smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C[N@@H+]2CCCCCNC(=O)C[C@H]2c2ccccc2)cc1 ZINC000257181376 1038415711 /nfs/dbraw/zinc/41/57/11/1038415711.db2.gz NCEOILPEIQYPGM-NRFANRHFSA-N 1 0 347.462 3.792 50 30 EHEARO C=C(C)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000053140621 214165821 /nfs/dbraw/zinc/16/58/21/214165821.db2.gz VPYPWBQRESSNMB-UHFFFAOYSA-N 1 0 333.785 3.842 50 30 EHEARO CCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCCC1 ZINC000024203731 202114024 /nfs/dbraw/zinc/11/40/24/202114024.db2.gz HGRNLFGHYUIIBE-SFHVURJKSA-N 1 0 330.432 3.779 50 30 EHEARO CC(C)(C)c1nc(C#N)c(NC[C@H](c2ccco2)[NH+]2CCCC2)o1 ZINC000027664176 202159487 /nfs/dbraw/zinc/15/94/87/202159487.db2.gz NKNIAVZXXAVINK-CQSZACIVSA-N 1 0 328.416 3.686 50 30 EHEARO O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(F)cc1 ZINC000005714022 201661005 /nfs/dbraw/zinc/66/10/05/201661005.db2.gz LLRKFHDRWNEAAL-UHFFFAOYSA-N 1 0 327.766 3.712 50 30 EHEARO C[NH+](C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ccccc2C#N)cc1 ZINC000077338686 203381623 /nfs/dbraw/zinc/38/16/23/203381623.db2.gz NOCSKHFDYMPKFL-NRFANRHFSA-N 1 0 347.462 3.987 50 30 EHEARO C#CC[C@@H]([NH2+]C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1 ZINC000095441243 218385177 /nfs/dbraw/zinc/38/51/77/218385177.db2.gz KBWRSZCVZMSKMU-PKOBYXMFSA-N 1 0 342.483 3.988 50 30 EHEARO CC(C)C[C@H](NC(=O)C[n+]1ccc2c(c1)CCCC2)c1ccccc1 ZINC000029459738 519385474 /nfs/dbraw/zinc/38/54/74/519385474.db2.gz ZWFBOARNJVOGBE-NRFANRHFSA-O 1 0 337.487 3.757 50 30 EHEARO C[C@@H]1CCC[N@H+](Cc2cccc(C(=O)Nc3nnc4ccccn43)c2)C1 ZINC000065431495 563960771 /nfs/dbraw/zinc/96/07/71/563960771.db2.gz HUKDJDYHTQZUPE-OAHLLOKOSA-N 1 0 349.438 3.598 50 30 EHEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1F ZINC000000268462 563989985 /nfs/dbraw/zinc/98/99/85/563989985.db2.gz GPAKLWPXFYRTRN-CCOVPTLTSA-N 1 0 326.462 3.603 50 30 EHEARO Cc1ccc(-c2c[n+](CC(=O)Nc3ccccc3C)c3n2CCC3)cc1 ZINC000017209297 564011397 /nfs/dbraw/zinc/01/13/97/564011397.db2.gz WYRGBWOZQYTMOR-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccc(Br)cc1 ZINC000002760679 564033550 /nfs/dbraw/zinc/03/35/50/564033550.db2.gz KCXRQPMTZUFUEF-UHFFFAOYSA-N 1 0 325.250 3.676 50 30 EHEARO Cc1cc([C@H](C)[NH2+]CC(=O)Nc2oc(C)c(C)c2C#N)c(C)s1 ZINC000182979729 564056440 /nfs/dbraw/zinc/05/64/40/564056440.db2.gz JFMADDQEMPLAEM-NSHDSACASA-N 1 0 331.441 3.736 50 30 EHEARO CCCC[NH+](CCC#C[C@H]1C[C@@H](COCCC)OC1=O)CCCC ZINC000075279571 564081440 /nfs/dbraw/zinc/08/14/40/564081440.db2.gz NJVNPJGDEHBPNO-OALUTQOASA-N 1 0 337.504 3.640 50 30 EHEARO O=C1c2ccccc2OC/C1=C/c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000208706979 564120550 /nfs/dbraw/zinc/12/05/50/564120550.db2.gz XCDYHRHTVFMUBH-SDXDJHTJSA-N 1 0 349.430 3.820 50 30 EHEARO COC(=O)c1cc2cc(C[NH2+][C@@H](C)c3ccc(C#N)cc3)ccc2o1 ZINC000253392676 564130464 /nfs/dbraw/zinc/13/04/64/564130464.db2.gz SJEOCHQXVSMBLI-ZDUSSCGKSA-N 1 0 334.375 3.942 50 30 EHEARO N#Cc1ccccc1CN1C[C@H]2CC[C@H](C[N@H+]2Cc2ccccc2)C1 ZINC000095368034 564139324 /nfs/dbraw/zinc/13/93/24/564139324.db2.gz KGUBAZBYVNPQKR-SIKLNZKXSA-N 1 0 331.463 3.655 50 30 EHEARO N#Cc1ccccc1C[N@@H+]1CCC[C@H](c2nccn2CC2CCC2)C1 ZINC000095385204 564139339 /nfs/dbraw/zinc/13/93/39/564139339.db2.gz LQGIAQIHJDVJQA-FQEVSTJZSA-N 1 0 334.467 3.934 50 30 EHEARO C#CC[C@@H](CC)[NH2+]C1CCN(Cc2ccccc2Br)CC1 ZINC000095983910 564143790 /nfs/dbraw/zinc/14/37/90/564143790.db2.gz KGXBJSQITZIDGQ-MRXNPFEDSA-N 1 0 349.316 3.805 50 30 EHEARO O=C(C[n+]1c2ccc(F)c(F)c2n2c1CCCCC2)c1ccccc1 ZINC000003208001 564155950 /nfs/dbraw/zinc/15/59/50/564155950.db2.gz MVQGYFLPJROKQN-UHFFFAOYSA-N 1 0 341.381 3.816 50 30 EHEARO C[C@H](NC(=O)c1ccc(C#N)cc1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000003265067 564156750 /nfs/dbraw/zinc/15/67/50/564156750.db2.gz WIXQFDTXWYPDSE-KSSFIOAISA-N 1 0 339.464 3.575 50 30 EHEARO C=CCc1cc(C[NH+]2CCC(C)(C#N)CC2)cc(OC)c1OCC ZINC000820505581 1130878675 /nfs/dbraw/zinc/87/86/75/1130878675.db2.gz CJFCHLFVYMIEIX-UHFFFAOYSA-N 1 0 328.456 3.948 50 30 EHEARO CC[C@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccc(C#CCO)s1 ZINC000055392810 214316972 /nfs/dbraw/zinc/31/69/72/214316972.db2.gz CXIXVSXRFFLBNI-SFHVURJKSA-N 1 0 337.488 3.744 50 30 EHEARO C=CC[N@H+](Cc1ccc(F)cc1)Cc1ccc(OCC)c(CO)c1 ZINC000055413243 214321035 /nfs/dbraw/zinc/32/10/35/214321035.db2.gz KCEAIFOOWUNQCJ-UHFFFAOYSA-N 1 0 329.415 3.905 50 30 EHEARO CCCC[NH+](CC#CC[C@@H]1C[C@H](COCCC)OC1=O)CCCC ZINC000004132533 210127830 /nfs/dbraw/zinc/12/78/30/210127830.db2.gz OYSUYIZQIXLHMA-RTBURBONSA-N 1 0 337.504 3.640 50 30 EHEARO N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@H]1c1ccc(F)cc1 ZINC000025444133 202131441 /nfs/dbraw/zinc/13/14/41/202131441.db2.gz BMNQECUBNMKLFB-INIZCTEOSA-N 1 0 343.427 3.925 50 30 EHEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)C(C)C ZINC000023030488 212343319 /nfs/dbraw/zinc/34/33/19/212343319.db2.gz SXQXNTKJPHMGAD-SFHVURJKSA-N 1 0 328.416 3.577 50 30 EHEARO C[NH+](C)Cc1c2ccccc2oc1C(=O)Nc1ccc(OCC#N)cc1 ZINC000069669708 203035657 /nfs/dbraw/zinc/03/56/57/203035657.db2.gz XRCBECRKQMUKBN-UHFFFAOYSA-N 1 0 349.390 3.649 50 30 EHEARO C[C@H](c1ccc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cc1)[NH+](C)C ZINC000071752426 203107525 /nfs/dbraw/zinc/10/75/25/203107525.db2.gz GYSBCBIOJAYKAU-CYBMUJFWSA-N 1 0 331.423 3.820 50 30 EHEARO Cc1c(C[N@@H+]2CCCC[C@H]2CCc2ccc(O)cc2)cc(C#N)n1C ZINC000072157515 203175820 /nfs/dbraw/zinc/17/58/20/203175820.db2.gz DNFMYGYBQHLXNS-IBGZPJMESA-N 1 0 337.467 3.898 50 30 EHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(C)=O)CC2)CC1 ZINC000012387604 211365686 /nfs/dbraw/zinc/36/56/86/211365686.db2.gz KXLFAHJKZCSEOP-GOSISDBHSA-N 1 0 342.487 3.781 50 30 EHEARO C[C@H]([NH2+]CCCCCCNC(=O)OC(C)(C)C)[C@H]1CCCOC1 ZINC000328597628 258042425 /nfs/dbraw/zinc/04/24/25/258042425.db2.gz IGEAUSOEILUCGW-HOTGVXAUSA-N 1 0 328.497 3.681 50 30 EHEARO CC(C)(C)c1ccc(NC(=O)[C@H]2CCC[N@@H+]2C2CCOCC2)c(O)c1 ZINC000330032762 258002625 /nfs/dbraw/zinc/00/26/25/258002625.db2.gz RNIDDFXOLPXDRB-QGZVFWFLSA-N 1 0 346.471 3.921 50 30 EHEARO C=CCn1cc(C[NH2+][C@@H](CCn2ccnc2C)c2ccccc2)c(C)n1 ZINC000055368670 519282584 /nfs/dbraw/zinc/28/25/84/519282584.db2.gz VMDNRXAXDOFPCT-NRFANRHFSA-N 1 0 349.482 3.804 50 30 EHEARO CCOc1ccc(C(=O)C[n+]2cccc(Cc3ccccc3)c2)cc1 ZINC000004740711 520889344 /nfs/dbraw/zinc/88/93/44/520889344.db2.gz FDPXPEWAYHHPKH-UHFFFAOYSA-N 1 0 332.423 3.847 50 30 EHEARO Cn1c(C[NH2+]Cc2cn(CCC#N)c3ccccc23)nc2ccccc21 ZINC000012579917 527061717 /nfs/dbraw/zinc/06/17/17/527061717.db2.gz SNSJFXNMTSBVLG-UHFFFAOYSA-N 1 0 343.434 3.731 50 30 EHEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1F ZINC000000268457 563990011 /nfs/dbraw/zinc/99/00/11/563990011.db2.gz GPAKLWPXFYRTRN-VQIMKDEXSA-N 1 0 326.462 3.603 50 30 EHEARO CCc1nc(C)c(C(=O)NCC2CCN(c3cc[nH+]cc3)CC2)s1 ZINC000329094299 563991852 /nfs/dbraw/zinc/99/18/52/563991852.db2.gz BFGBVQMNQKNQOP-UHFFFAOYSA-N 1 0 344.484 3.630 50 30 EHEARO C#CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CC[NH2+]C1 ZINC000065465419 564066835 /nfs/dbraw/zinc/06/68/35/564066835.db2.gz UZGJLFSFNFCEMV-SFHVURJKSA-N 1 0 343.430 3.764 50 30 EHEARO Cc1noc(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000065488126 564066849 /nfs/dbraw/zinc/06/68/49/564066849.db2.gz GLPFBIXRCZMTNO-QGZVFWFLSA-N 1 0 344.480 3.812 50 30 EHEARO C[N+]1(CC#CCC(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000002261044 564125358 /nfs/dbraw/zinc/12/53/58/564125358.db2.gz YSKRSFKQVPOCKA-UHFFFAOYSA-N 1 0 334.483 3.947 50 30 EHEARO N#Cc1ccc2[nH]c(-c3ccccc3OCC[NH+]3CCCCC3)nc2c1 ZINC000055254859 564132566 /nfs/dbraw/zinc/13/25/66/564132566.db2.gz UIUCVJJKSMYYQT-UHFFFAOYSA-N 1 0 346.434 3.966 50 30 EHEARO CC(C)[C@@H]1C=CC[N@@H+]1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 ZINC000065496723 564134365 /nfs/dbraw/zinc/13/43/65/564134365.db2.gz GJJWOQCNJFYBIQ-IBGZPJMESA-N 1 0 346.434 3.602 50 30 EHEARO COCC[NH+]1CCC(=NN=C(c2ccccc2)c2ccccc2)CC1 ZINC000095350805 564139232 /nfs/dbraw/zinc/13/92/32/564139232.db2.gz BRDCBDHVXYTZGR-UHFFFAOYSA-N 1 0 335.451 3.622 50 30 EHEARO CCCC[C@@H](CC)CN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182900 1033409201 /nfs/dbraw/zinc/40/92/01/1033409201.db2.gz JRBWPQRDKXMLGC-CQSZACIVSA-N 1 0 340.471 3.600 50 30 EHEARO CC(C)[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccccc1 ZINC000024991991 202124941 /nfs/dbraw/zinc/12/49/41/202124941.db2.gz DGJKTYARPCZXRD-KRWDZBQOSA-N 1 0 327.453 3.935 50 30 EHEARO Cc1c(C[N@@H+]2CCCC[C@@H]2CCc2ccc(O)cc2)cc(C#N)n1C ZINC000072157513 203175897 /nfs/dbraw/zinc/17/58/97/203175897.db2.gz DNFMYGYBQHLXNS-LJQANCHMSA-N 1 0 337.467 3.898 50 30 EHEARO C=C(C)C[NH2+][C@@H]1CCCN(c2nc(C)c3cc(F)ccc3n2)CC1 ZINC000012037936 211282758 /nfs/dbraw/zinc/28/27/58/211282758.db2.gz FNELIVASLXUGME-MRXNPFEDSA-N 1 0 328.435 3.602 50 30 EHEARO Cc1cccc(OCC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)c1 ZINC000005092926 524722574 /nfs/dbraw/zinc/72/25/74/524722574.db2.gz DBHLHHUDPZAGCL-UHFFFAOYSA-N 1 0 348.402 3.585 50 30 EHEARO O=C(C[n+]1cccc(Br)c1)c1ccc2ccccc2c1 ZINC000001667272 563400995 /nfs/dbraw/zinc/40/09/95/563400995.db2.gz ZNSROGVHNHDGSO-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000046511860 563983986 /nfs/dbraw/zinc/98/39/86/563983986.db2.gz ZFBQBUGEQVOZDI-UHFFFAOYSA-N 1 0 334.419 3.564 50 30 EHEARO C[C@H](Cn1cccn1)[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000047702469 564029673 /nfs/dbraw/zinc/02/96/73/564029673.db2.gz ACLBWIBJICJEBS-QGZVFWFLSA-N 1 0 346.434 3.512 50 30 EHEARO C[C@H](c1ccccc1)[C@H](C)[NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000095466632 564141028 /nfs/dbraw/zinc/14/10/28/564141028.db2.gz UUVBHGPCJUKDIM-GJZGRUSLSA-N 1 0 332.407 3.890 50 30 EHEARO C=CCOc1ccc(C(=O)NC[C@H](c2ccco2)[NH+](CC)CC)cc1 ZINC000057995089 564157065 /nfs/dbraw/zinc/15/70/65/564157065.db2.gz YYTDUZMZEGCKTI-GOSISDBHSA-N 1 0 342.439 3.657 50 30 EHEARO N#Cc1ccc(NC(=O)C[NH2+]Cc2cccc(Cl)c2)cc1Cl ZINC000058448484 564159161 /nfs/dbraw/zinc/15/91/61/564159161.db2.gz MQIZMYWJHVJRRU-UHFFFAOYSA-N 1 0 334.206 3.593 50 30 EHEARO C[C@H](NC(=O)[C@@H]1CCC(=O)c2cccn21)[C@H]1CCC[N@@H+](C2CCC2)C1 ZINC000329893969 1040783382 /nfs/dbraw/zinc/78/33/82/1040783382.db2.gz JVJPDIGGWGPURO-MPGHIAIKSA-N 1 0 343.471 3.615 50 30 EHEARO COc1cccc([C@H]2CCCC[N@@H+]2Cc2cc(C#CCO)cs2)c1 ZINC000828644644 1131442962 /nfs/dbraw/zinc/44/29/62/1131442962.db2.gz QLSWBGZVWJUJEX-HXUWFJFHSA-N 1 0 341.476 3.828 50 30 EHEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000048326028 213921663 /nfs/dbraw/zinc/92/16/63/213921663.db2.gz JVHGIPXTNRKXGF-UHFFFAOYSA-N 1 0 330.431 3.542 50 30 EHEARO C=C(C)COc1cccc(NC(=O)N2CCC([NH+]3CCCC3)CC2)c1 ZINC000067319226 215132354 /nfs/dbraw/zinc/13/23/54/215132354.db2.gz PPFNTNLMJCYBEI-UHFFFAOYSA-N 1 0 343.471 3.734 50 30 EHEARO N#Cc1cccc(C[N@@H+](Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1 ZINC000025184572 202127979 /nfs/dbraw/zinc/12/79/79/202127979.db2.gz HCTWXZVHQFNHAP-UHFFFAOYSA-N 1 0 345.446 3.615 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N2CCCC[C@H]2c2cc3ccccc3[nH]2)CC1 ZINC000072273285 216097522 /nfs/dbraw/zinc/09/75/22/216097522.db2.gz UHPCNNGGQPWGSC-NRFANRHFSA-N 1 0 349.478 3.567 50 30 EHEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCC[C@H]2c2ccccn2)cc1 ZINC000244678811 243057469 /nfs/dbraw/zinc/05/74/69/243057469.db2.gz IKUHAWQCIBMQMD-IBGZPJMESA-N 1 0 334.423 3.509 50 30 EHEARO N#Cc1c(N)nc2c(c1-c1ccncc1)[C@H]1CC[C@@H](C2)[N@@H+]1C1CCCC1 ZINC000071738858 203105467 /nfs/dbraw/zinc/10/54/67/203105467.db2.gz WVKFDGJBFMYNHT-MAUKXSAKSA-N 1 0 345.450 3.602 50 30 EHEARO C[C@@H]1C[C@H](N(C)C(=O)c2cccc(C#N)c2)CC[N@@H+]1Cc1ccccc1 ZINC000071915334 203149103 /nfs/dbraw/zinc/14/91/03/203149103.db2.gz WGEKBLDPUWJVIB-DYESRHJHSA-N 1 0 347.462 3.683 50 30 EHEARO Cc1ccc2c(c1)[nH]cc2-c1c(C#N)c(N)nc2c1C[N@@H+](C)C[C@@H]2C ZINC000072138766 203168294 /nfs/dbraw/zinc/16/82/94/203168294.db2.gz ASBGZZRLGLRGCR-LBPRGKRZSA-N 1 0 331.423 3.541 50 30 EHEARO C[C@H]1C[C@H](N(C)C(=O)c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000071915327 203149768 /nfs/dbraw/zinc/14/97/68/203149768.db2.gz NHHZGXOFGFIDHU-LAUBAEHRSA-N 1 0 347.462 3.683 50 30 EHEARO C=CCc1ccc(OCCOCC[NH+]2CCC(C)CC2)c(OC)c1 ZINC000008750472 258018068 /nfs/dbraw/zinc/01/80/68/258018068.db2.gz XYGSZPPMILMOAN-UHFFFAOYSA-N 1 0 333.472 3.551 50 30 EHEARO C=CCC[C@H](O)C[N@H+](Cc1cccs1)Cc1ccc2c(c1)OCO2 ZINC000036103492 518725135 /nfs/dbraw/zinc/72/51/35/518725135.db2.gz RSLGAFWTOOODHW-INIZCTEOSA-N 1 0 345.464 3.806 50 30 EHEARO C=CCc1ccc(OCCCC[NH+]2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000020167898 519136092 /nfs/dbraw/zinc/13/60/92/519136092.db2.gz UBKHTBJCEMMMIX-IRXDYDNUSA-N 1 0 333.472 3.692 50 30 EHEARO COc1cccc(C(=O)ONC(=[NH2+])Cc2cccc3ccccc32)c1 ZINC000004191503 525838559 /nfs/dbraw/zinc/83/85/59/525838559.db2.gz USBLVJQKIQEQHO-UHFFFAOYSA-N 1 0 334.375 3.520 50 30 EHEARO O=C(C[n+]1cn(Cc2ccccc2)c2ccccc21)c1cccs1 ZINC000005572148 527195098 /nfs/dbraw/zinc/19/50/98/527195098.db2.gz KZAXTJNDRXILPM-UHFFFAOYSA-N 1 0 333.436 3.922 50 30 EHEARO CN(C[C@@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000096433709 563952837 /nfs/dbraw/zinc/95/28/37/563952837.db2.gz ARTJNXGBEIQYQN-IBGZPJMESA-N 1 0 348.450 3.544 50 30 EHEARO COc1ccc([C@@H]2C/C(=N/O)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000100398675 563982592 /nfs/dbraw/zinc/98/25/92/563982592.db2.gz OYGRPLURZDNYIE-ZCNBUOBVSA-N 1 0 340.423 3.946 50 30 EHEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N/O)[C@@H]2C)cc1 ZINC000100398670 563982594 /nfs/dbraw/zinc/98/25/94/563982594.db2.gz OYGRPLURZDNYIE-QZRQXSEMSA-N 1 0 340.423 3.946 50 30 EHEARO N#CC1(NC(=O)C[C@@H]2CC[N@H+](Cc3ccccc3)C2)CCSCC1 ZINC000328590310 563984194 /nfs/dbraw/zinc/98/41/94/563984194.db2.gz RLFFNBPCNCUKBY-KRWDZBQOSA-N 1 0 343.496 3.644 50 30 EHEARO C=CC[NH2+]CCOCCOc1c(Cl)cc(C)cc1Br ZINC000003003476 564043995 /nfs/dbraw/zinc/04/39/95/564043995.db2.gz GAIXVABDAJOYKX-UHFFFAOYSA-N 1 0 348.668 3.582 50 30 EHEARO COc1ccccc1OCC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000244872822 564052300 /nfs/dbraw/zinc/05/23/00/564052300.db2.gz WFBDZJUHXAPHAR-UHFFFAOYSA-N 1 0 336.435 3.631 50 30 EHEARO C=CCN(CC=C)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 ZINC000005937101 564057095 /nfs/dbraw/zinc/05/70/95/564057095.db2.gz HDCNGYKPTWTGMT-UHFFFAOYSA-N 1 0 337.448 3.597 50 30 EHEARO C=CCN1CC[N@@H+](Cc2cccc(-c3ccccc3C)c2)CCC1=O ZINC000014996411 564074230 /nfs/dbraw/zinc/07/42/30/564074230.db2.gz YKQAZKPGKLEFBB-UHFFFAOYSA-N 1 0 334.463 3.882 50 30 EHEARO CC[NH+](CC)CC#CCNC(=O)CC(c1ccccc1)c1ccccc1 ZINC000075164402 564080955 /nfs/dbraw/zinc/08/09/55/564080955.db2.gz WHMAHRCIHQSQQT-UHFFFAOYSA-N 1 0 348.490 3.670 50 30 EHEARO Cc1ccc(C[NH+]2CCN(c3nc(C)cc(C)c3C#N)CC2)c(C)c1 ZINC000022608687 564149626 /nfs/dbraw/zinc/14/96/26/564149626.db2.gz CMDXFARGTNEOOD-UHFFFAOYSA-N 1 0 334.467 3.509 50 30 EHEARO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccco1 ZINC000008198129 564163494 /nfs/dbraw/zinc/16/34/94/564163494.db2.gz ILTWEMRWCYRZCB-UHFFFAOYSA-N 1 0 343.452 3.552 50 30 EHEARO Cc1ccccc1NC(=S)N(CC[NH+](C)C)[C@H](C)c1ccccn1 ZINC000008581409 564165861 /nfs/dbraw/zinc/16/58/61/564165861.db2.gz MAOBXWUUCAZSJJ-MRXNPFEDSA-N 1 0 342.512 3.932 50 30 EHEARO C[NH+](C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 ZINC000022452295 202085340 /nfs/dbraw/zinc/08/53/40/202085340.db2.gz FXIPXWLVYIHFEP-OAQYLSRUSA-N 1 0 349.478 3.630 50 30 in-vitro EHEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@@H]1Cc1ccccc1)c1ccccc1 ZINC000025358721 202129801 /nfs/dbraw/zinc/12/98/01/202129801.db2.gz VWKUHQRTFMSTFZ-OAQYLSRUSA-N 1 0 347.462 3.640 50 30 EHEARO CC(C)(C)c1nc(C#N)c(NC[C@@H](c2ccco2)[NH+]2CCCC2)o1 ZINC000027664177 202159479 /nfs/dbraw/zinc/15/94/79/202159479.db2.gz NKNIAVZXXAVINK-AWEZNQCLSA-N 1 0 328.416 3.686 50 30 EHEARO C[N@H+](CCCSc1ccccc1)Cc1cc(C#CCO)cs1 ZINC000055099550 258014885 /nfs/dbraw/zinc/01/48/85/258014885.db2.gz FVWPOHKIMJVRAA-UHFFFAOYSA-N 1 0 331.506 3.706 50 30 EHEARO C=CCCC(=O)N(C)CC1CC[NH+](CCc2ccccc2F)CC1 ZINC000014948508 518689761 /nfs/dbraw/zinc/68/97/61/518689761.db2.gz UXOBFVVRMXNHPZ-UHFFFAOYSA-N 1 0 332.463 3.505 50 30 EHEARO CC(C)C[C@@H](NC(=O)C[n+]1ccc2c(c1)CCCC2)c1ccccc1 ZINC000029459736 519238901 /nfs/dbraw/zinc/23/89/01/519238901.db2.gz ZWFBOARNJVOGBE-OAQYLSRUSA-O 1 0 337.487 3.757 50 30 EHEARO Cc1cc(C)nc(NC(=[NH2+])N(Cc2ccccc2)Cc2ccccc2)n1 ZINC000018029685 524575469 /nfs/dbraw/zinc/57/54/69/524575469.db2.gz JGLRDJZXKZGKNC-UHFFFAOYSA-N 1 0 345.450 3.742 50 30 EHEARO O=C(/C=C\c1ccccc1OCC[NH+]1CCCCC1)c1cccnc1 ZINC000039944325 527658871 /nfs/dbraw/zinc/65/88/71/527658871.db2.gz FPSDEAYDNMNMJQ-KHPPLWFESA-N 1 0 336.435 3.842 50 30 EHEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(c3ccccc3)CC2)cc1 ZINC000001743192 563409228 /nfs/dbraw/zinc/40/92/28/563409228.db2.gz VPKCGNGETILVFN-RELWKKBWSA-N 1 0 336.483 3.689 50 30 EHEARO C=CC(=O)NCc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000328594535 563860499 /nfs/dbraw/zinc/86/04/99/563860499.db2.gz RPHJUKWKJGLYGD-UHFFFAOYSA-N 1 0 335.451 3.651 50 30 EHEARO C=CCc1ccc(OC[C@H](O)C[NH2+]C(C)(C)CC(C)(C)C)c(OC)c1 ZINC000002941150 564044719 /nfs/dbraw/zinc/04/47/19/564044719.db2.gz BILHNOACAKSVBI-QGZVFWFLSA-N 1 0 349.515 3.968 50 30 EHEARO C[C@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)N2CCC(C#N)CC2)c1 ZINC000299774407 564060791 /nfs/dbraw/zinc/06/07/91/564060791.db2.gz HNUHMRTWHZNXCF-INIZCTEOSA-N 1 0 340.471 3.828 50 30 EHEARO CSc1ccc(C[N@H+](Cc2ccc(C#CCO)s2)C2CC2)cc1 ZINC000063868209 564066400 /nfs/dbraw/zinc/06/64/00/564066400.db2.gz FUAYABWSVVCCSA-UHFFFAOYSA-N 1 0 343.517 3.978 50 30 EHEARO Cc1ccccc1NC1CC[NH+](Cc2ccc(OCC#N)cc2)CC1 ZINC000065501185 564106576 /nfs/dbraw/zinc/10/65/76/564106576.db2.gz OOECJXZLKUNPFX-UHFFFAOYSA-N 1 0 335.451 3.974 50 30 EHEARO CCC[C@H]1CCC[N@@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC000252475034 564118976 /nfs/dbraw/zinc/11/89/76/564118976.db2.gz QZIRHELQRFXBCX-LPHOPBHVSA-N 1 0 325.456 3.566 50 30 EHEARO C=C[C@H]1CCN(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000584896742 564131668 /nfs/dbraw/zinc/13/16/68/564131668.db2.gz ZGIACHQORYGSNH-HNNXBMFYSA-N 1 0 347.890 3.522 50 30 EHEARO CC[C@@H](C)[N@H+](C)CCNC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000079028855 564137688 /nfs/dbraw/zinc/13/76/88/564137688.db2.gz CNTLSAOBWXSAMI-CABCVRRESA-N 1 0 348.516 3.933 50 30 EHEARO C#CC[C@@H](CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccccc1 ZINC000390833624 564138834 /nfs/dbraw/zinc/13/88/34/564138834.db2.gz KMZYEXREPZQJKR-KRWDZBQOSA-N 1 0 326.484 3.609 50 30 EHEARO CC(=O)c1ccc(C#N)cc1NC[C@@H](c1ccc(F)cc1)[NH+](C)C ZINC000095469190 564141213 /nfs/dbraw/zinc/14/12/13/564141213.db2.gz GHIRAGSJOBRQJL-IBGZPJMESA-N 1 0 325.387 3.615 50 30 EHEARO CC[C@@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)c1nccs1 ZINC000096493406 564148776 /nfs/dbraw/zinc/14/87/76/564148776.db2.gz FIWJUHOBJULXRP-GOSISDBHSA-N 1 0 340.496 3.720 50 30 EHEARO CCCc1cc(NCCC[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000004115343 564160642 /nfs/dbraw/zinc/16/06/42/564160642.db2.gz PNMMZDRRKIZMRU-UHFFFAOYSA-N 1 0 335.455 3.675 50 30 EHEARO N#Cc1cccnc1N1CCC[N@@H+]([C@@H]2CCCc3ccccc32)CC1 ZINC000066437885 564162443 /nfs/dbraw/zinc/16/24/43/564162443.db2.gz UPRGMQOUOXPHGB-HXUWFJFHSA-N 1 0 332.451 3.543 50 30 EHEARO Cn1ccnc1[C@H](Nc1ncc(C#N)cc1Cl)c1ccc(F)cc1 ZINC000069328030 564168830 /nfs/dbraw/zinc/16/88/30/564168830.db2.gz DYQWPCJWQJRWMF-OAHLLOKOSA-N 1 0 341.777 3.681 50 30 EHEARO N#Cc1ccc(C[NH+]2CCC(COc3cc(C4CC4)ncn3)CC2)cc1 ZINC000952993253 1137485080 /nfs/dbraw/zinc/48/50/80/1137485080.db2.gz IFLUHONQHOHHJZ-UHFFFAOYSA-N 1 0 348.450 3.517 50 30 EHEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1cccc(C(=O)OC)n1 ZINC000055107780 214273818 /nfs/dbraw/zinc/27/38/18/214273818.db2.gz YNCWYCUQGUGJNG-ROUUACIJSA-N 1 0 326.440 3.910 50 30 EHEARO C=CCN(Cc1ccc(F)cc1)C(=O)c1ccc(C[NH+]2CCCC2)o1 ZINC000055243751 214293539 /nfs/dbraw/zinc/29/35/39/214293539.db2.gz VJAJKYXRQVEGOF-UHFFFAOYSA-N 1 0 342.414 3.843 50 30 EHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H]2c2ccccn2)s1 ZINC000215085995 241104440 /nfs/dbraw/zinc/10/44/40/241104440.db2.gz UNJNMBIHARPHDU-GOSISDBHSA-N 1 0 326.465 3.603 50 30 EHEARO C[C@@H]1C[C@H](N(C)C(=O)c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000071915326 203149977 /nfs/dbraw/zinc/14/99/77/203149977.db2.gz NHHZGXOFGFIDHU-DYESRHJHSA-N 1 0 347.462 3.683 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@@H](COc3ccc(C)cc3)C2)cc(C#N)n1C ZINC000072147580 203171227 /nfs/dbraw/zinc/17/12/27/203171227.db2.gz UWIQPJUKNYPGJA-GOSISDBHSA-N 1 0 337.467 3.805 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N(CC)[C@@H](C)c2cc3ccccc3o2)CC1 ZINC000058404997 258014863 /nfs/dbraw/zinc/01/48/63/258014863.db2.gz BCBWOIYUFDRRFJ-INIZCTEOSA-N 1 0 338.451 3.688 50 30 EHEARO C=CCOc1ccccc1C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000055292012 519071175 /nfs/dbraw/zinc/07/11/75/519071175.db2.gz UGKRWYAPSJMHPU-UHFFFAOYSA-N 1 0 338.451 3.582 50 30 EHEARO CC(C)C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)Cc1ccccn1 ZINC000055370477 519718254 /nfs/dbraw/zinc/71/82/54/519718254.db2.gz UVNFANRKFBPVHR-UHFFFAOYSA-N 1 0 342.508 3.924 50 30 EHEARO COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1C[NH+]1CCCC1 ZINC000023715938 523542058 /nfs/dbraw/zinc/54/20/58/523542058.db2.gz PUJJTDUHEBRRMI-VQHVLOKHSA-N 1 0 337.419 3.893 50 30 EHEARO CCC[NH+]1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1 ZINC000018198397 563850910 /nfs/dbraw/zinc/85/09/10/563850910.db2.gz GTGKRELIYKLBLP-UHFFFAOYSA-N 1 0 331.407 3.650 50 30 EHEARO N#Cc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1 ZINC000048709972 564032112 /nfs/dbraw/zinc/03/21/12/564032112.db2.gz RLPYIFYYDSNLAG-OAQYLSRUSA-N 1 0 342.446 3.970 50 30 EHEARO C=CC[N@@H+](C)Cc1ccc(C(=O)N(C)Cc2cccc(OC)c2)cc1 ZINC000075138189 564080581 /nfs/dbraw/zinc/08/05/81/564080581.db2.gz FQXRUMMCAJYJNX-UHFFFAOYSA-N 1 0 338.451 3.585 50 30 EHEARO CCCC[NH+](CCC#C[C@H]1C[C@H](COCCC)OC1=O)CCCC ZINC000075279569 564081463 /nfs/dbraw/zinc/08/14/63/564081463.db2.gz NJVNPJGDEHBPNO-RBUKOAKNSA-N 1 0 337.504 3.640 50 30 EHEARO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@H]2Cn2cnc3ccccc32)c1 ZINC000089878674 564114671 /nfs/dbraw/zinc/11/46/71/564114671.db2.gz RPYPKFPUMMEZMQ-KRWDZBQOSA-N 1 0 334.398 3.712 50 30 EHEARO CC[C@@H](C)[N@H+](C)CCNC(=O)Nc1ccccc1S[C@H](C)CC#N ZINC000110588173 568417590 /nfs/dbraw/zinc/41/75/90/568417590.db2.gz CNTLSAOBWXSAMI-HUUCEWRRSA-N 1 0 348.516 3.933 50 30 EHEARO C[N@H+](CCC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1 ZINC000048367000 1042322849 /nfs/dbraw/zinc/32/28/49/1042322849.db2.gz MGIMZQBKLZJMTD-UHFFFAOYSA-N 1 0 327.815 3.672 50 30 EHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H]1Cc1ccccc1 ZINC000025440722 202131354 /nfs/dbraw/zinc/13/13/54/202131354.db2.gz ICQJLLGDWIOSKM-KRWDZBQOSA-N 1 0 339.464 3.655 50 30 EHEARO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1cc(C[NH+]2CCCC2)cs1 ZINC000071416397 203095609 /nfs/dbraw/zinc/09/56/09/203095609.db2.gz RJHUUGXJDXNQLY-UHFFFAOYSA-N 1 0 349.463 3.855 50 30 EHEARO N#Cc1c(N)nc2c(c1-c1cccc(C(F)(F)F)c1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000072152919 203172478 /nfs/dbraw/zinc/17/24/78/203172478.db2.gz GFNLAGMZZVXVDN-WCQYABFASA-N 1 0 344.340 3.570 50 30 EHEARO C[C@H]1CCCC[N@@H+]1C1CN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072163872 203177311 /nfs/dbraw/zinc/17/73/11/203177311.db2.gz VNLFNYSRVCYDRF-INIZCTEOSA-N 1 0 335.451 3.877 50 30 EHEARO C[C@@H]([NH2+]C1CCN(c2ccc(C#N)cn2)CC1)[C@H](C)c1ccccc1 ZINC000095421715 218364039 /nfs/dbraw/zinc/36/40/39/218364039.db2.gz UKYQHMYNUOYKAO-DLBZAZTESA-N 1 0 334.467 3.704 50 30 EHEARO CC(C)(C)c1ccc(NC(=O)[C@@H]2CCC[N@@H+]2C2CCOCC2)c(O)c1 ZINC000330032760 258002194 /nfs/dbraw/zinc/00/21/94/258002194.db2.gz RNIDDFXOLPXDRB-KRWDZBQOSA-N 1 0 346.471 3.921 50 30 EHEARO C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000000236154 518592051 /nfs/dbraw/zinc/59/20/51/518592051.db2.gz QJLSIOQSJLBXHR-UHFFFAOYSA-N 1 0 334.891 3.977 50 30 EHEARO C=CCC(=O)N(Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012447912 518684891 /nfs/dbraw/zinc/68/48/91/518684891.db2.gz DSPACNDHAUEHCY-UHFFFAOYSA-N 1 0 341.499 3.641 50 30 EHEARO COc1ccc(C(=O)ON=C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000003896335 523772440 /nfs/dbraw/zinc/77/24/40/523772440.db2.gz IOSPOXINZSAGFL-UHFFFAOYSA-N 1 0 338.407 3.504 50 30 EHEARO O=C(C[n+]1cccc2ccccc21)c1ccc(Br)cc1 ZINC000001664829 563400262 /nfs/dbraw/zinc/40/02/62/563400262.db2.gz XZSHZAYQDYVLAL-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO C[C@@H]1CCC[C@@H]2CCC[N@H+](CC(=O)N(C)C3(C#N)CCCCC3)[C@H]12 ZINC000058086851 563937300 /nfs/dbraw/zinc/93/73/00/563937300.db2.gz YBPVBGBMLRPWKS-ZHALLVOQSA-N 1 0 331.504 3.572 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccs1 ZINC000004785965 563974507 /nfs/dbraw/zinc/97/45/07/563974507.db2.gz GPHLTCKTXWKKLY-KPENOIPVSA-N 1 0 328.528 3.916 50 30 EHEARO C[C@@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C2CC2)O1 ZINC000329896919 564001333 /nfs/dbraw/zinc/00/13/33/564001333.db2.gz CRQAKKFOYCZMGO-PXAZEXFGSA-N 1 0 347.846 3.689 50 30 EHEARO C[C@H]1CCCC[N@@+]1(C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000245247798 564088640 /nfs/dbraw/zinc/08/86/40/564088640.db2.gz XLVCCVCBTANNBV-RDPSFJRHSA-N 1 0 334.483 3.945 50 30 EHEARO C[C@@H]([NH2+]Cc1ccnc(N)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000373246673 564108651 /nfs/dbraw/zinc/10/86/51/564108651.db2.gz PCNHTXKUJPGYTR-OAHLLOKOSA-N 1 0 328.419 3.884 50 30 EHEARO N#Cc1c2c(c(Nc3cc[nH+]cc3)n3c4ccccc4nc13)CCC2 ZINC000000183193 564132973 /nfs/dbraw/zinc/13/29/73/564132973.db2.gz VETKZUMRNCXGSX-UHFFFAOYSA-N 1 0 325.375 3.986 50 30 EHEARO CCN(C[C@H]1CC[N@H+](C)C1)C(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000426369439 564135022 /nfs/dbraw/zinc/13/50/22/564135022.db2.gz VSBYPGTZQCFRHK-SFHVURJKSA-N 1 0 347.462 3.639 50 30 EHEARO C[C@@H](CNc1oc(-c2cccc(F)c2)nc1C#N)[NH+]1CCCCC1 ZINC000096346187 564146848 /nfs/dbraw/zinc/14/68/48/564146848.db2.gz ZULBKIZQYHMRFK-ZDUSSCGKSA-N 1 0 328.391 3.639 50 30 EHEARO CCN(CC)c1ccc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)cc1 ZINC000252636132 1124956349 /nfs/dbraw/zinc/95/63/49/1124956349.db2.gz XEXMMSWWWOIGOL-UHFFFAOYSA-N 1 0 336.483 3.693 50 30 EHEARO C=CCc1cc(C[N@@H+]2CC[C@H](O)CC(C)(C)C2)cc(OCC)c1OC ZINC000823358245 1131058325 /nfs/dbraw/zinc/05/83/25/1131058325.db2.gz QJGFORGPBXZAPS-SFHVURJKSA-N 1 0 347.499 3.805 50 30 EHEARO Cc1ccnc(C[C@@H](C)[N@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)c1 ZINC000055386267 214315580 /nfs/dbraw/zinc/31/55/80/214315580.db2.gz GEQYIDVWLXTCOZ-GOSISDBHSA-N 1 0 336.479 3.575 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N[C@@H](C)c2sc3ccccc3c2C)CC1 ZINC000057174908 214409453 /nfs/dbraw/zinc/40/94/53/214409453.db2.gz KSLVQYIJJIWWSK-HNNXBMFYSA-N 1 0 340.492 3.732 50 30 EHEARO COc1ccccc1[C@H](CNc1oc(C(C)(C)C)nc1C#N)[NH+](C)C ZINC000027664457 202159572 /nfs/dbraw/zinc/15/95/72/202159572.db2.gz OTJWWDOZVXQQME-HNNXBMFYSA-N 1 0 342.443 3.567 50 30 EHEARO CC[C@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000031664312 202208199 /nfs/dbraw/zinc/20/81/99/202208199.db2.gz DBBRLQWIDYLMJY-HXUWFJFHSA-N 1 0 348.450 3.517 50 30 EHEARO Cc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+](C)C)cc1 ZINC000035672488 202308269 /nfs/dbraw/zinc/30/82/69/202308269.db2.gz AESSSVFWLFYXSJ-GOSISDBHSA-N 1 0 347.422 3.632 50 30 EHEARO N#Cc1c(N)nc(-c2ccc(Cl)c(Cl)c2)cc1[C@H]1CCC[NH2+]C1 ZINC000071422463 203095454 /nfs/dbraw/zinc/09/54/54/203095454.db2.gz UZAQCCUWPJRFKD-NSHDSACASA-N 1 0 347.249 3.976 50 30 EHEARO C[C@@H](C(=O)c1ccccc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000004831585 210290589 /nfs/dbraw/zinc/29/05/89/210290589.db2.gz BOQQFFSFHSUEQA-INIZCTEOSA-O 1 0 331.395 3.670 50 30 EHEARO CCC[N@H+](Cc1ccc(C#CC(C)(C)O)s1)Cc1cccnc1 ZINC000055153044 521681657 /nfs/dbraw/zinc/68/16/57/521681657.db2.gz YIXFETPNGDXEGY-UHFFFAOYSA-N 1 0 328.481 3.678 50 30 EHEARO Cc1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)[NH+](C)C)o1 ZINC000032594257 563662653 /nfs/dbraw/zinc/66/26/53/563662653.db2.gz OBDKDPRFDLLBDU-CQSZACIVSA-N 1 0 338.333 3.588 50 30 EHEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)c1 ZINC000048374851 564031696 /nfs/dbraw/zinc/03/16/96/564031696.db2.gz WDBFKAQOEVRULF-KRWDZBQOSA-N 1 0 347.418 3.958 50 30 EHEARO C#CCOc1cc(Br)c(C[NH2+]C2CCCC2)cc1OC ZINC000002884521 564035995 /nfs/dbraw/zinc/03/59/95/564035995.db2.gz NTGUIICJZBYIPD-UHFFFAOYSA-N 1 0 338.245 3.502 50 30 EHEARO COc1cc(C[N@H+](C)Cc2ccc(C#N)cc2)ccc1OC(F)F ZINC000012997914 564086113 /nfs/dbraw/zinc/08/61/13/564086113.db2.gz ZGWXNDKVCQOOFV-UHFFFAOYSA-N 1 0 332.350 3.800 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)cc1C#N ZINC000670468622 564163153 /nfs/dbraw/zinc/16/31/53/564163153.db2.gz VPYODLLHBHRFKE-MRXNPFEDSA-N 1 0 334.423 3.900 50 30 EHEARO Cc1c(C[NH2+][C@@H](c2nc3cc(C)ccc3[nH]2)C(C)C)cc(C#N)n1C ZINC000952973042 1137484341 /nfs/dbraw/zinc/48/43/41/1137484341.db2.gz XHJXVDZZEVXGBE-LJQANCHMSA-N 1 0 335.455 3.877 50 30 EHEARO C#CCC[NH+]1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1 ZINC000065945091 215000901 /nfs/dbraw/zinc/00/09/01/215000901.db2.gz GKMXUAJUFHBDSG-UHFFFAOYSA-N 1 0 348.475 3.504 50 30 EHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1cccs1 ZINC000027793403 202160163 /nfs/dbraw/zinc/16/01/63/202160163.db2.gz RJXKKHTYJKKGTQ-LBPRGKRZSA-N 1 0 328.397 3.583 50 30 EHEARO CC1(C)CC(NC(=O)Nc2ccc(C#N)c(Cl)c2)CC(C)(C)[NH2+]1 ZINC000040103397 202169669 /nfs/dbraw/zinc/16/96/69/202169669.db2.gz JXUMAVZEGTZECR-UHFFFAOYSA-N 1 0 334.851 3.642 50 30 EHEARO C[C@@H](NC(=O)c1oc2ccccc2c1C[NH+](C)C)c1ccc(C#N)cc1 ZINC000071905595 203144619 /nfs/dbraw/zinc/14/46/19/203144619.db2.gz SHYBDDNVXNSSKA-CQSZACIVSA-N 1 0 347.418 3.857 50 30 EHEARO CC(=O)[N+](c1ccccc1)=c1c(=O)c2ccccc2c(=O)c1=NN=N ZINC000101270567 206285235 /nfs/dbraw/zinc/28/52/35/206285235.db2.gz FLRLMHACRQOAIR-UHFFFAOYSA-N 1 0 332.319 3.641 50 30 EHEARO COc1ccc(C[NH2+][C@H]2COc3ccccc32)cc1OCCCC#N ZINC000105468236 524094269 /nfs/dbraw/zinc/09/42/69/524094269.db2.gz IQTJZRBJOANGCQ-KRWDZBQOSA-N 1 0 338.407 3.601 50 30 EHEARO C=C(C)COc1ccc(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000006746538 563970669 /nfs/dbraw/zinc/97/06/69/563970669.db2.gz PFVXRPVOYCLFCG-UHFFFAOYSA-N 1 0 330.472 3.681 50 30 EHEARO N#CC1(C(=O)NCC2CC[NH+](Cc3cccs3)CC2)CCCCC1 ZINC000061567137 563976331 /nfs/dbraw/zinc/97/63/31/563976331.db2.gz HPDQTPXQERURFI-UHFFFAOYSA-N 1 0 345.512 3.550 50 30 EHEARO [NH2+]=C(NC1CCCCC1)SCc1ccc(C(=O)N2CCCC2)cc1 ZINC000044793166 564027151 /nfs/dbraw/zinc/02/71/51/564027151.db2.gz PLRHRMPKLSFRPU-UHFFFAOYSA-N 1 0 345.512 3.803 50 30 EHEARO C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000065491999 564066817 /nfs/dbraw/zinc/06/68/17/564066817.db2.gz TVIATLJYZOWHAY-UHFFFAOYSA-N 1 0 338.407 3.676 50 30 EHEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cccs3)C2)n1C ZINC000015005044 564074227 /nfs/dbraw/zinc/07/42/27/564074227.db2.gz ZVYLNKAPQOKQFU-ZDUSSCGKSA-N 1 0 334.514 3.534 50 30 EHEARO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCC[C@@H]3CCCC[C@@H]31)CCC2 ZINC000007587373 564117954 /nfs/dbraw/zinc/11/79/54/564117954.db2.gz BGQSRJFKDINVFF-BBRMVZONSA-N 1 0 343.496 3.702 50 30 EHEARO C=CCN(C)C(=O)NC[C@H]1CCC[N@H+](C)[C@H]1c1cccc(Cl)c1 ZINC000230476010 564155966 /nfs/dbraw/zinc/15/59/66/564155966.db2.gz QZFDAUGRYHUDJB-WBVHZDCISA-N 1 0 335.879 3.550 50 30 EHEARO N#Cc1cccnc1NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000040160638 564168484 /nfs/dbraw/zinc/16/84/84/564168484.db2.gz SBNWHMBHFYXSDE-QGZVFWFLSA-N 1 0 326.831 3.856 50 30 EHEARO CC(C)[C@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccccc1 ZINC000885816356 1138021412 /nfs/dbraw/zinc/02/14/12/1138021412.db2.gz RDHFONTYNNENPO-BFHNSEAUSA-N 1 0 338.407 3.744 50 30 EHEARO C#CC[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000067192412 215121588 /nfs/dbraw/zinc/12/15/88/215121588.db2.gz UVHKPEYYBMIDDL-UHFFFAOYSA-N 1 0 344.478 3.560 50 30 EHEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1Cc1ccccc1)c1ccccc1 ZINC000025358725 202129968 /nfs/dbraw/zinc/12/99/68/202129968.db2.gz VWKUHQRTFMSTFZ-NRFANRHFSA-N 1 0 347.462 3.640 50 30 EHEARO C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2ccccc2Cl)CC1 ZINC000078602582 201189467 /nfs/dbraw/zinc/18/94/67/201189467.db2.gz RMPIEEQHXZRLGR-UHFFFAOYSA-N 1 0 335.879 3.522 50 30 EHEARO C=CCOc1ccc(C(=O)N2CCCC[C@@H]2CC[NH+]2CCCC2)cc1 ZINC000021170697 212214584 /nfs/dbraw/zinc/21/45/84/212214584.db2.gz BABRWJDXPABWMX-LJQANCHMSA-N 1 0 342.483 3.732 50 30 EHEARO CN(C(=O)c1cccc(Oc2ccc(C#N)cc2)c1)C1CC[NH+](C)CC1 ZINC000069587742 203023625 /nfs/dbraw/zinc/02/36/25/203023625.db2.gz NQVSNSWOHJUJOJ-UHFFFAOYSA-N 1 0 349.434 3.517 50 30 EHEARO O=C1C[N+]2(CCCCC2)C[C@@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000011667599 211232520 /nfs/dbraw/zinc/23/25/20/211232520.db2.gz KQNLMHYDEMPFJS-QGZVFWFLSA-N 1 0 349.454 3.721 50 30 EHEARO C=C(C)COc1cccc(C[NH2+]Cc2ccccc2-n2cncn2)c1 ZINC000055325030 518618480 /nfs/dbraw/zinc/61/84/80/518618480.db2.gz DSCAHZTXOTZYCP-UHFFFAOYSA-N 1 0 334.423 3.512 50 30 EHEARO Cc1cc(C#N)ccc1-c1ccc(C(=O)NCC[C@H]2CCC[N@H+]2C)cc1 ZINC000584901511 563417281 /nfs/dbraw/zinc/41/72/81/563417281.db2.gz DYWPLOVSKLGJAJ-HXUWFJFHSA-N 1 0 347.462 3.748 50 30 EHEARO C#Cc1cccc(NC(=O)N(Cc2ccccc2)C2CC[NH+](C)CC2)c1 ZINC000175323198 563622830 /nfs/dbraw/zinc/62/28/30/563622830.db2.gz YFTZFGGCOCQXIE-UHFFFAOYSA-N 1 0 347.462 3.796 50 30 EHEARO N#CCc1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010335385 563647625 /nfs/dbraw/zinc/64/76/25/563647625.db2.gz ZSTXXNRKCRMCMR-UHFFFAOYSA-N 1 0 333.435 3.991 50 30 EHEARO N#Cc1cc([N+](=O)[O-])ccc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000005698992 564019313 /nfs/dbraw/zinc/01/93/13/564019313.db2.gz YYGRZOLUVMUZFF-QGZVFWFLSA-N 1 0 340.383 3.699 50 30 EHEARO C=CCc1ccc(OC[C@@H](O)C[NH2+]C(C)(C)CC(C)(C)C)c(OC)c1 ZINC000002941148 564043881 /nfs/dbraw/zinc/04/38/81/564043881.db2.gz BILHNOACAKSVBI-KRWDZBQOSA-N 1 0 349.515 3.968 50 30 EHEARO C[C@@H]1CCCC[N@+]1(C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000245247797 564088641 /nfs/dbraw/zinc/08/86/41/564088641.db2.gz XLVCCVCBTANNBV-HYBUGGRVSA-N 1 0 334.483 3.945 50 30 EHEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1coc(C2CCCCC2)n1 ZINC000170600109 564109327 /nfs/dbraw/zinc/10/93/27/564109327.db2.gz XEKGCOXBIBKICE-HNNXBMFYSA-N 1 0 332.444 3.613 50 30 EHEARO C=CCN1CCC([NH2+][C@@H]2CCCN(Cc3ccccc3)C2(C)C)CC1 ZINC000095973569 564143515 /nfs/dbraw/zinc/14/35/15/564143515.db2.gz CUIHOPMAIBAWQE-OAQYLSRUSA-N 1 0 341.543 3.670 50 30 EHEARO CC[C@H]([NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)c1nccs1 ZINC000096493405 564148770 /nfs/dbraw/zinc/14/87/70/564148770.db2.gz FIWJUHOBJULXRP-SFHVURJKSA-N 1 0 340.496 3.720 50 30 EHEARO C=CCC1(CC=C)CCCC[N@@H+]1CCn1c2ccccc2oc1=O ZINC000055224782 214291549 /nfs/dbraw/zinc/29/15/49/214291549.db2.gz LPLNYWGCVFUDHU-UHFFFAOYSA-N 1 0 326.440 3.971 50 30 EHEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccnc1 ZINC000020103002 202032192 /nfs/dbraw/zinc/03/21/92/202032192.db2.gz LNPOBRXJZYGQMS-MOHJPFBDSA-N 1 0 344.462 3.777 50 30 EHEARO COc1ccccc1[C@@H](CNc1oc(C(C)(C)C)nc1C#N)[NH+](C)C ZINC000027664456 202159507 /nfs/dbraw/zinc/15/95/07/202159507.db2.gz OTJWWDOZVXQQME-OAHLLOKOSA-N 1 0 342.443 3.567 50 30 EHEARO COc1ccc([C@@H]2CCC[N@@H+]2[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000036408815 201080043 /nfs/dbraw/zinc/08/00/43/201080043.db2.gz MWJNVGMFLSTTPX-QRWLVFNGSA-N 1 0 349.434 3.731 50 30 EHEARO N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CC2CCCCC2)CC1 ZINC000044897996 202533193 /nfs/dbraw/zinc/53/31/93/202533193.db2.gz VFFTXKXHIOCIFU-UHFFFAOYSA-N 1 0 340.427 3.509 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@H](COc3ccc(C)cc3)C2)cc(C#N)n1C ZINC000072147581 203171833 /nfs/dbraw/zinc/17/18/33/203171833.db2.gz UWIQPJUKNYPGJA-SFHVURJKSA-N 1 0 337.467 3.805 50 30 EHEARO C=CC[N@@H+](CC(=O)N[C@@H](c1ccc(OC)cc1)C(C)C)C1CCCC1 ZINC000048311141 258015454 /nfs/dbraw/zinc/01/54/54/258015454.db2.gz QQGRIUJXJRGZDZ-OAQYLSRUSA-N 1 0 344.499 3.939 50 30 EHEARO C[C@H]([NH2+]CCCCC#N)c1cc2c(cc1Br)OCCO2 ZINC000180474684 564013375 /nfs/dbraw/zinc/01/33/75/564013375.db2.gz DOPYZGRAUWKPDW-NSHDSACASA-N 1 0 339.233 3.565 50 30 EHEARO C=C(Br)C[NH2+][C@@H](c1ccc(OC)cc1)C1CCOCC1 ZINC000096492488 563955692 /nfs/dbraw/zinc/95/56/92/563955692.db2.gz OBWANRPLEQLKMR-INIZCTEOSA-N 1 0 340.261 3.661 50 30 EHEARO C[C@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C2CC2)O1 ZINC000329896920 564001324 /nfs/dbraw/zinc/00/13/24/564001324.db2.gz CRQAKKFOYCZMGO-SJCJKPOMSA-N 1 0 347.846 3.689 50 30 EHEARO C[C@H](Cn1ccnc1)[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000047702616 564029657 /nfs/dbraw/zinc/02/96/57/564029657.db2.gz QCZHCBPCMQOWCB-QGZVFWFLSA-N 1 0 346.434 3.512 50 30 EHEARO N#Cc1cccc(C[NH2+]Cc2cccc(NC(=O)C3CCCC3)c2)c1 ZINC000048781374 564032153 /nfs/dbraw/zinc/03/21/53/564032153.db2.gz PSFPIPOAUAPFKZ-UHFFFAOYSA-N 1 0 333.435 3.977 50 30 EHEARO N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCC[NH+]1CCCCC1 ZINC000096346286 564146843 /nfs/dbraw/zinc/14/68/43/564146843.db2.gz AMXZVVRBMMDOHF-IRXDYDNUSA-N 1 0 336.439 3.715 50 30 EHEARO C[C@@H]([NH2+]Cc1ccccc1CN1CCCC1=O)c1ccc(C#N)cc1 ZINC000096436893 564148055 /nfs/dbraw/zinc/14/80/55/564148055.db2.gz WXBOIDHMLOGJJK-MRXNPFEDSA-N 1 0 333.435 3.531 50 30 EHEARO C[C@@H](c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1ccccc1F ZINC000008581852 564165845 /nfs/dbraw/zinc/16/58/45/564165845.db2.gz DMTRGIPSLXDRHX-AWEZNQCLSA-N 1 0 346.475 3.763 50 30 EHEARO CCN(CC[NH+]1CCCCCC1)Cc1ccc(C#CC(C)(C)O)s1 ZINC000055392800 214316715 /nfs/dbraw/zinc/31/67/15/214316715.db2.gz JJCFPZTWIJKBAW-UHFFFAOYSA-N 1 0 348.556 3.568 50 30 EHEARO COc1ccc(-c2nc(CC[NH2+]Cc3cccc(C#N)c3)co2)cc1 ZINC000078552586 202395650 /nfs/dbraw/zinc/39/56/50/202395650.db2.gz QGAABEZCXYPAED-UHFFFAOYSA-N 1 0 333.391 3.554 50 30 EHEARO N#Cc1c(N)nc(-c2ccc(Cl)c(Cl)c2)cc1[C@@H]1CCC[NH2+]C1 ZINC000071422462 203095226 /nfs/dbraw/zinc/09/52/26/203095226.db2.gz UZAQCCUWPJRFKD-LLVKDONJSA-N 1 0 347.249 3.976 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1C#N ZINC000072454475 203228475 /nfs/dbraw/zinc/22/84/75/203228475.db2.gz SWNOKUCASDONBF-INIZCTEOSA-N 1 0 333.439 3.636 50 30 EHEARO CCOc1cc(C[NH2+]Cc2cccc(C#N)c2)ccc1OC(F)F ZINC000048367630 204351676 /nfs/dbraw/zinc/35/16/76/204351676.db2.gz FOAHDXSUTJKUDF-UHFFFAOYSA-N 1 0 332.350 3.848 50 30 EHEARO Cc1ccc(C)c(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c1 ZINC000013777162 258056320 /nfs/dbraw/zinc/05/63/20/258056320.db2.gz XCNLTIHQBYYFKQ-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO C#Cc1ccc(C[NH2+][C@H](C)c2cnc(-c3ccncc3)nc2C)cc1 ZINC000020537818 518358418 /nfs/dbraw/zinc/35/84/18/518358418.db2.gz UMXRMBMUHYZIDJ-OAHLLOKOSA-N 1 0 328.419 3.679 50 30 EHEARO C=CCc1ccc(OCCOCC[NH+]2CCCCCC2)c(OC)c1 ZINC000004986297 519137001 /nfs/dbraw/zinc/13/70/01/519137001.db2.gz KCIWHJMDFZZIRR-UHFFFAOYSA-N 1 0 333.472 3.695 50 30 EHEARO C[C@@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc(Br)c1 ZINC000001668830 563401344 /nfs/dbraw/zinc/40/13/44/563401344.db2.gz CBPLGOMASLLAAE-JTQLQIEISA-N 1 0 325.613 3.834 50 30 EHEARO COc1ccccc1C(=O)C[n+]1c(C)n(C(F)F)c2ccccc21 ZINC000005571431 563540293 /nfs/dbraw/zinc/54/02/93/563540293.db2.gz AGWZUGJVIXZRSN-UHFFFAOYSA-N 1 0 331.342 3.524 50 30 EHEARO O=C1CC(c2ccc(F)cc2)CC(=O)C1[C@@H]1[NH2+]CCc2ccccc21 ZINC000018156858 563850070 /nfs/dbraw/zinc/85/00/70/563850070.db2.gz QYOVIQBZEFMAPV-YCRPNKLZSA-N 1 0 337.394 3.971 50 30 EHEARO CC[N@@H+]1CCC[C@H]1CNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000004625964 563935768 /nfs/dbraw/zinc/93/57/68/563935768.db2.gz CDOCZLNYCCDRBR-HNNXBMFYSA-N 1 0 333.439 3.564 50 30 EHEARO Cc1cc(C)cc(N(CCC#N)C(=O)C[N@@H+](C)[C@H](C)C(C)(C)C)c1 ZINC000057993741 563936268 /nfs/dbraw/zinc/93/62/68/563936268.db2.gz HQOVQQKRRVXHGY-QGZVFWFLSA-N 1 0 329.488 3.917 50 30 EHEARO CCOc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000011708793 563994164 /nfs/dbraw/zinc/99/41/64/563994164.db2.gz WEZOCWYHMKSSFQ-GJZGRUSLSA-N 1 0 337.423 3.635 50 30 EHEARO C[C@@H]1CCCC[N@@+]1(C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000245247799 564088634 /nfs/dbraw/zinc/08/86/34/564088634.db2.gz XLVCCVCBTANNBV-YKSBVNFPSA-N 1 0 334.483 3.945 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1cccs1 ZINC000054237178 564090928 /nfs/dbraw/zinc/09/09/28/564090928.db2.gz NAPSIYAILOTTFW-OAHLLOKOSA-N 1 0 338.436 3.990 50 30 EHEARO CC(C)c1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)N(C)C)o1 ZINC000238900806 564105629 /nfs/dbraw/zinc/10/56/29/564105629.db2.gz KCYDPAJCUBIULX-OAHLLOKOSA-N 1 0 334.370 3.663 50 30 EHEARO CC(C)(CCC#N)CNc1cccc(C[NH+]2CCC(CO)CC2)c1 ZINC000089761653 564113556 /nfs/dbraw/zinc/11/35/56/564113556.db2.gz MYFNKNZYDCJYQL-UHFFFAOYSA-N 1 0 329.488 3.633 50 30 EHEARO C[N@H+](CCC(C#N)(c1ccccc1)c1ccccc1)CC1CC(O)C1 ZINC000193128361 564118487 /nfs/dbraw/zinc/11/84/87/564118487.db2.gz RGSZCTCYJHPQBQ-UHFFFAOYSA-N 1 0 334.463 3.589 50 30 EHEARO C[C@@H]1CC(=NOC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C[N@@H+]1C ZINC000252624354 564123165 /nfs/dbraw/zinc/12/31/65/564123165.db2.gz PMCBESAVNONELO-VHSXEESVSA-N 1 0 329.227 3.866 50 30 EHEARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000426545272 564135063 /nfs/dbraw/zinc/13/50/63/564135063.db2.gz ZZAPZPFUQMSLRL-FQEVSTJZSA-N 1 0 347.462 3.782 50 30 EHEARO CN(C(=O)C[N@H+](C)[C@H]1CCCc2ccccc21)C1(C#N)CCCCC1 ZINC000008339516 564164598 /nfs/dbraw/zinc/16/45/98/564164598.db2.gz IIWXDYIPPZPCNX-IBGZPJMESA-N 1 0 339.483 3.681 50 30 EHEARO C[C@H](CC#N)[NH2+]C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000067407638 564165843 /nfs/dbraw/zinc/16/58/43/564165843.db2.gz QRSDRYNPAADPQI-GFCCVEGCSA-N 1 0 326.271 3.850 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)N(CC)Cc2cccc(Cl)c2)CC1 ZINC000069568370 564170586 /nfs/dbraw/zinc/17/05/86/564170586.db2.gz SUTHGUIOPHRFRF-UHFFFAOYSA-N 1 0 335.879 3.522 50 30 EHEARO CCc1ccc(C(=O)C=[N+]2CCn3cccc3C2c2ccccc2)cc1 ZINC000022014527 1017286901 /nfs/dbraw/zinc/28/69/01/1017286901.db2.gz XIMRJIUSVCFUKW-UHFFFAOYSA-N 1 0 343.450 3.797 50 30 EHEARO C[C@H](NC(=O)[C@@H]1CCC(=O)c2cccn21)[C@@H]1CCC[N@@H+](C2CCC2)C1 ZINC000329893968 1040782666 /nfs/dbraw/zinc/78/26/66/1040782666.db2.gz JVJPDIGGWGPURO-DAYGRLMNSA-N 1 0 343.471 3.615 50 30 EHEARO COc1ccc([C@@H]2CCC[N@@H+]2[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000024715978 202118970 /nfs/dbraw/zinc/11/89/70/202118970.db2.gz MWJNVGMFLSTTPX-YWZLYKJASA-N 1 0 349.434 3.731 50 30 EHEARO Cc1cc(N(CCC#N)C(=O)C[N@H+]2CCC[C@H](C)C2)ccc1Cl ZINC000032855963 202238574 /nfs/dbraw/zinc/23/85/74/202238574.db2.gz WZXHHCMNDIZMSQ-AWEZNQCLSA-N 1 0 333.863 3.627 50 30 EHEARO O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc(C(F)(F)F)c1 ZINC000005902448 201667310 /nfs/dbraw/zinc/66/73/10/201667310.db2.gz KDMIFSOTGMJRHC-UHFFFAOYSA-N 1 0 343.328 3.938 50 30 EHEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCCC[C@H]2c2ccccn2)cc1 ZINC000244641193 243051188 /nfs/dbraw/zinc/05/11/88/243051188.db2.gz GLCATYRSZSPWPR-FQEVSTJZSA-N 1 0 348.450 3.899 50 30 EHEARO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+]Cc1ccc(C#N)cc1 ZINC000048340897 204347017 /nfs/dbraw/zinc/34/70/17/204347017.db2.gz PHTGGORMUVETLH-UHFFFAOYSA-N 1 0 330.435 3.710 50 30 EHEARO C=CCc1cccc(Cl)c1OCCCC[NH+]1CCN(CC)CC1 ZINC000020390526 519142581 /nfs/dbraw/zinc/14/25/81/519142581.db2.gz VFFQKBADGQJMBX-UHFFFAOYSA-N 1 0 336.907 3.865 50 30 EHEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000017252241 523593830 /nfs/dbraw/zinc/59/38/30/523593830.db2.gz XOBQBVSOPVZZHU-UHFFFAOYSA-N 1 0 347.438 3.589 50 30 EHEARO CCc1ccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000017250519 523879161 /nfs/dbraw/zinc/87/91/61/523879161.db2.gz OYVYSLSJICETMZ-UHFFFAOYSA-N 1 0 349.429 3.973 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@H](c2ccc(C)o2)[NH+]2CCCC2)c1 ZINC000072230589 563877260 /nfs/dbraw/zinc/87/72/60/563877260.db2.gz PBYSZPHEOTXPSZ-GOSISDBHSA-N 1 0 337.423 3.528 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccccc1F ZINC000004786027 563974519 /nfs/dbraw/zinc/97/45/19/563974519.db2.gz SMGBVEFRSSVHRG-KVMVOAJRSA-N 1 0 340.489 3.993 50 30 EHEARO C[NH+](C)[C@H](CNC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000048374678 564031706 /nfs/dbraw/zinc/03/17/06/564031706.db2.gz MFZZPSXWVPGQMX-CQSZACIVSA-N 1 0 348.859 3.698 50 30 EHEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCC[C@@H]2c2ccsc2)cc1 ZINC000052803852 564061634 /nfs/dbraw/zinc/06/16/34/564061634.db2.gz GCDDJLYPJKKXRX-QGZVFWFLSA-N 1 0 325.437 3.785 50 30 EHEARO C[C@H](CCN(C)Cc1ccc(C#N)cc1)[N@H+](C)Cc1ccc(C#N)cc1 ZINC000084637218 564069270 /nfs/dbraw/zinc/06/92/70/564069270.db2.gz AWXFROAKMFJZPY-GOSISDBHSA-N 1 0 346.478 3.772 50 30 EHEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc2ccccc2c1 ZINC000328579851 564076599 /nfs/dbraw/zinc/07/65/99/564076599.db2.gz DFCXDWLLODHSFA-ZZEZOPTASA-N 1 0 331.420 3.546 50 30 EHEARO COc1ccc(C[NH2+]Cc2ccc(OC)c(OCCCC#N)c2)cc1 ZINC000064613321 564094532 /nfs/dbraw/zinc/09/45/32/564094532.db2.gz YNMKMMBXQULSES-UHFFFAOYSA-N 1 0 340.423 3.676 50 30 EHEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC[C@H]2C2CCCCC2)CC1 ZINC000170621973 564110245 /nfs/dbraw/zinc/11/02/45/564110245.db2.gz HWIMVSYQNHRYRF-IBGZPJMESA-N 1 0 333.520 3.781 50 30 EHEARO COc1ccc([C@@H](C[NH+]2CCCC2)Nc2cccc(F)c2C#N)cc1 ZINC000095468669 564141207 /nfs/dbraw/zinc/14/12/07/564141207.db2.gz QCLYSEGWHHKYDJ-HXUWFJFHSA-N 1 0 339.414 3.955 50 30 EHEARO CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C ZINC000004170452 564160984 /nfs/dbraw/zinc/16/09/84/564160984.db2.gz UKEUXHLCEMUBJT-UHFFFAOYSA-N 1 0 349.482 3.984 50 30 EHEARO C[N@H+](CCC(=O)Nc1sccc1C#N)Cc1ccc(Cl)s1 ZINC000008985035 564168449 /nfs/dbraw/zinc/16/84/49/564168449.db2.gz MQZUPWCUJJQIBG-UHFFFAOYSA-N 1 0 339.873 3.795 50 30 EHEARO Cn1ccnc1[C@@H](Nc1ncc(C#N)cc1Cl)c1ccc(F)cc1 ZINC000069328035 564168824 /nfs/dbraw/zinc/16/88/24/564168824.db2.gz DYQWPCJWQJRWMF-HNNXBMFYSA-N 1 0 341.777 3.681 50 30 EHEARO CC[C@H](C)NC(=[NH2+])NCc1ccc(-c2ccc3c(c2)CCCO3)cc1 ZINC000058356446 1037851653 /nfs/dbraw/zinc/85/16/53/1037851653.db2.gz UPPFSKLULYWPEC-HNNXBMFYSA-N 1 0 337.467 3.881 50 30 EHEARO C=CCn1cc(C[NH2+][C@H]2CC(C)(C)Oc3ccc(OC)cc32)c(C)n1 ZINC000055245220 214295757 /nfs/dbraw/zinc/29/57/57/214295757.db2.gz PJQNSEFQZUACPA-SFHVURJKSA-N 1 0 341.455 3.778 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000022108071 202079614 /nfs/dbraw/zinc/07/96/14/202079614.db2.gz PMCBESAVNONELO-YDJCQHIWSA-N 1 0 329.227 3.866 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2ccco2)nc1C#N)c1cccs1 ZINC000027793406 202160434 /nfs/dbraw/zinc/16/04/34/202160434.db2.gz RJXKKHTYJKKGTQ-GFCCVEGCSA-N 1 0 328.397 3.583 50 30 EHEARO Cc1cc(N(CCC#N)C(=O)C[N@H+]2CCC[C@@H](C)C2)ccc1Cl ZINC000032855962 202239012 /nfs/dbraw/zinc/23/90/12/202239012.db2.gz WZXHHCMNDIZMSQ-CQSZACIVSA-N 1 0 333.863 3.627 50 30 EHEARO CCSc1ccccc1C(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164490 202377090 /nfs/dbraw/zinc/37/70/90/202377090.db2.gz DSJHDEQKIRMWME-UHFFFAOYSA-N 1 0 332.513 3.651 50 30 EHEARO Cc1cc2c(cc1C[NH+]1CCC(C#N)(c3ccccc3)CC1)OCO2 ZINC000216514475 241198941 /nfs/dbraw/zinc/19/89/41/241198941.db2.gz VUSXASYXKZPDPY-UHFFFAOYSA-N 1 0 334.419 3.781 50 30 EHEARO Cc1nc(-c2ccccc2)sc1C(=O)C=CNc1ccc[n+](C)c1 ZINC000006187274 201675328 /nfs/dbraw/zinc/67/53/28/201675328.db2.gz QTEQCOCOZNDURS-UHFFFAOYSA-O 1 0 336.440 3.752 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@H](c3nc4c(cccc4C)[nH]3)C2)cc(C#N)n1C ZINC000072167337 203178795 /nfs/dbraw/zinc/17/87/95/203178795.db2.gz HBRSLYGYXGOYJG-INIZCTEOSA-N 1 0 347.466 3.770 50 30 EHEARO C=CCCC(=O)N(C)C[C@H]1CCC[N@H+](CCc2ccccc2C)C1 ZINC000012836433 258017180 /nfs/dbraw/zinc/01/71/80/258017180.db2.gz PBJPHBFTVWLOJN-LJQANCHMSA-N 1 0 328.500 3.674 50 30 EHEARO C/[NH+]=C1\SCCN1CCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005372457 518573063 /nfs/dbraw/zinc/57/30/63/518573063.db2.gz FQUHMZXIXUWGGV-VBKFSLOCSA-N 1 0 348.255 3.577 50 30 EHEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000036103564 518717881 /nfs/dbraw/zinc/71/78/81/518717881.db2.gz CMSQABHNGDRDQI-LJQANCHMSA-N 1 0 339.435 3.745 50 30 EHEARO CCOc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000017252673 520889523 /nfs/dbraw/zinc/88/95/23/520889523.db2.gz ADXSCLIHHIJEAS-UHFFFAOYSA-N 1 0 347.438 3.670 50 30 EHEARO Cc1ccc(CC(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc1 ZINC000004978495 524278908 /nfs/dbraw/zinc/27/89/08/524278908.db2.gz DVNCJGNQQQSNNA-UHFFFAOYSA-N 1 0 332.403 3.749 50 30 EHEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1 ZINC000004685105 563507689 /nfs/dbraw/zinc/50/76/89/563507689.db2.gz MXWMURAWIXCINV-UHFFFAOYSA-N 1 0 329.208 3.727 50 30 EHEARO C[C@@H]1CCC[C@H]2CCC[N@H+](CC(=O)N(C)C3(C#N)CCCCC3)[C@H]12 ZINC000058086845 563937331 /nfs/dbraw/zinc/93/73/31/563937331.db2.gz YBPVBGBMLRPWKS-ZIFCJYIRSA-N 1 0 331.504 3.572 50 30 EHEARO C#CCC[NH+]1CCC(NC(=O)c2sc3ccccc3c2Cl)CC1 ZINC000072293047 564063813 /nfs/dbraw/zinc/06/38/13/564063813.db2.gz SIXHCLAQDPGTDI-UHFFFAOYSA-N 1 0 346.883 3.772 50 30 EHEARO C=CCc1ccc(OCCCC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000013153564 564073759 /nfs/dbraw/zinc/07/37/59/564073759.db2.gz UBKHTBJCEMMMIX-CALCHBBNSA-N 1 0 333.472 3.692 50 30 EHEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc2ccccc2c1 ZINC000328579850 564076598 /nfs/dbraw/zinc/07/65/98/564076598.db2.gz DFCXDWLLODHSFA-CZIZESTLSA-N 1 0 331.420 3.546 50 30 EHEARO COc1ccc(C[N@H+](C)Cc2cccc(C#N)c2)cc1OC(F)F ZINC000026452921 564082247 /nfs/dbraw/zinc/08/22/47/564082247.db2.gz KZOCINJUKCREFV-UHFFFAOYSA-N 1 0 332.350 3.800 50 30 EHEARO C[C@H](N[C@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943171 564084252 /nfs/dbraw/zinc/08/42/52/564084252.db2.gz VEKXEBSGNVUOIR-QFYYESIMSA-N 1 0 348.233 3.742 50 30 EHEARO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@@]2(CC=CCC2)C1 ZINC000170626899 564110541 /nfs/dbraw/zinc/11/05/41/564110541.db2.gz FIIWAEDRJKLCTF-HKUYNNGSSA-N 1 0 329.488 3.540 50 30 EHEARO CC(=O)c1ccc(C#N)cc1NC[C@H](c1ccc(F)cc1)[NH+](C)C ZINC000095469191 564141173 /nfs/dbraw/zinc/14/11/73/564141173.db2.gz GHIRAGSJOBRQJL-LJQANCHMSA-N 1 0 325.387 3.615 50 30 EHEARO CCO[C@@H]1C[C@H]([NH2+][C@@H](CCC#N)c2ccc(OC)cc2)C12CCC2 ZINC000095940795 564142008 /nfs/dbraw/zinc/14/20/08/564142008.db2.gz RVSALFWBQWURFO-GBESFXJTSA-N 1 0 328.456 3.977 50 30 EHEARO C[C@H](NC(=O)c1ccc(C#N)cc1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000003265069 564156736 /nfs/dbraw/zinc/15/67/36/564156736.db2.gz WIXQFDTXWYPDSE-KBXCAEBGSA-N 1 0 339.464 3.575 50 30 EHEARO N#Cc1ccccc1NC(=O)CC[N@H+](Cc1ccco1)C1CCCC1 ZINC000058161163 564157858 /nfs/dbraw/zinc/15/78/58/564157858.db2.gz QXCQWIJSWBKGPA-UHFFFAOYSA-N 1 0 337.423 3.925 50 30 EHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1ccsc1 ZINC000072238614 203184155 /nfs/dbraw/zinc/18/41/55/203184155.db2.gz YAGQAPYQAQVHSY-ZDUSSCGKSA-N 1 0 328.397 3.583 50 30 EHEARO C=C(C)C[N@@H+](C)Cc1ccc(C(=O)Nc2c(C)cccc2CO)cc1 ZINC000065407945 258011946 /nfs/dbraw/zinc/01/19/46/258011946.db2.gz LVZKQXHNVBWLRM-UHFFFAOYSA-N 1 0 338.451 3.748 50 30 EHEARO CC(C)[NH+](CC#CCNC(=O)Cc1cccc2ccccc21)C(C)C ZINC000075164479 519635412 /nfs/dbraw/zinc/63/54/12/519635412.db2.gz NEMOYAFRDOIZRT-UHFFFAOYSA-N 1 0 336.479 3.621 50 30 EHEARO CC[N@H+](CCOc1c(C)cccc1C)Cc1ccc(C#CCO)s1 ZINC000055118781 521147865 /nfs/dbraw/zinc/14/78/65/521147865.db2.gz QVQJEUNPIVKCNF-UHFFFAOYSA-N 1 0 343.492 3.610 50 30 EHEARO CCC[C@@H](NC(=[NH2+])Nc1ccc2c(c1)OCCCO2)c1ccccn1 ZINC000071908657 563569556 /nfs/dbraw/zinc/56/95/56/563569556.db2.gz LPQVWGDNYFOISJ-MRXNPFEDSA-N 1 0 340.427 3.511 50 30 EHEARO Cc1cc(C#N)ccc1-c1ccc(C(=O)NCC[C@@H]2CCC[N@H+]2C)cc1 ZINC000584901510 563967509 /nfs/dbraw/zinc/96/75/09/563967509.db2.gz DYWPLOVSKLGJAJ-FQEVSTJZSA-N 1 0 347.462 3.748 50 30 EHEARO C=CCC[C@H](C[N@@H+](C)Cc1cnccn1)Oc1ccnc2ccccc21 ZINC000072474121 564063858 /nfs/dbraw/zinc/06/38/58/564063858.db2.gz CCHYLICFKZYRSL-GOSISDBHSA-N 1 0 348.450 3.870 50 30 EHEARO CCCC[NH+](CCC#C[C@@H]1C[C@@H](COCCC)OC1=O)CCCC ZINC000075279570 564081450 /nfs/dbraw/zinc/08/14/50/564081450.db2.gz NJVNPJGDEHBPNO-MOPGFXCFSA-N 1 0 337.504 3.640 50 30 EHEARO N#Cc1csc(CNc2cccc(C[NH+]3CCSCC3)c2)c1 ZINC000089780582 564113713 /nfs/dbraw/zinc/11/37/13/564113713.db2.gz GCVLCMUZNJWEDV-UHFFFAOYSA-N 1 0 329.494 3.781 50 30 EHEARO Cc1c/c(=[NH+]\c2ccc(N(C)C)cc2)n2c3ccccc3[nH]c2c1C#N ZINC000013282605 564136161 /nfs/dbraw/zinc/13/61/61/564136161.db2.gz USJBRBKHPHNFCR-BSYVCWPDSA-N 1 0 341.418 3.899 50 30 EHEARO C[C@@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)[C@@H](C)C1CC1 ZINC000095953660 564142433 /nfs/dbraw/zinc/14/24/33/564142433.db2.gz FIXGIMLGMNQNGK-KBPBESRZSA-N 1 0 331.485 3.750 50 30 EHEARO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCC[NH+]1CCCCC1 ZINC000096346290 564146852 /nfs/dbraw/zinc/14/68/52/564146852.db2.gz AMXZVVRBMMDOHF-DLBZAZTESA-N 1 0 336.439 3.715 50 30 EHEARO C[C@H](CNc1oc(-c2cccc(F)c2)nc1C#N)[NH+]1CCCCC1 ZINC000096346189 564146869 /nfs/dbraw/zinc/14/68/69/564146869.db2.gz ZULBKIZQYHMRFK-CYBMUJFWSA-N 1 0 328.391 3.639 50 30 EHEARO C[NH+](C)CCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000004115346 564160634 /nfs/dbraw/zinc/16/06/34/564160634.db2.gz AQAYDLSNOYFBGT-UHFFFAOYSA-N 1 0 347.466 3.602 50 30 EHEARO CCC(C)(C)[NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008394558 564165074 /nfs/dbraw/zinc/16/50/74/564165074.db2.gz WUWKKPTVJFPYTA-UHFFFAOYSA-N 1 0 333.501 3.995 50 30 EHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H]1Cc1ccccc1 ZINC000025440719 202131541 /nfs/dbraw/zinc/13/15/41/202131541.db2.gz ICQJLLGDWIOSKM-QGZVFWFLSA-N 1 0 339.464 3.655 50 30 EHEARO Cc1c(NC[C@H](c2cccs2)[NH+](C)C)cc(C#N)cc1[N+](=O)[O-] ZINC000042110183 202490638 /nfs/dbraw/zinc/49/06/38/202490638.db2.gz MGQPWRICQGSIAO-OAHLLOKOSA-N 1 0 330.413 3.551 50 30 EHEARO Cc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc12 ZINC000003362861 205656618 /nfs/dbraw/zinc/65/66/18/205656618.db2.gz DYTOZMHTMYIOME-UHFFFAOYSA-O 1 0 343.353 3.676 50 30 EHEARO C[C@@H]([NH2+]C1CCN(c2ccc(C#N)cn2)CC1)[C@@H](C)c1ccccc1 ZINC000095421714 218364205 /nfs/dbraw/zinc/36/42/05/218364205.db2.gz UKYQHMYNUOYKAO-IAGOWNOFSA-N 1 0 334.467 3.704 50 30 EHEARO Cn1ncc2c1C[C@H](C(=O)NC(C)(C)CC[NH+]1CCCCCC1)CC2 ZINC000328588082 527580080 /nfs/dbraw/zinc/58/00/80/527580080.db2.gz REPWDRWLLXCYFS-MRXNPFEDSA-N 1 0 346.519 3.526 50 30 EHEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000003123053 563472747 /nfs/dbraw/zinc/47/27/47/563472747.db2.gz SQCLSJLVHRSHEW-UHFFFAOYSA-N 1 0 336.798 3.741 50 30 EHEARO CCOC(=O)C[n+]1cc(-c2ccc3ccccc3n2)cc2ccccc21 ZINC000004062564 563492887 /nfs/dbraw/zinc/49/28/87/563492887.db2.gz ZWMMDFFAURRVNU-UHFFFAOYSA-N 1 0 343.406 3.906 50 30 EHEARO N#Cc1ccc(NC(=O)CC[NH2+][C@@H]2CCC[C@H]2Cc2ccccc2)cc1 ZINC000097105368 563967684 /nfs/dbraw/zinc/96/76/84/563967684.db2.gz PRJVSICTQSGEFS-PZJWPPBQSA-N 1 0 347.462 3.888 50 30 EHEARO C[C@@H](NC(=[NH2+])NCc1nccs1)c1ccc(Cl)cc1Cl ZINC000170907304 564000844 /nfs/dbraw/zinc/00/08/44/564000844.db2.gz LVKZMGCRFAEDRY-MRVPVSSYSA-N 1 0 329.256 3.615 50 30 EHEARO N#Cc1ccsc1NC(=O)CC[N@H+](Cc1ccco1)C1CCCC1 ZINC000053139715 564066963 /nfs/dbraw/zinc/06/69/63/564066963.db2.gz DPQSBCONPXDEMI-UHFFFAOYSA-N 1 0 343.452 3.986 50 30 EHEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000006393801 564085483 /nfs/dbraw/zinc/08/54/83/564085483.db2.gz HQNABPKGUHSYQR-UHFFFAOYSA-N 1 0 333.455 3.822 50 30 EHEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+]1CCC[C@H]1c1cccs1 ZINC000252444464 564118446 /nfs/dbraw/zinc/11/84/46/564118446.db2.gz GZIGGMKMSKTHPD-BBRMVZONSA-N 1 0 325.437 3.784 50 30 EHEARO COc1ccc([C@H](C[NH+]2CCCC2)Nc2cccc(F)c2C#N)cc1 ZINC000095468670 564141178 /nfs/dbraw/zinc/14/11/78/564141178.db2.gz QCLYSEGWHHKYDJ-FQEVSTJZSA-N 1 0 339.414 3.955 50 30 EHEARO C=CCN(C)C(=O)NC[C@@H]1CCC[N@H+](C)[C@H]1c1cccc(Cl)c1 ZINC000230476055 564155974 /nfs/dbraw/zinc/15/59/74/564155974.db2.gz QZFDAUGRYHUDJB-RDJZCZTQSA-N 1 0 335.879 3.550 50 30 EHEARO N#Cc1ccc(C[N@@H+]2CCCCCNC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000257181377 1034809464 /nfs/dbraw/zinc/80/94/64/1034809464.db2.gz NCEOILPEIQYPGM-OAQYLSRUSA-N 1 0 347.462 3.792 50 30 EHEARO CC[N@@H+]1CCC[C@@H]1CNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000004625963 210235672 /nfs/dbraw/zinc/23/56/72/210235672.db2.gz CDOCZLNYCCDRBR-OAHLLOKOSA-N 1 0 333.439 3.564 50 30 EHEARO CCCC[NH+](CC#CC[C@H]1C[C@H](COCCC)OC1=O)CCCC ZINC000004132535 210128233 /nfs/dbraw/zinc/12/82/33/210128233.db2.gz OYSUYIZQIXLHMA-RBUKOAKNSA-N 1 0 337.504 3.640 50 30 EHEARO COc1ccc(-c2cc(C3CCC3)nc(N)c2C#N)cc1C[NH+](C)C ZINC000067677114 215182169 /nfs/dbraw/zinc/18/21/69/215182169.db2.gz HAXIFGMTLXAWSF-UHFFFAOYSA-N 1 0 336.439 3.540 50 30 EHEARO N#Cc1ccc(OCC[NH+]2CCC(OCc3ccccc3)CC2)cc1 ZINC000040018033 213251881 /nfs/dbraw/zinc/25/18/81/213251881.db2.gz NYLUTGADAZMNSI-UHFFFAOYSA-N 1 0 336.435 3.618 50 30 EHEARO N#Cc1ccccc1-c1cccc(C(=O)NCCCC[NH+]2CCCC2)c1 ZINC000426383705 257969869 /nfs/dbraw/zinc/96/98/69/257969869.db2.gz BHWALWSWZOOORM-UHFFFAOYSA-N 1 0 347.462 3.831 50 30 EHEARO C=CCCC(=O)N1CC[C@@H](C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000012298395 258017345 /nfs/dbraw/zinc/01/73/45/258017345.db2.gz CCUCTMPGDYOVKC-OAQYLSRUSA-N 1 0 340.511 3.756 50 30 EHEARO Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1C ZINC000016975317 526052340 /nfs/dbraw/zinc/05/23/40/526052340.db2.gz WUUCPBZAALGNND-UHFFFAOYSA-N 1 0 331.439 3.889 50 30 EHEARO C[N+](=O)Cc1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1O ZINC000005621392 563543367 /nfs/dbraw/zinc/54/33/67/563543367.db2.gz YIKIWZGLXXHQJC-QGMBQPNBSA-N 1 0 326.179 3.554 50 30 EHEARO N#Cc1cccc(NC(=O)N2CCC[N@H+](CC3CCCCC3)CC2)c1 ZINC000048343162 564031224 /nfs/dbraw/zinc/03/12/24/564031224.db2.gz WXOIVKSMUQLTMC-UHFFFAOYSA-N 1 0 340.471 3.678 50 30 EHEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC)c1ccnc2ccc(OC)cc21 ZINC000074348277 564032001 /nfs/dbraw/zinc/03/20/01/564032001.db2.gz QSOFUNXFUMLXCR-CALQCPNCSA-N 1 0 338.451 3.827 50 30 EHEARO CCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H](N)C(=O)OCC ZINC000070665584 564086177 /nfs/dbraw/zinc/08/61/77/564086177.db2.gz WZRJKGVNIBBKQA-MSOLQXFVSA-N 1 0 335.444 3.522 50 30 biogenic EHEARO CC(=O)c1ccc(C#N)c(NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000095467672 564141154 /nfs/dbraw/zinc/14/11/54/564141154.db2.gz GZXRKPDNWKMTRT-UHFFFAOYSA-N 1 0 333.435 3.837 50 30 EHEARO C[C@@H](c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1cccc(F)c1 ZINC000008580313 564165838 /nfs/dbraw/zinc/16/58/38/564165838.db2.gz CQEBDJKIWNUQBK-AWEZNQCLSA-N 1 0 346.475 3.763 50 30 EHEARO CC(=O)N(C)C1CC[NH+](Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000069623967 564171001 /nfs/dbraw/zinc/17/10/01/564171001.db2.gz NKWIUOJKSKSMBI-UHFFFAOYSA-N 1 0 347.462 3.668 50 30 EHEARO CC[N@H+](CCC(=O)Nc1ccccc1)Cc1ccc(C#N)cc1F ZINC000052824879 214149408 /nfs/dbraw/zinc/14/94/08/214149408.db2.gz LYYQTHDSEGDCIK-UHFFFAOYSA-N 1 0 325.387 3.548 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N\OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004472695 210197350 /nfs/dbraw/zinc/19/73/50/210197350.db2.gz PMCBESAVNONELO-LCWMGDKPSA-N 1 0 329.227 3.866 50 30 EHEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003416595 210032517 /nfs/dbraw/zinc/03/25/17/210032517.db2.gz CQSZRWLIWGLSJM-KRWDZBQOSA-N 1 0 347.462 3.840 50 30 EHEARO CC(C)c1cc(-c2ccccc2OCCC[NH+](C)C)c(C#N)c(N)n1 ZINC000067855902 215233828 /nfs/dbraw/zinc/23/38/28/215233828.db2.gz JQAAKRIXJNDLRK-UHFFFAOYSA-N 1 0 338.455 3.656 50 30 EHEARO Oc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1 ZINC000019773214 212064748 /nfs/dbraw/zinc/06/47/48/212064748.db2.gz HFYHXGPEAQCWAB-XQNSMLJCSA-N 1 0 345.446 3.697 50 30 EHEARO COc1cccc(/C=N/C2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000049943447 525771232 /nfs/dbraw/zinc/77/12/32/525771232.db2.gz GGLDJGOCUBPSEY-PXLXIMEGSA-N 1 0 338.451 3.787 50 30 EHEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccco1 ZINC000013113673 563688216 /nfs/dbraw/zinc/68/82/16/563688216.db2.gz KQTCGRICYMNKIZ-OQKWZONESA-N 1 0 333.435 3.975 50 30 EHEARO NC(=NOCc1ccccc1F)c1ccccc1C[NH+]1CCCCC1 ZINC000060197298 563854345 /nfs/dbraw/zinc/85/43/45/563854345.db2.gz XZFBZTQSUKDKIO-UHFFFAOYSA-N 1 0 341.430 3.649 50 30 EHEARO N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000005698993 564019318 /nfs/dbraw/zinc/01/93/18/564019318.db2.gz YYGRZOLUVMUZFF-KRWDZBQOSA-N 1 0 340.383 3.699 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]2c2cccc3ccccc32)CC1 ZINC000058299479 564065316 /nfs/dbraw/zinc/06/53/16/564065316.db2.gz BRKSBWHFTYGOPC-JOCHJYFZSA-N 1 0 346.474 3.849 50 30 EHEARO Cc1cn2c(n1)[C@H](C[NH2+]Cc1cccc(OCCCC#N)c1)CCC2 ZINC000084257795 564067569 /nfs/dbraw/zinc/06/75/69/564067569.db2.gz PZXYUIIBWGZWSR-SFHVURJKSA-N 1 0 338.455 3.541 50 30 EHEARO CC(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCCCCC1 ZINC000012781170 564069981 /nfs/dbraw/zinc/06/99/81/564069981.db2.gz BTGMAQSQRUHZJB-GOSISDBHSA-N 1 0 330.432 3.779 50 30 EHEARO C[NH+](C)[C@@H](CNC(=O)c1cccc(C#N)c1)c1csc2ccccc21 ZINC000575622439 564083887 /nfs/dbraw/zinc/08/38/87/564083887.db2.gz YTPQTLGQJRKZRX-SFHVURJKSA-N 1 0 349.459 3.806 50 30 EHEARO COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3C(C)(C)C)cc1C#N ZINC000076042773 564114745 /nfs/dbraw/zinc/11/47/45/564114745.db2.gz AFGWYVRYETVCTL-KRWDZBQOSA-N 1 0 338.455 3.686 50 30 EHEARO CC[NH+](CC)Cc1cc(CN2CCC[C@@](C)(C#N)C2)ccc1OC ZINC000670438308 564157468 /nfs/dbraw/zinc/15/74/68/564157468.db2.gz ISCWVTNTDBGXPM-FQEVSTJZSA-N 1 0 329.488 3.663 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@H](C)C/C1=N/OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000022108065 1017692487 /nfs/dbraw/zinc/69/24/87/1017692487.db2.gz PMCBESAVNONELO-UCXQEBQRSA-N 1 0 329.227 3.866 50 30 EHEARO C=C(Cl)CN1CCC(N(CCC)C(=O)c2cccs2)CC1 ZINC000132081893 1129061217 /nfs/dbraw/zinc/06/12/17/1129061217.db2.gz USLDENZIOQIUSG-UHFFFAOYSA-N 1 0 326.893 3.817 50 30 EHEARO C=CCn1cc(C[N@@H+]2CCC[C@H](c3nc4c(cccc4C)[nH]3)C2)c(C)n1 ZINC000055270408 214299577 /nfs/dbraw/zinc/29/95/77/214299577.db2.gz WMGMTYYTHWDFIF-KRWDZBQOSA-N 1 0 349.482 3.942 50 30 EHEARO CCCCCCCCCCCCCCCC[NH2+]C(CO)(CO)CO ZINC000097996983 219066614 /nfs/dbraw/zinc/06/66/14/219066614.db2.gz ZXXNITCZQHAWAE-UHFFFAOYSA-N 1 0 345.568 3.773 50 30 EHEARO CC(C)(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 ZINC000004542504 210217744 /nfs/dbraw/zinc/21/77/44/210217744.db2.gz SFMIEMSUOZZMHX-UHFFFAOYSA-N 1 0 333.249 3.917 50 30 EHEARO N#Cc1c(Cl)nsc1N[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000076685463 216804462 /nfs/dbraw/zinc/80/44/62/216804462.db2.gz XGGWTLLXHUJKLV-CYBMUJFWSA-N 1 0 332.860 3.745 50 30 EHEARO Cc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)o1 ZINC000019773332 212064383 /nfs/dbraw/zinc/06/43/83/212064383.db2.gz GCAHYSLVENLHEM-PXLXIMEGSA-N 1 0 333.435 3.893 50 30 EHEARO C=CC[N@@H+](CC(=O)N[C@H](c1ccc(OC)cc1)C(C)C)C1CCCC1 ZINC000048311139 258015537 /nfs/dbraw/zinc/01/55/37/258015537.db2.gz QQGRIUJXJRGZDZ-NRFANRHFSA-N 1 0 344.499 3.939 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@H](C)c2cccc(Cl)c2)CC1 ZINC000072270228 563895650 /nfs/dbraw/zinc/89/56/50/563895650.db2.gz XLBLKOHIBLADJG-CQSZACIVSA-N 1 0 335.879 3.693 50 30 EHEARO Cc1c(C[NH+]2CCSCC2)cccc1NC(=O)C1(C#N)CCCC1 ZINC000058377873 563944172 /nfs/dbraw/zinc/94/41/72/563944172.db2.gz URYVGHPABMZPQP-UHFFFAOYSA-N 1 0 343.496 3.566 50 30 EHEARO COc1ccc(C[NH2+][C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)nn1 ZINC000408515963 563993042 /nfs/dbraw/zinc/99/30/42/563993042.db2.gz CBNDLASWCQGSLM-OAHLLOKOSA-N 1 0 344.418 3.875 50 30 EHEARO CCOc1c(Cl)cc(C[NH2+]Cc2cccc(C#N)c2)cc1OC ZINC000048775986 564032139 /nfs/dbraw/zinc/03/21/39/564032139.db2.gz WGBOQOVEQCNVAH-UHFFFAOYSA-N 1 0 330.815 3.909 50 30 EHEARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000001801712 564057786 /nfs/dbraw/zinc/05/77/86/564057786.db2.gz YGZWCIICVQITSL-UHFFFAOYSA-N 1 0 345.512 3.949 50 30 EHEARO C=CCN(C)C(=O)NC[C@H]1CCC[N@H+](C)[C@@H]1c1cccc(Cl)c1 ZINC000195571324 564123894 /nfs/dbraw/zinc/12/38/94/564123894.db2.gz QZFDAUGRYHUDJB-NVXWUHKLSA-N 1 0 335.879 3.550 50 30 EHEARO N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@H]2CCCC[C@H]21 ZINC000230113807 564154598 /nfs/dbraw/zinc/15/45/98/564154598.db2.gz MZOSAABZAPMSDI-GDBMZVCRSA-N 1 0 329.469 3.505 50 30 EHEARO C[NH+](C)CC1CCN(C(=O)c2ccccc2-c2ccccc2C#N)CC1 ZINC000069873841 564172648 /nfs/dbraw/zinc/17/26/48/564172648.db2.gz XPDYTLPBBOJZEI-UHFFFAOYSA-N 1 0 347.462 3.639 50 30 EHEARO CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1 ZINC000004671191 210243072 /nfs/dbraw/zinc/24/30/72/210243072.db2.gz LBUHIHYKAGUWTC-UHFFFAOYSA-N 1 0 340.830 3.935 50 30 EHEARO C=C1C[C@H](c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc2)O[C@@H](C)C1 ZINC000004024183 210100974 /nfs/dbraw/zinc/10/09/74/210100974.db2.gz NHCUSKSOSKGMKT-FBBABVLZSA-N 1 0 345.483 3.708 50 30 biogenic EHEARO Cc1c(C[N@@H+]2CCC[C@H](C(=O)CCc3ccccc3)C2)cc(C#N)n1C ZINC000072411280 216203479 /nfs/dbraw/zinc/20/34/79/216203479.db2.gz GPJDQJZMVWJHTL-IBGZPJMESA-N 1 0 349.478 3.619 50 30 EHEARO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@]2(CC=CCC2)C1 ZINC000230212459 242249181 /nfs/dbraw/zinc/24/91/81/242249181.db2.gz FIIWAEDRJKLCTF-IEBWSBKVSA-N 1 0 329.488 3.540 50 30 EHEARO C[N@@H+]1CCc2nc(SCc3cccc(Cl)c3)c(C#N)cc2C1 ZINC000019852750 212076568 /nfs/dbraw/zinc/07/65/68/212076568.db2.gz GRXYAXNYJQHVIY-UHFFFAOYSA-N 1 0 329.856 3.887 50 30 EHEARO CCOc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000011708805 211240112 /nfs/dbraw/zinc/24/01/12/211240112.db2.gz WEZOCWYHMKSSFQ-HUUCEWRRSA-N 1 0 337.423 3.635 50 30 EHEARO N#Cc1ccccc1C[NH+]1CCC(c2nccn2CC2CCC2)CC1 ZINC000091664234 218042782 /nfs/dbraw/zinc/04/27/82/218042782.db2.gz HNBGVZSOGHJFAO-UHFFFAOYSA-N 1 0 334.467 3.934 50 30 EHEARO CC[C@@H](CC#N)NCC(=O)Nc1ccc(Br)cc1Cl ZINC000328597601 258042612 /nfs/dbraw/zinc/04/26/12/258042612.db2.gz HYKWVQIESUHYMP-JTQLQIEISA-N 1 0 344.640 3.972 50 30 EHEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cc(OC)cc(OC)c1 ZINC000036095148 518711984 /nfs/dbraw/zinc/71/19/84/518711984.db2.gz IRVMIROHBPAEEE-GOSISDBHSA-N 1 0 335.488 3.879 50 30 EHEARO C=CCn1cc(C[NH2+]CCCc2nc3c(ccc(C)c3C)[nH]2)c(C)n1 ZINC000055282962 519280598 /nfs/dbraw/zinc/28/05/98/519280598.db2.gz HZJPCNWMBNMTMB-UHFFFAOYSA-N 1 0 337.471 3.593 50 30 EHEARO CCCOC(=O)C[n+]1c(CCc2ccccc2)sc2ccccc21 ZINC000005591244 520214694 /nfs/dbraw/zinc/21/46/94/520214694.db2.gz XNEIWTJXCMTVQL-UHFFFAOYSA-N 1 0 340.468 3.927 50 30 EHEARO CCc1ccccc1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000017206306 521880606 /nfs/dbraw/zinc/88/06/06/521880606.db2.gz PJKZPVWGWHGLCP-UHFFFAOYSA-O 1 0 346.454 3.590 50 30 EHEARO O=C(C[n+]1cccc(Br)c1)c1cccc2ccccc21 ZINC000001956000 563417260 /nfs/dbraw/zinc/41/72/60/563417260.db2.gz YSBWMRZGFVLXDR-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO C=CCn1ncc(C[N@H+](CC)CCc2nc3cc(C)ccc3[nH]2)c1C ZINC000067490470 563892483 /nfs/dbraw/zinc/89/24/83/563892483.db2.gz OCXOFYNOFUCACB-UHFFFAOYSA-N 1 0 337.471 3.627 50 30 EHEARO CCn1ncc2c1CCC[C@@H]2[NH2+]Cc1cccc(OCCCC#N)c1 ZINC000072298400 563912409 /nfs/dbraw/zinc/91/24/09/563912409.db2.gz RGJPDTODDSOIIR-IBGZPJMESA-N 1 0 338.455 3.753 50 30 EHEARO C[C@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H](C2CC2)O1 ZINC000329896922 564001319 /nfs/dbraw/zinc/00/13/19/564001319.db2.gz CRQAKKFOYCZMGO-YVEFUNNKSA-N 1 0 347.846 3.689 50 30 EHEARO C[C@H](C1CC1)[N@@H+](C)CC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000108348675 564028111 /nfs/dbraw/zinc/02/81/11/564028111.db2.gz FIXGIMLGMNQNGK-UONOGXRCSA-N 1 0 331.485 3.750 50 30 EHEARO C[C@@H](Cn1ccnc1)[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000047702614 564029665 /nfs/dbraw/zinc/02/96/65/564029665.db2.gz QCZHCBPCMQOWCB-KRWDZBQOSA-N 1 0 346.434 3.512 50 30 EHEARO Cc1cccc(NC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000012686455 564062638 /nfs/dbraw/zinc/06/26/38/564062638.db2.gz FYAXKXDLPHEXRL-UHFFFAOYSA-N 1 0 348.450 3.607 50 30 EHEARO C#CC[C@H](CC)[NH2+]C1CCN(Cc2ccccc2Br)CC1 ZINC000095983909 564143818 /nfs/dbraw/zinc/14/38/18/564143818.db2.gz KGXBJSQITZIDGQ-INIZCTEOSA-N 1 0 349.316 3.805 50 30 EHEARO C[C@H]([NH2+]Cc1ccccc1CN1CCCC1=O)c1ccc(C#N)cc1 ZINC000096436892 564148052 /nfs/dbraw/zinc/14/80/52/564148052.db2.gz WXBOIDHMLOGJJK-INIZCTEOSA-N 1 0 333.435 3.531 50 30 EHEARO C[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C#N)c1 ZINC000057406487 564153979 /nfs/dbraw/zinc/15/39/79/564153979.db2.gz SBGSCGCBAIOONJ-GFCCVEGCSA-N 1 0 347.340 3.694 50 30 EHEARO C[C@H](CNC(=O)C=Cc1ccc2c(c1)OCO2)[N@@H+]1CCCC[C@H]1C ZINC000328590732 1017953088 /nfs/dbraw/zinc/95/30/88/1017953088.db2.gz JJJARMKQMCPYOB-VIGJRRFGSA-N 1 0 330.428 3.648 50 30 EHEARO Cc1cc(CNC(N[C@@H](C)c2ccccc2)=[NH+]Cc2ccco2)no1 ZINC000078949453 1018436603 /nfs/dbraw/zinc/43/66/03/1018436603.db2.gz FZSMSGGWKVGVGP-HNNXBMFYSA-N 1 0 338.411 3.573 50 30 EHEARO CSc1ccc(C[N@H+](Cc2cc(C#CCO)cs2)C2CC2)cc1 ZINC000828644471 1131443043 /nfs/dbraw/zinc/44/30/43/1131443043.db2.gz VEUAEENMTYIQLC-UHFFFAOYSA-N 1 0 343.517 3.978 50 30 EHEARO C#CCCC1(CCC(=O)NC2CC[NH+](CC3CCCCC3)CC2)N=N1 ZINC000952880575 1137483254 /nfs/dbraw/zinc/48/32/54/1137483254.db2.gz GUQCNOVIPODMOJ-UHFFFAOYSA-N 1 0 344.503 3.503 50 30 EHEARO C[C@@H](CC#N)[NH2+]C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000067407635 215140471 /nfs/dbraw/zinc/14/04/71/215140471.db2.gz QRSDRYNPAADPQI-LBPRGKRZSA-N 1 0 326.271 3.850 50 30 EHEARO COc1ccc(Oc2nc(C)cc(C)c2C#N)cc1C[NH+]1CCCC1 ZINC000067821434 215223023 /nfs/dbraw/zinc/22/30/23/215223023.db2.gz YYRNYTFIPMINKY-UHFFFAOYSA-N 1 0 337.423 3.967 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1C#N ZINC000072454476 216241645 /nfs/dbraw/zinc/24/16/45/216241645.db2.gz SWNOKUCASDONBF-MRXNPFEDSA-N 1 0 333.439 3.636 50 30 EHEARO C/[NH+]=C(\c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N(C)C ZINC000022521260 212304171 /nfs/dbraw/zinc/30/41/71/212304171.db2.gz YIJHDFYBRGAPKO-FBMGVBCBSA-N 1 0 333.775 3.979 50 30 EHEARO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@]2(CC=CCC2)C1 ZINC000230212463 242250752 /nfs/dbraw/zinc/25/07/52/242250752.db2.gz FIIWAEDRJKLCTF-PKOBYXMFSA-N 1 0 329.488 3.540 50 30 EHEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CCCCCc1[nH]nc(N)c1C#N ZINC000009378167 211078185 /nfs/dbraw/zinc/07/81/85/211078185.db2.gz XKDHYEOFUXGLJE-IIDMSEBBSA-N 1 0 331.508 3.627 50 30 EHEARO CC(C)(C)[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO ZINC000004825387 210288476 /nfs/dbraw/zinc/28/84/76/210288476.db2.gz VZTIQIZAOFOTOF-QFIPXVFZSA-N 1 0 343.511 3.551 50 30 EHEARO Cc1ccccc1C[C@@]1(CO)CCC[N@H+](CC#Cc2ccccc2)C1 ZINC000015077022 258017375 /nfs/dbraw/zinc/01/73/75/258017375.db2.gz ZHBGICVSPXSFIT-QHCPKHFHSA-N 1 0 333.475 3.664 50 30 EHEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(Cl)cc1 ZINC000013770233 563722187 /nfs/dbraw/zinc/72/21/87/563722187.db2.gz OQYKHYJEOIMREF-UHFFFAOYSA-N 1 0 337.830 3.925 50 30 EHEARO COc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000017015646 563828506 /nfs/dbraw/zinc/82/85/06/563828506.db2.gz OMACXXCWUPMPFV-MRXNPFEDSA-N 1 0 347.438 3.841 50 30 EHEARO Cc1cc(C)cc(N(CCC#N)C(=O)C[N@@H+](C)[C@@H](C)C(C)(C)C)c1 ZINC000057993739 563936275 /nfs/dbraw/zinc/93/62/75/563936275.db2.gz HQOVQQKRRVXHGY-KRWDZBQOSA-N 1 0 329.488 3.917 50 30 EHEARO S=C(NN=C1CC[NH+](C2CCCCC2)CC1)NC1CCCCC1 ZINC000063358914 564057306 /nfs/dbraw/zinc/05/73/06/564057306.db2.gz XPLKSSKZZAETBF-UHFFFAOYSA-N 1 0 336.549 3.568 50 30 EHEARO O[C@@](C#CC[NH+]1CCCCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000000318168 564074532 /nfs/dbraw/zinc/07/45/32/564074532.db2.gz HHMYHBDQZUAFQB-QFIPXVFZSA-N 1 0 337.438 3.941 50 30 EHEARO C[NH+]=C(NCc1ccco1)N[C@@H](CC1CCOCC1)c1ccccc1 ZINC000170593597 1033283513 /nfs/dbraw/zinc/28/35/13/1033283513.db2.gz MGQXUMIKFNBGOM-IBGZPJMESA-N 1 0 341.455 3.503 50 30 EHEARO CCC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)CC(C)(C)CC1=O ZINC000100570305 219101734 /nfs/dbraw/zinc/10/17/34/219101734.db2.gz CMJCQBMKUIOMRX-UHFFFAOYSA-N 1 0 334.504 3.508 50 30 EHEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1cccnc1 ZINC000004456052 210193466 /nfs/dbraw/zinc/19/34/66/210193466.db2.gz ZJWOYAQAYZYREN-VUFYJBQKSA-N 1 0 343.477 3.654 50 30 EHEARO CCNC(=S)C(C(=O)c1ccc(C(C)(C)C)cc1)[n+]1ccccc1 ZINC000003289375 209997762 /nfs/dbraw/zinc/99/77/62/209997762.db2.gz HSIZNBAHVDVCTA-UHFFFAOYSA-O 1 0 341.500 3.820 50 30 EHEARO Cc1c(NC[C@@H](c2cccs2)[NH+](C)C)cc(C#N)cc1[N+](=O)[O-] ZINC000042110180 213480261 /nfs/dbraw/zinc/48/02/61/213480261.db2.gz MGQPWRICQGSIAO-HNNXBMFYSA-N 1 0 330.413 3.551 50 30 EHEARO Cc1ccc2c(c1)[nH]cc2-c1c(C#N)c(N)nc2c1C[N@@H+](C)C[C@H]2C ZINC000072138765 216026531 /nfs/dbraw/zinc/02/65/31/216026531.db2.gz ASBGZZRLGLRGCR-GFCCVEGCSA-N 1 0 331.423 3.541 50 30 EHEARO C=C(C)C[N@@H+](CC)Cc1cc(Br)c(OC)cc1OC ZINC000023281391 212366672 /nfs/dbraw/zinc/36/66/72/212366672.db2.gz XPXNILFVLIANOF-UHFFFAOYSA-N 1 0 328.250 3.864 50 30 EHEARO N#Cc1ccc(C[NH+]2CCC([C@H](O)CCc3ccccc3)CC2)cc1 ZINC000215311985 241118516 /nfs/dbraw/zinc/11/85/16/241118516.db2.gz QIJJCISXLLSIJR-JOCHJYFZSA-N 1 0 334.463 3.764 50 30 EHEARO C(#Cc1ccccc1)CN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000019313189 212014594 /nfs/dbraw/zinc/01/45/94/212014594.db2.gz NXKNXXHPHFXDEA-UHFFFAOYSA-N 1 0 334.507 3.625 50 30 EHEARO CC(C)(C)[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000078705962 217105389 /nfs/dbraw/zinc/10/53/89/217105389.db2.gz YXEJBCQYXHMEHX-IBGZPJMESA-N 1 0 338.451 3.599 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N(CC)[C@H](C)c2cc3ccccc3o2)CC1 ZINC000058404999 258014929 /nfs/dbraw/zinc/01/49/29/258014929.db2.gz BCBWOIYUFDRRFJ-MRXNPFEDSA-N 1 0 338.451 3.688 50 30 EHEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000036103562 518725176 /nfs/dbraw/zinc/72/51/76/518725176.db2.gz CMSQABHNGDRDQI-IBGZPJMESA-N 1 0 339.435 3.745 50 30 EHEARO C=CC[N@@H+](CCC(=O)Nc1cc(C)on1)Cc1ccc(Cl)s1 ZINC000032751342 563724466 /nfs/dbraw/zinc/72/44/66/563724466.db2.gz NEDRCADGKAKGLJ-UHFFFAOYSA-N 1 0 339.848 3.715 50 30 EHEARO c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3n2C[C@@H]2CO2)cc1 ZINC000000500702 564018969 /nfs/dbraw/zinc/01/89/69/564018969.db2.gz KPTPZRORVFGQLG-LJQANCHMSA-N 1 0 327.407 3.960 50 30 EHEARO CC[C@@H](CNC(=O)Nc1ccc(C#N)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000031664310 564057929 /nfs/dbraw/zinc/05/79/29/564057929.db2.gz DBBRLQWIDYLMJY-FQEVSTJZSA-N 1 0 348.450 3.517 50 30 EHEARO Cc1cccc(N2CCN(Cc3cn4ccccc4c3C#N)CC2)c1C ZINC000012991106 564085882 /nfs/dbraw/zinc/08/58/82/564085882.db2.gz YUDMPNGWASPJEY-UHFFFAOYSA-N 1 0 344.462 3.750 50 30 EHEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1coc(C2CCCCC2)n1 ZINC000170600108 564109322 /nfs/dbraw/zinc/10/93/22/564109322.db2.gz XEKGCOXBIBKICE-OAHLLOKOSA-N 1 0 332.444 3.613 50 30 EHEARO Cc1cc([C@H]2CCC[N@H+](Cc3cc(Cl)ccc3OCC#N)C2)[nH]n1 ZINC000076059693 564115120 /nfs/dbraw/zinc/11/51/20/564115120.db2.gz XDCAAMRJNYDLRS-AWEZNQCLSA-N 1 0 344.846 3.654 50 30 EHEARO Cc1nc(C(=O)NCC[NH+](C(C)C)C(C)C)c(Br)s1 ZINC000328592559 564136778 /nfs/dbraw/zinc/13/67/78/564136778.db2.gz AWUJFKMSNXADOH-UHFFFAOYSA-N 1 0 348.310 3.637 50 30 EHEARO CC1CC[NH+](Cc2ccc(CNC(=O)c3cccc(C#N)c3)cc2)CC1 ZINC000029341942 564153330 /nfs/dbraw/zinc/15/33/30/564153330.db2.gz ZITADNXGLVTQSM-UHFFFAOYSA-N 1 0 347.462 3.720 50 30 EHEARO CC(C)[C@@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccccc1 ZINC000885816359 1138021366 /nfs/dbraw/zinc/02/13/66/1138021366.db2.gz RDHFONTYNNENPO-VSWYJJNOSA-N 1 0 338.407 3.744 50 30 EHEARO C=C(C)C[NH+]1CCN(c2ncnc3sc4c(c32)C[C@H](C)CC4)CC1 ZINC000004680050 210246921 /nfs/dbraw/zinc/24/69/21/210246921.db2.gz ZFOPPMLWGUFTEV-CQSZACIVSA-N 1 0 342.512 3.514 50 30 EHEARO CC(C)(C)C[N@@H+]1CC[C@H](C2CCN(c3cccc(C#N)n3)CC2)C1 ZINC000072145412 216032631 /nfs/dbraw/zinc/03/26/31/216032631.db2.gz ZWFVSQCYPPMQQW-KRWDZBQOSA-N 1 0 326.488 3.538 50 30 EHEARO CC(C)(C)C[N@@H+]1CC[C@@H](C2CCN(c3cccc(C#N)n3)CC2)C1 ZINC000072145413 216032989 /nfs/dbraw/zinc/03/29/89/216032989.db2.gz ZWFVSQCYPPMQQW-QGZVFWFLSA-N 1 0 326.488 3.538 50 30 EHEARO COc1ccccc1NC1CC[NH+](Cc2cc(C#N)cs2)CC1 ZINC000093817239 218253415 /nfs/dbraw/zinc/25/34/15/218253415.db2.gz DUTZTWUYDKMHBJ-UHFFFAOYSA-N 1 0 327.453 3.705 50 30 EHEARO COc1ccc(C#N)cc1C[NH2+][C@H](C)c1cccc(-n2ccnc2)c1 ZINC000189892033 533269352 /nfs/dbraw/zinc/26/93/52/533269352.db2.gz LIEWJUHNJAYEED-OAHLLOKOSA-N 1 0 332.407 3.603 50 30 EHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101993 518989126 /nfs/dbraw/zinc/98/91/26/518989126.db2.gz GOEXZPJMYXGZBQ-NRFANRHFSA-N 1 0 343.442 3.700 50 30 EHEARO C=CCn1cc(C[NH2+]Cc2cccc(OC(F)(F)F)c2)c(C)n1 ZINC000055414658 519280069 /nfs/dbraw/zinc/28/00/69/519280069.db2.gz MLLPMUQGOYQOOD-UHFFFAOYSA-N 1 0 325.334 3.566 50 30 EHEARO C=CCn1cc(C[NH2+]CCC(=O)Nc2cccc3ccccc32)c(C)n1 ZINC000055168671 519280636 /nfs/dbraw/zinc/28/06/36/519280636.db2.gz ROPDFHLEYNELOB-UHFFFAOYSA-N 1 0 348.450 3.649 50 30 EHEARO O=C(C[n+]1cccc2ccccc21)c1cccc(Br)c1 ZINC000005739851 563548482 /nfs/dbraw/zinc/54/84/82/563548482.db2.gz KWMZISUUNHBCSF-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO C[C@H]1C[C@H](N(C)C(=O)c2cccc(C#N)c2)CC[N@@H+]1Cc1ccccc1 ZINC000071915335 563618989 /nfs/dbraw/zinc/61/89/89/563618989.db2.gz WGEKBLDPUWJVIB-LAUBAEHRSA-N 1 0 347.462 3.683 50 30 EHEARO Cc1ccccc1NC(=O)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003068079 563631931 /nfs/dbraw/zinc/63/19/31/563631931.db2.gz SRAKMJQCXKKPGX-UHFFFAOYSA-O 1 0 348.382 3.875 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(Br)cc1 ZINC000013135267 563690609 /nfs/dbraw/zinc/69/06/09/563690609.db2.gz PZEQNPPDTMAAER-UHFFFAOYSA-O 1 0 342.216 3.529 50 30 EHEARO C=CCOC1CC[NH+]([C@@H](C)c2ccc(NC(=O)NC(C)C)cc2)CC1 ZINC000097165443 563968483 /nfs/dbraw/zinc/96/84/83/563968483.db2.gz BVCHBKMAIWATLP-INIZCTEOSA-N 1 0 345.487 3.945 50 30 EHEARO CCO[C@@H]1C[C@H]([NH2+][C@H](CCC#N)c2ccc(OC)cc2)C12CCC2 ZINC000108394996 564028245 /nfs/dbraw/zinc/02/82/45/564028245.db2.gz RVSALFWBQWURFO-CEXWTWQISA-N 1 0 328.456 3.977 50 30 EHEARO C[C@@H](CCN(C)Cc1ccc(C#N)cc1)[N@H+](C)Cc1ccc(C#N)cc1 ZINC000084637217 564069253 /nfs/dbraw/zinc/06/92/53/564069253.db2.gz AWXFROAKMFJZPY-SFHVURJKSA-N 1 0 346.478 3.772 50 30 EHEARO COc1ccc([C@H](CNc2oc(C(C)(C)C)nc2C#N)[NH+](C)C)cc1 ZINC000027792987 564134555 /nfs/dbraw/zinc/13/45/55/564134555.db2.gz FDWDTPKRAZHQMW-INIZCTEOSA-N 1 0 342.443 3.567 50 30 EHEARO C[C@@H]([NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1)[C@H](C)c1ccccc1 ZINC000095466630 564141054 /nfs/dbraw/zinc/14/10/54/564141054.db2.gz UUVBHGPCJUKDIM-LSDHHAIUSA-N 1 0 332.407 3.890 50 30 EHEARO CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000002590448 564151095 /nfs/dbraw/zinc/15/10/95/564151095.db2.gz ROMHPUVAZGVPHJ-WAOWUJCRSA-O 1 0 329.508 3.594 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N[C@H](C)c2sc3ccccc3c2C)CC1 ZINC000057174907 564153378 /nfs/dbraw/zinc/15/33/78/564153378.db2.gz KSLVQYIJJIWWSK-OAHLLOKOSA-N 1 0 340.492 3.732 50 30 EHEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC(n3cncn3)CC2)cc1 ZINC000069736960 564171752 /nfs/dbraw/zinc/17/17/52/564171752.db2.gz YMUIEAIKUIQVEI-UHFFFAOYSA-N 1 0 343.434 3.654 50 30 EHEARO C=CCOc1c(Cl)cc(C[NH2+]C[C@@H](C)n2cncn2)cc1Cl ZINC000055131266 214278139 /nfs/dbraw/zinc/27/81/39/214278139.db2.gz CEXNSUHGAXZJJZ-LLVKDONJSA-N 1 0 341.242 3.501 50 30 EHEARO CC(=NNC1=[NH+]CCN1Cc1ccccc1)c1ccc(Cl)cc1 ZINC000004693115 210248841 /nfs/dbraw/zinc/24/88/41/210248841.db2.gz FJHSNOAMKSXMJR-KGENOOAVSA-N 1 0 326.831 3.525 50 30 EHEARO CC[NH+](CC)CCCNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000004136177 210129114 /nfs/dbraw/zinc/12/91/14/210129114.db2.gz VKOGSPFWOXJGEP-UHFFFAOYSA-N 1 0 335.455 3.811 50 30 EHEARO CCOCCCNC(NCc1ccc(OC)cc1)=[NH+]CCC(C)(C)C ZINC000069350389 215384476 /nfs/dbraw/zinc/38/44/76/215384476.db2.gz XDWXXWZFMXHJOQ-UHFFFAOYSA-N 1 0 349.519 3.593 50 30 EHEARO N#Cc1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000023752184 212395140 /nfs/dbraw/zinc/39/51/40/212395140.db2.gz XWZWLFUQKVDOIG-UHFFFAOYSA-N 1 0 345.368 3.899 50 30 EHEARO CC(C)[C@H]([NH2+]C[C@H](O)COc1ccc(CC#N)cc1)c1cccs1 ZINC000023677395 212389581 /nfs/dbraw/zinc/38/95/81/212389581.db2.gz PDPYEOBRGPWRTR-LPHOPBHVSA-N 1 0 344.480 3.541 50 30 EHEARO N#Cc1ccccc1C[N@@H+]1CCC[C@@H](c2nccn2CC2CCC2)C1 ZINC000095385205 218316586 /nfs/dbraw/zinc/31/65/86/218316586.db2.gz LQGIAQIHJDVJQA-HXUWFJFHSA-N 1 0 334.467 3.934 50 30 EHEARO C#CC[C@H]([NH2+]C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1 ZINC000095441241 218385353 /nfs/dbraw/zinc/38/53/53/218385353.db2.gz KBWRSZCVZMSKMU-HKUYNNGSSA-N 1 0 342.483 3.988 50 30 EHEARO C=CCC[C@H](C[N@@H+](C)Cc1cccnc1)Oc1cccc(Cl)n1 ZINC000067725521 258010966 /nfs/dbraw/zinc/01/09/66/258010966.db2.gz HCOUDWQBVCCHFK-MRXNPFEDSA-N 1 0 331.847 3.976 50 30 EHEARO C=CCC(=O)N(C)CC1CC[NH+](CCc2ccc(Cl)cc2)CC1 ZINC000011839378 518683410 /nfs/dbraw/zinc/68/34/10/518683410.db2.gz QZBGDFHOQSQTBM-UHFFFAOYSA-N 1 0 334.891 3.629 50 30 EHEARO CCCCn1c(N)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000001818372 563413422 /nfs/dbraw/zinc/41/34/22/563413422.db2.gz ZPXGKZHPPIXANO-UHFFFAOYSA-O 1 0 342.850 3.847 50 30 EHEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)Cc1ccco1 ZINC000000268285 563990023 /nfs/dbraw/zinc/99/00/23/563990023.db2.gz DPZVUWYQASLJBW-VUFYJBQKSA-N 1 0 346.477 3.847 50 30 EHEARO Cc1sc(NC(=O)NCc2ccccc2C[NH+](C)C)c(C#N)c1C ZINC000024632521 564031957 /nfs/dbraw/zinc/03/19/57/564031957.db2.gz IEVHSOVVZPEZAP-UHFFFAOYSA-N 1 0 342.468 3.620 50 30 EHEARO N#Cc1cccc(C[NH+]2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c1 ZINC000065287320 564104441 /nfs/dbraw/zinc/10/44/41/564104441.db2.gz OICOWFZGVVWQLC-UHFFFAOYSA-N 1 0 343.434 3.723 50 30 EHEARO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCC[C@H]3CCCC[C@@H]31)CCC2 ZINC000007587381 564117979 /nfs/dbraw/zinc/11/79/79/564117979.db2.gz BGQSRJFKDINVFF-CJNGLKHVSA-N 1 0 343.496 3.702 50 30 EHEARO COC(=O)c1cc2cc(C[NH2+][C@H](C)c3ccc(C#N)cc3)ccc2o1 ZINC000253392659 564130459 /nfs/dbraw/zinc/13/04/59/564130459.db2.gz SJEOCHQXVSMBLI-CYBMUJFWSA-N 1 0 334.375 3.942 50 30 EHEARO C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H](c1cccs1)[NH+]1CCCC1 ZINC000003265070 564156763 /nfs/dbraw/zinc/15/67/63/564156763.db2.gz WIXQFDTXWYPDSE-RDTXWAMCSA-N 1 0 339.464 3.575 50 30 EHEARO C=CCOc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+](CC)CC)cc1 ZINC000057995088 564157031 /nfs/dbraw/zinc/15/70/31/564157031.db2.gz YYTDUZMZEGCKTI-SFHVURJKSA-N 1 0 342.439 3.657 50 30 EHEARO CC(=O)N1CCCCC[C@@H]1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000069976218 564173068 /nfs/dbraw/zinc/17/30/68/564173068.db2.gz TXPBAHCCCCJPCF-OAQYLSRUSA-N 1 0 339.483 3.561 50 30 EHEARO Cc1c[nH+]c(C2CCC2)n1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000575547463 1131572216 /nfs/dbraw/zinc/57/22/16/1131572216.db2.gz CVUXVCMJIUXTSA-IBGZPJMESA-N 1 0 348.450 3.808 50 30 EHEARO N#Cc1cccc(C[NH2+]Cc2ccccc2OCc2cccnc2)c1 ZINC000066971969 215100133 /nfs/dbraw/zinc/10/01/33/215100133.db2.gz QHUNFEIDRXMUMX-UHFFFAOYSA-N 1 0 329.403 3.822 50 30 EHEARO C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC)c1ccnc2ccc(OC)cc21 ZINC000040162796 213278729 /nfs/dbraw/zinc/27/87/29/213278729.db2.gz QSOFUNXFUMLXCR-LYDRAKHJSA-N 1 0 338.451 3.827 50 30 biogenic EHEARO Oc1ccccc1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019773188 212063935 /nfs/dbraw/zinc/06/39/35/212063935.db2.gz VWZUBIDPLYIBRU-XQNSMLJCSA-N 1 0 345.446 3.697 50 30 EHEARO C=CC[NH2+][C@@H](c1ccc(Cl)cc1)c1cccc(S(C)(=O)=O)c1 ZINC000095410501 218347195 /nfs/dbraw/zinc/34/71/95/218347195.db2.gz YKBMKRXAPOXBGE-KRWDZBQOSA-N 1 0 335.856 3.609 50 30 EHEARO CC[C@H](CC#N)NCC(=O)Nc1ccc(Br)cc1Cl ZINC000328597602 258042742 /nfs/dbraw/zinc/04/27/42/258042742.db2.gz HYKWVQIESUHYMP-SNVBAGLBSA-N 1 0 344.640 3.972 50 30 EHEARO O=C1CC(c2ccc(F)cc2)CC(=O)C1[C@@H]1[NH2+]CCc2ccccc21 ZINC000008577933 563633034 /nfs/dbraw/zinc/63/30/34/563633034.db2.gz QYOVIQBZEFMAPV-QVKFZJNVSA-N 1 0 337.394 3.971 50 30 EHEARO C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(F)cc1F ZINC000032665024 563678252 /nfs/dbraw/zinc/67/82/52/563678252.db2.gz IZZGXYUDPSLEIG-JTQLQIEISA-N 1 0 335.379 3.577 50 30 EHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3ccncc3)CC2)s1 ZINC000065465572 564066840 /nfs/dbraw/zinc/06/68/40/564066840.db2.gz DPKOIGVEQIROOO-UHFFFAOYSA-N 1 0 340.492 3.645 50 30 EHEARO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCC[C@H]3CCCC[C@H]31)CCC2 ZINC000007587377 564117964 /nfs/dbraw/zinc/11/79/64/564117964.db2.gz BGQSRJFKDINVFF-CZUORRHYSA-N 1 0 343.496 3.702 50 30 EHEARO CC[NH+](CC)Cc1cc(CN2CCC[C@](C)(C#N)C2)ccc1OC ZINC000670438309 564157460 /nfs/dbraw/zinc/15/74/60/564157460.db2.gz ISCWVTNTDBGXPM-HXUWFJFHSA-N 1 0 329.488 3.663 50 30 EHEARO Cc1c[nH+]c(C2CCC2)n1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000575547464 1131572601 /nfs/dbraw/zinc/57/26/01/1131572601.db2.gz CVUXVCMJIUXTSA-LJQANCHMSA-N 1 0 348.450 3.808 50 30 EHEARO Cc1cnc(C2CC2)n1C[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000581806911 1132370226 /nfs/dbraw/zinc/37/02/26/1132370226.db2.gz CZLJKLLFWZGENK-LJQANCHMSA-N 1 0 334.467 3.853 50 30 EHEARO CC(C)[C@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccccc1 ZINC000885816358 1138021427 /nfs/dbraw/zinc/02/14/27/1138021427.db2.gz RDHFONTYNNENPO-IPSPDAJTSA-N 1 0 338.407 3.744 50 30 EHEARO Cc1cc(C(F)(F)F)nc(SCC[NH+]2CCCCC2)c1C#N ZINC000004450299 210193859 /nfs/dbraw/zinc/19/38/59/210193859.db2.gz GJPIGIQQQOTMNL-UHFFFAOYSA-N 1 0 329.391 3.859 50 30 EHEARO C#CCC[NH+]1CCN(c2nc(-c3ccsc3)nc3ccccc32)CC1 ZINC000065945069 215001106 /nfs/dbraw/zinc/00/11/06/215001106.db2.gz GPUCHZMQDCYJEQ-UHFFFAOYSA-N 1 0 348.475 3.504 50 30 EHEARO CCOc1ccc(-c2nc(C#N)c(NCCC[NH+](CC)CC)o2)cc1 ZINC000003644695 210070263 /nfs/dbraw/zinc/07/02/63/210070263.db2.gz UEBQWIRSLQAWGD-UHFFFAOYSA-N 1 0 342.443 3.756 50 30 EHEARO COc1ccc(C(=O)C[n+]2c(C)n(C(F)F)c3ccccc32)cc1 ZINC000002597960 209871669 /nfs/dbraw/zinc/87/16/69/209871669.db2.gz LUCZELALRLLXQB-UHFFFAOYSA-N 1 0 331.342 3.524 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(Br)c1 ZINC000013135268 211527640 /nfs/dbraw/zinc/52/76/40/211527640.db2.gz ZOBJVGZXEFYZQE-UHFFFAOYSA-O 1 0 342.216 3.529 50 30 EHEARO Cc1cc(NC[C@H](C(C)C)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000012573470 211412816 /nfs/dbraw/zinc/41/28/16/211412816.db2.gz OQAZCKFPDJYBSI-GOSISDBHSA-N 1 0 335.455 3.666 50 30 EHEARO N#Cc1ccc(C[N@@H+]2CCCN(c3nc4ccccc4s3)CC2)cc1 ZINC000009336305 211068796 /nfs/dbraw/zinc/06/87/96/211068796.db2.gz IBDOBWJYRQBSPY-UHFFFAOYSA-N 1 0 348.475 3.880 50 30 EHEARO Cc1cc(C#N)ccc1-c1cccc(C(=O)NC[C@@H](C)[NH+]2CCCC2)c1 ZINC000299776120 258086388 /nfs/dbraw/zinc/08/63/88/258086388.db2.gz NHVKBGWQDKSQMS-QGZVFWFLSA-N 1 0 347.462 3.748 50 30 EHEARO C=CC[n+]1ccc(COC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000000480187 519121626 /nfs/dbraw/zinc/12/16/26/519121626.db2.gz IDBZYYSVRKVYDA-UHFFFAOYSA-O 1 0 337.321 3.928 50 30 EHEARO C=CCn1cc(C[NH+]2CCC(c3nc4c(cccc4C)[nH]3)CC2)c(C)n1 ZINC000055169086 519277855 /nfs/dbraw/zinc/27/78/55/519277855.db2.gz SCSIPEQMHJVAOF-UHFFFAOYSA-N 1 0 349.482 3.942 50 30 EHEARO C[NH+](C)CCO/N=C(\C=C\c1ccc(O)cc1)c1ccccc1F ZINC000043763638 521791531 /nfs/dbraw/zinc/79/15/31/521791531.db2.gz VAIOZOCLKVMIMN-FOUXOUMPSA-N 1 0 328.387 3.527 50 30 EHEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccccc1 ZINC000001813406 563413461 /nfs/dbraw/zinc/41/34/61/563413461.db2.gz FFVDADCXXJWPFC-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO N#Cc1cccc(COc2cccc(C[NH2+]C3CCC(O)CC3)c2)c1 ZINC000047699719 564029623 /nfs/dbraw/zinc/02/96/23/564029623.db2.gz FKWYSBOTZHHNBV-UHFFFAOYSA-N 1 0 336.435 3.530 50 30 EHEARO C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1 ZINC000024867462 564034140 /nfs/dbraw/zinc/03/41/40/564034140.db2.gz QODQRRKADGQREP-JTQLQIEISA-N 1 0 335.379 3.577 50 30 EHEARO N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@@H]1c1ccc(F)cc1 ZINC000025444137 564054391 /nfs/dbraw/zinc/05/43/91/564054391.db2.gz BMNQECUBNMKLFB-MRXNPFEDSA-N 1 0 343.427 3.925 50 30 EHEARO CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)[C@H]([NH2+]CCCCC#N)C1 ZINC000368063987 564083362 /nfs/dbraw/zinc/08/33/62/564083362.db2.gz OVRMCLZDZGMEPM-ZWKOTPCHSA-N 1 0 343.471 3.673 50 30 EHEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC[C@@H]2C2CCCCC2)CC1 ZINC000170621972 564110263 /nfs/dbraw/zinc/11/02/63/564110263.db2.gz HWIMVSYQNHRYRF-LJQANCHMSA-N 1 0 333.520 3.781 50 30 EHEARO CSc1ccc([C@H](C)NC(=O)N[C@@H]2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000328587032 564136538 /nfs/dbraw/zinc/13/65/38/564136538.db2.gz CCNIPBGGMPDWBG-NUEKZKHPSA-N 1 0 333.501 3.600 50 30 EHEARO N#Cc1ccc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3c3cccs3)C2=O)cc1 ZINC000028746844 564152368 /nfs/dbraw/zinc/15/23/68/564152368.db2.gz SHGVJRQRDAJCIR-IAGOWNOFSA-N 1 0 337.448 3.562 50 30 EHEARO CC[C@@H](C)NC(=[NH2+])NCc1ccc(-c2ccc3c(c2)CCCO3)cc1 ZINC000058356445 1023024742 /nfs/dbraw/zinc/02/47/42/1023024742.db2.gz UPPFSKLULYWPEC-OAHLLOKOSA-N 1 0 337.467 3.881 50 30 EHEARO CC1(C)c2ccc(C(=O)NC3CC([NH+]4CCCCC4)C3)cc2NC1=O ZINC000329038771 1037806730 /nfs/dbraw/zinc/80/67/30/1037806730.db2.gz CXAHSVMMZCZZCW-UHFFFAOYSA-N 1 0 341.455 3.887 50 30 EHEARO C[NH+](C)[C@@H](CNC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccsc1 ZINC000040103377 213264686 /nfs/dbraw/zinc/26/46/86/213264686.db2.gz GOZBRGNVBPJMKT-HNNXBMFYSA-N 1 0 348.859 3.698 50 30 EHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccsc1 ZINC000072238604 216077587 /nfs/dbraw/zinc/07/75/87/216077587.db2.gz GPOIGUBVQPMCKK-INIZCTEOSA-N 1 0 338.436 3.990 50 30 EHEARO N#Cc1cccc(C[NH+]2CCC(c3nccn3CC3CCC3)CC2)c1 ZINC000091769098 218062704 /nfs/dbraw/zinc/06/27/04/218062704.db2.gz CYFLQUKPWJXCLY-UHFFFAOYSA-N 1 0 334.467 3.934 50 30 EHEARO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+]Cc1cccc(C#N)c1 ZINC000011095952 211204435 /nfs/dbraw/zinc/20/44/35/211204435.db2.gz PPJVEDFBRKXRLU-UHFFFAOYSA-N 1 0 330.435 3.710 50 30 EHEARO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000092028038 218105912 /nfs/dbraw/zinc/10/59/12/218105912.db2.gz GQVDGYSUDZWFSU-SIKLNZKXSA-N 1 0 331.463 3.655 50 30 EHEARO COc1cccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)c1 ZINC000013758136 258056338 /nfs/dbraw/zinc/05/63/38/258056338.db2.gz HBPVUEBRDNEHHG-UHFFFAOYSA-N 1 0 347.438 3.589 50 30 EHEARO Cc1ccccc1OCC(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004689642 525282303 /nfs/dbraw/zinc/28/23/03/525282303.db2.gz PJSLNGGXQAYGBV-UHFFFAOYSA-N 1 0 348.402 3.585 50 30 EHEARO Cc1cc(C(=O)C[n+]2ccccc2C)c(C)n1CCc1ccccc1 ZINC000007613414 526215994 /nfs/dbraw/zinc/21/59/94/526215994.db2.gz KTHYPCMVLWFORL-UHFFFAOYSA-N 1 0 333.455 3.826 50 30 EHEARO CC(C)OC(=O)C[n+]1c(CCc2ccccc2)sc2ccccc21 ZINC000002870812 563459066 /nfs/dbraw/zinc/45/90/66/563459066.db2.gz BRBKTTUZUDIIFM-UHFFFAOYSA-N 1 0 340.468 3.926 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@@H]2CC[N@@H+](C)[C@H]2c2cccs2)c1 ZINC000072291988 563909335 /nfs/dbraw/zinc/90/93/35/563909335.db2.gz DCJZHOIVFNELDT-MAUKXSAKSA-N 1 0 339.464 3.544 50 30 EHEARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1[NH2+]CCCCCc1[nH]nc(N)c1C#N ZINC000012587240 564060207 /nfs/dbraw/zinc/06/02/07/564060207.db2.gz XKDHYEOFUXGLJE-RKVPGOIHSA-N 1 0 331.508 3.627 50 30 EHEARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH2+]CCCCCc1[nH]nc(N)c1C#N ZINC000012587233 564060211 /nfs/dbraw/zinc/06/02/11/564060211.db2.gz XKDHYEOFUXGLJE-VKJFTORMSA-N 1 0 331.508 3.627 50 30 EHEARO C#CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H]1CC[NH2+]C1 ZINC000065465415 564066855 /nfs/dbraw/zinc/06/68/55/564066855.db2.gz UZGJLFSFNFCEMV-GOSISDBHSA-N 1 0 343.430 3.764 50 30 EHEARO C=CCc1cc(OC)cc(C[N@H+](C)CCOc2ccccc2)c1O ZINC000089346399 564089774 /nfs/dbraw/zinc/08/97/74/564089774.db2.gz DBWGQQFYCVJROL-UHFFFAOYSA-N 1 0 327.424 3.640 50 30 EHEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1ccc(OC)c(OC)c1 ZINC000036096147 564095900 /nfs/dbraw/zinc/09/59/00/564095900.db2.gz QISRDRVCEGWUBK-SFHVURJKSA-N 1 0 335.488 3.879 50 30 EHEARO C[NH+](C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccco1 ZINC000027562377 564132168 /nfs/dbraw/zinc/13/21/68/564132168.db2.gz UAVNEEYMCJCREM-LBPRGKRZSA-N 1 0 328.397 3.583 50 30 EHEARO N#Cc1ccc(NC(=O)NC[C@H]2CCC[N@H+](Cc3ccccc3)C2)cc1 ZINC000058218618 564158105 /nfs/dbraw/zinc/15/81/05/564158105.db2.gz OTOAXZYVULXJQQ-LJQANCHMSA-N 1 0 348.450 3.592 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)cc1C#N ZINC000670468621 564163148 /nfs/dbraw/zinc/16/31/48/564163148.db2.gz VPYODLLHBHRFKE-INIZCTEOSA-N 1 0 334.423 3.900 50 30 EHEARO C=CCc1cc(C[N@@H+]2CC[C@@H](O)CC(C)(C)C2)cc(OCC)c1OC ZINC000823358244 1131058155 /nfs/dbraw/zinc/05/81/55/1131058155.db2.gz QJGFORGPBXZAPS-GOSISDBHSA-N 1 0 347.499 3.805 50 30 EHEARO COc1cccc([C@@H]2CCCC[N@@H+]2Cc2cc(C#CCO)cs2)c1 ZINC000828644643 1131443010 /nfs/dbraw/zinc/44/30/10/1131443010.db2.gz QLSWBGZVWJUJEX-FQEVSTJZSA-N 1 0 341.476 3.828 50 30 EHEARO Cc1cnc(C2CC2)n1C[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000581806910 1132369519 /nfs/dbraw/zinc/36/95/19/1132369519.db2.gz CZLJKLLFWZGENK-IBGZPJMESA-N 1 0 334.467 3.853 50 30 EHEARO C=C(C)CN1CC[NH+](C2CCN(c3ccccc3Cl)CC2)CC1 ZINC000952961461 1137483647 /nfs/dbraw/zinc/48/36/47/1137483647.db2.gz FNLTUEVHZWLILY-UHFFFAOYSA-N 1 0 333.907 3.503 50 30 EHEARO C[N@H+](CC(=O)Nc1sc2c(c1C#N)CCCCC2)C1CCCC1 ZINC000053814252 214200394 /nfs/dbraw/zinc/20/03/94/214200394.db2.gz FGGXUOZEYXGQID-UHFFFAOYSA-N 1 0 331.485 3.702 50 30 EHEARO C=CCOc1c(Cl)cc(C[NH2+]Cc2ccnn2C)cc1Cl ZINC000055227562 214292602 /nfs/dbraw/zinc/29/26/02/214292602.db2.gz SMBIDANHILOEDV-UHFFFAOYSA-N 1 0 326.227 3.582 50 30 EHEARO C[C@H](c1cccc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)c1)[NH+](C)C ZINC000067691968 215187081 /nfs/dbraw/zinc/18/70/81/215187081.db2.gz JBLUBIUAQOKSBF-CQSZACIVSA-N 1 0 345.450 3.831 50 30 EHEARO C[N@@H+]1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)cc2C1 ZINC000019907518 212082006 /nfs/dbraw/zinc/08/20/06/212082006.db2.gz ASOUWCBSWMBHIA-UHFFFAOYSA-N 1 0 329.856 3.887 50 30 EHEARO C=CCCC(=O)N1CCC([C@H]2CC[N@H+](CCc3ccccc3)C2)CC1 ZINC000014956464 211776616 /nfs/dbraw/zinc/77/66/16/211776616.db2.gz LOXOTHZIHSYCEX-NRFANRHFSA-N 1 0 340.511 3.756 50 30 EHEARO COc1ccc([C@@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc1O ZINC000012323943 211347072 /nfs/dbraw/zinc/34/70/72/211347072.db2.gz DYYIIOXOLOQDOD-LJQANCHMSA-N 1 0 349.390 3.607 50 30 EHEARO N#Cc1cccc(C2CCN(C(=O)CCC[NH+]3CCCCC3)CC2)c1 ZINC000095364687 218297845 /nfs/dbraw/zinc/29/78/45/218297845.db2.gz OYGORRYYNDPFLG-UHFFFAOYSA-N 1 0 339.483 3.530 50 30 EHEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1ccco1 ZINC000004785742 210278199 /nfs/dbraw/zinc/27/81/99/210278199.db2.gz CQEZNCRBEIZIPU-MPMPPSQCSA-N 1 0 332.450 3.852 50 30 EHEARO C=C(C)C[N@@H+]1CCC=C(CN(C(=O)c2ccc(F)cc2)C2CC2)C1 ZINC000067641782 258010959 /nfs/dbraw/zinc/01/09/59/258010959.db2.gz UMLBJMXTCWNBFI-UHFFFAOYSA-N 1 0 328.431 3.639 50 30 EHEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000004831583 521457825 /nfs/dbraw/zinc/45/78/25/521457825.db2.gz YZTJSYKKMDMTEN-UHFFFAOYSA-N 1 0 346.406 3.701 50 30 EHEARO O=C(C[n+]1csc2ccccc21)c1ccc(Br)cc1 ZINC000006229740 563561760 /nfs/dbraw/zinc/56/17/60/563561760.db2.gz ZSXVOJZXGBZUTL-UHFFFAOYSA-N 1 0 333.230 3.834 50 30 EHEARO CC[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccccc1 ZINC000071754696 563982968 /nfs/dbraw/zinc/98/29/68/563982968.db2.gz KSIRJWWMLUZTCQ-NRFANRHFSA-N 1 0 347.462 3.571 50 30 EHEARO CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc[n+](Cc2ccccc2)c1 ZINC000004569629 564063451 /nfs/dbraw/zinc/06/34/51/564063451.db2.gz VKFNDQSNULYLFF-PGMHBOJBSA-N 1 0 347.398 3.767 50 30 EHEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3cccs3)C2)n1C ZINC000015005042 564074205 /nfs/dbraw/zinc/07/42/05/564074205.db2.gz ZVYLNKAPQOKQFU-CYBMUJFWSA-N 1 0 334.514 3.534 50 30 EHEARO Cc1ccc(C[NH2+]Cc2cc(C#N)cs2)c(OC[C@@H]2CCOC2)c1 ZINC000088753284 564079870 /nfs/dbraw/zinc/07/98/70/564079870.db2.gz VZMDLRGXLGZVFC-OAHLLOKOSA-N 1 0 342.464 3.633 50 30 EHEARO Cc1c[nH+]c(C2CCC2)n1C1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000575548172 1131572674 /nfs/dbraw/zinc/57/26/74/1131572674.db2.gz AGSVAYJNDOJZIV-UHFFFAOYSA-N 1 0 348.450 3.808 50 30 EHEARO Cc1nc(-c2ccc[n+](C)c2)sc1C(=O)C=CNc1ccccc1 ZINC000004052798 210108713 /nfs/dbraw/zinc/10/87/13/210108713.db2.gz ZKOAQJDEQUIWAW-UHFFFAOYSA-O 1 0 336.440 3.752 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@@H](COc3cccc(F)c3)C2)cc(C#N)n1C ZINC000072164269 216052838 /nfs/dbraw/zinc/05/28/38/216052838.db2.gz MPKSUTCKIGQKFP-MRXNPFEDSA-N 1 0 341.430 3.635 50 30 EHEARO C=CCCC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(CC(C)C)cc2)C1 ZINC000011842027 518696691 /nfs/dbraw/zinc/69/66/91/518696691.db2.gz UTTWHWLSYGDXBH-HXUWFJFHSA-N 1 0 328.500 3.932 50 30 EHEARO CC(C)(C)c1ccc(C(=O)C[n+]2cccc(Br)c2)cc1 ZINC000001664851 563400657 /nfs/dbraw/zinc/40/06/57/563400657.db2.gz QBHYECOQTJEGOE-UHFFFAOYSA-N 1 0 333.249 3.917 50 30 EHEARO C[C@@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)[C@@H](c1ccccc1)[NH+](C)C ZINC000187220010 563842967 /nfs/dbraw/zinc/84/29/67/563842967.db2.gz KQYGYLGZHSUSFA-UZLBHIALSA-N 1 0 347.462 3.663 50 30 EHEARO Cc1cc(NCC[NH+]2CCCCC2)n2c3ccccc3nc2c1C#N ZINC000000135290 564132894 /nfs/dbraw/zinc/13/28/94/564132894.db2.gz WHSAPMKHSXPSFA-UHFFFAOYSA-N 1 0 333.439 3.565 50 30 EHEARO N#Cc1ccccc1-c1cccc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000426358260 564134986 /nfs/dbraw/zinc/13/49/86/564134986.db2.gz HFCONROPWZKEQQ-FQEVSTJZSA-N 1 0 345.446 3.536 50 30 EHEARO COc1cc2c(cc1OC)[C@@H]1CC[C@@]3(C)/C(=N/O)CCC[C@H]3[N@@H+]1CC2 ZINC000096028105 564145039 /nfs/dbraw/zinc/14/50/39/564145039.db2.gz NBJFREIVHGTJGX-WGOOSOTESA-N 1 0 344.455 3.786 50 30 EHEARO COc1cccc(-c2nc(C#N)c(NC[C@H](C)[NH+]3CCCCC3)o2)c1 ZINC000096346082 564146871 /nfs/dbraw/zinc/14/68/71/564146871.db2.gz DUXFRYPJXBJQOT-AWEZNQCLSA-N 1 0 340.427 3.508 50 30 EHEARO C=C(C)c1cccc(C(C)(C)NC(=O)NCCC[NH+](CC)CC)c1 ZINC000003257571 564156689 /nfs/dbraw/zinc/15/66/89/564156689.db2.gz SQZBCDDXTIPYIO-UHFFFAOYSA-N 1 0 331.504 3.986 50 30 EHEARO CC(=NN1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccco1 ZINC000004184121 564161064 /nfs/dbraw/zinc/16/10/64/564161064.db2.gz KQTCGRICYMNKIZ-UHFFFAOYSA-N 1 0 333.435 3.975 50 30 EHEARO Cn1ccnc1COc1ccc(C[N@H+](C)Cc2cccc(C#N)c2)cc1 ZINC000054174585 214222551 /nfs/dbraw/zinc/22/25/51/214222551.db2.gz BLYHGKQZVPIPCY-UHFFFAOYSA-N 1 0 346.434 3.503 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)c1ccc(Br)cc1 ZINC000001564605 209760631 /nfs/dbraw/zinc/76/06/31/209760631.db2.gz BRKCDUQPBMQMJU-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO C[C@@H](c1ccc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cc1)[NH+](C)C ZINC000071752425 215809092 /nfs/dbraw/zinc/80/90/92/215809092.db2.gz GYSBCBIOJAYKAU-ZDUSSCGKSA-N 1 0 331.423 3.820 50 30 EHEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CC1(c2ccccc2)CCCC1 ZINC000012278548 211333989 /nfs/dbraw/zinc/33/39/89/211333989.db2.gz GBVIHGZRABHJRN-IBGZPJMESA-N 1 0 326.484 3.655 50 30 EHEARO C=CCOc1ccccc1C[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000002893794 258046971 /nfs/dbraw/zinc/04/69/71/258046971.db2.gz XGCCSGNYVRLRHE-UHFFFAOYSA-N 1 0 341.451 3.943 50 30 EHEARO C=CCn1cc(C[N@@H+](Cc2cccc(C)c2)C[C@@H]2CCCO2)c(C)n1 ZINC000055100140 519277631 /nfs/dbraw/zinc/27/76/31/519277631.db2.gz LOVBLHMHRGJHHX-NRFANRHFSA-N 1 0 339.483 3.867 50 30 EHEARO C[NH+](C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F ZINC000001886642 521792969 /nfs/dbraw/zinc/79/29/69/521792969.db2.gz VAIOZOCLKVMIMN-PRJWTAEASA-N 1 0 328.387 3.527 50 30 investigational EHEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1ccccc1F ZINC000004954664 526815394 /nfs/dbraw/zinc/81/53/94/526815394.db2.gz FEGHMNMWULTEES-UHFFFAOYSA-N 1 0 341.169 3.804 50 30 EHEARO Cc1cc(C)c[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000002854263 563456126 /nfs/dbraw/zinc/45/61/26/563456126.db2.gz VGJLGYZEOUBQSV-UHFFFAOYSA-O 1 0 345.422 3.726 50 30 EHEARO COc1ccc([C@@H]2C/C(=N\O)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000013468142 563698831 /nfs/dbraw/zinc/69/88/31/563698831.db2.gz OYGRPLURZDNYIE-UFBGRXKBSA-N 1 0 340.423 3.946 50 30 EHEARO CCCCCCCCCCn1c[n+](NC(=O)c2ccccc2)cn1 ZINC000101012972 563982901 /nfs/dbraw/zinc/98/29/01/563982901.db2.gz LMDZVWTUNORBAS-UHFFFAOYSA-O 1 0 329.468 3.695 50 30 EHEARO C[N@@H+]1CC[C@H](Cn2ccnc2-c2ccc(-c3ccccc3C#N)o2)C1 ZINC000071746847 563982920 /nfs/dbraw/zinc/98/29/20/563982920.db2.gz BLTSVJZFAAGYFL-HNNXBMFYSA-N 1 0 332.407 3.633 50 30 EHEARO C[N@@H+]1CC[C@H](NC(=O)[C@H]2C[C@@H]2c2cccc(O)c2)[C@@H]1c1ccccc1 ZINC000328588896 563984164 /nfs/dbraw/zinc/98/41/64/563984164.db2.gz RXNVHIXYGHRWJL-FYQPLNBISA-N 1 0 336.435 3.898 50 30 EHEARO C=C(C)c1cccc(C(C)(C)NC(=O)N(C)C2CC[NH+](C)CC2)c1 ZINC000000319258 564074523 /nfs/dbraw/zinc/07/45/23/564074523.db2.gz ZQSOONZLEXDKBF-UHFFFAOYSA-N 1 0 329.488 3.690 50 30 EHEARO N#Cc1cc(NC2CC[NH+](Cc3ccsc3)CC2)ccc1[N+](=O)[O-] ZINC000195565374 564123858 /nfs/dbraw/zinc/12/38/58/564123858.db2.gz AKPMEJLIOAXIAQ-UHFFFAOYSA-N 1 0 342.424 3.604 50 30 EHEARO CN(C[C@@]1(C)CC[N@H+](C)C1)C(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426551340 564135073 /nfs/dbraw/zinc/13/50/73/564135073.db2.gz QFNIHAIBKVRHCX-QFIPXVFZSA-N 1 0 347.462 3.639 50 30 EHEARO C[C@@H](c1ccc(-c2cc(C#N)n(C(F)F)c2)cc1)[NH+]1CCOCC1 ZINC000426632814 564135093 /nfs/dbraw/zinc/13/50/93/564135093.db2.gz AOTIDWXXUGJVBZ-ZDUSSCGKSA-N 1 0 331.366 3.815 50 30 EHEARO C=CCn1c(SCC[NH+](CC)CC)nnc1-c1ccccc1OC ZINC000096003423 564144454 /nfs/dbraw/zinc/14/44/54/564144454.db2.gz ZADNHQLNHXPKDA-UHFFFAOYSA-N 1 0 346.500 3.574 50 30 EHEARO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCC[NH+]1CCCCC1 ZINC000096346292 564146858 /nfs/dbraw/zinc/14/68/58/564146858.db2.gz AMXZVVRBMMDOHF-IAGOWNOFSA-N 1 0 336.439 3.715 50 30 EHEARO COc1ccc(C2(CNC(=O)[C@H]3CCn4cncc4C3)CCC2)cc1 ZINC000329759923 1040684342 /nfs/dbraw/zinc/68/43/42/1040684342.db2.gz PMCOMFQHZCECRG-HNNXBMFYSA-N 1 0 339.439 3.533 50 30 EHEARO C=C(C)C[NH+]1CCN(c2ncnc3sc4c(c32)C[C@@H](C)CC4)CC1 ZINC000004680051 210245868 /nfs/dbraw/zinc/24/58/68/210245868.db2.gz ZFOPPMLWGUFTEV-AWEZNQCLSA-N 1 0 342.512 3.514 50 30 EHEARO C[N+](C)(CC(=O)Nc1sc2c(c1C#N)CCCCC2)C1CCCC1 ZINC000040161597 213277149 /nfs/dbraw/zinc/27/71/49/213277149.db2.gz FTKCISOXUGCRCH-UHFFFAOYSA-O 1 0 346.520 3.846 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@@H](C(=O)CCc3ccccc3)C2)cc(C#N)n1C ZINC000072411281 216204078 /nfs/dbraw/zinc/20/40/78/216204078.db2.gz GPJDQJZMVWJHTL-LJQANCHMSA-N 1 0 349.478 3.619 50 30 EHEARO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[NH2+][C@H](C)C(C)C)c1C#N ZINC000012517075 211396303 /nfs/dbraw/zinc/39/63/03/211396303.db2.gz SPOMMSLYGVPWSR-OAHLLOKOSA-N 1 0 338.455 3.538 50 30 EHEARO C=CCCC(=O)N(CCCn1ccnc1)Cc1ccc(OCC)cc1 ZINC000069369697 258005880 /nfs/dbraw/zinc/00/58/80/258005880.db2.gz DEOLJAAHHJOUAT-UHFFFAOYSA-N 1 0 341.455 3.667 50 30 EHEARO c1ccc(C[NH+]2CCC(N=Nc3nncc4ccccc43)CC2)cc1 ZINC000007785522 258053459 /nfs/dbraw/zinc/05/34/59/258053459.db2.gz IUTGCGBVXCUYLE-UHFFFAOYSA-N 1 0 331.423 3.694 50 30 EHEARO O=C(C[n+]1csc2ccccc21)Nc1ccc(Br)cc1 ZINC000005739573 563548385 /nfs/dbraw/zinc/54/83/85/563548385.db2.gz LBSURFPFXNQUSX-UHFFFAOYSA-O 1 0 348.245 3.590 50 30 EHEARO N#CCCn1cc(C[NH2+]Cc2ccccc2)c(-c2ccc(F)cc2)n1 ZINC000002846483 563455324 /nfs/dbraw/zinc/45/53/24/563455324.db2.gz HCZAPSUFNCVJIG-UHFFFAOYSA-N 1 0 334.398 3.893 50 30 EHEARO Cc1ccc(-c2c[n+](CC(=O)Nc3cccc(C)c3)c3n2CCC3)cc1 ZINC000016974571 563827548 /nfs/dbraw/zinc/82/75/48/563827548.db2.gz NPBLRLJPKZAKLP-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO CC1(C)CC(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000101439692 564019451 /nfs/dbraw/zinc/01/94/51/564019451.db2.gz NEBPBGRWZCIRHI-MRXNPFEDSA-N 1 0 326.484 3.916 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@@H]2CC[N@@H+](C)[C@@H]2c2cccs2)c1 ZINC000106915118 564026731 /nfs/dbraw/zinc/02/67/31/564026731.db2.gz DCJZHOIVFNELDT-YJBOKZPZSA-N 1 0 339.464 3.544 50 30 EHEARO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](C)C ZINC000000551282 564074588 /nfs/dbraw/zinc/07/45/88/564074588.db2.gz YHUOHVWCUKSJFN-UHFFFAOYSA-N 1 0 347.466 3.760 50 30 EHEARO N#CCSCCC[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1 ZINC000074982110 564079696 /nfs/dbraw/zinc/07/96/96/564079696.db2.gz RKWWPJUZHWPCBN-UHFFFAOYSA-N 1 0 336.888 3.882 50 30 EHEARO N#Cc1c2c(sc1NC(=O)C[N@@H+]1CCC[C@@H]3CCCC[C@H]31)CCC2 ZINC000007587369 564117967 /nfs/dbraw/zinc/11/79/67/564117967.db2.gz BGQSRJFKDINVFF-XJKSGUPXSA-N 1 0 343.496 3.702 50 30 EHEARO CC[NH+]1CCN(c2cc(C(C)C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000000536966 564133414 /nfs/dbraw/zinc/13/34/14/564133414.db2.gz KDHIGSLIYMMNDT-UHFFFAOYSA-N 1 0 347.466 3.624 50 30 EHEARO C[NH+]=C(NCc1ccco1)N[C@H](CC1CCOCC1)c1ccccc1 ZINC000170593598 1033282472 /nfs/dbraw/zinc/28/24/72/1033282472.db2.gz MGQXUMIKFNBGOM-LJQANCHMSA-N 1 0 341.455 3.503 50 30 EHEARO Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccco3)[NH+](C)C)o2)cc1 ZINC000027664180 1137977394 /nfs/dbraw/zinc/97/73/94/1137977394.db2.gz XIJMBILRSWGTHT-INIZCTEOSA-N 1 0 336.395 3.830 50 30 EHEARO N#Cc1ccc(/C=C\CNc2cccc(C[NH+]3CCC(O)CC3)c2)cc1 ZINC000222004465 1138235825 /nfs/dbraw/zinc/23/58/25/1138235825.db2.gz SQUNHWWJLOQKLB-RQOWECAXSA-N 1 0 347.462 3.640 50 30 EHEARO N#CC1(NC(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CCCCC1 ZINC000030289792 212695244 /nfs/dbraw/zinc/69/52/44/212695244.db2.gz GFGHQTICJWHCDA-UHFFFAOYSA-N 1 0 347.462 3.708 50 30 EHEARO CN(Cc1cc(C#N)n(C)c1)CC1([NH+]2CCCCC2)CCCCC1 ZINC000072417960 216206100 /nfs/dbraw/zinc/20/61/00/216206100.db2.gz ZQDXQORXEOPPIE-UHFFFAOYSA-N 1 0 328.504 3.517 50 30 EHEARO CCc1nnc(NC2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1CC ZINC000079099287 217192668 /nfs/dbraw/zinc/19/26/68/217192668.db2.gz UPXVJDIFUNSAMZ-UHFFFAOYSA-N 1 0 349.482 3.550 50 30 EHEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH2+]CCCCCc1[nH]nc(N)c1C#N ZINC000009378169 211077257 /nfs/dbraw/zinc/07/72/57/211077257.db2.gz XKDHYEOFUXGLJE-RVKKMQEKSA-N 1 0 331.508 3.627 50 30 EHEARO C=CCC(=O)N(CC)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012004881 258018103 /nfs/dbraw/zinc/01/81/03/258018103.db2.gz SCJUNDRPSQVAHP-GOSISDBHSA-N 1 0 332.463 3.505 50 30 EHEARO Cc1n[nH]c(C2CC[NH+](Cc3ccc(-c4ccccc4C#N)o3)CC2)n1 ZINC000216020686 258072322 /nfs/dbraw/zinc/07/23/22/258072322.db2.gz CTZZVDHULVXCJT-UHFFFAOYSA-N 1 0 347.422 3.624 50 30 EHEARO Clc1cccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)c1 ZINC000015862369 563797311 /nfs/dbraw/zinc/79/73/11/563797311.db2.gz YAFQFNOUYXZVPZ-UHFFFAOYSA-N 1 0 340.858 3.898 50 30 in-vitro EHEARO O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1CN1CCCC1 ZINC000016524192 563976591 /nfs/dbraw/zinc/97/65/91/563976591.db2.gz ZOURJISQPKWYDD-UZYVYHOESA-N 1 0 339.826 3.861 50 30 EHEARO COc1ccc(C[NH2+][C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)nn1 ZINC000408515962 563993047 /nfs/dbraw/zinc/99/30/47/563993047.db2.gz CBNDLASWCQGSLM-HNNXBMFYSA-N 1 0 344.418 3.875 50 30 EHEARO Cn1cc(C[NH2+]Cc2cccc(Cl)c2)c(-c2ccc(C#N)cc2)n1 ZINC000180026572 564007693 /nfs/dbraw/zinc/00/76/93/564007693.db2.gz CFUFSAGOGDJMQJ-UHFFFAOYSA-N 1 0 336.826 3.902 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(O)cc1 ZINC000002268247 564125379 /nfs/dbraw/zinc/12/53/79/564125379.db2.gz YWXQQJZJCANLIC-DZBQEORWSA-N 1 0 338.498 3.560 50 30 EHEARO C=CCCc1ccccc1NC(=O)N1CC[C@H]2[C@@H](CCC[N@H+]2C)C1 ZINC000328589397 564136666 /nfs/dbraw/zinc/13/66/66/564136666.db2.gz IJLOWKLSGULGLK-HKUYNNGSSA-N 1 0 327.472 3.767 50 30 EHEARO C[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H]1CCc2ccccc21 ZINC000029484442 564153545 /nfs/dbraw/zinc/15/35/45/564153545.db2.gz AIZZTOTYMVQDLJ-SFHVURJKSA-N 1 0 339.826 3.769 50 30 EHEARO COc1ccccc1[C@H](C)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000057838615 564156033 /nfs/dbraw/zinc/15/60/33/564156033.db2.gz ALQWOESZHDQXHW-LBPRGKRZSA-N 1 0 343.814 3.510 50 30 EHEARO CC(C)(C)OC(=O)N1CCC([NH2+]C/C=C\c2ccc(C#N)cc2)CC1 ZINC000222004410 1138235778 /nfs/dbraw/zinc/23/57/78/1138235778.db2.gz XAMZYMBRAGNAPB-PLNGDYQASA-N 1 0 341.455 3.561 50 30 EHEARO C=CCOc1ccccc1C[N@H+](CC)Cc1cccn1-c1ncccn1 ZINC000055182884 519067129 /nfs/dbraw/zinc/06/71/29/519067129.db2.gz RDGYKNQERBSLGI-UHFFFAOYSA-N 1 0 348.450 3.854 50 30 EHEARO C=CCc1ccc(OCCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(OC)c1 ZINC000020167903 519136268 /nfs/dbraw/zinc/13/62/68/519136268.db2.gz UBKHTBJCEMMMIX-IAGOWNOFSA-N 1 0 333.472 3.692 50 30 EHEARO N#CCc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000016606292 563817389 /nfs/dbraw/zinc/81/73/89/563817389.db2.gz POBPQGCODWKUCP-UHFFFAOYSA-N 1 0 333.435 3.603 50 30 EHEARO COCC[NH+]1CCC(=NN=C2c3ccccc3-c3ccccc32)CC1 ZINC000083902850 564064450 /nfs/dbraw/zinc/06/44/50/564064450.db2.gz FKOFMJKCHKDQOX-UHFFFAOYSA-N 1 0 333.435 3.603 50 30 EHEARO N#Cc1c(NC(=O)CC[NH+]2CCCCC2)sc2c1CCCCC2 ZINC000007780583 564123146 /nfs/dbraw/zinc/12/31/46/564123146.db2.gz OXWOVVPJHLNSIZ-UHFFFAOYSA-N 1 0 331.485 3.703 50 30 EHEARO CCC1([C@@](O)(C#CC[N@H+](CCO)C(C)C)c2ccccc2)CCCC1 ZINC000002277870 564125624 /nfs/dbraw/zinc/12/56/24/564125624.db2.gz JHQBOABRDQGZJU-JOCHJYFZSA-N 1 0 343.511 3.551 50 30 EHEARO CC(C)[C@H]1C=CC[N@@H+]1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 ZINC000065496730 564134341 /nfs/dbraw/zinc/13/43/41/564134341.db2.gz GJJWOQCNJFYBIQ-LJQANCHMSA-N 1 0 346.434 3.602 50 30 EHEARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000426545277 564135079 /nfs/dbraw/zinc/13/50/79/564135079.db2.gz ZZAPZPFUQMSLRL-HXUWFJFHSA-N 1 0 347.462 3.782 50 30 EHEARO CC(C)[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccccc1 ZINC000024991988 1137967199 /nfs/dbraw/zinc/96/71/99/1137967199.db2.gz DGJKTYARPCZXRD-QGZVFWFLSA-N 1 0 327.453 3.935 50 30 EHEARO C=CCOc1ccc(C[NH2+][C@H]2CCCc3c2cnn3C)cc1Cl ZINC000066972356 215099554 /nfs/dbraw/zinc/09/95/54/215099554.db2.gz VZCUOZFMCQCSNH-INIZCTEOSA-N 1 0 331.847 3.806 50 30 EHEARO Cc1c(C[NH+]2CCN(c3ccc4ccccc4c3)CC2)cc(C#N)n1C ZINC000072157951 216048760 /nfs/dbraw/zinc/04/87/60/216048760.db2.gz DGPCYOBCJWSJRN-UHFFFAOYSA-N 1 0 344.462 3.681 50 30 EHEARO Cc1cccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c1C ZINC000017209531 211959953 /nfs/dbraw/zinc/95/99/53/211959953.db2.gz PIRMIRNEUKIFAQ-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO N#Cc1c2c(sc1NC(=O)CC[NH2+]Cc1ccco1)CCCCC2 ZINC000008394285 210947732 /nfs/dbraw/zinc/94/77/32/210947732.db2.gz JLUACZOBDHRAGM-UHFFFAOYSA-N 1 0 343.452 3.600 50 30 EHEARO C=C(C)CN(CC)C(=O)C1CC[NH+](CCCc2ccccc2)CC1 ZINC000000236145 518592200 /nfs/dbraw/zinc/59/22/00/518592200.db2.gz WGKZQNFMWSSOMW-UHFFFAOYSA-N 1 0 328.500 3.756 50 30 EHEARO C[C@H](NC(=O)c1oc2ccccc2c1C[NH+](C)C)c1ccc(C#N)cc1 ZINC000071905594 563562744 /nfs/dbraw/zinc/56/27/44/563562744.db2.gz SHYBDDNVXNSSKA-AWEZNQCLSA-N 1 0 347.418 3.857 50 30 EHEARO CCCCCOc1ccc(NC(=N)Nc2nc(C)cc(C)n2)cc1 ZINC000054097285 563932781 /nfs/dbraw/zinc/93/27/81/563932781.db2.gz QSABQGQZCAHCHR-UHFFFAOYSA-N 1 0 327.432 3.721 50 30 EHEARO N#CCc1ccc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000097139343 563968148 /nfs/dbraw/zinc/96/81/48/563968148.db2.gz VAVPRMJZIWQNOV-UHFFFAOYSA-N 1 0 330.435 3.701 50 30 EHEARO CCC(CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCCC1 ZINC000024203728 563997701 /nfs/dbraw/zinc/99/77/01/563997701.db2.gz HGRNLFGHYUIIBE-GOSISDBHSA-N 1 0 330.432 3.779 50 30 EHEARO C[C@@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H](C2CC2)O1 ZINC000329896921 564001350 /nfs/dbraw/zinc/00/13/50/564001350.db2.gz CRQAKKFOYCZMGO-SJKOYZFVSA-N 1 0 347.846 3.689 50 30 EHEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](CC)CC ZINC000000547722 564022809 /nfs/dbraw/zinc/02/28/09/564022809.db2.gz DMKNXKIUSPUYQP-UHFFFAOYSA-N 1 0 349.482 3.984 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@@H](c2ccc(C)o2)[NH+]2CCCC2)c1 ZINC000072230590 564063797 /nfs/dbraw/zinc/06/37/97/564063797.db2.gz PBYSZPHEOTXPSZ-SFHVURJKSA-N 1 0 337.423 3.528 50 30 EHEARO C[NH+](C)Cc1ccc([C@@H]2CCCCN2C(=O)c2cccc(C#N)c2)cc1 ZINC000077484919 564134274 /nfs/dbraw/zinc/13/42/74/564134274.db2.gz RZNMUYYFCUBFMQ-NRFANRHFSA-N 1 0 347.462 3.987 50 30 EHEARO COc1cc2c(cc1OC)[C@@H]1CC[C@]3(C)/C(=N/O)CCC[C@H]3[N@@H+]1CC2 ZINC000096028106 564145045 /nfs/dbraw/zinc/14/50/45/564145045.db2.gz NBJFREIVHGTJGX-NGBFUPLGSA-N 1 0 344.455 3.786 50 30 EHEARO CN1c2ccccc2C(C)(C)C1=CC(=O)C[n+]1ccc2c(c1)CCCC2 ZINC000058785028 1032937205 /nfs/dbraw/zinc/93/72/05/1032937205.db2.gz QHJSBCVAARZRRH-HMAPJEAMSA-N 1 0 347.482 3.734 50 30 EHEARO CC(C)(CC[NH+]1CCCCCC1)NC(=O)c1cccc(CC#N)c1 ZINC000185752144 1131595100 /nfs/dbraw/zinc/59/51/00/1131595100.db2.gz XYNYMRBFGBERTE-UHFFFAOYSA-N 1 0 327.472 3.527 50 30 EHEARO C=CC[N@H+](Cc1ccc(C)s1)Cc1cc(OC)c(O)c(OC)c1 ZINC000055358685 214311989 /nfs/dbraw/zinc/31/19/89/214311989.db2.gz JJBGFGDNFPHKTP-UHFFFAOYSA-N 1 0 333.453 3.968 50 30 EHEARO CCCC[NH+](CC#CC[C@H]1C[C@@H](COCCC)OC1=O)CCCC ZINC000004132541 210127962 /nfs/dbraw/zinc/12/79/62/210127962.db2.gz OYSUYIZQIXLHMA-OALUTQOASA-N 1 0 337.504 3.640 50 30 EHEARO N#Cc1c(CN2CCC[N@H+](Cc3ccccc3)CC2)cn2ccccc12 ZINC000036395390 213097311 /nfs/dbraw/zinc/09/73/11/213097311.db2.gz VMWLWJIAXWDXLT-UHFFFAOYSA-N 1 0 344.462 3.519 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccsc1 ZINC000072238605 216077457 /nfs/dbraw/zinc/07/74/57/216077457.db2.gz GPOIGUBVQPMCKK-MRXNPFEDSA-N 1 0 338.436 3.990 50 30 EHEARO C=CCOc1ccc(C(=O)N2CCCC[C@H]2CC[NH+]2CCCC2)cc1 ZINC000021170703 212213791 /nfs/dbraw/zinc/21/37/91/212213791.db2.gz BABRWJDXPABWMX-IBGZPJMESA-N 1 0 342.483 3.732 50 30 EHEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccncc1 ZINC000019791116 212068295 /nfs/dbraw/zinc/06/82/95/212068295.db2.gz TVNZGLNZJSOTEN-HKOYGPOVSA-N 1 0 344.462 3.777 50 30 EHEARO CCc1ccc(C[N@H+](C)CCC(=O)Nc2sccc2C#N)cc1 ZINC000009386921 211079967 /nfs/dbraw/zinc/07/99/67/211079967.db2.gz QXMPDTAAKLLBEJ-UHFFFAOYSA-N 1 0 327.453 3.643 50 30 EHEARO C=CC[NH2+][C@H](c1ccc(Cl)cc1)c1cccc(S(C)(=O)=O)c1 ZINC000095410500 218347469 /nfs/dbraw/zinc/34/74/69/218347469.db2.gz YKBMKRXAPOXBGE-QGZVFWFLSA-N 1 0 335.856 3.609 50 30 EHEARO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)Cc1ccc(F)cc1 ZINC000036101995 518994550 /nfs/dbraw/zinc/99/45/50/518994550.db2.gz GOEXZPJMYXGZBQ-OAQYLSRUSA-N 1 0 343.442 3.700 50 30 EHEARO C=CCc1cc(OC)ccc1OCCOCC[N@@H+]1CCC[C@H](C)C1 ZINC000004905721 519132633 /nfs/dbraw/zinc/13/26/33/519132633.db2.gz HULNRFDPEKZVON-KRWDZBQOSA-N 1 0 333.472 3.551 50 30 EHEARO CCc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000013777923 523879751 /nfs/dbraw/zinc/87/97/51/523879751.db2.gz XQJPOFXFAVWNND-UHFFFAOYSA-N 1 0 331.439 3.834 50 30 EHEARO Cc1cc(N(CCC#N)C(=O)C[NH+]2CCC(C)CC2)ccc1Cl ZINC000028928015 525030533 /nfs/dbraw/zinc/03/05/33/525030533.db2.gz OXDMIQRQNVPGJO-UHFFFAOYSA-N 1 0 333.863 3.627 50 30 EHEARO COc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000017015649 563828317 /nfs/dbraw/zinc/82/83/17/563828317.db2.gz OMACXXCWUPMPFV-INIZCTEOSA-N 1 0 347.438 3.841 50 30 EHEARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 ZINC000005752920 564028160 /nfs/dbraw/zinc/02/81/60/564028160.db2.gz PVLBFEJSDLNPIZ-AWEZNQCLSA-N 1 0 345.512 3.805 50 30 EHEARO C[C@@H](Cn1cccn1)[NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1 ZINC000047702467 564029648 /nfs/dbraw/zinc/02/96/48/564029648.db2.gz ACLBWIBJICJEBS-KRWDZBQOSA-N 1 0 346.434 3.512 50 30 EHEARO CCN(C[C@@H]1CC[N@H+](C)C1)C(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000426369432 564135050 /nfs/dbraw/zinc/13/50/50/564135050.db2.gz VSBYPGTZQCFRHK-GOSISDBHSA-N 1 0 347.462 3.639 50 30 EHEARO COc1ccccc1[C@@H](C)[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000057838616 564156053 /nfs/dbraw/zinc/15/60/53/564156053.db2.gz ALQWOESZHDQXHW-GFCCVEGCSA-N 1 0 343.814 3.510 50 30 EHEARO CC(C)C[N@H+](Cc1ccc(C#CC(C)(C)O)cc1)Cc1ccccn1 ZINC000055402574 214320140 /nfs/dbraw/zinc/32/01/40/214320140.db2.gz IZHDZQWHUXVLRW-UHFFFAOYSA-N 1 0 336.479 3.862 50 30 EHEARO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C ZINC000004136886 210129408 /nfs/dbraw/zinc/12/94/08/210129408.db2.gz QKCDVGCFQAQWRQ-UHFFFAOYSA-N 1 0 347.466 3.760 50 30 EHEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](C)C ZINC000004115357 210123766 /nfs/dbraw/zinc/12/37/66/210123766.db2.gz QXKNAGUFOYVBCV-UHFFFAOYSA-N 1 0 349.482 3.984 50 30 EHEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(F)c(Cl)c3)c12 ZINC000067540548 215160048 /nfs/dbraw/zinc/16/00/48/215160048.db2.gz PPAVYQGXZWEINQ-ZUZCIYMTSA-N 1 0 342.805 3.686 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@@H](c3nc4c(cccc4C)[nH]3)C2)cc(C#N)n1C ZINC000072167336 216057230 /nfs/dbraw/zinc/05/72/30/216057230.db2.gz HBRSLYGYXGOYJG-MRXNPFEDSA-N 1 0 347.466 3.770 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2ccco2)nc1C#N)c1ccsc1 ZINC000072238615 216077269 /nfs/dbraw/zinc/07/72/69/216077269.db2.gz YAGQAPYQAQVHSY-CYBMUJFWSA-N 1 0 328.397 3.583 50 30 EHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H]2c2ccccn2)s1 ZINC000215086044 241106236 /nfs/dbraw/zinc/10/62/36/241106236.db2.gz UNJNMBIHARPHDU-SFHVURJKSA-N 1 0 326.465 3.603 50 30 EHEARO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[NH2+][C@@H](C)C(C)C)c1C#N ZINC000012517076 211396375 /nfs/dbraw/zinc/39/63/75/211396375.db2.gz SPOMMSLYGVPWSR-HNNXBMFYSA-N 1 0 338.455 3.538 50 30 EHEARO C=C(C)C[N@@H+](CC)Cc1nc(-c2ccc(C(=O)OC)cc2)oc1C ZINC000012056503 211284083 /nfs/dbraw/zinc/28/40/83/211284083.db2.gz KCECZAABYRSZRT-UHFFFAOYSA-N 1 0 328.412 3.835 50 30 EHEARO CCOc1ccc([C@@H](C)[NH2+][C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000011708785 211239622 /nfs/dbraw/zinc/23/96/22/211239622.db2.gz WEZOCWYHMKSSFQ-CABCVRRESA-N 1 0 337.423 3.635 50 30 EHEARO C=CC[N@H+]1CCc2c(Cl)c(O)c(O)cc2[C@H](c2ccccc2)C1 ZINC000002539816 258046900 /nfs/dbraw/zinc/04/69/00/258046900.db2.gz HJWHHQIVUHOBQN-INIZCTEOSA-N 1 0 329.827 3.927 50 30 in-vitro EHEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccc3ccccc3c2)cc1 ZINC000004192118 523864762 /nfs/dbraw/zinc/86/47/62/523864762.db2.gz ZXZAGEUPACKMDC-UHFFFAOYSA-N 1 0 334.375 3.520 50 30 EHEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccc(C)cc3C)nc2)cc1 ZINC000002529509 563439692 /nfs/dbraw/zinc/43/96/92/563439692.db2.gz ZFXOEFPTPFODGV-UHFFFAOYSA-N 1 0 333.411 3.544 50 30 EHEARO C[C@H]1C[C@@H](N(C)C(=O)c2cccc(C#N)c2)CC[N@@H+]1Cc1ccccc1 ZINC000071915337 563619027 /nfs/dbraw/zinc/61/90/27/563619027.db2.gz WGEKBLDPUWJVIB-UWJYYQICSA-N 1 0 347.462 3.683 50 30 EHEARO C[C@@H]1C[C@@H](N(C)C(=O)c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000071915328 563619072 /nfs/dbraw/zinc/61/90/72/563619072.db2.gz NHHZGXOFGFIDHU-UTKZUKDTSA-N 1 0 347.462 3.683 50 30 EHEARO Cc1cccc(C)c1NC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000013769464 563722212 /nfs/dbraw/zinc/72/22/12/563722212.db2.gz CEKTUDAXSDHDED-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccc(F)cc1 ZINC000013770182 563722245 /nfs/dbraw/zinc/72/22/45/563722245.db2.gz RLZPAQJKRXBMHX-UHFFFAOYSA-N 1 0 339.365 3.550 50 30 EHEARO C[N@@H+]1CC[C@@H](Cn2ccnc2-c2ccc(-c3ccccc3C#N)o2)C1 ZINC000071746848 563982912 /nfs/dbraw/zinc/98/29/12/563982912.db2.gz BLTSVJZFAAGYFL-OAHLLOKOSA-N 1 0 332.407 3.633 50 30 EHEARO C=CCC[C@H]([NH2+]CC(C)(C)N1CCC([NH+](C)C)CC1)c1ccco1 ZINC000225632969 563995927 /nfs/dbraw/zinc/99/59/27/563995927.db2.gz FAGXGICATAADMH-SFHVURJKSA-N 1 0 333.520 3.681 50 30 EHEARO c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3n2C[C@H]2CO2)cc1 ZINC000000500701 564018979 /nfs/dbraw/zinc/01/89/79/564018979.db2.gz KPTPZRORVFGQLG-IBGZPJMESA-N 1 0 327.407 3.960 50 30 EHEARO N#Cc1cccc(OCC[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)c1 ZINC000048374850 564031674 /nfs/dbraw/zinc/03/16/74/564031674.db2.gz WDBFKAQOEVRULF-QGZVFWFLSA-N 1 0 347.418 3.958 50 30 EHEARO Cc1ccc([C@@H](CCCC#N)[NH2+]C2CN(C(=O)OC(C)(C)C)C2)cc1 ZINC000225634238 564048730 /nfs/dbraw/zinc/04/87/30/564048730.db2.gz OUGDBAGBYVGPAM-GOSISDBHSA-N 1 0 343.471 3.939 50 30 EHEARO Cc1cc(NC[C@@H](C(C)C)[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000012573477 564059959 /nfs/dbraw/zinc/05/99/59/564059959.db2.gz OQAZCKFPDJYBSI-SFHVURJKSA-N 1 0 335.455 3.666 50 30 EHEARO C[C@@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)N2CCC(C#N)CC2)c1 ZINC000299774410 564060783 /nfs/dbraw/zinc/06/07/83/564060783.db2.gz HNUHMRTWHZNXCF-MRXNPFEDSA-N 1 0 340.471 3.828 50 30 EHEARO Cc1cc(O)c(C[N@@H+]2CCCN(c3ccccc3C#N)CC2)cc1C ZINC000084077086 564066221 /nfs/dbraw/zinc/06/62/21/564066221.db2.gz PXMUWGWKVHQQCW-UHFFFAOYSA-N 1 0 335.451 3.593 50 30 EHEARO CC[NH+](CC)CC#CCNC(=O)c1ccccc1Oc1ccccc1 ZINC000075164393 564080978 /nfs/dbraw/zinc/08/09/78/564080978.db2.gz AMNGDAZHZKEKCW-UHFFFAOYSA-N 1 0 336.435 3.554 50 30 EHEARO N#Cc1ccc(N2CC[C@@H]([N@@H+]3CCC[C@H]3c3cccs3)C2=O)cc1 ZINC000089799971 564113918 /nfs/dbraw/zinc/11/39/18/564113918.db2.gz SHGVJRQRDAJCIR-DLBZAZTESA-N 1 0 337.448 3.562 50 30 EHEARO Cc1cc([C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3OCC#N)C2)[nH]n1 ZINC000076059690 564115154 /nfs/dbraw/zinc/11/51/54/564115154.db2.gz XDCAAMRJNYDLRS-CQSZACIVSA-N 1 0 344.846 3.654 50 30 EHEARO CCC[NH+]1CCN(C(=O)Nc2ccccc2S[C@@H](C)CC#N)CC1 ZINC000089959098 564115873 /nfs/dbraw/zinc/11/58/73/564115873.db2.gz CWYRUEAUZZSADJ-HNNXBMFYSA-N 1 0 346.500 3.640 50 30 EHEARO Cc1ccc(CO)cc1NC(=O)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000328590668 564136701 /nfs/dbraw/zinc/13/67/01/564136701.db2.gz LCERFZSVNMEBGY-GOSISDBHSA-N 1 0 338.451 3.988 50 30 EHEARO N#Cc1ccc(N2CCC[C@H]2C2CC[NH+](Cc3ccccc3)CC2)nc1 ZINC000058393046 564158962 /nfs/dbraw/zinc/15/89/62/564158962.db2.gz CPMZGVKZLVWZRM-NRFANRHFSA-N 1 0 346.478 3.834 50 30 EHEARO N#CCc1cccc(C(=O)NCC[NH+]2CCC3(CCCCC3)CC2)c1 ZINC000574143575 1131462999 /nfs/dbraw/zinc/46/29/99/1131462999.db2.gz XCEDEIAMRDRPEC-UHFFFAOYSA-N 1 0 339.483 3.529 50 30 EHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(CCC(=O)NCCOC)CC2)CC1 ZINC000012591949 1137911845 /nfs/dbraw/zinc/91/18/45/1137911845.db2.gz XDAUSQHNCCJIBY-HXUWFJFHSA-N 1 0 348.531 3.544 50 30 EHEARO C=CCCC(=O)N(C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012597608 1137911860 /nfs/dbraw/zinc/91/18/60/1137911860.db2.gz MRYQCJQKLIAFMB-FQEVSTJZSA-N 1 0 348.531 3.615 50 30 EHEARO CC(C)[C@@H](C(=NO)c1ccccc1)[N+](=O)C(C)C(=O)c1ccccc1 ZINC000885816357 1138021338 /nfs/dbraw/zinc/02/13/38/1138021338.db2.gz RDHFONTYNNENPO-FKSNBBNUSA-N 1 0 338.407 3.744 50 30 EHEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCC[C@H]2c2ccsc2)cc1 ZINC000052803853 214147222 /nfs/dbraw/zinc/14/72/22/214147222.db2.gz GCDDJLYPJKKXRX-KRWDZBQOSA-N 1 0 325.437 3.785 50 30 EHEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\O)[C@@H]2C)cc1 ZINC000004375776 210183653 /nfs/dbraw/zinc/18/36/53/210183653.db2.gz OYGRPLURZDNYIE-AGTCFENNSA-N 1 0 340.423 3.946 50 30 EHEARO CC(C)c1cc(NCCC[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000004136882 210129965 /nfs/dbraw/zinc/12/99/65/210129965.db2.gz BDDZOGCAAQKYOG-UHFFFAOYSA-N 1 0 335.455 3.846 50 30 EHEARO O=C(C#Cc1cccc2ccccc12)OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000004029579 210102947 /nfs/dbraw/zinc/10/29/47/210102947.db2.gz WGXDVHFBHAOBKF-IRLDBZIGSA-N 1 0 347.458 3.999 50 30 biogenic EHEARO C=CCN(CC=C)C(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000000819253 209690504 /nfs/dbraw/zinc/69/05/04/209690504.db2.gz CITRPVCYKJGNHN-UHFFFAOYSA-N 1 0 332.875 3.753 50 30 EHEARO N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@@H]21 ZINC000072596755 216279341 /nfs/dbraw/zinc/27/93/41/216279341.db2.gz MZOSAABZAPMSDI-HOCLYGCPSA-N 1 0 329.469 3.505 50 30 EHEARO C/C(=N\N1CC[NH+](Cc2cccc3ccccc32)CC1)c1cccnc1 ZINC000019791049 212067968 /nfs/dbraw/zinc/06/79/68/212067968.db2.gz LNPOBRXJZYGQMS-HKOYGPOVSA-N 1 0 344.462 3.777 50 30 EHEARO C=CCCC(=O)N(C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012597611 211420603 /nfs/dbraw/zinc/42/06/03/211420603.db2.gz MRYQCJQKLIAFMB-HXUWFJFHSA-N 1 0 348.531 3.615 50 30 EHEARO N#Cc1cccc(CN2C[C@H]3CC[C@H](C[N@H+]3Cc3ccccc3)C2)c1 ZINC000095377165 218309796 /nfs/dbraw/zinc/30/97/96/218309796.db2.gz HAEGVDOOJUHHRJ-FCHUYYIVSA-N 1 0 331.463 3.655 50 30 EHEARO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1ccccc1 ZINC000004954731 526814776 /nfs/dbraw/zinc/81/47/76/526814776.db2.gz USGAGBVIDLUVQG-UHFFFAOYSA-N 1 0 337.206 3.594 50 30 EHEARO O=C(C[n+]1cccc2cc(Cl)ccc21)c1cccc([N+](=O)[O-])c1 ZINC000001667271 564003611 /nfs/dbraw/zinc/00/36/11/564003611.db2.gz COFWAOJCUYGIHO-UHFFFAOYSA-N 1 0 327.747 3.572 50 30 EHEARO C#Cc1ccc(C[N@H+]2CCC[C@@](CO)(CCc3ccccc3)C2)cc1 ZINC000015073556 564074235 /nfs/dbraw/zinc/07/42/35/564074235.db2.gz RJEKJUVUOSAKIA-HSZRJFAPSA-N 1 0 333.475 3.875 50 30 EHEARO C#Cc1ccc(C[N@H+]2CCC[C@](CO)(CCc3ccccc3)C2)cc1 ZINC000015073557 564074252 /nfs/dbraw/zinc/07/42/52/564074252.db2.gz RJEKJUVUOSAKIA-QHCPKHFHSA-N 1 0 333.475 3.875 50 30 EHEARO Cc1c(CN2CCC[C@H]2c2nc3cc(C)ccc3[nH]2)cc(C#N)n1C ZINC000077471252 564134276 /nfs/dbraw/zinc/13/42/76/564134276.db2.gz ZKQRIQRDWLJBLY-IBGZPJMESA-N 1 0 333.439 3.727 50 30 EHEARO Cc1cccc(C[N@@H+]2CCC[C@@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 ZINC000426382597 564135043 /nfs/dbraw/zinc/13/50/43/564135043.db2.gz CTZYMAFBVGCYSL-JOCHJYFZSA-N 1 0 346.478 3.754 50 30 EHEARO N#Cc1ccc(N2CCC[C@@H]2C2CC[NH+](Cc3ccccc3)CC2)nc1 ZINC000058393047 564158964 /nfs/dbraw/zinc/15/89/64/564158964.db2.gz CPMZGVKZLVWZRM-OAQYLSRUSA-N 1 0 346.478 3.834 50 30 EHEARO CO[C@H]1CCC[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000193049143 1026695786 /nfs/dbraw/zinc/69/57/86/1026695786.db2.gz QWHNAUPHHYNPBD-NRFANRHFSA-N 1 0 334.463 3.997 50 30 EHEARO CCCNC(=O)c1cccc(C[NH2+][C@H]2CCC[C@H]2C(C)(C)C#N)c1 ZINC000888098202 1043249652 /nfs/dbraw/zinc/24/96/52/1043249652.db2.gz DAEWMGVRVJDSQR-MSOLQXFVSA-N 1 0 327.472 3.634 50 30 EHEARO C=CC[N@@H+](Cc1cc(OC)c(O)c(OC)c1)Cc1ccccc1C ZINC000055283727 214301931 /nfs/dbraw/zinc/30/19/31/214301931.db2.gz OCVFTDCXNBZZCA-UHFFFAOYSA-N 1 0 327.424 3.906 50 30 EHEARO CCCCCCCCN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000097998490 219067499 /nfs/dbraw/zinc/06/74/99/219067499.db2.gz SKRRELKDLFLZAE-UHFFFAOYSA-N 1 0 340.471 3.744 50 30 EHEARO C=CC[N@H+]1CCc2c(Cl)c(O)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000003870318 210082064 /nfs/dbraw/zinc/08/20/64/210082064.db2.gz HJWHHQIVUHOBQN-MRXNPFEDSA-N 1 0 329.827 3.927 50 30 in-vitro EHEARO N#Cc1cccnc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000040160639 213277583 /nfs/dbraw/zinc/27/75/83/213277583.db2.gz SBNWHMBHFYXSDE-KRWDZBQOSA-N 1 0 326.831 3.856 50 30 EHEARO COc1ccc([C@H]2CCC[N@@H+]2[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000037458121 213148442 /nfs/dbraw/zinc/14/84/42/213148442.db2.gz MWJNVGMFLSTTPX-FOIQADDNSA-N 1 0 349.434 3.731 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)cc1C#N ZINC000072151232 216039025 /nfs/dbraw/zinc/03/90/25/216039025.db2.gz SNHKKADMNROIKE-INIZCTEOSA-N 1 0 347.466 3.711 50 30 EHEARO CC[NH+](CC)CCNc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000000211430 209486114 /nfs/dbraw/zinc/48/61/14/209486114.db2.gz QXRWTWIXYRUJSK-UHFFFAOYSA-N 1 0 347.466 3.602 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccccc1F ZINC000004786026 210278900 /nfs/dbraw/zinc/27/89/00/210278900.db2.gz SMGBVEFRSSVHRG-AXLWCPOOSA-N 1 0 340.489 3.993 50 30 EHEARO C=CCC[C@@H](C[N@@H+](C)Cc1cccnc1)Oc1cccc(Cl)n1 ZINC000067725524 258010842 /nfs/dbraw/zinc/01/08/42/258010842.db2.gz HCOUDWQBVCCHFK-INIZCTEOSA-N 1 0 331.847 3.976 50 30 EHEARO COCC1(C[NH+]2CCC(C(=O)Nc3cccc(C)n3)CC2)CCC1 ZINC000328594005 522867892 /nfs/dbraw/zinc/86/78/92/522867892.db2.gz HRZZEBOFECFWBT-UHFFFAOYSA-N 1 0 331.460 3.507 50 30 EHEARO O=C(C[n+]1cccc2ccccc21)Nc1cccc(C(F)(F)F)c1 ZINC000002529496 563439695 /nfs/dbraw/zinc/43/96/95/563439695.db2.gz KVASMXHDFZMAJT-UHFFFAOYSA-O 1 0 331.317 3.785 50 30 EHEARO Cc1n(C)c2ccccc2[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000003014787 563469883 /nfs/dbraw/zinc/46/98/83/563469883.db2.gz NWAPEPJZJARYHX-RIFZZMRRSA-N 1 0 343.491 3.778 50 30 EHEARO C=CCOC1CC[NH+]([C@H](C)c2ccc(NC(=O)NC(C)C)cc2)CC1 ZINC000097165442 563968481 /nfs/dbraw/zinc/96/84/81/563968481.db2.gz BVCHBKMAIWATLP-MRXNPFEDSA-N 1 0 345.487 3.945 50 30 EHEARO CCCCCCCCOC(=O)CNC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000097995494 563970459 /nfs/dbraw/zinc/97/04/59/563970459.db2.gz AEZOYXNADATBOS-UHFFFAOYSA-N 1 0 326.525 3.789 50 30 EHEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1OC ZINC000036097311 564095984 /nfs/dbraw/zinc/09/59/84/564095984.db2.gz JGCNBXCUXIXTHE-SFHVURJKSA-N 1 0 335.488 3.879 50 30 EHEARO CC[NH+](CC)CCCNc1oc(/C=C/c2cccs2)nc1C#N ZINC000007263584 564106089 /nfs/dbraw/zinc/10/60/89/564106089.db2.gz HRGCTZNOIXILLR-CMDGGOBGSA-N 1 0 330.457 3.922 50 30 EHEARO N#Cc1ccc(NC(=O)NC[C@@H]2CCC[N@@H+]2CC2CCCCC2)cc1 ZINC000089781001 564113703 /nfs/dbraw/zinc/11/37/03/564113703.db2.gz JUZFNHBGXWGKFY-IBGZPJMESA-N 1 0 340.471 3.724 50 30 EHEARO CCC[C@@H]1CCC[N@@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC000252475033 564118993 /nfs/dbraw/zinc/11/89/93/564118993.db2.gz QZIRHELQRFXBCX-APWZRJJASA-N 1 0 325.456 3.566 50 30 EHEARO C=CC[N@H+]1CC[C@H](CNC(=O)N(Cc2ccccc2Cl)C2CC2)C1 ZINC000584893692 564131620 /nfs/dbraw/zinc/13/16/20/564131620.db2.gz KUCGHAOAYONNKK-OAHLLOKOSA-N 1 0 347.890 3.522 50 30 EHEARO N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@H]21 ZINC000230113801 564154626 /nfs/dbraw/zinc/15/46/26/564154626.db2.gz MZOSAABZAPMSDI-GOEBONIOSA-N 1 0 329.469 3.505 50 30 EHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1cccs1 ZINC000054237176 214225989 /nfs/dbraw/zinc/22/59/89/214225989.db2.gz NAPSIYAILOTTFW-HNNXBMFYSA-N 1 0 338.436 3.990 50 30 EHEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C ZINC000004115338 210123987 /nfs/dbraw/zinc/12/39/87/210123987.db2.gz MWUVOVGKALFCBK-UHFFFAOYSA-N 1 0 335.455 3.594 50 30 EHEARO COc1cccc([C@@H](CNc2ccc(C#N)c(Cl)c2)[NH+](C)C)c1 ZINC000072087962 216006061 /nfs/dbraw/zinc/00/60/61/216006061.db2.gz HOOOZNHKCUCLGP-GOSISDBHSA-N 1 0 329.831 3.935 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@@H](c3nc4c(cccc4C)[nH]3)C2)cc1C#N ZINC000072131814 216020797 /nfs/dbraw/zinc/02/07/97/216020797.db2.gz JANOFNNPHMXEAR-QGZVFWFLSA-N 1 0 347.466 3.944 50 30 EHEARO CC(C)[C@@H]([NH2+]C[C@H](O)COc1ccc(CC#N)cc1)c1cccs1 ZINC000023677392 212388634 /nfs/dbraw/zinc/38/86/34/212388634.db2.gz PDPYEOBRGPWRTR-QFBILLFUSA-N 1 0 344.480 3.541 50 30 EHEARO C=CCCC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(CC(C)C)cc2)C1 ZINC000011842029 518696398 /nfs/dbraw/zinc/69/63/98/518696398.db2.gz UTTWHWLSYGDXBH-FQEVSTJZSA-N 1 0 328.500 3.932 50 30 EHEARO Cc1ccnc(C[C@H](C)[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)c1 ZINC000055152857 525660053 /nfs/dbraw/zinc/66/00/53/525660053.db2.gz ZCOOZPWEFIGBDC-INIZCTEOSA-N 1 0 342.508 3.637 50 30 EHEARO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1cccs1 ZINC000004845229 526815483 /nfs/dbraw/zinc/81/54/83/526815483.db2.gz RXMRINCMBNJOTM-UHFFFAOYSA-N 1 0 343.235 3.656 50 30 EHEARO N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](C[NH+]1CCCC1)c1ccccc1 ZINC000032770050 563730336 /nfs/dbraw/zinc/73/03/36/563730336.db2.gz HHVGTGSFEBPJKJ-IBGZPJMESA-N 1 0 336.395 3.715 50 30 EHEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1C1CCCCC1)c1ccccc1 ZINC000058152004 563937862 /nfs/dbraw/zinc/93/78/62/563937862.db2.gz KGRRRQZXSXBQIY-FQEVSTJZSA-N 1 0 339.483 3.978 50 30 EHEARO NC(=NOCc1ccccc1F)c1cccc(C[NH+]2CCCCC2)c1 ZINC000060113035 563949662 /nfs/dbraw/zinc/94/96/62/563949662.db2.gz HRLSITPEDUKENI-UHFFFAOYSA-N 1 0 341.430 3.649 50 30 EHEARO N#CC1(NC(=O)C[C@H]2CC[N@H+](Cc3ccccc3)C2)CCSCC1 ZINC000328590311 563984201 /nfs/dbraw/zinc/98/42/01/563984201.db2.gz RLFFNBPCNCUKBY-QGZVFWFLSA-N 1 0 343.496 3.644 50 30 EHEARO C[N@H+](CC(=O)NC1(C#N)CCCCCC1)[C@@H]1CCCc2ccccc21 ZINC000048332568 564031090 /nfs/dbraw/zinc/03/10/90/564031090.db2.gz BRTWWMASRJUNBB-LJQANCHMSA-N 1 0 339.483 3.729 50 30 EHEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccco3)sc2C(C)(C)[NH2+]1 ZINC000002587416 564056212 /nfs/dbraw/zinc/05/62/12/564056212.db2.gz CRWUNCZENBXURR-UHFFFAOYSA-N 1 0 329.425 3.624 50 30 EHEARO C[NH+](C)[C@H](CNC(=O)c1cccc(C#N)c1)c1csc2ccccc21 ZINC000575622435 564083899 /nfs/dbraw/zinc/08/38/99/564083899.db2.gz YTPQTLGQJRKZRX-GOSISDBHSA-N 1 0 349.459 3.806 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@@H](C)CC1=NOC(=O)c1ccc(Cl)c(Cl)c1 ZINC000252624355 564123162 /nfs/dbraw/zinc/12/31/62/564123162.db2.gz PMCBESAVNONELO-ZJUUUORDSA-N 1 0 329.227 3.866 50 30 EHEARO C=C1C[C@H](c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc2)O[C@@H](C)C1 ZINC000012654013 564135394 /nfs/dbraw/zinc/13/53/94/564135394.db2.gz NHCUSKSOSKGMKT-HFSMHLIXSA-N 1 0 345.483 3.708 50 30 biogenic EHEARO C#CCCC1(CCC(=O)Nc2cccc(C[NH+]3CCCCC3)c2)N=N1 ZINC000952882653 1137483415 /nfs/dbraw/zinc/48/34/15/1137483415.db2.gz WLEUSPCHYOBEJH-UHFFFAOYSA-N 1 0 338.455 3.967 50 30 EHEARO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 ZINC000000568300 209667462 /nfs/dbraw/zinc/66/74/62/209667462.db2.gz JBENPGXFKZKQCU-UHFFFAOYSA-N 1 0 325.387 3.791 50 30 EHEARO Cc1c(C[N@@H+]2CCC[C@H](COc3cccc(F)c3)C2)cc(C#N)n1C ZINC000072164268 216053304 /nfs/dbraw/zinc/05/33/04/216053304.db2.gz MPKSUTCKIGQKFP-INIZCTEOSA-N 1 0 341.430 3.635 50 30 EHEARO C#CC[NH2+]Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000022185721 212281472 /nfs/dbraw/zinc/28/14/72/212281472.db2.gz GFDJCCMAFKQXAV-UHFFFAOYSA-N 1 0 335.838 3.975 50 30 EHEARO COc1ccc(-c2nc(CC[NH2+]Cc3ccc(C#N)cc3)co2)cc1 ZINC000078552584 217074138 /nfs/dbraw/zinc/07/41/38/217074138.db2.gz MZQDBNGXTUXXLU-UHFFFAOYSA-N 1 0 333.391 3.554 50 30 EHEARO C[C@@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)[C@H](c1ccccc1)[NH+](C)C ZINC000187220049 563843050 /nfs/dbraw/zinc/84/30/50/563843050.db2.gz KQYGYLGZHSUSFA-OXQOHEQNSA-N 1 0 347.462 3.663 50 30 EHEARO N#CCCN(C(=O)C[N@@H+]1CCC[C@@H]1C1CCCCC1)c1ccccc1 ZINC000058151999 563937883 /nfs/dbraw/zinc/93/78/83/563937883.db2.gz KGRRRQZXSXBQIY-HXUWFJFHSA-N 1 0 339.483 3.978 50 30 EHEARO CN(C[C@H]1CC[N@H+](Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000096433710 563952860 /nfs/dbraw/zinc/95/28/60/563952860.db2.gz ARTJNXGBEIQYQN-LJQANCHMSA-N 1 0 348.450 3.544 50 30 EHEARO C=C1C[C@H](C)O[C@H](c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc2)C1 ZINC000000517758 564020486 /nfs/dbraw/zinc/02/04/86/564020486.db2.gz NHCUSKSOSKGMKT-CUWPLCDZSA-N 1 0 345.483 3.708 50 30 biogenic EHEARO C[C@H](C#N)CNCc1cc(Br)sc1Br ZINC000685943147 564051401 /nfs/dbraw/zinc/05/14/01/564051401.db2.gz DRLPCPXXHDKSFM-ZCFIWIBFSA-N 1 0 338.068 3.522 50 30 EHEARO C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000003265068 564058784 /nfs/dbraw/zinc/05/87/84/564058784.db2.gz WIXQFDTXWYPDSE-KDOFPFPSSA-N 1 0 339.464 3.575 50 30 EHEARO C#CCn1cnc(-c2ccccc2)c1-c1ccc(OC)c(C[NH+](C)C)c1 ZINC000065458129 564066810 /nfs/dbraw/zinc/06/68/10/564066810.db2.gz ZHHZZPNWGRZWOQ-UHFFFAOYSA-N 1 0 345.446 3.921 50 30 EHEARO Cc1ccc2ccccc2c1C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000065394308 564134298 /nfs/dbraw/zinc/13/42/98/564134298.db2.gz JDRJSJGBAHBCGR-UHFFFAOYSA-N 1 0 342.446 3.737 50 30 EHEARO COc1ccc(C[NH+]2CCCC2)cc1Oc1nc(C)cc(C)c1C#N ZINC000067724355 564134886 /nfs/dbraw/zinc/13/48/86/564134886.db2.gz BXDNYLHRMXRYFQ-UHFFFAOYSA-N 1 0 337.423 3.967 50 30 EHEARO O=C1CC(c2ccc(F)cc2)CC(=O)C1[C@H]1[NH2+]CCc2ccccc21 ZINC000020389276 212124841 /nfs/dbraw/zinc/12/48/41/212124841.db2.gz QYOVIQBZEFMAPV-BTYIYWSLSA-N 1 0 337.394 3.971 50 30 EHEARO C[C@H](c1ccc(-c2cc(C#N)n(C(F)F)c2)cc1)[NH+]1CCOCC1 ZINC000426632813 257960480 /nfs/dbraw/zinc/96/04/80/257960480.db2.gz AOTIDWXXUGJVBZ-CYBMUJFWSA-N 1 0 331.366 3.815 50 30 EHEARO Cc1c(CON=C(N)Cc2ccccc2Cl)cccc1[N+](=O)[O-] ZINC000058367194 563943846 /nfs/dbraw/zinc/94/38/46/563943846.db2.gz CVWRSTSYHXUYEE-UHFFFAOYSA-N 1 0 333.775 3.588 50 30 EHEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)Cc1ccco1 ZINC000000268286 563989987 /nfs/dbraw/zinc/98/99/87/563989987.db2.gz DPZVUWYQASLJBW-CCRNYGKSSA-N 1 0 346.477 3.847 50 30 EHEARO C[C@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCCC3)sc2C1 ZINC000005574037 564005735 /nfs/dbraw/zinc/00/57/35/564005735.db2.gz HTKVUBXCZHVJBG-ZDUSSCGKSA-N 1 0 331.485 3.559 50 30 EHEARO CC[NH+](CC)Cc1cccc(NC(=O)CCc2ccc(C#N)cc2)c1 ZINC000024926996 564034521 /nfs/dbraw/zinc/03/45/21/564034521.db2.gz STRNTJRDBCAWRW-UHFFFAOYSA-N 1 0 335.451 3.971 50 30 EHEARO C=CCn1cc(C[N@@H+]2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)cn1 ZINC000065382206 564066772 /nfs/dbraw/zinc/06/67/72/564066772.db2.gz SHXBLAKWPVFCID-FCHUYYIVSA-N 1 0 347.462 3.573 50 30 EHEARO C[C@H]1CCCC[N@+]1(C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000245247796 564088644 /nfs/dbraw/zinc/08/86/44/564088644.db2.gz XLVCCVCBTANNBV-GBXCKJPGSA-N 1 0 334.483 3.945 50 30 EHEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1cccc(OC)c1OC ZINC000036097309 564095995 /nfs/dbraw/zinc/09/59/95/564095995.db2.gz JGCNBXCUXIXTHE-GOSISDBHSA-N 1 0 335.488 3.879 50 30 EHEARO N#Cc1cccc(Cl)c1NC1CC[NH+](Cc2ccccn2)CC1 ZINC000089883716 564114700 /nfs/dbraw/zinc/11/47/00/564114700.db2.gz HEOAGGBHVCRKCI-UHFFFAOYSA-N 1 0 326.831 3.683 50 30 EHEARO CCC[NH+]1CCN(C(=O)Nc2ccccc2S[C@H](C)CC#N)CC1 ZINC000089959101 564115870 /nfs/dbraw/zinc/11/58/70/564115870.db2.gz CWYRUEAUZZSADJ-OAHLLOKOSA-N 1 0 346.500 3.640 50 30 EHEARO CC(C)(C)c1nccc(NC2CCN(c3ccc(C#N)cc3)CC2)n1 ZINC000170652841 564120903 /nfs/dbraw/zinc/12/09/03/564120903.db2.gz FUQGKKSDVPAUEF-UHFFFAOYSA-N 1 0 335.455 3.727 50 30 EHEARO CC1(C(=O)Nc2ccc(CC#N)cc2)CC[NH+](Cc2ccccc2)CC1 ZINC000096012260 564144748 /nfs/dbraw/zinc/14/47/48/564144748.db2.gz UIDMGMATNBGCQS-UHFFFAOYSA-N 1 0 347.462 3.993 50 30 EHEARO COc1ccccc1[C@@H](C)[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000058158436 564157811 /nfs/dbraw/zinc/15/78/11/564157811.db2.gz RZMYAGFKUWSUKW-OAHLLOKOSA-N 1 0 337.423 3.588 50 30 EHEARO CCC[C@H]1CCC[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC000071845383 564175953 /nfs/dbraw/zinc/17/59/53/564175953.db2.gz QZIRHELQRFXBCX-QFBILLFUSA-N 1 0 325.456 3.566 50 30 EHEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@@H]2c2cccc(F)c2)c1 ZINC000828644567 1131443007 /nfs/dbraw/zinc/44/30/07/1131443007.db2.gz FMPTWLGRIQTJFO-LJQANCHMSA-N 1 0 329.440 3.958 50 30 EHEARO CCn1cc(C[NH+]2CCC(c3nc4c(cccc4C)[nH]3)CC2)cc1C#N ZINC000072163716 216051167 /nfs/dbraw/zinc/05/11/67/216051167.db2.gz ISBQWETXZNVVIV-UHFFFAOYSA-N 1 0 347.466 3.944 50 30 EHEARO N#Cc1ccc(C[NH+]2CCC([C@@H](O)CCc3ccccc3)CC2)cc1 ZINC000215311940 241116710 /nfs/dbraw/zinc/11/67/10/241116710.db2.gz QIJJCISXLLSIJR-QFIPXVFZSA-N 1 0 334.463 3.764 50 30 EHEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccncc1 ZINC000020101831 212100439 /nfs/dbraw/zinc/10/04/39/212100439.db2.gz TVNZGLNZJSOTEN-MOHJPFBDSA-N 1 0 344.462 3.777 50 30 EHEARO C=CCn1cc(C[N@@H+](Cc2ccc(OCC)cc2)C2CC2)c(C)n1 ZINC000055369015 519277238 /nfs/dbraw/zinc/27/72/38/519277238.db2.gz IWVJIIFTRVVPEW-UHFFFAOYSA-N 1 0 325.456 3.941 50 30 EHEARO Cn1ncc(C#N)c1/[NH+]=C/N(Cc1ccccc1)Cc1ccccc1 ZINC000013153278 563691457 /nfs/dbraw/zinc/69/14/57/563691457.db2.gz CEXKVSIKJROTPA-CJLVFECKSA-N 1 0 329.407 3.654 50 30 EHEARO COc1ccc([C@@H]2C/C(=N\O)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000013468137 563698818 /nfs/dbraw/zinc/69/88/18/563698818.db2.gz OYGRPLURZDNYIE-QTNVULLISA-N 1 0 340.423 3.946 50 30 EHEARO C[N@H+](CC(=O)N(CCC#N)c1ccccc1)[C@@H]1CCc2ccccc21 ZINC000029810334 563908648 /nfs/dbraw/zinc/90/86/48/563908648.db2.gz QTWLPKGQHNYJOR-HXUWFJFHSA-N 1 0 333.435 3.553 50 30 EHEARO CCCCCCCCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000100857527 563920205 /nfs/dbraw/zinc/92/02/05/563920205.db2.gz WOYOHORHFARZPK-UHFFFAOYSA-O 1 0 349.495 3.537 50 30 EHEARO N#Cc1c(N)nc(-c2cccc(C(F)(F)F)c2)cc1C1CC[NH2+]CC1 ZINC000071661413 563966490 /nfs/dbraw/zinc/96/64/90/563966490.db2.gz VYQJBGTUZBEOOZ-UHFFFAOYSA-N 1 0 346.356 3.688 50 30 EHEARO C[C@H](c1ccc(F)c(F)c1)[N@H+](C)CCC(=O)Nc1sccc1C#N ZINC000024250611 563999147 /nfs/dbraw/zinc/99/91/47/563999147.db2.gz OTEXNZRJIOOBOQ-LLVKDONJSA-N 1 0 349.406 3.920 50 30 EHEARO C[N@H+](CC(=O)NC1(C#N)CCCCCC1)[C@H]1CCCc2ccccc21 ZINC000048332569 564031060 /nfs/dbraw/zinc/03/10/60/564031060.db2.gz BRTWWMASRJUNBB-IBGZPJMESA-N 1 0 339.483 3.729 50 30 EHEARO C[C@@H](C#N)CNCc1cc(Br)sc1Br ZINC000685943139 564051382 /nfs/dbraw/zinc/05/13/82/564051382.db2.gz DRLPCPXXHDKSFM-LURJTMIESA-N 1 0 338.068 3.522 50 30 EHEARO N#Cc1ccc(N2CC[C@H]([N@@H+]3CCC[C@H]3c3cccs3)C2=O)cc1 ZINC000249116872 564103648 /nfs/dbraw/zinc/10/36/48/564103648.db2.gz SHGVJRQRDAJCIR-IRXDYDNUSA-N 1 0 337.448 3.562 50 30 EHEARO CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)N(C)C)o1 ZINC000238900805 564105622 /nfs/dbraw/zinc/10/56/22/564105622.db2.gz KCYDPAJCUBIULX-HNNXBMFYSA-N 1 0 334.370 3.663 50 30 EHEARO CN(C[C@]1(C)CC[N@H+](C)C1)C(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426551339 564135095 /nfs/dbraw/zinc/13/50/95/564135095.db2.gz QFNIHAIBKVRHCX-JOCHJYFZSA-N 1 0 347.462 3.639 50 30 EHEARO C[N@@H+]1CC[C@H](NC(=O)[C@H]2C[C@@H]2c2cccc(O)c2)[C@H]1c1ccccc1 ZINC000328588889 564136648 /nfs/dbraw/zinc/13/66/48/564136648.db2.gz RXNVHIXYGHRWJL-FUMNGEBKSA-N 1 0 336.435 3.898 50 30 EHEARO CC(C)CC[N@H+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000069416011 564169263 /nfs/dbraw/zinc/16/92/63/564169263.db2.gz QMOPEDFQYFRRTD-UHFFFAOYSA-N 1 0 333.501 3.805 50 30 EHEARO COc1ccc([C@H]2CCC[N@@H+]2[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000024715981 568418194 /nfs/dbraw/zinc/41/81/94/568418194.db2.gz MWJNVGMFLSTTPX-MGPUTAFESA-N 1 0 349.434 3.731 50 30 EHEARO N#Cc1ccc(/C=C/CNc2cccc(C[NH+]3CCC(O)CC3)c2)cc1 ZINC000089788954 1035031374 /nfs/dbraw/zinc/03/13/74/1035031374.db2.gz SQUNHWWJLOQKLB-DUXPYHPUSA-N 1 0 347.462 3.640 50 30 EHEARO Cc1cnc(C2C[NH+](Cc3ccc(C#N)cc3)C2)n1Cc1ccccc1 ZINC000581812701 1132366279 /nfs/dbraw/zinc/36/62/79/1132366279.db2.gz HMOVVCICALHPNZ-UHFFFAOYSA-N 1 0 342.446 3.711 50 30 EHEARO C/C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)c1ccco1 ZINC000020130133 212104259 /nfs/dbraw/zinc/10/42/59/212104259.db2.gz KQTCGRICYMNKIZ-XLNRJJMWSA-N 1 0 333.435 3.975 50 30 EHEARO OCC1(CCc2ccccc2)CC[NH+](CC#Cc2ccccc2)CC1 ZINC000012387331 211364986 /nfs/dbraw/zinc/36/49/86/211364986.db2.gz PRZNDTKZHWSZES-UHFFFAOYSA-N 1 0 333.475 3.745 50 30 EHEARO N#Cc1ccc(N2CCC([NH2+]Cc3ccc(F)cc3Cl)CC2)nc1 ZINC000095425768 218367786 /nfs/dbraw/zinc/36/77/86/218367786.db2.gz YLMRNONYGWHKPJ-UHFFFAOYSA-N 1 0 344.821 3.504 50 30 EHEARO C#CC[C@H]([NH2+]C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1 ZINC000095441240 218385310 /nfs/dbraw/zinc/38/53/10/218385310.db2.gz KBWRSZCVZMSKMU-MJGOQNOKSA-N 1 0 342.483 3.988 50 30 EHEARO CN(c1ccccc1CNc1ccc(CC#N)cc1)C1CC[NH+](C)CC1 ZINC000185157209 564073007 /nfs/dbraw/zinc/07/30/07/564073007.db2.gz WWVOGDKAICZCSI-UHFFFAOYSA-N 1 0 348.494 3.895 50 30 EHEARO CCCC[NH+](CCC#C[C@@H]1C[C@H](COCCC)OC1=O)CCCC ZINC000075279568 564081438 /nfs/dbraw/zinc/08/14/38/564081438.db2.gz NJVNPJGDEHBPNO-RTBURBONSA-N 1 0 337.504 3.640 50 30 EHEARO C=CCC[C@H](O)C[N@@H+](CCC(C)C)Cc1cc(OC)cc(OC)c1 ZINC000036095149 564095896 /nfs/dbraw/zinc/09/58/96/564095896.db2.gz IRVMIROHBPAEEE-SFHVURJKSA-N 1 0 335.488 3.879 50 30 EHEARO CC1(C)Cc2c(C#N)c(N=CN3CCCCC3)sc2C(C)(C)[NH2+]1 ZINC000013113848 564100495 /nfs/dbraw/zinc/10/04/95/564100495.db2.gz QHANFIOKHGCNBP-UHFFFAOYSA-N 1 0 330.501 3.925 50 30 EHEARO CN(C(=O)C[N@H+](C)[C@@H]1CCCc2ccccc21)C1(C#N)CCCCC1 ZINC000008339512 564164571 /nfs/dbraw/zinc/16/45/71/564164571.db2.gz IIWXDYIPPZPCNX-LJQANCHMSA-N 1 0 339.483 3.681 50 30 EHEARO C[C@H](c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1cccc(F)c1 ZINC000008580316 564165825 /nfs/dbraw/zinc/16/58/25/564165825.db2.gz CQEBDJKIWNUQBK-CQSZACIVSA-N 1 0 346.475 3.763 50 30 EHEARO C=CCOc1c(Br)cc(C[NH2+]C(C)(C)C)cc1OC ZINC000004670813 210242350 /nfs/dbraw/zinc/24/23/50/210242350.db2.gz JHMVGEVMFRFTLQ-UHFFFAOYSA-N 1 0 328.250 3.911 50 30 EHEARO C=CC[N@H+](Cc1ccco1)C[C@@]1(c2cccc(OC)c2)CCOC1 ZINC000055042456 258014797 /nfs/dbraw/zinc/01/47/97/258014797.db2.gz BCCREUVUKPLPCB-FQEVSTJZSA-N 1 0 327.424 3.635 50 30 EHEARO [NH2+]=C(NC[C@@H]1CCCO1)SCc1csc(C2CCCCC2)n1 ZINC000055062376 258061201 /nfs/dbraw/zinc/06/12/01/258061201.db2.gz IYJAUTDYYGGBEQ-AWEZNQCLSA-N 1 0 339.530 3.918 50 30 EHEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2-c2ccccc2)cc1 ZINC000005013578 523369942 /nfs/dbraw/zinc/36/99/42/523369942.db2.gz UXOVBYZKJZOTFK-UHFFFAOYSA-N 1 0 346.386 3.840 50 30 EHEARO CCC[C@@H]1CCC[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)CC1 ZINC000060904175 563984260 /nfs/dbraw/zinc/98/42/60/563984260.db2.gz QZIRHELQRFXBCX-VQIMIIECSA-N 1 0 325.456 3.566 50 30 EHEARO C[C@@H]([NH2+]CCCCC#N)c1cc2c(cc1Br)OCCO2 ZINC000180474694 564013379 /nfs/dbraw/zinc/01/33/79/564013379.db2.gz DOPYZGRAUWKPDW-LLVKDONJSA-N 1 0 339.233 3.565 50 30 EHEARO C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CC[NH2+]CC1 ZINC000077010828 564064429 /nfs/dbraw/zinc/06/44/29/564064429.db2.gz KHVOYLUHOXBDEW-UHFFFAOYSA-N 1 0 348.490 3.877 50 30 EHEARO CCC1([C@](O)(C#CC[N@H+](CCO)C(C)C)c2ccccc2)CCCC1 ZINC000002277871 564125629 /nfs/dbraw/zinc/12/56/29/564125629.db2.gz JHQBOABRDQGZJU-QFIPXVFZSA-N 1 0 343.511 3.551 50 30 EHEARO Cc1cccc(C[N@@H+]2CCC[C@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 ZINC000426382598 564135040 /nfs/dbraw/zinc/13/50/40/564135040.db2.gz CTZYMAFBVGCYSL-QFIPXVFZSA-N 1 0 346.478 3.754 50 30 EHEARO C=CCCc1ccccc1NC(=O)N1CC[C@@H]2[C@H](CCC[N@H+]2C)C1 ZINC000328589398 564136675 /nfs/dbraw/zinc/13/66/75/564136675.db2.gz IJLOWKLSGULGLK-IEBWSBKVSA-N 1 0 327.472 3.767 50 30 EHEARO C[C@H]([NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1)[C@@H](C)c1ccccc1 ZINC000095466631 564141059 /nfs/dbraw/zinc/14/10/59/564141059.db2.gz UUVBHGPCJUKDIM-CABCVRRESA-N 1 0 332.407 3.890 50 30 EHEARO Cc1cc(C(F)(F)F)c(C#N)c(SCC[NH+]2CCCCC2)n1 ZINC000004733884 210264248 /nfs/dbraw/zinc/26/42/48/210264248.db2.gz OZHAZBHTDJICIG-UHFFFAOYSA-N 1 0 329.391 3.859 50 30 EHEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc4occc4c3)c12 ZINC000067886604 215242894 /nfs/dbraw/zinc/24/28/94/215242894.db2.gz ODCFCVQSRABBJW-XJKSGUPXSA-N 1 0 330.391 3.640 50 30 EHEARO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1nc(-c2ccc3c(c2)OCO3)no1 ZINC000012299611 211337760 /nfs/dbraw/zinc/33/77/60/211337760.db2.gz YOSLAYUTDNISQE-UKRRQHHQSA-N 1 0 339.395 3.560 50 30 EHEARO N#Cc1ccc(NC(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)cc1Cl ZINC000119759952 221393433 /nfs/dbraw/zinc/39/34/33/221393433.db2.gz SLOJWFDWKXSYOY-AWEZNQCLSA-N 1 0 346.862 3.551 50 30 EHEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)cc1 ZINC000005675759 523594735 /nfs/dbraw/zinc/59/47/35/523594735.db2.gz NWVWCLGWKXEUIP-UHFFFAOYSA-N 1 0 339.802 3.581 50 30 EHEARO N#Cc1ccc(NC(=O)CC[N@@H+]2CCOCC23CCCC3)cc1Cl ZINC000328914569 563974352 /nfs/dbraw/zinc/97/43/52/563974352.db2.gz IZOREYWNLGGMLM-UHFFFAOYSA-N 1 0 347.846 3.835 50 30 EHEARO C[C@@H]1C[N@H+](Cc2ccccc2)Cc2c1nc(N)c(C#N)c2-c1ccco1 ZINC000071759885 563983049 /nfs/dbraw/zinc/98/30/49/563983049.db2.gz JLGOXGPWUKDNKP-CQSZACIVSA-N 1 0 344.418 3.915 50 30 EHEARO COc1cccc(C2=CC[N@H+](CCCC3(C#N)CCOCC3)CC2)c1 ZINC000328586572 563983982 /nfs/dbraw/zinc/98/39/82/563983982.db2.gz GKXKKTLXAOWXIB-UHFFFAOYSA-N 1 0 340.467 3.885 50 30 EHEARO COc1cc(C)c([C@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)cc1OC ZINC000179620842 564002237 /nfs/dbraw/zinc/00/22/37/564002237.db2.gz DSDRVDAKAZRFTC-ZDUSSCGKSA-N 1 0 328.387 3.874 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N2CCC[C@H]2c2cccc3ccccc32)CC1 ZINC000058299482 564065211 /nfs/dbraw/zinc/06/52/11/564065211.db2.gz BRKSBWHFTYGOPC-QFIPXVFZSA-N 1 0 346.474 3.849 50 30 EHEARO C[C@H](N[C@@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943175 564084224 /nfs/dbraw/zinc/08/42/24/564084224.db2.gz VEKXEBSGNVUOIR-MGPLVRAMSA-N 1 0 348.233 3.742 50 30 EHEARO CCO[C@@H]1C[C@@H]([NH2+][C@@H](CCC#N)c2ccc(OC)cc2)C12CCC2 ZINC000095940797 564142023 /nfs/dbraw/zinc/14/20/23/564142023.db2.gz RVSALFWBQWURFO-IPMKNSEASA-N 1 0 328.456 3.977 50 30 EHEARO CN1c2ccccc2C(C)(C)C1=CC(=O)C[n+]1ccc2c(c1)CCCC2 ZINC000103373729 1139163284 /nfs/dbraw/zinc/16/32/84/1139163284.db2.gz QHJSBCVAARZRRH-HYARGMPZSA-N 1 0 347.482 3.734 50 30 EHEARO C#CC[C@@H]([NH2+]C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1 ZINC000095441242 218385382 /nfs/dbraw/zinc/38/53/82/218385382.db2.gz KBWRSZCVZMSKMU-IEBWSBKVSA-N 1 0 342.483 3.988 50 30 EHEARO O[C@](C#CC[NH+]1CCCCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004819556 210285714 /nfs/dbraw/zinc/28/57/14/210285714.db2.gz HHMYHBDQZUAFQB-JOCHJYFZSA-N 1 0 337.438 3.941 50 30 EHEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1cc(C)nc(CC)n1 ZINC000067713871 258011345 /nfs/dbraw/zinc/01/13/45/258011345.db2.gz JAXWORCKKMOFSL-GOSISDBHSA-N 1 0 340.471 3.588 50 30 EHEARO C=CCC(=O)N(CC)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012004885 258017702 /nfs/dbraw/zinc/01/77/02/258017702.db2.gz SCJUNDRPSQVAHP-SFHVURJKSA-N 1 0 332.463 3.505 50 30 EHEARO Cc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000004954767 526236886 /nfs/dbraw/zinc/23/68/86/526236886.db2.gz DBTCBKHBIMQLRG-UHFFFAOYSA-N 1 0 337.206 3.974 50 30 EHEARO O=C(C[n+]1cccc(Br)c1)c1cc(Cl)ccc1Cl ZINC000001665668 563400622 /nfs/dbraw/zinc/40/06/22/563400622.db2.gz FLPGHLFOHJTMHN-UHFFFAOYSA-N 1 0 346.031 3.926 50 30 EHEARO C[C@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc(Br)c1 ZINC000001955968 563417233 /nfs/dbraw/zinc/41/72/33/563417233.db2.gz CBPLGOMASLLAAE-SNVBAGLBSA-N 1 0 325.613 3.834 50 30 EHEARO N#Cc1cc([N+](=O)[O-])ccc1N[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000032770051 563730327 /nfs/dbraw/zinc/73/03/27/563730327.db2.gz HHVGTGSFEBPJKJ-LJQANCHMSA-N 1 0 336.395 3.715 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@H]2CC[N@@H+](C)[C@H]2c2cccs2)c1 ZINC000072291987 563909285 /nfs/dbraw/zinc/90/92/85/563909285.db2.gz DCJZHOIVFNELDT-CRAIPNDOSA-N 1 0 339.464 3.544 50 30 EHEARO COc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3C(C)(C)C)cc1C#N ZINC000076042771 563921353 /nfs/dbraw/zinc/92/13/53/563921353.db2.gz AFGWYVRYETVCTL-QGZVFWFLSA-N 1 0 338.455 3.686 50 30 EHEARO CC1(C)CC(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC(C)(C)[NH2+]1 ZINC000101439694 564019447 /nfs/dbraw/zinc/01/94/47/564019447.db2.gz NEBPBGRWZCIRHI-INIZCTEOSA-N 1 0 326.484 3.916 50 30 EHEARO C[C@H]([NH2+]Cc1ccc(N2CCCCC2=O)cc1)c1cccc(C#N)c1 ZINC000181557355 564019471 /nfs/dbraw/zinc/01/94/71/564019471.db2.gz BNACUZPEYIYYIX-INIZCTEOSA-N 1 0 333.435 3.926 50 30 EHEARO N#Cc1cccc(C[NH2+]Cc2ccc(OCc3ccccn3)cc2)c1 ZINC000048751763 564032233 /nfs/dbraw/zinc/03/22/33/564032233.db2.gz RAWKDOINIGDXEW-UHFFFAOYSA-N 1 0 329.403 3.822 50 30 EHEARO N#Cc1cccc(C[NH2+][C@@H]2CCCc3c2cnn3Cc2ccccc2)c1 ZINC000027222939 564119169 /nfs/dbraw/zinc/11/91/69/564119169.db2.gz XGVDTCWOLUMELI-OAQYLSRUSA-N 1 0 342.446 3.970 50 30 EHEARO C=CCN(C)C(=O)NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccc(Cl)c1 ZINC000195571322 564123902 /nfs/dbraw/zinc/12/39/02/564123902.db2.gz QZFDAUGRYHUDJB-DOTOQJQBSA-N 1 0 335.879 3.550 50 30 EHEARO COc1cccc(-c2nc(C#N)c(NC[C@@H](C)[NH+]3CCCCC3)o2)c1 ZINC000096346084 564146867 /nfs/dbraw/zinc/14/68/67/564146867.db2.gz DUXFRYPJXBJQOT-CQSZACIVSA-N 1 0 340.427 3.508 50 30 EHEARO N#Cc1ccc(NC(=O)NC[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cc1 ZINC000058218619 564158100 /nfs/dbraw/zinc/15/81/00/564158100.db2.gz OTOAXZYVULXJQQ-IBGZPJMESA-N 1 0 348.450 3.592 50 30 EHEARO COc1ccc2nc(SCC[NH+]3CCCCC3)c(C#N)cc2c1 ZINC000004125448 210128269 /nfs/dbraw/zinc/12/82/69/210128269.db2.gz CRKPCMCPHBZAIH-UHFFFAOYSA-N 1 0 327.453 3.693 50 30 EHEARO C=CCOc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3C)cc1Cl ZINC000066972355 215099699 /nfs/dbraw/zinc/09/96/99/215099699.db2.gz VZCUOZFMCQCSNH-MRXNPFEDSA-N 1 0 331.847 3.806 50 30 EHEARO Cc1nnc(NCc2ccc(C[NH+]3CCC(C)CC3)cc2)c(C#N)c1C ZINC000029529495 212671588 /nfs/dbraw/zinc/67/15/88/212671588.db2.gz VYJTVDCPGIQESV-UHFFFAOYSA-N 1 0 349.482 3.809 50 30 EHEARO CC[NH+](CC)CCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N ZINC000020446649 212129829 /nfs/dbraw/zinc/12/98/29/212129829.db2.gz PEMCGOMFUZXDNE-DHZHZOJOSA-N 1 0 342.418 4.000 50 30 EHEARO Cc1cc(NCC(C)(C)C[NH+](C)C)n2c3ccccc3nc2c1C#N ZINC000012741940 211442197 /nfs/dbraw/zinc/44/21/97/211442197.db2.gz JTHVGZGIWUVOEF-UHFFFAOYSA-N 1 0 335.455 3.667 50 30 EHEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cccc(Cl)c1)CC2 ZINC000091848882 218077512 /nfs/dbraw/zinc/07/75/12/218077512.db2.gz UAMZHXBLVZPQIK-UHFFFAOYSA-N 1 0 332.875 3.731 50 30 EHEARO CC(C)(C)C1CCC([NH2+]CCCCCc2[nH]nc(N)c2C#N)CC1 ZINC000009378236 211077962 /nfs/dbraw/zinc/07/79/62/211077962.db2.gz IXVAYUHHYTZJNX-UHFFFAOYSA-N 1 0 331.508 3.771 50 30 EHEARO CC1(C)[C@H]2CC[C@H](C2)[C@]1(C)NC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000004815386 210284786 /nfs/dbraw/zinc/28/47/86/210284786.db2.gz ROMHPUVAZGVPHJ-UEXGIBASSA-O 1 0 329.508 3.594 50 30 EHEARO C[NH+](C)CCO/N=C(/C=C\c1ccc(O)cc1)c1ccccc1F ZINC000004791639 521793347 /nfs/dbraw/zinc/79/33/47/521793347.db2.gz VAIOZOCLKVMIMN-VJEYCFHASA-N 1 0 328.387 3.527 50 30 EHEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(F)cc1 ZINC000001666172 563400680 /nfs/dbraw/zinc/40/06/80/563400680.db2.gz DQGTVBRLVQPVCK-UHFFFAOYSA-N 1 0 345.191 3.912 50 30 EHEARO O=C(/C=C/c1ccccc1OCC[NH+]1CCCCC1)c1cccnc1 ZINC000004566659 563505279 /nfs/dbraw/zinc/50/52/79/563505279.db2.gz FPSDEAYDNMNMJQ-ZHACJKMWSA-N 1 0 336.435 3.842 50 30 EHEARO C[C@@H]1C[C@@H](N(C)C(=O)c2cccc(C#N)c2)CC[N@@H+]1Cc1ccccc1 ZINC000071915336 563619047 /nfs/dbraw/zinc/61/90/47/563619047.db2.gz WGEKBLDPUWJVIB-UTKZUKDTSA-N 1 0 347.462 3.683 50 30 EHEARO Clc1ccc(CN=C2Nc3ccccc3NC23CC[NH2+]CC3)cc1 ZINC000032918740 563914529 /nfs/dbraw/zinc/91/45/29/563914529.db2.gz UOGTYRFKIGGTDW-UHFFFAOYSA-N 1 0 340.858 3.898 50 30 EHEARO CCCCc1nc(-c2c(C)c(-c3ccccn3)nc(N)c2C#N)c[nH]1 ZINC000071759627 563983061 /nfs/dbraw/zinc/98/30/61/563983061.db2.gz RWOCOCYZBPNFLY-UHFFFAOYSA-N 1 0 332.411 3.639 50 30 EHEARO CCCC[N@@H+]1CCCC[C@@H]1C(=O)NCCOc1cncc(Cl)c1 ZINC000328591497 563984238 /nfs/dbraw/zinc/98/42/38/563984238.db2.gz MJJIIYMCVPBONY-MRXNPFEDSA-N 1 0 339.867 3.725 50 30 EHEARO CCN/C(=[NH+]\CC)SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008328256 564016108 /nfs/dbraw/zinc/01/61/08/564016108.db2.gz GUIFUBZKKXJHTR-UHFFFAOYSA-N 1 0 334.272 3.651 50 30 EHEARO C/[NH+]=C1/SCCN1CCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000106726304 564026627 /nfs/dbraw/zinc/02/66/27/564026627.db2.gz FQUHMZXIXUWGGV-FOWTUZBSSA-N 1 0 348.255 3.577 50 30 EHEARO N#Cc1ccc(C[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)cc1 ZINC000048709973 564032078 /nfs/dbraw/zinc/03/20/78/564032078.db2.gz RLPYIFYYDSNLAG-NRFANRHFSA-N 1 0 342.446 3.970 50 30 EHEARO c1ccc2nc(N=NC3CC[NH+](Cc4cccnc4)CC3)ccc2c1 ZINC000063356151 564057249 /nfs/dbraw/zinc/05/72/49/564057249.db2.gz HVSYHRXIZCLYQR-UHFFFAOYSA-N 1 0 331.423 3.694 50 30 EHEARO FC(F)(F)c1ccccc1C=NN1CCN(Cc2ccccc2)CC1 ZINC000239222123 564088026 /nfs/dbraw/zinc/08/80/26/564088026.db2.gz UKFXNEPDUKJVAV-UHFFFAOYSA-N 1 0 347.384 3.857 50 30 EHEARO COc1ccccc1C[NH2+]Cc1ccc(OC)c(OCCCC#N)c1 ZINC000064613236 564094517 /nfs/dbraw/zinc/09/45/17/564094517.db2.gz AMCRKACTZAYKQB-UHFFFAOYSA-N 1 0 340.423 3.676 50 30 EHEARO C[C@H]1C[N@H+](C)[C@@H](C)CC1=NOC(=O)c1ccc(Cl)c(Cl)c1 ZINC000252624353 564123143 /nfs/dbraw/zinc/12/31/43/564123143.db2.gz PMCBESAVNONELO-UWVGGRQHSA-N 1 0 329.227 3.866 50 30 EHEARO C[NH+]=C(NCc1coc(-c2ccccc2)n1)N[C@@H](C)c1cccs1 ZINC000095962992 1031158473 /nfs/dbraw/zinc/15/84/73/1031158473.db2.gz GQTMPYKCICUDQJ-ZDUSSCGKSA-N 1 0 340.452 3.829 50 30 EHEARO Cc1cnc(C[C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)n1CC1CC1 ZINC000575545923 1131568839 /nfs/dbraw/zinc/56/88/39/1131568839.db2.gz OQQQCCQQRJXJKR-HXUWFJFHSA-N 1 0 334.467 3.538 50 30 EHEARO Cc1ccnc(C[C@H](C)[N@H+](C)Cc2ccc(C#CC(C)(C)O)cc2)c1 ZINC000055386270 214315646 /nfs/dbraw/zinc/31/56/46/214315646.db2.gz GEQYIDVWLXTCOZ-SFHVURJKSA-N 1 0 336.479 3.575 50 30 EHEARO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1ccc(C[NH+]2CCCC2)s1 ZINC000071712116 215797745 /nfs/dbraw/zinc/79/77/45/215797745.db2.gz SDCDJWWCNUIQKG-UHFFFAOYSA-N 1 0 349.463 3.855 50 30 EHEARO C=CCn1c(C[NH+]2CCC3(CCOCC3)CC2)nc2ccccc21 ZINC000072128246 216019784 /nfs/dbraw/zinc/01/97/84/216019784.db2.gz BFILOFJFNLCGFG-UHFFFAOYSA-N 1 0 325.456 3.615 50 30 EHEARO C[NH+](C)CCCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000006760224 210705643 /nfs/dbraw/zinc/70/56/43/210705643.db2.gz JYZWLWHRRALZBU-UHFFFAOYSA-N 1 0 334.467 3.863 50 30 EHEARO C=C(C)CN(CC)C(=O)C1CC[NH+](C[C@H](C)c2ccccc2)CC1 ZINC000004591050 258047057 /nfs/dbraw/zinc/04/70/57/258047057.db2.gz KOWPMKSLDBTMLZ-SFHVURJKSA-N 1 0 328.500 3.927 50 30 EHEARO N#Cc1ccnc(C[N@H+]2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c1 ZINC000299759665 258076557 /nfs/dbraw/zinc/07/65/57/258076557.db2.gz PYMDEHXLFDDWBW-BHDDXSALSA-N 1 0 347.462 3.606 50 30 EHEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccccc1 ZINC000013778943 563723006 /nfs/dbraw/zinc/72/30/06/563723006.db2.gz AXPJZBXVDRJFPM-UHFFFAOYSA-N 1 0 337.830 3.925 50 30 EHEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1C ZINC000016956317 563826822 /nfs/dbraw/zinc/82/68/22/563826822.db2.gz RMSZDEFXZOVSQK-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO C[C@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)[C@@H](c1ccccc1)[NH+](C)C ZINC000187219991 563843059 /nfs/dbraw/zinc/84/30/59/563843059.db2.gz KQYGYLGZHSUSFA-JXFKEZNVSA-N 1 0 347.462 3.663 50 30 EHEARO C[C@H]1CCC[N@H+](Cc2cccc(C(=O)Nc3nnc4ccccn43)c2)C1 ZINC000065431499 563960806 /nfs/dbraw/zinc/96/08/06/563960806.db2.gz HUKDJDYHTQZUPE-HNNXBMFYSA-N 1 0 349.438 3.598 50 30 EHEARO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000025424029 564054350 /nfs/dbraw/zinc/05/43/50/564054350.db2.gz GZIGGMKMSKTHPD-XJKSGUPXSA-N 1 0 325.437 3.784 50 30 EHEARO CCCCCCCCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1 ZINC000100857532 564076314 /nfs/dbraw/zinc/07/63/14/564076314.db2.gz CWCDAHKUBWMPHK-UHFFFAOYSA-O 1 0 349.495 3.537 50 30 EHEARO CC[C@@H](C)/N=C/c1c(=O)n2cccc(C)c2nc1Nc1ccccc1 ZINC000013136731 564103660 /nfs/dbraw/zinc/10/36/60/564103660.db2.gz LGBHTVHMCNLCHI-NWGMWSOJSA-N 1 0 334.423 3.964 50 30 EHEARO Cc1cccc(-c2n[nH]cc2C[NH2+]CC(=O)Nc2cccc(F)c2)c1 ZINC000328591262 564136706 /nfs/dbraw/zinc/13/67/06/564136706.db2.gz PSGCZZMSVQKDEG-UHFFFAOYSA-N 1 0 338.386 3.902 50 30 EHEARO C[C@@H]([NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1)[C@@H](C)c1ccccc1 ZINC000095466629 564141065 /nfs/dbraw/zinc/14/10/65/564141065.db2.gz UUVBHGPCJUKDIM-HUUCEWRRSA-N 1 0 332.407 3.890 50 30 EHEARO Cc1cnc(C[C@@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)n1CC1CC1 ZINC000575545917 1131568077 /nfs/dbraw/zinc/56/80/77/1131568077.db2.gz OQQQCCQQRJXJKR-FQEVSTJZSA-N 1 0 334.467 3.538 50 30 EHEARO C=CCOc1c(Cl)cc(C[NH2+]C[C@H](C)n2cncn2)cc1Cl ZINC000055131263 214277330 /nfs/dbraw/zinc/27/73/30/214277330.db2.gz CEXNSUHGAXZJJZ-NSHDSACASA-N 1 0 341.242 3.501 50 30 EHEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1cccnc1 ZINC000004456053 210193403 /nfs/dbraw/zinc/19/34/03/210193403.db2.gz ZJWOYAQAYZYREN-CCRNYGKSSA-N 1 0 343.477 3.654 50 30 EHEARO N#Cc1ccc(NC(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000032779391 212841668 /nfs/dbraw/zinc/84/16/68/212841668.db2.gz LMZBUMNCBUFVTB-UHFFFAOYSA-N 1 0 340.471 3.869 50 30 EHEARO CC1(C)Cc2c(C#N)c(/N=C/N3CCCCC3)sc2C(C)(C)[NH2+]1 ZINC000000181700 209468881 /nfs/dbraw/zinc/46/88/81/209468881.db2.gz QHANFIOKHGCNBP-UDWIEESQSA-N 1 0 330.501 3.925 50 30 EHEARO Cc1cc(C#N)cc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000225816400 242050796 /nfs/dbraw/zinc/05/07/96/242050796.db2.gz SYRZVPDIXOJTJY-UHFFFAOYSA-N 1 0 340.858 3.992 50 30 EHEARO C[C@@H]1CCC[C@H]2CCC[N@H+](CC(=O)N(C)C3(C#N)CCCCC3)[C@@H]12 ZINC000229649349 242186134 /nfs/dbraw/zinc/18/61/34/242186134.db2.gz YBPVBGBMLRPWKS-AOIWGVFYSA-N 1 0 331.504 3.572 50 30 EHEARO CC(C)(C)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000004825383 210289474 /nfs/dbraw/zinc/28/94/74/210289474.db2.gz VZTIQIZAOFOTOF-JOCHJYFZSA-N 1 0 343.511 3.551 50 30 EHEARO C=C(C)CN(CC)C(=O)C1CC[NH+](C[C@@H](C)c2ccccc2)CC1 ZINC000004591047 258047018 /nfs/dbraw/zinc/04/70/18/258047018.db2.gz KOWPMKSLDBTMLZ-GOSISDBHSA-N 1 0 328.500 3.927 50 30 EHEARO C=CCC[C@@H](O)C[N@H+](Cc1cccs1)Cc1ccc2c(c1)OCO2 ZINC000036103494 518717555 /nfs/dbraw/zinc/71/75/55/518717555.db2.gz RSLGAFWTOOODHW-MRXNPFEDSA-N 1 0 345.464 3.806 50 30 EHEARO O=C(C[n+]1ccc(-c2ccc(O)cc2)nc1)c1ccc2ccccc2c1 ZINC000005905691 527194174 /nfs/dbraw/zinc/19/41/74/527194174.db2.gz OUDGVDDHIGHBST-UHFFFAOYSA-O 1 0 341.390 3.778 50 30 EHEARO CCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000100095765 563982345 /nfs/dbraw/zinc/98/23/45/563982345.db2.gz WNGAWQYYPYSGPG-GOSISDBHSA-N 1 0 346.471 3.667 50 30 EHEARO C=CCC[C@@H](C[N@@H+](C)Cc1cnccn1)Oc1ccnc2ccccc21 ZINC000072474122 564063852 /nfs/dbraw/zinc/06/38/52/564063852.db2.gz CCHYLICFKZYRSL-SFHVURJKSA-N 1 0 348.450 3.870 50 30 EHEARO Cc1cc(C(=O)C[n+]2ccc(C)cc2)c(C)n1Cc1cccs1 ZINC000007712936 564122180 /nfs/dbraw/zinc/12/21/80/564122180.db2.gz IXUTTYGMAWEABP-UHFFFAOYSA-N 1 0 325.457 3.694 50 30 EHEARO CN(C(=O)C[N@@H+]1CCC[C@@H]1c1ccccc1)C1(C#N)CCCCC1 ZINC000008735121 564167153 /nfs/dbraw/zinc/16/71/53/564167153.db2.gz DVKOCPHAVKGXPU-GOSISDBHSA-N 1 0 325.456 3.508 50 30 EHEARO CO[C@@H]1CCC[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000193049123 1026694962 /nfs/dbraw/zinc/69/49/62/1026694962.db2.gz QWHNAUPHHYNPBD-OAQYLSRUSA-N 1 0 334.463 3.997 50 30 EHEARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000004194463 210143947 /nfs/dbraw/zinc/14/39/47/210143947.db2.gz MSQLZTLHRCIXLB-UHFFFAOYSA-N 1 0 331.485 3.559 50 30 EHEARO CCCC[NH+](CC#CC[C@@H]1C[C@@H](COCCC)OC1=O)CCCC ZINC000004132537 210127771 /nfs/dbraw/zinc/12/77/71/210127771.db2.gz OYSUYIZQIXLHMA-MOPGFXCFSA-N 1 0 337.504 3.640 50 30 EHEARO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003416598 210032587 /nfs/dbraw/zinc/03/25/87/210032587.db2.gz CQSZRWLIWGLSJM-QGZVFWFLSA-N 1 0 347.462 3.840 50 30 EHEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(Cl)s3)c12 ZINC000067641777 215172120 /nfs/dbraw/zinc/17/21/20/215172120.db2.gz QKJMLHPKTWMIFB-GZMMTYOYSA-N 1 0 330.844 3.609 50 30 EHEARO COc1cc(Oc2nc(C)cc(C)c2C#N)ccc1C[NH+]1CCCC1 ZINC000067909715 215248289 /nfs/dbraw/zinc/24/82/89/215248289.db2.gz SIFVMYKHHYVKJA-UHFFFAOYSA-N 1 0 337.423 3.967 50 30 EHEARO C[NH+](C)C1(CNc2oc(-c3cccs3)nc2C#N)CCCCC1 ZINC000035673308 213045260 /nfs/dbraw/zinc/04/52/60/213045260.db2.gz JNYBHRBWHBEIAU-UHFFFAOYSA-N 1 0 330.457 3.951 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)cc1C#N ZINC000072151231 216039612 /nfs/dbraw/zinc/03/96/12/216039612.db2.gz SNHKKADMNROIKE-MRXNPFEDSA-N 1 0 347.466 3.711 50 30 EHEARO C[C@@H]1C/C(=N/OC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C[N@@H+]1C ZINC000022108056 212278106 /nfs/dbraw/zinc/27/81/06/212278106.db2.gz PMCBESAVNONELO-URWLQXLISA-N 1 0 329.227 3.866 50 30 EHEARO C[N@@H+]1CCc2nc(SCc3ccccc3Cl)c(C#N)cc2C1 ZINC000019683190 212055309 /nfs/dbraw/zinc/05/53/09/212055309.db2.gz BOGYNJAHKLXBJJ-UHFFFAOYSA-N 1 0 329.856 3.887 50 30 EHEARO CC[C@H](C)[N@H+](C)CCNC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000079028859 217177767 /nfs/dbraw/zinc/17/77/67/217177767.db2.gz CNTLSAOBWXSAMI-GJZGRUSLSA-N 1 0 348.516 3.933 50 30 EHEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]CCc2ccc(O)cc2)c1=O ZINC000012218163 211322167 /nfs/dbraw/zinc/32/21/67/211322167.db2.gz QWABRPWVBKWXQG-UHFFFAOYSA-N 1 0 348.446 3.534 50 30 EHEARO C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000095349224 218284004 /nfs/dbraw/zinc/28/40/04/218284004.db2.gz SZYVQCGKZLOJPQ-KRWDZBQOSA-N 1 0 349.478 3.846 50 30 EHEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccc2ccccc21 ZINC000328579840 258003628 /nfs/dbraw/zinc/00/36/28/258003628.db2.gz BTEHMAFHAFGKQK-ZZEZOPTASA-N 1 0 331.420 3.546 50 30 EHEARO C=CCn1cc(CN(C)Cc2ccccc2C[NH+]2CCCC2)c(C)n1 ZINC000055228267 519274970 /nfs/dbraw/zinc/27/49/70/519274970.db2.gz MWIHOFQYFJMOIH-UHFFFAOYSA-N 1 0 338.499 3.605 50 30 EHEARO COc1cc2cc[n+](CC(=O)c3cc(C)ccc3C)cc2cc1OC ZINC000023747823 523059790 /nfs/dbraw/zinc/05/97/90/523059790.db2.gz ORTKPNSVJARNCJ-UHFFFAOYSA-N 1 0 336.411 3.644 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@H](C)CC1=NOC(=O)c1ccc(Cl)c(Cl)c1 ZINC000252624352 524908682 /nfs/dbraw/zinc/90/86/82/524908682.db2.gz PMCBESAVNONELO-NXEZZACHSA-N 1 0 329.227 3.866 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F ZINC000005740151 563548391 /nfs/dbraw/zinc/54/83/91/563548391.db2.gz OFPBOVYFAYGFAO-UHFFFAOYSA-O 1 0 331.317 3.785 50 30 EHEARO C[C@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)[C@H](c1ccccc1)[NH+](C)C ZINC000187220029 563842949 /nfs/dbraw/zinc/84/29/49/563842949.db2.gz KQYGYLGZHSUSFA-OXJNMPFZSA-N 1 0 347.462 3.663 50 30 EHEARO CCCCCCCCCCCCCC(=O)NCCN1CC[NH2+]CC1 ZINC000100734656 563982739 /nfs/dbraw/zinc/98/27/39/563982739.db2.gz XJNQTOMMNXNCOD-UHFFFAOYSA-N 1 0 339.568 3.709 50 30 EHEARO C#Cc1cccc(NC(=O)NC[C@H]2CC[N@@H+](C)[C@@H]2c2cccs2)c1 ZINC000106915121 564026743 /nfs/dbraw/zinc/02/67/43/564026743.db2.gz DCJZHOIVFNELDT-QAPCUYQASA-N 1 0 339.464 3.544 50 30 EHEARO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000025424024 564054344 /nfs/dbraw/zinc/05/43/44/564054344.db2.gz GZIGGMKMSKTHPD-CZUORRHYSA-N 1 0 325.437 3.784 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccccc1 ZINC000027990702 564092538 /nfs/dbraw/zinc/09/25/38/564092538.db2.gz QBTBCOJNIGHKPQ-GOSISDBHSA-N 1 0 332.407 3.928 50 30 EHEARO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+]1CCC[C@H]1c1cccs1 ZINC000036426292 564101300 /nfs/dbraw/zinc/10/13/00/564101300.db2.gz GZIGGMKMSKTHPD-CJNGLKHVSA-N 1 0 325.437 3.784 50 30 EHEARO CSc1ccc([C@H](C)NC(=O)N[C@@H]2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000328587031 564136530 /nfs/dbraw/zinc/13/65/30/564136530.db2.gz CCNIPBGGMPDWBG-IMJJTQAJSA-N 1 0 333.501 3.600 50 30 EHEARO CCCC[C@H](CC)CN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182903 1033410020 /nfs/dbraw/zinc/41/00/20/1033410020.db2.gz JRBWPQRDKXMLGC-AWEZNQCLSA-N 1 0 340.471 3.600 50 30 EHEARO CNC(=S)C(C(=O)c1cc(C)c(C)c(C)c1C)[n+]1ccc(C)cc1 ZINC000027302033 1041932045 /nfs/dbraw/zinc/93/20/45/1041932045.db2.gz PKDPJDLOZMHHFV-UHFFFAOYSA-O 1 0 341.500 3.674 50 30 EHEARO C#CCCC1(CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)N=N1 ZINC000952881224 1137483407 /nfs/dbraw/zinc/48/34/07/1137483407.db2.gz KYAXZONTYMDRMU-UHFFFAOYSA-N 1 0 344.503 3.647 50 30 EHEARO C=C1C[C@H](C)O[C@H](c2ccc(OC[C@H](O)C[NH+]3CCCCC3)cc2)C1 ZINC000004024190 210101498 /nfs/dbraw/zinc/10/14/98/210101498.db2.gz NHCUSKSOSKGMKT-DSKINZAPSA-N 1 0 345.483 3.708 50 30 biogenic EHEARO N#CCSc1ccccc1NC(=O)C[N@@H+]1CC[C@H]2CCCC[C@@H]21 ZINC000072596753 216279732 /nfs/dbraw/zinc/27/97/32/216279732.db2.gz MZOSAABZAPMSDI-ZBFHGGJFSA-N 1 0 329.469 3.505 50 30 EHEARO C=CC[NH+](CC=C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)C(C)C ZINC000023030485 212343388 /nfs/dbraw/zinc/34/33/88/212343388.db2.gz SXQXNTKJPHMGAD-GOSISDBHSA-N 1 0 328.416 3.577 50 30 EHEARO C#Cc1ccc(C[NH2+][C@@H](C)c2cnc(-c3ccncc3)nc2C)cc1 ZINC000020537821 212145025 /nfs/dbraw/zinc/14/50/25/212145025.db2.gz UMXRMBMUHYZIDJ-HNNXBMFYSA-N 1 0 328.419 3.679 50 30 EHEARO C=CC[N@@H+](CCn1c2ccccc2oc1=O)Cc1ccc(C)s1 ZINC000055341634 518775333 /nfs/dbraw/zinc/77/53/33/518775333.db2.gz SCPGPWSLZQOXJX-UHFFFAOYSA-N 1 0 328.437 3.653 50 30 EHEARO CC(C)c1ccc(CCNC(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000029318631 519835516 /nfs/dbraw/zinc/83/55/16/519835516.db2.gz VPXHGWNPPBHEBL-UHFFFAOYSA-O 1 0 333.455 3.610 50 30 EHEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)(C)C)cc2)cc1 ZINC000005044383 525940881 /nfs/dbraw/zinc/94/08/81/525940881.db2.gz YFNLMEQCMUKTOJ-UHFFFAOYSA-N 1 0 340.423 3.535 50 30 EHEARO CC[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccccc1 ZINC000071754695 563983000 /nfs/dbraw/zinc/98/30/00/563983000.db2.gz KSIRJWWMLUZTCQ-OAQYLSRUSA-N 1 0 347.462 3.571 50 30 EHEARO C=CCC[C@@H]([NH2+]CC(C)(C)N1CCC([NH+](C)C)CC1)c1ccco1 ZINC000225633001 563995942 /nfs/dbraw/zinc/99/59/42/563995942.db2.gz FAGXGICATAADMH-GOSISDBHSA-N 1 0 333.520 3.681 50 30 EHEARO CC(C)c1ccc(C#N)c(N[C@H]2CCC[N@H+](Cc3cccnc3)C2)n1 ZINC000534633610 563996679 /nfs/dbraw/zinc/99/66/79/563996679.db2.gz NNQSTKMKFFPUPF-SFHVURJKSA-N 1 0 335.455 3.548 50 30 EHEARO C[C@@H](c1ccc(F)c(F)c1)[N@H+](C)CCC(=O)Nc1sccc1C#N ZINC000024250612 563999134 /nfs/dbraw/zinc/99/91/34/563999134.db2.gz OTEXNZRJIOOBOQ-NSHDSACASA-N 1 0 349.406 3.920 50 30 EHEARO COc1ccc(CC[NH2+]Cc2cn(CCC#N)c3ccccc23)cc1 ZINC000006787655 564097783 /nfs/dbraw/zinc/09/77/83/564097783.db2.gz CGMXMYCYKVTJCT-UHFFFAOYSA-N 1 0 333.435 3.896 50 30 EHEARO CC(C)([NH2+]CC(=O)NC1(C#N)CCCCC1)c1ccc(Cl)cc1 ZINC000089761845 564113571 /nfs/dbraw/zinc/11/35/71/564113571.db2.gz GYDRKCBALTWAIR-UHFFFAOYSA-N 1 0 333.863 3.507 50 30 EHEARO C[NH+](C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccco1 ZINC000027562380 564132182 /nfs/dbraw/zinc/13/21/82/564132182.db2.gz UAVNEEYMCJCREM-GFCCVEGCSA-N 1 0 328.397 3.583 50 30 EHEARO N#Cc1cc([N+](=O)[O-])ccc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008148291 564163161 /nfs/dbraw/zinc/16/31/61/564163161.db2.gz FYDUWIVAIZWRTC-UHFFFAOYSA-N 1 0 336.395 3.543 50 30 EHEARO C=C(C)COc1ccc(CN2CC([NH+]3CCCCC3)C2)cc1OCC ZINC000823364550 1131061338 /nfs/dbraw/zinc/06/13/38/1131061338.db2.gz QHSUHWSVFINYDI-UHFFFAOYSA-N 1 0 344.499 3.710 50 30 EHEARO C[C@@H](c1cccc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)c1)[NH+](C)C ZINC000067691966 215188236 /nfs/dbraw/zinc/18/82/36/215188236.db2.gz JBLUBIUAQOKSBF-AWEZNQCLSA-N 1 0 345.450 3.831 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(O)cc1 ZINC000002268248 209834703 /nfs/dbraw/zinc/83/47/03/209834703.db2.gz YWXQQJZJCANLIC-JVVDOCDTSA-N 1 0 338.498 3.560 50 30 EHEARO N#Cc1c(N)nc(-c2ccc(Cl)cc2Cl)cc1[C@@H]1CCC[NH2+]C1 ZINC000071748574 215804025 /nfs/dbraw/zinc/80/40/25/215804025.db2.gz JRDAGJUSGHICKM-SNVBAGLBSA-N 1 0 347.249 3.976 50 30 EHEARO Cc1ccccc1SC1CC[NH+](Cc2cc(C#N)n(C)c2)CC1 ZINC000072432023 216225853 /nfs/dbraw/zinc/22/58/53/216225853.db2.gz AGQMKEXMHMXTKU-UHFFFAOYSA-N 1 0 325.481 3.962 50 30 EHEARO COCCc1ccccc1NC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000191577259 239196321 /nfs/dbraw/zinc/19/63/21/239196321.db2.gz JSTMUASQXIRSNW-UHFFFAOYSA-N 1 0 349.478 3.824 50 30 EHEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1ccco1 ZINC000004785741 210278790 /nfs/dbraw/zinc/27/87/90/210278790.db2.gz CQEZNCRBEIZIPU-SWEABUAFSA-N 1 0 332.450 3.852 50 30 EHEARO COc1ccc(-c2c[n+](CC(=O)c3ccc(C)cc3)c3n2CCC3)cc1 ZINC000013770003 258056367 /nfs/dbraw/zinc/05/63/67/258056367.db2.gz PRKWWWHPVJMUMC-UHFFFAOYSA-N 1 0 347.438 3.589 50 30 EHEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000017015417 563828305 /nfs/dbraw/zinc/82/83/05/563828305.db2.gz OQNNYYIVNVYDII-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO N#Cc1ccc(NC(=O)NC[C@H]2CCC[N@@H+]2CC2CCCCC2)cc1 ZINC000089781002 564113717 /nfs/dbraw/zinc/11/37/17/564113717.db2.gz JUZFNHBGXWGKFY-LJQANCHMSA-N 1 0 340.471 3.724 50 30 EHEARO CCNC(NCc1cn(-c2ccccc2)nc1-c1ccccc1)=[NH+]CC ZINC000058171425 564157978 /nfs/dbraw/zinc/15/79/78/564157978.db2.gz NUGFIRFWKDBANI-UHFFFAOYSA-N 1 0 347.466 3.614 50 30 EHEARO Cc1cc(CNC(N[C@H](C)c2ccccc2)=[NH+]Cc2ccco2)no1 ZINC000078949457 1018436829 /nfs/dbraw/zinc/43/68/29/1018436829.db2.gz FZSMSGGWKVGVGP-OAHLLOKOSA-N 1 0 338.411 3.573 50 30 EHEARO C=CCn1cc(C[N@@H+]2CCC[C@@H](c3nc4c(cccc4C)[nH]3)C2)c(C)n1 ZINC000055270403 214299149 /nfs/dbraw/zinc/29/91/49/214299149.db2.gz WMGMTYYTHWDFIF-QGZVFWFLSA-N 1 0 349.482 3.942 50 30 EHEARO CC(C)[C@@H]([NH2+]C[C@@H](O)COc1ccc(CC#N)cc1)c1cccs1 ZINC000023677386 212388925 /nfs/dbraw/zinc/38/89/25/212388925.db2.gz PDPYEOBRGPWRTR-VQIMIIECSA-N 1 0 344.480 3.541 50 30 EHEARO CC[NH+](CC)CCn1ccc(-c2cccc(-c3cc(C#N)ccn3)c2)n1 ZINC000020863627 212178649 /nfs/dbraw/zinc/17/86/49/212178649.db2.gz XHRJAEIKISFSSZ-UHFFFAOYSA-N 1 0 345.450 3.826 50 30 EHEARO C=C(C)C[NH2+][C@H]1CCCN(c2nc(C)c3cc(F)ccc3n2)CC1 ZINC000012037940 211283364 /nfs/dbraw/zinc/28/33/64/211283364.db2.gz FNELIVASLXUGME-INIZCTEOSA-N 1 0 328.435 3.602 50 30 EHEARO CCOc1ccc([C@H](C)[NH2+][C@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000011708814 211239515 /nfs/dbraw/zinc/23/95/15/211239515.db2.gz WEZOCWYHMKSSFQ-LSDHHAIUSA-N 1 0 337.423 3.635 50 30 EHEARO C=CCOc1ccc(C[NH2+]Cc2ccc(OC)cc2)cc1OCC ZINC000004843149 210297865 /nfs/dbraw/zinc/29/78/65/210297865.db2.gz FMJSQBLPTSRWCE-UHFFFAOYSA-N 1 0 327.424 3.949 50 30 EHEARO C=CCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000004785497 210278462 /nfs/dbraw/zinc/27/84/62/210278462.db2.gz AINMPZBUKOCVHE-CCOVPTLTSA-N 1 0 340.901 3.894 50 30 EHEARO Cc1ccc2[nH]c(C3CC[NH+](Cc4cc(C#N)ccn4)CC3)nc2c1 ZINC000299775634 258085823 /nfs/dbraw/zinc/08/58/23/258085823.db2.gz GFBHVRXIDWUMLU-UHFFFAOYSA-N 1 0 331.423 3.518 50 30 EHEARO COc1cccc(C(=O)C[n+]2ccc(-c3cccc(Cl)c3)nc2)c1 ZINC000002529510 563439690 /nfs/dbraw/zinc/43/96/90/563439690.db2.gz OOQODWARRYGWFS-UHFFFAOYSA-N 1 0 339.802 3.581 50 30 EHEARO CCn1ncc2c1CCC[C@H]2[NH2+]Cc1cccc(OCCCC#N)c1 ZINC000072298399 563912265 /nfs/dbraw/zinc/91/22/65/563912265.db2.gz RGJPDTODDSOIIR-LJQANCHMSA-N 1 0 338.455 3.753 50 30 EHEARO CC[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccccc1 ZINC000071750722 563982988 /nfs/dbraw/zinc/98/29/88/563982988.db2.gz OZNWIZAJNDMVEG-NRFANRHFSA-N 1 0 347.462 3.571 50 30 EHEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCCC3)sc2C1 ZINC000005559749 564005379 /nfs/dbraw/zinc/00/53/79/564005379.db2.gz HTKVUBXCZHVJBG-CYBMUJFWSA-N 1 0 331.485 3.559 50 30 EHEARO C[C@@H]([NH2+]Cc1ccc(N2CCCCC2=O)cc1)c1cccc(C#N)c1 ZINC000181557373 564019469 /nfs/dbraw/zinc/01/94/69/564019469.db2.gz BNACUZPEYIYYIX-MRXNPFEDSA-N 1 0 333.435 3.926 50 30 EHEARO CC(=O)Nc1cccc(NC2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1 ZINC000182719596 564056373 /nfs/dbraw/zinc/05/63/73/564056373.db2.gz XSEKVYOXVGTOEV-UHFFFAOYSA-N 1 0 348.450 3.593 50 30 EHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3ccncc3)CC2)cc1 ZINC000065489850 564066837 /nfs/dbraw/zinc/06/68/37/564066837.db2.gz UDIXSKLZBPEYFM-UHFFFAOYSA-N 1 0 334.463 3.584 50 30 EHEARO N#Cc1ccc(F)c(C[N@@H+]2CCC[C@@H]2Cn2cnc3ccccc32)c1 ZINC000089878675 564114644 /nfs/dbraw/zinc/11/46/44/564114644.db2.gz RPYPKFPUMMEZMQ-QGZVFWFLSA-N 1 0 334.398 3.712 50 30 EHEARO N#Cc1c(Cl)nsc1N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000076685457 564176493 /nfs/dbraw/zinc/17/64/93/564176493.db2.gz XGGWTLLXHUJKLV-ZDUSSCGKSA-N 1 0 332.860 3.745 50 30 EHEARO CCCNC(=O)c1cccc(C[NH2+][C@@H]2CCC[C@@H]2C(C)(C)C#N)c1 ZINC000888098208 1043250081 /nfs/dbraw/zinc/25/00/81/1043250081.db2.gz DAEWMGVRVJDSQR-ZWKOTPCHSA-N 1 0 327.472 3.634 50 30 EHEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3cc4ccccc4o3)c12 ZINC000067679115 215183505 /nfs/dbraw/zinc/18/35/05/215183505.db2.gz RRGCXMHALXNJSD-SWLSCSKDSA-N 1 0 330.391 3.640 50 30 EHEARO O=C(C[n+]1cn(-c2ccccc2)c2ccccc21)Nc1ccccc1 ZINC000032936475 212878442 /nfs/dbraw/zinc/87/84/42/212878442.db2.gz DXYDGVVAZVNOBE-UHFFFAOYSA-O 1 0 328.395 3.557 50 30 EHEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCCC[C@@H]2c2ccccn2)cc1 ZINC000244641194 243049368 /nfs/dbraw/zinc/04/93/68/243049368.db2.gz GLCATYRSZSPWPR-HXUWFJFHSA-N 1 0 348.450 3.899 50 30 EHEARO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@H+](Cc1ccc(F)cc1)C2 ZINC000095353801 218287926 /nfs/dbraw/zinc/28/79/26/218287926.db2.gz MLZMNNFHEUGKGQ-PGRDOPGGSA-N 1 0 349.453 3.794 50 30 EHEARO C=CCCC(=O)N1CC[C@H](C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000012298396 258017523 /nfs/dbraw/zinc/01/75/23/258017523.db2.gz CCUCTMPGDYOVKC-NRFANRHFSA-N 1 0 340.511 3.756 50 30 EHEARO Cc1cc(C#N)ccc1-c1cccc(C(=O)NC[C@H](C)[NH+]2CCCC2)c1 ZINC000299776116 258086687 /nfs/dbraw/zinc/08/66/87/258086687.db2.gz NHVKBGWQDKSQMS-KRWDZBQOSA-N 1 0 347.462 3.748 50 30 EHEARO C=CCc1ccccc1OCC[N@@H+](C)Cc1cnc2ccccc2n1 ZINC000055309127 519142361 /nfs/dbraw/zinc/14/23/61/519142361.db2.gz NGRQGODRTRPBQS-UHFFFAOYSA-N 1 0 333.435 3.869 50 30 EHEARO C=CCn1cc(C[NH2+][C@H](CCn2ccnc2C)c2ccccc2)c(C)n1 ZINC000055368673 519283177 /nfs/dbraw/zinc/28/31/77/519283177.db2.gz VMDNRXAXDOFPCT-OAQYLSRUSA-N 1 0 349.482 3.804 50 30 EHEARO CCC[C@H](NC(=[NH2+])Nc1ccc2c(c1)OCCCO2)c1ccccn1 ZINC000071908656 563569573 /nfs/dbraw/zinc/56/95/73/563569573.db2.gz LPQVWGDNYFOISJ-INIZCTEOSA-N 1 0 340.427 3.511 50 30 EHEARO Clc1ccccc1CN=C1Nc2ccccc2NC12CC[NH2+]CC2 ZINC000015862365 563797339 /nfs/dbraw/zinc/79/73/39/563797339.db2.gz NSVOREQCWCWHCQ-UHFFFAOYSA-N 1 0 340.858 3.898 50 30 EHEARO N#Cc1ccc(NC(=O)CC[NH2+][C@@H]2CCC[C@@H]2Cc2ccccc2)cc1 ZINC000097105369 563967656 /nfs/dbraw/zinc/96/76/56/563967656.db2.gz PRJVSICTQSGEFS-TZIWHRDSSA-N 1 0 347.462 3.888 50 30 EHEARO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@H](C)C1 ZINC000105879620 564025368 /nfs/dbraw/zinc/02/53/68/564025368.db2.gz LZTOQUVABBCKMG-UONOGXRCSA-N 1 0 345.512 3.948 50 30 EHEARO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)[C@H](C)C1CC1 ZINC000108348679 564028104 /nfs/dbraw/zinc/02/81/04/564028104.db2.gz FIXGIMLGMNQNGK-ZIAGYGMSSA-N 1 0 331.485 3.750 50 30 EHEARO CC1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000005752919 564028155 /nfs/dbraw/zinc/02/81/55/564028155.db2.gz PVLBFEJSDLNPIZ-CQSZACIVSA-N 1 0 345.512 3.805 50 30 EHEARO Cc1ccc([C@H](CCCC#N)[NH2+]C2CN(C(=O)OC(C)(C)C)C2)cc1 ZINC000225634209 564048721 /nfs/dbraw/zinc/04/87/21/564048721.db2.gz OUGDBAGBYVGPAM-SFHVURJKSA-N 1 0 343.471 3.939 50 30 EHEARO C[C@@H](N[C@@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943176 564084221 /nfs/dbraw/zinc/08/42/21/564084221.db2.gz VEKXEBSGNVUOIR-QLJPJBMISA-N 1 0 348.233 3.742 50 30 EHEARO C=CCc1cc(C)ccc1OCCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006728809 564117472 /nfs/dbraw/zinc/11/74/72/564117472.db2.gz KBCIUDKMTNPMRW-UHFFFAOYSA-N 1 0 345.483 3.768 50 30 EHEARO C=CCCc1ccccc1NC(=O)N1CC[C@H]2[C@H](CCC[N@H+]2C)C1 ZINC000328589399 564136662 /nfs/dbraw/zinc/13/66/62/564136662.db2.gz IJLOWKLSGULGLK-MJGOQNOKSA-N 1 0 327.472 3.767 50 30 EHEARO COc1ccc(C2(CNC(=O)[C@@H]3CCn4cncc4C3)CCC2)cc1 ZINC000329759924 1040684220 /nfs/dbraw/zinc/68/42/20/1040684220.db2.gz PMCOMFQHZCECRG-OAHLLOKOSA-N 1 0 339.439 3.533 50 30 EHEARO Cc1c(C[N@H+](C)CCCOc2ccc(Cl)cc2)cc(C#N)n1C ZINC000952992130 1137485074 /nfs/dbraw/zinc/48/50/74/1137485074.db2.gz ZFIPZVUFAKOVGQ-UHFFFAOYSA-N 1 0 331.847 3.760 50 30 EHEARO C=CCn1cc(C[NH2+][C@@H]2CC(C)(C)Oc3ccc(OC)cc32)c(C)n1 ZINC000055245218 214295083 /nfs/dbraw/zinc/29/50/83/214295083.db2.gz PJQNSEFQZUACPA-GOSISDBHSA-N 1 0 341.455 3.778 50 30 EHEARO N#Cc1c(N)nc(-c2ccc(Cl)cc2Cl)cc1[C@H]1CCC[NH2+]C1 ZINC000071748575 215804294 /nfs/dbraw/zinc/80/42/94/215804294.db2.gz JRDAGJUSGHICKM-JTQLQIEISA-N 1 0 347.249 3.976 50 30 EHEARO N#Cc1ccc(N2CC[C@H]([N@@H+]3CCC[C@@H]3c3cccs3)C2=O)cc1 ZINC000028746840 212634018 /nfs/dbraw/zinc/63/40/18/212634018.db2.gz SHGVJRQRDAJCIR-SJORKVTESA-N 1 0 337.448 3.562 50 30 EHEARO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N/OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000022108061 212277845 /nfs/dbraw/zinc/27/78/45/212277845.db2.gz PMCBESAVNONELO-CRMSFDKBSA-N 1 0 329.227 3.866 50 30 EHEARO C[C@H](c1ccccc1)[C@H](C)[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000095421717 218364451 /nfs/dbraw/zinc/36/44/51/218364451.db2.gz UKYQHMYNUOYKAO-IRXDYDNUSA-N 1 0 334.467 3.704 50 30 EHEARO C[C@H](C(=O)c1ccccc1)[n+]1cccc(NC(=O)c2ccccc2)c1 ZINC000004831586 210290809 /nfs/dbraw/zinc/29/08/09/210290809.db2.gz BOQQFFSFHSUEQA-MRXNPFEDSA-O 1 0 331.395 3.670 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1 ZINC000005740148 563548458 /nfs/dbraw/zinc/54/84/58/563548458.db2.gz RKKHRQYDHXYDRK-UHFFFAOYSA-O 1 0 331.317 3.785 50 30 EHEARO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(F)cc1F ZINC000032665022 563678246 /nfs/dbraw/zinc/67/82/46/563678246.db2.gz IZZGXYUDPSLEIG-SNVBAGLBSA-N 1 0 335.379 3.577 50 30 EHEARO O=C(CC[NH+]1CCN(c2ccccc2F)CC1)Nc1cccc(F)c1 ZINC000082138137 563972643 /nfs/dbraw/zinc/97/26/43/563972643.db2.gz HJKFLDUOZMFTCS-UHFFFAOYSA-N 1 0 345.393 3.765 50 30 EHEARO CCCCCCCC[NH2+][C@H]1CC(=O)N(c2cccc(OCC)c2)C1=O ZINC000098003568 563982181 /nfs/dbraw/zinc/98/21/81/563982181.db2.gz IEFFPLJIXORIJS-SFHVURJKSA-N 1 0 346.471 3.667 50 30 EHEARO C[NH+](C)[C@@H](CNC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000048374677 564031708 /nfs/dbraw/zinc/03/17/08/564031708.db2.gz MFZZPSXWVPGQMX-AWEZNQCLSA-N 1 0 348.859 3.698 50 30 EHEARO Cc1cn2c(n1)[C@@H](C[NH2+]Cc1cccc(OCCCC#N)c1)CCC2 ZINC000084257799 564067555 /nfs/dbraw/zinc/06/75/55/564067555.db2.gz PZXYUIIBWGZWSR-GOSISDBHSA-N 1 0 338.455 3.541 50 30 EHEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC)c1ccnc2ccc(OC)cc21 ZINC000242648328 564088541 /nfs/dbraw/zinc/08/85/41/564088541.db2.gz QSOFUNXFUMLXCR-UGCQDJOBSA-N 1 0 338.451 3.827 50 30 EHEARO Cn1ncc2c1C[C@@H](C(=O)NC(C)(C)CC[NH+]1CCCCCC1)CC2 ZINC000328588081 564136594 /nfs/dbraw/zinc/13/65/94/564136594.db2.gz REPWDRWLLXCYFS-INIZCTEOSA-N 1 0 346.519 3.526 50 30 EHEARO C[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H]1CCc2ccccc21 ZINC000029484439 564153542 /nfs/dbraw/zinc/15/35/42/564153542.db2.gz AIZZTOTYMVQDLJ-GOSISDBHSA-N 1 0 339.826 3.769 50 30 EHEARO COc1ccccc1[C@H](C)[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000058158435 564157817 /nfs/dbraw/zinc/15/78/17/564157817.db2.gz RZMYAGFKUWSUKW-HNNXBMFYSA-N 1 0 337.423 3.588 50 30 EHEARO Cc1ccccc1NC(=S)N(CC[NH+](C)C)[C@@H](C)c1ccccn1 ZINC000008579956 564165779 /nfs/dbraw/zinc/16/57/79/564165779.db2.gz MAOBXWUUCAZSJJ-INIZCTEOSA-N 1 0 342.512 3.932 50 30 EHEARO [NH2+]=C(NCCCN1c2ccccc2Sc2ccccc21)NC1CC1 ZINC000058411603 1021536863 /nfs/dbraw/zinc/53/68/63/1021536863.db2.gz ZQRJFBNSYKCNFU-UHFFFAOYSA-N 1 0 338.480 3.746 50 30 EHEARO C[N@H+](Cc1ccccc1CNC(=O)C1(C#N)CCC1)C1CCCCC1 ZINC000134663413 1022111955 /nfs/dbraw/zinc/11/19/55/1022111955.db2.gz QYTLZYQWXSXLKV-UHFFFAOYSA-N 1 0 339.483 3.761 50 30 EHEARO CCCNC(=O)c1cccc(C[NH2+][C@H]2CCC[C@@H]2C(C)(C)C#N)c1 ZINC000888098207 1043250491 /nfs/dbraw/zinc/25/04/91/1043250491.db2.gz DAEWMGVRVJDSQR-ROUUACIJSA-N 1 0 327.472 3.634 50 30 EHEARO C=CCNc1ccccc1C(=O)NCC1CC[NH+](CCCC)CC1 ZINC000055368608 214313270 /nfs/dbraw/zinc/31/32/70/214313270.db2.gz CFWCQXZJDNLPNX-UHFFFAOYSA-N 1 0 329.488 3.526 50 30 EHEARO CCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000059835321 214623668 /nfs/dbraw/zinc/62/36/68/214623668.db2.gz WNGAWQYYPYSGPG-SFHVURJKSA-N 1 0 346.471 3.667 50 30 EHEARO C[C@H]1C[N@H+](C)[C@@H](C)C/C1=N\OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004472700 210197007 /nfs/dbraw/zinc/19/70/07/210197007.db2.gz PMCBESAVNONELO-KKGGQNLVSA-N 1 0 329.227 3.866 50 30 EHEARO C[C@@H]1C[N@H+](C)[C@@H](C)C/C1=N\OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004472697 210196563 /nfs/dbraw/zinc/19/65/63/210196563.db2.gz PMCBESAVNONELO-CQDYAGPQSA-N 1 0 329.227 3.866 50 30 EHEARO C[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CCCCC1 ZINC000001816047 209796748 /nfs/dbraw/zinc/79/67/48/209796748.db2.gz OWHQLPBRHLOCJZ-UHFFFAOYSA-N 1 0 332.467 3.927 50 30 EHEARO Cc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+](C)C)cc1 ZINC000035672491 213045276 /nfs/dbraw/zinc/04/52/76/213045276.db2.gz AESSSVFWLFYXSJ-SFHVURJKSA-N 1 0 347.422 3.632 50 30 EHEARO N#Cc1c(N)nc2c(c1-c1ccccc1-c1ccccc1)C[NH2+]CC2 ZINC000072144336 216030994 /nfs/dbraw/zinc/03/09/94/216030994.db2.gz JYURUQIQQYGFSY-UHFFFAOYSA-N 1 0 326.403 3.515 50 30 EHEARO C=CCn1cc(C[N@@H+](Cc2cccc(C)c2)C[C@H]2CCCO2)c(C)n1 ZINC000055100142 519276986 /nfs/dbraw/zinc/27/69/86/519276986.db2.gz LOVBLHMHRGJHHX-OAQYLSRUSA-N 1 0 339.483 3.867 50 30 EHEARO CCc1cccc(CC)c1NC(=O)C[n+]1csc2ccccc21 ZINC000002871066 563459011 /nfs/dbraw/zinc/45/90/11/563459011.db2.gz HMGPHODNBKLGHS-UHFFFAOYSA-O 1 0 325.457 3.952 50 30 EHEARO C[C@H]1C[C@@H](N(C)C(=O)c2ccc(C#N)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000071915329 563619060 /nfs/dbraw/zinc/61/90/60/563619060.db2.gz NHHZGXOFGFIDHU-UWJYYQICSA-N 1 0 347.462 3.683 50 30 EHEARO CC[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccccc1 ZINC000071750721 563983013 /nfs/dbraw/zinc/98/30/13/563983013.db2.gz OZNWIZAJNDMVEG-OAQYLSRUSA-N 1 0 347.462 3.571 50 30 EHEARO C[C@@H]([NH2+]Cc1cccn1Cc1ccccc1C#N)c1cccc(O)c1 ZINC000187867015 563993990 /nfs/dbraw/zinc/99/39/90/563993990.db2.gz GRQFDPICLHZGOV-MRXNPFEDSA-N 1 0 331.419 3.964 50 30 EHEARO C[C@H](NC(=[NH2+])NCc1nccs1)c1ccc(Cl)cc1Cl ZINC000170907300 564000822 /nfs/dbraw/zinc/00/08/22/564000822.db2.gz LVKZMGCRFAEDRY-QMMMGPOBSA-N 1 0 329.256 3.615 50 30 EHEARO CC(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCCCCC1 ZINC000012781175 564069985 /nfs/dbraw/zinc/06/99/85/564069985.db2.gz BTGMAQSQRUHZJB-SFHVURJKSA-N 1 0 330.432 3.779 50 30 EHEARO Cc1ccc(C[NH2+]Cc2cc(C#N)cs2)c(OC[C@H]2CCOC2)c1 ZINC000088753286 564079872 /nfs/dbraw/zinc/07/98/72/564079872.db2.gz VZMDLRGXLGZVFC-HNNXBMFYSA-N 1 0 342.464 3.633 50 30 EHEARO C=CCC[C@@H](O)C[N@@H+](CCC(C)C)Cc1ccc(OC)c(OC)c1 ZINC000036096144 564095860 /nfs/dbraw/zinc/09/58/60/564095860.db2.gz QISRDRVCEGWUBK-GOSISDBHSA-N 1 0 335.488 3.879 50 30 EHEARO Cc1ccc(CO)cc1NC(=O)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000328590669 564136686 /nfs/dbraw/zinc/13/66/86/564136686.db2.gz LCERFZSVNMEBGY-SFHVURJKSA-N 1 0 338.451 3.988 50 30 EHEARO C#CC[C@H](CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccccc1 ZINC000390833625 564138809 /nfs/dbraw/zinc/13/88/09/564138809.db2.gz KMZYEXREPZQJKR-QGZVFWFLSA-N 1 0 326.484 3.609 50 30 EHEARO C[C@H](CC#N)Sc1ccccc1NC(=O)C[N@H+](C)[C@@H](C)C1CC1 ZINC000095953661 564142415 /nfs/dbraw/zinc/14/24/15/564142415.db2.gz FIXGIMLGMNQNGK-KGLIPLIRSA-N 1 0 331.485 3.750 50 30 EHEARO CC(=O)Nc1cn2c([n+]1-c1ccc(Br)cc1)CCCCC2 ZINC000003174276 564155663 /nfs/dbraw/zinc/15/56/63/564155663.db2.gz VWHJMSZFJQFCHO-UHFFFAOYSA-O 1 0 349.252 3.862 50 30 EHEARO CC(C)(C)[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000078705967 217105481 /nfs/dbraw/zinc/10/54/81/217105481.db2.gz YXEJBCQYXHMEHX-LJQANCHMSA-N 1 0 338.451 3.599 50 30 EHEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1cccs1 ZINC000004785964 210278849 /nfs/dbraw/zinc/27/88/49/210278849.db2.gz GPHLTCKTXWKKLY-YUSFRKCESA-N 1 0 328.528 3.916 50 30 EHEARO C=CC[NH2+]Cc1cc(Br)ccc1OCc1cccnc1 ZINC000012343799 258017605 /nfs/dbraw/zinc/01/76/05/258017605.db2.gz RJKZGZCKGQMMLG-UHFFFAOYSA-N 1 0 333.229 3.699 50 30 EHEARO C=CCc1cc(OC)ccc1OCCOCC[N@@H+]1CCC[C@@H](C)C1 ZINC000004905717 519132998 /nfs/dbraw/zinc/13/29/98/519132998.db2.gz HULNRFDPEKZVON-QGZVFWFLSA-N 1 0 333.472 3.551 50 30 EHEARO CCN(CC)c1ccc(/C=[NH+]\N2CCN(c3ccccc3)CC2)cc1 ZINC000013898061 520885398 /nfs/dbraw/zinc/88/53/98/520885398.db2.gz VPKCGNGETILVFN-PYCFMQQDSA-N 1 0 336.483 3.689 50 30 EHEARO CCOc1ccccc1C[N@H+](CC)Cc1cc(C#CCO)cs1 ZINC000055405142 521477664 /nfs/dbraw/zinc/47/76/64/521477664.db2.gz AUVSYRHMINHXHV-UHFFFAOYSA-N 1 0 329.465 3.513 50 30 EHEARO CCc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1 ZINC000013786716 523976728 /nfs/dbraw/zinc/97/67/28/523976728.db2.gz DKRYBJKHHMZJSK-UHFFFAOYSA-O 1 0 346.454 3.590 50 30 EHEARO Cc1ccnc(C[C@@H](C)[N@H+](C)Cc2ccc(C#CC(C)(C)O)s2)c1 ZINC000055152855 525659197 /nfs/dbraw/zinc/65/91/97/525659197.db2.gz ZCOOZPWEFIGBDC-MRXNPFEDSA-N 1 0 342.508 3.637 50 30 EHEARO Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000000121602 563234713 /nfs/dbraw/zinc/23/47/13/563234713.db2.gz RBNQQPSAUFVEIT-UHFFFAOYSA-N 1 0 328.371 3.952 50 30 EHEARO CCC[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1 ZINC000013685216 563710837 /nfs/dbraw/zinc/71/08/37/563710837.db2.gz CZSZWIWQQIRQRU-UHFFFAOYSA-N 1 0 345.484 3.946 50 30 EHEARO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCCCC3)sc2C1 ZINC000000091469 563976575 /nfs/dbraw/zinc/97/65/75/563976575.db2.gz UFLRUELXEBTWCA-CQSZACIVSA-N 1 0 345.512 3.949 50 30 EHEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc([N+](=O)[O-])s3)cc2)CC1 ZINC000000235134 563989049 /nfs/dbraw/zinc/98/90/49/563989049.db2.gz SLWQGKSMWPODFA-QGOAFFKASA-N 1 0 344.440 3.549 50 30 EHEARO N#Cc1c(N)nc2c(c1-c1ccccc1)C[N@H+](Cc1ccccc1)CC2 ZINC000018222901 564018880 /nfs/dbraw/zinc/01/88/80/564018880.db2.gz IWTFNUYXOVCNPZ-UHFFFAOYSA-N 1 0 340.430 3.761 50 30 EHEARO CC1c2ccccc2CC[N+]1=CC(=O)c1ccc(Br)cc1 ZINC000001784122 564087608 /nfs/dbraw/zinc/08/76/08/564087608.db2.gz VMSAWXUSKUXLBE-UHFFFAOYSA-N 1 0 343.244 3.710 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)N1CCC(Cc2ccccc2)CC1 ZINC000007714941 564122173 /nfs/dbraw/zinc/12/21/73/564122173.db2.gz ZJPHIYREWLJVQH-UHFFFAOYSA-N 1 0 345.466 3.609 50 30 EHEARO C=CC[N@H+]1CC[C@@H](CNC(=O)N(Cc2ccccc2Cl)C2CC2)C1 ZINC000584893691 564131617 /nfs/dbraw/zinc/13/16/17/564131617.db2.gz KUCGHAOAYONNKK-HNNXBMFYSA-N 1 0 347.890 3.522 50 30 EHEARO Cc1cc(NCC[NH+]2CCCCCC2)n2c3ccccc3nc2c1C#N ZINC000000183191 564132990 /nfs/dbraw/zinc/13/29/90/564132990.db2.gz HMQYYGIDSLXFGC-UHFFFAOYSA-N 1 0 347.466 3.956 50 30 EHEARO C[NH+](C)Cc1ccc([C@H]2CCCCN2C(=O)c2ccccc2C#N)cc1 ZINC000077338688 564134192 /nfs/dbraw/zinc/13/41/92/564134192.db2.gz NOCSKHFDYMPKFL-OAQYLSRUSA-N 1 0 347.462 3.987 50 30 EHEARO CCCC[N@@H+]1CCCC[C@H]1C(=O)NCCOc1cncc(Cl)c1 ZINC000328591496 564136739 /nfs/dbraw/zinc/13/67/39/564136739.db2.gz MJJIIYMCVPBONY-INIZCTEOSA-N 1 0 339.867 3.725 50 30 EHEARO C=CCN1CCC([NH2+][C@H]2CCCN(Cc3ccccc3)C2(C)C)CC1 ZINC000095973570 564143503 /nfs/dbraw/zinc/14/35/03/564143503.db2.gz CUIHOPMAIBAWQE-NRFANRHFSA-N 1 0 341.543 3.670 50 30 EHEARO CCCNC(=O)c1cccc(CNC(=NC(C)C)c2cccs2)c1 ZINC000071843646 564175865 /nfs/dbraw/zinc/17/58/65/564175865.db2.gz IRWSIACMKIDFEE-UHFFFAOYSA-N 1 0 343.496 3.833 50 30 EHEARO C=CCNc1ccccc1C(=O)N(C)CCC[NH+]1CCCCCC1 ZINC000055368594 214312997 /nfs/dbraw/zinc/31/29/97/214312997.db2.gz ITZFUNHGFYZFTB-UHFFFAOYSA-N 1 0 329.488 3.623 50 30 EHEARO N#Cc1cccc(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccc2)C3)c1 ZINC000091664676 218043036 /nfs/dbraw/zinc/04/30/36/218043036.db2.gz RBMGHTOOKXKRKV-FCHUYYIVSA-N 1 0 331.463 3.655 50 30 EHEARO C=CC[N@H+](Cc1ccco1)C[C@]1(c2cccc(OC)c2)CCOC1 ZINC000055042457 258014696 /nfs/dbraw/zinc/01/46/96/258014696.db2.gz BCCREUVUKPLPCB-HXUWFJFHSA-N 1 0 327.424 3.635 50 30 EHEARO Cc1ccccc1C[C@]1(CO)CCC[N@H+](CC#Cc2ccccc2)C1 ZINC000015077024 258017175 /nfs/dbraw/zinc/01/71/75/258017175.db2.gz ZHBGICVSPXSFIT-HSZRJFAPSA-N 1 0 333.475 3.664 50 30 EHEARO C[N@H+](CC(=O)N(CCC#N)c1ccccc1)[C@H]1CCc2ccccc21 ZINC000029810335 522422953 /nfs/dbraw/zinc/42/29/53/522422953.db2.gz QTWLPKGQHNYJOR-FQEVSTJZSA-N 1 0 333.435 3.553 50 30 EHEARO N#CCCn1cc(C[NH2+]CCOc2ccccc2F)c2ccccc21 ZINC000008710897 526467479 /nfs/dbraw/zinc/46/74/79/526467479.db2.gz QOAFBRHHFVCBEP-UHFFFAOYSA-N 1 0 337.398 3.863 50 30 EHEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)CCc1ccccc1 ZINC000004888066 526814094 /nfs/dbraw/zinc/81/40/94/526814094.db2.gz ARVOKGAXFCHXJQ-UHFFFAOYSA-N 1 0 332.403 3.831 50 30 EHEARO C=C(Br)C[NH2+][C@H](c1ccc(OC)cc1)C1CCOCC1 ZINC000096492490 563955710 /nfs/dbraw/zinc/95/57/10/563955710.db2.gz OBWANRPLEQLKMR-MRXNPFEDSA-N 1 0 340.261 3.661 50 30 EHEARO N#Cc1ccc(NC(=O)CC[NH2+][C@H]2CCC[C@@H]2Cc2ccccc2)cc1 ZINC000097105366 563967665 /nfs/dbraw/zinc/96/76/65/563967665.db2.gz PRJVSICTQSGEFS-CTNGQTDRSA-N 1 0 347.462 3.888 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)c2ccc(-c3ccc(C)cc3)nc2C)CC1 ZINC000257173638 563984242 /nfs/dbraw/zinc/98/42/42/563984242.db2.gz TVGISDFEQASERH-UHFFFAOYSA-N 1 0 349.478 3.746 50 30 EHEARO CCO[C@@H]1C[C@@H]([NH2+][C@H](CCC#N)c2ccc(OC)cc2)C12CCC2 ZINC000108395004 564028236 /nfs/dbraw/zinc/02/82/36/564028236.db2.gz RVSALFWBQWURFO-GUDVDZBRSA-N 1 0 328.456 3.977 50 30 EHEARO Cc1ccc(C(=O)C[n+]2ccc(Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000004532361 564062669 /nfs/dbraw/zinc/06/26/69/564062669.db2.gz IUYBJOJTCSDOPG-UHFFFAOYSA-N 1 0 347.394 3.664 50 30 EHEARO C=CCNC(=O)c1c(C)[nH+]c(C)cc1NNc1ccc(Cl)cc1 ZINC000001885503 564065577 /nfs/dbraw/zinc/06/55/77/564065577.db2.gz LIBFENLZOFRWCT-UHFFFAOYSA-N 1 0 330.819 3.707 50 30 EHEARO C[C@@H](c1ccccc1)[NH+]1CCC(NC(=O)c2cccc(CC#N)c2)CC1 ZINC000096407282 564147403 /nfs/dbraw/zinc/14/74/03/564147403.db2.gz KCIVUIPMYTZWEE-KRWDZBQOSA-N 1 0 347.462 3.708 50 30 EHEARO N#Cc1cnc(NCc2cccnc2N2CCCCC2)c(Cl)c1 ZINC000069657151 564171244 /nfs/dbraw/zinc/17/12/44/564171244.db2.gz RPVKRJAHZSVQSQ-UHFFFAOYSA-N 1 0 327.819 3.604 50 30 EHEARO CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccc(C#CCO)s1 ZINC000055392809 214316337 /nfs/dbraw/zinc/31/63/37/214316337.db2.gz CXIXVSXRFFLBNI-GOSISDBHSA-N 1 0 337.488 3.744 50 30 EHEARO C[C@@H]1C/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C[N@@H+]1C ZINC000004472699 210196446 /nfs/dbraw/zinc/19/64/46/210196446.db2.gz PMCBESAVNONELO-HRWPLVPRSA-N 1 0 329.227 3.866 50 30 EHEARO CC(=O)[N+](=c1c(=O)c2ccccc2c(=O)c1=NN=N)C1CCCCC1 ZINC000100761729 219106168 /nfs/dbraw/zinc/10/61/68/219106168.db2.gz XHQNYRALJGVEJC-UHFFFAOYSA-N 1 0 338.367 3.769 50 30 EHEARO C[C@@H]1CCCC[N@@H+]1C1CN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072163871 216053371 /nfs/dbraw/zinc/05/33/71/216053371.db2.gz VNLFNYSRVCYDRF-MRXNPFEDSA-N 1 0 335.451 3.877 50 30 EHEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccccc1 ZINC000019833146 212072855 /nfs/dbraw/zinc/07/28/55/212072855.db2.gz JRRTXRPXBWINQL-HAVVHWLPSA-N 1 0 329.447 3.992 50 30 EHEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CC1(c2ccccc2)CCCC1 ZINC000012278551 211333951 /nfs/dbraw/zinc/33/39/51/211333951.db2.gz GBVIHGZRABHJRN-LJQANCHMSA-N 1 0 326.484 3.655 50 30 EHEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(N2CCCCCC2)nn1 ZINC000067674744 258010899 /nfs/dbraw/zinc/01/08/99/258010899.db2.gz BXEMOOUJYXQXAO-GOSISDBHSA-N 1 0 344.503 3.666 50 30 EHEARO [NH2+]=C(NC[C@H]1CCCO1)SCc1csc(C2CCCCC2)n1 ZINC000055062379 258061179 /nfs/dbraw/zinc/06/11/79/258061179.db2.gz IYJAUTDYYGGBEQ-CQSZACIVSA-N 1 0 339.530 3.918 50 30 EHEARO COc1ccc(C#N)cc1C[NH2+][C@@H](C)c1cccc(-n2ccnc2)c1 ZINC000189892016 533270672 /nfs/dbraw/zinc/27/06/72/533270672.db2.gz LIEWJUHNJAYEED-HNNXBMFYSA-N 1 0 332.407 3.603 50 30 EHEARO C=CCc1cc(OC)ccc1OCCOCC[NH+]1CCC(C)CC1 ZINC000004281827 519132082 /nfs/dbraw/zinc/13/20/82/519132082.db2.gz IHUNMSZXOVTYFQ-UHFFFAOYSA-N 1 0 333.472 3.551 50 30 EHEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C)CC2)c1C(C)C ZINC000000085715 525532374 /nfs/dbraw/zinc/53/23/74/525532374.db2.gz WELCIUOZVMUYHU-UHFFFAOYSA-N 1 0 347.466 3.543 50 30 EHEARO Cc1ccc(-c2c[n+](CC(=O)c3ccc(F)cc3)c3n2CCC3)cc1 ZINC000017198395 563840300 /nfs/dbraw/zinc/84/03/00/563840300.db2.gz HKKUKVQKHVOJTC-UHFFFAOYSA-N 1 0 335.402 3.719 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)N(C)[C@@H](C)c2cccc(Cl)c2)CC1 ZINC000072270227 563895678 /nfs/dbraw/zinc/89/56/78/563895678.db2.gz XLBLKOHIBLADJG-AWEZNQCLSA-N 1 0 335.879 3.693 50 30 EHEARO C[C@H]([NH2+]Cc1ccnc(N)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000373246672 564108663 /nfs/dbraw/zinc/10/86/63/564108663.db2.gz PCNHTXKUJPGYTR-HNNXBMFYSA-N 1 0 328.419 3.884 50 30 EHEARO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@@]2(CC=CCC2)C1 ZINC000170626900 564110562 /nfs/dbraw/zinc/11/05/62/564110562.db2.gz FIIWAEDRJKLCTF-MJGOQNOKSA-N 1 0 329.488 3.540 50 30 EHEARO CCCNC(=O)c1cccc(C[NH2+][C@@H]2CCC[C@H]2C(C)(C)C#N)c1 ZINC000888098205 1043250517 /nfs/dbraw/zinc/25/05/17/1043250517.db2.gz DAEWMGVRVJDSQR-QZTJIDSGSA-N 1 0 327.472 3.634 50 30 EHEARO C#CCCCC(=O)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2 ZINC000585130842 1137020726 /nfs/dbraw/zinc/02/07/26/1137020726.db2.gz DGFDZJSKTZMUGN-UHFFFAOYSA-N 1 0 338.495 3.695 50 30 EHEARO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\O)[C@H]2C)cc1 ZINC000004375777 210183318 /nfs/dbraw/zinc/18/33/18/210183318.db2.gz OYGRPLURZDNYIE-NBWPTYKQSA-N 1 0 340.423 3.946 50 30 EHEARO COc1cccc([C@H](CNc2ccc(C#N)c(Cl)c2)[NH+](C)C)c1 ZINC000072087961 216006576 /nfs/dbraw/zinc/00/65/76/216006576.db2.gz HOOOZNHKCUCLGP-SFHVURJKSA-N 1 0 329.831 3.935 50 30 EHEARO C[C@@H]1CCC[C@@H]2CCC[N@H+](CC(=O)N(C)C3(C#N)CCCCC3)[C@@H]12 ZINC000229649336 242184896 /nfs/dbraw/zinc/18/48/96/242184896.db2.gz YBPVBGBMLRPWKS-LMMKCTJWSA-N 1 0 331.504 3.572 50 30 EHEARO COc1ccc([C@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc1O ZINC000012323944 211348017 /nfs/dbraw/zinc/34/80/17/211348017.db2.gz DYYIIOXOLOQDOD-IBGZPJMESA-N 1 0 349.390 3.607 50 30 EHEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(N2CCCCCC2)nn1 ZINC000067674743 258011195 /nfs/dbraw/zinc/01/11/95/258011195.db2.gz BXEMOOUJYXQXAO-SFHVURJKSA-N 1 0 344.503 3.666 50 30 EHEARO C=CCCC(=O)N(C)C[C@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000012207722 258017154 /nfs/dbraw/zinc/01/71/54/258017154.db2.gz PSMLSMYAUMKCMI-QGZVFWFLSA-N 1 0 332.463 3.505 50 30 EHEARO [NH2+]=C(NC1CCCC1)SCc1cccc(C(=O)N2CCCCC2)c1 ZINC000055062225 258061121 /nfs/dbraw/zinc/06/11/21/258061121.db2.gz RNPPDFCQERMNQA-UHFFFAOYSA-N 1 0 345.512 3.803 50 30 EHEARO CC[NH+](CC)CCN(C)C(=O)c1ccc(-c2ccc(C#N)cc2C)cc1 ZINC000584901006 563967515 /nfs/dbraw/zinc/96/75/15/563967515.db2.gz QVJWREUHADQLRX-UHFFFAOYSA-N 1 0 349.478 3.948 50 30 EHEARO C[C@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCCCCC3)sc2C1 ZINC000000091467 563976558 /nfs/dbraw/zinc/97/65/58/563976558.db2.gz UFLRUELXEBTWCA-AWEZNQCLSA-N 1 0 345.512 3.949 50 30 EHEARO C=CCOc1c(Br)cc(C[NH2+]CCCC)cc1OC ZINC000002863705 564035992 /nfs/dbraw/zinc/03/59/92/564035992.db2.gz BHGWCXVYEWIHFY-UHFFFAOYSA-N 1 0 328.250 3.912 50 30 EHEARO CCCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccc(OCC)cc1 ZINC000001883101 564089110 /nfs/dbraw/zinc/08/91/10/564089110.db2.gz QYMPWLZWGXYSRC-UHFFFAOYSA-N 1 0 339.459 3.693 50 30 EHEARO C[C@H](c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1ccccc1F ZINC000008581854 564165813 /nfs/dbraw/zinc/16/58/13/564165813.db2.gz DMTRGIPSLXDRHX-CQSZACIVSA-N 1 0 346.475 3.763 50 30 EHEARO CC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000069976223 564173082 /nfs/dbraw/zinc/17/30/82/564173082.db2.gz TXPBAHCCCCJPCF-NRFANRHFSA-N 1 0 339.483 3.561 50 30 EHEARO Cc1c(C)n(C2CCCC2)c(NC(=O)C[N@@H+](C)C2CCCC2)c1C#N ZINC000198505255 1024382207 /nfs/dbraw/zinc/38/22/07/1024382207.db2.gz FHKUNSNQSYWVCV-UHFFFAOYSA-N 1 0 342.487 3.905 50 30 EHEARO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)[NH+](C)C)o2)cc1 ZINC000027664181 1137977441 /nfs/dbraw/zinc/97/74/41/1137977441.db2.gz XIJMBILRSWGTHT-MRXNPFEDSA-N 1 0 336.395 3.830 50 30 EHEARO CC(C)[C@H]([NH2+]C[C@@H](O)COc1ccc(CC#N)cc1)c1cccs1 ZINC000023677389 212389020 /nfs/dbraw/zinc/38/90/20/212389020.db2.gz PDPYEOBRGPWRTR-APWZRJJASA-N 1 0 344.480 3.541 50 30 EHEARO N#CCCn1cc(C[NH2+]CCc2ccccc2)c(-c2ccccc2)n1 ZINC000023424894 212376765 /nfs/dbraw/zinc/37/67/65/212376765.db2.gz MRXZOSIFKZASNB-UHFFFAOYSA-N 1 0 330.435 3.796 50 30 EHEARO Oc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019849105 212076399 /nfs/dbraw/zinc/07/63/99/212076399.db2.gz QPVDQAOIABHONF-XQNSMLJCSA-N 1 0 345.446 3.697 50 30 EHEARO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC=C(c2c[nH]c3ccccc32)CC1 ZINC000095349225 218284123 /nfs/dbraw/zinc/28/41/23/218284123.db2.gz SZYVQCGKZLOJPQ-QGZVFWFLSA-N 1 0 349.478 3.846 50 30 EHEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1cc(C)nc(CC)n1 ZINC000067713870 258011530 /nfs/dbraw/zinc/01/15/30/258011530.db2.gz JAXWORCKKMOFSL-SFHVURJKSA-N 1 0 340.471 3.588 50 30 EHEARO C=CCCC(=O)N1CCC([C@@H]2CC[N@H+](CCc3ccccc3)C2)CC1 ZINC000014956460 518693172 /nfs/dbraw/zinc/69/31/72/518693172.db2.gz LOXOTHZIHSYCEX-OAQYLSRUSA-N 1 0 340.511 3.756 50 30 EHEARO CN(C)c1ccc(/C=[NH+]/N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000000228734 563263395 /nfs/dbraw/zinc/26/33/95/563263395.db2.gz OWPKUZYSLNFXLI-RCCKNPSSSA-N 1 0 342.874 3.562 50 30 EHEARO O=C1CC(c2ccc(F)cc2)CC(=O)C1[C@H]1[NH2+]CCc2ccccc21 ZINC000008577629 563632964 /nfs/dbraw/zinc/63/29/64/563632964.db2.gz QYOVIQBZEFMAPV-VFNWGFHPSA-N 1 0 337.394 3.971 50 30 EHEARO Cc1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)c(C)c1 ZINC000016956190 563826866 /nfs/dbraw/zinc/82/68/66/563826866.db2.gz IIALZFZVERMEOK-UHFFFAOYSA-O 1 0 346.454 3.644 50 30 EHEARO N#Cc1ccc(NC(=O)CC[NH2+][C@H]2CCC[C@H]2Cc2ccccc2)cc1 ZINC000097105364 563967648 /nfs/dbraw/zinc/96/76/48/563967648.db2.gz PRJVSICTQSGEFS-FPOVZHCZSA-N 1 0 347.462 3.888 50 30 EHEARO C[N@H+](CC(=O)Nc1sccc1C#N)CC12CC3CC(CC(C3)C1)C2 ZINC000014183111 563983388 /nfs/dbraw/zinc/98/33/88/563983388.db2.gz HXSQPMSQFCNFSH-UHFFFAOYSA-N 1 0 343.496 3.706 50 30 EHEARO CC(C)c1ccc(C#N)c(N[C@@H]2CCC[N@H+](Cc3cccnc3)C2)n1 ZINC000534633609 563996675 /nfs/dbraw/zinc/99/66/75/563996675.db2.gz NNQSTKMKFFPUPF-GOSISDBHSA-N 1 0 335.455 3.548 50 30 EHEARO COc1cc(C)c([C@@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)cc1OC ZINC000179620834 564002231 /nfs/dbraw/zinc/00/22/31/564002231.db2.gz DSDRVDAKAZRFTC-CYBMUJFWSA-N 1 0 328.387 3.874 50 30 EHEARO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1 ZINC000024867456 564034142 /nfs/dbraw/zinc/03/41/42/564034142.db2.gz QODQRRKADGQREP-SNVBAGLBSA-N 1 0 335.379 3.577 50 30 EHEARO CC(C)[NH+](CC#CCNC(=O)c1ccc(C(F)(F)F)cc1)C(C)C ZINC000075164464 564080948 /nfs/dbraw/zinc/08/09/48/564080948.db2.gz TUDBHOLMJCEXTJ-UHFFFAOYSA-N 1 0 340.389 3.557 50 30 EHEARO C[C@@H](N[C@H](C(N)=O)c1ccc(C#N)cc1)c1cccc(Cl)c1Cl ZINC000117943173 564084243 /nfs/dbraw/zinc/08/42/43/564084243.db2.gz VEKXEBSGNVUOIR-HWPZZCPQSA-N 1 0 348.233 3.742 50 30 EHEARO N#Cc1ccccc1-c1ccc(CSC(=[NH2+])N2CCOCC2)cc1 ZINC000071797894 564175434 /nfs/dbraw/zinc/17/54/34/564175434.db2.gz UBMMUMSTXKDUAX-UHFFFAOYSA-N 1 0 337.448 3.725 50 30 EHEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@H]2c2cccc(F)c2)c1 ZINC000828644566 1131442752 /nfs/dbraw/zinc/44/27/52/1131442752.db2.gz FMPTWLGRIQTJFO-IBGZPJMESA-N 1 0 329.440 3.958 50 30 EHEARO C[NH+](C)[C@H](CNC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccsc1 ZINC000040103378 213265151 /nfs/dbraw/zinc/26/51/51/213265151.db2.gz GOZBRGNVBPJMKT-OAHLLOKOSA-N 1 0 348.859 3.698 50 30 EHEARO N#Cc1ccc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1 ZINC000040024878 213252464 /nfs/dbraw/zinc/25/24/64/213252464.db2.gz RGUNSZSGFDTHMQ-UHFFFAOYSA-N 1 0 326.831 3.683 50 30 EHEARO C[C@H]([NH2+]C1CCN(c2ccc(C#N)cn2)CC1)[C@@H](C)c1ccccc1 ZINC000095421716 218364215 /nfs/dbraw/zinc/36/42/15/218364215.db2.gz UKYQHMYNUOYKAO-SJORKVTESA-N 1 0 334.467 3.704 50 30 EHEARO C[C@H]([NH2+]CCCCCCNC(=O)OC(C)(C)C)[C@@H]1CCCOC1 ZINC000328597629 258042338 /nfs/dbraw/zinc/04/23/38/258042338.db2.gz IGEAUSOEILUCGW-JKSUJKDBSA-N 1 0 328.497 3.681 50 30 EHEARO C=CCCC(=O)N(C)C[C@@H]1CCC[N@H+](CCc2ccccc2F)C1 ZINC000012207714 258018065 /nfs/dbraw/zinc/01/80/65/258018065.db2.gz PSMLSMYAUMKCMI-KRWDZBQOSA-N 1 0 332.463 3.505 50 30 EHEARO C=CC[N@@H+](Cc1cccc(OC)c1)Cc1cc2c(c(OC)c1)OCO2 ZINC000055568866 518784213 /nfs/dbraw/zinc/78/42/13/518784213.db2.gz AVVYWFWTHCDGCV-UHFFFAOYSA-N 1 0 341.407 3.621 50 30 EHEARO C=CCOc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1OCC ZINC000005019178 519033519 /nfs/dbraw/zinc/03/35/19/519033519.db2.gz COVCBIURXGVTKN-UHFFFAOYSA-N 1 0 341.407 3.669 50 30 EHEARO O=C(C[n+]1ccc2ccccc2c1)c1cccc(Br)c1 ZINC000005740155 563548475 /nfs/dbraw/zinc/54/84/75/563548475.db2.gz VRLLUYMNYHFEDE-UHFFFAOYSA-N 1 0 327.201 3.773 50 30 EHEARO Cc1nc(C#N)c(NC[C@@H](c2ccc(C(F)(F)F)cc2)[NH+](C)C)o1 ZINC000032594256 563662647 /nfs/dbraw/zinc/66/26/47/563662647.db2.gz OBDKDPRFDLLBDU-AWEZNQCLSA-N 1 0 338.333 3.588 50 30 EHEARO O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1F ZINC000082138141 563972646 /nfs/dbraw/zinc/97/26/46/563972646.db2.gz JAKLKHIASZNQMS-UHFFFAOYSA-N 1 0 327.403 3.626 50 30 EHEARO O=C1Nc2ccc3c4ccccc4oc3c2C1=NNc1ccncc1 ZINC000005590206 564006047 /nfs/dbraw/zinc/00/60/47/564006047.db2.gz MOPDJAFDQOXVKK-UHFFFAOYSA-N 1 0 328.331 3.749 50 30 EHEARO Cc1noc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000065488125 564066852 /nfs/dbraw/zinc/06/68/52/564066852.db2.gz GLPFBIXRCZMTNO-KRWDZBQOSA-N 1 0 344.480 3.812 50 30 EHEARO N#Cc1cccnc1N1CCC[N@@H+]([C@H]2CCCc3ccccc32)CC1 ZINC000064634806 564094577 /nfs/dbraw/zinc/09/45/77/564094577.db2.gz UPRGMQOUOXPHGB-FQEVSTJZSA-N 1 0 332.451 3.543 50 30 EHEARO C[NH+](C)Cc1ccc([C@H]2CCCCN2C(=O)c2cccc(C#N)c2)cc1 ZINC000077484921 564134270 /nfs/dbraw/zinc/13/42/70/564134270.db2.gz RZNMUYYFCUBFMQ-OAQYLSRUSA-N 1 0 347.462 3.987 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)N(Cc2ccccc2F)C2CCC2)CC1 ZINC000095412466 564139724 /nfs/dbraw/zinc/13/97/24/564139724.db2.gz HABXXPJWMTZNPP-UHFFFAOYSA-N 1 0 345.462 3.540 50 30 EHEARO CN(C(=O)C[N@@H+]1CCC[C@H]1c1ccccc1)C1(C#N)CCCCC1 ZINC000008735122 564167125 /nfs/dbraw/zinc/16/71/25/564167125.db2.gz DVKOCPHAVKGXPU-SFHVURJKSA-N 1 0 325.456 3.508 50 30 EHEARO [NH2+]=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1ccc(F)cc1 ZINC000004685103 210247840 /nfs/dbraw/zinc/24/78/40/210247840.db2.gz PRTWIPFYXVRDJU-UHFFFAOYSA-N 1 0 341.169 3.804 50 30 EHEARO N=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 ZINC000004523750 210214013 /nfs/dbraw/zinc/21/40/13/210214013.db2.gz AQMDPFLAGFGLMK-UHFFFAOYSA-N 1 0 332.831 3.720 50 30 EHEARO CCn1cc(C[N@@H+]2CCC[C@H](c3nc4c(cccc4C)[nH]3)C2)cc1C#N ZINC000072131813 216021175 /nfs/dbraw/zinc/02/11/75/216021175.db2.gz JANOFNNPHMXEAR-KRWDZBQOSA-N 1 0 347.466 3.944 50 30 EHEARO O=C1C[N+]2(CCCCC2)C[C@H](Cn2c3ccccc3c3ccccc32)O1 ZINC000011667600 211232379 /nfs/dbraw/zinc/23/23/79/211232379.db2.gz KQNLMHYDEMPFJS-KRWDZBQOSA-N 1 0 349.454 3.721 50 30 EHEARO N#Cc1ccc(NC(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)cc1Cl ZINC000119759801 221394403 /nfs/dbraw/zinc/39/44/03/221394403.db2.gz SLOJWFDWKXSYOY-CQSZACIVSA-N 1 0 346.862 3.551 50 30 EHEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccc2ccccc21 ZINC000328579839 258003566 /nfs/dbraw/zinc/00/35/66/258003566.db2.gz BTEHMAFHAFGKQK-CZIZESTLSA-N 1 0 331.420 3.546 50 30 EHEARO C=CCn1cc(-c2c(-c3ccccc3)ncn2CCCCC[NH3+])cn1 ZINC000065407410 258012291 /nfs/dbraw/zinc/01/22/91/258012291.db2.gz PFWXFSUNMPFFEM-UHFFFAOYSA-N 1 0 335.455 3.729 50 30 EHEARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(C#N)c3ccccc13)C2 ZINC000299782792 258091390 /nfs/dbraw/zinc/09/13/90/258091390.db2.gz YKJKGTRBMXJTIY-IGOJGBNBSA-N 1 0 348.450 3.515 50 30 EHEARO C=C(C)COc1ccccc1C[NH2+]CCc1[nH]nc2c1CCCC2 ZINC000055414148 518620416 /nfs/dbraw/zinc/62/04/16/518620416.db2.gz OSSUWIKFSMOMNO-UHFFFAOYSA-N 1 0 325.456 3.576 50 30 EHEARO N#Cc1cccc(C[NH2+]C2CCN(Cc3ccc(Cl)cc3)CC2)c1 ZINC000048374425 564031612 /nfs/dbraw/zinc/03/16/12/564031612.db2.gz KUQUKBDHJMJWDK-UHFFFAOYSA-N 1 0 339.870 3.966 50 30 EHEARO Cc1cc([C@@H](C)[NH2+]CC(=O)Nc2oc(C)c(C)c2C#N)c(C)s1 ZINC000182979707 564056437 /nfs/dbraw/zinc/05/64/37/564056437.db2.gz JFMADDQEMPLAEM-LLVKDONJSA-N 1 0 331.441 3.736 50 30 EHEARO C=CCNc1nc(Cl)c(C#N)c2c1CN(Cc1ccccc1)CC2 ZINC000013512248 564073848 /nfs/dbraw/zinc/07/38/48/564073848.db2.gz YDBCKJCMDNZSHF-UHFFFAOYSA-N 1 0 338.842 3.763 50 30 EHEARO N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCC[NH+]1CCCCC1 ZINC000096346288 564146862 /nfs/dbraw/zinc/14/68/62/564146862.db2.gz AMXZVVRBMMDOHF-SJORKVTESA-N 1 0 336.439 3.715 50 30 EHEARO CC[C@H](C)[N@H+](C)CCNC(=O)Nc1ccccc1S[C@H](C)CC#N ZINC000110588170 568417595 /nfs/dbraw/zinc/41/75/95/568417595.db2.gz CNTLSAOBWXSAMI-LSDHHAIUSA-N 1 0 348.516 3.933 50 30 EHEARO Cc1cnc(C2C[NH+](Cc3cccc(C#N)c3)C2)n1Cc1ccccc1 ZINC000575552361 1131572936 /nfs/dbraw/zinc/57/29/36/1131572936.db2.gz AKOOMPYSJXZIOV-UHFFFAOYSA-N 1 0 342.446 3.711 50 30 EHEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccc(C)cc2c2c1CCCC2 ZINC000000571514 209668180 /nfs/dbraw/zinc/66/81/80/209668180.db2.gz OWNULTBEUFNQPV-GOSISDBHSA-N 1 0 338.495 3.863 50 30 EHEARO C#CC[NH+]1CCC(C(=O)N2CCCC[C@@H]2c2cc3ccccc3[nH]2)CC1 ZINC000072273284 216097252 /nfs/dbraw/zinc/09/72/52/216097252.db2.gz UHPCNNGGQPWGSC-OAQYLSRUSA-N 1 0 349.478 3.567 50 30 EHEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCC[C@@H]2c2ccccn2)cc1 ZINC000244678812 243057325 /nfs/dbraw/zinc/05/73/25/243057325.db2.gz IKUHAWQCIBMQMD-LJQANCHMSA-N 1 0 334.423 3.509 50 30 EHEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cc(C)ccc1C)CC2 ZINC000091551984 218021646 /nfs/dbraw/zinc/02/16/46/218021646.db2.gz VTSQDQAKUXSZRX-UHFFFAOYSA-N 1 0 326.484 3.694 50 30 EHEARO C=CCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000004785496 210278673 /nfs/dbraw/zinc/27/86/73/210278673.db2.gz AINMPZBUKOCVHE-VQIMKDEXSA-N 1 0 340.901 3.894 50 30 EHEARO C=CCCC(=O)N(C)C[C@@H]1CCC[N@H+](CCc2ccccc2C)C1 ZINC000012836432 258017372 /nfs/dbraw/zinc/01/73/72/258017372.db2.gz PBJPHBFTVWLOJN-IBGZPJMESA-N 1 0 328.500 3.674 50 30 EHEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 ZINC000004192183 525941441 /nfs/dbraw/zinc/94/14/41/525941441.db2.gz NZSPUJANGOLHAG-UHFFFAOYSA-N 1 0 346.814 3.508 50 30 EHEARO N#Cc1ccc(NC2CC[NH+](Cc3ccccn3)CC2)cc1Cl ZINC000071894069 563488632 /nfs/dbraw/zinc/48/86/32/563488632.db2.gz XQZGDJIMACRBDZ-UHFFFAOYSA-N 1 0 326.831 3.683 50 30 EHEARO CN(C)c1ccc(/C=[NH+]\N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000013660223 563707574 /nfs/dbraw/zinc/70/75/74/563707574.db2.gz OWPKUZYSLNFXLI-QNGOZBTKSA-N 1 0 342.874 3.562 50 30 EHEARO Cc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000013770928 563722163 /nfs/dbraw/zinc/72/21/63/563722163.db2.gz FTATVKBWISVLJL-UHFFFAOYSA-N 1 0 331.439 3.889 50 30 EHEARO C[C@H]1C[N@H+](Cc2ccccc2)Cc2c1nc(N)c(C#N)c2-c1ccco1 ZINC000071759886 563983046 /nfs/dbraw/zinc/98/30/46/563983046.db2.gz JLGOXGPWUKDNKP-AWEZNQCLSA-N 1 0 344.418 3.915 50 30 EHEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccc(C)cc2c2c1CCCC2 ZINC000000571515 564023788 /nfs/dbraw/zinc/02/37/88/564023788.db2.gz OWNULTBEUFNQPV-SFHVURJKSA-N 1 0 338.495 3.863 50 30 EHEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccc(Br)c(C)c1 ZINC000002764927 564033573 /nfs/dbraw/zinc/03/35/73/564033573.db2.gz BYUZHTVXJFKGBI-UHFFFAOYSA-N 1 0 339.277 3.984 50 30 EHEARO Cc1ccc([C@H]([NH2+][C@@H](C)C(=O)Nc2cccc(C#N)c2)C2CC2)cc1 ZINC000012678866 564062576 /nfs/dbraw/zinc/06/25/76/564062576.db2.gz FVKFJOWHKACWNI-YWZLYKJASA-N 1 0 333.435 3.935 50 30 EHEARO C=C(C)C[N@@H+](CC)Cc1c(C(=O)N(C)CCCC)nc2ccccn21 ZINC000013595368 564073899 /nfs/dbraw/zinc/07/38/99/564073899.db2.gz QJGMTSPRUUXMOB-UHFFFAOYSA-N 1 0 342.487 3.604 50 30 EHEARO N#Cc1cccc(C[NH2+][C@H]2CCCc3c2cnn3Cc2ccccc2)c1 ZINC000027222941 564119180 /nfs/dbraw/zinc/11/91/80/564119180.db2.gz XGVDTCWOLUMELI-NRFANRHFSA-N 1 0 342.446 3.970 50 30 EHEARO C=C[C@@H]1CCN(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000584896743 564131672 /nfs/dbraw/zinc/13/16/72/564131672.db2.gz ZGIACHQORYGSNH-OAHLLOKOSA-N 1 0 347.890 3.522 50 30 EHEARO Cc1ccc(NC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000008745094 564134079 /nfs/dbraw/zinc/13/40/79/564134079.db2.gz LRZAJFBZMCUEBJ-UHFFFAOYSA-N 1 0 348.450 3.607 50 30 EHEARO COc1ccc([C@@H](CNc2oc(C(C)(C)C)nc2C#N)[NH+](C)C)cc1 ZINC000027792984 564134549 /nfs/dbraw/zinc/13/45/49/564134549.db2.gz FDWDTPKRAZHQMW-MRXNPFEDSA-N 1 0 342.443 3.567 50 30 EHEARO C=CCCc1ccccc1NC(=O)N1CC[C@@H]2[C@@H](CCC[N@H+]2C)C1 ZINC000328589400 564136642 /nfs/dbraw/zinc/13/66/42/564136642.db2.gz IJLOWKLSGULGLK-PKOBYXMFSA-N 1 0 327.472 3.767 50 30 EHEARO C=CC[NH+]1CCC(NC(=O)c2cccc(Oc3ccccc3)c2)CC1 ZINC000096182345 564145835 /nfs/dbraw/zinc/14/58/35/564145835.db2.gz ZPFCCALFHZIFTF-UHFFFAOYSA-N 1 0 336.435 3.859 50 30 EHEARO C[C@H](c1ccccc1)[NH+]1CCC(NC(=O)c2cccc(CC#N)c2)CC1 ZINC000096407283 564147406 /nfs/dbraw/zinc/14/74/06/564147406.db2.gz KCIVUIPMYTZWEE-QGZVFWFLSA-N 1 0 347.462 3.708 50 30 EHEARO C[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C#N)c1 ZINC000057406486 564153981 /nfs/dbraw/zinc/15/39/81/564153981.db2.gz SBGSCGCBAIOONJ-LBPRGKRZSA-N 1 0 347.340 3.694 50 30 EHEARO