIVSA-N 1 2 353.491 4.724 50 30 FJEALO COc1ccc2cc(C[N@@H+]3CCC[C@H](C#N)C3)c(-c3cccs3)nc2c1 ZINC000072410689 571192114 /nfs/dbraw/zinc/19/21/14/571192114.db2.gz FAFWNHRPLRKRGL-OAHLLOKOSA-N 1 2 363.486 4.707 50 30 FJEALO COc1ccc2cc(C[N@H+]3CCC[C@H](C#N)C3)c(-c3cccs3)nc2c1 ZINC000072410689 571192116 /nfs/dbraw/zinc/19/21/16/571192116.db2.gz FAFWNHRPLRKRGL-OAHLLOKOSA-N 1 2 363.486 4.707 50 30 FJEALO CCCN(C)c1ccc(/C=[NH+]/NC(=S)Nc2cccc(Cl)c2)cc1 ZINC000003051109 571344313 /nfs/dbraw/zinc/34/43/13/571344313.db2.gz ZMJMEWIQCSUASB-DEDYPNTBSA-N 1 2 360.914 4.507 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCCCCC2)C1=O ZINC000008991634 210231678 /nfs/dbraw/zinc/23/16/78/210231678.db2.gz ABBYODUDCVKUEH-PDGQHHTCSA-N 1 2 369.486 4.754 50 30 FJEALO Cc1cccc(C)c1OC1C[NH+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000216237555 206356920 /nfs/dbraw/zinc/35/69/20/206356920.db2.gz LZZASOWFWDKLGQ-UHFFFAOYSA-N 1 2 358.441 4.698 50 30 FJEALO Cc1ccc(C(=O)NCC/[NH+]=C/c2cccc(Oc3ccccc3)c2)cc1 ZINC000004715536 263336429 /nfs/dbraw/zinc/33/64/29/263336429.db2.gz LEBMQTXKJZFEGU-JJIBRWJFSA-N 1 2 358.441 4.636 50 30 FJEALO CC(/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1)=C\c1ccccc1 ZINC000019771777 263375988 /nfs/dbraw/zinc/37/59/88/263375988.db2.gz KWVXTUBVGIUVEN-WINQIOIRSA-N 1 2 353.897 4.547 50 30 FJEALO CC(C)(C)c1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000239235717 519025600 /nfs/dbraw/zinc/02/56/00/519025600.db2.gz WOBOQOBAWLSSHX-UHFFFAOYSA-N 1 2 369.940 4.789 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000020650008 521648333 /nfs/dbraw/zinc/64/83/33/521648333.db2.gz JLAACRBITVZNKC-UNOMPAQXSA-N 1 2 355.434 4.532 50 30 FJEALO Cc1ccc(Cc2cnc(NC(=O)C[NH+]3CCCCC3)s2)cc1Cl ZINC000051364648 524693633 /nfs/dbraw/zinc/69/36/33/524693633.db2.gz BYPXWQCKEOUFJL-UHFFFAOYSA-N 1 2 363.914 4.770 50 30 FJEALO Cc1cc(=N)n(C(Nc2cccc(C#N)c2)=[NH+]c2ccc(Cl)cc2)s1 ZINC000020343995 526097752 /nfs/dbraw/zinc/09/77/52/526097752.db2.gz KBDGSYDFWAHQBY-UHFFFAOYSA-N 1 2 367.865 4.510 50 30 FJEALO CCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2cccs2)C1=N ZINC000002901769 570543534 /nfs/dbraw/zinc/54/35/34/570543534.db2.gz UUJWZHNKGGWJMI-UHFFFAOYSA-N 1 2 355.507 4.837 50 30 FJEALO CCCCCCCN1c2ccccc2[N@H+](CC(=O)c2cccs2)C1=N ZINC000002901769 570543536 /nfs/dbraw/zinc/54/35/36/570543536.db2.gz UUJWZHNKGGWJMI-UHFFFAOYSA-N 1 2 355.507 4.837 50 30 FJEALO C[NH+](C)/C=C/c1snc(SCc2c(F)cccc2Cl)c1C#N ZINC000052525250 571189516 /nfs/dbraw/zinc/18/95/16/571189516.db2.gz CZTPCTBKCJGTDN-VOTSOKGWSA-N 1 2 353.875 4.632 50 30 FJEALO C=CCC(O)(CC=C)c1ccc(C[N@H+](Cc2ccccc2F)C2CC2)o1 ZINC000036202206 571245006 /nfs/dbraw/zinc/24/50/06/571245006.db2.gz RPFWCCSESPZMFY-UHFFFAOYSA-N 1 2 355.453 4.923 50 30 FJEALO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2ccccc2F)C2CC2)o1 ZINC000036202206 571245007 /nfs/dbraw/zinc/24/50/07/571245007.db2.gz RPFWCCSESPZMFY-UHFFFAOYSA-N 1 2 355.453 4.923 50 30 FJEALO C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000020647507 571331616 /nfs/dbraw/zinc/33/16/16/571331616.db2.gz NCMRWOGLPHBUSW-KEHVOCCWSA-N 1 2 369.486 4.548 50 30 FJEALO CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2)CC(C)C ZINC000020649378 571331686 /nfs/dbraw/zinc/33/16/86/571331686.db2.gz DMRDPTHWZDPKBK-JMIUGGIZSA-N 1 2 369.461 4.715 50 30 FJEALO Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000000665381 210259174 /nfs/dbraw/zinc/25/91/74/210259174.db2.gz POWROVPGKJFCKL-UHFFFAOYSA-N 1 2 370.452 4.623 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@@H](C)C2)C1=O ZINC000009476679 210230863 /nfs/dbraw/zinc/23/08/63/210230863.db2.gz QKWUDUSLAZBPFH-CCOVPTLTSA-N 1 2 369.486 4.610 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@@H](C)C2)C1=O ZINC000009476679 210230866 /nfs/dbraw/zinc/23/08/66/210230866.db2.gz QKWUDUSLAZBPFH-CCOVPTLTSA-N 1 2 369.486 4.610 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@@H+](Cc1cccc(C#N)c1)CCO2 ZINC000067852471 221295316 /nfs/dbraw/zinc/29/53/16/221295316.db2.gz KHGSIOYPLZPCLD-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@H+](Cc1cccc(C#N)c1)CCO2 ZINC000067852471 221295319 /nfs/dbraw/zinc/29/53/19/221295319.db2.gz KHGSIOYPLZPCLD-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO O=C(C=Cc1cccc(Cl)c1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000033620967 263395768 /nfs/dbraw/zinc/39/57/68/263395768.db2.gz VXEUAFXKNPCCCA-YHYXMXQVSA-N 1 2 356.878 4.950 50 30 FJEALO CC(C)c1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000244795062 519835467 /nfs/dbraw/zinc/83/54/67/519835467.db2.gz QYVBAMNHWODIHF-UHFFFAOYSA-N 1 2 355.913 4.615 50 30 FJEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccccc3Cl)cc2F)CC1 ZINC000013059463 521697066 /nfs/dbraw/zinc/69/70/66/521697066.db2.gz GVTRPSXRMBNVHF-CSKARUKUSA-N 1 2 372.871 4.517 50 30 FJEALO Cc1cc(=N)n(C(Nc2ccc(C#N)cc2)=[NH+]c2ccc(Cl)cc2)s1 ZINC000020343984 526098809 /nfs/dbraw/zinc/09/88/09/526098809.db2.gz KTKFRWHRJBNPBK-UHFFFAOYSA-N 1 2 367.865 4.510 50 30 FJEALO ClC(/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1)=C/c1ccccc1 ZINC000020171694 526922969 /nfs/dbraw/zinc/92/29/69/526922969.db2.gz UCTUKMAOYUINRI-VOWMAHHKSA-N 1 2 374.315 4.723 50 30 FJEALO CC(C)(C)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019771381 570902751 /nfs/dbraw/zinc/90/27/51/570902751.db2.gz WOBOQOBAWLSSHX-LFVJCYFKSA-N 1 2 369.940 4.789 50 30 FJEALO CC(/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)=C/c1ccccc1 ZINC000020190076 220319196 /nfs/dbraw/zinc/31/91/96/220319196.db2.gz OSJYYUIAIQGBKY-SSBHQHRVSA-N 1 2 353.897 4.547 50 30 FJEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(-c3ccccc3)cc2)C1=N ZINC000019720749 263375539 /nfs/dbraw/zinc/37/55/39/263375539.db2.gz MWWDGEGMMLXFSY-UHFFFAOYSA-N 1 2 367.452 4.658 50 30 FJEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(-c3ccccc3)cc2)C1=N ZINC000019720749 263375541 /nfs/dbraw/zinc/37/55/41/263375541.db2.gz MWWDGEGMMLXFSY-UHFFFAOYSA-N 1 2 367.452 4.658 50 30 FJEALO O=C(/C=C\c1ccc(Br)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097475336 570688449 /nfs/dbraw/zinc/68/84/49/570688449.db2.gz HVYJNQHFBAFKGH-KMKOMSMNSA-N 1 2 353.219 4.531 50 30 FJEALO CC(/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)=C\c1ccccc1 ZINC000012342803 570738310 /nfs/dbraw/zinc/73/83/10/570738310.db2.gz OSJYYUIAIQGBKY-WINQIOIRSA-N 1 2 353.897 4.547 50 30 FJEALO CC(C)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000012382962 570740822 /nfs/dbraw/zinc/74/08/22/570740822.db2.gz QYVBAMNHWODIHF-HZHRSRAPSA-N 1 2 355.913 4.615 50 30 FJEALO CCOc1ccc(/[NH+]=c2\c(CC)c(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102594444 570834170 /nfs/dbraw/zinc/83/41/70/570834170.db2.gz JQRBHJKJZIFIJA-YYDJUVGSSA-N 1 2 370.456 4.794 50 30 FJEALO C=CCOc1nc2ccc(C)cc2cc1C[NH2+][C@@H](C)c1csc(C)n1 ZINC000012571363 571118347 /nfs/dbraw/zinc/11/83/47/571118347.db2.gz TXNWYICNQVIOTO-AWEZNQCLSA-N 1 2 353.491 4.724 50 30 FJEALO C=CC[N@@H+](CC(=O)Nc1ccccc1SC(F)F)Cc1cccs1 ZINC000014248840 571121214 /nfs/dbraw/zinc/12/12/14/571121214.db2.gz LULPGJFSRUQYPD-UHFFFAOYSA-N 1 2 368.474 4.690 50 30 FJEALO C=CC[N@H+](CC(=O)Nc1ccccc1SC(F)F)Cc1cccs1 ZINC000014248840 571121215 /nfs/dbraw/zinc/12/12/15/571121215.db2.gz LULPGJFSRUQYPD-UHFFFAOYSA-N 1 2 368.474 4.690 50 30 FJEALO C[NH+](C)/C=C/c1nc2c(c(-c3ccccc3F)c1C#N)C(=O)c1ccccc1-2 ZINC000052530429 571189875 /nfs/dbraw/zinc/18/98/75/571189875.db2.gz MSYRDFBOCBABMR-VAWYXSNFSA-N 1 2 369.399 4.503 50 30 FJEALO O=C1/C(=N/c2cc(Cl)cc(Cl)c2)c2ccccc2N1C[NH+]1CCCC1 ZINC000016524184 571201353 /nfs/dbraw/zinc/20/13/53/571201353.db2.gz MRHSCHNYYVXGSC-RELWKKBWSA-N 1 2 374.271 4.514 50 30 FJEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020647144 571331649 /nfs/dbraw/zinc/33/16/49/571331649.db2.gz BXQGMDSZCAECGX-HMAPJEAMSA-N 1 2 371.436 4.737 50 30 FJEALO Cc1cc(N[C@@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)ccc1Br ZINC000004025482 571354149 /nfs/dbraw/zinc/35/41/49/571354149.db2.gz YLGVJDSVTYZFNQ-SFHVURJKSA-N 1 2 367.250 4.620 50 30 FJEALO O=C1/C(=N\c2cccc3ccccc32)c2ccccc2N1C[NH+]1CCCCC1 ZINC000226762110 209368544 /nfs/dbraw/zinc/36/85/44/209368544.db2.gz WYZUPKYHIZKOAA-BZZOAKBMSA-N 1 2 369.468 4.751 50 30 FJEALO Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccc(C#N)cc3)c2c1C ZINC000012773146 220028520 /nfs/dbraw/zinc/02/85/20/220028520.db2.gz XVIWHQBEDVKTLF-UHFFFAOYSA-N 1 2 364.474 4.568 50 30 FJEALO CCC[NH+]=CC(=CNc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)[N+](=O)[O-] ZINC000261492056 521659272 /nfs/dbraw/zinc/65/92/72/521659272.db2.gz JKXGNXBHIDCWHK-SIJPNPHYSA-N 1 2 361.486 4.998 50 30 FJEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2F)CC1 ZINC000013063211 521697128 /nfs/dbraw/zinc/69/71/28/521697128.db2.gz RIVCHJMTKAGDNW-BJMVGYQFSA-N 1 2 372.871 4.517 50 30 FJEALO COc1ccc(NC(=[NH+]c2ccc(C)c(C)c2)n2sc(C)cc2=N)cc1 ZINC000020394606 523464373 /nfs/dbraw/zinc/46/43/73/523464373.db2.gz MUOLXDGPLDKOJC-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO COc1cccc(NC(=[NH+]c2ccc(C)cc2C)n2sc(C)cc2=N)c1 ZINC000020356986 525777210 /nfs/dbraw/zinc/77/72/10/525777210.db2.gz WSUZPNNFNYRVCW-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2cc[nH+]cc2C)c(C)n1 ZINC000065396196 571073740 /nfs/dbraw/zinc/07/37/40/571073740.db2.gz DUWRKZLYJMSEFI-UHFFFAOYSA-N 1 2 369.472 4.660 50 30 FJEALO C=CCSc1ccccc1NC(=O)C[N@@H+](C)[C@@H](C)c1ccccc1OC ZINC000026333914 571149340 /nfs/dbraw/zinc/14/93/40/571149340.db2.gz BUMFWADCCKHVHH-INIZCTEOSA-N 1 2 370.518 4.605 50 30 FJEALO C=CCSc1ccccc1NC(=O)C[N@H+](C)[C@@H](C)c1ccccc1OC ZINC000026333914 571149342 /nfs/dbraw/zinc/14/93/42/571149342.db2.gz BUMFWADCCKHVHH-INIZCTEOSA-N 1 2 370.518 4.605 50 30 FJEALO CC(C)(C)c1cc(/C=N/n2c(N)[nH+]c3ccccc32)cc(C(C)(C)C)c1O ZINC000002378669 571320589 /nfs/dbraw/zinc/32/05/89/571320589.db2.gz SJDCIGUUPVMHEC-ZMOGYAJESA-N 1 2 364.493 4.801 50 30 FJEALO CC(C)c1noc([C@@H]2CCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000077486859 571321037 /nfs/dbraw/zinc/32/10/37/571321037.db2.gz BOXRRNOPEDUQJI-SFHVURJKSA-N 1 2 362.433 4.662 50 30 FJEALO CC(C)c1noc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000077486859 571321038 /nfs/dbraw/zinc/32/10/38/571321038.db2.gz BOXRRNOPEDUQJI-SFHVURJKSA-N 1 2 362.433 4.662 50 30 FJEALO C[N@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1cccs1 ZINC000082089508 571322647 /nfs/dbraw/zinc/32/26/47/571322647.db2.gz BLAAFMRXNCNZBT-UHFFFAOYSA-N 1 2 372.490 4.900 50 30 FJEALO C[N@@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1cccs1 ZINC000082089508 571322648 /nfs/dbraw/zinc/32/26/48/571322648.db2.gz BLAAFMRXNCNZBT-UHFFFAOYSA-N 1 2 372.490 4.900 50 30 FJEALO Cc1cc(N[C@H](C#N)c2ccc(-n3cc[nH+]c3)cc2)ccc1Br ZINC000004025483 571354168 /nfs/dbraw/zinc/35/41/68/571354168.db2.gz YLGVJDSVTYZFNQ-GOSISDBHSA-N 1 2 367.250 4.620 50 30 FJEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1Cl ZINC000013896537 220098334 /nfs/dbraw/zinc/09/83/34/220098334.db2.gz WMHSLFZHIVQGTB-ATJXCDBQSA-N 1 2 367.880 4.559 50 30 FJEALO O=C(/C=C/c1ccccc1Br)c1ccc(-n2cc[nH+]c2)cc1 ZINC000008715798 207244011 /nfs/dbraw/zinc/24/40/11/207244011.db2.gz TTXSAWZPWRKYIT-JXMROGBWSA-N 1 2 353.219 4.531 50 30 FJEALO C/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000019901354 220303364 /nfs/dbraw/zinc/30/33/64/220303364.db2.gz YPTJQBPKWFJWET-JCMHNJIXSA-N 1 2 362.304 4.535 50 30 FJEALO CCOc1ccc(NC(=[NH+]c2ccc(F)cc2)n2sc(C)cc2=N)cc1 ZINC000020176228 521031349 /nfs/dbraw/zinc/03/13/49/521031349.db2.gz MKJIZZLDXQYUSL-UHFFFAOYSA-N 1 2 370.453 4.523 50 30 FJEALO Clc1ccccc1C[NH+]1CCN(N=Cc2cccc3ccccc23)CC1 ZINC000252320641 526986757 /nfs/dbraw/zinc/98/67/57/526986757.db2.gz IAJVUCMQBKWXSC-UHFFFAOYSA-N 1 2 363.892 4.645 50 30 FJEALO COc1ccc2cc(C[N@@H+]3CCC[C@@H](C#N)C3)c(-c3cccs3)nc2c1 ZINC000072410690 571191982 /nfs/dbraw/zinc/19/19/82/571191982.db2.gz FAFWNHRPLRKRGL-HNNXBMFYSA-N 1 2 363.486 4.707 50 30 FJEALO COc1ccc2cc(C[N@H+]3CCC[C@@H](C#N)C3)c(-c3cccs3)nc2c1 ZINC000072410690 571191983 /nfs/dbraw/zinc/19/19/83/571191983.db2.gz FAFWNHRPLRKRGL-HNNXBMFYSA-N 1 2 363.486 4.707 50 30 FJEALO Cc1cc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc(C)c1O ZINC000007587265 571277787 /nfs/dbraw/zinc/27/77/87/571277787.db2.gz BBMLFHSJOKMBLE-RUDMXATFSA-N 1 2 366.486 4.810 50 30 FJEALO COc1cc2c(cc1OC)[C@@H](C)[N@H+](CC(=O)Nc1cc(C)cc(C)c1)CC2 ZINC000082100498 571322744 /nfs/dbraw/zinc/32/27/44/571322744.db2.gz FMSSXEYVLVLGCB-MRXNPFEDSA-N 1 2 368.477 4.528 50 30 FJEALO COc1cc2c(cc1OC)[C@@H](C)[N@@H+](CC(=O)Nc1cc(C)cc(C)c1)CC2 ZINC000082100498 571322745 /nfs/dbraw/zinc/32/27/45/571322745.db2.gz FMSSXEYVLVLGCB-MRXNPFEDSA-N 1 2 368.477 4.528 50 30 FJEALO COc1cc2c(cc1OC)C(Nc1ccc(F)c(F)c1)=[NH+]C1(CCCC1)C2 ZINC000018042717 220221967 /nfs/dbraw/zinc/22/19/67/220221967.db2.gz KAEJIHQKGKMURT-UHFFFAOYSA-N 1 2 372.415 4.519 50 30 FJEALO C(#CC(c1ccccc1)(c1ccccc1)C1CCCCC1)C[NH+]1CCOCC1 ZINC000020057825 220310929 /nfs/dbraw/zinc/31/09/29/220310929.db2.gz KGOILPRXYFGSPO-UHFFFAOYSA-N 1 2 373.540 4.889 50 30 FJEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Cl)O2 ZINC000020624782 220337166 /nfs/dbraw/zinc/33/71/66/220337166.db2.gz UBJRGLWTYDCXJU-WQRHYEAKSA-N 1 2 357.837 4.504 50 30 FJEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccc4ccccc34)CC2)cc1 ZINC000019773269 263376540 /nfs/dbraw/zinc/37/65/40/263376540.db2.gz OVDUAYZMRZEZGV-LFVJCYFKSA-N 1 2 363.892 4.645 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1C)O2 ZINC000020649872 521648027 /nfs/dbraw/zinc/64/80/27/521648027.db2.gz FUKITAMHFDKVBP-STZFKDTASA-N 1 2 365.473 4.939 50 30 FJEALO CC[NH+]1CCN(c2ccc(C(=O)/C=C\c3ccccc3Cl)cc2F)CC1 ZINC000096765512 521697278 /nfs/dbraw/zinc/69/72/78/521697278.db2.gz GVTRPSXRMBNVHF-NTMALXAHSA-N 1 2 372.871 4.517 50 30 FJEALO COc1cccc(NC(=[NH+]c2ccc(Cl)cc2)n2sc(C)cc2=N)c1 ZINC000020344077 526136113 /nfs/dbraw/zinc/13/61/13/526136113.db2.gz DSZCNOZMCUGWNI-UHFFFAOYSA-N 1 2 372.881 4.647 50 30 FJEALO C=CCOc1c(Cl)cc(C[N@H+](CC)Cc2nnc(CC)o2)cc1Cl ZINC000055255586 571058714 /nfs/dbraw/zinc/05/87/14/571058714.db2.gz OIWSUZGDTMPYCK-UHFFFAOYSA-N 1 2 370.280 4.526 50 30 FJEALO C=CCOc1c(Cl)cc(C[N@@H+](CC)Cc2nnc(CC)o2)cc1Cl ZINC000055255586 571058715 /nfs/dbraw/zinc/05/87/15/571058715.db2.gz OIWSUZGDTMPYCK-UHFFFAOYSA-N 1 2 370.280 4.526 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@H]2C)C1=O ZINC000009485296 571111096 /nfs/dbraw/zinc/11/10/96/571111096.db2.gz GGXICYRPSWUPLF-JVVDOCDTSA-N 1 2 369.486 4.753 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000009485296 571111099 /nfs/dbraw/zinc/11/10/99/571111099.db2.gz GGXICYRPSWUPLF-JVVDOCDTSA-N 1 2 369.486 4.753 50 30 FJEALO C=CCn1c2ccccc2n(C[C@H](O)c2ccc(-c3ccccc3)cc2)c1=[NH2+] ZINC000020082437 571141040 /nfs/dbraw/zinc/14/10/40/571141040.db2.gz CYLGNYPAHRKAGZ-QHCPKHFHSA-N 1 2 369.468 4.509 50 30 FJEALO S=C1N=NCN1[NH+]=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000252452529 571278788 /nfs/dbraw/zinc/27/87/88/571278788.db2.gz NIJUQCVJPPMUDK-UHFFFAOYSA-N 1 2 371.469 4.919 50 30 FJEALO Brc1cccc(-c2csc(/[NH+]=C/N3CCCCC3)n2)c1 ZINC000019799345 571311342 /nfs/dbraw/zinc/31/13/42/571311342.db2.gz KVQIIJSCMXFSLS-GZTJUZNOSA-N 1 2 350.285 4.718 50 30 FJEALO C[N@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccsc1 ZINC000082049729 571322631 /nfs/dbraw/zinc/32/26/31/571322631.db2.gz YTYYLLOHLCJKQI-UHFFFAOYSA-N 1 2 372.490 4.900 50 30 FJEALO C[N@@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccsc1 ZINC000082049729 571322632 /nfs/dbraw/zinc/32/26/32/571322632.db2.gz YTYYLLOHLCJKQI-UHFFFAOYSA-N 1 2 372.490 4.900 50 30 FJEALO COc1cc2c(cc1OC)[C@H](C)[N@H+](CC(=O)Nc1cc(C)cc(C)c1)CC2 ZINC000082100497 571322713 /nfs/dbraw/zinc/32/27/13/571322713.db2.gz FMSSXEYVLVLGCB-INIZCTEOSA-N 1 2 368.477 4.528 50 30 FJEALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CC(=O)Nc1cc(C)cc(C)c1)CC2 ZINC000082100497 571322714 /nfs/dbraw/zinc/32/27/14/571322714.db2.gz FMSSXEYVLVLGCB-INIZCTEOSA-N 1 2 368.477 4.528 50 30 FJEALO CCCN(C)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(C)cc2Cl)cc1 ZINC000003051080 571344338 /nfs/dbraw/zinc/34/43/38/571344338.db2.gz UJECAHNSVJICSB-FYJGNVAPSA-N 1 2 374.941 4.815 50 30 FJEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccccc1Cl ZINC000019913181 220304898 /nfs/dbraw/zinc/30/48/98/220304898.db2.gz RMJQXQLOGSIJET-PXLXIMEGSA-N 1 2 362.304 4.535 50 30 FJEALO CCc1cc2c(cc1-c1csc(NC(N)=[NH2+])n1)C(C)(C)CCC2(C)C ZINC000020224009 220318461 /nfs/dbraw/zinc/31/84/61/220318461.db2.gz KJOMHCRTWLLBJK-UHFFFAOYSA-N 1 2 356.539 4.626 50 30 FJEALO N#Cc1ccccc1C[N@@H+]1CCc2onc(-c3cccc4ccccc43)c2C1 ZINC000067805741 221288330 /nfs/dbraw/zinc/28/83/30/221288330.db2.gz DXAIAFLNMXWUOT-UHFFFAOYSA-N 1 2 365.436 4.925 50 30 FJEALO N#Cc1ccccc1C[N@H+]1CCc2onc(-c3cccc4ccccc43)c2C1 ZINC000067805741 221288333 /nfs/dbraw/zinc/28/83/33/221288333.db2.gz DXAIAFLNMXWUOT-UHFFFAOYSA-N 1 2 365.436 4.925 50 30 FJEALO CC(C)Cc1ccc([C@@H](C)C(=O)ONC(=[NH2+])c2cccc(Cl)c2)cc1 ZINC000004390613 519446164 /nfs/dbraw/zinc/44/61/64/519446164.db2.gz VXTJDYZGLRNXKO-CQSZACIVSA-N 1 2 358.869 4.506 50 30 FJEALO CC(C)Cc1ccc([C@H](C)C(=O)ONC(=[NH2+])c2cccc(Cl)c2)cc1 ZINC000004390614 519447780 /nfs/dbraw/zinc/44/77/80/519447780.db2.gz VXTJDYZGLRNXKO-AWEZNQCLSA-N 1 2 358.869 4.506 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1F)O2 ZINC000020647661 521648188 /nfs/dbraw/zinc/64/81/88/521648188.db2.gz NEKRBLZXRWKGBJ-MOSHPQCFSA-N 1 2 369.436 4.770 50 30 FJEALO COc1ccccc1/C=N/CCCCCC/[NH+]=C/c1ccccc1OC ZINC000018118520 524323551 /nfs/dbraw/zinc/32/35/51/524323551.db2.gz YLFYIZXDURIZQE-GJHDBBOXSA-N 1 2 352.478 4.802 50 30 FJEALO CC(C)(C)c1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019833920 570904297 /nfs/dbraw/zinc/90/42/97/570904297.db2.gz QCPBMFGTQZDSKZ-LFVJCYFKSA-N 1 2 369.940 4.789 50 30 FJEALO C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCn1cc[nH+]c1 ZINC000065462827 571074196 /nfs/dbraw/zinc/07/41/96/571074196.db2.gz XRVHGQQIUSZWLL-UHFFFAOYSA-N 1 2 370.456 4.679 50 30 FJEALO C=CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)[nH+]c21 ZINC000001185418 571123693 /nfs/dbraw/zinc/12/36/93/571123693.db2.gz JTGXFWGGGHKHBJ-UHFFFAOYSA-N 1 2 352.235 4.905 50 30 FJEALO Cn1c2ccc(CNC(=O)C3(Cc4ccccc4)CC3)cc2[nH+]c1C1CC1 ZINC000328590064 571323484 /nfs/dbraw/zinc/32/34/84/571323484.db2.gz ZDFSVVMDNISCFQ-UHFFFAOYSA-N 1 2 359.473 4.930 50 30 FJEALO C=CC[N@@H+](Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCCC1 ZINC000062581095 518800011 /nfs/dbraw/zinc/80/00/11/518800011.db2.gz XJFHEHBXENLHDL-UHFFFAOYSA-N 1 2 362.930 4.660 50 30 FJEALO C=CC[N@H+](Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCCC1 ZINC000062581095 518800021 /nfs/dbraw/zinc/80/00/21/518800021.db2.gz XJFHEHBXENLHDL-UHFFFAOYSA-N 1 2 362.930 4.660 50 30 FJEALO C[N@H+](CC(=O)Nc1nc(-c2cc3ccccc3o2)cs1)Cc1ccco1 ZINC000024113273 522403359 /nfs/dbraw/zinc/40/33/59/522403359.db2.gz DNRDHAGBROPZAF-UHFFFAOYSA-N 1 2 367.430 4.869 50 30 FJEALO C[N@@H+](CC(=O)Nc1nc(-c2cc3ccccc3o2)cs1)Cc1ccco1 ZINC000024113273 522403371 /nfs/dbraw/zinc/40/33/71/522403371.db2.gz DNRDHAGBROPZAF-UHFFFAOYSA-N 1 2 367.430 4.869 50 30 FJEALO Cc1ccc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c(C)c1 ZINC000096767539 525962382 /nfs/dbraw/zinc/96/23/82/525962382.db2.gz QIVLPVUZPTYWEB-FLIBITNWSA-N 1 2 350.487 4.914 50 30 FJEALO CCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2cccc(Cl)c2)cc1 ZINC000033096950 571155437 /nfs/dbraw/zinc/15/54/37/571155437.db2.gz JYSMBBLDKJMJKJ-STZFKDTASA-N 1 2 374.941 4.897 50 30 FJEALO CC(C)c1noc([C@H]2CCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000077486861 571321092 /nfs/dbraw/zinc/32/10/92/571321092.db2.gz BOXRRNOPEDUQJI-GOSISDBHSA-N 1 2 362.433 4.662 50 30 FJEALO CC(C)c1noc([C@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000077486861 571321093 /nfs/dbraw/zinc/32/10/93/571321093.db2.gz BOXRRNOPEDUQJI-GOSISDBHSA-N 1 2 362.433 4.662 50 30 FJEALO Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3cccc(C#N)c3)c2c1C ZINC000008132924 207221263 /nfs/dbraw/zinc/22/12/63/207221263.db2.gz KISLJVPJKUZHQA-UHFFFAOYSA-N 1 2 364.474 4.568 50 30 FJEALO Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccccc3C#N)c2c1C ZINC000008192069 207223197 /nfs/dbraw/zinc/22/31/97/207223197.db2.gz FVXMSLCDWBHLKP-UHFFFAOYSA-N 1 2 364.474 4.568 50 30 FJEALO C=CCn1c(C)nn(C[N@@H+](C)C(c2ccccc2)c2ccccc2)c1=S ZINC000022419642 263386315 /nfs/dbraw/zinc/38/63/15/263386315.db2.gz IPHURCVZERVRJZ-UHFFFAOYSA-N 1 2 364.518 4.587 50 30 FJEALO C=CCn1c(C)nn(C[N@H+](C)C(c2ccccc2)c2ccccc2)c1=S ZINC000022419642 263386318 /nfs/dbraw/zinc/38/63/18/263386318.db2.gz IPHURCVZERVRJZ-UHFFFAOYSA-N 1 2 364.518 4.587 50 30 FJEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(C)c1)O2 ZINC000020650726 521647950 /nfs/dbraw/zinc/64/79/50/521647950.db2.gz SFQYRWRFSHVIPR-STZFKDTASA-N 1 2 365.473 4.939 50 30 FJEALO COc1ccc(NC(=[NH+]c2ccc(Cl)cc2)n2sc(C)cc2=N)cc1 ZINC000020343992 524377675 /nfs/dbraw/zinc/37/76/75/524377675.db2.gz RJNHXCCNWOQDJB-UHFFFAOYSA-N 1 2 372.881 4.647 50 30 FJEALO O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2cccc3ccccc32)s1 ZINC000049713816 570965385 /nfs/dbraw/zinc/96/53/85/570965385.db2.gz NPOGIEBFOCKVSU-UHFFFAOYSA-N 1 2 365.502 4.961 50 30 FJEALO Fc1ccc(-c2n[nH]cc2C=NNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000029763578 571043161 /nfs/dbraw/zinc/04/31/61/571043161.db2.gz GANYATBLHHGNKC-RMORIDSASA-N 1 2 365.799 4.863 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@@H]2C)C1=O ZINC000009485293 571110976 /nfs/dbraw/zinc/11/09/76/571110976.db2.gz GGXICYRPSWUPLF-DZBQEORWSA-N 1 2 369.486 4.753 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@@H]2C)C1=O ZINC000009485293 571110979 /nfs/dbraw/zinc/11/09/79/571110979.db2.gz GGXICYRPSWUPLF-DZBQEORWSA-N 1 2 369.486 4.753 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@@H+](Cc1ccccc1C#N)CCO2 ZINC000067774014 571321881 /nfs/dbraw/zinc/32/18/81/571321881.db2.gz TUBANRGIYAVYEC-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO Cc1ccccc1-c1cc(O)c2c(c1)C[N@H+](Cc1ccccc1C#N)CCO2 ZINC000067774014 571321882 /nfs/dbraw/zinc/32/18/82/571321882.db2.gz TUBANRGIYAVYEC-UHFFFAOYSA-N 1 2 370.452 4.634 50 30 FJEALO COc1ccccc1[C@@]1(CC/[NH+]=C/c2ccccc2O)CCOC(C)(C)C1 ZINC000002477476 571337187 /nfs/dbraw/zinc/33/71/87/571337187.db2.gz BDHBVVUKGKQZDS-JECJHWOISA-N 1 2 367.489 4.737 50 30 FJEALO COc1ccccc1N=C1NC(=[NH+]c2ccccc2OC)c2ccccc21 ZINC000012653392 220017146 /nfs/dbraw/zinc/01/71/46/220017146.db2.gz DIUZMLIFBMXIOD-UHFFFAOYSA-N 1 2 357.413 4.654 50 30 FJEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@@H+](C)Cc3ccccc3)C2=O)cc1 ZINC000013778958 220094768 /nfs/dbraw/zinc/09/47/68/220094768.db2.gz KGNYKBXUDHXVCO-BZZOAKBMSA-N 1 2 369.468 4.552 50 30 FJEALO Cc1ccc(/N=C2/c3ccccc3N(C[N@H+](C)Cc3ccccc3)C2=O)cc1 ZINC000013778958 220094773 /nfs/dbraw/zinc/09/47/73/220094773.db2.gz KGNYKBXUDHXVCO-BZZOAKBMSA-N 1 2 369.468 4.552 50 30 FJEALO c1ccc2c(c1)NC(=[NH+]Cc1ccc3c(c1)OCO3)C1(CCCCCC1)N2 ZINC000046153009 208360459 /nfs/dbraw/zinc/36/04/59/208360459.db2.gz LAOCOFYMDMRXSE-UHFFFAOYSA-N 1 2 363.461 4.944 50 30 FJEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\C=C\c1ccccc1 ZINC000020503849 220330605 /nfs/dbraw/zinc/33/06/05/220330605.db2.gz MKMJEDFITPROFM-MPWPSHSKSA-N 1 2 361.441 4.551 50 30 FJEALO CC1CC[NH+](CC(=O)Nc2nc(-c3c[nH]c4ccccc43)cs2)CC1 ZINC000049655135 221025483 /nfs/dbraw/zinc/02/54/83/221025483.db2.gz PLMZMOQIIYZRSU-UHFFFAOYSA-N 1 2 354.479 4.611 50 30 FJEALO C=CCn1c2ccccc2nc1SCc1[nH+]ccn1Cc1ccccc1 ZINC000040067275 519269178 /nfs/dbraw/zinc/26/91/78/519269178.db2.gz VWXDGXOFRPBVBJ-UHFFFAOYSA-N 1 2 360.486 4.759 50 30 FJEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1sccc1C)O2 ZINC000020650574 520417609 /nfs/dbraw/zinc/41/76/09/520417609.db2.gz DOVDJUQTRQGIHK-BOPFTXTBSA-N 1 2 357.475 4.610 50 30 FJEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1sccc1C)O2 ZINC000020650574 520417613 /nfs/dbraw/zinc/41/76/13/520417613.db2.gz DOVDJUQTRQGIHK-BOPFTXTBSA-N 1 2 357.475 4.610 50 30 FJEALO CCc1ccc([NH+]=C(Nc2ccc(OC)cc2)n2sc(C)cc2=N)cc1 ZINC000020192359 523875021 /nfs/dbraw/zinc/87/50/21/523875021.db2.gz JRUKWJNVQMMXAK-UHFFFAOYSA-N 1 2 366.490 4.556 50 30 FJEALO CCc1ccc([NH+]=C(Nc2cccc(OC)c2)n2sc(C)cc2=N)cc1 ZINC000020192362 523961591 /nfs/dbraw/zinc/96/15/91/523961591.db2.gz BXQHMRWFJPDVHE-UHFFFAOYSA-N 1 2 366.490 4.556 50 30 FJEALO Cc1cc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)cc(C)c1O ZINC000096767544 526092727 /nfs/dbraw/zinc/09/27/27/526092727.db2.gz BBMLFHSJOKMBLE-WTKPLQERSA-N 1 2 366.486 4.619 50 30 FJEALO N#Cc1ccc(C[N@@H+](Cc2cnoc2C2CC2)Cc2cccc(F)c2)cc1 ZINC000089775084 526609031 /nfs/dbraw/zinc/60/90/31/526609031.db2.gz UZWCSVIXHVMRSJ-UHFFFAOYSA-N 1 2 361.420 4.765 50 30 FJEALO N#Cc1ccc(C[N@H+](Cc2cnoc2C2CC2)Cc2cccc(F)c2)cc1 ZINC000089775084 526609037 /nfs/dbraw/zinc/60/90/37/526609037.db2.gz UZWCSVIXHVMRSJ-UHFFFAOYSA-N 1 2 361.420 4.765 50 30 FJEALO CC1CC[NH+](CC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1 ZINC000049640495 570964843 /nfs/dbraw/zinc/96/48/43/570964843.db2.gz BHRRKVRNGKWURN-UHFFFAOYSA-N 1 2 363.914 4.707 50 30 FJEALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000013654511 571110086 /nfs/dbraw/zinc/11/00/86/571110086.db2.gz NCMRWOGLPHBUSW-NEHIUCFPSA-N 1 2 369.486 4.548 50 30 FJEALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)C1 ZINC000013654511 571110089 /nfs/dbraw/zinc/11/00/89/571110089.db2.gz NCMRWOGLPHBUSW-NEHIUCFPSA-N 1 2 369.486 4.548 50 30 FJEALO Cc1cc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N)[nH+]2)c(C)s1 ZINC000001496948 571121538 /nfs/dbraw/zinc/12/15/38/571121538.db2.gz AFLBNERDXYTHNU-IFRROFPPSA-N 1 2 365.289 5.000 50 30 FJEALO Cc1cc(Oc2ccc(-n3cc[nH+]c3)cc2)n2c3ccccc3nc2c1C#N ZINC000023145273 571218295 /nfs/dbraw/zinc/21/82/95/571218295.db2.gz FMOTWASPMBHPPB-UHFFFAOYSA-N 1 2 365.396 4.646 50 30 FJEALO ClC(/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)=C\c1ccccc1 ZINC000019849084 571327455 /nfs/dbraw/zinc/32/74/55/571327455.db2.gz BDPSNXCQQWFUHW-PDIADDBYSA-N 1 2 374.315 4.723 50 30 FJEALO COc1cccc(NC(=[NH+]c2cc(C)cc(C)c2)n2sc(C)cc2=N)c1 ZINC000020345281 525778174 /nfs/dbraw/zinc/77/81/74/525778174.db2.gz HAFPAJJICVYKAY-UHFFFAOYSA-N 1 2 366.490 4.611 50 30 FJEALO CN(C)c1ccc(C=[NH+]Nc2ncnc3scc(-c4ccccc4)c32)cc1 ZINC000005516156 570666422 /nfs/dbraw/zinc/66/64/22/570666422.db2.gz OCOKHZXIOXTSPS-WYMPLXKRSA-N 1 2 373.485 4.870 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCC[C@H](C)C2)C1=O ZINC000009476678 571110411 /nfs/dbraw/zinc/11/04/11/571110411.db2.gz QKWUDUSLAZBPFH-VQIMKDEXSA-N 1 2 369.486 4.610 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCC[C@H](C)C2)C1=O ZINC000009476678 571110416 /nfs/dbraw/zinc/11/04/16/571110416.db2.gz QKWUDUSLAZBPFH-VQIMKDEXSA-N 1 2 369.486 4.610 50 30 FJEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2C[NH+]2CCC(C)CC2)C1=O ZINC000009483783 571110940 /nfs/dbraw/zinc/11/09/40/571110940.db2.gz REQJCYJJYJXTBY-WQRHYEAKSA-N 1 2 369.486 4.610 50 30 FJEALO Cc1nc(/C=C/[NH+](C)C)c(C#N)c(-c2c(Cl)cccc2Cl)c1C#N ZINC000049772146 571149982 /nfs/dbraw/zinc/14/99/82/571149982.db2.gz FLYBHJMZZLVULZ-BQYQJAHWSA-N 1 2 357.244 4.639 50 30 FJEALO CC(=NN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000252640028 571291626 /nfs/dbraw/zinc/29/16/26/571291626.db2.gz YPTJQBPKWFJWET-UHFFFAOYSA-N 1 2 362.304 4.535 50 30 FJEALO