smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=[NH2+])NCc1ccc(F)c(C)c1 ZINC000195529963 961866843 /nfs/dbraw/zinc/86/68/43/961866843.db2.gz NVMFEUJYFLRPSS-UHFFFAOYSA-N 1 0 209.268 1.558 50 30 BDEARO CNC(=[NH2+])NCCCCN(C)c1ccccc1 ZINC000058304738 187323069 /nfs/dbraw/zinc/32/30/69/187323069.db2.gz KOWFRPCKKCMQMW-UHFFFAOYSA-N 1 0 234.347 1.437 50 30 BDEARO CCc1c2ccc(C)n2cc[n+]1CC(C)=O ZINC000001923858 342713723 /nfs/dbraw/zinc/71/37/23/342713723.db2.gz YZBOTJVBIYERKB-UHFFFAOYSA-N 1 0 217.292 1.687 50 30 BDEARO Cn1cc[n+](CC(=O)Nc2ccccc2F)c1 ZINC000006319679 342776154 /nfs/dbraw/zinc/77/61/54/342776154.db2.gz TVPKAVRLIXXVEG-UHFFFAOYSA-O 1 0 234.254 1.090 50 30 BDEARO Cn1cnc2c1CC[N@H+](CCCCC#N)C2 ZINC000072267652 343114550 /nfs/dbraw/zinc/11/45/50/343114550.db2.gz DKDRYMNHDUMMEH-UHFFFAOYSA-N 1 0 218.304 1.472 50 30 BDEARO CC(C)(C#CC[NH+]1CCCC1)OCCC#N ZINC000002931507 343272750 /nfs/dbraw/zinc/27/27/50/343272750.db2.gz AQYNMCWNUZMEHX-UHFFFAOYSA-N 1 0 220.316 1.794 50 30 BDEARO C=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@H]1C ZINC000013763792 343654571 /nfs/dbraw/zinc/65/45/71/343654571.db2.gz HXYOEAIXJQKOJY-XQQFMLRXSA-N 1 0 210.341 1.964 50 30 BDEARO CCCCn1cc(CNC(NC)=[NH+]C)c(C)n1 ZINC000097230606 344102039 /nfs/dbraw/zinc/10/20/39/344102039.db2.gz HNCHTLPKNVVVOT-UHFFFAOYSA-N 1 0 237.351 1.286 50 30 BDEARO C=CCOC(=O)NCCCCCC[NH3+] ZINC000002563953 345600239 /nfs/dbraw/zinc/60/02/39/345600239.db2.gz XSOYFVHMEXDMBW-UHFFFAOYSA-N 1 0 200.282 1.418 50 30 BDEARO C#CC[N@H+](CCc1ccncc1)CC1CC1 ZINC000095435410 187361545 /nfs/dbraw/zinc/36/15/45/187361545.db2.gz KBWVFUYIGOJJLD-UHFFFAOYSA-N 1 0 214.312 1.969 50 30 BDEARO C=CC1CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC1 ZINC000195543477 187362716 /nfs/dbraw/zinc/36/27/16/187362716.db2.gz BPXSOJYGSAUBCN-LLVKDONJSA-N 1 0 224.348 1.784 50 30 BDEARO C[N@H+](CCC(N)=O)Cc1cc(C#N)ccc1F ZINC000030536677 350372990 /nfs/dbraw/zinc/37/29/90/350372990.db2.gz BAHZWFQQZAQFOE-UHFFFAOYSA-N 1 0 235.262 1.005 50 30 BDEARO C=CCOc1ccccc1C=NNC(N)=[NH2+] ZINC000004575994 191119638 /nfs/dbraw/zinc/11/96/38/191119638.db2.gz XDFOMOKHIOBVBK-RIYZIHGNSA-N 1 0 218.260 1.068 50 30 BDEARO C=CCN(CC=C)C(=O)[C@H]1CCC[NH2+]C1 ZINC000019503108 166333344 /nfs/dbraw/zinc/33/33/44/166333344.db2.gz KZSGYNYPRLFBJH-NSHDSACASA-N 1 0 208.305 1.187 50 30 BDEARO C#CCNC(=O)C[N@H+](C)CC1CCCCC1 ZINC000044000000 352109352 /nfs/dbraw/zinc/10/93/52/352109352.db2.gz FVXPIARQXURDAB-UHFFFAOYSA-N 1 0 222.332 1.248 50 30 BDEARO CC(N=NC(N)=[NH2+])=C1CCCC(C)(C)C1 ZINC000004599872 187929113 /nfs/dbraw/zinc/92/91/13/187929113.db2.gz POCLFTVGMGGYFV-RIYZIHGNSA-N 1 0 208.309 1.772 50 30 BDEARO C[NH+]=C(NCCCOCC(C)C)N[C@@H]1C[C@@H]1C ZINC000095397722 187974380 /nfs/dbraw/zinc/97/43/80/187974380.db2.gz NNRITKKUWBAEGS-NWDGAFQWSA-N 1 0 241.379 1.623 50 30 BDEARO C#CC[N@H+](Cc1ccccc1)[C@H](C)CO ZINC000096441570 188017084 /nfs/dbraw/zinc/01/70/84/188017084.db2.gz FXEVGDQFHRNURZ-GFCCVEGCSA-N 1 0 203.285 1.503 50 30 BDEARO CC(C)[N@H+](CC#CCO)Cc1ccccc1 ZINC000055502027 188048415 /nfs/dbraw/zinc/04/84/15/188048415.db2.gz UXTVHJWHPRYUFK-UHFFFAOYSA-N 1 0 217.312 1.893 50 30 BDEARO CS/C(=[NH+]/C1CC1)N1CCOCC1 ZINC000097094337 188050604 /nfs/dbraw/zinc/05/06/04/188050604.db2.gz ZBTZSFRSDLTBCD-MDZDMXLPSA-N 1 0 200.307 1.200 50 30 BDEARO CC(C)COCC[NH+]1CCC(C#N)CC1 ZINC000232654168 353153715 /nfs/dbraw/zinc/15/37/15/353153715.db2.gz XQQSIRQUKNJPIM-UHFFFAOYSA-N 1 0 210.321 1.895 50 30 BDEARO C=CCNC(=O)C[NH+]1C[C@H](C)S[C@@H](C)C1 ZINC000075891330 166368684 /nfs/dbraw/zinc/36/86/84/166368684.db2.gz WLVYODKKUNMCPH-UWVGGRQHSA-N 1 0 228.361 1.114 50 30 BDEARO N#CCCCN1CC[NH+](C2CCCC2)CC1 ZINC000048335083 181035736 /nfs/dbraw/zinc/03/57/36/181035736.db2.gz ADAHTHMALIBEDY-UHFFFAOYSA-N 1 0 221.348 1.850 50 30 BDEARO N#Cc1ccc(N[C@H]2CCC[NH2+]C2)nc1 ZINC000070950568 181126592 /nfs/dbraw/zinc/12/65/92/181126592.db2.gz JMCSKUHNTGBAES-JTQLQIEISA-N 1 0 202.261 1.117 50 30 BDEARO N#Cc1ccc([C@H]([NH2+]C2CCCC2)C(N)=O)cc1 ZINC000037968876 181129716 /nfs/dbraw/zinc/12/97/16/181129716.db2.gz KOWPBURELDWDMJ-ZDUSSCGKSA-N 1 0 243.310 1.617 50 30 BDEARO N#Cc1ccc([C@@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000065535810 181129747 /nfs/dbraw/zinc/12/97/47/181129747.db2.gz JLWMLKHWMMGNHX-LBPRGKRZSA-N 1 0 224.267 1.516 50 30 BDEARO N#Cc1ccccc1CN1CCC[C@@H]1C(N)=O ZINC000020294763 181144924 /nfs/dbraw/zinc/14/49/24/181144924.db2.gz YSNZQEINUOQUDU-GFCCVEGCSA-N 1 0 229.283 1.008 50 30 BDEARO N#Cc1ccccc1O[C@H]1CCC[NH2+]C1 ZINC000012359831 181150301 /nfs/dbraw/zinc/15/03/01/181150301.db2.gz IRNZLBNNIBEIFM-NSHDSACASA-N 1 0 202.257 1.689 50 30 BDEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCSC ZINC000012279300 166398644 /nfs/dbraw/zinc/39/86/44/166398644.db2.gz ZVRTZSIFGNKHMJ-LLVKDONJSA-N 1 0 242.388 1.506 50 30 BDEARO C=C[C@](C)(C#CC[NH+](CC)CC)OC(C)=O ZINC000002490224 355922692 /nfs/dbraw/zinc/92/26/92/355922692.db2.gz QPHFRNWTVQESHU-CYBMUJFWSA-N 1 0 223.316 1.839 50 30 BDEARO C=C[C@@](C)(C#CC[NH+]1CCCCC1)OC(C)=O ZINC000000053237 355890883 /nfs/dbraw/zinc/89/08/83/355890883.db2.gz MOWBFSVWUWWXGP-AWEZNQCLSA-N 1 0 235.327 1.984 50 30 BDEARO C=C(C)C[NH+]1CCC(O)(C(F)F)CC1 ZINC000336106045 134085194 /nfs/dbraw/zinc/08/51/94/134085194.db2.gz MVVHGKGZXSUXRH-UHFFFAOYSA-N 1 0 205.248 1.655 50 30 BDEARO [NH3+]CC(=O)Nc1cccc2cccnc21 ZINC000034827570 181323855 /nfs/dbraw/zinc/32/38/55/181323855.db2.gz RBKYJYFSMHPAFS-UHFFFAOYSA-N 1 0 201.229 1.782 50 30 BDEARO CC(C)[N@H+](CC(N)=O)Cc1ccc(C#N)cc1 ZINC000007443043 361710210 /nfs/dbraw/zinc/71/02/10/361710210.db2.gz SNCVILCQIJCGEI-UHFFFAOYSA-N 1 0 231.299 1.254 50 30 BDEARO CN(C)c1ccc(/C=C/C=[NH+]n2cnnc2)cc1 ZINC000252628468 364372334 /nfs/dbraw/zinc/37/23/34/364372334.db2.gz SQYQYMYBJMOGGZ-IZHGCUBQSA-N 1 0 241.298 1.891 50 30 BDEARO Cc1[nH]c(CN(C)C[C@@H]2CCC[N@@H+]2C)cc1C#N ZINC000584893683 369040727 /nfs/dbraw/zinc/04/07/27/369040727.db2.gz YZBWVCRIZDJYNP-AWEZNQCLSA-N 1 0 246.358 1.721 50 30 BDEARO Cc1cccc(C[NH+]=C(N(C)C)N(C)C)n1 ZINC000225546744 371555497 /nfs/dbraw/zinc/55/54/97/371555497.db2.gz MDWPYRHEXSAPKR-UHFFFAOYSA-N 1 0 220.320 1.369 50 30 BDEARO CC(C)=CCNC(=[NH2+])N1CCC(C)CC1 ZINC000225619630 371562156 /nfs/dbraw/zinc/56/21/56/371562156.db2.gz REBVERWXJXBZBW-UHFFFAOYSA-N 1 0 209.337 1.999 50 30 BDEARO COc1ccccc1CNC(=[NH2+])N[C@@H]1C[C@H]1C ZINC000069973484 374106664 /nfs/dbraw/zinc/10/66/64/374106664.db2.gz SRCPYFIVNMDLAI-MWLCHTKSSA-N 1 0 233.315 1.508 50 30 BDEARO N#CCCN1CCCC[C@H]1Cn1cccn1 ZINC000071876973 374319963 /nfs/dbraw/zinc/31/99/63/374319963.db2.gz RZVYYQIILVRQNB-LBPRGKRZSA-N 1 0 218.304 1.651 50 30 BDEARO CC1(C)CC(=O)C=C(N2CC[NH2+]CC2)C1 ZINC000003066032 383996984 /nfs/dbraw/zinc/99/69/84/383996984.db2.gz CLZCCWWVXDLTON-UHFFFAOYSA-N 1 0 208.305 1.165 50 30 BDEARO C=CCn1cc([C@H]2NCCc3nc[nH]c32)cn1 ZINC000067954605 384084011 /nfs/dbraw/zinc/08/40/11/384084011.db2.gz HEDYPXJPVKMGOI-LLVKDONJSA-N 1 0 229.287 1.027 50 30 BDEARO CN(C)CCNC1=[NH+]CCN1c1ccccc1 ZINC000096028154 384420692 /nfs/dbraw/zinc/42/06/92/384420692.db2.gz YNKWXPDDOWCVFI-UHFFFAOYSA-N 1 0 232.331 1.014 50 30 BDEARO C[C@H](NC[C@H](O)C[NH+](C)C)c1cccc(C#N)c1 ZINC000097034513 384547461 /nfs/dbraw/zinc/54/74/61/384547461.db2.gz IIRPFEJBJOXGEY-FZMZJTMJSA-N 1 0 247.342 1.131 50 30 BDEARO N#C[C@H](c1cccs1)N1CC[NH2+]CC1 ZINC000019933886 384558454 /nfs/dbraw/zinc/55/84/54/384558454.db2.gz FCDRHDKGKBAGPP-SECBINFHSA-N 1 0 207.302 1.218 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCCC[C@@H]2C)n1 ZINC000055490046 384888639 /nfs/dbraw/zinc/88/86/39/384888639.db2.gz YSIBJCIJRKLKCC-NSHDSACASA-N 1 0 247.346 1.914 50 30 BDEARO COc1ccc([NH+]=CN(C)C)cc1OC ZINC000254557641 385694120 /nfs/dbraw/zinc/69/41/20/385694120.db2.gz LTWUGZOKACXCSF-UHFFFAOYSA-N 1 0 208.261 1.925 50 30 BDEARO C[C@H]([NH2+]C[C@@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000004024053 386645270 /nfs/dbraw/zinc/64/52/70/386645270.db2.gz ASWWZSSOKRTFCQ-CWSCBRNRSA-N 1 0 235.283 1.203 50 30 biogenic BDEARO Cn1cc(C[N@H+](C)C[C@H]2CCCO2)cc1C#N ZINC000191217249 387354635 /nfs/dbraw/zinc/35/46/35/387354635.db2.gz BAICEOAQZDVLTN-CYBMUJFWSA-N 1 0 233.315 1.508 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000221785955 387931963 /nfs/dbraw/zinc/93/19/63/387931963.db2.gz BMMYESWWAKQMGY-QJPTWQEYSA-N 1 0 241.331 1.461 50 30 BDEARO CC(C)CCC[N@H+](C)CCCNC(=O)/C=N/O ZINC000002899596 388352298 /nfs/dbraw/zinc/35/22/98/388352298.db2.gz SWUUJKQPUILMTP-GXDHUFHOSA-N 1 0 243.351 1.321 50 30 BDEARO CC[NH+]=C(NCC1CCC1)N1CCCC1 ZINC000225543087 388836010 /nfs/dbraw/zinc/83/60/10/388836010.db2.gz YBZWPJRNDJGYLJ-UHFFFAOYSA-N 1 0 209.337 1.848 50 30 BDEARO C[C@H]1[C@@H]2CCC[N@@H+]2CCN1c1ncccc1C#N ZINC000032581025 132268262 /nfs/dbraw/zinc/26/82/62/132268262.db2.gz JOHWDQNQNNBMSP-AAEUAGOBSA-N 1 0 242.326 1.626 50 30 BDEARO C#CC1(OC[C@@H](O)C[NH2+]C(C)C)CCCCC1 ZINC000012382631 166113250 /nfs/dbraw/zinc/11/32/50/166113250.db2.gz SYOIRJKDWLVLMS-ZDUSSCGKSA-N 1 0 239.359 1.698 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012381126 166113670 /nfs/dbraw/zinc/11/36/70/166113670.db2.gz PXCCNJYTFLPBMS-LBPRGKRZSA-N 1 0 225.332 1.262 50 30 BDEARO C#CC[N@@H+](C)[C@H](CCO)c1ccccc1 ZINC000078947767 166161470 /nfs/dbraw/zinc/16/14/70/166161470.db2.gz ZVOWMMAMMGTCPW-CYBMUJFWSA-N 1 0 203.285 1.675 50 30 BDEARO C=CCC[C@@H](CC)[NH2+][C@H]1CCC(=O)N(C)C1 ZINC000095968258 166295582 /nfs/dbraw/zinc/29/55/82/166295582.db2.gz SBZDRJGAANYBLP-NEPJUHHUSA-N 1 0 224.348 1.942 50 30 BDEARO C=CCN(CC=C)[C@@H](CNC(N)=[NH2+])C(C)C ZINC000069950824 166336658 /nfs/dbraw/zinc/33/66/58/166336658.db2.gz GHKQMWCKOUPNNL-NSHDSACASA-N 1 0 224.352 1.168 50 30 BDEARO C=CC[N@H+]1CCSC[C@@H]1CC(=O)OC ZINC000089400768 166358776 /nfs/dbraw/zinc/35/87/76/166358776.db2.gz FZIVFNUZTNOOFX-VIFPVBQESA-N 1 0 215.318 1.153 50 30 BDEARO C=CCNC(=O)[C@H](C)[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000052635496 166389109 /nfs/dbraw/zinc/38/91/09/166389109.db2.gz SOOIGJOETXGTAK-TUAOUCFPSA-N 1 0 224.348 1.655 50 30 BDEARO COCCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000104152686 410925193 /nfs/dbraw/zinc/92/51/93/410925193.db2.gz DNZUDXJUGRWMCN-SNVBAGLBSA-N 1 0 213.325 1.070 50 30 BDEARO CC1[N+](=O)[C@H](C(=O)c2ccccc2)N(O)C1(C)C ZINC000002844828 168138679 /nfs/dbraw/zinc/13/86/79/168138679.db2.gz ICWCFXRMNPAEHV-LBPRGKRZSA-N 1 0 248.282 1.650 50 30 BDEARO CCOC(=O)c1ccc(CNC(NC)=[NH+]C)cc1 ZINC000097199641 170295046 /nfs/dbraw/zinc/29/50/46/170295046.db2.gz SXBHUUSCPULRAS-UHFFFAOYSA-N 1 0 249.314 1.158 50 30 BDEARO CCOC(=O)c1cncc(C#CC[NH+](C)C)c1 ZINC000020300038 170302269 /nfs/dbraw/zinc/30/22/69/170302269.db2.gz LXTGZZKFUKFABN-UHFFFAOYSA-N 1 0 232.283 1.171 50 30 BDEARO CC[C@@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000000052911 171162014 /nfs/dbraw/zinc/16/20/14/171162014.db2.gz NLETVZCVZIVNST-ZDUSSCGKSA-N 1 0 223.316 1.817 50 30 BDEARO C[C@@H]1C[N@H+](Cc2ccccc2)CCN1CC#N ZINC000076803055 176305962 /nfs/dbraw/zinc/30/59/62/176305962.db2.gz CURZHJBQZBFQGZ-CYBMUJFWSA-N 1 0 229.327 1.716 50 30 BDEARO C=C(C)CNC(=O)NCc1cn2ccccc2n1 ZINC000156743927 326240974 /nfs/dbraw/zinc/24/09/74/326240974.db2.gz CQUZKQMXHZKEDL-UHFFFAOYSA-N 1 0 244.298 1.710 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CC[C@H]2CCN(C)C[C@H]21 ZINC000328586877 518727282 /nfs/dbraw/zinc/72/72/82/518727282.db2.gz XTHKWFARLYXNLP-HZSPNIEDSA-N 1 0 238.375 1.340 50 30 BDEARO CC(C)CNC(=[NH2+])NCc1ccc2c(c1)OCO2 ZINC000061675287 519718974 /nfs/dbraw/zinc/71/89/74/519718974.db2.gz GYLYHXLJBRHGMM-UHFFFAOYSA-N 1 0 249.314 1.476 50 30 BDEARO CC1=C[C@H](C)[C@@H](CN=NC(N)=[NH2+])[C@H](C)C1 ZINC000245380984 520887409 /nfs/dbraw/zinc/88/74/09/520887409.db2.gz ZAIQQVUSAHLLDH-KTDCCSIHSA-N 1 0 208.309 1.694 50 30 BDEARO CO[C@H](C)CNC(=[NH2+])NC1CCCCCC1 ZINC000189390725 523850362 /nfs/dbraw/zinc/85/03/62/523850362.db2.gz HYCDTCUILPRQBK-SNVBAGLBSA-N 1 0 227.352 1.648 50 30 BDEARO C[C@H](C[C@@H]1CCCO1)NC(=O)[C@H]1CC[NH2+]C1 ZINC000328595871 524620914 /nfs/dbraw/zinc/62/09/14/524620914.db2.gz HPEJHJYUHYBPEO-VWYCJHECSA-N 1 0 226.320 1.510 50 30 BDEARO [NH2+]=C(NCCCOc1ccccc1)NC1CC1 ZINC000052091934 526800206 /nfs/dbraw/zinc/80/02/06/526800206.db2.gz YVYHXVJDYQOGQB-UHFFFAOYSA-N 1 0 233.315 1.522 50 30 BDEARO NC(=[NH2+])NN=Cc1c(F)cccc1Cl ZINC000242688364 526817876 /nfs/dbraw/zinc/81/78/76/526817876.db2.gz VOHVPEXIOIAMMF-UHFFFAOYSA-N 1 0 214.631 1.296 50 30 BDEARO C#CCC[C@H](O)C[NH2+][C@@H]1CCC[C@H](C)C1 ZINC000309112772 631887532 /nfs/dbraw/zinc/88/75/32/631887532.db2.gz KGNJDLUITLAMPE-XQQFMLRXSA-N 1 0 209.333 1.929 50 30 BDEARO CC#CCC[NH2+]Cc1c2c(nn1C)CCCC2 ZINC000888095993 635368994 /nfs/dbraw/zinc/36/89/94/635368994.db2.gz OUYVDZQFGHUJND-UHFFFAOYSA-N 1 0 231.343 1.802 50 30 BDEARO CCOCCNC(NCc1ccccc1)=[NH+]C ZINC000078751849 641950449 /nfs/dbraw/zinc/95/04/49/641950449.db2.gz GESHXJUIZDUWTA-UHFFFAOYSA-N 1 0 235.331 1.388 50 30 BDEARO C=CCNC(=[NH2+])N(C)Cc1cccc(OC)c1 ZINC000095397079 644748944 /nfs/dbraw/zinc/74/89/44/644748944.db2.gz IXNSGASGAGVCRD-UHFFFAOYSA-N 1 0 233.315 1.628 50 30 BDEARO N#Cc1cccc(C[NH2+]C[C@@H]2COCO2)c1 ZINC000585117044 972147428 /nfs/dbraw/zinc/14/74/28/972147428.db2.gz PVGCXCXQDIIPHT-GFCCVEGCSA-N 1 0 218.256 1.021 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[NH2+]CC(=O)NCC(C)C ZINC000097037704 187327810 /nfs/dbraw/zinc/32/78/10/187327810.db2.gz XOIOGBVBDKZIFH-NWDGAFQWSA-N 1 0 226.364 1.949 50 30 BDEARO CC(C)[C@@H](CO)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000097094681 398224144 /nfs/dbraw/zinc/22/41/44/398224144.db2.gz CUMCRRFRNJEYMV-CYBMUJFWSA-N 1 0 236.290 1.804 50 30 BDEARO COC(=O)[C@H](C#N)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000000104370 342674680 /nfs/dbraw/zinc/67/46/80/342674680.db2.gz HLLHNGZJNTZLRG-SNVBAGLBSA-N 1 0 238.331 1.856 50 30 BDEARO CC[C@@H](CC#N)NC(=O)c1ccn2c[nH+]cc2c1 ZINC000097377477 342792521 /nfs/dbraw/zinc/79/25/21/342792521.db2.gz JMJBZSMGOPBWNM-NSHDSACASA-N 1 0 242.282 1.756 50 30 BDEARO Cc1cc(C)nc(NC2=N[C@@H]3CCCC[C@@H]3N2)n1 ZINC000013153390 342864499 /nfs/dbraw/zinc/86/44/99/342864499.db2.gz KIPAFZNQLYQZBG-PHIMTYICSA-N 1 0 245.330 1.585 50 30 BDEARO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCCC1 ZINC000032830810 342880684 /nfs/dbraw/zinc/88/06/84/342880684.db2.gz LCOPQJZBGOFYEQ-LBPRGKRZSA-N 1 0 223.320 1.137 50 30 BDEARO C[NH+]=C(NCCOc1ccccc1)NC(C)C ZINC000072283263 343138963 /nfs/dbraw/zinc/13/89/63/343138963.db2.gz MXKJTZUNZNKWJA-UHFFFAOYSA-N 1 0 235.331 1.639 50 30 BDEARO N#Cc1cccc(C[NH+]2CCC(CO)CC2)c1 ZINC000036720949 187259279 /nfs/dbraw/zinc/25/92/79/187259279.db2.gz AZMXPZLXDMTTHD-UHFFFAOYSA-N 1 0 230.311 1.763 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000047979810 187355979 /nfs/dbraw/zinc/35/59/79/187355979.db2.gz LTQHSXXBOGJJBW-CYBMUJFWSA-N 1 0 236.359 1.801 50 30 BDEARO CC(C)N/C(N)=[NH+]/Cc1cn2ccsc2n1 ZINC000095948297 187289204 /nfs/dbraw/zinc/28/92/04/187289204.db2.gz LRIHZZDHLCRMFM-UHFFFAOYSA-N 1 0 237.332 1.209 50 30 BDEARO CNC(=[NH2+])N1CCS[C@H](C(C)C)C1 ZINC000170590902 187304824 /nfs/dbraw/zinc/30/48/24/187304824.db2.gz YGMYJFSGBSCBQZ-QMMMGPOBSA-N 1 0 201.339 1.004 50 30 BDEARO CNC(NCC1(c2ccccc2F)CC1)=[NH+]C ZINC000077887751 345874681 /nfs/dbraw/zinc/87/46/81/345874681.db2.gz HFTUGZYHRYTBBL-UHFFFAOYSA-N 1 0 235.306 1.652 50 30 BDEARO C=C(C)[C@H]1CC[C@@](C)([NH2+]CCO)/C(=N/O)C1 ZINC000004475269 187360584 /nfs/dbraw/zinc/36/05/84/187360584.db2.gz BVVVQIVXMMNBRM-DRCWCDPKSA-N 1 0 226.320 1.533 50 30 BDEARO C[NH+]=C(NCCCCC#N)N[C@@H]1C[C@@H]1C ZINC000083899666 345920807 /nfs/dbraw/zinc/92/08/07/345920807.db2.gz BZBQTJNYQXFNOY-VHSXEESVSA-N 1 0 208.309 1.254 50 30 BDEARO C=CC[N@@H+]1CCCC[C@@H]1Cn1cccn1 ZINC000071875248 166352083 /nfs/dbraw/zinc/35/20/83/166352083.db2.gz BHLHAPHEEHKUBB-GFCCVEGCSA-N 1 0 205.305 1.924 50 30 BDEARO C[NH+]=C(NC1CCC1)N1CCC[C@@H](C)C1 ZINC000225464332 188010155 /nfs/dbraw/zinc/01/01/55/188010155.db2.gz LWCMJPOJJGHTMZ-SNVBAGLBSA-N 1 0 209.337 1.846 50 30 BDEARO C#CC[N@@H+](CC)C[C@@H](O)c1ccc(C)cc1 ZINC000096435747 188016855 /nfs/dbraw/zinc/01/68/55/188016855.db2.gz LVNWVYPBHDBORS-CQSZACIVSA-N 1 0 217.312 1.984 50 30 BDEARO C#CC[N@H+]1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000076008450 188048237 /nfs/dbraw/zinc/04/82/37/188048237.db2.gz LQNRSBPPKXKPSC-NSHDSACASA-N 1 0 238.331 1.609 50 30 BDEARO C#CCN(CC#CC)CCc1ccccn1 ZINC000076089663 188049146 /nfs/dbraw/zinc/04/91/46/188049146.db2.gz GFADQFYCJWJADQ-UHFFFAOYSA-N 1 0 212.296 1.583 50 30 BDEARO C=C(C)CC[C@H](C)[NH2+]CCN(C)S(C)(=O)=O ZINC000065373740 188050733 /nfs/dbraw/zinc/05/07/33/188050733.db2.gz LICPUUFSAJUNIX-NSHDSACASA-N 1 0 248.392 1.212 50 30 BDEARO C=CC[C@@H](C)[C@H](C)[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084413 188051055 /nfs/dbraw/zinc/05/10/55/188051055.db2.gz OYUOCBIJPCJSRR-RHYQMDGZSA-N 1 0 241.331 1.195 50 30 BDEARO C#CCNC(=O)CN1CCc2sccc2[C@@H]1C ZINC000007878998 188051599 /nfs/dbraw/zinc/05/15/99/188051599.db2.gz IJSORYLPRLVUKU-JTQLQIEISA-N 1 0 248.351 1.417 50 30 BDEARO CC[N@@H+]1CCCC[C@@H]1CNC(=O)c1cncnc1 ZINC000330879409 353190681 /nfs/dbraw/zinc/19/06/81/353190681.db2.gz XXFYNFNKLUIMOZ-GFCCVEGCSA-N 1 0 248.330 1.656 50 30 BDEARO N#CCCC[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000069950950 181036087 /nfs/dbraw/zinc/03/60/87/181036087.db2.gz WVBVVQNHERLRDO-GFCCVEGCSA-N 1 0 218.304 1.651 50 30 BDEARO N#C[C@@H]1CCC[C@@H]([NH2+]CCCn2cccn2)C1 ZINC000170081280 181059905 /nfs/dbraw/zinc/05/99/05/181059905.db2.gz LQCWUNMDNCWZAU-CHWSQXEVSA-N 1 0 232.331 1.945 50 30 BDEARO N#C[C@H]1CCC[C@@H]([NH2+]CCCn2cccn2)C1 ZINC000170081276 181069213 /nfs/dbraw/zinc/06/92/13/181069213.db2.gz LQCWUNMDNCWZAU-QWHCGFSZSA-N 1 0 232.331 1.945 50 30 BDEARO N#Cc1ccc(C[NH2+]C2(CO)CCOCC2)cc1 ZINC000069844733 181107068 /nfs/dbraw/zinc/10/70/68/181107068.db2.gz RMZROQOGEWSICI-UHFFFAOYSA-N 1 0 246.310 1.189 50 30 BDEARO N#Cc1ccc([C@@H]([NH2+]C2CCCC2)C(N)=O)cc1 ZINC000037968877 181130218 /nfs/dbraw/zinc/13/02/18/181130218.db2.gz KOWPBURELDWDMJ-CYBMUJFWSA-N 1 0 243.310 1.617 50 30 BDEARO N#Cc1ccc2[nH]c3c(c2c1)C[C@@H]([NH3+])CC3 ZINC000013905329 181131187 /nfs/dbraw/zinc/13/11/87/181131187.db2.gz DDLAOJUFZYVVOR-VIFPVBQESA-N 1 0 211.268 1.856 50 30 BDEARO N#Cc1cccc(C[NH2+][C@@H]2CCCC[C@H]2O)c1 ZINC000037749346 181137782 /nfs/dbraw/zinc/13/77/82/181137782.db2.gz YRJMKLQUOYALNS-ZIAGYGMSSA-N 1 0 230.311 1.951 50 30 BDEARO Cc1ccc(O)c(C(=O)C[n+]2ccccc2)c1 ZINC000001595226 356364259 /nfs/dbraw/zinc/36/42/59/356364259.db2.gz FTAGCCZJKWMZMJ-UHFFFAOYSA-O 1 0 228.271 1.871 50 30 BDEARO C[C@@H](Cn1cccn1)[NH2+]Cc1cccc(C#N)c1 ZINC000035259043 356451858 /nfs/dbraw/zinc/45/18/58/356451858.db2.gz JXXLGBBGPICQPL-LBPRGKRZSA-N 1 0 240.310 1.933 50 30 BDEARO N#Cc1c(CSC(N)=[NH2+])cn2ccccc12 ZINC000083588866 538515242 /nfs/dbraw/zinc/51/52/42/538515242.db2.gz LUZVQUNFFMPVQW-UHFFFAOYSA-N 1 0 230.296 1.938 50 30 BDEARO CC[C@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1[NH+](C)C ZINC000084735518 538534856 /nfs/dbraw/zinc/53/48/56/538534856.db2.gz XVEKAVUYXMUQRD-WDEREUQCSA-N 1 0 237.347 1.335 50 30 BDEARO Cc1ccc(NC(=O)C[n+]2ccccc2)cc1 ZINC000001829086 358954999 /nfs/dbraw/zinc/95/49/99/358954999.db2.gz OTSZXAQEBMPJAL-UHFFFAOYSA-O 1 0 227.287 1.921 50 30 BDEARO CCOc1cccc2c(C)nc(NC(N)=[NH2+])nc12 ZINC000019314134 359929026 /nfs/dbraw/zinc/92/90/26/359929026.db2.gz NNFBJZLFJMBVGQ-UHFFFAOYSA-N 1 0 245.286 1.242 50 30 biogenic,in-vivo BDEARO CC[C@H](C)NC(NCCc1ccccn1)=[NH+]C ZINC000065502950 361581336 /nfs/dbraw/zinc/58/13/36/361581336.db2.gz XBIMSKZKYRJAPR-NSHDSACASA-N 1 0 234.347 1.588 50 30 BDEARO Cc1cnc(C[NH+]=C(N(C)C)N(C)C)s1 ZINC000252549698 363888795 /nfs/dbraw/zinc/88/87/95/363888795.db2.gz RRXQQKRCTAIYNQ-UHFFFAOYSA-N 1 0 226.349 1.431 50 30 BDEARO [NH2+]=C(NC/C=C/c1ccccc1)N1CCOCC1 ZINC000225455365 370706399 /nfs/dbraw/zinc/70/63/99/370706399.db2.gz UAFPOIIHVKNGPU-QPJJXVBHSA-N 1 0 245.326 1.347 50 30 BDEARO COc1cc(C#N)ccc1O[C@@H]1CCC[NH2+]C1 ZINC000012359832 370853549 /nfs/dbraw/zinc/85/35/49/370853549.db2.gz DQDILUBZRNIFAM-LLVKDONJSA-N 1 0 232.283 1.698 50 30 BDEARO CC[C@@H](C#CC[NH+](CC)CC)OC(C)=O ZINC000003669702 367860216 /nfs/dbraw/zinc/86/02/16/367860216.db2.gz PVJSISAHRZNWAJ-LBPRGKRZSA-N 1 0 211.305 1.673 50 30 BDEARO C=CCO[C@H]1CC[N@H+](CCC2OCCO2)C1 ZINC000125849048 371421239 /nfs/dbraw/zinc/42/12/39/371421239.db2.gz FXCRSWJIZDZFLF-NSHDSACASA-N 1 0 227.304 1.026 50 30 BDEARO CCNC(NCC[C@@H]1CCCCO1)=[NH+]CC ZINC000097235769 371550699 /nfs/dbraw/zinc/55/06/99/371550699.db2.gz VYFKQPQJRBXELU-NSHDSACASA-N 1 0 227.352 1.521 50 30 BDEARO CCOCCCNC(=[NH2+])N1CCCCC1 ZINC000225544910 371554755 /nfs/dbraw/zinc/55/47/55/371554755.db2.gz YYSRBPWKQAFQOC-UHFFFAOYSA-N 1 0 213.325 1.214 50 30 BDEARO CCOc1nc(NC(N)=[NH2+])nc2c(C)cccc12 ZINC000008829687 372912138 /nfs/dbraw/zinc/91/21/38/372912138.db2.gz FIIINVTXWYOJPG-UHFFFAOYSA-N 1 0 245.286 1.242 50 30 in-vitro BDEARO O=C(C[n+]1ccccc1)Nc1ccccc1F ZINC000005897624 182032729 /nfs/dbraw/zinc/03/27/29/182032729.db2.gz DLWNPQUTVKRHBY-UHFFFAOYSA-O 1 0 231.250 1.752 50 30 BDEARO C#CCNC(=O)C[N@@H+](CCC)Cc1ccccc1 ZINC000040466161 373283979 /nfs/dbraw/zinc/28/39/79/373283979.db2.gz OXUNCTDEJAFSEY-UHFFFAOYSA-N 1 0 244.338 1.648 50 30 BDEARO COCCCCNC(=[NH2+])NCC1CCC1 ZINC000069901419 373975377 /nfs/dbraw/zinc/97/53/77/373975377.db2.gz KVXJAVYWVFYLAM-UHFFFAOYSA-N 1 0 213.325 1.117 50 30 BDEARO CCCNC(NCCn1cccc1)=[NH+]C ZINC000195546161 169183095 /nfs/dbraw/zinc/18/30/95/169183095.db2.gz OYYGSMVPCMLIKS-UHFFFAOYSA-N 1 0 208.309 1.063 50 30 BDEARO CCCOc1cccc(CCNC(NC)=[NH+]C)c1 ZINC000097229136 169324719 /nfs/dbraw/zinc/32/47/19/169324719.db2.gz DASIWOFGVASHMZ-UHFFFAOYSA-N 1 0 249.358 1.813 50 30 BDEARO C[C@H]([C@H](C)[NH2+]CCCC#N)n1cccn1 ZINC000071882134 383819277 /nfs/dbraw/zinc/81/92/77/383819277.db2.gz RAXAIAMXDSNFSY-WDEREUQCSA-N 1 0 206.293 1.726 50 30 BDEARO C=C(Cl)C[N@@H+](CCCCO)C1CC1 ZINC000071921842 384199198 /nfs/dbraw/zinc/19/91/98/384199198.db2.gz MVVNONCYDMGGOE-UHFFFAOYSA-N 1 0 203.713 1.976 50 30 BDEARO Cc1n(C)cc[n+]1CC(=O)c1ccc(C)cc1 ZINC000015636495 384437224 /nfs/dbraw/zinc/43/72/24/384437224.db2.gz PXILLBFIZLNKTK-UHFFFAOYSA-N 1 0 229.303 1.812 50 30 BDEARO N#Cc1cnc(NCC[NH+]2CCCCC2)cn1 ZINC000071178016 384668836 /nfs/dbraw/zinc/66/88/36/384668836.db2.gz CLDAGUDYSZOMJT-UHFFFAOYSA-N 1 0 231.303 1.246 50 30 BDEARO C[C@@H](C(=O)NC1(C#N)CCC1)[NH+]1CCCCCC1 ZINC000077983893 384707308 /nfs/dbraw/zinc/70/73/08/384707308.db2.gz OPDTWGPPKBIDKH-LBPRGKRZSA-N 1 0 249.358 1.813 50 30 BDEARO CC[C@@H]1C[N@H+](CC)CCN1c1cncc(C#N)n1 ZINC000518156403 384749053 /nfs/dbraw/zinc/74/90/53/384749053.db2.gz GFAKAELQWJAZBZ-GFCCVEGCSA-N 1 0 245.330 1.269 50 30 BDEARO N#Cc1ccc(C[N@H+]2CC[C@H](O)C2)cc1F ZINC000191995278 384917574 /nfs/dbraw/zinc/91/75/74/384917574.db2.gz YDXUDWSUGLDAFV-NSHDSACASA-N 1 0 220.247 1.264 50 30 BDEARO C[NH+](C)[C@H]1CCCN(c2cccc(C#N)n2)CC1 ZINC000072143029 385025900 /nfs/dbraw/zinc/02/59/00/385025900.db2.gz WTXQQZIFSDGRSV-ZDUSSCGKSA-N 1 0 244.342 1.874 50 30 BDEARO Cc1ccc([C@@H](C#N)c2ccc(NN)[nH+]n2)cc1 ZINC000001400039 386210359 /nfs/dbraw/zinc/21/03/59/386210359.db2.gz KHRPLAATYKUYGE-LLVKDONJSA-N 1 0 239.282 1.726 50 30 BDEARO C[NH+](C)CCCNCC#Cc1ccccc1 ZINC000020215526 386789937 /nfs/dbraw/zinc/78/99/37/386789937.db2.gz PLTOWQMFVHUJLQ-UHFFFAOYSA-N 1 0 216.328 1.579 50 30 BDEARO CNC(=[NH2+])NCC1(c2ccc(Cl)cc2)CC1 ZINC000103338742 387389025 /nfs/dbraw/zinc/38/90/25/387389025.db2.gz DALSJBGFBGKTJZ-UHFFFAOYSA-N 1 0 237.734 1.906 50 30 BDEARO Cn1cc(C[N@H+](C)C[C@H]2CCOC2)cc1C#N ZINC000191428393 387397201 /nfs/dbraw/zinc/39/72/01/387397201.db2.gz ZAFASHWZXFPGKD-LLVKDONJSA-N 1 0 233.315 1.365 50 30 BDEARO N#Cc1ccc(CN2CC(n3ccnc3)C2)cc1 ZINC000575550564 387653978 /nfs/dbraw/zinc/65/39/78/387653978.db2.gz WLIRDYXFCMDTGS-UHFFFAOYSA-N 1 0 238.294 1.812 50 30 BDEARO CC[C@H](CNC(NC)=[NH+]C)c1ccccc1 ZINC000170610645 388246386 /nfs/dbraw/zinc/24/63/86/388246386.db2.gz FWPXQLZGENANJO-LLVKDONJSA-N 1 0 219.332 1.975 50 30 BDEARO CCCCNC(=O)Nc1cccc(C#CC[NH3+])n1 ZINC000037552863 388456126 /nfs/dbraw/zinc/45/61/26/388456126.db2.gz RVKCNJVYTZBFGY-UHFFFAOYSA-N 1 0 246.314 1.313 50 30 BDEARO [NH2+]=C(NCCSC(F)(F)F)NC1CC1 ZINC000195522609 388476201 /nfs/dbraw/zinc/47/62/01/388476201.db2.gz YSWJKBYFEHREQY-UHFFFAOYSA-N 1 0 227.255 1.306 50 30 BDEARO C[NH+](C)CC#CCCCCC#CC[NH+](C)C ZINC000002282256 388588258 /nfs/dbraw/zinc/58/82/58/388588258.db2.gz QUGIAPBMBFZIRW-UHFFFAOYSA-N 1 0 220.360 1.677 50 30 BDEARO C=CC[NH2+][C@@H]1CCCC[C@H]1[S@@](=O)CC ZINC000221907789 388594764 /nfs/dbraw/zinc/59/47/64/388594764.db2.gz XXFRUDOBXDWEJT-GYSYKLTISA-N 1 0 215.362 1.842 50 30 BDEARO C#CCNC(=[NH+]C)N1C[C@H](C)C[C@H](C)C1 ZINC000113982288 388679602 /nfs/dbraw/zinc/67/96/02/388679602.db2.gz NWQYZNYQSURQKN-PHIMTYICSA-N 1 0 207.321 1.173 50 30 BDEARO N#CCCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000042222645 132350947 /nfs/dbraw/zinc/35/09/47/132350947.db2.gz AJNUQPNZNAEGCY-UHFFFAOYSA-N 1 0 245.330 1.292 50 30 BDEARO Cc1ccc(N2CC[NH2+]CC2)c(C#N)c1 ZINC000065337396 132389692 /nfs/dbraw/zinc/38/96/92/132389692.db2.gz NLEPTNIELHABDX-UHFFFAOYSA-N 1 0 201.273 1.276 50 30 BDEARO CC[C@H]1CN(CCCC#N)CC[N@@H+]1C[C@@H](C)O ZINC000072279715 397991567 /nfs/dbraw/zinc/99/15/67/397991567.db2.gz PPMRQOXIQLAMKQ-OLZOCXBDSA-N 1 0 239.363 1.067 50 30 BDEARO C#CC[NH2+][C@@H](C)c1ccc2c(c1)NC(=O)CO2 ZINC000020084747 166190207 /nfs/dbraw/zinc/19/02/07/166190207.db2.gz NNFDVABANKDTAD-VIFPVBQESA-N 1 0 230.267 1.301 50 30 BDEARO C=CCC[C@@H](C)[NH2+]C[C@@H]1CCCS1(=O)=O ZINC000126882763 166293742 /nfs/dbraw/zinc/29/37/42/166293742.db2.gz KGZDGMSGBYFKGC-MNOVXSKESA-N 1 0 231.361 1.508 50 30 BDEARO C=CCC[C@@H](C)[NH2+]C[C@H]1CCCS1(=O)=O ZINC000126883120 166293645 /nfs/dbraw/zinc/29/36/45/166293645.db2.gz KGZDGMSGBYFKGC-GHMZBOCLSA-N 1 0 231.361 1.508 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@@H]1CCC(=O)N(C)C1 ZINC000126845196 166299791 /nfs/dbraw/zinc/29/97/91/166299791.db2.gz VPKODQMAZWKQKZ-WDEREUQCSA-N 1 0 210.321 1.552 50 30 BDEARO CC1=CCC[C@H](C)[C@H]1C[NH+]1CC(O)(CC#N)C1 ZINC000191919064 168103149 /nfs/dbraw/zinc/10/31/49/168103149.db2.gz CTOJNROIDREKMJ-STQMWFEESA-N 1 0 234.343 1.939 50 30 BDEARO CCCCNC(=[NH2+])NC1CC(OCC)C1 ZINC000253393028 411492029 /nfs/dbraw/zinc/49/20/29/411492029.db2.gz WDAPWJFQRVOAKH-UHFFFAOYSA-N 1 0 213.325 1.258 50 30 BDEARO CC[N@@H+]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000000497133 170023243 /nfs/dbraw/zinc/02/32/43/170023243.db2.gz PTTIJZCDPXWXEG-UHFFFAOYSA-N 1 0 219.313 1.994 50 30 BDEARO CCOC(=O)C[C@@H]([NH3+])c1ccc(C#N)cc1 ZINC000071788862 170231224 /nfs/dbraw/zinc/23/12/24/170231224.db2.gz QRSXZMVQRKWJMP-LLVKDONJSA-N 1 0 218.256 1.511 50 30 BDEARO CN(C)C(=[NH2+])NC[C@H]1CCCCS1 ZINC000097371840 172349744 /nfs/dbraw/zinc/34/97/44/172349744.db2.gz BHMBELQFMGSEIF-MRVPVSSYSA-N 1 0 201.339 1.148 50 30 BDEARO C[NH2+]CC#CCOc1cccc(C)c1C ZINC000016623583 173324246 /nfs/dbraw/zinc/32/42/46/173324246.db2.gz CMDVYYNBLQRDBR-UHFFFAOYSA-N 1 0 203.285 1.905 50 30 BDEARO COc1ccc(NC(=[NH2+])NC[C@@H]2CCCO2)cc1 ZINC000225544497 175138764 /nfs/dbraw/zinc/13/87/64/175138764.db2.gz QQNUYTMABPRHTQ-LBPRGKRZSA-N 1 0 249.314 1.601 50 30 BDEARO C[C@@H](CNC(=[NH2+])NC1CC1)c1ccccc1 ZINC000072280330 175713483 /nfs/dbraw/zinc/71/34/83/175713483.db2.gz UPFYQVHIPORJKF-JTQLQIEISA-N 1 0 217.316 1.857 50 30 BDEARO CC1CCN(C(=[NH2+])NCCC(F)(F)F)CC1 ZINC000195530955 487793206 /nfs/dbraw/zinc/79/32/06/487793206.db2.gz FDCMNSZQFKULHN-UHFFFAOYSA-N 1 0 237.269 1.985 50 30 BDEARO C=CC[N@H+]1CCN(Cc2nccn2CC)[C@H](C)C1 ZINC000106660338 518865942 /nfs/dbraw/zinc/86/59/42/518865942.db2.gz ZOKDKKKHAXEKNI-CYBMUJFWSA-N 1 0 248.374 1.595 50 30 BDEARO CCCCNC(=[NH2+])NC[C@@H](O)c1ccccc1 ZINC000069841103 520554349 /nfs/dbraw/zinc/55/43/49/520554349.db2.gz YLQDJOMDJLRLFY-GFCCVEGCSA-N 1 0 235.331 1.424 50 30 BDEARO N#Cc1ccncc1OC1CC[NH2+]CC1 ZINC000135906583 582840959 /nfs/dbraw/zinc/84/09/59/582840959.db2.gz LPPALAPVFBRPSR-UHFFFAOYSA-N 1 0 203.245 1.084 50 30 BDEARO COCc1ccc(CNC(=[NH2+])N(C)C)cc1 ZINC000170912584 522970459 /nfs/dbraw/zinc/97/04/59/522970459.db2.gz SEHLMEQFHRTGDT-UHFFFAOYSA-N 1 0 221.304 1.209 50 30 BDEARO CNC(NCCCSCC(C)C)=[NH+]C ZINC000252494285 524038860 /nfs/dbraw/zinc/03/88/60/524038860.db2.gz NQZXDNLQDYQAMZ-UHFFFAOYSA-N 1 0 217.382 1.561 50 30 BDEARO Cc1ccc(OCCNC(=[NH2+])N(C)C)cc1 ZINC000170905942 525399148 /nfs/dbraw/zinc/39/91/48/525399148.db2.gz FUWZBQWHJOXLTJ-UHFFFAOYSA-N 1 0 221.304 1.250 50 30 BDEARO N#CCCOCC#CC[NH+]1CCCCC1 ZINC000002945008 631994673 /nfs/dbraw/zinc/99/46/73/631994673.db2.gz VGEQIGRLYMYVGD-UHFFFAOYSA-N 1 0 206.289 1.406 50 30 BDEARO C[NH+]=C(NCCc1ccccc1)NCC1CC1 ZINC000095396936 636865692 /nfs/dbraw/zinc/86/56/92/636865692.db2.gz IUSMDOTYTDLAKD-UHFFFAOYSA-N 1 0 231.343 1.804 50 30 BDEARO C#CCN(C)C(=O)c1ccc(C[NH+]2CCCC2)o1 ZINC000823636719 968552778 /nfs/dbraw/zinc/55/27/78/968552778.db2.gz HRCYDNHUOQKHMC-UHFFFAOYSA-N 1 0 246.310 1.581 50 30 BDEARO N#Cc1cccnc1O[C@@H]1C[NH+]2CCC1CC2 ZINC000259375024 976168439 /nfs/dbraw/zinc/16/84/39/976168439.db2.gz GUIWPLXZOSOKFN-GFCCVEGCSA-N 1 0 229.283 1.426 50 30 BDEARO C[C@@H]1CCCC[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000021334595 538934153 /nfs/dbraw/zinc/93/41/53/538934153.db2.gz WSAPFHVLVJYOAF-GFCCVEGCSA-N 1 0 249.358 1.813 50 30 BDEARO Nc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001666162 342707574 /nfs/dbraw/zinc/70/75/74/342707574.db2.gz UEYHQDWBOZKBIR-UHFFFAOYSA-N 1 0 231.250 1.578 50 30 BDEARO CCCCOc1ccccc1C=NNC(N)=[NH2+] ZINC000004677177 342750505 /nfs/dbraw/zinc/75/05/05/342750505.db2.gz JLZAUMBGZNHJGJ-OQLLNIDSSA-N 1 0 234.303 1.473 50 30 BDEARO C=C(C)CNC(=[NH2+])NCc1cccc(N(C)C)c1 ZINC000072272439 343127209 /nfs/dbraw/zinc/12/72/09/343127209.db2.gz YORZLDLBTNRNOE-UHFFFAOYSA-N 1 0 246.358 1.733 50 30 BDEARO C[N@@H+]1CC/C(=N\O)[C@H](C2(O)CCCCC2)C1 ZINC000004760192 187247629 /nfs/dbraw/zinc/24/76/29/187247629.db2.gz AGRSMSSOUFKBIQ-IMTQZCPYSA-N 1 0 226.320 1.464 50 30 BDEARO C=Cn1cc[n+](CC(=O)c2cccs2)c1 ZINC000001836383 187245182 /nfs/dbraw/zinc/24/51/82/187245182.db2.gz OWZHCPLOEVVHET-UHFFFAOYSA-N 1 0 219.289 1.821 50 30 BDEARO N#CCN1CCC[C@@H]([NH+]2CCCCC2)C1 ZINC000069623933 187258173 /nfs/dbraw/zinc/25/81/73/187258173.db2.gz LJYZBARHYKHDLZ-GFCCVEGCSA-N 1 0 207.321 1.460 50 30 BDEARO C=C(C)C[NH2+]C1(C(=O)NCC2CC2)CCCC1 ZINC000085936520 488215916 /nfs/dbraw/zinc/21/59/16/488215916.db2.gz XNBAUCLQTJUOGD-UHFFFAOYSA-N 1 0 236.359 1.991 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000071878604 187260472 /nfs/dbraw/zinc/26/04/72/187260472.db2.gz HEQCYWVRGHMGHL-LBPRGKRZSA-N 1 0 205.305 1.924 50 30 BDEARO C#CCOC(=O)C[N+](C)(C)[C@@H](C=C)CC=C ZINC000004543466 166195015 /nfs/dbraw/zinc/19/50/15/166195015.db2.gz AACJZWWGBLLLJC-LBPRGKRZSA-N 1 0 222.308 1.370 50 30 BDEARO C=C(C)CNC(=[NH2+])NCCc1ccccc1F ZINC000069514464 187274543 /nfs/dbraw/zinc/27/45/43/187274543.db2.gz HFYBUCRYHIZHJJ-UHFFFAOYSA-N 1 0 235.306 1.849 50 30 BDEARO CC(C)OCCCCNC(=[NH2+])N1CCCCC1 ZINC000097238608 344103263 /nfs/dbraw/zinc/10/32/63/344103263.db2.gz HOBAQTJQUMRJLR-UHFFFAOYSA-N 1 0 241.379 1.992 50 30 BDEARO CCNC(NCc1nc(C)c(C)s1)=[NH+]CC ZINC000097212683 344097050 /nfs/dbraw/zinc/09/70/50/344097050.db2.gz LWYVSFGDFOZRGK-UHFFFAOYSA-N 1 0 240.376 1.835 50 30 BDEARO C[N@H+](CCCNC(=O)/C=N/O)Cc1ccccc1 ZINC000005033207 344911347 /nfs/dbraw/zinc/91/13/47/344911347.db2.gz PPYSHLXGFZUNFW-XNTDXEJSSA-N 1 0 249.314 1.085 50 30 BDEARO CN/C(=[NH+]/C)N(C)CCOc1ccc(F)cc1 ZINC000076016590 362950516 /nfs/dbraw/zinc/95/05/16/362950516.db2.gz ILFQFMSPPFUCRU-UHFFFAOYSA-N 1 0 239.294 1.342 50 30 BDEARO C=CC[P+](N(C)C)(N(C)C)N(C)C ZINC000004530663 191119151 /nfs/dbraw/zinc/11/91/51/191119151.db2.gz RHAXISHYVAXXMY-UHFFFAOYSA-N 1 0 204.278 1.620 50 30 BDEARO C=CCN(CC=C)[C@H](CNC(N)=[NH2+])C(C)C ZINC000069950823 166337554 /nfs/dbraw/zinc/33/75/54/166337554.db2.gz GHKQMWCKOUPNNL-LLVKDONJSA-N 1 0 224.352 1.168 50 30 BDEARO C=CCNC(=O)C[NH+]1CCCCCCC1 ZINC000048617112 166365929 /nfs/dbraw/zinc/36/59/29/166365929.db2.gz GCAPRVGRMCTVNA-UHFFFAOYSA-N 1 0 210.321 1.555 50 30 BDEARO C=C(C)CNC(=[NH2+])NCc1cccs1 ZINC000225545040 188010549 /nfs/dbraw/zinc/01/05/49/188010549.db2.gz GKDHNIMHJYFZGD-UHFFFAOYSA-N 1 0 209.318 1.729 50 30 BDEARO C#CCNC(=O)C[N@@H+](CC)Cc1ccccc1 ZINC000040466082 188042434 /nfs/dbraw/zinc/04/24/34/188042434.db2.gz ACIMGQCDMNGJLG-UHFFFAOYSA-N 1 0 230.311 1.258 50 30 BDEARO C=CC#C[C@]1(O)C[C@H](C)[N+](C)(C)C[C@H]1C ZINC000004362134 188052370 /nfs/dbraw/zinc/05/23/70/188052370.db2.gz AZFNTQRIGXUFRT-AGIUHOORSA-N 1 0 208.325 1.412 50 30 BDEARO C#CCNC(=O)C[N@@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000216282483 538113741 /nfs/dbraw/zinc/11/37/41/538113741.db2.gz BSQWOAIKHSTTBD-QWHCGFSZSA-N 1 0 234.343 1.390 50 30 BDEARO N#Cc1ccc(C[NH2+]CCCn2ccnc2)cc1 ZINC000020313998 181108653 /nfs/dbraw/zinc/10/86/53/181108653.db2.gz DQEUKWWOOLHYAN-UHFFFAOYSA-N 1 0 240.310 1.935 50 30 BDEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](O)C2)cc1 ZINC000032668141 181103559 /nfs/dbraw/zinc/10/35/59/181103559.db2.gz UFYYUGVJLHTOFJ-CYBMUJFWSA-N 1 0 216.284 1.515 50 30 BDEARO N#Cc1ccc(N2CCC[NH2+]CC2)cc1 ZINC000019867198 181115391 /nfs/dbraw/zinc/11/53/91/181115391.db2.gz ZWFKQDNBYURKLD-UHFFFAOYSA-N 1 0 201.273 1.358 50 30 BDEARO N#Cc1ccc(NC(=O)N[C@H]2CC[NH2+]C2)c(F)c1 ZINC000097527955 181118399 /nfs/dbraw/zinc/11/83/99/181118399.db2.gz JLBFRXAVCKESNM-VIFPVBQESA-N 1 0 248.261 1.181 50 30 BDEARO N#Cc1ccc(OC2CC[NH2+]CC2)nc1 ZINC000051865614 181127514 /nfs/dbraw/zinc/12/75/14/181127514.db2.gz DMACRLJFNVJPNR-UHFFFAOYSA-N 1 0 203.245 1.084 50 30 BDEARO N#Cc1cccc(C[NH2+][C@@H]2CCCC[C@@H]2O)c1 ZINC000037749344 181138443 /nfs/dbraw/zinc/13/84/43/181138443.db2.gz YRJMKLQUOYALNS-KGLIPLIRSA-N 1 0 230.311 1.951 50 30 BDEARO CCO[C@@H]1COC[C@H]1[NH2+][C@H]1CC[C@@H](C#N)C1 ZINC000332736781 134012152 /nfs/dbraw/zinc/01/21/52/134012152.db2.gz WMYIIZKHQKGAPE-WRWGMCAJSA-N 1 0 224.304 1.072 50 30 BDEARO N#Cc1ccc[n+](CC(=O)c2ccccc2)c1 ZINC000001952291 355938033 /nfs/dbraw/zinc/93/80/33/355938033.db2.gz DVYYXBMUZVJRDU-UHFFFAOYSA-N 1 0 223.255 1.729 50 30 BDEARO C=C(C)[C@@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000000068201 355891012 /nfs/dbraw/zinc/89/10/12/355891012.db2.gz RIHDUOOUUQQEMV-CQSZACIVSA-N 1 0 235.327 1.984 50 30 BDEARO N=C(N)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000020153796 181322839 /nfs/dbraw/zinc/32/28/39/181322839.db2.gz GAZYMAJQNHBTPM-UHFFFAOYSA-N 1 0 236.275 1.854 50 30 BDEARO CS[C@@H](C)CCNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000065503011 361581842 /nfs/dbraw/zinc/58/18/42/361581842.db2.gz NLAJHTVJBGMMOL-UWVGGRQHSA-N 1 0 245.392 1.211 50 30 BDEARO COc1cc(C#N)ccc1OC1CC[NH2+]CC1 ZINC000012359872 370853680 /nfs/dbraw/zinc/85/36/80/370853680.db2.gz IYJWLXVYDNCWEN-UHFFFAOYSA-N 1 0 232.283 1.698 50 30 BDEARO Cc1[nH]c(CN(C)C[C@H]2CCC[N@@H+]2C)cc1C#N ZINC000584893684 369040926 /nfs/dbraw/zinc/04/09/26/369040926.db2.gz YZBWVCRIZDJYNP-CQSZACIVSA-N 1 0 246.358 1.721 50 30 BDEARO CNC(=[NH2+])NCCOc1ccc2ccccc2c1 ZINC000069976955 374107722 /nfs/dbraw/zinc/10/77/22/374107722.db2.gz JXZVYLSCTVOMCK-UHFFFAOYSA-N 1 0 243.310 1.753 50 30 BDEARO CCC[NH+](CCC)CCCNC(=O)/C=N/O ZINC000013896768 169146925 /nfs/dbraw/zinc/14/69/25/169146925.db2.gz CRBCXFCIMKPIKH-JLHYYAGUSA-N 1 0 229.324 1.075 50 30 BDEARO C[C@H]1CC(C)(C)CC[C@@H]1[NH2+]CC(=O)NCC#N ZINC000097099830 384357469 /nfs/dbraw/zinc/35/74/69/384357469.db2.gz SSZSSLAZRBWZTA-QWRGUYRKSA-N 1 0 237.347 1.431 50 30 BDEARO C[C@H](C(=O)NC1(C#N)CCC1)[NH+]1CCCCCC1 ZINC000077983894 384706779 /nfs/dbraw/zinc/70/67/79/384706779.db2.gz OPDTWGPPKBIDKH-GFCCVEGCSA-N 1 0 249.358 1.813 50 30 BDEARO C[C@@H](CNC(=[NH2+])N(C)C)c1nccs1 ZINC000097375160 384777247 /nfs/dbraw/zinc/77/72/47/384777247.db2.gz OLNONWGPCRBUTN-ZETCQYMHSA-N 1 0 212.322 1.123 50 30 BDEARO Cc1cc(C)c(C#N)c(SCC[NH3+])n1 ZINC000020396781 177839807 /nfs/dbraw/zinc/83/98/07/177839807.db2.gz ABKDPMHLJZEHDC-UHFFFAOYSA-N 1 0 207.302 1.621 50 30 BDEARO CCOc1ccc([C@@H]2C[C@H]2NC(NC)=[NH+]C)cc1 ZINC000195549114 388481843 /nfs/dbraw/zinc/48/18/43/388481843.db2.gz DZSUJTPBHSYQEC-QWHCGFSZSA-N 1 0 247.342 1.736 50 30 BDEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CC[C@@H](CO)C1 ZINC000245436758 388417487 /nfs/dbraw/zinc/41/74/87/388417487.db2.gz RDICQQJPNLRXAZ-WCQYABFASA-N 1 0 230.311 1.933 50 30 BDEARO COC[C@H](C)NC(=[NH2+])NCCc1cccs1 ZINC000069809892 388427048 /nfs/dbraw/zinc/42/70/48/388427048.db2.gz RJFOTPOZCDSUPI-VIFPVBQESA-N 1 0 241.360 1.230 50 30 BDEARO CNC(NCc1nc(C)sc1C)=[NH+]C ZINC000095976098 388798187 /nfs/dbraw/zinc/79/81/87/388798187.db2.gz CZYSNOOQFZJAEC-UHFFFAOYSA-N 1 0 212.322 1.055 50 30 BDEARO N#Cc1cc2ccccc2nc1N1CC[NH2+]CC1 ZINC000020271131 388761399 /nfs/dbraw/zinc/76/13/99/388761399.db2.gz YIHLHQVNPQKDLB-UHFFFAOYSA-N 1 0 238.294 1.516 50 30 BDEARO CN(C)CC[NH2+]CCOc1ccccc1C#N ZINC000020418829 388767567 /nfs/dbraw/zinc/76/75/67/388767567.db2.gz AFNZMJWWDPQMDJ-UHFFFAOYSA-N 1 0 233.315 1.088 50 30 BDEARO C[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000020075999 132329638 /nfs/dbraw/zinc/32/96/38/132329638.db2.gz RTVRHYSRKFDTFA-UHFFFAOYSA-N 1 0 201.273 1.310 50 30 BDEARO C[C@@H]1CCCC[C@H]1OCCNC(=[NH2+])NC1CC1 ZINC000195522507 134962474 /nfs/dbraw/zinc/96/24/74/134962474.db2.gz NQBZFQFYXLOXLI-ZYHUDNBSSA-N 1 0 239.363 1.648 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000130583101 166294603 /nfs/dbraw/zinc/29/46/03/166294603.db2.gz AIBVYOIAJFLUIT-VXGBXAGGSA-N 1 0 240.347 1.178 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@@H]1CCN(C(C)C)C1=O ZINC000134931481 166294671 /nfs/dbraw/zinc/29/46/71/166294671.db2.gz MEZKZUNJDONCNA-VXGBXAGGSA-N 1 0 224.348 1.940 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@H]1CCN(C(C)C)C1=O ZINC000134931462 166295548 /nfs/dbraw/zinc/29/55/48/166295548.db2.gz MEZKZUNJDONCNA-NEPJUHHUSA-N 1 0 224.348 1.940 50 30 BDEARO C=CCC[C@@](C)(O)C#CC[NH+]1CCCC1 ZINC000005018175 166300015 /nfs/dbraw/zinc/30/00/15/166300015.db2.gz ACQCAVWFFUDTTE-CYBMUJFWSA-N 1 0 207.317 1.803 50 30 BDEARO C=CCN1CC[N@H+](CCOC)[C@H](CC)C1 ZINC000069840628 166356744 /nfs/dbraw/zinc/35/67/44/166356744.db2.gz OPZOKQKAKRQNBX-GFCCVEGCSA-N 1 0 212.337 1.215 50 30 BDEARO C=CC[N@@H+]1CCN(Cc2nccn2C)[C@H](C)C1 ZINC000069459736 166357111 /nfs/dbraw/zinc/35/71/11/166357111.db2.gz OVZXYMVXMGBGOV-GFCCVEGCSA-N 1 0 234.347 1.112 50 30 BDEARO C=CCNC(=O)C[NH2+][C@@H]1CC(C)(C)C[C@H]1C ZINC000193146166 166369731 /nfs/dbraw/zinc/36/97/31/166369731.db2.gz HVKVDVOLCZNDGD-GHMZBOCLSA-N 1 0 224.348 1.703 50 30 BDEARO C=CCNC(=O)[C@H]1CCCC[N@H+]1CCC ZINC000069445280 166390836 /nfs/dbraw/zinc/39/08/36/166390836.db2.gz RJOXLESVEXWBGP-LLVKDONJSA-N 1 0 210.321 1.553 50 30 BDEARO CCNC(NCc1ccc(C#N)cc1)=[NH+]CC ZINC000079335531 167862796 /nfs/dbraw/zinc/86/27/96/167862796.db2.gz ANSKITJIMGTCEC-UHFFFAOYSA-N 1 0 230.315 1.633 50 30 BDEARO CCNC(NC[C@@H](C)c1nccs1)=[NH+]CC ZINC000225580318 170042053 /nfs/dbraw/zinc/04/20/53/170042053.db2.gz ASBNACMGYFNYFO-SECBINFHSA-N 1 0 240.376 1.822 50 30 BDEARO CCOC(=O)C[n+]1cccc(Br)c1 ZINC000001595177 170234151 /nfs/dbraw/zinc/23/41/51/170234151.db2.gz IVDZVQUDSJKMBB-UHFFFAOYSA-N 1 0 245.096 1.300 50 30 BDEARO CN(C)C(=[NH2+])NCCc1ccccc1Cl ZINC000225546340 172349786 /nfs/dbraw/zinc/34/97/86/172349786.db2.gz XMJAONYXVIYZBU-UHFFFAOYSA-N 1 0 225.723 1.759 50 30 BDEARO CN(C)/C=[NH+]/C1=NN(c2ccccc2)CC1 ZINC000004858009 172352310 /nfs/dbraw/zinc/35/23/10/172352310.db2.gz SSSPVDPJHQLWIU-JLHYYAGUSA-N 1 0 216.288 1.800 50 30 BDEARO C[N@@H+]1CCCN(c2ccc(C#N)cn2)CC1 ZINC000020246539 173017057 /nfs/dbraw/zinc/01/70/57/173017057.db2.gz NHPUQCLXYUTUAT-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO C[N@@H+]1CCCN(c2cccc(C#N)n2)CC1 ZINC000080116818 173019529 /nfs/dbraw/zinc/01/95/29/173019529.db2.gz POAKDUGTIPXEQW-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO C[N@@H+]1CCc2nc(SCC#N)c(C#N)cc2C1 ZINC000019889393 173174822 /nfs/dbraw/zinc/17/48/22/173174822.db2.gz FVLPADBVTJBARI-UHFFFAOYSA-N 1 0 244.323 1.557 50 30 BDEARO COCC[NH+](CCOC)Cc1cccc(C#N)c1 ZINC000031945961 174295879 /nfs/dbraw/zinc/29/58/79/174295879.db2.gz ZVAAKMBXUQMFSK-UHFFFAOYSA-N 1 0 248.326 1.653 50 30 BDEARO C[C@H]1OCC[C@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000090107653 177407163 /nfs/dbraw/zinc/40/71/63/177407163.db2.gz WTDSKXBKXRGOMX-BXUZGUMPSA-N 1 0 246.310 1.704 50 30 BDEARO CCNC(=[NH2+])N1CC[C@@H](c2ccco2)C1 ZINC000195534118 487792738 /nfs/dbraw/zinc/79/27/38/487792738.db2.gz YDUAYSVIJSLEBZ-SECBINFHSA-N 1 0 207.277 1.404 50 30 BDEARO C#CCC[NH+]1CCN(c2ccccn2)CC1 ZINC000070159448 518249886 /nfs/dbraw/zinc/24/98/86/518249886.db2.gz NDJQACBLFSEKQR-UHFFFAOYSA-N 1 0 215.300 1.227 50 30 BDEARO CC[C@H](C)NC(=[NH2+])NCc1cnc(C)s1 ZINC000252498314 523944766 /nfs/dbraw/zinc/94/47/66/523944766.db2.gz QYFOCWCUMUOVQV-ZETCQYMHSA-N 1 0 226.349 1.654 50 30 BDEARO C[NH+]1CCC2(CCC(NC(=O)CC#N)CC2)CC1 ZINC000818027375 586865366 /nfs/dbraw/zinc/86/53/66/586865366.db2.gz NVMKVKJSCDKMKY-UHFFFAOYSA-N 1 0 249.358 1.671 50 30 BDEARO C#CCCC1(CCC(=O)N[C@H]2CC[N@@H+](C)C2)N=N1 ZINC000952883407 974063239 /nfs/dbraw/zinc/06/32/39/974063239.db2.gz WVQRPIBVCUQQHE-NSHDSACASA-N 1 0 248.330 1.162 50 30 BDEARO CC#CC[NH2+][C@H](CO)c1ccc(CC)cc1 ZINC000096006494 187326639 /nfs/dbraw/zinc/32/66/39/187326639.db2.gz XXVDFOSFUKCHPK-CQSZACIVSA-N 1 0 217.312 1.895 50 30 BDEARO CC(C)C[C@H](C[NH3+])CC(=O)O[C@H](C)C#N ZINC000521396582 259305934 /nfs/dbraw/zinc/30/59/34/259305934.db2.gz KJFHCNPTOKZRTN-ZJUUUORDSA-N 1 0 212.293 1.453 50 30 BDEARO CCN(CC)C(=[NH2+])Nc1nc(C)cc(C)n1 ZINC000013110626 342863756 /nfs/dbraw/zinc/86/37/56/342863756.db2.gz ZNFBFJGNYALTDO-UHFFFAOYSA-N 1 0 221.308 1.381 50 30 BDEARO C[NH+]1CCC(C#N)(NC2CCCC2)CC1 ZINC000020178095 342974286 /nfs/dbraw/zinc/97/42/86/342974286.db2.gz FGLROCZMFJKOCX-UHFFFAOYSA-N 1 0 207.321 1.507 50 30 BDEARO C#CCN(C)Cc1cccc(C(=O)N(C)C)c1 ZINC000170611972 187226651 /nfs/dbraw/zinc/22/66/51/187226651.db2.gz KJPHQCFTWOHXPE-UHFFFAOYSA-N 1 0 230.311 1.453 50 30 BDEARO C=CC[NH2+][C@H](C)c1cnc2ccnn2c1C ZINC000225475782 187227884 /nfs/dbraw/zinc/22/78/84/187227884.db2.gz JJYOAFZMRGJXFH-SECBINFHSA-N 1 0 216.288 1.874 50 30 BDEARO CCCC[NH+]=C(NC[C@@H]1CCCO1)NC1CC1 ZINC000072271921 343122386 /nfs/dbraw/zinc/12/23/86/343122386.db2.gz SXEQVQKSBWNDHB-LBPRGKRZSA-N 1 0 239.363 1.663 50 30 BDEARO CCOCCCNC(NC1CCCCC1)=[NH+]C ZINC000072271894 343122451 /nfs/dbraw/zinc/12/24/51/343122451.db2.gz OBESVGQCOJNBIF-UHFFFAOYSA-N 1 0 241.379 1.911 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1ccccc1C#N ZINC000089939299 187243235 /nfs/dbraw/zinc/24/32/35/187243235.db2.gz AVHUAKHCRTVRLT-LBPRGKRZSA-N 1 0 229.327 1.694 50 30 BDEARO N#CCCSCc1csc(NC(N)=[NH2+])n1 ZINC000005019144 187247940 /nfs/dbraw/zinc/24/79/40/187247940.db2.gz FSKYYRZENXOYAP-UHFFFAOYSA-N 1 0 241.345 1.195 50 30 in-vitro BDEARO CNC(NCc1ccc(F)cc1F)=[NH+]C ZINC000069350369 187257341 /nfs/dbraw/zinc/25/73/41/187257341.db2.gz JWUXJENQCFXBJS-UHFFFAOYSA-N 1 0 213.231 1.260 50 30 BDEARO C=CCCC(=O)NCC#CC[NH+]1CCCC1 ZINC000075164577 187261402 /nfs/dbraw/zinc/26/14/02/187261402.db2.gz NMFOQWQPEULADH-UHFFFAOYSA-N 1 0 220.316 1.168 50 30 BDEARO C=C(Cl)C[N@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000069509390 187276800 /nfs/dbraw/zinc/27/68/00/187276800.db2.gz UHSDQSVUZBZLNG-RKDXNWHRSA-N 1 0 216.712 1.325 50 30 BDEARO C#CCNC(=O)C[N@@H+](C)[C@H](C)c1ccc(C)cc1 ZINC000040540610 187354288 /nfs/dbraw/zinc/35/42/88/187354288.db2.gz MSEPLGKQOZOPJH-CYBMUJFWSA-N 1 0 244.338 1.737 50 30 BDEARO CCCC1(CNC(=[NH2+])N2CCOCC2)CCC1 ZINC000097227706 187289375 /nfs/dbraw/zinc/28/93/75/187289375.db2.gz BRIZEOSHNWLELP-UHFFFAOYSA-N 1 0 239.363 1.604 50 30 BDEARO C=C(C)CC[C@@H](C)[NH2+]CCN(C)S(C)(=O)=O ZINC000065373741 187362830 /nfs/dbraw/zinc/36/28/30/187362830.db2.gz LICPUUFSAJUNIX-LLVKDONJSA-N 1 0 248.392 1.212 50 30 BDEARO C=CCCO[C@@H](C)C(=O)NC[C@@H]1CC[N@H+](C)C1 ZINC000065577219 166272381 /nfs/dbraw/zinc/27/23/81/166272381.db2.gz DPWFORJAYWJHCM-RYUDHWBXSA-N 1 0 240.347 1.036 50 30 BDEARO Cc1csc([C@H](C)CNC(=[NH2+])N(C)C)n1 ZINC000097375136 179795582 /nfs/dbraw/zinc/79/55/82/179795582.db2.gz MTHZGVOOLGIUIU-SSDOTTSWSA-N 1 0 226.349 1.431 50 30 BDEARO CNC(=[NH2+])NCC(C)(C)c1ccccc1F ZINC000069350367 191002297 /nfs/dbraw/zinc/00/22/97/191002297.db2.gz FKPXLICMALOCEG-UHFFFAOYSA-N 1 0 223.295 1.637 50 30 BDEARO CCCCCCCC(=O)NCCC[NH3+] ZINC000102008568 168647898 /nfs/dbraw/zinc/64/78/98/168647898.db2.gz AZGZCTUTODQNFW-UHFFFAOYSA-N 1 0 200.326 1.812 50 30 BDEARO CNC(=[NH2+])NCc1nc(C(F)(F)F)cs1 ZINC000195530763 188006127 /nfs/dbraw/zinc/00/61/27/188006127.db2.gz CZENRESNAGKIFA-UHFFFAOYSA-N 1 0 238.238 1.196 50 30 BDEARO N#Cc1cc(F)ccc1C[N@H+](CCO)CC1CC1 ZINC000096404003 188016799 /nfs/dbraw/zinc/01/67/99/188016799.db2.gz ZJZTZCIDCFPLJB-UHFFFAOYSA-N 1 0 248.301 1.902 50 30 BDEARO C#CC[N@H+](C)CCc1ccc2c(c1)CCO2 ZINC000192228207 188049368 /nfs/dbraw/zinc/04/93/68/188049368.db2.gz LUJZGGMNWUFXBV-UHFFFAOYSA-N 1 0 215.296 1.729 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(OC(F)F)cc1 ZINC000252448474 363255503 /nfs/dbraw/zinc/25/55/03/363255503.db2.gz XAKOYPAGRZGEFF-UHFFFAOYSA-N 1 0 228.202 1.105 50 30 BDEARO N#Cc1ccc(NC(=O)N[C@@H]2CC[NH2+]C2)c(F)c1 ZINC000097527954 181118305 /nfs/dbraw/zinc/11/83/05/181118305.db2.gz JLBFRXAVCKESNM-SECBINFHSA-N 1 0 248.261 1.181 50 30 BDEARO N#Cc1ccccc1OCC[NH2+]C[C@H]1CCCO1 ZINC000004869861 181149442 /nfs/dbraw/zinc/14/94/42/181149442.db2.gz ZFSUVOBKQKHWDQ-CYBMUJFWSA-N 1 0 246.310 1.706 50 30 BDEARO C=CC[n+]1c2ccccc2n2c1SC[C@@H](O)C2 ZINC000000439779 191942834 /nfs/dbraw/zinc/94/28/34/191942834.db2.gz NPVODFWFYYFCPH-JTQLQIEISA-N 1 0 247.343 1.581 50 30 BDEARO [NH2+]=C(NCc1c(F)cccc1F)NC1CC1 ZINC000095966451 538608838 /nfs/dbraw/zinc/60/88/38/538608838.db2.gz KHVKRKWFAKOVRF-UHFFFAOYSA-N 1 0 225.242 1.532 50 30 BDEARO C=CCNC(=[NH2+])NCc1csc(C)n1 ZINC000058166021 200657120 /nfs/dbraw/zinc/65/71/20/200657120.db2.gz IIIUXWRUIYQXQX-UHFFFAOYSA-N 1 0 210.306 1.042 50 30 BDEARO CNC(NC[C@@H]1CCN(c2ccccc2)C1)=[NH+]C ZINC000065433761 361566939 /nfs/dbraw/zinc/56/69/39/361566939.db2.gz XSEHITNGZHNMBX-LBPRGKRZSA-N 1 0 246.358 1.308 50 30 BDEARO CNC(=[NH2+])NCc1cc2sccc2s1 ZINC000170664666 363993774 /nfs/dbraw/zinc/99/37/74/363993774.db2.gz XTMAFFBOIMLWMZ-UHFFFAOYSA-N 1 0 225.342 1.997 50 30 BDEARO CCN(CC)C(=[NH2+])NCCOC1CCCC1 ZINC000170908301 364700556 /nfs/dbraw/zinc/70/05/56/364700556.db2.gz WEWRBLQKVXCJAB-UHFFFAOYSA-N 1 0 227.352 1.602 50 30 BDEARO CC[C@@H]1CCCCN1C(=O)C[n+]1ccccc1 ZINC000004105404 372142924 /nfs/dbraw/zinc/14/29/24/372142924.db2.gz KLDWMXXQJGDCTC-CYBMUJFWSA-N 1 0 233.335 1.765 50 30 BDEARO CCOC(=O)C1CC[NH+](CCCC#N)CC1 ZINC000034937791 170193405 /nfs/dbraw/zinc/19/34/05/170193405.db2.gz QBCKCTBGLKENHJ-UHFFFAOYSA-N 1 0 224.304 1.565 50 30 BDEARO OCCC#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055095339 183040821 /nfs/dbraw/zinc/04/08/21/183040821.db2.gz MRVBVDZIMYCBGU-OAHLLOKOSA-N 1 0 244.338 1.994 50 30 biogenic BDEARO CCCS(=O)(=O)OC[C@@H]1CCCCC[C@H]1[NH3+] ZINC000095469484 169333961 /nfs/dbraw/zinc/33/39/61/169333961.db2.gz UPXNEKBNTYSUBS-WDEREUQCSA-N 1 0 249.376 1.650 50 30 BDEARO C[N+](C)(C)CC(=O)OCc1ccccc1 ZINC000003106402 384000160 /nfs/dbraw/zinc/00/01/60/384000160.db2.gz GMODHUBUICWGRS-UHFFFAOYSA-N 1 0 208.281 1.436 50 30 BDEARO C=CC[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000006746478 384166958 /nfs/dbraw/zinc/16/69/58/384166958.db2.gz LZTXVWYQTCTGLZ-UHFFFAOYSA-N 1 0 205.257 1.733 50 30 BDEARO C[C@@H](O)C[N@@H+]1CCN(CCCCC#N)C[C@H]1C ZINC000071864620 384410131 /nfs/dbraw/zinc/41/01/31/384410131.db2.gz LHPOTDQCWFJUFP-CHWSQXEVSA-N 1 0 239.363 1.067 50 30 BDEARO Cc1nsc(N2CC([NH+](C)C)C2)c1C#N ZINC000253415457 384537039 /nfs/dbraw/zinc/53/70/39/384537039.db2.gz FNGLMRLQFBADCX-UHFFFAOYSA-N 1 0 222.317 1.073 50 30 BDEARO C=CCC1(CC=C)CCCN1C(=O)C1([NH3+])CC1 ZINC000071745861 387114282 /nfs/dbraw/zinc/11/42/82/387114282.db2.gz YYFDRUZDMOPYGK-UHFFFAOYSA-N 1 0 234.343 1.991 50 30 BDEARO CC[NH+](CC)CCOC1CCN(CC#N)CC1 ZINC000075007381 387598693 /nfs/dbraw/zinc/59/86/93/387598693.db2.gz MNYDAXLDWVODEF-UHFFFAOYSA-N 1 0 239.363 1.333 50 30 BDEARO CNC(=[NH2+])NC[C@H](C)Sc1ccccc1 ZINC000170642340 388092445 /nfs/dbraw/zinc/09/24/45/388092445.db2.gz HBZKUFVTARNOLT-VIFPVBQESA-N 1 0 223.345 1.701 50 30 BDEARO CNC(NCc1cc2ccccc2[nH]1)=[NH+]C ZINC000058185272 388377647 /nfs/dbraw/zinc/37/76/47/388377647.db2.gz JIWWMRLZTMHFSH-UHFFFAOYSA-N 1 0 216.288 1.463 50 30 BDEARO CNC(=[NH2+])NCc1cn2cc(Cl)ccc2n1 ZINC000068467074 388409948 /nfs/dbraw/zinc/40/99/48/388409948.db2.gz AERWHSBNHAGFDO-UHFFFAOYSA-N 1 0 237.694 1.022 50 30 BDEARO C=C(Cl)C[N@H+]1CCCC[C@@H]1[C@@H](C)O ZINC000069738375 388425641 /nfs/dbraw/zinc/42/56/41/388425641.db2.gz DHORMPRNLNSCRW-NXEZZACHSA-N 1 0 203.713 1.974 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@H](N2CCNC2=O)C1 ZINC000069743328 388426133 /nfs/dbraw/zinc/42/61/33/388426133.db2.gz JPDKEHXNLBNEBD-NSHDSACASA-N 1 0 223.320 1.052 50 30 BDEARO C[C@@H](Cn1cccn1)[NH2+]C[C@@H](C#N)CCC#N ZINC000069877670 388428454 /nfs/dbraw/zinc/42/84/54/388428454.db2.gz WESLLPFQXKSJLR-NWDGAFQWSA-N 1 0 231.303 1.305 50 30 BDEARO C[C@@H]1[C@H]2CCC[N@@H+]2CCN1c1ncccc1C#N ZINC000032581026 132268086 /nfs/dbraw/zinc/26/80/86/132268086.db2.gz JOHWDQNQNNBMSP-DGCLKSJQSA-N 1 0 242.326 1.626 50 30 BDEARO N#Cc1cnc2ccccc2c1N1CC[NH2+]CC1 ZINC000036913117 132343015 /nfs/dbraw/zinc/34/30/15/132343015.db2.gz LINKQAOAYGIVFI-UHFFFAOYSA-N 1 0 238.294 1.516 50 30 BDEARO N#Cc1ccc(N2CCC[C@H]([NH3+])C2=O)cc1 ZINC000070061719 132391316 /nfs/dbraw/zinc/39/13/16/132391316.db2.gz GEUQEZOZOARJDO-NSHDSACASA-N 1 0 215.256 1.012 50 30 BDEARO C#CC1(OC[C@H](O)C[NH2+]C(C)C)CCCCC1 ZINC000012382632 166113553 /nfs/dbraw/zinc/11/35/53/166113553.db2.gz SYOIRJKDWLVLMS-CYBMUJFWSA-N 1 0 239.359 1.698 50 30 BDEARO C#CC[NH2+][C@@H](CCCO)c1ccccc1 ZINC000095985324 166190438 /nfs/dbraw/zinc/19/04/38/166190438.db2.gz AOXCMPLPHCGUTL-ZDUSSCGKSA-N 1 0 203.285 1.723 50 30 BDEARO C#CCOC(=O)c1cccc(CSC(N)=[NH2+])c1 ZINC000004377456 166194808 /nfs/dbraw/zinc/19/48/08/166194808.db2.gz QVKUCLSLQLPYKT-UHFFFAOYSA-N 1 0 248.307 1.603 50 30 BDEARO C#C[C@H](CNC(=O)OCC)[NH+]1CCCCC1 ZINC000020083203 166218907 /nfs/dbraw/zinc/21/89/07/166218907.db2.gz WGRKAYOJRJUOGG-LLVKDONJSA-N 1 0 224.304 1.220 50 30 BDEARO C=CCC[C@@H](CC)[NH2+][C@@H]1CCC(=O)N(C)C1 ZINC000095968256 166294646 /nfs/dbraw/zinc/29/46/46/166294646.db2.gz SBZDRJGAANYBLP-VXGBXAGGSA-N 1 0 224.348 1.942 50 30 BDEARO C=CCN(C)C(=O)c1ccn([C@H]2CCC[NH2+]C2)n1 ZINC000262370205 166321172 /nfs/dbraw/zinc/32/11/72/166321172.db2.gz LNTCRSUMEQVTIZ-NSHDSACASA-N 1 0 248.330 1.066 50 30 BDEARO C=CCN(CC=C)C[C@@]1(O)CCC[N@@H+](CC)C1 ZINC000041124095 166335109 /nfs/dbraw/zinc/33/51/09/166335109.db2.gz YXVWCHJONQLNJB-CQSZACIVSA-N 1 0 238.375 1.507 50 30 BDEARO C=CC[N@H+]1CCCC[C@@H]1Cn1nc(C)nc1C ZINC000069600852 166352840 /nfs/dbraw/zinc/35/28/40/166352840.db2.gz NMVVNCCYWRKHBI-CYBMUJFWSA-N 1 0 234.347 1.935 50 30 BDEARO C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(C)o1 ZINC000069517730 166381985 /nfs/dbraw/zinc/38/19/85/166381985.db2.gz IJQKTJWLRYZKGX-LLVKDONJSA-N 1 0 236.315 1.711 50 30 BDEARO CC(C)O[C@H]1C[C@H](NC(=[NH2+])N(C)C)C1(C)C ZINC000195565311 167283138 /nfs/dbraw/zinc/28/31/38/167283138.db2.gz LDXRDZQXWGLURS-UWVGGRQHSA-N 1 0 227.352 1.455 50 30 BDEARO CC[NH2+]CC#CCOc1cccc(OC)c1 ZINC000016622839 170109464 /nfs/dbraw/zinc/10/94/64/170109464.db2.gz GNDSYHQIURNYFB-UHFFFAOYSA-N 1 0 219.284 1.687 50 30 BDEARO C[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000012370645 173019247 /nfs/dbraw/zinc/01/92/47/173019247.db2.gz WKJLOVRBRYDGGK-UHFFFAOYSA-N 1 0 215.300 1.700 50 30 BDEARO C[N@@H+]1CC[C@@H](Oc2cnccc2C#N)C1 ZINC000034134428 173127463 /nfs/dbraw/zinc/12/74/63/173127463.db2.gz HFIPMKDJGNOZBI-SNVBAGLBSA-N 1 0 203.245 1.036 50 30 BDEARO CNC(=O)Oc1cccc(/[NH+]=C/N(C)C)c1 ZINC000018168858 173293440 /nfs/dbraw/zinc/29/34/40/173293440.db2.gz RMFNNCGOSPBBAD-MDWZMJQESA-N 1 0 221.260 1.626 50 30 in-vitro BDEARO COc1cc2c(cc1OC)C(=[NH+]N)NC(C)(C)C2 ZINC000000170246 175023819 /nfs/dbraw/zinc/02/38/19/175023819.db2.gz AXOFLCFUCYOTNG-UHFFFAOYSA-N 1 0 249.314 1.248 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1ccc(C#N)cc1F ZINC000089939279 176267924 /nfs/dbraw/zinc/26/79/24/176267924.db2.gz AUCOLHQLPLBBIR-LLVKDONJSA-N 1 0 247.317 1.833 50 30 BDEARO C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1[NH+](C)C ZINC000078895463 177211721 /nfs/dbraw/zinc/21/17/21/177211721.db2.gz MWGLVJFOXORZIY-NWDGAFQWSA-N 1 0 249.358 1.479 50 30 BDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCCCC1 ZINC000012421388 518351917 /nfs/dbraw/zinc/35/19/17/518351917.db2.gz OJTTYYYGLUPSRM-KGLIPLIRSA-N 1 0 239.359 1.652 50 30 BDEARO COC1(C[NH+]=C(N(C)C)N(C)C)CCCCC1 ZINC000187040218 522607655 /nfs/dbraw/zinc/60/76/55/522607655.db2.gz SMJOKFXFFRBGRC-UHFFFAOYSA-N 1 0 241.379 1.815 50 30 BDEARO CNC(=[NH2+])NCCCOc1ccc(F)cc1 ZINC000252495271 523671308 /nfs/dbraw/zinc/67/13/08/523671308.db2.gz OPAYHHGQISMXEW-UHFFFAOYSA-N 1 0 225.267 1.129 50 30 BDEARO C[C@@H]1CC[N@H+](CC(=O)NC[C@@H]2CCCOC2)C1 ZINC000328598549 524497273 /nfs/dbraw/zinc/49/72/73/524497273.db2.gz MZEBGXUAZUGNTO-NEPJUHHUSA-N 1 0 240.347 1.711 50 30 BDEARO C=CC[NH2+][C@H](C)[C@@H]1COc2ccccc2O1 ZINC000002968292 632008602 /nfs/dbraw/zinc/00/86/02/632008602.db2.gz JTFITJUNSSBSEH-MFKMUULPSA-N 1 0 219.284 1.991 50 30 BDEARO CC(CCc1ccc2c(c1)OCO2)N=NC(N)=[NH2+] ZINC000252446927 642889977 /nfs/dbraw/zinc/88/99/77/642889977.db2.gz DASIYDLJLNVABJ-UHFFFAOYSA-N 1 0 248.286 1.207 50 30 BDEARO CCNC(NC[C@H]1COc2ccccc2O1)=[NH+]C ZINC000073714539 644002669 /nfs/dbraw/zinc/00/26/69/644002669.db2.gz LPLUNUQRUVEOGS-JTQLQIEISA-N 1 0 249.314 1.011 50 30 BDEARO N#Cc1cccc(C[NH2+][C@@H]2CCCN(O)C2=O)c1 ZINC000585117004 972147154 /nfs/dbraw/zinc/14/71/54/972147154.db2.gz ORKMQWFPLKCRGM-GFCCVEGCSA-N 1 0 245.282 1.028 50 30 BDEARO C[N@@H+]1CCC[C@@H]1COc1ncccc1C#N ZINC000259507045 976386556 /nfs/dbraw/zinc/38/65/56/976386556.db2.gz REGQKGINZNOBMU-LLVKDONJSA-N 1 0 217.272 1.426 50 30 BDEARO Cc1c[n+](CC(=O)c2ccccc2)c(C)cn1 ZINC000001923860 342713602 /nfs/dbraw/zinc/71/36/02/342713602.db2.gz JGLCZJUSOVWJHU-UHFFFAOYSA-N 1 0 227.287 1.869 50 30 BDEARO Cc1cn(/N=C/c2ccccc2)c(N)[nH+]1 ZINC000005646606 342767881 /nfs/dbraw/zinc/76/78/81/342767881.db2.gz JWPMBZWAQDWVQI-NTUHNPAUSA-N 1 0 200.245 1.656 50 30 BDEARO C[C@@H](Cn1cccn1)[NH2+]Cc1ccccc1C#N ZINC000042269766 361976912 /nfs/dbraw/zinc/97/69/12/361976912.db2.gz WDJMEBCCNIPHLE-LBPRGKRZSA-N 1 0 240.310 1.933 50 30 BDEARO CC(C)CNC(=[NH2+])NC[C@H](C)Cn1cccn1 ZINC000069841090 342956253 /nfs/dbraw/zinc/95/62/53/342956253.db2.gz IJBDUBPMQPKXFG-NSHDSACASA-N 1 0 237.351 1.080 50 30 BDEARO C=CC[NH2+][C@H](C)c1cccc(-n2cnnn2)c1 ZINC000019875928 187205604 /nfs/dbraw/zinc/20/56/04/187205604.db2.gz ONTTTYYKYGXRPD-SNVBAGLBSA-N 1 0 229.287 1.499 50 30 BDEARO C[NH+]=C(NCc1ccsc1)N[C@H](C)COC ZINC000072283478 343138653 /nfs/dbraw/zinc/13/86/53/343138653.db2.gz WBTXBZLZYVWOGO-SECBINFHSA-N 1 0 241.360 1.448 50 30 BDEARO CCC[NH+]=C(NCc1cccc(O)c1)NC1CC1 ZINC000072283467 343139027 /nfs/dbraw/zinc/13/90/27/343139027.db2.gz ILYYMLXZDDCHRP-UHFFFAOYSA-N 1 0 247.342 2.000 50 30 BDEARO C=C[C@@](C)(C#CC[NH+](CC)CC)OC(C)=O ZINC000002490226 187245006 /nfs/dbraw/zinc/24/50/06/187245006.db2.gz QPHFRNWTVQESHU-ZDUSSCGKSA-N 1 0 223.316 1.839 50 30 BDEARO C[N@H+](CCc1cnccn1)[C@@H]1CC[C@H](C#N)C1 ZINC000293710241 136289646 /nfs/dbraw/zinc/28/96/46/136289646.db2.gz DSAFNPKOMSFBDT-WCQYABFASA-N 1 0 230.315 1.643 50 30 BDEARO N#CCCCC[N@@H+]1CCc2cncnc2C1 ZINC000069512463 187257749 /nfs/dbraw/zinc/25/77/49/187257749.db2.gz WPWSIWWOKIFXQA-UHFFFAOYSA-N 1 0 216.288 1.529 50 30 BDEARO CC[C@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000000052912 344101580 /nfs/dbraw/zinc/10/15/80/344101580.db2.gz NLETVZCVZIVNST-CYBMUJFWSA-N 1 0 223.316 1.817 50 30 BDEARO C#Cc1ccc(C[NH+]2CCC(O)(C#C)CC2)cc1 ZINC000585136218 344148620 /nfs/dbraw/zinc/14/86/20/344148620.db2.gz WNQFVXNMUOSCTK-UHFFFAOYSA-N 1 0 239.318 1.628 50 30 BDEARO C=CC[C@@H](C)[C@H](C)[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000097084381 187362810 /nfs/dbraw/zinc/36/28/10/187362810.db2.gz OYUOCBIJPCJSRR-KXNHARMFSA-N 1 0 241.331 1.195 50 30 BDEARO N#Cc1ccc(C[N@H+]2CC[C@@H](O)C2)cc1F ZINC000191995417 346078958 /nfs/dbraw/zinc/07/89/58/346078958.db2.gz YDXUDWSUGLDAFV-LLVKDONJSA-N 1 0 220.247 1.264 50 30 BDEARO C#CC[N@@H+](C)C[C@@H](O)Cc1ccccc1 ZINC000192223951 187314928 /nfs/dbraw/zinc/31/49/28/187314928.db2.gz IIIDJOUUQXRXNN-ZDUSSCGKSA-N 1 0 203.285 1.155 50 30 BDEARO CCNC(NCC[C@@H]1CCO[C@H](C)C1)=[NH+]CC ZINC000195559257 347645707 /nfs/dbraw/zinc/64/57/07/347645707.db2.gz RYLYSWZGSQQNFK-VXGBXAGGSA-N 1 0 241.379 1.767 50 30 BDEARO C[C@H]1C[C@@H](CCNC(=[NH2+])N(C)C)CCO1 ZINC000195559395 347646164 /nfs/dbraw/zinc/64/61/64/347646164.db2.gz RCZJQITUFPLRSK-UWVGGRQHSA-N 1 0 213.325 1.068 50 30 BDEARO CC1(C)CC(=NNC(N)=S)CC(C)(C)[NH2+]1 ZINC000005734394 191122652 /nfs/dbraw/zinc/12/26/52/191122652.db2.gz DWLRUMLMUOVDSZ-UHFFFAOYSA-N 1 0 228.365 1.116 50 30 BDEARO Cc1cn(/N=C/c2ccc(C)cc2)c(N)[nH+]1 ZINC000216961895 188008603 /nfs/dbraw/zinc/00/86/03/188008603.db2.gz HPFFXBXSHAUWMB-VGOFMYFVSA-N 1 0 214.272 1.964 50 30 BDEARO C=CCc1cc(CNC(N)=[NH2+])cc(OC)c1OC ZINC000076105554 188048866 /nfs/dbraw/zinc/04/88/66/188048866.db2.gz BSFREDOWQRJWKB-UHFFFAOYSA-N 1 0 249.314 1.415 50 30 BDEARO CO[C@H](C)CNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000189388570 353296336 /nfs/dbraw/zinc/29/63/36/353296336.db2.gz HBKKZXTZGJWMFQ-NXEZZACHSA-N 1 0 213.325 1.068 50 30 BDEARO CC(=NNC(N)=[NH2+])c1cccc(Cl)c1 ZINC000252447485 363252250 /nfs/dbraw/zinc/25/22/50/363252250.db2.gz KZWOILLLEJJMPT-UHFFFAOYSA-N 1 0 210.668 1.547 50 30 BDEARO N#Cc1ccc(OCC[NH+]2CCC(O)CC2)cc1 ZINC000015306931 181127378 /nfs/dbraw/zinc/12/73/78/181127378.db2.gz SZOCTBJNMJNHNL-UHFFFAOYSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1cccnc1N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065405313 181152193 /nfs/dbraw/zinc/15/21/93/181152193.db2.gz AMZVDPLQGNRKEI-NEPJUHHUSA-N 1 0 228.299 1.284 50 30 BDEARO N#Cc1ccnc(N2CCC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000032565501 181155375 /nfs/dbraw/zinc/15/53/75/181155375.db2.gz RMWLURFRWPSNDG-CYBMUJFWSA-N 1 0 242.326 1.628 50 30 BDEARO CCNC(NCc1ccccc1C)=[NH+]C ZINC000095959826 538610913 /nfs/dbraw/zinc/61/09/13/538610913.db2.gz BGLDKTCKVCNWMR-UHFFFAOYSA-N 1 0 205.305 1.680 50 30 BDEARO NC(=[NH2+])NN=Cc1cccc2ccccc12 ZINC000013468083 181322467 /nfs/dbraw/zinc/32/24/67/181322467.db2.gz NVHWNXLYJMDMAD-NVNXTCNLSA-N 1 0 212.256 1.447 50 30 BDEARO CC[C@@H](C)NC(NCCc1ccccn1)=[NH+]C ZINC000065502949 361582130 /nfs/dbraw/zinc/58/21/30/361582130.db2.gz XBIMSKZKYRJAPR-LLVKDONJSA-N 1 0 234.347 1.588 50 30 BDEARO C[C@H]1CCCC[C@H]1OCCNC(=[NH2+])N(C)C ZINC000170904118 364662630 /nfs/dbraw/zinc/66/26/30/364662630.db2.gz BTNKPRZCIBGUJB-WDEREUQCSA-N 1 0 227.352 1.458 50 30 BDEARO CC(=O)C[n+]1cccc(Br)c1 ZINC000001663927 368677376 /nfs/dbraw/zinc/67/73/76/368677376.db2.gz RVYZQQAYXVGSHJ-UHFFFAOYSA-N 1 0 215.070 1.326 50 30 BDEARO N#Cc1cccc(C[N@H+]2CCC[C@H](O)C2)c1 ZINC000020941468 371354338 /nfs/dbraw/zinc/35/43/38/371354338.db2.gz XFVBBBVYPFNPMF-ZDUSSCGKSA-N 1 0 216.284 1.515 50 30 BDEARO OC1(C#CC[NH+]2CCCC2)CCCCC1 ZINC000000274361 183014934 /nfs/dbraw/zinc/01/49/34/183014934.db2.gz KGFWEMXZEJKCKM-UHFFFAOYSA-N 1 0 207.317 1.781 50 30 BDEARO CCC[NH+]1CCC(N(C)CCC#N)CC1 ZINC000071892985 169186434 /nfs/dbraw/zinc/18/64/34/169186434.db2.gz OXJNDVYKIGUDDR-UHFFFAOYSA-N 1 0 209.337 1.706 50 30 BDEARO C[NH+]=C(NCc1ccccc1)NC1CC1 ZINC000072270947 384204588 /nfs/dbraw/zinc/20/45/88/384204588.db2.gz HZDILXRGSWNGFE-UHFFFAOYSA-N 1 0 203.289 1.514 50 30 BDEARO CC(C)C[C@](C)([NH2+]CCCCC#N)C(N)=O ZINC000071920946 384200055 /nfs/dbraw/zinc/20/00/55/384200055.db2.gz ZJRZCKRRFDLNCI-LBPRGKRZSA-N 1 0 225.336 1.560 50 30 BDEARO C=CCSCCNC(=[NH2+])NCC(C)C ZINC000072272543 384935722 /nfs/dbraw/zinc/93/57/22/384935722.db2.gz FPISKQZHPDJISK-UHFFFAOYSA-N 1 0 215.366 1.466 50 30 BDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000020271005 384994061 /nfs/dbraw/zinc/99/40/61/384994061.db2.gz CNXQNTDKFOACKP-NSHDSACASA-N 1 0 230.267 1.094 50 30 BDEARO C=CCOC(=O)C[n+]1csc2ccccc21 ZINC000005495011 385032334 /nfs/dbraw/zinc/03/23/34/385032334.db2.gz IBJZUIQQAURDMV-UHFFFAOYSA-N 1 0 234.300 1.918 50 30 BDEARO CC#CC[C@H](CO)[NH2+]Cc1ccoc1C ZINC000585118193 385095066 /nfs/dbraw/zinc/09/50/66/385095066.db2.gz GGNWRUJWPRWPLK-GFCCVEGCSA-N 1 0 207.273 1.452 50 30 BDEARO CC#CCN1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000159483717 385625166 /nfs/dbraw/zinc/62/51/66/385625166.db2.gz JIUBBLQBVVQMRZ-CQSZACIVSA-N 1 0 242.322 1.573 50 30 BDEARO C[N@H+](CC#CC(C)(C)O)Cc1ccccc1 ZINC000055502024 386174366 /nfs/dbraw/zinc/17/43/66/386174366.db2.gz OGZLCDOCGKKCDE-UHFFFAOYSA-N 1 0 217.312 1.893 50 30 BDEARO O=CC1CC[NH+](Cc2cccnc2)CC1 ZINC000012370849 386410486 /nfs/dbraw/zinc/41/04/86/386410486.db2.gz YRGNXJYVZPMIDV-UHFFFAOYSA-N 1 0 204.273 1.493 50 30 BDEARO Cc1c(C[NH2+]CC[C@H]2CCCO2)cc(C#N)n1C ZINC000075762460 387325596 /nfs/dbraw/zinc/32/55/96/387325596.db2.gz RKCXZSSDUVINRD-CQSZACIVSA-N 1 0 247.342 1.864 50 30 BDEARO Cn1cc([C@H]2CCCN2CCC#N)cn1 ZINC000071797358 388446689 /nfs/dbraw/zinc/44/66/89/388446689.db2.gz UNTHIEDEIKRCDQ-LLVKDONJSA-N 1 0 204.277 1.471 50 30 BDEARO C#CC[N@H+]1CCN(C)c2ccccc2C1 ZINC000069090960 388412495 /nfs/dbraw/zinc/41/24/95/388412495.db2.gz FDROFLPWFFOTDD-UHFFFAOYSA-N 1 0 200.285 1.572 50 30 BDEARO CCCCNC(NCc1ccccn1)=[NH+]C ZINC000069514254 388418538 /nfs/dbraw/zinc/41/85/38/388418538.db2.gz NRMZNEGTUGAQBQ-UHFFFAOYSA-N 1 0 220.320 1.547 50 30 BDEARO C=CCOCC[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000096002129 388801173 /nfs/dbraw/zinc/80/11/73/388801173.db2.gz RMDIUHJQSXERMW-UHFFFAOYSA-N 1 0 249.310 1.750 50 30 BDEARO C[N@H+](C[C@H](C#N)CCC#N)C[C@@H]1CCCOC1 ZINC000095395985 388765605 /nfs/dbraw/zinc/76/56/05/388765605.db2.gz GCJUYTIZMUKGJK-STQMWFEESA-N 1 0 235.331 1.788 50 30 BDEARO CC[NH+](CC)CCCn1cnc(C#N)c1C#N ZINC000194559808 388820134 /nfs/dbraw/zinc/82/01/34/388820134.db2.gz CFFXCAMZOZKLLT-UHFFFAOYSA-N 1 0 231.303 1.358 50 30 BDEARO N#Cc1ccc(N2CC[NH2+]CC2)c(Cl)c1 ZINC000062790333 132388845 /nfs/dbraw/zinc/38/88/45/132388845.db2.gz MXPSPUJYQPNITO-UHFFFAOYSA-N 1 0 221.691 1.621 50 30 BDEARO C#CC(C)(C)[NH+]1CCC(OC(C)=O)CC1 ZINC000019536215 166111955 /nfs/dbraw/zinc/11/19/55/166111955.db2.gz MTRLKJQWKJAYOV-UHFFFAOYSA-N 1 0 209.289 1.426 50 30 BDEARO CNC(NCC(C)(C)c1ccc(OC)cc1)=[NH+]C ZINC000076105406 410055298 /nfs/dbraw/zinc/05/52/98/410055298.db2.gz QYTHIDZZCATUHT-UHFFFAOYSA-N 1 0 249.358 1.768 50 30 BDEARO C#CC[NH2+]C[C@@H](O)COc1ccc(OCC)cc1 ZINC000025784330 166186916 /nfs/dbraw/zinc/18/69/16/166186916.db2.gz CTZUGUPEEQCZEH-GFCCVEGCSA-N 1 0 249.310 1.048 50 30 BDEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]1C(C)(C)O ZINC000096486811 166297733 /nfs/dbraw/zinc/29/77/33/166297733.db2.gz ZQPBUUQXJBQKMX-VXGBXAGGSA-N 1 0 227.348 1.549 50 30 BDEARO C=CCN(CCc1ccccc1)C(=O)[C@H](C)[NH3+] ZINC000155689593 166344496 /nfs/dbraw/zinc/34/44/96/166344496.db2.gz AYNOABZAJFZPOB-LBPRGKRZSA-N 1 0 232.327 1.591 50 30 BDEARO C=CC[NH+]1CCC(NC(=O)C(C)C)CC1 ZINC000061022049 166352258 /nfs/dbraw/zinc/35/22/58/166352258.db2.gz ZYIQDGKGIMDOBP-UHFFFAOYSA-N 1 0 210.321 1.409 50 30 BDEARO C=CC[N@@H+]1CCc2nc(N)sc2CC1 ZINC000000006644 166359119 /nfs/dbraw/zinc/35/91/19/166359119.db2.gz DHSSDEDRBUKTQY-UHFFFAOYSA-N 1 0 209.318 1.312 50 30 in-man BDEARO C=CC[NH2+]CC#CCOc1ccc(OC)cc1 ZINC000002838856 166399087 /nfs/dbraw/zinc/39/90/87/166399087.db2.gz OUSAHEPVKKNBKX-UHFFFAOYSA-N 1 0 231.295 1.853 50 30 BDEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCSC ZINC000012279301 166399615 /nfs/dbraw/zinc/39/96/15/166399615.db2.gz ZVRTZSIFGNKHMJ-NSHDSACASA-N 1 0 242.388 1.506 50 30 BDEARO CC(C)[N@@H+]1CCc2c(C#N)c(N)sc2C1 ZINC000000049943 167028773 /nfs/dbraw/zinc/02/87/73/167028773.db2.gz GRVDEWDYQKUPSB-UHFFFAOYSA-N 1 0 221.329 1.968 50 30 aggregator BDEARO CCNC(NCc1csc(C)n1)=[NH+]CC ZINC000058157791 411314810 /nfs/dbraw/zinc/31/48/10/411314810.db2.gz SLLZDXFHNAGWGX-UHFFFAOYSA-N 1 0 226.349 1.527 50 30 BDEARO CC[NH2+]CC(=O)Nc1nnc(-c2ccccc2)o1 ZINC000025435799 170107062 /nfs/dbraw/zinc/10/70/62/170107062.db2.gz UAYRFJVFUHINHU-UHFFFAOYSA-N 1 0 246.270 1.934 50 30 BDEARO CCOC(=O)CCOCC#CC[NH+](CC)CC ZINC000002945756 170210251 /nfs/dbraw/zinc/21/02/51/170210251.db2.gz LISZXLUUYPIQFL-UHFFFAOYSA-N 1 0 241.331 1.301 50 30 BDEARO CCOC(=O)C[n+]1cccc2cc(OC)ccc21 ZINC000002565904 170234469 /nfs/dbraw/zinc/23/44/69/170234469.db2.gz HEYSKURSHFYAMR-UHFFFAOYSA-N 1 0 246.286 1.699 50 30 in-vitro BDEARO C[NH+]1CCN(CC#Cc2ccccc2)CC1 ZINC000020386702 173077446 /nfs/dbraw/zinc/07/74/46/173077446.db2.gz SEHOJJSPTBKDPV-UHFFFAOYSA-N 1 0 214.312 1.286 50 30 BDEARO C[N@@H+]1CCc2c(C#N)c(S)[nH]c(=S)c2C1 ZINC000019873875 173167795 /nfs/dbraw/zinc/16/77/95/173167795.db2.gz DNJQXLJIDZTGQO-UHFFFAOYSA-N 1 0 237.353 1.892 50 30 BDEARO CNC(NCCCc1c(C)noc1C)=[NH+]C ZINC000095964574 173211272 /nfs/dbraw/zinc/21/12/72/173211272.db2.gz BAXZBFUMXSVZDA-UHFFFAOYSA-N 1 0 224.308 1.019 50 30 BDEARO COCCNC(=[NH2+])NCCCc1ccccc1 ZINC000195529766 174303217 /nfs/dbraw/zinc/30/32/17/174303217.db2.gz NKJOFSNBDLOQLT-UHFFFAOYSA-N 1 0 235.331 1.170 50 30 BDEARO COc1ccc(NC(=[NH2+])NC[C@H]2CCCO2)cc1 ZINC000225544527 175138238 /nfs/dbraw/zinc/13/82/38/175138238.db2.gz QQNUYTMABPRHTQ-GFCCVEGCSA-N 1 0 249.314 1.601 50 30 BDEARO COc1ccccc1/C=C/C=[NH+]/n1cnnc1 ZINC000001740456 175313940 /nfs/dbraw/zinc/31/39/40/175313940.db2.gz YRBSRMZUFKCQFY-PXNAYESVSA-N 1 0 228.255 1.834 50 30 BDEARO C[C@@H]1OCC[C@@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000090107663 176472815 /nfs/dbraw/zinc/47/28/15/176472815.db2.gz WTDSKXBKXRGOMX-FZMZJTMJSA-N 1 0 246.310 1.704 50 30 BDEARO C[C@H]([NH2+]CC(C)(C)C(N)=O)c1ccc(C#N)cc1 ZINC000195558810 176834105 /nfs/dbraw/zinc/83/41/05/176834105.db2.gz XTCHXWGHCKAIAE-JTQLQIEISA-N 1 0 245.326 1.720 50 30 BDEARO Cc1c(C)n(CC[NH+]2CCCC2)c(N)c1C#N ZINC000012372544 177556588 /nfs/dbraw/zinc/55/65/88/177556588.db2.gz LISWAABGQBQARH-UHFFFAOYSA-N 1 0 232.331 1.655 50 30 BDEARO Cc1c(C[NH2+]CC[C@@H]2CCCO2)cc(C#N)n1C ZINC000075762457 177591077 /nfs/dbraw/zinc/59/10/77/177591077.db2.gz RKCXZSSDUVINRD-AWEZNQCLSA-N 1 0 247.342 1.864 50 30 BDEARO CC#CC[NH2+]C1(C(=O)NCC2CC2)CCCC1 ZINC000084670777 488079281 /nfs/dbraw/zinc/07/92/81/488079281.db2.gz PIFXMRYGQADRLQ-UHFFFAOYSA-N 1 0 234.343 1.438 50 30 BDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCCC1 ZINC000012421409 518357116 /nfs/dbraw/zinc/35/71/16/518357116.db2.gz HPMKZAIQFDBENL-CHWSQXEVSA-N 1 0 225.332 1.262 50 30 BDEARO CCNC(NC[C@H]1CCC(C)(C)O1)=[NH+]CC ZINC000186023862 520204240 /nfs/dbraw/zinc/20/42/40/520204240.db2.gz XQWVDTUFQWOUHN-SNVBAGLBSA-N 1 0 227.352 1.519 50 30 BDEARO CCN(CCCNC(=[NH2+])N(C)C)c1ccccc1 ZINC000170908671 520996546 /nfs/dbraw/zinc/99/65/46/520996546.db2.gz AQGBNCYKMZQSTO-UHFFFAOYSA-N 1 0 248.374 1.779 50 30 BDEARO CCOC(=O)[C@]1(C)O[C@]12C[C@@H](C)[N@H+](C)C[C@H]2C ZINC000245311350 521352969 /nfs/dbraw/zinc/35/29/69/521352969.db2.gz NUSPFIPXZQKSOH-AAXDQBDMSA-N 1 0 241.331 1.437 50 30 BDEARO C[N@H+](C[C@@H](C#N)CCC#N)C[C@H]1CCCOC1 ZINC000246527560 523008749 /nfs/dbraw/zinc/00/87/49/523008749.db2.gz GCJUYTIZMUKGJK-CHWSQXEVSA-N 1 0 235.331 1.788 50 30 BDEARO CO[C@@H](C)CNC(=[NH2+])NC1CCCCCC1 ZINC000189390703 523362174 /nfs/dbraw/zinc/36/21/74/523362174.db2.gz HYCDTCUILPRQBK-JTQLQIEISA-N 1 0 227.352 1.648 50 30 BDEARO COc1ccc(NC(=[NH2+])NC[C@@H](C)OC)cc1 ZINC000189389381 524379810 /nfs/dbraw/zinc/37/98/10/524379810.db2.gz KTMLHMLZGXWYQC-SECBINFHSA-N 1 0 237.303 1.457 50 30 BDEARO C=CCNC(NCCc1ccc(O)cc1)=[NH+]CC ZINC000078752029 641950600 /nfs/dbraw/zinc/95/06/00/641950600.db2.gz HCJXGYURSLUEQH-UHFFFAOYSA-N 1 0 247.342 1.676 50 30 BDEARO N#CCCCC[N@H+]1CC[C@](O)(C(F)(F)F)C1 ZINC000097227400 187327658 /nfs/dbraw/zinc/32/76/58/187327658.db2.gz ZGGIMMGYMFKJIZ-SECBINFHSA-N 1 0 236.237 1.679 50 30 BDEARO C=CCO[C@H]1CC[N@@H+](Cc2cccn2C)C1 ZINC000097108605 398238048 /nfs/dbraw/zinc/23/80/48/398238048.db2.gz PPWDKOAXWOZGTE-ZDUSSCGKSA-N 1 0 220.316 1.802 50 30 BDEARO N#Cc1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001666164 342707655 /nfs/dbraw/zinc/70/76/55/342707655.db2.gz YHACZTATVNMHAB-UHFFFAOYSA-N 1 0 241.245 1.868 50 30 BDEARO CCCCCCCCS(=O)(=O)CC[NH3+] ZINC000002865194 342727484 /nfs/dbraw/zinc/72/74/84/342727484.db2.gz DILGKNOZPAWKCO-UHFFFAOYSA-N 1 0 221.366 1.720 50 30 BDEARO CC[C@H](CC#N)NC(=O)c1ccn2c[nH+]cc2c1 ZINC000097377478 342792558 /nfs/dbraw/zinc/79/25/58/342792558.db2.gz JMJBZSMGOPBWNM-LLVKDONJSA-N 1 0 242.282 1.756 50 30 BDEARO C#CCN1CC[N@H+](CC#C)C2(CCCCC2)C1 ZINC000170652160 187227463 /nfs/dbraw/zinc/22/74/63/187227463.db2.gz VKRJDFOBKUJOEK-UHFFFAOYSA-N 1 0 230.355 1.573 50 30 BDEARO C=C(C)CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069630298 187277076 /nfs/dbraw/zinc/27/70/76/187277076.db2.gz CQVLGVCGQSTRJP-ZDUSSCGKSA-N 1 0 240.391 1.587 50 30 BDEARO C#CCNC(=O)[C@@H](c1ccccc1)[NH+](CC)CC ZINC000069808871 187279094 /nfs/dbraw/zinc/27/90/94/187279094.db2.gz BJDVLLZQMQKBAI-CQSZACIVSA-N 1 0 244.338 1.819 50 30 BDEARO C[NH+]=C(NCCOC)NCCc1cccs1 ZINC000072271822 344103376 /nfs/dbraw/zinc/10/33/76/344103376.db2.gz BPUMQNUOQREYJX-UHFFFAOYSA-N 1 0 241.360 1.102 50 30 BDEARO C=CC[C@]1(CO)CCC[N@@H+](CCOCC)C1 ZINC000091877055 187287242 /nfs/dbraw/zinc/28/72/42/187287242.db2.gz JFAXYMZHQOSSBR-ZDUSSCGKSA-N 1 0 227.348 1.674 50 30 BDEARO CO[C@@H]1C[NH+](Cc2ccc(C#N)cc2)C[C@H]1OC ZINC000234868817 344403750 /nfs/dbraw/zinc/40/37/50/344403750.db2.gz DTMHAIYJMLKPLJ-ZIAGYGMSSA-N 1 0 246.310 1.404 50 30 BDEARO C=COC(=O)C[n+]1csc2ccccc21 ZINC000002865242 187302421 /nfs/dbraw/zinc/30/24/21/187302421.db2.gz PKKMIFQZOUNPBH-UHFFFAOYSA-N 1 0 220.273 1.876 50 30 BDEARO C[NH+]=C(NCc1ccccc1)NC(C)C ZINC000072283256 537902791 /nfs/dbraw/zinc/90/27/91/537902791.db2.gz MJZLBHXCYOJCKQ-UHFFFAOYSA-N 1 0 205.305 1.760 50 30 BDEARO CNC(=[NH2+])NCC1(c2ccc(F)cc2)CC1 ZINC000095958193 345686981 /nfs/dbraw/zinc/68/69/81/345686981.db2.gz IHHXPJIJNMAJRX-UHFFFAOYSA-N 1 0 221.279 1.391 50 30 BDEARO C=CCCCCC[N@@H+]1CCCNC(=O)[C@H]1C ZINC000193576517 346186513 /nfs/dbraw/zinc/18/65/13/346186513.db2.gz JXIMWWIFTWRPGK-GFCCVEGCSA-N 1 0 224.348 1.943 50 30 BDEARO C[NH+]=C(NCc1ccccc1)N1CCCC1 ZINC000072270946 537964673 /nfs/dbraw/zinc/96/46/73/537964673.db2.gz JGTNILKJHJDRAY-UHFFFAOYSA-N 1 0 217.316 1.858 50 30 BDEARO Cc1cccc(C)c1NC(=O)C[n+]1ccn(C)c1 ZINC000005883188 179040338 /nfs/dbraw/zinc/04/03/38/179040338.db2.gz CZHSEWISTFECCI-UHFFFAOYSA-O 1 0 244.318 1.568 50 30 BDEARO CN(C[C@@H]1CCC[N@@H+]1C)c1cc(C#N)ccn1 ZINC000092631225 347211790 /nfs/dbraw/zinc/21/17/90/347211790.db2.gz WDUGFUFTFWFKRD-LBPRGKRZSA-N 1 0 230.315 1.484 50 30 BDEARO C=CCCO[C@H](C)C(=O)NC[C@@H]1CC[N@H+](C)C1 ZINC000065577224 166274455 /nfs/dbraw/zinc/27/44/55/166274455.db2.gz DPWFORJAYWJHCM-NEPJUHHUSA-N 1 0 240.347 1.036 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1cccc(C#N)c1 ZINC000089939288 362969972 /nfs/dbraw/zinc/96/99/72/362969972.db2.gz UIHHHLXPRKELDG-LBPRGKRZSA-N 1 0 229.327 1.694 50 30 BDEARO CC#CC[NH+]1CCC(O[C@@H]2CCOC2)CC1 ZINC000096452064 188016840 /nfs/dbraw/zinc/01/68/40/188016840.db2.gz XYXMHCYOEUDADH-CYBMUJFWSA-N 1 0 223.316 1.280 50 30 BDEARO C#CCNC(=O)C[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000216282540 538113668 /nfs/dbraw/zinc/11/36/68/538113668.db2.gz BSQWOAIKHSTTBD-CHWSQXEVSA-N 1 0 234.343 1.390 50 30 BDEARO N#Cc1ccc(C[N@H+]2CCC[C@H]2CO)cc1 ZINC000042432816 181103942 /nfs/dbraw/zinc/10/39/42/181103942.db2.gz WAHSUEOQXAKWGX-ZDUSSCGKSA-N 1 0 216.284 1.515 50 30 BDEARO CC(C)[C@@](C)(O)C#CC[NH+]1CCCCC1 ZINC000000296444 355893311 /nfs/dbraw/zinc/89/33/11/355893311.db2.gz QYXAYOSPKSMIHM-ZDUSSCGKSA-N 1 0 209.333 1.883 50 30 BDEARO CC[N@@H+]1CCCC[C@@H]1CNc1cncc(C#N)n1 ZINC000420604029 192248560 /nfs/dbraw/zinc/24/85/60/192248560.db2.gz RHPKXFJAUWUDCF-GFCCVEGCSA-N 1 0 245.330 1.635 50 30 BDEARO C[NH+]=C(NCc1cccc(F)c1)N1CCCC1 ZINC000084136322 538527705 /nfs/dbraw/zinc/52/77/05/538527705.db2.gz QKGNCJKYSURPBS-UHFFFAOYSA-N 1 0 235.306 1.997 50 30 BDEARO CN(C)C(=[NH2+])N[C@@H]1C[C@@H]1c1ccccc1 ZINC000095948314 538608882 /nfs/dbraw/zinc/60/88/82/538608882.db2.gz FJCIJBLWRJFEIN-GHMZBOCLSA-N 1 0 203.289 1.419 50 30 BDEARO CCOc1ccccc1CNC(=[NH2+])N1CCCC1 ZINC000075127456 356858827 /nfs/dbraw/zinc/85/88/27/356858827.db2.gz OWPLGFPROBPLES-UHFFFAOYSA-N 1 0 247.342 1.996 50 30 BDEARO Cc1ccc[n+](CC(=O)Nc2ccccc2)c1 ZINC000001885711 359004536 /nfs/dbraw/zinc/00/45/36/359004536.db2.gz BYXDDCCLHBPJLG-UHFFFAOYSA-O 1 0 227.287 1.921 50 30 BDEARO C[C@H]1CCCC[C@@H]1OCCNC(=[NH2+])N(C)C ZINC000170904114 364662677 /nfs/dbraw/zinc/66/26/77/364662677.db2.gz BTNKPRZCIBGUJB-QWRGUYRKSA-N 1 0 227.352 1.458 50 30 BDEARO NC(=[NH2+])NN=Cc1cccc(Cl)c1Cl ZINC000008616049 372809528 /nfs/dbraw/zinc/80/95/28/372809528.db2.gz WLTSTDGGFCQWTK-UHFFFAOYSA-N 1 0 231.086 1.810 50 30 BDEARO C[C@@H]([NH2+]CCCC#N)[C@@H](C)n1cccn1 ZINC000071882135 383993829 /nfs/dbraw/zinc/99/38/29/383993829.db2.gz RAXAIAMXDSNFSY-GHMZBOCLSA-N 1 0 206.293 1.726 50 30 BDEARO Cc1ccc(C)[n+](CC(=O)N2CCCCC2)c1 ZINC000002071933 383949921 /nfs/dbraw/zinc/94/99/21/383949921.db2.gz CEDAGVPPIIORDL-UHFFFAOYSA-N 1 0 233.335 1.603 50 30 BDEARO C[C@@H](NC[C@H](O)C[NH+](C)C)c1cccc(C#N)c1 ZINC000097034514 384293730 /nfs/dbraw/zinc/29/37/30/384293730.db2.gz IIRPFEJBJOXGEY-RISCZKNCSA-N 1 0 247.342 1.131 50 30 BDEARO N#Cc1cccc(C[NH2+]CCC2CC(O)C2)c1 ZINC000432361603 384661838 /nfs/dbraw/zinc/66/18/38/384661838.db2.gz DLMKYIXTWNFTMG-UHFFFAOYSA-N 1 0 230.311 1.809 50 30 BDEARO CNC(NCCCOCc1ccccc1)=[NH+]C ZINC000058246709 384991632 /nfs/dbraw/zinc/99/16/32/384991632.db2.gz LQOXQAZSGKHJHE-UHFFFAOYSA-N 1 0 235.331 1.388 50 30 BDEARO [NH2+]=C(NCc1ccc(Cl)cc1)NC1CC1 ZINC000052040613 385621358 /nfs/dbraw/zinc/62/13/58/385621358.db2.gz AGNHMJBQTQMLLK-UHFFFAOYSA-N 1 0 223.707 1.907 50 30 BDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002727715 385839296 /nfs/dbraw/zinc/83/92/96/385839296.db2.gz HMHQPIZMQKMLPS-LLVKDONJSA-N 1 0 248.257 1.233 50 30 BDEARO C[NH+](C)C1(C)CCN(c2ccc(C#N)cn2)CC1 ZINC000585132804 386681153 /nfs/dbraw/zinc/68/11/53/386681153.db2.gz WRRWEGDILMFDQN-UHFFFAOYSA-N 1 0 244.342 1.874 50 30 BDEARO C[C@H](O)C[N@@H+]1CCN(CCCCC#N)C[C@@H]1C ZINC000229375422 387168343 /nfs/dbraw/zinc/16/83/43/387168343.db2.gz LHPOTDQCWFJUFP-STQMWFEESA-N 1 0 239.363 1.067 50 30 BDEARO C[N@@H+](CC#C[C@@]1(C)CCCC(C)(C)O1)CCO ZINC000006668852 387597095 /nfs/dbraw/zinc/59/70/95/387597095.db2.gz UODPBRNHUPVTLY-CQSZACIVSA-N 1 0 239.359 1.652 50 30 BDEARO CCOCC[NH2+]Cc1cccc(C#N)c1 ZINC000036228739 387884388 /nfs/dbraw/zinc/88/43/88/387884388.db2.gz PKLHPERJDOITMK-UHFFFAOYSA-N 1 0 204.273 1.684 50 30 BDEARO CC[N@@H+]1CCCN(c2ccc(C#N)nc2)CC1 ZINC000195535302 388478304 /nfs/dbraw/zinc/47/83/04/388478304.db2.gz BVBIMMRRZAFASW-UHFFFAOYSA-N 1 0 230.315 1.485 50 30 BDEARO N#CCN1CCC[C@H]([NH+]2CCCCC2)C1 ZINC000069623935 388423490 /nfs/dbraw/zinc/42/34/90/388423490.db2.gz LJYZBARHYKHDLZ-LBPRGKRZSA-N 1 0 207.321 1.460 50 30 BDEARO C[NH+](C)CCCOc1cccc(C#N)c1 ZINC000011863856 388710157 /nfs/dbraw/zinc/71/01/57/388710157.db2.gz GXMUQXKOVKMYIO-UHFFFAOYSA-N 1 0 204.273 1.889 50 30 BDEARO CCNC(NC[C@@]1(C)CCCS1)=[NH+]CC ZINC000097227744 388835609 /nfs/dbraw/zinc/83/56/09/388835609.db2.gz VIMBKUHTMFPBJO-LLVKDONJSA-N 1 0 229.393 1.847 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000195546612 166303753 /nfs/dbraw/zinc/30/37/53/166303753.db2.gz JZDDUWCUHABRTD-UPJWGTAASA-N 1 0 227.348 1.406 50 30 BDEARO C=CCN(CC=C)C(=O)C1CC[NH2+]CC1 ZINC000004298665 166325477 /nfs/dbraw/zinc/32/54/77/166325477.db2.gz VDFVOPMRUCFHEK-UHFFFAOYSA-N 1 0 208.305 1.187 50 30 BDEARO C=CCN(CCc1ccccc1)C(=O)[C@@H](C)[NH3+] ZINC000155689721 166343994 /nfs/dbraw/zinc/34/39/94/166343994.db2.gz AYNOABZAJFZPOB-GFCCVEGCSA-N 1 0 232.327 1.591 50 30 BDEARO CCOC(=O)C[n+]1c2c(ccc1C)CCC2 ZINC000004671215 170234573 /nfs/dbraw/zinc/23/45/73/170234573.db2.gz RQBQSJJITDZPIH-UHFFFAOYSA-N 1 0 220.292 1.334 50 30 BDEARO CCn1c(N)[n+](CC(C)=O)c2ccccc21 ZINC000003121435 172146210 /nfs/dbraw/zinc/14/62/10/172146210.db2.gz IHRHPTWCZICKSW-UHFFFAOYSA-O 1 0 218.280 1.120 50 30 BDEARO CCn1c[n+](CC(=O)c2ccccc2)cn1 ZINC000001808200 172149087 /nfs/dbraw/zinc/14/90/87/172149087.db2.gz ZIDPKSKTDPJJAJ-UHFFFAOYSA-N 1 0 216.264 1.073 50 30 BDEARO CN(C)C(=[NH2+])NC[C@@H]1CCCCS1 ZINC000097371839 172349512 /nfs/dbraw/zinc/34/95/12/172349512.db2.gz BHMBELQFMGSEIF-QMMMGPOBSA-N 1 0 201.339 1.148 50 30 BDEARO C[NH2+]C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000071143463 173369463 /nfs/dbraw/zinc/36/94/63/173369463.db2.gz JOFMEZDHZJSFQH-LBPRGKRZSA-N 1 0 243.310 1.240 50 30 BDEARO COc1ccc(CC[NH2+]CCC#N)cc1OC ZINC000002577763 175091503 /nfs/dbraw/zinc/09/15/03/175091503.db2.gz ADBWWKCONMODJQ-UHFFFAOYSA-N 1 0 234.299 1.750 50 30 BDEARO C[C@@H]1CCC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000007016211 176096217 /nfs/dbraw/zinc/09/62/17/176096217.db2.gz NRNMEMRVIBJUGY-RISCZKNCSA-N 1 0 249.358 1.527 50 30 BDEARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)c1ccc(C#N)cc1 ZINC000131646339 176371878 /nfs/dbraw/zinc/37/18/78/176371878.db2.gz ZNFFCOQGIYBELZ-MFKMUULPSA-N 1 0 243.310 1.510 50 30 BDEARO C[C@H](O)[C@@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097162233 177008229 /nfs/dbraw/zinc/00/82/29/177008229.db2.gz WALFROYUPFTHQU-WDEREUQCSA-N 1 0 234.299 1.744 50 30 BDEARO C[NH+]1CCC(Oc2cc(C#N)ccn2)CC1 ZINC000041018729 487648548 /nfs/dbraw/zinc/64/85/48/487648548.db2.gz DSBOVWOFKSMUOP-UHFFFAOYSA-N 1 0 217.272 1.426 50 30 BDEARO CC[N@@H+]1C[C@H](Nc2ncccc2C#N)[C@@H](OC)C1 ZINC000534650431 323157514 /nfs/dbraw/zinc/15/75/14/323157514.db2.gz FOCGNJUEQBOPEU-RYUDHWBXSA-N 1 0 246.314 1.084 50 30 BDEARO CC#CC(=O)N[C@@H]1CC[N@H+](C)[C@H]1c1ccccc1 ZINC000283308031 488177854 /nfs/dbraw/zinc/17/78/54/488177854.db2.gz UWKYDOSYHLEBGD-HIFRSBDPSA-N 1 0 242.322 1.571 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@H]1C)N(C)CCOCC1CC1 ZINC000095975806 518570409 /nfs/dbraw/zinc/57/04/09/518570409.db2.gz BDHJJMWVWTXONV-ZYHUDNBSSA-N 1 0 239.363 1.329 50 30 BDEARO CNC(NCc1ccc(OCC2CC2)nc1)=[NH+]C ZINC000058245906 518570950 /nfs/dbraw/zinc/57/09/50/518570950.db2.gz YEOIQUARPCGMIO-UHFFFAOYSA-N 1 0 248.330 1.165 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C2CC2)C1 ZINC000328588831 518728392 /nfs/dbraw/zinc/72/83/92/518728392.db2.gz RFQHJDSIHSMIEA-KWCYVHTRSA-N 1 0 239.359 1.813 50 30 BDEARO CN1CCC[C@@H]1C[NH2+]Cc1cccc(C#N)c1 ZINC000221147786 523825198 /nfs/dbraw/zinc/82/51/98/523825198.db2.gz CRONDXDDHXVCBT-CQSZACIVSA-N 1 0 229.327 1.742 50 30 BDEARO C[C@@H]1CCCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000242273804 524097687 /nfs/dbraw/zinc/09/76/87/524097687.db2.gz YFYWPGZJCQBLLV-BXUZGUMPSA-N 1 0 249.358 1.669 50 30 BDEARO Cc1c(C[NH2+][C@@H](C)[C@@H]2CCCO2)cc(C#N)n1C ZINC000078912184 525727786 /nfs/dbraw/zinc/72/77/86/525727786.db2.gz AXKURZMFAQQWGB-HZMBPMFUSA-N 1 0 247.342 1.862 50 30 BDEARO CC(C)NC(=[NH2+])NCc1nc2ccccc2n1C ZINC000097001201 631365111 /nfs/dbraw/zinc/36/51/11/631365111.db2.gz WEIVBXXALRWOAX-UHFFFAOYSA-N 1 0 245.330 1.386 50 30 BDEARO C=CC[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1 ZINC000004964897 635171654 /nfs/dbraw/zinc/17/16/54/635171654.db2.gz JTFITJUNSSBSEH-GWCFXTLKSA-N 1 0 219.284 1.991 50 30 BDEARO N#Cc1cccnc1N1CC([NH2+]C2CCC2)C1 ZINC000952995774 644452531 /nfs/dbraw/zinc/45/25/31/644452531.db2.gz YHVOZHATDRGIKC-UHFFFAOYSA-N 1 0 228.299 1.284 50 30 BDEARO N#Cc1cccc(C[N@H+]2CC3CC2(CO)C3)c1 ZINC000585094437 972134060 /nfs/dbraw/zinc/13/40/60/972134060.db2.gz DAURFFFQKSKTKS-UHFFFAOYSA-N 1 0 228.295 1.515 50 30 BDEARO N#Cc1cccc(C[NH2+][C@H]2CCCN(O)C2=O)c1 ZINC000585117005 972147471 /nfs/dbraw/zinc/14/74/71/972147471.db2.gz ORKMQWFPLKCRGM-LBPRGKRZSA-N 1 0 245.282 1.028 50 30 BDEARO CCC#CC[N@@H+]1CCC[C@H](CCCO)C1 ZINC000828748571 965528453 /nfs/dbraw/zinc/52/84/53/965528453.db2.gz MAYKRTNQGCFLFP-CYBMUJFWSA-N 1 0 209.333 1.884 50 30 BDEARO C=CCn1cc(C[N@@H+](C)CC2(C)COC2)cn1 ZINC000820505289 968475981 /nfs/dbraw/zinc/47/59/81/968475981.db2.gz NONIVESJLCTUEJ-UHFFFAOYSA-N 1 0 235.331 1.537 50 30 BDEARO C[N@@H+]1CCCC[C@@H]1CCn1cnc(C#N)n1 ZINC000219668216 259303516 /nfs/dbraw/zinc/30/35/16/259303516.db2.gz LLUDNRNCAKZIFW-SNVBAGLBSA-N 1 0 219.292 1.024 50 30 BDEARO CCOc1ccc2nc(NC(N)=[NH2+])nc(C)c2c1 ZINC000004008855 342740813 /nfs/dbraw/zinc/74/08/13/342740813.db2.gz JGHODIDPXRXPOY-UHFFFAOYSA-N 1 0 245.286 1.242 50 30 BDEARO C[NH+]1CCC(C#N)(N2CCCCC2)CC1 ZINC000011728782 342842711 /nfs/dbraw/zinc/84/27/11/342842711.db2.gz IDYMFGHEQYDZDU-UHFFFAOYSA-N 1 0 207.321 1.460 50 30 BDEARO CC#CC[N+](C)(C)CC(=O)c1ccccc1 ZINC000001822460 187245297 /nfs/dbraw/zinc/24/52/97/187245297.db2.gz PQUWQHPBDKEYNM-UHFFFAOYSA-N 1 0 216.304 1.969 50 30 BDEARO C[C@@H](C#N)CNC(=[NH2+])NCc1ccccc1 ZINC000072301898 343223351 /nfs/dbraw/zinc/22/33/51/343223351.db2.gz RHRWKJARAZNVNR-JTQLQIEISA-N 1 0 216.288 1.460 50 30 BDEARO C[N@H+](CCc1cnccn1)[C@H]1CC[C@H](C#N)C1 ZINC000293710237 136289659 /nfs/dbraw/zinc/28/96/59/136289659.db2.gz DSAFNPKOMSFBDT-AAEUAGOBSA-N 1 0 230.315 1.643 50 30 BDEARO C=CCNC(N[C@H](C)CC)=[NH+]CC1CC1 ZINC000071804077 343381459 /nfs/dbraw/zinc/38/14/59/343381459.db2.gz ALXKSTMCYSHWKE-SNVBAGLBSA-N 1 0 209.337 1.916 50 30 BDEARO C=C(Cl)C[N@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000069509388 187276555 /nfs/dbraw/zinc/27/65/55/187276555.db2.gz UHSDQSVUZBZLNG-IUCAKERBSA-N 1 0 216.712 1.325 50 30 BDEARO C#CCN1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000051688883 187357629 /nfs/dbraw/zinc/35/76/29/187357629.db2.gz MDXIULSSNRTXRT-CYBMUJFWSA-N 1 0 219.259 1.832 50 30 BDEARO C=C[C@](C)(C#CC[NH+]1CCCCC1)OC(C)=O ZINC000000053238 344101365 /nfs/dbraw/zinc/10/13/65/344101365.db2.gz MOWBFSVWUWWXGP-CQSZACIVSA-N 1 0 235.327 1.984 50 30 BDEARO C[NH+]=C(NCCCF)NCc1c(C)noc1C ZINC000095975115 187289017 /nfs/dbraw/zinc/28/90/17/187289017.db2.gz IQMJQCKCLFLRIX-UHFFFAOYSA-N 1 0 242.298 1.316 50 30 BDEARO C[NH+]=C(NCCc1cccs1)NC(C)C ZINC000072283270 344239863 /nfs/dbraw/zinc/23/98/63/344239863.db2.gz MVFABVSVFRHAPR-UHFFFAOYSA-N 1 0 225.361 1.864 50 30 BDEARO C=C(C)C[N@H+](CCC(=O)OC)C[C@@H]1CCCO1 ZINC000071908323 187359778 /nfs/dbraw/zinc/35/97/78/187359778.db2.gz AWJHXLNBSVVHGA-LBPRGKRZSA-N 1 0 241.331 1.607 50 30 BDEARO CO[C@@H](C)CNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000189388631 345823849 /nfs/dbraw/zinc/82/38/49/345823849.db2.gz HBKKZXTZGJWMFQ-UWVGGRQHSA-N 1 0 213.325 1.068 50 30 BDEARO C#C[C@]1(O)C[C@@H](c2ccccc2)[N@H+](C)C[C@]1(C)O ZINC000033886338 345786766 /nfs/dbraw/zinc/78/67/66/345786766.db2.gz CCFDMNFFOBENMZ-KKUMJFAQSA-N 1 0 245.322 1.179 50 30 BDEARO C=CCCC[N@H+]1CCSC[C@@H]1CC(=O)OC ZINC000089400777 166235241 /nfs/dbraw/zinc/23/52/41/166235241.db2.gz AAVYJQNHWPDFAY-NSHDSACASA-N 1 0 243.372 1.933 50 30 BDEARO C[C@H]1CCCC[C@H]1OCCNC(=[NH2+])NC1CC1 ZINC000195522508 347639647 /nfs/dbraw/zinc/63/96/47/347639647.db2.gz NQBZFQFYXLOXLI-CMPLNLGQSA-N 1 0 239.363 1.648 50 30 BDEARO C=CC[N@H+]1CCSC[C@H]1CC(=O)OC ZINC000089400766 166358068 /nfs/dbraw/zinc/35/80/68/166358068.db2.gz FZIVFNUZTNOOFX-SECBINFHSA-N 1 0 215.318 1.153 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084410 188050812 /nfs/dbraw/zinc/05/08/12/188050812.db2.gz OYUOCBIJPCJSRR-USZNOCQGSA-N 1 0 241.331 1.195 50 30 BDEARO C=CCn1cc(CNCc2nnc(C)o2)c(C)n1 ZINC000055568643 353356698 /nfs/dbraw/zinc/35/66/98/353356698.db2.gz SZOLRHVJMXUPQV-UHFFFAOYSA-N 1 0 247.302 1.359 50 30 BDEARO N#CCC(=O)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000019882879 181033521 /nfs/dbraw/zinc/03/35/21/181033521.db2.gz BZCJHHWXWYAGRN-LBPRGKRZSA-N 1 0 235.331 1.234 50 30 BDEARO N#C[C@H]1CCC[C@H]([NH2+]CCCn2cccn2)C1 ZINC000170081277 181068467 /nfs/dbraw/zinc/06/84/67/181068467.db2.gz LQCWUNMDNCWZAU-STQMWFEESA-N 1 0 232.331 1.945 50 30 BDEARO N#Cc1ccc2[nH]c3c(c2c1)C[C@H]([NH3+])CC3 ZINC000003807662 181131367 /nfs/dbraw/zinc/13/13/67/181131367.db2.gz DDLAOJUFZYVVOR-SECBINFHSA-N 1 0 211.268 1.856 50 30 BDEARO N#Cc1ccccc1CN1CCCC[C@@H]1C(N)=O ZINC000040465849 181146178 /nfs/dbraw/zinc/14/61/78/181146178.db2.gz RMPOKWFBVZIZLV-CYBMUJFWSA-N 1 0 243.310 1.398 50 30 BDEARO NC(=[NH2+])NN=Cc1ccccc1Br ZINC000001233210 181187647 /nfs/dbraw/zinc/18/76/47/181187647.db2.gz AVXKQDSMHJFZGZ-LFYBBSHMSA-N 1 0 241.092 1.266 50 30 BDEARO C=C(C)[C@](C)(C#CC[NH+]1CCCC1)OC(C)=O ZINC000000068205 355890463 /nfs/dbraw/zinc/89/04/63/355890463.db2.gz RIHDUOOUUQQEMV-AWEZNQCLSA-N 1 0 235.327 1.984 50 30 BDEARO CNC(NCc1ccc(-n2cccn2)cc1)=[NH+]C ZINC000075581906 359333740 /nfs/dbraw/zinc/33/37/40/359333740.db2.gz PFGNVDVKBKSAPH-UHFFFAOYSA-N 1 0 243.314 1.167 50 30 BDEARO NC(=[NH2+])Nc1nc(-c2cccs2)cs1 ZINC000022864683 181323872 /nfs/dbraw/zinc/32/38/72/181323872.db2.gz ZZLREMZTYYFAEJ-UHFFFAOYSA-N 1 0 224.314 1.777 50 30 BDEARO C#C[C@H]([NH2+][C@@H]1CC[C@H](C)C1)[C@@H]1CCCO1 ZINC000170084548 361388810 /nfs/dbraw/zinc/38/88/10/361388810.db2.gz VFBFWHCAKXKXKZ-RNJOBUHISA-N 1 0 207.317 1.945 50 30 BDEARO CS[C@H](C)CCNC(=[NH2+])NC[C@H]1CCCO1 ZINC000065503024 361581764 /nfs/dbraw/zinc/58/17/64/361581764.db2.gz NLAJHTVJBGMMOL-NXEZZACHSA-N 1 0 245.392 1.211 50 30 BDEARO CNC(=[NH2+])NCCSCc1ccc(C)cc1 ZINC000065503058 361582112 /nfs/dbraw/zinc/58/21/12/361582112.db2.gz CDSDZJBOBAWTTP-UHFFFAOYSA-N 1 0 237.372 1.762 50 30 BDEARO CCNC(NC[C@@H]1CCO[C@@H](C)C1)=[NH+]CC ZINC000195548588 361699774 /nfs/dbraw/zinc/69/97/74/361699774.db2.gz FHWVQLNKCVEXKU-WDEREUQCSA-N 1 0 227.352 1.377 50 30 BDEARO CC1(CNC(=[NH2+])N2CCCCC2)CCC1 ZINC000195535197 361700516 /nfs/dbraw/zinc/70/05/16/361700516.db2.gz LETUEZZTVZZHLM-UHFFFAOYSA-N 1 0 209.337 1.977 50 30 BDEARO CCNC(NCC[C@@H](OCC)C(C)C)=[NH+]C ZINC000095407089 371279675 /nfs/dbraw/zinc/27/96/75/371279675.db2.gz PIRDILHHANVZNR-LLVKDONJSA-N 1 0 229.368 1.623 50 30 BDEARO C=C(C)C[NH+]1CCC(NC(=O)NC2CC2)CC1 ZINC000078533132 384371344 /nfs/dbraw/zinc/37/13/44/384371344.db2.gz SEBBPRAGHMZQPU-UHFFFAOYSA-N 1 0 237.347 1.489 50 30 BDEARO CCN(CC)C(=[NH2+])NC[C@@H]1CC=CCC1 ZINC000097001319 384496553 /nfs/dbraw/zinc/49/65/53/384496553.db2.gz LGELXMXRMVGZLW-LLVKDONJSA-N 1 0 209.337 1.999 50 30 BDEARO CN(C)CC[NH2+]Cc1cccc(C#N)c1 ZINC000019260739 384654305 /nfs/dbraw/zinc/65/43/05/384654305.db2.gz VWZGCQDSOZNZQE-UHFFFAOYSA-N 1 0 203.289 1.209 50 30 BDEARO CCOc1ccc2nc(NC(N)=[NH2+])sc2c1 ZINC000085389208 384943219 /nfs/dbraw/zinc/94/32/19/384943219.db2.gz XGFZXBGVFWQHBH-UHFFFAOYSA-N 1 0 236.300 1.600 50 30 BDEARO C#CC[NH2+][C@@H](C(C)C)[C@H](O)c1ccccc1 ZINC000390306571 385698645 /nfs/dbraw/zinc/69/86/45/385698645.db2.gz DUPPCYAIRPLLJL-UONOGXRCSA-N 1 0 217.312 1.967 50 30 BDEARO Cn1cc(C[NH3+])c(-c2ccc(C#N)cc2)n1 ZINC000086443040 385816096 /nfs/dbraw/zinc/81/60/96/385816096.db2.gz HITMFBDVGXZIJB-UHFFFAOYSA-N 1 0 212.256 1.417 50 30 BDEARO CC[C@@H](CNC(NC)=[NH+]C)c1ccccc1 ZINC000170610643 388246376 /nfs/dbraw/zinc/24/63/76/388246376.db2.gz FWPXQLZGENANJO-NSHDSACASA-N 1 0 219.332 1.975 50 30 BDEARO CCOc1ccccc1CCNC(=[NH2+])NC ZINC000069583092 388421475 /nfs/dbraw/zinc/42/14/75/388421475.db2.gz GRGKSHVXTRAKPH-UHFFFAOYSA-N 1 0 221.304 1.162 50 30 BDEARO C#CCNC(=O)[C@H](c1ccccc1)[NH+](CC)CC ZINC000069808870 388427777 /nfs/dbraw/zinc/42/77/77/388427777.db2.gz BJDVLLZQMQKBAI-AWEZNQCLSA-N 1 0 244.338 1.819 50 30 BDEARO C=CC[NH2+][C@@H](C)Cn1cc(Br)cn1 ZINC000130647069 388588715 /nfs/dbraw/zinc/58/87/15/388588715.db2.gz PUPGAGYALRHBOR-QMMMGPOBSA-N 1 0 244.136 1.810 50 30 BDEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@H]1C(C)(C)O ZINC000096486810 388820293 /nfs/dbraw/zinc/82/02/93/388820293.db2.gz ZQPBUUQXJBQKMX-NEPJUHHUSA-N 1 0 227.348 1.549 50 30 BDEARO c1ccc(N2CC[NH+](C[C@H]3CO3)CC2)cc1 ZINC000019390143 132324561 /nfs/dbraw/zinc/32/45/61/132324561.db2.gz ODICSUWNOCWVPI-ZDUSSCGKSA-N 1 0 218.300 1.207 50 30 BDEARO C#CC(C)(C)[N@@H+]1CCC(=O)[C@@H]2CCC[C@H]21 ZINC000043204620 166110825 /nfs/dbraw/zinc/11/08/25/166110825.db2.gz FZSAALMSLBQPTN-GHMZBOCLSA-N 1 0 205.301 1.842 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[N@H+]1CCCC[C@@H]1C ZINC000016577704 166113268 /nfs/dbraw/zinc/11/32/68/166113268.db2.gz PPWHBFZZVWTMPM-QWHCGFSZSA-N 1 0 239.359 1.650 50 30 BDEARO C#CC[N@@H+](C)C[C@H](O)Cc1ccccc1 ZINC000192223944 166158945 /nfs/dbraw/zinc/15/89/45/166158945.db2.gz IIIDJOUUQXRXNN-CYBMUJFWSA-N 1 0 203.285 1.155 50 30 BDEARO C#CC[NH2+][C@H](C)[C@H]1COc2ccccc21 ZINC000097374702 166192878 /nfs/dbraw/zinc/19/28/78/166192878.db2.gz PWRWECHTDAPHKX-ZYHUDNBSSA-N 1 0 201.269 1.774 50 30 BDEARO C=CCC[C@@H](CC)[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000095419624 166294356 /nfs/dbraw/zinc/29/43/56/166294356.db2.gz HWPXIUFCMROVTQ-NWDGAFQWSA-N 1 0 245.388 1.756 50 30 BDEARO C=CCN(CC1CCCCC1)C(=O)[C@@H](C)[NH3+] ZINC000159851758 166326438 /nfs/dbraw/zinc/32/64/38/166326438.db2.gz ZSTXPLBOOJYQFK-LLVKDONJSA-N 1 0 224.348 1.929 50 30 BDEARO C=CCN(CC=C)C(=O)[C@@H]([NH3+])C(C)(C)C ZINC000040458790 166330561 /nfs/dbraw/zinc/33/05/61/166330561.db2.gz YLCDCDILFZYHKE-SNVBAGLBSA-N 1 0 210.321 1.560 50 30 BDEARO C=CC[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000069663277 166356177 /nfs/dbraw/zinc/35/61/77/166356177.db2.gz AFPGUSRUCSGPHX-LLVKDONJSA-N 1 0 206.293 1.176 50 30 BDEARO C=CCNC(=O)C[NH2+][C@@H](C)c1ccsc1 ZINC000095991797 166370420 /nfs/dbraw/zinc/37/04/20/166370420.db2.gz JGMGXVGPCPKHAZ-VIFPVBQESA-N 1 0 224.329 1.701 50 30 BDEARO C=CCNC(=O)C[NH2+][C@H](C)c1ccsc1 ZINC000095991798 166370482 /nfs/dbraw/zinc/37/04/82/166370482.db2.gz JGMGXVGPCPKHAZ-SECBINFHSA-N 1 0 224.329 1.701 50 30 BDEARO CC(C)NC(=O)C[n+]1csc2ccccc21 ZINC000002875087 167065686 /nfs/dbraw/zinc/06/56/86/167065686.db2.gz JHSJCFQWPHPYJE-UHFFFAOYSA-O 1 0 235.332 1.713 50 30 BDEARO C=CC[NH2+][C@@H]1CCCC[C@@H]1[S@@](=O)CC ZINC000108480720 411144639 /nfs/dbraw/zinc/14/46/39/411144639.db2.gz XXFRUDOBXDWEJT-UHIISALHSA-N 1 0 215.362 1.842 50 30 BDEARO C[C@H](O)C[N@H+](C)Cc1cc(C#N)cs1 ZINC000130733837 411437215 /nfs/dbraw/zinc/43/72/15/411437215.db2.gz XXUPWFSCRWUWEJ-QMMMGPOBSA-N 1 0 210.302 1.432 50 30 BDEARO CCNC(NCc1cc(C#N)ccc1F)=[NH+]CC ZINC000097212639 170042466 /nfs/dbraw/zinc/04/24/66/170042466.db2.gz HWNDRCJGRAXNSR-UHFFFAOYSA-N 1 0 248.305 1.772 50 30 BDEARO C=CC[C@]1(C(=O)Nc2cc[nH]n2)CCC[NH2+]1 ZINC000635527728 412138362 /nfs/dbraw/zinc/13/83/62/412138362.db2.gz LEWPPMJJNWXPOP-LLVKDONJSA-N 1 0 220.276 1.047 50 30 BDEARO CN(C(=[NH2+])NC[C@@H]1CCC=CO1)C1CC1 ZINC000225435830 172292400 /nfs/dbraw/zinc/29/24/00/172292400.db2.gz GQBOGEBMXHHUAZ-JTQLQIEISA-N 1 0 209.293 1.088 50 30 BDEARO C[N@@H+]1CCC[C@H](OC(=O)c2ccc(C#N)cc2)C1 ZINC000003258329 173045690 /nfs/dbraw/zinc/04/56/90/173045690.db2.gz UBTMNZQLYVCKMU-ZDUSSCGKSA-N 1 0 244.294 1.809 50 30 BDEARO C[N@@H+]1CC[C@H]2CCN(c3cc(C#N)ccn3)[C@H]2C1 ZINC000284892028 173160490 /nfs/dbraw/zinc/16/04/90/173160490.db2.gz HCNXPJZQDPHACW-STQMWFEESA-N 1 0 242.326 1.484 50 30 BDEARO C[NH+]=C(NCc1ccco1)NCc1ccco1 ZINC000078748078 173208458 /nfs/dbraw/zinc/20/84/58/173208458.db2.gz RNTNIEPUCKQGCJ-UHFFFAOYSA-N 1 0 233.271 1.738 50 30 BDEARO CNC(N[C@@H]1C[C@H]1C1CCCCC1)=[NH+]C ZINC000097009511 173210995 /nfs/dbraw/zinc/21/09/95/173210995.db2.gz JSLHFUGSFOKNEJ-WDEREUQCSA-N 1 0 209.337 1.750 50 30 BDEARO COCCNC(=[NH2+])NCc1ccc(C)cc1 ZINC000058157805 174084318 /nfs/dbraw/zinc/08/43/18/174084318.db2.gz GWVLBRFQWNIQRJ-UHFFFAOYSA-N 1 0 221.304 1.046 50 30 BDEARO C[C@@H]1C[N@H+](C)[C@H](C)c2cc(/C=N/CCO)[nH]c21 ZINC000005355546 176280301 /nfs/dbraw/zinc/28/03/01/176280301.db2.gz VANJHXWVRNXXCT-UKPKIQPSSA-N 1 0 235.331 1.536 50 30 BDEARO C[C@H](O)[C@@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000095993811 177009806 /nfs/dbraw/zinc/00/98/06/177009806.db2.gz ZYKZEXTWTOMJBH-WCQYABFASA-N 1 0 230.311 1.761 50 30 BDEARO CNC(NCCc1ccc(F)c(OC)c1)=[NH+]C ZINC000091518145 488055300 /nfs/dbraw/zinc/05/53/00/488055300.db2.gz BBXHDKQOAFKONX-UHFFFAOYSA-N 1 0 239.294 1.172 50 30 BDEARO CCC#CC[N@@H+]1CCC[C@@H](CN2CCCC2=O)C1 ZINC000670440173 487488930 /nfs/dbraw/zinc/48/89/30/487488930.db2.gz WMUCNBIEHWVETJ-CQSZACIVSA-N 1 0 248.370 1.734 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CC[C@H]2CCN(C)C[C@@H]21 ZINC000328586880 518728487 /nfs/dbraw/zinc/72/84/87/518728487.db2.gz XTHKWFARLYXNLP-RDBSUJKOSA-N 1 0 238.375 1.340 50 30 BDEARO CCCCNC(=[NH2+])NC[C@H]1CCC=CO1 ZINC000240465796 520554389 /nfs/dbraw/zinc/55/43/89/520554389.db2.gz GAHHSYFATOJEFS-SNVBAGLBSA-N 1 0 211.309 1.384 50 30 BDEARO CNC(=[NH2+])NC[C@@H](c1ccc(C)cc1)N(C)C ZINC000252484221 523672969 /nfs/dbraw/zinc/67/29/69/523672969.db2.gz FRZZCKODRGZKCB-LBPRGKRZSA-N 1 0 234.347 1.132 50 30 BDEARO CN1CCC[C@@H]1C[NH2+]Cc1ccc(C#N)cc1 ZINC000221143834 523827532 /nfs/dbraw/zinc/82/75/32/523827532.db2.gz DEVUMPJLUIZGEE-CQSZACIVSA-N 1 0 229.327 1.742 50 30 BDEARO CN(C)C(=[NH2+])NCCc1cccc(Cl)c1 ZINC000252506971 523968066 /nfs/dbraw/zinc/96/80/66/523968066.db2.gz WEFQYCSAWDLQJO-UHFFFAOYSA-N 1 0 225.723 1.759 50 30 BDEARO CNC(NCCOc1ccc(F)c(F)c1)=[NH+]C ZINC000242242363 524038486 /nfs/dbraw/zinc/03/84/86/524038486.db2.gz XUEBTQYHJHKLIN-UHFFFAOYSA-N 1 0 243.257 1.138 50 30 BDEARO O=C(C[N+](=O)[C@@H]1CCCC1=NO)c1ccccc1 ZINC000885816341 592103464 /nfs/dbraw/zinc/10/34/64/592103464.db2.gz FJVSTQFBKBCZRQ-QDMBPMLUSA-N 1 0 246.266 1.833 50 30 BDEARO C[C@@](O)(C#CC[NH+]1CCCC1)c1ccccc1 ZINC000004996432 635179664 /nfs/dbraw/zinc/17/96/64/635179664.db2.gz VYMPRLUAIDTTBH-OAHLLOKOSA-N 1 0 229.323 1.993 50 30 BDEARO C#CC[N@H+](C[C@H]1CCSC1)C1CSC1 ZINC000585138212 972170751 /nfs/dbraw/zinc/17/07/51/972170751.db2.gz VZJCJPKCYCHXEQ-SNVBAGLBSA-N 1 0 227.398 1.790 50 30 BDEARO Cc1cc(N2CCCC2)ccc1C=NNC(N)=[NH2+] ZINC000001414465 178112962 /nfs/dbraw/zinc/11/29/62/178112962.db2.gz INJSPAOAAZAHAF-CXUHLZMHSA-N 1 0 245.330 1.412 50 30 BDEARO CC(=NNC1=[NH+]CCN1)c1ccc(C)cc1 ZINC000000150257 342677311 /nfs/dbraw/zinc/67/73/11/342677311.db2.gz VKCHTSGKICKEHA-XNTDXEJSSA-N 1 0 216.288 1.268 50 30 BDEARO C(CCc1ccccc1)=[NH+]n1cnnc1 ZINC000254369170 398324654 /nfs/dbraw/zinc/32/46/54/398324654.db2.gz QHXRYVFULKMUBQ-UHFFFAOYSA-N 1 0 200.245 1.745 50 30 BDEARO CC[NH+](CC)CCCN1CCC(C#N)CC1 ZINC000170607393 398344008 /nfs/dbraw/zinc/34/40/08/398344008.db2.gz SVMDVFHVVFKKMB-UHFFFAOYSA-N 1 0 223.364 1.954 50 30 BDEARO CNC(=[NH2+])SCC(=O)N(C(C)C)C(C)C ZINC000029496668 343142094 /nfs/dbraw/zinc/14/20/94/343142094.db2.gz IHYRRWOJHGINFG-UHFFFAOYSA-N 1 0 231.365 1.310 50 30 BDEARO C[S@](=O)CC[NH2+]Cc1cccc(C#N)c1 ZINC000072286921 343144868 /nfs/dbraw/zinc/14/48/68/343144868.db2.gz DXLJEJSGDUYULF-OAHLLOKOSA-N 1 0 222.313 1.026 50 30 BDEARO N#C[C@@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000019803232 187253058 /nfs/dbraw/zinc/25/30/58/187253058.db2.gz BHGROGKAGDDTQA-LBPRGKRZSA-N 1 0 201.273 1.156 50 30 BDEARO N#CCCN1N=[O+]C(=O)C1Cc1ccccc1 ZINC000044123418 343492065 /nfs/dbraw/zinc/49/20/65/343492065.db2.gz UWINYGDATREZAS-UHFFFAOYSA-O 1 0 230.247 1.172 50 30 BDEARO C=C(Cl)C[N@H+]1C[C@@H](C(N)=O)CC[C@H]1C ZINC000069509385 187277000 /nfs/dbraw/zinc/27/70/00/187277000.db2.gz UHSDQSVUZBZLNG-BDAKNGLRSA-N 1 0 216.712 1.325 50 30 BDEARO CC[N@@H+](Cc1ccnc(C#N)c1)C[C@@H]1CCOC1 ZINC000084777589 344474820 /nfs/dbraw/zinc/47/48/20/344474820.db2.gz DRVRWGOKWCZHCX-ZDUSSCGKSA-N 1 0 245.326 1.812 50 30 BDEARO COC(=O)C[n+]1cccc2ccccc21 ZINC000003168169 344547337 /nfs/dbraw/zinc/54/73/37/344547337.db2.gz MXQHJTWXYFMGEV-UHFFFAOYSA-N 1 0 202.233 1.300 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000105708242 187292551 /nfs/dbraw/zinc/29/25/51/187292551.db2.gz KFZRSLLTURWYME-CHWSQXEVSA-N 1 0 249.358 1.528 50 30 BDEARO C#CC[N@H+](Cc1ccccc1)[C@@H](CO)C1CC1 ZINC000095974403 187362228 /nfs/dbraw/zinc/36/22/28/187362228.db2.gz RPIFGCLSYRKFKH-HNNXBMFYSA-N 1 0 229.323 1.893 50 30 BDEARO CC[NH+]1CCC(O)(C#Cc2ccccc2)CC1 ZINC000000088469 346403528 /nfs/dbraw/zinc/40/35/28/346403528.db2.gz JAUDIHDLPBJLBV-UHFFFAOYSA-N 1 0 229.323 1.885 50 30 BDEARO CCNC(NCCOCc1ccccc1)=[NH+]CC ZINC000225440615 370648013 /nfs/dbraw/zinc/64/80/13/370648013.db2.gz UGTIDOQCLKIZRX-UHFFFAOYSA-N 1 0 249.358 1.778 50 30 BDEARO CCNC(NCc1noc(C2CC2)n1)=[NH+]CC ZINC000195547061 347641177 /nfs/dbraw/zinc/64/11/77/347641177.db2.gz GDHOXHYASPLNSW-UHFFFAOYSA-N 1 0 237.307 1.022 50 30 BDEARO CNC(=[NH2+])NC[C@@H](C)Oc1cccc(C)c1 ZINC000195530950 188006753 /nfs/dbraw/zinc/00/67/53/188006753.db2.gz RUYRAPGXJHEYSI-SNVBAGLBSA-N 1 0 221.304 1.296 50 30 BDEARO C=CCNC(=[NH2+])NCCc1cccs1 ZINC000058304741 188013015 /nfs/dbraw/zinc/01/30/15/188013015.db2.gz UMYAETICZLCKEK-UHFFFAOYSA-N 1 0 209.318 1.381 50 30 BDEARO CN(C)C(=[NH2+])N[C@@H]1C[C@H]1c1ccccc1 ZINC000095948316 538109567 /nfs/dbraw/zinc/10/95/67/538109567.db2.gz FJCIJBLWRJFEIN-WDEREUQCSA-N 1 0 203.289 1.419 50 30 BDEARO N#CCC[N@@H+]1C[C@@H](O)C[C@H]1C1CCCCC1 ZINC000071907945 181038173 /nfs/dbraw/zinc/03/81/73/181038173.db2.gz FEOBXTZNJHPOSB-STQMWFEESA-N 1 0 222.332 1.916 50 30 BDEARO N#Cc1ccc(C[NH2+]CCn2cccn2)cc1 ZINC000042351632 181108302 /nfs/dbraw/zinc/10/83/02/181108302.db2.gz UNCMOGZOZNZWLE-UHFFFAOYSA-N 1 0 226.283 1.545 50 30 BDEARO N#Cc1cccnc1N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000222685001 181153316 /nfs/dbraw/zinc/15/33/16/181153316.db2.gz WVPQGAVZZACZFW-OLZOCXBDSA-N 1 0 242.326 1.992 50 30 BDEARO N#Cc1cn(-c2ccccc2)sc1=[NH2+] ZINC000004440928 181161331 /nfs/dbraw/zinc/16/13/31/181161331.db2.gz CSJGWJLQHGBVTD-UHFFFAOYSA-N 1 0 201.254 1.890 50 30 BDEARO C#CCNC(=O)CN(C)[C@H](C)c1ccc(F)cc1 ZINC000016431827 355887685 /nfs/dbraw/zinc/88/76/85/355887685.db2.gz XZZBPDVZSHDXND-LLVKDONJSA-N 1 0 248.301 1.568 50 30 BDEARO C[NH+]=C(NC1CCCCC1)N1CCCC1 ZINC000084136305 538526707 /nfs/dbraw/zinc/52/67/07/538526707.db2.gz OSGDRSJYKAKVER-UHFFFAOYSA-N 1 0 209.337 1.990 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000040473960 358018270 /nfs/dbraw/zinc/01/82/70/358018270.db2.gz KFZRSLLTURWYME-STQMWFEESA-N 1 0 249.358 1.528 50 30 BDEARO CC#CCN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000095961358 360341101 /nfs/dbraw/zinc/34/11/01/360341101.db2.gz XJOLRPIGFLFUIG-CYBMUJFWSA-N 1 0 206.333 1.570 50 30 BDEARO NC(=[NH2+])Nc1ccc(Br)cc1F ZINC000034936092 181322662 /nfs/dbraw/zinc/32/26/62/181322662.db2.gz XCMLFVHORWEGTR-UHFFFAOYSA-N 1 0 232.056 1.493 50 30 BDEARO NC(=[NH2+])Nc1nc2ccc(Cl)cc2s1 ZINC000085389192 181324607 /nfs/dbraw/zinc/32/46/07/181324607.db2.gz ZXLLIQSDONCKRA-UHFFFAOYSA-N 1 0 226.692 1.855 50 30 BDEARO CS[C@H](C)CCNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000065503017 361581439 /nfs/dbraw/zinc/58/14/39/361581439.db2.gz NLAJHTVJBGMMOL-ZJUUUORDSA-N 1 0 245.392 1.211 50 30 BDEARO NC(=[NH2+])N=NCCSc1ccccc1 ZINC000252620152 364157757 /nfs/dbraw/zinc/15/77/57/364157757.db2.gz LYIBHDAMYQOXNS-UHFFFAOYSA-N 1 0 208.290 1.248 50 30 BDEARO CC(C)CC12CN3CC(C[N@H+](C1)CC3)C2=NO ZINC000252620346 364162656 /nfs/dbraw/zinc/16/26/56/364162656.db2.gz MCGCWNGBOJJTEP-UHFFFAOYSA-N 1 0 237.347 1.110 50 30 BDEARO CC[C@H]1CCCCN1C(=O)C[n+]1ccccc1 ZINC000004105405 372142479 /nfs/dbraw/zinc/14/24/79/372142479.db2.gz KLDWMXXQJGDCTC-ZDUSSCGKSA-N 1 0 233.335 1.765 50 30 BDEARO O=C(C[n+]1ccncc1)c1cccc([N+](=O)[O-])c1 ZINC000001595181 182033360 /nfs/dbraw/zinc/03/33/60/182033360.db2.gz ROFLKTLMVNKCAV-UHFFFAOYSA-N 1 0 244.230 1.160 50 30 BDEARO C[C@H](CNC(=[NH2+])N(C)C)c1nccs1 ZINC000097375162 384776068 /nfs/dbraw/zinc/77/60/68/384776068.db2.gz OLNONWGPCRBUTN-SSDOTTSWSA-N 1 0 212.322 1.123 50 30 BDEARO C#CC[N@H+](CCc1ccncc1)C1CSC1 ZINC000583651754 384862462 /nfs/dbraw/zinc/86/24/62/384862462.db2.gz RXWVIIUEBSOGFY-UHFFFAOYSA-N 1 0 232.352 1.675 50 30 BDEARO CNC(=[NH2+])NCc1oc2ccc(F)cc2c1C ZINC000095958204 384919138 /nfs/dbraw/zinc/91/91/38/384919138.db2.gz RNHJCWVTEZTJOV-UHFFFAOYSA-N 1 0 235.262 1.914 50 30 BDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000002837783 384991637 /nfs/dbraw/zinc/99/16/37/384991637.db2.gz CNXQNTDKFOACKP-LLVKDONJSA-N 1 0 230.267 1.094 50 30 BDEARO C[C@@H]([NH2+]CC(C)(C)C(N)=O)c1cccc(C#N)c1 ZINC000183643297 385740413 /nfs/dbraw/zinc/74/04/13/385740413.db2.gz KSDFGFWTCQKQNS-SNVBAGLBSA-N 1 0 245.326 1.720 50 30 BDEARO COC(=O)C[N+](C)(C)C/C=C(/C)Cl ZINC000001825928 385979602 /nfs/dbraw/zinc/97/96/02/385979602.db2.gz XRZYVSZRECYCCJ-YVMONPNESA-N 1 0 206.693 1.378 50 30 BDEARO CCNC(NCCc1cccc(OC)c1)=[NH+]CC ZINC000058404829 387147281 /nfs/dbraw/zinc/14/72/81/387147281.db2.gz WHMUDQKHVWVJSX-UHFFFAOYSA-N 1 0 249.358 1.813 50 30 BDEARO CCOCC[NH2+]Cc1ccc(C#N)cc1 ZINC000036228750 387883661 /nfs/dbraw/zinc/88/36/61/387883661.db2.gz QPTVQBNWKMEWAS-UHFFFAOYSA-N 1 0 204.273 1.684 50 30 BDEARO CC(C)CCNC(=[NH2+])NCc1ccco1 ZINC000195529754 388166603 /nfs/dbraw/zinc/16/66/03/388166603.db2.gz NPPHTKHIRDTJTC-UHFFFAOYSA-N 1 0 209.293 1.730 50 30 BDEARO Cc1c(C[NH2+]C[C@@H]2CCCOC2)cc(C#N)n1C ZINC000132390126 388359339 /nfs/dbraw/zinc/35/93/39/388359339.db2.gz HZVUUTMRAOJMEV-LBPRGKRZSA-N 1 0 247.342 1.721 50 30 BDEARO CC[C@@H](CO)[NH2+]Cc1cc(C#N)n(C)c1C ZINC000058011341 388371329 /nfs/dbraw/zinc/37/13/29/388371329.db2.gz MFROMXDROGTNMN-NSHDSACASA-N 1 0 221.304 1.066 50 30 BDEARO C=CCNC(=[NH2+])NCc1nc2ccccc2s1 ZINC000058064494 388374266 /nfs/dbraw/zinc/37/42/66/388374266.db2.gz QDGQZAPUHQWGFH-UHFFFAOYSA-N 1 0 246.339 1.887 50 30 BDEARO C=C(C)C[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000058283884 388380282 /nfs/dbraw/zinc/38/02/82/388380282.db2.gz AYEUTWXZIPEBPR-UHFFFAOYSA-N 1 0 249.358 1.631 50 30 BDEARO CN(C)C=[NH+]C1=NN(c2ccccc2)CC1 ZINC000254296411 388635613 /nfs/dbraw/zinc/63/56/13/388635613.db2.gz SSSPVDPJHQLWIU-UHFFFAOYSA-N 1 0 216.288 1.800 50 30 BDEARO C[NH+](C)CCOc1ccc(F)c(C#N)c1 ZINC000252487720 388652774 /nfs/dbraw/zinc/65/27/74/388652774.db2.gz IAOIPUQMHXAEQX-UHFFFAOYSA-N 1 0 208.236 1.638 50 30 BDEARO CNC(=[NH2+])NCCCCc1nc(C)cs1 ZINC000225541369 388836408 /nfs/dbraw/zinc/83/64/08/388836408.db2.gz AVVUQOXPWJWCGR-UHFFFAOYSA-N 1 0 226.349 1.308 50 30 BDEARO C=C(C)C[NH+]1CCN(c2ccccn2)CC1 ZINC000089914131 132311770 /nfs/dbraw/zinc/31/17/70/132311770.db2.gz SNUAWBBAGYUHRE-UHFFFAOYSA-N 1 0 217.316 1.780 50 30 BDEARO C#CC(C)(C)[N@@H+]1CCC(=O)[C@@H]2CCC[C@@H]21 ZINC000019798242 166110950 /nfs/dbraw/zinc/11/09/50/166110950.db2.gz FZSAALMSLBQPTN-MNOVXSKESA-N 1 0 205.301 1.842 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000016577569 166114084 /nfs/dbraw/zinc/11/40/84/166114084.db2.gz MBNKXMODDJQSBV-ZDUSSCGKSA-N 1 0 239.359 1.508 50 30 BDEARO C#CC[N@@H+](C)[C@H](CO)c1ccc(OC)cc1 ZINC000071904364 166160088 /nfs/dbraw/zinc/16/00/88/166160088.db2.gz IXCNCPZDXXPJEA-CYBMUJFWSA-N 1 0 219.284 1.294 50 30 BDEARO C#CC[NH2+]C1(C(=O)N(CC)CC)CCCCC1 ZINC000096424421 166187646 /nfs/dbraw/zinc/18/76/46/166187646.db2.gz CXTNACHZLWPJHZ-UHFFFAOYSA-N 1 0 236.359 1.781 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H]([C@@H](C)O)C1 ZINC000230171989 166303878 /nfs/dbraw/zinc/30/38/78/166303878.db2.gz JZDDUWCUHABRTD-AGIUHOORSA-N 1 0 227.348 1.406 50 30 BDEARO C=CCN(CC1CCCCC1)C(=O)[C@H](C)[NH3+] ZINC000159851596 166326275 /nfs/dbraw/zinc/32/62/75/166326275.db2.gz ZSTXPLBOOJYQFK-NSHDSACASA-N 1 0 224.348 1.929 50 30 BDEARO C=CCNC(=O)[C@H](C)[NH2+]C1CCC(C)CC1 ZINC000020316958 166388698 /nfs/dbraw/zinc/38/86/98/166388698.db2.gz LHQGOZMVTGOAKG-CXQJBGSLSA-N 1 0 224.348 1.845 50 30 BDEARO C=CCNC(=S)NC1CC[NH+](CCC)CC1 ZINC000002770886 166395283 /nfs/dbraw/zinc/39/52/83/166395283.db2.gz BRRPAJKFBKIZCV-UHFFFAOYSA-N 1 0 241.404 1.511 50 30 BDEARO C=CC[NH2+]CC(=O)Nc1ccccc1C ZINC000020033724 166399713 /nfs/dbraw/zinc/39/97/13/166399713.db2.gz XYWLMVWQQBASNA-UHFFFAOYSA-N 1 0 204.273 1.709 50 30 BDEARO CC1[N+](=O)[C@@H](C(=O)c2ccccc2)N(O)C1(C)C ZINC000002844826 168138784 /nfs/dbraw/zinc/13/87/84/168138784.db2.gz ICWCFXRMNPAEHV-GFCCVEGCSA-N 1 0 248.282 1.650 50 30 BDEARO CCNC(NCCc1ccncc1C)=[NH+]CC ZINC000097229673 170042287 /nfs/dbraw/zinc/04/22/87/170042287.db2.gz JMIXYZZUPYXABP-UHFFFAOYSA-N 1 0 234.347 1.508 50 30 BDEARO CCOC(=O)C[n+]1cccc2ccccc21 ZINC000003168163 170234642 /nfs/dbraw/zinc/23/46/42/170234642.db2.gz SBEHSVYFBXGMSZ-UHFFFAOYSA-N 1 0 216.260 1.690 50 30 BDEARO CCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000004349178 170234692 /nfs/dbraw/zinc/23/46/92/170234692.db2.gz WMRSGVFOEKCJJL-UHFFFAOYSA-N 1 0 222.308 1.826 50 30 BDEARO CC[C@H](C#N)Oc1cc(C[NH3+])ccc1OC ZINC000043538653 171218883 /nfs/dbraw/zinc/21/88/83/171218883.db2.gz WQYBHJWEURGHRU-SNVBAGLBSA-N 1 0 220.272 1.835 50 30 BDEARO CN(C)/C=C1\C=C2C(=O)c3ccccc3N2C1=O ZINC000012341388 172351251 /nfs/dbraw/zinc/35/12/51/172351251.db2.gz XTONMKJWXCEIEE-CMDGGOBGSA-N 1 0 240.262 1.559 50 30 BDEARO C[N@@H+]1CCc2c(C#N)c(N)sc(=S)c2C1 ZINC000019418267 173166572 /nfs/dbraw/zinc/16/65/72/173166572.db2.gz TUVFPKLMFNWQFA-UHFFFAOYSA-N 1 0 237.353 1.919 50 30 BDEARO CNC(NCCc1cc2ccccc2o1)=[NH+]C ZINC000225407971 173211158 /nfs/dbraw/zinc/21/11/58/173211158.db2.gz UBKQIUAEHRDZKA-UHFFFAOYSA-N 1 0 231.299 1.770 50 30 BDEARO C[NH2+]CC#CCOc1cccc(OC)c1 ZINC000016624279 173323562 /nfs/dbraw/zinc/32/35/62/173323562.db2.gz OCUWMWCYQLHOLQ-UHFFFAOYSA-N 1 0 205.257 1.297 50 30 BDEARO COCCNC(=[NH2+])NCc1cccc(Cl)c1 ZINC000195529760 174303965 /nfs/dbraw/zinc/30/39/65/174303965.db2.gz SCJIJUGPSWFYRH-UHFFFAOYSA-N 1 0 241.722 1.391 50 30 BDEARO COc1ccc(C[NH2+][C@@H]2CCCOC2)cc1C#N ZINC000087824298 175110413 /nfs/dbraw/zinc/11/04/13/175110413.db2.gz YJASHCWASIBNFT-CYBMUJFWSA-N 1 0 246.310 1.835 50 30 BDEARO C[C@@H]1CCCC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000007016516 176069797 /nfs/dbraw/zinc/06/97/97/176069797.db2.gz YFYWPGZJCQBLLV-RISCZKNCSA-N 1 0 249.358 1.669 50 30 BDEARO C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1[NH+](C)C ZINC000078895407 176242257 /nfs/dbraw/zinc/24/22/57/176242257.db2.gz PBAZQYHMPWTVOE-GHMZBOCLSA-N 1 0 235.331 1.089 50 30 BDEARO C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1[NH+](C)C ZINC000078895410 177211494 /nfs/dbraw/zinc/21/14/94/177211494.db2.gz PBAZQYHMPWTVOE-WDEREUQCSA-N 1 0 235.331 1.089 50 30 BDEARO C=CCNC(NCC(C1CC1)C1CC1)=[NH+]C ZINC000195531674 487792921 /nfs/dbraw/zinc/79/29/21/487792921.db2.gz RWQHZIUWJYNULY-UHFFFAOYSA-N 1 0 221.348 1.774 50 30 BDEARO CNC(NC[C@@H]1CCc2ccccc21)=[NH+]C ZINC000111994550 518571192 /nfs/dbraw/zinc/57/11/92/518571192.db2.gz PDGNWZGJVJTWNU-NSHDSACASA-N 1 0 217.316 1.511 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CC[C@@H]2CCN(C)C[C@@H]21 ZINC000328586878 518728667 /nfs/dbraw/zinc/72/86/67/518728667.db2.gz XTHKWFARLYXNLP-IHRRRGAJSA-N 1 0 238.375 1.340 50 30 BDEARO CCNC(=[NH2+])N[C@@H]1CC[C@@H](SC)C1 ZINC000072791093 520204834 /nfs/dbraw/zinc/20/48/34/520204834.db2.gz SSKAJTSKEVHBGZ-HTQZYQBOSA-N 1 0 201.339 1.195 50 30 BDEARO CNC(NCC(C)(C)[C@H]1CCCCO1)=[NH+]C ZINC000195538685 524038407 /nfs/dbraw/zinc/03/84/07/524038407.db2.gz LSTWFXCVQWVACS-SNVBAGLBSA-N 1 0 227.352 1.377 50 30 BDEARO CNC(NCCOc1cc(C)cc(C)c1)=[NH+]C ZINC000252496946 524038533 /nfs/dbraw/zinc/03/85/33/524038533.db2.gz PWEHWVMPOQCABR-UHFFFAOYSA-N 1 0 235.331 1.477 50 30 BDEARO N#Cc1cc(F)ccc1N1CC[NH2+]CC1 ZINC000082516309 526560599 /nfs/dbraw/zinc/56/05/99/526560599.db2.gz KSDIKSCSQBLQQH-UHFFFAOYSA-N 1 0 205.236 1.107 50 30 BDEARO CC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000019511879 535742517 /nfs/dbraw/zinc/74/25/17/535742517.db2.gz NFIPWUNGOSCXHY-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO Cc1cc(CN(C)C[C@@H]2C[C@@H]2C#N)no1 ZINC000888096454 635370753 /nfs/dbraw/zinc/37/07/53/635370753.db2.gz VPBQZCOGPVPRNP-ZJUUUORDSA-N 1 0 205.261 1.575 50 30 BDEARO Cc1cc(CN(C)C[C@H]2C[C@@H]2C#N)no1 ZINC000888096451 635373061 /nfs/dbraw/zinc/37/30/61/635373061.db2.gz VPBQZCOGPVPRNP-NXEZZACHSA-N 1 0 205.261 1.575 50 30 BDEARO CC(=O)OC(C)(C)C#CC[NH+]1CCCCC1 ZINC000000296486 642768964 /nfs/dbraw/zinc/76/89/64/642768964.db2.gz FAZZDNXLFBPICL-UHFFFAOYSA-N 1 0 223.316 1.817 50 30 BDEARO C=CCO[C@@H]1CC[N@@H+](Cc2cnn(CC)c2)C1 ZINC000097108608 398237872 /nfs/dbraw/zinc/23/78/72/398237872.db2.gz OMUCQGMCQZJNRN-CYBMUJFWSA-N 1 0 235.331 1.680 50 30 BDEARO CC(C)C1(CNC(=[NH2+])N2CCSCC2)CC1 ZINC000097227496 398259421 /nfs/dbraw/zinc/25/94/21/398259421.db2.gz YJVLNZITQFPWEB-UHFFFAOYSA-N 1 0 241.404 1.786 50 30 BDEARO COC(=O)C[n+]1ccc(-c2ccncc2)cc1 ZINC000003160345 342731014 /nfs/dbraw/zinc/73/10/14/342731014.db2.gz YJKODOYWLJPEJJ-UHFFFAOYSA-N 1 0 229.259 1.209 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])NC2CCCCC2)n1 ZINC000013118682 342863840 /nfs/dbraw/zinc/86/38/40/342863840.db2.gz OFJULBSMJCEMCG-UHFFFAOYSA-N 1 0 247.346 1.962 50 30 BDEARO C=CC#C[C@]1(O)C[C@@H](C)[N+](C)(C)C[C@H]1C ZINC000004362131 342857463 /nfs/dbraw/zinc/85/74/63/342857463.db2.gz AZFNTQRIGXUFRT-UPJWGTAASA-N 1 0 208.325 1.412 50 30 BDEARO C#CC[N@@H+](C)Cc1ccc(F)c(C#N)c1 ZINC000225402011 398309564 /nfs/dbraw/zinc/30/95/64/398309564.db2.gz LRHWFCHXWOPCMB-UHFFFAOYSA-N 1 0 202.232 1.762 50 30 BDEARO CNC(=[NH2+])NCCc1ccc(OC(F)F)cc1 ZINC000072280339 343133416 /nfs/dbraw/zinc/13/34/16/343133416.db2.gz HMGJQOWJZODQET-UHFFFAOYSA-N 1 0 243.257 1.365 50 30 BDEARO C=CC[NH2+]Cc1ccc(-n2cncn2)c(C)c1 ZINC000119576353 344438628 /nfs/dbraw/zinc/43/86/28/344438628.db2.gz JATSFHRTAKDXHU-UHFFFAOYSA-N 1 0 228.299 1.851 50 30 BDEARO C[NH+]=C(NCC1CCCCC1)NC1CC1 ZINC000072270943 537902229 /nfs/dbraw/zinc/90/22/29/537902229.db2.gz PIMFEDVMUNDPTB-UHFFFAOYSA-N 1 0 209.337 1.894 50 30 BDEARO CCNC(NC[C@@H](C)SC)=[NH+]CC ZINC000130530580 363169102 /nfs/dbraw/zinc/16/91/02/363169102.db2.gz VFZGSIDGOOAGJN-MRVPVSSYSA-N 1 0 203.355 1.313 50 30 BDEARO C=CCc1ccc(OC2C[NH2+]C2)c(OC)c1 ZINC000042769682 352628934 /nfs/dbraw/zinc/62/89/34/352628934.db2.gz ATDWYPRWWHGARF-UHFFFAOYSA-N 1 0 219.284 1.774 50 30 BDEARO CC(=O)OC1(C#N)[C@H](C)C[NH+](C)C[C@H]1C ZINC000085376173 188143709 /nfs/dbraw/zinc/14/37/09/188143709.db2.gz YGPHKWXQVSFVPI-RKDXNWHRSA-N 1 0 210.277 1.029 50 30 BDEARO CNC(=[NH2+])N[C@H]1CCCN(Cc2ccccc2)C1 ZINC000058404746 188184345 /nfs/dbraw/zinc/18/43/45/188184345.db2.gz AOLADZSUIRGRRV-ZDUSSCGKSA-N 1 0 246.358 1.185 50 30 BDEARO C=C(C)C[NH+]1CCC(CNC(C)=O)CC1 ZINC000047772011 188219045 /nfs/dbraw/zinc/21/90/45/188219045.db2.gz XTHQQMQMFWGBJN-UHFFFAOYSA-N 1 0 210.321 1.411 50 30 BDEARO C=CCNC(=O)N1CC[C@H](C[N@@H+](C)CCC)C1 ZINC000080654154 166377162 /nfs/dbraw/zinc/37/71/62/166377162.db2.gz BBTPVWJNYNRFBD-GFCCVEGCSA-N 1 0 239.363 1.546 50 30 BDEARO C=CCc1ccccc1OC[C@@H](O)C[NH3+] ZINC000000235991 188225085 /nfs/dbraw/zinc/22/50/85/188225085.db2.gz UMICLKXVMGFSMI-NSHDSACASA-N 1 0 207.273 1.114 50 30 BDEARO N#Cc1cc[n+](CC(=O)c2cccs2)cc1 ZINC000004175812 181093780 /nfs/dbraw/zinc/09/37/80/181093780.db2.gz XVVZACWFMMKJDA-UHFFFAOYSA-N 1 0 229.284 1.790 50 30 BDEARO N#Cc1cc[n+](CC(=O)c2ccccc2)cc1 ZINC000001956008 181094075 /nfs/dbraw/zinc/09/40/75/181094075.db2.gz RCQXHFDZTXWCSB-UHFFFAOYSA-N 1 0 223.255 1.729 50 30 BDEARO N#Cc1ccc(OC2CC[NH2+]CC2)cc1 ZINC000008699542 181128019 /nfs/dbraw/zinc/12/80/19/181128019.db2.gz DRIREFRFHFBPIN-UHFFFAOYSA-N 1 0 202.257 1.689 50 30 BDEARO N#Cc1ccccc1CN1CCC[C@H](O)C1 ZINC000020941333 181146144 /nfs/dbraw/zinc/14/61/44/181146144.db2.gz DUGBIJCQRKDHGK-ZDUSSCGKSA-N 1 0 216.284 1.515 50 30 BDEARO N#Cc1ccccc1CN1Cc2ccccc2C1=[NH2+] ZINC000012340541 181147084 /nfs/dbraw/zinc/14/70/84/181147084.db2.gz AAQXKENJNQTXEG-UHFFFAOYSA-O 1 0 248.309 1.990 50 30 BDEARO N=C(N[NH+]=C(N)c1ccccc1)c1ccccc1 ZINC000005771971 181180064 /nfs/dbraw/zinc/18/00/64/181180064.db2.gz TYCSVHCSUUAHTL-UHFFFAOYSA-N 1 0 238.294 1.712 50 30 BDEARO C=CCc1ccccc1OC[C@H](O)C[NH3+] ZINC000000235987 355893431 /nfs/dbraw/zinc/89/34/31/355893431.db2.gz UMICLKXVMGFSMI-LLVKDONJSA-N 1 0 207.273 1.114 50 30 BDEARO CNC(=[NH2+])NCc1ccc2ccccc2c1 ZINC000095958201 538609352 /nfs/dbraw/zinc/60/93/52/538609352.db2.gz HNRLIRFVOYLHAU-UHFFFAOYSA-N 1 0 213.284 1.874 50 30 BDEARO C=CC[NH2+][C@@H](C)c1ccc(-n2cnnn2)cc1 ZINC000130669513 363951271 /nfs/dbraw/zinc/95/12/71/363951271.db2.gz RKLIXCCTEQPQRW-JTQLQIEISA-N 1 0 229.287 1.499 50 30 BDEARO C=CC[NH2+][C@H](C)c1ccc(-n2cnnn2)cc1 ZINC000130669698 363951303 /nfs/dbraw/zinc/95/13/03/363951303.db2.gz RKLIXCCTEQPQRW-SNVBAGLBSA-N 1 0 229.287 1.499 50 30 BDEARO CCCCCC[N@H+](C)CCCNC(=O)/C=N/O ZINC000002230884 365397617 /nfs/dbraw/zinc/39/76/17/365397617.db2.gz QDMOSUDHYLSPFA-SDNWHVSQSA-N 1 0 243.351 1.465 50 30 BDEARO O=C(C[N+](=O)[C@H]1CCCC1=NO)c1ccccc1 ZINC000101217347 181850872 /nfs/dbraw/zinc/85/08/72/181850872.db2.gz FJVSTQFBKBCZRQ-QWUWGIFESA-N 1 0 246.266 1.833 50 30 BDEARO CCC[N@@H+]1CCCN(c2ccc(C#N)nc2)CC1 ZINC000195535305 169192521 /nfs/dbraw/zinc/19/25/21/169192521.db2.gz ZDGIMHDMXLGCSL-UHFFFAOYSA-N 1 0 244.342 1.875 50 30 BDEARO COc1ccc(C(=O)C[n+]2ccncc2)cc1 ZINC000001667429 383918666 /nfs/dbraw/zinc/91/86/66/383918666.db2.gz SOYFTZJQZNKWSM-UHFFFAOYSA-N 1 0 229.259 1.261 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1ccc(F)cc1C#N ZINC000071889225 383939438 /nfs/dbraw/zinc/93/94/38/383939438.db2.gz QJZWBBPIXZJFGR-NSHDSACASA-N 1 0 247.317 1.833 50 30 BDEARO Cc1c(C[NH2+]C[C@@H]2CCCO2)cc(C#N)n1C ZINC000072712855 384232767 /nfs/dbraw/zinc/23/27/67/384232767.db2.gz LUWQWQLUDVZDIV-ZDUSSCGKSA-N 1 0 233.315 1.474 50 30 BDEARO C[C@H](NC[C@@H](O)C[NH+](C)C)c1cccc(C#N)c1 ZINC000097034515 384294128 /nfs/dbraw/zinc/29/41/28/384294128.db2.gz IIRPFEJBJOXGEY-SMDDNHRTSA-N 1 0 247.342 1.131 50 30 BDEARO CC(C)[C@H]1C[N@H+](C)CCN1Cc1ccc(C#N)o1 ZINC000097139303 384379542 /nfs/dbraw/zinc/37/95/42/384379542.db2.gz WWGRCJFHKKEHRN-CQSZACIVSA-N 1 0 247.342 1.923 50 30 BDEARO C[C@@H](Cn1cccn1)[NH2+]C[C@H](C#N)CCC#N ZINC000069877663 384801437 /nfs/dbraw/zinc/80/14/37/384801437.db2.gz WESLLPFQXKSJLR-RYUDHWBXSA-N 1 0 231.303 1.305 50 30 BDEARO N#Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000003132409 385255211 /nfs/dbraw/zinc/25/52/11/385255211.db2.gz ZOUCDMQULCOBMZ-UHFFFAOYSA-N 1 0 240.242 1.802 50 30 BDEARO CCCCOCCNC(=[NH2+])NC(C)C ZINC000052043440 385622666 /nfs/dbraw/zinc/62/26/66/385622666.db2.gz DPWLBIRTGFTEFS-UHFFFAOYSA-N 1 0 201.314 1.116 50 30 BDEARO C=CCOc1ccc(Cl)cc1C[NH2+]CCO ZINC000002862242 386004035 /nfs/dbraw/zinc/00/40/35/386004035.db2.gz AXEBYRWFFMJVBQ-UHFFFAOYSA-N 1 0 241.718 1.987 50 30 BDEARO C=CCOC(=O)C[C@@H]([NH3+])Cc1ccccc1 ZINC000002386936 386670136 /nfs/dbraw/zinc/67/01/36/386670136.db2.gz JPSSMRKWVJBAMR-LBPRGKRZSA-N 1 0 219.284 1.676 50 30 BDEARO C=CCNC(=[NH+]C)N1C[C@H](C)C[C@@H](C)C1 ZINC000073068545 387439321 /nfs/dbraw/zinc/43/93/21/387439321.db2.gz VKJBAAIEDLQGMB-GHMZBOCLSA-N 1 0 209.337 1.726 50 30 BDEARO C[C@](C#N)(NC(=O)C[NH+]1CCCCCC1)C1CC1 ZINC000007016084 387888400 /nfs/dbraw/zinc/88/84/00/387888400.db2.gz YJEOZPGAOWRSOC-CQSZACIVSA-N 1 0 249.358 1.671 50 30 BDEARO CCNC(NCc1cccc(F)c1)=[NH+]CC ZINC000058304777 388381100 /nfs/dbraw/zinc/38/11/00/388381100.db2.gz NHFDCCDUHBNZJS-UHFFFAOYSA-N 1 0 223.295 1.901 50 30 BDEARO C=CC#CC[N+](CC)(CC)CC#CCO ZINC000002296237 388593265 /nfs/dbraw/zinc/59/32/65/388593265.db2.gz WGVUJXIXHRSKSC-UHFFFAOYSA-N 1 0 206.309 1.028 50 30 BDEARO C=CC[NH2+][C@@H]1CCCC[C@@H]1[S@@](=O)CC ZINC000221907730 388594473 /nfs/dbraw/zinc/59/44/73/388594473.db2.gz XXFRUDOBXDWEJT-SUNKGSAMSA-N 1 0 215.362 1.842 50 30 BDEARO N#CCN1CC[NH+](Cc2ccccc2O)CC1 ZINC000095983170 388799298 /nfs/dbraw/zinc/79/92/98/388799298.db2.gz HXCDYPFBNBXLFY-UHFFFAOYSA-N 1 0 231.299 1.033 50 30 BDEARO N#Cc1ccc(N2CCC[C@H]([NH3+])C2)c(F)c1 ZINC000041030303 132349255 /nfs/dbraw/zinc/34/92/55/132349255.db2.gz BHLIBSUTZMQCBA-JTQLQIEISA-N 1 0 219.263 1.625 50 30 BDEARO CCO[C@@H]1COC[C@H]1[NH2+][C@@H]1CC[C@@H](C#N)C1 ZINC000332736775 134012084 /nfs/dbraw/zinc/01/20/84/134012084.db2.gz WMYIIZKHQKGAPE-DDHJBXDOSA-N 1 0 224.304 1.072 50 30 BDEARO Cc1ccc(C(=O)NCC#CC[NH+](C)C)cc1 ZINC000075164287 397954613 /nfs/dbraw/zinc/95/46/13/397954613.db2.gz VUBSGUMOEJPRLN-UHFFFAOYSA-N 1 0 230.311 1.290 50 30 BDEARO C#CC[NH2+][C@H](CO)c1ccc(CC)cc1 ZINC000097238431 166192756 /nfs/dbraw/zinc/19/27/56/166192756.db2.gz HOFZKRCKXLZUQC-CYBMUJFWSA-N 1 0 203.285 1.505 50 30 BDEARO C=CCC[C@H](CC)[NH2+][C@@H]1CCCNC1=O ZINC000095421375 166301817 /nfs/dbraw/zinc/30/18/17/166301817.db2.gz LSILJJFZXCVLHR-WDEREUQCSA-N 1 0 210.321 1.599 50 30 BDEARO C=CCC[C@](C)(O)C#CC[NH+]1CCCC1 ZINC000005018176 166305379 /nfs/dbraw/zinc/30/53/79/166305379.db2.gz ACQCAVWFFUDTTE-ZDUSSCGKSA-N 1 0 207.317 1.803 50 30 BDEARO C=CC[N@@H+](C)C[C@@H]1COc2ccccc2O1 ZINC000044871185 166321921 /nfs/dbraw/zinc/32/19/21/166321921.db2.gz NKZWUXOLTUCZIR-LLVKDONJSA-N 1 0 219.284 1.944 50 30 BDEARO C=CCN(CC=C)C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000019505287 166333237 /nfs/dbraw/zinc/33/32/37/166333237.db2.gz NHZIWYASMGXBID-CQSZACIVSA-N 1 0 244.338 1.757 50 30 BDEARO C=CC[N@@H+](Cc1ccc(C)s1)C[C@H](O)CO ZINC000055211397 166347663 /nfs/dbraw/zinc/34/76/63/166347663.db2.gz CFCCPOKVIKECJD-NSHDSACASA-N 1 0 241.356 1.398 50 30 BDEARO C=CCNC(=[NH+]C)N1CC(C)(C)C1(C)C ZINC000225510483 166348243 /nfs/dbraw/zinc/34/82/43/166348243.db2.gz UXRYIXCPANOFAD-UHFFFAOYSA-N 1 0 209.337 1.868 50 30 BDEARO C=CCNC(=O)C[N@H+](C)CC1CCCCC1 ZINC000043999867 166364560 /nfs/dbraw/zinc/36/45/60/166364560.db2.gz ATQZQDOODNDUKD-UHFFFAOYSA-N 1 0 224.348 1.801 50 30 BDEARO C=CCNC(=O)C[N@H+](C1CC1)C1CCCC1 ZINC000057619643 166366081 /nfs/dbraw/zinc/36/60/81/166366081.db2.gz DTUWTSSVBBSOLS-UHFFFAOYSA-N 1 0 222.332 1.696 50 30 BDEARO C=CC[NH2+]CC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000004980702 166399877 /nfs/dbraw/zinc/39/98/77/166399877.db2.gz VDFSEFFJKNQVLG-UHFFFAOYSA-N 1 0 248.370 1.847 50 30 BDEARO CC(C)[NH2+]C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000021981148 167111446 /nfs/dbraw/zinc/11/14/46/167111446.db2.gz VGJIPAKCLDHBAL-CYBMUJFWSA-N 1 0 248.326 1.490 50 30 in-vitro BDEARO C[N@@H+]1CCCN(c2ccc(C#N)cc2)CC1 ZINC000012370637 173017114 /nfs/dbraw/zinc/01/71/14/173017114.db2.gz LWRMQRYMWJWCLS-UHFFFAOYSA-N 1 0 215.300 1.700 50 30 BDEARO CNC(NCCc1cc(F)c(F)c(F)c1)=[NH+]C ZINC000097052782 173211355 /nfs/dbraw/zinc/21/13/55/173211355.db2.gz JPGMXBHYTGRGCV-UHFFFAOYSA-N 1 0 245.248 1.441 50 30 BDEARO COCCN1CC[N@H+](CCCCC#N)C[C@@H]1C ZINC000069840390 174310312 /nfs/dbraw/zinc/31/03/12/174310312.db2.gz MNMXGUZEJODFTB-ZDUSSCGKSA-N 1 0 239.363 1.333 50 30 BDEARO COc1ccc2nc(NC(N)=[NH2+])sc2c1 ZINC000039408596 175229131 /nfs/dbraw/zinc/22/91/31/175229131.db2.gz JQHGAVRMSKHICJ-UHFFFAOYSA-N 1 0 222.273 1.210 50 30 BDEARO C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1[NH+](C)C ZINC000078895459 176242361 /nfs/dbraw/zinc/24/23/61/176242361.db2.gz MWGLVJFOXORZIY-VXGBXAGGSA-N 1 0 249.358 1.479 50 30 BDEARO CNC(=[NH2+])NCc1c(C)oc2ccccc21 ZINC000184815739 523670361 /nfs/dbraw/zinc/67/03/61/523670361.db2.gz VIXHYKPFZNPRIQ-UHFFFAOYSA-N 1 0 217.272 1.775 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000328588830 518727348 /nfs/dbraw/zinc/72/73/48/518727348.db2.gz RFQHJDSIHSMIEA-FPMFFAJLSA-N 1 0 239.359 1.813 50 30 BDEARO C=CC[N@@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000245310430 519121532 /nfs/dbraw/zinc/12/15/32/519121532.db2.gz JICULMBMGKWYJH-MJBXVCDLSA-N 1 0 210.341 1.944 50 30 biogenic BDEARO CCCOc1ccc(CNC(=[NH2+])NC)c(C)c1 ZINC000189696747 520340680 /nfs/dbraw/zinc/34/06/80/520340680.db2.gz IDLNKUKFGPSJOU-UHFFFAOYSA-N 1 0 235.331 1.818 50 30 BDEARO CCCCNC(=[NH2+])NC[C@@H]1CCC=CO1 ZINC000240465795 520554854 /nfs/dbraw/zinc/55/48/54/520554854.db2.gz GAHHSYFATOJEFS-JTQLQIEISA-N 1 0 211.309 1.384 50 30 BDEARO CCOC(C)(C)CNC(NC1CC1)=[NH+]C ZINC000187120521 521620994 /nfs/dbraw/zinc/62/09/94/521620994.db2.gz LBIMJUJWRIOAOZ-UHFFFAOYSA-N 1 0 213.325 1.129 50 30 BDEARO C[C@H]([NH2+]C[C@@H](C#N)CCC#N)[C@H](C)n1cccn1 ZINC000106909938 525374588 /nfs/dbraw/zinc/37/45/88/525374588.db2.gz LIHKPULQHLYWOV-RWMBFGLXSA-N 1 0 245.330 1.866 50 30 BDEARO COc1cccc(CCNC(=[NH2+])NCC(C)C)c1 ZINC000072272444 525876015 /nfs/dbraw/zinc/87/60/15/525876015.db2.gz LSCHJJXMNVMYQL-UHFFFAOYSA-N 1 0 249.358 1.798 50 30 BDEARO C[C@@H](CC#CC[NH+]1CCCC1)OCCC#N ZINC000002932028 631985477 /nfs/dbraw/zinc/98/54/77/631985477.db2.gz UMJOGSKUTCMTIE-ZDUSSCGKSA-N 1 0 220.316 1.794 50 30 BDEARO Cc1cc(CN(C)C[C@@H]2C[C@H]2C#N)no1 ZINC000888096452 635372428 /nfs/dbraw/zinc/37/24/28/635372428.db2.gz VPBQZCOGPVPRNP-UWVGGRQHSA-N 1 0 205.261 1.575 50 30 BDEARO CCC(=O)O[C@]1(C#N)C[C@H](C)[N@H+](C)C[C@H]1C ZINC000253390133 642641689 /nfs/dbraw/zinc/64/16/89/642641689.db2.gz AOXVKLXGIXLVEW-SCVCMEIPSA-N 1 0 224.304 1.562 50 30 BDEARO CC(=O)C(=C/C=C/C=C/[NH+](C)C)C(C)=O ZINC000022339750 644137611 /nfs/dbraw/zinc/13/76/11/644137611.db2.gz JQTKEBSTCHQOIY-SBIWHPGTSA-N 1 0 207.273 1.722 50 30 BDEARO C=C1CCC[N@@H+](Cc2cn(C)nc2C)C1 ZINC000667619412 987244966 /nfs/dbraw/zinc/24/49/66/987244966.db2.gz HUKIGFADAFCLEQ-UHFFFAOYSA-N 1 0 205.305 1.881 50 30 BDEARO C=CC[NH2+]C[C@H]1COc2ccccc2C1=O ZINC000096026767 342695447 /nfs/dbraw/zinc/69/54/47/342695447.db2.gz GZLVIVCUBCXGSQ-JTQLQIEISA-N 1 0 217.268 1.654 50 30 BDEARO NOCc1ccc[n+](CC(=O)c2ccccc2)c1 ZINC000005735251 342769059 /nfs/dbraw/zinc/76/90/59/342769059.db2.gz UGQGUIMYXFQZLQ-UHFFFAOYSA-N 1 0 243.286 1.247 50 30 BDEARO COc1cc(C#N)ccc1OCC[NH+](C)C ZINC000011798692 342843562 /nfs/dbraw/zinc/84/35/62/342843562.db2.gz RCUCEBNAIPYRHF-UHFFFAOYSA-N 1 0 220.272 1.507 50 30 BDEARO C=C(C)C(C)(C)C(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000067446623 343088060 /nfs/dbraw/zinc/08/80/60/343088060.db2.gz URPWYJCEVRHGLV-NSHDSACASA-N 1 0 224.348 1.657 50 30 BDEARO C[C@H]([NH2+]C[C@H](C#N)CCC#N)[C@H](C)n1cccn1 ZINC000072269891 343116893 /nfs/dbraw/zinc/11/68/93/343116893.db2.gz LIHKPULQHLYWOV-AVGNSLFASA-N 1 0 245.330 1.866 50 30 BDEARO Cc1ccc(CNC(=[NH2+])NC[C@@H]2CCCO2)cc1 ZINC000069508545 178561859 /nfs/dbraw/zinc/56/18/59/178561859.db2.gz ZMWDMFLOQJWQKN-ZDUSSCGKSA-N 1 0 247.342 1.578 50 30 BDEARO CCN(CC)C(=[NH2+])NC[C@@H]1CCC=CO1 ZINC000252503294 345535312 /nfs/dbraw/zinc/53/53/12/345535312.db2.gz VASWNBDAPLOBOB-JTQLQIEISA-N 1 0 211.309 1.336 50 30 BDEARO C=CCNC(=O)C[NH2+][C@H]1CC(C)(C)C[C@H]1C ZINC000193146139 346140025 /nfs/dbraw/zinc/14/00/25/346140025.db2.gz HVKVDVOLCZNDGD-MNOVXSKESA-N 1 0 224.348 1.703 50 30 BDEARO CN(C(=[NH2+])NCCOC(C)(C)C)C1CC1 ZINC000195559336 347645801 /nfs/dbraw/zinc/64/58/01/347645801.db2.gz FGMYAHGUGMDJID-UHFFFAOYSA-N 1 0 213.325 1.210 50 30 BDEARO N#Cc1ccc(C[NH2+][C@H]2CC[C@H](O)CC2)cc1 ZINC000247641520 187396782 /nfs/dbraw/zinc/39/67/82/187396782.db2.gz HSEHAYCOUMYVKC-HDJSIYSDSA-N 1 0 230.311 1.951 50 30 BDEARO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC#CCO)C2 ZINC000002101278 363124631 /nfs/dbraw/zinc/12/46/31/363124631.db2.gz QBGALNXQANLJMS-TZMCWYRMSA-N 1 0 221.344 1.883 50 30 biogenic BDEARO C=CCNC(=O)C[N@H+]1CCCC[C@@H]1CC ZINC000057828684 166365243 /nfs/dbraw/zinc/36/52/43/166365243.db2.gz PPWJXKZPIRTJGT-NSHDSACASA-N 1 0 210.321 1.553 50 30 BDEARO C#CC[NH2+]Cc1ccc(OC)cc1OC ZINC000019875346 188059217 /nfs/dbraw/zinc/05/92/17/188059217.db2.gz IYEMEVZEXZGKFA-UHFFFAOYSA-N 1 0 205.257 1.427 50 30 BDEARO c1ccc2c(c1)CCCC2=NNC1=[NH+]CCN1 ZINC000000145570 188098643 /nfs/dbraw/zinc/09/86/43/188098643.db2.gz DJKCMFHYHCMOMS-FOWTUZBSSA-N 1 0 228.299 1.276 50 30 BDEARO C[NH+]=C(NCCOC)NCCC1CCCC1 ZINC000095350500 188145389 /nfs/dbraw/zinc/14/53/89/188145389.db2.gz XGDXVZYVQVHZCT-UHFFFAOYSA-N 1 0 227.352 1.378 50 30 BDEARO CNC(=[NH2+])NCc1cccc(Br)c1 ZINC000052020354 188126407 /nfs/dbraw/zinc/12/64/07/188126407.db2.gz MQZZYUFBKUIPDM-UHFFFAOYSA-N 1 0 242.120 1.483 50 30 BDEARO C#CCNC(=O)C[N@@H+](CC)C1CCCCC1 ZINC000040473261 188131399 /nfs/dbraw/zinc/13/13/99/188131399.db2.gz CSBVCAYUZYUUNI-UHFFFAOYSA-N 1 0 222.332 1.390 50 30 BDEARO C#C[C@]1(O)C[C@@H](c2ccccc2)[N@H+](C)C[C@@]1(C)O ZINC000226804396 188155517 /nfs/dbraw/zinc/15/55/17/188155517.db2.gz CCFDMNFFOBENMZ-ZNMIVQPWSA-N 1 0 245.322 1.179 50 30 BDEARO CCCC1(CNC(=[NH2+])N2CCSCC2)CC1 ZINC000097014707 188148396 /nfs/dbraw/zinc/14/83/96/188148396.db2.gz USPHCSVMRXICDG-UHFFFAOYSA-N 1 0 241.404 1.930 50 30 BDEARO CC#CCCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000095945455 188223602 /nfs/dbraw/zinc/22/36/02/188223602.db2.gz DSJGEYDAMBLJPW-LBPRGKRZSA-N 1 0 222.332 1.377 50 30 BDEARO NC(=[NH2+])NN=Cc1ccccc1C(F)(F)F ZINC000252447453 363254555 /nfs/dbraw/zinc/25/45/55/363254555.db2.gz KTAIFQOKKAMUDS-UHFFFAOYSA-N 1 0 230.193 1.522 50 30 BDEARO N#C[C@H](C1CCCCC1)N1CC[NH2+]CC1 ZINC000019273864 181062849 /nfs/dbraw/zinc/06/28/49/181062849.db2.gz FDMCVWUBMGJXKD-GFCCVEGCSA-N 1 0 207.321 1.364 50 30 BDEARO N#Cc1ccc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)nc1 ZINC000091425537 181117209 /nfs/dbraw/zinc/11/72/09/181117209.db2.gz LGBKLKNFFAJRBF-NEPJUHHUSA-N 1 0 228.299 1.127 50 30 BDEARO N#Cc1ccc(N[C@@H]2CCC[NH2+]C2)nc1 ZINC000070950564 181124512 /nfs/dbraw/zinc/12/45/12/181124512.db2.gz JMCSKUHNTGBAES-SNVBAGLBSA-N 1 0 202.261 1.117 50 30 BDEARO CNC(NC[C@@H]1CCc2ccccc2C1)=[NH+]C ZINC000252495545 363448482 /nfs/dbraw/zinc/44/84/82/363448482.db2.gz OTBLWCWROLHOBT-LLVKDONJSA-N 1 0 231.343 1.586 50 30 BDEARO [NH2+]=C(NCCC1CCC1)N1CCCCC1 ZINC000097013743 181179526 /nfs/dbraw/zinc/17/95/26/181179526.db2.gz HHCMSMQUAXETOM-UHFFFAOYSA-N 1 0 209.337 1.977 50 30 BDEARO [NH2+]=C(NCC1(O)CCC1)NC1CCCCC1 ZINC000095964062 181179882 /nfs/dbraw/zinc/17/98/82/181179882.db2.gz LZJCQHXEMWPUMR-UHFFFAOYSA-N 1 0 225.336 1.138 50 30 BDEARO C=CCOCCOCC[C@@H]1CCC[NH2+]C1 ZINC000042772077 166418025 /nfs/dbraw/zinc/41/80/25/166418025.db2.gz ZTTYMHOSDOTOOS-LBPRGKRZSA-N 1 0 213.321 1.595 50 30 BDEARO Cc1ccc(SCCN=NC(N)=[NH2+])cc1 ZINC000252631856 364506275 /nfs/dbraw/zinc/50/62/75/364506275.db2.gz VNIBYQKSNYTYHG-UHFFFAOYSA-N 1 0 222.317 1.556 50 30 BDEARO CCCCNC(=[NH2+])NCC[C@@H]1CCCO1 ZINC000225545960 371555401 /nfs/dbraw/zinc/55/54/01/371555401.db2.gz CGXMUBQLNQIIGI-JTQLQIEISA-N 1 0 213.325 1.260 50 30 BDEARO O=C(C[n+]1ccccc1)c1ccc(O)c(O)c1 ZINC000001685914 182032342 /nfs/dbraw/zinc/03/23/42/182032342.db2.gz WHVFPQYXJQZEFV-UHFFFAOYSA-O 1 0 230.243 1.268 50 30 BDEARO CCCC[N@H+](CC(N)=O)Cc1ccc(C#N)cc1 ZINC000040540772 373462449 /nfs/dbraw/zinc/46/24/49/373462449.db2.gz QNGLJLFHKQFNME-UHFFFAOYSA-N 1 0 245.326 1.646 50 30 BDEARO OCCC#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000055095337 183040609 /nfs/dbraw/zinc/04/06/09/183040609.db2.gz MRVBVDZIMYCBGU-HNNXBMFYSA-N 1 0 244.338 1.994 50 30 biogenic BDEARO CCC[N@@H+]1CCc2c(C#N)c(N)sc2C1 ZINC000002239790 169209104 /nfs/dbraw/zinc/20/91/04/169209104.db2.gz CQDZOXMVRVXEOZ-UHFFFAOYSA-N 1 0 221.329 1.970 50 30 BDEARO CNC(NCCc1cccc(C)c1)=[NH+]C ZINC000075581911 384046384 /nfs/dbraw/zinc/04/63/84/384046384.db2.gz RZFMJAVKWJVGNM-UHFFFAOYSA-N 1 0 205.305 1.332 50 30 BDEARO CC(=NNC1=[NH+]CCN1)c1ccc(F)cc1 ZINC000012339051 384310012 /nfs/dbraw/zinc/31/00/12/384310012.db2.gz CJSKSMLEANLTMU-OVCLIPMQSA-N 1 0 220.251 1.099 50 30 BDEARO C[NH+]=C(NCCCOCC(C)C)NC1CC1 ZINC000097001090 384279067 /nfs/dbraw/zinc/27/90/67/384279067.db2.gz IXYNVLPICZQNBZ-UHFFFAOYSA-N 1 0 227.352 1.377 50 30 BDEARO CCC(CC)[C@@H]1CCN(/C(NC)=[NH+]/C)C1 ZINC000097011756 384498820 /nfs/dbraw/zinc/49/88/20/384498820.db2.gz AYFBQHOBZUZYCX-LLVKDONJSA-N 1 0 211.353 1.950 50 30 BDEARO C=CCOc1ccccc1CNC(=O)C(C)(C)[NH3+] ZINC000236799741 384579992 /nfs/dbraw/zinc/57/99/92/384579992.db2.gz KBFLMZJZKMKDKL-UHFFFAOYSA-N 1 0 248.326 1.605 50 30 BDEARO [NH3+][C@H](CCCC/[NH+]=C\c1ccccc1)C(=O)[O-] ZINC000101590402 384681807 /nfs/dbraw/zinc/68/18/07/384681807.db2.gz COOFECBQXGJZTA-DYTQJMLRSA-N 1 0 234.299 1.688 50 30 BDEARO C#CC[NH+]1CCC(C(=O)Nc2nccs2)CC1 ZINC000054177785 387210720 /nfs/dbraw/zinc/21/07/20/387210720.db2.gz CQGMWIIJPBJHND-UHFFFAOYSA-N 1 0 249.339 1.427 50 30 BDEARO Cn1cc(C[N@H+](C)C[C@@H]2CCCO2)cc1C#N ZINC000191217233 387353958 /nfs/dbraw/zinc/35/39/58/387353958.db2.gz BAICEOAQZDVLTN-ZDUSSCGKSA-N 1 0 233.315 1.508 50 30 BDEARO C=CC[N+](C)(C)CC(=O)OCc1ccccc1 ZINC000001834639 387967885 /nfs/dbraw/zinc/96/78/85/387967885.db2.gz DAOJSXLSJUUEDV-UHFFFAOYSA-N 1 0 234.319 1.992 50 30 BDEARO N#Cc1ccc(C[NH+]2CCC(CO)CC2)c(F)c1 ZINC000036720955 388258157 /nfs/dbraw/zinc/25/81/57/388258157.db2.gz NMTZOWGMFKSJHF-UHFFFAOYSA-N 1 0 248.301 1.902 50 30 BDEARO CNC(NCc1cccc2cccnc21)=[NH+]C ZINC000069350355 388414543 /nfs/dbraw/zinc/41/45/43/388414543.db2.gz IGKKHXMHJLUXFC-UHFFFAOYSA-N 1 0 228.299 1.530 50 30 BDEARO CO[C@H](CNC(=[NH2+])N1CCCCCC1)C(C)C ZINC000195539987 388479108 /nfs/dbraw/zinc/47/91/08/388479108.db2.gz PZPHPCZEHJWKFK-GFCCVEGCSA-N 1 0 241.379 1.848 50 30 BDEARO C=C(C)C[NH+]1CCN(Cc2nccn2CC)CC1 ZINC000069415325 388415563 /nfs/dbraw/zinc/41/55/63/388415563.db2.gz ZSPVZNNOPBFCTH-UHFFFAOYSA-N 1 0 248.374 1.597 50 30 BDEARO CC[C@H]1CN(CCCC#N)CC[N@@H+]1C[C@H](C)O ZINC000106906714 388598853 /nfs/dbraw/zinc/59/88/53/388598853.db2.gz PPMRQOXIQLAMKQ-STQMWFEESA-N 1 0 239.363 1.067 50 30 BDEARO CNC(=[NH2+])NC[C@@H]1CCN(c2ccccc2)C1 ZINC000225524024 388831792 /nfs/dbraw/zinc/83/17/92/388831792.db2.gz NVNAFHLJPPTKRL-NSHDSACASA-N 1 0 232.331 1.047 50 30 BDEARO C=CC[C@@H](C)[C@@H](C)[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084411 388833863 /nfs/dbraw/zinc/83/38/63/388833863.db2.gz OYUOCBIJPCJSRR-WYUUTHIRSA-N 1 0 241.331 1.195 50 30 BDEARO N#Cc1ccccc1N1CCC([NH3+])CC1 ZINC000036754865 132342510 /nfs/dbraw/zinc/34/25/10/132342510.db2.gz OZMVWNGOAFNQRL-UHFFFAOYSA-N 1 0 201.273 1.486 50 30 BDEARO C=CCNC(=O)NCC[N@H+]1CC=C(C)CC1 ZINC000357743772 134185112 /nfs/dbraw/zinc/18/51/12/134185112.db2.gz NKZZTABIICXVPO-UHFFFAOYSA-N 1 0 223.320 1.124 50 30 BDEARO CN(CC[NH+]1CCCC1)c1cccc(C#N)n1 ZINC000081619586 135388946 /nfs/dbraw/zinc/38/89/46/135388946.db2.gz PXDCROJYRIFFRY-UHFFFAOYSA-N 1 0 230.315 1.485 50 30 BDEARO CC(C)O[C@H]1C[C@@H](NC(=[NH2+])N(C)C)C1(C)C ZINC000195565307 167282193 /nfs/dbraw/zinc/28/21/93/167282193.db2.gz LDXRDZQXWGLURS-ZJUUUORDSA-N 1 0 227.352 1.455 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[N@H+]1CCC[C@@H](C)C1 ZINC000016578556 166113412 /nfs/dbraw/zinc/11/34/12/166113412.db2.gz QBIWSPOTLCNNAA-CHWSQXEVSA-N 1 0 239.359 1.508 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[N@H+]1CCC[C@@H](C)C1 ZINC000035052911 166113447 /nfs/dbraw/zinc/11/34/47/166113447.db2.gz QBIWSPOTLCNNAA-OLZOCXBDSA-N 1 0 239.359 1.508 50 30 BDEARO C#CC[NH2+][C@@H](CC(N)=O)C1CCCCC1 ZINC000097374030 166190001 /nfs/dbraw/zinc/19/00/01/166190001.db2.gz IWUFOBVOTFATQK-NSHDSACASA-N 1 0 208.305 1.034 50 30 BDEARO C=CC[NH+](C[C@@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047549841 166343007 /nfs/dbraw/zinc/34/30/07/166343007.db2.gz ZNQBMHPMBIAPPG-STQMWFEESA-N 1 0 225.332 1.832 50 30 BDEARO C=CCNC(NCC1(C2CC2)CC1)=[NH+]C ZINC000157798710 166348100 /nfs/dbraw/zinc/34/81/00/166348100.db2.gz GGGQQCVGDSTQKB-UHFFFAOYSA-N 1 0 207.321 1.528 50 30 BDEARO C=CC[NH+]1CCC(CC(=O)N2CCCC2)CC1 ZINC000061048647 166353999 /nfs/dbraw/zinc/35/39/99/166353999.db2.gz FHYVGBPLSLCQIF-UHFFFAOYSA-N 1 0 236.359 1.897 50 30 BDEARO CCC(=O)O[C@]1(C#N)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000022205492 168251668 /nfs/dbraw/zinc/25/16/68/168251668.db2.gz AOXVKLXGIXLVEW-NHCYSSNCSA-N 1 0 224.304 1.562 50 30 BDEARO CCNC(NCc1cccc(N(C)C)n1)=[NH+]CC ZINC000195545480 170042319 /nfs/dbraw/zinc/04/23/19/170042319.db2.gz XSYOGBWMDKBXNS-UHFFFAOYSA-N 1 0 249.362 1.223 50 30 BDEARO CN(C)C(=[NH2+])NCc1cccc2c1OCCCO2 ZINC000119579197 172350004 /nfs/dbraw/zinc/35/00/04/172350004.db2.gz XRMSBWWKXWQLMY-UHFFFAOYSA-N 1 0 249.314 1.224 50 30 BDEARO C[NH+](C)/C=C/C=C1C(=O)CC(C)(C)CC1=O ZINC000049597254 172350586 /nfs/dbraw/zinc/35/05/86/172350586.db2.gz PIPIQUVAQTVKFI-FNORWQNLSA-N 1 0 221.300 1.946 50 30 BDEARO CN(C)C(=O)C[n+]1csc2ccccc21 ZINC000003106451 172375758 /nfs/dbraw/zinc/37/57/58/172375758.db2.gz IHZHZVHACUPYSG-UHFFFAOYSA-N 1 0 221.305 1.277 50 30 BDEARO Cn1c(N)c(C#N)c2c(c1=S)C[N@H+](C)CC2 ZINC000019904947 173167815 /nfs/dbraw/zinc/16/78/15/173167815.db2.gz VRXMKHDSTBULIQ-UHFFFAOYSA-N 1 0 234.328 1.196 50 30 BDEARO CNC(NC[C@H](C)N1CCc2ccccc21)=[NH+]C ZINC000097000445 173210773 /nfs/dbraw/zinc/21/07/73/173210773.db2.gz PSYGUZARWFNDSA-NSHDSACASA-N 1 0 246.358 1.232 50 30 BDEARO COc1ccccc1CCNC(=[NH2+])NC(C)(C)C ZINC000071847209 175321725 /nfs/dbraw/zinc/32/17/25/175321725.db2.gz MGGHGTMOPSVCAO-UHFFFAOYSA-N 1 0 249.358 1.941 50 30 BDEARO C[C@@H]1C[N@H+](CCCC#N)CCN1CCCC#N ZINC000076944980 176287676 /nfs/dbraw/zinc/28/76/76/176287676.db2.gz USUJWDQBPFUKCB-CYBMUJFWSA-N 1 0 234.347 1.600 50 30 BDEARO C[C@H]1CCC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000007016213 177096379 /nfs/dbraw/zinc/09/63/79/177096379.db2.gz NRNMEMRVIBJUGY-FZMZJTMJSA-N 1 0 249.358 1.527 50 30 BDEARO C=C(C)C[N@@H+](C)CC(C)(C)CN1CCOCC1 ZINC000123819311 518589586 /nfs/dbraw/zinc/58/95/86/518589586.db2.gz OQXBEXUWINXDRM-UHFFFAOYSA-N 1 0 240.391 1.853 50 30 BDEARO C=C(C)CNC(=[NH2+])NC[C@H]1CCC=CO1 ZINC000239722519 518601364 /nfs/dbraw/zinc/60/13/64/518601364.db2.gz CDCFOAKHVXKWLS-SNVBAGLBSA-N 1 0 209.293 1.160 50 30 BDEARO CNC(=[NH2+])NCCCOCCc1ccccc1 ZINC000252497804 523670535 /nfs/dbraw/zinc/67/05/35/523670535.db2.gz QQRWFJWSKLRSML-UHFFFAOYSA-N 1 0 235.331 1.170 50 30 BDEARO CN(C)C(=[NH+]CCOc1ccccc1)N(C)C ZINC000240569419 523968791 /nfs/dbraw/zinc/96/87/91/523968791.db2.gz HAMMLYLVZIPNGU-UHFFFAOYSA-N 1 0 235.331 1.545 50 30 BDEARO CN(C)C(=[NH+]C[C@@H]1CCC(C)(C)O1)N(C)C ZINC000186887764 523968922 /nfs/dbraw/zinc/96/89/22/523968922.db2.gz JNTYNNBMBFDSTH-JTQLQIEISA-N 1 0 227.352 1.423 50 30 BDEARO N#CCC[C@H](C#N)C[N@@H+]1CC[C@]2(CCOC2)C1 ZINC000246437805 526465389 /nfs/dbraw/zinc/46/53/89/526465389.db2.gz NSBJLKMBKBJQGB-OLZOCXBDSA-N 1 0 233.315 1.542 50 30 BDEARO C=CCSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000820497019 968477143 /nfs/dbraw/zinc/47/71/43/968477143.db2.gz QTQRQMHPVZDAFR-SECBINFHSA-N 1 0 238.360 1.560 50 30 BDEARO Cc1cc[n+](CC(=O)Nc2ccccc2)cc1 ZINC000001885713 178308491 /nfs/dbraw/zinc/30/84/91/178308491.db2.gz SNEMDTCMHCATEI-UHFFFAOYSA-O 1 0 227.287 1.921 50 30 BDEARO Cc1[nH]c(C[N@H+](C)C[C@H]2CCOC2)cc1C#N ZINC000584902077 342713853 /nfs/dbraw/zinc/71/38/53/342713853.db2.gz KBTCYMVDLYSGCM-LLVKDONJSA-N 1 0 233.315 1.663 50 30 BDEARO CN(C)C(=[NH2+])NCCC[C@H]1CCCCO1 ZINC000097376786 342792138 /nfs/dbraw/zinc/79/21/38/342792138.db2.gz IITMRFXAOOMVLP-SNVBAGLBSA-N 1 0 213.325 1.212 50 30 BDEARO C[N@H+](CC(=O)NCCC#N)C1CCCCCC1 ZINC000029167152 343136925 /nfs/dbraw/zinc/13/69/25/343136925.db2.gz KXWGIZDALSBNCQ-UHFFFAOYSA-N 1 0 237.347 1.671 50 30 BDEARO CCCNC(NCc1cccs1)=[NH+]C ZINC000072283465 343138677 /nfs/dbraw/zinc/13/86/77/343138677.db2.gz LZNQPKXGZMAJGG-UHFFFAOYSA-N 1 0 211.334 1.823 50 30 BDEARO CC(C)(C#N)N(O)/C=C/[N+](=O)C(C)(C)C#N ZINC000005669158 346657717 /nfs/dbraw/zinc/65/77/17/346657717.db2.gz YSAYOFRERIKGBE-AATRIKPKSA-N 1 0 223.256 1.532 50 30 BDEARO C#CC[N@@H+](C)[C@@H](CCO)c1ccccc1 ZINC000078947764 187396695 /nfs/dbraw/zinc/39/66/95/187396695.db2.gz ZVOWMMAMMGTCPW-ZDUSSCGKSA-N 1 0 203.285 1.675 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H](C)[C@H]1CO ZINC000230177096 166304509 /nfs/dbraw/zinc/30/45/09/166304509.db2.gz YPBAZLVAFLAQDD-FRRDWIJNSA-N 1 0 227.348 1.406 50 30 BDEARO Cc1cnc([C@H](C)CNC(=[NH2+])N(C)C)s1 ZINC000097375085 179649601 /nfs/dbraw/zinc/64/96/01/179649601.db2.gz ZOJCOLKMKOBYBS-SSDOTTSWSA-N 1 0 226.349 1.431 50 30 BDEARO N#CC1(NC(=O)C[NH+]2CCCCCC2)CCCC1 ZINC000007781823 538085491 /nfs/dbraw/zinc/08/54/91/538085491.db2.gz KSTGUYMAOGVPON-UHFFFAOYSA-N 1 0 249.358 1.815 50 30 BDEARO C=CCN(CC=C)c1ccc(C[NH3+])cn1 ZINC000042783587 166336939 /nfs/dbraw/zinc/33/69/39/166336939.db2.gz SGAPMBSNTFAMQD-UHFFFAOYSA-N 1 0 203.289 1.719 50 30 BDEARO C=C(C)CN1CC[NH+](CCOCC)CC1 ZINC000069627124 188131952 /nfs/dbraw/zinc/13/19/52/188131952.db2.gz ZOKPEDFRRPDVIE-UHFFFAOYSA-N 1 0 212.337 1.217 50 30 BDEARO CC(C)(C)[C@@](C)(O)C#CC[NH+]1CCCC1 ZINC000000068637 188158405 /nfs/dbraw/zinc/15/84/05/188158405.db2.gz ARRWQQOLYYCQKF-ZDUSSCGKSA-N 1 0 209.333 1.883 50 30 BDEARO C=CCc1cc(C[NH2+]C)cc(OC)c1O ZINC000019776936 188173202 /nfs/dbraw/zinc/17/32/02/188173202.db2.gz KOELWINXOOGKRK-UHFFFAOYSA-N 1 0 207.273 1.849 50 30 BDEARO N#Cc1cccc(C[NH+]2CCC(O)CC2)c1 ZINC000012905159 188175896 /nfs/dbraw/zinc/17/58/96/188175896.db2.gz YNJNHBRCZOTORQ-UHFFFAOYSA-N 1 0 216.284 1.515 50 30 BDEARO C=CC[NH2+]C[C@H](O)c1cccc(OC)c1 ZINC000032011684 188180981 /nfs/dbraw/zinc/18/09/81/188180981.db2.gz UDGTZYHATIBJGJ-LBPRGKRZSA-N 1 0 207.273 1.504 50 30 BDEARO C=CC[C@@H](C)[C@@H](C)[NH2+]CC(=O)NCC(C)C ZINC000097037707 188189666 /nfs/dbraw/zinc/18/96/66/188189666.db2.gz XOIOGBVBDKZIFH-VXGBXAGGSA-N 1 0 226.364 1.949 50 30 BDEARO Cn1ccnc1CC[NH+]1CCC(C)(C#N)CC1 ZINC000226318565 538115549 /nfs/dbraw/zinc/11/55/49/538115549.db2.gz SLXWJOOCRAMAFP-UHFFFAOYSA-N 1 0 232.331 1.588 50 30 BDEARO N#CC1(CO)CC[NH+](Cc2ccccc2)CC1 ZINC000040448402 181028967 /nfs/dbraw/zinc/02/89/67/181028967.db2.gz AXPSSIFICGGLAI-UHFFFAOYSA-N 1 0 230.311 1.785 50 30 BDEARO N#Cc1c(N)nc2c(c1C1CC1)C[C@H]([NH3+])CC2 ZINC000071751217 181077692 /nfs/dbraw/zinc/07/76/92/181077692.db2.gz BEKOTGNHGCWUBK-MRVPVSSYSA-N 1 0 228.299 1.229 50 30 BDEARO N#Cc1cccc(C[NH2+][C@H]2CCCC[C@H]2O)c1 ZINC000037749347 181138323 /nfs/dbraw/zinc/13/83/23/181138323.db2.gz YRJMKLQUOYALNS-UONOGXRCSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1cccc(C[NH2+]CCn2cccn2)c1 ZINC000042351656 181137800 /nfs/dbraw/zinc/13/78/00/181137800.db2.gz LYGHNLSYOZSBRC-UHFFFAOYSA-N 1 0 226.283 1.545 50 30 BDEARO N#Cc1cccc(OCCC2CC[NH2+]CC2)n1 ZINC000098213548 181142913 /nfs/dbraw/zinc/14/29/13/181142913.db2.gz ZOKAJOPBYHZQLK-UHFFFAOYSA-N 1 0 231.299 1.722 50 30 BDEARO CC[NH+]=C(NC[C@H](C)O)NCC1CCCCC1 ZINC000075611821 359340995 /nfs/dbraw/zinc/34/09/95/359340995.db2.gz UMDMCVLBHWPZRV-NSHDSACASA-N 1 0 241.379 1.503 50 30 BDEARO C[NH+](C)CCCOc1ccc(/C=N/O)cc1 ZINC000011959039 370803792 /nfs/dbraw/zinc/80/37/92/370803792.db2.gz YPYBCXBQMYSANJ-JLHYYAGUSA-N 1 0 222.288 1.825 50 30 BDEARO COc1ccc(CNC(=[NH2+])NC2CC2)cc1C ZINC000066246445 370118892 /nfs/dbraw/zinc/11/88/92/370118892.db2.gz GBOUVNNKIAAHMQ-UHFFFAOYSA-N 1 0 233.315 1.570 50 30 BDEARO C[NH+]=C(NCCCCC#N)N1CCCC1 ZINC000225542677 371554845 /nfs/dbraw/zinc/55/48/45/371554845.db2.gz WWWGNRDIWWZBCA-UHFFFAOYSA-N 1 0 208.309 1.351 50 30 BDEARO COc1ccccc1CNC(=[NH2+])N[C@H]1C[C@@H]1C ZINC000069973479 374106716 /nfs/dbraw/zinc/10/67/16/374106716.db2.gz SRCPYFIVNMDLAI-ONGXEEELSA-N 1 0 233.315 1.508 50 30 BDEARO CC[N@H+](CC(N)=O)[C@@H](C)c1ccc(C#N)cc1 ZINC000042741489 374286014 /nfs/dbraw/zinc/28/60/14/374286014.db2.gz RVQAHOJCURBUMA-JTQLQIEISA-N 1 0 231.299 1.426 50 30 BDEARO CCC[N@H+](CC#Cc1ccccc1)C[C@H](O)CO ZINC000055369064 169091230 /nfs/dbraw/zinc/09/12/30/169091230.db2.gz ZUZVZXQVHDATEA-HNNXBMFYSA-N 1 0 247.338 1.103 50 30 BDEARO C=C(Br)CN(C)C(C)(C)CO ZINC000071915027 384186451 /nfs/dbraw/zinc/18/64/51/384186451.db2.gz NJOBHEYNLYOIJY-UHFFFAOYSA-N 1 0 222.126 1.598 50 30 BDEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCCC1 ZINC000032830813 384389946 /nfs/dbraw/zinc/38/99/46/384389946.db2.gz LCOPQJZBGOFYEQ-GFCCVEGCSA-N 1 0 223.320 1.137 50 30 BDEARO C#C[C@@H](C)OC(=O)c1cccc(C[NH+](C)C)c1 ZINC000253424117 384539741 /nfs/dbraw/zinc/53/97/41/384539741.db2.gz ARFZKNUZYXNPCT-LLVKDONJSA-N 1 0 231.295 1.927 50 30 BDEARO COc1ccc([C@@H](C#N)N2CC[NH2+]CC2)cc1 ZINC000019803225 384541742 /nfs/dbraw/zinc/54/17/42/384541742.db2.gz TXEHYUXSMJPJQG-CYBMUJFWSA-N 1 0 231.299 1.165 50 30 BDEARO C[C@H](Cn1cccn1)[NH2+]C[C@H](C#N)CCC#N ZINC000069877667 384800714 /nfs/dbraw/zinc/80/07/14/384800714.db2.gz WESLLPFQXKSJLR-NEPJUHHUSA-N 1 0 231.303 1.305 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])NC2CCCC2)n1 ZINC000058823602 385026280 /nfs/dbraw/zinc/02/62/80/385026280.db2.gz MXAGYENWQPEUGW-UHFFFAOYSA-N 1 0 233.319 1.572 50 30 BDEARO C=C(Cl)CN1CCC(C(=O)N(C)C)CC1 ZINC000058283213 386293576 /nfs/dbraw/zinc/29/35/76/386293576.db2.gz KZNWBKRNYUEQAR-UHFFFAOYSA-N 1 0 230.739 1.539 50 30 BDEARO C=CC[NH2+]Cc1cc(OC)c(OC)cc1OC ZINC000006703999 386829844 /nfs/dbraw/zinc/82/98/44/386829844.db2.gz YLLNXKOVWHFDKI-UHFFFAOYSA-N 1 0 237.299 1.988 50 30 BDEARO CNC(NCc1ccccc1Cl)=[NH+]C ZINC000002020062 322810892 /nfs/dbraw/zinc/81/08/92/322810892.db2.gz JCHVEDXZLFQDSL-UHFFFAOYSA-N 1 0 211.696 1.635 50 30 BDEARO CC[NH+]=C(NCC(C)C)NC1CC=CC1 ZINC000195546239 388167169 /nfs/dbraw/zinc/16/71/69/388167169.db2.gz BIDJFCHTMPRIPJ-UHFFFAOYSA-N 1 0 209.337 1.916 50 30 BDEARO CNC(NCc1ccc(C)cc1C)=[NH+]C ZINC000057887154 388369756 /nfs/dbraw/zinc/36/97/56/388369756.db2.gz UDXRKKSPHFBSRG-UHFFFAOYSA-N 1 0 205.305 1.598 50 30 BDEARO C=C(Cl)CN1CCC[N@@H+](CC)CC1 ZINC000069531384 388419307 /nfs/dbraw/zinc/41/93/07/388419307.db2.gz OLHCBUTYMNWGJO-UHFFFAOYSA-N 1 0 202.729 1.767 50 30 BDEARO C[C@@H](O)[C@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000095993814 388802033 /nfs/dbraw/zinc/80/20/33/388802033.db2.gz ZYKZEXTWTOMJBH-YPMHNXCESA-N 1 0 230.311 1.761 50 30 BDEARO C#CC[N@@H+](C)[C@@H](CC(N)=O)c1ccccc1 ZINC000280335297 388781245 /nfs/dbraw/zinc/78/12/45/388781245.db2.gz HYROYAHXRIVTIC-LBPRGKRZSA-N 1 0 216.284 1.168 50 30 BDEARO C=CCOCCOC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000408525589 134809584 /nfs/dbraw/zinc/80/95/84/134809584.db2.gz GLNHSCZHAYABJJ-LBPRGKRZSA-N 1 0 243.347 1.743 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000016577566 166112904 /nfs/dbraw/zinc/11/29/04/166112904.db2.gz MBNKXMODDJQSBV-CYBMUJFWSA-N 1 0 239.359 1.508 50 30 BDEARO C#CC1(OC[C@@H](O)C[NH+](C)C)CCCCC1 ZINC000016650841 166114502 /nfs/dbraw/zinc/11/45/02/166114502.db2.gz MDBNHHSYQAVGHZ-LBPRGKRZSA-N 1 0 225.332 1.262 50 30 BDEARO Nc1ccc[n+](CC(=O)c2ccccc2)c1 ZINC000002923793 487614642 /nfs/dbraw/zinc/61/46/42/487614642.db2.gz QZGRGWMVJFNRDB-UHFFFAOYSA-N 1 0 213.260 1.439 50 30 BDEARO C#CC[NH2+][C@@H](C)[C@H]1COc2ccccc21 ZINC000097374700 166190949 /nfs/dbraw/zinc/19/09/49/166190949.db2.gz PWRWECHTDAPHKX-CMPLNLGQSA-N 1 0 201.269 1.774 50 30 BDEARO C=CCC[C@@H](O)C[NH+]1CCN(C2CC2)CC1 ZINC000095966192 166297036 /nfs/dbraw/zinc/29/70/36/166297036.db2.gz HHNQZBDIHLEDQU-CYBMUJFWSA-N 1 0 224.348 1.094 50 30 BDEARO C=CCC[C@H](C)[NH2+]C[C@@H]1CCCS1(=O)=O ZINC000126882601 166299889 /nfs/dbraw/zinc/29/98/89/166299889.db2.gz KGZDGMSGBYFKGC-QWRGUYRKSA-N 1 0 231.361 1.508 50 30 BDEARO C=CCN(CC=C)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000019505286 166329553 /nfs/dbraw/zinc/32/95/53/166329553.db2.gz NHZIWYASMGXBID-AWEZNQCLSA-N 1 0 244.338 1.757 50 30 BDEARO C=CCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)[NH3+] ZINC000154818000 166346368 /nfs/dbraw/zinc/34/63/68/166346368.db2.gz IBTPFXQNKIKFHG-NSHDSACASA-N 1 0 248.326 1.557 50 30 BDEARO C=CCN(Cc1ccccn1)[C@@H]1CCC[NH2+]C1 ZINC000067604038 166347473 /nfs/dbraw/zinc/34/74/73/166347473.db2.gz KMUSAMPTPVJAAP-CQSZACIVSA-N 1 0 231.343 1.822 50 30 BDEARO C=CCNC(=O)[C@@H](C)[NH2+]C1CCC(C)CC1 ZINC000020316963 166381874 /nfs/dbraw/zinc/38/18/74/166381874.db2.gz LHQGOZMVTGOAKG-MOENNCHZSA-N 1 0 224.348 1.845 50 30 BDEARO CC(C)COCCNC(=[NH2+])N(C)C1CC1 ZINC000195559323 167023328 /nfs/dbraw/zinc/02/33/28/167023328.db2.gz UMGPPWRPDBOJSL-UHFFFAOYSA-N 1 0 213.325 1.068 50 30 BDEARO CCOC(=O)/C(=C\C=C\[NH+](C)C)C(C)=O ZINC000016134012 170179930 /nfs/dbraw/zinc/17/99/30/170179930.db2.gz YIJHRQWIUWJINF-ZPNWEIAESA-N 1 0 211.261 1.140 50 30 BDEARO C=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1nnc(C)n1C ZINC000662081329 411980046 /nfs/dbraw/zinc/98/00/46/411980046.db2.gz VRDXUWJGDSQXHT-TXEJJXNPSA-N 1 0 232.331 1.807 50 30 BDEARO CC[C@@H]1CN(/C(NC)=[NH+]/C)CCS1 ZINC000170693048 171060745 /nfs/dbraw/zinc/06/07/45/171060745.db2.gz FQGVQVGNLWFYJN-MRVPVSSYSA-N 1 0 201.339 1.019 50 30 BDEARO C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000020246541 173019592 /nfs/dbraw/zinc/01/95/92/173019592.db2.gz IKPGDAXCPQFABZ-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO COCCNC(=[NH2+])NCC1(c2ccccc2)CC1 ZINC000195529773 174304096 /nfs/dbraw/zinc/30/40/96/174304096.db2.gz XOPKOZKRTZQZKX-UHFFFAOYSA-N 1 0 247.342 1.269 50 30 BDEARO COc1cccc(NC(=[NH2+])NC2CC2)c1 ZINC000052069750 175275432 /nfs/dbraw/zinc/27/54/32/175275432.db2.gz MGNUKXBQENSKFU-UHFFFAOYSA-N 1 0 205.261 1.584 50 30 BDEARO COc1cc[nH+]c(N)c1C#C[Si](C)(C)C ZINC000169794070 175361911 /nfs/dbraw/zinc/36/19/11/175361911.db2.gz YMEMZSDPPMVKEZ-UHFFFAOYSA-N 1 0 220.348 1.901 50 30 BDEARO C[C@@H]1CN(CCOc2ccc(C#N)cc2)CC[NH2+]1 ZINC000040456367 176292670 /nfs/dbraw/zinc/29/26/70/176292670.db2.gz OCUPCDKLRYXVMU-GFCCVEGCSA-N 1 0 245.326 1.231 50 30 BDEARO C#C[C@H]([NH2+][C@@H]1CC[C@@H](C)C1)[C@H]1CCCO1 ZINC000253370722 487976147 /nfs/dbraw/zinc/97/61/47/487976147.db2.gz VFBFWHCAKXKXKZ-FVCCEPFGSA-N 1 0 207.317 1.945 50 30 BDEARO C#CC[N@@H+](Cc1cnn(CC)c1)CC1CC1 ZINC000092099195 518262879 /nfs/dbraw/zinc/26/28/79/518262879.db2.gz YALLMISRTHQTEG-UHFFFAOYSA-N 1 0 217.316 1.748 50 30 BDEARO CNC(NCc1ccccc1-n1ccnc1)=[NH+]C ZINC000252497090 524038414 /nfs/dbraw/zinc/03/84/14/524038414.db2.gz PYPVCCZHCYGCAB-UHFFFAOYSA-N 1 0 243.314 1.167 50 30 BDEARO C=CCNC(NCc1ccccc1)=[NH+]CC ZINC000075583095 641762116 /nfs/dbraw/zinc/76/21/16/641762116.db2.gz VZNDTXCCZQWHCC-UHFFFAOYSA-N 1 0 217.316 1.928 50 30 BDEARO CCn1cc(C[N@H+](C)CC2(C)COC2)cc1C#N ZINC000826773309 968679116 /nfs/dbraw/zinc/67/91/16/968679116.db2.gz JPLWKOHWJHLFOO-UHFFFAOYSA-N 1 0 247.342 1.848 50 30 BDEARO CN(C)C(=[NH2+])NCCC[C@@H]1CCCCO1 ZINC000097376785 342792121 /nfs/dbraw/zinc/79/21/21/342792121.db2.gz IITMRFXAOOMVLP-JTQLQIEISA-N 1 0 213.325 1.212 50 30 BDEARO C#CC[N@@H+](CC(OC)OC)C1CCCC1 ZINC000161526863 398301288 /nfs/dbraw/zinc/30/12/88/398301288.db2.gz QTOAZMOAQFKGIR-UHFFFAOYSA-N 1 0 211.305 1.483 50 30 BDEARO CNC(=[NH2+])SCC(=O)N1CCCCCCC1 ZINC000029497585 343141878 /nfs/dbraw/zinc/14/18/78/343141878.db2.gz WEAIANPMJVPYLM-UHFFFAOYSA-N 1 0 243.376 1.457 50 30 BDEARO Cc1ccc(CNC(=[NH2+])N2CCOCC2)s1 ZINC000225546392 178511080 /nfs/dbraw/zinc/51/10/80/178511080.db2.gz CYFBFZKBDPVCFA-UHFFFAOYSA-N 1 0 239.344 1.203 50 30 BDEARO C#CC[NH2+][C@@H](CO)c1ccc(Cl)cc1 ZINC000097238434 166191102 /nfs/dbraw/zinc/19/11/02/166191102.db2.gz ASQMWHLTZHECME-NSHDSACASA-N 1 0 209.676 1.596 50 30 BDEARO CCOC(C)(C)C[NH+]=C(N(C)C)N(C)C ZINC000187142491 345968516 /nfs/dbraw/zinc/96/85/16/345968516.db2.gz RIGZXPZLNSNKOO-UHFFFAOYSA-N 1 0 215.341 1.281 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H](C)[C@H]1CO ZINC000230177102 166303726 /nfs/dbraw/zinc/30/37/26/166303726.db2.gz YPBAZLVAFLAQDD-RWMBFGLXSA-N 1 0 227.348 1.406 50 30 BDEARO CNC(=[NH2+])N[C@H](C)c1cc(C)sc1C ZINC000052035750 187436652 /nfs/dbraw/zinc/43/66/52/187436652.db2.gz DWMJMQPICGHRSP-SSDOTTSWSA-N 1 0 211.334 1.960 50 30 BDEARO C#CCNC(=O)CN1CCC[C@H]1c1ccsc1 ZINC000036397117 188103943 /nfs/dbraw/zinc/10/39/43/188103943.db2.gz BLRPUGUDOHGOQG-LBPRGKRZSA-N 1 0 248.351 1.634 50 30 BDEARO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2CO)c1 ZINC000042222056 188119941 /nfs/dbraw/zinc/11/99/41/188119941.db2.gz ZDVBADHMALWSGN-CQSZACIVSA-N 1 0 230.311 1.905 50 30 BDEARO Cn1ccnc1CNC(=[NH2+])N1CCCCCC1 ZINC000195539983 188176309 /nfs/dbraw/zinc/17/63/09/188176309.db2.gz BDWBBRKNFHVYKA-UHFFFAOYSA-N 1 0 235.335 1.111 50 30 BDEARO CC#CC[NH+]1CCC(O[C@H]2CCOC2)CC1 ZINC000096452065 188188122 /nfs/dbraw/zinc/18/81/22/188188122.db2.gz XYXMHCYOEUDADH-ZDUSSCGKSA-N 1 0 223.316 1.280 50 30 BDEARO C=CCC(=O)N1CCC2(CC[N@@H+](C)C2)CC1 ZINC000065455905 188224493 /nfs/dbraw/zinc/22/44/93/188224493.db2.gz SGEQUVQEZFBYHC-UHFFFAOYSA-N 1 0 222.332 1.507 50 30 BDEARO CNC(NC[C@H](C)c1ccc(F)cc1F)=[NH+]C ZINC000170642344 363323526 /nfs/dbraw/zinc/32/35/26/363323526.db2.gz FDGALZXQORTWKG-QMMMGPOBSA-N 1 0 241.285 1.863 50 30 BDEARO N#Cc1ccc(CNC(=[NH2+])NC2CC2)cc1 ZINC000052040376 181107299 /nfs/dbraw/zinc/10/72/99/181107299.db2.gz DDVGADKZLBWPCI-UHFFFAOYSA-N 1 0 214.272 1.335 50 30 BDEARO N#Cc1ccc(NC(=O)C2CC[NH2+]CC2)cc1 ZINC000019411052 181117423 /nfs/dbraw/zinc/11/74/23/181117423.db2.gz NUPOLOKBKIZZPM-UHFFFAOYSA-N 1 0 229.283 1.496 50 30 BDEARO N#Cc1ccccc1CN1CCC[C@H]1C(N)=O ZINC000020294760 181145656 /nfs/dbraw/zinc/14/56/56/181145656.db2.gz YSNZQEINUOQUDU-LBPRGKRZSA-N 1 0 229.283 1.008 50 30 BDEARO N#Cc1cccc(O[C@@H]2CCC[NH2+]C2)c1 ZINC000012359860 181143084 /nfs/dbraw/zinc/14/30/84/181143084.db2.gz OSURJDMYHKQISX-GFCCVEGCSA-N 1 0 202.257 1.689 50 30 BDEARO [NH2+]=C(NCCC1CCC1)N1CCSCC1 ZINC000097013739 181180061 /nfs/dbraw/zinc/18/00/61/181180061.db2.gz FITUOGXFEXZEIB-UHFFFAOYSA-N 1 0 227.377 1.540 50 30 BDEARO CCC1(CNC(=[NH2+])N2CCCCC2)CC1 ZINC000095964099 538610447 /nfs/dbraw/zinc/61/04/47/538610447.db2.gz KGOXDAYFKFMYHY-UHFFFAOYSA-N 1 0 209.337 1.977 50 30 BDEARO NC(=O)c1ccc[n+](CC(=O)c2cccs2)c1 ZINC000002912100 181301986 /nfs/dbraw/zinc/30/19/86/181301986.db2.gz MDSCOVAYFMKWLK-UHFFFAOYSA-O 1 0 247.299 1.017 50 30 BDEARO NC(=[NH2+])Nc1nc(-c2ccsc2)cs1 ZINC000072416557 181324002 /nfs/dbraw/zinc/32/40/02/181324002.db2.gz LDRPCAKURPEDJK-UHFFFAOYSA-N 1 0 224.314 1.777 50 30 BDEARO C[NH+]=C(NCCC1CC1)NC1CCCC1 ZINC000170653533 363929852 /nfs/dbraw/zinc/92/98/52/363929852.db2.gz UPIRWUZCZYWODN-UHFFFAOYSA-N 1 0 209.337 1.894 50 30 BDEARO CN(C)c1ccc(/C=C\C=[NH+]n2cnnc2)cc1 ZINC000252628467 364372583 /nfs/dbraw/zinc/37/25/83/364372583.db2.gz SQYQYMYBJMOGGZ-IGCRCVNYSA-N 1 0 241.298 1.891 50 30 BDEARO C[C@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCC2)C1 ZINC000007787500 541446380 /nfs/dbraw/zinc/44/63/80/541446380.db2.gz NQCLMGFWWFWSQB-LBPRGKRZSA-N 1 0 249.358 1.671 50 30 BDEARO CCNC(NCC[C@H](OCC)C(C)C)=[NH+]C ZINC000095407088 371279758 /nfs/dbraw/zinc/27/97/58/371279758.db2.gz PIRDILHHANVZNR-NSHDSACASA-N 1 0 229.368 1.623 50 30 BDEARO C=C(C)CNC(=[NH2+])NCC[C@H]1CCCO1 ZINC000225546146 371554392 /nfs/dbraw/zinc/55/43/92/371554392.db2.gz JWXGFXQJTZPSLI-SNVBAGLBSA-N 1 0 211.309 1.036 50 30 BDEARO O=C(C[n+]1ccccn1)c1ccc([N+](=O)[O-])cc1 ZINC000006335476 182032839 /nfs/dbraw/zinc/03/28/39/182032839.db2.gz IAAFWTQSFCQJRI-UHFFFAOYSA-N 1 0 244.230 1.160 50 30 BDEARO O=C(C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001640980 182033341 /nfs/dbraw/zinc/03/33/41/182033341.db2.gz RMVNRJQZZSUJMW-UHFFFAOYSA-N 1 0 243.242 1.765 50 30 BDEARO O=C(C[n+]1ccccc1)c1ccc(O)cc1O ZINC000001669444 182032454 /nfs/dbraw/zinc/03/24/54/182032454.db2.gz KPNJXEZJBRFFMI-UHFFFAOYSA-O 1 0 230.243 1.268 50 30 BDEARO O[C@H](C#CC[NH+]1CCCC1)c1ccccc1 ZINC000000052044 183217553 /nfs/dbraw/zinc/21/75/53/183217553.db2.gz UVFFBARLBVKJGA-CQSZACIVSA-N 1 0 215.296 1.819 50 30 BDEARO C=CC[N@@H+](C)CCN(CC)C(=O)c1c[nH]cc1C ZINC000408523288 384286654 /nfs/dbraw/zinc/28/66/54/384286654.db2.gz QQOOBNTZEJKWIG-UHFFFAOYSA-N 1 0 249.358 1.903 50 30 BDEARO C[NH+](C)CCCCCCCCNC(=O)/C=N\O ZINC000016671139 384464958 /nfs/dbraw/zinc/46/49/58/384464958.db2.gz JIWZBKHTRLAKFD-KAMYIIQDSA-N 1 0 243.351 1.465 50 30 BDEARO CC(C)CC12CN3CC(C[N@H+](C1)CC3)/C2=N/O ZINC000100820855 384653668 /nfs/dbraw/zinc/65/36/68/384653668.db2.gz MCGCWNGBOJJTEP-OWBHPGMISA-N 1 0 237.347 1.110 50 30 BDEARO CCOCC[N@@H+]1CCN([C@H](C)CC#N)C[C@H]1C ZINC000247136633 384852554 /nfs/dbraw/zinc/85/25/54/384852554.db2.gz KQHKEJWOVFHYPY-CHWSQXEVSA-N 1 0 239.363 1.331 50 30 BDEARO N#Cc1ccc([C@H](O)C[N@@H+]2CCCOCC2)cc1 ZINC000061918463 385002575 /nfs/dbraw/zinc/00/25/75/385002575.db2.gz HBLQILBOSWAXAV-CQSZACIVSA-N 1 0 246.310 1.314 50 30 BDEARO C=CCOc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000004841836 386790845 /nfs/dbraw/zinc/79/08/45/386790845.db2.gz MUQBUXFPMDNWOY-UHFFFAOYSA-N 1 0 248.326 1.543 50 30 BDEARO CC(=O)Oc1ccc(C(=O)C[N+]#N)cc1 ZINC000002028812 322810895 /nfs/dbraw/zinc/81/08/95/322810895.db2.gz HIZYOESVHJRGCC-UHFFFAOYSA-N 1 0 205.193 1.648 50 30 BDEARO C=CCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000004117698 388391401 /nfs/dbraw/zinc/39/14/01/388391401.db2.gz FGVDLXUOMQDILH-UHFFFAOYSA-N 1 0 234.319 1.992 50 30 BDEARO C[C@@H](O)C[N@H+](C)Cc1ccc(C#N)s1 ZINC000130788014 388586311 /nfs/dbraw/zinc/58/63/11/388586311.db2.gz JRTWQZSRWAQRQH-MRVPVSSYSA-N 1 0 210.302 1.432 50 30 BDEARO N#C[C@@H]1CC[C@H]([N@H+]2CCNC(=O)CC2)C1 ZINC000328706519 388740009 /nfs/dbraw/zinc/74/00/09/388740009.db2.gz AJTIFKBHVTZXHN-ZJUUUORDSA-N 1 0 207.277 1.341 50 30 BDEARO CCN(CC)C(=[NH2+])NCCc1ccccc1 ZINC000225544462 388835523 /nfs/dbraw/zinc/83/55/23/388835523.db2.gz OOAQLSWPUBRMDU-UHFFFAOYSA-N 1 0 219.332 1.886 50 30 BDEARO CN(c1cccc(C#N)c1)[C@H]1CC[NH2+]C1 ZINC000086432760 135492014 /nfs/dbraw/zinc/49/20/14/135492014.db2.gz PIRIJNWQIDOGCM-LBPRGKRZSA-N 1 0 201.273 1.356 50 30 BDEARO CC(C)[NH2+]C[C@H](O)c1ccc(N)c(C#N)c1 ZINC000002020086 167114612 /nfs/dbraw/zinc/11/46/12/167114612.db2.gz BUXRLJCGHZZYNE-LBPRGKRZSA-N 1 0 219.288 1.172 50 30 in-man BDEARO C#CC(C)(C)[N@@H+]1CCC(=O)[C@H]2CCC[C@@H]21 ZINC000019626599 166110809 /nfs/dbraw/zinc/11/08/09/166110809.db2.gz FZSAALMSLBQPTN-QWRGUYRKSA-N 1 0 205.301 1.842 50 30 BDEARO C#CC[NH2+][C@H](C)c1ccc2c(c1)NC(=O)CO2 ZINC000020084745 166192688 /nfs/dbraw/zinc/19/26/88/166192688.db2.gz NNFDVABANKDTAD-SECBINFHSA-N 1 0 230.267 1.301 50 30 BDEARO C=CCCOCCNC(=[NH2+])N1CCCCCC1 ZINC000195546177 166266146 /nfs/dbraw/zinc/26/61/46/166266146.db2.gz DMBMUERTNLJQOH-UHFFFAOYSA-N 1 0 239.363 1.770 50 30 BDEARO C=CCCOCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000097229906 166268288 /nfs/dbraw/zinc/26/82/88/166268288.db2.gz LMBTURQGCAHYRY-LBPRGKRZSA-N 1 0 239.363 1.626 50 30 BDEARO C=CC[NH+]1CCC(NC(=O)c2ccncc2)CC1 ZINC000096182336 166352112 /nfs/dbraw/zinc/35/21/12/166352112.db2.gz FAUCIRNVBSHBCY-UHFFFAOYSA-N 1 0 245.326 1.462 50 30 BDEARO C=CCN1CC[N@H+](CCOC)[C@@H](CC)C1 ZINC000069840630 166354826 /nfs/dbraw/zinc/35/48/26/166354826.db2.gz OPZOKQKAKRQNBX-LBPRGKRZSA-N 1 0 212.337 1.215 50 30 BDEARO CCOC(=O)C[n+]1c(N)n(CC)c2ccccc21 ZINC000015773680 170234174 /nfs/dbraw/zinc/23/41/74/170234174.db2.gz ASKCCXNUNOWUMW-UHFFFAOYSA-O 1 0 248.306 1.094 50 30 BDEARO CC[C@@H]1CN(CCCC#N)CC[N@@H+]1C[C@H](C)O ZINC000106906712 171079588 /nfs/dbraw/zinc/07/95/88/171079588.db2.gz PPMRQOXIQLAMKQ-QWHCGFSZSA-N 1 0 239.363 1.067 50 30 BDEARO C[N@@H+]1CCC[C@@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000170604812 173024630 /nfs/dbraw/zinc/02/46/30/173024630.db2.gz ZHELMIHGWCCGQK-CYBMUJFWSA-N 1 0 243.310 1.785 50 30 BDEARO C[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000170604814 173050691 /nfs/dbraw/zinc/05/06/91/173050691.db2.gz ZHELMIHGWCCGQK-ZDUSSCGKSA-N 1 0 243.310 1.785 50 30 BDEARO C[NH+]1CCN(Cc2cc(C#N)ccc2F)CC1 ZINC000019432946 173088258 /nfs/dbraw/zinc/08/82/58/173088258.db2.gz CTQPEKAERAUTEF-UHFFFAOYSA-N 1 0 233.290 1.445 50 30 BDEARO C[N@@H+]1CC[C@@H]2CCN(c3ccc(C#N)nc3)[C@@H]2C1 ZINC000272206604 173132172 /nfs/dbraw/zinc/13/21/72/173132172.db2.gz PNCBSBVGEZOMEF-BXUZGUMPSA-N 1 0 242.326 1.484 50 30 BDEARO CO[C@@H](CNC(=[NH2+])N(C)C)c1ccccc1 ZINC000170910484 174724177 /nfs/dbraw/zinc/72/41/77/174724177.db2.gz QYIDJPMNPKAISF-NSHDSACASA-N 1 0 221.304 1.250 50 30 BDEARO C[C@@H](NC(=O)[C@H]1CCC[NH2+]1)c1cccc(C#N)c1 ZINC000072542866 175844939 /nfs/dbraw/zinc/84/49/39/175844939.db2.gz GANNZYYVIAHRFI-ZWNOBZJWSA-N 1 0 243.310 1.487 50 30 BDEARO C[C@@H]1CN(Cc2ccc(C#N)cc2)CC[NH2+]1 ZINC000083813972 176302982 /nfs/dbraw/zinc/30/29/82/176302982.db2.gz FJOMKZCZBVJOKH-LLVKDONJSA-N 1 0 215.300 1.352 50 30 BDEARO C[C@H]1CCCC[N@@H+]1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000105927735 177074298 /nfs/dbraw/zinc/07/42/98/177074298.db2.gz YFYWPGZJCQBLLV-SMDDNHRTSA-N 1 0 249.358 1.669 50 30 BDEARO C[C@@H](O)C[N@@H+]1CCN(CCCCC#N)C[C@@H]1C ZINC000071864621 177247516 /nfs/dbraw/zinc/24/75/16/177247516.db2.gz LHPOTDQCWFJUFP-QWHCGFSZSA-N 1 0 239.363 1.067 50 30 BDEARO C=CC[N+]1(CC=C)C[C@H](C)[C@H](O)C[C@H]1C ZINC000245380692 519121507 /nfs/dbraw/zinc/12/15/07/519121507.db2.gz HXYOEAIXJQKOJY-YNEHKIRRSA-N 1 0 210.341 1.964 50 30 BDEARO C[NH+]=C(NCc1ccco1)NC[C@H]1CCC=CO1 ZINC000241776776 523669012 /nfs/dbraw/zinc/66/90/12/523669012.db2.gz RSKZQTKTFODTFA-LLVKDONJSA-N 1 0 249.314 1.637 50 30 BDEARO CN(C)C(=[NH2+])NCCCc1ccccc1 ZINC000170905212 523967801 /nfs/dbraw/zinc/96/78/01/523967801.db2.gz DGTZLNNFDUZDBW-UHFFFAOYSA-N 1 0 205.305 1.496 50 30 BDEARO CN(C)C(=[NH+]CCc1cccs1)N(C)C ZINC000104155939 523968835 /nfs/dbraw/zinc/96/88/35/523968835.db2.gz GCOFSHBAVUBJSA-UHFFFAOYSA-N 1 0 225.361 1.770 50 30 BDEARO CN(C)C(=[NH+]C[C@H]1CCC(C)(C)O1)N(C)C ZINC000186887745 523969526 /nfs/dbraw/zinc/96/95/26/523969526.db2.gz JNTYNNBMBFDSTH-SNVBAGLBSA-N 1 0 227.352 1.423 50 30 BDEARO C[NH+](C)CCCNc1ccc(C#N)nc1 ZINC000122443075 589591361 /nfs/dbraw/zinc/59/13/61/589591361.db2.gz FSYFJNCBKZQJKA-UHFFFAOYSA-N 1 0 204.277 1.317 50 30 BDEARO C[NH+]=C(NCCCOC)NCCc1ccccc1 ZINC000078751919 641950757 /nfs/dbraw/zinc/95/07/57/641950757.db2.gz ITHGOPCHRRHJAB-UHFFFAOYSA-N 1 0 249.358 1.431 50 30 BDEARO CC(C)C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000049831978 719329702 /nfs/dbraw/zinc/32/97/02/719329702.db2.gz RBDIOZZGQRPWQN-UHFFFAOYSA-N 1 0 244.342 1.731 50 30 BDEARO C=CCC(O)(CC=C)[C@@H](C)[NH2+]Cc1nccn1C ZINC000952960954 974064693 /nfs/dbraw/zinc/06/46/93/974064693.db2.gz PCCFNOVGLMQFPS-GFCCVEGCSA-N 1 0 249.358 1.782 50 30 BDEARO C[C@@H](CC(N)=O)[N@H+](C)Cc1ccccc1C#N ZINC001506421647 988780048 /nfs/dbraw/zinc/78/00/48/988780048.db2.gz KKSUMRGCMWBXGE-JTQLQIEISA-N 1 0 231.299 1.254 50 30 BDEARO C=CCO[C@@H]1CC[N@@H+](Cc2cccn2C)C1 ZINC000097108606 398237833 /nfs/dbraw/zinc/23/78/33/398237833.db2.gz PPWDKOAXWOZGTE-CYBMUJFWSA-N 1 0 220.316 1.802 50 30 BDEARO N#CCCCC[N@H+]1CC[C@@](O)(C(F)(F)F)C1 ZINC000097227398 398259284 /nfs/dbraw/zinc/25/92/84/398259284.db2.gz ZGGIMMGYMFKJIZ-VIFPVBQESA-N 1 0 236.237 1.679 50 30 BDEARO COC(=O)[C@@H](C#N)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000000104372 342674655 /nfs/dbraw/zinc/67/46/55/342674655.db2.gz HLLHNGZJNTZLRG-JTQLQIEISA-N 1 0 238.331 1.856 50 30 BDEARO CCC1[N+](=O)[C@@](C)(C(C)=O)N(O)C1(C)C ZINC000007974775 342795170 /nfs/dbraw/zinc/79/51/70/342795170.db2.gz SBVMGWKYARZAAX-SNVBAGLBSA-N 1 0 214.265 1.136 50 30 BDEARO Cc1cc(C)n2nc(CCC[NH3+])c(C#N)c2n1 ZINC000032627263 342856900 /nfs/dbraw/zinc/85/69/00/342856900.db2.gz GUPNOXZMWSEBAV-UHFFFAOYSA-N 1 0 229.287 1.109 50 30 BDEARO C=C(Cl)C[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069489535 398329960 /nfs/dbraw/zinc/32/99/60/398329960.db2.gz ZEIPBDHATRIXCB-JTQLQIEISA-N 1 0 231.723 1.824 50 30 BDEARO CC[NH+](CC)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000048342084 343245392 /nfs/dbraw/zinc/24/53/92/343245392.db2.gz JJGQFOOLZUXTAC-GFCCVEGCSA-N 1 0 223.320 1.137 50 30 BDEARO C#CC[NH2+][C@@H](CO)c1ccc(CC)cc1 ZINC000097238433 166191156 /nfs/dbraw/zinc/19/11/56/166191156.db2.gz HOFZKRCKXLZUQC-ZDUSSCGKSA-N 1 0 203.285 1.505 50 30 BDEARO CCC1[N+](=O)[C@](C)(C(C)=O)N(O)C1(C)C ZINC000007974777 168510042 /nfs/dbraw/zinc/51/00/42/168510042.db2.gz SBVMGWKYARZAAX-JTQLQIEISA-N 1 0 214.265 1.136 50 30 BDEARO CN(C)C(=[NH2+])NCCc1cccc2cc[nH]c21 ZINC000252488286 345529364 /nfs/dbraw/zinc/52/93/64/345529364.db2.gz IOPASORQCVPUTF-UHFFFAOYSA-N 1 0 230.315 1.587 50 30 BDEARO CNC(=[NH2+])NCCC1Cc2ccccc2C1 ZINC000095974963 345686669 /nfs/dbraw/zinc/68/66/69/345686669.db2.gz CXTCCJBCOOXOJJ-UHFFFAOYSA-N 1 0 217.316 1.326 50 30 BDEARO CN(CC[NH+]1CCCCC1)c1cc(C#N)ccn1 ZINC000593518463 347903889 /nfs/dbraw/zinc/90/38/89/347903889.db2.gz ZXONZBBGUXLIMB-UHFFFAOYSA-N 1 0 244.342 1.875 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H](C)[C@@H]1CO ZINC000195547663 166304477 /nfs/dbraw/zinc/30/44/77/166304477.db2.gz YPBAZLVAFLAQDD-AGIUHOORSA-N 1 0 227.348 1.406 50 30 BDEARO C#CC[N@@H+](Cc1nc(C)ccc1O)CC1CC1 ZINC000092099196 191003581 /nfs/dbraw/zinc/00/35/81/191003581.db2.gz VTJTYJXBEOBSRM-UHFFFAOYSA-N 1 0 230.311 1.941 50 30 BDEARO CNC(=[NH2+])NCc1ccc(C(C)C)cc1 ZINC000052036052 187469718 /nfs/dbraw/zinc/46/97/18/187469718.db2.gz POIGIAKFCYFQOJ-UHFFFAOYSA-N 1 0 205.305 1.844 50 30 BDEARO C=CCC(O)(CC=C)[C@H]([NH3+])CCSC ZINC000002390243 187537848 /nfs/dbraw/zinc/53/78/48/187537848.db2.gz IASBFWGOKYWONK-SNVBAGLBSA-N 1 0 215.362 1.950 50 30 BDEARO Cc1ccc(SCCN=NC(N)=[NH2+])cc1 ZINC000004652656 188102343 /nfs/dbraw/zinc/10/23/43/188102343.db2.gz VNIBYQKSNYTYHG-AWNIVKPZSA-N 1 0 222.317 1.556 50 30 BDEARO C=CCOc1ccc(C[N@H+](C)CCC(N)=O)cc1 ZINC000003426609 188104741 /nfs/dbraw/zinc/10/47/41/188104741.db2.gz PDTNQTCQGJCPRL-UHFFFAOYSA-N 1 0 248.326 1.559 50 30 BDEARO C[NH+]=C(NCCc1cccs1)NC1CC1 ZINC000072270942 188131712 /nfs/dbraw/zinc/13/17/12/188131712.db2.gz AGGQTNHPWNZRCR-UHFFFAOYSA-N 1 0 223.345 1.618 50 30 BDEARO [NH2+]=C(NCCc1ccsc1)NC1CC1 ZINC000052044618 188156968 /nfs/dbraw/zinc/15/69/68/188156968.db2.gz FTKMAMHBQUSPCB-UHFFFAOYSA-N 1 0 209.318 1.357 50 30 BDEARO C=C[C@H](O)CSCC[NH+](CC)CC ZINC000002173421 188159570 /nfs/dbraw/zinc/15/95/70/188159570.db2.gz JMRCTLPPBZMTGE-JTQLQIEISA-N 1 0 203.351 1.608 50 30 BDEARO C=C(C)C[N@H+]1CCC[C@@H](NC(=O)OCC)C1 ZINC000047795191 188218938 /nfs/dbraw/zinc/21/89/38/188218938.db2.gz SAVZIFXFPJSBQJ-LLVKDONJSA-N 1 0 226.320 1.773 50 30 BDEARO C/C=C/C(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164439 188220985 /nfs/dbraw/zinc/22/09/85/188220985.db2.gz CRJWSHLHPHOPFK-RMKNXTFCSA-N 1 0 236.359 1.801 50 30 BDEARO C=C(C)C[NH2+][C@H](CC(N)=O)C1CCCCC1 ZINC000182019879 188222538 /nfs/dbraw/zinc/22/25/38/188222538.db2.gz WVTQCEWUOODHNY-GFCCVEGCSA-N 1 0 224.348 1.976 50 30 BDEARO CC(=NNC(N)=[NH2+])c1ccc(Cl)s1 ZINC000252447227 363254533 /nfs/dbraw/zinc/25/45/33/363254533.db2.gz HPDVDIIKIMYONM-UHFFFAOYSA-N 1 0 216.697 1.609 50 30 BDEARO N#CC1(c2ccc(F)cc2)CC[NH2+]CC1 ZINC000035287585 181031981 /nfs/dbraw/zinc/03/19/81/181031981.db2.gz RQYTTWXPAPNGEO-UHFFFAOYSA-N 1 0 204.248 1.970 50 30 BDEARO N#C[C@@H](C1CCCCC1)N1CC[NH2+]CC1 ZINC000019273862 181054793 /nfs/dbraw/zinc/05/47/93/181054793.db2.gz FDMCVWUBMGJXKD-LBPRGKRZSA-N 1 0 207.321 1.364 50 30 BDEARO C=CCNC(=O)[C@H](C)[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000052635497 166388058 /nfs/dbraw/zinc/38/80/58/166388058.db2.gz SOOIGJOETXGTAK-SRVKXCTJSA-N 1 0 224.348 1.655 50 30 BDEARO N#Cc1ccc(NC2CC[NH2+]CC2)cc1 ZINC000036301786 181119198 /nfs/dbraw/zinc/11/91/98/181119198.db2.gz CFMWPCOTSHAYHP-UHFFFAOYSA-N 1 0 201.273 1.722 50 30 BDEARO N/C(=N\O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000004344096 181180967 /nfs/dbraw/zinc/18/09/67/181180967.db2.gz IMKYXWQLXCGGAQ-UHFFFAOYSA-N 1 0 233.315 1.767 50 30 BDEARO N/C(=N\O)c1cccc(C[NH+]2CCCCC2)c1 ZINC000019474375 181181755 /nfs/dbraw/zinc/18/17/55/181181755.db2.gz CDJQJMWMMWSOCT-UHFFFAOYSA-N 1 0 233.315 1.767 50 30 BDEARO CN1CC[C@H](c2ccccc2)/C1=[NH+]/CO ZINC000102192738 357215827 /nfs/dbraw/zinc/21/58/27/357215827.db2.gz FJKBUEAAEIOKFK-LPJIALBHSA-N 1 0 204.273 1.454 50 30 BDEARO CCCCC12CN3CC(C[N@H+](C1)CC3)C2=NO ZINC000252624171 358217294 /nfs/dbraw/zinc/21/72/94/358217294.db2.gz PIHHORLYXRGOLW-UHFFFAOYSA-N 1 0 237.347 1.254 50 30 BDEARO CC[NH+]=C(NCc1ccccc1OC)NC1CC1 ZINC000075583441 359335195 /nfs/dbraw/zinc/33/51/95/359335195.db2.gz AFXCXCPAIHIEJS-UHFFFAOYSA-N 1 0 247.342 1.913 50 30 BDEARO NC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000025665052 181323124 /nfs/dbraw/zinc/32/31/24/181323124.db2.gz NNRSVGLUJAPMQD-UHFFFAOYSA-N 1 0 204.060 1.898 50 30 BDEARO CCNC(NCc1cc(C(C)C)no1)=[NH+]CC ZINC000195530302 361699589 /nfs/dbraw/zinc/69/95/89/361699589.db2.gz JQFVOLDLFTZNKN-UHFFFAOYSA-N 1 0 238.335 1.873 50 30 BDEARO O=C(C[n+]1ccccn1)c1ccc(Cl)cc1 ZINC000005716807 182033108 /nfs/dbraw/zinc/03/31/08/182033108.db2.gz YDOSQSZBVKVSRW-UHFFFAOYSA-N 1 0 233.678 1.905 50 30 BDEARO C=C(C)C[NH+]1CCC(C(=O)OCC)CC1 ZINC000040002629 373085530 /nfs/dbraw/zinc/08/55/30/373085530.db2.gz ZFMOOMINOIZXEN-UHFFFAOYSA-N 1 0 211.305 1.838 50 30 BDEARO C=C(C)C[N@@H+](CC)[C@H]1CCN(C(C)C)C1=O ZINC000095442097 384002898 /nfs/dbraw/zinc/00/28/98/384002898.db2.gz LEOGQOZRQUTFBB-LBPRGKRZSA-N 1 0 224.348 1.894 50 30 BDEARO C[NH+]=C(NCc1ccc(F)cc1)NC1CC1 ZINC000072270948 384204617 /nfs/dbraw/zinc/20/46/17/384204617.db2.gz IHBGWNTZLWUTCI-UHFFFAOYSA-N 1 0 221.279 1.653 50 30 BDEARO CC[C@H](CO)[NH2+]CC#Cc1ccccc1 ZINC000019871712 384544968 /nfs/dbraw/zinc/54/49/68/384544968.db2.gz LTDPAXYPZLABGD-CYBMUJFWSA-N 1 0 203.285 1.399 50 30 BDEARO Cn1ncc(C#N)c1/[NH+]=C/N1CCCCC1 ZINC000101072092 384664620 /nfs/dbraw/zinc/66/46/20/384664620.db2.gz JUSMNEVKVQGNRX-UKTHLTGXSA-N 1 0 217.276 1.437 50 30 BDEARO CCCNC(NCc1cccc(N(C)C)c1)=[NH+]C ZINC000073513031 384788219 /nfs/dbraw/zinc/78/82/19/384788219.db2.gz IUFPAHVBEFTLEV-UHFFFAOYSA-N 1 0 248.374 1.828 50 30 BDEARO COC[C@@H](C)NC(=[NH2+])NCc1ccsc1 ZINC000072272453 384932023 /nfs/dbraw/zinc/93/20/23/384932023.db2.gz WYGNKKPKTHSWRI-MRVPVSSYSA-N 1 0 227.333 1.187 50 30 BDEARO C[NH+](C)[C@@H]1CCCN(c2ccc(C#N)cn2)CC1 ZINC000072168722 385031346 /nfs/dbraw/zinc/03/13/46/385031346.db2.gz DKJXCJJPPUULKW-CYBMUJFWSA-N 1 0 244.342 1.874 50 30 BDEARO CSC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1 ZINC000013465942 385340284 /nfs/dbraw/zinc/34/02/84/385340284.db2.gz MJMIMNUXLBXEDI-UHFFFAOYSA-N 1 0 242.735 1.964 50 30 BDEARO C[C@H]([NH2+]CC(C)(C)C(N)=O)c1cccc(C#N)c1 ZINC000183643284 385739531 /nfs/dbraw/zinc/73/95/31/385739531.db2.gz KSDFGFWTCQKQNS-JTQLQIEISA-N 1 0 245.326 1.720 50 30 BDEARO CN(C)[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000254707621 388351480 /nfs/dbraw/zinc/35/14/80/388351480.db2.gz CATHMCNWQJTHEW-UHFFFAOYSA-N 1 0 233.315 1.419 50 30 BDEARO CC[N@H+](CCNc1ncccc1C#N)C1CC1 ZINC000069463334 388416573 /nfs/dbraw/zinc/41/65/73/388416573.db2.gz MZQRXGLUVROPME-UHFFFAOYSA-N 1 0 230.315 1.849 50 30 BDEARO C=C(C)C[N@@H+]1CCN(Cc2nccn2C)[C@@H](C)C1 ZINC000069510704 388418357 /nfs/dbraw/zinc/41/83/57/388418357.db2.gz GZYZDAQFZZPWKN-ZDUSSCGKSA-N 1 0 248.374 1.502 50 30 BDEARO C[NH+](C)CCCNc1ccc([N+](=O)[O-])cc1C#N ZINC000009379445 388432312 /nfs/dbraw/zinc/43/23/12/388432312.db2.gz JBACWSWDDBKERJ-UHFFFAOYSA-N 1 0 248.286 1.830 50 30 BDEARO C=C(C)C[N@@H+](CC)CC(=O)NCc1ccccn1 ZINC000095396827 388765021 /nfs/dbraw/zinc/76/50/21/388765021.db2.gz XFFBTCVCOPCVKE-UHFFFAOYSA-N 1 0 247.342 1.596 50 30 BDEARO C#CCN1CC[N@H+](CC#C)[C@@H](CCC)C1 ZINC000095413951 388767247 /nfs/dbraw/zinc/76/72/47/388767247.db2.gz NSUKIMSOOWRNST-ZDUSSCGKSA-N 1 0 204.317 1.039 50 30 BDEARO CNC(=[NH2+])N1CCN(c2cccc(C)c2C)CC1 ZINC000052018515 132362020 /nfs/dbraw/zinc/36/20/20/132362020.db2.gz DHHYGCQPJPHUFI-UHFFFAOYSA-N 1 0 246.358 1.370 50 30 BDEARO N#Cc1cccc(F)c1N1CC[NH2+]CC1 ZINC000063772270 132389372 /nfs/dbraw/zinc/38/93/72/132389372.db2.gz BSCQTNZKNNTAGP-UHFFFAOYSA-N 1 0 205.236 1.107 50 30 BDEARO C=CCNC(=[NH2+])NCc1ccc(OC)cc1 ZINC000058166044 398070577 /nfs/dbraw/zinc/07/05/77/398070577.db2.gz HNYCNWZSZFGVDY-UHFFFAOYSA-N 1 0 219.288 1.286 50 30 BDEARO CC(C)O[C@@H]1C[C@@H](NC(=[NH2+])N(C)C)C1(C)C ZINC000195565304 167280372 /nfs/dbraw/zinc/28/03/72/167280372.db2.gz LDXRDZQXWGLURS-NXEZZACHSA-N 1 0 227.352 1.455 50 30 BDEARO C#CCOC(=O)C[N+](C)(C)C/C=C(/C)Cl ZINC000001830751 166195068 /nfs/dbraw/zinc/19/50/68/166195068.db2.gz SHEFIUKJUIEBSD-POHAHGRESA-N 1 0 230.715 1.382 50 30 BDEARO C=CCN(CC=C)C[C@]1(O)CCC[N@@H+](CC)C1 ZINC000041124097 166333925 /nfs/dbraw/zinc/33/39/25/166333925.db2.gz YXVWCHJONQLNJB-AWEZNQCLSA-N 1 0 238.375 1.507 50 30 BDEARO CCC(C)(C)[C@@H]1CCC[N@@H+]1CC(=O)NCC#N ZINC000084721034 168303797 /nfs/dbraw/zinc/30/37/97/168303797.db2.gz XLHFTNWQDUCXED-NSHDSACASA-N 1 0 237.347 1.527 50 30 BDEARO CC[N@@H+]1CCc2c(C#N)c(N)sc2C1 ZINC000002196683 170023558 /nfs/dbraw/zinc/02/35/58/170023558.db2.gz XTYAYGWNMNCCLD-UHFFFAOYSA-N 1 0 207.302 1.580 50 30 BDEARO CCOC(=O)C[C@H]([NH3+])c1ccc(C#N)cc1 ZINC000071788861 170233780 /nfs/dbraw/zinc/23/37/80/170233780.db2.gz QRSXZMVQRKWJMP-NSHDSACASA-N 1 0 218.256 1.511 50 30 BDEARO CCOCC[N@@H+]1CCN([C@@H](C)CC#N)C[C@@H]1C ZINC000070006373 170399494 /nfs/dbraw/zinc/39/94/94/170399494.db2.gz KQHKEJWOVFHYPY-STQMWFEESA-N 1 0 239.363 1.331 50 30 BDEARO CN(C(=[NH2+])NC[C@H]1CCC=CO1)C1CC1 ZINC000225435864 172292513 /nfs/dbraw/zinc/29/25/13/172292513.db2.gz GQBOGEBMXHHUAZ-SNVBAGLBSA-N 1 0 209.293 1.088 50 30 BDEARO CN(C)/C=C1/C=C2C(=O)c3ccccc3N2C1=O ZINC000012341389 172350483 /nfs/dbraw/zinc/35/04/83/172350483.db2.gz XTONMKJWXCEIEE-HJWRWDBZSA-N 1 0 240.262 1.559 50 30 BDEARO CN1CC[NH+]=C1NN=c1ccc2ccccc2[nH]1 ZINC000096027923 173096320 /nfs/dbraw/zinc/09/63/20/173096320.db2.gz CSWLRTMSNUIIHB-UHFFFAOYSA-N 1 0 241.298 1.453 50 30 BDEARO CNC(NCC(C)(C)[C@@H]1CCCCO1)=[NH+]C ZINC000195538682 173210881 /nfs/dbraw/zinc/21/08/81/173210881.db2.gz LSTWFXCVQWVACS-JTQLQIEISA-N 1 0 227.352 1.377 50 30 BDEARO CNC(NCc1csc(C(C)C)n1)=[NH+]C ZINC000097001554 173211459 /nfs/dbraw/zinc/21/14/59/173211459.db2.gz DERZADYHOWGVPD-UHFFFAOYSA-N 1 0 226.349 1.561 50 30 BDEARO C[C@H]1CN(Cc2ccccc2C#N)CC[NH2+]1 ZINC000083814660 177266790 /nfs/dbraw/zinc/26/67/90/177266790.db2.gz IVWBDWLKYZAMHT-NSHDSACASA-N 1 0 215.300 1.352 50 30 BDEARO C[C@H]1OCC[C@@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000090107659 177402597 /nfs/dbraw/zinc/40/25/97/177402597.db2.gz WTDSKXBKXRGOMX-RISCZKNCSA-N 1 0 246.310 1.704 50 30 BDEARO C=CC[N@H+](CC(=O)N1CCC1)C1CCCC1 ZINC000084638116 488074051 /nfs/dbraw/zinc/07/40/51/488074051.db2.gz VYMMAHPIFKLPOW-UHFFFAOYSA-N 1 0 222.332 1.649 50 30 BDEARO CCCCNC(=[NH2+])NCCc1ccc(O)cc1 ZINC000069741726 520554889 /nfs/dbraw/zinc/55/48/89/520554889.db2.gz PGSGJZAKLWGIJY-UHFFFAOYSA-N 1 0 235.331 1.639 50 30 BDEARO CN(C)C(=[NH+]CC[S@](=O)C(C)(C)C)N(C)C ZINC000241383295 523968847 /nfs/dbraw/zinc/96/88/47/523968847.db2.gz MUAXYZZRVBLQMO-INIZCTEOSA-N 1 0 247.408 1.013 50 30 BDEARO Cc1ccc2cccc(NC(N)=[NH2+])c2n1 ZINC000061875565 526236639 /nfs/dbraw/zinc/23/66/39/526236639.db2.gz XRMHVGZXXCTUAV-UHFFFAOYSA-N 1 0 200.245 1.448 50 30 BDEARO C=CCSCCNC(=[NH2+])N1CCCCC1 ZINC000097001353 644861914 /nfs/dbraw/zinc/86/19/14/644861914.db2.gz LLLRVUKKEDVSFQ-UHFFFAOYSA-N 1 0 227.377 1.706 50 30 BDEARO N#Cc1cccc(C[NH2+]C[C@H]2COCO2)c1 ZINC000585117045 972146881 /nfs/dbraw/zinc/14/68/81/972146881.db2.gz PVGCXCXQDIIPHT-LBPRGKRZSA-N 1 0 218.256 1.021 50 30 BDEARO CC1(C)CNC(=O)[C@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000585117332 972148925 /nfs/dbraw/zinc/14/89/25/972148925.db2.gz YQVNTVZXWMLABT-GFCCVEGCSA-N 1 0 243.310 1.172 50 30 BDEARO COc1ccc(CCNC(=[NH2+])NCC2CC2)cc1 ZINC000170610561 136215873 /nfs/dbraw/zinc/21/58/73/136215873.db2.gz OXOXHDVOHUHBFE-UHFFFAOYSA-N 1 0 247.342 1.552 50 30 BDEARO C#CCN(C)CCC[NH2+]C[C@@H]1CCSC1 ZINC000382096252 361754695 /nfs/dbraw/zinc/75/46/95/361754695.db2.gz AJPPMNFNJCJHCB-LBPRGKRZSA-N 1 0 226.389 1.284 50 30 BDEARO Cc1cc[n+](CC(=O)N2CCCCC2)c(C)c1 ZINC000002071932 178308503 /nfs/dbraw/zinc/30/85/03/178308503.db2.gz FASOLTLYYYLHEF-UHFFFAOYSA-N 1 0 233.335 1.603 50 30 BDEARO CNC(NCC1(OC)CCCCC1)=[NH+]C ZINC000186885808 349629234 /nfs/dbraw/zinc/62/92/34/349629234.db2.gz ACWXIUZTSUAYTD-UHFFFAOYSA-N 1 0 213.325 1.131 50 30 BDEARO Cn1cc[n+](CC(=O)c2ccccc2)c1 ZINC000013940766 342874541 /nfs/dbraw/zinc/87/45/41/342874541.db2.gz YDOLSEINKBVALM-UHFFFAOYSA-N 1 0 201.249 1.196 50 30 BDEARO CC[NH+]=C(NCCN(C)C1CC1)NCC(C)C ZINC000073278493 345036826 /nfs/dbraw/zinc/03/68/26/345036826.db2.gz RXMNFXIXXLGNFU-UHFFFAOYSA-N 1 0 240.395 1.292 50 30 BDEARO C[C@@H]1CCCC[C@@H]1OCCNC(=[NH2+])N(C)C ZINC000170904112 345872152 /nfs/dbraw/zinc/87/21/52/345872152.db2.gz BTNKPRZCIBGUJB-MNOVXSKESA-N 1 0 227.352 1.458 50 30 BDEARO COC(=O)C[n+]1ccc(Cc2ccccc2)cc1 ZINC000003130599 346295016 /nfs/dbraw/zinc/29/50/16/346295016.db2.gz AQKYRMZMTINBIN-UHFFFAOYSA-N 1 0 242.298 1.738 50 30 BDEARO C=CCC[NH+]1CCC(O[C@@H]2CCOC2)CC1 ZINC000084638111 166261820 /nfs/dbraw/zinc/26/18/20/166261820.db2.gz ZKLWQDWYVLWTRY-CYBMUJFWSA-N 1 0 225.332 1.832 50 30 BDEARO CN(C)C(=[NH2+])NCCc1ccc(F)c(F)c1F ZINC000195559388 347646080 /nfs/dbraw/zinc/64/60/80/347646080.db2.gz SALHBVVRFAIGPV-UHFFFAOYSA-N 1 0 245.248 1.523 50 30 BDEARO C#C[C@@H]([NH2+]C[C@@H](O)c1ccccc1)[C@H]1CCCO1 ZINC000390834404 350135758 /nfs/dbraw/zinc/13/57/58/350135758.db2.gz YDMRTROADGGPEA-RBSFLKMASA-N 1 0 245.322 1.490 50 30 BDEARO C[NH+]=C(NCCCOCC(C)C)N[C@@H]1C[C@H]1C ZINC000095397721 187455318 /nfs/dbraw/zinc/45/53/18/187455318.db2.gz NNRITKKUWBAEGS-VXGBXAGGSA-N 1 0 241.379 1.623 50 30 BDEARO Cc1ccc(C(=O)C[n+]2ccn(C)c2)cc1 ZINC000004905801 191120873 /nfs/dbraw/zinc/12/08/73/191120873.db2.gz RAHXUJLUDCBYKS-UHFFFAOYSA-N 1 0 215.276 1.504 50 30 BDEARO CNC(NCc1c(Cl)cccc1OC)=[NH+]C ZINC000190469178 188080424 /nfs/dbraw/zinc/08/04/24/188080424.db2.gz ODDXMQJKFAEXRV-UHFFFAOYSA-N 1 0 241.722 1.643 50 30 BDEARO C=C(C[NH+](C)C)C(=O)c1ccccc1[N+](=O)[O-] ZINC000073279722 188114822 /nfs/dbraw/zinc/11/48/22/188114822.db2.gz IOPCQMZVGSFLSH-UHFFFAOYSA-N 1 0 234.255 1.895 50 30 BDEARO C=C1[C@H](C[NH3+])[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C ZINC000299738111 188124025 /nfs/dbraw/zinc/12/40/25/188124025.db2.gz RJZWRJGLAKZSDZ-AXFHLTTASA-N 1 0 238.331 1.899 50 30 BDEARO C#CCNC(=O)C[N@@H+](C)[C@@H](C)c1ccc(C)cc1 ZINC000040540611 188216114 /nfs/dbraw/zinc/21/61/14/188216114.db2.gz MSEPLGKQOZOPJH-ZDUSSCGKSA-N 1 0 244.338 1.737 50 30 BDEARO C=C(C)C[NH+]1CCC(NC(=O)C(C)C)CC1 ZINC000058430831 353412014 /nfs/dbraw/zinc/41/20/14/353412014.db2.gz WEZZDDNLOAVPDC-UHFFFAOYSA-N 1 0 224.348 1.799 50 30 BDEARO N#Cc1ccc(C(=O)C[n+]2ccccc2)cc1 ZINC000003124333 181097141 /nfs/dbraw/zinc/09/71/41/181097141.db2.gz QMLWTLXNZBZHCW-UHFFFAOYSA-N 1 0 223.255 1.729 50 30 BDEARO N#Cc1ccc(OCC[NH+]2CCSCC2)cc1 ZINC000034674346 181128038 /nfs/dbraw/zinc/12/80/38/181128038.db2.gz GDUKILXUHCUUSO-UHFFFAOYSA-N 1 0 248.351 1.986 50 30 BDEARO N#Cc1ccc(O[C@@H]2CCC[NH2+]C2)cc1F ZINC000085223910 181129011 /nfs/dbraw/zinc/12/90/11/181129011.db2.gz BRTDLDNCKGWBSU-LLVKDONJSA-N 1 0 220.247 1.828 50 30 BDEARO CC[NH+]1CCN(Cc2cc(C#N)ccc2F)CC1 ZINC000019431013 355008192 /nfs/dbraw/zinc/00/81/92/355008192.db2.gz ZMMZDTUDJLOKNN-UHFFFAOYSA-N 1 0 247.317 1.835 50 30 BDEARO N#Cc1ncn(CCC[NH+]2CCCCC2)c1C#N ZINC000191839357 181176103 /nfs/dbraw/zinc/17/61/03/181176103.db2.gz KAAAKOMIODPLFW-UHFFFAOYSA-N 1 0 243.314 1.502 50 30 BDEARO COc1ccc(OCC#CCn2ccnc2)cc1 ZINC000013153407 355847155 /nfs/dbraw/zinc/84/71/55/355847155.db2.gz UQONXKHRELZPFT-UHFFFAOYSA-N 1 0 242.278 1.974 50 30 BDEARO NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl ZINC000012503139 181323141 /nfs/dbraw/zinc/32/31/41/181323141.db2.gz WDZVGELJXXEGPV-PQMHYQBVSA-N 1 0 231.086 1.601 50 30 world BDEARO NC(=[NH2+])Nc1nc(-c2ccco2)cs1 ZINC000020673439 181324184 /nfs/dbraw/zinc/32/41/84/181324184.db2.gz WVJWYTSIHKZPBU-UHFFFAOYSA-N 1 0 208.246 1.308 50 30 BDEARO COCCNC(=[NH2+])Nc1ccc(C)cc1 ZINC000225544338 371554708 /nfs/dbraw/zinc/55/47/08/371554708.db2.gz IUVBFMQAGJTLKV-UHFFFAOYSA-N 1 0 207.277 1.368 50 30 BDEARO CCCNC(=[NH2+])NCCCOCC(C)C ZINC000069569055 169183315 /nfs/dbraw/zinc/18/33/15/169183315.db2.gz TVOIDFCKGVVKLW-UHFFFAOYSA-N 1 0 215.341 1.363 50 30 BDEARO C=CCOc1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000002873870 383990866 /nfs/dbraw/zinc/99/08/66/383990866.db2.gz HAUINSWBAGEFPN-UHFFFAOYSA-N 1 0 248.326 1.543 50 30 BDEARO CC#CC[N@H+]1CC=C(C[C@H](C)NC(=O)CC)CC1 ZINC000067967415 384093908 /nfs/dbraw/zinc/09/39/08/384093908.db2.gz DFVZUVSOMMIDQE-ZDUSSCGKSA-N 1 0 248.370 1.947 50 30 BDEARO C[C@@H](NC[C@@H](O)C[NH+](C)C)c1cccc(C#N)c1 ZINC000097034516 384293582 /nfs/dbraw/zinc/29/35/82/384293582.db2.gz IIRPFEJBJOXGEY-BXUZGUMPSA-N 1 0 247.342 1.131 50 30 BDEARO N#Cc1ccc(C2(O)CC[NH2+]CC2)cc1 ZINC000060015119 384392212 /nfs/dbraw/zinc/39/22/12/384392212.db2.gz WKBHGQDRVYFORB-UHFFFAOYSA-N 1 0 202.257 1.129 50 30 BDEARO N#C[C@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000019803231 384540678 /nfs/dbraw/zinc/54/06/78/384540678.db2.gz BHGROGKAGDDTQA-GFCCVEGCSA-N 1 0 201.273 1.156 50 30 BDEARO CCOCC[N@@H+]1CCN([C@@H](C)CC#N)C[C@H]1C ZINC000247136657 384852792 /nfs/dbraw/zinc/85/27/92/384852792.db2.gz KQHKEJWOVFHYPY-QWHCGFSZSA-N 1 0 239.363 1.331 50 30 BDEARO CCc1ccc2nc(NC(N)=[NH2+])sc2c1 ZINC000085389184 384941361 /nfs/dbraw/zinc/94/13/61/384941361.db2.gz BMERZALZHLQKGY-UHFFFAOYSA-N 1 0 220.301 1.764 50 30 BDEARO CS/C(=[NH+]\C1CC1)N1CCOCC1 ZINC000032627814 385176048 /nfs/dbraw/zinc/17/60/48/385176048.db2.gz ZBTZSFRSDLTBCD-KTKRTIGZSA-N 1 0 200.307 1.200 50 30 BDEARO C=C(C)C[N@@H+](CC(=O)OC)C1CCCC1 ZINC000167613918 385243940 /nfs/dbraw/zinc/24/39/40/385243940.db2.gz GRRGLAHTLQHVDA-UHFFFAOYSA-N 1 0 211.305 1.980 50 30 BDEARO CN(CCCNC(=[NH2+])NC1CC1)c1ccccc1 ZINC000052041003 385622607 /nfs/dbraw/zinc/62/26/07/385622607.db2.gz YNUKKSSFHYKPSS-UHFFFAOYSA-N 1 0 246.358 1.580 50 30 BDEARO CCc1nc(C#N)cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)n1 ZINC000308245414 386202392 /nfs/dbraw/zinc/20/23/92/386202392.db2.gz YKFCVEBQISVHJV-AOOOYVTPSA-N 1 0 245.330 1.097 50 30 BDEARO C#CC[N@@H+](C)CCOc1ccc(OC)cc1 ZINC000058087334 386290679 /nfs/dbraw/zinc/29/06/79/386290679.db2.gz PJPHRSJBMYPDDH-UHFFFAOYSA-N 1 0 219.284 1.639 50 30 BDEARO C#CC[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000048571800 386577824 /nfs/dbraw/zinc/57/78/24/386577824.db2.gz HVUOTQIRNKCSHW-UHFFFAOYSA-N 1 0 242.322 1.970 50 30 BDEARO C=CCC(O)(CC=C)C[NH2+][C@@H]1CCSC1 ZINC000065381577 386640543 /nfs/dbraw/zinc/64/05/43/386640543.db2.gz GWSHKJROKNIDLX-LLVKDONJSA-N 1 0 227.373 1.965 50 30 BDEARO C=CCOCCOCC[C@@H]1CCCC[NH2+]1 ZINC000042772084 386693776 /nfs/dbraw/zinc/69/37/76/386693776.db2.gz MEGXHGMYHLTZOF-LBPRGKRZSA-N 1 0 213.321 1.738 50 30 BDEARO C=C(C)CN1CC[N@H+](C[C@@H](C)O)[C@@H](CC)C1 ZINC000072267418 387122784 /nfs/dbraw/zinc/12/27/84/387122784.db2.gz WABYGVUMEMDYQB-OLZOCXBDSA-N 1 0 226.364 1.340 50 30 BDEARO CNC(NC[C@@H](c1cccs1)N(C)C)=[NH+]C ZINC000058112182 387423108 /nfs/dbraw/zinc/42/31/08/387423108.db2.gz VDMXIQNDWMRXCB-VIFPVBQESA-N 1 0 240.376 1.146 50 30 BDEARO CCOCCN1CC[NH+](CCCCC#N)CC1 ZINC000071864735 388447589 /nfs/dbraw/zinc/44/75/89/388447589.db2.gz DFEJMUGEBCYYCO-UHFFFAOYSA-N 1 0 239.363 1.334 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[NH2+]CCS(C)(=O)=O ZINC000095421217 388770181 /nfs/dbraw/zinc/77/01/81/388770181.db2.gz NKHPRGGQSSVCAV-VHSXEESVSA-N 1 0 219.350 1.221 50 30 BDEARO C=CC[C@H](C)[C@H](C)[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000097084380 388832759 /nfs/dbraw/zinc/83/27/59/388832759.db2.gz OYUOCBIJPCJSRR-YFKTTZPYSA-N 1 0 241.331 1.195 50 30 BDEARO C=CCNC(=O)C[NH2+][C@@H]1CC(C)(C)C[C@@H]1C ZINC000193146181 134594770 /nfs/dbraw/zinc/59/47/70/134594770.db2.gz HVKVDVOLCZNDGD-WDEREUQCSA-N 1 0 224.348 1.703 50 30 BDEARO C#CC[N@H+]1CCC[C@@H](CNC(=O)CCC)C1 ZINC000084739892 166171830 /nfs/dbraw/zinc/17/18/30/166171830.db2.gz WNNLMTQGWJIJIC-LBPRGKRZSA-N 1 0 222.332 1.248 50 30 BDEARO C#C[C@@H](C[NH+]1CCCCC1)N1CCCCC1 ZINC000020033145 166212405 /nfs/dbraw/zinc/21/24/05/166212405.db2.gz GTCGNFDJRRVHIB-AWEZNQCLSA-N 1 0 220.360 1.960 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000230171984 166302868 /nfs/dbraw/zinc/30/28/68/166302868.db2.gz JZDDUWCUHABRTD-XQQFMLRXSA-N 1 0 227.348 1.406 50 30 BDEARO C=CCN(CCc1ccccc1)C(=O)C[NH3+] ZINC000237944904 166343031 /nfs/dbraw/zinc/34/30/31/166343031.db2.gz ZIGZXLILMJPFBJ-UHFFFAOYSA-N 1 0 218.300 1.202 50 30 BDEARO C=CCN(Cc1cccs1)C(=O)[C@@H](C)[NH3+] ZINC000225446884 166346801 /nfs/dbraw/zinc/34/68/01/166346801.db2.gz XIOXDRFSLGTHHZ-SECBINFHSA-N 1 0 224.329 1.610 50 30 BDEARO C=CCN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069630565 166354980 /nfs/dbraw/zinc/35/49/80/166354980.db2.gz BJGSTTHESVKNOV-GFCCVEGCSA-N 1 0 226.364 1.197 50 30 BDEARO C=CC[NH2+]CCOc1ccc(C#N)cc1 ZINC000006701034 166399777 /nfs/dbraw/zinc/39/97/77/166399777.db2.gz LBVCOBWCSZEPNB-UHFFFAOYSA-N 1 0 202.257 1.713 50 30 BDEARO CC1=C[C@H](C)[C@H](CN=NC(N)=[NH2+])[C@H](C)C1 ZINC000004812727 168131852 /nfs/dbraw/zinc/13/18/52/168131852.db2.gz ZAIQQVUSAHLLDH-XXSXKJDKSA-N 1 0 208.309 1.694 50 30 BDEARO CC1CCN(C(=[NH2+])NC[C@H]2CCC=CO2)CC1 ZINC000253392975 168169735 /nfs/dbraw/zinc/16/97/35/168169735.db2.gz OIOCPBBGDRRYDH-GFCCVEGCSA-N 1 0 237.347 1.726 50 30 BDEARO C[C@@H](O)C[N@H+](C)Cc1cc(C#N)cs1 ZINC000130734058 411437127 /nfs/dbraw/zinc/43/71/27/411437127.db2.gz XXUPWFSCRWUWEJ-MRVPVSSYSA-N 1 0 210.302 1.432 50 30 BDEARO CCNC(NCCCc1ccccn1)=[NH+]CC ZINC000225492932 170042194 /nfs/dbraw/zinc/04/21/94/170042194.db2.gz GINNHCGPNMZKCM-UHFFFAOYSA-N 1 0 234.347 1.589 50 30 BDEARO CCOC(=O)NCC#CC[NH+]1CCCCC1 ZINC000075164771 170240636 /nfs/dbraw/zinc/24/06/36/170240636.db2.gz QLBKKPUDARBVGB-UHFFFAOYSA-N 1 0 224.304 1.222 50 30 BDEARO CNC(NCCC1Cc2ccccc2C1)=[NH+]C ZINC000097229788 173211093 /nfs/dbraw/zinc/21/10/93/173211093.db2.gz LKEOREJJJGSMLZ-UHFFFAOYSA-N 1 0 231.343 1.586 50 30 BDEARO CNC(NC[C@H](C)N(C)c1ccccc1)=[NH+]C ZINC000097000435 173211561 /nfs/dbraw/zinc/21/15/61/173211561.db2.gz ZGRFPJDBXDEKAP-NSHDSACASA-N 1 0 234.347 1.306 50 30 BDEARO COCCN1CC[N@H+](CCCCC#N)C[C@H]1C ZINC000069840389 174310614 /nfs/dbraw/zinc/31/06/14/174310614.db2.gz MNMXGUZEJODFTB-CYBMUJFWSA-N 1 0 239.363 1.333 50 30 BDEARO COc1ccc([C@@H](CNCCC#N)[NH+](C)C)cc1 ZINC000022037953 175178383 /nfs/dbraw/zinc/17/83/83/175178383.db2.gz CARWOZBDQGZOLF-CQSZACIVSA-N 1 0 247.342 1.801 50 30 BDEARO C[C@H]1CN(Cc2ccc(C#N)cc2)CC[NH2+]1 ZINC000083813973 177262417 /nfs/dbraw/zinc/26/24/17/177262417.db2.gz FJOMKZCZBVJOKH-NSHDSACASA-N 1 0 215.300 1.352 50 30 BDEARO CCC#CC[NH+]1CCC(c2nc(C)n[nH]2)CC1 ZINC000670451569 487503106 /nfs/dbraw/zinc/50/31/06/487503106.db2.gz BHPVTNPNOSIEAY-UHFFFAOYSA-N 1 0 232.331 1.706 50 30 BDEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCCC1 ZINC000012421408 518352098 /nfs/dbraw/zinc/35/20/98/518352098.db2.gz HPMKZAIQFDBENL-OLZOCXBDSA-N 1 0 225.332 1.262 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H](C)[C@@H]1CO ZINC000252487510 518725279 /nfs/dbraw/zinc/72/52/79/518725279.db2.gz YPBAZLVAFLAQDD-AVGNSLFASA-N 1 0 227.348 1.406 50 30 BDEARO CCN(CC)C(=[NH2+])NCCc1ccsc1 ZINC000170903879 520436516 /nfs/dbraw/zinc/43/65/16/520436516.db2.gz NCYLTAKTZWKKFR-UHFFFAOYSA-N 1 0 225.361 1.947 50 30 BDEARO CN(C)C(=[NH+]CCc1ccsc1)N(C)C ZINC000252497997 523969072 /nfs/dbraw/zinc/96/90/72/523969072.db2.gz QTNLCKJXQUPOPP-UHFFFAOYSA-N 1 0 225.361 1.770 50 30 BDEARO COc1ccc(F)cc1CNC(=[NH2+])N(C)C ZINC000186864423 524303036 /nfs/dbraw/zinc/30/30/36/524303036.db2.gz OTLFNTQGDUYSJY-UHFFFAOYSA-N 1 0 225.267 1.211 50 30 BDEARO Cn1cc[n+](C)c1COc1ccc(C=NO)cc1 ZINC000242722778 527332860 /nfs/dbraw/zinc/33/28/60/527332860.db2.gz XUNSJOGPFZUWRO-UHFFFAOYSA-O 1 0 246.290 1.237 50 30 BDEARO Nc1cc[nH+]cc1C(=NO)c1ccccc1 ZINC000252624508 527534896 /nfs/dbraw/zinc/53/48/96/527534896.db2.gz PPFBNKWEGZCLQJ-UHFFFAOYSA-N 1 0 213.240 1.890 50 30 BDEARO CCC[NH+](CCC)CCCNC(=O)/C=N\O ZINC000005005593 635183639 /nfs/dbraw/zinc/18/36/39/635183639.db2.gz CRBCXFCIMKPIKH-RAXLEYEMSA-N 1 0 229.324 1.075 50 30 BDEARO CC(=O)O[C@@H](C)CC#CC[NH+]1CCCC1 ZINC000002472326 642364656 /nfs/dbraw/zinc/36/46/56/642364656.db2.gz LURRSPSUISZTCL-NSHDSACASA-N 1 0 209.289 1.427 50 30 BDEARO CCn1cc(C[N@H+](C)C[C@H]2CCCO2)cc1C#N ZINC000826773295 968677521 /nfs/dbraw/zinc/67/75/21/968677521.db2.gz FIMLGWPYLHXHIU-CQSZACIVSA-N 1 0 247.342 1.990 50 30 BDEARO CCn1cc(C[N@H+](C)C[C@@H]2CCCO2)cc1C#N ZINC000826773294 968680072 /nfs/dbraw/zinc/68/00/72/968680072.db2.gz FIMLGWPYLHXHIU-AWEZNQCLSA-N 1 0 247.342 1.990 50 30 BDEARO N#Cc1ccnc(O[C@@H]2C[NH+]3CCC2CC3)c1 ZINC000585654739 973928315 /nfs/dbraw/zinc/92/83/15/973928315.db2.gz LCTJJKXIGCTTJV-GFCCVEGCSA-N 1 0 229.283 1.426 50 30 BDEARO CC[NH+]=C(NCCSC)NC1CC1 ZINC000170621445 361891418 /nfs/dbraw/zinc/89/14/18/361891418.db2.gz JLJZMYRNPZQWSA-UHFFFAOYSA-N 1 0 201.339 1.067 50 30 BDEARO C#CCNC(=O)C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000040466238 538971489 /nfs/dbraw/zinc/97/14/89/538971489.db2.gz BSQWOAIKHSTTBD-STQMWFEESA-N 1 0 234.343 1.390 50 30 BDEARO N#CCN1CCC[C@@H]([NH+]2CCCCCC2)C1 ZINC000069873524 343045359 /nfs/dbraw/zinc/04/53/59/343045359.db2.gz STRKKPCDOCZNNH-CYBMUJFWSA-N 1 0 221.348 1.850 50 30 BDEARO C=CCNC(=[NH+]CCOC)N1CCC[C@H](C)C1 ZINC000072876403 344381060 /nfs/dbraw/zinc/38/10/60/344381060.db2.gz IEAVVVRNKDMWKC-LBPRGKRZSA-N 1 0 239.363 1.496 50 30 BDEARO CCc1ccccc1CNC(NC)=[NH+]C ZINC000077965310 345874847 /nfs/dbraw/zinc/87/48/47/345874847.db2.gz RQQMJHWARBUTAP-UHFFFAOYSA-N 1 0 205.305 1.544 50 30 BDEARO C=CCCCCC[N@H+]1CCCN(C(N)=O)CC1 ZINC000193328575 346162594 /nfs/dbraw/zinc/16/25/94/346162594.db2.gz PXXIWRYTCXXKFL-UHFFFAOYSA-N 1 0 239.363 1.819 50 30 BDEARO CNC(=[NH2+])NCC1(c2ccccc2C)CC1 ZINC000066246762 347247544 /nfs/dbraw/zinc/24/75/44/347247544.db2.gz CMEUYWNUDSAJKT-UHFFFAOYSA-N 1 0 217.316 1.561 50 30 BDEARO C[C@H]1C[C@H](CCNC(=[NH2+])N(C)C)CCO1 ZINC000195559398 347646046 /nfs/dbraw/zinc/64/60/46/347646046.db2.gz RCZJQITUFPLRSK-VHSXEESVSA-N 1 0 213.325 1.068 50 30 BDEARO CC(C)NC(=[NH2+])NC[C@H]1CCCSC1 ZINC000262297007 535124218 /nfs/dbraw/zinc/12/42/18/535124218.db2.gz JFGVRUGHCYYIBB-SECBINFHSA-N 1 0 215.366 1.442 50 30 BDEARO CNC(NCC[C@@H](C)c1ccc(OC)cc1)=[NH+]C ZINC000097212635 187500947 /nfs/dbraw/zinc/50/09/47/187500947.db2.gz MNKKWPILSGLKQP-LLVKDONJSA-N 1 0 249.358 1.984 50 30 BDEARO CC(=NNC1=[NH+]CCN1)c1ccc(Cl)cc1 ZINC000004323705 188101626 /nfs/dbraw/zinc/10/16/26/188101626.db2.gz CYSLUAJSODAFTP-OVCLIPMQSA-N 1 0 236.706 1.613 50 30 BDEARO C#CCCCOc1cc(C(N)=[NH2+])ccn1 ZINC000263622731 188087640 /nfs/dbraw/zinc/08/76/40/188087640.db2.gz AJMXYYMXSFIQAE-UHFFFAOYSA-N 1 0 203.245 1.158 50 30 BDEARO C=CCC(C)(C)C[N@H+]1CCC(=O)NC[C@H]1C ZINC000067559718 188110064 /nfs/dbraw/zinc/11/00/64/188110064.db2.gz MSVWIIYYNJBABM-LLVKDONJSA-N 1 0 224.348 1.799 50 30 BDEARO CC(C)C1=CC(=NNC(N)=[NH2+])C=C(C(C)C)C1=O ZINC000033837783 188111189 /nfs/dbraw/zinc/11/11/89/188111189.db2.gz NWHNFVRRWOGYKI-UHFFFAOYSA-N 1 0 248.330 1.573 50 30 BDEARO CC(=O)NCC#CC[N@@H+](C)Cc1ccccc1 ZINC000075165099 188114824 /nfs/dbraw/zinc/11/48/24/188114824.db2.gz GHUGNCIKTFARRJ-UHFFFAOYSA-N 1 0 230.311 1.258 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000040473962 188118243 /nfs/dbraw/zinc/11/82/43/188118243.db2.gz TXDDMPNPIMTGPM-STQMWFEESA-N 1 0 249.358 1.671 50 30 BDEARO CC(C)(CC(N)=O)[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000097112802 188149323 /nfs/dbraw/zinc/14/93/23/188149323.db2.gz VEKZIWMYXHYMJA-UHFFFAOYSA-N 1 0 249.289 1.441 50 30 BDEARO C=CC[C@H](C)[C@H](C)[NH2+]CCS(C)(=O)=O ZINC000095421219 188187865 /nfs/dbraw/zinc/18/78/65/188187865.db2.gz NKHPRGGQSSVCAV-UWVGGRQHSA-N 1 0 219.350 1.221 50 30 BDEARO C=C(C)C[NH2+][C@H](C(=O)N1CCOCC1)C(C)C ZINC000096492106 188223627 /nfs/dbraw/zinc/22/36/27/188223627.db2.gz KLSZXPXVADRZLM-LBPRGKRZSA-N 1 0 240.347 1.036 50 30 BDEARO C#CCNC(=O)CN1CCc2sccc2[C@H]1C ZINC000007878996 188225549 /nfs/dbraw/zinc/22/55/49/188225549.db2.gz IJSORYLPRLVUKU-SNVBAGLBSA-N 1 0 248.351 1.417 50 30 BDEARO CCc1nc(NC(N)=[NH2+])nc2ccccc21 ZINC000004020916 363365509 /nfs/dbraw/zinc/36/55/09/363365509.db2.gz KFCKFSMNYWPVHO-UHFFFAOYSA-N 1 0 215.260 1.097 50 30 BDEARO N#Cc1ccc([C@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000065535806 181131201 /nfs/dbraw/zinc/13/12/01/181131201.db2.gz JLWMLKHWMMGNHX-GFCCVEGCSA-N 1 0 224.267 1.516 50 30 BDEARO N#Cc1cccc(OCC[N@H+]2CCC[C@H](O)C2)c1 ZINC000042337745 181142753 /nfs/dbraw/zinc/14/27/53/181142753.db2.gz RSMCHKIPAOAZOK-ZDUSSCGKSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1ccccc1OC1CC[NH2+]CC1 ZINC000012359873 181148894 /nfs/dbraw/zinc/14/88/94/181148894.db2.gz OIFRRCRLKBGBKR-UHFFFAOYSA-N 1 0 202.257 1.689 50 30 BDEARO C=CCc1ccccc1OC[C@@H](O)C[NH2+]C ZINC000000795265 355899467 /nfs/dbraw/zinc/89/94/67/355899467.db2.gz DTFPUFZXVSZQHE-LBPRGKRZSA-N 1 0 221.300 1.374 50 30 BDEARO C[C@@H](Cn1cccn1)[NH2+]CCCCC#N ZINC000049578514 356489848 /nfs/dbraw/zinc/48/98/48/356489848.db2.gz CORMYOAMXQGATI-NSHDSACASA-N 1 0 206.293 1.555 50 30 BDEARO CNC(NCc1cc(C)c(F)c(C)c1)=[NH+]C ZINC000095964726 538611508 /nfs/dbraw/zinc/61/15/08/538611508.db2.gz VZJIJEJCFGOZPF-UHFFFAOYSA-N 1 0 223.295 1.737 50 30 BDEARO CCN(CC)C(=[NH2+])NCCc1ccccn1 ZINC000104153108 358195986 /nfs/dbraw/zinc/19/59/86/358195986.db2.gz LJIORXREPVFSKP-UHFFFAOYSA-N 1 0 220.320 1.281 50 30 BDEARO CCc1nc(NC(N)=[NH2+])nc2cc(C)ccc21 ZINC000019340632 359928631 /nfs/dbraw/zinc/92/86/31/359928631.db2.gz ZLYKXRQYXIZACU-UHFFFAOYSA-N 1 0 229.287 1.406 50 30 biogenic BDEARO C#C[C@H]([NH2+][C@@H]1CC[C@@H](C)C1)[C@@H]1CCCO1 ZINC000170084545 361388805 /nfs/dbraw/zinc/38/88/05/361388805.db2.gz VFBFWHCAKXKXKZ-NDBYEHHHSA-N 1 0 207.317 1.945 50 30 BDEARO CNC(=[NH2+])NCCOc1ccc(C(C)C)cc1 ZINC000195522840 361697763 /nfs/dbraw/zinc/69/77/63/361697763.db2.gz CMZZJRITSBNPNU-UHFFFAOYSA-N 1 0 235.331 1.723 50 30 BDEARO [NH2+]=C(NCCc1cccc(Cl)c1)NC1CC1 ZINC000195529749 361697884 /nfs/dbraw/zinc/69/78/84/361697884.db2.gz DHRBWUWHHDYLTQ-UHFFFAOYSA-N 1 0 237.734 1.949 50 30 BDEARO COC[C@H](C)[NH2+]Cc1cccc(C#N)c1 ZINC000019904485 371198760 /nfs/dbraw/zinc/19/87/60/371198760.db2.gz BPWAKZMWWKJRDQ-JTQLQIEISA-N 1 0 204.273 1.683 50 30 BDEARO O=C(NCC#CC[NH+]1CCCC1)C1CCCCC1 ZINC000075164584 182121057 /nfs/dbraw/zinc/12/10/57/182121057.db2.gz BOXUHNKKTVQTEY-UHFFFAOYSA-N 1 0 248.370 1.782 50 30 BDEARO CCC[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000095954917 169194779 /nfs/dbraw/zinc/19/47/79/169194779.db2.gz LSQMWEMCZSKHSA-UHFFFAOYSA-N 1 0 244.342 1.875 50 30 BDEARO Cn1cc([C@@H]2CCC[N@@H+]2CCCC#N)cn1 ZINC000069977911 383856447 /nfs/dbraw/zinc/85/64/47/383856447.db2.gz IGSBQKDKPREYTA-LBPRGKRZSA-N 1 0 218.304 1.861 50 30 BDEARO CC(=O)N1CCN(CCCC#N)C(C)(C)C1 ZINC000095986104 383873798 /nfs/dbraw/zinc/87/37/98/383873798.db2.gz HZGWUXZXBFQGKE-UHFFFAOYSA-N 1 0 223.320 1.233 50 30 BDEARO CC(=O)c1ccc[n+](CC(=O)C(C)(C)C)c1 ZINC000004655527 384072074 /nfs/dbraw/zinc/07/20/74/384072074.db2.gz JBVUGGXVUODMDR-UHFFFAOYSA-N 1 0 220.292 1.792 50 30 BDEARO N#Cc1ccc(C[NH2+][C@@H]2CCOC2)cc1F ZINC000334740319 384157146 /nfs/dbraw/zinc/15/71/46/384157146.db2.gz VTJNUZPPABRGLK-LLVKDONJSA-N 1 0 220.247 1.576 50 30 BDEARO CC(C)C[C@@](C)([NH2+]CCCCC#N)C(N)=O ZINC000071920947 384199444 /nfs/dbraw/zinc/19/94/44/384199444.db2.gz ZJRZCKRRFDLNCI-GFCCVEGCSA-N 1 0 225.336 1.560 50 30 BDEARO CCNC(=[NH2+])N[C@H]1CC[C@H](SC)C1 ZINC000072791092 384383101 /nfs/dbraw/zinc/38/31/01/384383101.db2.gz SSKAJTSKEVHBGZ-YUMQZZPRSA-N 1 0 201.339 1.195 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017326481 385553755 /nfs/dbraw/zinc/55/37/55/385553755.db2.gz AVQVQPZTILIIJJ-UHFFFAOYSA-N 1 0 241.638 1.065 50 30 BDEARO C[N+]12CCC(CC1)C(=O)[C@@H]2COc1ccccc1 ZINC000001798152 385737082 /nfs/dbraw/zinc/73/70/82/385737082.db2.gz JLBLZZJTBWRDKZ-UGWHAMFMSA-N 1 0 246.330 1.873 50 30 BDEARO C=CC[C@@]1(CO)CCC[N@@H+](CCCOC)C1 ZINC000091645496 386303508 /nfs/dbraw/zinc/30/35/08/386303508.db2.gz MOAFODMDARJARL-CYBMUJFWSA-N 1 0 227.348 1.674 50 30 BDEARO C#C[C@]1(O)C[C@H](c2ccccc2)[N@H+](C)C[C@@]1(C)O ZINC000001408432 386319027 /nfs/dbraw/zinc/31/90/27/386319027.db2.gz CCFDMNFFOBENMZ-KFWWJZLASA-N 1 0 245.322 1.179 50 30 BDEARO CCNC(NCc1ccsc1)=[NH+]CC ZINC000195529781 388166365 /nfs/dbraw/zinc/16/63/65/388166365.db2.gz BEUMEAJUXONKBC-UHFFFAOYSA-N 1 0 211.334 1.823 50 30 BDEARO C=C(C)CN1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000057568790 388363357 /nfs/dbraw/zinc/36/33/57/388363357.db2.gz HHHMMOOTGFSLMB-CYBMUJFWSA-N 1 0 224.348 1.359 50 30 BDEARO CO[C@@H](CNC(=[NH2+])N1CCCCCC1)C(C)C ZINC000195539985 388479149 /nfs/dbraw/zinc/47/91/49/388479149.db2.gz PZPHPCZEHJWKFK-LBPRGKRZSA-N 1 0 241.379 1.848 50 30 BDEARO C=CC[NH2+][C@@H](C)CS(=O)(=O)c1ccccc1 ZINC000130710671 388572052 /nfs/dbraw/zinc/57/20/52/388572052.db2.gz GYTWEUIEWZDOIM-NSHDSACASA-N 1 0 239.340 1.624 50 30 BDEARO CN(C)CC[NH2+]CCCOc1ccccc1C#N ZINC000020418789 388767540 /nfs/dbraw/zinc/76/75/40/388767540.db2.gz VURQMZWBHOAIMQ-UHFFFAOYSA-N 1 0 247.342 1.478 50 30 BDEARO CC#CCCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000095945456 388791314 /nfs/dbraw/zinc/79/13/14/388791314.db2.gz DSJGEYDAMBLJPW-GFCCVEGCSA-N 1 0 222.332 1.377 50 30 BDEARO CCNC(NC[C@]1(C)CCCS1)=[NH+]CC ZINC000097227743 388835394 /nfs/dbraw/zinc/83/53/94/388835394.db2.gz VIMBKUHTMFPBJO-NSHDSACASA-N 1 0 229.393 1.847 50 30 BDEARO C[C@@H]1[C@@H]2CCC[N@@H+]2CCN1c1ncccc1C#N ZINC000032581024 132268283 /nfs/dbraw/zinc/26/82/83/132268283.db2.gz JOHWDQNQNNBMSP-YPMHNXCESA-N 1 0 242.326 1.626 50 30 BDEARO C#CCOc1ccc(N2CC[NH2+]CC2)cc1 ZINC000035650821 132268596 /nfs/dbraw/zinc/26/85/96/132268596.db2.gz XDJOTJOPNDPCTB-UHFFFAOYSA-N 1 0 216.284 1.108 50 30 BDEARO N#Cc1ccc(N2CCC([NH3+])CC2)cc1 ZINC000036754940 132342507 /nfs/dbraw/zinc/34/25/07/132342507.db2.gz IPHZXPNIIVSIEK-UHFFFAOYSA-N 1 0 201.273 1.486 50 30 BDEARO CC(C)[NH2+]C[C@@H](O)c1ccc(N)c(C#N)c1 ZINC000000002307 167111822 /nfs/dbraw/zinc/11/18/22/167111822.db2.gz BUXRLJCGHZZYNE-GFCCVEGCSA-N 1 0 219.288 1.172 50 30 in-man BDEARO C#CC[N@@H+](C)[C@H](C)CNC(=O)OC(C)(C)C ZINC000084638447 166159933 /nfs/dbraw/zinc/15/99/33/166159933.db2.gz HRTHEUYJHOPYHW-SNVBAGLBSA-N 1 0 226.320 1.465 50 30 BDEARO C=CCC[C@H](CC)[NH2+][C@H]1CCCNC1=O ZINC000095421377 166301075 /nfs/dbraw/zinc/30/10/75/166301075.db2.gz LSILJJFZXCVLHR-QWRGUYRKSA-N 1 0 210.321 1.599 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@@H]1C(C)(C)O ZINC000110698829 166302896 /nfs/dbraw/zinc/30/28/96/166302896.db2.gz ZQPBUUQXJBQKMX-NWDGAFQWSA-N 1 0 227.348 1.549 50 30 BDEARO C=CCC[C@H](O)C[NH+]1CCN(C2CC2)CC1 ZINC000095966191 166304598 /nfs/dbraw/zinc/30/45/98/166304598.db2.gz HHNQZBDIHLEDQU-ZDUSSCGKSA-N 1 0 224.348 1.094 50 30 BDEARO C=CCN(CC#Cc1ccccc1)C(=O)C[NH2+]C ZINC000055183342 166322431 /nfs/dbraw/zinc/32/24/31/166322431.db2.gz KAGJWRBXCAVCDP-UHFFFAOYSA-N 1 0 242.322 1.272 50 30 BDEARO C=CCNC(NCc1ccsc1)=[NH+]C ZINC000195529944 166348697 /nfs/dbraw/zinc/34/86/97/166348697.db2.gz XTICXOLRJICJLG-UHFFFAOYSA-N 1 0 209.318 1.599 50 30 BDEARO C=CC[NH+]1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039992540 166356386 /nfs/dbraw/zinc/35/63/86/166356386.db2.gz AJHHYSJAZABBLD-UHFFFAOYSA-N 1 0 246.354 1.999 50 30 BDEARO C=CCOc1ccccc1NC(=O)NCC[NH2+]C ZINC000096163478 411190120 /nfs/dbraw/zinc/19/01/20/411190120.db2.gz DTQTUDFYKPKHBJ-UHFFFAOYSA-N 1 0 249.314 1.592 50 30 BDEARO CC[C@H](C#CC[NH+](CC)CC)OC(C)=O ZINC000003669703 171217947 /nfs/dbraw/zinc/21/79/47/171217947.db2.gz PVJSISAHRZNWAJ-GFCCVEGCSA-N 1 0 211.305 1.673 50 30 BDEARO CN(C)C(=[NH+]C[C@H]1CC=CCC1)N(C)C ZINC000195529975 172353322 /nfs/dbraw/zinc/35/33/22/172353322.db2.gz SGJOCDJRJCNMTB-NSHDSACASA-N 1 0 209.337 1.822 50 30 BDEARO C[NH+]1CCN(Cc2ccc(C#N)cc2Cl)CC1 ZINC000019958349 173086741 /nfs/dbraw/zinc/08/67/41/173086741.db2.gz IFIJMTKMWMFGOX-UHFFFAOYSA-N 1 0 249.745 1.959 50 30 BDEARO C[N@@H+]1CC[C@H](Oc2cnccc2C#N)C1 ZINC000034134426 173156262 /nfs/dbraw/zinc/15/62/62/173156262.db2.gz HFIPMKDJGNOZBI-JTQLQIEISA-N 1 0 203.245 1.036 50 30 BDEARO CNC(NCc1ccc2c(c1)CCC2)=[NH+]C ZINC000097199630 173211377 /nfs/dbraw/zinc/21/13/77/173211377.db2.gz HTLNPKVACVXDDY-UHFFFAOYSA-N 1 0 217.316 1.470 50 30 BDEARO COCC[N@H+](C)Cc1ccc(C#N)cc1 ZINC000042240481 174280243 /nfs/dbraw/zinc/28/02/43/174280243.db2.gz BLJJIBLNFNMDFO-UHFFFAOYSA-N 1 0 204.273 1.636 50 30 BDEARO COc1ccc(C(C)=NNC2=[NH+]CCCN2)cc1 ZINC000049942669 175045553 /nfs/dbraw/zinc/04/55/53/175045553.db2.gz ROWXTMJGLPVQPL-MHWRWJLKSA-N 1 0 246.314 1.358 50 30 BDEARO COc1ccccc1CNC1=[NH+]CCC1 ZINC000002659324 175319666 /nfs/dbraw/zinc/31/96/66/175319666.db2.gz LGBBLXZEGDPQJZ-UHFFFAOYSA-N 1 0 204.273 1.977 50 30 BDEARO C[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1[NH+](C)C ZINC000078895452 176242253 /nfs/dbraw/zinc/24/22/53/176242253.db2.gz MWGLVJFOXORZIY-NEPJUHHUSA-N 1 0 249.358 1.479 50 30 BDEARO C[C@H]1C[C@@H]([NH3+])CCN1C(=O)c1ccc(C#N)cc1 ZINC000131646542 177327890 /nfs/dbraw/zinc/32/78/90/177327890.db2.gz ZNFFCOQGIYBELZ-GWCFXTLKSA-N 1 0 243.310 1.510 50 30 BDEARO C#CCNC(=[NH+]CC)N1CCC(OCC)CC1 ZINC000083866912 487953931 /nfs/dbraw/zinc/95/39/31/487953931.db2.gz QOQRPBPRIZETQX-UHFFFAOYSA-N 1 0 237.347 1.086 50 30 BDEARO C#C[C@H]([NH2+][C@H]1CCSC1)[C@H]1CCCO1 ZINC000253369671 518356538 /nfs/dbraw/zinc/35/65/38/518356538.db2.gz GNSOQTQCFDJZEQ-GARJFASQSA-N 1 0 211.330 1.262 50 30 BDEARO C=CCC[C@@H](CC)[NH2+]Cc1nncn1C ZINC000095967284 518710435 /nfs/dbraw/zinc/71/04/35/518710435.db2.gz OPPYXFVOSYOUFS-SNVBAGLBSA-N 1 0 208.309 1.650 50 30 BDEARO C=CCN(C)CC[N@@H+](CC)CCC(C)(C)O ZINC000252502249 518742258 /nfs/dbraw/zinc/74/22/58/518742258.db2.gz UONVDGIBUKNOJF-UHFFFAOYSA-N 1 0 228.380 1.587 50 30 BDEARO CCNC(NC[C@@H]1COc2ccccc2O1)=[NH+]C ZINC000073714538 644186666 /nfs/dbraw/zinc/18/66/66/644186666.db2.gz LPLUNUQRUVEOGS-SNVBAGLBSA-N 1 0 249.314 1.011 50 30 BDEARO Cc1cc(CNC(=[NH2+])N2CCCCC2)ncn1 ZINC000097229902 644885431 /nfs/dbraw/zinc/88/54/31/644885431.db2.gz KDPYSVQVECGZLG-UHFFFAOYSA-N 1 0 233.319 1.086 50 30 BDEARO CCNC(=[NH+]C)N(C)Cc1ccc(OC)cc1 ZINC000073733501 711145441 /nfs/dbraw/zinc/14/54/41/711145441.db2.gz VFJNIIHDRVQITC-UHFFFAOYSA-N 1 0 235.331 1.722 50 30 BDEARO CC1(C)CNC(=O)[C@@H]1[NH2+]Cc1cccc(C#N)c1 ZINC000585117333 972150128 /nfs/dbraw/zinc/15/01/28/972150128.db2.gz YQVNTVZXWMLABT-LBPRGKRZSA-N 1 0 243.310 1.172 50 30 BDEARO C=C(C)C[NH+]1CCN(Cc2nc(C)c[nH]2)CC1 ZINC000952869852 974051020 /nfs/dbraw/zinc/05/10/20/974051020.db2.gz NKQMRINOMDLMFF-UHFFFAOYSA-N 1 0 234.347 1.412 50 30 BDEARO CC(C)[C@@H](CO)[NH2+]CC#Cc1ccc(F)cc1 ZINC000097094669 398223878 /nfs/dbraw/zinc/22/38/78/398223878.db2.gz NKEHFMBSKXMBCW-CQSZACIVSA-N 1 0 235.302 1.784 50 30 BDEARO CN(C)C(NCc1ccccc1)=[NH+]CCCC#N ZINC000170594107 361767074 /nfs/dbraw/zinc/76/70/74/361767074.db2.gz RPMHEXKKAPRNSX-UHFFFAOYSA-N 1 0 244.342 1.998 50 30 BDEARO C#CCN1CCC[N@H+](Cc2cccs2)CC1 ZINC000045915728 538993830 /nfs/dbraw/zinc/99/38/30/538993830.db2.gz FTEKOWTYCXTVAC-UHFFFAOYSA-N 1 0 234.368 1.889 50 30 BDEARO CCCCCOc1ccccc1C=NNC(N)=[NH2+] ZINC000004551265 342891128 /nfs/dbraw/zinc/89/11/28/342891128.db2.gz BCCWHIMTWZVURV-MHWRWJLKSA-N 1 0 248.330 1.863 50 30 BDEARO C=CCNC(N[C@@H](C)CC)=[NH+]CC1CC1 ZINC000071804078 362030733 /nfs/dbraw/zinc/03/07/33/362030733.db2.gz ALXKSTMCYSHWKE-JTQLQIEISA-N 1 0 209.337 1.916 50 30 BDEARO COc1ccccc1CNC(=[NH2+])N[C@@H]1C[C@@H]1C ZINC000069973486 343107818 /nfs/dbraw/zinc/10/78/18/343107818.db2.gz SRCPYFIVNMDLAI-GXSJLCMTSA-N 1 0 233.315 1.508 50 30 BDEARO C[NH+]=C(NCCOC)Nc1ccccc1 ZINC000072271811 343120880 /nfs/dbraw/zinc/12/08/80/343120880.db2.gz KJSWPFGFLGVREB-UHFFFAOYSA-N 1 0 207.277 1.130 50 30 BDEARO N#CCC[N@@H+](CCO)CC1CCCCC1 ZINC000081639990 345905562 /nfs/dbraw/zinc/90/55/62/345905562.db2.gz HOUSJLXPLBCPIY-UHFFFAOYSA-N 1 0 210.321 1.775 50 30 BDEARO C=CCc1ccccc1OCCC[NH2+]CCN ZINC000020118712 187369945 /nfs/dbraw/zinc/36/99/45/187369945.db2.gz BDAQKDIPPZJXGV-UHFFFAOYSA-N 1 0 234.343 1.732 50 30 BDEARO CN(C)C(=[NH+]CCOC1(C)CCC1)N(C)C ZINC000195544354 347641290 /nfs/dbraw/zinc/64/12/90/347641290.db2.gz WNSXMZPDRUZLMD-UHFFFAOYSA-N 1 0 227.352 1.425 50 30 BDEARO C[NH+]=C(NCCOC(C)C)NCc1ccco1 ZINC000195560947 347646782 /nfs/dbraw/zinc/64/67/82/347646782.db2.gz QOAPBUCBHOMYCN-UHFFFAOYSA-N 1 0 239.319 1.370 50 30 BDEARO C[N+]12CCC(CC1)C(=O)[C@H]2COc1ccccc1 ZINC000001798154 187409758 /nfs/dbraw/zinc/40/97/58/187409758.db2.gz JLBLZZJTBWRDKZ-CXOJTPOUSA-N 1 0 246.330 1.873 50 30 BDEARO Cc1nc(NC(N)=[NH2+])sc1Br ZINC000019851805 180004540 /nfs/dbraw/zinc/00/45/40/180004540.db2.gz UDWLSOGZIUWQSA-UHFFFAOYSA-N 1 0 235.110 1.119 50 30 BDEARO CC(C)(C#N)N(O)/C=C\[N+](=O)C(C)(C)C#N ZINC000033352388 350443299 /nfs/dbraw/zinc/44/32/99/350443299.db2.gz YSAYOFRERIKGBE-WAYWQWQTSA-N 1 0 223.256 1.532 50 30 BDEARO CNC(NCCCO[C@@H](C)c1ccccc1)=[NH+]C ZINC000097199632 187500793 /nfs/dbraw/zinc/50/07/93/187500793.db2.gz VOKBAGPEUOKDJM-LBPRGKRZSA-N 1 0 249.358 1.949 50 30 BDEARO CC[N@H+](CC(=O)NCCC#N)Cc1ccccc1 ZINC000044875210 352471946 /nfs/dbraw/zinc/47/19/46/352471946.db2.gz XPIAPXSHEHEZPC-UHFFFAOYSA-N 1 0 245.326 1.538 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000040473964 188118236 /nfs/dbraw/zinc/11/82/36/188118236.db2.gz TXDDMPNPIMTGPM-OLZOCXBDSA-N 1 0 249.358 1.671 50 30 BDEARO N#Cc1cccc(C[N@H+]2CCC[C@H]2CO)c1 ZINC000042432818 188119664 /nfs/dbraw/zinc/11/96/64/188119664.db2.gz JFRVQBBKWYHETM-ZDUSSCGKSA-N 1 0 216.284 1.515 50 30 BDEARO CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000015257217 188105727 /nfs/dbraw/zinc/10/57/27/188105727.db2.gz TUNFMIHZAICIIV-UHFFFAOYSA-N 1 0 243.310 1.222 50 30 BDEARO C#CC[N@@H+](CC=C)CCC(=O)N1CCC[C@@H](C)C1 ZINC000065373242 188224420 /nfs/dbraw/zinc/22/44/20/188224420.db2.gz ANEGAFRCZWVBDA-CQSZACIVSA-N 1 0 248.370 1.756 50 30 BDEARO C=CCNC(=O)[C@@H]1CCCC[N@H+]1CCC ZINC000069445281 166387369 /nfs/dbraw/zinc/38/73/69/166387369.db2.gz RJOXLESVEXWBGP-NSHDSACASA-N 1 0 210.321 1.553 50 30 BDEARO N#C[C@@H]1CCC[C@H]([NH2+]CCCn2cccn2)C1 ZINC000170081283 181060123 /nfs/dbraw/zinc/06/01/23/181060123.db2.gz LQCWUNMDNCWZAU-OLZOCXBDSA-N 1 0 232.331 1.945 50 30 BDEARO N#Cc1c(N)nc2c(c1C1CC1)C[C@@H]([NH3+])CC2 ZINC000071751216 181077485 /nfs/dbraw/zinc/07/74/85/181077485.db2.gz BEKOTGNHGCWUBK-QMMMGPOBSA-N 1 0 228.299 1.229 50 30 BDEARO Cc1nc(C#N)cc(N2CC[NH+](C(C)C)CC2)n1 ZINC000308390559 355408889 /nfs/dbraw/zinc/40/88/89/355408889.db2.gz ZGSMDMYHWNGJQC-UHFFFAOYSA-N 1 0 245.330 1.187 50 30 BDEARO NC(=O)C[n+]1ccc(Cc2ccccc2)cc1 ZINC000003130535 181246651 /nfs/dbraw/zinc/24/66/51/181246651.db2.gz DJDKMOWVJULSKE-UHFFFAOYSA-O 1 0 227.287 1.050 50 30 BDEARO CC[N@@H+]1CCCC[C@H]1CNc1cncc(C#N)n1 ZINC000420604030 192248538 /nfs/dbraw/zinc/24/85/38/192248538.db2.gz RHPKXFJAUWUDCF-LBPRGKRZSA-N 1 0 245.330 1.635 50 30 BDEARO CNC(NCc1cc2c(s1)CCC2)=[NH+]C ZINC000095958196 538609597 /nfs/dbraw/zinc/60/95/97/538609597.db2.gz HPZPXBPCHXLWKQ-UHFFFAOYSA-N 1 0 223.345 1.532 50 30 BDEARO CN1CC[C@@H](c2ccccc2)/C1=[NH+]/CO ZINC000102192741 357215963 /nfs/dbraw/zinc/21/59/63/357215963.db2.gz FJKBUEAAEIOKFK-IBPBOOLHSA-N 1 0 204.273 1.454 50 30 BDEARO C#CCNC(NCC[C@H](OCC)C(C)C)=[NH+]C ZINC000170651897 363602717 /nfs/dbraw/zinc/60/27/17/363602717.db2.gz BCUVKECWLYZFER-LBPRGKRZSA-N 1 0 239.363 1.236 50 30 BDEARO C[NH+]=C(NCc1ccccc1)NC[C@H]1CCCO1 ZINC000075583166 359334972 /nfs/dbraw/zinc/33/49/72/359334972.db2.gz UERQQGAKOJOLFF-CYBMUJFWSA-N 1 0 247.342 1.531 50 30 BDEARO C=CC[N+]1(CC=C)C[C@H](C)[C@H](O)C[C@@H]1C ZINC000106534401 200725263 /nfs/dbraw/zinc/72/52/63/200725263.db2.gz HXYOEAIXJQKOJY-RWMBFGLXSA-N 1 0 210.341 1.964 50 30 BDEARO NC(=[NH2+])NCCc1coc(-c2ccc(F)cc2)n1 ZINC000076105734 181323235 /nfs/dbraw/zinc/32/32/35/181323235.db2.gz NOAZSPXXFFWZBF-UHFFFAOYSA-N 1 0 248.261 1.297 50 30 BDEARO N#CC1(NC(=O)C[NH+]2CCCC2)CCCC1 ZINC000007786053 541446450 /nfs/dbraw/zinc/44/64/50/541446450.db2.gz YUXXQYYFBAXZNC-UHFFFAOYSA-N 1 0 221.304 1.035 50 30 BDEARO C#CC[N+]1(CC#Cc2ccccc2)CCOCC1 ZINC000004266943 372189064 /nfs/dbraw/zinc/18/90/64/372189064.db2.gz SIWUCBKVSCNFKW-UHFFFAOYSA-N 1 0 240.326 1.518 50 30 BDEARO C=C(C)C[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000040007946 373086691 /nfs/dbraw/zinc/08/66/91/373086691.db2.gz JVLGKBGPJOUUBF-NSHDSACASA-N 1 0 211.305 1.838 50 30 BDEARO O=C(NCC#CC[NH+]1CCCCCC1)C1CCC1 ZINC000075164816 182121168 /nfs/dbraw/zinc/12/11/68/182121168.db2.gz UFORIUNOBGFYRQ-UHFFFAOYSA-N 1 0 248.370 1.782 50 30 BDEARO CCCOC(=O)C[n+]1cn(CC)c2ccccc21 ZINC000003177804 169298570 /nfs/dbraw/zinc/29/85/70/169298570.db2.gz PPWSVJDAVMORIV-UHFFFAOYSA-N 1 0 247.318 1.902 50 30 BDEARO C[N+](=O)CCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005184752 384107304 /nfs/dbraw/zinc/10/73/04/384107304.db2.gz QUBIWEXDYPAGHX-YRNVUSSQSA-N 1 0 222.200 1.379 50 30 BDEARO CCN(CC)C(=[NH2+])NC[C@H]1CC=CCC1 ZINC000097001317 384496367 /nfs/dbraw/zinc/49/63/67/384496367.db2.gz LGELXMXRMVGZLW-NSHDSACASA-N 1 0 209.337 1.999 50 30 BDEARO CNC(NCC[C@H](C)c1ccc(OC)cc1)=[NH+]C ZINC000097212634 384715554 /nfs/dbraw/zinc/71/55/54/384715554.db2.gz MNKKWPILSGLKQP-NSHDSACASA-N 1 0 249.358 1.984 50 30 BDEARO Cc1cnc([C@@H](C)CNC(=[NH2+])N(C)C)s1 ZINC000097375084 384776048 /nfs/dbraw/zinc/77/60/48/384776048.db2.gz ZOJCOLKMKOBYBS-ZETCQYMHSA-N 1 0 226.349 1.431 50 30 BDEARO C[NH+](C)CCNc1oc(-c2ccco2)nc1C#N ZINC000005218918 384751963 /nfs/dbraw/zinc/75/19/63/384751963.db2.gz UXJCKTAISLWFFK-UHFFFAOYSA-N 1 0 246.270 1.780 50 30 BDEARO C=CCC(C)(C)C[N@H+]1CCC(=O)NC[C@@H]1C ZINC000067559722 384946715 /nfs/dbraw/zinc/94/67/15/384946715.db2.gz MSVWIIYYNJBABM-NSHDSACASA-N 1 0 224.348 1.799 50 30 BDEARO C#CCN(C)Cc1cnn(-c2ccccc2)c1 ZINC000052917251 386353009 /nfs/dbraw/zinc/35/30/09/386353009.db2.gz SDSGJMLHIXXOCU-UHFFFAOYSA-N 1 0 225.295 1.937 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000040473961 387383874 /nfs/dbraw/zinc/38/38/74/387383874.db2.gz TXDDMPNPIMTGPM-QWHCGFSZSA-N 1 0 249.358 1.671 50 30 BDEARO CC#CC[NH+]=C(NCc1ccccc1)N(C)C ZINC000097230149 387465757 /nfs/dbraw/zinc/46/57/57/387465757.db2.gz ALQPDKGUGCHXHJ-UHFFFAOYSA-N 1 0 229.327 1.717 50 30 BDEARO Cc1c(C[NH2+]C[C@H]2CCCOC2)cc(C#N)n1C ZINC000132390340 388359310 /nfs/dbraw/zinc/35/93/10/388359310.db2.gz HZVUUTMRAOJMEV-GFCCVEGCSA-N 1 0 247.342 1.721 50 30 BDEARO CC[C@H](CO)[NH2+]Cc1cc(C#N)n(C)c1C ZINC000058011345 388372356 /nfs/dbraw/zinc/37/23/56/388372356.db2.gz MFROMXDROGTNMN-LLVKDONJSA-N 1 0 221.304 1.066 50 30 BDEARO CNC(NCc1nc2ccccc2s1)=[NH+]C ZINC000058159551 388376730 /nfs/dbraw/zinc/37/67/30/388376730.db2.gz PMUCTXSNUQXLEH-UHFFFAOYSA-N 1 0 234.328 1.591 50 30 BDEARO N#CCN1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000069076610 388412675 /nfs/dbraw/zinc/41/26/75/388412675.db2.gz BZQNIRYUJRHSRC-GFCCVEGCSA-N 1 0 207.321 1.460 50 30 BDEARO C[C@H]1[C@H]2CCC[N@@H+]2CCN1c1ncccc1C#N ZINC000032581027 132268218 /nfs/dbraw/zinc/26/82/18/132268218.db2.gz JOHWDQNQNNBMSP-WCQYABFASA-N 1 0 242.326 1.626 50 30 BDEARO CC1(C)CN(C(=O)c2ccc(C#N)s2)CC[NH2+]1 ZINC000334764518 133755346 /nfs/dbraw/zinc/75/53/46/133755346.db2.gz UBCIXBXGNLZQMT-UHFFFAOYSA-N 1 0 249.339 1.444 50 30 BDEARO N#Cc1ccnc(N2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000250253906 135051772 /nfs/dbraw/zinc/05/17/72/135051772.db2.gz RMWLURFRWPSNDG-ZDUSSCGKSA-N 1 0 242.326 1.628 50 30 BDEARO C#CC(C)(C)[N@H+](C)Cc1ccc(C(N)=O)cc1 ZINC000279214696 166111658 /nfs/dbraw/zinc/11/16/58/166111658.db2.gz HIMICCXFDWLBKY-UHFFFAOYSA-N 1 0 230.311 1.629 50 30 BDEARO C#CC1(O)CC[NH+](Cc2ccccc2)CC1 ZINC000004343168 166113320 /nfs/dbraw/zinc/11/33/20/166113320.db2.gz GUGAZNNGWOJESU-UHFFFAOYSA-N 1 0 215.296 1.647 50 30 BDEARO C=CCC[C@H](CC)[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000095419625 166301338 /nfs/dbraw/zinc/30/13/38/166301338.db2.gz HWPXIUFCMROVTQ-NEPJUHHUSA-N 1 0 245.388 1.756 50 30 BDEARO C=CCC[C@H](O)C[N@@H+]1CCCSCC1 ZINC000089985360 166304463 /nfs/dbraw/zinc/30/44/63/166304463.db2.gz QIRGEAVDTBVRIL-NSHDSACASA-N 1 0 215.362 1.752 50 30 BDEARO C=CC[N@H+](C[C@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047549843 166344298 /nfs/dbraw/zinc/34/42/98/166344298.db2.gz ZNQBMHPMBIAPPG-BETUJISGSA-N 1 0 225.332 1.832 50 30 BDEARO C=CCNC(=O)C[N@@H+](C)C1CCCCCC1 ZINC000053847160 166365334 /nfs/dbraw/zinc/36/53/34/166365334.db2.gz ODMZIAKSTRXCQO-UHFFFAOYSA-N 1 0 224.348 1.943 50 30 BDEARO C=CCNC(=O)C[n+]1csc2ccccc21 ZINC000002874954 166374834 /nfs/dbraw/zinc/37/48/34/166374834.db2.gz BELJAPFKRDVNRS-UHFFFAOYSA-O 1 0 233.316 1.491 50 30 BDEARO CCNC(NCc1nccs1)=[NH+]CC ZINC000069656104 167862719 /nfs/dbraw/zinc/86/27/19/167862719.db2.gz HNGNKSBHFNAODD-UHFFFAOYSA-N 1 0 212.322 1.218 50 30 BDEARO CC1CC[NH+](CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000007016452 168179397 /nfs/dbraw/zinc/17/93/97/168179397.db2.gz XYTSVFMLANIIGG-CQSZACIVSA-N 1 0 249.358 1.527 50 30 BDEARO CCNC(NCc1ccccc1COC)=[NH+]CC ZINC000225528342 170042369 /nfs/dbraw/zinc/04/23/69/170042369.db2.gz MBDRQFUTDNHRPF-UHFFFAOYSA-N 1 0 249.358 1.908 50 30 BDEARO CCNC(NCCc1nccs1)=[NH+]CC ZINC000195522795 170042627 /nfs/dbraw/zinc/04/26/27/170042627.db2.gz LDZUGMHSLSRXPM-UHFFFAOYSA-N 1 0 226.349 1.261 50 30 BDEARO CCOC(=O)Nc1ccc[n+](CC#N)c1 ZINC000020281528 170244106 /nfs/dbraw/zinc/24/41/06/170244106.db2.gz HBWHAYCRUZKQCS-UHFFFAOYSA-O 1 0 206.225 1.066 50 30 BDEARO CC[C@@H]1CN(CCCC#N)CC[N@@H+]1C[C@@H](C)O ZINC000072279714 171078151 /nfs/dbraw/zinc/07/81/51/171078151.db2.gz PPMRQOXIQLAMKQ-CHWSQXEVSA-N 1 0 239.363 1.067 50 30 BDEARO CN(C)/C=C1\CN(Cc2ccccc2)CCC1=O ZINC000072406672 172350554 /nfs/dbraw/zinc/35/05/54/172350554.db2.gz ALNLRGKJASPTJG-SDNWHVSQSA-N 1 0 244.338 1.907 50 30 BDEARO C[N@@H+]1CC[C@@H]2CCN(c3cc(C#N)ccn3)[C@H]2C1 ZINC000284892017 173132029 /nfs/dbraw/zinc/13/20/29/173132029.db2.gz HCNXPJZQDPHACW-OLZOCXBDSA-N 1 0 242.326 1.484 50 30 BDEARO CNC(NCCCCOc1ccc(C)cc1)=[NH+]C ZINC000072280347 173211556 /nfs/dbraw/zinc/21/15/56/173211556.db2.gz LWWBRLMZTGJRGG-UHFFFAOYSA-N 1 0 249.358 1.949 50 30 BDEARO C[C@@H]1OCC[C@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000090107656 176480761 /nfs/dbraw/zinc/48/07/61/176480761.db2.gz WTDSKXBKXRGOMX-SMDDNHRTSA-N 1 0 246.310 1.704 50 30 BDEARO C[C@H]1C[N@H+](Cc2ccccc2)CCN1CC#N ZINC000076803063 177264572 /nfs/dbraw/zinc/26/45/72/177264572.db2.gz CURZHJBQZBFQGZ-ZDUSSCGKSA-N 1 0 229.327 1.716 50 30 BDEARO CC(C)c1nc(C#N)c(N2CC[NH2+]CC2)o1 ZINC000169795015 487758979 /nfs/dbraw/zinc/75/89/79/487758979.db2.gz AIKZXHGTJPYHHB-UHFFFAOYSA-N 1 0 220.276 1.079 50 30 BDEARO CCC#CC[NH+]1CCC2(CCC(=O)NC2)CC1 ZINC000670440165 487488884 /nfs/dbraw/zinc/48/88/84/487488884.db2.gz UAMHDPDTTVMFLK-UHFFFAOYSA-N 1 0 234.343 1.392 50 30 BDEARO CC#CC(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccccc1 ZINC000283308033 488177174 /nfs/dbraw/zinc/17/71/74/488177174.db2.gz UWKYDOSYHLEBGD-UKRRQHHQSA-N 1 0 242.322 1.571 50 30 BDEARO C/[NH+]=C1/c2cc3ccccc3n2CCN1C ZINC000012341709 518571851 /nfs/dbraw/zinc/57/18/51/518571851.db2.gz KUVUDFQVOWJFTR-YPKPFQOOSA-N 1 0 213.284 1.963 50 30 biogenic BDEARO C=CCC[C@H](O)C[N@H+]1CC[C@@H]2CCN(C)C[C@H]21 ZINC000328586879 518727858 /nfs/dbraw/zinc/72/78/58/518727858.db2.gz XTHKWFARLYXNLP-MELADBBJSA-N 1 0 238.375 1.340 50 30 BDEARO CC(C)(CNC(N)=[NH2+])c1ccc(F)cc1 ZINC000075127948 519235186 /nfs/dbraw/zinc/23/51/86/519235186.db2.gz LMCBKTFFYJUTEL-UHFFFAOYSA-N 1 0 209.268 1.377 50 30 BDEARO C[NH+]=C(NCCSC)NCc1ccco1 ZINC000252487077 523668674 /nfs/dbraw/zinc/66/86/74/523668674.db2.gz HRZKXXYKQXPBJZ-UHFFFAOYSA-N 1 0 227.333 1.308 50 30 BDEARO COCCNC(=[NH2+])NCCC1=CCCCCC1 ZINC000184812474 523785352 /nfs/dbraw/zinc/78/53/52/523785352.db2.gz QENMZDSEKDHFCW-UHFFFAOYSA-N 1 0 239.363 1.818 50 30 BDEARO CNC(NC[C@H]1Cc2ccccc21)=[NH+]C ZINC000252495056 524038747 /nfs/dbraw/zinc/03/87/47/524038747.db2.gz OLTSWARMLLAOIQ-SNVBAGLBSA-N 1 0 203.289 1.121 50 30 BDEARO NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl ZINC000242701441 526818228 /nfs/dbraw/zinc/81/82/28/526818228.db2.gz WDZVGELJXXEGPV-UHFFFAOYSA-N 1 0 231.086 1.810 50 30 world BDEARO CC[N@H+]1[C@H](C)CN(c2ncncc2C#N)C[C@@H]1C ZINC000874435047 590110232 /nfs/dbraw/zinc/11/02/32/590110232.db2.gz KDKLWVSCWCXQLW-PHIMTYICSA-N 1 0 245.330 1.267 50 30 BDEARO CCNC(NC[C@H]1CCCS1)=[NH+]CC ZINC000097227583 398259091 /nfs/dbraw/zinc/25/90/91/398259091.db2.gz SYEYYSBHGQMMGD-SECBINFHSA-N 1 0 215.366 1.457 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccco2)n1 ZINC000004124431 342742798 /nfs/dbraw/zinc/74/27/98/342742798.db2.gz IIFYCIMQRWWGHD-UHFFFAOYSA-N 1 0 245.286 1.422 50 30 BDEARO Cc1ccc2c(C)nc(NC(N)=[NH2+])nc2c1 ZINC000004178401 342743350 /nfs/dbraw/zinc/74/33/50/342743350.db2.gz VQPFEJKCILQIMC-UHFFFAOYSA-N 1 0 215.260 1.152 50 30 BDEARO CN(C)OC(=O)Oc1cccc([N+](C)(C)C)c1 ZINC000020215585 342977598 /nfs/dbraw/zinc/97/75/98/342977598.db2.gz ADGZHEBFJNXFKI-UHFFFAOYSA-N 1 0 239.295 1.875 50 30 BDEARO C#CC[NH2+]C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000036878836 343075190 /nfs/dbraw/zinc/07/51/90/343075190.db2.gz MMQDTTIIJVUTCS-UHFFFAOYSA-N 1 0 238.331 1.609 50 30 BDEARO C[N@H+](CCc1cnccn1)[C@H]1CC[C@@H](C#N)C1 ZINC000293710245 136289632 /nfs/dbraw/zinc/28/96/32/136289632.db2.gz DSAFNPKOMSFBDT-YPMHNXCESA-N 1 0 230.315 1.643 50 30 BDEARO Cn1cc(CC[NH2+]Cc2cccc(C#N)c2)cn1 ZINC000048520355 343320998 /nfs/dbraw/zinc/32/09/98/343320998.db2.gz BCDIWJJBFZYUHN-UHFFFAOYSA-N 1 0 240.310 1.624 50 30 BDEARO C[N@@H+](CC(=O)NCCC#N)CC1CCCCC1 ZINC000044715064 343512713 /nfs/dbraw/zinc/51/27/13/343512713.db2.gz SLVRTEDNRKTRSC-UHFFFAOYSA-N 1 0 237.347 1.528 50 30 BDEARO CCNC(NCc1csc(CC)n1)=[NH+]CC ZINC000097212417 344096838 /nfs/dbraw/zinc/09/68/38/344096838.db2.gz HBAUOXOVQMDKRC-UHFFFAOYSA-N 1 0 240.376 1.781 50 30 BDEARO CCNC(NC[C@@H]1CCC[C@H]1OC)=[NH+]CC ZINC000097230617 344101875 /nfs/dbraw/zinc/10/18/75/344101875.db2.gz LJHBAVIOUGANIC-WDEREUQCSA-N 1 0 227.352 1.377 50 30 BDEARO CNC(NCC1(C)Cc2ccccc2C1)=[NH+]C ZINC000093882534 344323604 /nfs/dbraw/zinc/32/36/04/344323604.db2.gz DINQSUIITABBRT-UHFFFAOYSA-N 1 0 231.343 1.586 50 30 BDEARO CNC(NC[C@H](OC)c1ccc(F)cc1)=[NH+]C ZINC000072914093 344386902 /nfs/dbraw/zinc/38/69/02/344386902.db2.gz SJIYLCVCJQVHHR-NSHDSACASA-N 1 0 239.294 1.308 50 30 BDEARO CCC1=[N+](CC(C)=O)CCn2c(C)ccc21 ZINC000004811910 168509478 /nfs/dbraw/zinc/50/94/78/168509478.db2.gz WZSHTNLHSOFUJV-UHFFFAOYSA-N 1 0 219.308 1.611 50 30 BDEARO Cc1ccccc1OCCNC(=[NH2+])NC1CC1 ZINC000252537767 345541289 /nfs/dbraw/zinc/54/12/89/345541289.db2.gz MHAGDROOYCJYNB-UHFFFAOYSA-N 1 0 233.315 1.441 50 30 BDEARO Cc1cccc(C[NH+]=C(N(C)C)N(C)C)c1 ZINC000225546439 179085942 /nfs/dbraw/zinc/08/59/42/179085942.db2.gz LUMTXMHVNMDZNR-UHFFFAOYSA-N 1 0 219.332 1.974 50 30 BDEARO C[C@@H]1C[C@H](CCNC(=[NH2+])N(C)C)CCO1 ZINC000195559397 347646200 /nfs/dbraw/zinc/64/62/00/347646200.db2.gz RCZJQITUFPLRSK-NXEZZACHSA-N 1 0 213.325 1.068 50 30 BDEARO C=CCn1c2ccccc2nc1C[NH2+]C ZINC000038478285 348202585 /nfs/dbraw/zinc/20/25/85/348202585.db2.gz PSUFELDXEBFJMW-UHFFFAOYSA-N 1 0 201.273 1.942 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H]1C(C)(C)O ZINC000230175553 166303559 /nfs/dbraw/zinc/30/35/59/166303559.db2.gz ZQPBUUQXJBQKMX-RYUDHWBXSA-N 1 0 227.348 1.549 50 30 BDEARO C/[NH+]=C1\c2cc3cc(OC)ccc3n2CCN1C ZINC000005455886 190975844 /nfs/dbraw/zinc/97/58/44/190975844.db2.gz WKWGIXPLJGUAKW-CCEZHUSRSA-N 1 0 243.310 1.972 50 30 BDEARO C=CCn1c(C[NH3+])nnc1SCCCCF ZINC000426552016 191097659 /nfs/dbraw/zinc/09/76/59/191097659.db2.gz NTTXKYIWGBMEQQ-UHFFFAOYSA-N 1 0 244.339 1.765 50 30 BDEARO Cc1nn(CC[NH+]2CCCCC2)c(N)c1C#N ZINC000194404578 180389753 /nfs/dbraw/zinc/38/97/53/180389753.db2.gz BCEHSVUPFHYXTR-UHFFFAOYSA-N 1 0 233.319 1.131 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1cccc(C#N)c1 ZINC000089939286 362969233 /nfs/dbraw/zinc/96/92/33/362969233.db2.gz UIHHHLXPRKELDG-GFCCVEGCSA-N 1 0 229.327 1.694 50 30 BDEARO C=CC[N@@H+](Cc1ccc(C)s1)C[C@@H](O)CO ZINC000055211399 166347086 /nfs/dbraw/zinc/34/70/86/166347086.db2.gz CFCCPOKVIKECJD-LLVKDONJSA-N 1 0 241.356 1.398 50 30 BDEARO C[N@H+](CCCO)Cc1cccc(C#N)c1 ZINC000045915397 353280668 /nfs/dbraw/zinc/28/06/68/353280668.db2.gz XYMFSFLAAQTYNM-UHFFFAOYSA-N 1 0 204.273 1.372 50 30 BDEARO C/C(=N\O)c1ccc(OCC[NH+](C)C)cc1 ZINC000019515689 188281649 /nfs/dbraw/zinc/28/16/49/188281649.db2.gz FOHLHCPZNBHTKM-JLHYYAGUSA-N 1 0 222.288 1.825 50 30 BDEARO C=C(C)CN1CC[N@H+](CCOC)[C@H](CC)C1 ZINC000069739236 188308127 /nfs/dbraw/zinc/30/81/27/188308127.db2.gz WDCIHCAWPJNTPK-CYBMUJFWSA-N 1 0 226.364 1.605 50 30 BDEARO CNC(=[NH2+])NCC1(c2ccccc2)CC1 ZINC000058329397 188302016 /nfs/dbraw/zinc/30/20/16/188302016.db2.gz AWBPSYLETKOXGR-UHFFFAOYSA-N 1 0 203.289 1.252 50 30 BDEARO C=CCn1cc(C[NH2+]CCc2c[nH]cn2)c(C)n1 ZINC000055308073 353351910 /nfs/dbraw/zinc/35/19/10/353351910.db2.gz UZJOYUFLZJIFDB-UHFFFAOYSA-N 1 0 245.330 1.433 50 30 BDEARO N#C[C@@H](c1ccc(Cl)cc1)N1CC[NH2+]CC1 ZINC000019398577 181057469 /nfs/dbraw/zinc/05/74/69/181057469.db2.gz MORGXQASWFOWQP-LBPRGKRZSA-N 1 0 235.718 1.810 50 30 BDEARO N#Cc1ccccc1NC1CC[NH2+]CC1 ZINC000037382862 181147925 /nfs/dbraw/zinc/14/79/25/181147925.db2.gz UQRMBSSQGSUVTJ-UHFFFAOYSA-N 1 0 201.273 1.722 50 30 BDEARO N#Cc1nc(-c2ccco2)oc1N1CC[NH2+]CC1 ZINC000020281706 181167453 /nfs/dbraw/zinc/16/74/53/181167453.db2.gz HFDRFJPQTZSDIB-UHFFFAOYSA-N 1 0 244.254 1.216 50 30 BDEARO NC(=[NH2+])NN=C1c2ccccc2-c2ccccc21 ZINC000001697187 181190929 /nfs/dbraw/zinc/19/09/29/181190929.db2.gz LXHWLVUDHIGVBR-UHFFFAOYSA-N 1 0 236.278 1.902 50 30 BDEARO C=CCNC(=[NH2+])NCCOc1ccc(OC)cc1 ZINC000075581893 359333436 /nfs/dbraw/zinc/33/34/36/359333436.db2.gz SWNLYBWWSJDXKQ-UHFFFAOYSA-N 1 0 249.314 1.164 50 30 BDEARO CCc1nc(NC(N)=[NH2+])nc2ccc(C)cc21 ZINC000006821864 360939099 /nfs/dbraw/zinc/93/90/99/360939099.db2.gz WGFOZAHGSPDMFU-UHFFFAOYSA-N 1 0 229.287 1.406 50 30 BDEARO CN(C[C@H]1CCCC[N@@H+]1C)c1cc(C#N)ccn1 ZINC000584895256 369042426 /nfs/dbraw/zinc/04/24/26/369042426.db2.gz DRRBGWYKXVBDBM-CYBMUJFWSA-N 1 0 244.342 1.874 50 30 BDEARO O=C(C[n+]1ccncc1)c1ccc(Cl)cc1 ZINC000001593398 182032782 /nfs/dbraw/zinc/03/27/82/182032782.db2.gz SPEWBSXQGSAQBT-UHFFFAOYSA-N 1 0 233.678 1.905 50 30 BDEARO CCCS(=O)(=O)OC[C@H]1CCCCC[C@H]1[NH3+] ZINC000095469485 169333812 /nfs/dbraw/zinc/33/38/12/169333812.db2.gz UPXNEKBNTYSUBS-GHMZBOCLSA-N 1 0 249.376 1.650 50 30 BDEARO C=C(Cl)CN1CCC(NC(=O)C(C)C)CC1 ZINC000061022856 384203660 /nfs/dbraw/zinc/20/36/60/384203660.db2.gz OKZJINLUZDABRT-UHFFFAOYSA-N 1 0 244.766 1.976 50 30 BDEARO CCC(CC)[C@H]1CCN(/C(NC)=[NH+]/C)C1 ZINC000097011759 384498722 /nfs/dbraw/zinc/49/87/22/384498722.db2.gz AYFBQHOBZUZYCX-NSHDSACASA-N 1 0 211.353 1.950 50 30 BDEARO [NH3+][C@@H](CCCC/[NH+]=C\c1ccccc1)C(=O)[O-] ZINC000100428709 384640189 /nfs/dbraw/zinc/64/01/89/384640189.db2.gz COOFECBQXGJZTA-GQVHDAKQSA-N 1 0 234.299 1.688 50 30 BDEARO CC#CC[C@H](CO)[NH2+]C[C@H]1CCSC1 ZINC000585118514 385094740 /nfs/dbraw/zinc/09/47/40/385094740.db2.gz RUAKIDQKVHBNKY-GHMZBOCLSA-N 1 0 213.346 1.103 50 30 BDEARO CCNC(=[NH2+])N(C)Cc1cccc(OC)c1 ZINC000052038746 385615579 /nfs/dbraw/zinc/61/55/79/385615579.db2.gz ZTMPSSSDXDOZNP-UHFFFAOYSA-N 1 0 221.304 1.462 50 30 BDEARO C#CC[N@H+]1CCC[C@H](CNC(=O)C(C)C)C1 ZINC000065591955 388112244 /nfs/dbraw/zinc/11/22/44/388112244.db2.gz UJNJETMNBYORAO-GFCCVEGCSA-N 1 0 222.332 1.104 50 30 BDEARO Cc1ccc(OCCNC(=[NH2+])NC2CC2)cc1 ZINC000195529765 388166891 /nfs/dbraw/zinc/16/68/91/388166891.db2.gz ZBNOZPKZCVVJCB-UHFFFAOYSA-N 1 0 233.315 1.441 50 30 BDEARO C=C(C)CN1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000057568786 388363826 /nfs/dbraw/zinc/36/38/26/388363826.db2.gz HHHMMOOTGFSLMB-ZDUSSCGKSA-N 1 0 224.348 1.359 50 30 BDEARO N#Cc1cccc(C2([NH3+])CCOCC2)c1 ZINC000407986053 388641723 /nfs/dbraw/zinc/64/17/23/388641723.db2.gz BIGIVBXJEHJPFR-UHFFFAOYSA-N 1 0 202.257 1.523 50 30 BDEARO CCC[NH+]=C(NCCOCC1CC1)NC1CC1 ZINC000095405750 388766409 /nfs/dbraw/zinc/76/64/09/388766409.db2.gz WNOPPJKQDCWEGZ-UHFFFAOYSA-N 1 0 239.363 1.521 50 30 BDEARO N#CCc1ccc(N2CC[NH2+]CC2)cc1 ZINC000040448114 132347484 /nfs/dbraw/zinc/34/74/84/132347484.db2.gz ZVJSBJRCFXQOHX-UHFFFAOYSA-N 1 0 201.273 1.162 50 30 BDEARO C=CCNC(NCc1ccco1)=[NH+]CC ZINC000075582999 410051337 /nfs/dbraw/zinc/05/13/37/410051337.db2.gz YTVSLVCVGWWDGM-UHFFFAOYSA-N 1 0 207.277 1.521 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@H]1CCN(C(C)C)C1=O ZINC000134931423 166301812 /nfs/dbraw/zinc/30/18/12/166301812.db2.gz MEZKZUNJDONCNA-RYUDHWBXSA-N 1 0 224.348 1.940 50 30 BDEARO C=CCNC(N[C@H](C)[C@@H]1CCCO1)=[NH+]CC ZINC000069704400 166349251 /nfs/dbraw/zinc/34/92/51/166349251.db2.gz AMZAAGOECVBMQD-MNOVXSKESA-N 1 0 225.336 1.295 50 30 BDEARO C=CCNC(=O)N[C@H]1C[C@@H](C)[N@@H+](C2CC2)C1 ZINC000176484273 166380968 /nfs/dbraw/zinc/38/09/68/166380968.db2.gz ZTMWNHDPAUPDKF-ZJUUUORDSA-N 1 0 223.320 1.097 50 30 BDEARO CC(C)(C)[NH2+]C[C@@H](O)c1ccc(N)c(C#N)c1 ZINC000033640545 166633225 /nfs/dbraw/zinc/63/32/25/166633225.db2.gz YKKQAXQGZIBJFS-GFCCVEGCSA-N 1 0 233.315 1.562 50 30 in-vitro BDEARO C[NH+]1CCN(Cc2ccccc2C#N)CC1 ZINC000019519356 173087005 /nfs/dbraw/zinc/08/70/05/173087005.db2.gz SZENQRLSNAOEPP-UHFFFAOYSA-N 1 0 215.300 1.306 50 30 BDEARO COc1cc2c(cc1OC)[C@H](CC#N)NCC2 ZINC000019418799 175025157 /nfs/dbraw/zinc/02/51/57/175025157.db2.gz UVGYAOQHGGLHHV-NSHDSACASA-N 1 0 232.283 1.804 50 30 BDEARO C[C@H]1C[N@H+](C)[C@@H](C)c2cc(/C=N/CCO)[nH]c21 ZINC000003160337 177238231 /nfs/dbraw/zinc/23/82/31/177238231.db2.gz VANJHXWVRNXXCT-CZYGQQSCSA-N 1 0 235.331 1.536 50 30 BDEARO C#C[C@H](CCC)NC(NCc1ccco1)=[NH+]C ZINC000253430551 518356629 /nfs/dbraw/zinc/35/66/29/518356629.db2.gz MQRBHVCFAUCZEM-LLVKDONJSA-N 1 0 233.315 1.747 50 30 BDEARO C=C(C)CNC(=[NH2+])NC[C@@H]1CCC=CO1 ZINC000239722516 518602465 /nfs/dbraw/zinc/60/24/65/518602465.db2.gz CDCFOAKHVXKWLS-JTQLQIEISA-N 1 0 209.293 1.160 50 30 BDEARO CC(C)C(=O)NCC[NH2+]Cc1cccc(C#N)c1 ZINC000020125188 519500732 /nfs/dbraw/zinc/50/07/32/519500732.db2.gz HBOFNLOTPIHVOA-UHFFFAOYSA-N 1 0 245.326 1.420 50 30 BDEARO CCOCC[N@@H+]1CCN([C@H](C)CC#N)C[C@@H]1C ZINC000106777025 519922823 /nfs/dbraw/zinc/92/28/23/519922823.db2.gz KQHKEJWOVFHYPY-OLZOCXBDSA-N 1 0 239.363 1.331 50 30 BDEARO COCCCCCNC(=[NH2+])N1CCCCCC1 ZINC000097015403 523107032 /nfs/dbraw/zinc/10/70/32/523107032.db2.gz PXENAQQNOZKOQA-UHFFFAOYSA-N 1 0 241.379 1.994 50 30 BDEARO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCC=CO1 ZINC000241776777 523668526 /nfs/dbraw/zinc/66/85/26/523668526.db2.gz RSKZQTKTFODTFA-NSHDSACASA-N 1 0 249.314 1.637 50 30 BDEARO C=CCSC1=NN/C(=C2/C=CC=[NH+]2)O1 ZINC000105270676 583091583 /nfs/dbraw/zinc/09/15/83/583091583.db2.gz GRQKRXJLIVKFPV-BQYQJAHWSA-N 1 0 207.258 1.606 50 30 BDEARO C=CCCOCCNC(=[NH2+])N1CCCCC1 ZINC000095975422 636940689 /nfs/dbraw/zinc/94/06/89/636940689.db2.gz SQAUFDFVRZSKBA-UHFFFAOYSA-N 1 0 225.336 1.380 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])NC(C)(C)C)n1 ZINC000033747951 711917480 /nfs/dbraw/zinc/91/74/80/711917480.db2.gz SZYUSDJRPOCATG-UHFFFAOYSA-N 1 0 221.308 1.428 50 30 BDEARO C#C[C@@H]1CCC[N@@H+](Cc2c(C)nn(C)c2C)C1 ZINC000585090895 972135740 /nfs/dbraw/zinc/13/57/40/972135740.db2.gz XKKADXFCGZZGMJ-CYBMUJFWSA-N 1 0 231.343 1.882 50 30 BDEARO CCC(=O)O[C@]1(C#N)C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000002497872 984360355 /nfs/dbraw/zinc/36/03/55/984360355.db2.gz AOXVKLXGIXLVEW-FOGDFJRCSA-N 1 0 224.304 1.562 50 30 BDEARO C=CC[NH2+]C[C@H](O)COc1ccccc1OC ZINC000016648438 136219867 /nfs/dbraw/zinc/21/98/67/136219867.db2.gz OOXOJCLWFFQCPT-NSHDSACASA-N 1 0 237.299 1.211 50 30 BDEARO C#CCN(C)CCC[NH2+]C[C@H]1CCSC1 ZINC000382096251 361754333 /nfs/dbraw/zinc/75/43/33/361754333.db2.gz AJPPMNFNJCJHCB-GFCCVEGCSA-N 1 0 226.389 1.284 50 30 BDEARO Cc1cc2nc(NC(N)=[NH2+])nc(C)c2cc1C ZINC000006796972 178301213 /nfs/dbraw/zinc/30/12/13/178301213.db2.gz JFQDHSRWWLJCBV-UHFFFAOYSA-N 1 0 229.287 1.460 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000071878600 398331530 /nfs/dbraw/zinc/33/15/30/398331530.db2.gz HEQCYWVRGHMGHL-GFCCVEGCSA-N 1 0 205.305 1.924 50 30 BDEARO C=CC#C[C@]1(O)C[C@@H](C)[N+](C)(C)C[C@@H]1C ZINC000013572552 343579250 /nfs/dbraw/zinc/57/92/50/343579250.db2.gz AZFNTQRIGXUFRT-XQQFMLRXSA-N 1 0 208.325 1.412 50 30 BDEARO CCNC(NCc1ncccc1F)=[NH+]CC ZINC000097229517 344099906 /nfs/dbraw/zinc/09/99/06/344099906.db2.gz JSEIQGWMOTZCMP-UHFFFAOYSA-N 1 0 224.283 1.296 50 30 BDEARO Cc1cc(CNC(=[NH2+])NC2CC2)ccc1F ZINC000095958190 344359282 /nfs/dbraw/zinc/35/92/82/344359282.db2.gz WSLUZQRGHBLQRO-UHFFFAOYSA-N 1 0 221.279 1.701 50 30 BDEARO Cc1cnn(CC[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000069917880 179740067 /nfs/dbraw/zinc/74/00/67/179740067.db2.gz SEFOGZKUTIXXPX-UHFFFAOYSA-N 1 0 240.310 1.853 50 30 BDEARO C#CCNC(=[NH+]C)N1C[C@H](C)C[C@@H](C)C1 ZINC000113982290 187649977 /nfs/dbraw/zinc/64/99/77/187649977.db2.gz NWQYZNYQSURQKN-GHMZBOCLSA-N 1 0 207.321 1.173 50 30 BDEARO C#CC[NH+]1CCC(C(=O)Nc2ccccn2)CC1 ZINC000048871466 353160726 /nfs/dbraw/zinc/16/07/26/353160726.db2.gz JFGWNHVMJXJVEI-UHFFFAOYSA-N 1 0 243.310 1.365 50 30 BDEARO C=CCc1ccccc1OCCNCC[NH3+] ZINC000020118246 188231968 /nfs/dbraw/zinc/23/19/68/188231968.db2.gz CCNZRRTXNAHGNV-UHFFFAOYSA-N 1 0 220.316 1.342 50 30 BDEARO CC(=O)ON=C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000000040493 188334019 /nfs/dbraw/zinc/33/40/19/188334019.db2.gz VWEVDTPQONPPFN-UHFFFAOYSA-N 1 0 212.293 1.846 50 30 BDEARO C=CC[C@H](C)[C@H](C)[NH2+]CC(=O)NCC(C)C ZINC000097037701 188365904 /nfs/dbraw/zinc/36/59/04/188365904.db2.gz XOIOGBVBDKZIFH-RYUDHWBXSA-N 1 0 226.364 1.949 50 30 BDEARO CC(=NNC(N)=[NH2+])c1ccc(C)c(C)c1 ZINC000252446987 363254253 /nfs/dbraw/zinc/25/42/53/363254253.db2.gz DPXKYGJMRRJEIN-UHFFFAOYSA-N 1 0 204.277 1.511 50 30 BDEARO N#CCC(=O)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000019882881 181033564 /nfs/dbraw/zinc/03/35/64/181033564.db2.gz BZCJHHWXWYAGRN-GFCCVEGCSA-N 1 0 235.331 1.234 50 30 BDEARO N#CCC[N@@H+]1C[C@@H](O)C[C@@H]1C1CCCCC1 ZINC000071907946 181038203 /nfs/dbraw/zinc/03/82/03/181038203.db2.gz FEOBXTZNJHPOSB-QWHCGFSZSA-N 1 0 222.332 1.916 50 30 BDEARO N#C[C@@H](c1cccc(Cl)c1)N1CC[NH2+]CC1 ZINC000019396431 181057776 /nfs/dbraw/zinc/05/77/76/181057776.db2.gz FLHZJVMVTDWPBV-LBPRGKRZSA-N 1 0 235.718 1.810 50 30 BDEARO N#Cc1ccc(C[NH2+]CC2(O)CCOCC2)cc1 ZINC000112717260 181108077 /nfs/dbraw/zinc/10/80/77/181108077.db2.gz JNWRKLNTJOCIPA-UHFFFAOYSA-N 1 0 246.310 1.189 50 30 BDEARO [NH2+]=C(NC(=O)c1ccccc1)N1CCCCC1 ZINC000033728216 181179385 /nfs/dbraw/zinc/17/93/85/181179385.db2.gz BUOBWDITQXTHGK-UHFFFAOYSA-N 1 0 231.299 1.627 50 30 BDEARO NC(=O)CN1CCC/C1=[NH+]\Cc1ccccc1 ZINC000100388211 181230766 /nfs/dbraw/zinc/23/07/66/181230766.db2.gz IVTQAAOFIDMLKO-FYWRMAATSA-N 1 0 231.299 1.166 50 30 BDEARO C=CCOc1ccccc1CN1CC[NH2+]CC1 ZINC000022752506 356617570 /nfs/dbraw/zinc/61/75/70/356617570.db2.gz KWUWZLRTQAMEMJ-UHFFFAOYSA-N 1 0 232.327 1.657 50 30 BDEARO CNC(=[NH2+])NCC1(c2ccc(F)cc2)CCC1 ZINC000095958200 538610625 /nfs/dbraw/zinc/61/06/25/538610625.db2.gz IHNNBCWHEOVFKA-UHFFFAOYSA-N 1 0 235.306 1.782 50 30 BDEARO C#CCNC(NCC[C@@H](OCC)C(C)C)=[NH+]C ZINC000170651898 363602553 /nfs/dbraw/zinc/60/25/53/363602553.db2.gz BCUVKECWLYZFER-GFCCVEGCSA-N 1 0 239.363 1.236 50 30 BDEARO NC(=[NH2+])Nc1cc(C(F)(F)F)ccc1F ZINC000062667464 181323071 /nfs/dbraw/zinc/32/30/71/181323071.db2.gz PAOYJAIFEPYNRM-UHFFFAOYSA-N 1 0 221.157 1.749 50 30 BDEARO [NH2+]=C1CCCN1CC(=O)c1cccs1 ZINC000100740899 181340417 /nfs/dbraw/zinc/34/04/17/181340417.db2.gz MLUSCLWAXKAIQR-UHFFFAOYSA-O 1 0 209.294 1.094 50 30 BDEARO CCNC(NCC1(CCOC)CC1)=[NH+]CC ZINC000225484451 370856553 /nfs/dbraw/zinc/85/65/53/370856553.db2.gz LVHAFQAZWLARLC-UHFFFAOYSA-N 1 0 227.352 1.378 50 30 BDEARO CCCCNC(=[NH2+])NCC[C@H]1CCCO1 ZINC000225545993 371555502 /nfs/dbraw/zinc/55/55/02/371555502.db2.gz CGXMUBQLNQIIGI-SNVBAGLBSA-N 1 0 213.325 1.260 50 30 BDEARO O=C(C[n+]1cccc(CO)c1)c1ccccc1 ZINC000001559951 182033194 /nfs/dbraw/zinc/03/31/94/182033194.db2.gz WOFCHVGESUUAEM-UHFFFAOYSA-N 1 0 228.271 1.349 50 30 BDEARO O=C(C[n+]1ccccc1)Nc1nccs1 ZINC000002064313 182033372 /nfs/dbraw/zinc/03/33/72/182033372.db2.gz BYWYQMJWPQEBKD-UHFFFAOYSA-O 1 0 220.277 1.069 50 30 BDEARO C=CCn1c2ccccc2nc1NCCO ZINC000009434666 374131381 /nfs/dbraw/zinc/13/13/81/374131381.db2.gz YOEFAFNUTMWTPI-UHFFFAOYSA-N 1 0 217.272 1.627 50 30 BDEARO CCc1ccc2nc(NC(N)=[NH2+])nc(C)c2c1 ZINC000006844193 384169031 /nfs/dbraw/zinc/16/90/31/384169031.db2.gz BMPKQEBQJJQTJC-UHFFFAOYSA-N 1 0 229.287 1.406 50 30 BDEARO CC#CC[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000071924076 384282879 /nfs/dbraw/zinc/28/28/79/384282879.db2.gz RLOUTVLTUWRJQE-CYBMUJFWSA-N 1 0 234.343 1.248 50 30 BDEARO Cc1c(C[NH2+]CC2(O)CCCC2)cc(C#N)n1C ZINC000134514722 384344663 /nfs/dbraw/zinc/34/46/63/384344663.db2.gz XLZTUFYGHOKEND-UHFFFAOYSA-N 1 0 247.342 1.600 50 30 BDEARO C=C(C)CNC(=[NH2+])NCc1nccs1 ZINC000170907292 384700997 /nfs/dbraw/zinc/70/09/97/384700997.db2.gz WGGRUOPJGYCSBV-UHFFFAOYSA-N 1 0 210.306 1.124 50 30 BDEARO C=CC[NH2+]C[C@@H](O)Cn1ccc2ccccc21 ZINC000003127606 384925459 /nfs/dbraw/zinc/92/54/59/384925459.db2.gz JXOQSVHPAGFMHY-CYBMUJFWSA-N 1 0 230.311 1.778 50 30 BDEARO C=C(C)C[NH2+][C@@H](C(=O)N1CCOCC1)C(C)C ZINC000096492107 385232452 /nfs/dbraw/zinc/23/24/52/385232452.db2.gz KLSZXPXVADRZLM-GFCCVEGCSA-N 1 0 240.347 1.036 50 30 BDEARO CC#CCN1CCNC(=O)C[C@H]1c1ccccc1 ZINC000159483852 385624579 /nfs/dbraw/zinc/62/45/79/385624579.db2.gz JIUBBLQBVVQMRZ-AWEZNQCLSA-N 1 0 242.322 1.573 50 30 BDEARO C=C(C)C(=O)N(CCC[NH3+])C(=O)OC(C)(C)C ZINC000072482144 385927304 /nfs/dbraw/zinc/92/73/04/385927304.db2.gz XACRUIWMDMEPBS-UHFFFAOYSA-N 1 0 242.319 1.675 50 30 BDEARO C=C(C)CCN1CCO[C@@H](CC(=O)OC)C1 ZINC000160205678 386591472 /nfs/dbraw/zinc/59/14/72/386591472.db2.gz TXLXVFWZAXIMOE-NSHDSACASA-N 1 0 227.304 1.217 50 30 BDEARO C#CC[N@@H+](CC=C)CCC(=O)N1CCC[C@H](C)C1 ZINC000065373243 386640622 /nfs/dbraw/zinc/64/06/22/386640622.db2.gz ANEGAFRCZWVBDA-AWEZNQCLSA-N 1 0 248.370 1.756 50 30 BDEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(C)CC1 ZINC000065418554 386643907 /nfs/dbraw/zinc/64/39/07/386643907.db2.gz ASUKBBPNSXKYAS-UHFFFAOYSA-N 1 0 238.375 1.554 50 30 BDEARO C=CCOCCOCC[C@H]1CCC[NH2+]C1 ZINC000042772081 386691832 /nfs/dbraw/zinc/69/18/32/386691832.db2.gz ZTTYMHOSDOTOOS-GFCCVEGCSA-N 1 0 213.321 1.595 50 30 BDEARO CN(CCNC(=[NH2+])NC1CC1)c1ccccc1 ZINC000161473015 387479695 /nfs/dbraw/zinc/47/96/95/387479695.db2.gz UVWMUQZDYBKIRQ-UHFFFAOYSA-N 1 0 232.331 1.190 50 30 BDEARO CN/C(=[NH+]/C)N1CCSC(C)(C)C1 ZINC000195546075 388167612 /nfs/dbraw/zinc/16/76/12/388167612.db2.gz OABBTSKPBYXVGP-UHFFFAOYSA-N 1 0 201.339 1.019 50 30 BDEARO CNC(NCCc1ccccc1Cl)=[NH+]C ZINC000058289337 388380249 /nfs/dbraw/zinc/38/02/49/388380249.db2.gz APEKWNABYPFCRI-UHFFFAOYSA-N 1 0 225.723 1.677 50 30 BDEARO C=C(Cl)C[N@H+]1C[C@H](C(N)=O)CC[C@@H]1C ZINC000069509395 388418530 /nfs/dbraw/zinc/41/85/30/388418530.db2.gz UHSDQSVUZBZLNG-DTWKUNHWSA-N 1 0 216.712 1.325 50 30 BDEARO C=C(C)CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069630300 388422968 /nfs/dbraw/zinc/42/29/68/388422968.db2.gz CQVLGVCGQSTRJP-CYBMUJFWSA-N 1 0 240.391 1.587 50 30 BDEARO C=C(C)C[N@H+]1CCN(CCOC)[C@@H](C)C1 ZINC000069706648 388424880 /nfs/dbraw/zinc/42/48/80/388424880.db2.gz WCRYHXNOSHGKBO-LBPRGKRZSA-N 1 0 212.337 1.215 50 30 BDEARO N#C[C@@H]1CC[C@@H]([N@H+]2CCNC(=O)CC2)C1 ZINC000328706515 388740155 /nfs/dbraw/zinc/74/01/55/388740155.db2.gz AJTIFKBHVTZXHN-NXEZZACHSA-N 1 0 207.277 1.341 50 30 BDEARO C=CC[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000040460970 132296298 /nfs/dbraw/zinc/29/62/98/132296298.db2.gz HEVGBNKCNMVYRL-UHFFFAOYSA-N 1 0 218.300 1.700 50 30 BDEARO CNC(NCCO[C@@H]1CCCC[C@H]1C)=[NH+]C ZINC000195522485 134962228 /nfs/dbraw/zinc/96/22/28/134962228.db2.gz KQPLZTOZDQSGTD-GHMZBOCLSA-N 1 0 227.352 1.377 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCCCC1 ZINC000012381125 166114351 /nfs/dbraw/zinc/11/43/51/166114351.db2.gz PXCCNJYTFLPBMS-GFCCVEGCSA-N 1 0 225.332 1.262 50 30 BDEARO C#CC[NH2+][C@H](CC(N)=O)C1CCCCC1 ZINC000097374031 166192472 /nfs/dbraw/zinc/19/24/72/166192472.db2.gz IWUFOBVOTFATQK-LLVKDONJSA-N 1 0 208.305 1.034 50 30 BDEARO C(#Cc1ccccc1)C[NH2+]C[C@H]1CCCO1 ZINC000012955354 166225087 /nfs/dbraw/zinc/22/50/87/166225087.db2.gz MYBDHXSMSSJURH-CQSZACIVSA-N 1 0 215.296 1.807 50 30 BDEARO C(#Cc1ccccn1)C[NH+]1CCCCC1 ZINC000027521410 166226212 /nfs/dbraw/zinc/22/62/12/166226212.db2.gz XQPBVQLJQAGAAR-UHFFFAOYSA-N 1 0 200.285 1.919 50 30 BDEARO C=CCCC[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000097103583 166244153 /nfs/dbraw/zinc/24/41/53/166244153.db2.gz RWOBILCJWKXNDD-GHMZBOCLSA-N 1 0 210.321 1.586 50 30 BDEARO C=CCCC[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000097103581 166244308 /nfs/dbraw/zinc/24/43/08/166244308.db2.gz RWOBILCJWKXNDD-WDEREUQCSA-N 1 0 210.321 1.586 50 30 BDEARO C=CCC[N@H+]1CCSC[C@H]1CC(=O)OC ZINC000089400771 166264375 /nfs/dbraw/zinc/26/43/75/166264375.db2.gz IMMJSZSMZSWELQ-SNVBAGLBSA-N 1 0 229.345 1.543 50 30 BDEARO C=CCC[C@H](CC)[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000095419623 166302109 /nfs/dbraw/zinc/30/21/09/166302109.db2.gz HWPXIUFCMROVTQ-RYUDHWBXSA-N 1 0 245.388 1.756 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000130582881 166302287 /nfs/dbraw/zinc/30/22/87/166302287.db2.gz AIBVYOIAJFLUIT-NWDGAFQWSA-N 1 0 240.347 1.178 50 30 BDEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1ccc(C)n1 ZINC000005748607 166335569 /nfs/dbraw/zinc/33/55/69/166335569.db2.gz ZNCPAHRXDPXRCK-CYBMUJFWSA-N 1 0 235.331 1.226 50 30 BDEARO C=CCN1CC[NH+](CCOc2ccccc2)CC1 ZINC000058403684 166355304 /nfs/dbraw/zinc/35/53/04/166355304.db2.gz GFWOZZACKRTRGA-UHFFFAOYSA-N 1 0 246.354 1.869 50 30 BDEARO C=CCNC(=O)C[NH+]1C[C@@H](C)S[C@H](C)C1 ZINC000075891334 166368647 /nfs/dbraw/zinc/36/86/47/166368647.db2.gz WLVYODKKUNMCPH-NXEZZACHSA-N 1 0 228.361 1.114 50 30 BDEARO C=CCNC(=O)N[C@H]1C[C@H](C)[N@@H+](C2CC2)C1 ZINC000176484288 166381116 /nfs/dbraw/zinc/38/11/16/166381116.db2.gz ZTMWNHDPAUPDKF-UWVGGRQHSA-N 1 0 223.320 1.097 50 30 BDEARO CCNC(=[NH2+])N[C@H]1CC[C@@H](SC)C1 ZINC000072791094 167861228 /nfs/dbraw/zinc/86/12/28/167861228.db2.gz SSKAJTSKEVHBGZ-JGVFFNPUSA-N 1 0 201.339 1.195 50 30 BDEARO CC1=CCC[C@H](C)[C@@H]1C[NH+]1CC(O)(CC#N)C1 ZINC000191919082 168101284 /nfs/dbraw/zinc/10/12/84/168101284.db2.gz CTOJNROIDREKMJ-QWHCGFSZSA-N 1 0 234.343 1.939 50 30 BDEARO CC1=C[C@H](C)[C@H](CN=NC(N)=[NH2+])[C@@H](C)C1 ZINC000004812728 168131614 /nfs/dbraw/zinc/13/16/14/168131614.db2.gz ZAIQQVUSAHLLDH-SQLAILRLSA-N 1 0 208.309 1.694 50 30 BDEARO CCNC(NCc1cnc(C)s1)=[NH+]CC ZINC000161550952 170042190 /nfs/dbraw/zinc/04/21/90/170042190.db2.gz XEIUTRMADZZYSL-UHFFFAOYSA-N 1 0 226.349 1.527 50 30 BDEARO CC[C@H](C#CC[NH+]1CCCCC1)OC(C)=O ZINC000000208680 171218683 /nfs/dbraw/zinc/21/86/83/171218683.db2.gz MWQCPJDLBAQOKZ-CYBMUJFWSA-N 1 0 223.316 1.817 50 30 BDEARO COc1ccc([N+](=O)[O-])cc1C[S+](C)C ZINC000005210873 175201218 /nfs/dbraw/zinc/20/12/18/175201218.db2.gz WZWZBLLLPIHNTI-UHFFFAOYSA-N 1 0 228.293 1.981 50 30 BDEARO COc1cccc(CNC2=[NH+]CCC2)c1 ZINC000002659490 175248374 /nfs/dbraw/zinc/24/83/74/175248374.db2.gz GGFQUOSIBJNIBX-UHFFFAOYSA-N 1 0 204.273 1.977 50 30 BDEARO COc1cccc(CCNC(=[NH2+])N(C)C)c1 ZINC000170911218 175250875 /nfs/dbraw/zinc/25/08/75/175250875.db2.gz GYYNYKMVSAUXRL-UHFFFAOYSA-N 1 0 221.304 1.114 50 30 BDEARO C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1[NH+](C)C ZINC000078895454 177211792 /nfs/dbraw/zinc/21/17/92/177211792.db2.gz MWGLVJFOXORZIY-RYUDHWBXSA-N 1 0 249.358 1.479 50 30 BDEARO C[C@]1([N+](=O)Cc2ccc[nH]2)CCCCC1=O ZINC000002227835 177452639 /nfs/dbraw/zinc/45/26/39/177452639.db2.gz LHUVDCUKPQYTPS-CJAAZZPWSA-N 1 0 220.272 1.846 50 30 BDEARO C#C[C@@H](CCC)NC(NCc1ccco1)=[NH+]C ZINC000253430552 518351953 /nfs/dbraw/zinc/35/19/53/518351953.db2.gz MQRBHVCFAUCZEM-NSHDSACASA-N 1 0 233.315 1.747 50 30 BDEARO CC(=NNC(N)=[NH2+])c1ccccc1Cl ZINC000146040896 518461737 /nfs/dbraw/zinc/46/17/37/518461737.db2.gz PGIJYSCKAWTFNG-AWNIVKPZSA-N 1 0 210.668 1.547 50 30 BDEARO CC(C)CCNC(=[NH2+])NC[C@@H](O)c1ccccc1 ZINC000069617330 519652275 /nfs/dbraw/zinc/65/22/75/519652275.db2.gz IZNKWAUZXZWMES-CYBMUJFWSA-N 1 0 249.358 1.670 50 30 BDEARO CCNC(NCc1cccnc1OC)=[NH+]CC ZINC000253416609 521731664 /nfs/dbraw/zinc/73/16/64/521731664.db2.gz RKHZKYAFFWPOLM-UHFFFAOYSA-N 1 0 236.319 1.165 50 30 BDEARO CN1CCC[C@H]1C[NH2+]Cc1ccc(C#N)cc1 ZINC000221143890 523852481 /nfs/dbraw/zinc/85/24/81/523852481.db2.gz DEVUMPJLUIZGEE-AWEZNQCLSA-N 1 0 229.327 1.742 50 30 BDEARO COc1ccc(CCNC(=[NH2+])N[C@@H]2C[C@H]2C)cc1 ZINC000103338562 523943740 /nfs/dbraw/zinc/94/37/40/523943740.db2.gz QZOBASIIJGHBEO-ZWNOBZJWSA-N 1 0 247.342 1.550 50 30 BDEARO CN(C)C(=[NH+]Cc1cc(C#N)ccc1F)N(C)C ZINC000252509600 523969359 /nfs/dbraw/zinc/96/93/59/523969359.db2.gz YREKOTILXTWNSP-UHFFFAOYSA-N 1 0 248.305 1.677 50 30 BDEARO C[n+]1ccccc1COc1ccc(C=NO)cc1 ZINC000242688030 525400623 /nfs/dbraw/zinc/40/06/23/525400623.db2.gz VDHQBXAFWXHAGL-UHFFFAOYSA-O 1 0 243.286 1.898 50 30 BDEARO Cc1cc(CN(C)C[C@H]2C[C@H]2C#N)no1 ZINC000888096453 635370575 /nfs/dbraw/zinc/37/05/75/635370575.db2.gz VPBQZCOGPVPRNP-VHSXEESVSA-N 1 0 205.261 1.575 50 30 BDEARO [NH2+]=C(NCc1cccnc1)N1CCCCCC1 ZINC000097015381 643082082 /nfs/dbraw/zinc/08/20/82/643082082.db2.gz OPHDXCKGOLJGOY-UHFFFAOYSA-N 1 0 232.331 1.772 50 30 BDEARO CCC#CCN1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000822523043 968519900 /nfs/dbraw/zinc/51/99/00/968519900.db2.gz MOGMBAXGJCPKOO-ZDUSSCGKSA-N 1 0 206.333 1.475 50 30 BDEARO C=C(C)CN1CC[NH+](CC[C@H]2CCOC2)CC1 ZINC001506424694 988786697 /nfs/dbraw/zinc/78/66/97/988786697.db2.gz LCCPVRDIKSZNFR-AWEZNQCLSA-N 1 0 238.375 1.607 50 30 BDEARO C=C(Br)CNC(=O)[C@@H]1CCCC[NH2+]1 ZINC000153540575 322992161 /nfs/dbraw/zinc/99/21/61/322992161.db2.gz LSCUJHSGGDNZIR-QMMMGPOBSA-N 1 0 247.136 1.153 50 30 BDEARO C#CC[N@@H+](C)CCOc1ccccc1OC ZINC000052452062 398192785 /nfs/dbraw/zinc/19/27/85/398192785.db2.gz AMSCWRMGRPOTJY-UHFFFAOYSA-N 1 0 219.284 1.639 50 30 BDEARO CCC(CC)[N@@H+](CC(=O)NCC#N)CC(C)C ZINC000072313267 168369501 /nfs/dbraw/zinc/36/95/01/168369501.db2.gz UNJWOSRKKBXDOW-UHFFFAOYSA-N 1 0 239.363 1.773 50 30 BDEARO CCc1c2ccc(C)n2cc[n+]1CC(=O)OC ZINC000001821671 342712940 /nfs/dbraw/zinc/71/29/40/342712940.db2.gz KGHAZRHDESPLMR-UHFFFAOYSA-N 1 0 233.291 1.271 50 30 BDEARO [NH3+][C@@H](CCCC/[NH+]=C/c1ccccc1)C(=O)[O-] ZINC000002391063 342719754 /nfs/dbraw/zinc/71/97/54/342719754.db2.gz COOFECBQXGJZTA-XBUHWIKASA-N 1 0 234.299 1.688 50 30 BDEARO C[N@@H+]1CC/C(=N\O)[C@@H](C2(O)CCCCC2)C1 ZINC000004760194 342751809 /nfs/dbraw/zinc/75/18/09/342751809.db2.gz AGRSMSSOUFKBIQ-GYXQTMOZSA-N 1 0 226.320 1.464 50 30 BDEARO NC(=[NH2+])NN=Cc1c(F)cccc1Cl ZINC000006672956 342780910 /nfs/dbraw/zinc/78/09/10/342780910.db2.gz VOHVPEXIOIAMMF-YIXHJXPBSA-N 1 0 214.631 1.296 50 30 BDEARO C[NH+]=C(NCc1ccsc1)N[C@@H](C)COC ZINC000072283477 343138636 /nfs/dbraw/zinc/13/86/36/343138636.db2.gz WBTXBZLZYVWOGO-VIFPVBQESA-N 1 0 241.360 1.448 50 30 BDEARO CO[C@H](C)CNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000189388594 345823600 /nfs/dbraw/zinc/82/36/00/345823600.db2.gz HBKKZXTZGJWMFQ-VHSXEESVSA-N 1 0 213.325 1.068 50 30 BDEARO Cc1cccc(C)c1NC(=O)C[N+](C)(C)C ZINC000002380186 179040390 /nfs/dbraw/zinc/04/03/90/179040390.db2.gz QYUXPWDVDMSTKR-UHFFFAOYSA-O 1 0 221.324 1.948 50 30 in-vitro BDEARO C=CCCS(=O)(=O)NCC1([NH3+])CCCCC1 ZINC000195544420 347641162 /nfs/dbraw/zinc/64/11/62/347641162.db2.gz XOYDTNYATZIGLO-UHFFFAOYSA-N 1 0 246.376 1.144 50 30 BDEARO CCNC(NCC[C@@H]1CCO[C@@H](C)C1)=[NH+]CC ZINC000195559254 347645775 /nfs/dbraw/zinc/64/57/75/347645775.db2.gz RYLYSWZGSQQNFK-NWDGAFQWSA-N 1 0 241.379 1.767 50 30 BDEARO CC(C)[C@](C)(O)C#CC[NH+]1CCCCC1 ZINC000000296443 347668481 /nfs/dbraw/zinc/66/84/81/347668481.db2.gz QYXAYOSPKSMIHM-CYBMUJFWSA-N 1 0 209.333 1.883 50 30 BDEARO CNC(NCc1coc(-c2ccccc2)n1)=[NH+]C ZINC000076061734 362961475 /nfs/dbraw/zinc/96/14/75/362961475.db2.gz IXEACPVIISCCRR-UHFFFAOYSA-N 1 0 244.298 1.636 50 30 BDEARO CC(=O)O[C@@H](C)CC#CC[NH+]1CCCCC1 ZINC000002493665 187642749 /nfs/dbraw/zinc/64/27/49/187642749.db2.gz WZOIIPDVJDPOLC-LBPRGKRZSA-N 1 0 223.316 1.817 50 30 BDEARO C=CCNC(=O)C[N@@H+]1C[C@@H](C)S[C@@H](C)C1 ZINC000075891329 166368137 /nfs/dbraw/zinc/36/81/37/166368137.db2.gz WLVYODKKUNMCPH-AOOOYVTPSA-N 1 0 228.361 1.114 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1ccc(C#N)cc1 ZINC000089939277 188271097 /nfs/dbraw/zinc/27/10/97/188271097.db2.gz LMJQFIYEYVVCNZ-LBPRGKRZSA-N 1 0 229.327 1.694 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1ccc(C#N)cc1F ZINC000089939281 188271551 /nfs/dbraw/zinc/27/15/51/188271551.db2.gz AUCOLHQLPLBBIR-NSHDSACASA-N 1 0 247.317 1.833 50 30 BDEARO C=C(Cl)C[N@H+]1CCCC[C@H]1[C@@H](C)O ZINC000069738373 188307728 /nfs/dbraw/zinc/30/77/28/188307728.db2.gz DHORMPRNLNSCRW-ZJUUUORDSA-N 1 0 203.713 1.974 50 30 BDEARO C#CCNC(=O)C[N@H+](Cc1ccccc1)C(C)C ZINC000040473316 188306602 /nfs/dbraw/zinc/30/66/02/188306602.db2.gz WPSPMGNZPPSFMN-UHFFFAOYSA-N 1 0 244.338 1.646 50 30 BDEARO CNC(NCCCO[C@H](C)c1ccccc1)=[NH+]C ZINC000097199633 188366213 /nfs/dbraw/zinc/36/62/13/188366213.db2.gz VOKBAGPEUOKDJM-GFCCVEGCSA-N 1 0 249.358 1.949 50 30 BDEARO N#Cc1ccc(C[NH2+]CCn2cccn2)c(F)c1 ZINC000042541073 181108670 /nfs/dbraw/zinc/10/86/70/181108670.db2.gz PCPKCYDMCRYOOS-UHFFFAOYSA-N 1 0 244.273 1.684 50 30 BDEARO N#Cc1ccc(C[NH2+][C@@H]2CCCC[C@@H]2O)cc1 ZINC000037749119 181109168 /nfs/dbraw/zinc/10/91/68/181109168.db2.gz JOTPZXGDBXJJEJ-KGLIPLIRSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1ccc(CN2CCC[NH2+]CC2)cc1 ZINC000019230103 181104107 /nfs/dbraw/zinc/10/41/07/181104107.db2.gz CKHPOEAVFDQAKD-UHFFFAOYSA-N 1 0 215.300 1.354 50 30 BDEARO N#Cc1cccc(C[NH2+]CC2(O)CCOCC2)c1 ZINC000112717251 181138268 /nfs/dbraw/zinc/13/82/68/181138268.db2.gz IIYWAVDXEIIUJJ-UHFFFAOYSA-N 1 0 246.310 1.189 50 30 BDEARO N#Cc1cccc(OCC[N@H+]2CCC[C@@H](O)C2)c1 ZINC000042337746 181142387 /nfs/dbraw/zinc/14/23/87/181142387.db2.gz RSMCHKIPAOAZOK-CYBMUJFWSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1cccc(OCC[N@H+]2CCC[C@H]2CO)c1 ZINC000042432828 181142684 /nfs/dbraw/zinc/14/26/84/181142684.db2.gz NAOKOUINYPTUIW-ZDUSSCGKSA-N 1 0 246.310 1.394 50 30 BDEARO C=CC[NH2+]CC1OCc2ccccc2CO1 ZINC000002293082 166399210 /nfs/dbraw/zinc/39/92/10/166399210.db2.gz SRSHGYVZTQTQMV-UHFFFAOYSA-N 1 0 219.284 1.835 50 30 BDEARO NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl ZINC000000001522 181188043 /nfs/dbraw/zinc/18/80/43/181188043.db2.gz WDZVGELJXXEGPV-YIXHJXPBSA-N 1 0 231.086 1.810 50 30 world BDEARO N#CC1(N2CCCC2)CC[NH+](CC2CC2)CC1 ZINC000095459854 538606661 /nfs/dbraw/zinc/60/66/61/538606661.db2.gz OKCFRRMJWJXQHJ-UHFFFAOYSA-N 1 0 233.359 1.850 50 30 BDEARO CC#CCN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000095961357 360341591 /nfs/dbraw/zinc/34/15/91/360341591.db2.gz XJOLRPIGFLFUIG-ZDUSSCGKSA-N 1 0 206.333 1.570 50 30 BDEARO NC(=[NH2+])NN=C(c1ccc(Cl)cc1)C1CC1 ZINC000006535094 181323166 /nfs/dbraw/zinc/32/31/66/181323166.db2.gz SBTASMGULLVIOA-XNTDXEJSSA-N 1 0 236.706 1.728 50 30 in-vitro BDEARO CNC(NCCc1ccc(OC(C)C)cc1)=[NH+]C ZINC000065503154 361581998 /nfs/dbraw/zinc/58/19/98/361581998.db2.gz POWWWOKOKDSMHG-UHFFFAOYSA-N 1 0 249.358 1.811 50 30 BDEARO CN/C(=[NH+]/C)N(C)Cc1ccc(F)cc1 ZINC000225388156 370474011 /nfs/dbraw/zinc/47/40/11/370474011.db2.gz JIIJMQWMBSQQOM-UHFFFAOYSA-N 1 0 209.268 1.463 50 30 BDEARO C=CC[NH2+]C[C@H](O)Cn1ccc2ccccc21 ZINC000003127605 371880920 /nfs/dbraw/zinc/88/09/20/371880920.db2.gz JXOQSVHPAGFMHY-ZDUSSCGKSA-N 1 0 230.311 1.778 50 30 BDEARO O=C(C[n+]1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001817943 182033370 /nfs/dbraw/zinc/03/33/70/182033370.db2.gz IZCUMBRJZVGTIX-UHFFFAOYSA-N 1 0 243.242 1.765 50 30 BDEARO C=CC[N@@+]12CCCC[C@H]1[C@H](CO)CCC2 ZINC000245310428 373260353 /nfs/dbraw/zinc/26/03/53/373260353.db2.gz JICULMBMGKWYJH-IHRRRGAJSA-N 1 0 210.341 1.944 50 30 BDEARO C[NH+]=C(NC[C@@H]1CCCO1)c1cccs1 ZINC000071843634 374308572 /nfs/dbraw/zinc/30/85/72/374308572.db2.gz YVIHOWJKDRYKQK-VIFPVBQESA-N 1 0 224.329 1.893 50 30 BDEARO c1ccc(C[NH+]2CCN(C[C@H]3CO3)CC2)cc1 ZINC000019276755 183398330 /nfs/dbraw/zinc/39/83/30/183398330.db2.gz BMBBIQDCHKBYNH-AWEZNQCLSA-N 1 0 232.327 1.203 50 30 BDEARO CCCCCCCC[NH+](CCO)CCO ZINC000100063548 384285332 /nfs/dbraw/zinc/28/53/32/384285332.db2.gz QZQNMMLYACBCMJ-UHFFFAOYSA-N 1 0 217.353 1.634 50 30 BDEARO CCc1cccc(CC)c1NC1=[NH+]CCN1 ZINC000013476057 384361426 /nfs/dbraw/zinc/36/14/26/384361426.db2.gz IALHTUPVRAQZFI-UHFFFAOYSA-N 1 0 217.316 1.992 50 30 in-vitro BDEARO Cn1ncc(C#N)c1/[NH+]=C/N1CCCCCC1 ZINC000101072064 384663859 /nfs/dbraw/zinc/66/38/59/384663859.db2.gz NVHDCXFLWGLHSN-GXDHUFHOSA-N 1 0 231.303 1.828 50 30 BDEARO CCNC(=[NH2+])N(C)CCOc1ccccc1 ZINC000073738747 384651841 /nfs/dbraw/zinc/65/18/41/384651841.db2.gz LTXHZMDWLOEQIH-UHFFFAOYSA-N 1 0 221.304 1.332 50 30 BDEARO C[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)c1cccc(C#N)c1 ZINC000072542863 384836102 /nfs/dbraw/zinc/83/61/02/384836102.db2.gz GANNZYYVIAHRFI-MFKMUULPSA-N 1 0 243.310 1.487 50 30 BDEARO Cc1ccc([C@H](C#N)c2ccc(NN)[nH+]n2)cc1 ZINC000001400040 386210318 /nfs/dbraw/zinc/21/03/18/386210318.db2.gz KHRPLAATYKUYGE-NSHDSACASA-N 1 0 239.282 1.726 50 30 BDEARO C=C(C)C[N@H+]1CCC[C@H](NC(=O)OCC)C1 ZINC000047795192 386568821 /nfs/dbraw/zinc/56/88/21/386568821.db2.gz SAVZIFXFPJSBQJ-NSHDSACASA-N 1 0 226.320 1.773 50 30 BDEARO C[C@H]([NH2+]C[C@@H]1CO1)[C@H]1COc2ccccc2O1 ZINC000004024056 386646166 /nfs/dbraw/zinc/64/61/66/386646166.db2.gz ASWWZSSOKRTFCQ-OPQQBVKSSA-N 1 0 235.283 1.203 50 30 biogenic BDEARO C#CC[NH+]1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000080010308 386828758 /nfs/dbraw/zinc/82/87/58/386828758.db2.gz LIFADCULPALWIZ-UHFFFAOYSA-N 1 0 238.331 1.609 50 30 BDEARO [NH2+]=C(NC[C@@H]1CC=CCC1)N1CCSCC1 ZINC000104177401 387485728 /nfs/dbraw/zinc/48/57/28/387485728.db2.gz LQGFRWMGDYTIPY-LLVKDONJSA-N 1 0 239.388 1.706 50 30 BDEARO CCNC(NCc1nccn1C(F)F)=[NH+]CC ZINC000195529802 388166574 /nfs/dbraw/zinc/16/65/74/388166574.db2.gz PTEGAJWMGIUETC-UHFFFAOYSA-N 1 0 245.277 1.353 50 30 BDEARO C#CC[N@H+]1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000076008457 388369257 /nfs/dbraw/zinc/36/92/57/388369257.db2.gz LQNRSBPPKXKPSC-LLVKDONJSA-N 1 0 238.331 1.609 50 30 BDEARO NC(=[NH2+])N=NC=C(Cl)Cc1ccccc1 ZINC000606347500 388389307 /nfs/dbraw/zinc/38/93/07/388389307.db2.gz UDQVIFGFZOORCE-TXNGOKPKSA-N 1 0 222.679 1.735 50 30 BDEARO Cc1cnn(CC[NH2+]Cc2cccc(C#N)c2)c1 ZINC000069897378 388430197 /nfs/dbraw/zinc/43/01/97/388430197.db2.gz LPQZXWMNKPYPGK-UHFFFAOYSA-N 1 0 240.310 1.853 50 30 BDEARO C#CCCN1CC[NH+](CCCC=C)CC1 ZINC000095989341 388800353 /nfs/dbraw/zinc/80/03/53/388800353.db2.gz OJLVHSUXUPSKFT-UHFFFAOYSA-N 1 0 206.333 1.594 50 30 BDEARO C#CCN1CC[N@H+](CCOC)[C@@H](CCC)C1 ZINC000095980900 388800589 /nfs/dbraw/zinc/80/05/89/388800589.db2.gz OCARKCZUDNJJQF-ZDUSSCGKSA-N 1 0 224.348 1.052 50 30 BDEARO CC#CC[NH2+][C@@H](CO)c1ccc(CC)cc1 ZINC000096006495 388804189 /nfs/dbraw/zinc/80/41/89/388804189.db2.gz XXVDFOSFUKCHPK-AWEZNQCLSA-N 1 0 217.312 1.895 50 30 BDEARO C=CC[C@@H](C)[C@@H](C)[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000097084379 388833013 /nfs/dbraw/zinc/83/30/13/388833013.db2.gz OYUOCBIJPCJSRR-KKOKHZNYSA-N 1 0 241.331 1.195 50 30 BDEARO C=CC[NH+]1CCN(c2ccccc2)CC1 ZINC000001646686 132244228 /nfs/dbraw/zinc/24/42/28/132244228.db2.gz XPZJLFMFYXCHQV-UHFFFAOYSA-N 1 0 202.301 1.995 50 30 BDEARO C[NH+]1CCN(c2cccc(C#N)c2)CC1 ZINC000004277363 132316431 /nfs/dbraw/zinc/31/64/31/132316431.db2.gz OLELRAIMBYZQJO-UHFFFAOYSA-N 1 0 201.273 1.310 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[N@H+]1CCCC[C@@H]1C ZINC000035052909 166113184 /nfs/dbraw/zinc/11/31/84/166113184.db2.gz PPWHBFZZVWTMPM-STQMWFEESA-N 1 0 239.359 1.650 50 30 BDEARO C#C[C@H](C[NH+]1CCCCC1)N1CCCCC1 ZINC000020033150 166218733 /nfs/dbraw/zinc/21/87/33/166218733.db2.gz GTCGNFDJRRVHIB-CQSZACIVSA-N 1 0 220.360 1.960 50 30 BDEARO C=CCC[C@@H](CC)[NH2+][C@H]1CCCNC1=O ZINC000095421378 166295672 /nfs/dbraw/zinc/29/56/72/166295672.db2.gz LSILJJFZXCVLHR-MNOVXSKESA-N 1 0 210.321 1.599 50 30 BDEARO C=CCC[C@@H](O)C[N@@H+]1CCCSCC1 ZINC000089985361 166297132 /nfs/dbraw/zinc/29/71/32/166297132.db2.gz QIRGEAVDTBVRIL-LLVKDONJSA-N 1 0 215.362 1.752 50 30 BDEARO C=CCN(CC=C)C(=O)[C@@H]1CCC[NH2+]C1 ZINC000019503106 166331099 /nfs/dbraw/zinc/33/10/99/166331099.db2.gz KZSGYNYPRLFBJH-LLVKDONJSA-N 1 0 208.305 1.187 50 30 BDEARO C=CCN(CC=C)C(=O)[C@H]1CCCC[NH2+]1 ZINC000019519831 166332306 /nfs/dbraw/zinc/33/23/06/166332306.db2.gz NDQWDIPHNZGDGC-LLVKDONJSA-N 1 0 208.305 1.329 50 30 BDEARO C=CCN(CC=C)c1ncccc1C[NH3+] ZINC000042783571 166340277 /nfs/dbraw/zinc/34/02/77/166340277.db2.gz GBIGLMAIOXXKJS-UHFFFAOYSA-N 1 0 203.289 1.719 50 30 BDEARO CCNC(NCc1ccccn1)=[NH+]CC ZINC000058157780 167862624 /nfs/dbraw/zinc/86/26/24/167862624.db2.gz CKHJXBHRPILIQR-UHFFFAOYSA-N 1 0 206.293 1.157 50 30 BDEARO CCNC(NC[C@H](C)c1nccs1)=[NH+]CC ZINC000225580286 170042167 /nfs/dbraw/zinc/04/21/67/170042167.db2.gz ASBNACMGYFNYFO-VIFPVBQESA-N 1 0 240.376 1.822 50 30 BDEARO CN(C)C(=O)C[n+]1ccc2ccccc2c1 ZINC000007714368 172375055 /nfs/dbraw/zinc/37/50/55/172375055.db2.gz TWWQQKWLFVLPCS-UHFFFAOYSA-N 1 0 215.276 1.216 50 30 BDEARO COCCOCCNC(=[NH2+])c1ccccc1 ZINC000062991835 174348120 /nfs/dbraw/zinc/34/81/20/174348120.db2.gz LMZGVBZLQOWOJK-UHFFFAOYSA-N 1 0 222.288 1.055 50 30 BDEARO C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)c1cccc(C#N)c1 ZINC000072542862 176808932 /nfs/dbraw/zinc/80/89/32/176808932.db2.gz GANNZYYVIAHRFI-GWCFXTLKSA-N 1 0 243.310 1.487 50 30 BDEARO CCC#CC[N@@H+]1CCC[C@H](CN2CCCC2=O)C1 ZINC000670440172 487489226 /nfs/dbraw/zinc/48/92/26/487489226.db2.gz WMUCNBIEHWVETJ-AWEZNQCLSA-N 1 0 248.370 1.734 50 30 BDEARO CCC#CC[NH+]1CCC(C)(C(=O)N(C)C)CC1 ZINC000670436566 491105331 /nfs/dbraw/zinc/10/53/31/491105331.db2.gz WIPNKDXAZBYCNL-UHFFFAOYSA-N 1 0 236.359 1.590 50 30 BDEARO C#CCC[NH+]1CCN(Cc2cncc(C)c2)CC1 ZINC000252489219 518248356 /nfs/dbraw/zinc/24/83/56/518248356.db2.gz JLCMOUYHTOHYRZ-UHFFFAOYSA-N 1 0 243.354 1.531 50 30 BDEARO C=C(C)CN1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000106908708 518603884 /nfs/dbraw/zinc/60/38/84/518603884.db2.gz WABYGVUMEMDYQB-QWHCGFSZSA-N 1 0 226.364 1.340 50 30 BDEARO C=C(C)CN1CC[N@H+](C[C@H](C)O)[C@@H](CC)C1 ZINC000106908710 518604495 /nfs/dbraw/zinc/60/44/95/518604495.db2.gz WABYGVUMEMDYQB-STQMWFEESA-N 1 0 226.364 1.340 50 30 BDEARO C=CCNC(=O)CC[N@@H+](C)[C@H](C)c1ccncn1 ZINC000244795936 518884690 /nfs/dbraw/zinc/88/46/90/518884690.db2.gz RQCACQUCAJNGPU-LLVKDONJSA-N 1 0 248.330 1.162 50 30 BDEARO CN1CCC[C@H]1C[NH2+]Cc1cccc(C#N)c1 ZINC000221147848 523852779 /nfs/dbraw/zinc/85/27/79/523852779.db2.gz CRONDXDDHXVCBT-AWEZNQCLSA-N 1 0 229.327 1.742 50 30 BDEARO Cn1c(CNC(=[NH2+])NC2CC2)nc2ccccc21 ZINC000097000428 631362968 /nfs/dbraw/zinc/36/29/68/631362968.db2.gz HUXZFZZJQNNCEI-UHFFFAOYSA-N 1 0 243.314 1.140 50 30 BDEARO CC(=O)O[C@H](C)CC#CC[NH+]1CCCC1 ZINC000002472328 642364760 /nfs/dbraw/zinc/36/47/60/642364760.db2.gz LURRSPSUISZTCL-LLVKDONJSA-N 1 0 209.289 1.427 50 30 BDEARO C[C@H](C#N)N1CCC([NH2+]C2CCCC2)CC1 ZINC000097086121 711520323 /nfs/dbraw/zinc/52/03/23/711520323.db2.gz FCSKWCJFLGNNKV-LLVKDONJSA-N 1 0 221.348 1.895 50 30 BDEARO CCn1cc(C[N@H+](C)C[C@H]2CCOC2)cc1C#N ZINC000826773352 968678621 /nfs/dbraw/zinc/67/86/21/968678621.db2.gz XUPLMKAVONBJQV-GFCCVEGCSA-N 1 0 247.342 1.848 50 30 BDEARO C#CC(C)(C)[N@@H+]1CC[C@H](O)[C@H]2CCC[C@@H]21 ZINC000043204635 973130443 /nfs/dbraw/zinc/13/04/43/973130443.db2.gz ABOWUBBXNPKAPQ-SRVKXCTJSA-N 1 0 207.317 1.634 50 30 BDEARO C=CCC(O)(CC=C)[C@H](C)[NH2+]Cc1nccn1C ZINC000952960955 974067281 /nfs/dbraw/zinc/06/72/81/974067281.db2.gz PCCFNOVGLMQFPS-LBPRGKRZSA-N 1 0 249.358 1.782 50 30 BDEARO C[N@@H+]1CCC[C@H]1COc1ncccc1C#N ZINC000259507049 976388822 /nfs/dbraw/zinc/38/88/22/976388822.db2.gz REGQKGINZNOBMU-NSHDSACASA-N 1 0 217.272 1.426 50 30 BDEARO COc1cc(C#N)ccc1C[NH2+][C@H](CO)C(C)C ZINC000097094637 398224340 /nfs/dbraw/zinc/22/43/40/398224340.db2.gz WUJANTYPNFZVNA-CYBMUJFWSA-N 1 0 248.326 1.673 50 30 BDEARO Cc1cc[n+](CC(=O)N2CCCCC2)cc1 ZINC000004905236 178309061 /nfs/dbraw/zinc/30/90/61/178309061.db2.gz DJJLCKMKDFVKBH-UHFFFAOYSA-N 1 0 219.308 1.295 50 30 BDEARO CCNC(NCc1nc(C)cs1)=[NH+]C ZINC000170621448 361892216 /nfs/dbraw/zinc/89/22/16/361892216.db2.gz AEAUJZNGMCHWHG-UHFFFAOYSA-N 1 0 212.322 1.136 50 30 BDEARO CCCn1c[n+](CC(=O)OCC)c2ccccc21 ZINC000005567993 342766327 /nfs/dbraw/zinc/76/63/27/342766327.db2.gz LDRQAXSWQXKAEH-UHFFFAOYSA-N 1 0 247.318 1.902 50 30 BDEARO C#CCNC(=O)C[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000040466236 538971198 /nfs/dbraw/zinc/97/11/98/538971198.db2.gz BSQWOAIKHSTTBD-OLZOCXBDSA-N 1 0 234.343 1.390 50 30 BDEARO C=C(C)[C@@H]1CC[C@](C)([NH2+]CCO)/C(=N/O)C1 ZINC000004475272 342873529 /nfs/dbraw/zinc/87/35/29/342873529.db2.gz BVVVQIVXMMNBRM-QWXOSHMISA-N 1 0 226.320 1.533 50 30 BDEARO C[C@@]1(c2ccccc2)CN(CC#N)CC[NH2+]1 ZINC000020791724 342994899 /nfs/dbraw/zinc/99/48/99/342994899.db2.gz SBHKBHBLGUHFDA-ZDUSSCGKSA-N 1 0 215.300 1.331 50 30 BDEARO C#CCN1CCC([NH2+]CCc2ccncc2)CC1 ZINC000048262076 343057753 /nfs/dbraw/zinc/05/77/53/343057753.db2.gz ZISQMYUWFBWNEX-UHFFFAOYSA-N 1 0 243.354 1.311 50 30 BDEARO C=CCNC(=[NH+]CCOC)N1CCC[C@@H](C)C1 ZINC000072876402 344380892 /nfs/dbraw/zinc/38/08/92/344380892.db2.gz IEAVVVRNKDMWKC-GFCCVEGCSA-N 1 0 239.363 1.496 50 30 BDEARO C=CCc1ccccc1OCC[NH2+]CCO ZINC000003003511 346544265 /nfs/dbraw/zinc/54/42/65/346544265.db2.gz LDTLLEPFICISFF-UHFFFAOYSA-N 1 0 221.300 1.376 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H]([C@H](C)O)C1 ZINC000110696346 323153662 /nfs/dbraw/zinc/15/36/62/323153662.db2.gz JZDDUWCUHABRTD-AVGNSLFASA-N 1 0 227.348 1.406 50 30 BDEARO [NH2+]=C(NC[C@H]1CC=CCC1)N1CCSCC1 ZINC000104177405 187643996 /nfs/dbraw/zinc/64/39/96/187643996.db2.gz LQGFRWMGDYTIPY-NSHDSACASA-N 1 0 239.388 1.706 50 30 BDEARO C=CCC(O)(CC=C)[C@@H]([NH3+])CCSC ZINC000002484866 187712222 /nfs/dbraw/zinc/71/22/22/187712222.db2.gz IASBFWGOKYWONK-JTQLQIEISA-N 1 0 215.362 1.950 50 30 BDEARO C=CC[N@@H+]1CCCC[C@H]1Cn1cccn1 ZINC000071875250 166355535 /nfs/dbraw/zinc/35/55/35/166355535.db2.gz BHLHAPHEEHKUBB-LBPRGKRZSA-N 1 0 205.305 1.924 50 30 BDEARO C=CCNC(=O)C[N@@H+](CC(C)C)C1CC1 ZINC000045751487 166364512 /nfs/dbraw/zinc/36/45/12/166364512.db2.gz PFACCLOQRIWJAL-UHFFFAOYSA-N 1 0 210.321 1.409 50 30 BDEARO C=CCNC(=O)C[N@@H+](C)[C@H](C)c1ccccc1 ZINC000069516832 166366905 /nfs/dbraw/zinc/36/69/05/166366905.db2.gz WHEYSOZDSTURKF-GFCCVEGCSA-N 1 0 232.327 1.982 50 30 BDEARO C[NH+]=C(NCCCOCC(C)C)N(C)C ZINC000096406964 188321596 /nfs/dbraw/zinc/32/15/96/188321596.db2.gz NJZUWSWNCGFELR-UHFFFAOYSA-N 1 0 215.341 1.186 50 30 BDEARO N#Cc1cccc(CN2CCC([NH3+])CC2)c1 ZINC000026514344 188354042 /nfs/dbraw/zinc/35/40/42/188354042.db2.gz LXXDAJSGINOLSW-UHFFFAOYSA-N 1 0 215.300 1.481 50 30 BDEARO CNC(NCc1ccc(OC)c(C)c1)=[NH+]C ZINC000066246451 188363212 /nfs/dbraw/zinc/36/32/12/188363212.db2.gz SJZZLXJVSXYNJC-UHFFFAOYSA-N 1 0 221.304 1.298 50 30 BDEARO C=C(C)CC[C@@H](C)[NH2+]CCc1nnc(N)s1 ZINC000065426691 188406624 /nfs/dbraw/zinc/40/66/24/188406624.db2.gz UHYVRTCBEZJFKB-SECBINFHSA-N 1 0 240.376 1.997 50 30 BDEARO N#Cc1ccc(OCC[N@H+]2CCC[C@H](O)C2)cc1 ZINC000020941410 181127831 /nfs/dbraw/zinc/12/78/31/181127831.db2.gz GFKGYINCKKSGNT-ZDUSSCGKSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1ccc(O[C@H]2CCC[NH2+]C2)cc1F ZINC000085223912 181128770 /nfs/dbraw/zinc/12/87/70/181128770.db2.gz BRTDLDNCKGWBSU-NSHDSACASA-N 1 0 220.247 1.828 50 30 BDEARO N#Cc1ccccc1OCC[NH2+]C[C@@H]1CCCO1 ZINC000004869859 181148978 /nfs/dbraw/zinc/14/89/78/181148978.db2.gz ZFSUVOBKQKHWDQ-ZDUSSCGKSA-N 1 0 246.310 1.706 50 30 BDEARO C=C(C)COCC[NH+]=C(N(C)C)N(C)C ZINC000252488168 363391224 /nfs/dbraw/zinc/39/12/24/363391224.db2.gz IMHCROQDKJBGCU-UHFFFAOYSA-N 1 0 213.325 1.058 50 30 BDEARO C=CCSCC(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065372520 166426529 /nfs/dbraw/zinc/42/65/29/166426529.db2.gz VKOISVUINNLEOA-MNOVXSKESA-N 1 0 240.372 1.259 50 30 BDEARO C[NH+]=C(N[C@@H]1CCC[C@@H]1C)N1CCCC1 ZINC000084691753 538533998 /nfs/dbraw/zinc/53/39/98/538533998.db2.gz BDWVVSXEFCHBJK-WDEREUQCSA-N 1 0 209.337 1.846 50 30 BDEARO C[NH+]=C(NCc1ccccc1)NC[C@@H]1CCCO1 ZINC000075583164 359335343 /nfs/dbraw/zinc/33/53/43/359335343.db2.gz UERQQGAKOJOLFF-ZDUSSCGKSA-N 1 0 247.342 1.531 50 30 BDEARO N#Cc1cccc(C[NH2+]C2CSC2)c1 ZINC000306382808 359734632 /nfs/dbraw/zinc/73/46/32/359734632.db2.gz UTKMVZBKIGWDFB-UHFFFAOYSA-N 1 0 204.298 1.763 50 30 BDEARO C[C@@](C#N)(NC(=O)C[NH+]1CCCCCC1)C1CC1 ZINC000007016086 361174115 /nfs/dbraw/zinc/17/41/15/361174115.db2.gz YJEOZPGAOWRSOC-AWEZNQCLSA-N 1 0 249.358 1.671 50 30 BDEARO COc1cc(C#N)ccc1O[C@H]1CCC[NH2+]C1 ZINC000012359833 370853236 /nfs/dbraw/zinc/85/32/36/370853236.db2.gz DQDILUBZRNIFAM-NSHDSACASA-N 1 0 232.283 1.698 50 30 BDEARO N#Cc1cc2n(n1)CCC[N@@H+]([C@@H]1CCSC1)C2 ZINC000584893971 369040971 /nfs/dbraw/zinc/04/09/71/369040971.db2.gz SVXWHYKWTSYKBH-LLVKDONJSA-N 1 0 248.355 1.466 50 30 BDEARO CCCNC(=[NH2+])NCC[C@H](C)SC ZINC000072272562 169183165 /nfs/dbraw/zinc/18/31/65/169183165.db2.gz XDOJPWRJPNQDCV-QMMMGPOBSA-N 1 0 203.355 1.442 50 30 BDEARO CCCS(=O)(=O)OC[C@@H]1CCCCC[C@@H]1[NH3+] ZINC000095469482 169333834 /nfs/dbraw/zinc/33/38/34/169333834.db2.gz UPXNEKBNTYSUBS-QWRGUYRKSA-N 1 0 249.376 1.650 50 30 BDEARO C[C@H]([NH2+]CCCC#N)[C@H](C)n1cccn1 ZINC000071882136 383819660 /nfs/dbraw/zinc/81/96/60/383819660.db2.gz RAXAIAMXDSNFSY-QWRGUYRKSA-N 1 0 206.293 1.726 50 30 BDEARO CCc1ccc[n+](OC(=O)N(CC)CC)c1 ZINC000000201411 384500729 /nfs/dbraw/zinc/50/07/29/384500729.db2.gz UEMFBYKRFCXGHW-UHFFFAOYSA-N 1 0 223.296 1.427 50 30 BDEARO C=CC#C[C@]1(O)C[C@H](C)[N+](C)(C)C[C@@H]1C ZINC000013572549 384487171 /nfs/dbraw/zinc/48/71/71/384487171.db2.gz AZFNTQRIGXUFRT-AVGNSLFASA-N 1 0 208.325 1.412 50 30 BDEARO CC[NH+]1CCN(c2ccc(C#N)cc2OC)CC1 ZINC000095217822 385682980 /nfs/dbraw/zinc/68/29/80/385682980.db2.gz PQYJZNRENLHALQ-UHFFFAOYSA-N 1 0 245.326 1.709 50 30 BDEARO C#CC[NH2+][C@H](C(C)C)[C@H](O)c1ccccc1 ZINC000390306573 385698379 /nfs/dbraw/zinc/69/83/79/385698379.db2.gz DUPPCYAIRPLLJL-ZIAGYGMSSA-N 1 0 217.312 1.967 50 30 BDEARO Cc1nnc(N[C@H](C)CC[NH+](C)C)c(C#N)c1C ZINC000049560004 386781929 /nfs/dbraw/zinc/78/19/29/386781929.db2.gz ZXOFWSFFMVDBKL-SECBINFHSA-N 1 0 247.346 1.717 50 30 BDEARO C#CC[N@H+](Cc1ccccc1)C[C@@H](C)O ZINC000071921809 387124597 /nfs/dbraw/zinc/12/45/97/387124597.db2.gz TWOMFPSSDRDFID-GFCCVEGCSA-N 1 0 203.285 1.503 50 30 BDEARO C[C@H]([C@H](C)[NH2+]C[C@@H](C#N)CCC#N)n1cccn1 ZINC000229570704 387178551 /nfs/dbraw/zinc/17/85/51/387178551.db2.gz LIHKPULQHLYWOV-YNEHKIRRSA-N 1 0 245.330 1.866 50 30 BDEARO Cn1cc(C[N@H+](C)C[C@@H]2CCOC2)cc1C#N ZINC000191428378 387396796 /nfs/dbraw/zinc/39/67/96/387396796.db2.gz ZAFASHWZXFPGKD-NSHDSACASA-N 1 0 233.315 1.365 50 30 BDEARO CCNC(NCCc1ccsc1)=[NH+]CC ZINC000097199634 387465314 /nfs/dbraw/zinc/46/53/14/387465314.db2.gz ZXDXDGXTEMFHBV-UHFFFAOYSA-N 1 0 225.361 1.866 50 30 BDEARO CC(C)[N@H+](CC[NH+]=C(N(C)C)N(C)C)C1CC1 ZINC000195529985 388478217 /nfs/dbraw/zinc/47/82/17/388478217.db2.gz ROHVSSZWVPCMJS-UHFFFAOYSA-N 1 0 240.395 1.338 50 30 BDEARO C=C(C)C[N@@H+]1CCN(Cc2nccn2C)[C@H](C)C1 ZINC000069510701 388418683 /nfs/dbraw/zinc/41/86/83/388418683.db2.gz GZYZDAQFZZPWKN-CYBMUJFWSA-N 1 0 248.374 1.502 50 30 BDEARO C=C(C)C[N@H+]1CCN(CCOCC)[C@@H](C)C1 ZINC000069706652 388424998 /nfs/dbraw/zinc/42/49/98/388424998.db2.gz QTNLHYZHNUOLEC-ZDUSSCGKSA-N 1 0 226.364 1.605 50 30 BDEARO CCc1ccc(NC(=O)C[n+]2ccn(C)c2)cc1 ZINC000002519826 388834573 /nfs/dbraw/zinc/83/45/73/388834573.db2.gz ISRWMBGWRLUJJA-UHFFFAOYSA-O 1 0 244.318 1.514 50 30 BDEARO CCNC(NC[C@@H]1CCO[C@@H]1C(C)C)=[NH+]CC ZINC000097227340 388835263 /nfs/dbraw/zinc/83/52/63/388835263.db2.gz VNVCJWGOCWRMIS-NWDGAFQWSA-N 1 0 241.379 1.623 50 30 BDEARO CCNC(NC[C@@H]1CCO[C@H]1C(C)C)=[NH+]CC ZINC000097227343 388835269 /nfs/dbraw/zinc/83/52/69/388835269.db2.gz VNVCJWGOCWRMIS-RYUDHWBXSA-N 1 0 241.379 1.623 50 30 BDEARO Cc1c[n+](CC(=O)c2ccccc2)cc(C)n1 ZINC000015635759 177637409 /nfs/dbraw/zinc/63/74/09/177637409.db2.gz JBXXIKJKJZYROL-UHFFFAOYSA-N 1 0 227.287 1.869 50 30 BDEARO c1ccc(N2CC[NH+](C[C@@H]3CO3)CC2)cc1 ZINC000019390140 132324574 /nfs/dbraw/zinc/32/45/74/132324574.db2.gz ODICSUWNOCWVPI-CYBMUJFWSA-N 1 0 218.300 1.207 50 30 BDEARO N#Cc1c(F)cccc1N1CC[NH2+]CC1 ZINC000021949817 132332127 /nfs/dbraw/zinc/33/21/27/132332127.db2.gz YTXMIHGQCNDLOD-UHFFFAOYSA-N 1 0 205.236 1.107 50 30 BDEARO [NH2+]=C(NCCCc1ccccc1)N1CCOCC1 ZINC000104153195 398073187 /nfs/dbraw/zinc/07/31/87/398073187.db2.gz PJOCNEKSZKYUMJ-UHFFFAOYSA-N 1 0 247.342 1.266 50 30 BDEARO C=C(C)C[NH2+][C@@H](CC(N)=O)C1CCCCC1 ZINC000182019858 398121902 /nfs/dbraw/zinc/12/19/02/398121902.db2.gz WVTQCEWUOODHNY-LBPRGKRZSA-N 1 0 224.348 1.976 50 30 BDEARO C#CC[NH2+]C(C)(C)C(=O)NCC1CCCCC1 ZINC000095981802 166187351 /nfs/dbraw/zinc/18/73/51/166187351.db2.gz NWDKMGDJBJIZEZ-UHFFFAOYSA-N 1 0 236.359 1.684 50 30 BDEARO C#CC[NH2+][C@@H](C)[C@@H]1COc2ccccc21 ZINC000097374696 166191118 /nfs/dbraw/zinc/19/11/18/166191118.db2.gz PWRWECHTDAPHKX-JQWIXIFHSA-N 1 0 201.269 1.774 50 30 BDEARO C#CC[NH2+][C@@](C)(COC)c1ccccc1 ZINC000095985819 166191199 /nfs/dbraw/zinc/19/11/99/166191199.db2.gz GBOHCASQZXGGGC-ZDUSSCGKSA-N 1 0 203.285 1.771 50 30 BDEARO C=CCC[N@H+]1CCSC[C@@H]1CC(=O)OC ZINC000089400773 166264588 /nfs/dbraw/zinc/26/45/88/166264588.db2.gz IMMJSZSMZSWELQ-JTQLQIEISA-N 1 0 229.345 1.543 50 30 BDEARO C=CCC[C@@H](CC)[NH2+][C@@H]1CCCNC1=O ZINC000095421376 166296270 /nfs/dbraw/zinc/29/62/70/166296270.db2.gz LSILJJFZXCVLHR-GHMZBOCLSA-N 1 0 210.321 1.599 50 30 BDEARO C=CCN(CC1CCCCC1)C(=O)CC[NH3+] ZINC000237840874 166326771 /nfs/dbraw/zinc/32/67/71/166326771.db2.gz MAOJCVNLQDQSLF-UHFFFAOYSA-N 1 0 224.348 1.930 50 30 BDEARO C=CCN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069630568 166355606 /nfs/dbraw/zinc/35/56/06/166355606.db2.gz BJGSTTHESVKNOV-LBPRGKRZSA-N 1 0 226.364 1.197 50 30 BDEARO C=CCNC(=O)N1CC[C@@H](C[N@@H+](C)CCC)C1 ZINC000080654153 166377340 /nfs/dbraw/zinc/37/73/40/166377340.db2.gz BBTPVWJNYNRFBD-LBPRGKRZSA-N 1 0 239.363 1.546 50 30 BDEARO COCCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000104152688 410927286 /nfs/dbraw/zinc/92/72/86/410927286.db2.gz DNZUDXJUGRWMCN-JTQLQIEISA-N 1 0 213.325 1.070 50 30 BDEARO CCNC(NCc1nc(C)sc1C)=[NH+]CC ZINC000134155860 170042619 /nfs/dbraw/zinc/04/26/19/170042619.db2.gz LUXKZPXXXHMCDZ-UHFFFAOYSA-N 1 0 240.376 1.835 50 30 BDEARO CCOC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164486 170240976 /nfs/dbraw/zinc/24/09/76/170240976.db2.gz AGMGMGLDVVGABA-UHFFFAOYSA-N 1 0 240.347 1.855 50 30 BDEARO C[C@H](c1ccccc1)[N@H+](C)CC(=O)NCCC#N ZINC000044889333 177037274 /nfs/dbraw/zinc/03/72/74/177037274.db2.gz LDRVLAQQRQDKRJ-GFCCVEGCSA-N 1 0 245.326 1.709 50 30 BDEARO CCNC(=[NH2+])N1CC[C@H](c2ccco2)C1 ZINC000195534119 487792992 /nfs/dbraw/zinc/79/29/92/487792992.db2.gz YDUAYSVIJSLEBZ-VIFPVBQESA-N 1 0 207.277 1.404 50 30 BDEARO CNC(NC[C@H]1CCc2ccccc21)=[NH+]C ZINC000111994552 518571743 /nfs/dbraw/zinc/57/17/43/518571743.db2.gz PDGNWZGJVJTWNU-LLVKDONJSA-N 1 0 217.316 1.511 50 30 BDEARO C=CCNC(=O)CC[N@@H+](C)[C@@H](C)c1ccncn1 ZINC000244795937 518884585 /nfs/dbraw/zinc/88/45/85/518884585.db2.gz RQCACQUCAJNGPU-NSHDSACASA-N 1 0 248.330 1.162 50 30 BDEARO COC[C@H](C)NC(=[NH2+])NCc1cccs1 ZINC000252479137 522598450 /nfs/dbraw/zinc/59/84/50/522598450.db2.gz AZVSKMFDDQOYMW-QMMMGPOBSA-N 1 0 227.333 1.187 50 30 BDEARO CN(C)C(=[NH2+])NCc1ccc(Cl)cc1F ZINC000252536213 523967448 /nfs/dbraw/zinc/96/74/48/523967448.db2.gz HWMHAFFRIGHCBR-UHFFFAOYSA-N 1 0 229.686 1.855 50 30 BDEARO C[C@H](Cn1cccn1)[NH2+]Cc1cccc(C#N)c1 ZINC000035259044 524779019 /nfs/dbraw/zinc/77/90/19/524779019.db2.gz JXXLGBBGPICQPL-GFCCVEGCSA-N 1 0 240.310 1.933 50 30 BDEARO O=C(C[N+](=O)[C@H]1CCCC1=NO)c1ccccc1 ZINC000885816336 592103476 /nfs/dbraw/zinc/10/34/76/592103476.db2.gz FJVSTQFBKBCZRQ-JFXMHLBCSA-N 1 0 246.266 1.833 50 30 BDEARO C=CCSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000820497020 968475495 /nfs/dbraw/zinc/47/54/95/968475495.db2.gz QTQRQMHPVZDAFR-VIFPVBQESA-N 1 0 238.360 1.560 50 30 BDEARO N#C[C@H](c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000019230080 136208356 /nfs/dbraw/zinc/20/83/56/136208356.db2.gz PWCPUKJSYSOSNG-GFCCVEGCSA-N 1 0 219.263 1.296 50 30 BDEARO CC#CC[C@H](CO)[NH2+]C[C@@H]1CCSC1 ZINC000585118517 398171901 /nfs/dbraw/zinc/17/19/01/398171901.db2.gz RUAKIDQKVHBNKY-WDEREUQCSA-N 1 0 213.346 1.103 50 30 BDEARO CC(C)OCCNC(=[NH2+])N1CCCCCC1 ZINC000170594893 361769649 /nfs/dbraw/zinc/76/96/49/361769649.db2.gz SEQKEJATJXJZMK-UHFFFAOYSA-N 1 0 227.352 1.602 50 30 BDEARO Nc1cc[nH+]cc1/C(=N/O)c1ccccc1 ZINC000004473052 342748113 /nfs/dbraw/zinc/74/81/13/342748113.db2.gz PPFBNKWEGZCLQJ-NTCAYCPXSA-N 1 0 213.240 1.890 50 30 BDEARO C=C(Cl)C[N@@H+]1CCC[C@@H](C2OCCO2)C1 ZINC000069489536 398330023 /nfs/dbraw/zinc/33/00/23/398330023.db2.gz ZEIPBDHATRIXCB-SNVBAGLBSA-N 1 0 231.723 1.824 50 30 BDEARO N#CCN1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000069873525 343045309 /nfs/dbraw/zinc/04/53/09/343045309.db2.gz STRKKPCDOCZNNH-ZDUSSCGKSA-N 1 0 221.348 1.850 50 30 BDEARO CCCC[NH+]=C(NC[C@H]1CCCO1)NC1CC1 ZINC000072271922 343122233 /nfs/dbraw/zinc/12/22/33/343122233.db2.gz SXEQVQKSBWNDHB-GFCCVEGCSA-N 1 0 239.363 1.663 50 30 BDEARO C#CC[NH2+][C@H](C(=O)NC1CCCCC1)C(C)C ZINC000097232854 344102387 /nfs/dbraw/zinc/10/23/87/344102387.db2.gz BKGKUHPJGXFURK-ZDUSSCGKSA-N 1 0 236.359 1.683 50 30 BDEARO C[S@@](=O)CC[NH2+]Cc1cccc(C#N)c1 ZINC000072286920 344273521 /nfs/dbraw/zinc/27/35/21/344273521.db2.gz DXLJEJSGDUYULF-HNNXBMFYSA-N 1 0 222.313 1.026 50 30 BDEARO C[NH+]=C(NCc1cc(C)on1)NCc1ccco1 ZINC000225541280 344397048 /nfs/dbraw/zinc/39/70/48/344397048.db2.gz LUGZQIWBIIVVMX-UHFFFAOYSA-N 1 0 248.286 1.441 50 30 BDEARO C[NH+]=C(NCCCCC#N)N[C@@H]1C[C@H]1C ZINC000083899665 345920789 /nfs/dbraw/zinc/92/07/89/345920789.db2.gz BZBQTJNYQXFNOY-NXEZZACHSA-N 1 0 208.309 1.254 50 30 BDEARO C[NH+]=C(NCCc1cccs1)N1CCCC1 ZINC000072270941 537965853 /nfs/dbraw/zinc/96/58/53/537965853.db2.gz PWKQVZLGDNBTDR-UHFFFAOYSA-N 1 0 237.372 1.962 50 30 BDEARO C=CCn1c2ccccc2n(CC(C)=O)c1=N ZINC000367627962 347166527 /nfs/dbraw/zinc/16/65/27/347166527.db2.gz WQWJNMSBIQNWTL-UHFFFAOYSA-N 1 0 229.283 1.697 50 30 BDEARO C=CCOCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000195556009 347640223 /nfs/dbraw/zinc/64/02/23/347640223.db2.gz LTRWGIODBIGEBP-LLVKDONJSA-N 1 0 225.336 1.236 50 30 BDEARO C=CCC[C@H](C)[NH2+]C[C@]1(O)CCSC1 ZINC000134927013 166299571 /nfs/dbraw/zinc/29/95/71/166299571.db2.gz UMKPMUDXHLRZBP-WDEREUQCSA-N 1 0 215.362 1.799 50 30 BDEARO CNC(NC[C@@H](Nc1ccccc1)C(C)C)=[NH+]C ZINC000065520175 191001576 /nfs/dbraw/zinc/00/15/76/191001576.db2.gz LINOTVFKSLZXTF-CYBMUJFWSA-N 1 0 248.374 1.918 50 30 BDEARO CNC(NC[C@H](Nc1ccccc1)C(C)C)=[NH+]C ZINC000065520179 191001856 /nfs/dbraw/zinc/00/18/56/191001856.db2.gz LINOTVFKSLZXTF-ZDUSSCGKSA-N 1 0 248.374 1.918 50 30 BDEARO C=CCC(O)(CC=C)C[NH2+][C@H]1CCSC1 ZINC000065381578 187710208 /nfs/dbraw/zinc/71/02/08/187710208.db2.gz GWSHKJROKNIDLX-NSHDSACASA-N 1 0 227.373 1.965 50 30 BDEARO CC[N@@H+]1CCCC[C@H]1CNC(=O)c1cncnc1 ZINC000330879410 353190490 /nfs/dbraw/zinc/19/04/90/353190490.db2.gz XXFYNFNKLUIMOZ-LBPRGKRZSA-N 1 0 248.330 1.656 50 30 BDEARO CC#CC[NH+]1CCC(OC[C@@H]2CCCO2)CC1 ZINC000089914011 188271840 /nfs/dbraw/zinc/27/18/40/188271840.db2.gz NNZMMNFDNJCRAN-AWEZNQCLSA-N 1 0 237.343 1.670 50 30 BDEARO C=C(C)CNC(=[NH2+])NCCc1cccs1 ZINC000069809880 188304765 /nfs/dbraw/zinc/30/47/65/188304765.db2.gz FHUDQKGBDKMSPI-UHFFFAOYSA-N 1 0 223.345 1.771 50 30 BDEARO Cn1ncc(C#N)c1/[NH+]=C/N1CCCC1 ZINC000101063314 188322599 /nfs/dbraw/zinc/32/25/99/188322599.db2.gz ATEXQZICNTWVBA-XYOKQWHBSA-N 1 0 203.249 1.047 50 30 BDEARO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@@]2(CCOC2)C1 ZINC000089819362 188317928 /nfs/dbraw/zinc/31/79/28/188317928.db2.gz NSBJLKMBKBJQGB-QWHCGFSZSA-N 1 0 233.315 1.542 50 30 BDEARO CCOc1ccccc1OCC#CC[NH2+]C ZINC000016622213 353385766 /nfs/dbraw/zinc/38/57/66/353385766.db2.gz KPRPJIKQZIKFNH-UHFFFAOYSA-N 1 0 219.284 1.687 50 30 BDEARO CNC(=[NH2+])NC[C@H](C)Oc1cccc(C)c1 ZINC000195530951 188353030 /nfs/dbraw/zinc/35/30/30/188353030.db2.gz RUYRAPGXJHEYSI-JTQLQIEISA-N 1 0 221.304 1.296 50 30 BDEARO CCOc1cccc(OCC#CC[NH2+]C)c1 ZINC000016623527 353405082 /nfs/dbraw/zinc/40/50/82/353405082.db2.gz XEUKVZDPJICJFS-UHFFFAOYSA-N 1 0 219.284 1.687 50 30 BDEARO C=C(Cl)CN1CCC(NC(=O)C2CC2)CC1 ZINC000042294396 188396922 /nfs/dbraw/zinc/39/69/22/188396922.db2.gz MESJBLYARPLEHT-UHFFFAOYSA-N 1 0 242.750 1.730 50 30 BDEARO NC(=[NH2+])NN=Cc1ccccc1OC(F)F ZINC000252448255 363255734 /nfs/dbraw/zinc/25/57/34/363255734.db2.gz UNYUBBYZANTKSE-UHFFFAOYSA-N 1 0 228.202 1.105 50 30 BDEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@H]1CO ZINC000042432834 181148910 /nfs/dbraw/zinc/14/89/10/181148910.db2.gz GXPJKGJOQDQNLB-ZDUSSCGKSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@@H](O)C1 ZINC000042371546 181149457 /nfs/dbraw/zinc/14/94/57/181149457.db2.gz BSJWHGPDMBRURF-CYBMUJFWSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1ccnc(OCCC2CC[NH2+]CC2)c1 ZINC000095072075 181157961 /nfs/dbraw/zinc/15/79/61/181157961.db2.gz HURIPJAISUUEMU-UHFFFAOYSA-N 1 0 231.299 1.722 50 30 BDEARO CC[C@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1[NH+](C)C ZINC000084735516 538534379 /nfs/dbraw/zinc/53/43/79/538534379.db2.gz XVEKAVUYXMUQRD-QWRGUYRKSA-N 1 0 237.347 1.335 50 30 BDEARO CC[NH+]=C(NC[C@@H](C)O)NCC1CCCCC1 ZINC000075611818 359340903 /nfs/dbraw/zinc/34/09/03/359340903.db2.gz UMDMCVLBHWPZRV-LLVKDONJSA-N 1 0 241.379 1.503 50 30 BDEARO CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C#N ZINC000002009463 359678313 /nfs/dbraw/zinc/67/83/13/359678313.db2.gz VCVQSRCYSKKPBA-LBPRGKRZSA-N 1 0 248.326 1.686 50 30 in-man BDEARO NC(=[NH2+])Nc1nc2ccc(F)cc2s1 ZINC000085389196 181324127 /nfs/dbraw/zinc/32/41/27/181324127.db2.gz YORXEYNUGHNFJW-UHFFFAOYSA-N 1 0 210.237 1.340 50 30 BDEARO CN(C[C@@H]1CCCC[N@@H+]1C)c1cc(C#N)ccn1 ZINC000584895258 369041898 /nfs/dbraw/zinc/04/18/98/369041898.db2.gz DRRBGWYKXVBDBM-ZDUSSCGKSA-N 1 0 244.342 1.874 50 30 BDEARO COC[C@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000019904719 371199062 /nfs/dbraw/zinc/19/90/62/371199062.db2.gz WJWUYNYTPXVODQ-JTQLQIEISA-N 1 0 204.273 1.683 50 30 BDEARO COCCNC(=[NH2+])NC1CC(c2ccccc2)C1 ZINC000225541458 371555457 /nfs/dbraw/zinc/55/54/57/371555457.db2.gz VWKYUBSNRJVCPR-UHFFFAOYSA-N 1 0 247.342 1.483 50 30 BDEARO C[NH+]=C(NCCC1CCCC1)NC1CC1 ZINC000225541227 371555485 /nfs/dbraw/zinc/55/54/85/371555485.db2.gz LPDSHQBWCSRQRB-UHFFFAOYSA-N 1 0 209.337 1.894 50 30 BDEARO O=C(C[n+]1ccncc1)c1ccc(F)cc1 ZINC000001666154 182032404 /nfs/dbraw/zinc/03/24/04/182032404.db2.gz CJFYKSCSUDSRCF-UHFFFAOYSA-N 1 0 217.223 1.391 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000040473959 373293283 /nfs/dbraw/zinc/29/32/83/373293283.db2.gz KFZRSLLTURWYME-QWHCGFSZSA-N 1 0 249.358 1.528 50 30 BDEARO C=CCNC(NCCOC)=[NH+]CCC(C)C ZINC000069514470 373341530 /nfs/dbraw/zinc/34/15/30/373341530.db2.gz XLZLBMVXZWSOHS-UHFFFAOYSA-N 1 0 227.352 1.400 50 30 BDEARO CC1(C)CC(NCCC#N)CC(C)(C)[NH2+]1 ZINC000002494891 383965453 /nfs/dbraw/zinc/96/54/53/383965453.db2.gz ZQWMCKVAMCDZSL-UHFFFAOYSA-N 1 0 209.337 1.799 50 30 BDEARO Cc1c(C[NH2+]CC2(O)CCC2)cc(C#N)n1C ZINC000134518595 384343340 /nfs/dbraw/zinc/34/33/40/384343340.db2.gz HBZZFQRMORSSFO-UHFFFAOYSA-N 1 0 233.315 1.210 50 30 BDEARO O=C(C[N+](=O)[C@@H]1CCCC1=NO)c1ccccc1 ZINC000013098297 384345708 /nfs/dbraw/zinc/34/57/08/384345708.db2.gz FJVSTQFBKBCZRQ-OFZHJYOZSA-N 1 0 246.266 1.833 50 30 BDEARO CNC(NCc1sc(C)nc1C)=[NH+]C ZINC000097212641 384713794 /nfs/dbraw/zinc/71/37/94/384713794.db2.gz UZTLJAGCPWOFQN-UHFFFAOYSA-N 1 0 212.322 1.055 50 30 BDEARO C[NH+]=C(NCc1ccn(C)c1)NCc1ccco1 ZINC000097212847 384715119 /nfs/dbraw/zinc/71/51/19/384715119.db2.gz OQOPIDDQJUOEEW-UHFFFAOYSA-N 1 0 246.314 1.483 50 30 BDEARO CC(C)(C)OC(=O)NC1(C#N)CC[NH2+]CC1 ZINC000085210726 384768700 /nfs/dbraw/zinc/76/87/00/384768700.db2.gz LIVIABCTKQGIPN-UHFFFAOYSA-N 1 0 225.292 1.157 50 30 BDEARO C[C@@H]1C[N@H+](C)[C@@H](C)c2cc(/C=N/CCO)[nH]c21 ZINC000018194858 384985379 /nfs/dbraw/zinc/98/53/79/384985379.db2.gz VANJHXWVRNXXCT-ANQXUQOXSA-N 1 0 235.331 1.536 50 30 BDEARO CN(CCC#N)CCCNC(=O)OC(C)(C)C ZINC000096412985 385126651 /nfs/dbraw/zinc/12/66/51/385126651.db2.gz UKNGHVWHWDGEOA-UHFFFAOYSA-N 1 0 241.335 1.747 50 30 BDEARO C=CC[C@@]1(CO)CCCN(CC(C)(C)[NH3+])C1 ZINC000091595741 386302030 /nfs/dbraw/zinc/30/20/30/386302030.db2.gz NQSZQZQTGPTGQH-CYBMUJFWSA-N 1 0 226.364 1.374 50 30 BDEARO CC(C)(C)[C@](C)(O)C#CC[NH+]1CCCC1 ZINC000000068633 386596280 /nfs/dbraw/zinc/59/62/80/386596280.db2.gz ARRWQQOLYYCQKF-CYBMUJFWSA-N 1 0 209.333 1.883 50 30 BDEARO C=CC[NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C ZINC000006678560 386830080 /nfs/dbraw/zinc/83/00/80/386830080.db2.gz KJBDFDIZZQAADT-UHFFFAOYSA-N 1 0 231.299 1.153 50 30 BDEARO C[C@H](O)CC[N@H+](C)Cc1ccccc1C#N ZINC000075780370 387357346 /nfs/dbraw/zinc/35/73/46/387357346.db2.gz KRBSSCVUIPJPLZ-NSHDSACASA-N 1 0 218.300 1.761 50 30 BDEARO C#CCCCOc1ccc(C(N)=[NH2+])cn1 ZINC000263622764 387385618 /nfs/dbraw/zinc/38/56/18/387385618.db2.gz ASFZVQRBONXNOY-UHFFFAOYSA-N 1 0 203.245 1.158 50 30 BDEARO Cc1ccc(CNC(=[NH2+])NC[C@H]2CCCO2)cc1 ZINC000069508547 388418648 /nfs/dbraw/zinc/41/86/48/388418648.db2.gz ZMWDMFLOQJWQKN-CYBMUJFWSA-N 1 0 247.342 1.578 50 30 BDEARO CNC(NCCOc1c(C)cccc1C)=[NH+]C ZINC000069656141 388423448 /nfs/dbraw/zinc/42/34/48/388423448.db2.gz XGTHYLNEPZXXIB-UHFFFAOYSA-N 1 0 235.331 1.477 50 30 BDEARO C=C(C)CN1CC[N@H+](CCOC)[C@@H](CC)C1 ZINC000069739237 388426080 /nfs/dbraw/zinc/42/60/80/388426080.db2.gz WDCIHCAWPJNTPK-ZDUSSCGKSA-N 1 0 226.364 1.605 50 30 BDEARO Cn1cc([C@H]2CCC[N@@H+]2CCCC#N)cn1 ZINC000069977914 388431101 /nfs/dbraw/zinc/43/11/01/388431101.db2.gz IGSBQKDKPREYTA-GFCCVEGCSA-N 1 0 218.304 1.861 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000097084367 388832750 /nfs/dbraw/zinc/83/27/50/388832750.db2.gz BMMYESWWAKQMGY-TUAOUCFPSA-N 1 0 241.331 1.461 50 30 BDEARO N#Cc1ccc(N2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000091015627 132237509 /nfs/dbraw/zinc/23/75/09/132237509.db2.gz PITHMNZNUXBCNE-CQSZACIVSA-N 1 0 227.311 1.843 50 30 BDEARO C[NH+]1CCN(c2ccc(C#N)cc2)CC1 ZINC000000236863 132313232 /nfs/dbraw/zinc/31/32/32/132313232.db2.gz ZSDPKKGOSKXEHN-UHFFFAOYSA-N 1 0 201.273 1.310 50 30 BDEARO N#Cc1cccnc1N1CCC(C[NH3+])CC1 ZINC000044514835 132354250 /nfs/dbraw/zinc/35/42/50/132354250.db2.gz YBQRQUYZZBTVAU-UHFFFAOYSA-N 1 0 216.288 1.128 50 30 BDEARO CCOC1(C[NH+]=C(N(C)C)N(C)C)CCCC1 ZINC000263075738 135331187 /nfs/dbraw/zinc/33/11/87/135331187.db2.gz HFDKYVYCFPPTCQ-UHFFFAOYSA-N 1 0 241.379 1.815 50 30 BDEARO C=CCSCC(=O)NC[C@H]1CCC[N@@H+](C)C1 ZINC000067855617 398023371 /nfs/dbraw/zinc/02/33/71/398023371.db2.gz NHXWTZBSCXAMNN-LLVKDONJSA-N 1 0 242.388 1.364 50 30 BDEARO C#CC[NH2+][C@H](C)[C@@H]1COc2ccccc21 ZINC000097374698 166192535 /nfs/dbraw/zinc/19/25/35/166192535.db2.gz PWRWECHTDAPHKX-PWSUYJOCSA-N 1 0 201.269 1.774 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@@H]1CCC(=O)N(C)C1 ZINC000126845419 166296104 /nfs/dbraw/zinc/29/61/04/166296104.db2.gz VPKODQMAZWKQKZ-GHMZBOCLSA-N 1 0 210.321 1.552 50 30 BDEARO C=CCC[C@H](C)[NH2+]C[C@H]1CCCS1(=O)=O ZINC000126882943 166299908 /nfs/dbraw/zinc/29/99/08/166299908.db2.gz KGZDGMSGBYFKGC-WDEREUQCSA-N 1 0 231.361 1.508 50 30 BDEARO C=CCC[C@H](CC)[NH2+][C@H]1CCC(=O)N(C)C1 ZINC000095968257 166301502 /nfs/dbraw/zinc/30/15/02/166301502.db2.gz SBZDRJGAANYBLP-RYUDHWBXSA-N 1 0 224.348 1.942 50 30 BDEARO C=CC[N@@H+](CCOC)Cc1ccnc(N)c1 ZINC000193579318 166342355 /nfs/dbraw/zinc/34/23/55/166342355.db2.gz KICCCUOUHRBODW-UHFFFAOYSA-N 1 0 221.304 1.298 50 30 BDEARO C=CCN(Cc1ccccn1)[C@H]1CCC[NH2+]C1 ZINC000067604042 166346021 /nfs/dbraw/zinc/34/60/21/166346021.db2.gz KMUSAMPTPVJAAP-AWEZNQCLSA-N 1 0 231.343 1.822 50 30 BDEARO CC(C)c1ccccc1OC/C=N/N(C)C(N)=[NH2+] ZINC000019851079 167642438 /nfs/dbraw/zinc/64/24/38/167642438.db2.gz ZAQHIJTXBSCVOC-LZYBPNLTSA-N 1 0 248.330 2.000 50 30 BDEARO CCOC(=O)CN1C[C@@H](C)/C(=N/O)C[C@H]1C ZINC000105424899 170220959 /nfs/dbraw/zinc/22/09/59/170220959.db2.gz RBDFMWNZVNGHMH-JARRNNGKSA-N 1 0 228.292 1.110 50 30 BDEARO CCOC(=O)CN1C[C@@H](C)/C(=N/O)C[C@@H]1C ZINC000036499854 170221265 /nfs/dbraw/zinc/22/12/65/170221265.db2.gz RBDFMWNZVNGHMH-AITUUCJRSA-N 1 0 228.292 1.110 50 30 BDEARO C=CC[C@@]1(C(=O)Nc2cc[nH]n2)CCC[NH2+]1 ZINC000635527729 412139085 /nfs/dbraw/zinc/13/90/85/412139085.db2.gz LEWPPMJJNWXPOP-NSHDSACASA-N 1 0 220.276 1.047 50 30 BDEARO CNC(=[NH2+])NCCOc1ccc(Cl)cc1 ZINC000072280363 172956373 /nfs/dbraw/zinc/95/63/73/172956373.db2.gz BPVNHIJYQKUXPK-UHFFFAOYSA-N 1 0 227.695 1.253 50 30 BDEARO C[N@@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000003258708 173013408 /nfs/dbraw/zinc/01/34/08/173013408.db2.gz JLSCIZQUJHOUKD-UHFFFAOYSA-N 1 0 243.310 1.336 50 30 BDEARO CNC(N[C@@H]1C[C@@H]1C1CCCCC1)=[NH+]C ZINC000097009504 173211384 /nfs/dbraw/zinc/21/13/84/173211384.db2.gz JSLHFUGSFOKNEJ-GHMZBOCLSA-N 1 0 209.337 1.750 50 30 BDEARO CNC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC000000393836 173320888 /nfs/dbraw/zinc/32/08/88/173320888.db2.gz NVTHHBZDNKNEDB-UHFFFAOYSA-N 1 0 229.327 1.764 50 30 BDEARO COC(=O)[C@@H](C)[N+](C)(C)Cc1ccccc1 ZINC000001906177 173694604 /nfs/dbraw/zinc/69/46/04/173694604.db2.gz OFOVFNKDRVPGDH-LLVKDONJSA-N 1 0 222.308 1.825 50 30 BDEARO COC(=O)[C@H](C)[N+](C)(C)Cc1ccccc1 ZINC000001906176 173790401 /nfs/dbraw/zinc/79/04/01/173790401.db2.gz OFOVFNKDRVPGDH-NSHDSACASA-N 1 0 222.308 1.825 50 30 BDEARO COc1ccc(CCNC(=[NH2+])N(C)C)cc1 ZINC000170905136 175087899 /nfs/dbraw/zinc/08/78/99/175087899.db2.gz IBNPBJVYLPQSGE-UHFFFAOYSA-N 1 0 221.304 1.114 50 30 BDEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCCCC1 ZINC000012421389 518357231 /nfs/dbraw/zinc/35/72/31/518357231.db2.gz OJTTYYYGLUPSRM-ZIAGYGMSSA-N 1 0 239.359 1.652 50 30 BDEARO CCN(CCNC(=[NH2+])NC)c1ccccc1C ZINC000253416591 520937361 /nfs/dbraw/zinc/93/73/61/520937361.db2.gz QFBCZBDNUKOKFD-UHFFFAOYSA-N 1 0 234.347 1.355 50 30 BDEARO C[N+](C)=C1SC[C@](C)(C=NO)S1 ZINC000252621370 525357635 /nfs/dbraw/zinc/35/76/35/525357635.db2.gz MWYRHPLKBRAVKX-ZETCQYMHSA-O 1 0 205.328 1.313 50 30 BDEARO Cc1csc(C[NH+]=C(N(C)C)N(C)C)n1 ZINC000170909464 526345668 /nfs/dbraw/zinc/34/56/68/526345668.db2.gz PYASYKFXSGMYKS-UHFFFAOYSA-N 1 0 226.349 1.431 50 30 BDEARO C=CC[NH2+][C@@H](C)[C@H]1COc2ccccc2O1 ZINC000002968288 632008762 /nfs/dbraw/zinc/00/87/62/632008762.db2.gz JTFITJUNSSBSEH-GXFFZTMASA-N 1 0 219.284 1.991 50 30 BDEARO C#CCC[C@H](O)C[NH2+][C@@H]1CCC[C@@H](C)C1 ZINC000309112770 632640008 /nfs/dbraw/zinc/64/00/08/632640008.db2.gz KGNJDLUITLAMPE-UPJWGTAASA-N 1 0 209.333 1.929 50 30 BDEARO CNC(=[NH2+])N(C)CCOc1ccc(Cl)cc1 ZINC000073783838 644127899 /nfs/dbraw/zinc/12/78/99/644127899.db2.gz UDQNDPHOUGKBFX-UHFFFAOYSA-N 1 0 241.722 1.595 50 30 BDEARO C#CC(C)(C)[N@@H+]1CC[C@H](O)[C@@H]2CCC[C@@H]21 ZINC000003194994 712691931 /nfs/dbraw/zinc/69/19/31/712691931.db2.gz ABOWUBBXNPKAPQ-WOPDTQHZSA-N 1 0 207.317 1.634 50 30 BDEARO C#CC[N@H+](C[C@@H]1CCSC1)C1CSC1 ZINC000585138211 972170184 /nfs/dbraw/zinc/17/01/84/972170184.db2.gz VZJCJPKCYCHXEQ-JTQLQIEISA-N 1 0 227.398 1.790 50 30 BDEARO CCn1cc(C[N@H+](C)C[C@@H]2CCOC2)cc1C#N ZINC000826773353 968676872 /nfs/dbraw/zinc/67/68/72/968676872.db2.gz XUPLMKAVONBJQV-LBPRGKRZSA-N 1 0 247.342 1.848 50 30 BDEARO CCC#CC[N@@H+]1CCC[C@@H](CCCO)C1 ZINC000828748573 968804829 /nfs/dbraw/zinc/80/48/29/968804829.db2.gz MAYKRTNQGCFLFP-ZDUSSCGKSA-N 1 0 209.333 1.884 50 30 BDEARO N#C[C@@H](c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000019230081 136208330 /nfs/dbraw/zinc/20/83/30/136208330.db2.gz PWCPUKJSYSOSNG-LBPRGKRZSA-N 1 0 219.263 1.296 50 30 BDEARO Cn1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004831976 342753089 /nfs/dbraw/zinc/75/30/89/342753089.db2.gz WHUNAWWPLOUQMW-UHFFFAOYSA-N 1 0 246.246 1.104 50 30 BDEARO O=[N+]([O-])c1ccccc1/C=C/C=N/n1cnnc1 ZINC000002702551 342791705 /nfs/dbraw/zinc/79/17/05/342791705.db2.gz NYSKTVRREGDPSR-VWQNNZLTSA-N 1 0 243.226 1.734 50 30 BDEARO CC[NH+]=C(NCCCn1cccn1)N1CCCC1 ZINC000072271890 343122286 /nfs/dbraw/zinc/12/22/86/343122286.db2.gz FSXGQXWFMNZKLU-UHFFFAOYSA-N 1 0 249.362 1.335 50 30 BDEARO C[N@H+](CC(=O)NCCC#N)C1CCCCC1 ZINC000027271222 343114697 /nfs/dbraw/zinc/11/46/97/343114697.db2.gz YCJZBDLOWLLCON-UHFFFAOYSA-N 1 0 223.320 1.281 50 30 BDEARO C[C@H]([C@H](C)[NH2+]C[C@H](C#N)CCC#N)n1cccn1 ZINC000072269889 343117009 /nfs/dbraw/zinc/11/70/09/343117009.db2.gz LIHKPULQHLYWOV-XQQFMLRXSA-N 1 0 245.330 1.866 50 30 BDEARO C=CCNC(NCc1cc(C)no1)=[NH+]C1CC1 ZINC000071804102 343381298 /nfs/dbraw/zinc/38/12/98/343381298.db2.gz QNROPSDDVMPKIM-UHFFFAOYSA-N 1 0 234.303 1.367 50 30 BDEARO CCCC1(CNC(=[NH2+])N2CCOCC2)CC1 ZINC000097227839 344099094 /nfs/dbraw/zinc/09/90/94/344099094.db2.gz DLVCXMIYPADXSE-UHFFFAOYSA-N 1 0 225.336 1.214 50 30 BDEARO C[NH+]=C(NCc1ccccn1)NC(C)C ZINC000072607623 344275191 /nfs/dbraw/zinc/27/51/91/344275191.db2.gz AUTPPYHZRKLHEP-UHFFFAOYSA-N 1 0 206.293 1.155 50 30 BDEARO C#CC[N@@H+](CCOC(=O)N(C)C)C1CCCC1 ZINC000158891629 345769679 /nfs/dbraw/zinc/76/96/79/345769679.db2.gz OEAOFSWRFCFSSO-UHFFFAOYSA-N 1 0 238.331 1.562 50 30 BDEARO CCOC1CC(CCNC(=[NH2+])N(C)C)C1 ZINC000190136339 345969682 /nfs/dbraw/zinc/96/96/82/345969682.db2.gz IJJOBWIESVZTDK-UHFFFAOYSA-N 1 0 213.325 1.068 50 30 BDEARO CN(C[C@H]1CCC[N@@H+]1C)c1cc(C#N)ccn1 ZINC000092631223 347213581 /nfs/dbraw/zinc/21/35/81/347213581.db2.gz WDUGFUFTFWFKRD-GFCCVEGCSA-N 1 0 230.315 1.484 50 30 BDEARO C[C@@H]1C[C@@H](CCNC(=[NH2+])N(C)C)CCO1 ZINC000195559393 347645833 /nfs/dbraw/zinc/64/58/33/347645833.db2.gz RCZJQITUFPLRSK-ZJUUUORDSA-N 1 0 213.325 1.068 50 30 BDEARO C#CC[NH2+]Cc1ccc(C(=O)OC)cc1 ZINC000019875527 188232145 /nfs/dbraw/zinc/23/21/45/188232145.db2.gz SSCXPSFZIIOKQZ-UHFFFAOYSA-N 1 0 203.241 1.196 50 30 BDEARO Cc1ccccc1CN(C)CC(=O)NCCC#N ZINC000048279006 188297328 /nfs/dbraw/zinc/29/73/28/188297328.db2.gz VNRZVZCRNVTLAV-UHFFFAOYSA-N 1 0 245.326 1.457 50 30 BDEARO C=C[C@@H](O)CSCC[NH+](CC)CC ZINC000002173420 188334334 /nfs/dbraw/zinc/33/43/34/188334334.db2.gz JMRCTLPPBZMTGE-SNVBAGLBSA-N 1 0 203.351 1.608 50 30 BDEARO CNC(=[NH2+])NC[C@@H](C)Sc1ccccc1 ZINC000170642341 188338688 /nfs/dbraw/zinc/33/86/88/188338688.db2.gz HBZKUFVTARNOLT-SECBINFHSA-N 1 0 223.345 1.701 50 30 BDEARO CNC(NCCCc1nc2ccccc2[nH]1)=[NH+]C ZINC000058329390 188358848 /nfs/dbraw/zinc/35/88/48/188358848.db2.gz SILHIPCNAZAVLH-UHFFFAOYSA-N 1 0 245.330 1.290 50 30 BDEARO N#CCN(CC[NH+]1CCCCC1)C1CC1 ZINC000077173589 181040926 /nfs/dbraw/zinc/04/09/26/181040926.db2.gz VAMZYAFAOSQAHM-UHFFFAOYSA-N 1 0 207.321 1.460 50 30 BDEARO N#C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1O ZINC000169804479 181060891 /nfs/dbraw/zinc/06/08/91/181060891.db2.gz XZYDMOVDIBVPOL-QWHCGFSZSA-N 1 0 216.284 1.393 50 30 BDEARO N#Cc1cccc(C[NH2+][C@@H]2CCCCNC2=O)c1 ZINC000035255870 181137870 /nfs/dbraw/zinc/13/78/70/181137870.db2.gz ZTDYKRBJQSMSDI-CYBMUJFWSA-N 1 0 243.310 1.317 50 30 BDEARO N#Cc1cccc(C[NH2+][C@H]2CCCC[C@@H]2O)c1 ZINC000037749345 181138483 /nfs/dbraw/zinc/13/84/83/181138483.db2.gz YRJMKLQUOYALNS-KBPBESRZSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1cccc(OC2CC[NH2+]CC2)c1 ZINC000012359871 181142905 /nfs/dbraw/zinc/14/29/05/181142905.db2.gz ZVXXHZKEDUZNMJ-UHFFFAOYSA-N 1 0 202.257 1.689 50 30 BDEARO N#Cc1ccccc1OCC[N@H+]1CCC[C@H](O)C1 ZINC000042371545 181149312 /nfs/dbraw/zinc/14/93/12/181149312.db2.gz BSJWHGPDMBRURF-ZDUSSCGKSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1cccnc1OC1CC[NH2+]CC1 ZINC000043220265 181154157 /nfs/dbraw/zinc/15/41/57/181154157.db2.gz PCIBXHCSKBCEGT-UHFFFAOYSA-N 1 0 203.245 1.084 50 30 BDEARO N/C(=N\O)c1ccccc1C[NH+]1CCCCC1 ZINC000019470147 181181402 /nfs/dbraw/zinc/18/14/02/181181402.db2.gz AAZWKAPUIFMKEH-UHFFFAOYSA-N 1 0 233.315 1.767 50 30 BDEARO Cc1ncoc1C(=O)NCC1=CC[N@H+](C)CC1 ZINC000329214761 355904035 /nfs/dbraw/zinc/90/40/35/355904035.db2.gz LOXXTTBRQZGIAQ-UHFFFAOYSA-N 1 0 235.287 1.550 50 30 BDEARO C=CCSC1=NN/C(=C2\C=CC=[NH+]2)O1 ZINC000009579398 166427722 /nfs/dbraw/zinc/42/77/22/166427722.db2.gz GRQKRXJLIVKFPV-FPLPWBNLSA-N 1 0 207.258 1.606 50 30 BDEARO CN(C)C(=[NH2+])N[C@H]1C[C@H]1c1ccccc1 ZINC000095948317 538611554 /nfs/dbraw/zinc/61/15/54/538611554.db2.gz FJCIJBLWRJFEIN-QWRGUYRKSA-N 1 0 203.289 1.419 50 30 BDEARO CCNC(=[NH2+])N[C@@H]1CC[C@H](SC)C1 ZINC000072791091 358089083 /nfs/dbraw/zinc/08/90/83/358089083.db2.gz SSKAJTSKEVHBGZ-SFYZADRCSA-N 1 0 201.339 1.195 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(-c2ccccc2)cc1 ZINC000006116709 181322747 /nfs/dbraw/zinc/32/27/47/181322747.db2.gz KBXNOPYJIHLROM-LICLKQGHSA-N 1 0 238.294 1.961 50 30 BDEARO CNC(=[NH2+])Nc1nc(C)c2ccc(OC)cc2n1 ZINC000006897376 361099131 /nfs/dbraw/zinc/09/91/31/361099131.db2.gz MXMZKVJUEAPGJP-UHFFFAOYSA-N 1 0 245.286 1.112 50 30 biogenic BDEARO CNC(NCCO[C@@H]1CCCC[C@@H]1C)=[NH+]C ZINC000195522486 361697912 /nfs/dbraw/zinc/69/79/12/361697912.db2.gz KQPLZTOZDQSGTD-WDEREUQCSA-N 1 0 227.352 1.377 50 30 BDEARO N#C[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1O ZINC000139375056 368420873 /nfs/dbraw/zinc/42/08/73/368420873.db2.gz XZYDMOVDIBVPOL-OLZOCXBDSA-N 1 0 216.284 1.393 50 30 BDEARO Cc1n[nH]cc1CN(C)Cc1cc(C#N)c(C)[nH]1 ZINC000584892911 369039676 /nfs/dbraw/zinc/03/96/76/369039676.db2.gz VMTHCCYEIBSKNU-UHFFFAOYSA-N 1 0 243.314 1.858 50 30 BDEARO C=CCC[C@@H](O)C[N@@H+](C)[C@H]1CCSC1 ZINC000110696428 369943329 /nfs/dbraw/zinc/94/33/29/369943329.db2.gz VWJLIBIFGABINN-WDEREUQCSA-N 1 0 215.362 1.751 50 30 BDEARO C=CCO[C@@H]1CC[N@H+](CCC2OCCO2)C1 ZINC000125848833 371421914 /nfs/dbraw/zinc/42/19/14/371421914.db2.gz FXCRSWJIZDZFLF-LLVKDONJSA-N 1 0 227.304 1.026 50 30 BDEARO CN(C)C(=[NH+]CCCOCC1CC1)N(C)C ZINC000225545506 371554441 /nfs/dbraw/zinc/55/44/41/371554441.db2.gz FLKOCNUMMHFHJU-UHFFFAOYSA-N 1 0 227.352 1.282 50 30 BDEARO Cc1cccc(C)c1OCCCNC(=[NH2+])N(C)C ZINC000225547393 371555291 /nfs/dbraw/zinc/55/52/91/371555291.db2.gz FBAFDJOQDSIHCC-UHFFFAOYSA-N 1 0 249.358 1.949 50 30 BDEARO CCCNC(=[NH2+])NCCc1cccs1 ZINC000052041328 169183354 /nfs/dbraw/zinc/18/33/54/169183354.db2.gz UVUKUIISIWZBNX-UHFFFAOYSA-N 1 0 211.334 1.605 50 30 BDEARO CCCNC(=[NH2+])NCC[C@@H](C)SC ZINC000072272561 169183510 /nfs/dbraw/zinc/18/35/10/169183510.db2.gz XDOJPWRJPNQDCV-MRVPVSSYSA-N 1 0 203.355 1.442 50 30 BDEARO c1cc(CNC2=[NH+]CCC2)cc2c1OCO2 ZINC000002659492 183366501 /nfs/dbraw/zinc/36/65/01/183366501.db2.gz WIIWWDLGQTURJY-UHFFFAOYSA-N 1 0 218.256 1.697 50 30 BDEARO C=CC[C@H](C)[C@H](C)[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000221786068 384787308 /nfs/dbraw/zinc/78/73/08/384787308.db2.gz BMMYESWWAKQMGY-SDDRHHMPSA-N 1 0 241.331 1.461 50 30 BDEARO C[C@H](Cn1cccn1)[NH2+]C[C@@H](C#N)CCC#N ZINC000069877674 384801386 /nfs/dbraw/zinc/80/13/86/384801386.db2.gz WESLLPFQXKSJLR-VXGBXAGGSA-N 1 0 231.303 1.305 50 30 BDEARO C#CCN1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000072275457 384963140 /nfs/dbraw/zinc/96/31/40/384963140.db2.gz IHJCHYBXJLDGGH-YUMQZZPRSA-N 1 0 207.195 1.007 50 30 BDEARO COc1ccc(C[N@H+](C)CC#CCO)cc1 ZINC000091692313 386303419 /nfs/dbraw/zinc/30/34/19/386303419.db2.gz LSSFXVOCKFXXFO-UHFFFAOYSA-N 1 0 219.284 1.123 50 30 BDEARO CC#CC[C@H](CO)[NH2+]Cc1ccc(F)c(C)c1 ZINC000585116887 386673731 /nfs/dbraw/zinc/67/37/31/386673731.db2.gz LMFPZWDEFAVNHJ-CYBMUJFWSA-N 1 0 235.302 1.998 50 30 BDEARO C=CCOCCOCCC1CC[NH2+]CC1 ZINC000042772072 386692813 /nfs/dbraw/zinc/69/28/13/386692813.db2.gz FHMDXXIFEYHTSK-UHFFFAOYSA-N 1 0 213.321 1.595 50 30 BDEARO C#CCCCOc1ncccc1C(N)=[NH2+] ZINC000263623479 387384536 /nfs/dbraw/zinc/38/45/36/387384536.db2.gz HUEWZUUKQBIAMM-UHFFFAOYSA-N 1 0 203.245 1.158 50 30 BDEARO Cc1cc(CNC(=[NH2+])N2CCCCCC2)on1 ZINC000097228057 387465186 /nfs/dbraw/zinc/46/51/86/387465186.db2.gz JAESZCZIGXHPSK-UHFFFAOYSA-N 1 0 236.319 1.674 50 30 BDEARO C[NH2+]CC#CCOc1cc(C)ccc1C ZINC000016624148 388079958 /nfs/dbraw/zinc/07/99/58/388079958.db2.gz OESPZYXZQLBFRZ-UHFFFAOYSA-N 1 0 203.285 1.905 50 30 BDEARO CCNC(NCc1cccc(COC)c1)=[NH+]CC ZINC000195529785 388166493 /nfs/dbraw/zinc/16/64/93/388166493.db2.gz ZAFKJMDWZGGWIC-UHFFFAOYSA-N 1 0 249.358 1.908 50 30 BDEARO CCNC(=[NH2+])NCc1ncc(CC)s1 ZINC000195532214 388168137 /nfs/dbraw/zinc/16/81/37/388168137.db2.gz WSRZWSMWEWQCKJ-UHFFFAOYSA-N 1 0 212.322 1.130 50 30 BDEARO C[NH+](C)CC(=O)N[C@@H](C#N)C1CCCCC1 ZINC000131673302 388349792 /nfs/dbraw/zinc/34/97/92/388349792.db2.gz VECYNATZARPPNR-NSHDSACASA-N 1 0 223.320 1.137 50 30 BDEARO CN(C)/C=[NH+]/c1ccc2c(c1)OCCO2 ZINC000003899077 388388671 /nfs/dbraw/zinc/38/86/71/388388671.db2.gz ACTAOIHFSPDCGO-XYOKQWHBSA-N 1 0 206.245 1.679 50 30 BDEARO C=CC[NH2+][C@H](C)CS(=O)(=O)c1ccccc1 ZINC000130710895 388571985 /nfs/dbraw/zinc/57/19/85/388571985.db2.gz GYTWEUIEWZDOIM-LLVKDONJSA-N 1 0 239.340 1.624 50 30 BDEARO C[N@H+](C[C@H](C#N)CCC#N)C[C@H]1CCCOC1 ZINC000095395986 388765426 /nfs/dbraw/zinc/76/54/26/388765426.db2.gz GCJUYTIZMUKGJK-QWHCGFSZSA-N 1 0 235.331 1.788 50 30 BDEARO CSCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000225545284 388834908 /nfs/dbraw/zinc/83/49/08/388834908.db2.gz JJDMODXNBTXCOL-VIFPVBQESA-N 1 0 215.366 1.396 50 30 BDEARO C#CC[NH2+][C@H](CCCO)c1ccccc1 ZINC000095985325 166192830 /nfs/dbraw/zinc/19/28/30/166192830.db2.gz AOXCMPLPHCGUTL-CYBMUJFWSA-N 1 0 203.285 1.723 50 30 BDEARO C=CCC[NH+]1CCN(Cc2ccncc2)CC1 ZINC000095981780 166264087 /nfs/dbraw/zinc/26/40/87/166264087.db2.gz CZMXZABFXUIRHW-UHFFFAOYSA-N 1 0 231.343 1.775 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000130582675 166295367 /nfs/dbraw/zinc/29/53/67/166295367.db2.gz AIBVYOIAJFLUIT-NEPJUHHUSA-N 1 0 240.347 1.178 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000130582472 166300346 /nfs/dbraw/zinc/30/03/46/166300346.db2.gz AIBVYOIAJFLUIT-RYUDHWBXSA-N 1 0 240.347 1.178 50 30 BDEARO C=CC[NH+](CC=C)C[C@H](O)Cn1ccc(C)n1 ZINC000005748609 166334219 /nfs/dbraw/zinc/33/42/19/166334219.db2.gz ZNCPAHRXDPXRCK-ZDUSSCGKSA-N 1 0 235.331 1.226 50 30 BDEARO C=CCN(CCc1ccccc1)CC(N)=O ZINC000060168367 166344641 /nfs/dbraw/zinc/34/46/41/166344641.db2.gz WZMOUTOVVYUIOY-UHFFFAOYSA-N 1 0 218.300 1.202 50 30 BDEARO C=CC[NH+]1CCC(Nc2nc(C)ns2)CC1 ZINC000089721440 166352732 /nfs/dbraw/zinc/35/27/32/166352732.db2.gz GVTHGMJPAKOJNN-UHFFFAOYSA-N 1 0 238.360 1.909 50 30 BDEARO C=CCNC(=O)C[N@@H+](CC)Cc1ccccc1 ZINC000048615633 166365203 /nfs/dbraw/zinc/36/52/03/166365203.db2.gz WHIBRYSJAFBSDA-UHFFFAOYSA-N 1 0 232.327 1.811 50 30 BDEARO C=CCNC(=O)N1CCC([NH2+]C(C)C)CC1 ZINC000078984424 166374674 /nfs/dbraw/zinc/37/46/74/166374674.db2.gz QJWAWLJEHPTFOG-UHFFFAOYSA-N 1 0 225.336 1.344 50 30 BDEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000052635158 166386345 /nfs/dbraw/zinc/38/63/45/166386345.db2.gz FOBPUHLBRIKUGJ-MNOVXSKESA-N 1 0 210.321 1.409 50 30 BDEARO CC(C)[C@@H](CNC(N)=[NH2+])c1cccnc1 ZINC000097013075 167399184 /nfs/dbraw/zinc/39/91/84/167399184.db2.gz XJIVQVZWHJWGFG-SNVBAGLBSA-N 1 0 206.293 1.095 50 30 BDEARO C#CCNC(=O)C[N@@H+](C)C1CCCCC1 ZINC000048343683 411189554 /nfs/dbraw/zinc/18/95/54/411189554.db2.gz ZRZKQRSGYQREHS-UHFFFAOYSA-N 1 0 208.305 1.000 50 30 BDEARO CC1(C)CC(=O)C=C(NCC2CC[NH2+]CC2)C1 ZINC000013371068 167882600 /nfs/dbraw/zinc/88/26/00/167882600.db2.gz GZAMZXZKUKFMAI-UHFFFAOYSA-N 1 0 236.359 1.849 50 30 BDEARO CC1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1 ZINC000007446767 168177888 /nfs/dbraw/zinc/17/78/88/168177888.db2.gz SIHPRGWPRKYJLS-UHFFFAOYSA-N 1 0 249.358 1.671 50 30 BDEARO CC1CC[NH+](CC(=O)N[C@@](C)(C#N)C2CC2)CC1 ZINC000007016450 168179860 /nfs/dbraw/zinc/17/98/60/168179860.db2.gz XYTSVFMLANIIGG-AWEZNQCLSA-N 1 0 249.358 1.527 50 30 BDEARO CCC(C)(C)[C@H]1CCC[N@@H+]1CC(=O)NCC#N ZINC000084721037 168305618 /nfs/dbraw/zinc/30/56/18/168305618.db2.gz XLHFTNWQDUCXED-LLVKDONJSA-N 1 0 237.347 1.527 50 30 BDEARO CC[C@@H]1CN(CCCC#N)CC[N@@H+]1CCOC ZINC000069840559 171079112 /nfs/dbraw/zinc/07/91/12/171079112.db2.gz KWCJJGFBTLNBDE-CYBMUJFWSA-N 1 0 239.363 1.333 50 30 BDEARO CN(C)C(=[NH+]C[C@@H]1CC=CCC1)N(C)C ZINC000195529974 172353618 /nfs/dbraw/zinc/35/36/18/172353618.db2.gz SGJOCDJRJCNMTB-LLVKDONJSA-N 1 0 209.337 1.822 50 30 BDEARO CN(C)C(=[NH+]CCOCc1ccccc1)N(C)C ZINC000097011042 172353796 /nfs/dbraw/zinc/35/37/96/172353796.db2.gz GHTREHDYNYIYSA-UHFFFAOYSA-N 1 0 249.358 1.682 50 30 BDEARO C[N@@H+]1CCCN(c2cccc(F)c2C#N)CC1 ZINC000049402640 173019520 /nfs/dbraw/zinc/01/95/20/173019520.db2.gz AZEIHPGYTWCIMC-UHFFFAOYSA-N 1 0 233.290 1.839 50 30 BDEARO C[NH+]1CCN(Cc2cccc(C#N)c2)CC1 ZINC000019487371 173087053 /nfs/dbraw/zinc/08/70/53/173087053.db2.gz NNYDAONDPGWBRI-UHFFFAOYSA-N 1 0 215.300 1.306 50 30 BDEARO C[N@@H+]1Cc2sc(N)c(C#N)c2CC1(C)C ZINC000000210021 173202338 /nfs/dbraw/zinc/20/23/38/173202338.db2.gz UPOCLQGBJVGXOX-UHFFFAOYSA-N 1 0 221.329 1.968 50 30 BDEARO COc1ccc(CSC(N)=[NH+]N)cc1 ZINC000004323573 175114240 /nfs/dbraw/zinc/11/42/40/175114240.db2.gz LSXCFLUOAWAASS-UHFFFAOYSA-N 1 0 211.290 1.117 50 30 BDEARO COc1cccc(C(=O)C[n+]2ccccc2)c1 ZINC000005671081 175242879 /nfs/dbraw/zinc/24/28/79/175242879.db2.gz RIYIRWGZVCHVEM-UHFFFAOYSA-N 1 0 228.271 1.866 50 30 BDEARO CCC1(CNC(=[NH2+])N2CCOCC2)CCC1 ZINC000083977254 487978159 /nfs/dbraw/zinc/97/81/59/487978159.db2.gz QPTAKGYZWLDSFC-UHFFFAOYSA-N 1 0 225.336 1.214 50 30 BDEARO CCc1ccc(CNC(=[NH2+])NCCOC)s1 ZINC000225528481 488010152 /nfs/dbraw/zinc/01/01/52/488010152.db2.gz FCZRIGRMYCNQRH-UHFFFAOYSA-N 1 0 241.360 1.361 50 30 BDEARO C=CCNC(=O)NC1CCC(C[NH+](C)C)CC1 ZINC000136665951 518908559 /nfs/dbraw/zinc/90/85/59/518908559.db2.gz NDJSKMVXBAFKCH-UHFFFAOYSA-N 1 0 239.363 1.592 50 30 BDEARO CNC(NCc1ccnc(OC2CCC2)c1)=[NH+]C ZINC000089584723 524038228 /nfs/dbraw/zinc/03/82/28/524038228.db2.gz VQEJQMBDUYJJMT-UHFFFAOYSA-N 1 0 248.330 1.308 50 30 BDEARO COc1ccc(C[NH+]=C(N(C)C)N(C)C)cn1 ZINC000252497380 524043529 /nfs/dbraw/zinc/04/35/29/524043529.db2.gz QFHBDGXFRKLDGJ-UHFFFAOYSA-N 1 0 236.319 1.069 50 30 BDEARO C[C@@H]1CCC[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000252452538 524217648 /nfs/dbraw/zinc/21/76/48/524217648.db2.gz NRNMEMRVIBJUGY-BXUZGUMPSA-N 1 0 249.358 1.527 50 30 BDEARO [NH2+]=C(NCCc1ccc(F)c(F)c1)NC1CC1 ZINC000188953727 526804331 /nfs/dbraw/zinc/80/43/31/526804331.db2.gz ZXIFDHRSRCRINX-UHFFFAOYSA-N 1 0 239.269 1.574 50 30 BDEARO C#CCC[C@H](O)C[NH2+][C@H]1CCC[C@H](C)C1 ZINC000309112768 632639495 /nfs/dbraw/zinc/63/94/95/632639495.db2.gz KGNJDLUITLAMPE-AVGNSLFASA-N 1 0 209.333 1.929 50 30 BDEARO CC(C)c1cc(CNC(=[NH2+])NC2CC2)on1 ZINC000095397265 636867506 /nfs/dbraw/zinc/86/75/06/636867506.db2.gz OTVAMKBCFQLIQX-UHFFFAOYSA-N 1 0 222.292 1.365 50 30 BDEARO C=CCNC(NCCc1ccccc1)=[NH+]C ZINC000078752007 641950824 /nfs/dbraw/zinc/95/08/24/641950824.db2.gz KKHPILPJYWUEIV-UHFFFAOYSA-N 1 0 217.316 1.580 50 30 BDEARO C=CC[NH2+]C[C@@H]1COc2ccccc2C1=O ZINC000096026766 342695516 /nfs/dbraw/zinc/69/55/16/342695516.db2.gz GZLVIVCUBCXGSQ-SNVBAGLBSA-N 1 0 217.268 1.654 50 30 BDEARO C=C(C)[C@H]1CC[C@](C)([NH2+]CCO)/C(=N/O)C1 ZINC000004475273 342873531 /nfs/dbraw/zinc/87/35/31/342873531.db2.gz BVVVQIVXMMNBRM-GDXGKLBOSA-N 1 0 226.320 1.533 50 30 BDEARO C[NH+]=C(NC[C@H]1CCCO1)c1cccs1 ZINC000071843635 343496459 /nfs/dbraw/zinc/49/64/59/343496459.db2.gz YVIHOWJKDRYKQK-SECBINFHSA-N 1 0 224.329 1.893 50 30 BDEARO Cc1ccc(CNC(=[NH2+])NC2CC2)s1 ZINC000052042475 178562179 /nfs/dbraw/zinc/56/21/79/178562179.db2.gz YJGYAAWWEWUHPU-UHFFFAOYSA-N 1 0 209.318 1.623 50 30 BDEARO CC[N@@H+](Cc1ccnc(C#N)c1)C[C@H]1CCOC1 ZINC000084777591 344474074 /nfs/dbraw/zinc/47/40/74/344474074.db2.gz DRVRWGOKWCZHCX-CYBMUJFWSA-N 1 0 245.326 1.812 50 30 BDEARO CNC(NCc1cnn(-c2ccccc2)c1)=[NH+]C ZINC000161486483 345621215 /nfs/dbraw/zinc/62/12/15/345621215.db2.gz CJCSVPWNNMINNO-UHFFFAOYSA-N 1 0 243.314 1.167 50 30 BDEARO CCNC(NCCOC1(C)CCC1)=[NH+]CC ZINC000195544347 347641200 /nfs/dbraw/zinc/64/12/00/347641200.db2.gz DMRONUBMFTZCQB-UHFFFAOYSA-N 1 0 227.352 1.521 50 30 BDEARO C=CCN(CC=C)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000019519830 166331346 /nfs/dbraw/zinc/33/13/46/166331346.db2.gz NDQWDIPHNZGDGC-NSHDSACASA-N 1 0 208.305 1.329 50 30 BDEARO C[n+]1cccc(/C(=N/O)c2ccccc2)c1 ZINC000100500291 187630766 /nfs/dbraw/zinc/63/07/66/187630766.db2.gz NZNHLIPAQFDTIM-BUHFOSPRSA-O 1 0 213.260 1.738 50 30 BDEARO C#CC[N@H+]1CCC[C@H](CNC(=O)CCC)C1 ZINC000084739894 188270887 /nfs/dbraw/zinc/27/08/87/188270887.db2.gz WNNLMTQGWJIJIC-GFCCVEGCSA-N 1 0 222.332 1.248 50 30 BDEARO C/[NH+]=C(\c1ccc([N+](=O)[O-])cc1)N(C)C ZINC000000608749 188273596 /nfs/dbraw/zinc/27/35/96/188273596.db2.gz KADZSZHIUIZSGA-ZHACJKMWSA-N 1 0 207.233 1.533 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CCC(C)CC1 ZINC000073461199 188288192 /nfs/dbraw/zinc/28/81/92/188288192.db2.gz LDEJWQDVKZDZDJ-WDEREUQCSA-N 1 0 209.337 1.702 50 30 BDEARO C#CCNC(=O)C[N@@H+](C)C1CCCCCC1 ZINC000040477564 188307282 /nfs/dbraw/zinc/30/72/82/188307282.db2.gz PRRSNZKUZWBQPN-UHFFFAOYSA-N 1 0 222.332 1.390 50 30 BDEARO CNC(NCC1(OC(C)C)CCCCC1)=[NH+]C ZINC000097013731 188321974 /nfs/dbraw/zinc/32/19/74/188321974.db2.gz ZWOCSBPEHKRSKQ-UHFFFAOYSA-N 1 0 241.379 1.909 50 30 BDEARO CC(N=NC(N)=[NH2+])=C1CCCC(C)(C)C1 ZINC000004856095 188332734 /nfs/dbraw/zinc/33/27/34/188332734.db2.gz POCLFTVGMGGYFV-ZSOIEALJSA-N 1 0 208.309 1.982 50 30 BDEARO N#CC1(c2cccc(F)n2)CC[NH2+]CC1 ZINC000035287568 181031757 /nfs/dbraw/zinc/03/17/57/181031757.db2.gz OFPOKRRERSALBC-UHFFFAOYSA-N 1 0 205.236 1.365 50 30 BDEARO CNC(NC[C@@H](C)c1ccc(F)cc1F)=[NH+]C ZINC000170642346 363324207 /nfs/dbraw/zinc/32/42/07/363324207.db2.gz FDGALZXQORTWKG-MRVPVSSYSA-N 1 0 241.285 1.863 50 30 BDEARO N#Cc1ccc(C[N@H+]2CCC[C@H](O)C2)cc1 ZINC000032668143 181104237 /nfs/dbraw/zinc/10/42/37/181104237.db2.gz UFYYUGVJLHTOFJ-ZDUSSCGKSA-N 1 0 216.284 1.515 50 30 BDEARO N#Cc1ccc(F)c(C[NH2+]CCn2cccn2)c1 ZINC000042541076 181112524 /nfs/dbraw/zinc/11/25/24/181112524.db2.gz TUZKFVMRDYSHEJ-UHFFFAOYSA-N 1 0 244.273 1.684 50 30 BDEARO N#Cc1cccc(C[NH2+][C@H]2CCCCNC2=O)c1 ZINC000035255871 181137729 /nfs/dbraw/zinc/13/77/29/181137729.db2.gz ZTDYKRBJQSMSDI-ZDUSSCGKSA-N 1 0 243.310 1.317 50 30 BDEARO N#Cc1ccccc1C[NH+]1CCC(CO)CC1 ZINC000036720956 181145182 /nfs/dbraw/zinc/14/51/82/181145182.db2.gz OFLDCRKQUJKJHM-UHFFFAOYSA-N 1 0 230.311 1.763 50 30 BDEARO N#Cc1cccnc1N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000047272594 181154333 /nfs/dbraw/zinc/15/43/33/181154333.db2.gz WVPQGAVZZACZFW-QWHCGFSZSA-N 1 0 242.326 1.992 50 30 BDEARO CC[NH+](CC)CCCC#CCN1CCOCC1 ZINC000001689783 355909764 /nfs/dbraw/zinc/90/97/64/355909764.db2.gz SIBRDWDDSXUATG-UHFFFAOYSA-N 1 0 238.375 1.444 50 30 BDEARO CNC(NCc1c(F)cccc1F)=[NH+]C ZINC000095966450 538608818 /nfs/dbraw/zinc/60/88/18/538608818.db2.gz RQHPJDAUGXJGEK-UHFFFAOYSA-N 1 0 213.231 1.260 50 30 BDEARO C=CCNC(=[NH2+])NCc1c(C)cc(C)nc1OC ZINC000075127461 356858791 /nfs/dbraw/zinc/85/87/91/356858791.db2.gz IJTKDZYPJTZCMQ-UHFFFAOYSA-N 1 0 248.330 1.297 50 30 BDEARO Cc1cnn(CC[NH2+]CCCCC#N)c1 ZINC000072253159 491122935 /nfs/dbraw/zinc/12/29/35/491122935.db2.gz XQVHDFFWEKKLBY-UHFFFAOYSA-N 1 0 206.293 1.475 50 30 BDEARO C[C@@]1([N+](=O)Cc2ccc[nH]2)CCCCC1=O ZINC000002227833 364664337 /nfs/dbraw/zinc/66/43/37/364664337.db2.gz LHUVDCUKPQYTPS-OJLMPMFISA-N 1 0 220.272 1.846 50 30 BDEARO CC(C)c1ccccc1OCC=NN(C)C(N)=[NH2+] ZINC000252641157 364718130 /nfs/dbraw/zinc/71/81/30/364718130.db2.gz ZAQHIJTXBSCVOC-UHFFFAOYSA-N 1 0 248.330 2.000 50 30 BDEARO C=CCC[C@H](O)C[N@@H+](C)[C@H]1CCSC1 ZINC000110696424 369943140 /nfs/dbraw/zinc/94/31/40/369943140.db2.gz VWJLIBIFGABINN-QWRGUYRKSA-N 1 0 215.362 1.751 50 30 BDEARO C=C(Cl)CSc1nc(N)cc(N)[nH+]1 ZINC000008488066 372737896 /nfs/dbraw/zinc/73/78/96/372737896.db2.gz XWYFXAJWPQHMDE-UHFFFAOYSA-N 1 0 216.697 1.486 50 30 BDEARO CC[N@H+](CC(N)=O)[C@H](C)c1ccc(C#N)cc1 ZINC000042741492 374285736 /nfs/dbraw/zinc/28/57/36/374285736.db2.gz RVQAHOJCURBUMA-SNVBAGLBSA-N 1 0 231.299 1.426 50 30 BDEARO CCCOc1ccc(CNC(NC)=[NH+]C)cc1 ZINC000170610603 169318434 /nfs/dbraw/zinc/31/84/34/169318434.db2.gz ZAANONMWAKOTRW-UHFFFAOYSA-N 1 0 235.331 1.770 50 30 BDEARO C=CC[C@H](C)NC(=O)CC1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000157114686 384004351 /nfs/dbraw/zinc/00/43/51/384004351.db2.gz LASXMWHMOUSVCX-WODVXLOZSA-N 1 0 236.359 1.988 50 30 BDEARO Cc1ccc[n+](CC(=O)N2CCCCC2)c1C ZINC000004905238 384207002 /nfs/dbraw/zinc/20/70/02/384207002.db2.gz BZDLXBCSORMQQJ-UHFFFAOYSA-N 1 0 233.335 1.603 50 30 BDEARO C#CCCCOC(=O)C[C@@H](C[NH3+])CC(C)C ZINC000408525609 384290748 /nfs/dbraw/zinc/29/07/48/384290748.db2.gz IHMQYAYTROHWNV-LBPRGKRZSA-N 1 0 225.332 1.954 50 30 BDEARO C[C@]1(c2ccccc2)CN(CC#N)CC[NH2+]1 ZINC000020791728 384630278 /nfs/dbraw/zinc/63/02/78/384630278.db2.gz SBHKBHBLGUHFDA-CYBMUJFWSA-N 1 0 215.300 1.331 50 30 BDEARO C#CC[N@@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000058087331 386291462 /nfs/dbraw/zinc/29/14/62/386291462.db2.gz HOZSAUUNCJBSKW-UHFFFAOYSA-N 1 0 233.311 1.811 50 30 BDEARO C=CC[C@]1(CO)CCCN(CC(C)(C)[NH3+])C1 ZINC000091595742 386304120 /nfs/dbraw/zinc/30/41/20/386304120.db2.gz NQSZQZQTGPTGQH-ZDUSSCGKSA-N 1 0 226.364 1.374 50 30 BDEARO C=C(C)[C@](C)(O)C#CC[NH+]1CCCCC1 ZINC000000296011 386606009 /nfs/dbraw/zinc/60/60/09/386606009.db2.gz XRXZQXGYCABDAM-CYBMUJFWSA-N 1 0 207.317 1.803 50 30 BDEARO CC[C@@H](CO)[NH2+]CC#Cc1ccccc1 ZINC000019871710 386783643 /nfs/dbraw/zinc/78/36/43/386783643.db2.gz LTDPAXYPZLABGD-ZDUSSCGKSA-N 1 0 203.285 1.399 50 30 BDEARO C[NH+](C)CCNC1=CC(=O)CC(C)(C)C1 ZINC000100152673 387234248 /nfs/dbraw/zinc/23/42/48/387234248.db2.gz JKUIVKVFFQDCEO-UHFFFAOYSA-N 1 0 210.321 1.411 50 30 BDEARO C[NH+](C)CCCCCCCCNC(=O)/C=N/O ZINC000001816169 387948600 /nfs/dbraw/zinc/94/86/00/387948600.db2.gz JIWZBKHTRLAKFD-SDNWHVSQSA-N 1 0 243.351 1.465 50 30 BDEARO CN(C)c1ccc(C=[NH+]N2CCN(C)CC2)cc1 ZINC000606347375 388389065 /nfs/dbraw/zinc/38/90/65/388389065.db2.gz TYYQHALXXODOIV-UHFFFAOYSA-N 1 0 246.358 1.334 50 30 BDEARO C#C[C@H](C)OC(=O)c1cccc(C[NH+](C)C)c1 ZINC000253424118 388592351 /nfs/dbraw/zinc/59/23/51/388592351.db2.gz ARFZKNUZYXNPCT-NSHDSACASA-N 1 0 231.295 1.927 50 30 BDEARO N#Cc1cc(F)ccc1CSC(N)=[NH2+] ZINC000082087345 388723593 /nfs/dbraw/zinc/72/35/93/388723593.db2.gz ULHZZAJBWJGTPC-UHFFFAOYSA-N 1 0 209.249 1.824 50 30 BDEARO CC(C)[C@H](CNC(N)=[NH2+])c1ccccc1 ZINC000097000431 388829946 /nfs/dbraw/zinc/82/99/46/388829946.db2.gz DYDVVWUAKJMOLM-NSHDSACASA-N 1 0 205.305 1.700 50 30 BDEARO C=CC[C@@H](C)[C@H](C)[NH2+]CC(=O)NCC(C)C ZINC000097037705 388831097 /nfs/dbraw/zinc/83/10/97/388831097.db2.gz XOIOGBVBDKZIFH-NEPJUHHUSA-N 1 0 226.364 1.949 50 30 BDEARO N#Cc1ccc(N2CCC[C@@H]([NH3+])C2)c(F)c1 ZINC000041030304 132349155 /nfs/dbraw/zinc/34/91/55/132349155.db2.gz BHLIBSUTZMQCBA-SNVBAGLBSA-N 1 0 219.263 1.625 50 30 BDEARO N#Cc1ccccc1N1CCC[C@@H]([NH3+])C1 ZINC000041030136 132348840 /nfs/dbraw/zinc/34/88/40/132348840.db2.gz ARHNNFGUPRUJAY-LLVKDONJSA-N 1 0 201.273 1.486 50 30 BDEARO CCO[C@@H]1COC[C@H]1[NH2+][C@H]1CC[C@H](C#N)C1 ZINC000332736779 134012132 /nfs/dbraw/zinc/01/21/32/134012132.db2.gz WMYIIZKHQKGAPE-NNYUYHANSA-N 1 0 224.304 1.072 50 30 BDEARO C#CC[NH2+]C[C@H](O)COc1ccc(OCC)cc1 ZINC000025784327 166188909 /nfs/dbraw/zinc/18/89/09/166188909.db2.gz CTZUGUPEEQCZEH-LBPRGKRZSA-N 1 0 249.310 1.048 50 30 BDEARO C#CC[NH2+][C@](C)(COC)c1ccccc1 ZINC000095985818 166192559 /nfs/dbraw/zinc/19/25/59/166192559.db2.gz GBOHCASQZXGGGC-CYBMUJFWSA-N 1 0 203.285 1.771 50 30 BDEARO C#C[C@H](C)[N@@H+](C)Cc1c[nH]c(C(=O)OC)c1 ZINC000225587517 166213587 /nfs/dbraw/zinc/21/35/87/166213587.db2.gz LZVCNCCJUSDDGQ-VIFPVBQESA-N 1 0 220.272 1.255 50 30 BDEARO C=CCC[C@@H](C)[NH2+]C[C@@]1(O)CCSC1 ZINC000134927069 166292553 /nfs/dbraw/zinc/29/25/53/166292553.db2.gz UMKPMUDXHLRZBP-MNOVXSKESA-N 1 0 215.362 1.799 50 30 BDEARO C=CCC[C@@H](O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000089939254 166298301 /nfs/dbraw/zinc/29/83/01/166298301.db2.gz VWJLIBIFGABINN-GHMZBOCLSA-N 1 0 215.362 1.751 50 30 BDEARO C=CCNC(=O)C[N@@H+](C)C1CCCCC1 ZINC000048613649 166365667 /nfs/dbraw/zinc/36/56/67/166365667.db2.gz BZUPCDGBOQNQNO-UHFFFAOYSA-N 1 0 210.321 1.553 50 30 BDEARO C=CCNC(=O)C[N@@H+](CC)C1CCCCC1 ZINC000032819321 166365041 /nfs/dbraw/zinc/36/50/41/166365041.db2.gz SHZQBXCLVTUGMM-UHFFFAOYSA-N 1 0 224.348 1.943 50 30 BDEARO CCNC(=[NH2+])N(C)Cc1ccc(OCC)cc1 ZINC000073741115 167862656 /nfs/dbraw/zinc/86/26/56/167862656.db2.gz JAOPDPSSTNQMQC-UHFFFAOYSA-N 1 0 235.331 1.852 50 30 BDEARO CCC(=O)O[C@]1(C#N)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000022205487 168251593 /nfs/dbraw/zinc/25/15/93/168251593.db2.gz AOXVKLXGIXLVEW-UMNHJUIQSA-N 1 0 224.304 1.562 50 30 BDEARO CCOC(=O)C[n+]1ccc(-c2ccncc2)cc1 ZINC000004542417 170234384 /nfs/dbraw/zinc/23/43/84/170234384.db2.gz UFXXVWYKTSMZFO-UHFFFAOYSA-N 1 0 243.286 1.599 50 30 BDEARO CN(C)/C=C(\C=[N+](C)C)c1ccccc1 ZINC000049611607 172349414 /nfs/dbraw/zinc/34/94/14/172349414.db2.gz MRKQUPDPSLIXKQ-UHFFFAOYSA-N 1 0 203.309 1.932 50 30 BDEARO CN(C)C(=[NH2+])NCCSc1ccccc1 ZINC000170908224 172349909 /nfs/dbraw/zinc/34/99/09/172349909.db2.gz UHJMKYHONSUOES-UHFFFAOYSA-N 1 0 223.345 1.655 50 30 BDEARO CNC(NC[C@@H](C)N(C)c1ccccc1)=[NH+]C ZINC000097000437 173210991 /nfs/dbraw/zinc/21/09/91/173210991.db2.gz ZGRFPJDBXDEKAP-LLVKDONJSA-N 1 0 234.347 1.306 50 30 BDEARO C[C@H]1CCCC[N@@H+]1CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000007016527 177073818 /nfs/dbraw/zinc/07/38/18/177073818.db2.gz YFYWPGZJCQBLLV-FZMZJTMJSA-N 1 0 249.358 1.669 50 30 BDEARO CCCCNC(=[NH2+])NCc1cccs1 ZINC000104153915 520554416 /nfs/dbraw/zinc/55/44/16/520554416.db2.gz KOARRVFJJWPQHE-UHFFFAOYSA-N 1 0 211.334 1.953 50 30 BDEARO CN(C)C(=[NH+]CCc1cccnc1)N(C)C ZINC000252484395 523969042 /nfs/dbraw/zinc/96/90/42/523969042.db2.gz FVFVGOULFDXKEZ-UHFFFAOYSA-N 1 0 220.320 1.103 50 30 BDEARO CN(C)C(=[NH+]CCCNc1ccccn1)N(C)C ZINC000170905276 523969182 /nfs/dbraw/zinc/96/91/82/523969182.db2.gz GFODDYDNBQNSIS-UHFFFAOYSA-N 1 0 249.362 1.363 50 30 BDEARO CNC(NC[C@@H]1CCO[C@H]1c1ccccc1)=[NH+]C ZINC000190533745 524038701 /nfs/dbraw/zinc/03/87/01/524038701.db2.gz NHVNDIFQNHEXMF-STQMWFEESA-N 1 0 247.342 1.559 50 30 BDEARO C[N+](C)=C1SC[C@@](C)(C=NO)S1 ZINC000252621369 525358582 /nfs/dbraw/zinc/35/85/82/525358582.db2.gz MWYRHPLKBRAVKX-SSDOTTSWSA-O 1 0 205.328 1.313 50 30 BDEARO CC(C)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000025940840 535201811 /nfs/dbraw/zinc/20/18/11/535201811.db2.gz ZUVNOPFZEAWVCM-UHFFFAOYSA-N 1 0 230.315 1.484 50 30 BDEARO C=CC[NH2+][C@H](C)[C@H]1COc2ccccc2O1 ZINC000004964901 635170875 /nfs/dbraw/zinc/17/08/75/635170875.db2.gz JTFITJUNSSBSEH-ZWNOBZJWSA-N 1 0 219.284 1.991 50 30 BDEARO CC(C)CCC[N@H+](C)CCCNC(=O)/C=N\O ZINC000012382200 644133738 /nfs/dbraw/zinc/13/37/38/644133738.db2.gz SWUUJKQPUILMTP-UVTDQMKNSA-N 1 0 243.351 1.321 50 30 BDEARO N#Cc1ccnc(O[C@H]2C[NH+]3CCC2CC3)c1 ZINC000585654751 973924229 /nfs/dbraw/zinc/92/42/29/973924229.db2.gz LCTJJKXIGCTTJV-LBPRGKRZSA-N 1 0 229.283 1.426 50 30 BDEARO C#CCCC1(CCC(=O)N[C@@H]2CC[N@@H+](C)C2)N=N1 ZINC000952883402 974062131 /nfs/dbraw/zinc/06/21/31/974062131.db2.gz WVQRPIBVCUQQHE-LLVKDONJSA-N 1 0 248.330 1.162 50 30 BDEARO CC#CC[C@@H](CO)[NH2+]C[C@H]1CCSC1 ZINC000585118515 398172372 /nfs/dbraw/zinc/17/23/72/398172372.db2.gz RUAKIDQKVHBNKY-MNOVXSKESA-N 1 0 213.346 1.103 50 30 BDEARO CC(C)C[C@H](C[NH3+])CC(=O)O[C@@H](C)C#N ZINC000521396581 259305500 /nfs/dbraw/zinc/30/55/00/259305500.db2.gz KJFHCNPTOKZRTN-UWVGGRQHSA-N 1 0 212.293 1.453 50 30 BDEARO C#CCN1CCN(CCC[NH+]2CCCCC2)CC1 ZINC000097103387 344021386 /nfs/dbraw/zinc/02/13/86/344021386.db2.gz KRMAIOMGJBBEQX-UHFFFAOYSA-N 1 0 249.402 1.113 50 30 BDEARO CO[C@H](C[NH+]=C(N(C)C)N(C)C)C(C)(C)C ZINC000252481774 345528147 /nfs/dbraw/zinc/52/81/47/345528147.db2.gz CRRQMRYANCWZDD-SNVBAGLBSA-N 1 0 229.368 1.527 50 30 BDEARO CO[C@@H](C[NH+]=C(N(C)C)N(C)C)C(C)(C)C ZINC000252481773 345528172 /nfs/dbraw/zinc/52/81/72/345528172.db2.gz CRRQMRYANCWZDD-JTQLQIEISA-N 1 0 229.368 1.527 50 30 BDEARO CC[NH+]=C(NC1CC1)N1CCC(OCC)CC1 ZINC000083866964 345920310 /nfs/dbraw/zinc/92/03/10/345920310.db2.gz PTHFRCKXRQDJTB-UHFFFAOYSA-N 1 0 239.363 1.615 50 30 BDEARO CC(C)=CCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000191150457 345993116 /nfs/dbraw/zinc/99/31/16/345993116.db2.gz IOQRGBAMTXJIEY-NSHDSACASA-N 1 0 209.337 1.999 50 30 BDEARO C=CCCCCC[N@@H+]1CCCNC(=O)[C@@H]1C ZINC000193576536 346186605 /nfs/dbraw/zinc/18/66/05/346186605.db2.gz JXIMWWIFTWRPGK-LBPRGKRZSA-N 1 0 224.348 1.943 50 30 BDEARO CCNC(NC[C@@H]1CCO[C@H](C)C1)=[NH+]CC ZINC000195548591 347641185 /nfs/dbraw/zinc/64/11/85/347641185.db2.gz FHWVQLNKCVEXKU-GHMZBOCLSA-N 1 0 227.352 1.377 50 30 BDEARO C=CCCO[C@H](C)C(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000065577232 166274857 /nfs/dbraw/zinc/27/48/57/166274857.db2.gz DPWFORJAYWJHCM-VXGBXAGGSA-N 1 0 240.347 1.036 50 30 BDEARO CNC(NC[C@@H](c1ccc(C)cc1)N(C)C)=[NH+]C ZINC000065502989 191001584 /nfs/dbraw/zinc/00/15/84/191001584.db2.gz MAGVPUFDQKVNRD-ZDUSSCGKSA-N 1 0 248.374 1.393 50 30 BDEARO CNC(NCCOc1cccc(C)c1)=[NH+]C ZINC000058246660 187668403 /nfs/dbraw/zinc/66/84/03/187668403.db2.gz HBORHPBAGAHEGY-UHFFFAOYSA-N 1 0 221.304 1.169 50 30 BDEARO CO[C@@H](C)CNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000189388609 353295957 /nfs/dbraw/zinc/29/59/57/353295957.db2.gz HBKKZXTZGJWMFQ-ZJUUUORDSA-N 1 0 213.325 1.068 50 30 BDEARO CC(C)(CO)[NH2+]CC#Cc1ccccc1 ZINC000020388536 188231696 /nfs/dbraw/zinc/23/16/96/188231696.db2.gz IOMJZUYNCDJECH-UHFFFAOYSA-N 1 0 203.285 1.399 50 30 BDEARO C#C[C@H]([NH2+][C@@H]1CC[C@H](C)C1)[C@H]1CCCO1 ZINC000225327007 188254159 /nfs/dbraw/zinc/25/41/59/188254159.db2.gz VFBFWHCAKXKXKZ-QNWHQSFQSA-N 1 0 207.317 1.945 50 30 BDEARO C=C(C)C(C)(C)C(=O)NC[C@H]1CC[N@@H+](C)C1 ZINC000067446624 188283134 /nfs/dbraw/zinc/28/31/34/188283134.db2.gz URPWYJCEVRHGLV-LLVKDONJSA-N 1 0 224.348 1.657 50 30 BDEARO CCCNC(=[NH2+])N[C@H]1CCOc2ccccc21 ZINC000052042609 188299601 /nfs/dbraw/zinc/29/96/01/188299601.db2.gz UQPBESGNYBFLQS-NSHDSACASA-N 1 0 233.315 1.825 50 30 BDEARO C#C[C@H]([NH2+][C@H]1CCSC1)[C@@H]1CCCO1 ZINC000221889456 188300954 /nfs/dbraw/zinc/30/09/54/188300954.db2.gz GNSOQTQCFDJZEQ-DCAQKATOSA-N 1 0 211.330 1.262 50 30 BDEARO C[NH+]=C(NC1CCC1)N1CCC[C@H](C)C1 ZINC000225464299 188357887 /nfs/dbraw/zinc/35/78/87/188357887.db2.gz LWCMJPOJJGHTMZ-JTQLQIEISA-N 1 0 209.337 1.846 50 30 BDEARO N#CC1(N)CC[NH+](Cc2ccccc2)CC1 ZINC000021953475 181029565 /nfs/dbraw/zinc/02/95/65/181029565.db2.gz GKFZBGLUEBXSBF-UHFFFAOYSA-N 1 0 215.300 1.503 50 30 BDEARO N#Cc1cc(CN2CC[C@H](O)C2)ccc1F ZINC000096483863 181085985 /nfs/dbraw/zinc/08/59/85/181085985.db2.gz CXODXGNSRDIBFY-NSHDSACASA-N 1 0 220.247 1.264 50 30 BDEARO [NH2+]=C(NCCc1cccs1)NC1CC1 ZINC000052041332 181179833 /nfs/dbraw/zinc/17/98/33/181179833.db2.gz SWJOFACUYCRNRC-UHFFFAOYSA-N 1 0 209.318 1.357 50 30 BDEARO NC(=[NH2+])NN=C(c1cccs1)c1ccccc1 ZINC000004760438 181188467 /nfs/dbraw/zinc/18/84/67/181188467.db2.gz NXSYVTCGTNVFIF-RVDMUPIBSA-N 1 0 244.323 1.984 50 30 BDEARO Cc1nnc(N(C)Cc2ncc[nH]2)c(C#N)c1C ZINC000609839800 356484150 /nfs/dbraw/zinc/48/41/50/356484150.db2.gz UMRJECPIXZGLPB-UHFFFAOYSA-N 1 0 242.286 1.325 50 30 BDEARO CC[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1[NH+](C)C ZINC000084735515 538534647 /nfs/dbraw/zinc/53/46/47/538534647.db2.gz XVEKAVUYXMUQRD-MNOVXSKESA-N 1 0 237.347 1.335 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000040473963 358018134 /nfs/dbraw/zinc/01/81/34/358018134.db2.gz TXDDMPNPIMTGPM-CHWSQXEVSA-N 1 0 249.358 1.671 50 30 BDEARO CNC(=[NH2+])NCCc1ccc(Cl)cc1 ZINC000052035891 358139929 /nfs/dbraw/zinc/13/99/29/358139929.db2.gz BNLBJVSYTQJAMZ-UHFFFAOYSA-N 1 0 211.696 1.417 50 30 BDEARO NC(=[NH2+])Nc1ccccc1Br ZINC000034936091 181322405 /nfs/dbraw/zinc/32/24/05/181322405.db2.gz GXARZGKLZBBOQT-UHFFFAOYSA-N 1 0 214.066 1.354 50 30 BDEARO CS[C@@H](C)CCNC(=[NH2+])NC[C@H]1CCCO1 ZINC000065503022 361581509 /nfs/dbraw/zinc/58/15/09/361581509.db2.gz NLAJHTVJBGMMOL-VHSXEESVSA-N 1 0 245.392 1.211 50 30 BDEARO N#Cc1cccc(C[NH+]2CC(CF)C2)c1 ZINC000335248311 371535482 /nfs/dbraw/zinc/53/54/82/371535482.db2.gz OXQJUZMICOIWQS-UHFFFAOYSA-N 1 0 204.248 1.960 50 30 BDEARO O=C(C[n+]1ccncc1)Nc1ccccc1 ZINC000002529495 182033373 /nfs/dbraw/zinc/03/33/73/182033373.db2.gz NRLHWRMYWZTCCZ-UHFFFAOYSA-O 1 0 214.248 1.008 50 30 BDEARO N#CCCN1CCCC[C@@H]1Cn1cccn1 ZINC000071876974 374320067 /nfs/dbraw/zinc/32/00/67/374320067.db2.gz RZVYYQIILVRQNB-GFCCVEGCSA-N 1 0 218.304 1.651 50 30 BDEARO Cc1cc(C)c2nc(NC(N)=[NH2+])nc(C)c2c1 ZINC000004178457 384043004 /nfs/dbraw/zinc/04/30/04/384043004.db2.gz KMCATZSTDZKZGX-UHFFFAOYSA-N 1 0 229.287 1.460 50 30 BDEARO C[N+](C)=C1SC[C@](C)(/C=N/O)S1 ZINC000100714043 384652064 /nfs/dbraw/zinc/65/20/64/384652064.db2.gz MWYRHPLKBRAVKX-PUSOHNNWSA-O 1 0 205.328 1.313 50 30 BDEARO CN(CC[NH+](C)C)C(=O)C#Cc1ccccc1 ZINC000085360380 384770511 /nfs/dbraw/zinc/77/05/11/384770511.db2.gz OCQWBQNBYBFMHK-UHFFFAOYSA-N 1 0 230.311 1.058 50 30 BDEARO C#CCCCCCC[N@H+]1CC[C@@H](C(N)=O)C1 ZINC000583650743 384856138 /nfs/dbraw/zinc/85/61/38/384856138.db2.gz AEAXTJFICQELNP-GFCCVEGCSA-N 1 0 222.332 1.377 50 30 BDEARO CC(=O)OC1(C#N)[C@@H](C)C[NH+](C)C[C@@H]1C ZINC000085376170 384941450 /nfs/dbraw/zinc/94/14/50/384941450.db2.gz YGPHKWXQVSFVPI-IUCAKERBSA-N 1 0 210.277 1.029 50 30 BDEARO N#Cc1ccc([C@@H](O)C[N@@H+]2CCCOCC2)cc1 ZINC000061918464 385001451 /nfs/dbraw/zinc/00/14/51/385001451.db2.gz HBLQILBOSWAXAV-AWEZNQCLSA-N 1 0 246.310 1.314 50 30 BDEARO CC#CC[C@@H](CO)[NH2+]Cc1ccc(F)c(C)c1 ZINC000585116888 386672702 /nfs/dbraw/zinc/67/27/02/386672702.db2.gz LMFPZWDEFAVNHJ-ZDUSSCGKSA-N 1 0 235.302 1.998 50 30 BDEARO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@]2(CCOC2)C1 ZINC000089819360 388368065 /nfs/dbraw/zinc/36/80/65/388368065.db2.gz NSBJLKMBKBJQGB-STQMWFEESA-N 1 0 233.315 1.542 50 30 BDEARO C=CC[NH2+][C@@H](C)c1cnc2ccnn2c1C ZINC000225475816 388594459 /nfs/dbraw/zinc/59/44/59/388594459.db2.gz JJYOAFZMRGJXFH-VIFPVBQESA-N 1 0 216.288 1.874 50 30 BDEARO COc1cc(C[NH+]=C(N(C)C)N(C)C)ccc1C ZINC000095948343 388794447 /nfs/dbraw/zinc/79/44/47/388794447.db2.gz YNKSBJAQSDDKCH-UHFFFAOYSA-N 1 0 249.358 1.983 50 30 BDEARO C#CC[N@H+]1CCC[C@@H](CNC(=O)C(C)C)C1 ZINC000065591953 166171603 /nfs/dbraw/zinc/17/16/03/166171603.db2.gz UJNJETMNBYORAO-LBPRGKRZSA-N 1 0 222.332 1.104 50 30 BDEARO C=CCN(C)C(=O)c1ccn([C@@H]2CCC[NH2+]C2)n1 ZINC000262370204 166321022 /nfs/dbraw/zinc/32/10/22/166321022.db2.gz LNTCRSUMEQVTIZ-LLVKDONJSA-N 1 0 248.330 1.066 50 30 BDEARO C=CC[N@@H+]1CCN(Cc2nccn2C)[C@@H](C)C1 ZINC000069459738 166355227 /nfs/dbraw/zinc/35/52/27/166355227.db2.gz OVZXYMVXMGBGOV-LBPRGKRZSA-N 1 0 234.347 1.112 50 30 BDEARO C=CCNC(=O)[C@H](C)[NH+]1CCCCCCC1 ZINC000069322513 166386249 /nfs/dbraw/zinc/38/62/49/166386249.db2.gz DGSNCWQUJJWTPL-LBPRGKRZSA-N 1 0 224.348 1.943 50 30 BDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000019877370 166408593 /nfs/dbraw/zinc/40/85/93/166408593.db2.gz HMHQPIZMQKMLPS-NSHDSACASA-N 1 0 248.257 1.233 50 30 BDEARO CCNC(NCCCOCC(C)C)=[NH+]C ZINC000095397718 167861807 /nfs/dbraw/zinc/86/18/07/167861807.db2.gz FNIAPXKEGXHCIO-UHFFFAOYSA-N 1 0 215.341 1.234 50 30 BDEARO CC1=CCC[C@@H](C)[C@@H]1C[NH+]1CC(O)(CC#N)C1 ZINC000191919073 168102130 /nfs/dbraw/zinc/10/21/30/168102130.db2.gz CTOJNROIDREKMJ-CHWSQXEVSA-N 1 0 234.343 1.939 50 30 BDEARO CC1=C[C@H](C)[C@@H](CN=NC(N)=[NH2+])[C@@H](C)C1 ZINC000108233619 168130793 /nfs/dbraw/zinc/13/07/93/168130793.db2.gz ZAIQQVUSAHLLDH-JVQRSGHZSA-N 1 0 208.309 1.694 50 30 BDEARO CCc1nc(CCNC(NC)=[NH+]C)sc1C ZINC000066246017 171969111 /nfs/dbraw/zinc/96/91/11/171969111.db2.gz XIYTZPGKSABKAV-UHFFFAOYSA-N 1 0 240.376 1.351 50 30 BDEARO C[N@@H+]1CC[C@H]2CCN(c3cc(C#N)ccn3)[C@@H]2C1 ZINC000284892023 173160515 /nfs/dbraw/zinc/16/05/15/173160515.db2.gz HCNXPJZQDPHACW-QWHCGFSZSA-N 1 0 242.326 1.484 50 30 BDEARO COc1ccc(C[NH2+][C@H]2CCCOC2)cc1C#N ZINC000087824300 175112194 /nfs/dbraw/zinc/11/21/94/175112194.db2.gz YJASHCWASIBNFT-ZDUSSCGKSA-N 1 0 246.310 1.835 50 30 BDEARO C[C@H]1C[C@H]([NH3+])CCN1C(=O)c1ccc(C#N)cc1 ZINC000131646119 177363987 /nfs/dbraw/zinc/36/39/87/177363987.db2.gz ZNFFCOQGIYBELZ-GXFFZTMASA-N 1 0 243.310 1.510 50 30 BDEARO CNC(=[NH2+])NCC(C)(C)c1cccc(F)c1 ZINC000195530453 487792816 /nfs/dbraw/zinc/79/28/16/487792816.db2.gz OLGSUSXFLNNDLX-UHFFFAOYSA-N 1 0 223.295 1.637 50 30 BDEARO C[C@@H](O)[C@@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097162234 490326017 /nfs/dbraw/zinc/32/60/17/490326017.db2.gz WALFROYUPFTHQU-GHMZBOCLSA-N 1 0 234.299 1.744 50 30 BDEARO C=CCC[C@H](O)C[N@@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000328588832 518728537 /nfs/dbraw/zinc/72/85/37/518728537.db2.gz RFQHJDSIHSMIEA-UBHSHLNASA-N 1 0 239.359 1.813 50 30 BDEARO C=CCc1ccccc1OCCN1CC[NH2+]CC1 ZINC000020272551 519145851 /nfs/dbraw/zinc/14/58/51/519145851.db2.gz XQCXYZNZPOXXOZ-UHFFFAOYSA-N 1 0 246.354 1.699 50 30 BDEARO CN(C)C(=[NH+]CC[S@@](=O)C(C)(C)C)N(C)C ZINC000241383296 523969538 /nfs/dbraw/zinc/96/95/38/523969538.db2.gz MUAXYZZRVBLQMO-MRXNPFEDSA-N 1 0 247.408 1.013 50 30 BDEARO C=CCc1ccccc1OC[C@H](O)C[NH2+]C ZINC000000795267 527266793 /nfs/dbraw/zinc/26/67/93/527266793.db2.gz DTFPUFZXVSZQHE-GFCCVEGCSA-N 1 0 221.300 1.374 50 30 BDEARO CC(C)[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000035216016 535203735 /nfs/dbraw/zinc/20/37/35/535203735.db2.gz UBQZYDDWRZOIRO-UHFFFAOYSA-N 1 0 230.315 1.484 50 30 BDEARO CC1(C)CN(c2ncccc2C#N)CCC[NH2+]1 ZINC000952878898 974055694 /nfs/dbraw/zinc/05/56/94/974055694.db2.gz FEFBQKCLQCHVHQ-UHFFFAOYSA-N 1 0 230.315 1.532 50 30 BDEARO C=C(C)CN1CC[NH+](CC[C@@H]2CCOC2)CC1 ZINC001506424700 988786691 /nfs/dbraw/zinc/78/66/91/988786691.db2.gz LCCPVRDIKSZNFR-CQSZACIVSA-N 1 0 238.375 1.607 50 30 BDEARO CCN(CC[NH+]1CCCC1)c1cccc(C#N)n1 ZINC001529120069 990333528 /nfs/dbraw/zinc/33/35/28/990333528.db2.gz SBWXCSVGODRSBW-UHFFFAOYSA-N 1 0 244.342 1.875 50 30 BDEARO C[NH+]1CCC(NC(=O)c2ccc(C#N)cc2)CC1 ZINC000037247950 361777092 /nfs/dbraw/zinc/77/70/92/361777092.db2.gz JWJCJXLGIMBQAZ-UHFFFAOYSA-N 1 0 243.310 1.382 50 30 BDEARO Cc1[nH]c(C[N@H+](C)C[C@@H]2CCOC2)cc1C#N ZINC000584902078 342713929 /nfs/dbraw/zinc/71/39/29/342713929.db2.gz KBTCYMVDLYSGCM-NSHDSACASA-N 1 0 233.315 1.663 50 30 BDEARO CCC[C@H]1CN(c2ncccc2C#N)C[C@@H]1[NH3+] ZINC000091644643 398296694 /nfs/dbraw/zinc/29/66/94/398296694.db2.gz KOWWZDNWZPWGJZ-RYUDHWBXSA-N 1 0 230.315 1.517 50 30 BDEARO CC[NH+]=C(NCCCCC#N)NC1CC1 ZINC000225543170 398327884 /nfs/dbraw/zinc/32/78/84/398327884.db2.gz XYCQTIGFCLVSFQ-UHFFFAOYSA-N 1 0 208.309 1.398 50 30 BDEARO N#C[C@@H](c1cccs1)N1CC[NH2+]CC1 ZINC000019933888 342963601 /nfs/dbraw/zinc/96/36/01/342963601.db2.gz FCDRHDKGKBAGPP-VIFPVBQESA-N 1 0 207.302 1.218 50 30 BDEARO CC(C)CC12CN3CC(C[N@H+](C1)CC3)/C2=N\O ZINC000022918922 343056599 /nfs/dbraw/zinc/05/65/99/343056599.db2.gz MCGCWNGBOJJTEP-WYMLVPIESA-N 1 0 237.347 1.110 50 30 BDEARO CCNC(NCCc1ccc(C)nc1)=[NH+]CC ZINC000097212468 344096869 /nfs/dbraw/zinc/09/68/69/344096869.db2.gz PKAZSNIATSNRBA-UHFFFAOYSA-N 1 0 234.347 1.508 50 30 BDEARO CC[NH+](CC)CC#CC(C)(C)OC(C)=O ZINC000002493323 346509703 /nfs/dbraw/zinc/50/97/03/346509703.db2.gz HCOMDJNEFMBOCJ-UHFFFAOYSA-N 1 0 211.305 1.673 50 30 BDEARO C[C@@H]1CCCC[C@@H]1OCCNC(=[NH2+])NC1CC1 ZINC000195522504 347639628 /nfs/dbraw/zinc/63/96/28/347639628.db2.gz NQBZFQFYXLOXLI-PWSUYJOCSA-N 1 0 239.363 1.648 50 30 BDEARO C[C@H]1C[N@H+](C)CCN1Cc1cc(C#N)ccc1F ZINC000089939263 362969735 /nfs/dbraw/zinc/96/97/35/362969735.db2.gz QTHVWFGPVDSLSK-NSHDSACASA-N 1 0 247.317 1.833 50 30 BDEARO CC(C)CNC(=[NH2+])NCc1ccsc1 ZINC000063147170 351256957 /nfs/dbraw/zinc/25/69/57/351256957.db2.gz VSAMNBQOKLXTHV-UHFFFAOYSA-N 1 0 211.334 1.808 50 30 BDEARO CCNC(NC[C@H](C)SC)=[NH+]CC ZINC000130530762 363169154 /nfs/dbraw/zinc/16/91/54/363169154.db2.gz VFZGSIDGOOAGJN-QMMMGPOBSA-N 1 0 203.355 1.313 50 30 BDEARO C=CCNC(=O)C[N@H+]1CCCC[C@H]1CC ZINC000057828677 166366113 /nfs/dbraw/zinc/36/61/13/166366113.db2.gz PPWJXKZPIRTJGT-LLVKDONJSA-N 1 0 210.321 1.553 50 30 BDEARO N#Cc1ccc(C[NH2+]CCN2CCCC2)cc1 ZINC000020126865 181107829 /nfs/dbraw/zinc/10/78/29/181107829.db2.gz RQMABMWZDWCEJP-UHFFFAOYSA-N 1 0 229.327 1.744 50 30 BDEARO N#Cc1ccc(C[NH2+][C@H]2CCCC[C@@H]2O)cc1 ZINC000037749120 181110152 /nfs/dbraw/zinc/11/01/52/181110152.db2.gz JOTPZXGDBXJJEJ-KBPBESRZSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1ccc(OC2CC[NH2+]CC2)c(F)c1 ZINC000051865641 181127154 /nfs/dbraw/zinc/12/71/54/181127154.db2.gz NIMFRKLBAOBENN-UHFFFAOYSA-N 1 0 220.247 1.828 50 30 BDEARO N#Cc1ccc(O[C@H]2CCC[NH2+]C2)cc1 ZINC000012359901 181128682 /nfs/dbraw/zinc/12/86/82/181128682.db2.gz KMBKWCFPFFJUPE-LBPRGKRZSA-N 1 0 202.257 1.689 50 30 BDEARO N#Cc1cccc(OCC[NH+]2CCSCC2)c1 ZINC000034674344 181142778 /nfs/dbraw/zinc/14/27/78/181142778.db2.gz IGBJOIZDUZNRDN-UHFFFAOYSA-N 1 0 248.351 1.986 50 30 BDEARO C=C1CCC[N@@H+]([C@H]2CCN(C3CC3)C2=O)C1 ZINC000618256124 356470938 /nfs/dbraw/zinc/47/09/38/356470938.db2.gz NRVCVPAWSOTXIA-LBPRGKRZSA-N 1 0 220.316 1.402 50 30 BDEARO C#C[C@@H]([NH2+]C[C@@H](O)c1ccccc1)[C@@H]1CCCO1 ZINC000390834403 363518888 /nfs/dbraw/zinc/51/88/88/363518888.db2.gz YDMRTROADGGPEA-KFWWJZLASA-N 1 0 245.322 1.490 50 30 BDEARO C#CCN(CC(N)=O)[C@H]1CCc2ccccc21 ZINC000040539390 359341197 /nfs/dbraw/zinc/34/11/97/359341197.db2.gz XZDYJDZRGLBSLM-ZDUSSCGKSA-N 1 0 228.295 1.094 50 30 BDEARO CNC(NC[C@@H]1SCCc2ccccc21)=[NH+]C ZINC000170653822 363930094 /nfs/dbraw/zinc/93/00/94/363930094.db2.gz FALAFKXTFVCKRJ-LBPRGKRZSA-N 1 0 249.383 1.812 50 30 BDEARO CN(C)C(Sc1ccccn1)=[N+](C)C ZINC000136011619 368420039 /nfs/dbraw/zinc/42/00/39/368420039.db2.gz VTJHVQOQJXKSRZ-UHFFFAOYSA-N 1 0 210.326 1.363 50 30 BDEARO N#Cc1cc2n(n1)CCC[N@@H+]([C@H]1CCSC1)C2 ZINC000584893972 369040496 /nfs/dbraw/zinc/04/04/96/369040496.db2.gz SVXWHYKWTSYKBH-NSHDSACASA-N 1 0 248.355 1.466 50 30 BDEARO O=C(C[n+]1ccccc1)c1cccs1 ZINC000001669509 182032481 /nfs/dbraw/zinc/03/24/81/182032481.db2.gz WKUPZTGABKYWSI-UHFFFAOYSA-N 1 0 204.274 1.919 50 30 BDEARO C=C(C)C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000040007944 373087261 /nfs/dbraw/zinc/08/72/61/373087261.db2.gz JVLGKBGPJOUUBF-LLVKDONJSA-N 1 0 211.305 1.838 50 30 BDEARO CCC[N@H+](CC#Cc1ccccc1)C[C@@H](O)CO ZINC000055369066 169092148 /nfs/dbraw/zinc/09/21/48/169092148.db2.gz ZUZVZXQVHDATEA-OAHLLOKOSA-N 1 0 247.338 1.103 50 30 BDEARO CC(C)(C)SCCNC(=[NH2+])NC1CC1 ZINC000069775477 166689243 /nfs/dbraw/zinc/68/92/43/166689243.db2.gz KXWICSAFXACCCM-UHFFFAOYSA-N 1 0 215.366 1.585 50 30 BDEARO Cc1nc(CNC(=[NH2+])NC2CC2)cs1 ZINC000050165489 383944411 /nfs/dbraw/zinc/94/44/11/383944411.db2.gz GGJMGICOYYOVQF-UHFFFAOYSA-N 1 0 210.306 1.018 50 30 BDEARO CC(=NNC1=[NH+]CCCN1)c1ccccc1 ZINC000004693106 384074633 /nfs/dbraw/zinc/07/46/33/384074633.db2.gz AQSDMHQYTIWKPI-XNTDXEJSSA-N 1 0 216.288 1.350 50 30 BDEARO C[N+](=O)Cc1ccc2cccc(O)c2n1 ZINC000004981419 384340582 /nfs/dbraw/zinc/34/05/82/384340582.db2.gz RSUJKVFIFBVKPR-NTUHNPAUSA-N 1 0 202.213 1.499 50 30 BDEARO COc1ccc(C(=O)C[n+]2ccn(C)c2)cc1 ZINC000013154409 384349564 /nfs/dbraw/zinc/34/95/64/384349564.db2.gz VJQQKNDOEAEJMS-UHFFFAOYSA-N 1 0 231.275 1.204 50 30 BDEARO CC(C)[C@@H]1C[N@H+](C)CCN1Cc1ccc(C#N)o1 ZINC000097139302 384379498 /nfs/dbraw/zinc/37/94/98/384379498.db2.gz WWGRCJFHKKEHRN-AWEZNQCLSA-N 1 0 247.342 1.923 50 30 BDEARO COC[C@H](C)NC(=[NH2+])NCc1ccsc1 ZINC000072272452 384488979 /nfs/dbraw/zinc/48/89/79/384488979.db2.gz WYGNKKPKTHSWRI-QMMMGPOBSA-N 1 0 227.333 1.187 50 30 BDEARO ON=C1CC[NH+](Cc2ccccn2)CC1 ZINC000019488292 384526179 /nfs/dbraw/zinc/52/61/79/384526179.db2.gz XSIFRPDSQIHBRW-UHFFFAOYSA-N 1 0 205.261 1.508 50 30 BDEARO C[C@H](CNC(=[NH2+])NC1CC1)c1ccccc1 ZINC000072280331 384976398 /nfs/dbraw/zinc/97/63/98/384976398.db2.gz UPFYQVHIPORJKF-SNVBAGLBSA-N 1 0 217.316 1.857 50 30 BDEARO C[C@H]([NH2+]C[C@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000003159667 385137555 /nfs/dbraw/zinc/13/75/55/385137555.db2.gz ASWWZSSOKRTFCQ-KWBADKCTSA-N 1 0 235.283 1.203 50 30 biogenic BDEARO C=CC[C@@]1(CO)CCC[N@@H+](CCOCC)C1 ZINC000091877054 386325244 /nfs/dbraw/zinc/32/52/44/386325244.db2.gz JFAXYMZHQOSSBR-CYBMUJFWSA-N 1 0 227.348 1.674 50 30 BDEARO CON1CCC([NH2+]Cc2cccc(C#N)c2)CC1 ZINC000323457036 386428055 /nfs/dbraw/zinc/42/80/55/386428055.db2.gz GSOGOFLEVIUJDD-UHFFFAOYSA-N 1 0 245.326 1.674 50 30 BDEARO C#CC[N@H+](C)CCOc1ccccc1F ZINC000053421111 387001622 /nfs/dbraw/zinc/00/16/22/387001622.db2.gz QOBCUPBBECGBQR-UHFFFAOYSA-N 1 0 207.248 1.770 50 30 BDEARO CN/C(=[NH+]\C)SCc1c(C)noc1C ZINC000016044855 387255988 /nfs/dbraw/zinc/25/59/88/387255988.db2.gz ZHDJZVDXMBDJRZ-UHFFFAOYSA-N 1 0 213.306 1.730 50 30 BDEARO C#CC[N@@H+](C)CCc1ccc(OC)cc1 ZINC000192230063 387356363 /nfs/dbraw/zinc/35/63/63/387356363.db2.gz KJJPTKQBMAZLDX-UHFFFAOYSA-N 1 0 203.285 1.803 50 30 BDEARO C=CC/[NH+]=C(/SC)N1CCOCC1 ZINC000032628270 387389903 /nfs/dbraw/zinc/38/99/03/387389903.db2.gz MVNBZXVLUGIPRJ-MDZDMXLPSA-N 1 0 200.307 1.224 50 30 BDEARO C=CCNC(=[NH2+])NCc1ccc2c(c1)OCO2 ZINC000065520013 388082413 /nfs/dbraw/zinc/08/24/13/388082413.db2.gz ZDZYNYOTWWUQBB-UHFFFAOYSA-N 1 0 233.271 1.006 50 30 BDEARO CNC(=[NH2+])N1CCS[C@@H](C(C)C)C1 ZINC000170590903 388238250 /nfs/dbraw/zinc/23/82/50/388238250.db2.gz YGMYJFSGBSCBQZ-MRVPVSSYSA-N 1 0 201.339 1.004 50 30 BDEARO C=C(Cl)C[N@H+]1CCCC[C@@H]1[C@H](C)O ZINC000069738374 388425721 /nfs/dbraw/zinc/42/57/21/388425721.db2.gz DHORMPRNLNSCRW-VHSXEESVSA-N 1 0 203.713 1.974 50 30 BDEARO COC[C@@H](C)NC(=[NH2+])NCCc1cccs1 ZINC000069809894 388427726 /nfs/dbraw/zinc/42/77/26/388427726.db2.gz RJFOTPOZCDSUPI-SECBINFHSA-N 1 0 241.360 1.230 50 30 BDEARO C[N@H+](C[C@@H](C#N)CCC#N)C[C@@H]1CCCOC1 ZINC000108079019 388611686 /nfs/dbraw/zinc/61/16/86/388611686.db2.gz GCJUYTIZMUKGJK-OLZOCXBDSA-N 1 0 235.331 1.788 50 30 BDEARO CC[C@H]1C[N@H+](CC)CCN1c1cncc(C#N)n1 ZINC000518156404 388661827 /nfs/dbraw/zinc/66/18/27/388661827.db2.gz GFAKAELQWJAZBZ-LBPRGKRZSA-N 1 0 245.330 1.269 50 30 BDEARO N#C[C@H]1CC[C@H]([N@H+]2CCNC(=O)CC2)C1 ZINC000328706516 388740114 /nfs/dbraw/zinc/74/01/14/388740114.db2.gz AJTIFKBHVTZXHN-UWVGGRQHSA-N 1 0 207.277 1.341 50 30 BDEARO COC[C@@H](C)[NH2+]Cc1cccc(C#N)c1 ZINC000019904484 388750677 /nfs/dbraw/zinc/75/06/77/388750677.db2.gz BPWAKZMWWKJRDQ-SNVBAGLBSA-N 1 0 204.273 1.683 50 30 BDEARO C#CCN1CC[N@H+](CCOC)[C@H](CCC)C1 ZINC000095980899 388800464 /nfs/dbraw/zinc/80/04/64/388800464.db2.gz OCARKCZUDNJJQF-CYBMUJFWSA-N 1 0 224.348 1.052 50 30 BDEARO C#CCN1CC[N@H+](CC#C)[C@H](CCC)C1 ZINC000095413950 388767837 /nfs/dbraw/zinc/76/78/37/388767837.db2.gz NSUKIMSOOWRNST-CYBMUJFWSA-N 1 0 204.317 1.039 50 30 BDEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](O)C2)c1 ZINC000020941464 388787234 /nfs/dbraw/zinc/78/72/34/388787234.db2.gz XFVBBBVYPFNPMF-CYBMUJFWSA-N 1 0 216.284 1.515 50 30 BDEARO CC[C@H]1CN(/C(NC)=[NH+]/C)CCS1 ZINC000170693051 388816966 /nfs/dbraw/zinc/81/69/66/388816966.db2.gz FQGVQVGNLWFYJN-QMMMGPOBSA-N 1 0 201.339 1.019 50 30 BDEARO C=CC[C@H](C)[C@H](C)[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000097084369 388833558 /nfs/dbraw/zinc/83/35/58/388833558.db2.gz BMMYESWWAKQMGY-SRVKXCTJSA-N 1 0 241.331 1.461 50 30 BDEARO N#Cc1ccccc1N1CCC(C[NH3+])CC1 ZINC000044514690 132354241 /nfs/dbraw/zinc/35/42/41/132354241.db2.gz IUTKQPXPLMAYNS-UHFFFAOYSA-N 1 0 215.300 1.733 50 30 BDEARO CC(C)[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000035149116 132337470 /nfs/dbraw/zinc/33/74/70/132337470.db2.gz PYSSOJCCRQRHPZ-UHFFFAOYSA-N 1 0 230.315 1.484 50 30 BDEARO C[N+](=O)Cc1ccc(Br)o1 ZINC000012351170 398088362 /nfs/dbraw/zinc/08/83/62/398088362.db2.gz GUKHKSPQZGQXGC-XBXARRHUSA-N 1 0 204.023 1.601 50 30 BDEARO C#CCOC(=O)C[N+](C)(C)[C@H](C=C)CC=C ZINC000004543465 166194796 /nfs/dbraw/zinc/19/47/96/166194796.db2.gz AACJZWWGBLLLJC-GFCCVEGCSA-N 1 0 222.308 1.370 50 30 BDEARO C=CCN1CCC([NH2+]C2CCOCC2)CC1 ZINC000089893977 166353581 /nfs/dbraw/zinc/35/35/81/166353581.db2.gz JPBRKNSPCDPDLL-UHFFFAOYSA-N 1 0 224.348 1.405 50 30 BDEARO C=CC[N@@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000069663273 166356662 /nfs/dbraw/zinc/35/66/62/166356662.db2.gz AFPGUSRUCSGPHX-NSHDSACASA-N 1 0 206.293 1.176 50 30 BDEARO CCOC(=O)C[C@H]([NH3+])c1cccc(C#N)c1 ZINC000003678388 170233955 /nfs/dbraw/zinc/23/39/55/170233955.db2.gz RQXNTACIGAQAHX-NSHDSACASA-N 1 0 218.256 1.511 50 30 BDEARO CCOC(=O)[C@]1(C)O[C@]12C[C@H](C)[N@H+](C)C[C@@H]2C ZINC000000544968 170285692 /nfs/dbraw/zinc/28/56/92/170285692.db2.gz NUSPFIPXZQKSOH-UKJIMTQDSA-N 1 0 241.331 1.437 50 30 BDEARO CN(C)C(=[NH+]CCCc1ccc(O)cc1)N(C)C ZINC000097227334 172353464 /nfs/dbraw/zinc/35/34/64/172353464.db2.gz OEUVRNWMMNAMTK-UHFFFAOYSA-N 1 0 249.358 1.804 50 30 BDEARO CN(C)c1cc[n+](CC(=O)c2ccccc2)cc1 ZINC000006177381 172546714 /nfs/dbraw/zinc/54/67/14/172546714.db2.gz IOCMJYSYRZVNMT-UHFFFAOYSA-N 1 0 241.314 1.923 50 30 BDEARO C[N@@H+]1CCCN(c2ccc(C#N)nc2)CC1 ZINC000097227375 173017816 /nfs/dbraw/zinc/01/78/16/173017816.db2.gz YNNQCOHXVZGLKR-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO C[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1 ZINC000020653091 173082809 /nfs/dbraw/zinc/08/28/09/173082809.db2.gz ZSNYOUGKGZGYDP-UHFFFAOYSA-N 1 0 245.326 1.184 50 30 BDEARO COCCNC(=[NH2+])NCc1ccccc1Cl ZINC000195529759 174303332 /nfs/dbraw/zinc/30/33/32/174303332.db2.gz IEJQQFMLJFNTQE-UHFFFAOYSA-N 1 0 241.722 1.391 50 30 BDEARO COc1ccc([C@H](CNCCC#N)[NH+](C)C)cc1 ZINC000022037949 175190883 /nfs/dbraw/zinc/19/08/83/175190883.db2.gz CARWOZBDQGZOLF-AWEZNQCLSA-N 1 0 247.342 1.801 50 30 BDEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CC[C@H](CO)C1 ZINC000084651515 176012717 /nfs/dbraw/zinc/01/27/17/176012717.db2.gz RDICQQJPNLRXAZ-AAEUAGOBSA-N 1 0 230.311 1.933 50 30 BDEARO C[C@H](O)[C@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097162235 177014999 /nfs/dbraw/zinc/01/49/99/177014999.db2.gz WALFROYUPFTHQU-QWRGUYRKSA-N 1 0 234.299 1.744 50 30 BDEARO C=C(C)COCCNC(NCC)=[NH+]CC ZINC000252480271 518609835 /nfs/dbraw/zinc/60/98/35/518609835.db2.gz BZFOZMHESYJZCS-UHFFFAOYSA-N 1 0 213.325 1.154 50 30 BDEARO C=CC[N@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000245310427 519121604 /nfs/dbraw/zinc/12/16/04/519121604.db2.gz JICULMBMGKWYJH-BFHYXJOUSA-N 1 0 210.341 1.944 50 30 biogenic BDEARO CC(=NNC(N)=[NH2+])c1ccccc1Cl ZINC000252506086 519352199 /nfs/dbraw/zinc/35/21/99/519352199.db2.gz PGIJYSCKAWTFNG-UHFFFAOYSA-N 1 0 210.668 1.547 50 30 BDEARO CN(C)C(=[NH+]CC(=O)Nc1ccccc1)N(C)C ZINC000252495721 523968936 /nfs/dbraw/zinc/96/89/36/523968936.db2.gz OXQABMRRSKIBKO-UHFFFAOYSA-N 1 0 248.330 1.104 50 30 BDEARO CNC(NC[C@@H]1Cc2ccccc21)=[NH+]C ZINC000252495055 524038197 /nfs/dbraw/zinc/03/81/97/524038197.db2.gz OLTSWARMLLAOIQ-JTQLQIEISA-N 1 0 203.289 1.121 50 30 BDEARO CNC(NCc1ccc(C(C)(C)O)cc1)=[NH+]C ZINC000186886429 524038544 /nfs/dbraw/zinc/03/85/44/524038544.db2.gz VNDARVIMCKDTHN-UHFFFAOYSA-N 1 0 235.331 1.209 50 30 BDEARO CNC(NCCc1ccc(Cl)s1)=[NH+]C ZINC000252482580 524038914 /nfs/dbraw/zinc/03/89/14/524038914.db2.gz DJPXUAWCVHCLLK-UHFFFAOYSA-N 1 0 231.752 1.739 50 30 BDEARO C=CCNC(=O)C1CC[NH+](C(C)C)CC1 ZINC000360175661 534856153 /nfs/dbraw/zinc/85/61/53/534856153.db2.gz MQTAUWILNZRVLY-UHFFFAOYSA-N 1 0 210.321 1.409 50 30 BDEARO [NH2+]=C(NCCc1ccccc1)NCC1CC1 ZINC000240465804 526800975 /nfs/dbraw/zinc/80/09/75/526800975.db2.gz GAIPWQDDZXZIGW-UHFFFAOYSA-N 1 0 217.316 1.543 50 30 BDEARO O=C(C[N+](=O)[C@H]1CCCC1=NO)c1ccccc1 ZINC000885816340 592103227 /nfs/dbraw/zinc/10/32/27/592103227.db2.gz FJVSTQFBKBCZRQ-MNBFSXSGSA-N 1 0 246.266 1.833 50 30 BDEARO O=C(C[N+](=O)[C@@H]1CCCC1=NO)c1ccccc1 ZINC000885816342 592103352 /nfs/dbraw/zinc/10/33/52/592103352.db2.gz FJVSTQFBKBCZRQ-WYNMWMLDSA-N 1 0 246.266 1.833 50 30 BDEARO C#CCC[C@H](O)C[NH2+][C@H]1CCC[C@@H](C)C1 ZINC000309112766 631887826 /nfs/dbraw/zinc/88/78/26/631887826.db2.gz KGNJDLUITLAMPE-AGIUHOORSA-N 1 0 209.333 1.929 50 30 BDEARO CC(=O)OCCC#CC[NH+]1CCCCC1 ZINC000002902677 631963939 /nfs/dbraw/zinc/96/39/39/631963939.db2.gz VLMMQGRPIBKSNL-UHFFFAOYSA-N 1 0 209.289 1.429 50 30 BDEARO Cc1[nH]c2ccccc2c1C=NNC(N)=[NH2+] ZINC000254867297 642746806 /nfs/dbraw/zinc/74/68/06/642746806.db2.gz DWGCHCWQUSGQRM-UHFFFAOYSA-N 1 0 215.260 1.293 50 30 BDEARO N#Cc1cccc(OCC2CC[NH2+]CC2)n1 ZINC000081598714 644334718 /nfs/dbraw/zinc/33/47/18/644334718.db2.gz RMEPZNLPUITYFS-UHFFFAOYSA-N 1 0 217.272 1.332 50 30 BDEARO C=CC[C@@]1(CO)CCC[N@@H+](CCCCO)C1 ZINC000091756276 644636944 /nfs/dbraw/zinc/63/69/44/644636944.db2.gz IMPXQRXGWMWQMK-CYBMUJFWSA-N 1 0 227.348 1.410 50 30 BDEARO CNC(=[NH2+])NCc1c(O)ccc2c1CCCC2 ZINC000095961832 644783704 /nfs/dbraw/zinc/78/37/04/644783704.db2.gz NDUPLRSUAWZZIN-UHFFFAOYSA-N 1 0 233.315 1.305 50 30 BDEARO CC#CC[C@@H](CO)[NH2+]Cc1ccoc1C ZINC000585118194 398172100 /nfs/dbraw/zinc/17/21/00/398172100.db2.gz GGNWRUJWPRWPLK-LBPRGKRZSA-N 1 0 207.273 1.452 50 30 BDEARO C[N@@H+]1CCCC[C@H]1CCn1cnc(C#N)n1 ZINC000219668281 259303540 /nfs/dbraw/zinc/30/35/40/259303540.db2.gz LLUDNRNCAKZIFW-JTQLQIEISA-N 1 0 219.292 1.024 50 30 BDEARO C=CCO[C@H]1CC[N@@H+](Cc2cnn(CC)c2)C1 ZINC000097108607 398237736 /nfs/dbraw/zinc/23/77/36/398237736.db2.gz OMUCQGMCQZJNRN-ZDUSSCGKSA-N 1 0 235.331 1.680 50 30 BDEARO C[C@@H](O)[C@H]1CCC[N@H+](Cc2ccc(C#N)o2)C1 ZINC000097162236 398250308 /nfs/dbraw/zinc/25/03/08/398250308.db2.gz WALFROYUPFTHQU-MNOVXSKESA-N 1 0 234.299 1.744 50 30 BDEARO C[C@H](O)C[N@@H+]1CCN(CCCCC#N)C[C@H]1C ZINC000106841021 398286120 /nfs/dbraw/zinc/28/61/20/398286120.db2.gz LHPOTDQCWFJUFP-OLZOCXBDSA-N 1 0 239.363 1.067 50 30 BDEARO Cn1cc[n+](CC(=O)c2cccs2)c1 ZINC000012489670 342852659 /nfs/dbraw/zinc/85/26/59/342852659.db2.gz CJUREJAQLNBWJX-UHFFFAOYSA-N 1 0 207.278 1.257 50 30 BDEARO C[C@H](C#N)CNC(=[NH2+])NCc1ccccc1 ZINC000072301897 343223488 /nfs/dbraw/zinc/22/34/88/343223488.db2.gz RHRWKJARAZNVNR-SNVBAGLBSA-N 1 0 216.288 1.460 50 30 BDEARO Cn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1 ZINC000013154410 346933352 /nfs/dbraw/zinc/93/33/52/346933352.db2.gz VAPRSYGEPKZLNA-UHFFFAOYSA-N 1 0 235.694 1.849 50 30 BDEARO CCN(CC)C(=[NH2+])NC[C@H]1CCC=CO1 ZINC000252503296 345534927 /nfs/dbraw/zinc/53/49/27/345534927.db2.gz VASWNBDAPLOBOB-SNVBAGLBSA-N 1 0 211.309 1.336 50 30 BDEARO CN(C)C(=[NH2+])NCc1ccc(C2CC2)cc1 ZINC000191160637 345991079 /nfs/dbraw/zinc/99/10/79/345991079.db2.gz ZICHEIGERYGDDB-UHFFFAOYSA-N 1 0 217.316 1.940 50 30 BDEARO C[NH+]=C(N[C@@H]1CCC[C@H]1C)N1CCCC1 ZINC000084691751 537971992 /nfs/dbraw/zinc/97/19/92/537971992.db2.gz BDWVVSXEFCHBJK-GHMZBOCLSA-N 1 0 209.337 1.846 50 30 BDEARO C=CCC[NH+]1CCC(O[C@H]2CCOC2)CC1 ZINC000084638112 166262798 /nfs/dbraw/zinc/26/27/98/166262798.db2.gz ZKLWQDWYVLWTRY-ZDUSSCGKSA-N 1 0 225.332 1.832 50 30 BDEARO Cc1nc(NCC[NH3+])c(C#N)c2c1CCCC2 ZINC000006662496 180017873 /nfs/dbraw/zinc/01/78/73/180017873.db2.gz WOGXGUKRMFISIL-UHFFFAOYSA-N 1 0 230.315 1.511 50 30 BDEARO COc1ccc([C@H](C#N)N2CC[NH2+]CC2)cc1 ZINC000019803226 188462023 /nfs/dbraw/zinc/46/20/23/188462023.db2.gz TXEHYUXSMJPJQG-ZDUSSCGKSA-N 1 0 231.299 1.165 50 30 BDEARO CC(=NNC(N)=[NH2+])c1ccc(Cl)cc1 ZINC000252447633 363254353 /nfs/dbraw/zinc/25/43/53/363254353.db2.gz NBHBAGUAKHKQAS-UHFFFAOYSA-N 1 0 210.668 1.547 50 30 BDEARO C=CCc1ccc2c(c1OCC[NH2+]C)OCCO2 ZINC000004024385 188515206 /nfs/dbraw/zinc/51/52/06/188515206.db2.gz GXPKMMWMYSZDGH-UHFFFAOYSA-N 1 0 249.310 1.785 50 30 biogenic BDEARO N#CCCC[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000069950949 181035786 /nfs/dbraw/zinc/03/57/86/181035786.db2.gz WVBVVQNHERLRDO-LBPRGKRZSA-N 1 0 218.304 1.651 50 30 BDEARO N#Cc1cc[n+](CC(=O)c2ccc(F)cc2)cc1 ZINC000003136898 181093960 /nfs/dbraw/zinc/09/39/60/181093960.db2.gz BRZWIQYMVDSWPA-UHFFFAOYSA-N 1 0 241.245 1.868 50 30 BDEARO C=CC[n+]1c2ccccc2n2c1SC[C@H](O)C2 ZINC000000439780 355895753 /nfs/dbraw/zinc/89/57/53/355895753.db2.gz NPVODFWFYYFCPH-SNVBAGLBSA-N 1 0 247.343 1.581 50 30 BDEARO Cc1cnn(CC(=O)NCC[N@H+]2CC=CCC2)c1 ZINC000330074460 356168407 /nfs/dbraw/zinc/16/84/07/356168407.db2.gz FQTNXELWUHFBAL-UHFFFAOYSA-N 1 0 248.330 1.410 50 30 BDEARO CC[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1[NH+](C)C ZINC000084735517 538534332 /nfs/dbraw/zinc/53/43/32/538534332.db2.gz XVEKAVUYXMUQRD-GHMZBOCLSA-N 1 0 237.347 1.335 50 30 BDEARO C[C@@H]1CCC[N@H+](CC(=O)NC2(C#N)CCCC2)C1 ZINC000007787499 541446425 /nfs/dbraw/zinc/44/64/25/541446425.db2.gz NQCLMGFWWFWSQB-GFCCVEGCSA-N 1 0 249.358 1.671 50 30 BDEARO CCNC(NCC[C@H]1CCCCO1)=[NH+]CC ZINC000097235771 371551568 /nfs/dbraw/zinc/55/15/68/371551568.db2.gz VYFKQPQJRBXELU-LLVKDONJSA-N 1 0 227.352 1.521 50 30 BDEARO CCCCNC(=[NH2+])NCc1cc(C)on1 ZINC000225546794 371554719 /nfs/dbraw/zinc/55/47/19/371554719.db2.gz CYFNXTUMWXBNIG-UHFFFAOYSA-N 1 0 210.281 1.187 50 30 BDEARO CCOC(=O)[C@H](C)N(C)Cc1ccc(C#N)cc1 ZINC000067387002 372774053 /nfs/dbraw/zinc/77/40/53/372774053.db2.gz NIVLEIKPUPXHQP-NSHDSACASA-N 1 0 246.310 1.942 50 30 BDEARO C#CC[N@@H+](Cc1ccc(C(=O)NC)cc1)C1CC1 ZINC000040496359 373334397 /nfs/dbraw/zinc/33/43/97/373334397.db2.gz HABLLYYMIUOBPZ-UHFFFAOYSA-N 1 0 242.322 1.644 50 30 BDEARO CC(C)CNC(=[NH2+])NC[C@@H](C)Cn1cccn1 ZINC000069841088 373853213 /nfs/dbraw/zinc/85/32/13/373853213.db2.gz IJBDUBPMQPKXFG-LLVKDONJSA-N 1 0 237.351 1.080 50 30 BDEARO COc1ccccc1CNC(=[NH2+])N[C@H]1C[C@H]1C ZINC000069973476 374106225 /nfs/dbraw/zinc/10/62/25/374106225.db2.gz SRCPYFIVNMDLAI-KOLCDFICSA-N 1 0 233.315 1.508 50 30 BDEARO CC(=O)C[N+]1=C(C)c2ccc(C)n2CC1 ZINC000001923857 383940570 /nfs/dbraw/zinc/94/05/70/383940570.db2.gz VBMOFXKZXKNIQW-UHFFFAOYSA-N 1 0 205.281 1.221 50 30 BDEARO Cc1c(C[NH2+]C[C@H]2CCCO2)cc(C#N)n1C ZINC000072712859 384233197 /nfs/dbraw/zinc/23/31/97/384233197.db2.gz LUWQWQLUDVZDIV-CYBMUJFWSA-N 1 0 233.315 1.474 50 30 BDEARO C[NH+](C)CCCCCCC(/C=N/O)=N\O ZINC000004738119 384647664 /nfs/dbraw/zinc/64/76/64/384647664.db2.gz YGXRUOLEYNCCJN-WGDLNXRISA-N 1 0 215.297 1.789 50 30 BDEARO C[N+](C)=C1SC[C@@](C)(/C=N/O)S1 ZINC000100714044 384651942 /nfs/dbraw/zinc/65/19/42/384651942.db2.gz MWYRHPLKBRAVKX-VKDKVYATSA-O 1 0 205.328 1.313 50 30 BDEARO C[N+](C)(C)CCCCCCCNC(=O)/C=N/O ZINC000004756451 384743862 /nfs/dbraw/zinc/74/38/62/384743862.db2.gz YFLCSKSDGAMIFO-UHFFFAOYSA-O 1 0 244.359 1.219 50 30 BDEARO C#C[C@@H](C)[N@@H+](C)Cc1c[nH]c(C(=O)OC)c1 ZINC000225587540 384871416 /nfs/dbraw/zinc/87/14/16/384871416.db2.gz LZVCNCCJUSDDGQ-SECBINFHSA-N 1 0 220.272 1.255 50 30 BDEARO CN(C(=[NH2+])NCCOC1CCCC1)C1CC1 ZINC000181466747 385333767 /nfs/dbraw/zinc/33/37/67/385333767.db2.gz RYILINQOSPVLAR-UHFFFAOYSA-N 1 0 225.336 1.355 50 30 BDEARO C=C[C@@H]1CCN(C(=O)NCCc2c[nH]cn2)C1 ZINC000426620309 385925157 /nfs/dbraw/zinc/92/51/57/385925157.db2.gz XLISEKMKFLICOY-SNVBAGLBSA-N 1 0 234.303 1.170 50 30 BDEARO C=CC[NH2+]Cc1ccc(OC)c(OC)c1 ZINC000002842282 385996733 /nfs/dbraw/zinc/99/67/33/385996733.db2.gz PIZMGCOGYWPRMH-UHFFFAOYSA-N 1 0 207.273 1.979 50 30 BDEARO CC(=O)NCCC[NH2+]Cc1cccc(C#N)c1 ZINC000044862754 386225826 /nfs/dbraw/zinc/22/58/26/386225826.db2.gz GGVBPXUZNKKZHQ-UHFFFAOYSA-N 1 0 231.299 1.174 50 30 BDEARO C=CC[NH2+][C@@H](C)c1cccc(-n2cnnn2)c1 ZINC000019875929 386785600 /nfs/dbraw/zinc/78/56/00/386785600.db2.gz ONTTTYYKYGXRPD-JTQLQIEISA-N 1 0 229.287 1.499 50 30 BDEARO CC(C)(C)C(=O)NCC#CC[NH+]1CCCCC1 ZINC000075164744 387117337 /nfs/dbraw/zinc/11/73/37/387117337.db2.gz QIPCOLKGNZCAEL-UHFFFAOYSA-N 1 0 236.359 1.638 50 30 BDEARO C#C[C@H]([NH2+][C@@H]1CCSC1)[C@H]1CCCO1 ZINC000170084535 388257787 /nfs/dbraw/zinc/25/77/87/388257787.db2.gz GNSOQTQCFDJZEQ-OUAUKWLOSA-N 1 0 211.330 1.262 50 30 BDEARO CCCCOc1ccccc1C=NNC(N)=[NH2+] ZINC000254623271 388347057 /nfs/dbraw/zinc/34/70/57/388347057.db2.gz JLZAUMBGZNHJGJ-UHFFFAOYSA-N 1 0 234.303 1.473 50 30 BDEARO C=C(C)C[NH+]1CCC(C(=O)NCC)CC1 ZINC000069414242 388416030 /nfs/dbraw/zinc/41/60/30/388416030.db2.gz WTKIMMXKPCAPKX-UHFFFAOYSA-N 1 0 210.321 1.411 50 30 BDEARO C=C(C)C[N@H+]1CCN(CCOC)[C@H](C)C1 ZINC000069706644 388425088 /nfs/dbraw/zinc/42/50/88/388425088.db2.gz WCRYHXNOSHGKBO-GFCCVEGCSA-N 1 0 212.337 1.215 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000069743330 388426090 /nfs/dbraw/zinc/42/60/90/388426090.db2.gz JPDKEHXNLBNEBD-LLVKDONJSA-N 1 0 223.320 1.052 50 30 BDEARO CCNC(NCCc1csc(C)n1)=[NH+]CC ZINC000079335530 388747336 /nfs/dbraw/zinc/74/73/36/388747336.db2.gz GTEDPFFCFXJQLL-UHFFFAOYSA-N 1 0 240.376 1.569 50 30 BDEARO C[C@@H](O)[C@@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000095993812 388802079 /nfs/dbraw/zinc/80/20/79/388802079.db2.gz ZYKZEXTWTOMJBH-DGCLKSJQSA-N 1 0 230.311 1.761 50 30 BDEARO CNC(=[NH2+])NC[C@H]1CCN(c2ccccc2)C1 ZINC000225524058 388831505 /nfs/dbraw/zinc/83/15/05/388831505.db2.gz NVNAFHLJPPTKRL-LLVKDONJSA-N 1 0 232.331 1.047 50 30 BDEARO C=CC[C@H](C)[C@@H](C)[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000097084378 388833990 /nfs/dbraw/zinc/83/39/90/388833990.db2.gz OYUOCBIJPCJSRR-QCNOEVLYSA-N 1 0 241.331 1.195 50 30 BDEARO N#Cc1ccc(N2CC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000252674150 132303798 /nfs/dbraw/zinc/30/37/98/132303798.db2.gz PITHMNZNUXBCNE-AWEZNQCLSA-N 1 0 227.311 1.843 50 30 BDEARO N#Cc1cc2c(nc1N1CC[NH2+]CC1)CCCC2 ZINC000009481957 132319464 /nfs/dbraw/zinc/31/94/64/132319464.db2.gz JGPOSWMBBXVJTN-UHFFFAOYSA-N 1 0 242.326 1.242 50 30 BDEARO CCO[C@@H]1COC[C@H]1[NH2+][C@@H]1CC[C@H](C#N)C1 ZINC000332736777 134012310 /nfs/dbraw/zinc/01/23/10/134012310.db2.gz WMYIIZKHQKGAPE-IRCOFANPSA-N 1 0 224.304 1.072 50 30 BDEARO [NH2+]=C(NCCC1=CCCCC1)NC1CC1 ZINC000052043475 134385149 /nfs/dbraw/zinc/38/51/49/134385149.db2.gz SYHODXGIHFFVMK-UHFFFAOYSA-N 1 0 207.321 1.944 50 30 BDEARO C=CCCC[NH2+][C@H]1CCCC[C@@H]1C(N)=O ZINC000097103582 166244268 /nfs/dbraw/zinc/24/42/68/166244268.db2.gz RWOBILCJWKXNDD-QWRGUYRKSA-N 1 0 210.321 1.586 50 30 BDEARO C=CCC[C@@H](CC)[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000095419626 166295684 /nfs/dbraw/zinc/29/56/84/166295684.db2.gz HWPXIUFCMROVTQ-VXGBXAGGSA-N 1 0 245.388 1.756 50 30 BDEARO C=CCC[C@H](O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000089939257 166303621 /nfs/dbraw/zinc/30/36/21/166303621.db2.gz VWJLIBIFGABINN-MNOVXSKESA-N 1 0 215.362 1.751 50 30 BDEARO C=CCN(Cc1ccc(OC)cc1)C(=O)[C@@H](C)[NH3+] ZINC000154818112 166346979 /nfs/dbraw/zinc/34/69/79/166346979.db2.gz IBTPFXQNKIKFHG-LLVKDONJSA-N 1 0 248.326 1.557 50 30 BDEARO C=CCNC(=O)c1csc2c1CC[NH2+]C2 ZINC000012343792 166395556 /nfs/dbraw/zinc/39/55/56/166395556.db2.gz VWOGSNIGAOXZFO-UHFFFAOYSA-N 1 0 222.313 1.310 50 30 BDEARO CC(C)O[C@@H]1C[C@H](NC(=[NH2+])N(C)C)C1(C)C ZINC000195565310 167281656 /nfs/dbraw/zinc/28/16/56/167281656.db2.gz LDXRDZQXWGLURS-VHSXEESVSA-N 1 0 227.352 1.455 50 30 BDEARO CC1CC[NH+](CCn2cnc(C#N)c2C#N)CC1 ZINC000097235229 168182075 /nfs/dbraw/zinc/18/20/75/168182075.db2.gz FGBYZZSAIDMGMF-UHFFFAOYSA-N 1 0 243.314 1.358 50 30 BDEARO CC[NH2+]CC#CCOc1ccc(C)cc1 ZINC000016623663 170109884 /nfs/dbraw/zinc/10/98/84/170109884.db2.gz HYOZJZJYVZXJCN-UHFFFAOYSA-N 1 0 203.285 1.987 50 30 BDEARO CCOC(=O)C[n+]1c(C)csc1C ZINC000004671209 170234176 /nfs/dbraw/zinc/23/41/76/170234176.db2.gz HRHXGPSKKYHVRB-UHFFFAOYSA-N 1 0 200.283 1.216 50 30 BDEARO CCOC(=O)C[n+]1c(C)cc(C)cc1C ZINC000004671216 170234662 /nfs/dbraw/zinc/23/46/62/170234662.db2.gz VDNQHHRQLXZAOP-UHFFFAOYSA-N 1 0 208.281 1.462 50 30 BDEARO C[NH+](C)CCCOc1ccccc1C#N ZINC000004868934 172445160 /nfs/dbraw/zinc/44/51/60/172445160.db2.gz IRLARMCZZWFRCP-UHFFFAOYSA-N 1 0 204.273 1.889 50 30 BDEARO CNC(NC[C@@H](C)N1CCc2ccccc21)=[NH+]C ZINC000097000447 173211306 /nfs/dbraw/zinc/21/13/06/173211306.db2.gz PSYGUZARWFNDSA-LLVKDONJSA-N 1 0 246.358 1.232 50 30 BDEARO C[NH2+]CC#CCOc1ccc(OC)cc1 ZINC000002838784 173324188 /nfs/dbraw/zinc/32/41/88/173324188.db2.gz NNWBWIMIBJGTIK-UHFFFAOYSA-N 1 0 205.257 1.297 50 30 BDEARO COc1ccccc1NC(=[NH2+])NC1CC1 ZINC000052069195 175335961 /nfs/dbraw/zinc/33/59/61/175335961.db2.gz QIQRADPUPVVDLG-UHFFFAOYSA-N 1 0 205.261 1.584 50 30 BDEARO C[C@@H]([NH2+]CCCC#N)[C@H](C)n1cccn1 ZINC000071882137 176011513 /nfs/dbraw/zinc/01/15/13/176011513.db2.gz RAXAIAMXDSNFSY-MNOVXSKESA-N 1 0 206.293 1.726 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1ccc(C#N)cc1 ZINC000089939274 176267189 /nfs/dbraw/zinc/26/71/89/176267189.db2.gz LMJQFIYEYVVCNZ-GFCCVEGCSA-N 1 0 229.327 1.694 50 30 BDEARO CCNC(NC[C@@H]1CCC(C)(C)O1)=[NH+]CC ZINC000186023843 520203115 /nfs/dbraw/zinc/20/31/15/520203115.db2.gz XQWVDTUFQWOUHN-JTQLQIEISA-N 1 0 227.352 1.519 50 30 BDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012421387 518356502 /nfs/dbraw/zinc/35/65/02/518356502.db2.gz OJTTYYYGLUPSRM-UONOGXRCSA-N 1 0 239.359 1.652 50 30 BDEARO CNC(=[NH2+])NCc1cccc(CSC)c1 ZINC000187842149 518570577 /nfs/dbraw/zinc/57/05/77/518570577.db2.gz YJSBFDNQLORFJR-UHFFFAOYSA-N 1 0 223.345 1.584 50 30 BDEARO C=C(C)CNC(=[NH2+])NCCc1ccc(OC)cc1 ZINC000252508102 518602339 /nfs/dbraw/zinc/60/23/39/518602339.db2.gz XCWAIYKOVYBVGQ-UHFFFAOYSA-N 1 0 247.342 1.718 50 30 BDEARO C=CCN1CC[N@@H+](CCOCC)[C@H](C)C1 ZINC000106776988 518865754 /nfs/dbraw/zinc/86/57/54/518865754.db2.gz SEFIOYYEWBCVGS-GFCCVEGCSA-N 1 0 212.337 1.215 50 30 BDEARO CNC(=[NH2+])NCc1cc(COC(C)(C)C)on1 ZINC000185946751 523670777 /nfs/dbraw/zinc/67/07/77/523670777.db2.gz YICBSSPFVLKQFR-UHFFFAOYSA-N 1 0 240.307 1.024 50 30 BDEARO CCc1ccc(CCNC(NC)=[NH+]C)cc1 ZINC000252489672 523915840 /nfs/dbraw/zinc/91/58/40/523915840.db2.gz JWEUQLBHOJWJCR-UHFFFAOYSA-N 1 0 219.332 1.586 50 30 BDEARO Cc1c(C[NH2+][C@@H](C)[C@H]2CCCO2)cc(C#N)n1C ZINC000078912195 525727394 /nfs/dbraw/zinc/72/73/94/525727394.db2.gz AXKURZMFAQQWGB-IINYFYTJSA-N 1 0 247.342 1.862 50 30 BDEARO CC[N@H+]1[C@H](C)CN(c2cnc(C#N)cn2)C[C@@H]1C ZINC000874435501 590110457 /nfs/dbraw/zinc/11/04/57/590110457.db2.gz VQOXGSJOANJCDR-PHIMTYICSA-N 1 0 245.330 1.267 50 30 BDEARO CC(=NNC(N)=[NH2+])c1cccc(C(F)(F)F)c1 ZINC000252448133 642888454 /nfs/dbraw/zinc/88/84/54/642888454.db2.gz SJMKPCZZGNVWTN-UHFFFAOYSA-N 1 0 244.220 1.912 50 30 BDEARO N#Cc1cc(C[NH2+]Cc2cccc(CO)c2)c[nH]1 ZINC000952977224 644448197 /nfs/dbraw/zinc/44/81/97/644448197.db2.gz PLTINCCBLWLFGK-UHFFFAOYSA-N 1 0 241.294 1.668 50 30 BDEARO CCNC(NCCSc1ccccc1)=[NH+]C ZINC000089914185 644572024 /nfs/dbraw/zinc/57/20/24/644572024.db2.gz ITXLZJLWIBNVGH-UHFFFAOYSA-N 1 0 237.372 1.964 50 30 BDEARO C[C@@H]1CC[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000706826716 712156538 /nfs/dbraw/zinc/15/65/38/712156538.db2.gz ZISICVGOAZJUKA-SNVBAGLBSA-N 1 0 221.325 1.686 50 30 BDEARO C=CCn1ncc(C[N@@H+](C)CC2(C)COC2)c1C ZINC000820505244 968475769 /nfs/dbraw/zinc/47/57/69/968475769.db2.gz DOXXGFIXLJQKMX-UHFFFAOYSA-N 1 0 249.358 1.846 50 30 BDEARO Cc1c(C[N@H+](C)CC2(C)COC2)cc(C#N)n1C ZINC000826771119 968678848 /nfs/dbraw/zinc/67/88/48/968678848.db2.gz ALHAJMCOLNOCOC-UHFFFAOYSA-N 1 0 247.342 1.674 50 30 BDEARO N#Cc1cccnc1O[C@H]1C[NH+]2CCC1CC2 ZINC000259375032 976169935 /nfs/dbraw/zinc/16/99/35/976169935.db2.gz GUIWPLXZOSOKFN-LBPRGKRZSA-N 1 0 229.283 1.426 50 30 BDEARO C[C@H](CC(N)=O)[N@H+](C)Cc1ccccc1C#N ZINC001506421648 988778156 /nfs/dbraw/zinc/77/81/56/988778156.db2.gz KKSUMRGCMWBXGE-SNVBAGLBSA-N 1 0 231.299 1.254 50 30 BDEARO CC#CC[C@@H](CO)[NH2+]C[C@@H]1CCSC1 ZINC000585118516 398172343 /nfs/dbraw/zinc/17/23/43/398172343.db2.gz RUAKIDQKVHBNKY-QWRGUYRKSA-N 1 0 213.346 1.103 50 30 BDEARO C=CC[NH2+]C[C@@H](O)COc1ccccc1OC ZINC000016648440 136219786 /nfs/dbraw/zinc/21/97/86/136219786.db2.gz OOXOJCLWFFQCPT-LLVKDONJSA-N 1 0 237.299 1.211 50 30 BDEARO CC[C@H](C)NC(=[NH2+])NCCc1nccs1 ZINC000194688843 136221097 /nfs/dbraw/zinc/22/10/97/136221097.db2.gz FBUQTRWFHZQJSM-QMMMGPOBSA-N 1 0 226.349 1.388 50 30 BDEARO C[NH+]=C(NCCOc1ccccc1)N1CCCC1 ZINC000072270944 343117478 /nfs/dbraw/zinc/11/74/78/343117478.db2.gz CMRNRGQKPKPTOF-UHFFFAOYSA-N 1 0 247.342 1.737 50 30 BDEARO CCCCNC(=[NH2+])NCC1(O)CCCCC1 ZINC000072272520 343127575 /nfs/dbraw/zinc/12/75/75/343127575.db2.gz DCVYRUUJXYZDFP-UHFFFAOYSA-N 1 0 227.352 1.386 50 30 BDEARO CC[C@@H]1CCCC[N@@H+]1CC(=O)NCCC#N ZINC000058368199 343699744 /nfs/dbraw/zinc/69/97/44/343699744.db2.gz GWOLBJMACWDUAP-LLVKDONJSA-N 1 0 223.320 1.281 50 30 BDEARO CN(C)C(=[NH2+])NCCCOCc1ccco1 ZINC000252509496 345536594 /nfs/dbraw/zinc/53/65/94/345536594.db2.gz YOSMLBOBYACISX-UHFFFAOYSA-N 1 0 225.292 1.063 50 30 BDEARO C#CCNC(=O)C[NH+]1CCCCCCC1 ZINC000072288397 537903524 /nfs/dbraw/zinc/90/35/24/537903524.db2.gz VEQJXZVSAZJHIG-UHFFFAOYSA-N 1 0 208.305 1.002 50 30 BDEARO C[NH+]1CCC(C#N)(NC(=O)C[C@@H]2C=CCC2)CC1 ZINC000095356893 345685886 /nfs/dbraw/zinc/68/58/86/345685886.db2.gz OPPBCMTUCNRPLZ-GFCCVEGCSA-N 1 0 247.342 1.447 50 30 BDEARO CC(C)=CCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000191150438 345992703 /nfs/dbraw/zinc/99/27/03/345992703.db2.gz IOQRGBAMTXJIEY-LLVKDONJSA-N 1 0 209.337 1.999 50 30 BDEARO CSCCCCCNC(=[NH2+])N1CCOCC1 ZINC000187051665 346552438 /nfs/dbraw/zinc/55/24/38/346552438.db2.gz NCTQGLXLVGLFSK-UHFFFAOYSA-N 1 0 245.392 1.167 50 30 BDEARO C[C@H]1CCCC[C@@H]1OCCNC(=[NH2+])NC1CC1 ZINC000195522505 347639535 /nfs/dbraw/zinc/63/95/35/347639535.db2.gz NQBZFQFYXLOXLI-JQWIXIFHSA-N 1 0 239.363 1.648 50 30 BDEARO N#CCN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000069076606 191002237 /nfs/dbraw/zinc/00/22/37/191002237.db2.gz BZQNIRYUJRHSRC-LBPRGKRZSA-N 1 0 207.321 1.460 50 30 BDEARO C#CCN(C)CCC[NH2+]Cc1cccc(C#N)c1 ZINC000392819080 350043932 /nfs/dbraw/zinc/04/39/32/350043932.db2.gz SKBRDPFZDLCCST-UHFFFAOYSA-N 1 0 241.338 1.603 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1cc(C#N)ccc1F ZINC000089939262 362969755 /nfs/dbraw/zinc/96/97/55/362969755.db2.gz QTHVWFGPVDSLSK-LLVKDONJSA-N 1 0 247.317 1.833 50 30 BDEARO C=CC[C@@H](C)[C@@H](C)[NH2+]CCS(C)(=O)=O ZINC000095421218 187838562 /nfs/dbraw/zinc/83/85/62/187838562.db2.gz NKHPRGGQSSVCAV-NXEZZACHSA-N 1 0 219.350 1.221 50 30 BDEARO C=C(C)CSC1=NN/C(=C2\C=CC=[NH+]2)O1 ZINC000009579399 188585910 /nfs/dbraw/zinc/58/59/10/188585910.db2.gz FCCRCQZJRBPTNL-HJWRWDBZSA-N 1 0 221.285 1.996 50 30 BDEARO N#Cc1cc(CN2CC[C@@H](O)C2)ccc1F ZINC000096483864 181085441 /nfs/dbraw/zinc/08/54/41/181085441.db2.gz CXODXGNSRDIBFY-LLVKDONJSA-N 1 0 220.247 1.264 50 30 BDEARO N#Cc1ccc(C[NH2+]C2CCOCC2)c(F)c1 ZINC000036319754 181107343 /nfs/dbraw/zinc/10/73/43/181107343.db2.gz NZCRXRJPERLVEG-UHFFFAOYSA-N 1 0 234.274 1.966 50 30 BDEARO N#Cc1ccc(OCC[N@H+]2CCC[C@@H](O)C2)cc1 ZINC000020941406 181127442 /nfs/dbraw/zinc/12/74/42/181127442.db2.gz GFKGYINCKKSGNT-CYBMUJFWSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1cccnc1N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000047272593 181153578 /nfs/dbraw/zinc/15/35/78/181153578.db2.gz WVPQGAVZZACZFW-CHWSQXEVSA-N 1 0 242.326 1.992 50 30 BDEARO N#Cc1cccnc1OCC1CC[NH2+]CC1 ZINC000051869875 181154308 /nfs/dbraw/zinc/15/43/08/181154308.db2.gz CIGPIHJXEJNRRS-UHFFFAOYSA-N 1 0 217.272 1.332 50 30 BDEARO CCNC(NCCOCC1CCC1)=[NH+]CC ZINC000252509096 363470751 /nfs/dbraw/zinc/47/07/51/363470751.db2.gz YCJSRYSPVFNUAH-UHFFFAOYSA-N 1 0 227.352 1.378 50 30 BDEARO C[NH+]=C(NCCSC)NCc1ccccc1 ZINC000075583176 359335304 /nfs/dbraw/zinc/33/53/04/359335304.db2.gz TUHWQJGXXFUZRP-UHFFFAOYSA-N 1 0 237.372 1.715 50 30 BDEARO CC[C@@H](C#CC[NH+]1CCCCC1)OC(C)=O ZINC000000208678 359618165 /nfs/dbraw/zinc/61/81/65/359618165.db2.gz MWQCPJDLBAQOKZ-ZDUSSCGKSA-N 1 0 223.316 1.817 50 30 BDEARO CC[NH+](CC)CC(=O)Nc1ccccc1C#N ZINC000019846681 371192365 /nfs/dbraw/zinc/19/23/65/371192365.db2.gz NSYJFUREJVXROI-UHFFFAOYSA-N 1 0 231.299 1.839 50 30 BDEARO CN(C)C(=[NH2+])NCCc1ccc(Cl)cc1 ZINC000225544804 371555122 /nfs/dbraw/zinc/55/51/22/371555122.db2.gz LQNXVAIIXYOTHO-UHFFFAOYSA-N 1 0 225.723 1.759 50 30 BDEARO Cc1c(C)n(CCC[NH+](C)C)c(N)c1C#N ZINC000004205860 372166473 /nfs/dbraw/zinc/16/64/73/372166473.db2.gz JLINRXHDECVPQI-UHFFFAOYSA-N 1 0 220.320 1.511 50 30 BDEARO CCCNC(=O)C[n+]1csc2ccccc21 ZINC000003110178 169232455 /nfs/dbraw/zinc/23/24/55/169232455.db2.gz LRXAYCVDIXVSAF-UHFFFAOYSA-O 1 0 235.332 1.715 50 30 BDEARO CCCn1c(N)[n+](CC(C)=O)c2ccccc21 ZINC000005311316 169614181 /nfs/dbraw/zinc/61/41/81/169614181.db2.gz SPZPFODBAQEKEM-UHFFFAOYSA-O 1 0 232.307 1.510 50 30 BDEARO C[C@@H]1CC(C)(C)CC[C@H]1[NH2+]CC(=O)NCC#N ZINC000097099832 384357586 /nfs/dbraw/zinc/35/75/86/384357586.db2.gz SSZSSLAZRBWZTA-GHMZBOCLSA-N 1 0 237.347 1.431 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@H]1C)N1CCC(C)CC1 ZINC000073461203 384754396 /nfs/dbraw/zinc/75/43/96/384754396.db2.gz LDEJWQDVKZDZDJ-GHMZBOCLSA-N 1 0 209.337 1.702 50 30 BDEARO C#CC[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000069382796 533108998 /nfs/dbraw/zinc/10/89/98/533108998.db2.gz YKEAZZYFIPBNGC-UHFFFAOYSA-N 1 0 244.338 1.588 50 30 BDEARO CN(c1cccc(C#N)c1)[C@@H]1CC[NH2+]C1 ZINC000086432759 385816131 /nfs/dbraw/zinc/81/61/31/385816131.db2.gz PIRIJNWQIDOGCM-GFCCVEGCSA-N 1 0 201.273 1.356 50 30 BDEARO C=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@@H]1C ZINC000001258032 386122305 /nfs/dbraw/zinc/12/23/05/386122305.db2.gz HXYOEAIXJQKOJY-AVGNSLFASA-N 1 0 210.341 1.964 50 30 BDEARO N#CCCC[NH2+]C1(C(N)=O)CCCCC1 ZINC000088545165 387365414 /nfs/dbraw/zinc/36/54/14/387365414.db2.gz WCQOTELJAVARRY-UHFFFAOYSA-N 1 0 209.293 1.068 50 30 BDEARO C=CCSCCNC(NCC)=[NH+]CC ZINC000076105396 388375837 /nfs/dbraw/zinc/37/58/37/388375837.db2.gz HUECSQLSKHCYOE-UHFFFAOYSA-N 1 0 215.366 1.481 50 30 BDEARO CCNC(NCc1ccc(OC)cc1)=[NH+]CC ZINC000058157787 388376544 /nfs/dbraw/zinc/37/65/44/388376544.db2.gz WEFAQAGEYSRVPV-UHFFFAOYSA-N 1 0 235.331 1.770 50 30 BDEARO CC(C)[N@H+](CCC(N)=O)Cc1ccc(C#N)cc1 ZINC000058397238 388382910 /nfs/dbraw/zinc/38/29/10/388382910.db2.gz PMAARSGYWDEDMB-UHFFFAOYSA-N 1 0 245.326 1.644 50 30 BDEARO CC(=NNC(N)=[NH2+])c1ccc(-n2ccnc2)cc1 ZINC000606347488 388389320 /nfs/dbraw/zinc/38/93/20/388389320.db2.gz GLNBBZRPLXMRJQ-UHFFFAOYSA-N 1 0 242.286 1.079 50 30 BDEARO C=C(Cl)C[N@H+]1CCCC[C@H]1[C@H](C)O ZINC000069738372 388425734 /nfs/dbraw/zinc/42/57/34/388425734.db2.gz DHORMPRNLNSCRW-UWVGGRQHSA-N 1 0 203.713 1.974 50 30 BDEARO Cn1cc(CN2C[C@H]([NH3+])[C@@H](C3CC3)C2)cc1C#N ZINC000091526382 388633556 /nfs/dbraw/zinc/63/35/56/388633556.db2.gz IQRHHSLGDMQXDP-KGLIPLIRSA-N 1 0 244.342 1.066 50 30 BDEARO C[N+](C)(C)CC(=O)c1ccc2c(c1)OCO2 ZINC000002418752 388696042 /nfs/dbraw/zinc/69/60/42/388696042.db2.gz FOFQQFZPLBQJPA-UHFFFAOYSA-N 1 0 222.264 1.304 50 30 BDEARO N#Cc1ccc(CN2CCC([NH3+])CC2)cc1 ZINC000020457743 388770235 /nfs/dbraw/zinc/77/02/35/388770235.db2.gz NPRFHMPSSNCLDY-UHFFFAOYSA-N 1 0 215.300 1.481 50 30 BDEARO CC(C)(/C=N/O)N[N+](=O)C(C)(C)/C=N/[O-] ZINC000225407501 398098283 /nfs/dbraw/zinc/09/82/83/398098283.db2.gz NTDNBQAJPTUGSZ-NXZHAISVSA-O 1 0 217.249 1.318 50 30 BDEARO C=CCC[C@H](CC)[NH2+][C@@H]1CCC(=O)N(C)C1 ZINC000095968255 166302090 /nfs/dbraw/zinc/30/20/90/166302090.db2.gz SBZDRJGAANYBLP-NWDGAFQWSA-N 1 0 224.348 1.942 50 30 BDEARO C=CCN(C)C(=O)c1ccc2c(c1)CC[NH2+]CC2 ZINC000262463431 166321301 /nfs/dbraw/zinc/32/13/01/166321301.db2.gz XKXKUZQLSFNVHC-UHFFFAOYSA-N 1 0 244.338 1.633 50 30 BDEARO C=CCN1CC[N@@H+](C/C(C)=C/C)CCC1=O ZINC000014984678 166355895 /nfs/dbraw/zinc/35/58/95/166355895.db2.gz XROSGCGDJZLDTF-LFYBBSHMSA-N 1 0 222.332 1.673 50 30 BDEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C)C1 ZINC000052635159 166386597 /nfs/dbraw/zinc/38/65/97/166386597.db2.gz FOBPUHLBRIKUGJ-QWRGUYRKSA-N 1 0 210.321 1.409 50 30 BDEARO C=C(C)C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000047979808 411171400 /nfs/dbraw/zinc/17/14/00/411171400.db2.gz LTQHSXXBOGJJBW-ZDUSSCGKSA-N 1 0 236.359 1.801 50 30 BDEARO CCOC(=O)C[n+]1csc2ccccc21 ZINC000002584244 170234326 /nfs/dbraw/zinc/23/43/26/170234326.db2.gz XHHMVRDFRFEWKO-UHFFFAOYSA-N 1 0 222.289 1.752 50 30 BDEARO C[NH+]1CCC(CNc2ccc(C#N)nc2)CC1 ZINC000129217411 172986632 /nfs/dbraw/zinc/98/66/32/172986632.db2.gz KHTHSSFMAGYCMW-UHFFFAOYSA-N 1 0 230.315 1.707 50 30 BDEARO C[N@@H+]1CCCN(Cc2cccc(C#N)c2)CC1 ZINC000019362317 173016318 /nfs/dbraw/zinc/01/63/18/173016318.db2.gz WCQJGGDNUFLTPA-UHFFFAOYSA-N 1 0 229.327 1.696 50 30 BDEARO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1cccc(C#N)n1)C2 ZINC000067786440 173206238 /nfs/dbraw/zinc/20/62/38/173206238.db2.gz FPEYYYCMGRQRPO-QWHCGFSZSA-N 1 0 242.326 1.626 50 30 BDEARO CO[C@H](CNC(=[NH2+])N(C)C)c1ccccc1 ZINC000170910487 174856001 /nfs/dbraw/zinc/85/60/01/174856001.db2.gz QYIDJPMNPKAISF-LLVKDONJSA-N 1 0 221.304 1.250 50 30 BDEARO C[C@H](NC(=O)[C@H]1CCC[NH2+]1)c1cccc(C#N)c1 ZINC000072542865 176813636 /nfs/dbraw/zinc/81/36/36/176813636.db2.gz GANNZYYVIAHRFI-GXFFZTMASA-N 1 0 243.310 1.487 50 30 BDEARO C[C@H]1CCC[N@H+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000105927703 177095789 /nfs/dbraw/zinc/09/57/89/177095789.db2.gz NRNMEMRVIBJUGY-SMDDNHRTSA-N 1 0 249.358 1.527 50 30 BDEARO CN(C)c1ccc(/C=[NH+]/CCCCO)cc1 ZINC000006999188 487763270 /nfs/dbraw/zinc/76/32/70/487763270.db2.gz XPTYRPAXDXMHOQ-SDNWHVSQSA-N 1 0 220.316 1.944 50 30 BDEARO C=CCN(C)C(=O)c1ccc(C[NH3+])nc1C1CC1 ZINC000328592354 518742935 /nfs/dbraw/zinc/74/29/35/518742935.db2.gz YKYJKPCTCWJJMV-UHFFFAOYSA-N 1 0 245.326 1.676 50 30 BDEARO CC(=O)O[C@@]1(C#N)[C@H](C)C[N@@H+](C)C[C@@H]1C ZINC000252638886 519757912 /nfs/dbraw/zinc/75/79/12/519757912.db2.gz YGPHKWXQVSFVPI-JZYVYDRUSA-N 1 0 210.277 1.029 50 30 BDEARO CCOC(C)(C)CNC(=[NH2+])N(C)C1CC1 ZINC000187143536 521621051 /nfs/dbraw/zinc/62/10/51/521621051.db2.gz HHEBMFZYOUCWLQ-UHFFFAOYSA-N 1 0 213.325 1.210 50 30 BDEARO CCNC(NC[C@@H](OC)c1ccccc1)=[NH+]CC ZINC000252499860 521731474 /nfs/dbraw/zinc/73/14/74/521731474.db2.gz SGYMSLAYRVQOII-CYBMUJFWSA-N 1 0 249.358 1.949 50 30 BDEARO C[C@@H]1CC[N@H+](CC(=O)NC[C@H]2CCCOC2)C1 ZINC000328598550 524498062 /nfs/dbraw/zinc/49/80/62/524498062.db2.gz MZEBGXUAZUGNTO-VXGBXAGGSA-N 1 0 240.347 1.711 50 30 BDEARO C=C(C)CSC1=NN/C(=C2/C=CC=[NH+]2)O1 ZINC000105270576 592688317 /nfs/dbraw/zinc/68/83/17/592688317.db2.gz FCCRCQZJRBPTNL-CMDGGOBGSA-N 1 0 221.285 1.996 50 30 BDEARO C=CCNC(NCc1ncccc1C)=[NH+]CC ZINC000081755543 635514599 /nfs/dbraw/zinc/51/45/99/635514599.db2.gz ZXYMGQDKRPNDLD-UHFFFAOYSA-N 1 0 232.331 1.631 50 30 BDEARO CC[C@H](C#CC[NH+]1CCCC1)OC(C)=O ZINC000016667453 642983134 /nfs/dbraw/zinc/98/31/34/642983134.db2.gz YRNXVBXBPUBIEI-GFCCVEGCSA-N 1 0 209.289 1.427 50 30 BDEARO Cn1ccc(CNC(=[NH2+])N2CCCCCC2)c1 ZINC000097015419 644861456 /nfs/dbraw/zinc/86/14/56/644861456.db2.gz LBDQYIXYCAKAGX-UHFFFAOYSA-N 1 0 234.347 1.716 50 30 BDEARO CC[C@@H](C)NC(=[NH2+])NCCc1nccs1 ZINC000194688828 136221111 /nfs/dbraw/zinc/22/11/11/136221111.db2.gz FBUQTRWFHZQJSM-MRVPVSSYSA-N 1 0 226.349 1.388 50 30 BDEARO C[C@H](O)C[N@H+](C)Cc1ccc(C#N)s1 ZINC000130787805 398272446 /nfs/dbraw/zinc/27/24/46/398272446.db2.gz JRTWQZSRWAQRQH-QMMMGPOBSA-N 1 0 210.302 1.432 50 30 BDEARO CN(C)c1cc[n+](CC(=O)c2cccs2)cc1 ZINC000004950096 342755012 /nfs/dbraw/zinc/75/50/12/342755012.db2.gz VNPQQYCUCONHPT-UHFFFAOYSA-N 1 0 247.343 1.985 50 30 BDEARO Cc1ccc(C(=O)C[N+]23CCN(CC2)CC3)cc1 ZINC000005387254 342763057 /nfs/dbraw/zinc/76/30/57/342763057.db2.gz VLUSPPVXZNKWSI-UHFFFAOYSA-N 1 0 245.346 1.324 50 30 BDEARO CC(C)(C)CCC[NH2+]CCCNC(=O)/C=N\O ZINC000012381444 342850659 /nfs/dbraw/zinc/85/06/59/342850659.db2.gz SCPAUWNZLPIFAN-GDNBJRDFSA-N 1 0 243.351 1.369 50 30 BDEARO Cc1ccc2nc(NC(N)=[NH2+])nc(C)c2c1 ZINC000013556218 342867590 /nfs/dbraw/zinc/86/75/90/342867590.db2.gz DXEIEBNCIPTQFP-UHFFFAOYSA-N 1 0 215.260 1.152 50 30 BDEARO CC(C)(C#N)CC[NH+]1CCC(CO)CC1 ZINC000083640357 398344101 /nfs/dbraw/zinc/34/41/01/398344101.db2.gz LFBMBJQTWOQLNR-UHFFFAOYSA-N 1 0 210.321 1.631 50 30 BDEARO [NH3+][C@H](CCCC/[NH+]=C/c1ccccc1)C(=O)[O-] ZINC000034215675 343266502 /nfs/dbraw/zinc/26/65/02/343266502.db2.gz COOFECBQXGJZTA-JXCQQFQQSA-N 1 0 234.299 1.688 50 30 BDEARO Cc1ccc2nc(NC(N)=[NH2+])sc2c1 ZINC000045237174 343526807 /nfs/dbraw/zinc/52/68/07/343526807.db2.gz VHNNSKOVSMHJQF-UHFFFAOYSA-N 1 0 206.274 1.510 50 30 BDEARO CC(=CCc1ccccc1)N=NC(N)=[NH2+] ZINC000033961051 345956796 /nfs/dbraw/zinc/95/67/96/345956796.db2.gz YLWFQUPOVYEUFJ-HTEJKWGNSA-N 1 0 202.261 1.349 50 30 BDEARO C/C=C/C(=O)NCC#CC[NH+]1CCCCC1 ZINC000085470563 187779773 /nfs/dbraw/zinc/77/97/73/187779773.db2.gz IMDITSDVAVJAIK-KRXBUXKQSA-N 1 0 220.316 1.168 50 30 BDEARO C=C(C)CNC(=[NH2+])NCCOCCC(C)C ZINC000071847251 187788302 /nfs/dbraw/zinc/78/83/02/187788302.db2.gz MYEMJVXTDAQMQG-UHFFFAOYSA-N 1 0 227.352 1.530 50 30 BDEARO C=CCNC(=O)C[N@@H+](C)[C@@H](C)c1ccccc1 ZINC000060558951 166365897 /nfs/dbraw/zinc/36/58/97/166365897.db2.gz WHEYSOZDSTURKF-LBPRGKRZSA-N 1 0 232.327 1.982 50 30 BDEARO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C)C1 ZINC000105936722 166381789 /nfs/dbraw/zinc/38/17/89/166381789.db2.gz FOBPUHLBRIKUGJ-WDEREUQCSA-N 1 0 210.321 1.409 50 30 BDEARO CNC(=[NH2+])N[C@@H](C)c1cc(C)sc1C ZINC000052035753 188482306 /nfs/dbraw/zinc/48/23/06/188482306.db2.gz DWMJMQPICGHRSP-ZETCQYMHSA-N 1 0 211.334 1.960 50 30 BDEARO N#C[C@H](c1ccc(Cl)cc1)N1CC[NH2+]CC1 ZINC000019398575 181066767 /nfs/dbraw/zinc/06/67/67/181066767.db2.gz MORGXQASWFOWQP-GFCCVEGCSA-N 1 0 235.718 1.810 50 30 BDEARO N#Cc1c(N)n(-c2ccccc2)nc1CCC[NH3+] ZINC000012896127 181072655 /nfs/dbraw/zinc/07/26/55/181072655.db2.gz FTLDBWAOXGZCRB-UHFFFAOYSA-N 1 0 241.298 1.217 50 30 BDEARO C=CC[C@]1(CO)CCC[N@@H+](CCCCO)C1 ZINC000091756274 188581932 /nfs/dbraw/zinc/58/19/32/188581932.db2.gz IMPXQRXGWMWQMK-ZDUSSCGKSA-N 1 0 227.348 1.410 50 30 BDEARO N#Cc1ccc(C[NH3+])c(Br)c1 ZINC000083346417 181102720 /nfs/dbraw/zinc/10/27/20/181102720.db2.gz CEZMTUWRWQVSGS-UHFFFAOYSA-N 1 0 211.062 1.779 50 30 BDEARO N#Cc1ccc(CSC2=[NH+]CCN2)cc1 ZINC000000136822 181110907 /nfs/dbraw/zinc/11/09/07/181110907.db2.gz PEXAYOLDAPYHQH-UHFFFAOYSA-N 1 0 217.297 1.751 50 30 BDEARO CNC(NC[C@H]1CCc2ccccc2C1)=[NH+]C ZINC000252495546 363448081 /nfs/dbraw/zinc/44/80/81/363448081.db2.gz OTBLWCWROLHOBT-NSHDSACASA-N 1 0 231.343 1.586 50 30 BDEARO C=C1CCC[N@@H+]([C@@H]2CCN(C3CC3)C2=O)C1 ZINC000618256121 356471274 /nfs/dbraw/zinc/47/12/74/356471274.db2.gz NRVCVPAWSOTXIA-GFCCVEGCSA-N 1 0 220.316 1.402 50 30 BDEARO CC[N+](CC)(CC=C(C)C)CC(=O)OC ZINC000001787772 358662527 /nfs/dbraw/zinc/66/25/27/358662527.db2.gz OEMRAPGLQHXNNE-UHFFFAOYSA-N 1 0 214.329 1.982 50 30 BDEARO NC(=[NH2+])NCCSc1ccc(Cl)cc1 ZINC000075572241 181322824 /nfs/dbraw/zinc/32/28/24/181322824.db2.gz KZABUMHFSQJDHG-UHFFFAOYSA-N 1 0 229.736 1.706 50 30 BDEARO [NH2+]=C(NC/C=C\c1ccccc1)N1CCOCC1 ZINC000225455325 370705757 /nfs/dbraw/zinc/70/57/57/370705757.db2.gz UAFPOIIHVKNGPU-DAXSKMNVSA-N 1 0 245.326 1.347 50 30 BDEARO C[C@@H]1CCCC[C@H]1OCCNC(=[NH2+])N(C)C ZINC000170904115 364662660 /nfs/dbraw/zinc/66/26/60/364662660.db2.gz BTNKPRZCIBGUJB-GHMZBOCLSA-N 1 0 227.352 1.458 50 30 BDEARO CCOC(=O)C(C(=O)SC)[n+]1ccccc1 ZINC000136693292 368420071 /nfs/dbraw/zinc/42/00/71/368420071.db2.gz ROZBAPCHMBGPCX-UHFFFAOYSA-O 1 0 240.304 1.584 50 30 BDEARO O=C(C[n+]1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000005894155 182032591 /nfs/dbraw/zinc/03/25/91/182032591.db2.gz ITZPMNRBYUIXLW-UHFFFAOYSA-N 1 0 244.230 1.160 50 30 BDEARO O=C(C[n+]1ccccc1)Nc1ccccc1 ZINC000001955938 182033398 /nfs/dbraw/zinc/03/33/98/182033398.db2.gz DKIZHDDUTMSZEI-UHFFFAOYSA-O 1 0 213.260 1.613 50 30 BDEARO CCCOCc1ccccc1CNC(NC)=[NH+]C ZINC000195529789 169310168 /nfs/dbraw/zinc/31/01/68/169310168.db2.gz KHFGWWSYJOKOLG-UHFFFAOYSA-N 1 0 249.358 1.908 50 30 BDEARO C=CC[C@@H](C)NC(=O)CC1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000157114824 384005626 /nfs/dbraw/zinc/00/56/26/384005626.db2.gz LASXMWHMOUSVCX-ODWCKFRGSA-N 1 0 236.359 1.988 50 30 BDEARO O/N=C(/CCN1CCOCC1)c1ccccc1 ZINC000012395624 384316718 /nfs/dbraw/zinc/31/67/18/384316718.db2.gz ZAIKTKHMAIYBHA-YPKPFQOOSA-N 1 0 234.299 1.587 50 30 BDEARO CN(CCC#N)[C@@H](CCO)c1ccccc1 ZINC000075898131 384344979 /nfs/dbraw/zinc/34/49/79/384344979.db2.gz IVOVQVSEHJSBTF-ZDUSSCGKSA-N 1 0 218.300 1.956 50 30 BDEARO CC(=O)O[C@H](C)CC#CC[NH+]1CCCCC1 ZINC000002493667 384573761 /nfs/dbraw/zinc/57/37/61/384573761.db2.gz WZOIIPDVJDPOLC-GFCCVEGCSA-N 1 0 223.316 1.817 50 30 BDEARO C[NH+](C)CCCCCCC(/C=N/O)=N/O ZINC000020215507 384599877 /nfs/dbraw/zinc/59/98/77/384599877.db2.gz YGXRUOLEYNCCJN-IXIPZQGVSA-N 1 0 215.297 1.789 50 30 BDEARO CC#CC[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000071924075 384810012 /nfs/dbraw/zinc/81/00/12/384810012.db2.gz RLOUTVLTUWRJQE-ZDUSSCGKSA-N 1 0 234.343 1.248 50 30 BDEARO C=C(C)CN1CC[N@H+](C[C@@H](C)O)[C@H](CC)C1 ZINC000072267417 384895426 /nfs/dbraw/zinc/89/54/26/384895426.db2.gz WABYGVUMEMDYQB-CHWSQXEVSA-N 1 0 226.364 1.340 50 30 BDEARO Cc1nnc(N[C@@H](C)CC[NH+](C)C)c(C#N)c1C ZINC000049560003 386776144 /nfs/dbraw/zinc/77/61/44/386776144.db2.gz ZXOFWSFFMVDBKL-VIFPVBQESA-N 1 0 247.346 1.717 50 30 BDEARO C(\CCc1ccccc1)=[NH+]/n1cnnc1 ZINC000004165767 387109938 /nfs/dbraw/zinc/10/99/38/387109938.db2.gz QHXRYVFULKMUBQ-RIYZIHGNSA-N 1 0 200.245 1.745 50 30 BDEARO C#CC[NH+]1CCC(C(=O)Nc2cc(C)[nH]n2)CC1 ZINC000089568631 387354610 /nfs/dbraw/zinc/35/46/10/387354610.db2.gz LBUCEHPVQUZAGH-UHFFFAOYSA-N 1 0 246.314 1.002 50 30 BDEARO C=Cn1cc[n+](CC(=O)c2ccc(OC)cc2)c1 ZINC000001741357 322810817 /nfs/dbraw/zinc/81/08/17/322810817.db2.gz JFCVOAHFFHNFPG-UHFFFAOYSA-N 1 0 243.286 1.768 50 30 BDEARO CCNC(NCCc1ccccn1)=[NH+]CC ZINC000097199644 387465902 /nfs/dbraw/zinc/46/59/02/387465902.db2.gz YYCQOSQEHWCDTP-UHFFFAOYSA-N 1 0 220.320 1.199 50 30 BDEARO C[O+]=NN(O)CC(=O)COc1ccccc1 ZINC000225304835 387943615 /nfs/dbraw/zinc/94/36/15/387943615.db2.gz LWTZTEZHKYRXKL-UHFFFAOYSA-N 1 0 225.224 1.050 50 30 BDEARO C[NH+](C)CC(=O)N[C@H](C#N)C1CCCCC1 ZINC000131673518 388349146 /nfs/dbraw/zinc/34/91/46/388349146.db2.gz VECYNATZARPPNR-LLVKDONJSA-N 1 0 223.320 1.137 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CCC(C)(C)C1 ZINC000195534125 388478397 /nfs/dbraw/zinc/47/83/97/388478397.db2.gz KHYQFELIPVRQBX-VHSXEESVSA-N 1 0 209.337 1.702 50 30 BDEARO N#CCC[C@H](C#N)C[N@@H+]1CC[C@@]2(CCOC2)C1 ZINC000107589212 388603842 /nfs/dbraw/zinc/60/38/42/388603842.db2.gz NSBJLKMBKBJQGB-CHWSQXEVSA-N 1 0 233.315 1.542 50 30 BDEARO C=CC[C@@H](C)[C@H](C)[NH2+]CCS(C)(=O)=O ZINC000095421220 388768839 /nfs/dbraw/zinc/76/88/39/388768839.db2.gz NKHPRGGQSSVCAV-ZJUUUORDSA-N 1 0 219.350 1.221 50 30 BDEARO CC1(CNC(=[NH2+])N2CCSCC2)CCC1 ZINC000097012316 388829949 /nfs/dbraw/zinc/82/99/49/388829949.db2.gz OMRSKXBWLSHFHY-UHFFFAOYSA-N 1 0 227.377 1.540 50 30 BDEARO CC(=O)NCC#CC[NH+](C(C)C)C(C)C ZINC000075164424 397954645 /nfs/dbraw/zinc/95/46/45/397954645.db2.gz MVNQLOHDYCPWPJ-UHFFFAOYSA-N 1 0 210.321 1.245 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000016578558 166113653 /nfs/dbraw/zinc/11/36/53/166113653.db2.gz QBIWSPOTLCNNAA-QWHCGFSZSA-N 1 0 239.359 1.508 50 30 BDEARO C#CCC[NH+]1CCC(C(=O)NCCCC)CC1 ZINC000225478174 166136232 /nfs/dbraw/zinc/13/62/32/166136232.db2.gz LYXZXMHLDZKOBJ-UHFFFAOYSA-N 1 0 236.359 1.638 50 30 BDEARO CCN(CC)C(=[NH2+])NCc1ccc(F)cc1 ZINC000225544955 169744291 /nfs/dbraw/zinc/74/42/91/169744291.db2.gz PDGASCGTBZASAW-UHFFFAOYSA-N 1 0 223.295 1.982 50 30 BDEARO C#CC[NH2+][C@H](CO)c1ccc(Cl)cc1 ZINC000097238435 166192431 /nfs/dbraw/zinc/19/24/31/166192431.db2.gz ASQMWHLTZHECME-LLVKDONJSA-N 1 0 209.676 1.596 50 30 BDEARO C=CCNC(=[NH+]CC)N1CCC(C)(C)C1 ZINC000195534124 166349184 /nfs/dbraw/zinc/34/91/84/166349184.db2.gz UKTXFMOSHVJIGX-UHFFFAOYSA-N 1 0 209.337 1.870 50 30 BDEARO C=CC[N@H+]1CCN(Cc2nccn2CC)[C@@H](C)C1 ZINC000069511743 166357079 /nfs/dbraw/zinc/35/70/79/166357079.db2.gz ZOKDKKKHAXEKNI-ZDUSSCGKSA-N 1 0 248.374 1.595 50 30 BDEARO C=CCNC(=O)[C@@H](C)N1CCc2ccccc2C1 ZINC000032797106 166381921 /nfs/dbraw/zinc/38/19/21/166381921.db2.gz MFONXAGUAAPKSN-GFCCVEGCSA-N 1 0 244.338 1.735 50 30 BDEARO C=CCNC(=O)[C@H](C)[NH+]1CCC(C)CC1 ZINC000052635680 166386974 /nfs/dbraw/zinc/38/69/74/166386974.db2.gz HAAGHJZBZLZDLL-NSHDSACASA-N 1 0 210.321 1.409 50 30 BDEARO C=CCNC(=O)[C@H](C)[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000052635498 166388780 /nfs/dbraw/zinc/38/87/80/166388780.db2.gz SOOIGJOETXGTAK-UTUOFQBUSA-N 1 0 224.348 1.655 50 30 BDEARO CC(C)[NH2+]C[C@H](O)COc1ccc(CC#N)cc1 ZINC000021981149 167115551 /nfs/dbraw/zinc/11/55/51/167115551.db2.gz VGJIPAKCLDHBAL-ZDUSSCGKSA-N 1 0 248.326 1.490 50 30 in-vitro BDEARO CN(C)/C=[NH+]/c1c(C#N)cnn1-c1ccccc1 ZINC000100250519 172352862 /nfs/dbraw/zinc/35/28/62/172352862.db2.gz GZSMAOJCHPIUAN-XNTDXEJSSA-N 1 0 239.282 1.965 50 30 BDEARO C[NH2+]C[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000071143465 173381022 /nfs/dbraw/zinc/38/10/22/173381022.db2.gz JOFMEZDHZJSFQH-GFCCVEGCSA-N 1 0 243.310 1.240 50 30 BDEARO C[C@@H](C#N)N1CCC([NH2+]C2CCCC2)CC1 ZINC000097086120 175597973 /nfs/dbraw/zinc/59/79/73/175597973.db2.gz FCSKWCJFLGNNKV-NSHDSACASA-N 1 0 221.348 1.895 50 30 BDEARO C[C@H](O)[C@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000095993813 177015475 /nfs/dbraw/zinc/01/54/75/177015475.db2.gz ZYKZEXTWTOMJBH-AAEUAGOBSA-N 1 0 230.311 1.761 50 30 BDEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CC[C@H](CO)C1 ZINC000084651516 177033551 /nfs/dbraw/zinc/03/35/51/177033551.db2.gz RDICQQJPNLRXAZ-YPMHNXCESA-N 1 0 230.311 1.933 50 30 BDEARO CCC#CC[NH+]1CCC(CCNC(C)=O)CC1 ZINC000670445204 487493902 /nfs/dbraw/zinc/49/39/02/487493902.db2.gz BSEABMFRIMAMJV-UHFFFAOYSA-N 1 0 236.359 1.638 50 30 BDEARO Cc1cc(CNC(=[NH2+])N2CCC(C)CC2)no1 ZINC000225530122 488009421 /nfs/dbraw/zinc/00/94/21/488009421.db2.gz WCGBTILIRNUXRR-UHFFFAOYSA-N 1 0 236.319 1.530 50 30 BDEARO Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1 ZINC000000020231 491083736 /nfs/dbraw/zinc/08/37/36/491083736.db2.gz IEJXVRYNEISIKR-UHFFFAOYSA-N 1 0 245.113 1.756 50 30 fda BDEARO Cc1ccccc1NC(=O)NCC#CC[NH+](C)C ZINC000075164360 518190956 /nfs/dbraw/zinc/19/09/56/518190956.db2.gz UUBBGWUQVHJFMO-UHFFFAOYSA-N 1 0 245.326 1.682 50 30 BDEARO C=C(C)CNC(=[NH2+])NCCCOc1ccccc1 ZINC000069809855 518601548 /nfs/dbraw/zinc/60/15/48/518601548.db2.gz WCLPZRLXEBHFHV-UHFFFAOYSA-N 1 0 247.342 1.936 50 30 BDEARO C=C1CC[NH+](CCCN2CCOCC2)CC1 ZINC000390833014 518663269 /nfs/dbraw/zinc/66/32/69/518663269.db2.gz APRIZQNYMRZRQT-UHFFFAOYSA-N 1 0 224.348 1.361 50 30 BDEARO CC(C)(C)NC(=[NH2+])NCCCOCC1CC1 ZINC000069705515 518704765 /nfs/dbraw/zinc/70/47/65/518704765.db2.gz AYFWZRVUGNPIRY-UHFFFAOYSA-N 1 0 227.352 1.506 50 30 BDEARO C=CC[N@+]12CCCC[C@H]1[C@H](CO)CCC2 ZINC000245310429 519121640 /nfs/dbraw/zinc/12/16/40/519121640.db2.gz JICULMBMGKWYJH-MELADBBJSA-N 1 0 210.341 1.944 50 30 BDEARO CC(C)C(Cc1cccc[n+]1[O-])=[N+](C)C ZINC000390822318 519548528 /nfs/dbraw/zinc/54/85/28/519548528.db2.gz FHYZRTXNPIVZNO-UHFFFAOYSA-N 1 0 207.297 1.232 50 30 BDEARO CCNC(NC[C@H](OC)c1ccccc1)=[NH+]CC ZINC000252499861 521731407 /nfs/dbraw/zinc/73/14/07/521731407.db2.gz SGYMSLAYRVQOII-ZDUSSCGKSA-N 1 0 249.358 1.949 50 30 BDEARO COc1ccc([NH+]=C2CCCN2CC(N)=O)cc1 ZINC000252628847 524448197 /nfs/dbraw/zinc/44/81/97/524448197.db2.gz SZJLBGJDIHWDDB-UHFFFAOYSA-N 1 0 247.298 1.306 50 30 BDEARO CSCCNC(=[NH2+])NCC1CCC1 ZINC000252496853 525366167 /nfs/dbraw/zinc/36/61/67/525366167.db2.gz PSYOSWVUOAROTN-UHFFFAOYSA-N 1 0 201.339 1.054 50 30 BDEARO N#CCCNC(=O)C[N@@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000241173092 526461062 /nfs/dbraw/zinc/46/10/62/526461062.db2.gz KFZRSLLTURWYME-OLZOCXBDSA-N 1 0 249.358 1.528 50 30 BDEARO C[N@H+](Cc1ccccc1)C1CN(C(=O)CC#N)C1 ZINC000342738540 536479572 /nfs/dbraw/zinc/47/95/72/536479572.db2.gz JKXWZFFJMDTJLB-UHFFFAOYSA-N 1 0 243.310 1.243 50 30 BDEARO C=C(C)C[N@@H+](CC)C1CCN(C(C)=O)CC1 ZINC000000277176 587551837 /nfs/dbraw/zinc/55/18/37/587551837.db2.gz VXAIIDXEZOCZHU-UHFFFAOYSA-N 1 0 224.348 1.895 50 30 BDEARO C[C@H](CC#CC[NH+]1CCCC1)OCCC#N ZINC000002932030 635399676 /nfs/dbraw/zinc/39/96/76/635399676.db2.gz UMJOGSKUTCMTIE-CYBMUJFWSA-N 1 0 220.316 1.794 50 30 BDEARO C=CCSCCNC(=[NH2+])N1CCSCC1 ZINC000095948353 635161648 /nfs/dbraw/zinc/16/16/48/635161648.db2.gz GBWDDSKGONQEAO-UHFFFAOYSA-N 1 0 245.417 1.269 50 30 BDEARO CC(=O)O[C@@H](C)C#CC[NH+]1CCCCC1 ZINC000004996576 635180885 /nfs/dbraw/zinc/18/08/85/635180885.db2.gz UTWPKXDCAABFKE-NSHDSACASA-N 1 0 209.289 1.427 50 30 BDEARO C=CCNC(=[NH2+])N(C)Cc1ccsc1 ZINC000095397572 636866353 /nfs/dbraw/zinc/86/63/53/636866353.db2.gz ADWOPYZATDYYSS-UHFFFAOYSA-N 1 0 209.318 1.681 50 30 BDEARO C[NH+]=C(NCc1ccco1)NCc1cccnc1 ZINC000097001095 644861800 /nfs/dbraw/zinc/86/18/00/644861800.db2.gz QUWGWCGALONRPL-UHFFFAOYSA-N 1 0 244.298 1.540 50 30 BDEARO Cc1cc2nc(NC(N)=[NH2+])sc2cc1C ZINC000085389187 178302151 /nfs/dbraw/zinc/30/21/51/178302151.db2.gz KCQKCUSLNFSIOH-UHFFFAOYSA-N 1 0 220.301 1.818 50 30 BDEARO CC(N)=[NH+]N(C)c1cccc(F)c1C#N ZINC000000140416 342676769 /nfs/dbraw/zinc/67/67/69/342676769.db2.gz ALUXNCUKCQZUSF-UHFFFAOYSA-N 1 0 206.224 1.635 50 30 BDEARO C#CC(C)(C)[N@@H+]1CCC(=O)[C@H]2CCC[C@H]21 ZINC000216216178 346982822 /nfs/dbraw/zinc/98/28/22/346982822.db2.gz FZSAALMSLBQPTN-WDEREUQCSA-N 1 0 205.301 1.842 50 30 BDEARO CCNC(NC[C@@H]1CCC[C@@H]1OC)=[NH+]CC ZINC000097230614 344101795 /nfs/dbraw/zinc/10/17/95/344101795.db2.gz LJHBAVIOUGANIC-QWRGUYRKSA-N 1 0 227.352 1.377 50 30 BDEARO C[NH+]1CCC(C#N)(NC(=O)C[C@H]2C=CCC2)CC1 ZINC000095356892 345686382 /nfs/dbraw/zinc/68/63/82/345686382.db2.gz OPPBCMTUCNRPLZ-LBPRGKRZSA-N 1 0 247.342 1.447 50 30 BDEARO C=CCOCCNC(=[NH2+])N1CCC[C@H](C)C1 ZINC000195556012 347640431 /nfs/dbraw/zinc/64/04/31/347640431.db2.gz LTRWGIODBIGEBP-NSHDSACASA-N 1 0 225.336 1.236 50 30 BDEARO CN(CC[NH+]1CCCCC1)c1cccc(C#N)n1 ZINC000593517946 347903715 /nfs/dbraw/zinc/90/37/15/347903715.db2.gz VRALNLVZOBASKL-UHFFFAOYSA-N 1 0 244.342 1.875 50 30 BDEARO C=CCC[C@@H](C)[NH2+][C@H]1CCC(=O)N(C)C1 ZINC000126845892 166294554 /nfs/dbraw/zinc/29/45/54/166294554.db2.gz VPKODQMAZWKQKZ-MNOVXSKESA-N 1 0 210.321 1.552 50 30 BDEARO Cc1cccc2c(C)nc(NC(N)=[NH2+])nc12 ZINC000013155067 180005936 /nfs/dbraw/zinc/00/59/36/180005936.db2.gz ZZFRROOYRMMSET-UHFFFAOYSA-N 1 0 215.260 1.152 50 30 biogenic BDEARO C#C[C@H]([NH2+]C[C@@H](O)c1ccccc1)[C@@H]1CCCO1 ZINC000390834406 350135640 /nfs/dbraw/zinc/13/56/40/350135640.db2.gz YDMRTROADGGPEA-ZNMIVQPWSA-N 1 0 245.322 1.490 50 30 BDEARO Cn1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004549901 180679633 /nfs/dbraw/zinc/67/96/33/180679633.db2.gz XCICCCOCKLIAHK-UHFFFAOYSA-N 1 0 246.246 1.104 50 30 BDEARO COc1ccc(CC(C)N=NC(N)=[NH2+])cc1 ZINC000252447264 363254755 /nfs/dbraw/zinc/25/47/55/363254755.db2.gz HXGOIRJPGDWZEO-UHFFFAOYSA-N 1 0 220.276 1.097 50 30 BDEARO N#Cc1ccc(C[NH2+][C@@H]2CCCC[C@H]2O)cc1 ZINC000037749121 181109706 /nfs/dbraw/zinc/10/97/06/181109706.db2.gz JOTPZXGDBXJJEJ-ZIAGYGMSSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1ccc(C[NH2+][C@H]2CCCC[C@H]2O)cc1 ZINC000037749122 181110190 /nfs/dbraw/zinc/11/01/90/181110190.db2.gz JOTPZXGDBXJJEJ-UONOGXRCSA-N 1 0 230.311 1.951 50 30 BDEARO N#Cc1ccc(CN2C[C@H]3C[C@@H]2C[NH2+]3)cc1 ZINC000019796118 181104684 /nfs/dbraw/zinc/10/46/84/181104684.db2.gz KJGLNJLVGKZHLI-CHWSQXEVSA-N 1 0 213.284 1.104 50 30 BDEARO N#Cc1cccc(OCC[NH+]2CCC(O)CC2)c1 ZINC000034674187 181142410 /nfs/dbraw/zinc/14/24/10/181142410.db2.gz HURBWQYOLYTZHZ-UHFFFAOYSA-N 1 0 246.310 1.394 50 30 BDEARO N#Cc1ccccc1CN1CCC[C@@H](O)C1 ZINC000020941329 181145060 /nfs/dbraw/zinc/14/50/60/181145060.db2.gz DUGBIJCQRKDHGK-CYBMUJFWSA-N 1 0 216.284 1.515 50 30 BDEARO N#Cc1ccccc1N1CCC[NH2+]CC1 ZINC000020075422 181146694 /nfs/dbraw/zinc/14/66/94/181146694.db2.gz QOYMNMBDKTWPNM-UHFFFAOYSA-N 1 0 201.273 1.358 50 30 BDEARO N#Cc1ccccc1O[C@@H]1CCC[NH2+]C1 ZINC000012359830 181150015 /nfs/dbraw/zinc/15/00/15/181150015.db2.gz IRNZLBNNIBEIFM-LLVKDONJSA-N 1 0 202.257 1.689 50 30 BDEARO C#CCN(CC(N)=O)[C@@H]1CCc2ccccc21 ZINC000040539388 359340782 /nfs/dbraw/zinc/34/07/82/359340782.db2.gz XZDYJDZRGLBSLM-CYBMUJFWSA-N 1 0 228.295 1.094 50 30 BDEARO CC(C)(C)CCC[NH2+]CCCNC(=O)/C=N/O ZINC000001946402 359550045 /nfs/dbraw/zinc/55/00/45/359550045.db2.gz SCPAUWNZLPIFAN-XNTDXEJSSA-N 1 0 243.351 1.369 50 30 BDEARO CNC(NC[C@H]1CCN(c2ccccc2)C1)=[NH+]C ZINC000065433765 361567131 /nfs/dbraw/zinc/56/71/31/361567131.db2.gz XSEHITNGZHNMBX-GFCCVEGCSA-N 1 0 246.358 1.308 50 30 BDEARO C=CCNC(=[NH2+])NCc1ccc(Cl)cc1 ZINC000065503455 361582029 /nfs/dbraw/zinc/58/20/29/361582029.db2.gz MPEJRAQGJKYCJG-UHFFFAOYSA-N 1 0 223.707 1.930 50 30 BDEARO CC[NH+]1CCN(c2ccc(C#N)cc2)CC1 ZINC000019867726 371195106 /nfs/dbraw/zinc/19/51/06/371195106.db2.gz CNSQSHZWGWNQAW-UHFFFAOYSA-N 1 0 215.300 1.700 50 30 BDEARO C[NH+](C)CC#CC[C@@H](O)C(Cl)(Cl)Cl ZINC000096027529 371382410 /nfs/dbraw/zinc/38/24/10/371382410.db2.gz XJFULSVVEBEZQN-SSDOTTSWSA-N 1 0 244.549 1.673 50 30 BDEARO C[NH+](C)CC#CC[C@H](O)C(Cl)(Cl)Cl ZINC000096027528 371382690 /nfs/dbraw/zinc/38/26/90/371382690.db2.gz XJFULSVVEBEZQN-ZETCQYMHSA-N 1 0 244.549 1.673 50 30 BDEARO C#CC[NH2+][C@@H](COC)c1ccc(OCC)cc1 ZINC000284902244 371544116 /nfs/dbraw/zinc/54/41/16/371544116.db2.gz WYUUPPMAJJTJRI-AWEZNQCLSA-N 1 0 233.311 1.996 50 30 BDEARO O=C(C[N+]12CCN(CC1)CC2)c1ccccc1 ZINC000005318633 182032065 /nfs/dbraw/zinc/03/20/65/182032065.db2.gz QTNQVHRZHVXYDC-UHFFFAOYSA-N 1 0 231.319 1.015 50 30 BDEARO O=C(C[n+]1ccsc1)c1ccccc1 ZINC000001891282 182032367 /nfs/dbraw/zinc/03/23/67/182032367.db2.gz IBDBVEYUXOTRAO-UHFFFAOYSA-N 1 0 204.274 1.919 50 30 BDEARO CC(=O)C1=C(C[n+]2ccccc2)C(C)(C)OC1=O ZINC000004409799 384345751 /nfs/dbraw/zinc/34/57/51/384345751.db2.gz GLNDGONSYPCPCO-UHFFFAOYSA-N 1 0 246.286 1.195 50 30 BDEARO C[C@@H]1CC(C)(C)CC[C@@H]1[NH2+]CC(=O)NCC#N ZINC000097099827 384357340 /nfs/dbraw/zinc/35/73/40/384357340.db2.gz SSZSSLAZRBWZTA-MNOVXSKESA-N 1 0 237.347 1.431 50 30 BDEARO O=C1c2ccccc2C(=O)C1=C1C=C[NH2+]C=C1 ZINC000100005755 384606471 /nfs/dbraw/zinc/60/64/71/384606471.db2.gz RFJVOUZINWUTIG-UHFFFAOYSA-N 1 0 223.231 1.993 50 30 BDEARO C=CC[C@H](C)[C@H](C)[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000097084412 384701086 /nfs/dbraw/zinc/70/10/86/384701086.db2.gz OYUOCBIJPCJSRR-BJDJZHNGSA-N 1 0 241.331 1.195 50 30 BDEARO C=C(C)C[N@H+]1CC[C@@H](N2CC[NH+](CC)CC2)C1 ZINC000084789307 384766951 /nfs/dbraw/zinc/76/69/51/384766951.db2.gz RPAGJRVOJHHOIR-CQSZACIVSA-N 1 0 237.391 1.274 50 30 BDEARO C#CCCCCCC[N@H+]1CC[C@H](C(N)=O)C1 ZINC000583650744 384856483 /nfs/dbraw/zinc/85/64/83/384856483.db2.gz AEAXTJFICQELNP-LBPRGKRZSA-N 1 0 222.332 1.377 50 30 BDEARO C[NH+](C)[C@@H]1CCCN(c2cccc(C#N)n2)CC1 ZINC000072143028 385026372 /nfs/dbraw/zinc/02/63/72/385026372.db2.gz WTXQQZIFSDGRSV-CYBMUJFWSA-N 1 0 244.342 1.874 50 30 BDEARO C=C(C)C[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000058283243 386296357 /nfs/dbraw/zinc/29/63/57/386296357.db2.gz CAPMXLDLKOGZMF-UHFFFAOYSA-N 1 0 210.321 1.363 50 30 BDEARO C=CCc1cc(C[NH3+])cc(OC)c1OC ZINC000047843832 386567758 /nfs/dbraw/zinc/56/77/58/386567758.db2.gz WGBZYNXLWOATMS-UHFFFAOYSA-N 1 0 207.273 1.891 50 30 BDEARO CNC(=[NH2+])N[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058404744 387425077 /nfs/dbraw/zinc/42/50/77/387425077.db2.gz AOLADZSUIRGRRV-CYBMUJFWSA-N 1 0 246.358 1.185 50 30 BDEARO C=CCNC(=[NH+]C)N1C[C@H](C)C[C@H](C)C1 ZINC000073068542 387439602 /nfs/dbraw/zinc/43/96/02/387439602.db2.gz VKJBAAIEDLQGMB-PHIMTYICSA-N 1 0 209.337 1.726 50 30 BDEARO C[N@@H+](CC#C[C@]1(C)CCCC(C)(C)O1)CCO ZINC000006668851 387596960 /nfs/dbraw/zinc/59/69/60/387596960.db2.gz UODPBRNHUPVTLY-AWEZNQCLSA-N 1 0 239.359 1.652 50 30 BDEARO CNC(=[NH2+])NCCc1ccc(C)c(OC)c1 ZINC000170638320 388092802 /nfs/dbraw/zinc/09/28/02/388092802.db2.gz QNUNBSAEXJQNHW-UHFFFAOYSA-N 1 0 221.304 1.080 50 30 BDEARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)c1ccc(C#N)cc1 ZINC000131645933 388347869 /nfs/dbraw/zinc/34/78/69/388347869.db2.gz ZNFFCOQGIYBELZ-ZWNOBZJWSA-N 1 0 243.310 1.510 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@H]1C)N1CCC(C)(C)C1 ZINC000195534127 388478644 /nfs/dbraw/zinc/47/86/44/388478644.db2.gz KHYQFELIPVRQBX-NXEZZACHSA-N 1 0 209.337 1.702 50 30 BDEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CC[C@@H](CO)C1 ZINC000245436756 388417544 /nfs/dbraw/zinc/41/75/44/388417544.db2.gz RDICQQJPNLRXAZ-DGCLKSJQSA-N 1 0 230.311 1.933 50 30 BDEARO CC[C@H]1CN(CCCC#N)CC[N@@H+]1CCOC ZINC000069840561 388427163 /nfs/dbraw/zinc/42/71/63/388427163.db2.gz KWCJJGFBTLNBDE-ZDUSSCGKSA-N 1 0 239.363 1.333 50 30 BDEARO C#CCN1CCC([NH+]2CCCCC2)CC1 ZINC000041654554 388439400 /nfs/dbraw/zinc/43/94/00/388439400.db2.gz DLCBVAMDAICYND-UHFFFAOYSA-N 1 0 206.333 1.570 50 30 BDEARO C=CC[NH2+][C@H](C)Cn1cc(Br)cn1 ZINC000130647277 388588757 /nfs/dbraw/zinc/58/87/57/388588757.db2.gz PUPGAGYALRHBOR-MRVPVSSYSA-N 1 0 244.136 1.810 50 30 BDEARO C[NH+](C)CCOc1ccc(/C=N/O)cc1 ZINC000011798995 388710056 /nfs/dbraw/zinc/71/00/56/388710056.db2.gz DEXZRCKPQVKBAU-FMIVXFBMSA-N 1 0 208.261 1.435 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])NCCC(C)C)n1 ZINC000055398955 388837452 /nfs/dbraw/zinc/83/74/52/388837452.db2.gz VQRBQKSABBCVEP-UHFFFAOYSA-N 1 0 235.335 1.675 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[N@H+]1CCC[C@H](C)C1 ZINC000035052913 166113943 /nfs/dbraw/zinc/11/39/43/166113943.db2.gz QBIWSPOTLCNNAA-STQMWFEESA-N 1 0 239.359 1.508 50 30 BDEARO C=CCCC[NH2+]C1(C(N)=O)CCCCC1 ZINC000088545646 166241555 /nfs/dbraw/zinc/24/15/55/166241555.db2.gz YZWBDXVXMVNISW-UHFFFAOYSA-N 1 0 210.321 1.730 50 30 BDEARO C=CCC[C@@H](C)[NH2+]C[C@]1(O)CCSC1 ZINC000134927029 166293083 /nfs/dbraw/zinc/29/30/83/166293083.db2.gz UMKPMUDXHLRZBP-GHMZBOCLSA-N 1 0 215.362 1.799 50 30 BDEARO C=CCC[C@H](C)[NH2+]C[C@@]1(O)CCSC1 ZINC000134927046 166299667 /nfs/dbraw/zinc/29/96/67/166299667.db2.gz UMKPMUDXHLRZBP-QWRGUYRKSA-N 1 0 215.362 1.799 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@H]1CCC(=O)N(C)C1 ZINC000126845671 166301604 /nfs/dbraw/zinc/30/16/04/166301604.db2.gz VPKODQMAZWKQKZ-QWRGUYRKSA-N 1 0 210.321 1.552 50 30 BDEARO C=CCNC(N[C@H](C)[C@H]1CCCO1)=[NH+]CC ZINC000069704404 166349637 /nfs/dbraw/zinc/34/96/37/166349637.db2.gz AMZAAGOECVBMQD-GHMZBOCLSA-N 1 0 225.336 1.295 50 30 BDEARO C=CCNC(=O)[C@@H](C)[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000105936739 166383012 /nfs/dbraw/zinc/38/30/12/166383012.db2.gz SOOIGJOETXGTAK-GRYCIOLGSA-N 1 0 224.348 1.655 50 30 BDEARO CC(C)(C)NC(=[NH2+])NCc1ccsc1 ZINC000063147168 166608481 /nfs/dbraw/zinc/60/84/81/166608481.db2.gz WIQFEYNTXHBYBL-UHFFFAOYSA-N 1 0 211.334 1.951 50 30 BDEARO CC(C)[C@@H](CNC(N)=[NH2+])c1ccccc1 ZINC000097000430 167399113 /nfs/dbraw/zinc/39/91/13/167399113.db2.gz DYDVVWUAKJMOLM-LLVKDONJSA-N 1 0 205.305 1.700 50 30 BDEARO CC1(C)CC(OC(=O)CC#N)CC(C)(C)[NH2+]1 ZINC000003668769 167889409 /nfs/dbraw/zinc/88/94/09/167889409.db2.gz KWZKVJAJEQXPED-UHFFFAOYSA-N 1 0 224.304 1.752 50 30 BDEARO CCNC(NCCc1c(C)noc1C)=[NH+]CC ZINC000097212384 170042612 /nfs/dbraw/zinc/04/26/12/170042612.db2.gz FDANSCULWWHNTC-UHFFFAOYSA-N 1 0 238.335 1.409 50 30 BDEARO CCOC(=O)C[C@@H]([NH3+])c1cccc(C#N)c1 ZINC000002582556 170230782 /nfs/dbraw/zinc/23/07/82/170230782.db2.gz RQXNTACIGAQAHX-LLVKDONJSA-N 1 0 218.256 1.511 50 30 BDEARO CCOC(=O)C[n+]1ccc2ccccc2c1 ZINC000001995071 170234729 /nfs/dbraw/zinc/23/47/29/170234729.db2.gz JKEAEDMHPXBAMV-UHFFFAOYSA-N 1 0 216.260 1.690 50 30 BDEARO CCOC(=O)[C@]1(C)O[C@]12C[C@@H](C)[N@H+](C)C[C@@H]2C ZINC000013786513 170285574 /nfs/dbraw/zinc/28/55/74/170285574.db2.gz NUSPFIPXZQKSOH-LFSVMHDDSA-N 1 0 241.331 1.437 50 30 BDEARO CCc1ccc(OCC#CC[NH2+]C)cc1 ZINC000016623245 171826826 /nfs/dbraw/zinc/82/68/26/171826826.db2.gz AWBUWTDIPJHGJC-UHFFFAOYSA-N 1 0 203.285 1.851 50 30 BDEARO C[NH+]1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000019431604 173087531 /nfs/dbraw/zinc/08/75/31/173087531.db2.gz IVSYNRMJMLDSIB-UHFFFAOYSA-N 1 0 215.300 1.306 50 30 in-vitro BDEARO CNC(NCCc1c(F)cccc1Cl)=[NH+]C ZINC000097227964 173211169 /nfs/dbraw/zinc/21/11/69/173211169.db2.gz OBPGVDZYXUDHQP-UHFFFAOYSA-N 1 0 243.713 1.816 50 30 BDEARO COCC[NH+](CCOC)Cc1ccc(C#N)cc1 ZINC000031945974 174295810 /nfs/dbraw/zinc/29/58/10/174295810.db2.gz BEPDNEYQTCAIAV-UHFFFAOYSA-N 1 0 248.326 1.653 50 30 BDEARO COCCNC(=[NH2+])NCc1ccc(C)s1 ZINC000225528890 174303850 /nfs/dbraw/zinc/30/38/50/174303850.db2.gz NTNZAOZNOIQOBQ-UHFFFAOYSA-N 1 0 227.333 1.107 50 30 BDEARO COCCNC(=[NH2+])N[C@H]1CCOc2ccccc21 ZINC000075581892 174304060 /nfs/dbraw/zinc/30/40/60/174304060.db2.gz USJLIDORIMETOO-NSHDSACASA-N 1 0 249.314 1.061 50 30 BDEARO C[C@@H]1c2cc(/C=N/CCO)[nH]c2[C@@H](C)C[N@@H+]1C ZINC000005358515 177240810 /nfs/dbraw/zinc/24/08/10/177240810.db2.gz VANJHXWVRNXXCT-GCLRIOKPSA-N 1 0 235.331 1.536 50 30 BDEARO C=C(C)C[N@H+]1CCN(CCOCC)[C@H](C)C1 ZINC000241720938 518605259 /nfs/dbraw/zinc/60/52/59/518605259.db2.gz QTNLHYZHNUOLEC-CYBMUJFWSA-N 1 0 226.364 1.605 50 30 BDEARO CCN(CC)c1ccc(CNC(NC)=[NH+]C)cn1 ZINC000252500081 520894792 /nfs/dbraw/zinc/89/47/92/520894792.db2.gz SMVRBVRIFXLHBN-UHFFFAOYSA-N 1 0 249.362 1.223 50 30 BDEARO CNC(=[NH2+])NCc1c(Cl)cccc1OC ZINC000188286854 523672533 /nfs/dbraw/zinc/67/25/33/523672533.db2.gz WAQHWNPSTZJGLM-UHFFFAOYSA-N 1 0 227.695 1.383 50 30 BDEARO CN(C)C(=[NH+]Cc1ccc(C#N)cc1)N(C)C ZINC000104165511 523968968 /nfs/dbraw/zinc/96/89/68/523968968.db2.gz AVXYUBDJYZQXCZ-UHFFFAOYSA-N 1 0 230.315 1.537 50 30 BDEARO Cc1ccc(OCCN=NC(N)=[NH2+])cc1C ZINC000242437456 525400236 /nfs/dbraw/zinc/40/02/36/525400236.db2.gz CAFPVWIPCIIPAV-UHFFFAOYSA-N 1 0 220.276 1.151 50 30 BDEARO CC(=O)O[C@H](C)C#CC[NH+]1CCCCC1 ZINC000004996577 635180155 /nfs/dbraw/zinc/18/01/55/635180155.db2.gz UTWPKXDCAABFKE-LLVKDONJSA-N 1 0 209.289 1.427 50 30 BDEARO C[C@](O)(C#CC[NH+]1CCCC1)c1ccccc1 ZINC000004996433 635181170 /nfs/dbraw/zinc/18/11/70/635181170.db2.gz VYMPRLUAIDTTBH-HNNXBMFYSA-N 1 0 229.323 1.993 50 30 BDEARO CC[C@@H](C#CC[NH+]1CCCC1)OC(C)=O ZINC000005718978 963382421 /nfs/dbraw/zinc/38/24/21/963382421.db2.gz YRNXVBXBPUBIEI-LBPRGKRZSA-N 1 0 209.289 1.427 50 30 BDEARO C[n+]1c(-c2ccc(C#N)cc2)cn2cccnc21 ZINC000012476232 259304698 /nfs/dbraw/zinc/30/46/98/259304698.db2.gz ZFCLMOWLYQOSDY-UHFFFAOYSA-N 1 0 235.270 1.697 50 30 BDEARO CCNC(NC[C@@H]1CCCS1)=[NH+]CC ZINC000097227581 398259416 /nfs/dbraw/zinc/25/94/16/398259416.db2.gz SYEYYSBHGQMMGD-VIFPVBQESA-N 1 0 215.366 1.457 50 30 BDEARO COc1ccc(C(=O)C[n+]2ccccc2)cc1 ZINC000001667111 342707516 /nfs/dbraw/zinc/70/75/16/342707516.db2.gz WPNOCYPZWVTWER-UHFFFAOYSA-N 1 0 228.271 1.866 50 30 BDEARO COCCNC(NCc1ccccc1)=[NH+]C1CC1 ZINC000072271816 343121011 /nfs/dbraw/zinc/12/10/11/343121011.db2.gz PVMWWPXOVAPBCS-UHFFFAOYSA-N 1 0 247.342 1.531 50 30 BDEARO C[N@H+](CCc1cnccn1)[C@@H]1CC[C@@H](C#N)C1 ZINC000293710239 136289585 /nfs/dbraw/zinc/28/95/85/136289585.db2.gz DSAFNPKOMSFBDT-DGCLKSJQSA-N 1 0 230.315 1.643 50 30 BDEARO CC[C@@H](C#N)Oc1cc(C[NH3+])ccc1OC ZINC000043538652 343477457 /nfs/dbraw/zinc/47/74/57/343477457.db2.gz WQYBHJWEURGHRU-JTQLQIEISA-N 1 0 220.272 1.835 50 30 BDEARO CNC(NCc1c(C)cc(C)cc1C)=[NH+]C ZINC000075581908 537928377 /nfs/dbraw/zinc/92/83/77/537928377.db2.gz JQMPNELTUQUWMR-UHFFFAOYSA-N 1 0 219.332 1.907 50 30 BDEARO N#CCCSCc1cnc(NC(N)=[NH2+])s1 ZINC000002576150 348433536 /nfs/dbraw/zinc/43/35/36/348433536.db2.gz SEZPFQMDAQAFQB-UHFFFAOYSA-N 1 0 241.345 1.595 50 30 BDEARO CC(NCC[NH+](C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100769138 191117465 /nfs/dbraw/zinc/11/74/65/191117465.db2.gz RWJBVMHMHPSGOK-FKRDJJHYSA-N 1 0 236.359 1.657 50 30 biogenic BDEARO N#Cc1ccc(C(=O)N2CCC(C[NH3+])CC2)cc1 ZINC000044513010 181098328 /nfs/dbraw/zinc/09/83/28/181098328.db2.gz REYKXBTVPPJYHO-UHFFFAOYSA-N 1 0 243.310 1.369 50 30 BDEARO N#Cc1ccc(OCCC2CC[NH2+]CC2)nc1 ZINC000098213547 181128000 /nfs/dbraw/zinc/12/80/00/181128000.db2.gz IIAHKSDBCCZPQS-UHFFFAOYSA-N 1 0 231.299 1.722 50 30 BDEARO N#Cc1ccc(O[C@@H]2CCC[NH2+]C2)cc1 ZINC000012359900 181128280 /nfs/dbraw/zinc/12/82/80/181128280.db2.gz KMBKWCFPFFJUPE-GFCCVEGCSA-N 1 0 202.257 1.689 50 30 BDEARO N#Cc1ccccc1CN1CCCC[C@H]1C(N)=O ZINC000040465850 181144941 /nfs/dbraw/zinc/14/49/41/181144941.db2.gz RMPOKWFBVZIZLV-ZDUSSCGKSA-N 1 0 243.310 1.398 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(Cl)c(Cl)c1 ZINC000000126782 181187909 /nfs/dbraw/zinc/18/79/09/181187909.db2.gz QITKCQWRUKVTKJ-YIXHJXPBSA-N 1 0 231.086 1.810 50 30 BDEARO Cc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000004829660 356362552 /nfs/dbraw/zinc/36/25/52/356362552.db2.gz DPYNBGWSDJWAME-UHFFFAOYSA-N 1 0 219.332 1.974 50 30 BDEARO CC(C)(C#N)CCC[NH+]1CCC(C(N)=O)CC1 ZINC000087608425 359920210 /nfs/dbraw/zinc/92/02/10/359920210.db2.gz VPTUMJNXJDTSRO-UHFFFAOYSA-N 1 0 237.347 1.514 50 30 BDEARO C=C(C)CNC(=[NH2+])NCC[C@@H]1CCCO1 ZINC000225546116 371554923 /nfs/dbraw/zinc/55/49/23/371554923.db2.gz JWXGFXQJTZPSLI-JTQLQIEISA-N 1 0 211.309 1.036 50 30 BDEARO Cc1csc([C@@H](C)CNC(=[NH2+])N(C)C)n1 ZINC000097375135 384177999 /nfs/dbraw/zinc/17/79/99/384177999.db2.gz MTHZGVOOLGIUIU-ZETCQYMHSA-N 1 0 226.349 1.431 50 30 BDEARO C=Cn1cc[n+](CC(=O)c2ccccc2)c1 ZINC000004603929 384512211 /nfs/dbraw/zinc/51/22/11/384512211.db2.gz GRRFEDVBOXCJCW-UHFFFAOYSA-N 1 0 213.260 1.759 50 30 BDEARO Cc1csc[n+]1CC(=O)OC(C)(C)C ZINC000253470599 384543654 /nfs/dbraw/zinc/54/36/54/384543654.db2.gz MXDYNMMWBCZVIN-UHFFFAOYSA-N 1 0 214.310 1.686 50 30 BDEARO C=CC/[NH+]=C(\SC)N1CCOCC1 ZINC000100578031 384647817 /nfs/dbraw/zinc/64/78/17/384647817.db2.gz MVNBZXVLUGIPRJ-KTKRTIGZSA-N 1 0 200.307 1.224 50 30 BDEARO CC[C@H]1CCCC[N@@H+]1CC(=O)NCCC#N ZINC000058368201 385000100 /nfs/dbraw/zinc/00/01/00/385000100.db2.gz GWOLBJMACWDUAP-NSHDSACASA-N 1 0 223.320 1.281 50 30 BDEARO CNc1c(/C=[NH+]/C)c(=O)nc2cccc(C)n21 ZINC000003170420 385106400 /nfs/dbraw/zinc/10/64/00/385106400.db2.gz OEMWHAMDRYADEG-NTUHNPAUSA-N 1 0 230.271 1.093 50 30 BDEARO C=CCn1cc(C[NH2+]CCOCC)c(C)n1 ZINC000055131721 386158603 /nfs/dbraw/zinc/15/86/03/386158603.db2.gz BUVIWNLVVZDXFE-UHFFFAOYSA-N 1 0 223.320 1.504 50 30 BDEARO C=C(C)COc1ccccc1C[NH2+][C@@H](C)C(N)=O ZINC000055284037 386159743 /nfs/dbraw/zinc/15/97/43/386159743.db2.gz KVGILFPOCQXQNT-NSHDSACASA-N 1 0 248.326 1.605 50 30 BDEARO C=CC[C@]1(CO)CCC[N@@H+](CCCOC)C1 ZINC000091645497 386302635 /nfs/dbraw/zinc/30/26/35/386302635.db2.gz MOAFODMDARJARL-ZDUSSCGKSA-N 1 0 227.348 1.674 50 30 BDEARO CCOc1cccc(CNC(NC)=[NH+]C)c1 ZINC000057887444 387421601 /nfs/dbraw/zinc/42/16/01/387421601.db2.gz KGCCNOSQZNBWIA-UHFFFAOYSA-N 1 0 221.304 1.380 50 30 BDEARO C#CCNC(=O)CN1CCC[C@@H]1c1ccsc1 ZINC000036397116 387795918 /nfs/dbraw/zinc/79/59/18/387795918.db2.gz BLRPUGUDOHGOQG-GFCCVEGCSA-N 1 0 248.351 1.634 50 30 BDEARO N#Cc1cccc(C[N@H+]2CCCC[C@H]2CO)c1 ZINC000042222057 388274417 /nfs/dbraw/zinc/27/44/17/388274417.db2.gz ZDVBADHMALWSGN-AWEZNQCLSA-N 1 0 230.311 1.905 50 30 BDEARO C=C(C)CN1CCC([NH2+]C2CCOCC2)CC1 ZINC000089914044 388371954 /nfs/dbraw/zinc/37/19/54/388371954.db2.gz QJQKTVPINSRVKU-UHFFFAOYSA-N 1 0 238.375 1.796 50 30 BDEARO Cn1cc([C@@H]2CCCN2CCC#N)cn1 ZINC000071797357 388446149 /nfs/dbraw/zinc/44/61/49/388446149.db2.gz UNTHIEDEIKRCDQ-NSHDSACASA-N 1 0 204.277 1.471 50 30 BDEARO C=C(C)C[NH+]1CCC(NC(=O)NCC)CC1 ZINC000071879661 388447638 /nfs/dbraw/zinc/44/76/38/388447638.db2.gz MCKJTMZHMNHORE-UHFFFAOYSA-N 1 0 225.336 1.346 50 30 BDEARO C#CCCOC(=O)c1cccc(C[NH+](C)C)c1 ZINC000253424882 388592473 /nfs/dbraw/zinc/59/24/73/388592473.db2.gz LPEUOULUENEYQM-UHFFFAOYSA-N 1 0 231.295 1.928 50 30 BDEARO N#C[C@H]1CC[C@@H]([N@H+]2CCNC(=O)CC2)C1 ZINC000328706518 388739672 /nfs/dbraw/zinc/73/96/72/388739672.db2.gz AJTIFKBHVTZXHN-VHSXEESVSA-N 1 0 207.277 1.341 50 30 BDEARO C#CCNC(NCC1(CC)CCC1)=[NH+]C ZINC000225510874 388727118 /nfs/dbraw/zinc/72/71/18/388727118.db2.gz SGVVPLQCIAUSCB-UHFFFAOYSA-N 1 0 207.321 1.365 50 30 BDEARO CC1(C)CC(NC(=O)CC#N)CC(C)(C)[NH2+]1 ZINC000002545786 388843656 /nfs/dbraw/zinc/84/36/56/388843656.db2.gz DYTSJZQXKPCSIP-UHFFFAOYSA-N 1 0 223.320 1.325 50 30 BDEARO [NH2+]=C(NC1CC1)NC1CC(c2ccccc2)C1 ZINC000225541500 388835766 /nfs/dbraw/zinc/83/57/66/388835766.db2.gz LTTYOYPEBLRCGS-UHFFFAOYSA-N 1 0 229.327 1.999 50 30 BDEARO N#Cc1ccc(N2CCC([NH2+]CCO)CC2)cc1 ZINC000271430837 132199232 /nfs/dbraw/zinc/19/92/32/132199232.db2.gz WIKZQBKRBCWXGY-UHFFFAOYSA-N 1 0 245.326 1.109 50 30 BDEARO CC[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000019429747 132324986 /nfs/dbraw/zinc/32/49/86/132324986.db2.gz HCUSWEOVRIUQQZ-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO N#Cc1ccc(N2CC[NH2+]CC2)cc1F ZINC000039953796 132347115 /nfs/dbraw/zinc/34/71/15/132347115.db2.gz GDWPXCGQYKBZHW-UHFFFAOYSA-N 1 0 205.236 1.107 50 30 BDEARO N#Cc1ccc(N2CCC[C@@H]([NH3+])C2=O)cc1 ZINC000070061720 132390968 /nfs/dbraw/zinc/39/09/68/132390968.db2.gz GEUQEZOZOARJDO-LLVKDONJSA-N 1 0 215.256 1.012 50 30 BDEARO Cc1cc(C)c(NC(=[NH+]N)N(C)C)cc1C ZINC000004382156 397924128 /nfs/dbraw/zinc/92/41/28/397924128.db2.gz ZMXSKRLCHPGLRC-UHFFFAOYSA-N 1 0 220.320 1.815 50 30 BDEARO C=CCSCC(=O)NC[C@@H]1CCC[N@@H+](C)C1 ZINC000067855619 398023432 /nfs/dbraw/zinc/02/34/32/398023432.db2.gz NHXWTZBSCXAMNN-NSHDSACASA-N 1 0 242.388 1.364 50 30 BDEARO C#CC(C)(C)OC[C@@H](O)C[N@H+]1CCCC[C@H]1C ZINC000035052907 166113114 /nfs/dbraw/zinc/11/31/14/166113114.db2.gz PPWHBFZZVWTMPM-OLZOCXBDSA-N 1 0 239.359 1.650 50 30 BDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCCCC1 ZINC000012421386 166213379 /nfs/dbraw/zinc/21/33/79/166213379.db2.gz OJTTYYYGLUPSRM-KBPBESRZSA-N 1 0 239.359 1.652 50 30 BDEARO C=CCCO[C@@H](C)C(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000065577228 166272498 /nfs/dbraw/zinc/27/24/98/166272498.db2.gz DPWFORJAYWJHCM-NWDGAFQWSA-N 1 0 240.347 1.036 50 30 BDEARO C=CCC[C@H](C)[NH2+][C@@H]1CCN(C(C)C)C1=O ZINC000134931439 166301779 /nfs/dbraw/zinc/30/17/79/166301779.db2.gz MEZKZUNJDONCNA-NWDGAFQWSA-N 1 0 224.348 1.940 50 30 BDEARO C=CC[NH+]1CCC(NC(=O)c2ccoc2C)CC1 ZINC000066890473 166353285 /nfs/dbraw/zinc/35/32/85/166353285.db2.gz YEYCSOYDALIOQV-UHFFFAOYSA-N 1 0 248.326 1.968 50 30 BDEARO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000229225523 166383129 /nfs/dbraw/zinc/38/31/29/166383129.db2.gz FOBPUHLBRIKUGJ-GHMZBOCLSA-N 1 0 210.321 1.409 50 30 BDEARO CCNC(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)=[NH+]CC ZINC000195540378 170042342 /nfs/dbraw/zinc/04/23/42/170042342.db2.gz FKKAHUXGKZGAKX-HZSPNIEDSA-N 1 0 243.354 1.900 50 30 BDEARO C[NH+]1CCN(CCOc2ccccc2C#N)CC1 ZINC000020653565 173083568 /nfs/dbraw/zinc/08/35/68/173083568.db2.gz PEQMHRDGNWBAQK-UHFFFAOYSA-N 1 0 245.326 1.184 50 30 BDEARO COC(=O)C[n+]1ccn2c(C)ccc2c1C ZINC000001763910 173640354 /nfs/dbraw/zinc/64/03/54/173640354.db2.gz YRWIMIPMXISSGU-UHFFFAOYSA-N 1 0 219.264 1.017 50 30 BDEARO C[C@@H](c1ccccc1)[N@H+](C)CC(=O)NCCC#N ZINC000044889332 176020860 /nfs/dbraw/zinc/02/08/60/176020860.db2.gz LDRVLAQQRQDKRJ-LBPRGKRZSA-N 1 0 245.326 1.709 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1ccc(F)cc1C#N ZINC000071889224 176266896 /nfs/dbraw/zinc/26/68/96/176266896.db2.gz QJZWBBPIXZJFGR-LLVKDONJSA-N 1 0 247.317 1.833 50 30 BDEARO C[C@@H]1C[N@H+](C)CCN1Cc1ccccc1C#N ZINC000089939297 176268076 /nfs/dbraw/zinc/26/80/76/176268076.db2.gz AVHUAKHCRTVRLT-GFCCVEGCSA-N 1 0 229.327 1.694 50 30 BDEARO C[C@H]1CN(CCOc2ccc(C#N)cc2)CC[NH2+]1 ZINC000040456370 177252665 /nfs/dbraw/zinc/25/26/65/177252665.db2.gz OCUPCDKLRYXVMU-LBPRGKRZSA-N 1 0 245.326 1.231 50 30 BDEARO C#CC[N@@H+](Cc1ccc(C#N)o1)CC1CC1 ZINC000092099465 490273710 /nfs/dbraw/zinc/27/37/10/490273710.db2.gz QCKUULYRQABVFE-UHFFFAOYSA-N 1 0 214.268 1.996 50 30 BDEARO CC(C)CCNC(=[NH2+])NC[C@H](O)c1ccccc1 ZINC000069617328 519652791 /nfs/dbraw/zinc/65/27/91/519652791.db2.gz IZNKWAUZXZWMES-ZDUSSCGKSA-N 1 0 249.358 1.670 50 30 BDEARO CCOC(=O)[C@]1(C)O[C@]12C[C@H](C)[N@H+](C)C[C@H]2C ZINC000245311351 521354088 /nfs/dbraw/zinc/35/40/88/521354088.db2.gz NUSPFIPXZQKSOH-URBCHYCLSA-N 1 0 241.331 1.437 50 30 BDEARO CNC(NCc1ccc(F)c(COC)c1)=[NH+]C ZINC000252508006 524038631 /nfs/dbraw/zinc/03/86/31/524038631.db2.gz WZUSYDMLONQAEH-UHFFFAOYSA-N 1 0 239.294 1.267 50 30 BDEARO C[C@H]1CCCC[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000021334598 538934169 /nfs/dbraw/zinc/93/41/69/538934169.db2.gz WSAPFHVLVJYOAF-LBPRGKRZSA-N 1 0 249.358 1.813 50 30 BDEARO CC(C)(C)C(=O)C[n+]1cccc(/C=N/O)c1 ZINC000001950457 342713607 /nfs/dbraw/zinc/71/36/07/342713607.db2.gz UDNYORJANBVETJ-NTUHNPAUSA-O 1 0 221.280 1.397 50 30 BDEARO COC(=O)c1scc(C#N)c1/[NH+]=C/N(C)C ZINC000004344800 342746843 /nfs/dbraw/zinc/74/68/43/342746843.db2.gz JPIDWKVOVOTHSC-WUXMJOGZSA-N 1 0 237.284 1.628 50 30 BDEARO C[C@H](Cn1cccn1)[NH2+]Cc1ccccc1C#N ZINC000042269769 361976899 /nfs/dbraw/zinc/97/68/99/361976899.db2.gz WDJMEBCCNIPHLE-GFCCVEGCSA-N 1 0 240.310 1.933 50 30 BDEARO Cc1occc1CNC(=[NH2+])NCc1ccco1 ZINC000072280362 343133535 /nfs/dbraw/zinc/13/35/35/343133535.db2.gz BIVRISMDFHFRDT-UHFFFAOYSA-N 1 0 233.271 1.786 50 30 BDEARO CNC(NC[C@@H](OC)c1ccc(F)cc1)=[NH+]C ZINC000072914094 344386667 /nfs/dbraw/zinc/38/66/67/344386667.db2.gz SJIYLCVCJQVHHR-LLVKDONJSA-N 1 0 239.294 1.308 50 30 BDEARO C#C[C@@H](CNC(=O)OCC)[NH+]1CCCCC1 ZINC000020083207 166212587 /nfs/dbraw/zinc/21/25/87/166212587.db2.gz WGRKAYOJRJUOGG-NSHDSACASA-N 1 0 224.304 1.220 50 30 BDEARO C=CCNC(=O)C[NH2+][C@H]1CC(C)(C)C[C@@H]1C ZINC000193146153 346140129 /nfs/dbraw/zinc/14/01/29/346140129.db2.gz HVKVDVOLCZNDGD-QWRGUYRKSA-N 1 0 224.348 1.703 50 30 BDEARO C=CCCC[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000097103584 166243017 /nfs/dbraw/zinc/24/30/17/166243017.db2.gz RWOBILCJWKXNDD-MNOVXSKESA-N 1 0 210.321 1.586 50 30 BDEARO CCNC(NCC1(OC)CCC1)=[NH+]CC ZINC000195555970 347640513 /nfs/dbraw/zinc/64/05/13/347640513.db2.gz RMZGQCQOBIFOSZ-UHFFFAOYSA-N 1 0 213.325 1.131 50 30 BDEARO CCOc1ccc([C@@H]2C[C@@H]2NC(NC)=[NH+]C)cc1 ZINC000195549111 347641207 /nfs/dbraw/zinc/64/12/07/347641207.db2.gz DZSUJTPBHSYQEC-STQMWFEESA-N 1 0 247.342 1.736 50 30 BDEARO CCCNC(=[NH2+])N[C@@H]1CCOc2ccccc21 ZINC000052042607 187781458 /nfs/dbraw/zinc/78/14/58/187781458.db2.gz UQPBESGNYBFLQS-LLVKDONJSA-N 1 0 233.315 1.825 50 30 BDEARO CC(C)(C)c1nc(C#N)c(N2CC[NH2+]CC2)o1 ZINC000072238622 187788661 /nfs/dbraw/zinc/78/86/61/187788661.db2.gz HSUBCLBVQLXDRR-UHFFFAOYSA-N 1 0 234.303 1.253 50 30 BDEARO CN(C)C(=[NH2+])N[C@H]1C[C@@H]1c1ccccc1 ZINC000095948315 538110726 /nfs/dbraw/zinc/11/07/26/538110726.db2.gz FJCIJBLWRJFEIN-MNOVXSKESA-N 1 0 203.289 1.419 50 30 BDEARO C[NH+]=C(NCc1ccc(C)c(OC)c1)NC1CC1 ZINC000095349748 188500256 /nfs/dbraw/zinc/50/02/56/188500256.db2.gz QKJJNYPWMQOJJX-UHFFFAOYSA-N 1 0 247.342 1.831 50 30 BDEARO C[NH+]=C(NCC1CCC1)NC1CC=CC1 ZINC000195546238 188533545 /nfs/dbraw/zinc/53/35/45/188533545.db2.gz WKKLJSRGPOTXDI-UHFFFAOYSA-N 1 0 207.321 1.670 50 30 BDEARO N#Cc1cccnc1N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000222685060 181154089 /nfs/dbraw/zinc/15/40/89/181154089.db2.gz WVPQGAVZZACZFW-STQMWFEESA-N 1 0 242.326 1.992 50 30 BDEARO NC(=[NH2+])N=NCCSc1ccccc1 ZINC000004652655 181188299 /nfs/dbraw/zinc/18/82/99/181188299.db2.gz LYIBHDAMYQOXNS-WUXMJOGZSA-N 1 0 208.290 1.248 50 30 BDEARO C=C(C)[C@@](C)(O)C#CC[NH+]1CCCCC1 ZINC000000296014 355893789 /nfs/dbraw/zinc/89/37/89/355893789.db2.gz XRXZQXGYCABDAM-ZDUSSCGKSA-N 1 0 207.317 1.803 50 30 BDEARO O=C(Cc1ccon1)NCC[N@H+]1CC=CCC1 ZINC000330045514 356163863 /nfs/dbraw/zinc/16/38/63/356163863.db2.gz DJLXOHCIOUYNSM-UHFFFAOYSA-N 1 0 235.287 1.436 50 30 BDEARO CC(=NNC(N)=[NH2+])c1cccc(C(F)(F)F)c1 ZINC000035240800 356367426 /nfs/dbraw/zinc/36/74/26/356367426.db2.gz SJMKPCZZGNVWTN-OMCISZLKSA-N 1 0 244.220 1.703 50 30 BDEARO NC(=[NH2+])Nc1ccc(N2CCCCCC2)cc1 ZINC000056895821 181322967 /nfs/dbraw/zinc/32/29/67/181322967.db2.gz RTFQJNUFWMCKSD-UHFFFAOYSA-N 1 0 232.331 1.972 50 30 BDEARO COCCNC(=[NH2+])NCc1cccc(C(C)C)c1 ZINC000225404050 370548759 /nfs/dbraw/zinc/54/87/59/370548759.db2.gz SOFUQKWRAKCCKD-UHFFFAOYSA-N 1 0 249.358 1.861 50 30 BDEARO O=C(CNC1=[NH+]CCC1)c1cccs1 ZINC000004614932 181855830 /nfs/dbraw/zinc/85/58/30/181855830.db2.gz NQIXWOFVOFNYFM-UHFFFAOYSA-N 1 0 208.286 1.713 50 30 BDEARO CCCCCCC[NH2+]CCC(=O)NC ZINC000100016230 205483164 /nfs/dbraw/zinc/48/31/64/205483164.db2.gz JPLHWFMSCHROAX-UHFFFAOYSA-N 1 0 200.326 1.683 50 30 BDEARO [NH2+]=C(NCCc1cccc(F)c1)NC1CC1 ZINC000052042094 134385414 /nfs/dbraw/zinc/38/54/14/134385414.db2.gz MIOUGOGXVVCSFY-UHFFFAOYSA-N 1 0 221.279 1.435 50 30 BDEARO CN(C)CC[NH2+]Cc1ccc(C#N)cc1 ZINC000022173795 383990286 /nfs/dbraw/zinc/99/02/86/383990286.db2.gz DWOXVBNFWCMWBV-UHFFFAOYSA-N 1 0 203.289 1.209 50 30 BDEARO C=C(C)C[N@@H+](CC)[C@@H]1CCN(C(C)C)C1=O ZINC000095442096 384003695 /nfs/dbraw/zinc/00/36/95/384003695.db2.gz LEOGQOZRQUTFBB-GFCCVEGCSA-N 1 0 224.348 1.894 50 30 BDEARO N#Cc1ccc(C[NH2+][C@H]2CCOC2)cc1F ZINC000334740333 384157928 /nfs/dbraw/zinc/15/79/28/384157928.db2.gz VTJNUZPPABRGLK-NSHDSACASA-N 1 0 220.247 1.576 50 30 BDEARO C=CCOCCOCC[C@H]1CCCC[NH2+]1 ZINC000042772089 384243154 /nfs/dbraw/zinc/24/31/54/384243154.db2.gz MEGXHGMYHLTZOF-GFCCVEGCSA-N 1 0 213.321 1.738 50 30 BDEARO CNC(=[NH2+])Nc1nc(C)c2cc(OC)ccc2n1 ZINC000013475952 384363619 /nfs/dbraw/zinc/36/36/19/384363619.db2.gz JUEQNUBCSZGNAT-UHFFFAOYSA-N 1 0 245.286 1.112 50 30 BDEARO C#CC[N@@H+](C)[C@@H](C)CNC(=O)OC(C)(C)C ZINC000084638446 384763740 /nfs/dbraw/zinc/76/37/40/384763740.db2.gz HRTHEUYJHOPYHW-JTQLQIEISA-N 1 0 226.320 1.465 50 30 BDEARO CCCCC12CN3CC(C[N@H+](C1)CC3)/C2=N\O ZINC000022945547 384780376 /nfs/dbraw/zinc/78/03/76/384780376.db2.gz PIHHORLYXRGOLW-WYMLVPIESA-N 1 0 237.347 1.254 50 30 BDEARO Cc1cc(C)nc(NC(=[NH2+])N2CCCC[C@H]2C)n1 ZINC000055490047 384887230 /nfs/dbraw/zinc/88/72/30/384887230.db2.gz YSIBJCIJRKLKCC-LLVKDONJSA-N 1 0 247.346 1.914 50 30 BDEARO [NH2+]=C(NCc1cccc(Cl)c1)NC1CC1 ZINC000052345271 385302895 /nfs/dbraw/zinc/30/28/95/385302895.db2.gz PIKUKQRWMZDOKP-UHFFFAOYSA-N 1 0 223.707 1.907 50 30 BDEARO C=C(C)CNC(=O)NCCC1CC[NH+](C)CC1 ZINC000156697652 385978977 /nfs/dbraw/zinc/97/89/77/385978977.db2.gz KXDLKAKKNBXICY-UHFFFAOYSA-N 1 0 239.363 1.594 50 30 BDEARO C=CC[NH2+]Cc1ccc(OCCO)c(OC)c1 ZINC000013730857 386485380 /nfs/dbraw/zinc/48/53/80/386485380.db2.gz GJONWZCCFXHCBV-UHFFFAOYSA-N 1 0 237.299 1.342 50 30 BDEARO C=C(C)CC[C@H](C)[NH2+]CCc1nnc(N)s1 ZINC000065426688 386643413 /nfs/dbraw/zinc/64/34/13/386643413.db2.gz UHYVRTCBEZJFKB-VIFPVBQESA-N 1 0 240.376 1.997 50 30 BDEARO CC#CC[NH+]1CCC(OC[C@H]2CCCO2)CC1 ZINC000089914012 388372630 /nfs/dbraw/zinc/37/26/30/388372630.db2.gz NNZMMNFDNJCRAN-CQSZACIVSA-N 1 0 237.343 1.670 50 30 BDEARO CCNC(NCCNCc1ccccc1)=[NH+]CC ZINC000058166011 388377016 /nfs/dbraw/zinc/37/70/16/388377016.db2.gz BQQFYEOEOFWIRM-UHFFFAOYSA-N 1 0 248.374 1.351 50 30 BDEARO C[C@@H]([NH2+]CC(C)(C)C(N)=O)c1ccc(C#N)cc1 ZINC000195558808 388484091 /nfs/dbraw/zinc/48/40/91/388484091.db2.gz XTCHXWGHCKAIAE-SNVBAGLBSA-N 1 0 245.326 1.720 50 30 BDEARO N#Cc1ccc2ncc(C[NH+]3CCCC3)n2c1 ZINC000123208774 388633346 /nfs/dbraw/zinc/63/33/46/388633346.db2.gz WILHPENYLJFXNO-UHFFFAOYSA-N 1 0 226.283 1.802 50 30 BDEARO COC[C@@H](C)[NH2+]Cc1ccc(C#N)cc1 ZINC000019904717 388751560 /nfs/dbraw/zinc/75/15/60/388751560.db2.gz WJWUYNYTPXVODQ-SNVBAGLBSA-N 1 0 204.273 1.683 50 30 BDEARO C#CC[N@@H+](C)[C@H](CC(N)=O)c1ccccc1 ZINC000280335296 388781003 /nfs/dbraw/zinc/78/10/03/388781003.db2.gz HYROYAHXRIVTIC-GFCCVEGCSA-N 1 0 216.284 1.168 50 30 BDEARO C[NH+](C)C1CCN(c2cc(C#N)ccn2)CC1 ZINC000036192387 132294966 /nfs/dbraw/zinc/29/49/66/132294966.db2.gz ISHLFCWIOJTQRJ-UHFFFAOYSA-N 1 0 230.315 1.484 50 30 BDEARO [NH2+]=C(NCCOCc1ccccc1)NC1CC1 ZINC000266991618 135363447 /nfs/dbraw/zinc/36/34/47/135363447.db2.gz UUJCUEFBZKLOLY-UHFFFAOYSA-N 1 0 233.315 1.270 50 30 BDEARO C=C(C)[C@@H]1CC[C@@](C)([NH2+]CCO)/C(=N/O)C1 ZINC000004475266 397954819 /nfs/dbraw/zinc/95/48/19/397954819.db2.gz BVVVQIVXMMNBRM-HHJBIIKPSA-N 1 0 226.320 1.533 50 30 BDEARO CC(=O)OC1(C#N)[C@H](C)C[N@@H+](C)C[C@@H]1C ZINC000025843684 397986612 /nfs/dbraw/zinc/98/66/12/397986612.db2.gz YGPHKWXQVSFVPI-SLHIUPAKSA-N 1 0 210.277 1.029 50 30 BDEARO C#CC(C)(C)OC[C@H](O)C[N@H+]1CCCC[C@H]1C ZINC000016577701 166113884 /nfs/dbraw/zinc/11/38/84/166113884.db2.gz PPWHBFZZVWTMPM-CHWSQXEVSA-N 1 0 239.359 1.650 50 30 BDEARO C(#Cc1ccccc1)C[NH2+]C[C@@H]1CCCO1 ZINC000012955357 166226099 /nfs/dbraw/zinc/22/60/99/166226099.db2.gz MYBDHXSMSSJURH-AWEZNQCLSA-N 1 0 215.296 1.807 50 30 BDEARO C=CCCOCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000097229905 166266081 /nfs/dbraw/zinc/26/60/81/166266081.db2.gz LMBTURQGCAHYRY-GFCCVEGCSA-N 1 0 239.363 1.626 50 30 BDEARO C=CC[NH+](C[C@H]1CCCO1)C[C@H]1CCCO1 ZINC000047549845 166347030 /nfs/dbraw/zinc/34/70/30/166347030.db2.gz ZNQBMHPMBIAPPG-CHWSQXEVSA-N 1 0 225.332 1.832 50 30 BDEARO C=CCNC(=[NH+]CC)N1CCC(C)CC1 ZINC000195530268 166349967 /nfs/dbraw/zinc/34/99/67/166349967.db2.gz QHGKTYDCCUCJQQ-UHFFFAOYSA-N 1 0 209.337 1.870 50 30 BDEARO C=CC[NH+]1CCC(NC(=O)c2ccco2)CC1 ZINC000096182317 166353900 /nfs/dbraw/zinc/35/39/00/166353900.db2.gz HTUAHCFDUWYDQH-UHFFFAOYSA-N 1 0 234.299 1.660 50 30 BDEARO CCOC(C[NH+]1CCC(C#N)CC1)OCC ZINC000097141140 170314895 /nfs/dbraw/zinc/31/48/95/170314895.db2.gz VKLVLXPGZXEBJI-UHFFFAOYSA-N 1 0 226.320 1.621 50 30 BDEARO CCOCCCCNC(=[NH+]C)N1CCCCC1 ZINC000095397758 170367401 /nfs/dbraw/zinc/36/74/01/170367401.db2.gz CGHZOAOEQNTDBR-UHFFFAOYSA-N 1 0 241.379 1.864 50 30 BDEARO CCc1ccc(CNC(=[NH2+])N(C)C)s1 ZINC000072272499 171789000 /nfs/dbraw/zinc/78/90/00/171789000.db2.gz KSCZNVNEQYOPHA-UHFFFAOYSA-N 1 0 211.334 1.687 50 30 BDEARO C[N@@H+]1CCCN(c2cc(C#N)ccn2)CC1 ZINC000020246537 173017966 /nfs/dbraw/zinc/01/79/66/173017966.db2.gz YUGGNRZDENOCAF-UHFFFAOYSA-N 1 0 216.288 1.095 50 30 BDEARO C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1[NH+](C)C ZINC000078895403 177211551 /nfs/dbraw/zinc/21/15/51/177211551.db2.gz PBAZQYHMPWTVOE-QWRGUYRKSA-N 1 0 235.331 1.089 50 30 BDEARO COC[C@@H](C)NC(=[NH2+])NCc1ccccc1 ZINC000195529767 488017231 /nfs/dbraw/zinc/01/72/31/488017231.db2.gz IUIMPYDCXBAUNO-SNVBAGLBSA-N 1 0 221.304 1.126 50 30 BDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCCC1 ZINC000012421406 518352330 /nfs/dbraw/zinc/35/23/30/518352330.db2.gz HPMKZAIQFDBENL-STQMWFEESA-N 1 0 225.332 1.262 50 30 BDEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCCC1 ZINC000012421407 518356559 /nfs/dbraw/zinc/35/65/59/518356559.db2.gz HPMKZAIQFDBENL-QWHCGFSZSA-N 1 0 225.332 1.262 50 30 BDEARO C=CCC[C@H](O)C[N@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588833 518728059 /nfs/dbraw/zinc/72/80/59/518728059.db2.gz RFQHJDSIHSMIEA-XBFCOCLRSA-N 1 0 239.359 1.813 50 30 BDEARO CC(C)=CCNC(=[NH2+])N1CCSCC1 ZINC000253431110 519403248 /nfs/dbraw/zinc/40/32/48/519403248.db2.gz QDEOKXCVGXVHTG-UHFFFAOYSA-N 1 0 213.350 1.316 50 30 BDEARO CC[C@@H](C)NC(=[NH2+])NCc1cnc(C)s1 ZINC000252498313 522103676 /nfs/dbraw/zinc/10/36/76/522103676.db2.gz QYFOCWCUMUOVQV-SSDOTTSWSA-N 1 0 226.349 1.654 50 30 BDEARO COC[C@@H](C)NC(=[NH2+])NCc1cccs1 ZINC000252479136 522222632 /nfs/dbraw/zinc/22/26/32/522222632.db2.gz AZVSKMFDDQOYMW-MRVPVSSYSA-N 1 0 227.333 1.187 50 30 BDEARO COCc1ccc(CNC(=[NH2+])NC2CC2)cc1 ZINC000069418614 522972952 /nfs/dbraw/zinc/97/29/52/522972952.db2.gz BIZSUPLQFHMECO-UHFFFAOYSA-N 1 0 233.315 1.400 50 30 BDEARO COc1ccc(CCNC(=[NH2+])N[C@@H]2C[C@@H]2C)cc1 ZINC000103338563 523943260 /nfs/dbraw/zinc/94/32/60/523943260.db2.gz QZOBASIIJGHBEO-GXFFZTMASA-N 1 0 247.342 1.550 50 30 BDEARO C[C@H]([NH2+]C[C@H]1CO1)[C@H]1COc2ccccc2O1 ZINC000252677903 525423250 /nfs/dbraw/zinc/42/32/50/525423250.db2.gz ASWWZSSOKRTFCQ-OUJBWJOFSA-N 1 0 235.283 1.203 50 30 biogenic BDEARO N#CCC(=O)NC1CC[NH+](CC2CCCC2)CC1 ZINC000154033665 526442243 /nfs/dbraw/zinc/44/22/43/526442243.db2.gz XBJPPSVCHDNTLG-UHFFFAOYSA-N 1 0 249.358 1.671 50 30 BDEARO [NH2+]=C(NCCc1c(F)cccc1F)NC1CC1 ZINC000252498531 526800805 /nfs/dbraw/zinc/80/08/05/526800805.db2.gz REBYDNXDLCRYLR-UHFFFAOYSA-N 1 0 239.269 1.574 50 30 BDEARO C[C@H]1CC[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000706826713 712156756 /nfs/dbraw/zinc/15/67/56/712156756.db2.gz ZISICVGOAZJUKA-JTQLQIEISA-N 1 0 221.325 1.686 50 30 BDEARO C=C(C)[C@@H]1CC=C(C[NH2+]CC(=O)N(C)C)CC1 ZINC000952873139 974058163 /nfs/dbraw/zinc/05/81/63/974058163.db2.gz GXQZHPLQBOZYHQ-CYBMUJFWSA-N 1 0 236.359 1.967 50 30 BDEARO CCC#CCN1CCC[C@]2(CC[NH2+]C2)C1 ZINC000822523040 980189626 /nfs/dbraw/zinc/18/96/26/980189626.db2.gz MOGMBAXGJCPKOO-CYBMUJFWSA-N 1 0 206.333 1.475 50 30 BDEARO CC(C)(C#N)[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000002266706 398270912 /nfs/dbraw/zinc/27/09/12/398270912.db2.gz HVBVLCXTAMNUEB-QPEQYQDCSA-N 1 0 233.227 1.826 50 30 BDEARO CCOc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000004888620 342753791 /nfs/dbraw/zinc/75/37/91/342753791.db2.gz KWAMYJYWSYRMKP-UHFFFAOYSA-N 1 0 245.286 1.040 50 30 BDEARO C[NH+]=C(NCCOc1ccccc1)NC1CC1 ZINC000072270945 343117459 /nfs/dbraw/zinc/11/74/59/343117459.db2.gz XBZVODSJNOYNOW-UHFFFAOYSA-N 1 0 233.315 1.393 50 30 BDEARO CC(C)(C)[NH2+]C[C@H](O)c1ccc(N)c(C#N)c1 ZINC000033640544 344890290 /nfs/dbraw/zinc/89/02/90/344890290.db2.gz YKKQAXQGZIBJFS-LBPRGKRZSA-N 1 0 233.315 1.562 50 30 in-vitro BDEARO CCc1ccc(C(C)=NNC(N)=[NH2+])cc1 ZINC000001233206 346434125 /nfs/dbraw/zinc/43/41/25/346434125.db2.gz QKHBRIZCDXTKKN-RIYZIHGNSA-N 1 0 204.277 1.456 50 30 BDEARO Cc1cccc(NC[C@H]2CCN(CC#N)C2)[nH+]1 ZINC000097200900 179149123 /nfs/dbraw/zinc/14/91/23/179149123.db2.gz ADIVSXSXNKBIJI-GFCCVEGCSA-N 1 0 230.315 1.647 50 30 BDEARO C#CC[NH2+][C@@H](C(C)C)[C@@H](O)c1ccccc1 ZINC000390306568 259405796 /nfs/dbraw/zinc/40/57/96/259405796.db2.gz DUPPCYAIRPLLJL-KBPBESRZSA-N 1 0 217.312 1.967 50 30 BDEARO CNC(NCc1ccc(COC(C)C)cc1)=[NH+]C ZINC000069418661 191002381 /nfs/dbraw/zinc/00/23/81/191002381.db2.gz ZBAYAJVABATYIC-UHFFFAOYSA-N 1 0 249.358 1.906 50 30 BDEARO C#C[C@H]([NH2+]C[C@@H](O)c1ccccc1)[C@H]1CCCO1 ZINC000390834405 350135654 /nfs/dbraw/zinc/13/56/54/350135654.db2.gz YDMRTROADGGPEA-RRFJBIMHSA-N 1 0 245.322 1.490 50 30 BDEARO C#CC[N@@H+](CCCOC)Cc1cccc(C)n1 ZINC000076089914 362969455 /nfs/dbraw/zinc/96/94/55/362969455.db2.gz KYARRMFHUATFLM-UHFFFAOYSA-N 1 0 232.327 1.862 50 30 BDEARO C=CCC(=O)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071748552 187788857 /nfs/dbraw/zinc/78/88/57/187788857.db2.gz SLATUMNMMFBXIA-UHFFFAOYSA-N 1 0 222.332 1.555 50 30 BDEARO N#C[C@H](c1cccc(Cl)c1)N1CC[NH2+]CC1 ZINC000019396428 181066638 /nfs/dbraw/zinc/06/66/38/181066638.db2.gz FLHZJVMVTDWPBV-GFCCVEGCSA-N 1 0 235.718 1.810 50 30 BDEARO N#Cc1cccc(NC(=O)C2CC[NH2+]CC2)c1 ZINC000019413360 181140727 /nfs/dbraw/zinc/14/07/27/181140727.db2.gz ZYEYQJCXLAZBOS-UHFFFAOYSA-N 1 0 229.283 1.496 50 30 BDEARO N#Cc1cccc(O[C@H]2CCC[NH2+]C2)c1 ZINC000012359861 181143273 /nfs/dbraw/zinc/14/32/73/181143273.db2.gz OSURJDMYHKQISX-LBPRGKRZSA-N 1 0 202.257 1.689 50 30 BDEARO N#Cc1ccnc(OCC2CC[NH2+]CC2)c1 ZINC000051869700 181157832 /nfs/dbraw/zinc/15/78/32/181157832.db2.gz XUBFRLUQYTYAQZ-UHFFFAOYSA-N 1 0 217.272 1.332 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(Br)cc1 ZINC000000240535 181188124 /nfs/dbraw/zinc/18/81/24/181188124.db2.gz ONHBRYWYNVUGHT-LFYBBSHMSA-N 1 0 241.092 1.266 50 30 BDEARO CC(=O)OC(C)(C)C#CC[NH+]1CCCC1 ZINC000000080635 355890700 /nfs/dbraw/zinc/89/07/00/355890700.db2.gz KHJHYBWFSWJBAS-UHFFFAOYSA-N 1 0 209.289 1.427 50 30 BDEARO C[C@H](Cn1cccn1)[NH2+]CCCCC#N ZINC000049578515 356489228 /nfs/dbraw/zinc/48/92/28/356489228.db2.gz CORMYOAMXQGATI-LLVKDONJSA-N 1 0 206.293 1.555 50 30 BDEARO CCCC[N@H+](C)CCNc1nccnc1C#N ZINC000072281158 168773477 /nfs/dbraw/zinc/77/34/77/168773477.db2.gz SHRICBJMLWGIFR-UHFFFAOYSA-N 1 0 233.319 1.492 50 30 BDEARO NC(=[NH2+])NN=Cc1ccc(Cl)cc1Cl ZINC000004371074 181322927 /nfs/dbraw/zinc/32/29/27/181322927.db2.gz WDPPSRUIMSQVFX-YIXHJXPBSA-N 1 0 231.086 1.601 50 30 BDEARO N=C(N)Nc1nc(-c2ccc(N)cc2)cs1 ZINC000027628454 181323038 /nfs/dbraw/zinc/32/30/38/181323038.db2.gz DNOBLWACXFIIRX-UHFFFAOYSA-N 1 0 233.300 1.297 50 30 BDEARO CNC(NC[C@H]1SCCc2ccccc21)=[NH+]C ZINC000170653820 363929818 /nfs/dbraw/zinc/92/98/18/363929818.db2.gz FALAFKXTFVCKRJ-GFCCVEGCSA-N 1 0 249.383 1.812 50 30 BDEARO CC(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000002410292 370632822 /nfs/dbraw/zinc/63/28/22/370632822.db2.gz WIXILEXMHWKVLO-UHFFFAOYSA-N 1 0 241.314 1.978 50 30 BDEARO CCN1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000029229050 371736466 /nfs/dbraw/zinc/73/64/66/371736466.db2.gz VBHBJIBDURXJRY-UHFFFAOYSA-N 1 0 246.314 1.566 50 30 BDEARO O=C(C[n+]1ccccc1)c1ccc(F)cc1 ZINC000001666160 182033303 /nfs/dbraw/zinc/03/33/03/182033303.db2.gz UMJUQNCLXJFVTN-UHFFFAOYSA-N 1 0 216.235 1.996 50 30 BDEARO O=C(C[n+]1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000003124334 182032378 /nfs/dbraw/zinc/03/23/78/182032378.db2.gz BLZGPHANQAWZOL-UHFFFAOYSA-N 1 0 243.242 1.765 50 30 BDEARO c1ccc(C[NH+]2CCN(C[C@@H]3CO3)CC2)cc1 ZINC000019276752 183398156 /nfs/dbraw/zinc/39/81/56/183398156.db2.gz BMBBIQDCHKBYNH-CQSZACIVSA-N 1 0 232.327 1.203 50 30 BDEARO CCCS(=O)(=O)OC[C@H]1CCCCC[C@@H]1[NH3+] ZINC000095469483 169333836 /nfs/dbraw/zinc/33/38/36/169333836.db2.gz UPXNEKBNTYSUBS-MNOVXSKESA-N 1 0 249.376 1.650 50 30 BDEARO C=C(C)COc1ccc(NC(=O)NCC[NH3+])cc1 ZINC000299780526 384443942 /nfs/dbraw/zinc/44/39/42/384443942.db2.gz CSHRZJOWBDWDRT-UHFFFAOYSA-N 1 0 249.314 1.722 50 30 BDEARO COC(=O)/C(=C\C=C\C=C\[NH+](C)C)C(C)=O ZINC000049635351 384554940 /nfs/dbraw/zinc/55/49/40/384554940.db2.gz VVQGSCBTXLTXFI-WTPDQDIPSA-N 1 0 223.272 1.306 50 30 BDEARO CCCCC12CN3CC(C[N@H+](C1)CC3)/C2=N/O ZINC000100822914 384656724 /nfs/dbraw/zinc/65/67/24/384656724.db2.gz PIHHORLYXRGOLW-OWBHPGMISA-N 1 0 237.347 1.254 50 30 BDEARO COCc1ccccc1CNC(=[NH2+])N(C)C ZINC000170912593 384700877 /nfs/dbraw/zinc/70/08/77/384700877.db2.gz ZPCOQWWCWNIBKZ-UHFFFAOYSA-N 1 0 221.304 1.209 50 30 BDEARO N#CCC[NH2+]CC1CCN(CCC#N)CC1 ZINC000015442159 384934240 /nfs/dbraw/zinc/93/42/40/384934240.db2.gz SCMBBBSCSNFMDM-UHFFFAOYSA-N 1 0 220.320 1.115 50 30 BDEARO C[NH+](C)[C@H]1CCCN(c2ccc(C#N)cn2)CC1 ZINC000072168723 385032989 /nfs/dbraw/zinc/03/29/89/385032989.db2.gz DKJXCJJPPUULKW-ZDUSSCGKSA-N 1 0 244.342 1.874 50 30 BDEARO C#CC[NH2+][C@H](C(C)C)[C@@H](O)c1ccccc1 ZINC000390306570 385698712 /nfs/dbraw/zinc/69/87/12/385698712.db2.gz DUPPCYAIRPLLJL-KGLIPLIRSA-N 1 0 217.312 1.967 50 30 BDEARO C=C(C)C[N@H+](CCC(=O)OC)C[C@H]1CCCO1 ZINC000071908324 387124802 /nfs/dbraw/zinc/12/48/02/387124802.db2.gz AWJHXLNBSVVHGA-GFCCVEGCSA-N 1 0 241.331 1.607 50 30 BDEARO CNC(NC[C@H](c1cccs1)N(C)C)=[NH+]C ZINC000058112188 387423513 /nfs/dbraw/zinc/42/35/13/387423513.db2.gz VDMXIQNDWMRXCB-SECBINFHSA-N 1 0 240.376 1.146 50 30 BDEARO CO[NH+]=C(C)c1ccc(N2CCOCC2)cc1 ZINC000254619487 388345116 /nfs/dbraw/zinc/34/51/16/388345116.db2.gz QCTHKLFGOWJZLW-UHFFFAOYSA-N 1 0 234.299 1.894 50 30 BDEARO Cc1cnn(CC[NH2+]Cc2ccccc2C#N)c1 ZINC000069902641 388430003 /nfs/dbraw/zinc/43/00/03/388430003.db2.gz VUAACRMJIFFLHE-UHFFFAOYSA-N 1 0 240.310 1.853 50 30 BDEARO N#Cc1ccc(C2([NH3+])CCOCC2)cc1 ZINC000521398839 388672452 /nfs/dbraw/zinc/67/24/52/388672452.db2.gz KEUQLFQUICGUKZ-UHFFFAOYSA-N 1 0 202.257 1.523 50 30 BDEARO CC(C)NC(=[NH2+])NC[C@@H]1CCCSC1 ZINC000262297009 135291223 /nfs/dbraw/zinc/29/12/23/135291223.db2.gz JFGVRUGHCYYIBB-VIFPVBQESA-N 1 0 215.366 1.442 50 30 BDEARO CC(C)[C@H](CNC(N)=[NH2+])c1cccnc1 ZINC000097013078 388829594 /nfs/dbraw/zinc/82/95/94/388829594.db2.gz XJIVQVZWHJWGFG-JTQLQIEISA-N 1 0 206.293 1.095 50 30 BDEARO N#Cc1ccccc1N1CCC[C@H]([NH3+])C1 ZINC000041030135 132349061 /nfs/dbraw/zinc/34/90/61/132349061.db2.gz ARHNNFGUPRUJAY-NSHDSACASA-N 1 0 201.273 1.486 50 30 BDEARO C#CC[NH2+][C@H](COC)c1ccc(OCC)cc1 ZINC000284902247 135546956 /nfs/dbraw/zinc/54/69/56/135546956.db2.gz WYUUPPMAJJTJRI-CQSZACIVSA-N 1 0 233.311 1.996 50 30 BDEARO C#CC1(OC[C@H](O)C[NH+](C)C)CCCCC1 ZINC000016650839 166113437 /nfs/dbraw/zinc/11/34/37/166113437.db2.gz MDBNHHSYQAVGHZ-GFCCVEGCSA-N 1 0 225.332 1.262 50 30 BDEARO C=CCCC[N@H+]1CCSC[C@H]1CC(=O)OC ZINC000089400776 166234748 /nfs/dbraw/zinc/23/47/48/166234748.db2.gz AAVYJQNHWPDFAY-LLVKDONJSA-N 1 0 243.372 1.933 50 30 BDEARO C=CC[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000044871189 166321581 /nfs/dbraw/zinc/32/15/81/166321581.db2.gz NKZWUXOLTUCZIR-NSHDSACASA-N 1 0 219.284 1.944 50 30 BDEARO C=CC[N@H+]1CCCC[C@H]1Cn1nc(C)nc1C ZINC000069600848 166355438 /nfs/dbraw/zinc/35/54/38/166355438.db2.gz NMVVNCCYWRKHBI-ZDUSSCGKSA-N 1 0 234.347 1.935 50 30 BDEARO C=CCN1CC[N@@H+](CCOCC)[C@@H](C)C1 ZINC000069840457 166355444 /nfs/dbraw/zinc/35/54/44/166355444.db2.gz SEFIOYYEWBCVGS-LBPRGKRZSA-N 1 0 212.337 1.215 50 30 BDEARO C=CCNC(=O)N[C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1 ZINC000176484303 166380415 /nfs/dbraw/zinc/38/04/15/166380415.db2.gz ZTMWNHDPAUPDKF-NXEZZACHSA-N 1 0 223.320 1.097 50 30 BDEARO C=CCNC(=O)N[C@@H]1C[C@H](C)[N@@H+](C2CC2)C1 ZINC000176484318 166380748 /nfs/dbraw/zinc/38/07/48/166380748.db2.gz ZTMWNHDPAUPDKF-VHSXEESVSA-N 1 0 223.320 1.097 50 30 BDEARO CC[NH+](CC)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000048342082 169766897 /nfs/dbraw/zinc/76/68/97/169766897.db2.gz JJGQFOOLZUXTAC-LBPRGKRZSA-N 1 0 223.320 1.137 50 30 BDEARO CC(C)Oc1ncccc1CNC(=[NH2+])NC1CC1 ZINC000052044741 167313861 /nfs/dbraw/zinc/31/38/61/167313861.db2.gz MKPBGQWOMLSZTC-UHFFFAOYSA-N 1 0 248.330 1.436 50 30 BDEARO C=CC[NH2+][C@@H]1CCCC[C@H]1[S@@](=O)CC ZINC000108480725 411144693 /nfs/dbraw/zinc/14/46/93/411144693.db2.gz XXFRUDOBXDWEJT-JTNHKYCSSA-N 1 0 215.362 1.842 50 30 BDEARO CC1=CCC[C@@H](C)[C@H]1C[NH+]1CC(O)(CC#N)C1 ZINC000191919054 168101311 /nfs/dbraw/zinc/10/13/11/168101311.db2.gz CTOJNROIDREKMJ-OLZOCXBDSA-N 1 0 234.343 1.939 50 30 BDEARO CC1CCN(C(=[NH2+])NC[C@@H]2CCC=CO2)CC1 ZINC000253392977 168169971 /nfs/dbraw/zinc/16/99/71/168169971.db2.gz OIOCPBBGDRRYDH-LBPRGKRZSA-N 1 0 237.347 1.726 50 30 BDEARO CN(C)/C=[NH+]\c1ncnc2sccc21 ZINC000005719519 172352120 /nfs/dbraw/zinc/35/21/20/172352120.db2.gz CVAJEGZODZFZIB-SDQBBNPISA-N 1 0 206.274 1.913 50 30 BDEARO C[NH+](C)CCCOc1ccc(C#N)cc1 ZINC000011951719 172444749 /nfs/dbraw/zinc/44/47/49/172444749.db2.gz XYCJVOUBTBJYTL-UHFFFAOYSA-N 1 0 204.273 1.889 50 30 BDEARO CNC(=[NH2+])NCc1ccc2cc(OC)ccc2c1 ZINC000095958191 172956885 /nfs/dbraw/zinc/95/68/85/172956885.db2.gz IUOPXIRPJDWPLU-UHFFFAOYSA-N 1 0 243.310 1.883 50 30 BDEARO C[N@@H+]1CCC[C@@H](OC(=O)c2ccc(C#N)cc2)C1 ZINC000003258325 173023110 /nfs/dbraw/zinc/02/31/10/173023110.db2.gz UBTMNZQLYVCKMU-CYBMUJFWSA-N 1 0 244.294 1.809 50 30 BDEARO C[N@@H+]1CC[C@@H]2CCN(c3cc(C#N)ccn3)[C@@H]2C1 ZINC000284892010 173133772 /nfs/dbraw/zinc/13/37/72/173133772.db2.gz HCNXPJZQDPHACW-CHWSQXEVSA-N 1 0 242.326 1.484 50 30 BDEARO CNC(NCC1(Cc2ccccc2)CC1)=[NH+]C ZINC000195544127 173210954 /nfs/dbraw/zinc/21/09/54/173210954.db2.gz DVNCGUILTHIHEO-UHFFFAOYSA-N 1 0 231.343 1.804 50 30 BDEARO C[NH2+]CC#CCOc1cc(C)cc(C)c1 ZINC000016623893 173324254 /nfs/dbraw/zinc/32/42/54/173324254.db2.gz AILFRTDPJZGYPK-UHFFFAOYSA-N 1 0 203.285 1.905 50 30 BDEARO C[NH2+]CC#CCOc1ccc(C)c(C)c1 ZINC000016623733 173324440 /nfs/dbraw/zinc/32/44/40/173324440.db2.gz OMGXDVSXRVQXHR-UHFFFAOYSA-N 1 0 203.285 1.905 50 30 BDEARO COCCNC(=[NH2+])N[C@@H]1CCOc2ccccc21 ZINC000075581891 174303524 /nfs/dbraw/zinc/30/35/24/174303524.db2.gz USJLIDORIMETOO-LLVKDONJSA-N 1 0 249.314 1.061 50 30 BDEARO COC[C@H](C)NC(=[NH2+])NCc1ccccc1 ZINC000195529768 174538719 /nfs/dbraw/zinc/53/87/19/174538719.db2.gz IUIMPYDCXBAUNO-JTQLQIEISA-N 1 0 221.304 1.126 50 30 BDEARO C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1[NH+](C)C ZINC000078895400 176242300 /nfs/dbraw/zinc/24/23/00/176242300.db2.gz PBAZQYHMPWTVOE-MNOVXSKESA-N 1 0 235.331 1.089 50 30 BDEARO Cc1c(C)n(CC[NH+](C)C)c(N)c1C#N ZINC000006658118 177556340 /nfs/dbraw/zinc/55/63/40/177556340.db2.gz SARCCKLIAHKSOQ-UHFFFAOYSA-N 1 0 206.293 1.120 50 30 BDEARO C[C@H]1CC(C)(C)CC[C@H]1[NH2+]CC(=O)NCC#N ZINC000097099835 322984738 /nfs/dbraw/zinc/98/47/38/322984738.db2.gz SSZSSLAZRBWZTA-WDEREUQCSA-N 1 0 237.347 1.431 50 30 BDEARO C=C(C)C[NH2+]CCc1nnc2n1CCCCC2 ZINC000084670843 488077997 /nfs/dbraw/zinc/07/79/97/488077997.db2.gz ARALCGMIXLZGBM-UHFFFAOYSA-N 1 0 234.347 1.713 50 30 BDEARO C[NH+]=C(N[C@@H]1C[C@@H]1C)N(C)CCOCC1CC1 ZINC000095975807 518569748 /nfs/dbraw/zinc/56/97/48/518569748.db2.gz BDHJJMWVWTXONV-CMPLNLGQSA-N 1 0 239.363 1.329 50 30 BDEARO C=CCC[C@H](CC)[NH2+]Cc1nncn1C ZINC000095967283 518721934 /nfs/dbraw/zinc/72/19/34/518721934.db2.gz OPPYXFVOSYOUFS-JTQLQIEISA-N 1 0 208.309 1.650 50 30 BDEARO CCCCNC(=[NH2+])NC[C@H](O)c1ccccc1 ZINC000069841101 520553921 /nfs/dbraw/zinc/55/39/21/520553921.db2.gz YLQDJOMDJLRLFY-LBPRGKRZSA-N 1 0 235.331 1.424 50 30 BDEARO CNC(=[NH2+])NC[C@H](c1ccc(C)cc1)N(C)C ZINC000252484220 523670723 /nfs/dbraw/zinc/67/07/23/523670723.db2.gz FRZZCKODRGZKCB-GFCCVEGCSA-N 1 0 234.347 1.132 50 30 BDEARO CN(C)C(=[NH+]CCc1ccc(F)cc1)N(C)C ZINC000252509706 523969197 /nfs/dbraw/zinc/96/91/97/523969197.db2.gz YTPJQLXDKPHIMN-UHFFFAOYSA-N 1 0 237.322 1.847 50 30 BDEARO CO[C@H]1C[NH+](Cc2ccc(C#N)cc2)C[C@@H]1OC ZINC000300088351 524008285 /nfs/dbraw/zinc/00/82/85/524008285.db2.gz DTMHAIYJMLKPLJ-KBPBESRZSA-N 1 0 246.310 1.404 50 30 BDEARO COc1ccc(NC(=[NH2+])NC[C@H](C)OC)cc1 ZINC000189389358 524379460 /nfs/dbraw/zinc/37/94/60/524379460.db2.gz KTMLHMLZGXWYQC-VIFPVBQESA-N 1 0 237.303 1.457 50 30 BDEARO CSCCNC(=[NH2+])N1CCC[C@@H](C)C1 ZINC000225545321 525366597 /nfs/dbraw/zinc/36/65/97/525366597.db2.gz JJDMODXNBTXCOL-SECBINFHSA-N 1 0 215.366 1.396 50 30 BDEARO Cc1c(C[NH2+][C@H](C)[C@@H]2CCCO2)cc(C#N)n1C ZINC000078912188 525727300 /nfs/dbraw/zinc/72/73/00/525727300.db2.gz AXKURZMFAQQWGB-YGRLFVJLSA-N 1 0 247.342 1.862 50 30 BDEARO Cc1c(C[NH2+][C@H](C)[C@H]2CCCO2)cc(C#N)n1C ZINC000078912201 525727930 /nfs/dbraw/zinc/72/79/30/525727930.db2.gz AXKURZMFAQQWGB-QMTHXVAHSA-N 1 0 247.342 1.862 50 30 BDEARO CNC(NCc1cc2ccccc2o1)=[NH+]C ZINC000075126492 537926343 /nfs/dbraw/zinc/92/63/43/537926343.db2.gz NFMJHLIBUCFISJ-UHFFFAOYSA-N 1 0 217.272 1.728 50 30 BDEARO CC(=[NH+]N1CCOCC1)c1cccc(N)c1 ZINC000254499941 642440728 /nfs/dbraw/zinc/44/07/28/642440728.db2.gz RXONAHLROKOUIM-UHFFFAOYSA-N 1 0 219.288 1.325 50 30 BDEARO