smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCC[C@H]([NH2+][C@H](C(=O)NC2CC2)c2ccccc2)[C@@H]1C ZINC000082070149 192353257 /nfs/dbraw/zinc/35/32/57/192353257.db2.gz XSXAFQOMDFGVJG-KNCCTNLNSA-N 1 0 300.446 4.261 50 30 DIEARO Brc1ccc(/C=[NH+]/[C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000004772863 181150320 /nfs/dbraw/zinc/15/03/20/181150320.db2.gz QBVGILJFRIOZBX-MAIUNSNDSA-N 1 0 300.199 4.424 50 30 DIEARO C[N@H+](Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F ZINC000043647376 183377638 /nfs/dbraw/zinc/37/76/38/183377638.db2.gz VAXMNIRULNVNJM-UHFFFAOYSA-N 1 0 304.315 4.209 50 30 DIEARO N#CCC[C@@H]([NH2+]C1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000090665761 332092472 /nfs/dbraw/zinc/09/24/72/332092472.db2.gz BNLGXXZDVSNCKT-OAQYLSRUSA-N 1 0 319.452 4.290 50 30 DIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1F ZINC000036103048 518717979 /nfs/dbraw/zinc/71/79/79/518717979.db2.gz RVXRXFOUYJGMDC-LJQANCHMSA-N 1 0 313.416 4.155 50 30 DIEARO C=CCOc1ccc(C[NH2+][C@H](C)c2ccncc2)cc1Cl ZINC000066969823 519036176 /nfs/dbraw/zinc/03/61/76/519036176.db2.gz DOQLXPRYDUAVOZ-CYBMUJFWSA-N 1 0 302.805 4.151 50 30 DIEARO C=CCc1cc(Cl)ccc1OCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000004912929 519132150 /nfs/dbraw/zinc/13/21/50/519132150.db2.gz HABRQECMGVYQFZ-HUUCEWRRSA-N 1 0 307.865 4.425 50 30 DIEARO CC(C)[NH+](CC#CC[C@](O)(c1ccccc1)C(C)(C)C)C(C)C ZINC000002269645 563920988 /nfs/dbraw/zinc/92/09/88/563920988.db2.gz NPWLFLRPWYTRKE-NRFANRHFSA-N 1 0 315.501 4.433 50 30 DIEARO C[N@H+](Cc1ccc(Br)s1)Cc1ccc(C#N)cc1 ZINC000015371747 563409626 /nfs/dbraw/zinc/40/96/26/563409626.db2.gz NIJHXQGYSRUJOO-UHFFFAOYSA-N 1 0 321.243 4.014 50 30 DIEARO CCC[NH+](CC#C[C@](O)(c1ccccc1)C1CCCC1)CCC ZINC000002478652 563621642 /nfs/dbraw/zinc/62/16/42/563621642.db2.gz LIYWBCKTLZOEHC-NRFANRHFSA-N 1 0 313.485 4.190 50 30 DIEARO C=CCN(Cc1ccco1)Cc1ccc(Oc2ncccn2)cc1 ZINC000055041940 563816149 /nfs/dbraw/zinc/81/61/49/563816149.db2.gz DMEQNLBLDFMPOB-UHFFFAOYSA-N 1 0 321.380 4.050 50 30 DIEARO CN(C)/C=C/c1onc(-c2c(Cl)cccc2Cl)c1C#N ZINC000049952261 563868312 /nfs/dbraw/zinc/86/83/12/563868312.db2.gz LYUBWJKIVKVSPB-VOTSOKGWSA-N 1 0 308.168 4.052 50 30 DIEARO N#Cc1c(C[N@@H+]2CCC[C@@]3(CC=CCC3)C2)cn2ccccc12 ZINC000170626887 563908813 /nfs/dbraw/zinc/90/88/13/563908813.db2.gz KDCFRCHMXDPMNE-FQEVSTJZSA-N 1 0 305.425 4.133 50 30 DIEARO N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CCc3cc(Br)ccc32)C1 ZINC000253369505 563924850 /nfs/dbraw/zinc/92/48/50/563924850.db2.gz DGKMEQLSBINKFE-XFJVYGCCSA-N 1 0 319.246 4.108 50 30 DIEARO C[N@H+](CCCC1(C#N)CCOCC1)Cc1ccc(F)c(Cl)c1 ZINC000225629127 563938214 /nfs/dbraw/zinc/93/82/14/563938214.db2.gz LHMMQVWXMDDWJC-UHFFFAOYSA-N 1 0 324.827 4.011 50 30 DIEARO Cc1ccc([C@@H](CNc2ccc(C#N)c(Cl)c2)[NH+](C)C)cc1 ZINC000078612957 1037426150 /nfs/dbraw/zinc/42/61/50/1037426150.db2.gz VWPVFOARXCSWTA-GOSISDBHSA-N 1 0 313.832 4.235 50 30 DIEARO C=CC[NH+](CC=C)Cc1ccc(OCc2ccccc2)c(OC)c1 ZINC000004599351 181128639 /nfs/dbraw/zinc/12/86/39/181128639.db2.gz ZHVPNGGQLVTVOP-UHFFFAOYSA-N 1 0 323.436 4.448 50 30 DIEARO CC(C)(C)[NH+](CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000019691018 182136587 /nfs/dbraw/zinc/13/65/87/182136587.db2.gz FJICFESJKHYTNP-UHFFFAOYSA-N 1 0 301.433 4.190 50 30 DIEARO C=CC[NH+](CC=C)CCOc1c(C)cc(Br)cc1C ZINC000020272717 182202335 /nfs/dbraw/zinc/20/23/35/182202335.db2.gz KXVCHYIKBMKQBU-UHFFFAOYSA-N 1 0 324.262 4.119 50 30 DIEARO C=CC[NH+](CC=C)CCOc1c(C)cc(C)cc1Br ZINC000020272778 182202802 /nfs/dbraw/zinc/20/28/02/182202802.db2.gz LEHOQYLAJCDAHQ-UHFFFAOYSA-N 1 0 324.262 4.119 50 30 DIEARO C[NH+](C)CCOc1ccccc1-c1ccc(C(C)(C)C#N)cc1 ZINC000426525782 257247440 /nfs/dbraw/zinc/24/74/40/257247440.db2.gz BRJNLUQBRULNHL-UHFFFAOYSA-N 1 0 308.425 4.095 50 30 DIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)s1)Cc1ccccc1 ZINC000036101170 518719605 /nfs/dbraw/zinc/71/96/05/518719605.db2.gz VPONCARDUQUKJQ-GOSISDBHSA-N 1 0 315.482 4.386 50 30 DIEARO Cc1ccc[n+]([C@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001955944 563297691 /nfs/dbraw/zinc/29/76/91/563297691.db2.gz VZJMOBOCJKRZFP-QGZVFWFLSA-N 1 0 302.397 4.393 50 30 DIEARO Cc1ccc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1C ZINC000002559801 563309152 /nfs/dbraw/zinc/30/91/52/563309152.db2.gz FFFDWDKHEGBBPW-UHFFFAOYSA-N 1 0 314.408 4.045 50 30 DIEARO CC(C)n1c2ccccc2nc1[C@H]1CCC[N@H+](CCCCC#N)C1 ZINC000071907427 563332353 /nfs/dbraw/zinc/33/23/53/563332353.db2.gz NXANTCKKYCGNDF-KRWDZBQOSA-N 1 0 324.472 4.490 50 30 DIEARO [NH2+]=C(Nc1ccccc1)SCc1ccc(Br)cc1 ZINC000007664746 563340819 /nfs/dbraw/zinc/34/08/19/563340819.db2.gz QZLJNVGPSNJYIH-UHFFFAOYSA-N 1 0 321.243 4.329 50 30 DIEARO CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO ZINC000008036012 563343838 /nfs/dbraw/zinc/34/38/38/563343838.db2.gz OTKJDMGTUTTYMP-ZWKOTPCHSA-N 1 0 301.515 4.148 50 30 aggregator,endogenous,in-man DIEARO Cc1c(C[NH2+][C@@H](c2ccccc2)C2CCCC2)cc(C#N)n1C ZINC000127011420 563352897 /nfs/dbraw/zinc/35/28/97/563352897.db2.gz PKVYZUWLZMGCJO-FQEVSTJZSA-N 1 0 307.441 4.226 50 30 DIEARO N#CC1(c2ccc(-c3cccc4c3CC[NH2+]C4)cc2)CCCC1 ZINC000071415742 563499942 /nfs/dbraw/zinc/49/99/42/563499942.db2.gz JIDHGJDYBQWAET-UHFFFAOYSA-N 1 0 302.421 4.335 50 30 DIEARO C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C ZINC000005320256 563619652 /nfs/dbraw/zinc/61/96/52/563619652.db2.gz SLFGIOIONGJGRT-AWEZNQCLSA-N 1 0 323.465 4.359 50 30 world DIEARO C[N@H+](Cc1cccc(C#N)c1)Cc1ccc(Cl)c2cccnc12 ZINC000052580238 563789086 /nfs/dbraw/zinc/78/90/86/563789086.db2.gz SEDOICOAIPYHHZ-UHFFFAOYSA-N 1 0 321.811 4.392 50 30 DIEARO C=CCc1cc(C[N@H+](C)[C@@H](C)c2cccnc2)ccc1OCC ZINC000055072873 563815756 /nfs/dbraw/zinc/81/57/56/563815756.db2.gz XFWHUMQNFNXFFE-INIZCTEOSA-N 1 0 310.441 4.402 50 30 DIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000000278784 563840684 /nfs/dbraw/zinc/84/06/84/563840684.db2.gz SCYNBQAZICUPFO-GOSISDBHSA-N 1 0 314.448 4.250 50 30 DIEARO Cc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN(C)C)CC(C)(C)C2 ZINC000012654443 563928757 /nfs/dbraw/zinc/92/87/57/563928757.db2.gz APMRKHQRFMGUES-XQNSMLJCSA-N 1 0 320.440 4.263 50 30 biogenic DIEARO N#CCCCOc1cccc(C[N@@H+]2CCC[C@H]2c2ccc[nH]2)c1 ZINC000095430507 563931561 /nfs/dbraw/zinc/93/15/61/563931561.db2.gz GKLNEHZBVVYYIZ-IBGZPJMESA-N 1 0 309.413 4.034 50 30 DIEARO Cc1nc(CN(C)Cc2ccc(-c3ccccc3C#N)o2)cs1 ZINC000215963154 563940925 /nfs/dbraw/zinc/94/09/25/563940925.db2.gz YSXZUWQRZMOGFH-UHFFFAOYSA-N 1 0 323.421 4.215 50 30 DIEARO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N/Cc1ccccc1 ZINC000102891141 1041504181 /nfs/dbraw/zinc/50/41/81/1041504181.db2.gz DGCRIXAIXQVOJE-ZZEZOPTASA-N 1 0 319.364 4.402 50 30 DIEARO C=CCn1ncc(C[N@H+](Cc2cccnc2)C2CCCCC2)c1C ZINC000820505363 1057765697 /nfs/dbraw/zinc/76/56/97/1057765697.db2.gz RFXZYLWFBVLDCN-UHFFFAOYSA-N 1 0 324.472 4.107 50 30 DIEARO C[C@@H]([NH2+]Cc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1 ZINC000095437400 185365324 /nfs/dbraw/zinc/36/53/24/185365324.db2.gz DANVETYDWUZMHA-LLVKDONJSA-N 1 0 320.314 4.150 50 30 DIEARO C=CC[C@@H]1[NH2+]C2(CCCCC2)Cc2cc(OC)c(OC)cc21 ZINC000000228108 180732200 /nfs/dbraw/zinc/73/22/00/180732200.db2.gz JMLDXSOHLYWBHA-INIZCTEOSA-N 1 0 301.430 4.170 50 30 biogenic DIEARO C[C@H](c1cccs1)[N@H+](C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000065419474 184341262 /nfs/dbraw/zinc/34/12/62/184341262.db2.gz LBKBEUHNUWOIOE-CYBMUJFWSA-N 1 0 319.495 4.125 50 30 DIEARO Cc1cc(-c2ccc([C@H](C)[NH+]3CCCC3)cc2)nc(C)c1C#N ZINC000426521461 257247832 /nfs/dbraw/zinc/24/78/32/257247832.db2.gz OYDWCLFAWAAKIP-INIZCTEOSA-N 1 0 305.425 4.394 50 30 DIEARO Cc1cc(-c2cccc([C@H](C)[NH+]3CCCC3)c2)nc(C)c1C#N ZINC000426361916 257253307 /nfs/dbraw/zinc/25/33/07/257253307.db2.gz IYPUORJHFVZZDI-INIZCTEOSA-N 1 0 305.425 4.394 50 30 DIEARO C=CCOc1c(Cl)cc(C[NH2+]Cc2cccs2)cc1OC ZINC000002178128 257262606 /nfs/dbraw/zinc/26/26/06/257262606.db2.gz PHLMSBNPAGLJAE-UHFFFAOYSA-N 1 0 323.845 4.265 50 30 DIEARO C=CC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)[NH+](CC)CC ZINC000328597226 257265418 /nfs/dbraw/zinc/26/54/18/257265418.db2.gz GALJEICHHPZJPO-CQSZACIVSA-N 1 0 314.351 4.231 50 30 DIEARO Cc1cc(C)c(C#N)c(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)n1 ZINC000534670044 334319982 /nfs/dbraw/zinc/31/99/82/334319982.db2.gz ZJBUTDVLBDFOEA-MRXNPFEDSA-N 1 0 305.425 4.394 50 30 DIEARO C=CC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000006855850 518952166 /nfs/dbraw/zinc/95/21/66/518952166.db2.gz FOMAFDMJLJXSDJ-UHFFFAOYSA-N 1 0 305.780 4.334 50 30 DIEARO C=CC[C@@H]([NH2+]Cc1ccccc1)c1ccc(Br)o1 ZINC000004832344 519107605 /nfs/dbraw/zinc/10/76/05/519107605.db2.gz CDTDMQXDJXKYOX-CYBMUJFWSA-N 1 0 306.203 4.449 50 30 DIEARO C=CCc1cc(Cl)ccc1OCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000004912927 519131789 /nfs/dbraw/zinc/13/17/89/519131789.db2.gz HABRQECMGVYQFZ-GASCZTMLSA-N 1 0 307.865 4.425 50 30 DIEARO C[C@]1([N+](=O)Cc2ccc(Cl)cc2Cl)CCCC/C1=N\O ZINC000013785795 563389428 /nfs/dbraw/zinc/38/94/28/563389428.db2.gz LYPKRGJRZPELCO-NKZAVDISSA-N 1 0 315.200 4.086 50 30 DIEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccccc1Br ZINC000011039263 563433172 /nfs/dbraw/zinc/43/31/72/563433172.db2.gz UUDIANUADXYJPD-LBPRGKRZSA-N 1 0 315.214 4.172 50 30 DIEARO C=CCN(Cc1nc(C(C)C)cs1)Cc1cccc(OC)c1 ZINC000055060832 563816130 /nfs/dbraw/zinc/81/61/30/563816130.db2.gz MDMBBFHWXIGEEW-UHFFFAOYSA-N 1 0 316.470 4.463 50 30 DIEARO CCCCCCCCCCCCCCC[C@H](O)[C@H]([NH3+])CO ZINC000008034905 563877627 /nfs/dbraw/zinc/87/76/27/563877627.db2.gz OTKJDMGTUTTYMP-MSOLQXFVSA-N 1 0 301.515 4.148 50 30 aggregator,in-vitro DIEARO CCOc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)cc1 ZINC000012992702 563929055 /nfs/dbraw/zinc/92/90/55/563929055.db2.gz BFRXASKWRLJOIO-FQEVSTJZSA-N 1 0 306.409 4.294 50 30 DIEARO CC(C)[NH+]=C(NCc1cc2ccccc2o1)NC1CCCCC1 ZINC000072283266 1054156268 /nfs/dbraw/zinc/15/62/68/1054156268.db2.gz ZAWBGMUBFSEJBV-UHFFFAOYSA-N 1 0 313.445 4.209 50 30 DIEARO CC(C)C[N@@H+]1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769326 191030331 /nfs/dbraw/zinc/03/03/31/191030331.db2.gz IKOVEJQWOJVFBI-OAQYLSRUSA-N 1 0 318.464 4.474 50 30 DIEARO CC(C)N=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1 ZINC000004051207 181066626 /nfs/dbraw/zinc/06/66/26/181066626.db2.gz GVTRTTIIBSQWMD-UHFFFAOYSA-N 1 0 307.319 4.368 50 30 DIEARO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C ZINC000004176889 181082156 /nfs/dbraw/zinc/08/21/56/181082156.db2.gz IDGPQMVIEZTKQS-LRGNLBRXSA-N 1 0 307.437 4.406 50 30 DIEARO C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1 ZINC000004185231 181083313 /nfs/dbraw/zinc/08/33/13/181083313.db2.gz AKGQWHSLZGLQQQ-UHFFFAOYSA-N 1 0 310.502 4.443 50 30 DIEARO CC(C)[NH+]1CCC(N=Nc2ccnc3cc(Cl)ccc23)CC1 ZINC000004867913 181165772 /nfs/dbraw/zinc/16/57/72/181165772.db2.gz DPGHNTIXABGWEU-UHFFFAOYSA-N 1 0 316.836 4.160 50 30 DIEARO N#CC1(c2ccccc2)CCC([NH2+]CCc2ccccc2)CC1 ZINC000006650886 181365393 /nfs/dbraw/zinc/36/53/93/181365393.db2.gz HUFVNBLPWYHYDS-UHFFFAOYSA-N 1 0 304.437 4.223 50 30 DIEARO Cc1c(C#N)c(-c2cccc([C@H](C)[NH+]3CCCC3)c2)c(C)n1C ZINC000426388358 257252790 /nfs/dbraw/zinc/25/27/90/257252790.db2.gz DJBDJZCODFLGBL-AWEZNQCLSA-N 1 0 307.441 4.337 50 30 DIEARO CC(C)(C)c1ccc(CSC(=[NH2+])NCc2ccco2)cc1 ZINC000019672902 519031311 /nfs/dbraw/zinc/03/13/11/519031311.db2.gz DSGIPONOWQAJNX-UHFFFAOYSA-N 1 0 302.443 4.325 50 30 DIEARO C=CCOc1ccc(C[NH2+]Cc2ccccc2Cl)cc1OC ZINC000002862189 519034072 /nfs/dbraw/zinc/03/40/72/519034072.db2.gz JXDVTAWZTKOWNK-UHFFFAOYSA-N 1 0 317.816 4.203 50 30 DIEARO COc1ccc2c(c1)-c1c(ss/c1=[S+]\C)C(C)(C)N2 ZINC000004734614 525506726 /nfs/dbraw/zinc/50/67/26/525506726.db2.gz VOGHIVOXUFDXDR-UHFFFAOYSA-N 1 0 310.489 4.390 50 30 DIEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)CC1CCCCC1 ZINC000004818980 526814971 /nfs/dbraw/zinc/81/49/71/526814971.db2.gz VFOHXFYNIFNSLY-UHFFFAOYSA-N 1 0 324.424 4.168 50 30 DIEARO O=[N+](Cc1ccc(Cl)cc1)Cc1ccccc1Br ZINC000012959131 563375597 /nfs/dbraw/zinc/37/55/97/563375597.db2.gz IHZOHKUDZGBSCO-MFOYZWKCSA-N 1 0 324.605 4.232 50 30 DIEARO N#Cc1ccc(C[NH+]2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000013985505 563536404 /nfs/dbraw/zinc/53/64/04/563536404.db2.gz LWSQUDUNSIPLHB-UHFFFAOYSA-N 1 0 317.392 4.079 50 30 DIEARO CCCCCCCCCCCCCC[N+](C)(CCO)CCO ZINC000100004436 563544502 /nfs/dbraw/zinc/54/45/02/563544502.db2.gz CMKROKGNOJSPRM-UHFFFAOYSA-N 1 0 316.550 4.119 50 30 DIEARO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)CCCn1nc(C)cc1C ZINC000055307552 563816533 /nfs/dbraw/zinc/81/65/33/563816533.db2.gz FCFXGNXTZWKBDY-LJQANCHMSA-N 1 0 323.484 4.042 50 30 DIEARO CCC(C)(CC)[C@@](O)(C#CC[NH+]1CCCCC1)c1ccccc1 ZINC000001234571 563841068 /nfs/dbraw/zinc/84/10/68/563841068.db2.gz HAYDGIUXIOEORS-OAQYLSRUSA-N 1 0 313.485 4.190 50 30 DIEARO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1C ZINC000002379772 563842570 /nfs/dbraw/zinc/84/25/70/563842570.db2.gz IDGPQMVIEZTKQS-MBPVOVBZSA-N 1 0 307.437 4.406 50 30 DIEARO CCc1cccc2c(C(=O)C[n+]3ccc4ccccc4c3)c[nH]c21 ZINC000007714615 563917993 /nfs/dbraw/zinc/91/79/93/563917993.db2.gz UHDJMEINFJXBIJ-UHFFFAOYSA-O 1 0 315.396 4.054 50 30 DIEARO CCCCNc1nc2ccccc2n1Cc1ccc(C#N)cc1 ZINC000007738337 563918533 /nfs/dbraw/zinc/91/85/33/563918533.db2.gz XBOZGBVJSNIUIO-UHFFFAOYSA-N 1 0 304.397 4.168 50 30 DIEARO C[C@H]([NH2+]CCc1cccc2cccnc21)c1ccc(C#N)s1 ZINC000095979796 563933817 /nfs/dbraw/zinc/93/38/17/563933817.db2.gz WQYDHGBRDNAROY-ZDUSSCGKSA-N 1 0 307.422 4.061 50 30 DIEARO CN(CCC#N)c1ccc(C[NH2+]CC(C)(C)c2ccccc2)cc1 ZINC000097287773 563938022 /nfs/dbraw/zinc/93/80/22/563938022.db2.gz CLLKPCJXZJZTTB-UHFFFAOYSA-N 1 0 321.468 4.104 50 30 DIEARO COc1cccc2cc([C@H](C)[NH2+]Cc3cccc(C#N)c3)oc21 ZINC000028925953 563940968 /nfs/dbraw/zinc/94/09/68/563940968.db2.gz QQASWBZQSFIPGB-ZDUSSCGKSA-N 1 0 306.365 4.164 50 30 DIEARO C=CC[NH2+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000003051219 563941762 /nfs/dbraw/zinc/94/17/62/563941762.db2.gz NGVWRWNEQHLYRD-UHFFFAOYSA-N 1 0 322.235 4.005 50 30 DIEARO C(#CC[NH+]1CCCCC1)CN(c1ccccc1)c1ccccc1 ZINC000005027216 181192302 /nfs/dbraw/zinc/19/23/02/181192302.db2.gz JJRKRURAGVALCY-UHFFFAOYSA-N 1 0 304.437 4.314 50 30 DIEARO C=CCN1C=CC(=Cc2cc(C)c3ccccc3[n+]2CC)C=C1 ZINC000020070398 182184717 /nfs/dbraw/zinc/18/47/17/182184717.db2.gz CGVQHRNITONWAC-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO C=CC[n+]1c(C=C2C=CN(CC)C=C2)cc(C)c2ccccc21 ZINC000020807892 182248164 /nfs/dbraw/zinc/24/81/64/182248164.db2.gz ARBOXIXIKWFHBV-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3nc4ccccc4o3)C2)cc1 ZINC000024662659 182386988 /nfs/dbraw/zinc/38/69/88/182386988.db2.gz GBQQBZWMDRDPQR-KRWDZBQOSA-N 1 0 317.392 4.079 50 30 DIEARO CC(C)(C)OCc1cccc(C[NH2+]Cc2cccc(C#N)c2)c1 ZINC000071854224 184869758 /nfs/dbraw/zinc/86/97/58/184869758.db2.gz XWSYBGGXMFLMTH-UHFFFAOYSA-N 1 0 308.425 4.163 50 30 DIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101759 518719399 /nfs/dbraw/zinc/71/93/99/518719399.db2.gz MSDXDMRVWKWTOG-OAQYLSRUSA-N 1 0 309.453 4.324 50 30 DIEARO C=CCc1ccc(OCCCC[NH+]2CCC(C)CC2)c(OC)c1 ZINC000003906278 519135885 /nfs/dbraw/zinc/13/58/85/519135885.db2.gz MOBSJSNFEZUXJF-UHFFFAOYSA-N 1 0 317.473 4.315 50 30 DIEARO CC(C)[C@@H]([NH2+]Cc1ccc(OCC#N)cc1)c1cccs1 ZINC000035017458 519799120 /nfs/dbraw/zinc/79/91/20/519799120.db2.gz LWROFGTUMWSVOQ-QGZVFWFLSA-N 1 0 300.427 4.137 50 30 DIEARO CC(C)[C@H]([NH2+]Cc1ccc(OCC#N)cc1)c1cccs1 ZINC000035017456 519820985 /nfs/dbraw/zinc/82/09/85/519820985.db2.gz LWROFGTUMWSVOQ-KRWDZBQOSA-N 1 0 300.427 4.137 50 30 DIEARO CC(C)n1c2ccccc2nc1[C@@H]1CCC[N@H+](CCCCC#N)C1 ZINC000071907426 563332639 /nfs/dbraw/zinc/33/26/39/563332639.db2.gz NXANTCKKYCGNDF-QGZVFWFLSA-N 1 0 324.472 4.490 50 30 DIEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccccc1Br ZINC000011039267 563433285 /nfs/dbraw/zinc/43/32/85/563433285.db2.gz UUDIANUADXYJPD-GFCCVEGCSA-N 1 0 315.214 4.172 50 30 DIEARO CCC(C#CC(O)(c1ccccc1)c1ccccc1)(CC)[NH+](C)C ZINC000001234564 563841385 /nfs/dbraw/zinc/84/13/85/563841385.db2.gz HJHCCOXNDCLOKK-UHFFFAOYSA-N 1 0 321.464 4.046 50 30 DIEARO N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CCc3cc(Br)ccc32)C1 ZINC000221847376 563869584 /nfs/dbraw/zinc/86/95/84/563869584.db2.gz DGKMEQLSBINKFE-DIOULYMOSA-N 1 0 319.246 4.108 50 30 DIEARO CC[NH+](CC)CCON=C1CCCc2sc3c(c21)CCCC3 ZINC000252606035 563917526 /nfs/dbraw/zinc/91/75/26/563917526.db2.gz GOVDEDAZOPLEHS-UHFFFAOYSA-N 1 0 320.502 4.026 50 30 DIEARO Cc1nc2cc(N=Cc3cccc(Br)c3)ccc2[nH]1 ZINC000252624515 563919212 /nfs/dbraw/zinc/91/92/12/563919212.db2.gz PPHYBZQDLWYOHF-UHFFFAOYSA-N 1 0 314.186 4.384 50 30 DIEARO CCCC[NH2+]Cc1cccn1-c1sc2c(c1C#N)CCCC2 ZINC000002495950 563938273 /nfs/dbraw/zinc/93/82/73/563938273.db2.gz JUHXLVQXIJGKKS-UHFFFAOYSA-N 1 0 313.470 4.179 50 30 DIEARO c1ccc2sc(N=NC3CC[NH+](C4CCCC4)CC3)nc2c1 ZINC000071817216 563958851 /nfs/dbraw/zinc/95/88/51/563958851.db2.gz MIGRVAQSJCSLEW-UHFFFAOYSA-N 1 0 314.458 4.103 50 30 DIEARO CCOC(=O)c1[nH]c2ccc(C)cc2c1/[NH+]=C(\C)N(CC)CC ZINC000004109590 181074711 /nfs/dbraw/zinc/07/47/11/181074711.db2.gz VCYRYMXWJOLNTF-CPNJWEJPSA-N 1 0 315.417 4.045 50 30 DIEARO CCN(CC)C(Nc1ccccc1)=[NH+]Cc1ccc(Cl)cc1 ZINC000005470360 181247334 /nfs/dbraw/zinc/24/73/34/181247334.db2.gz XWZGDRBISLQWQG-UHFFFAOYSA-N 1 0 315.848 4.459 50 30 DIEARO C=CC[C@]1(O)C[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C ZINC000015938877 182026025 /nfs/dbraw/zinc/02/60/25/182026025.db2.gz IDGPQMVIEZTKQS-CZGNIMDHSA-N 1 0 307.437 4.406 50 30 DIEARO C=CC[n+]1c(C=C2C=CN(CC)C=C2)ccc2cc(C)ccc21 ZINC000020070407 182185371 /nfs/dbraw/zinc/18/53/71/182185371.db2.gz HCPYKODXVPZTLF-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO Cc1cc(C)c(C#N)c(-c2ccc([C@H](C)[NH+]3CCCC3)cc2)n1 ZINC000426486472 257249632 /nfs/dbraw/zinc/24/96/32/257249632.db2.gz UEFGHCHCBIHGBP-INIZCTEOSA-N 1 0 305.425 4.394 50 30 DIEARO Cc1c(C#N)c(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)c(C)n1C ZINC000426388359 257252084 /nfs/dbraw/zinc/25/20/84/257252084.db2.gz DJBDJZCODFLGBL-CQSZACIVSA-N 1 0 307.441 4.337 50 30 DIEARO Cc1cc(C#N)c(-c2cccc([C@H](C)[NH+]3CCCC3)c2)nc1C ZINC000426379732 257252616 /nfs/dbraw/zinc/25/26/16/257252616.db2.gz MNGOSNMPDKDISI-INIZCTEOSA-N 1 0 305.425 4.394 50 30 DIEARO C=CC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1 ZINC000003462372 257265842 /nfs/dbraw/zinc/26/58/42/257265842.db2.gz JAHBWDHQRCNRKB-UHFFFAOYSA-N 1 0 311.425 4.200 50 30 DIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1F ZINC000036103046 518725503 /nfs/dbraw/zinc/72/55/03/518725503.db2.gz RVXRXFOUYJGMDC-IBGZPJMESA-N 1 0 313.416 4.155 50 30 DIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)s1)Cc1ccccc1 ZINC000036101173 518726453 /nfs/dbraw/zinc/72/64/53/518726453.db2.gz VPONCARDUQUKJQ-SFHVURJKSA-N 1 0 315.482 4.386 50 30 DIEARO C=CCc1ccc(OCCCC[NH+]2CCCCCC2)c(OC)c1 ZINC000002839013 519136576 /nfs/dbraw/zinc/13/65/76/519136576.db2.gz PMGCCQQNFQDIML-UHFFFAOYSA-N 1 0 317.473 4.459 50 30 DIEARO C[N+](=O)Cc1cc(Cl)cc(Cl)c1OCc1ccccc1 ZINC000001391788 563633474 /nfs/dbraw/zinc/63/34/74/563633474.db2.gz RGIPWUKOXIZAML-NVMNQCDNSA-N 1 0 310.180 4.131 50 30 DIEARO Cc1cc[n+]([C@H](C)C(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002896216 563317714 /nfs/dbraw/zinc/31/77/14/563317714.db2.gz LFXFFBJIBSLMNJ-QGZVFWFLSA-N 1 0 302.397 4.393 50 30 DIEARO CCCCCCCCC[C@H](C)N(CC)C(=O)C[NH+]1CCCC1 ZINC000101014514 563555936 /nfs/dbraw/zinc/55/59/36/563555936.db2.gz AQYCRYCATHBSHP-SFHVURJKSA-N 1 0 310.526 4.460 50 30 DIEARO CC[NH+](CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000050914231 563613279 /nfs/dbraw/zinc/61/32/79/563613279.db2.gz MCELMSQHTKQYLN-UHFFFAOYSA-N 1 0 323.849 4.393 50 30 DIEARO CCOc1ccc([C@@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)cc1 ZINC000012818223 563837593 /nfs/dbraw/zinc/83/75/93/563837593.db2.gz ZFGUQPZXNIYORP-FQEVSTJZSA-N 1 0 306.409 4.294 50 30 DIEARO C=C(C)C[N@@H+](CC)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000214738 563840700 /nfs/dbraw/zinc/84/07/00/563840700.db2.gz UAYFHKQCAOYVKF-UHFFFAOYSA-N 1 0 300.358 4.253 50 30 DIEARO COC(C#C[C@@H](C(C)C)[NH+](C)C)(c1ccccc1)c1ccccc1 ZINC000001835376 563841920 /nfs/dbraw/zinc/84/19/20/563841920.db2.gz XWFQEJIXGGKSKU-NRFANRHFSA-N 1 0 321.464 4.166 50 30 DIEARO CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO ZINC000008214671 563877811 /nfs/dbraw/zinc/87/78/11/563877811.db2.gz OTKJDMGTUTTYMP-ROUUACIJSA-N 1 0 301.515 4.148 50 30 aggregator,investigational DIEARO COc1ccc(CC[NH+]=C2CCCc3ccccc3N2)cc1OC ZINC000000210089 563886869 /nfs/dbraw/zinc/88/68/69/563886869.db2.gz ONQIBOYAILECNM-UHFFFAOYSA-N 1 0 324.424 4.093 50 30 biogenic DIEARO N#Cc1c(C[N@@H+]2CCC[C@]3(CC=CCC3)C2)cn2ccccc12 ZINC000170626888 563908782 /nfs/dbraw/zinc/90/87/82/563908782.db2.gz KDCFRCHMXDPMNE-HXUWFJFHSA-N 1 0 305.425 4.133 50 30 DIEARO Cc1ccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)cc1 ZINC000002565307 563915751 /nfs/dbraw/zinc/91/57/51/563915751.db2.gz SXMIBUYJSRRLAF-UHFFFAOYSA-N 1 0 312.392 4.472 50 30 DIEARO N#Cc1ccc(CSC2=[NH+]CCCN2C2CCCCC2)cc1 ZINC000000144920 563926618 /nfs/dbraw/zinc/92/66/18/563926618.db2.gz XMPYQNDAKQKLKS-UHFFFAOYSA-N 1 0 313.470 4.186 50 30 DIEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(Br)c1 ZINC000028925724 563940975 /nfs/dbraw/zinc/94/09/75/563940975.db2.gz MBXGGAHSFBHWBV-GFCCVEGCSA-N 1 0 315.214 4.172 50 30 DIEARO COc1cc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)ccc1OC(C)C ZINC000030632431 563943539 /nfs/dbraw/zinc/94/35/39/563943539.db2.gz YCRVZGLSLGLGQP-OAHLLOKOSA-N 1 0 324.424 4.205 50 30 DIEARO N#Cc1cccc(C[NH2+]Cc2ccnc(Oc3ccccc3)c2)c1 ZINC000030901719 563943910 /nfs/dbraw/zinc/94/39/10/563943910.db2.gz PSCZBQDGLSYRNM-UHFFFAOYSA-N 1 0 315.376 4.035 50 30 DIEARO C=CCOc1c(Cl)cc(C[NH2+]C2CCCCC2)cc1OC ZINC000002862204 568416531 /nfs/dbraw/zinc/41/65/31/568416531.db2.gz BFPZTPQKMKMHKA-UHFFFAOYSA-N 1 0 309.837 4.336 50 30 DIEARO C(=N/CC12CC3CC(CC(C3)C1)C2)\c1ccc2c(c1)OCCO2 ZINC000007986630 1044693029 /nfs/dbraw/zinc/69/30/29/1044693029.db2.gz IBIUIGVCZNHFMA-CIAFOILYSA-N 1 0 311.425 4.093 50 30 DIEARO CCn1cc(C[N@@H+]2CC[C@H](c3cccc(Cl)c3)C2)cc1C#N ZINC000826773259 1050385193 /nfs/dbraw/zinc/38/51/93/1050385193.db2.gz CHFRKMVMWWBLPO-INIZCTEOSA-N 1 0 313.832 4.023 50 30 DIEARO CCOC(C#CC[NH+](CC)CC)(c1ccccc1)c1ccccc1 ZINC000001823248 180897776 /nfs/dbraw/zinc/89/77/76/180897776.db2.gz FHXIOSKMEFPMNW-UHFFFAOYSA-N 1 0 321.464 4.312 50 30 DIEARO CC[NH+](CC)CCC#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000002226279 180915792 /nfs/dbraw/zinc/91/57/92/180915792.db2.gz DDVUZUDVWMZRBI-NRFANRHFSA-N 1 0 313.485 4.190 50 30 DIEARO [NH2+]=C(Nc1ccccc1)SCn1c2ccccc2oc1=S ZINC000004455740 181110923 /nfs/dbraw/zinc/11/09/23/181110923.db2.gz YZZUPLSWVGUKOX-UHFFFAOYSA-N 1 0 315.423 4.301 50 30 DIEARO CCC[NH+]1CCC(N=Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000004933874 181174815 /nfs/dbraw/zinc/17/48/15/181174815.db2.gz FTWPDDXRXQORRZ-UHFFFAOYSA-N 1 0 300.233 4.267 50 30 DIEARO Cc1cc[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc12 ZINC000005681142 181271469 /nfs/dbraw/zinc/27/14/69/181271469.db2.gz GWXIAHCQMNABMT-UHFFFAOYSA-N 1 0 312.392 4.472 50 30 DIEARO CCOc1ccc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)cc1 ZINC000057446883 184038493 /nfs/dbraw/zinc/03/84/93/184038493.db2.gz GHBNROZCFAORAW-HXUWFJFHSA-N 1 0 324.399 4.433 50 30 DIEARO CCOc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)cc1 ZINC000057446877 184038548 /nfs/dbraw/zinc/03/85/48/184038548.db2.gz GHBNROZCFAORAW-FQEVSTJZSA-N 1 0 324.399 4.433 50 30 DIEARO c1ccc2nc(N=NC3CC[NH+](C4CCCCC4)CC3)ccc2c1 ZINC000063356155 184281279 /nfs/dbraw/zinc/28/12/79/184281279.db2.gz ZTRBUDYSMDQWGG-UHFFFAOYSA-N 1 0 322.456 4.431 50 30 DIEARO N#CC1(c2ccccc2)CCC([NH2+]Cc2ccccc2F)CC1 ZINC000009595476 256524332 /nfs/dbraw/zinc/52/43/32/256524332.db2.gz DBAYMQPKJNRCCL-UHFFFAOYSA-N 1 0 308.400 4.319 50 30 DIEARO Cc1c(C#N)c(-c2ccc([C@H](C)[NH+]3CCCC3)cc2)c(C)n1C ZINC000426555859 257247064 /nfs/dbraw/zinc/24/70/64/257247064.db2.gz HJVPMYZTZLDZFC-AWEZNQCLSA-N 1 0 307.441 4.337 50 30 DIEARO C#CC[N@@H+](Cc1nc(-c2ccc(C)o2)oc1C)C1CCCCC1 ZINC000023338255 518261638 /nfs/dbraw/zinc/26/16/38/518261638.db2.gz IRKUKWCOFNADLD-UHFFFAOYSA-N 1 0 312.413 4.319 50 30 DIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101760 518725156 /nfs/dbraw/zinc/72/51/56/518725156.db2.gz MSDXDMRVWKWTOG-NRFANRHFSA-N 1 0 309.453 4.324 50 30 DIEARO C=CCOc1ccc(C[NH2+][C@@H](C)c2ccncc2)cc1Cl ZINC000066969822 519035808 /nfs/dbraw/zinc/03/58/08/519035808.db2.gz DOQLXPRYDUAVOZ-ZDUSSCGKSA-N 1 0 302.805 4.151 50 30 DIEARO C=CCSc1ccccc1NC(=O)C[N@@H+](C)C1CCCCC1 ZINC000032751274 519077735 /nfs/dbraw/zinc/07/77/35/519077735.db2.gz AJGRXTNBVIGOHM-UHFFFAOYSA-N 1 0 318.486 4.168 50 30 DIEARO C=CCn1cc(C[NH2+][C@H](C)c2ccccc2C(F)(F)F)c(C)n1 ZINC000055393407 519283479 /nfs/dbraw/zinc/28/34/79/519283479.db2.gz QIUGHHDFQBFJFN-CYBMUJFWSA-N 1 0 323.362 4.247 50 30 DIEARO Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)NCc2cccs2)cc1 ZINC000082049971 524397607 /nfs/dbraw/zinc/39/76/07/524397607.db2.gz FDODPNZHWAJIJR-AWEZNQCLSA-N 1 0 302.443 4.034 50 30 DIEARO C#CC[C@@H](CC)[NH2+]C1CCN(c2ccc(C(C)(C)C)cc2)CC1 ZINC000097228403 563514129 /nfs/dbraw/zinc/51/41/29/563514129.db2.gz SSRFKRYLDDYISM-GOSISDBHSA-N 1 0 312.501 4.344 50 30 DIEARO CCCCCCCCCCCCNC(=O)c1ccc[n+](C)c1 ZINC000100857780 563553865 /nfs/dbraw/zinc/55/38/65/563553865.db2.gz PMVWUAQRRDDHRF-UHFFFAOYSA-O 1 0 305.486 4.162 50 30 DIEARO CCC[NH+](CC#C[C@@](O)(c1ccccc1)C1CCCC1)CCC ZINC000002478651 563621687 /nfs/dbraw/zinc/62/16/87/563621687.db2.gz LIYWBCKTLZOEHC-OAQYLSRUSA-N 1 0 313.485 4.190 50 30 DIEARO CCN(CCC#N)c1ccc(C[NH2+]Cc2ccc(C)cc2)c(C)c1 ZINC000005689808 563653458 /nfs/dbraw/zinc/65/34/58/563653458.db2.gz KBWNAYASBBTJPP-UHFFFAOYSA-N 1 0 321.468 4.333 50 30 DIEARO C=CCN(Cc1ccc(C)s1)Cc1c2ccccc2nn1C ZINC000055182579 563815673 /nfs/dbraw/zinc/81/56/73/563815673.db2.gz AIRGZSPFMAQLHX-UHFFFAOYSA-N 1 0 311.454 4.131 50 30 DIEARO COC(C#C[C@H](C(C)C)[NH+](C)C)(c1ccccc1)c1ccccc1 ZINC000001835375 563841850 /nfs/dbraw/zinc/84/18/50/563841850.db2.gz XWFQEJIXGGKSKU-OAQYLSRUSA-N 1 0 321.464 4.166 50 30 DIEARO N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CCc3cc(Br)ccc32)C1 ZINC000221847316 563869597 /nfs/dbraw/zinc/86/95/97/563869597.db2.gz DGKMEQLSBINKFE-DJSGYFEHSA-N 1 0 319.246 4.108 50 30 DIEARO C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCCC1 ZINC000001901895 563883446 /nfs/dbraw/zinc/88/34/46/563883446.db2.gz ZVYIXFNFATYXNU-UHFFFAOYSA-N 1 0 314.452 4.091 50 30 DIEARO Cc1c(C[NH2+][C@@H](C)c2ccc3ccccc3c2)cc(C#N)n1C ZINC000009910048 563909080 /nfs/dbraw/zinc/90/90/80/563909080.db2.gz CBJIBQQHFWLZSD-AWEZNQCLSA-N 1 0 303.409 4.209 50 30 DIEARO C[C@@H](c1ccncc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215141758 563925946 /nfs/dbraw/zinc/92/59/46/563925946.db2.gz JOFYUUVBLQTTNG-HNNXBMFYSA-N 1 0 317.392 4.406 50 30 DIEARO C=CCOc1ccc2ccccc2c1C[NH2+]Cc1cccnc1 ZINC000002862400 568416588 /nfs/dbraw/zinc/41/65/88/568416588.db2.gz LOQLTORCRLACSH-UHFFFAOYSA-N 1 0 304.393 4.089 50 30 DIEARO C#CC[N@@H+](Cc1nc(-c2cccs2)oc1C)C1CCCCC1 ZINC000014972931 1045560713 /nfs/dbraw/zinc/56/07/13/1045560713.db2.gz OLVZMRBZWZCGFZ-UHFFFAOYSA-N 1 0 314.454 4.479 50 30 DIEARO Cc1[nH+]c(/C=C\C(=O)c2cc3ccccc3o2)c2ccccn12 ZINC000098007447 1047117811 /nfs/dbraw/zinc/11/78/11/1047117811.db2.gz MKLMPVQMFMDUTR-KTKRTIGZSA-N 1 0 302.333 4.285 50 30 DIEARO C=C(C)[C@@H]1CC=C(C[N@H+](C)Cc2cc(-c3ccncc3)no2)CC1 ZINC000952869517 1051122141 /nfs/dbraw/zinc/12/21/41/1051122141.db2.gz INVZBYRQKCDQPK-QGZVFWFLSA-N 1 0 323.440 4.471 50 30 DIEARO CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C ZINC001501017206 1063492093 /nfs/dbraw/zinc/49/20/93/1063492093.db2.gz GGSFJHOOJSIRKL-OVMWUVNSSA-N 1 0 313.526 4.137 50 30 DIEARO Cc1ccc2[nH]c([C@@H]3CCCN3Cc3ccccc3C#N)nc2c1 ZINC000072172519 191069148 /nfs/dbraw/zinc/06/91/48/191069148.db2.gz WEWDDXFRYUJORA-IBGZPJMESA-N 1 0 316.408 4.080 50 30 DIEARO Cc1ccc2[nH]c([C@H]3CCCN3Cc3ccccc3C#N)nc2c1 ZINC000072172520 191069367 /nfs/dbraw/zinc/06/93/67/191069367.db2.gz WEWDDXFRYUJORA-LJQANCHMSA-N 1 0 316.408 4.080 50 30 DIEARO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1C ZINC000004176881 181081924 /nfs/dbraw/zinc/08/19/24/181081924.db2.gz IDGPQMVIEZTKQS-UMSONDCASA-N 1 0 307.437 4.406 50 30 DIEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000004980693 181183826 /nfs/dbraw/zinc/18/38/26/181183826.db2.gz GZPDUQPUQOPPBP-SFHVURJKSA-N 1 0 314.448 4.250 50 30 DIEARO COc1ccc(/C=C/C(=O)c2c(C)[nH+]c3ccccc3c2N)cc1 ZINC000018222327 182099723 /nfs/dbraw/zinc/09/97/23/182099723.db2.gz VDQZUUNCNZNELZ-FMIVXFBMSA-N 1 0 318.376 4.030 50 30 DIEARO C#CC[N@@H+](Cc1nc(-c2ccsc2)oc1C)C1CCCCC1 ZINC000020600679 182236345 /nfs/dbraw/zinc/23/63/45/182236345.db2.gz RCIJDOKGYCCQRB-UHFFFAOYSA-N 1 0 314.454 4.479 50 30 DIEARO CC[NH+](CC)CC#CCOC(c1ccccc1)c1ccccc1 ZINC000001822402 257262472 /nfs/dbraw/zinc/26/24/72/257262472.db2.gz NUUUPPWZYJRJGI-UHFFFAOYSA-N 1 0 307.437 4.138 50 30 DIEARO C=CCC[C@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1C ZINC000036104449 518725843 /nfs/dbraw/zinc/72/58/43/518725843.db2.gz YBPBUDYFHVZGAP-NRFANRHFSA-N 1 0 309.453 4.324 50 30 DIEARO Cc1ccc(C[NH2+]Cc2cn(CCC#N)c3ccccc23)cc1 ZINC000006912420 524586639 /nfs/dbraw/zinc/58/66/39/524586639.db2.gz WIBUWWTUHXDDOW-UHFFFAOYSA-N 1 0 303.409 4.153 50 30 DIEARO CCCCCCCCCCCC[n+]1ccc2c(c1)nnn2C ZINC000001786664 563295694 /nfs/dbraw/zinc/29/56/94/563295694.db2.gz DRFMRJBOMFXSMB-UHFFFAOYSA-N 1 0 303.474 4.177 50 30 DIEARO C#CCOc1ccc(C[NH2+]C(C)(C)CC(C)(C)C)cc1OCC ZINC000002890749 563316694 /nfs/dbraw/zinc/31/66/94/563316694.db2.gz NLSSKHWZXKQVSF-UHFFFAOYSA-N 1 0 317.473 4.402 50 30 DIEARO Cc1cc(NC(=NC2CC2)c2ccccc2)n(-c2ccccc2)n1 ZINC000003199028 563323197 /nfs/dbraw/zinc/32/31/97/563323197.db2.gz DJHFIUQDNXTTGC-UHFFFAOYSA-N 1 0 316.408 4.011 50 30 DIEARO CC(C)(C#N)c1ccc(-c2ccc(C[NH+]3CCCC3)cn2)cc1 ZINC000097532220 563540078 /nfs/dbraw/zinc/54/00/78/563540078.db2.gz ZEYGCSPJIYXQRS-UHFFFAOYSA-N 1 0 305.425 4.146 50 30 DIEARO C[C@H](N[C@@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629119 563677212 /nfs/dbraw/zinc/67/72/12/563677212.db2.gz AIPROVRUFFOFBP-KBXCAEBGSA-N 1 0 319.433 4.455 50 30 DIEARO C=CCN(Cc1cnc(SCC)nc1)Cc1ccccc1C ZINC000055182645 563815735 /nfs/dbraw/zinc/81/57/35/563815735.db2.gz IFJMBMSWIONLEP-UHFFFAOYSA-N 1 0 313.470 4.085 50 30 DIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)CC1 ZINC000005394344 563832179 /nfs/dbraw/zinc/83/21/79/563832179.db2.gz LGDKQAWTYVHNPV-HXUWFJFHSA-N 1 0 310.485 4.420 50 30 DIEARO Cc1c(C[NH2+][C@H](C)c2ccc3ccccc3c2)cc(C#N)n1C ZINC000009910051 563909127 /nfs/dbraw/zinc/90/91/27/563909127.db2.gz CBJIBQQHFWLZSD-CQSZACIVSA-N 1 0 303.409 4.209 50 30 DIEARO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CCc3cc(Br)ccc32)C1 ZINC000253369504 563924793 /nfs/dbraw/zinc/92/47/93/563924793.db2.gz DGKMEQLSBINKFE-WPGHFRTFSA-N 1 0 319.246 4.108 50 30 DIEARO C[C@H](c1ccncc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215141800 563925984 /nfs/dbraw/zinc/92/59/84/563925984.db2.gz JOFYUUVBLQTTNG-OAHLLOKOSA-N 1 0 317.392 4.406 50 30 DIEARO N#CC(CC[C@H]1CCCC[NH2+]1)(c1ccccc1)c1ccccc1 ZINC000096027181 563935163 /nfs/dbraw/zinc/93/51/63/563935163.db2.gz UYVUZSZALSHURT-HXUWFJFHSA-N 1 0 304.437 4.419 50 30 DIEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 ZINC000028926848 563940828 /nfs/dbraw/zinc/94/08/28/563940828.db2.gz CPVXXUZYXVQNIZ-GFCCVEGCSA-N 1 0 304.315 4.428 50 30 DIEARO N#Cc1cccc(C[NH2+]Cc2ccc(Oc3ccccc3)nc2)c1 ZINC000071850999 563959170 /nfs/dbraw/zinc/95/91/70/563959170.db2.gz OLJPLORBGWRSIA-UHFFFAOYSA-N 1 0 315.376 4.035 50 30 DIEARO C=CCCC[NH+]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000225402534 1039321994 /nfs/dbraw/zinc/32/19/94/1039321994.db2.gz BZTCNTBVPSWMFZ-UHFFFAOYSA-N 1 0 322.493 4.066 50 30 DIEARO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]n1cnc2ccccc21 ZINC000252678567 1049210771 /nfs/dbraw/zinc/21/07/71/1049210771.db2.gz FKNAXQMSQCRERK-OPFQMUROSA-N 1 0 316.408 4.182 50 30 DIEARO Brc1ccc(/C=[NH+]/[C@@H]2C[C@@H]2c2ccccc2)cc1 ZINC000003882989 181052295 /nfs/dbraw/zinc/05/22/95/181052295.db2.gz QBVGILJFRIOZBX-JDPRVQSZSA-N 1 0 300.199 4.424 50 30 DIEARO C=CC[C@]1(O)C[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C ZINC000015938881 182025969 /nfs/dbraw/zinc/02/59/69/182025969.db2.gz IDGPQMVIEZTKQS-ZXNZYJFHSA-N 1 0 307.437 4.406 50 30 DIEARO C=CCN1C=CC(=Cc2ccc3ccc(C)cc3[n+]2CC)C=C1 ZINC000020070401 182185137 /nfs/dbraw/zinc/18/51/37/182185137.db2.gz AAZRDVPTCNDFJB-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO C=CCC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1ccccc1C ZINC000036104447 518718076 /nfs/dbraw/zinc/71/80/76/518718076.db2.gz YBPBUDYFHVZGAP-OAQYLSRUSA-N 1 0 309.453 4.324 50 30 DIEARO Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1C ZINC000002894259 563317578 /nfs/dbraw/zinc/31/75/78/563317578.db2.gz XDOKLQJNBQXVDG-UHFFFAOYSA-N 1 0 302.397 4.141 50 30 DIEARO C=CC[C@H]1[NH2+]C2(CCCCC2)Cc2cc(OC)c(OC)cc21 ZINC000000228105 563446708 /nfs/dbraw/zinc/44/67/08/563446708.db2.gz JMLDXSOHLYWBHA-MRXNPFEDSA-N 1 0 301.430 4.170 50 30 biogenic DIEARO Cc1ccc([C@H](CNc2ccc(C#N)c(Cl)c2)[NH+](C)C)cc1 ZINC000078612962 563485860 /nfs/dbraw/zinc/48/58/60/563485860.db2.gz VWPVFOARXCSWTA-SFHVURJKSA-N 1 0 313.832 4.235 50 30 DIEARO C#CC[C@H](CC)[NH2+]C1CCN(c2ccc(C(C)(C)C)cc2)CC1 ZINC000097228401 563514149 /nfs/dbraw/zinc/51/41/49/563514149.db2.gz SSRFKRYLDDYISM-SFHVURJKSA-N 1 0 312.501 4.344 50 30 DIEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000000183227 563840434 /nfs/dbraw/zinc/84/04/34/563840434.db2.gz SCYNBQAZICUPFO-SFHVURJKSA-N 1 0 314.448 4.250 50 30 DIEARO Cc1ccc(C(=NC(Cl)=C(Cl)Cl)SC(N)=[NH2+])cc1 ZINC000252611761 563876559 /nfs/dbraw/zinc/87/65/59/563876559.db2.gz INDUVVDODFYOPI-UHFFFAOYSA-N 1 0 322.648 4.211 50 30 DIEARO CC1CCC([NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CC1 ZINC000008325287 563947903 /nfs/dbraw/zinc/94/79/03/563947903.db2.gz XCYRMUYAUDXSDQ-UHFFFAOYSA-N 1 0 322.456 4.132 50 30 DIEARO c1ccc2c(c1)CCCC(NN=C1CCCc3ccccc3N1)=N2 ZINC000022589632 1038072499 /nfs/dbraw/zinc/07/24/99/1038072499.db2.gz CUWGDQUFXHNUNM-UHFFFAOYSA-N 1 0 318.424 4.404 50 30 DIEARO C[C@@H]([NH2+][C@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024515 1044077560 /nfs/dbraw/zinc/07/75/60/1044077560.db2.gz GWXVKCNXQBCRES-VXGBXAGGSA-N 1 0 301.340 4.303 50 30 DIEARO CC(C)C[N@@H+]1CC[C@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769325 191029879 /nfs/dbraw/zinc/02/98/79/191029879.db2.gz IKOVEJQWOJVFBI-NRFANRHFSA-N 1 0 318.464 4.474 50 30 DIEARO C=CCOc1ccc(C[NH2+]CCC2=CCCCC2)cc1OC ZINC000003005032 180976741 /nfs/dbraw/zinc/97/67/41/180976741.db2.gz QIMHMRNLUCVGDL-UHFFFAOYSA-N 1 0 301.430 4.240 50 30 DIEARO C=CCOc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000004488637 181114653 /nfs/dbraw/zinc/11/46/53/181114653.db2.gz OJPQIVYELROMAB-UHFFFAOYSA-N 1 0 306.409 4.065 50 30 DIEARO Clc1ccc(N=NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000004933815 181175289 /nfs/dbraw/zinc/17/52/89/181175289.db2.gz LAIVFPGCQMHUCL-UHFFFAOYSA-N 1 0 313.832 4.404 50 30 DIEARO C=CCn1cc(C[N@H+](C/C=C/c2ccccc2)C2CC2)c(C)n1 ZINC000055166346 256537204 /nfs/dbraw/zinc/53/72/04/256537204.db2.gz HRDXRLOYGLJNOC-JXMROGBWSA-N 1 0 307.441 4.055 50 30 DIEARO CCCCCCCCCCCCNC(=O)c1cc[n+](C)cc1 ZINC000100857782 256565883 /nfs/dbraw/zinc/56/58/83/256565883.db2.gz ZYQJHFLIZCXOBZ-UHFFFAOYSA-O 1 0 305.486 4.162 50 30 DIEARO Cc1cc(-c2ccc([C@@H](C)[NH+]3CCCC3)cc2)nc(C)c1C#N ZINC000426521462 257247871 /nfs/dbraw/zinc/24/78/71/257247871.db2.gz OYDWCLFAWAAKIP-MRXNPFEDSA-N 1 0 305.425 4.394 50 30 DIEARO CC[NH+](CC)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 ZINC000001791695 257262861 /nfs/dbraw/zinc/26/28/61/257262861.db2.gz ASKXRQZYLWBHBH-NRFANRHFSA-N 1 0 313.485 4.190 50 30 DIEARO C=CC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)[NH+](CC)CC ZINC000328597225 257264828 /nfs/dbraw/zinc/26/48/28/257264828.db2.gz GALJEICHHPZJPO-AWEZNQCLSA-N 1 0 314.351 4.231 50 30 DIEARO N#CCC[C@H]([NH2+]C1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000090665762 332092579 /nfs/dbraw/zinc/09/25/79/332092579.db2.gz BNLGXXZDVSNCKT-NRFANRHFSA-N 1 0 319.452 4.290 50 30 DIEARO Cc1cc(C)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001900189 563297002 /nfs/dbraw/zinc/29/70/02/563297002.db2.gz KFQVNFHNLPYDBU-UHFFFAOYSA-N 1 0 302.397 4.141 50 30 DIEARO COc1ccc([C@@H]([NH2+]Cc2ccc(C#N)s2)C(C)C)cc1 ZINC000176943183 563635892 /nfs/dbraw/zinc/63/58/92/563635892.db2.gz RINPIHIGXATMGY-KRWDZBQOSA-N 1 0 300.427 4.115 50 30 DIEARO CC(C)(C)n1cc(C#N)c2cc(C[NH2+]Cc3cccs3)cnc21 ZINC000048353518 563697672 /nfs/dbraw/zinc/69/76/72/563697672.db2.gz CRIHDNIAGBHJHR-UHFFFAOYSA-N 1 0 324.453 4.014 50 30 DIEARO C=CC[NH2+]CCCCOc1ccc(Br)cc1Cl ZINC000003001265 563744313 /nfs/dbraw/zinc/74/43/13/563744313.db2.gz JXOXIRKKXVUJHR-UHFFFAOYSA-N 1 0 318.642 4.037 50 30 DIEARO COc1ccc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000012816968 563837399 /nfs/dbraw/zinc/83/73/99/563837399.db2.gz NELKHTKUEIXJLV-LJQANCHMSA-N 1 0 310.372 4.043 50 30 DIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000000278060 563840733 /nfs/dbraw/zinc/84/07/33/563840733.db2.gz GZPDUQPUQOPPBP-GOSISDBHSA-N 1 0 314.448 4.250 50 30 DIEARO CC[N@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C ZINC000001836537 563841888 /nfs/dbraw/zinc/84/18/88/563841888.db2.gz MZPMDVCEFFLUOO-UHFFFAOYSA-N 1 0 321.464 4.046 50 30 DIEARO CC[NH+](CC)CCC#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000002226277 563842486 /nfs/dbraw/zinc/84/24/86/563842486.db2.gz DDVUZUDVWMZRBI-OAQYLSRUSA-N 1 0 313.485 4.190 50 30 DIEARO CC(C)[NH+](CC#CC(O)(c1ccccc1)c1ccccc1)C(C)C ZINC000002270509 563842637 /nfs/dbraw/zinc/84/26/37/563842637.db2.gz SBHJPMYOYWORPO-UHFFFAOYSA-N 1 0 321.464 4.045 50 30 DIEARO C[C@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)c1cccnc1 ZINC000090997645 563877172 /nfs/dbraw/zinc/87/71/72/563877172.db2.gz AIPJOTFHQULBKV-INIZCTEOSA-N 1 0 313.404 4.471 50 30 DIEARO CC[N@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000001833955 563882027 /nfs/dbraw/zinc/88/20/27/563882027.db2.gz DLDCQRZDSQREOW-OAQYLSRUSA-N 1 0 313.485 4.188 50 30 DIEARO O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccs1 ZINC000002519817 563915809 /nfs/dbraw/zinc/91/58/09/563915809.db2.gz CIQRNNXYVTYWJE-UHFFFAOYSA-N 1 0 304.394 4.225 50 30 DIEARO CN(C)C=[NH+]c1c2c(nc3ccccc31)N(c1ccccc1)CC2 ZINC000252618397 563918139 /nfs/dbraw/zinc/91/81/39/563918139.db2.gz LFWFKQGCHMIEEQ-UHFFFAOYSA-N 1 0 316.408 4.150 50 30 DIEARO COC(C#CC(C)(C)[N+](C)(C)C)(c1ccccc1)c1ccccc1 ZINC000002277262 563921126 /nfs/dbraw/zinc/92/11/26/563921126.db2.gz LCXJJCLWRVEZKY-UHFFFAOYSA-N 1 0 322.472 4.065 50 30 DIEARO C[C@@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C ZINC000000000188 563926442 /nfs/dbraw/zinc/92/64/42/563926442.db2.gz SLFGIOIONGJGRT-CQSZACIVSA-N 1 0 323.465 4.359 50 30 world DIEARO C[NH+](C)Cc1c(C#N)c(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000000406363 563926897 /nfs/dbraw/zinc/92/68/97/563926897.db2.gz GHIUCTMWEUDESL-UHFFFAOYSA-N 1 0 301.393 4.282 50 30 DIEARO Cc1cc(C[NH+]2CCCCC2)cc(C)c1Oc1ncccc1C#N ZINC000067473462 563928195 /nfs/dbraw/zinc/92/81/95/563928195.db2.gz QWRKCLRLYSEVIC-UHFFFAOYSA-N 1 0 321.424 4.348 50 30 DIEARO C[C@@H]([NH2+]CCc1cccc2cccnc21)c1ccc(C#N)s1 ZINC000095979797 563934003 /nfs/dbraw/zinc/93/40/03/563934003.db2.gz WQYDHGBRDNAROY-CYBMUJFWSA-N 1 0 307.422 4.061 50 30 DIEARO C=CCOc1ccccc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000002907876 1038765122 /nfs/dbraw/zinc/76/51/22/1038765122.db2.gz CCLKIQJKLZBBTM-IBGZPJMESA-N 1 0 308.425 4.374 50 30 DIEARO CCn1cc(C[N@@H+]2CC[C@@H](c3cccc(Cl)c3)C2)cc1C#N ZINC000826773261 1050384457 /nfs/dbraw/zinc/38/44/57/1050384457.db2.gz CHFRKMVMWWBLPO-MRXNPFEDSA-N 1 0 313.832 4.023 50 30 DIEARO C[C@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OC(C)(C)C ZINC000055214652 1056828317 /nfs/dbraw/zinc/82/83/17/1056828317.db2.gz UVYNJXMISCVARO-IEBWSBKVSA-N 1 0 314.473 4.206 50 30 DIEARO CSc1ccc(C[N+](=O)c2ccc(Br)cc2)cc1 ZINC000000078933 563523229 /nfs/dbraw/zinc/52/32/29/563523229.db2.gz MIVPSJVUGURIQL-YBEGLDIGSA-N 1 0 322.227 4.432 50 30 DIEARO O=C(C[n+]1csc2ccccc21)c1cccc2ccccc21 ZINC000005904712 181295061 /nfs/dbraw/zinc/29/50/61/181295061.db2.gz QCWAATOJQVWMKT-UHFFFAOYSA-N 1 0 304.394 4.225 50 30 DIEARO Cc1ccc2c(ccc[n+]2CC(=O)c2cccc3ccccc32)c1 ZINC000006279282 181325726 /nfs/dbraw/zinc/32/57/26/181325726.db2.gz ACLQOKQVKSYWPA-UHFFFAOYSA-N 1 0 312.392 4.472 50 30 DIEARO Cc1cc[n+](CC(=O)c2ccc3c(c2)-c2ccccc2C3)c(C)c1 ZINC000008038421 181521579 /nfs/dbraw/zinc/52/15/79/181521579.db2.gz WOFRBSIABGZTRW-UHFFFAOYSA-N 1 0 314.408 4.045 50 30 DIEARO CCOc1ccc([C@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)cc1 ZINC000012818227 181801715 /nfs/dbraw/zinc/80/17/15/181801715.db2.gz ZFGUQPZXNIYORP-HXUWFJFHSA-N 1 0 306.409 4.294 50 30 DIEARO C=CC[NH+](CC=C)CCOc1ccc(OCc2ccccc2)cc1 ZINC000020272595 182202511 /nfs/dbraw/zinc/20/25/11/182202511.db2.gz UTLRSRFVFGIBCE-UHFFFAOYSA-N 1 0 323.436 4.318 50 30 DIEARO N#Cc1ccc(C[N@H+]2CCC[C@@H]2Cc2ccccc2Cl)cc1 ZINC000060038523 184143622 /nfs/dbraw/zinc/14/36/22/184143622.db2.gz FDZDFONAUACJIU-GOSISDBHSA-N 1 0 310.828 4.419 50 30 DIEARO CC[N+](=C\c1ccc(Cl)cc1)/N=C/c1ccc(Cl)cc1 ZINC000102314802 256571907 /nfs/dbraw/zinc/57/19/07/256571907.db2.gz GZJKOSYSPFNYCB-AYKLPDECSA-N 1 0 306.216 4.479 50 30 DIEARO C=CCc1ccc(OCCCC[NH2+]C2CCCC2)c(OC)c1 ZINC000002845016 519136137 /nfs/dbraw/zinc/13/61/37/519136137.db2.gz GLBJPQGUOHOYDP-UHFFFAOYSA-N 1 0 303.446 4.115 50 30 DIEARO C[C@@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc(F)cc1 ZINC000025261513 525526550 /nfs/dbraw/zinc/52/65/50/525526550.db2.gz ZFLPMDMOQYAXDI-OAHLLOKOSA-N 1 0 311.404 4.026 50 30 DIEARO N#Cc1c2c(sc1/[NH+]=C/N1CCCCCC1)CCCCC2 ZINC000000450662 563256216 /nfs/dbraw/zinc/25/62/16/563256216.db2.gz AHSLLYHWIIGSFA-CPNJWEJPSA-N 1 0 301.459 4.424 50 30 DIEARO Cc1cc(C)c[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000002559804 563309202 /nfs/dbraw/zinc/30/92/02/563309202.db2.gz INJLKULGOFOZTG-UHFFFAOYSA-N 1 0 314.408 4.045 50 30 DIEARO Cc1c(C[NH2+][C@H](c2ccccc2)C2CCCC2)cc(C#N)n1C ZINC000127011628 563352922 /nfs/dbraw/zinc/35/29/22/563352922.db2.gz PKVYZUWLZMGCJO-HXUWFJFHSA-N 1 0 307.441 4.226 50 30 DIEARO C[C@@]1([N+](=O)Cc2ccc(Cl)cc2Cl)CCCC/C1=N\O ZINC000013785793 563389453 /nfs/dbraw/zinc/38/94/53/563389453.db2.gz LYPKRGJRZPELCO-XQYQPHRJSA-N 1 0 315.200 4.086 50 30 DIEARO CCc1ccc(C)[n+](Cc2ccc(-c3ccccc3C#N)cc2)c1 ZINC000074181592 563832207 /nfs/dbraw/zinc/83/22/07/563832207.db2.gz QMDUBVWZKSRYSZ-UHFFFAOYSA-N 1 0 313.424 4.432 50 30 DIEARO C=CCOc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1OCC ZINC000002181809 563841771 /nfs/dbraw/zinc/84/17/71/563841771.db2.gz UDISRLLTORLIKF-UHFFFAOYSA-N 1 0 315.388 4.079 50 30 DIEARO CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])CO ZINC000008216386 563877568 /nfs/dbraw/zinc/87/75/68/563877568.db2.gz OTKJDMGTUTTYMP-QZTJIDSGSA-N 1 0 301.515 4.148 50 30 aggregator,in-vitro DIEARO C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CC[NH2+]C ZINC000013379454 563877837 /nfs/dbraw/zinc/87/78/37/563877837.db2.gz GQHSCJUTJKLZPX-UHFFFAOYSA-N 1 0 321.262 4.156 50 30 in-vitro DIEARO CC(C)[NH+](CC#CC[C@@](O)(c1ccccc1)C(C)(C)C)C(C)C ZINC000002269644 563920977 /nfs/dbraw/zinc/92/09/77/563920977.db2.gz NPWLFLRPWYTRKE-OAQYLSRUSA-N 1 0 315.501 4.433 50 30 DIEARO Cc1cc(C[NH+]2CCCCC2)cc(C)c1Oc1ccc(C#N)cn1 ZINC000067847050 563928138 /nfs/dbraw/zinc/92/81/38/563928138.db2.gz MUSHQDLALOJRAR-UHFFFAOYSA-N 1 0 321.424 4.348 50 30 DIEARO N#CCCCOc1cccc(C[N@@H+]2CCC[C@@H]2c2ccc[nH]2)c1 ZINC000095430506 563931538 /nfs/dbraw/zinc/93/15/38/563931538.db2.gz GKLNEHZBVVYYIZ-LJQANCHMSA-N 1 0 309.413 4.034 50 30 DIEARO COc1cccc2cc([C@@H](C)[NH2+]Cc3cccc(C#N)c3)oc21 ZINC000028925952 563940943 /nfs/dbraw/zinc/94/09/43/563940943.db2.gz QQASWBZQSFIPGB-CYBMUJFWSA-N 1 0 306.365 4.164 50 30 DIEARO C[N@H+](CCCOc1ccccc1Cl)Cc1ccccc1C#N ZINC001529151756 1058626715 /nfs/dbraw/zinc/62/67/15/1058626715.db2.gz LZXSZJNSNSVEHQ-UHFFFAOYSA-N 1 0 314.816 4.113 50 30 DIEARO CC(C)(C)c1cc[n+](CC(=O)c2cccc3ccccc32)cc1 ZINC000004542508 181122573 /nfs/dbraw/zinc/12/25/73/181122573.db2.gz GKYWKTFURUMNRU-UHFFFAOYSA-N 1 0 304.413 4.308 50 30 DIEARO Clc1ccccc1N=NC1CC[NH+](Cc2ccccc2)CC1 ZINC000005446111 181244455 /nfs/dbraw/zinc/24/44/55/181244455.db2.gz FIZNOYKZXKUTIR-UHFFFAOYSA-N 1 0 313.832 4.404 50 30 DIEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc3ccccc3c2)c1 ZINC000005710513 181275769 /nfs/dbraw/zinc/27/57/69/181275769.db2.gz QBZQDNDMAXXGBZ-UHFFFAOYSA-N 1 0 312.392 4.472 50 30 DIEARO O=C(C[n+]1csc2ccccc21)c1ccc2ccccc2c1 ZINC000005905723 181295192 /nfs/dbraw/zinc/29/51/92/181295192.db2.gz LEAGSBGPXOHNRZ-UHFFFAOYSA-N 1 0 304.394 4.225 50 30 DIEARO C=CC[NH2+]C1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1 ZINC000020999328 182259085 /nfs/dbraw/zinc/25/90/85/182259085.db2.gz BWBZHXJXAKHFMI-UHFFFAOYSA-N 1 0 310.416 4.237 50 30 DIEARO N#CCCC[NH+]1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000058407519 184114184 /nfs/dbraw/zinc/11/41/84/184114184.db2.gz UAXWTMMWPMSYBJ-UHFFFAOYSA-N 1 0 319.861 4.433 50 30 DIEARO CC(C)([NH2+]CCCC1(C#N)CCOCC1)c1cccc(Cl)c1 ZINC000281925585 257237665 /nfs/dbraw/zinc/23/76/65/257237665.db2.gz HNVRJKHILIYUHF-UHFFFAOYSA-N 1 0 320.864 4.265 50 30 DIEARO Cc1cc(C#N)c(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)nc1C ZINC000426379733 257252141 /nfs/dbraw/zinc/25/21/41/257252141.db2.gz MNGOSNMPDKDISI-MRXNPFEDSA-N 1 0 305.425 4.394 50 30 DIEARO C=CC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1F ZINC000006855866 518952039 /nfs/dbraw/zinc/95/20/39/518952039.db2.gz GCNOTPQCTMORGF-UHFFFAOYSA-N 1 0 305.780 4.334 50 30 DIEARO C=CCc1ccc(OCCC[NH+]2CCCCCC2)c(OC)c1 ZINC000002839718 519136665 /nfs/dbraw/zinc/13/66/65/519136665.db2.gz QQOAEVDDADMAPN-UHFFFAOYSA-N 1 0 303.446 4.069 50 30 DIEARO C[N@H+](Cc1cn2ccccc2c1C#N)[C@@H]1CCCc2ccccc21 ZINC000032888248 563407730 /nfs/dbraw/zinc/40/77/30/563407730.db2.gz PPBJZZIYDQVANR-HXUWFJFHSA-N 1 0 315.420 4.320 50 30 DIEARO C(#CC[NH+]1CCCC1)CN1c2ccccc2Sc2ccccc21 ZINC000095918223 563822457 /nfs/dbraw/zinc/82/24/57/563822457.db2.gz KCLKVPRFVGWRLH-UHFFFAOYSA-N 1 0 320.461 4.389 50 30 DIEARO C=CCOc1ccc(C[NH2+]Cc2cccs2)cc1OCC ZINC000002178127 563841980 /nfs/dbraw/zinc/84/19/80/563841980.db2.gz QMHPHHSMUQJQLO-UHFFFAOYSA-N 1 0 303.427 4.001 50 30 DIEARO C[C@@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)c1cccnc1 ZINC000090997646 563877056 /nfs/dbraw/zinc/87/70/56/563877056.db2.gz AIPJOTFHQULBKV-MRXNPFEDSA-N 1 0 313.404 4.471 50 30 DIEARO C(#CC[NH+]1CCCCC1)COC(c1ccccc1)c1ccccc1 ZINC000001777672 563878129 /nfs/dbraw/zinc/87/81/29/563878129.db2.gz JGWFIDUSTLFPNG-UHFFFAOYSA-N 1 0 319.448 4.282 50 30 DIEARO Cc1ccc([C@@H](CCCC#N)[NH2+]Cc2cccc3c2OCO3)cc1 ZINC000170615980 563908382 /nfs/dbraw/zinc/90/83/82/563908382.db2.gz ACXVMEMPEBYKPY-GOSISDBHSA-N 1 0 322.408 4.249 50 30 DIEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(Br)c1 ZINC000028925725 563940935 /nfs/dbraw/zinc/94/09/35/563940935.db2.gz MBXGGAHSFBHWBV-LBPRGKRZSA-N 1 0 315.214 4.172 50 30 DIEARO [NH2+]=C(NCc1ccco1)SCc1ccccc1C(F)(F)F ZINC000071797893 563958696 /nfs/dbraw/zinc/95/86/96/563958696.db2.gz XXVICRAXYRHROX-UHFFFAOYSA-N 1 0 314.332 4.047 50 30 DIEARO Cc1cc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 ZINC000003129729 568416803 /nfs/dbraw/zinc/41/68/03/568416803.db2.gz LJBVXCNPZPYDFQ-UHFFFAOYSA-N 1 0 316.424 4.449 50 30 DIEARO C=C(C)C[N@@H+](CC)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000212476 1047308901 /nfs/dbraw/zinc/30/89/01/1047308901.db2.gz SWUKOSYARSCTRS-UHFFFAOYSA-N 1 0 300.358 4.253 50 30 DIEARO CC(C)(C)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 ZINC000004542509 181122397 /nfs/dbraw/zinc/12/23/97/181122397.db2.gz SMAXIUYHOYTCGC-UHFFFAOYSA-N 1 0 304.413 4.308 50 30 DIEARO CC(C)(C)c1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000005632527 181266270 /nfs/dbraw/zinc/26/62/70/181266270.db2.gz HGMYNZJRFIBINH-UHFFFAOYSA-N 1 0 304.413 4.308 50 30 DIEARO N#Cc1ccc(C[N@H+]2CCC[C@H]2Cc2ccccc2Cl)cc1 ZINC000060038521 184143185 /nfs/dbraw/zinc/14/31/85/184143185.db2.gz FDZDFONAUACJIU-SFHVURJKSA-N 1 0 310.828 4.419 50 30 DIEARO C[C@@H](c1cccs1)[N@H+](C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000065419469 184341253 /nfs/dbraw/zinc/34/12/53/184341253.db2.gz LBKBEUHNUWOIOE-ZDUSSCGKSA-N 1 0 319.495 4.125 50 30 DIEARO CCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1 ZINC000100632710 256564565 /nfs/dbraw/zinc/56/45/65/256564565.db2.gz AYZGCLZTIMFJSJ-UHFFFAOYSA-N 1 0 305.486 4.207 50 30 DIEARO C[NH+]=C1CC(C)(C)CC2=C1CC1=C(CC(C)(C)C/C1=N\O)N2 ZINC000225438705 256595819 /nfs/dbraw/zinc/59/58/19/256595819.db2.gz PRAFEWBKNDHPNZ-CIBLBRIJSA-N 1 0 301.434 4.029 50 30 DIEARO Cc1cc(C)c(C#N)c(-c2ccc([C@@H](C)[NH+]3CCCC3)cc2)n1 ZINC000426486473 257249508 /nfs/dbraw/zinc/24/95/08/257249508.db2.gz UEFGHCHCBIHGBP-MRXNPFEDSA-N 1 0 305.425 4.394 50 30 DIEARO CC[NH+](CC)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001791694 257262501 /nfs/dbraw/zinc/26/25/01/257262501.db2.gz ASKXRQZYLWBHBH-OAQYLSRUSA-N 1 0 313.485 4.190 50 30 DIEARO CC[NH+](CC)CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000004760185 520699478 /nfs/dbraw/zinc/69/94/78/520699478.db2.gz ZILFLOGKIQQYSS-NTCAYCPXSA-N 1 0 323.436 4.303 50 30 DIEARO C[C@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1ccc(F)cc1 ZINC000025261517 525444402 /nfs/dbraw/zinc/44/44/02/525444402.db2.gz ZFLPMDMOQYAXDI-HNNXBMFYSA-N 1 0 311.404 4.026 50 30 DIEARO CC[NH+]1CCN(c2ccc(/N=C/C=C/c3ccccc3)cc2)CC1 ZINC000003036785 563346466 /nfs/dbraw/zinc/34/64/66/563346466.db2.gz HCOZPIICQLWJRV-HSRIELGNSA-N 1 0 319.452 4.244 50 30 DIEARO C[C@H](N[C@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629077 563677137 /nfs/dbraw/zinc/67/71/37/563677137.db2.gz AIPROVRUFFOFBP-KSSFIOAISA-N 1 0 319.433 4.455 50 30 DIEARO C[C@@H](N[C@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629096 563677179 /nfs/dbraw/zinc/67/71/79/563677179.db2.gz AIPROVRUFFOFBP-KDOFPFPSSA-N 1 0 319.433 4.455 50 30 DIEARO C=CCc1cc(C[N@H+](C)[C@H](C)c2cccnc2)ccc1OCC ZINC000055072876 563816204 /nfs/dbraw/zinc/81/62/04/563816204.db2.gz XFWHUMQNFNXFFE-MRXNPFEDSA-N 1 0 310.441 4.402 50 30 DIEARO C=CC[n+]1c(/C=C2\C=CC=CN2CC)ccc2cc(C)ccc21 ZINC000095220829 563821108 /nfs/dbraw/zinc/82/11/08/563821108.db2.gz IOPQHVPMOZECOQ-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO C=CCN1C=CC(=Cc2ccc3cc(C)ccc3[n+]2CC)C=C1 ZINC000095220826 563821151 /nfs/dbraw/zinc/82/11/51/563821151.db2.gz RICHETNVLCDKHA-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO CCC(C)(CC)[C@](O)(C#CC[NH+]1CCCCC1)c1ccccc1 ZINC000001234572 563841077 /nfs/dbraw/zinc/84/10/77/563841077.db2.gz HAYDGIUXIOEORS-NRFANRHFSA-N 1 0 313.485 4.190 50 30 DIEARO COc1ccc(CC/[NH+]=C/c2ccc(Cl)cc2)cc1OC ZINC000016997834 563848139 /nfs/dbraw/zinc/84/81/39/563848139.db2.gz UABUEEHVUFGZBY-XDHOZWIPSA-N 1 0 303.789 4.019 50 30 DIEARO CC[N@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000001833957 563882049 /nfs/dbraw/zinc/88/20/49/563882049.db2.gz DLDCQRZDSQREOW-NRFANRHFSA-N 1 0 313.485 4.188 50 30 DIEARO N#Cc1ccc2c(C3=CC[N@H+](Cc4ccccc4)CC3)c[nH]c2c1 ZINC000169677492 563894806 /nfs/dbraw/zinc/89/48/06/563894806.db2.gz QCZXXTDYPNSWGI-UHFFFAOYSA-N 1 0 313.404 4.329 50 30 DIEARO CCCSc1ccccc1N1CC[NH+](CCCCC#N)CC1 ZINC000096026694 563935170 /nfs/dbraw/zinc/93/51/70/563935170.db2.gz HRLNLISAUOYATA-UHFFFAOYSA-N 1 0 317.502 4.005 50 30 DIEARO C[N@H+](Cc1ccc(-c2ccccc2C#N)o1)C1CCSCC1 ZINC000215813712 563940350 /nfs/dbraw/zinc/94/03/50/563940350.db2.gz VXBNIEHNMHXRLC-UHFFFAOYSA-N 1 0 312.438 4.146 50 30 DIEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 ZINC000028926849 563940906 /nfs/dbraw/zinc/94/09/06/563940906.db2.gz CPVXXUZYXVQNIZ-LBPRGKRZSA-N 1 0 304.315 4.428 50 30 DIEARO COc1cc([C@H](C)[NH2+]Cc2cccc(C#N)c2)ccc1OC(C)C ZINC000030632435 563943557 /nfs/dbraw/zinc/94/35/57/563943557.db2.gz YCRVZGLSLGLGQP-HNNXBMFYSA-N 1 0 324.424 4.205 50 30 DIEARO C[C@@H]([NH2+][C@@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024513 1044077023 /nfs/dbraw/zinc/07/70/23/1044077023.db2.gz GWXVKCNXQBCRES-NWDGAFQWSA-N 1 0 301.340 4.303 50 30 DIEARO C=C(C)C[N@@H+](CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000182604 1047299329 /nfs/dbraw/zinc/29/93/29/1047299329.db2.gz ZMJOBQUDRCAONG-UHFFFAOYSA-N 1 0 300.358 4.253 50 30 DIEARO CC(C)(C)NC(=[NH2+])SCc1csc(Cc2ccccc2)n1 ZINC000084139960 1048871746 /nfs/dbraw/zinc/87/17/46/1048871746.db2.gz UHJSCRUCHPGFNV-UHFFFAOYSA-N 1 0 319.499 4.080 50 30 DIEARO CCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl ZINC000001757896 180895057 /nfs/dbraw/zinc/89/50/57/180895057.db2.gz IKQKLSRRZZZKLN-PTNGSMBKSA-N 1 0 304.882 4.109 50 30 DIEARO C=CC[NH2+]CCCCOc1ccc(Cl)cc1Br ZINC000003003125 180976771 /nfs/dbraw/zinc/97/67/71/180976771.db2.gz KLRZRZHQJXLUTA-UHFFFAOYSA-N 1 0 318.642 4.037 50 30 DIEARO Cc1cc(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)nc(C)c1C#N ZINC000426361917 257253007 /nfs/dbraw/zinc/25/30/07/257253007.db2.gz IYPUORJHFVZZDI-MRXNPFEDSA-N 1 0 305.425 4.394 50 30 DIEARO Cc1cc(C)c(C#N)c(-c2cccc([C@H](C)[NH+]3CCCC3)c2)n1 ZINC000534670043 334320082 /nfs/dbraw/zinc/32/00/82/334320082.db2.gz ZJBUTDVLBDFOEA-INIZCTEOSA-N 1 0 305.425 4.394 50 30 DIEARO C=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)o1 ZINC000004832343 519118643 /nfs/dbraw/zinc/11/86/43/519118643.db2.gz CDTDMQXDJXKYOX-ZDUSSCGKSA-N 1 0 306.203 4.449 50 30 DIEARO C=CCc1cc(Cl)ccc1OCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000004912928 519132400 /nfs/dbraw/zinc/13/24/00/519132400.db2.gz HABRQECMGVYQFZ-GJZGRUSLSA-N 1 0 307.865 4.425 50 30 DIEARO CC(C)(C)c1cc2c(c(C(=O)C[n+]3ccccc3)c1)CCC2(C)C ZINC000001876498 563297063 /nfs/dbraw/zinc/29/70/63/563297063.db2.gz RWFOLPRXDILPHN-UHFFFAOYSA-N 1 0 322.472 4.378 50 30 DIEARO Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000001955943 563297912 /nfs/dbraw/zinc/29/79/12/563297912.db2.gz VZJMOBOCJKRZFP-KRWDZBQOSA-N 1 0 302.397 4.393 50 30 DIEARO Cc1cc[n+]([C@@H](C)C(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002896215 563317538 /nfs/dbraw/zinc/31/75/38/563317538.db2.gz LFXFFBJIBSLMNJ-KRWDZBQOSA-N 1 0 302.397 4.393 50 30 DIEARO Cn1c(-c2ccc(Cl)cc2)c[nH+]c1NCc1ccc(C#N)cc1 ZINC000000819084 563720592 /nfs/dbraw/zinc/72/05/92/563720592.db2.gz ZIEYTMSQJSWWAF-UHFFFAOYSA-N 1 0 322.799 4.224 50 30 DIEARO CC(C)(C)[N@H+](CC#C[C@](C)(O)c1ccccc1)Cc1ccccc1 ZINC000002989284 563747833 /nfs/dbraw/zinc/74/78/33/563747833.db2.gz LJEVBRWNAWYRBC-QFIPXVFZSA-N 1 0 321.464 4.198 50 30 DIEARO CC[C@H](C)[N@@H+](CC#Cc1ccccc1)CCCn1nc(C)cc1C ZINC000055307557 563816764 /nfs/dbraw/zinc/81/67/64/563816764.db2.gz FCFXGNXTZWKBDY-IBGZPJMESA-N 1 0 323.484 4.042 50 30 DIEARO C[N@H+](Cc1ccco1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012777931 563829846 /nfs/dbraw/zinc/82/98/46/563829846.db2.gz ZMYODMMNLFOYBB-UHFFFAOYSA-N 1 0 302.377 4.450 50 30 DIEARO COc1ccc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000012816964 563837165 /nfs/dbraw/zinc/83/71/65/563837165.db2.gz NELKHTKUEIXJLV-IBGZPJMESA-N 1 0 310.372 4.043 50 30 DIEARO CCC[NH+](CC#CC(O)(c1ccccc1)c1ccccc1)CCC ZINC000001829174 563841896 /nfs/dbraw/zinc/84/18/96/563841896.db2.gz WHISERJJBCPWIR-UHFFFAOYSA-N 1 0 321.464 4.048 50 30 DIEARO N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000001683297 563895468 /nfs/dbraw/zinc/89/54/68/563895468.db2.gz VXPUAJALRVCLNP-UHFFFAOYSA-N 1 0 304.437 4.372 50 30 DIEARO CCOc1ccc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)cc1 ZINC000012992704 563929151 /nfs/dbraw/zinc/92/91/51/563929151.db2.gz BFRXASKWRLJOIO-HXUWFJFHSA-N 1 0 306.409 4.294 50 30 DIEARO CC[NH+](CC)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1 ZINC000003683916 1041255459 /nfs/dbraw/zinc/25/54/59/1041255459.db2.gz JBTLYYUMVZGAEL-UHFFFAOYSA-N 1 0 321.464 4.046 50 30 DIEARO C[C@H]([NH2+][C@@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024514 1044077700 /nfs/dbraw/zinc/07/77/00/1044077700.db2.gz GWXVKCNXQBCRES-RYUDHWBXSA-N 1 0 301.340 4.303 50 30 DIEARO CCCC[NH+]=C(NCc1ccccc1)NCc1ccc(C)cc1 ZINC000952963405 1051124274 /nfs/dbraw/zinc/12/42/74/1051124274.db2.gz IFBQCDNPHGNVIW-UHFFFAOYSA-N 1 0 309.457 4.031 50 30 DIEARO CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]n1cnc2ccccc21 ZINC000606375819 1057613087 /nfs/dbraw/zinc/61/30/87/1057613087.db2.gz FKNAXQMSQCRERK-ZVIZHOBCSA-N 1 0 316.408 4.182 50 30 DIEARO C[C@H]([NH2+]Cc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1 ZINC000095437399 185365429 /nfs/dbraw/zinc/36/54/29/185365429.db2.gz DANVETYDWUZMHA-NSHDSACASA-N 1 0 320.314 4.150 50 30 DIEARO C=CC[NH2+]CCCOc1ccc2ccccc2c1Br ZINC000003002066 180976023 /nfs/dbraw/zinc/97/60/23/180976023.db2.gz SMISWZJYIHLFBM-UHFFFAOYSA-N 1 0 320.230 4.147 50 30 DIEARO CN(C)/C=[NH+]/c1ncccc1OCc1ccc(Cl)c(Cl)c1 ZINC000004300644 181094261 /nfs/dbraw/zinc/09/42/61/181094261.db2.gz SXVNPFVCAUPIKN-VXLYETTFSA-N 1 0 324.211 4.189 50 30 DIEARO CCN(CC)[P+](N(CC)CC)(N(CC)CC)N(CC)CC ZINC000005194477 181215522 /nfs/dbraw/zinc/21/55/22/181215522.db2.gz QWPSQMBXCJRXSE-UHFFFAOYSA-N 1 0 319.498 4.031 50 30 DIEARO CCC([NH2+]N(Cc1ccccc1)c1ccccc1)=C1CCOC1=O ZINC000005231254 181218887 /nfs/dbraw/zinc/21/88/87/181218887.db2.gz HYLWNDNRGRUURF-LDSGZGKSSA-N 1 0 322.408 4.022 50 30 DIEARO CCC([NH2+]N(Cc1ccccc1)c1ccccc1)=C1CCOC1=O ZINC000005231256 181219062 /nfs/dbraw/zinc/21/90/62/181219062.db2.gz HYLWNDNRGRUURF-BWVDKLOVSA-N 1 0 322.408 4.022 50 30 DIEARO C=COC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 ZINC000005495056 181250123 /nfs/dbraw/zinc/25/01/23/181250123.db2.gz WSQCJKSSTLSYFW-OUKQBFOZSA-N 1 0 322.409 4.046 50 30 DIEARO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4o3)C2)cc1 ZINC000024662650 182386567 /nfs/dbraw/zinc/38/65/67/182386567.db2.gz GBQQBZWMDRDPQR-QGZVFWFLSA-N 1 0 317.392 4.079 50 30 DIEARO Cc1c(C#N)c(-c2ccc([C@@H](C)[NH+]3CCCC3)cc2)c(C)n1C ZINC000426555861 257246717 /nfs/dbraw/zinc/24/67/17/257246717.db2.gz HJVPMYZTZLDZFC-CQSZACIVSA-N 1 0 307.441 4.337 50 30 DIEARO C=CCc1cccc(OC)c1OCCCC[NH+]1CCCCC1 ZINC000008749831 257263288 /nfs/dbraw/zinc/26/32/88/257263288.db2.gz RHUGVMLCEDRQOO-UHFFFAOYSA-N 1 0 303.446 4.069 50 30 DIEARO CCCCCCCCCC[N+](C)(C)Cc1cc(=O)c(O)co1 ZINC000003130429 520025841 /nfs/dbraw/zinc/02/58/41/520025841.db2.gz JQLMWGKHJCGSMG-UHFFFAOYSA-O 1 0 310.458 4.063 50 30 DIEARO Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)NCc2cccs2)cc1 ZINC000082049973 524401239 /nfs/dbraw/zinc/40/12/39/524401239.db2.gz FDODPNZHWAJIJR-CQSZACIVSA-N 1 0 302.443 4.034 50 30 DIEARO COc1ccc([C@H]([NH2+]Cc2ccc(C#N)s2)C(C)C)cc1 ZINC000176943195 525371204 /nfs/dbraw/zinc/37/12/04/525371204.db2.gz RINPIHIGXATMGY-QGZVFWFLSA-N 1 0 300.427 4.115 50 30 DIEARO Cc1ccc(C(C)C)c(OCC#CC[NH2+]Cc2ccccc2)c1 ZINC000020390343 526247057 /nfs/dbraw/zinc/24/70/57/526247057.db2.gz CPEJUXWGCKNDOK-UHFFFAOYSA-N 1 0 307.437 4.290 50 30 DIEARO Cc1[nH+]c(/C=C/C(=O)c2cc3ccccc3o2)c2ccccn12 ZINC000032922424 526628240 /nfs/dbraw/zinc/62/82/40/526628240.db2.gz MKLMPVQMFMDUTR-MDZDMXLPSA-N 1 0 302.333 4.285 50 30 DIEARO O=C(C[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000016480974 527195649 /nfs/dbraw/zinc/19/56/49/527195649.db2.gz NTMPMHUWFLODBJ-UHFFFAOYSA-N 1 0 322.815 4.101 50 30 DIEARO CC(C)N(C(C)C)[PH+](OCCC#N)N(C(C)C)C(C)C ZINC000002539453 563308366 /nfs/dbraw/zinc/30/83/66/563308366.db2.gz RKVHNYJPIXOHRW-UHFFFAOYSA-N 1 0 301.415 4.381 50 30 in-vitro DIEARO c1csc(CCNC(NC2CCCCC2)=[NH+]C2CCCC2)c1 ZINC000072271942 563514474 /nfs/dbraw/zinc/51/44/74/563514474.db2.gz QGMCSHZBFYFNES-UHFFFAOYSA-N 1 0 319.518 4.101 50 30 DIEARO O=[N+](Cc1c[nH]c2ccccc12)c1ccc(Br)cc1 ZINC000000079157 563523487 /nfs/dbraw/zinc/52/34/87/563523487.db2.gz LFEZVTAMKINGAT-ZDLGFXPLSA-N 1 0 315.170 4.191 50 30 DIEARO CC(C)(C)[NH2+]Cc1cccn1-c1sc2c(c1C#N)CCCC2 ZINC000000068020 563616770 /nfs/dbraw/zinc/61/67/70/563616770.db2.gz DTKOJTODGBOFDU-UHFFFAOYSA-N 1 0 313.470 4.177 50 30 DIEARO CC(C)(C)[N@H+](CC#C[C@@](C)(O)c1ccccc1)Cc1ccccc1 ZINC000002989286 563749064 /nfs/dbraw/zinc/74/90/64/563749064.db2.gz LJEVBRWNAWYRBC-JOCHJYFZSA-N 1 0 321.464 4.198 50 30 DIEARO CC[N@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C ZINC000001837198 563841730 /nfs/dbraw/zinc/84/17/30/563841730.db2.gz XNQWCXXMOOGJGP-UHFFFAOYSA-N 1 0 319.448 4.027 50 30 DIEARO N#CC(CC[C@@H]1CCCC[NH2+]1)(c1ccccc1)c1ccccc1 ZINC000096027180 563935185 /nfs/dbraw/zinc/93/51/85/563935185.db2.gz UYVUZSZALSHURT-FQEVSTJZSA-N 1 0 304.437 4.419 50 30 DIEARO N#Cc1ccc(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000008752616 563950650 /nfs/dbraw/zinc/95/06/50/563950650.db2.gz KZFWWEYSARSCRH-UHFFFAOYSA-N 1 0 315.420 4.419 50 30 DIEARO C[C@@H]([NH2+][C@@H](C)c1ccc(C(F)F)nc1)c1cccc(C#N)c1 ZINC000595024512 1044077599 /nfs/dbraw/zinc/07/75/99/1044077599.db2.gz GWXVKCNXQBCRES-NEPJUHHUSA-N 1 0 301.340 4.303 50 30 DIEARO C=CCc1cc(C[NH+]2CCC(F)(F)CC2)ccc1OC(C)C ZINC000820505667 1057765779 /nfs/dbraw/zinc/76/57/79/1057765779.db2.gz QZSSDMQDFQJAAL-UHFFFAOYSA-N 1 0 309.400 4.433 50 30 DIEARO CC[NH+](CC)CCC#CC(OC)(c1ccccc1)c1ccccc1 ZINC000001813982 180898081 /nfs/dbraw/zinc/89/80/81/180898081.db2.gz NORVDSRDEOEODL-UHFFFAOYSA-N 1 0 321.464 4.312 50 30 DIEARO O=C(C[n+]1cc2sccc2c2cscc21)c1ccccc1 ZINC000002173030 180914032 /nfs/dbraw/zinc/91/40/32/180914032.db2.gz KJKSYXMHBVGBLM-UHFFFAOYSA-N 1 0 310.423 4.286 50 30 DIEARO CCc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000003466637 181024304 /nfs/dbraw/zinc/02/43/04/181024304.db2.gz UZQLJZWDUSMCAU-UHFFFAOYSA-N 1 0 316.424 4.395 50 30 DIEARO C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1C ZINC000004176883 181081988 /nfs/dbraw/zinc/08/19/88/181081988.db2.gz IDGPQMVIEZTKQS-VRXWPRPYSA-N 1 0 307.437 4.406 50 30 DIEARO CC(C)[NH+]1CCC(N=Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000005444863 181244205 /nfs/dbraw/zinc/24/42/05/181244205.db2.gz BNFQTASBZHCMKO-UHFFFAOYSA-N 1 0 300.233 4.266 50 30 DIEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(Cc3ccccc3)CC2)CC1 ZINC000019634346 182134252 /nfs/dbraw/zinc/13/42/52/182134252.db2.gz OWKZMPVHIVLZEX-OAQYLSRUSA-N 1 0 310.485 4.107 50 30 DIEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(Cc3ccccc3)CC2)CC1 ZINC000019634342 182134415 /nfs/dbraw/zinc/13/44/15/182134415.db2.gz OWKZMPVHIVLZEX-NRFANRHFSA-N 1 0 310.485 4.107 50 30 DIEARO C=CCN1C=CC=C/C1=C\c1ccc2ccc(C)cc2[n+]1CC ZINC000020070422 182185352 /nfs/dbraw/zinc/18/53/52/182185352.db2.gz SJOGSWJYTJMDHF-UHFFFAOYSA-N 1 0 303.429 4.368 50 30 DIEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccc(F)cc1 ZINC000036097929 518719022 /nfs/dbraw/zinc/71/90/22/518719022.db2.gz XALYCAOGWWWFDG-GOSISDBHSA-N 1 0 317.404 4.056 50 30 DIEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)o1)Cc1ccc(F)cc1 ZINC000036097931 518725294 /nfs/dbraw/zinc/72/52/94/518725294.db2.gz XALYCAOGWWWFDG-SFHVURJKSA-N 1 0 317.404 4.056 50 30 DIEARO C=CC[N@@H+](Cc1ccc(OC)cc1)Cc1cccc2cccnc21 ZINC000095360986 518782834 /nfs/dbraw/zinc/78/28/34/518782834.db2.gz YLHOODZWQMOOAB-UHFFFAOYSA-N 1 0 318.420 4.432 50 30 DIEARO C=CCc1cc(OC)ccc1OCCCC[NH+]1CCCCC1 ZINC000003002221 519132853 /nfs/dbraw/zinc/13/28/53/519132853.db2.gz CGQBCWBSLCZJJK-UHFFFAOYSA-N 1 0 303.446 4.069 50 30 DIEARO C=CCn1cc(C[NH2+][C@@H](C)c2ccccc2C(F)(F)F)c(C)n1 ZINC000055393406 519283411 /nfs/dbraw/zinc/28/34/11/519283411.db2.gz QIUGHHDFQBFJFN-ZDUSSCGKSA-N 1 0 323.362 4.247 50 30 DIEARO CCC[NH+]1CCC(N=Nc2ccnc3cc(Cl)ccc23)CC1 ZINC000024035847 519842349 /nfs/dbraw/zinc/84/23/49/519842349.db2.gz PELAOUJQRSFKLR-UHFFFAOYSA-N 1 0 316.836 4.162 50 30 DIEARO CCCCCCCCCCCC[n+]1ccc2nnn(C)c2c1 ZINC000003129824 520015720 /nfs/dbraw/zinc/01/57/20/520015720.db2.gz RTJQMNSICMTYDX-UHFFFAOYSA-N 1 0 303.474 4.177 50 30 DIEARO CCc1cccc(N(C)C(=[NH2+])Nc2cccc3ccccc32)c1 ZINC000012466820 524071239 /nfs/dbraw/zinc/07/12/39/524071239.db2.gz BFNCJMURTMZBTE-UHFFFAOYSA-N 1 0 303.409 4.485 50 30 in-man DIEARO CCCCCCCCC[C@@H](C)N(CC)C(=O)C[NH+]1CCCC1 ZINC000101014518 563555968 /nfs/dbraw/zinc/55/59/68/563555968.db2.gz AQYCRYCATHBSHP-GOSISDBHSA-N 1 0 310.526 4.460 50 30 DIEARO O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000003130930 563625384 /nfs/dbraw/zinc/62/53/84/563625384.db2.gz ZHZNJEBUMGRLJE-UHFFFAOYSA-N 1 0 317.195 4.317 50 30 DIEARO C[C@@H](N[C@@H](c1nccs1)c1ccccc1)c1cccc(C#N)c1 ZINC000181629135 563677051 /nfs/dbraw/zinc/67/70/51/563677051.db2.gz AIPROVRUFFOFBP-RDTXWAMCSA-N 1 0 319.433 4.455 50 30 DIEARO CC[NH+](CC)CC#CCC(OC)(c1ccccc1)c1ccccc1 ZINC000002279390 563842409 /nfs/dbraw/zinc/84/24/09/563842409.db2.gz QFANXQDLKSZITH-UHFFFAOYSA-N 1 0 321.464 4.312 50 30 DIEARO Cc1ccc([C@H](CCCC#N)[NH2+]Cc2cccc3c2OCO3)cc1 ZINC000170615981 563908411 /nfs/dbraw/zinc/90/84/11/563908411.db2.gz ACXVMEMPEBYKPY-SFHVURJKSA-N 1 0 322.408 4.249 50 30 DIEARO CCCN(CCC)C1=NC(=[N+](CCC)CCC)c2ccccc21 ZINC000003124946 563942291 /nfs/dbraw/zinc/94/22/91/563942291.db2.gz IOUWQAFRPYYHRO-UHFFFAOYSA-N 1 0 314.497 4.148 50 30 DIEARO C=CCOc1ccccc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000002907882 1038765008 /nfs/dbraw/zinc/76/50/08/1038765008.db2.gz CCLKIQJKLZBBTM-LJQANCHMSA-N 1 0 308.425 4.374 50 30 DIEARO N#Cc1ccc(-c2ccccc2)nc1SCC[NH+]1CCCCC1 ZINC000000614428 1056447765 /nfs/dbraw/zinc/44/77/65/1056447765.db2.gz RZVXJCXBDFJZAS-UHFFFAOYSA-N 1 0 323.465 4.198 50 30 DIEARO C[C@@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OC(C)(C)C ZINC000055214649 1056829213 /nfs/dbraw/zinc/82/92/13/1056829213.db2.gz UVYNJXMISCVARO-PKOBYXMFSA-N 1 0 314.473 4.206 50 30 DIEARO