smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC#CC[NH+]1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952873806 910429221 /nfs/dbraw/zinc/42/92/21/910429221.db2.gz OPQUOOURGDEGSQ-UHFFFAOYSA-N 1 0 286.379 1.332 50 30 CDEARO C#CCN1CCC[C@H]1C(=O)Nc1ccc(CC[NH+](C)C)cc1 ZINC000584906817 930651499 /nfs/dbraw/zinc/65/14/99/930651499.db2.gz SKINBFTXJWIOMR-KRWDZBQOSA-N 1 0 299.418 1.827 50 30 CDEARO C[NH+](C)[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095947421 185038497 /nfs/dbraw/zinc/03/84/97/185038497.db2.gz GEGCYOZVTMUGTP-ZDUSSCGKSA-N 1 0 258.325 1.726 50 30 CDEARO CCO[C@@H]1C[C@@H](NC(=[NH2+])N2CCCCC2)[C@]12CCCO2 ZINC000255961387 342440735 /nfs/dbraw/zinc/44/07/35/342440735.db2.gz UMLXDOJPLFEBLC-UMVBOHGHSA-N 1 0 281.400 1.514 50 30 CDEARO Cc1[nH]c(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)cc1C#N ZINC000584890758 349349672 /nfs/dbraw/zinc/34/96/72/349349672.db2.gz YNBOHLAGDIEQCI-HOTGVXAUSA-N 1 0 288.395 1.226 50 30 CDEARO Cc1cccc(S(=O)(=O)NC[C@H]2CCC[NH2+]C2)c1C#N ZINC000195555201 358557462 /nfs/dbraw/zinc/55/74/62/358557462.db2.gz LLHBYSXRTMRKSU-LBPRGKRZSA-N 1 0 293.392 1.145 50 30 CDEARO C=C[C@@H](C)[C@H](NC(=O)c1ccn2c[nH+]cc2c1)C(=O)OC ZINC000095459601 358902756 /nfs/dbraw/zinc/90/27/56/358902756.db2.gz DFEPIHCNORDRDP-MFKMUULPSA-N 1 0 287.319 1.428 50 30 CDEARO CC[C@H]1C[N@H+](CCCCC#N)CCN1CCOC ZINC000089949226 366979876 /nfs/dbraw/zinc/97/98/76/366979876.db2.gz RIKFPISMYACIEM-AWEZNQCLSA-N 1 0 253.390 1.723 50 30 CDEARO C[C@H](C(=O)N[C@H](C#N)[C@H]1CCOC1)[NH+]1CCCCCC1 ZINC000252511581 367676361 /nfs/dbraw/zinc/67/63/61/367676361.db2.gz IGGOLRVNHKYKKW-HZSPNIEDSA-N 1 0 279.384 1.296 50 30 CDEARO C=CCc1ccc(O[C@@H]2CN[C@H](C(=O)OC)C2)c(OC)c1 ZINC000042783149 372976391 /nfs/dbraw/zinc/97/63/91/372976391.db2.gz IQGZAKWGQTWGFO-STQMWFEESA-N 1 0 291.347 1.706 50 30 CDEARO CC/[NH+]=C1/Cn2c(nc3ccccc3c2=O)CN1CC ZINC000097994590 374155659 /nfs/dbraw/zinc/15/56/59/374155659.db2.gz NBVGOYZAMXYUCS-SSZFMOIBSA-N 1 0 270.336 1.650 50 30 CDEARO CCN(CC)[C@@H](CNC(NC)=[NH+]C)c1ccsc1 ZINC000097199642 375153194 /nfs/dbraw/zinc/15/31/94/375153194.db2.gz LZLKZOBOWDDLAC-LBPRGKRZSA-N 1 0 268.430 1.926 50 30 CDEARO O=C(C[n+]1ccccc1)c1ccc2c(c1)CC(=O)N2 ZINC000096319609 256792452 /nfs/dbraw/zinc/79/24/52/256792452.db2.gz BEEBFRKSRLBWQS-UHFFFAOYSA-O 1 0 253.281 1.352 50 30 CDEARO CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H]1NCC#N ZINC000191911723 391977467 /nfs/dbraw/zinc/97/74/67/391977467.db2.gz RGGGJYFVOVPJBQ-QWRGUYRKSA-N 1 0 253.346 1.793 50 30 CDEARO C[N+](=O)Cc1ccc(I)o1 ZINC000005322500 170085635 /nfs/dbraw/zinc/08/56/35/170085635.db2.gz GGZLBNHUJPUUFY-YWEYNIOJSA-N 1 0 251.023 1.443 50 30 CDEARO CC[NH+]1CCN([C@H](C)CNc2oc(C)nc2C#N)CC1 ZINC000072238467 176347225 /nfs/dbraw/zinc/34/72/25/176347225.db2.gz ISLLTVPSKHJTCF-LLVKDONJSA-N 1 0 277.372 1.293 50 30 CDEARO C=CCC[C@@H](O)C[N@@H+]1CCCN(c2nccs2)CC1 ZINC000096473579 527454781 /nfs/dbraw/zinc/45/47/81/527454781.db2.gz WSSIMGVUDRCUFZ-CYBMUJFWSA-N 1 0 281.425 1.982 50 30 CDEARO [NH2+]=C(NC[C@@H]1CCc2ccccc21)N1CCOCC1 ZINC000178574305 679153028 /nfs/dbraw/zinc/15/30/28/679153028.db2.gz VFZPMHFLRRRVQN-ZDUSSCGKSA-N 1 0 259.353 1.363 50 30 CDEARO N#Cc1cnc(N2CC[NH2+][C@H](c3cn[nH]c3)C2)c(Cl)c1 ZINC000952876865 910434782 /nfs/dbraw/zinc/43/47/82/910434782.db2.gz GUUIQNWGRLZLKD-LBPRGKRZSA-N 1 0 288.742 1.481 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@@H]2CCC[N@@H+](C)C2)N=N1 ZINC000952883665 910455940 /nfs/dbraw/zinc/45/59/40/910455940.db2.gz WJZLSGMYKZSNAM-ZDUSSCGKSA-N 1 0 276.384 1.800 50 30 CDEARO C=CCC[C@@H](O)C[N@H+]1CCCN(C(=O)C(C)C)CC1 ZINC000095966204 185045147 /nfs/dbraw/zinc/04/51/47/185045147.db2.gz QKWQFLPJWQJKAJ-CQSZACIVSA-N 1 0 268.401 1.504 50 30 CDEARO CCc1cccc(NC(=O)C[NH+]=C(N(C)C)N(C)C)c1 ZINC000097001362 185150896 /nfs/dbraw/zinc/15/08/96/185150896.db2.gz DRBXFCWLGDGYAT-UHFFFAOYSA-N 1 0 276.384 1.667 50 30 CDEARO C[C@@H]1C[N@@H+](CCO[C@H]2CCCCO2)C[C@H](C)N1CC#N ZINC000585116107 362044116 /nfs/dbraw/zinc/04/41/16/362044116.db2.gz HLKQHQMGANGQMW-ZNMIVQPWSA-N 1 0 281.400 1.448 50 30 CDEARO CC(C)[NH+](CC#CCNC(=O)c1ccncc1)C(C)C ZINC000085470540 179075469 /nfs/dbraw/zinc/07/54/69/179075469.db2.gz CSWYJHKOVLENRU-UHFFFAOYSA-N 1 0 273.380 1.934 50 30 CDEARO CC(C)[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104527240 186009075 /nfs/dbraw/zinc/00/90/75/186009075.db2.gz WBQKFXNHVZDIDZ-GOSISDBHSA-N 1 0 286.419 1.815 50 30 CDEARO C=CC[C@]1(CO)CCC[N@@H+](C2CCN(C(C)=O)CC2)C1 ZINC000091594981 180201370 /nfs/dbraw/zinc/20/13/70/180201370.db2.gz BBWIXXBQHZWPGO-INIZCTEOSA-N 1 0 280.412 1.648 50 30 CDEARO Cn1c(N)[n+](CC(=O)c2ccccc2)c2ccccc21 ZINC000000085627 355885341 /nfs/dbraw/zinc/88/53/41/355885341.db2.gz GCNZGZROTNFCTM-UHFFFAOYSA-O 1 0 266.324 1.931 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(c2ccc(C#N)cc2)[C@H](C)C1 ZINC000248661942 359130817 /nfs/dbraw/zinc/13/08/17/359130817.db2.gz GBIGFIJIPXXAKB-OLZOCXBDSA-N 1 0 259.353 1.450 50 30 CDEARO CN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1 ZINC000026883218 359469679 /nfs/dbraw/zinc/46/96/79/359469679.db2.gz XRGQLKRZSOXEJX-UHFFFAOYSA-N 1 0 259.353 1.905 50 30 CDEARO N#Cc1ccc(OC[C@H](O)C[NH2+][C@@H]2CCC[C@@H]2C#N)cc1 ZINC000253428029 373734811 /nfs/dbraw/zinc/73/48/11/373734811.db2.gz HPCIOFDFCXCDLQ-IIAWOOMASA-N 1 0 285.347 1.580 50 30 CDEARO N#Cc1cccc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000019787817 374088669 /nfs/dbraw/zinc/08/86/69/374088669.db2.gz CSNSTMPNLKLNON-HNNXBMFYSA-N 1 0 269.348 1.869 50 30 CDEARO N#Cc1ccc(NC(=O)N2CCO[C@@H](CC[NH3+])C2)c(F)c1 ZINC000299796858 412998338 /nfs/dbraw/zinc/99/83/38/412998338.db2.gz PWZOLVJSROYXME-NSHDSACASA-N 1 0 292.314 1.279 50 30 CDEARO Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000089091640 391692709 /nfs/dbraw/zinc/69/27/09/391692709.db2.gz UALXBOOGQHUKGK-CHWSQXEVSA-N 1 0 293.392 1.272 50 30 CDEARO CC(=O)Nc1cccc(NC(=O)C[n+]2ccc(C)cc2)c1 ZINC000006931015 170256320 /nfs/dbraw/zinc/25/63/20/170256320.db2.gz JELMPJSGIAQICJ-UHFFFAOYSA-O 1 0 284.339 1.880 50 30 CDEARO CCN(CC[NH+]1CCCC1)C(=O)c1ccc(C#N)nc1 ZINC000071747177 176258812 /nfs/dbraw/zinc/25/88/12/176258812.db2.gz FPHXHHUPGFUPRC-UHFFFAOYSA-N 1 0 272.352 1.511 50 30 CDEARO C[C@@H]1C[N@H+](C)CCN1c1ccc(Cl)c(C#N)n1 ZINC000096453676 274333746 /nfs/dbraw/zinc/33/37/46/274333746.db2.gz WFXUVOFLDFVDPM-SECBINFHSA-N 1 0 250.733 1.747 50 30 CDEARO CS(=O)(=O)O[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000083291406 327147916 /nfs/dbraw/zinc/14/79/16/327147916.db2.gz NZIDTDIDEPGKHB-GFCCVEGCSA-N 1 0 255.339 1.237 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)C2CCOCC2)CC1 ZINC000952991781 679786660 /nfs/dbraw/zinc/78/66/60/679786660.db2.gz VPIRVDFMCJUQFE-UHFFFAOYSA-N 1 0 292.423 1.655 50 30 CDEARO CC[N@@H+]1CCCC[C@@H]1CNc1ncc(C#N)cc1N ZINC000585092575 930923702 /nfs/dbraw/zinc/92/37/02/930923702.db2.gz FPTMUHCBVIERFT-GFCCVEGCSA-N 1 0 259.357 1.822 50 30 CDEARO C[N@H+](CCCOc1ccccc1)CC(=O)NCCC#N ZINC000032913826 260145992 /nfs/dbraw/zinc/14/59/92/260145992.db2.gz FOPPPORKIRKHCP-UHFFFAOYSA-N 1 0 275.352 1.417 50 30 CDEARO CC[C@H](c1ccccc1)N1CCN(C(=[NH2+])NC)CC1 ZINC000097021789 185154255 /nfs/dbraw/zinc/15/42/55/185154255.db2.gz SPRFFHXDOGWQAX-CQSZACIVSA-N 1 0 260.385 1.700 50 30 CDEARO [NH2+]=C(NC[C@@H]1CCOc2ccccc21)N1CCSCC1 ZINC000097227336 185568357 /nfs/dbraw/zinc/56/83/57/185568357.db2.gz FRDJTCKCZXRYFS-LBPRGKRZSA-N 1 0 291.420 1.916 50 30 CDEARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cccc(C#N)c1 ZINC000019512510 366119394 /nfs/dbraw/zinc/11/93/94/366119394.db2.gz VEUMFEPVHMKXAV-AWEZNQCLSA-N 1 0 257.337 1.772 50 30 CDEARO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)cc1 ZINC000034490490 363400792 /nfs/dbraw/zinc/40/07/92/363400792.db2.gz FMKNICJNXMDVII-ZDUSSCGKSA-N 1 0 278.377 1.347 50 30 CDEARO COc1cccc(NC2=NC3(CCCCC3)NC(=[NH2+])N2)c1 ZINC000000472779 355913586 /nfs/dbraw/zinc/91/35/86/355913586.db2.gz FKLHIDWHBMAEEJ-UHFFFAOYSA-N 1 0 287.367 1.851 50 30 CDEARO NC(=O)c1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001666165 355945518 /nfs/dbraw/zinc/94/55/18/355945518.db2.gz OFHABFYLAKYNJY-UHFFFAOYSA-O 1 0 259.260 1.095 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCCCC1 ZINC000023219998 356633980 /nfs/dbraw/zinc/63/39/80/356633980.db2.gz OIJISVGYKDZREA-OCCSQVGLSA-N 1 0 251.374 1.915 50 30 CDEARO CC[NH+]1CCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000019846927 358870098 /nfs/dbraw/zinc/87/00/98/358870098.db2.gz ZUUZKDSIMUGZDO-ZDUSSCGKSA-N 1 0 286.379 1.523 50 30 CDEARO C=CCOc1ccc(C[NH2+][C@@H]2CCCNC2=O)cc1OC ZINC000089429211 359909149 /nfs/dbraw/zinc/90/91/49/359909149.db2.gz JRCAXRIOLIMLJA-CYBMUJFWSA-N 1 0 290.363 1.628 50 30 CDEARO CN(CC[NH+]1CCCC1)S(=O)(=O)c1ccccc1C#N ZINC000063053352 374181930 /nfs/dbraw/zinc/18/19/30/374181930.db2.gz FYUFQBLXDLCESM-UHFFFAOYSA-N 1 0 293.392 1.275 50 30 CDEARO N#Cc1cccnc1NC[C@@H]1CCN([C@@H]2CCOC2=O)C1 ZINC000065512489 374274249 /nfs/dbraw/zinc/27/42/49/374274249.db2.gz QDSQFKNJNLQWHT-WCQYABFASA-N 1 0 286.335 1.003 50 30 CDEARO C[NH+]1CCC(C#N)(NC(=O)/C=C\c2ccccc2)CC1 ZINC000096404590 393178536 /nfs/dbraw/zinc/17/85/36/393178536.db2.gz ZNIUWDSXXGXGCX-FPLPWBNLSA-N 1 0 269.348 1.804 50 30 CDEARO C[NH+]=C(NCCNC(=O)C1CCCC1)NCCC(C)C ZINC000084510420 483284247 /nfs/dbraw/zinc/28/42/47/483284247.db2.gz RCKUIZQQLYJONQ-UHFFFAOYSA-N 1 0 282.432 1.504 50 30 CDEARO N#Cc1ccc(OCCOCCN2CCOCC2)cc1 ZINC000020639625 171268769 /nfs/dbraw/zinc/26/87/69/171268769.db2.gz RYHMXGCGDDSBHZ-UHFFFAOYSA-N 1 0 276.336 1.286 50 30 CDEARO OCC#Cc1ccc(CN2CC[C@H]3CC[C@@H](C2)[NH2+]3)s1 ZINC000065526658 175747174 /nfs/dbraw/zinc/74/71/74/175747174.db2.gz BDTZOFUUNXDPGH-OLZOCXBDSA-N 1 0 276.405 1.418 50 30 CDEARO N#Cc1ccccc1-c1ccc(CN2CCO[C@@H](C[NH3+])C2)o1 ZINC000071497733 176192007 /nfs/dbraw/zinc/19/20/07/176192007.db2.gz WZFMIYBJTWFYPQ-HNNXBMFYSA-N 1 0 297.358 1.978 50 30 CDEARO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CN1CC[NH2+]CC1 ZINC000071750969 176259945 /nfs/dbraw/zinc/25/99/45/176259945.db2.gz ZUWZGYDFVSYSNE-ZIAGYGMSSA-N 1 0 263.385 1.013 50 30 CDEARO C#CCNC(=O)N1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000078403070 177338068 /nfs/dbraw/zinc/33/80/68/177338068.db2.gz VIKBGFFSZLHLSJ-OAHLLOKOSA-N 1 0 277.412 1.917 50 30 CDEARO C#CC1(OC[C@@H](O)C[NH+]2CCCC2)CCCCC1 ZINC000016651177 276774400 /nfs/dbraw/zinc/77/44/00/276774400.db2.gz BPWQZVXIARGHIS-AWEZNQCLSA-N 1 0 251.370 1.796 50 30 CDEARO CC[NH+]=C(NCCc1ccc(C)nc1)NCCn1cccc1 ZINC000097229871 329526863 /nfs/dbraw/zinc/52/68/63/329526863.db2.gz FANXRMPNRSCIDI-UHFFFAOYSA-N 1 0 299.422 1.989 50 30 CDEARO C[NH+](C)CC(=O)N[C@H](C#N)c1ccc(Cl)cc1 ZINC000195574431 331178642 /nfs/dbraw/zinc/17/86/42/331178642.db2.gz YYYWLIXALDIAJD-LLVKDONJSA-N 1 0 251.717 1.582 50 30 CDEARO CC[N@@H+]1CCC[C@@H]1CN1CCCn2nc(C#N)cc2C1 ZINC000670448112 483001249 /nfs/dbraw/zinc/00/12/49/483001249.db2.gz XQPUFPCQAVJGGR-CQSZACIVSA-N 1 0 273.384 1.445 50 30 CDEARO CC[N@@H+]1CCC[C@H]1CN1CCCn2nc(C#N)cc2C1 ZINC000670448111 483001388 /nfs/dbraw/zinc/00/13/88/483001388.db2.gz XQPUFPCQAVJGGR-AWEZNQCLSA-N 1 0 273.384 1.445 50 30 CDEARO CN(CCCC[NH+]1CCOCC1)c1ccc(C#N)cn1 ZINC000670448405 483004240 /nfs/dbraw/zinc/00/42/40/483004240.db2.gz DYFHVOYZCBCLNX-UHFFFAOYSA-N 1 0 274.368 1.502 50 30 CDEARO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)CC1 ZINC000670456453 483034827 /nfs/dbraw/zinc/03/48/27/483034827.db2.gz XOGIJWHDFYHYSF-KFWWJZLASA-N 1 0 288.391 1.836 50 30 CDEARO CC#CCNC(=[NH2+])N1CCN(c2ccccc2F)CC1 ZINC000095977413 685768482 /nfs/dbraw/zinc/76/84/82/685768482.db2.gz BATMBLJGCXAXRD-UHFFFAOYSA-N 1 0 274.343 1.286 50 30 CDEARO CCNC(=[NH2+])N1CCN(c2cc(F)ccc2F)CC1 ZINC000097021553 685958953 /nfs/dbraw/zinc/95/89/53/685958953.db2.gz WKCHIUHTAZFJHK-UHFFFAOYSA-N 1 0 268.311 1.421 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@@H]2CCC[N@H+]2C)N=N1 ZINC000952883098 910450617 /nfs/dbraw/zinc/45/06/17/910450617.db2.gz QRVLITJYPGGAIE-LBPRGKRZSA-N 1 0 262.357 1.553 50 30 CDEARO CO[C@H]1CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000230323379 918895817 /nfs/dbraw/zinc/89/58/17/918895817.db2.gz IUOYUVVMDRNZTL-INIZCTEOSA-N 1 0 259.349 1.641 50 30 CDEARO Cc1nc(NC[C@H]2C[N@@H+](C)CCN2C)c(C#N)c(C)c1C ZINC000826761413 925915839 /nfs/dbraw/zinc/91/58/39/925915839.db2.gz FBNVEQJXJRJXNM-AWEZNQCLSA-N 1 0 287.411 1.536 50 30 CDEARO CNC(NCc1cn2cc(Br)ccc2n1)=[NH+]C ZINC000097000450 185149667 /nfs/dbraw/zinc/14/96/67/185149667.db2.gz OFLVRHOLAYOKSG-UHFFFAOYSA-N 1 0 296.172 1.392 50 30 CDEARO C[C@@H]1C[NH+](CCO[C@H]2CCCCO2)C[C@@H](C)N1CC#N ZINC000585116104 362043132 /nfs/dbraw/zinc/04/31/32/362043132.db2.gz HLKQHQMGANGQMW-KFWWJZLASA-N 1 0 281.400 1.448 50 30 CDEARO N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]([NH3+])C2)cc1Cl ZINC000122415110 187031278 /nfs/dbraw/zinc/03/12/78/187031278.db2.gz SXPCTDJRCGXKRB-SNVBAGLBSA-N 1 0 299.783 1.323 50 30 CDEARO CNC(NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)=[NH+]C ZINC000195529925 358559143 /nfs/dbraw/zinc/55/91/43/358559143.db2.gz GWHMYGUYWXTBGV-NSHDSACASA-N 1 0 284.404 1.428 50 30 CDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccccc1F ZINC000036096253 360911160 /nfs/dbraw/zinc/91/11/60/360911160.db2.gz GLKVDKXTNQZMGF-HNNXBMFYSA-N 1 0 297.370 1.838 50 30 CDEARO C=CCN1C(=O)C[C@@H](Nc2ccc(N(C)C)cc2)C1=O ZINC000017877533 364501446 /nfs/dbraw/zinc/50/14/46/364501446.db2.gz GPLOHOBSUJOQAC-CYBMUJFWSA-N 1 0 273.336 1.478 50 30 CDEARO COc1cccc(COCCNC(=[NH2+])N(C)C)c1 ZINC000124918990 374166942 /nfs/dbraw/zinc/16/69/42/374166942.db2.gz DWVHXBWGXMVFTC-UHFFFAOYSA-N 1 0 251.330 1.088 50 30 CDEARO C[NH+](C)C[C@]1(CO)CCCN(Cc2cccc(C#N)c2)C1 ZINC000215320182 374286768 /nfs/dbraw/zinc/28/67/68/374286768.db2.gz DUAWPLCUHRPAJF-QGZVFWFLSA-N 1 0 287.407 1.694 50 30 CDEARO N#Cc1c[nH]c(C(=O)NCC2CC[NH+](CC3CC3)CC2)c1 ZINC000426484377 374470504 /nfs/dbraw/zinc/47/05/04/374470504.db2.gz BPYZYCGBPOEOID-UHFFFAOYSA-N 1 0 286.379 1.738 50 30 CDEARO CC(C)(C)[N@@H+]1CC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000426722420 374474619 /nfs/dbraw/zinc/47/46/19/374474619.db2.gz JDINWQBOVKSWEX-NSHDSACASA-N 1 0 274.368 1.737 50 30 CDEARO CC1(C)C(c2ccco2)[N+](=O)[C@]2(CCCCC2=O)N1O ZINC000001803332 375576344 /nfs/dbraw/zinc/57/63/44/375576344.db2.gz NAURTZHMEYTTKR-CQSZACIVSA-N 1 0 278.308 1.902 50 30 CDEARO C=CCN(CC=C)C(=O)C[N@H+]1CCCC[C@@H]1CO ZINC000049751318 376026457 /nfs/dbraw/zinc/02/64/57/376026457.db2.gz NHUSETNHIBAVQU-CYBMUJFWSA-N 1 0 252.358 1.034 50 30 CDEARO C=C(C)CN(CC)C(=O)CN1CCC[N@H+](C)CC1 ZINC000065491933 378526942 /nfs/dbraw/zinc/52/69/42/378526942.db2.gz IXTZHEJHLWSDLQ-UHFFFAOYSA-N 1 0 253.390 1.049 50 30 CDEARO CC[NH+]=C(NCCOc1ccc(OC)cc1)N(C)C ZINC000096406965 256768433 /nfs/dbraw/zinc/76/84/33/256768433.db2.gz XABYKMAWMDLTFD-UHFFFAOYSA-N 1 0 265.357 1.601 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(C)o1 ZINC000036097873 391897927 /nfs/dbraw/zinc/89/79/27/391897927.db2.gz AMFDERBWWBROMK-OAHLLOKOSA-N 1 0 295.379 1.437 50 30 CDEARO Cc1ccccc1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1C ZINC000004961986 281351543 /nfs/dbraw/zinc/35/15/43/281351543.db2.gz OHNIUQLVFPPUIE-MRXNPFEDSA-O 1 0 296.350 1.434 50 30 CDEARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1[NH2+]CC(=O)NCC#N ZINC000195561042 336056185 /nfs/dbraw/zinc/05/61/85/336056185.db2.gz MFYFGRDBJXXPGD-UPJWGTAASA-N 1 0 251.374 1.677 50 30 CDEARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1Nc1cccc(C#N)n1 ZINC000952860258 910411930 /nfs/dbraw/zinc/41/19/30/910411930.db2.gz JTIZFKPZYTXWHP-STQMWFEESA-N 1 0 260.341 1.473 50 30 CDEARO C=C(C)CN(C)C(NCc1nc(C2CC2)no1)=[NH+]CC ZINC000097378380 342003207 /nfs/dbraw/zinc/00/32/07/342003207.db2.gz VYKOBEQAROLSCM-UHFFFAOYSA-N 1 0 277.372 1.920 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@@H]1C ZINC000105701230 186069210 /nfs/dbraw/zinc/06/92/10/186069210.db2.gz SFGYQCYORKAHGW-GXTWGEPZSA-N 1 0 251.374 1.915 50 30 CDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(C)c2)n1 ZINC000015986522 356429012 /nfs/dbraw/zinc/42/90/12/356429012.db2.gz KUMLEXHMRYWIPV-UHFFFAOYSA-N 1 0 287.323 1.283 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NC2Cc3ccccc3C2)n1 ZINC000054254489 357315581 /nfs/dbraw/zinc/31/55/81/357315581.db2.gz QIHMMRVYVSHFEK-UHFFFAOYSA-N 1 0 281.363 1.797 50 30 CDEARO CNC(NCC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)=[NH+]C ZINC000195530062 189676694 /nfs/dbraw/zinc/67/66/94/189676694.db2.gz WQOYEVOAEHMMBN-GFCCVEGCSA-N 1 0 298.431 1.818 50 30 CDEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000253369693 373677457 /nfs/dbraw/zinc/67/74/57/373677457.db2.gz GUPZGKPEHQJPOC-DCAQKATOSA-N 1 0 267.291 1.701 50 30 CDEARO C=CC[N@+]12COC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 ZINC000245246083 376027501 /nfs/dbraw/zinc/02/75/01/376027501.db2.gz HSVKZHCWWVPPMF-IJEWVQPXSA-N 1 0 277.300 1.983 50 30 CDEARO Cc1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000004728971 390635449 /nfs/dbraw/zinc/63/54/49/390635449.db2.gz YKVFCLUJBYWBSD-UHFFFAOYSA-N 1 0 286.379 1.523 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(C)o1 ZINC000036097870 391896731 /nfs/dbraw/zinc/89/67/31/391896731.db2.gz SORLDRPUDSXLBU-OAHLLOKOSA-N 1 0 297.395 1.990 50 30 CDEARO COC(C[NH2+]C(C)C(C(C)=O)=C(C(C)=O)C(C)=O)OC ZINC000100749897 292078884 /nfs/dbraw/zinc/07/88/84/292078884.db2.gz GECHGGDVLHPQJT-WCKMZMOMSA-N 1 0 285.340 1.479 50 30 biogenic CDEARO CN1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1ccccc1 ZINC000004961984 170045512 /nfs/dbraw/zinc/04/55/12/170045512.db2.gz UIFQCKYPHDRTAU-OAHLLOKOSA-O 1 0 282.323 1.126 50 30 CDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000005176072 170073794 /nfs/dbraw/zinc/07/37/94/170073794.db2.gz MYLXPXWAEXFZJP-GFCCVEGCSA-N 1 0 260.293 1.103 50 30 CDEARO CC[NH+]1CCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000019846928 170895722 /nfs/dbraw/zinc/89/57/22/170895722.db2.gz ZUUZKDSIMUGZDO-CYBMUJFWSA-N 1 0 286.379 1.523 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@H](C)[NH3+])[C@H]1c1ccccc1 ZINC000019923430 170929593 /nfs/dbraw/zinc/92/95/93/170929593.db2.gz IFQOYLLBCKHCKX-ZANVPECISA-N 1 0 274.320 1.318 50 30 CDEARO N#Cc1ccccc1CN1CC[C@@](O)(C[NH+]2CCCCC2)C1 ZINC000077342015 177254689 /nfs/dbraw/zinc/25/46/89/177254689.db2.gz JJXSJQWLPKGDTK-GOSISDBHSA-N 1 0 299.418 1.981 50 30 CDEARO N#Cc1cccc(CN2CCC[C@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077392356 177262635 /nfs/dbraw/zinc/26/26/35/177262635.db2.gz DGDQRXYULVTELZ-SFHVURJKSA-N 1 0 299.418 1.981 50 30 CDEARO COc1ccc2nc(N3CC[NH2+]CC3)c(C#N)cc2c1 ZINC000020271154 278004238 /nfs/dbraw/zinc/00/42/38/278004238.db2.gz QYNOAFJJKICLPC-UHFFFAOYSA-N 1 0 268.320 1.525 50 30 CDEARO Cc1nc(NCC[NH3+])c(C#N)c2c1COC(C)(C)C2 ZINC000097962250 279101753 /nfs/dbraw/zinc/10/17/53/279101753.db2.gz SJURQGKRODCKBD-UHFFFAOYSA-N 1 0 260.341 1.484 50 30 CDEARO COCC[NH+]=C(NCc1ccsc1)NC1CCOCC1 ZINC000095405059 724438078 /nfs/dbraw/zinc/43/80/78/724438078.db2.gz ZPFGZQXOEFMNSW-UHFFFAOYSA-N 1 0 297.424 1.609 50 30 CDEARO CC[NH+]=C(NCCOCC)NCc1cccc(OC)c1 ZINC000095959578 724831380 /nfs/dbraw/zinc/83/13/80/724831380.db2.gz SZNDZHPQNUOCOH-UHFFFAOYSA-N 1 0 279.384 1.787 50 30 CDEARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNc1ncc(C#N)c(N)n1 ZINC000826799221 925917487 /nfs/dbraw/zinc/91/74/87/925917487.db2.gz QULAPRHYORTCAA-PHIMTYICSA-N 1 0 274.372 1.605 50 30 CDEARO C=C(C[NH+]1CCC(OC[C@H]2CCOC2)CC1)C(=O)OCC ZINC000585117111 930977827 /nfs/dbraw/zinc/97/78/27/930977827.db2.gz QZLVBBVJYBCLOE-AWEZNQCLSA-N 1 0 297.395 1.623 50 30 CDEARO N#Cc1ccccc1CN1CC2(CC[NH2+]CC2)OC1=O ZINC000095508754 185000868 /nfs/dbraw/zinc/00/08/68/185000868.db2.gz IQNFCQXKSYDFGQ-UHFFFAOYSA-N 1 0 271.320 1.633 50 30 CDEARO CCC[C@H]([NH3+])CNS(=O)(=O)Cc1cccc(C#N)c1 ZINC000095972667 185049339 /nfs/dbraw/zinc/04/93/39/185049339.db2.gz PAGMOAJMXOUOAV-ZDUSSCGKSA-N 1 0 281.381 1.105 50 30 CDEARO C[C@@H]1C[C@@H]1NC(=[NH2+])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000097001298 185149636 /nfs/dbraw/zinc/14/96/36/185149636.db2.gz RZDZUCWISAOHAE-MNOVXSKESA-N 1 0 282.388 1.262 50 30 CDEARO CN/C(=[NH+]/C)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000097021540 185153793 /nfs/dbraw/zinc/15/37/93/185153793.db2.gz PORYAYJHRWKLDS-SNVBAGLBSA-N 1 0 270.377 1.133 50 30 CDEARO C#Cc1ccc(C[N@H+]2CCNC(=O)CC2(C)C)cc1 ZINC000585135976 342215707 /nfs/dbraw/zinc/21/57/07/342215707.db2.gz KYBVQETYWFUJTG-UHFFFAOYSA-N 1 0 256.349 1.768 50 30 CDEARO Cc1c(C[N@@H+]2C[C@H](O)[C@@H](OC(C)C)C2)cc(C#N)n1C ZINC000584887038 349345359 /nfs/dbraw/zinc/34/53/59/349345359.db2.gz LSRZTWVGQCUDGR-GJZGRUSLSA-N 1 0 277.368 1.175 50 30 CDEARO C=CCSCC(=O)N1CCC[C@]2(CC[N@@H+](C)C2)C1 ZINC000067975574 356966355 /nfs/dbraw/zinc/96/63/55/356966355.db2.gz PGPOVFHKOBDTNA-CQSZACIVSA-N 1 0 268.426 1.850 50 30 CDEARO CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C3CC[N+](C)(CC3)[C@H]1C2 ZINC000000542667 357219189 /nfs/dbraw/zinc/21/91/89/357219189.db2.gz IBNCOQGTIBFHBE-UQEGGSTRSA-N 1 0 292.399 1.977 50 30 CDEARO C[C@@H]1CC[C@H](C[NH+]2CCN(c3ccc(C#N)cn3)CC2)O1 ZINC000188572071 357912397 /nfs/dbraw/zinc/91/23/97/357912397.db2.gz CESAAADUGSDGET-UKRRQHHQSA-N 1 0 286.379 1.643 50 30 CDEARO CCC[NH+]1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000019846920 359093144 /nfs/dbraw/zinc/09/31/44/359093144.db2.gz CLVXXVNNBNDLQG-UHFFFAOYSA-N 1 0 286.379 1.524 50 30 CDEARO CCOc1ccc2nc(NC(=[NH2+])NC)nc(C)c2c1 ZINC000059501026 360569048 /nfs/dbraw/zinc/56/90/48/360569048.db2.gz DUABAYRKXJKFCG-UHFFFAOYSA-N 1 0 259.313 1.503 50 30 biogenic CDEARO C[C@]1(O)CCC[N@H+](Cc2ccc(C#CCO)s2)CC1 ZINC000215352541 361597848 /nfs/dbraw/zinc/59/78/48/361597848.db2.gz MNDOMMSWXATMBO-HNNXBMFYSA-N 1 0 279.405 1.829 50 30 CDEARO CCNC(NCCOc1ncccc1Cl)=[NH+]CC ZINC000195539476 189677691 /nfs/dbraw/zinc/67/76/91/189677691.db2.gz LJCAPYZBPJBFPJ-UHFFFAOYSA-N 1 0 270.764 1.689 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccncc1 ZINC000089967891 366987052 /nfs/dbraw/zinc/98/70/52/366987052.db2.gz BWJGMYAQCLPGNE-ZDUSSCGKSA-N 1 0 260.337 1.972 50 30 CDEARO Cn1cc(N2CC[C@@H]([NH2+]Cc3cccc(C#N)c3)C2=O)cn1 ZINC000111372040 374185669 /nfs/dbraw/zinc/18/56/69/374185669.db2.gz KUSYEWZZRVGJSS-OAHLLOKOSA-N 1 0 295.346 1.187 50 30 CDEARO CC#CC(=O)N[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000278437710 374842629 /nfs/dbraw/zinc/84/26/29/374842629.db2.gz SIBNNPGIBKCJMB-CVEARBPZSA-N 1 0 286.375 1.009 50 30 CDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc(C#N)[nH]1 ZINC000089314273 377825613 /nfs/dbraw/zinc/82/56/13/377825613.db2.gz KICBOZNTKUGHTI-ZDUSSCGKSA-N 1 0 290.367 1.069 50 30 CDEARO CC[N@@H+]1CCCC[C@H]1CNc1ccc(C#N)c(N)n1 ZINC000521396779 391669056 /nfs/dbraw/zinc/66/90/56/391669056.db2.gz PVYLTINKGAWCGO-LBPRGKRZSA-N 1 0 259.357 1.244 50 30 CDEARO COC(=O)CC[N@@H+]1CCN(c2cccc(C#N)n2)[C@@H](C)C1 ZINC000089265520 135058824 /nfs/dbraw/zinc/05/88/24/135058824.db2.gz NHGDBYXDIWOWQG-LBPRGKRZSA-N 1 0 288.351 1.027 50 30 CDEARO N#C[C@H](c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000019272798 170767816 /nfs/dbraw/zinc/76/78/16/170767816.db2.gz RLYXNVNKALGHIG-GFCCVEGCSA-N 1 0 280.169 1.919 50 30 CDEARO CCO[C@H]1C[C@@H](NC(=[NH2+])NC2CC2)C12CCCC2 ZINC000097011884 279911333 /nfs/dbraw/zinc/91/13/33/279911333.db2.gz RNQVFBKDLIMTGG-NEPJUHHUSA-N 1 0 251.374 1.791 50 30 CDEARO Cc1cc(C)c(C#N)c(NC[C@@H]2C[N@@H+](C)CCN2C)n1 ZINC000069052407 524216627 /nfs/dbraw/zinc/21/66/27/524216627.db2.gz GPHNOLNVKDOYAJ-CYBMUJFWSA-N 1 0 273.384 1.228 50 30 CDEARO CCCN1C[C@@H]([NH2+]Cc2cc(C#CCO)cs2)CC1=O ZINC000952969732 614785748 /nfs/dbraw/zinc/78/57/48/614785748.db2.gz JOZMUHOZRILYDS-ZDUSSCGKSA-N 1 0 292.404 1.192 50 30 CDEARO CCNC(N[C@H]1CCN(c2ccc(F)cc2F)C1)=[NH+]C ZINC000097013173 726994521 /nfs/dbraw/zinc/99/45/21/726994521.db2.gz BCWQIVQIERFGCC-NSHDSACASA-N 1 0 282.338 1.728 50 30 CDEARO C#CCC[C@@H](O)C[NH2+]C1CCN(c2ccc(C#N)cc2)CC1 ZINC000952845517 910403832 /nfs/dbraw/zinc/40/38/32/910403832.db2.gz LIKXDUBKDKBQIG-GOSISDBHSA-N 1 0 297.402 1.891 50 30 CDEARO C#CCCC1(CCC(=O)N2CC3(C2)C[NH+](C2CC2)C3)N=N1 ZINC000952883595 910455232 /nfs/dbraw/zinc/45/52/32/910455232.db2.gz VJTIMEWNXFTUHX-UHFFFAOYSA-N 1 0 286.379 1.649 50 30 CDEARO C=CCN1CCN(C(=O)[C@H]2CCCCC[N@H+]2C)CC1 ZINC000952961104 910468830 /nfs/dbraw/zinc/46/88/30/910468830.db2.gz KYCDIKFTACBWIS-CQSZACIVSA-N 1 0 265.401 1.191 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)c2ccnn2C)CC1 ZINC000952970271 910501487 /nfs/dbraw/zinc/50/14/87/910501487.db2.gz SEACBWKDTRVXIP-UHFFFAOYSA-N 1 0 288.395 1.275 50 30 CDEARO C=CCn1cc(C[N@@H+]2C[C@H](O)[C@@H](OC(C)C)C2)c(C)n1 ZINC000055308056 936415567 /nfs/dbraw/zinc/41/55/67/936415567.db2.gz ZJKXYPNGFALGDT-GJZGRUSLSA-N 1 0 279.384 1.348 50 30 CDEARO C#CCC[NH+]1CCN(Cc2nnc(C)n2CCC)CC1 ZINC000095989342 185057769 /nfs/dbraw/zinc/05/77/69/185057769.db2.gz HTDITXHWDBRIGZ-UHFFFAOYSA-N 1 0 275.400 1.137 50 30 CDEARO CC1(C)CC(=O)C(=CNCCc2c[nH]cn2)C(=O)C1 ZINC000003766886 356010185 /nfs/dbraw/zinc/01/01/85/356010185.db2.gz JCOWFVBSTRNGIA-UHFFFAOYSA-N 1 0 261.325 1.384 50 30 CDEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2F)n1 ZINC000018222490 356470632 /nfs/dbraw/zinc/47/06/32/356470632.db2.gz HGAWZWGWFWTPAP-UHFFFAOYSA-N 1 0 261.260 1.276 50 30 CDEARO C=C(C)C[N@H+]1CCC[C@H]([C@@]2(C)NC(=O)N(C)C2=O)C1 ZINC000078899346 538477144 /nfs/dbraw/zinc/47/71/44/538477144.db2.gz HZYVIOPMYOJGKT-SMDDNHRTSA-N 1 0 265.357 1.215 50 30 CDEARO Cc1ccc(C)c(OCC#CCN2CC[NH2+]CC2)c1 ZINC000023114627 364586513 /nfs/dbraw/zinc/58/65/13/364586513.db2.gz WKLGHYAWBPGMRL-UHFFFAOYSA-N 1 0 258.365 1.591 50 30 CDEARO CC[NH+]1CCN(CC#CCOc2cccc(OC)c2)CC1 ZINC000023114632 364588504 /nfs/dbraw/zinc/58/85/04/364588504.db2.gz UVTHZZMYWZHZRF-UHFFFAOYSA-N 1 0 288.391 1.715 50 30 CDEARO C[N@@H+]1CCCN(C(=O)COc2ccc(C#N)cc2)CC1 ZINC000003287512 375624367 /nfs/dbraw/zinc/62/43/67/375624367.db2.gz QPYPCQTWEGSKEZ-UHFFFAOYSA-N 1 0 273.336 1.101 50 30 CDEARO COc1ccc(NC(=O)C[n+]2cccc(C)c2)cc1OC ZINC000003338939 375654645 /nfs/dbraw/zinc/65/46/45/375654645.db2.gz LNYJUZDWFVQLCQ-UHFFFAOYSA-O 1 0 287.339 1.938 50 30 CDEARO COC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1 ZINC000001558424 169714024 /nfs/dbraw/zinc/71/40/24/169714024.db2.gz VUXGOEHUBPSSOX-UHFFFAOYSA-N 1 0 256.281 1.644 50 30 CDEARO C[NH+](C)CCCNC=C1C(=O)CC(C)(C)CC1=O ZINC000100441036 390449441 /nfs/dbraw/zinc/44/94/41/390449441.db2.gz DXTUNPUNBZVQAN-UHFFFAOYSA-N 1 0 252.358 1.370 50 30 CDEARO C=C(Cl)CNC(=O)N1CC[C@@H]([NH+](CC)CC)C1 ZINC000096440446 390521144 /nfs/dbraw/zinc/52/11/44/390521144.db2.gz FLNBFXRFWCCENC-LLVKDONJSA-N 1 0 259.781 1.865 50 30 CDEARO C=CCOc1ccccc1OCCN1CC[NH+](C)CC1 ZINC000020652810 391266499 /nfs/dbraw/zinc/26/64/99/391266499.db2.gz CXFQXDTUIDIKJD-UHFFFAOYSA-N 1 0 276.380 1.878 50 30 CDEARO O/N=C1\C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000022938912 391710523 /nfs/dbraw/zinc/71/05/23/391710523.db2.gz DIPMHPMCLVEYHJ-JQIJEIRASA-N 1 0 257.337 1.016 50 30 biogenic CDEARO CCOC(=O)C(CC#CC[NH+]1CCCC1)C(=O)OCC ZINC000002931319 169844634 /nfs/dbraw/zinc/84/46/34/169844634.db2.gz SFDDBPUQIIVNAH-UHFFFAOYSA-N 1 0 281.352 1.218 50 30 CDEARO C[NH+]1CCN(CC#CCOc2ccc3c(c2)OCO3)CC1 ZINC000020388618 171177769 /nfs/dbraw/zinc/17/77/69/171177769.db2.gz SHAXLKGCKGNMTR-UHFFFAOYSA-N 1 0 288.347 1.045 50 30 CDEARO C[N@H+](Cc1ccc(C#CCO)cc1)CC1(C)COC1 ZINC000670461035 483045998 /nfs/dbraw/zinc/04/59/98/483045998.db2.gz MTDXBADNYCKOMR-UHFFFAOYSA-N 1 0 259.349 1.499 50 30 CDEARO CCNC(NC[C@@H](C)Oc1cccc(OC)c1)=[NH+]C ZINC000096449210 528942389 /nfs/dbraw/zinc/94/23/89/528942389.db2.gz KFGPNDDCVDHIFI-LLVKDONJSA-N 1 0 265.357 1.647 50 30 CDEARO C/N=C(/c1cccs1)N1CCN(C(C)=O)CC1 ZINC000104136233 570288126 /nfs/dbraw/zinc/28/81/26/570288126.db2.gz XQDKMUNYBLWVMM-SEYXRHQNSA-N 1 0 251.355 1.289 50 30 CDEARO C=CCN1CC[NH+]([C@H](C)CC(C)(C)NC(C)=O)CC1 ZINC001506431734 975162856 /nfs/dbraw/zinc/16/28/56/975162856.db2.gz XCHRFXIXVNJYHX-CYBMUJFWSA-N 1 0 267.417 1.483 50 30 CDEARO CCOc1ccc(NC(=O)N2CC[C@@H]([NH3+])C2)cc1C#N ZINC000096138726 185105594 /nfs/dbraw/zinc/10/55/94/185105594.db2.gz WUTZANMMNKICTR-LLVKDONJSA-N 1 0 274.324 1.522 50 30 CDEARO C#Cc1ccc(C[N@H+]2CCCC[C@H]2CS(N)(=O)=O)cc1 ZINC000585135874 342215811 /nfs/dbraw/zinc/21/58/11/342215811.db2.gz HDBRKBPAOSWXBN-HNNXBMFYSA-N 1 0 292.404 1.311 50 30 CDEARO C[NH+]=C(NCc1ccco1)NCc1cccnc1N(C)C ZINC000252479466 342381734 /nfs/dbraw/zinc/38/17/34/342381734.db2.gz BFUQTBODOPSNFJ-UHFFFAOYSA-N 1 0 287.367 1.606 50 30 CDEARO C=CCNC(=O)c1c(=[NH2+])oc2nc3ccccc3[nH]c1-2 ZINC000022298858 346020491 /nfs/dbraw/zinc/02/04/91/346020491.db2.gz MWYIWNGWAILUPP-UHFFFAOYSA-N 1 0 268.276 1.656 50 30 CDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(CCOC)CC1 ZINC000584885494 349343061 /nfs/dbraw/zinc/34/30/61/349343061.db2.gz OVDAEKLBRJRRTH-HNNXBMFYSA-N 1 0 280.412 1.912 50 30 CDEARO CC1CCN(C(=O)CSC(=[NH2+])NC[C@H]2CCCO2)CC1 ZINC000029479025 356736642 /nfs/dbraw/zinc/73/66/42/356736642.db2.gz SCDAGZZEJAVLKP-GFCCVEGCSA-N 1 0 299.440 1.472 50 30 CDEARO N#Cc1nc(-c2ccccc2)oc1N1CC[NH2+]CC1 ZINC000040165744 283248600 /nfs/dbraw/zinc/24/86/00/283248600.db2.gz HEPQVQCQBRFJEP-UHFFFAOYSA-N 1 0 254.293 1.623 50 30 CDEARO CCNS(=O)(=O)[C@H]1CC[N@H+](CC(C)(C)CCC#N)C1 ZINC000097051866 357935640 /nfs/dbraw/zinc/93/56/40/357935640.db2.gz KCIDLOYAKJWBLY-LBPRGKRZSA-N 1 0 287.429 1.330 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccccc1F ZINC000036096257 360910872 /nfs/dbraw/zinc/91/08/72/360910872.db2.gz DPVLLWIUMZUVCQ-HNNXBMFYSA-N 1 0 295.354 1.285 50 30 CDEARO C#CC[N@H+]1CCC[C@@H]1COC(=O)c1cc(C#N)cn1C ZINC000089754978 366927611 /nfs/dbraw/zinc/92/76/11/366927611.db2.gz HQXUTXWPWNNLQZ-CYBMUJFWSA-N 1 0 271.320 1.151 50 30 CDEARO CC[C@@H]1C[N@H+](CCCCC#N)CCN1CCOC ZINC000089949225 366980333 /nfs/dbraw/zinc/98/03/33/366980333.db2.gz RIKFPISMYACIEM-CQSZACIVSA-N 1 0 253.390 1.723 50 30 CDEARO [NH2+]=C(NCC1(Sc2ccccc2)CC1)N1CCOCC1 ZINC000241316736 368999077 /nfs/dbraw/zinc/99/90/77/368999077.db2.gz LULXUZGGPBNMJG-UHFFFAOYSA-N 1 0 291.420 1.958 50 30 CDEARO CCNC(NCCc1ccc(C(=O)OC)cc1)=[NH+]CC ZINC000241946752 369962315 /nfs/dbraw/zinc/96/23/15/369962315.db2.gz UNPMMTFARJESDZ-UHFFFAOYSA-N 1 0 277.368 1.591 50 30 CDEARO C[C@@H]1CC[C@@H](C[NH+]2CCN(c3cc(C#N)ccn3)CC2)O1 ZINC000276423091 374731959 /nfs/dbraw/zinc/73/19/59/374731959.db2.gz GHQSERIXKCOFLQ-HIFRSBDPSA-N 1 0 286.379 1.643 50 30 CDEARO C#CC(C)(C)OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000035360268 390909683 /nfs/dbraw/zinc/90/96/83/390909683.db2.gz DLNMGLFPDBGSMW-MJBXVCDLSA-N 1 0 253.386 1.754 50 30 CDEARO C=CCn1cc(C[NH2+]CCNC(=O)c2ccncc2)c(C)n1 ZINC000055404253 391602694 /nfs/dbraw/zinc/60/26/94/391602694.db2.gz HXLPDBUFCKQLCU-UHFFFAOYSA-N 1 0 299.378 1.292 50 30 CDEARO CCOCC[N@@H+]1CCN(c2cc(C#N)ccn2)C[C@@H]1CC ZINC000283852692 393189696 /nfs/dbraw/zinc/18/96/96/393189696.db2.gz UGKLAXJUHMZEFI-HNNXBMFYSA-N 1 0 288.395 1.890 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccncc2)cc1OC ZINC000006247014 170185322 /nfs/dbraw/zinc/18/53/22/170185322.db2.gz NTJCQYQVPYIVKJ-UHFFFAOYSA-N 1 0 259.285 1.269 50 30 CDEARO CC(=O)OC1(C#CCN2CC[NH+](C)CC2)CCCCC1 ZINC000019594295 275498415 /nfs/dbraw/zinc/49/84/15/275498415.db2.gz JMOGRRAUCBZNAV-UHFFFAOYSA-N 1 0 278.396 1.503 50 30 CDEARO CCNC(=O)[C@@H]1CC[N@H+](Cc2cc(C#N)n(C)c2C)C1 ZINC000952984217 615064869 /nfs/dbraw/zinc/06/48/69/615064869.db2.gz YCYDMHJCQCVXCB-GFCCVEGCSA-N 1 0 274.368 1.163 50 30 CDEARO COCCNC(NC[C@H](O)c1ccc(F)cc1)=[NH+]C1CC1 ZINC000083902794 730453506 /nfs/dbraw/zinc/45/35/06/730453506.db2.gz YEWBALIBBMMADC-AWEZNQCLSA-N 1 0 295.358 1.203 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)N=N1 ZINC000952883660 910454583 /nfs/dbraw/zinc/45/45/83/910454583.db2.gz WHYQOZUSRPFHBR-CYBMUJFWSA-N 1 0 274.368 1.649 50 30 CDEARO C#CC[C@H](CO)[NH2+]Cc1c(C)nc2sc(C)cn12 ZINC000585118406 930979375 /nfs/dbraw/zinc/97/93/75/930979375.db2.gz NBHQWFDPHGQLGG-LLVKDONJSA-N 1 0 263.366 1.486 50 30 CDEARO N#CCC[C@H](C#N)C[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000106844056 349507254 /nfs/dbraw/zinc/50/72/54/349507254.db2.gz DCLWAJIZNYCPDT-KGLIPLIRSA-N 1 0 284.367 1.479 50 30 CDEARO O=C(NCCCn1ccnc1)C(=N[O-])c1ccccc1 ZINC000252463200 361839306 /nfs/dbraw/zinc/83/93/06/361839306.db2.gz ZOJLADAFKNWIDT-UHFFFAOYSA-N 1 0 272.308 1.268 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)C(=O)[C@H]1CCCCC(=O)N1 ZINC000584833535 346449358 /nfs/dbraw/zinc/44/93/58/346449358.db2.gz XPSXBZABTYEKQW-CYBMUJFWSA-N 1 0 281.400 1.012 50 30 CDEARO COCCNC(N[C@H](C)c1cccs1)=[NH+]CCOC ZINC000089910154 179881649 /nfs/dbraw/zinc/88/16/49/179881649.db2.gz QHRLDOMSVJDANH-LLVKDONJSA-N 1 0 285.413 1.637 50 30 CDEARO CC1(C)CCc2ccccc2[C@@H]1[NH2+]CC(=O)NCC#N ZINC000097373700 356094718 /nfs/dbraw/zinc/09/47/18/356094718.db2.gz PAQRUDSATOKARD-HNNXBMFYSA-N 1 0 271.364 1.929 50 30 CDEARO C[C@H]1CC[C@@H](C[NH+]2CCN(c3ccc(C#N)cn3)CC2)O1 ZINC000188572142 357912128 /nfs/dbraw/zinc/91/21/28/357912128.db2.gz CESAAADUGSDGET-ZFWWWQNUSA-N 1 0 286.379 1.643 50 30 CDEARO CCOC(=O)c1cc(C#N)c(C)nc1N1CCC[NH2+]CC1 ZINC000002513577 374735306 /nfs/dbraw/zinc/73/53/06/374735306.db2.gz MTXUJJPFBVQKLD-UHFFFAOYSA-N 1 0 288.351 1.238 50 30 CDEARO CCn1cc(C(=O)O[C@@H](C)C#CC[NH+](CC)CC)cn1 ZINC000089305846 377817620 /nfs/dbraw/zinc/81/76/20/377817620.db2.gz KRRPJBCCMBTSNV-ZDUSSCGKSA-N 1 0 277.368 1.794 50 30 CDEARO C=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067955630 390417809 /nfs/dbraw/zinc/41/78/09/390417809.db2.gz HAXOSEPFDARQCJ-YPMHNXCESA-N 1 0 279.409 1.260 50 30 CDEARO C#CCNC(=O)C12CC(C1)C[N@@H+]2Cc1ccccc1 ZINC000097124373 567904592 /nfs/dbraw/zinc/90/45/92/567904592.db2.gz RMTUGAUEMBNTDQ-UHFFFAOYSA-N 1 0 254.333 1.400 50 30 CDEARO CC[NH+]=C(NCc1cc(C)on1)N1CCC(OCC)CC1 ZINC000083869716 733670377 /nfs/dbraw/zinc/67/03/77/733670377.db2.gz SJMLCUQUUKMLPU-UHFFFAOYSA-N 1 0 294.399 1.949 50 30 CDEARO C#CCCC1(CCC(=O)NC23CC[NH+](CC2)CC3)N=N1 ZINC000952879483 910438610 /nfs/dbraw/zinc/43/86/10/910438610.db2.gz DSMKZZFTPKKKTF-UHFFFAOYSA-N 1 0 274.368 1.697 50 30 CDEARO CNC(NCc1ccc(Br)cc1OC)=[NH+]C ZINC000186008811 342452263 /nfs/dbraw/zinc/45/22/63/342452263.db2.gz KOXPYHXPTDVUJN-UHFFFAOYSA-N 1 0 286.173 1.753 50 30 CDEARO C#Cc1ccc(C[N@H+]2CCCC[C@@H]2CS(N)(=O)=O)cc1 ZINC000585135875 342215783 /nfs/dbraw/zinc/21/57/83/342215783.db2.gz HDBRKBPAOSWXBN-OAHLLOKOSA-N 1 0 292.404 1.311 50 30 CDEARO Cc1cccc(C)c1OCCC(=O)NCC#CC[NH+](C)C ZINC000585134456 342215635 /nfs/dbraw/zinc/21/56/35/342215635.db2.gz UUSFNSLHRWBNCR-UHFFFAOYSA-N 1 0 288.391 1.754 50 30 CDEARO CNC(NCC1CCN(CC(F)(F)F)CC1)=[NH+]C ZINC000187116735 345052222 /nfs/dbraw/zinc/05/22/22/345052222.db2.gz DVTSVMCMXKSBGT-UHFFFAOYSA-N 1 0 266.311 1.056 50 30 CDEARO Cn1c(N)[n+](N=Cc2ccccc2)c2ccccc21 ZINC000000348783 355906048 /nfs/dbraw/zinc/90/60/48/355906048.db2.gz ZSNOKNJLHXJZSU-GZTJUZNOSA-O 1 0 251.313 1.930 50 30 CDEARO CC(C)C#CC(=O)N1CCC(OCCC[NH+](C)C)CC1 ZINC000408522326 359920420 /nfs/dbraw/zinc/92/04/20/359920420.db2.gz HQJOORQWLIXMKW-UHFFFAOYSA-N 1 0 280.412 1.605 50 30 CDEARO C=CCn1c(C[NH2+]C)nnc1SC[C@H](O)CC ZINC000426427918 360669037 /nfs/dbraw/zinc/66/90/37/360669037.db2.gz IPVOQIOQBXRCOW-SECBINFHSA-N 1 0 256.375 1.047 50 30 CDEARO CC1(C)CCC[C@@](C)(C#CCN2CC[NH+](CCO)CC2)O1 ZINC000022917393 364540782 /nfs/dbraw/zinc/54/07/82/364540782.db2.gz IERCSOVXSKMBJS-KRWDZBQOSA-N 1 0 294.439 1.338 50 30 CDEARO CCNC(NCc1ccc(C(=O)N(C)C)cc1)=[NH+]CC ZINC000097199635 374141894 /nfs/dbraw/zinc/14/18/94/374141894.db2.gz RSTQIRYLUCKJDO-UHFFFAOYSA-N 1 0 276.384 1.463 50 30 CDEARO CNC(NC[C@@H](C)CN(C)C(=O)OC(C)(C)C)=[NH+]C ZINC000111994685 374209152 /nfs/dbraw/zinc/20/91/52/374209152.db2.gz UGOQCPYBQQARLV-SNVBAGLBSA-N 1 0 272.393 1.284 50 30 CDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000020026363 374838842 /nfs/dbraw/zinc/83/88/42/374838842.db2.gz CFMMBAHULABNLL-CQSZACIVSA-N 1 0 288.347 1.883 50 30 CDEARO CC[NH+](CC)CCNS(=O)(=O)c1ccc(C#N)cc1 ZINC000003328476 375649241 /nfs/dbraw/zinc/64/92/41/375649241.db2.gz SJKFDXTYYQNIBS-UHFFFAOYSA-N 1 0 281.381 1.178 50 30 CDEARO C[N@H+](CCCc1[nH]nc(N)c1C#N)Cc1cccnc1 ZINC000089346084 377835821 /nfs/dbraw/zinc/83/58/21/377835821.db2.gz JGCUIYFSVACZNR-UHFFFAOYSA-N 1 0 270.340 1.323 50 30 CDEARO CN(C)C(=O)c1ccc[n+](CC(=O)Nc2ccccc2)c1 ZINC000001726160 169751409 /nfs/dbraw/zinc/75/14/09/169751409.db2.gz JLVJENUNVMSRGB-UHFFFAOYSA-O 1 0 284.339 1.315 50 30 CDEARO CN(C)c1cc[n+](CC(=O)N2CCc3ccccc32)cc1 ZINC000003337341 169880365 /nfs/dbraw/zinc/88/03/65/169880365.db2.gz CNQRVKAZSIVQAP-UHFFFAOYSA-N 1 0 282.367 1.629 50 30 CDEARO C[NH+](C)CC[C@H]1CN(C(=O)C#Cc2ccccc2)CCO1 ZINC000011700080 170433515 /nfs/dbraw/zinc/43/35/15/170433515.db2.gz RQDWVRZFXUALEG-INIZCTEOSA-N 1 0 286.375 1.217 50 30 CDEARO CC1(C)CC(=O)C(=CNCC2CC[NH2+]CC2)C(=O)C1 ZINC000100163199 275808075 /nfs/dbraw/zinc/80/80/75/275808075.db2.gz LLHCYBQHXNFAJQ-UHFFFAOYSA-N 1 0 264.369 1.418 50 30 CDEARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)CC1(C#N)CC1 ZINC000188215323 327747053 /nfs/dbraw/zinc/74/70/53/327747053.db2.gz RYSNUZBUAVOECL-LBPRGKRZSA-N 1 0 285.413 1.084 50 30 CDEARO CCOCCCNC(NCCc1nc(C)no1)=[NH+]C1CC1 ZINC000084801217 482507266 /nfs/dbraw/zinc/50/72/66/482507266.db2.gz FFZCWLPRMWOTNI-UHFFFAOYSA-N 1 0 295.387 1.045 50 30 CDEARO C#CCCC1(CCC(=O)N2CCO[C@@H](C[NH+](C)C)C2)N=N1 ZINC000952882046 910447240 /nfs/dbraw/zinc/44/72/40/910447240.db2.gz OWLULNRTJIBBAF-ZDUSSCGKSA-N 1 0 292.383 1.131 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[NH+](CC3CC3)CC2)N=N1 ZINC000952881794 910448140 /nfs/dbraw/zinc/44/81/40/910448140.db2.gz JKUANEGLOJZEPX-UHFFFAOYSA-N 1 0 288.395 1.896 50 30 CDEARO CNC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000042424739 932128793 /nfs/dbraw/zinc/12/87/93/932128793.db2.gz HUQAZUIALBLPBX-INIZCTEOSA-N 1 0 286.375 1.131 50 30 CDEARO C#CC[C@H]([NH2+][C@@H](C)Cc1ccccc1SC)C(N)=O ZINC000095940875 185036335 /nfs/dbraw/zinc/03/63/35/185036335.db2.gz FUSBVBLBDAJQFU-AAEUAGOBSA-N 1 0 276.405 1.806 50 30 CDEARO CCO[C@H]1C[C@H](NC(=[NH2+])NC2CC2)C12CCCC2 ZINC000097011880 185151779 /nfs/dbraw/zinc/15/17/79/185151779.db2.gz RNQVFBKDLIMTGG-RYUDHWBXSA-N 1 0 251.374 1.791 50 30 CDEARO CC[C@H](CNC(=[NH2+])N(C)C)Oc1cccc(F)c1 ZINC000084502657 362263921 /nfs/dbraw/zinc/26/39/21/362263921.db2.gz WWPHXIZHACMHIH-LLVKDONJSA-N 1 0 253.321 1.859 50 30 CDEARO CC(=O)N1CC[C@H]([NH2+]Cc2cccc(C#N)c2)[C@@H](C)C1 ZINC000089937551 347626465 /nfs/dbraw/zinc/62/64/65/347626465.db2.gz VWXOOWFRPJGELB-LRDDRELGSA-N 1 0 271.364 1.905 50 30 CDEARO C[C@H]1CCNC(=O)[C@@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000193567248 362953032 /nfs/dbraw/zinc/95/30/32/362953032.db2.gz QLOLTOFCQLDVGX-SMDDNHRTSA-N 1 0 273.336 1.051 50 30 CDEARO C[N@@H+]1CCN(S(=O)(=O)CCCC#N)CC12CCCCC2 ZINC000583651031 366008673 /nfs/dbraw/zinc/00/86/73/366008673.db2.gz DQPCJPYEOUYZGY-UHFFFAOYSA-N 1 0 299.440 1.570 50 30 CDEARO C[N+](C)(C)CC(=O)c1ccc2c(c1)OCCCO2 ZINC000004427143 356348911 /nfs/dbraw/zinc/34/89/11/356348911.db2.gz 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N#Cc1cc2n(n1)CCN(Cc1ccccc1OCCO)C2 ZINC000670456130 483033353 /nfs/dbraw/zinc/03/33/53/483033353.db2.gz HCAXJTHZGAFGMA-UHFFFAOYSA-N 1 0 298.346 1.142 50 30 CDEARO C[C@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)C1CCOCC1 ZINC000096492042 533820345 /nfs/dbraw/zinc/82/03/45/533820345.db2.gz DVNIKIIETSAOPL-ZDUSSCGKSA-N 1 0 293.411 1.734 50 30 CDEARO C[C@@H]1C[N@H+](C)CCN1C(=O)/C=C/c1ccccc1C#N ZINC000089937754 740311429 /nfs/dbraw/zinc/31/14/29/740311429.db2.gz SPLQHLQAJRXTOT-SBDDDAINSA-N 1 0 269.348 1.734 50 30 CDEARO C=CCOc1cccc(C(=O)N2C[C@@H]3[NH2+]CCO[C@H]3C2)c1 ZINC000952961382 910472460 /nfs/dbraw/zinc/47/24/60/910472460.db2.gz RKQANRFGBQRZJR-GJZGRUSLSA-N 1 0 288.347 1.064 50 30 CDEARO C=CCn1c(C[NH3+])nnc1Sc1ccnc(C)c1 ZINC000820505802 925527883 /nfs/dbraw/zinc/52/78/83/925527883.db2.gz KEDWPGQEITUNGJ-UHFFFAOYSA-N 1 0 261.354 1.777 50 30 CDEARO N#Cc1ccccc1C(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC000220519570 230397439 /nfs/dbraw/zinc/39/74/39/230397439.db2.gz RQVLMWBCUJJBLI-UHFFFAOYSA-N 1 0 299.374 1.495 50 30 CDEARO C=CC[C@H](C)[NH2+]Cc1cnc(N2CCN(C)CC2)nc1 ZINC000097228138 342204909 /nfs/dbraw/zinc/20/49/09/342204909.db2.gz MMLPWSHEXRMMCI-ZDUSSCGKSA-N 1 0 275.400 1.283 50 30 CDEARO CCNC(NCc1nc2cc(C)ccc2n1C)=[NH+]CC ZINC000183888794 362300277 /nfs/dbraw/zinc/30/02/77/362300277.db2.gz OXNAXNHYOOTIHK-UHFFFAOYSA-N 1 0 273.384 1.957 50 30 CDEARO O=C(NCC[NH+]1CCCCC1)c1ccc(/C=N/O)nc1 ZINC000000255980 355898953 /nfs/dbraw/zinc/89/89/53/355898953.db2.gz XTYWSRVFYKUFIP-GZTJUZNOSA-N 1 0 276.340 1.105 50 30 CDEARO COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1 ZINC000013686810 356353233 /nfs/dbraw/zinc/35/32/33/356353233.db2.gz DKXHROBSCZJNTE-LFIBNONCSA-N 1 0 294.424 1.587 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NCc2cccs2)n1 ZINC000019899355 356515311 /nfs/dbraw/zinc/51/53/11/356515311.db2.gz ULXMNLBQOICQGG-UHFFFAOYSA-N 1 0 261.354 1.891 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCCCC1 ZINC000023220005 356634238 /nfs/dbraw/zinc/63/42/38/356634238.db2.gz OIJISVGYKDZREA-GXTWGEPZSA-N 1 0 251.374 1.915 50 30 CDEARO CN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[N@@H+]1C ZINC000092665373 357743006 /nfs/dbraw/zinc/74/30/06/357743006.db2.gz GTDZVYWCJLWUKY-GOSISDBHSA-N 1 0 286.419 1.947 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCCSCC ZINC000426396708 360663634 /nfs/dbraw/zinc/66/36/34/360663634.db2.gz ZXPICHZAVGJUSV-UHFFFAOYSA-N 1 0 258.416 1.768 50 30 CDEARO C=CCNC(=O)c1cccc(OC)c1OCCC[NH3+] ZINC000299766676 200863305 /nfs/dbraw/zinc/86/33/05/200863305.db2.gz KKIDZQDDBVIWDD-UHFFFAOYSA-N 1 0 264.325 1.339 50 30 CDEARO C#C[C@](C)(CC)OC[C@@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000035354134 391382848 /nfs/dbraw/zinc/38/28/48/391382848.db2.gz HHHCNLPFZRQVIP-SOUVJXGZSA-N 1 0 253.386 1.898 50 30 CDEARO CC[N+]1(CC)CCOC(=O)[C@]1(O)Cc1ccccc1 ZINC000002403165 169791097 /nfs/dbraw/zinc/79/10/97/169791097.db2.gz OYUKIKXEJNMDBG-OAHLLOKOSA-N 1 0 264.345 1.331 50 30 CDEARO C=CCNC(=S)NC[C@H](c1ccccc1)[NH+](C)C ZINC000007637208 170294921 /nfs/dbraw/zinc/29/49/21/170294921.db2.gz SIHSPPQAIMLAMD-CYBMUJFWSA-N 1 0 263.410 1.939 50 30 CDEARO 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CCNC(NC[C@@H]1COC2(CCCCC2)O1)=[NH+]CC ZINC000195550225 342626765 /nfs/dbraw/zinc/62/67/65/342626765.db2.gz GZCXDHGZSGORNX-GFCCVEGCSA-N 1 0 269.389 1.637 50 30 CDEARO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCC[C@@H]1OC ZINC000195549336 342626789 /nfs/dbraw/zinc/62/67/89/342626789.db2.gz YEKILUUIFZBTPS-AAEUAGOBSA-N 1 0 265.357 1.760 50 30 CDEARO CCOc1ccc(CNC(=[NH2+])N2CCOCC2)cc1F ZINC000252493112 361847187 /nfs/dbraw/zinc/84/71/87/361847187.db2.gz MZLPHNMVFOGHTA-UHFFFAOYSA-N 1 0 281.331 1.371 50 30 CDEARO CN(C)C(=[NH+]CCNc1ccc([N+](=O)[O-])cc1)N(C)C ZINC000097212316 185565229 /nfs/dbraw/zinc/56/52/29/185565229.db2.gz NJUKGVHMIARQHV-UHFFFAOYSA-N 1 0 279.344 1.486 50 30 CDEARO C=CCc1c(C)[nH+]c(N)nc1N(C)CCn1ccnc1C ZINC000092028824 180309110 /nfs/dbraw/zinc/30/91/10/180309110.db2.gz SJZMRJYKLGPEMO-UHFFFAOYSA-N 1 0 286.383 1.737 50 30 CDEARO CC1(C)N=C(Nc2ccccc2Br)NC(=[NH2+])N1 ZINC000000228022 355898292 /nfs/dbraw/zinc/89/82/92/355898292.db2.gz ANIMRBIDQOFWIG-UHFFFAOYSA-N 1 0 296.172 1.890 50 30 CDEARO Cc1nc(NC(=[NH2+])Nc2ccc(F)cc2)[nH]c(=O)c1C ZINC000018097012 356467740 /nfs/dbraw/zinc/46/77/40/356467740.db2.gz DAXDSPPSGQIVDD-UHFFFAOYSA-N 1 0 275.287 1.584 50 30 CDEARO N#C[C@H](c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000019276060 356478839 /nfs/dbraw/zinc/47/88/39/356478839.db2.gz XVWJNCXBTLEMBD-GFCCVEGCSA-N 1 0 280.169 1.919 50 30 CDEARO COc1ccc(-c2cc(C#N)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000000540907 357221945 /nfs/dbraw/zinc/22/19/45/357221945.db2.gz NFSMEYMZCSXINM-UHFFFAOYSA-N 1 0 295.346 1.433 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(OC)cc2O)CC1 ZINC000097104296 357968458 /nfs/dbraw/zinc/96/84/58/357968458.db2.gz CLKOGMHTVVVCDL-UHFFFAOYSA-N 1 0 288.347 1.685 50 30 CDEARO CS(=O)(=O)N1CCC([NH2+][C@@H]2CCC[C@@H](C#N)C2)CC1 ZINC000192643950 358223412 /nfs/dbraw/zinc/22/34/12/358223412.db2.gz BFYTZLZEWSRDFZ-DGCLKSJQSA-N 1 0 285.413 1.082 50 30 CDEARO C=CC[C@@]1(CO)CCCN(c2cc(C)[nH+]c(N)n2)C1 ZINC000091493192 377909445 /nfs/dbraw/zinc/90/94/45/377909445.db2.gz GJEDDXKWRQTINP-CQSZACIVSA-N 1 0 262.357 1.522 50 30 CDEARO C=CCNC(=O)CC[N@H+]1CC[C@@](O)(c2ccccc2C)C1 ZINC000244659739 131084115 /nfs/dbraw/zinc/08/41/15/131084115.db2.gz HHZSDQZWHGRNPB-KRWDZBQOSA-N 1 0 288.391 1.581 50 30 CDEARO N#Cc1cccnc1N1CC[NH+](CCCCCO)CC1 ZINC000263803951 131335139 /nfs/dbraw/zinc/33/51/39/131335139.db2.gz UJSOMHXVYSBIQN-UHFFFAOYSA-N 1 0 274.368 1.238 50 30 CDEARO CN(C)c1ccc(/C=[NH+]/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006351340 170194614 /nfs/dbraw/zinc/19/46/14/170194614.db2.gz FOFUZVUFRSOHMQ-ZMTLZGASSA-N 1 0 266.366 1.359 50 30 CDEARO C[NH+](C)CCNC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000006756786 170241242 /nfs/dbraw/zinc/24/12/42/170241242.db2.gz OEQHEQMRQZDQNB-UHFFFAOYSA-N 1 0 278.381 1.792 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccc3c(c2)OCO3)n1 ZINC000020353385 171156525 /nfs/dbraw/zinc/15/65/25/171156525.db2.gz YXJJVZCBHGPLKQ-UHFFFAOYSA-N 1 0 299.334 1.558 50 30 CDEARO CC[C@](C)(C#CCN1CC[NH+](C)CC1)O[C@H]1CCCCO1 ZINC000020506530 171228672 /nfs/dbraw/zinc/22/86/72/171228672.db2.gz YCCZWIDPYFAPKR-DLBZAZTESA-N 1 0 294.439 1.949 50 30 CDEARO CN1CC[NH+](CCCCOc2ccc(C#N)cc2)CC1 ZINC000020653308 171269159 /nfs/dbraw/zinc/26/91/59/171269159.db2.gz AAPAPWFLZVIVPP-UHFFFAOYSA-N 1 0 273.380 1.965 50 30 CDEARO Cn1nnnc1SCCC[NH2+]CC#Cc1ccccc1 ZINC000004993810 527659371 /nfs/dbraw/zinc/65/93/71/527659371.db2.gz HSWJRJXYFSVBJM-UHFFFAOYSA-N 1 0 287.392 1.334 50 30 CDEARO CC[C@H](C(=O)NCc1ccc(C#N)cc1)[N@H+](C)CC ZINC000952970532 615607210 /nfs/dbraw/zinc/60/72/10/615607210.db2.gz RZILOZWGSLPSJN-CQSZACIVSA-N 1 0 259.353 1.905 50 30 CDEARO N#Cc1cnc(N2CC[NH2+][C@@H](c3cn[nH]c3)C2)c(Cl)c1 ZINC000952876862 910434525 /nfs/dbraw/zinc/43/45/25/910434525.db2.gz GUUIQNWGRLZLKD-GFCCVEGCSA-N 1 0 288.742 1.481 50 30 CDEARO CCC[N@@H+]1CCC[C@H](C(=O)N[C@@H](CC)CC#N)C1 ZINC000887268534 936940715 /nfs/dbraw/zinc/94/07/15/936940715.db2.gz ODBNZJSANYOUFA-STQMWFEESA-N 1 0 251.374 1.917 50 30 CDEARO COCCC[N@@H+]1CC[C@@H](CNc2cc(C#N)ccn2)C1 ZINC001506398646 975149252 /nfs/dbraw/zinc/14/92/52/975149252.db2.gz OZSKDVMZAOXWCW-AWEZNQCLSA-N 1 0 274.368 1.724 50 30 CDEARO CCC[C@@H]([NH3+])CNS(=O)(=O)c1cc(C#N)ccc1C ZINC000124920342 187161776 /nfs/dbraw/zinc/16/17/76/187161776.db2.gz QHXYZTYSOBMZDA-GFCCVEGCSA-N 1 0 281.381 1.272 50 30 CDEARO C=CC[C@]1(CO)CCC[N@@H+](CC(C)(C)N2CCOCC2)C1 ZINC000091604315 180203246 /nfs/dbraw/zinc/20/32/46/180203246.db2.gz KTTXKDXIDHFOKV-KRWDZBQOSA-N 1 0 296.455 1.748 50 30 CDEARO Cc1nnc([C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)[nH]1 ZINC000516255419 363052727 /nfs/dbraw/zinc/05/27/27/363052727.db2.gz DJDZNNXBQPGSEM-CQSZACIVSA-N 1 0 267.336 1.974 50 30 CDEARO CCCN(CC#Cc1ccccc1)C(=O)[C@H](C)[NH2+]C ZINC000055404834 283077515 /nfs/dbraw/zinc/07/75/15/283077515.db2.gz FQNHVTDNVZXWDR-AWEZNQCLSA-N 1 0 258.365 1.885 50 30 CDEARO CCNC(NCc1nnc(C(C)(C)C)s1)=[NH+]CC ZINC000195538680 363456869 /nfs/dbraw/zinc/45/68/69/363456869.db2.gz VLEMZDICNFGSMC-UHFFFAOYSA-N 1 0 269.418 1.911 50 30 CDEARO C=Cn1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000004672251 357695441 /nfs/dbraw/zinc/69/54/41/357695441.db2.gz GXWQFGJGUDLCNO-UHFFFAOYSA-N 1 0 258.257 1.667 50 30 CDEARO Cc1nc(CN2CCC[C@H](N(C)[C@H](C)CC#N)C2)no1 ZINC000257365878 359945811 /nfs/dbraw/zinc/94/58/11/359945811.db2.gz YWZPRCLYQCRAFK-YPMHNXCESA-N 1 0 277.372 1.576 50 30 CDEARO C[C@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@H]1C ZINC000247978411 360284051 /nfs/dbraw/zinc/28/40/51/360284051.db2.gz GPKLJTLVPADMLG-ZIAGYGMSSA-N 1 0 293.411 1.686 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SC[C@@H]1CC(CC)=NO1 ZINC000426405203 360664604 /nfs/dbraw/zinc/66/46/04/360664604.db2.gz WUSBXEPCVQUFGB-JTQLQIEISA-N 1 0 281.385 1.570 50 30 CDEARO CNC(NCc1ccc(-n2ccnc2C)c(F)c1)=[NH+]C ZINC000252480624 367557305 /nfs/dbraw/zinc/55/73/05/367557305.db2.gz CBMSGOACRZFADX-UHFFFAOYSA-N 1 0 275.331 1.615 50 30 CDEARO CC[N@@H+]1CC[C@@H]2[C@H](C1)OCCN2C(=O)C1(C#N)CCCC1 ZINC000253416465 373726151 /nfs/dbraw/zinc/72/61/51/373726151.db2.gz DFMBJPHZHZISDC-KGLIPLIRSA-N 1 0 291.395 1.392 50 30 CDEARO N#Cc1ccc(N[C@@H]2[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)nc1 ZINC000370737964 374400685 /nfs/dbraw/zinc/40/06/85/374400685.db2.gz OTCVUOXUCVJKEG-VQFNDLOPSA-N 1 0 290.370 1.917 50 30 CDEARO CCOc1cc(CNC(NC)=[NH+]C)ccc1OC(F)F ZINC000097199646 375152294 /nfs/dbraw/zinc/15/22/94/375152294.db2.gz XUBCYMJSERMUMI-UHFFFAOYSA-N 1 0 287.310 1.982 50 30 CDEARO CCC[C@@H]([NH3+])CNS(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000095432150 184982283 /nfs/dbraw/zinc/98/22/83/184982283.db2.gz YHRBRYREVXTEEQ-SNVBAGLBSA-N 1 0 285.344 1.103 50 30 CDEARO Cc1ccc(S(=O)(=O)O[C@@H]2C[NH+]3CCC2CC3)cc1 ZINC000001662395 292185375 /nfs/dbraw/zinc/18/53/75/292185375.db2.gz OCWRKTTWVBYXAQ-CQSZACIVSA-N 1 0 281.377 1.795 50 30 in-vitro CDEARO Cc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCC3)cc1C ZINC000006315220 170190650 /nfs/dbraw/zinc/19/06/50/170190650.db2.gz AIBDMEZDDJTEJX-UHFFFAOYSA-N 1 0 297.362 1.934 50 30 CDEARO CC(=O)[C@@]1(C)N(O)[C@H](C)C(c2cccs2)[N+]1=O ZINC000007787390 277098182 /nfs/dbraw/zinc/09/81/82/277098182.db2.gz AYARGMIJERENOD-HQJQHLMTSA-N 1 0 254.311 1.446 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@@H](C)[NH3+])[C@@H]1c1cccc(F)c1 ZINC000025180811 277933012 /nfs/dbraw/zinc/93/30/12/277933012.db2.gz OUTVBIQAZQDCHX-AMIZOPFISA-N 1 0 292.310 1.457 50 30 CDEARO Cc1c[nH+]ccc1N1CCN(Cc2cc(C#N)n(C)c2)CC1 ZINC000670469143 483061046 /nfs/dbraw/zinc/06/10/46/483061046.db2.gz KQENFIZTWKSRIU-UHFFFAOYSA-N 1 0 295.390 1.922 50 30 CDEARO OCC#Cc1csc(CN2CC[C@]3(C2)CCC[NH2+]C3)c1 ZINC000067695501 527520814 /nfs/dbraw/zinc/52/08/14/527520814.db2.gz KAVCRGMDALGVIL-MRXNPFEDSA-N 1 0 290.432 1.667 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)[C@@H]2CCCO2)CC1 ZINC000952989009 756164595 /nfs/dbraw/zinc/16/45/95/756164595.db2.gz RKNLUYRGWPSNDQ-HNNXBMFYSA-N 1 0 278.396 1.407 50 30 CDEARO N#Cc1cccc(C(=O)N2CC[NH+](C[C@H]3CCOC3)CC2)c1 ZINC000096454788 230377129 /nfs/dbraw/zinc/37/71/29/230377129.db2.gz BWWOSSBYDBEIKF-OAHLLOKOSA-N 1 0 299.374 1.353 50 30 CDEARO Cc1cc(C)cc(OCCNC(=[NH2+])N2CCOCC2)c1 ZINC000252489222 342382293 /nfs/dbraw/zinc/38/22/93/342382293.db2.gz JLHDTLFUQVNQRO-UHFFFAOYSA-N 1 0 277.368 1.329 50 30 CDEARO C=CCc1cc(C(=O)N[C@@H]2CC[N@H+](C)C2)ccc1OC ZINC000584900043 349361196 /nfs/dbraw/zinc/36/11/96/349361196.db2.gz LPOMOFVFEHJGSY-CQSZACIVSA-N 1 0 274.364 1.858 50 30 CDEARO Cc1cc(C)c(C(=O)C[n+]2cccc(C(N)=O)c2)c(C)c1 ZINC000004566440 356037204 /nfs/dbraw/zinc/03/72/04/356037204.db2.gz AHSUSGCTLLORNN-UHFFFAOYSA-O 1 0 283.351 1.881 50 30 CDEARO CNC(NC[C@H](c1ccc(F)cc1)N(C)C)=[NH+]C ZINC000241383306 283273064 /nfs/dbraw/zinc/27/30/64/283273064.db2.gz MUDOWKWEXWWTNL-GFCCVEGCSA-N 1 0 252.337 1.223 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCCCn1ccnc1C ZINC000426434854 360669191 /nfs/dbraw/zinc/66/91/91/360669191.db2.gz NUPNFBYJFFMGMY-UHFFFAOYSA-N 1 0 292.412 1.610 50 30 CDEARO CC1(C)CCC[C@](C)(C#CCN2CC[NH+](CCO)CC2)O1 ZINC000022917398 364539314 /nfs/dbraw/zinc/53/93/14/364539314.db2.gz IERCSOVXSKMBJS-QGZVFWFLSA-N 1 0 294.439 1.338 50 30 CDEARO FC(F)(F)c1cccc(OCC#CCN2CC[NH2+]CC2)c1 ZINC000023116729 364588516 /nfs/dbraw/zinc/58/85/16/364588516.db2.gz JYAXMQHLBXJATL-UHFFFAOYSA-N 1 0 298.308 1.993 50 30 CDEARO C#CCN(CC1CC1)C(=O)c1ccn2c[nH+]cc2c1 ZINC000095435587 374936234 /nfs/dbraw/zinc/93/62/34/374936234.db2.gz WVTGYRFJDGMQSD-UHFFFAOYSA-N 1 0 253.305 1.820 50 30 CDEARO CC[N@@H+]1CCCN([C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 ZINC000241368019 376019290 /nfs/dbraw/zinc/01/92/90/376019290.db2.gz MJJQIQPOGAUKIT-ZBFHGGJFSA-N 1 0 294.443 1.457 50 30 CDEARO COc1c2c(cc3c1[C@H](C#CCO)[N+](C)(C)CC3)OCO2 ZINC000012891692 393085194 /nfs/dbraw/zinc/08/51/94/393085194.db2.gz LHIOXXYKAYAEIY-LBPRGKRZSA-N 1 0 290.339 1.093 50 30 biogenic CDEARO C=C(Br)CN1CCC[C@H]1C[N@@H+](C)CCOC ZINC000096415669 393183439 /nfs/dbraw/zinc/18/34/39/393183439.db2.gz HGIRVNWNNZMKND-LBPRGKRZSA-N 1 0 291.233 1.938 50 30 CDEARO COc1ccc(CC(=[NH2+])Nn2cnnc2)cc1Cl ZINC000004772596 170014879 /nfs/dbraw/zinc/01/48/79/170014879.db2.gz XKFLHIPYARHWER-UHFFFAOYSA-N 1 0 265.704 1.303 50 30 CDEARO N#Cc1ccccc1CN1CC[C@](O)(C[NH+]2CCCCC2)C1 ZINC000077342012 177254571 /nfs/dbraw/zinc/25/45/71/177254571.db2.gz JJXSJQWLPKGDTK-SFHVURJKSA-N 1 0 299.418 1.981 50 30 CDEARO C=C(C)COc1ccccc1C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000067755597 518621721 /nfs/dbraw/zinc/62/17/21/518621721.db2.gz LGAFLXXMCBIXCG-CYBMUJFWSA-N 1 0 290.363 1.441 50 30 CDEARO C=CCC[C@@H](O)CN1CC[NH+](C2CCOCC2)CC1 ZINC000096473692 527455587 /nfs/dbraw/zinc/45/55/87/527455587.db2.gz HCFVOUGDSFYTSC-OAHLLOKOSA-N 1 0 268.401 1.110 50 30 CDEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH2+]CC2)C1=O ZINC000299776484 772028350 /nfs/dbraw/zinc/02/83/50/772028350.db2.gz CCKDSPJCMQEHGY-CQSZACIVSA-N 1 0 265.357 1.263 50 30 CDEARO C[NH+](C)CCCNC=C1C(=O)Oc2ccccc2C1=O ZINC000823693025 925722695 /nfs/dbraw/zinc/72/26/95/925722695.db2.gz BHYCKDFAXAEHRN-ZRDIBKRKSA-N 1 0 274.320 1.214 50 30 CDEARO CC(C)[C@H](C[NH+](C)C)NC(=O)CNc1ccc(C#N)cc1 ZINC000584906875 930653273 /nfs/dbraw/zinc/65/32/73/930653273.db2.gz VZQWEBBLQLDTRR-HNNXBMFYSA-N 1 0 288.395 1.673 50 30 CDEARO C#CCOc1ccc(C[N@H+]2CCCC[C@H]2C(=O)NC)cc1 ZINC000095982613 185053813 /nfs/dbraw/zinc/05/38/13/185053813.db2.gz VGYJNAIQTYFWHI-INIZCTEOSA-N 1 0 286.375 1.799 50 30 CDEARO CCNC(NCc1cccc(C(=O)OC)c1)=[NH+]CC ZINC000097227655 342204323 /nfs/dbraw/zinc/20/43/23/342204323.db2.gz QTUIKROEPWYBQH-UHFFFAOYSA-N 1 0 263.341 1.548 50 30 CDEARO C[C@H]1[C@H](c2ccccc2)C[C@@H]1NC(=[NH2+])N1CCOCC1 ZINC000097228179 342443146 /nfs/dbraw/zinc/44/31/46/342443146.db2.gz XVNHBOJDWQVQAZ-CFVMTHIKSA-N 1 0 273.380 1.826 50 30 CDEARO NC(=S)C(C(=O)Nc1ccccc1)[n+]1ccccc1 ZINC000033362773 344956581 /nfs/dbraw/zinc/95/65/81/344956581.db2.gz NWWQQDNXEJLNCQ-UHFFFAOYSA-O 1 0 272.353 1.627 50 30 CDEARO CC[C@@H]1CN(Cc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](C)O ZINC000106906663 186149519 /nfs/dbraw/zinc/14/95/19/186149519.db2.gz KVVWCYSAOGVUPS-WMLDXEAASA-N 1 0 287.407 1.835 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2ccc(C#N)cc2)C[C@H]1C ZINC000106840872 186139536 /nfs/dbraw/zinc/13/95/36/186139536.db2.gz UIYLBTCHMYMQQN-KGLIPLIRSA-N 1 0 273.380 1.445 50 30 CDEARO COc1ccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000013162047 356339893 /nfs/dbraw/zinc/33/98/93/356339893.db2.gz RFGPNAUFFJKFBA-UHFFFAOYSA-N 1 0 273.296 1.145 50 30 CDEARO CN1C[C@H](C[N@H+](C)Cc2ccc(C#N)cc2)CC1=O ZINC000216160082 356962579 /nfs/dbraw/zinc/96/25/79/356962579.db2.gz RDHFOUGTAPWHOF-AWEZNQCLSA-N 1 0 257.337 1.468 50 30 CDEARO CC(C)[C@H](O)C[NH+]1CCN(c2ccsc2C#N)CC1 ZINC000595636766 358649661 /nfs/dbraw/zinc/64/96/61/358649661.db2.gz IWVDWWCWIHLGRM-CYBMUJFWSA-N 1 0 279.409 1.759 50 30 CDEARO C=CCc1cccc(OC)c1OCCC[NH2+]CCO ZINC000003003748 359547757 /nfs/dbraw/zinc/54/77/57/359547757.db2.gz XMTMRYIVOXRZQI-UHFFFAOYSA-N 1 0 265.353 1.775 50 30 CDEARO C=CCc1cc(OC)ccc1OCCOCCNCC[NH3+] ZINC000020117889 364089440 /nfs/dbraw/zinc/08/94/40/364089440.db2.gz KDIMKPUDIPFWFF-UHFFFAOYSA-N 1 0 294.395 1.367 50 30 CDEARO CCOc1ccc2c(C)nc(NC(=[NH2+])NC)nc2c1 ZINC000017162820 367030725 /nfs/dbraw/zinc/03/07/25/367030725.db2.gz VDTQTLZEVUOCBE-UHFFFAOYSA-N 1 0 259.313 1.503 50 30 biogenic CDEARO CNC(NCCc1nc(C(C)(C)C)cs1)=[NH+]C ZINC000253417653 373725288 /nfs/dbraw/zinc/72/52/88/373725288.db2.gz FQJTUDVWVSLZMY-UHFFFAOYSA-N 1 0 254.403 1.778 50 30 CDEARO N=C(NOC(=O)c1ccc(F)cc1)c1cccnc1 ZINC000004171307 377275608 /nfs/dbraw/zinc/27/56/08/377275608.db2.gz VJLCNBBJJVGYIB-UHFFFAOYSA-N 1 0 259.240 1.698 50 30 CDEARO N#Cc1ccnc(N2CCC[C@H](C[NH+]3CCOCC3)C2)c1 ZINC000286304250 390196439 /nfs/dbraw/zinc/19/64/39/390196439.db2.gz DSUIARBHHRJQHL-OAHLLOKOSA-N 1 0 286.379 1.502 50 30 CDEARO CC[N@@H+]1CC[C@H](N(C)S(=O)(=O)CCCC#N)C[C@@H]1C ZINC000096419770 390513076 /nfs/dbraw/zinc/51/30/76/390513076.db2.gz XLJSZPLWUJABGE-STQMWFEESA-N 1 0 287.429 1.425 50 30 CDEARO COc1c2c(cc3c1[C@H](C#C[C@H](C)O)N(C)CC3)OCO2 ZINC000034118419 390964313 /nfs/dbraw/zinc/96/43/13/390964313.db2.gz DBTOSWJNZNWOMZ-JQWIXIFHSA-N 1 0 289.331 1.337 50 30 biogenic CDEARO C=C(Br)CN1CCC[C@@H]1C[N@@H+](C)CCOC ZINC000096415670 393183739 /nfs/dbraw/zinc/18/37/39/393183739.db2.gz HGIRVNWNNZMKND-GFCCVEGCSA-N 1 0 291.233 1.938 50 30 CDEARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)N[C@](C)(C#N)C2CC2)C1 ZINC000241231158 288475397 /nfs/dbraw/zinc/47/53/97/288475397.db2.gz KSOHMLRYHIBOBT-LALPHHSUSA-N 1 0 263.385 1.773 50 30 CDEARO CNC(NCCCN(C)c1ccccc1F)=[NH+]C ZINC000241775921 290331848 /nfs/dbraw/zinc/33/18/48/290331848.db2.gz RQEVMUBENRANGU-UHFFFAOYSA-N 1 0 252.337 1.447 50 30 CDEARO N#C[C@H]1CC[C@H]([NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)C1 ZINC000293272124 328275023 /nfs/dbraw/zinc/27/50/23/328275023.db2.gz YAPHIPUJEZKMLA-BBRMVZONSA-N 1 0 298.390 1.600 50 30 CDEARO Cc1cc([C@H]2CCC[N@H+](CCn3cc(C#N)cn3)C2)[nH]n1 ZINC000084111263 483248204 /nfs/dbraw/zinc/24/82/04/483248204.db2.gz QQWZDYPDSXFWEP-AWEZNQCLSA-N 1 0 284.367 1.666 50 30 CDEARO C[N@@H+](Cc1cc(C#CCO)cs1)CC1CCOCC1 ZINC000111168364 777829470 /nfs/dbraw/zinc/82/94/70/777829470.db2.gz XVFSQFJPPVWOTC-UHFFFAOYSA-N 1 0 279.405 1.950 50 30 CDEARO CC(C)[NH+]1CCN(c2ccc([N+](=O)[O-])c(N)c2C#N)CC1 ZINC000585132885 362057128 /nfs/dbraw/zinc/05/71/28/362057128.db2.gz DCPQPNYDEXXSTI-UHFFFAOYSA-N 1 0 289.339 1.579 50 30 CDEARO CCNC(NC[C@@H]1CCCN(c2ncccn2)C1)=[NH+]CC ZINC000093882618 345565780 /nfs/dbraw/zinc/56/57/80/345565780.db2.gz GOUGFMKNEVWAFF-ZDUSSCGKSA-N 1 0 290.415 1.268 50 30 CDEARO CNC(NC[C@H](C)c1nc(-c2ccccc2)no1)=[NH+]C ZINC000089584582 179824867 /nfs/dbraw/zinc/82/48/67/179824867.db2.gz XHDIQVDKEJTDHJ-JTQLQIEISA-N 1 0 273.340 1.635 50 30 CDEARO C[NH+]1CCN(CC#C[C@]2(C)CCCC(C)(C)O2)CC1 ZINC000019933810 282943321 /nfs/dbraw/zinc/94/33/21/282943321.db2.gz OECYDKRJPFXCND-INIZCTEOSA-N 1 0 264.413 1.975 50 30 CDEARO CC1(C)CCc2ccccc2[C@H]1[NH2+]CC(=O)NCC#N ZINC000097373702 356094620 /nfs/dbraw/zinc/09/46/20/356094620.db2.gz PAQRUDSATOKARD-OAHLLOKOSA-N 1 0 271.364 1.929 50 30 CDEARO C[C@@H]1C[NH+](CCO[C@@H]2CCCCO2)C[C@@H](C)N1CC#N ZINC000585116106 358116286 /nfs/dbraw/zinc/11/62/86/358116286.db2.gz HLKQHQMGANGQMW-RBSFLKMASA-N 1 0 281.400 1.448 50 30 CDEARO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000195539836 358559806 /nfs/dbraw/zinc/55/98/06/358559806.db2.gz UPPNLRLUBSZXQM-ZIAGYGMSSA-N 1 0 266.385 1.400 50 30 CDEARO CC(NCC[NH+](C)C)=C1C(=O)c2ccccc2C1=O ZINC000100936895 358837656 /nfs/dbraw/zinc/83/76/56/358837656.db2.gz YAQCNMPAIWGNMF-UHFFFAOYSA-N 1 0 258.321 1.491 50 30 CDEARO CNC(NC[C@@H](C)c1nc(-c2ccccc2)no1)=[NH+]C ZINC000089584585 360493471 /nfs/dbraw/zinc/49/34/71/360493471.db2.gz XHDIQVDKEJTDHJ-SNVBAGLBSA-N 1 0 273.340 1.635 50 30 CDEARO C=CCNc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] ZINC000004344182 360776147 /nfs/dbraw/zinc/77/61/47/360776147.db2.gz AXBRCMLWHVVQQZ-UHFFFAOYSA-N 1 0 262.313 1.602 50 30 CDEARO NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000017252754 364008180 /nfs/dbraw/zinc/00/81/80/364008180.db2.gz NNIVQJNBNHLFCM-UHFFFAOYSA-O 1 0 260.292 1.013 50 30 CDEARO CNC(NC[C@H](C)Oc1ccccc1Cl)=[NH+]C ZINC000252485463 367569533 /nfs/dbraw/zinc/56/95/33/367569533.db2.gz GWBFKPFYHIGQAF-VIFPVBQESA-N 1 0 255.749 1.902 50 30 CDEARO C#CCOc1ccc(C[NH2+][C@@H](C)CC(=O)NC)cc1 ZINC000295213087 369657979 /nfs/dbraw/zinc/65/79/79/369657979.db2.gz LWNOSRGHROAAEB-LBPRGKRZSA-N 1 0 260.337 1.313 50 30 CDEARO CCn1cc(CN2CC[C@@H](C[NH+](C)C)C2)cc1C#N ZINC000670440017 482984511 /nfs/dbraw/zinc/98/45/11/482984511.db2.gz QYUQZKYGXCOBOT-ZDUSSCGKSA-N 1 0 260.385 1.763 50 30 CDEARO CC[C@H]1CN(c2cccc(F)c2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906086 373789949 /nfs/dbraw/zinc/78/99/49/373789949.db2.gz BFKZWUOXQAXKDO-STQMWFEESA-N 1 0 291.370 1.979 50 30 CDEARO C=CCn1cc(C[NH2+][C@H](C)Cn2cccn2)c(C)n1 ZINC000055132811 391600501 /nfs/dbraw/zinc/60/05/01/391600501.db2.gz ICJLYUNBYHJMGC-GFCCVEGCSA-N 1 0 259.357 1.752 50 30 CDEARO C/[NH+]=C(/SC)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000252540593 391609855 /nfs/dbraw/zinc/60/98/55/391609855.db2.gz PPQBDFXUHCNOQC-JLHYYAGUSA-N 1 0 273.402 1.888 50 30 CDEARO C=CCNC(=O)CC[N@@H+](C)Cc1ccc2nonc2c1 ZINC000244708298 131084497 /nfs/dbraw/zinc/08/44/97/131084497.db2.gz KREQGFRSICARFR-UHFFFAOYSA-N 1 0 274.324 1.347 50 30 CDEARO Cc1cc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)nc(C)c1C#N ZINC000095384556 393144930 /nfs/dbraw/zinc/14/49/30/393144930.db2.gz SWSPAKQAVVDKSE-BBRMVZONSA-N 1 0 286.379 1.121 50 30 CDEARO C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C ZINC000001999544 169766404 /nfs/dbraw/zinc/76/64/04/169766404.db2.gz CEMAWMOMDPGJMB-ZDUSSCGKSA-N 1 0 265.353 1.989 50 30 world CDEARO Cc1ccc(N(CC#N)C(=O)C[n+]2ccn(C)c2)cc1 ZINC000003269764 169874208 /nfs/dbraw/zinc/87/42/08/169874208.db2.gz OYZFCXBVQYSWMW-UHFFFAOYSA-N 1 0 269.328 1.178 50 30 CDEARO C[NH+]1CCN(CCCOc2ccc(C#N)cc2)CC1 ZINC000020653291 171268691 /nfs/dbraw/zinc/26/86/91/171268691.db2.gz SSLWZCMPRPKRMG-UHFFFAOYSA-N 1 0 259.353 1.575 50 30 CDEARO COC(=O)C[N+]1=Cc2cc(OC)c(OC)cc2CC1(C)C ZINC000001763165 277069808 /nfs/dbraw/zinc/06/98/08/277069808.db2.gz PDAYEFBKISHTLV-UHFFFAOYSA-N 1 0 292.355 1.643 50 30 biogenic CDEARO CCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000001727007 520095976 /nfs/dbraw/zinc/09/59/76/520095976.db2.gz FAPJKQBFSSVVDA-UHFFFAOYSA-O 1 0 265.333 1.197 50 30 CDEARO C=CCC(C)(C)CN1C[C@H]([NH3+])C[C@H]1C(=O)N(CC)CC ZINC000067894814 518686904 /nfs/dbraw/zinc/68/69/04/518686904.db2.gz WNGJXFBYFVDJAD-KGLIPLIRSA-N 1 0 281.444 1.859 50 30 CDEARO C#CCCC1(CCC(=O)N[C@H]2CC[N@@H+](C3CC3)C2)N=N1 ZINC000952882119 910448352 /nfs/dbraw/zinc/44/83/52/910448352.db2.gz LNTKBZJUBMKMMM-LBPRGKRZSA-N 1 0 274.368 1.695 50 30 CDEARO C[NH+]=C(NCc1cccc(N(C)C)c1)N[C@H](C)COC ZINC000095959576 935000285 /nfs/dbraw/zinc/00/02/85/935000285.db2.gz RZVZAFWSMJPIQC-GFCCVEGCSA-N 1 0 278.400 1.453 50 30 CDEARO C=CCC[C@H](O)C[N@H+]1CCCN(C(=O)C(C)C)CC1 ZINC000095966205 185045820 /nfs/dbraw/zinc/04/58/20/185045820.db2.gz QKWQFLPJWQJKAJ-AWEZNQCLSA-N 1 0 268.401 1.504 50 30 CDEARO CCc1nnc(N2CC([NH+](C)C)C2)c(C#N)c1CC ZINC000095986693 185056801 /nfs/dbraw/zinc/05/68/01/185056801.db2.gz YENKGFRTFIFLCZ-UHFFFAOYSA-N 1 0 259.357 1.223 50 30 CDEARO C[C@@H]1C[C@H]1[NH+]=C(NCC(=O)N(C)C)NCc1ccccc1 ZINC000097212520 342217441 /nfs/dbraw/zinc/21/74/41/342217441.db2.gz URIWKVAWICUNLC-TZMCWYRMSA-N 1 0 288.395 1.218 50 30 CDEARO N#Cc1ccc(N2CCC[C@@H](C[N@H+]3CC[C@H](O)C3)C2)nc1 ZINC000585132630 342215270 /nfs/dbraw/zinc/21/52/70/342215270.db2.gz HIVHARBXBXKQQN-GJZGRUSLSA-N 1 0 286.379 1.236 50 30 CDEARO CC[C@@H]1CN(Cc2ccccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906652 186149591 /nfs/dbraw/zinc/14/95/91/186149591.db2.gz KDQLUAJWIFNHOB-WMLDXEAASA-N 1 0 287.407 1.835 50 30 CDEARO CCNC(NCCc1ccc2c(c1)OCO2)=[NH+]CC ZINC000195529753 363445977 /nfs/dbraw/zinc/44/59/77/363445977.db2.gz MMINOQCCBKYRHA-UHFFFAOYSA-N 1 0 263.341 1.533 50 30 CDEARO CN(C)c1ccc(NC2=[NH+]C3(CCCC3)NC(=N)N2)cc1 ZINC000019333127 356480989 /nfs/dbraw/zinc/48/09/89/356480989.db2.gz UARGFBRILIUEBX-UHFFFAOYSA-N 1 0 286.383 1.728 50 30 CDEARO C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1[C@@H]1C=CCCC1 ZINC000247444369 358327121 /nfs/dbraw/zinc/32/71/21/358327121.db2.gz SGCANYZPBFVNOV-UONOGXRCSA-N 1 0 283.379 1.967 50 30 CDEARO CC[N@@H+]1CCCN(Cc2ccc(C#CCO)s2)CC1 ZINC000216307025 361598138 /nfs/dbraw/zinc/59/81/38/361598138.db2.gz KFCCHFWNCKIXCY-UHFFFAOYSA-N 1 0 278.421 1.620 50 30 CDEARO COCC[N@H+](Cc1ccc(C#N)cc1)[C@@H]1CCOC1 ZINC000253418061 373727965 /nfs/dbraw/zinc/72/79/65/373727965.db2.gz IMJHWTNDEZNGNH-OAHLLOKOSA-N 1 0 260.337 1.796 50 30 CDEARO N#Cc1cccc(CNc2cc([C@H]3C[C@@H]([NH3+])C3)nc(N)n2)c1 ZINC000252518172 374155270 /nfs/dbraw/zinc/15/52/70/374155270.db2.gz AFIWUEYHTHXPHF-BETUJISGSA-N 1 0 294.362 1.747 50 30 CDEARO N#Cc1ccc(OC[C@@H](O)C[NH2+]C2CCC(O)CC2)cc1 ZINC000003381563 375672792 /nfs/dbraw/zinc/67/27/92/375672792.db2.gz HKIGMMINXURUAK-NRXISQOPSA-N 1 0 290.363 1.191 50 30 CDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(C)(C#N)CC1 ZINC000670470926 483074284 /nfs/dbraw/zinc/07/42/84/483074284.db2.gz KMYSSMGNRRAJNN-ZDUSSCGKSA-N 1 0 261.369 1.789 50 30 CDEARO C#CC1(NC(=O)[C@@H]2CC[N@@H+](CCOC)C2)CCCCC1 ZINC000065381695 378508117 /nfs/dbraw/zinc/50/81/17/378508117.db2.gz UIVFUYZQEIXJEY-CQSZACIVSA-N 1 0 278.396 1.407 50 30 CDEARO OCCC#Cc1ccc([C@@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000065398817 378508955 /nfs/dbraw/zinc/50/89/55/378508955.db2.gz OQLRATVXWVRRJF-HNNXBMFYSA-N 1 0 267.332 1.379 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)Cn2nc(C)cc2C)CC1 ZINC000096182298 256795128 /nfs/dbraw/zinc/79/51/28/256795128.db2.gz FTLDEVNTPYQKOP-UHFFFAOYSA-N 1 0 276.384 1.267 50 30 CDEARO C=CCNC(=O)CC[N@@H+](C)[C@H](C)Cc1ccccn1 ZINC000244715894 131084616 /nfs/dbraw/zinc/08/46/16/131084616.db2.gz LEDMTSULANRTNY-CYBMUJFWSA-N 1 0 261.369 1.637 50 30 CDEARO Cc1c(C[NH2+]CC2(O)CCCCC2)cc(C#N)n1C ZINC000102426198 397605456 /nfs/dbraw/zinc/60/54/56/397605456.db2.gz GHNSDPDSJQNGFV-UHFFFAOYSA-N 1 0 261.369 1.990 50 30 CDEARO CC[NH+]1CCN(CCCOc2ccc(C#N)cc2)CC1 ZINC000020406290 171182050 /nfs/dbraw/zinc/18/20/50/171182050.db2.gz ONVOXGPKBOQJPE-UHFFFAOYSA-N 1 0 273.380 1.965 50 30 CDEARO CC[NH+]=C(NCC1CC1)N1CCC(OCC)CC1 ZINC000083867753 483215488 /nfs/dbraw/zinc/21/54/88/483215488.db2.gz ZEZIOCPZJBERCM-UHFFFAOYSA-N 1 0 253.390 1.863 50 30 CDEARO CN(CC#N)C(=O)c1cccc(C[NH+]2CCCC2)c1 ZINC000069527514 522417649 /nfs/dbraw/zinc/41/76/49/522417649.db2.gz UEIJBFILXGUXEZ-UHFFFAOYSA-N 1 0 257.337 1.878 50 30 CDEARO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000952967581 615993982 /nfs/dbraw/zinc/99/39/82/615993982.db2.gz LALJWHNIMJORJZ-LBPRGKRZSA-N 1 0 290.363 1.178 50 30 CDEARO C=CC[NH2+]C[C@@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000015074430 935532702 /nfs/dbraw/zinc/53/27/02/935532702.db2.gz VICZVTAKJUTNSI-INIZCTEOSA-N 1 0 292.354 1.455 50 30 CDEARO CSCC[NH+]1CCN(Cc2c[nH]c(C#N)c2)CC1 ZINC001506423629 975159242 /nfs/dbraw/zinc/15/92/42/975159242.db2.gz JKVZSGCQWWBJSQ-UHFFFAOYSA-N 1 0 264.398 1.367 50 30 CDEARO C[C@@H](CNC(=[NH2+])N1CCOCC1)COCc1ccccc1 ZINC000095948347 185038793 /nfs/dbraw/zinc/03/87/93/185038793.db2.gz IADGMHMTYXVJFM-AWEZNQCLSA-N 1 0 291.395 1.486 50 30 CDEARO [NH2+]=C(NC[C@@H]1CC(=O)Nc2ccccc21)NC1CC1 ZINC000095964071 185045054 /nfs/dbraw/zinc/04/50/54/185045054.db2.gz PJCQIBMJVKXNMY-VIFPVBQESA-N 1 0 258.325 1.179 50 30 CDEARO CCNC(NCCCc1c(C)nn(C)c1C)=[NH+]CC ZINC000091517872 342175990 /nfs/dbraw/zinc/17/59/90/342175990.db2.gz JTASVTRJBBRHGJ-UHFFFAOYSA-N 1 0 265.405 1.545 50 30 CDEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)[N+]1=O ZINC000002397371 539107192 /nfs/dbraw/zinc/10/71/92/539107192.db2.gz VUHVBUZVZYEYDM-LBPRGKRZSA-N 1 0 252.270 1.368 50 30 CDEARO N#Cc1ccccc1CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000097602156 356217228 /nfs/dbraw/zinc/21/72/28/356217228.db2.gz XFINLRFYZGKWHL-HOTGVXAUSA-N 1 0 271.364 1.199 50 30 CDEARO CNC(=[NH+]C)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000012416495 356299522 /nfs/dbraw/zinc/29/95/22/356299522.db2.gz WWWFSXZJZOLPIF-JTQLQIEISA-N 1 0 295.339 1.396 50 30 CDEARO Cc1ccc(OCCCCNC(=[NH2+])N2CCOCC2)cc1 ZINC000097001282 358070631 /nfs/dbraw/zinc/07/06/31/358070631.db2.gz XFKNYFXJTSCWKS-UHFFFAOYSA-N 1 0 291.395 1.801 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)c1ncnc2c1cnn2C ZINC000521398366 359969491 /nfs/dbraw/zinc/96/94/91/359969491.db2.gz BACJPAWQVBWDIU-UHFFFAOYSA-N 1 0 274.372 1.307 50 30 CDEARO CNC(NC[C@@H](C)Cc1ccc(OC)c(OC)c1)=[NH+]C ZINC000252506917 367652063 /nfs/dbraw/zinc/65/20/63/367652063.db2.gz WDDVCIIJFWXKCT-NSHDSACASA-N 1 0 279.384 1.677 50 30 CDEARO [NH2+]=C(NCCOCc1ccc(Cl)cc1)N1CCOCC1 ZINC000124870735 374166013 /nfs/dbraw/zinc/16/60/13/374166013.db2.gz UGEYULWVKPSSRM-UHFFFAOYSA-N 1 0 297.786 1.504 50 30 CDEARO COc1cc(OC)c(C(C)=NNC(N)=[NH2+])cc1Cl ZINC000254744150 375412529 /nfs/dbraw/zinc/41/25/29/375412529.db2.gz ROLSYRXZCIKMRF-UHFFFAOYSA-N 1 0 270.720 1.564 50 30 CDEARO C=CCNC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 ZINC000030967241 375704967 /nfs/dbraw/zinc/70/49/67/375704967.db2.gz MEXGBTHXYKAAPF-UHFFFAOYSA-N 1 0 277.324 1.719 50 30 CDEARO CC(C)(C)[C@@H](O)C[C@H](CO)[NH2+]Cc1ccc(C#N)cc1 ZINC000283954646 390575440 /nfs/dbraw/zinc/57/54/40/390575440.db2.gz KILCVUXGBIGDCU-CABCVRRESA-N 1 0 276.380 1.806 50 30 CDEARO CCC[NH+]1CCN(CC(=O)Nc2nncs2)CC1 ZINC000020595203 171264112 /nfs/dbraw/zinc/26/41/12/171264112.db2.gz UKHPFCRZQMQPJW-UHFFFAOYSA-N 1 0 269.374 1.154 50 30 CDEARO CN1C[C@@H](C[N@H+](C)Cc2ccc(C#CCO)s2)CC1=O ZINC000670462937 483051792 /nfs/dbraw/zinc/05/17/92/483051792.db2.gz BDEWJAYDOVWYHS-GFCCVEGCSA-N 1 0 292.404 1.002 50 30 CDEARO C=C(C)COc1ccccc1C[NH2+]CCS(=O)(=O)NC ZINC000055360382 518621202 /nfs/dbraw/zinc/62/12/02/518621202.db2.gz FVBOOXSMTBLISL-UHFFFAOYSA-N 1 0 298.408 1.280 50 30 CDEARO C=CC[C@H](CC)NC(=O)N[C@H](C)CN1CC[NH+](C)CC1 ZINC000252483747 534373251 /nfs/dbraw/zinc/37/32/51/534373251.db2.gz FHUKGRPJOVBFOG-KGLIPLIRSA-N 1 0 282.432 1.276 50 30 CDEARO CC(=O)N[C@H]1CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644633 1161946908 /nfs/dbraw/zinc/94/69/08/1161946908.db2.gz OYRLFOPNRADGAC-AWEZNQCLSA-N 1 0 292.404 1.192 50 30 CDEARO Cc1cc(C[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@H]2O)on1 ZINC001704300695 1177680833 /nfs/dbraw/zinc/68/08/33/1177680833.db2.gz YLQMLSIDPURQPW-NVXWUHKLSA-N 1 0 297.358 1.890 50 30 CDEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCC(=O)OCC ZINC000014879616 784133177 /nfs/dbraw/zinc/13/31/77/784133177.db2.gz HRSNZGULDZMVLP-GFCCVEGCSA-N 1 0 268.357 1.096 50 30 CDEARO N#Cc1cncc(N[C@@H]2[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)n1 ZINC000401199537 940865118 /nfs/dbraw/zinc/86/51/18/940865118.db2.gz CMSUJXIVWZJSEE-QLPKVWCKSA-N 1 0 291.358 1.891 50 30 CDEARO C[C@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)CC1(C#N)CC1 ZINC000188230049 357605884 /nfs/dbraw/zinc/60/58/84/357605884.db2.gz CLNLXOUBQRHQBO-QWHCGFSZSA-N 1 0 299.440 1.330 50 30 CDEARO C[C@@H]1C[N@H+](C)CCN1C(=O)/C=C\c1ccccc1C#N ZINC000098055840 358204923 /nfs/dbraw/zinc/20/49/23/358204923.db2.gz SPLQHLQAJRXTOT-MEJMFZKBSA-N 1 0 269.348 1.734 50 30 CDEARO [NH2+]=C(N[C@@H]1COc2ccccc21)N1CCSCC1 ZINC000097377508 358207663 /nfs/dbraw/zinc/20/76/63/358207663.db2.gz ULSRMCXCDLJTIM-LLVKDONJSA-N 1 0 263.366 1.484 50 30 CDEARO C[C@@H]1C[N@H+](C)CCN1CCC(=O)Nc1sccc1C#N ZINC000089939226 366974309 /nfs/dbraw/zinc/97/43/09/366974309.db2.gz PITGPPKPVYQOKH-LLVKDONJSA-N 1 0 292.408 1.584 50 30 CDEARO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(C#N)n(C)c2C)C1 ZINC000089983576 367001482 /nfs/dbraw/zinc/00/14/82/367001482.db2.gz BMASAJGMXLWMEH-ZDUSSCGKSA-N 1 0 289.379 1.980 50 30 CDEARO CC[C@@H]1CN(c2ncccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906088 373790054 /nfs/dbraw/zinc/79/00/54/373790054.db2.gz XTVHYXFWMWTSKE-GXTWGEPZSA-N 1 0 274.368 1.235 50 30 CDEARO CNC(NC[C@H](C)CN(C)C(=O)OC(C)(C)C)=[NH+]C ZINC000111994683 374208414 /nfs/dbraw/zinc/20/84/14/374208414.db2.gz UGOQCPYBQQARLV-JTQLQIEISA-N 1 0 272.393 1.284 50 30 CDEARO CC[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1[NH+](C)C ZINC000089948337 541983095 /nfs/dbraw/zinc/98/30/95/541983095.db2.gz VGTOQZODRUWDMY-OLZOCXBDSA-N 1 0 263.385 1.869 50 30 CDEARO C[N@H+](CC(=O)NCC#N)[C@H]1CCCN(c2ccccc2)C1 ZINC000096444954 375101186 /nfs/dbraw/zinc/10/11/86/375101186.db2.gz SXOYMOLMULETGL-HNNXBMFYSA-N 1 0 286.379 1.227 50 30 CDEARO CNC(=[NH2+])SCc1cc([N+](=O)[O-])ccc1OC ZINC000029496694 375415210 /nfs/dbraw/zinc/41/52/10/375415210.db2.gz ICPIHQYPPATANN-UHFFFAOYSA-N 1 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/nfs/dbraw/zinc/78/88/39/397788839.db2.gz YOZNPWFWQICLGN-UHFFFAOYSA-N 1 0 258.281 1.750 50 30 CDEARO CCOC(=O)c1ccccc1NC(=O)C[n+]1ccn(C)c1 ZINC000006047563 170171757 /nfs/dbraw/zinc/17/17/57/170171757.db2.gz MDBRWCPKJSWFOK-UHFFFAOYSA-O 1 0 288.327 1.128 50 30 CDEARO C=CCOC[C@H](O)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020725463 171270506 /nfs/dbraw/zinc/27/05/06/171270506.db2.gz SSMIJNRTYDPYTP-QGZVFWFLSA-N 1 0 290.407 1.368 50 30 CDEARO CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@@]2(C)S1 ZINC000002405071 281354234 /nfs/dbraw/zinc/35/42/34/281354234.db2.gz PJZWBVRQGOCDFZ-SNVBAGLBSA-N 1 0 278.444 1.903 50 30 CDEARO C[N@H+]1[C@@H]2CC[C@H]1CC1(C2)C(C#N)(C#N)C1(C#N)C#N ZINC000004744793 290316629 /nfs/dbraw/zinc/31/66/29/290316629.db2.gz ITLZHXBBBAGPSZ-PHIMTYICSA-N 1 0 251.293 1.310 50 30 CDEARO CC[N@H+](C)C1(CNC(=O)c2ccc(C#N)nc2)CCCC1 ZINC000534653711 328338531 /nfs/dbraw/zinc/33/85/31/328338531.db2.gz OKYMOAPUUQMJQY-UHFFFAOYSA-N 1 0 286.379 1.948 50 30 CDEARO COc1ccccc1CNC(=O)C[n+]1ccccc1 ZINC000003252096 524467749 /nfs/dbraw/zinc/46/77/49/524467749.db2.gz KQICXSAFOMWTPQ-UHFFFAOYSA-O 1 0 257.313 1.299 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@H]2CCC[N@H+]2C)N=N1 ZINC000952883096 910452375 /nfs/dbraw/zinc/45/23/75/910452375.db2.gz QRVLITJYPGGAIE-GFCCVEGCSA-N 1 0 262.357 1.553 50 30 CDEARO CC(C)(C)[N@@H+]1CC[C@@H](Nc2ncc(C#N)c(N)n2)C1 ZINC000826799181 925917915 /nfs/dbraw/zinc/91/79/15/925917915.db2.gz BWDHEPMDDUFPJH-SNVBAGLBSA-N 1 0 260.345 1.215 50 30 CDEARO COC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccc(C#N)o1)C2 ZINC000096009050 185064011 /nfs/dbraw/zinc/06/40/11/185064011.db2.gz KAEJARGWAHANKY-IAQYHMDHSA-N 1 0 274.320 1.926 50 30 CDEARO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCO[C@H](C)C1 ZINC000195548604 342626752 /nfs/dbraw/zinc/62/67/52/342626752.db2.gz LHYDMVPZHJFCTA-VXGBXAGGSA-N 1 0 265.357 1.760 50 30 CDEARO [NH2+]=C(NCc1ccnc(-n2ccnc2)c1)N1CCCCCC1 ZINC000097228059 342217349 /nfs/dbraw/zinc/21/73/49/342217349.db2.gz LGYLJQKYCWOFDX-UHFFFAOYSA-N 1 0 298.394 1.958 50 30 CDEARO CNC(=[NH+]C)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000002189251 355963346 /nfs/dbraw/zinc/96/33/46/355963346.db2.gz OFAJUJNLBBVUBT-SNVBAGLBSA-N 1 0 277.349 1.257 50 30 CDEARO CC(=O)Nc1cccc(NC(=O)C[n+]2ccccc2C)c1 ZINC000013141406 356339338 /nfs/dbraw/zinc/33/93/38/356339338.db2.gz JRDCEESQSXGCTM-UHFFFAOYSA-O 1 0 284.339 1.880 50 30 CDEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCN(CCO)CC2)CC1 ZINC000019634485 364079884 /nfs/dbraw/zinc/07/98/84/364079884.db2.gz TWGJTEFHLIKXNK-MRXNPFEDSA-N 1 0 264.413 1.899 50 30 CDEARO C=CC[N@@+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 ZINC000252460728 367460249 /nfs/dbraw/zinc/46/02/49/367460249.db2.gz HSVKZHCWWVPPMF-DZKIICNBSA-N 1 0 277.300 1.983 50 30 CDEARO Cc1cccc(C)c1NC(=O)C[N+]1(C)CCOCC1 ZINC000002345938 373764944 /nfs/dbraw/zinc/76/49/44/373764944.db2.gz HCZABABWOXPIIR-UHFFFAOYSA-O 1 0 263.361 1.719 50 30 CDEARO CC[C@@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@H](C)O ZINC000106840021 373785628 /nfs/dbraw/zinc/78/56/28/373785628.db2.gz FCBIDSUTQZEPRF-GXTWGEPZSA-N 1 0 274.368 1.235 50 30 CDEARO C=C(C)CN(CC)Cc1nc(-c2cnccn2)no1 ZINC000012443533 391644874 /nfs/dbraw/zinc/64/48/74/391644874.db2.gz JPGUZYCWNWRWKV-UHFFFAOYSA-N 1 0 259.313 1.925 50 30 CDEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2cccs2)[N+]1=O ZINC000004314034 169956599 /nfs/dbraw/zinc/95/65/99/169956599.db2.gz CSXZOGWWQNYZQR-LBPRGKRZSA-N 1 0 268.338 1.836 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000052687129 518267722 /nfs/dbraw/zinc/26/77/22/518267722.db2.gz PHSNVNFQFIUJNE-UHFFFAOYSA-N 1 0 258.321 1.676 50 30 CDEARO CCCOc1cccc(CCNC(=[NH2+])N2CCOCC2)c1 ZINC000097020147 528743908 /nfs/dbraw/zinc/74/39/08/528743908.db2.gz XHAUHTJQVMSXTA-UHFFFAOYSA-N 1 0 291.395 1.665 50 30 CDEARO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000952967575 615980228 /nfs/dbraw/zinc/98/02/28/615980228.db2.gz LALJWHNIMJORJZ-GFCCVEGCSA-N 1 0 290.363 1.178 50 30 CDEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH2+]CC2)C1=O ZINC000299776481 900264634 /nfs/dbraw/zinc/26/46/34/900264634.db2.gz CCKDSPJCMQEHGY-AWEZNQCLSA-N 1 0 265.357 1.263 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[N@@H+](CC)C[C@@H]2C)N=N1 ZINC000952881448 910449205 /nfs/dbraw/zinc/44/92/05/910449205.db2.gz LYIWIAIDAAGYAV-ZDUSSCGKSA-N 1 0 276.384 1.895 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2cscn2)C1 ZINC000952968994 910533826 /nfs/dbraw/zinc/53/38/26/910533826.db2.gz GQKVFMXGRBJIEW-CYBMUJFWSA-N 1 0 291.420 1.998 50 30 CDEARO CCC[N@@H+]1CCC[C@H](C(=O)N[C@H](CC)CC#N)C1 ZINC000887268533 936940751 /nfs/dbraw/zinc/94/07/51/936940751.db2.gz ODBNZJSANYOUFA-QWHCGFSZSA-N 1 0 251.374 1.917 50 30 CDEARO Cn1cc(CNC(=[NH2+])N2CCOCC2)c(-c2ccccc2)n1 ZINC000252492606 361847423 /nfs/dbraw/zinc/84/74/23/361847423.db2.gz MQHUBBCVLIDMQN-UHFFFAOYSA-N 1 0 299.378 1.234 50 30 CDEARO CCNC(NCCc1csc(N2CCCC2)n1)=[NH+]CC ZINC000097212512 342204217 /nfs/dbraw/zinc/20/42/17/342204217.db2.gz HQNMWFUWNSCCPO-UHFFFAOYSA-N 1 0 295.456 1.861 50 30 CDEARO COc1cccc(OCC[NH+]=C(N(C)C)N(C)C)c1 ZINC000252483778 342381899 /nfs/dbraw/zinc/38/18/99/342381899.db2.gz FIDQBSSGUJUPHG-UHFFFAOYSA-N 1 0 265.357 1.553 50 30 CDEARO CCC[NH+]1CCC(CNC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000175490589 356590779 /nfs/dbraw/zinc/59/07/79/356590779.db2.gz CQJKZMODNFNMEV-UHFFFAOYSA-N 1 0 274.368 1.738 50 30 CDEARO C=CCc1cc(OC)ccc1OCCNCC[NH3+] ZINC000020118393 364088870 /nfs/dbraw/zinc/08/88/70/364088870.db2.gz GSKCGYSMASXFOD-UHFFFAOYSA-N 1 0 250.342 1.351 50 30 CDEARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc(C#N)n(C)c2C)C1 ZINC000089983575 367001370 /nfs/dbraw/zinc/00/13/70/367001370.db2.gz BMASAJGMXLWMEH-CYBMUJFWSA-N 1 0 289.379 1.980 50 30 CDEARO CN(C)C(=[NH+]C[C@@H]1CCN(c2ccccc2)C1)N(C)C ZINC000104172602 374247934 /nfs/dbraw/zinc/24/79/34/374247934.db2.gz UWGIQEQWOFRPQC-AWEZNQCLSA-N 1 0 274.412 1.992 50 30 CDEARO C/C(=N/O)c1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1 ZINC000016102211 170687491 /nfs/dbraw/zinc/68/74/91/170687491.db2.gz IJGYAUMNIHPRTE-YYTPVVGHSA-N 1 0 266.341 1.623 50 30 CDEARO C[C@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2 ZINC000013129702 298089302 /nfs/dbraw/zinc/08/93/02/298089302.db2.gz QGUPMVNGNLJFQN-CQSZACIVSA-N 1 0 286.399 1.110 50 30 CDEARO C=CCn1cc(C[N@H+]2CC[C@H](N(CC)C(C)=O)C2)c(C)n1 ZINC000055415027 519280705 /nfs/dbraw/zinc/28/07/05/519280705.db2.gz SVEQJFNILHQRIM-INIZCTEOSA-N 1 0 290.411 1.820 50 30 CDEARO CN(CCC#N)C(=O)CC[N@@H+]1CC[C@@H](c2ccccn2)C1 ZINC000799194429 805356625 /nfs/dbraw/zinc/35/66/25/805356625.db2.gz VIDZIDHWPNGSQD-CQSZACIVSA-N 1 0 286.379 1.633 50 30 CDEARO CCCOc1ncccc1CNC(NCCCOC)=[NH+]C ZINC000089960261 812785186 /nfs/dbraw/zinc/78/51/86/812785186.db2.gz NHUMAKBEOWGYBI-UHFFFAOYSA-N 1 0 294.399 1.572 50 30 CDEARO C[NH+]=C(NCc1ccco1)NC[C@@H]1CCO[C@@H](C)C1 ZINC000195548599 342626762 /nfs/dbraw/zinc/62/67/62/342626762.db2.gz LHYDMVPZHJFCTA-NWDGAFQWSA-N 1 0 265.357 1.760 50 30 CDEARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)CCCC#N ZINC000097166153 185553743 /nfs/dbraw/zinc/55/37/43/185553743.db2.gz FSKXEMXRDBWLBV-LBPRGKRZSA-N 1 0 273.402 1.084 50 30 CDEARO CC(C)(C)OC(=O)N[C@H]1CC[C@H](N2CC[NH2+]CC2)CC1 ZINC000328578027 345791827 /nfs/dbraw/zinc/79/18/27/345791827.db2.gz KMSUEKPAMUWBFM-JOCQHMNTSA-N 1 0 283.416 1.932 50 30 CDEARO O=C(NCC#CC[NH+]1CCCC1)c1cccc(F)c1 ZINC000085470546 179075143 /nfs/dbraw/zinc/07/51/43/179075143.db2.gz PNFJJUVELJVMAU-UHFFFAOYSA-N 1 0 260.312 1.655 50 30 CDEARO C[NH+](C)CC#CCNC(=O)c1cccc(Br)c1 ZINC000085470516 179075295 /nfs/dbraw/zinc/07/52/95/179075295.db2.gz HCNRRXBVEYLKKH-UHFFFAOYSA-N 1 0 295.180 1.744 50 30 CDEARO CN1CC[NH+](C2(CNc3ncccc3C#N)CCCC2)CC1 ZINC000584891162 349350411 /nfs/dbraw/zinc/35/04/11/349350411.db2.gz GMTCDEROPCDSCY-UHFFFAOYSA-N 1 0 299.422 1.925 50 30 CDEARO N=C(NOC(=O)c1cccc(F)c1)c1ccncc1 ZINC000018122601 365996543 /nfs/dbraw/zinc/99/65/43/365996543.db2.gz CSQCAHAKYMFXRK-UHFFFAOYSA-N 1 0 259.240 1.698 50 30 CDEARO N#Cc1ccc(C[n+]2cccc(C(N)=O)c2)c(F)c1 ZINC000032869537 356401563 /nfs/dbraw/zinc/40/15/63/356401563.db2.gz WJVUURVXPVEROP-UHFFFAOYSA-O 1 0 256.260 1.132 50 30 CDEARO C=CCOc1ccccc1CN1CCO[C@@H]([C@@H](C)[NH3+])C1 ZINC000097095752 357953446 /nfs/dbraw/zinc/95/34/46/357953446.db2.gz LMRCZRCHUCBZFQ-CZUORRHYSA-N 1 0 276.380 1.799 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cnc(C)cn1 ZINC000426441911 360670567 /nfs/dbraw/zinc/67/05/67/360670567.db2.gz NNPKJPXBBNDDGW-UHFFFAOYSA-N 1 0 276.369 1.314 50 30 CDEARO C=CCn1c(C[NH2+]C)nnc1SCc1ccnn1C ZINC000426689303 360696535 /nfs/dbraw/zinc/69/65/35/360696535.db2.gz RQDTXACAFBABCG-UHFFFAOYSA-N 1 0 278.385 1.209 50 30 CDEARO C#CC1(OC[C@H](O)CN2CC[NH+](CC)CC2)CCCCC1 ZINC000022917916 361584294 /nfs/dbraw/zinc/58/42/94/361584294.db2.gz NZFHUBBJLTXVOT-MRXNPFEDSA-N 1 0 294.439 1.338 50 30 CDEARO CC[NH+](CC)CC#CCNC(=O)c1ccccc1F ZINC000075164400 367950699 /nfs/dbraw/zinc/95/06/99/367950699.db2.gz WIYRLEGKJDGYIC-UHFFFAOYSA-N 1 0 262.328 1.901 50 30 CDEARO CC#CC(=O)N[C@@H]1C[C@H](C)[N@H+](Cc2ccccc2)C1 ZINC000253393027 373681466 /nfs/dbraw/zinc/68/14/66/373681466.db2.gz VJPILHFTBBWRBM-DZGCQCFKSA-N 1 0 256.349 1.789 50 30 CDEARO CCOC(=O)C[N@@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000253389799 373681651 /nfs/dbraw/zinc/68/16/51/373681651.db2.gz HSMIVCSXYRYPJO-GUTXKFCHSA-N 1 0 256.366 1.321 50 30 biogenic CDEARO C=CC[NH2+][C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000001803815 375578380 /nfs/dbraw/zinc/57/83/80/375578380.db2.gz FVMYHMMRKUWNSY-LLVKDONJSA-N 1 0 264.712 1.748 50 30 CDEARO N#Cc1cccc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)c1 ZINC000299788343 412996913 /nfs/dbraw/zinc/99/69/13/412996913.db2.gz QREVGAFSNUYBOG-HOTGVXAUSA-N 1 0 299.374 1.541 50 30 CDEARO CCO[C@H]1C[C@H]([N@H+](C)CC(=O)NCC#N)C12CCCC2 ZINC000096419700 393184792 /nfs/dbraw/zinc/18/47/92/393184792.db2.gz GHUYEHSJODFITB-STQMWFEESA-N 1 0 279.384 1.296 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OCOCC#CCOC ZINC000004819878 170023419 /nfs/dbraw/zinc/02/34/19/170023419.db2.gz GPCHTEPSNLFZMH-OAHLLOKOSA-N 1 0 267.369 1.361 50 30 CDEARO Nc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000005670982 170126438 /nfs/dbraw/zinc/12/64/38/170126438.db2.gz MLZFIRGTLPVJTB-UHFFFAOYSA-O 1 0 273.272 1.103 50 30 CDEARO C=C(C)[C@@H]1CC=C(CN2C[C@H]([NH3+])C[C@H]2C(=O)NCC)CC1 ZINC000067881323 276868025 /nfs/dbraw/zinc/86/80/25/276868025.db2.gz CBTZSCKJFLMNHB-OAGGEKHMSA-N 1 0 291.439 1.827 50 30 CDEARO N#Cc1nccnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000670455785 483033517 /nfs/dbraw/zinc/03/35/17/483033517.db2.gz KXACBJWWVYEJLZ-ZDUSSCGKSA-N 1 0 271.368 1.660 50 30 CDEARO C=C(Cl)CNC(=O)N1CC[C@H]([NH+](CC)CC)C1 ZINC000096440447 526887583 /nfs/dbraw/zinc/88/75/83/526887583.db2.gz FLNBFXRFWCCENC-NSHDSACASA-N 1 0 259.781 1.865 50 30 CDEARO C=CCc1ccccc1OC[C@@H](O)CN1CC[NH2+]CC1 ZINC000019735668 527261775 /nfs/dbraw/zinc/26/17/75/527261775.db2.gz XXEZXLBLUNQIJY-HNNXBMFYSA-N 1 0 276.380 1.060 50 30 CDEARO C=CCC[C@H](O)C[NH+]1CCC(C(=O)NC(C)C)CC1 ZINC000096473589 527490131 /nfs/dbraw/zinc/49/01/31/527490131.db2.gz HEAWVIHAVOIAAY-AWEZNQCLSA-N 1 0 268.401 1.550 50 30 CDEARO C=CC[NH2+]C[C@]1(O)CCCN(Cc2ccc(F)cc2)C1=O ZINC000015074429 820846213 /nfs/dbraw/zinc/84/62/13/820846213.db2.gz VICZVTAKJUTNSI-MRXNPFEDSA-N 1 0 292.354 1.455 50 30 CDEARO CN(C(=[NH2+])NCc1ccnc(OCC(F)F)c1)C1CC1 ZINC000181484854 342451020 /nfs/dbraw/zinc/45/10/20/342451020.db2.gz RYPVTEKCEQAJGJ-UHFFFAOYSA-N 1 0 284.310 1.634 50 30 CDEARO C[C@@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)CC1(C#N)CC1 ZINC000248970064 361770261 /nfs/dbraw/zinc/77/02/61/361770261.db2.gz CLNLXOUBQRHQBO-STQMWFEESA-N 1 0 299.440 1.330 50 30 CDEARO CC#CC[C@H](CO)[NH2+]Cc1ccnn1-c1ccc(F)cc1 ZINC000585118716 362038037 /nfs/dbraw/zinc/03/80/37/362038037.db2.gz ZGGRQNYPQADWJC-CQSZACIVSA-N 1 0 287.338 1.875 50 30 CDEARO C[NH+](C)CC#CCNC(=O)CSC1CCCC1 ZINC000085470509 179075068 /nfs/dbraw/zinc/07/50/68/179075068.db2.gz SFBDPWOOVDARON-UHFFFAOYSA-N 1 0 254.399 1.343 50 30 CDEARO C[C@H](C[NH+]1CCCCC1)NS(=O)(=O)CCCC#N ZINC000097166154 358005789 /nfs/dbraw/zinc/00/57/89/358005789.db2.gz FSKXEMXRDBWLBV-GFCCVEGCSA-N 1 0 273.402 1.084 50 30 CDEARO C[C@@H](CC[NH+]1CCN(C)CC1)Nc1ncccc1C#N ZINC000274443620 358878640 /nfs/dbraw/zinc/87/86/40/358878640.db2.gz HGFDLISFFGUMKV-ZDUSSCGKSA-N 1 0 273.384 1.391 50 30 CDEARO C=CCC(=O)N[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000015065844 361406776 /nfs/dbraw/zinc/40/67/76/361406776.db2.gz LQAFPKHJJWMOGQ-CYBMUJFWSA-N 1 0 265.401 1.237 50 30 CDEARO CC1CC(C#N)(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)C1 ZINC000079097328 369798064 /nfs/dbraw/zinc/79/80/64/369798064.db2.gz DMIJYHFURYMNKV-ICRTXTNUSA-N 1 0 261.369 1.621 50 30 CDEARO C[C@@H]1c2cc(C(=O)C[n+]3ccccc3)ccc2NC1=O ZINC000103704042 374164368 /nfs/dbraw/zinc/16/43/68/374164368.db2.gz QVYHEYLZSNZPOP-LLVKDONJSA-O 1 0 267.308 1.913 50 30 CDEARO C=CC[C@H](C)[C@@H](C)[N@@H+]1CC[C@H](S(=O)(=O)NC(C)C)C1 ZINC000108496557 412831111 /nfs/dbraw/zinc/83/11/11/412831111.db2.gz PNQXXYLZIZHBSE-MJBXVCDLSA-N 1 0 288.457 1.989 50 30 CDEARO CC(C)C[N@@H+]1CC[C@@H](CN(C)c2nccnc2C#N)C1 ZINC000670441115 542011321 /nfs/dbraw/zinc/01/13/21/542011321.db2.gz AYXBCPADNORTKE-ZDUSSCGKSA-N 1 0 273.384 1.762 50 30 CDEARO N#Cc1ccc(NC(=O)CSC2=[NH+]CCN2)cc1 ZINC000003320635 375645696 /nfs/dbraw/zinc/64/56/96/375645696.db2.gz PNGXRYQKCRDKHJ-UHFFFAOYSA-N 1 0 260.322 1.189 50 30 CDEARO CC[N@@H+]1CCCC[C@@H]1CNc1ccc(C#N)c(N)n1 ZINC000521396778 391669193 /nfs/dbraw/zinc/66/91/93/391669193.db2.gz PVYLTINKGAWCGO-GFCCVEGCSA-N 1 0 259.357 1.244 50 30 CDEARO C#CC1(OC[C@H](O)C[NH+]2CCCC2)CCCCC1 ZINC000016651175 391722138 /nfs/dbraw/zinc/72/21/38/391722138.db2.gz BPWQZVXIARGHIS-CQSZACIVSA-N 1 0 251.370 1.796 50 30 CDEARO Cc1ccc(S(=O)(=O)O[C@H]2C[N+]3(C)CCC2CC3)cc1 ZINC000001834252 292185704 /nfs/dbraw/zinc/18/57/04/292185704.db2.gz BPUSYCAGXQEXCT-SIWZUTFBSA-N 1 0 296.412 1.939 50 30 CDEARO Cc1cc(C)n2nc[n+](CC(=O)c3ccccc3)c2n1 ZINC000005127497 170068879 /nfs/dbraw/zinc/06/88/79/170068879.db2.gz IUJIPDYTCUDEOX-UHFFFAOYSA-N 1 0 267.312 1.517 50 30 CDEARO CNC(NC[C@H]1COC2(CCCCCC2)O1)=[NH+]C ZINC000097036982 276994719 /nfs/dbraw/zinc/99/47/19/276994719.db2.gz ZWVSFOICKYXDDI-NSHDSACASA-N 1 0 255.362 1.247 50 30 CDEARO CC(C)C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CC1 ZINC000032804053 277375826 /nfs/dbraw/zinc/37/58/26/277375826.db2.gz HALQVWNOFPCGTH-HNNXBMFYSA-N 1 0 263.385 1.915 50 30 CDEARO CC1(C#N)CCN(c2cc(C3CC([NH3+])C3)ncn2)CC1 ZINC000220356917 278171268 /nfs/dbraw/zinc/17/12/68/278171268.db2.gz LFLDWVWBKRCAHO-UHFFFAOYSA-N 1 0 271.368 1.811 50 30 CDEARO CCNC(NCc1cccc(N2CCCC2=O)c1)=[NH+]CC ZINC000195529779 520203767 /nfs/dbraw/zinc/20/37/67/520203767.db2.gz FHSKXKHFYXNSCV-UHFFFAOYSA-N 1 0 288.395 1.888 50 30 CDEARO C=CCC[C@H](O)CN1CC[NH+](C2CCOCC2)CC1 ZINC000096473691 527491706 /nfs/dbraw/zinc/49/17/06/527491706.db2.gz HCFVOUGDSFYTSC-HNNXBMFYSA-N 1 0 268.401 1.110 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cc(OC)ccn1 ZINC000426627605 826096174 /nfs/dbraw/zinc/09/61/74/826096174.db2.gz BWFNBWQJRZISTD-UHFFFAOYSA-N 1 0 291.380 1.619 50 30 CDEARO C#CCC[NH+]1CCN(Cc2cccc(OC)c2)CC1 ZINC000127379257 187301096 /nfs/dbraw/zinc/30/10/96/187301096.db2.gz AZXTUYHURJHUMO-UHFFFAOYSA-N 1 0 258.365 1.836 50 30 CDEARO C[C@@H](O)C[N@@H+]1CCN(c2ccc(C#N)cc2)[C@H](C)C1 ZINC000192802130 362691468 /nfs/dbraw/zinc/69/14/68/362691468.db2.gz GBIGFIJIPXXAKB-CHWSQXEVSA-N 1 0 259.353 1.450 50 30 CDEARO CCOC(=O)C(C(=O)OCC)[C@H](C)C#CC[NH+](CC)CC ZINC000003154020 349232630 /nfs/dbraw/zinc/23/26/30/349232630.db2.gz FNDQATRRGAENQK-CYBMUJFWSA-N 1 0 297.395 1.710 50 30 CDEARO Cc1nnc([C@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)[nH]1 ZINC000516255417 363053015 /nfs/dbraw/zinc/05/30/15/363053015.db2.gz DJDZNNXBQPGSEM-AWEZNQCLSA-N 1 0 267.336 1.974 50 30 CDEARO C=CC[N@H+]1CC[C@@H](CNc2ncc(C)c(N(C)C)n2)C1 ZINC000065409685 363119284 /nfs/dbraw/zinc/11/92/84/363119284.db2.gz MKXCMCQMJBAQAH-ZDUSSCGKSA-N 1 0 275.400 1.771 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[NH+]1CCCCC1 ZINC000023220003 356634056 /nfs/dbraw/zinc/63/40/56/356634056.db2.gz OIJISVGYKDZREA-JSGCOSHPSA-N 1 0 251.374 1.915 50 30 CDEARO NC(=O)[C@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000097103557 283347908 /nfs/dbraw/zinc/34/79/08/283347908.db2.gz ZBRPZNPNWVGHIT-LSDHHAIUSA-N 1 0 274.339 1.811 50 30 CDEARO Cc1oc(NC(=O)CN2CC[N@@H+](C)C[C@@H]2C)c(C#N)c1C ZINC000089556427 360444764 /nfs/dbraw/zinc/44/47/64/360444764.db2.gz QOTQNWGYOWDBDD-JTQLQIEISA-N 1 0 290.367 1.343 50 30 CDEARO C=CCNC(=O)CN(C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695264 361436142 /nfs/dbraw/zinc/43/61/42/361436142.db2.gz KYCIQVABRJPYOV-NSHDSACASA-N 1 0 277.324 1.890 50 30 CDEARO C=CC[N@@H+](CCC(=O)NC(=O)NC)Cc1ccccc1 ZINC000027777198 364840952 /nfs/dbraw/zinc/84/09/52/364840952.db2.gz TUAGHTCGDPPPDZ-UHFFFAOYSA-N 1 0 275.352 1.520 50 30 CDEARO C#CCOc1ccc(C[NH2+]CCCO)cc1OCC ZINC000004837875 170027046 /nfs/dbraw/zinc/02/70/46/170027046.db2.gz PZRVGHIKZWAZME-UHFFFAOYSA-N 1 0 263.337 1.569 50 30 CDEARO CC(=NNC(N)=[NH2+])c1cccc(Br)c1 ZINC000004955502 170045222 /nfs/dbraw/zinc/04/52/22/170045222.db2.gz BTSVLNBPWBMERO-AWNIVKPZSA-N 1 0 255.119 1.656 50 30 CDEARO CCn1cc(C[NH+]2CCC(CNC(C)=O)CC2)cc1C#N ZINC000077406597 177264219 /nfs/dbraw/zinc/26/42/19/177264219.db2.gz HUDQUOITXGQTIE-UHFFFAOYSA-N 1 0 288.395 1.728 50 30 CDEARO C[C@@H]1CN(c2ccc(C#N)cc2)C[C@H]1[NH+]1CCOCC1 ZINC000267533507 278801100 /nfs/dbraw/zinc/80/11/00/278801100.db2.gz LXDFGCIDKVPADR-CZUORRHYSA-N 1 0 271.364 1.715 50 30 CDEARO CC(C)Cn1cncc1CNC(=O)N1CCC[C@H](C#N)C1 ZINC000534583245 328312592 /nfs/dbraw/zinc/31/25/92/328312592.db2.gz PIDXAPJOHUHDHH-CYBMUJFWSA-N 1 0 289.383 1.984 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])ccc1F ZINC000089091596 483002813 /nfs/dbraw/zinc/00/28/13/483002813.db2.gz QLSSPSIHUFUZJA-TVQRCGJNSA-N 1 0 297.355 1.103 50 30 CDEARO C=C(C)COc1cccc(C[NH2+]CCNS(C)(=O)=O)c1 ZINC000055089688 518619142 /nfs/dbraw/zinc/61/91/42/518619142.db2.gz YXRZOGAMOQSTJG-UHFFFAOYSA-N 1 0 298.408 1.280 50 30 CDEARO Cc1ccccc1[C@@]1(C)C[C@@H]1NC(=[NH2+])N1CCOCC1 ZINC000097012249 828886896 /nfs/dbraw/zinc/88/68/96/828886896.db2.gz WDZZLVJLVIGWSN-GOEBONIOSA-N 1 0 273.380 1.672 50 30 CDEARO CCC[NH+]=C(NCCN1CCOCC1)NCc1ccco1 ZINC000095962610 830407422 /nfs/dbraw/zinc/40/74/22/830407422.db2.gz YMXDSBRETOXPFG-UHFFFAOYSA-N 1 0 294.399 1.057 50 30 CDEARO Cc1cc(C)c(C#N)c(NCC[N@@H+]2CCCC[C@@H]2CO)n1 ZINC000952983466 832641664 /nfs/dbraw/zinc/64/16/64/832641664.db2.gz FIGDYSRPHKOXPV-CQSZACIVSA-N 1 0 288.395 1.829 50 30 CDEARO C=CCN1C[C@@H](C)[N@@H+](CCn2cnnc2C)C[C@H]1C ZINC001529168446 969001152 /nfs/dbraw/zinc/00/11/52/969001152.db2.gz DSQATTNYGSTWAD-CHWSQXEVSA-N 1 0 263.389 1.167 50 30 CDEARO Cc1nc(CN2CCC[C@@H]([NH2+][C@H](C)CC#N)C2)no1 ZINC000106662173 349446060 /nfs/dbraw/zinc/44/60/60/349446060.db2.gz INQVAVSBEKHBOJ-ZYHUDNBSSA-N 1 0 263.345 1.234 50 30 CDEARO C[C@H](CNC(=[NH2+])N1CCOCC1)COCc1ccccc1 ZINC000095948348 185038913 /nfs/dbraw/zinc/03/89/13/185038913.db2.gz IADGMHMTYXVJFM-CQSZACIVSA-N 1 0 291.395 1.486 50 30 CDEARO Cc1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C[C@@H]2C)c1C#N ZINC000195555351 342626285 /nfs/dbraw/zinc/62/62/85/342626285.db2.gz QBRMRBADJDCRQN-RYUDHWBXSA-N 1 0 293.392 1.367 50 30 CDEARO C=CC[N@H+]1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC000685939527 539045628 /nfs/dbraw/zinc/04/56/28/539045628.db2.gz YGZAFFJZCWGELO-DZGCQCFKSA-N 1 0 265.401 1.047 50 30 CDEARO C=CC[C@@]1(CO)CCCN(C(=O)C2CC[NH+](CC)CC2)C1 ZINC000091943050 180289897 /nfs/dbraw/zinc/28/98/97/180289897.db2.gz NDXVSIGUBHJUQX-QGZVFWFLSA-N 1 0 294.439 1.896 50 30 CDEARO CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000005637867 363378139 /nfs/dbraw/zinc/37/81/39/363378139.db2.gz BBEFNUSKMKTRBH-UHFFFAOYSA-N 1 0 274.324 1.998 50 30 CDEARO O=S(=O)(O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000004311577 356027711 /nfs/dbraw/zinc/02/77/11/356027711.db2.gz FJASYYACMTUWRJ-ZDUSSCGKSA-N 1 0 267.350 1.486 50 30 CDEARO C[C@@]12CN3C[C@@](C)(C[N+](CC(=O)c4ccccc4)(C3)C1)C2=O ZINC000019312774 356480614 /nfs/dbraw/zinc/48/06/14/356480614.db2.gz MAEAZVALRNSUSH-UFRUDQCGSA-N 1 0 299.394 1.568 50 30 CDEARO C[NH+](C)CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] ZINC000004622814 357340954 /nfs/dbraw/zinc/34/09/54/357340954.db2.gz NGZUAARPXASGLP-UHFFFAOYSA-N 1 0 273.296 1.702 50 30 CDEARO C#C[C@H](CC)NC(=O)NCCC1CC[NH+](C)CC1 ZINC000408514467 359896659 /nfs/dbraw/zinc/89/66/59/359896659.db2.gz NPFWNBJAXFFBPB-CYBMUJFWSA-N 1 0 251.374 1.429 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(c2cccc(F)c2C#N)C[C@H]1C ZINC000106839970 361262466 /nfs/dbraw/zinc/26/24/66/361262466.db2.gz XNXGJSRKJJBFSV-NEPJUHHUSA-N 1 0 277.343 1.589 50 30 CDEARO CC1(C)CC(N2CCOCC2)=CC(=[NH+]n2cnnc2)C1 ZINC000252640057 370223390 /nfs/dbraw/zinc/22/33/90/370223390.db2.gz YQEGNQJHLBHCDH-UHFFFAOYSA-N 1 0 275.356 1.518 50 30 CDEARO Cn1cc(C[NH+]2CCC(O)(c3ccccn3)CC2)cc1C#N ZINC000670471482 542012613 /nfs/dbraw/zinc/01/26/13/542012613.db2.gz RCAQXHROYSHIDH-UHFFFAOYSA-N 1 0 296.374 1.775 50 30 CDEARO O=C1C[N+]2(Cc3ccccc3[N+](=O)[O-])CCC1CC2 ZINC000001819583 376064055 /nfs/dbraw/zinc/06/40/55/376064055.db2.gz ZZVZNVWBYXKUPD-UHFFFAOYSA-N 1 0 261.301 1.904 50 30 CDEARO C[N@@H+]1CC[C@H]2CN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]21 ZINC000077519489 391602675 /nfs/dbraw/zinc/60/26/75/391602675.db2.gz JSTHYAODQLEGSF-ZWKOTPCHSA-N 1 0 298.430 1.945 50 30 CDEARO COCCNC(=[NH2+])NCCc1cc(F)cc(F)c1 ZINC000195522986 130745582 /nfs/dbraw/zinc/74/55/82/130745582.db2.gz MAUZVJLIWWWGMR-UHFFFAOYSA-N 1 0 257.284 1.058 50 30 CDEARO C/C(=N\O)c1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1 ZINC000005294395 170083552 /nfs/dbraw/zinc/08/35/52/170083552.db2.gz IJGYAUMNIHPRTE-XDUBLRSXSA-N 1 0 266.341 1.623 50 30 CDEARO CCC[NH+]1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000036413139 273614125 /nfs/dbraw/zinc/61/41/25/273614125.db2.gz XINNPRXIHICCRU-UHFFFAOYSA-N 1 0 274.324 1.998 50 30 CDEARO CN1CC[NH+](CC2(CNc3cc(C#N)ccn3)CC2)CC1 ZINC000534646444 328329290 /nfs/dbraw/zinc/32/92/90/328329290.db2.gz IPCYYBMOCBAYLA-UHFFFAOYSA-N 1 0 285.395 1.393 50 30 CDEARO Cc1ncc(CO)c(C[NH+]2CCC(C)(C#N)CC2)c1O ZINC000670435506 482971838 /nfs/dbraw/zinc/97/18/38/482971838.db2.gz MQIGKHWRJVLKFS-UHFFFAOYSA-N 1 0 275.352 1.714 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1nnc(C)s1 ZINC000426707508 527320831 /nfs/dbraw/zinc/32/08/31/527320831.db2.gz VNGORSYVDCKMRV-UHFFFAOYSA-N 1 0 282.398 1.375 50 30 CDEARO C#CCN1CCC([NH2+]Cc2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000952959729 1164284703 /nfs/dbraw/zinc/28/47/03/1164284703.db2.gz CWHPPNCMCVOZJV-UHFFFAOYSA-N 1 0 284.363 1.456 50 30 CDEARO CC[NH+]=C(NCCNC(=O)OC(C)(C)C)N(C)C ZINC000095964272 185044166 /nfs/dbraw/zinc/04/41/66/185044166.db2.gz GGBNFIJENVAXEF-UHFFFAOYSA-N 1 0 258.366 1.038 50 30 CDEARO C[C@@H]([NH3+])C(=O)Nc1n[nH]c(-c2ccc3c(c2)CCC3)n1 ZINC000095996137 185060742 /nfs/dbraw/zinc/06/07/42/185060742.db2.gz LRRQKJVJVBBRRE-MRVPVSSYSA-N 1 0 271.324 1.896 50 30 CDEARO C[C@@H](C[NH+]=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C ZINC000195291954 342620057 /nfs/dbraw/zinc/62/00/57/342620057.db2.gz IRPNOJOWEHQITD-JTQLQIEISA-N 1 0 272.393 1.379 50 30 CDEARO [NH2+]=C(NCC1(c2ccc(F)cc2)CCC1)N1CCOCC1 ZINC000252478567 342380675 /nfs/dbraw/zinc/38/06/75/342380675.db2.gz APPOPCVHGKOCPL-UHFFFAOYSA-N 1 0 291.370 1.894 50 30 CDEARO CCO[C@@H]1C[C@H](NC(=[NH2+])N2CCCCC2)[C@]12CCCO2 ZINC000252586920 342387596 /nfs/dbraw/zinc/38/75/96/342387596.db2.gz UMLXDOJPLFEBLC-GZBFAFLISA-N 1 0 281.400 1.514 50 30 CDEARO COCc1ccccc1NC(=[NH2+])NC[C@@H](C)OC ZINC000189390670 342445676 /nfs/dbraw/zinc/44/56/76/342445676.db2.gz YCVUDYQGDHBRNK-SNVBAGLBSA-N 1 0 251.330 1.595 50 30 CDEARO CCNC(NCC1CCC2(CC1)OCCO2)=[NH+]CC ZINC000193044733 346006915 /nfs/dbraw/zinc/00/69/15/346006915.db2.gz AGVKGTSWCJDULC-UHFFFAOYSA-N 1 0 269.389 1.495 50 30 CDEARO CC[C@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CCS1 ZINC000110642201 350228185 /nfs/dbraw/zinc/22/81/85/350228185.db2.gz QHVZCXRYSFVFRZ-GXTWGEPZSA-N 1 0 281.425 1.622 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@@H]1[C@H](C)O ZINC000106791457 186136229 /nfs/dbraw/zinc/13/62/29/186136229.db2.gz ZPQTUPQVBNZYTH-GZBFAFLISA-N 1 0 281.400 1.276 50 30 CDEARO O=C(CC[n+]1cccc(/C=N/O)c1)NCc1ccccc1 ZINC000000254757 355899366 /nfs/dbraw/zinc/89/93/66/355899366.db2.gz KQUFMWSEWNKVQM-LDADJPATSA-O 1 0 284.339 1.489 50 30 CDEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]CC(=O)NCC#N ZINC000097373728 356094731 /nfs/dbraw/zinc/09/47/31/356094731.db2.gz MFYFGRDBJXXPGD-JHJVBQTASA-N 1 0 251.374 1.677 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NCc2cccnc2)n1 ZINC000012446198 356300344 /nfs/dbraw/zinc/30/03/44/356300344.db2.gz OUHGKNJGBICAKO-UHFFFAOYSA-N 1 0 256.313 1.224 50 30 CDEARO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000019276062 356478976 /nfs/dbraw/zinc/47/89/76/356478976.db2.gz XVWJNCXBTLEMBD-LBPRGKRZSA-N 1 0 280.169 1.919 50 30 CDEARO Cc1cccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)c1C#N ZINC000195555199 358557255 /nfs/dbraw/zinc/55/72/55/358557255.db2.gz LLHBYSXRTMRKSU-GFCCVEGCSA-N 1 0 293.392 1.145 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1cccs1 ZINC000036096606 360912154 /nfs/dbraw/zinc/91/21/54/360912154.db2.gz GPVUHKPPQKCLJZ-CQSZACIVSA-N 1 0 297.420 1.597 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCCOC1 ZINC000426536571 361006754 /nfs/dbraw/zinc/00/67/54/361006754.db2.gz WSZMVHYIPZRDIE-SNVBAGLBSA-N 1 0 268.386 1.442 50 30 CDEARO C=CCn1c(C[NH3+])nnc1S[C@H](C)C(=O)N1CCCC1 ZINC000426633971 361308706 /nfs/dbraw/zinc/30/87/06/361308706.db2.gz PJHWRTJTVYOGQX-SNVBAGLBSA-N 1 0 295.412 1.026 50 30 CDEARO CN(C)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000001766215 374527687 /nfs/dbraw/zinc/52/76/87/374527687.db2.gz BQZOOATUEWMEPZ-UHFFFAOYSA-N 1 0 286.311 1.831 50 30 CDEARO C#CCNC(=O)N1CC[C@H](C)[N@@H+](Cc2ccccc2)CC1 ZINC000098013995 275383655 /nfs/dbraw/zinc/38/36/55/275383655.db2.gz PZLKZGGTZCFXRR-HNNXBMFYSA-N 1 0 285.391 1.926 50 30 CDEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccco2)[N+]1=O ZINC000002397370 277098049 /nfs/dbraw/zinc/09/80/49/277098049.db2.gz VUHVBUZVZYEYDM-GFCCVEGCSA-N 1 0 252.270 1.368 50 30 CDEARO C[C@](C#N)(NC(=O)C[NH2+][C@H]1CC(C)(C)OC1(C)C)C1CC1 ZINC000097100386 329526517 /nfs/dbraw/zinc/52/65/17/329526517.db2.gz VYYZICWCFDBAAP-BLLLJJGKSA-N 1 0 293.411 1.731 50 30 CDEARO Cc1[nH]c(C[NH+]2CCC(C)(C(=O)N(C)C)CC2)cc1C#N ZINC000670440462 482986412 /nfs/dbraw/zinc/98/64/12/482986412.db2.gz QXSBZPHUTOHKAX-UHFFFAOYSA-N 1 0 288.395 1.885 50 30 CDEARO Cc1ccc(S(=O)(=O)O[C@H]2C[NH+]3CCC2CC3)cc1 ZINC000002169883 518189474 /nfs/dbraw/zinc/18/94/74/518189474.db2.gz OCWRKTTWVBYXAQ-AWEZNQCLSA-N 1 0 281.377 1.795 50 30 in-vitro CDEARO C=CCC[C@@H](O)C[NH+]1CCC(C(=O)NC(C)C)CC1 ZINC000096473587 527452680 /nfs/dbraw/zinc/45/26/80/527452680.db2.gz HEAWVIHAVOIAAY-CQSZACIVSA-N 1 0 268.401 1.550 50 30 CDEARO C[N@@H+]1CC[C@@H]2CN(C(=O)CNc3ccc(C#N)cc3)C[C@@H]2C1 ZINC000585126583 1164214245 /nfs/dbraw/zinc/21/42/45/1164214245.db2.gz CERGNZDLVCGFRH-CABCVRRESA-N 1 0 298.390 1.380 50 30 CDEARO C=CCNC(NC[C@H](O)c1ccccc1F)=[NH+]C1CC1 ZINC000084638104 844796108 /nfs/dbraw/zinc/79/61/08/844796108.db2.gz HKEVRDNXLOXOQQ-AWEZNQCLSA-N 1 0 277.343 1.743 50 30 CDEARO C[NH+]=C(NCCC(=O)N(C)C)N[C@@H](C)c1ccc(C)o1 ZINC000095959831 845995780 /nfs/dbraw/zinc/99/57/80/845995780.db2.gz CENOPPNODSVONH-NSHDSACASA-N 1 0 280.372 1.292 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)Cn2cccn2)C1 ZINC000952985391 846345691 /nfs/dbraw/zinc/34/56/91/846345691.db2.gz BLJOXABIPCXYGS-HNNXBMFYSA-N 1 0 288.395 1.125 50 30 CDEARO C#CC[C@@H]([NH2+][C@H](C)Cc1ccccc1SC)C(N)=O ZINC000095940878 185036497 /nfs/dbraw/zinc/03/64/97/185036497.db2.gz FUSBVBLBDAJQFU-DGCLKSJQSA-N 1 0 276.405 1.806 50 30 CDEARO CCC[NH+](CCC)CCn1c(=O)c(C#N)cn(CC)c1=O ZINC000096010401 185064994 /nfs/dbraw/zinc/06/49/94/185064994.db2.gz XKEVLHWUIOECFL-UHFFFAOYSA-N 1 0 292.383 1.024 50 30 CDEARO COc1ccc(CC[NH+]=C(N(C)C)N(C)C)c(F)c1 ZINC000242284686 361754667 /nfs/dbraw/zinc/75/46/67/361754667.db2.gz YIXSHQZSNFESKS-UHFFFAOYSA-N 1 0 267.348 1.856 50 30 CDEARO C[C@@H]1C[N@@H+](CCO[C@@H]2CCCCO2)C[C@H](C)N1CC#N ZINC000585116105 362043096 /nfs/dbraw/zinc/04/30/96/362043096.db2.gz HLKQHQMGANGQMW-QLFBSQMISA-N 1 0 281.400 1.448 50 30 CDEARO C#Cc1cccc(NC(=O)C[NH2+][C@H](CO)C(C)C)c1 ZINC000195565768 358565382 /nfs/dbraw/zinc/56/53/82/358565382.db2.gz FUPFJCOXCIQRKH-CQSZACIVSA-N 1 0 260.337 1.213 50 30 CDEARO C#C[C@@](C)(CC)[NH2+]CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000408523950 359932258 /nfs/dbraw/zinc/93/22/58/359932258.db2.gz OSRSHAVHPUIAKV-INIZCTEOSA-N 1 0 287.363 1.975 50 30 CDEARO CS(=O)(=O)CC1(C[NH2+]Cc2cccc(C#N)c2)CC1 ZINC000089484215 359932636 /nfs/dbraw/zinc/93/26/36/359932636.db2.gz SMRKGKJPTOLLNT-UHFFFAOYSA-N 1 0 278.377 1.473 50 30 CDEARO C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1[C@H]1C=CCCC1 ZINC000176372066 360253394 /nfs/dbraw/zinc/25/33/94/360253394.db2.gz SGCANYZPBFVNOV-KGLIPLIRSA-N 1 0 283.379 1.967 50 30 CDEARO C=CC[C@H](NC(C)=O)C(=O)N1CCC[C@@H]1[C@H]1CCC[N@H+]1C ZINC000248143374 360405042 /nfs/dbraw/zinc/40/50/42/360405042.db2.gz RBASXQZZDBAXLC-RRFJBIMHSA-N 1 0 293.411 1.152 50 30 CDEARO N#Cc1cccc([C@H]2CN(CCC3OCCO3)CCO2)c1 ZINC000253430797 373736175 /nfs/dbraw/zinc/73/61/75/373736175.db2.gz LRMBOCWCOZJDHF-OAHLLOKOSA-N 1 0 288.347 1.695 50 30 CDEARO N#Cc1ccc(C[N@@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)cc1 ZINC000299794687 398134887 /nfs/dbraw/zinc/13/48/87/398134887.db2.gz MNBCWISSZYNFIF-JKSUJKDBSA-N 1 0 295.346 1.496 50 30 CDEARO C[C@@H]1CN(CCCOc2ccccc2C#N)CC[NH2+]1 ZINC000040456427 174267404 /nfs/dbraw/zinc/26/74/04/174267404.db2.gz FBWFGOMCIQALSK-CYBMUJFWSA-N 1 0 259.353 1.621 50 30 CDEARO C=C(C)C[NH+]1CCN(Cc2cnc(SC)nc2)CC1 ZINC000072398253 176396524 /nfs/dbraw/zinc/39/65/24/176396524.db2.gz VXTLVZHNDYNXRE-UHFFFAOYSA-N 1 0 278.425 1.892 50 30 CDEARO Cc1cc(C)c(C#N)c(NCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000670433905 482967491 /nfs/dbraw/zinc/96/74/91/482967491.db2.gz LYKQTZMHSYETNZ-CQSZACIVSA-N 1 0 288.395 1.686 50 30 CDEARO C[C@H](c1ccccn1)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000097022600 230386647 /nfs/dbraw/zinc/38/66/47/230386647.db2.gz FWPSHEKRYAWFPA-WBMJQRKESA-N 1 0 286.379 1.883 50 30 CDEARO CN(C)C=[NH+]c1nc2ccccc2nc1N1CCOCC1 ZINC000096833606 342177602 /nfs/dbraw/zinc/17/76/02/342177602.db2.gz HGEWUPQVNCTXLG-UHFFFAOYSA-N 1 0 285.351 1.688 50 30 CDEARO CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+]CC#Cc2ccccc2)C1 ZINC000685943493 539046057 /nfs/dbraw/zinc/04/60/57/539046057.db2.gz RVJUZFPNMLUGIS-CVEARBPZSA-N 1 0 291.416 1.984 50 30 CDEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2snnc2C)C1 ZINC000091690722 180227469 /nfs/dbraw/zinc/22/74/69/180227469.db2.gz RBRQFWMKFQKQGO-ZDUSSCGKSA-N 1 0 267.398 1.997 50 30 CDEARO COc1ccc(C(=O)C[n+]2c(N)n(C)c3ccccc32)cc1 ZINC000000090588 355885502 /nfs/dbraw/zinc/88/55/02/355885502.db2.gz GCVWCDCXFXVXIR-UHFFFAOYSA-O 1 0 296.350 1.940 50 30 CDEARO N/C(CN1CCN(c2cccc(Cl)c2)CC1)=N\O ZINC000014808014 356397398 /nfs/dbraw/zinc/39/73/98/356397398.db2.gz MRAAMUBGIXIHFJ-UHFFFAOYSA-N 1 0 268.748 1.208 50 30 CDEARO COC(=O)[C@H]1CCCN1CCCOc1ccc(C#N)cc1 ZINC000095397228 357116051 /nfs/dbraw/zinc/11/60/51/357116051.db2.gz KPDFUXNDKNDCIG-OAHLLOKOSA-N 1 0 288.347 1.965 50 30 CDEARO N#Cc1ncc(C(F)(F)F)cc1N1CC[NH2+]CC1 ZINC000263623894 283253106 /nfs/dbraw/zinc/25/31/06/283253106.db2.gz LPYOJDUTVXVTNM-UHFFFAOYSA-N 1 0 256.231 1.382 50 30 CDEARO C[C@H]1CCCC[C@@H]1[NH2+]CCC(=O)N(C)CCC#N ZINC000097163494 358004373 /nfs/dbraw/zinc/00/43/73/358004373.db2.gz ZBRCAXWSIAVQPF-STQMWFEESA-N 1 0 251.374 1.917 50 30 CDEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCCSC ZINC000012211870 358555941 /nfs/dbraw/zinc/55/59/41/358555941.db2.gz SKGIWSQBUQDQQE-LBPRGKRZSA-N 1 0 256.415 1.896 50 30 CDEARO Cn1cc(N2CC[C@@H]([NH2+]Cc3ccc(C#N)cc3)C2=O)cn1 ZINC000111372329 374186659 /nfs/dbraw/zinc/18/66/59/374186659.db2.gz XGKMMHUZMZHXBW-OAHLLOKOSA-N 1 0 295.346 1.187 50 30 CDEARO C=CCN(CCO)Cc1c(C)nc2sccn12 ZINC000093511901 374761901 /nfs/dbraw/zinc/76/19/01/374761901.db2.gz JYVXIFZOCYYKJT-UHFFFAOYSA-N 1 0 251.355 1.685 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2cc(C)n(C)n2)CC1 ZINC000096182302 256794856 /nfs/dbraw/zinc/79/48/56/256794856.db2.gz CFVUIHQKWMSURU-UHFFFAOYSA-N 1 0 262.357 1.109 50 30 CDEARO CC[NH+]1CCN(CC#CCOc2ccccc2OC)CC1 ZINC000020390404 391265243 /nfs/dbraw/zinc/26/52/43/391265243.db2.gz AZCDBPOTZGGHKF-UHFFFAOYSA-N 1 0 288.391 1.715 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccsc1 ZINC000036099465 391898611 /nfs/dbraw/zinc/89/86/11/391898611.db2.gz JOIRVRCPIFAFJW-HNNXBMFYSA-N 1 0 297.420 1.597 50 30 CDEARO C=CCn1cc(C[NH2+]CCSc2c[nH]nn2)c(C)n1 ZINC000067770982 391963056 /nfs/dbraw/zinc/96/30/56/391963056.db2.gz UCYRNHUOCFMOJG-UHFFFAOYSA-N 1 0 278.385 1.378 50 30 CDEARO C=CCNC(=O)CC[N@H+]1CC[C@](O)(c2ccccc2C)C1 ZINC000244659740 131083885 /nfs/dbraw/zinc/08/38/85/131083885.db2.gz HHZSDQZWHGRNPB-QGZVFWFLSA-N 1 0 288.391 1.581 50 30 CDEARO C=CCC[N@H+]1CCCC[C@@H](N2CCN(C)CC2)C1 ZINC000104376974 397942256 /nfs/dbraw/zinc/94/22/56/397942256.db2.gz YVWYNBXKAIQMPL-OAHLLOKOSA-N 1 0 251.418 1.664 50 30 CDEARO C[C@H](C(=O)c1ccccc1)[n+]1cccc(C(N)=O)c1 ZINC000001829940 169758654 /nfs/dbraw/zinc/75/86/54/169758654.db2.gz APPNYHDZWMOCNO-LLVKDONJSA-O 1 0 255.297 1.517 50 30 CDEARO C[n+]1c(-c2ccc(/C=N/N=C(N)N)cc2)cn2ccsc21 ZINC000006090760 170174895 /nfs/dbraw/zinc/17/48/95/170174895.db2.gz KKBINMTXXKWZOU-CAOOACKPSA-N 1 0 299.383 1.100 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000022146539 171356671 /nfs/dbraw/zinc/35/66/71/171356671.db2.gz OQFNOQHMVXYYRV-CQSZACIVSA-N 1 0 288.347 1.533 50 30 CDEARO CN(CCC#N)C(=O)C[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000035174433 172027729 /nfs/dbraw/zinc/02/77/29/172027729.db2.gz VASWBYITXIPOQT-ZIAGYGMSSA-N 1 0 263.385 1.871 50 30 CDEARO CC(C)c1ccc(C#N)c(NC[C@@H](O)C[NH+](C)C)n1 ZINC000534660536 328339643 /nfs/dbraw/zinc/33/96/43/328339643.db2.gz IBSVQXYGSHZBNQ-GFCCVEGCSA-N 1 0 262.357 1.411 50 30 CDEARO COc1ccc(C#N)cc1C[NH2+][C@H]1CCCC[C@@H]1C(N)=O ZINC000130625823 323210778 /nfs/dbraw/zinc/21/07/78/323210778.db2.gz PDVQMPFAIIFBTG-KBPBESRZSA-N 1 0 287.363 1.701 50 30 CDEARO C=CCNC(=O)CN1CC[NH+](CCc2ccccc2)CC1 ZINC000032843163 518890901 /nfs/dbraw/zinc/89/09/01/518890901.db2.gz LLUAHTOBOGIZNK-UHFFFAOYSA-N 1 0 287.407 1.149 50 30 CDEARO C[N@@H+]1CCN(c2ncncc2C#N)C[C@H]1C(C)(C)C ZINC000874435624 632388231 /nfs/dbraw/zinc/38/82/31/632388231.db2.gz ZWFHQZBCOHAYDF-LBPRGKRZSA-N 1 0 259.357 1.515 50 30 CDEARO C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)NC)nn2C)C1 ZINC000014741614 710361070 /nfs/dbraw/zinc/36/10/70/710361070.db2.gz NCABBQVEPKNMPC-LBPRGKRZSA-N 1 0 288.395 1.311 50 30 CDEARO C#CCCC1(CCC(=O)N2CCO[C@H](C[NH+](C)C)C2)N=N1 ZINC000952882045 910448984 /nfs/dbraw/zinc/44/89/84/910448984.db2.gz OWLULNRTJIBBAF-CYBMUJFWSA-N 1 0 292.383 1.131 50 30 CDEARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1cc(C#N)c[nH]1 ZINC000175749807 282094172 /nfs/dbraw/zinc/09/41/72/282094172.db2.gz MERMCHLJUJBCRX-ZDUSSCGKSA-N 1 0 290.367 1.069 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@@H](C[NH3+])C2CC2)ccc1Cl ZINC000124637205 187146271 /nfs/dbraw/zinc/14/62/71/187146271.db2.gz RALYEICBEQVJMD-LBPRGKRZSA-N 1 0 299.783 1.227 50 30 CDEARO [NH2+]=C(NCCCOC[C@@H]1CCCO1)N1CCCCCC1 ZINC000195539966 342626590 /nfs/dbraw/zinc/62/65/90/342626590.db2.gz CAMZWGIZUWFAFS-AWEZNQCLSA-N 1 0 283.416 1.763 50 30 CDEARO CCOC(=O)C(C(=O)OCC)[C@@H](C)C#CC[NH+](CC)CC ZINC000003154021 349232831 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C[NH+]=C(NCc1ccco1)NC[C@@H]1CCC[C@H]1OC ZINC000195549341 342626763 /nfs/dbraw/zinc/62/67/63/342626763.db2.gz YEKILUUIFZBTPS-WCQYABFASA-N 1 0 265.357 1.760 50 30 CDEARO N#C[C@H]1CC[C@H]([NH+]2CCC(c3ncc(C(N)=O)[nH]3)CC2)C1 ZINC000685941039 539045861 /nfs/dbraw/zinc/04/58/61/539045861.db2.gz OSCCNHBAKVBTEY-JQWIXIFHSA-N 1 0 287.367 1.380 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2cccc(C#N)c2)C[C@H]1C ZINC000106840874 186139942 /nfs/dbraw/zinc/13/99/42/186139942.db2.gz CJRLAPDNDYVLPR-KGLIPLIRSA-N 1 0 273.380 1.445 50 30 CDEARO CCOC(=O)[C@@H]1CCC[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000034674302 355977742 /nfs/dbraw/zinc/97/77/42/355977742.db2.gz FKCCHSHIBKTYML-CYBMUJFWSA-N 1 0 295.383 1.024 50 30 CDEARO COC(=O)c1cccc(CN2CCC[C@H]2CO)c1C#N ZINC000089406962 359159091 /nfs/dbraw/zinc/15/90/91/359159091.db2.gz AGGVHUGAWUMIFT-LBPRGKRZSA-N 1 0 274.320 1.302 50 30 CDEARO C[N@H+](CCCCCNC(=O)/C=N/O)Cc1ccccc1 ZINC000001954647 359654303 /nfs/dbraw/zinc/65/43/03/359654303.db2.gz QVZPGDPHPMBNIX-SFQUDFHCSA-N 1 0 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C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCCS2(=O)=O)C1 ZINC000195559375 358564546 /nfs/dbraw/zinc/56/45/46/358564546.db2.gz JRMZZWOQJWYQFJ-NEPJUHHUSA-N 1 0 287.429 1.000 50 30 CDEARO CC(C)[N@@H+](CC#Cc1ccc(F)cc1)CCOCCO ZINC000252481766 131135121 /nfs/dbraw/zinc/13/51/21/131135121.db2.gz CRMNVSUPZQDMLU-UHFFFAOYSA-N 1 0 279.355 1.897 50 30 CDEARO C=CCN(Cc1ccncc1)C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000534640920 328336080 /nfs/dbraw/zinc/33/60/80/328336080.db2.gz LJNBPRNYLSIESF-UONOGXRCSA-N 1 0 259.353 1.724 50 30 CDEARO C=CCNC(NCc1ccccc1CO)=[NH+]C(C)C ZINC000095396916 1160703927 /nfs/dbraw/zinc/70/39/27/1160703927.db2.gz ZMFONBUATPPADK-UHFFFAOYSA-N 1 0 261.369 1.809 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@@]3(CC[N@@H+](C)C3)C2)N=N1 ZINC000952881735 910447702 /nfs/dbraw/zinc/44/77/02/910447702.db2.gz IWJOZCWABCVNPI-OAHLLOKOSA-N 1 0 288.395 1.896 50 30 CDEARO CN(C(=[NH2+])NCCN1CCc2ccccc2C1=O)C1CC1 ZINC000191733950 342466574 /nfs/dbraw/zinc/46/65/74/342466574.db2.gz OHQRYSAAAVSLBX-UHFFFAOYSA-N 1 0 286.379 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ZINC000820449236 1161920027 /nfs/dbraw/zinc/92/00/27/1161920027.db2.gz XXZQPCAEZFHLOD-UHFFFAOYSA-N 1 0 252.358 1.257 50 30 CDEARO N#C[C@H]1CCC[C@@H]([NH2+]CCS(=O)(=O)NCC2CCC2)C1 ZINC000192987619 342469527 /nfs/dbraw/zinc/46/95/27/342469527.db2.gz UPLGITQIKPJLEM-UONOGXRCSA-N 1 0 299.440 1.378 50 30 CDEARO N#C[C@@H]1CCC[C@@H]([NH2+]CCS(=O)(=O)NCC2CCC2)C1 ZINC000192987647 342469631 /nfs/dbraw/zinc/46/96/31/342469631.db2.gz UPLGITQIKPJLEM-ZIAGYGMSSA-N 1 0 299.440 1.378 50 30 CDEARO C[NH+](C)CCCOC1CCN(C(=O)C#CC2CC2)CC1 ZINC000408522302 230405259 /nfs/dbraw/zinc/40/52/59/230405259.db2.gz HCUUQZQOWMGXJI-UHFFFAOYSA-N 1 0 278.396 1.359 50 30 CDEARO CCN(CC1CCN(C(=[NH2+])NC)CC1)C(=O)OC(C)(C)C ZINC000095975402 185051383 /nfs/dbraw/zinc/05/13/83/185051383.db2.gz STSTYGJNKZSZAC-UHFFFAOYSA-N 1 0 298.431 1.900 50 30 CDEARO C#CC[NH+]1CCC(CCC(=O)N(CC)CC)CC1 ZINC000096007858 185063991 /nfs/dbraw/zinc/06/39/91/185063991.db2.gz NUQWOXAQFTYESM-UHFFFAOYSA-N 1 0 250.386 1.980 50 30 CDEARO CCC[NH+]1CCC(N2CCN([C@H](C)C#N)CC2)CC1 ZINC000195559616 342628490 /nfs/dbraw/zinc/62/84/90/342628490.db2.gz AIVXCCMMYANYHR-CQSZACIVSA-N 1 0 264.417 1.390 50 30 CDEARO C=CC[C@@H](C)[NH2+]Cc1cnc(N2CCN(C)CC2)nc1 ZINC000097228139 342204832 /nfs/dbraw/zinc/20/48/32/342204832.db2.gz MMLPWSHEXRMMCI-CYBMUJFWSA-N 1 0 275.400 1.283 50 30 CDEARO CCNC(NC[C@H]1CCCN(c2ncccn2)C1)=[NH+]CC ZINC000093882619 345565775 /nfs/dbraw/zinc/56/57/75/345565775.db2.gz GOUGFMKNEVWAFF-CYBMUJFWSA-N 1 0 290.415 1.268 50 30 CDEARO CN(CCCCNC(=[NH2+])N1CCOCC1)c1ccccc1 ZINC000095948342 362622135 /nfs/dbraw/zinc/62/21/35/362622135.db2.gz MVAQICCSDXWJRN-UHFFFAOYSA-N 1 0 290.411 1.550 50 30 CDEARO CC[C@@H]1CN(C(=O)c2ccc(C#N)nc2)CC[N@@H+]1C(C)C ZINC000091664227 180220828 /nfs/dbraw/zinc/22/08/28/180220828.db2.gz PJPXNDAAURZQMX-OAHLLOKOSA-N 1 0 286.379 1.898 50 30 CDEARO C[C@H]1CCNC(=O)[C@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000193567275 362953465 /nfs/dbraw/zinc/95/34/65/362953465.db2.gz QLOLTOFCQLDVGX-FZMZJTMJSA-N 1 0 273.336 1.051 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NCc2ccccc2)n1 ZINC000004178614 356021175 /nfs/dbraw/zinc/02/11/75/356021175.db2.gz CVTHZPTYOUBYQM-UHFFFAOYSA-N 1 0 255.325 1.829 50 30 CDEARO CCCOc1ccc(/C(C)=N/N)cc1CN1CCOCC1 ZINC000020081912 356524559 /nfs/dbraw/zinc/52/45/59/356524559.db2.gz QNXMOUQJEIEVBK-QGOAFFKASA-N 1 0 291.395 1.990 50 30 CDEARO C#CCN1CC[NH+](CCCc2cccc(OC)c2)CC1 ZINC000089945774 366976371 /nfs/dbraw/zinc/97/63/71/366976371.db2.gz ZRRAEWDWTXHRDK-UHFFFAOYSA-N 1 0 272.392 1.879 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2nc(C)cs2)CC1 ZINC000048610575 375863240 /nfs/dbraw/zinc/86/32/40/375863240.db2.gz HVZGZJHJZPGVOQ-UHFFFAOYSA-N 1 0 263.366 1.735 50 30 CDEARO C=CC[NH2+]C[C@@H](O)COc1cccc2[nH]c(C)cc21 ZINC000004084725 391935403 /nfs/dbraw/zinc/93/54/03/391935403.db2.gz XEMXOZVUDSYSDW-GFCCVEGCSA-N 1 0 260.337 1.992 50 30 CDEARO C=CCNC(=O)CC[N@@H+](C)[C@@H](C)Cc1ccccn1 ZINC000244715895 131084587 /nfs/dbraw/zinc/08/45/87/131084587.db2.gz LEDMTSULANRTNY-ZDUSSCGKSA-N 1 0 261.369 1.637 50 30 CDEARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(C#N)cc1 ZINC000007960757 170309835 /nfs/dbraw/zinc/30/98/35/170309835.db2.gz PUFDSHPULZIQLZ-CQSZACIVSA-N 1 0 257.337 1.772 50 30 CDEARO [NH2+]=C(Nc1ccccc1)Nc1nc2c(c(=O)[nH]1)CCCC2 ZINC000018114088 170742510 /nfs/dbraw/zinc/74/25/10/170742510.db2.gz CJTRAQNFBOTZNW-UHFFFAOYSA-N 1 0 283.335 1.707 50 30 CDEARO Cc1cc(C)c(C#N)c(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)n1 ZINC000091504940 274683398 /nfs/dbraw/zinc/68/33/98/274683398.db2.gz GLVFEUWCDWYLPK-KGLIPLIRSA-N 1 0 256.353 1.744 50 30 CDEARO CCCNC(NCCCS(=O)(=O)c1ccccc1)=[NH+]C ZINC000095397053 679812171 /nfs/dbraw/zinc/81/21/71/679812171.db2.gz BXMCCURTXDGJSK-UHFFFAOYSA-N 1 0 297.424 1.425 50 30 CDEARO C=CCNC(=O)[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000012429413 683829715 /nfs/dbraw/zinc/82/97/15/683829715.db2.gz YSRLRCCCLCXHON-ZDUSSCGKSA-N 1 0 265.401 1.095 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@H]([NH+](C)C)C2)N=N1 ZINC000952881689 910449325 /nfs/dbraw/zinc/44/93/25/910449325.db2.gz IIPGPZVIDFQEQN-LBPRGKRZSA-N 1 0 262.357 1.505 50 30 CDEARO Cc1nc(NC[C@@H]2C[N@@H+](C)CCN2C)c(C#N)c(C)c1C ZINC000826761414 925915686 /nfs/dbraw/zinc/91/56/86/925915686.db2.gz FBNVEQJXJRJXNM-CQSZACIVSA-N 1 0 287.411 1.536 50 30 CDEARO C[NH+]=C(NCCc1cccc(OC)n1)NCc1ccco1 ZINC000195536907 342626508 /nfs/dbraw/zinc/62/65/08/342626508.db2.gz NNJONJMHSCMCQM-UHFFFAOYSA-N 1 0 288.351 1.591 50 30 CDEARO C=CCC[C@@H](C)[NH2+][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000195561734 342628562 /nfs/dbraw/zinc/62/85/62/342628562.db2.gz GMZXFUCCILMABE-YPMHNXCESA-N 1 0 262.357 1.470 50 30 CDEARO CO[C@H](CNC(=[NH2+])N1CCOCC1)c1ccccc1Cl ZINC000097228176 342217418 /nfs/dbraw/zinc/21/74/18/342217418.db2.gz OLBGXNSMXOSQGZ-CYBMUJFWSA-N 1 0 297.786 1.674 50 30 CDEARO C[NH+]=C(NCCc1ccco1)N1CC[C@@H]2OCCC[C@@H]2C1 ZINC000097377830 342220250 /nfs/dbraw/zinc/22/02/50/342220250.db2.gz WFOHIZDVWHIXSK-HIFRSBDPSA-N 1 0 291.395 1.898 50 30 CDEARO Cc1ccc2nc(N3CC[NH2+]CC3)c(C#N)cc2c1 ZINC000000411060 136392051 /nfs/dbraw/zinc/39/20/51/136392051.db2.gz XJNGRIKCSVJCRP-UHFFFAOYSA-N 1 0 252.321 1.825 50 30 CDEARO C#Cc1cccc(NC(=O)C(=O)N(C)CC[NH+]2CCCC2)c1 ZINC000124314285 187132019 /nfs/dbraw/zinc/13/20/19/187132019.db2.gz NLFQFOSNSJZQDT-UHFFFAOYSA-N 1 0 299.374 1.161 50 30 CDEARO N#Cc1ccc(C[NH2+]C[C@H]2COC3(CCOCC3)O2)o1 ZINC000095991128 283146350 /nfs/dbraw/zinc/14/63/50/283146350.db2.gz IHEWMRJOZKDMAI-ZDUSSCGKSA-N 1 0 278.308 1.163 50 30 CDEARO CC1CCN(C(=O)CSC(=[NH2+])NC[C@@H]2CCCO2)CC1 ZINC000029479022 356737015 /nfs/dbraw/zinc/73/70/15/356737015.db2.gz SCDAGZZEJAVLKP-LBPRGKRZSA-N 1 0 299.440 1.472 50 30 CDEARO C[C@H]1CCCC[C@H]1[NH2+]CCC(=O)N(C)CCC#N ZINC000097163496 358004311 /nfs/dbraw/zinc/00/43/11/358004311.db2.gz ZBRCAXWSIAVQPF-QWHCGFSZSA-N 1 0 251.374 1.917 50 30 CDEARO NC(=O)[C@@H]1CCCC[C@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000097103559 283317431 /nfs/dbraw/zinc/31/74/31/283317431.db2.gz ZBRPZNPNWVGHIT-HUUCEWRRSA-N 1 0 274.339 1.811 50 30 CDEARO C[NH+](C)C[C@H](NC(=O)CC#N)c1ccc(Cl)cc1 ZINC000252485036 367569036 /nfs/dbraw/zinc/56/90/36/367569036.db2.gz GMUHHWVQUVUPHD-LBPRGKRZSA-N 1 0 265.744 1.973 50 30 CDEARO C[NH+](C)CC#CCNC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000075164303 367953792 /nfs/dbraw/zinc/95/37/92/367953792.db2.gz AUDYJJQALUMUNM-SOFGYWHQSA-N 1 0 286.331 1.110 50 30 CDEARO Cn1cc(C[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)cn1 ZINC000107149269 373799574 /nfs/dbraw/zinc/79/95/74/373799574.db2.gz HQQGKUGFXBWPEJ-ZIAGYGMSSA-N 1 0 271.368 1.728 50 30 CDEARO CC#CCNC(=O)NCc1nccn1Cc1ccccc1 ZINC000095977520 375047280 /nfs/dbraw/zinc/04/72/80/375047280.db2.gz INSUULTTXZHPEM-UHFFFAOYSA-N 1 0 282.347 1.754 50 30 CDEARO COCC[NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000002645170 375285560 /nfs/dbraw/zinc/28/55/60/375285560.db2.gz DWYJSKICZQVNTO-UHFFFAOYSA-N 1 0 267.716 1.386 50 30 CDEARO CCCN(CC#Cc1ccccc1)C(=O)[C@@H]1CC[NH2+]C1 ZINC000055099462 377572271 /nfs/dbraw/zinc/57/22/71/377572271.db2.gz YTARVZRSWNMITQ-MRXNPFEDSA-N 1 0 270.376 1.886 50 30 CDEARO CCOC(=O)/C(=C/C=C/[NH+](C)C)C(=O)C(F)(F)F ZINC000071864209 390619846 /nfs/dbraw/zinc/61/98/46/390619846.db2.gz ALTVELAXYXCPIG-KQQUZDAGSA-N 1 0 265.231 1.683 50 30 CDEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccco3)c2C1 ZINC000018222566 391148660 /nfs/dbraw/zinc/14/86/60/391148660.db2.gz HJKKZYOQOYLCJF-UHFFFAOYSA-N 1 0 254.293 1.783 50 30 CDEARO C=CCNC(=O)CC[N@@H+](C)Cc1ccc2nsnc2c1 ZINC000244858537 131084308 /nfs/dbraw/zinc/08/43/08/131084308.db2.gz VNAAETAHMVALPP-UHFFFAOYSA-N 1 0 290.392 1.815 50 30 CDEARO COC(=O)CC[N@@H+]1CCN(c2cccc(C#N)n2)[C@H](C)C1 ZINC000089265518 135058721 /nfs/dbraw/zinc/05/87/21/135058721.db2.gz NHGDBYXDIWOWQG-GFCCVEGCSA-N 1 0 288.351 1.027 50 30 CDEARO C[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C#N)CC1 ZINC000275888049 135115385 /nfs/dbraw/zinc/11/53/85/135115385.db2.gz XMAKQGURURAUCK-LLVKDONJSA-N 1 0 279.771 1.714 50 30 CDEARO COCCC[NH2+]CC#CCOc1ccc(OC)cc1 ZINC000002839837 169836393 /nfs/dbraw/zinc/83/63/93/169836393.db2.gz PCGPNTFDNQIONV-UHFFFAOYSA-N 1 0 263.337 1.704 50 30 CDEARO N#Cc1ccccc1-c1ccc(CN2CCO[C@H](C[NH3+])C2)o1 ZINC000071497728 176191985 /nfs/dbraw/zinc/19/19/85/176191985.db2.gz WZFMIYBJTWFYPQ-OAHLLOKOSA-N 1 0 297.358 1.978 50 30 CDEARO CNC(NCc1ccc(Br)cc1)=[NH+]C ZINC000075607007 260291351 /nfs/dbraw/zinc/29/13/51/260291351.db2.gz YQBHRUVHVGAKEZ-UHFFFAOYSA-N 1 0 256.147 1.744 50 30 CDEARO Cc1cc(C)c(C#N)c(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534668524 328346314 /nfs/dbraw/zinc/34/63/14/328346314.db2.gz PQMKZFFYABESEI-UHFFFAOYSA-N 1 0 288.395 1.686 50 30 CDEARO CC[N@@H+]1CCCC[C@@H]1CNc1ncc(C#N)c(N)n1 ZINC000670458672 483040753 /nfs/dbraw/zinc/04/07/53/483040753.db2.gz VRPCSBGZDKAICZ-LLVKDONJSA-N 1 0 260.345 1.217 50 30 CDEARO Cc1[nH]c(C[N@@H+]2CCC[C@]3(CCC(=O)NC3)C2)cc1C#N ZINC000670473114 483082519 /nfs/dbraw/zinc/08/25/19/483082519.db2.gz LGFRXUMHMSFYCL-MRXNPFEDSA-N 1 0 286.379 1.687 50 30 CDEARO CN(Cc1cc(C#CCO)cs1)[C@@H]1CC[N@H+](C)C1 ZINC000311102402 687821274 /nfs/dbraw/zinc/82/12/74/687821274.db2.gz KNTBBTFYCNEFRL-CYBMUJFWSA-N 1 0 264.394 1.228 50 30 CDEARO C[NH+](C)[C@@H]1C[C@H](Nc2cncc(C#N)n2)C12CCC2 ZINC000585118013 930977621 /nfs/dbraw/zinc/97/76/21/930977621.db2.gz SBFGDNUWNGDSFV-NWDGAFQWSA-N 1 0 257.341 1.633 50 30 CDEARO C=CCNC(=O)[C@@H](C)N1CCC([NH+]2CCSCC2)CC1 ZINC001506396631 975148012 /nfs/dbraw/zinc/14/80/12/975148012.db2.gz DAXPHKSRDXKHEL-CYBMUJFWSA-N 1 0 297.468 1.190 50 30 CDEARO C=C(C)C[NH+]1CCN(CCC(=O)NC2CCCC2)CC1 ZINC001506404808 975151811 /nfs/dbraw/zinc/15/18/11/975151811.db2.gz RQLKRXONNDONOM-UHFFFAOYSA-N 1 0 279.428 1.629 50 30 CDEARO [NH2+]=C(NC[C@@H]1SCCc2ccccc21)N1CCOCC1 ZINC000095964059 185045041 /nfs/dbraw/zinc/04/50/41/185045041.db2.gz SUJARPNCPJDFAQ-AWEZNQCLSA-N 1 0 291.420 1.664 50 30 CDEARO CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]CC#Cc2ccccc2)C1 ZINC000685943498 539046052 /nfs/dbraw/zinc/04/60/52/539046052.db2.gz RVJUZFPNMLUGIS-HZPDHXFCSA-N 1 0 291.416 1.984 50 30 CDEARO CCOc1ccccc1CCNC(=[NH2+])N1CCSCC1 ZINC000104193560 346462809 /nfs/dbraw/zinc/46/28/09/346462809.db2.gz MVOMRXISHMRHFA-UHFFFAOYSA-N 1 0 293.436 1.991 50 30 CDEARO CCN1CCC(CNc2nccnc2C#N)([NH+](C)C)CC1 ZINC000584894552 349354390 /nfs/dbraw/zinc/35/43/90/349354390.db2.gz UBMPKXWNXYEZHO-UHFFFAOYSA-N 1 0 288.399 1.176 50 30 CDEARO CC[C@H]1CN(Cc2ccccc2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906656 186149594 /nfs/dbraw/zinc/14/95/94/186149594.db2.gz KDQLUAJWIFNHOB-YOEHRIQHSA-N 1 0 287.407 1.835 50 30 CDEARO C[NH+]1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 ZINC000023013693 357612788 /nfs/dbraw/zinc/61/27/88/357612788.db2.gz FZZNGUVUCZUMBA-UHFFFAOYSA-N 1 0 257.337 1.630 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1nncn1C(C)C ZINC000426491588 360676931 /nfs/dbraw/zinc/67/69/31/360676931.db2.gz VNUYICNREIBPMQ-UHFFFAOYSA-N 1 0 293.400 1.388 50 30 CDEARO C=C(C)[C@H]1CC=C(C[NH+]2CCN(CCO)CC2)CC1 ZINC000019634480 364080008 /nfs/dbraw/zinc/08/00/08/364080008.db2.gz TWGJTEFHLIKXNK-INIZCTEOSA-N 1 0 264.413 1.899 50 30 CDEARO C[C@H]1CN(C)CCN1C(=O)Cc1ccc(C#N)cc1 ZINC000089938062 366969481 /nfs/dbraw/zinc/96/94/81/366969481.db2.gz GIPXDVTYZAWZPY-LBPRGKRZSA-N 1 0 257.337 1.263 50 30 CDEARO COCCNC(N[C@@H](C)c1cccs1)=[NH+]CCOC ZINC000089910152 366966822 /nfs/dbraw/zinc/96/68/22/366966822.db2.gz QHRLDOMSVJDANH-NSHDSACASA-N 1 0 285.413 1.637 50 30 CDEARO CCNC(NCCc1cn2c(n1)CCCC2)=[NH+]CC ZINC000097199648 375153185 /nfs/dbraw/zinc/15/31/85/375153185.db2.gz AJEBZIXDWQYVGW-UHFFFAOYSA-N 1 0 263.389 1.337 50 30 CDEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2)n1 ZINC000005129858 170069019 /nfs/dbraw/zinc/06/90/19/170069019.db2.gz RGHDYJOLJODHCK-UHFFFAOYSA-N 1 0 261.260 1.276 50 30 CDEARO CC(C)COc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000004904165 326813089 /nfs/dbraw/zinc/81/30/89/326813089.db2.gz PNAOPOPZWDHKJR-UHFFFAOYSA-N 1 0 273.340 1.676 50 30 CDEARO C=CCCS(=O)(=O)N[C@@H](C)C[NH+]1CCCCC1 ZINC000097104198 329526608 /nfs/dbraw/zinc/52/66/08/329526608.db2.gz MSOGBSBUPZXEPZ-LBPRGKRZSA-N 1 0 260.403 1.356 50 30 CDEARO C[NH+](C)CC(=O)N[C@@H](C#N)c1ccc(Cl)cc1 ZINC000195574428 331178612 /nfs/dbraw/zinc/17/86/12/331178612.db2.gz YYYWLIXALDIAJD-NSHDSACASA-N 1 0 251.717 1.582 50 30 CDEARO C[NH+]=C(NC[C@@H](C)COCc1ccccc1)N(C)C ZINC000095975408 692807276 /nfs/dbraw/zinc/80/72/76/692807276.db2.gz QWWBTCQRCRSFKN-CYBMUJFWSA-N 1 0 263.385 1.976 50 30 CDEARO COc1ccccc1OCC#CC[NH2+]C[C@H]1CCCO1 ZINC000004840129 693389128 /nfs/dbraw/zinc/38/91/28/693389128.db2.gz OTMARELRHWWDCA-CQSZACIVSA-N 1 0 275.348 1.846 50 30 CDEARO Cc1cc(C[C@@H]2C[N@H+](Cc3ccccc3C#N)C[C@@H]2O)[nH]n1 ZINC001704337442 1177693223 /nfs/dbraw/zinc/69/32/23/1177693223.db2.gz YWQLNDQRCBPQDU-WBVHZDCISA-N 1 0 296.374 1.625 50 30 CDEARO C=CC[N@H+]1CCC[C@H]1C(=O)N(C)Cc1c[nH]nc1C ZINC000952961073 910468599 /nfs/dbraw/zinc/46/85/99/910468599.db2.gz GHZHBAYBOLZLSD-ZDUSSCGKSA-N 1 0 262.357 1.327 50 30 CDEARO CN(C)C(=[NH+]CCC(=O)NCc1ccccc1)N(C)C ZINC000095948357 185039343 /nfs/dbraw/zinc/03/93/43/185039343.db2.gz MNCODCGNLWONLH-UHFFFAOYSA-N 1 0 276.384 1.172 50 30 CDEARO C=CC[N@H+]1C[C@@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC000685939528 539045706 /nfs/dbraw/zinc/04/57/06/539045706.db2.gz YGZAFFJZCWGELO-UKRRQHHQSA-N 1 0 265.401 1.047 50 30 CDEARO [NH2+]=C(NC[C@H]1CCOc2ccccc21)N1CCSCC1 ZINC000097227337 185568289 /nfs/dbraw/zinc/56/82/89/185568289.db2.gz FRDJTCKCZXRYFS-GFCCVEGCSA-N 1 0 291.420 1.916 50 30 CDEARO CC(=O)N1CC[C@@H]([NH2+]Cc2cccc(C#N)c2)[C@H](C)C1 ZINC000089937552 347626384 /nfs/dbraw/zinc/62/63/84/347626384.db2.gz VWXOOWFRPJGELB-MLGOLLRUSA-N 1 0 271.364 1.905 50 30 CDEARO C[C@@H]1CCNC(=O)[C@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000193567258 362953281 /nfs/dbraw/zinc/95/32/81/362953281.db2.gz QLOLTOFCQLDVGX-RISCZKNCSA-N 1 0 273.336 1.051 50 30 CDEARO CCNC(NCCc1nc(C)c(C)s1)=[NH+]CC ZINC000195540374 363457882 /nfs/dbraw/zinc/45/78/82/363457882.db2.gz BFUNVOAAQQFONA-UHFFFAOYSA-N 1 0 254.403 1.877 50 30 CDEARO C=C(C)CN(CC)C(=O)CN1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000247161906 356702676 /nfs/dbraw/zinc/70/26/76/356702676.db2.gz KJIHSWIKKQYBRX-HUUCEWRRSA-N 1 0 279.428 1.580 50 30 CDEARO C=CCOc1ccccc1CN1CCO[C@H]([C@@H](C)[NH3+])C1 ZINC000097095750 357953615 /nfs/dbraw/zinc/95/36/15/357953615.db2.gz LMRCZRCHUCBZFQ-CJNGLKHVSA-N 1 0 276.380 1.799 50 30 CDEARO C[N@@H+]1CC[C@H]2[C@@H](CCCN2C(=O)C#Cc2ccccc2)C1 ZINC000247441844 358326316 /nfs/dbraw/zinc/32/63/16/358326316.db2.gz XCVWDJXGEOUYIZ-IRXDYDNUSA-N 1 0 282.387 1.981 50 30 CDEARO C[NH+](C)CC[C@H]1CN(c2ncccc2C#N)CCO1 ZINC000071747323 358843979 /nfs/dbraw/zinc/84/39/79/358843979.db2.gz UMVUCLOSDHITDF-ZDUSSCGKSA-N 1 0 260.341 1.110 50 30 CDEARO N#Cc1cccc(C[N@@H+]2CCCOCCNC(=O)CC2)c1 ZINC000257177479 359117598 /nfs/dbraw/zinc/11/75/98/359117598.db2.gz BDYKIFJHUNTJNI-UHFFFAOYSA-N 1 0 287.363 1.287 50 30 CDEARO C#CCNC(=O)CN(CC)Cc1cccc([N+](=O)[O-])c1 ZINC000030967518 375705026 /nfs/dbraw/zinc/70/50/26/375705026.db2.gz FOSVJJSXYIXEQC-UHFFFAOYSA-N 1 0 275.308 1.166 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ncccc2C)CC1 ZINC000049376795 375936342 /nfs/dbraw/zinc/93/63/42/375936342.db2.gz DAKXQGDKPHEIHZ-UHFFFAOYSA-N 1 0 257.337 1.674 50 30 CDEARO CC(C)N(C(=O)C[n+]1cccc(/C=N/O)c1)C(C)C ZINC000001919997 390141153 /nfs/dbraw/zinc/14/11/53/390141153.db2.gz QXCFNTRIAFKLRN-OVCLIPMQSA-O 1 0 264.349 1.428 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccco1 ZINC000036096481 172438194 /nfs/dbraw/zinc/43/81/94/172438194.db2.gz QMCZNVLMUXMHMA-CQSZACIVSA-N 1 0 283.368 1.682 50 30 CDEARO N#Cc1cccc(NCC[N@H+]2CCC[C@H](CO)C2)n1 ZINC000670428820 482959221 /nfs/dbraw/zinc/95/92/21/482959221.db2.gz AFSSDHXJSDKCCV-LBPRGKRZSA-N 1 0 260.341 1.069 50 30 CDEARO CCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1 ZINC000001727006 520095374 /nfs/dbraw/zinc/09/53/74/520095374.db2.gz MKRMZAXYZBUBME-UHFFFAOYSA-O 1 0 265.333 1.197 50 30 CDEARO CCN(C[C@@H]1CC[N@H+](CC)C1)C(=O)c1cc(C#N)c[nH]1 ZINC000952971238 615203774 /nfs/dbraw/zinc/20/37/74/615203774.db2.gz IENHGOOVJUVPGT-GFCCVEGCSA-N 1 0 274.368 1.690 50 30 CDEARO COc1c(F)cc(NC(=O)NCC#CC[NH+](C)C)cc1F ZINC000864061171 695385868 /nfs/dbraw/zinc/38/58/68/695385868.db2.gz VUEPEYPTEIXIJA-UHFFFAOYSA-N 1 0 297.305 1.660 50 30 CDEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(c(C(=O)NC)nn2C)C1 ZINC000014741613 696203115 /nfs/dbraw/zinc/20/31/15/696203115.db2.gz NCABBQVEPKNMPC-GFCCVEGCSA-N 1 0 288.395 1.311 50 30 CDEARO CC[NH+]=C(NCCc1ccn(C(C)C)n1)N[C@@H]1C[C@H]1C ZINC000095405829 723805615 /nfs/dbraw/zinc/80/56/15/723805615.db2.gz IWYNHOSUYXUPEF-TZMCWYRMSA-N 1 0 277.416 1.970 50 30 CDEARO C[NH+]=C(NCCCCCOC)NCc1ccn(C(C)C)n1 ZINC000095405815 725565694 /nfs/dbraw/zinc/56/56/94/725565694.db2.gz LOTCNSUONWQLKY-UHFFFAOYSA-N 1 0 295.431 1.946 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@@H](C2CC2)[NH+](C)C)N=N1 ZINC000952881220 910445517 /nfs/dbraw/zinc/44/55/17/910445517.db2.gz KUTUJHFAEAVAJL-ZDUSSCGKSA-N 1 0 276.384 1.799 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@]3(CC[N@@H+](C)C3)C2)N=N1 ZINC000952881725 910448204 /nfs/dbraw/zinc/44/82/04/910448204.db2.gz IWJOZCWABCVNPI-HNNXBMFYSA-N 1 0 288.395 1.896 50 30 CDEARO C=CC[N@H+](C)CCn1cc(Br)c([N+](=O)[O-])n1 ZINC000585119173 930982335 /nfs/dbraw/zinc/98/23/35/930982335.db2.gz VGJIXXIYQDDAEF-UHFFFAOYSA-N 1 0 289.133 1.672 50 30 CDEARO CNC(N[C@H]1CCN(c2cc(Cl)ccc2OC)C1)=[NH+]C ZINC000095939053 185035253 /nfs/dbraw/zinc/03/52/53/185035253.db2.gz YCZNFZKGCJOFNX-NSHDSACASA-N 1 0 296.802 1.722 50 30 CDEARO C=C(C)CN1C(=O)[C@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1=O ZINC000104380598 185987272 /nfs/dbraw/zinc/98/72/72/185987272.db2.gz YJKOTPTWJBQOOB-GJZGRUSLSA-N 1 0 284.359 1.680 50 30 CDEARO CC[C@H]1CN(Cc2cccc(C#N)c2)CC[N@@H+]1C[C@H](C)O ZINC000106906686 186149753 /nfs/dbraw/zinc/14/97/53/186149753.db2.gz OQOZJHLTTGKBND-YOEHRIQHSA-N 1 0 287.407 1.835 50 30 CDEARO O=C1c2ccccc2C(=O)C1=CNCCc1c[nH]cn1 ZINC000003766896 356009583 /nfs/dbraw/zinc/00/95/83/356009583.db2.gz AINLNRROFIMCBU-UHFFFAOYSA-N 1 0 267.288 1.505 50 30 CDEARO CC(NCCC[NH+](C)C)=C1C(=O)c2ccccc2C1=O ZINC000100553491 358831780 /nfs/dbraw/zinc/83/17/80/358831780.db2.gz SURVWYOYOJAVBK-UHFFFAOYSA-N 1 0 272.348 1.881 50 30 CDEARO C=CCOc1ccccc1OC[C@H](O)C[NH2+]C(C)C ZINC000001542924 361462585 /nfs/dbraw/zinc/46/25/85/361462585.db2.gz CEMAWMOMDPGJMB-CYBMUJFWSA-N 1 0 265.353 1.989 50 30 world CDEARO N#Cc1ccc(OC[C@H](O)C[NH2+][C@H]2CCC[C@H]2C#N)cc1 ZINC000253428035 373734933 /nfs/dbraw/zinc/73/49/33/373734933.db2.gz HPCIOFDFCXCDLQ-LZWOXQAQSA-N 1 0 285.347 1.580 50 30 CDEARO Cn1c[n+](N=Cc2ccc(Br)cc2)cn1 ZINC000254577219 375157253 /nfs/dbraw/zinc/15/72/53/375157253.db2.gz LYGBEYCZMCKIGB-UHFFFAOYSA-N 1 0 266.122 1.352 50 30 CDEARO C#CC(C)(C)[N@@H+](C)Cc1cc(-c2cnn(C)c2)no1 ZINC000285593753 196337340 /nfs/dbraw/zinc/33/73/40/196337340.db2.gz BPHNFSZPGSOALG-UHFFFAOYSA-N 1 0 258.325 1.919 50 30 CDEARO C=CCN(C)c1nc(-c2cccnc2)nc2c1C[NH2+]C2 ZINC000072166578 176331684 /nfs/dbraw/zinc/33/16/84/176331684.db2.gz BFQRMAGWKHUNPR-UHFFFAOYSA-N 1 0 267.336 1.764 50 30 CDEARO CC[NH+]1CCC(N2CCn3nc(C#N)cc3C2)CC1 ZINC000670447916 482999423 /nfs/dbraw/zinc/99/94/23/482999423.db2.gz OYOSYFSUFHEOEG-UHFFFAOYSA-N 1 0 259.357 1.055 50 30 CDEARO CC(C)Oc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000005059647 519778910 /nfs/dbraw/zinc/77/89/10/519778910.db2.gz PRDPWBUHPXBYDA-UHFFFAOYSA-N 1 0 259.313 1.428 50 30 CDEARO C=CCn1c(SC[C@H](O)CC)nnc1C1CC[NH2+]CC1 ZINC000426444897 527341403 /nfs/dbraw/zinc/34/14/03/527341403.db2.gz IXWJQODYGWIPAP-GFCCVEGCSA-N 1 0 296.440 1.794 50 30 CDEARO C[NH+]=C(NCCCOCc1ccco1)N[C@@H]1C[C@@H]1C ZINC000095959960 726126317 /nfs/dbraw/zinc/12/63/17/726126317.db2.gz HLSWYRIKUWHKQQ-WCQYABFASA-N 1 0 265.357 1.760 50 30 CDEARO COc1ccc([N+](=O)[O-])cc1CNC(=[NH2+])N1CCCCC1 ZINC000097001313 727410337 /nfs/dbraw/zinc/41/03/37/727410337.db2.gz NNXHQJZHLPVXGE-UHFFFAOYSA-N 1 0 292.339 1.904 50 30 CDEARO C=CCNC(NCCC(=O)NCCC)=[NH+]CCCC ZINC000089954712 728319466 /nfs/dbraw/zinc/31/94/66/728319466.db2.gz RSGLMMVGDAHWFB-UHFFFAOYSA-N 1 0 268.405 1.424 50 30 CDEARO C=CCNC(NCc1cccnc1N(C)C)=[NH+]CCOC ZINC000095350499 934972056 /nfs/dbraw/zinc/97/20/56/934972056.db2.gz INYNFVZQFAAGNY-UHFFFAOYSA-N 1 0 291.399 1.015 50 30 CDEARO C[NH+]=C(NC1CC1)N1CCC(OCCCOC)CC1 ZINC000095975396 185051086 /nfs/dbraw/zinc/05/10/86/185051086.db2.gz WXLLSEOTBKZKQS-UHFFFAOYSA-N 1 0 269.389 1.242 50 30 CDEARO C[NH+]=C(NCCc1cn2ccccc2n1)NCc1ccco1 ZINC000253420581 361943039 /nfs/dbraw/zinc/94/30/39/361943039.db2.gz IIVMAGUUOKDNTQ-UHFFFAOYSA-N 1 0 297.362 1.835 50 30 CDEARO [NH2+]=C(NC[C@H]1COC2(CCCCC2)O1)N1CCCCC1 ZINC000097033814 185156623 /nfs/dbraw/zinc/15/66/23/185156623.db2.gz LGRDOPWBIOAVRY-ZDUSSCGKSA-N 1 0 281.400 1.863 50 30 CDEARO C[NH+]=C(NCCOC)N1CC[C@H](c2ccc(OC)cc2)C1 ZINC000097212841 342217351 /nfs/dbraw/zinc/21/73/51/342217351.db2.gz ZDLZXLVNLJJNOT-AWEZNQCLSA-N 1 0 291.395 1.706 50 30 CDEARO C=C(C)C[N@H+]1CCC[C@H]([C@]2(C)NC(=O)N(C)C2=O)C1 ZINC000257366073 539096241 /nfs/dbraw/zinc/09/62/41/539096241.db2.gz HZYVIOPMYOJGKT-FZMZJTMJSA-N 1 0 265.357 1.215 50 30 CDEARO CNC(NCCc1ccccc1OC(F)(F)F)=[NH+]C ZINC000097227584 358040586 /nfs/dbraw/zinc/04/05/86/358040586.db2.gz VIKATKILKCFTOP-UHFFFAOYSA-N 1 0 275.274 1.923 50 30 CDEARO C#C[C@](C)(CC)[NH2+]CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000408523953 359932002 /nfs/dbraw/zinc/93/20/02/359932002.db2.gz OSRSHAVHPUIAKV-MRXNPFEDSA-N 1 0 287.363 1.975 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCC[C@@H]1CCOC1 ZINC000426500376 360677480 /nfs/dbraw/zinc/67/74/80/360677480.db2.gz YFLWNJIHFIIVQE-JTQLQIEISA-N 1 0 268.386 1.442 50 30 CDEARO CNC(NC[C@@H](C)Oc1ccccc1Cl)=[NH+]C ZINC000252485462 367569456 /nfs/dbraw/zinc/56/94/56/367569456.db2.gz GWBFKPFYHIGQAF-SECBINFHSA-N 1 0 255.749 1.902 50 30 CDEARO C[NH+](C)CC#CCNC(=O)NCc1cccs1 ZINC000075164351 367953825 /nfs/dbraw/zinc/95/38/25/367953825.db2.gz JESIVELVENGCJI-UHFFFAOYSA-N 1 0 251.355 1.112 50 30 CDEARO C#CCN(CC#N)C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000253431941 373746084 /nfs/dbraw/zinc/74/60/84/373746084.db2.gz VOJXLRJVMDHWBL-QGZVFWFLSA-N 1 0 295.386 1.884 50 30 CDEARO C=CCCS(=O)(=O)NCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000095420575 374923768 /nfs/dbraw/zinc/92/37/68/374923768.db2.gz DCSWPSAVGQNHEX-BETUJISGSA-N 1 0 274.430 1.460 50 30 CDEARO C=CCN(CC=C)C(=O)C[NH2+][C@H](C)c1cn(C)nc1C ZINC000095462583 374959078 /nfs/dbraw/zinc/95/90/78/374959078.db2.gz VNYDPVJFBZDLEJ-GFCCVEGCSA-N 1 0 276.384 1.580 50 30 CDEARO COc1cccc(C(=O)C[n+]2cccc(C#N)c2)c1 ZINC000005671077 170126182 /nfs/dbraw/zinc/12/61/82/170126182.db2.gz MIJQLIXCETWWQV-UHFFFAOYSA-N 1 0 253.281 1.737 50 30 CDEARO CCC#CC[NH+]1CCC2(CN(CC)C(=O)O2)CC1 ZINC000077406199 276200608 /nfs/dbraw/zinc/20/06/08/276200608.db2.gz BJZYVSIEAGELJL-UHFFFAOYSA-N 1 0 250.342 1.707 50 30 CDEARO CC(C)(C)C(=O)C[n+]1cnn(CC(=O)c2ccccc2)c1 ZINC000003209631 518558235 /nfs/dbraw/zinc/55/82/35/518558235.db2.gz DBNGEYRONZXDJD-UHFFFAOYSA-N 1 0 286.355 1.669 50 30 CDEARO CC[NH+]=C(NCCc1ccc2c(c1)CCO2)NC1CC1 ZINC000095405855 729397736 /nfs/dbraw/zinc/39/77/36/729397736.db2.gz CCFMCYYFGMXUCJ-UHFFFAOYSA-N 1 0 273.380 1.882 50 30 CDEARO Cc1c(C[NH2+][C@@H]2c3ccccc3C[C@@H]2O)cc(C#N)n1C ZINC000085333826 179021762 /nfs/dbraw/zinc/02/17/62/179021762.db2.gz ROLWAWRVKQLBRD-DLBZAZTESA-N 1 0 281.359 1.953 50 30 CDEARO C=CCCC(=O)N1CCC(C[N@H+]2CCN(C)C[C@H]2C)CC1 ZINC000085468067 179073172 /nfs/dbraw/zinc/07/31/72/179073172.db2.gz TXNOZHGUFXUWQP-OAHLLOKOSA-N 1 0 293.455 1.827 50 30 CDEARO N#Cc1cccc(C(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)c1 ZINC000106166553 186103454 /nfs/dbraw/zinc/10/34/54/186103454.db2.gz OLFOHOQAMVDQIC-GJZGRUSLSA-N 1 0 285.347 1.151 50 30 CDEARO CC[NH+]=C(NCC[C@@H]1CCCO1)NCCn1cccc1 ZINC000195546165 363454126 /nfs/dbraw/zinc/45/41/26/363454126.db2.gz ZPYHXBCPCXBRFP-AWEZNQCLSA-N 1 0 278.400 1.612 50 30 CDEARO CC[NH+]1CCC(CNC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000584088420 366272443 /nfs/dbraw/zinc/27/24/43/366272443.db2.gz VBKYTBBQMIGIPE-UHFFFAOYSA-N 1 0 260.341 1.348 50 30 CDEARO Cn1c(N)c(C#N)c2c(c1=S)C[N@H+](C)C(C)(C)C2 ZINC000013556566 357171394 /nfs/dbraw/zinc/17/13/94/357171394.db2.gz RFFCNHNTTKNPRR-UHFFFAOYSA-N 1 0 262.382 1.975 50 30 CDEARO CNC(NCCc1ccc(F)c(Br)c1)=[NH+]C ZINC000069656039 357688457 /nfs/dbraw/zinc/68/84/57/357688457.db2.gz QHFTVPMQSFSQFM-UHFFFAOYSA-N 1 0 288.164 1.926 50 30 CDEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)NCCC ZINC000008300035 359112737 /nfs/dbraw/zinc/11/27/37/359112737.db2.gz RTKFPUBXPJLKTA-RWMBFGLXSA-N 1 0 251.374 1.592 50 30 biogenic,in-vitro CDEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccco1 ZINC000036096479 360911325 /nfs/dbraw/zinc/91/13/25/360911325.db2.gz QMCZNVLMUXMHMA-AWEZNQCLSA-N 1 0 283.368 1.682 50 30 CDEARO C[NH+]1CCN(C=NN=C(C=NO)c2ccc(F)cc2)CC1 ZINC000252611786 368687757 /nfs/dbraw/zinc/68/77/57/368687757.db2.gz INUFOHADAFDARY-UHFFFAOYSA-N 1 0 291.330 1.266 50 30 CDEARO Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1 ZINC000019758667 374784659 /nfs/dbraw/zinc/78/46/59/374784659.db2.gz DZOKIWHKKHIQQO-UHFFFAOYSA-N 1 0 277.393 1.994 50 30 CDEARO C#CCOC1CC[NH+]([C@H](C)C(=O)N(C)C(C)C)CC1 ZINC000095406248 374908944 /nfs/dbraw/zinc/90/89/44/374908944.db2.gz HAZXKLSHUJRKEY-CYBMUJFWSA-N 1 0 266.385 1.356 50 30 CDEARO C=CCn1cc(CN2CCO[C@H](CC[NH+](C)C)C2)c(C)n1 ZINC000011934983 391640517 /nfs/dbraw/zinc/64/05/17/391640517.db2.gz CPEDBMIVDAFIOH-MRXNPFEDSA-N 1 0 292.427 1.530 50 30 CDEARO C=C(C)COc1cccc(C[NH2+]CCN2CCNC2=O)c1 ZINC000055036330 391599661 /nfs/dbraw/zinc/59/96/61/391599661.db2.gz ITTQNCSGMYHVOD-UHFFFAOYSA-N 1 0 289.379 1.756 50 30 CDEARO CC1(C)CCC[C@](C)(C#CC[NH+](CCO)CCO)O1 ZINC000006668687 276111422 /nfs/dbraw/zinc/11/14/22/276111422.db2.gz JBFXOOTXVNWYHR-OAHLLOKOSA-N 1 0 269.385 1.014 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cc(C#N)cn1C ZINC000089967871 630686595 /nfs/dbraw/zinc/68/65/95/630686595.db2.gz XZVZJJYCMFGQGU-CYBMUJFWSA-N 1 0 287.363 1.787 50 30 CDEARO C#CC1(O)CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000585133313 1164216556 /nfs/dbraw/zinc/21/65/56/1164216556.db2.gz FMPGXMPHFQVIRJ-UHFFFAOYSA-N 1 0 260.293 1.555 50 30 CDEARO [NH2+]=C(NCC1CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000095948303 732028173 /nfs/dbraw/zinc/02/81/73/732028173.db2.gz YUBFNCBMPHSUCB-UHFFFAOYSA-N 1 0 276.359 1.672 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)[C@H]2CCCO2)CC1 ZINC000952989011 910555656 /nfs/dbraw/zinc/55/56/56/910555656.db2.gz RKNLUYRGWPSNDQ-OAHLLOKOSA-N 1 0 278.396 1.407 50 30 CDEARO CC(C)(O)C#Cc1cccc(C(=O)NCCc2c[nH]cn2)c1 ZINC000828172158 926059642 /nfs/dbraw/zinc/05/96/42/926059642.db2.gz BVFNONWSMMJJML-UHFFFAOYSA-N 1 0 297.358 1.505 50 30 CDEARO COc1ccc2oc(=O)c(C(=O)C[n+]3ccccc3)cc2c1 ZINC000002072131 355959091 /nfs/dbraw/zinc/95/90/91/355959091.db2.gz ZNNDMCXVJLSGPU-UHFFFAOYSA-N 1 0 296.302 1.972 50 30 CDEARO COc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCC3)cc1 ZINC000002484473 355971237 /nfs/dbraw/zinc/97/12/37/355971237.db2.gz JQUSCGCLFHANME-UHFFFAOYSA-N 1 0 299.334 1.326 50 30 CDEARO C=CCOc1cccc(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)c1 ZINC000299756791 357126182 /nfs/dbraw/zinc/12/61/82/357126182.db2.gz FSYUUHFKYIRNTO-ZIAGYGMSSA-N 1 0 291.351 1.096 50 30 CDEARO C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CC(C)(C)OC1(C)C ZINC000097100337 357971467 /nfs/dbraw/zinc/97/14/67/357971467.db2.gz QGSGGPCMSGLASP-GHMZBOCLSA-N 1 0 252.358 1.060 50 30 CDEARO COCCC[N@@H+]1CCCN(C(=O)c2ccc(C#N)[nH]2)CC1 ZINC000089410273 359265950 /nfs/dbraw/zinc/26/59/50/359265950.db2.gz XGFGUDVNWCEJFM-UHFFFAOYSA-N 1 0 290.367 1.071 50 30 CDEARO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1c1ccccc1 ZINC000014083242 361376975 /nfs/dbraw/zinc/37/69/75/361376975.db2.gz PQBPUXLWEHWCGC-CQSZACIVSA-N 1 0 287.363 1.835 50 30 CDEARO Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCC[C@H]1C[NH3+] ZINC000089091642 368828085 /nfs/dbraw/zinc/82/80/85/368828085.db2.gz UALXBOOGQHUKGK-QWHCGFSZSA-N 1 0 293.392 1.272 50 30 CDEARO CN(Cc1ccc(C#N)cc1)c1ncnc2c1CN(C)CC2 ZINC000065474265 374269082 /nfs/dbraw/zinc/26/90/82/374269082.db2.gz INGLQEFISKNQFF-UHFFFAOYSA-N 1 0 293.374 1.973 50 30 CDEARO CN(C)/C=[NH+]/c1nc2ccccc2nc1N1CCOCC1 ZINC000008663848 377193593 /nfs/dbraw/zinc/19/35/93/377193593.db2.gz HGEWUPQVNCTXLG-LFIBNONCSA-N 1 0 285.351 1.688 50 30 CDEARO CCNC(=[NH2+])Nc1nc(C)c2ccc(OC)cc2n1 ZINC000061852408 262403801 /nfs/dbraw/zinc/40/38/01/262403801.db2.gz YEWRTWOMARTFRM-UHFFFAOYSA-N 1 0 259.313 1.503 50 30 CDEARO COc1ccc(C#N)cc1C[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000130626235 323210783 /nfs/dbraw/zinc/21/07/83/323210783.db2.gz PDVQMPFAIIFBTG-KGLIPLIRSA-N 1 0 287.363 1.701 50 30 CDEARO Cn1cc(CN2C[C@H]3CCC[C@@H](C2)[N@H+](C)C3)cc1C#N ZINC000670450777 483016120 /nfs/dbraw/zinc/01/61/20/483016120.db2.gz SIMHDZUMWVNJKP-ZFWWWQNUSA-N 1 0 272.396 1.813 50 30 CDEARO C=C(C)COc1ccccc1C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000067755600 518620286 /nfs/dbraw/zinc/62/02/86/518620286.db2.gz LGAFLXXMCBIXCG-ZDUSSCGKSA-N 1 0 290.363 1.441 50 30 CDEARO C=CCN(C(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1)C1CCCC1 ZINC000055342219 518737813 /nfs/dbraw/zinc/73/78/13/518737813.db2.gz UTYMGVCKZZRGPS-ZDUSSCGKSA-N 1 0 293.411 1.141 50 30 CDEARO COc1ccccc1CNC(=O)C[n+]1cccc(C(C)=O)c1 ZINC000007716505 524467168 /nfs/dbraw/zinc/46/71/68/524467168.db2.gz QSQWKWNAUYFOMP-UHFFFAOYSA-O 1 0 299.350 1.502 50 30 CDEARO CN(CCC#N)C(=O)CC[N@@H+]1CC[C@H](c2ccccn2)C1 ZINC000799194428 734989770 /nfs/dbraw/zinc/98/97/70/734989770.db2.gz VIDZIDHWPNGSQD-AWEZNQCLSA-N 1 0 286.379 1.633 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@H](C)[NH+]2CCCC2)N=N1 ZINC000952880100 910441162 /nfs/dbraw/zinc/44/11/62/910441162.db2.gz BXBVUPPNSMQFJJ-ZDUSSCGKSA-N 1 0 276.384 1.943 50 30 CDEARO CN(Cc1ccc(C#CCO)cc1)C[C@H]1CCCC[N@@H+]1C ZINC001506403352 975150452 /nfs/dbraw/zinc/15/04/52/975150452.db2.gz NZNCGWTYBTXIGV-GOSISDBHSA-N 1 0 286.419 1.947 50 30 CDEARO [NH2+]=C(NCCCOC[C@H]1CCOC1)N1CCCCCC1 ZINC000195540014 342626662 /nfs/dbraw/zinc/62/66/62/342626662.db2.gz FINPWUPLQCRPBB-CQSZACIVSA-N 1 0 283.416 1.620 50 30 CDEARO Cc1ccn(-c2ccccc2CNC(=[NH2+])N2CCOCC2)n1 ZINC000128780954 344894724 /nfs/dbraw/zinc/89/47/24/344894724.db2.gz BFTVMELUVLKDKG-UHFFFAOYSA-N 1 0 299.378 1.328 50 30 CDEARO CC(=NNC1=[NH+]CCN1)c1ccc(Br)cc1 ZINC000000150252 355891857 /nfs/dbraw/zinc/89/18/57/355891857.db2.gz YSTDNHSZSLMXFZ-OVCLIPMQSA-N 1 0 281.157 1.722 50 30 CDEARO Cc1ccc(C)c(NC(=O)C[N+]23CCN(CC2)CC3)c1 ZINC000012971012 356333114 /nfs/dbraw/zinc/33/31/14/356333114.db2.gz DWOYYFVIMZVJDA-UHFFFAOYSA-O 1 0 274.388 1.388 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@H](C)[NH3+])[C@@H]1c1cccc(F)c1 ZINC000025180821 356668957 /nfs/dbraw/zinc/66/89/57/356668957.db2.gz OUTVBIQAZQDCHX-ISVAXAHUSA-N 1 0 292.310 1.457 50 30 CDEARO C=C(C)CN1CCN(c2cc(C3CC([NH3+])C3)ncn2)CC1 ZINC000223871258 359432488 /nfs/dbraw/zinc/43/24/88/359432488.db2.gz YGFIUUXHQBGPHJ-UHFFFAOYSA-N 1 0 287.411 1.379 50 30 CDEARO C[C@@H]1CN(c2ccc(C#N)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000267533506 360890733 /nfs/dbraw/zinc/89/07/33/360890733.db2.gz LXDFGCIDKVPADR-CJNGLKHVSA-N 1 0 271.364 1.715 50 30 CDEARO C=CCC[C@@H](CN1CCC[N@@H+](C)CC1)Oc1cnccn1 ZINC000106717256 361212600 /nfs/dbraw/zinc/21/26/00/361212600.db2.gz XNJFHBQTXHRJCQ-HNNXBMFYSA-N 1 0 290.411 1.828 50 30 CDEARO N#Cc1cccc(C[NH2+]C2(CCO)CCOCC2)c1 ZINC000584907951 363884736 /nfs/dbraw/zinc/88/47/36/363884736.db2.gz MJXNJCDZUBISBI-UHFFFAOYSA-N 1 0 260.337 1.579 50 30 CDEARO N#Cc1ccnc(NCCC[N@H+]2CCCC[C@@H]2CO)c1 ZINC000670440511 542011164 /nfs/dbraw/zinc/01/11/64/542011164.db2.gz RMURHPFPFPUUFW-CQSZACIVSA-N 1 0 274.368 1.602 50 30 CDEARO N#Cc1ccc(N2CC[NH+](C[C@@H]3CCCOC3)CC2)nc1 ZINC000244708081 377793596 /nfs/dbraw/zinc/79/35/96/377793596.db2.gz KNCFFDSRSBJCPV-HNNXBMFYSA-N 1 0 286.379 1.502 50 30 CDEARO NS(=O)(=O)c1ccc(CNC2=[NH+]CCCCC2)cc1 ZINC000003193923 169867056 /nfs/dbraw/zinc/86/70/56/169867056.db2.gz FDSDVEQBVGNNNQ-UHFFFAOYSA-N 1 0 281.381 1.396 50 30 CDEARO C[C@@H](C[N@@H+]1CCC[C@@H](C)C1)NS(=O)(=O)CC1(C#N)CC1 ZINC000195578898 336056806 /nfs/dbraw/zinc/05/68/06/336056806.db2.gz CLNLXOUBQRHQBO-OLZOCXBDSA-N 1 0 299.440 1.330 50 30 CDEARO CNC(=O)[C@@]1(C)CCC[N@H+](Cc2cc(C#N)c(C)[nH]2)C1 ZINC000670436334 482974938 /nfs/dbraw/zinc/97/49/38/482974938.db2.gz DOGZGQFMWKXZQY-HNNXBMFYSA-N 1 0 274.368 1.543 50 30 CDEARO CCC[N@@H+]1CCC[C@@H](Nc2ncc(C#N)c(N)n2)C1 ZINC000670459231 483040541 /nfs/dbraw/zinc/04/05/41/483040541.db2.gz XBOIDAQAICOMFF-LLVKDONJSA-N 1 0 260.345 1.217 50 30 CDEARO N#Cc1ccnc(NCC[N@H+]2CCC[C@H](CO)C2)c1 ZINC000670470244 483070141 /nfs/dbraw/zinc/07/01/41/483070141.db2.gz SXOLMEJOCRGYST-ZDUSSCGKSA-N 1 0 260.341 1.069 50 30 CDEARO CCC1CC[NH+](CCNc2ncc(C#N)c(N)n2)CC1 ZINC000670470831 483073327 /nfs/dbraw/zinc/07/33/27/483073327.db2.gz LAEWQLCJWDHTPO-UHFFFAOYSA-N 1 0 274.372 1.464 50 30 CDEARO C#C[C@@H](CC)NC(=O)NCCC1CC[NH+](C)CC1 ZINC000408514468 527235264 /nfs/dbraw/zinc/23/52/64/527235264.db2.gz NPFWNBJAXFFBPB-ZDUSSCGKSA-N 1 0 251.374 1.429 50 30 CDEARO CCCNC(NCCN1CCC(OC)CC1)=[NH+]CC ZINC000096484810 528161283 /nfs/dbraw/zinc/16/12/83/528161283.db2.gz DVAAZBBJVHVZBL-UHFFFAOYSA-N 1 0 270.421 1.062 50 30 CDEARO C[N@@H+]1CCN(c2cnc(C#N)cn2)C[C@H]1C(C)(C)C ZINC000874435220 632390209 /nfs/dbraw/zinc/39/02/09/632390209.db2.gz NJGAWGIBEICJRM-LBPRGKRZSA-N 1 0 259.357 1.515 50 30 CDEARO Cc1ccccc1[C@]1(C)C[C@H]1NC(=[NH2+])N1CCOCC1 ZINC000097012251 737059421 /nfs/dbraw/zinc/05/94/21/737059421.db2.gz WDZZLVJLVIGWSN-ZBFHGGJFSA-N 1 0 273.380 1.672 50 30 CDEARO Cc1nccn1CC[N@@H+](C)Cc1cc(C#CCO)cs1 ZINC000823704116 925723586 /nfs/dbraw/zinc/72/35/86/925723586.db2.gz PSWHXHQPDKFKJR-UHFFFAOYSA-N 1 0 289.404 1.729 50 30 CDEARO CC(C)[C@@H](C[NH+](C)C)NC(=O)CNc1ccc(C#N)cc1 ZINC000584906876 930653066 /nfs/dbraw/zinc/65/30/66/930653066.db2.gz VZQWEBBLQLDTRR-OAHLLOKOSA-N 1 0 288.395 1.673 50 30 CDEARO C[N@H+](Cc1ccc(F)c(C#N)c1)CC(C)(CO)CO ZINC000095976151 185050488 /nfs/dbraw/zinc/05/04/88/185050488.db2.gz PPKMKPZLHMKWGU-UHFFFAOYSA-N 1 0 266.316 1.120 50 30 CDEARO CO[C@@H](CNC(=[NH2+])N1CCOCC1)c1ccc(F)cc1 ZINC000252487258 342382200 /nfs/dbraw/zinc/38/22/00/342382200.db2.gz HTOYKLJHBNZRAP-ZDUSSCGKSA-N 1 0 281.331 1.160 50 30 CDEARO CCOC(=O)[C@H]1CCC[N@H+](CCC(=O)N(C)CCC#N)C1 ZINC000034674303 355978127 /nfs/dbraw/zinc/97/81/27/355978127.db2.gz FKCCHSHIBKTYML-ZDUSSCGKSA-N 1 0 295.383 1.024 50 30 CDEARO [NH3+]CCC/C(=N\O)c1ccc2c(c1)OCCCO2 ZINC000004218816 356023000 /nfs/dbraw/zinc/02/30/00/356023000.db2.gz GPWIRUFYZSEZGK-RVDMUPIBSA-N 1 0 250.298 1.765 50 30 CDEARO CCOc1ccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000018119210 356467728 /nfs/dbraw/zinc/46/77/28/356467728.db2.gz RIAVPHCURYOCRM-UHFFFAOYSA-N 1 0 287.323 1.535 50 30 CDEARO C=C(C)C[C@@H](C)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC000585089906 482824161 /nfs/dbraw/zinc/82/41/61/482824161.db2.gz IIJFDHGMSNMMIX-CHWSQXEVSA-N 1 0 281.400 1.167 50 30 CDEARO CN(CCC#N)C(=O)C[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000248037498 360327012 /nfs/dbraw/zinc/32/70/12/360327012.db2.gz VASWBYITXIPOQT-KBPBESRZSA-N 1 0 263.385 1.871 50 30 CDEARO CC(=O)N1CC[C@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@H](C)C1 ZINC000089536570 360357646 /nfs/dbraw/zinc/35/76/46/360357646.db2.gz YRLVAHFKAVQHIP-BZNIZROVSA-N 1 0 288.395 1.552 50 30 CDEARO C=CCOc1ccccc1CN1CC[N@@H+](C)[C@H](CCO)C1 ZINC000104353444 361586374 /nfs/dbraw/zinc/58/63/74/361586374.db2.gz YVCMOICBFVXSAJ-MRXNPFEDSA-N 1 0 290.407 1.750 50 30 CDEARO NC(=[NH2+])NN=Cc1ccc(N2CCCCC2)s1 ZINC000252448057 367432128 /nfs/dbraw/zinc/43/21/28/367432128.db2.gz RNMRORUYGNOFLX-UHFFFAOYSA-N 1 0 251.359 1.555 50 30 CDEARO NC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 ZINC000001726995 169751329 /nfs/dbraw/zinc/75/13/29/169751329.db2.gz FFILPXYWBJHDPD-UHFFFAOYSA-O 1 0 256.285 1.096 50 30 CDEARO C=CCCS(=O)(=O)N[C@@H](C[NH3+])C1CCCCC1 ZINC000195544542 336055997 /nfs/dbraw/zinc/05/59/97/336055997.db2.gz HOYKGOJDCBPMQG-LBPRGKRZSA-N 1 0 260.403 1.390 50 30 CDEARO CN1CCC(CNc2cccc(C#N)n2)([NH+](C)C)CC1 ZINC000670447666 483001172 /nfs/dbraw/zinc/00/11/72/483001172.db2.gz VJKYLSNMBZQXPB-UHFFFAOYSA-N 1 0 273.384 1.391 50 30 CDEARO CCCCOCCCNC(NCCCn1ccnc1)=[NH+]C ZINC000095959577 740927858 /nfs/dbraw/zinc/92/78/58/740927858.db2.gz RROOCJWRTXDECY-UHFFFAOYSA-N 1 0 295.431 1.645 50 30 CDEARO Cn1cc(-c2cccc(OCC[NH+](C)C)c2)c(C#N)n1 ZINC000952883003 910452248 /nfs/dbraw/zinc/45/22/48/910452248.db2.gz SXGKEYSESXJMAS-UHFFFAOYSA-N 1 0 270.336 1.899 50 30 CDEARO CC(C)c1ccc(C#N)c(NC[C@@H]2C[N@H+](C)CCN2C)n1 ZINC000826786593 925917982 /nfs/dbraw/zinc/91/79/82/925917982.db2.gz WIIHDYNGGAVVBR-CQSZACIVSA-N 1 0 287.411 1.734 50 30 CDEARO C[N@@H+]1CCC[C@H]1CCNC(=O)CNc1ccc(C#N)cc1 ZINC000585113787 930953100 /nfs/dbraw/zinc/95/31/00/930953100.db2.gz NMIHZMUDBJZHTO-HNNXBMFYSA-N 1 0 286.379 1.571 50 30 CDEARO N#CCC[C@H](C#N)C[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000106785484 349489549 /nfs/dbraw/zinc/48/95/49/349489549.db2.gz CUNKBMUQVMISMX-KGLIPLIRSA-N 1 0 284.367 1.479 50 30 CDEARO NC(=[NH2+])NN=Cc1ccccc1I ZINC000095952360 185040278 /nfs/dbraw/zinc/04/02/78/185040278.db2.gz HRCAINIXIYUXCY-XGICHPGQSA-N 1 0 288.092 1.108 50 30 CDEARO C[C@@H]1CCCCN1C(=O)CC[NH+]=C(N(C)C)N(C)C ZINC000195529981 342626465 /nfs/dbraw/zinc/62/64/65/342626465.db2.gz FTGFALRQURSLED-GFCCVEGCSA-N 1 0 268.405 1.257 50 30 CDEARO [NH2+]=C(NCc1cc2c(s1)CCSC2)N1CCOCC1 ZINC000195540025 342626641 /nfs/dbraw/zinc/62/66/41/342626641.db2.gz AVWCGVWCJULOLO-UHFFFAOYSA-N 1 0 297.449 1.684 50 30 CDEARO C[C@H](CNC(=[NH2+])N1CCCCCC1)Cn1cccn1 ZINC000097228093 342217332 /nfs/dbraw/zinc/21/73/32/342217332.db2.gz YAQUPJODVZPXQD-CYBMUJFWSA-N 1 0 263.389 1.710 50 30 CDEARO C[NH+]=C(NCc1ccco1)NCC1(OC)CCC1 ZINC000097235789 342217344 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CO[C@]12CC[N@H+](Cc3cc(C#N)n(C)c3)[C@H]1C[C@@H](O)CC2 ZINC000426387042 374468341 /nfs/dbraw/zinc/46/83/41/374468341.db2.gz GHISBYFXIIORKK-HRCADAONSA-N 1 0 289.379 1.401 50 30 CDEARO C=CC[C@H](C)[C@H](C)[N@@H+]1CC[C@@H](S(=O)(=O)NC(C)C)C1 ZINC000097084468 375144283 /nfs/dbraw/zinc/14/42/83/375144283.db2.gz PNQXXYLZIZHBSE-MELADBBJSA-N 1 0 288.457 1.989 50 30 CDEARO N#Cc1ccc(C[NH2+][C@H](CC(N)=O)C2CCOCC2)cc1 ZINC000097037622 390828365 /nfs/dbraw/zinc/82/83/65/390828365.db2.gz UBBJRBGPTYJASS-OAHLLOKOSA-N 1 0 287.363 1.318 50 30 CDEARO COc1cc[nH+]c(N2CCN(c3ncccc3C#N)CC2)c1 ZINC000264058151 131388428 /nfs/dbraw/zinc/38/84/28/131388428.db2.gz CWMQCPGBLHLDCH-UHFFFAOYSA-N 1 0 295.346 1.683 50 30 CDEARO C=CCn1cc(C[NH2+][C@@H](C)Cc2cnccn2)c(C)n1 ZINC000055131227 392865068 /nfs/dbraw/zinc/86/50/68/392865068.db2.gz ATWHYALNENEJQB-LBPRGKRZSA-N 1 0 271.368 1.888 50 30 CDEARO Cn1cc(C[NH+]2CCC(c3cc[nH]n3)CC2)cc1C#N ZINC000191303832 140134816 /nfs/dbraw/zinc/13/48/16/140134816.db2.gz ZKXSPMAADPPJKH-UHFFFAOYSA-N 1 0 269.352 1.999 50 30 CDEARO CCCCOc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000004844459 260016424 /nfs/dbraw/zinc/01/64/24/260016424.db2.gz NDXAEVDLYCJDRA-UHFFFAOYSA-N 1 0 273.340 1.820 50 30 CDEARO C#CCNC(=O)C[N@H+]1CCC[C@@H]1c1ccc(C)cc1 ZINC000032754414 275383446 /nfs/dbraw/zinc/38/34/46/275383446.db2.gz BGEJJXGDNWZTHM-OAHLLOKOSA-N 1 0 256.349 1.881 50 30 CDEARO C[N@@H+](Cc1c[nH]c(C#N)c1)C[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000670468785 483062152 /nfs/dbraw/zinc/06/21/52/483062152.db2.gz BXODWSXKPUBEDG-CYBMUJFWSA-N 1 0 288.395 1.965 50 30 CDEARO CO[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cc(C#CCO)cs1)C2 ZINC000828644599 1161947244 /nfs/dbraw/zinc/94/72/44/1161947244.db2.gz JRLHOYBYSIEAMI-FOLVSLTJSA-N 1 0 291.416 1.949 50 30 CDEARO C=CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CC[NH2+]C1 ZINC000055575877 518782692 /nfs/dbraw/zinc/78/26/92/518782692.db2.gz ZFIDJTVOVQABPH-CYBMUJFWSA-N 1 0 262.328 1.950 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)c2ccccn2)CC1 ZINC000952976418 771330973 /nfs/dbraw/zinc/33/09/73/771330973.db2.gz NHFBDHZUPNGBSK-UHFFFAOYSA-N 1 0 285.391 1.937 50 30 CDEARO Cc1ccccc1[C@@]1(C)C[C@H]1NC(=[NH2+])N1CCOCC1 ZINC000097012254 772818245 /nfs/dbraw/zinc/81/82/45/772818245.db2.gz WDZZLVJLVIGWSN-GDBMZVCRSA-N 1 0 273.380 1.672 50 30 CDEARO N#Cc1ccnc(NCC[N@H+]2CCCC[C@H]2CO)c1 ZINC000952860199 910411648 /nfs/dbraw/zinc/41/16/48/910411648.db2.gz HNYWMOXABMMTFV-ZDUSSCGKSA-N 1 0 260.341 1.212 50 30 CDEARO C[NH+]1CCN(CCOc2ccc(CC#N)cc2)CC1 ZINC000034673889 361786604 /nfs/dbraw/zinc/78/66/04/361786604.db2.gz HMVJLGVVKCPZBG-UHFFFAOYSA-N 1 0 259.353 1.379 50 30 CDEARO C[NH+]1CCC2(CC1)CN(c1cc(C#N)ccn1)CCO2 ZINC000591994246 342659798 /nfs/dbraw/zinc/65/97/98/342659798.db2.gz OSZOTUBXLCDLMQ-UHFFFAOYSA-N 1 0 272.352 1.254 50 30 CDEARO CN(C)C(=[NH+]CCCOC1CCOCC1)N(C)C ZINC000252485109 342381846 /nfs/dbraw/zinc/38/18/46/342381846.db2.gz GNPPEULBXALCTI-UHFFFAOYSA-N 1 0 257.378 1.051 50 30 CDEARO CN(C)P(On1nnc2ccccc21)(N(C)C)=[N+](C)C ZINC000004261883 356025179 /nfs/dbraw/zinc/02/51/79/356025179.db2.gz RROBIDXNTUAHFW-UHFFFAOYSA-N 1 0 297.323 1.222 50 30 in-vitro CDEARO COc1cccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)c1 ZINC000013110599 356337687 /nfs/dbraw/zinc/33/76/87/356337687.db2.gz ZBAMBCYPNGVRFJ-UHFFFAOYSA-N 1 0 273.296 1.145 50 30 CDEARO CCOC(=O)C=C(N)[NH2+]Nc1ccccc1[N+](=O)[O-] ZINC000013466704 356346846 /nfs/dbraw/zinc/34/68/46/356346846.db2.gz JFGIXEBAZZOZHI-UHFFFAOYSA-N 1 0 266.257 1.232 50 30 CDEARO NC(=[NH2+])NN=Cc1cccc(I)c1 ZINC000033362259 356801370 /nfs/dbraw/zinc/80/13/70/356801370.db2.gz XQZCXDWZAHCPLS-XGICHPGQSA-N 1 0 288.092 1.108 50 30 CDEARO CC(C)C[NH+]=C(NCC(=O)N(C)C)N1CCC2(CCC2)C1 ZINC000195563367 358565552 /nfs/dbraw/zinc/56/55/52/358565552.db2.gz FUXKMKLYMUWWCA-UHFFFAOYSA-N 1 0 294.443 1.552 50 30 CDEARO CCN1CCC[C@@H]1C[NH2+]Cc1cc(C#N)n(C)c1C ZINC000023248805 359224452 /nfs/dbraw/zinc/22/44/52/359224452.db2.gz VLVOPXKEJDMYJW-CQSZACIVSA-N 1 0 260.385 1.779 50 30 CDEARO [NH2+]=C(NCCc1cccc(Cl)c1)N1CCOCC1 ZINC000104156077 374228722 /nfs/dbraw/zinc/22/87/22/374228722.db2.gz FNDDGYYROAFHES-UHFFFAOYSA-N 1 0 267.760 1.529 50 30 CDEARO N#Cc1ccc(NC[C@H]2CCN([C@@H]3CCOC3=O)C2)nc1 ZINC000065474843 374268998 /nfs/dbraw/zinc/26/89/98/374268998.db2.gz FVMFWCNGJFSSHM-CHWSQXEVSA-N 1 0 286.335 1.003 50 30 CDEARO C=CC[C@H](C)[C@H](C)[N@@H+]1CC[C@H](S(=O)(=O)NC(C)C)C1 ZINC000097084469 375144438 /nfs/dbraw/zinc/14/44/38/375144438.db2.gz PNQXXYLZIZHBSE-IHRRRGAJSA-N 1 0 288.457 1.989 50 30 CDEARO CC1(C)C[C@H](C[N@@H+]2CCn3nc(C#N)cc3C2)CCO1 ZINC000670471656 542012545 /nfs/dbraw/zinc/01/25/45/542012545.db2.gz NKIABJLVLIXIOX-GFCCVEGCSA-N 1 0 274.368 1.776 50 30 CDEARO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)c1C ZINC000215481906 375668986 /nfs/dbraw/zinc/66/89/86/375668986.db2.gz RFPUTDOKKJSUBN-CYBMUJFWSA-N 1 0 286.383 1.875 50 30 CDEARO C=CCNC(=O)C[NH+]1CCC(Cn2ccnc2C)CC1 ZINC000090472767 377769627 /nfs/dbraw/zinc/76/96/27/377769627.db2.gz QLBAVBUHKYQRHO-UHFFFAOYSA-N 1 0 276.384 1.206 50 30 CDEARO CCC(CC)(CO)[NH2+]CC(=O)NC1(C#N)CCCCCC1 ZINC000096424681 390515742 /nfs/dbraw/zinc/51/57/42/390515742.db2.gz OGTNRAJRCLBGIB-UHFFFAOYSA-N 1 0 295.427 1.860 50 30 CDEARO C=CCNC(=O)C[N@@H+](C)Cc1ccc(OC)c2ncccc12 ZINC000244594163 131084591 /nfs/dbraw/zinc/08/45/91/131084591.db2.gz DHMXVPBZJKWUCJ-UHFFFAOYSA-N 1 0 299.374 1.977 50 30 CDEARO C=CCNC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 ZINC000001726162 169751400 /nfs/dbraw/zinc/75/14/00/169751400.db2.gz XXHBRMXYJLBPBZ-UHFFFAOYSA-O 1 0 296.350 1.529 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2CCc3sccc3C2)CC1 ZINC000049378368 518268077 /nfs/dbraw/zinc/26/80/77/518268077.db2.gz NKORJLJVYIILHF-UHFFFAOYSA-N 1 0 288.416 1.978 50 30 CDEARO CCc1nc2c(c(N3CCC[C@H](C#N)C3)n1)CC[NH2+]CC2 ZINC000072410321 567902544 /nfs/dbraw/zinc/90/25/44/567902544.db2.gz XPFMTXUDZJOOCB-GFCCVEGCSA-N 1 0 285.395 1.467 50 30 CDEARO C[N@@H+]1CCN(c2ncncc2C#N)C[C@@H]1C(C)(C)C ZINC000874435623 632388431 /nfs/dbraw/zinc/38/84/31/632388431.db2.gz ZWFHQZBCOHAYDF-GFCCVEGCSA-N 1 0 259.357 1.515 50 30 CDEARO Cc1cc(C#N)c(NC[C@@H]2C[N@@H+](C)CCN2C)nc1C ZINC000826767274 925919092 /nfs/dbraw/zinc/91/90/92/925919092.db2.gz HMHWJLHDXUBQOT-CQSZACIVSA-N 1 0 273.384 1.228 50 30 CDEARO Cc1ccc(C#N)cc1NC(=O)N1CC([NH+](C)C)C1 ZINC000095467137 342431676 /nfs/dbraw/zinc/43/16/76/342431676.db2.gz XXLRVCJZWYUJKW-UHFFFAOYSA-N 1 0 258.325 1.644 50 30 CDEARO C[NH+]=C(NCCOCc1ccc(OC)cc1)NC1CC1 ZINC000092848695 342445797 /nfs/dbraw/zinc/44/57/97/342445797.db2.gz JWKXIFVZPRQGIM-UHFFFAOYSA-N 1 0 277.368 1.539 50 30 CDEARO CC[C@@H](CNC(=[NH2+])N(C)C)Oc1cccc(F)c1 ZINC000084502656 362263403 /nfs/dbraw/zinc/26/34/03/362263403.db2.gz WWPHXIZHACMHIH-NSHDSACASA-N 1 0 253.321 1.859 50 30 CDEARO C#C[C@H](C)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000186057999 362315100 /nfs/dbraw/zinc/31/51/00/362315100.db2.gz KNFLMPLLNXDBEV-ZDUSSCGKSA-N 1 0 286.379 1.619 50 30 CDEARO CCNC(=[NH2+])N(C)Cc1ccc(OC)cc1OC ZINC000095397080 362485243 /nfs/dbraw/zinc/48/52/43/362485243.db2.gz NDTJAVWQWGVVLZ-UHFFFAOYSA-N 1 0 251.330 1.470 50 30 CDEARO [NH2+]=C(N[C@H]1COc2ccccc21)N1CCSCC1 ZINC000097377509 185594063 /nfs/dbraw/zinc/59/40/63/185594063.db2.gz ULSRMCXCDLJTIM-NSHDSACASA-N 1 0 263.366 1.484 50 30 CDEARO O=C(NCC#CC[NH+]1CCCCC1)c1ccccn1 ZINC000085470564 179076298 /nfs/dbraw/zinc/07/62/98/179076298.db2.gz TVPOLXZNWYITEW-UHFFFAOYSA-N 1 0 257.337 1.301 50 30 CDEARO C=CCOC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020725303 136582633 /nfs/dbraw/zinc/58/26/33/136582633.db2.gz DGZWCHRQNXTPNV-MRXNPFEDSA-N 1 0 294.370 1.511 50 30 CDEARO CC[N@@H+]1CCCN(CC(=O)N[C@](C)(C#N)C(C)C)CC1 ZINC000106583125 186127245 /nfs/dbraw/zinc/12/72/45/186127245.db2.gz GFKFZMIAULDXEY-OAHLLOKOSA-N 1 0 280.416 1.068 50 30 CDEARO N#Cc1cc([N+](=O)[O-])c(-[n+]2ccccc2)cc1C#N ZINC000001441457 283111144 /nfs/dbraw/zinc/11/11/44/283111144.db2.gz SMXCRZKZLZIGNK-UHFFFAOYSA-N 1 0 251.225 1.615 50 30 CDEARO C/C(=N\O)C(C)(C)NCCC[NH2+]C(C)(C)/C(C)=N/O ZINC000004529687 356034953 /nfs/dbraw/zinc/03/49/53/356034953.db2.gz CBZKJIFDOVBYKP-OTYYAQKOSA-N 1 0 272.393 1.813 50 30 CDEARO O=C(C[n+]1cccc(/C=N/O)c1)NC(=O)Nc1ccccc1 ZINC000003895764 356012686 /nfs/dbraw/zinc/01/26/86/356012686.db2.gz DSIUHYFOXQALCD-CXUHLZMHSA-O 1 0 299.310 1.131 50 30 CDEARO C=CCCS(=O)(=O)N[C@H](C)C[NH+]1CCCCC1 ZINC000097104199 357967997 /nfs/dbraw/zinc/96/79/97/357967997.db2.gz MSOGBSBUPZXEPZ-GFCCVEGCSA-N 1 0 260.403 1.356 50 30 CDEARO [NH2+]=C(NCc1cc(Cl)cc2c1OCC2)N1CCOCC1 ZINC000097375153 358208158 /nfs/dbraw/zinc/20/81/58/358208158.db2.gz VXYZSLQXHJIEMO-UHFFFAOYSA-N 1 0 295.770 1.422 50 30 CDEARO [NH3+]CCCC(=NO)c1ccc2c(c1)OCCCO2 ZINC000606346476 375817847 /nfs/dbraw/zinc/81/78/47/375817847.db2.gz GPWIRUFYZSEZGK-UHFFFAOYSA-N 1 0 250.298 1.765 50 30 CDEARO CC(C)(C)[C@H](O)C[C@H](CO)[NH2+]Cc1ccc(C#N)cc1 ZINC000283954653 390575240 /nfs/dbraw/zinc/57/52/40/390575240.db2.gz KILCVUXGBIGDCU-HUUCEWRRSA-N 1 0 276.380 1.806 50 30 CDEARO CCC#CC[N@@H+]1CC[C@@H](NC(=O)c2ccccc2)[C@H](O)C1 ZINC000244852517 131084381 /nfs/dbraw/zinc/08/43/81/131084381.db2.gz UTVCXPCDFNKGMK-HZPDHXFCSA-N 1 0 286.375 1.265 50 30 CDEARO CCO[C@@H]1C[C@@H]([NH+]=C(N(C)C)N(C)C)C12CCOCC2 ZINC000184644416 286249720 /nfs/dbraw/zinc/24/97/20/286249720.db2.gz WKKMMQMWKCYNDF-CHWSQXEVSA-N 1 0 283.416 1.440 50 30 CDEARO CC(C)[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000020543139 171242635 /nfs/dbraw/zinc/24/26/35/171242635.db2.gz WBQKFXNHVZDIDZ-SFHVURJKSA-N 1 0 286.419 1.815 50 30 CDEARO CCCN1C[C@H]([NH2+]Cc2cc(C#CCO)cs2)CC1=O ZINC000952969717 614813054 /nfs/dbraw/zinc/81/30/54/614813054.db2.gz JOZMUHOZRILYDS-CYBMUJFWSA-N 1 0 292.404 1.192 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)[C@@H]2CCOC2)CC1 ZINC000952973541 783035390 /nfs/dbraw/zinc/03/53/90/783035390.db2.gz OITWGWHQIFNHJO-OAHLLOKOSA-N 1 0 278.396 1.265 50 30 CDEARO CCC[N@@H+]1CCC[C@@H](C(=O)N[C@H](CC)CC#N)C1 ZINC000887268531 783374787 /nfs/dbraw/zinc/37/47/87/783374787.db2.gz ODBNZJSANYOUFA-CHWSQXEVSA-N 1 0 251.374 1.917 50 30 CDEARO COC(=O)N1CC(C)([NH2+]Cc2ccc(C#N)cc2)C1 ZINC000585079547 902229695 /nfs/dbraw/zinc/22/96/95/902229695.db2.gz BYWVVBCUOBJRIS-UHFFFAOYSA-N 1 0 259.309 1.489 50 30 CDEARO C=CCN1CC[NH+]([C@@H](C)CC(C)(C)NC(C)=O)CC1 ZINC001506431735 975162890 /nfs/dbraw/zinc/16/28/90/975162890.db2.gz XCHRFXIXVNJYHX-ZDUSSCGKSA-N 1 0 267.417 1.483 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@H](C[NH3+])C2CC2)ccc1Cl ZINC000124637454 187146486 /nfs/dbraw/zinc/14/64/86/187146486.db2.gz RALYEICBEQVJMD-GFCCVEGCSA-N 1 0 299.783 1.227 50 30 CDEARO CC[C@@H](c1ccccc1)N1CCN(C(=[NH2+])NC)CC1 ZINC000097021788 185153386 /nfs/dbraw/zinc/15/33/86/185153386.db2.gz SPRFFHXDOGWQAX-AWEZNQCLSA-N 1 0 260.385 1.700 50 30 CDEARO CN(C)C(=[NH+]Cc1ccnc(OCC2CC2)c1)N(C)C ZINC000252488313 342382202 /nfs/dbraw/zinc/38/22/02/342382202.db2.gz IOVVHNUDILPKQJ-UHFFFAOYSA-N 1 0 276.384 1.850 50 30 CDEARO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000193584404 362976099 /nfs/dbraw/zinc/97/60/99/362976099.db2.gz BOFCXBQLGFFPRP-NOZJJQNGSA-N 1 0 261.300 1.312 50 30 CDEARO Cn1cc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)cc1C#N ZINC000364499729 363033201 /nfs/dbraw/zinc/03/32/01/363033201.db2.gz GQWYIDBIFRHOOP-GFCCVEGCSA-N 1 0 270.340 1.394 50 30 CDEARO Cc1cc(C)nc(NC(=N)Nc2ccc3c(c2)OCCO3)n1 ZINC000004004012 356015231 /nfs/dbraw/zinc/01/52/31/356015231.db2.gz SLSZBZFKIKJGBE-UHFFFAOYSA-N 1 0 299.334 1.923 50 30 CDEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CN3CCCC[C@@H]3CO2)C1 ZINC000090064963 367011627 /nfs/dbraw/zinc/01/16/27/367011627.db2.gz CTDSHXSVVDPQQG-RBSFLKMASA-N 1 0 294.443 1.286 50 30 CDEARO C[C@H]1C[N@H+](C)CCN1c1ccc(Cl)c(C#N)n1 ZINC000096453677 390522367 /nfs/dbraw/zinc/52/23/67/390522367.db2.gz WFXUVOFLDFVDPM-VIFPVBQESA-N 1 0 250.733 1.747 50 30 CDEARO CCOCC[N@@H+]1CCN(C[C@@H](C#N)CCC#N)C[C@H]1C ZINC000241277562 286089069 /nfs/dbraw/zinc/08/90/69/286089069.db2.gz LHCPQBPFRIVWNZ-HUUCEWRRSA-N 1 0 278.400 1.473 50 30 CDEARO C[C@H](C(=O)Nc1cccc(Cl)c1)[N+]12CCN(CC1)CC2 ZINC000005267220 170081119 /nfs/dbraw/zinc/08/11/19/170081119.db2.gz ALXWWMARLUAIPK-GFCCVEGCSA-O 1 0 294.806 1.813 50 30 CDEARO CCC(=O)c1ccc(NC(=O)C[n+]2ccn(C)c2)cc1 ZINC000005614575 170119917 /nfs/dbraw/zinc/11/99/17/170119917.db2.gz XZNALHVUIZXGSE-UHFFFAOYSA-O 1 0 272.328 1.544 50 30 CDEARO C=CCN(Cc1ccccc1OC)C(=O)[C@@H]([NH3+])COC ZINC000065461747 518787527 /nfs/dbraw/zinc/78/75/27/518787527.db2.gz HJYKEPAPBZRSCN-ZDUSSCGKSA-N 1 0 278.352 1.184 50 30 CDEARO C=CCn1cc(C[N@@H+](C)[C@@H](C)CC(=O)NC)c(C)n1 ZINC000055568978 519278392 /nfs/dbraw/zinc/27/83/92/519278392.db2.gz QKONPMWKBXIBLL-NSHDSACASA-N 1 0 264.373 1.334 50 30 CDEARO CNC(NCC(C)(C)c1ccc2c(c1)OCO2)=[NH+]C ZINC000253416420 524038503 /nfs/dbraw/zinc/03/85/03/524038503.db2.gz BEDMSQRWTLMBRK-UHFFFAOYSA-N 1 0 263.341 1.488 50 30 CDEARO C=CCOc1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000019871881 526885975 /nfs/dbraw/zinc/88/59/75/526885975.db2.gz DNFANVGGSCJDBW-UHFFFAOYSA-N 1 0 276.380 1.673 50 30 CDEARO C#CCNC(=O)N1CC[C@@H](C)[N@@H+](Cc2ccccc2)CC1 ZINC000098013994 527009655 /nfs/dbraw/zinc/00/96/55/527009655.db2.gz PZLKZGGTZCFXRR-OAHLLOKOSA-N 1 0 285.391 1.926 50 30 CDEARO C[N@@H+](CC1=CCCOC1)C[C@H](O)c1ccc(C#N)cc1 ZINC000846004366 617420583 /nfs/dbraw/zinc/42/05/83/617420583.db2.gz LISYVBIFWUIQAV-INIZCTEOSA-N 1 0 272.348 1.870 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cc(=O)[nH]c(C)n1 ZINC000426623054 902749229 /nfs/dbraw/zinc/74/92/29/902749229.db2.gz ROODOJJDTNXNTK-UHFFFAOYSA-N 1 0 292.368 1.019 50 30 CDEARO C=CCN(CCCn1cccc1)[C@@H]1CCS(=O)(=O)C1 ZINC001529197858 969011323 /nfs/dbraw/zinc/01/13/23/969011323.db2.gz XZFAFIXNSMPWRE-CQSZACIVSA-N 1 0 282.409 1.553 50 30 CDEARO O=C(CNC1=[NH+]CCC1)c1ccc2c(c1)OCCO2 ZINC000000492732 365673169 /nfs/dbraw/zinc/67/31/69/365673169.db2.gz VNYQBUJJSOQLPE-UHFFFAOYSA-N 1 0 260.293 1.422 50 30 CDEARO CNC(=[NH2+])NCCc1ccc(F)c(Br)c1 ZINC000095958198 342431650 /nfs/dbraw/zinc/43/16/50/342431650.db2.gz GDCHJEDTHXDHMG-UHFFFAOYSA-N 1 0 274.137 1.665 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C)C1 ZINC000105120385 186044054 /nfs/dbraw/zinc/04/40/54/186044054.db2.gz LGISCGUDVXTTMF-GXTWGEPZSA-N 1 0 251.374 1.773 50 30 CDEARO CCOc1ccc(C=NNC(N)=[NH2+])cc1Br ZINC000001410731 355935634 /nfs/dbraw/zinc/93/56/34/355935634.db2.gz VJFYKCSPEKUGSU-MKMNVTDBSA-N 1 0 285.145 1.665 50 30 CDEARO C=CCC[NH+]1CCC2(CC(C(=O)OC)=NO2)CC1 ZINC000097163477 358004642 /nfs/dbraw/zinc/00/46/42/358004642.db2.gz GHYIRABKZLBDRV-UHFFFAOYSA-N 1 0 252.314 1.346 50 30 CDEARO C=C(C)C[NH+]1CCC(NC(=O)CCn2ccnc2)CC1 ZINC000264507935 359312631 /nfs/dbraw/zinc/31/26/31/359312631.db2.gz SGZXPXXKDIBTRD-UHFFFAOYSA-N 1 0 276.384 1.430 50 30 CDEARO N#Cc1nc(-c2cccnc2)oc1N1CC[NH2+]CC1 ZINC000019702784 364875326 /nfs/dbraw/zinc/87/53/26/364875326.db2.gz QRDWLUYLFHKIBG-UHFFFAOYSA-N 1 0 255.281 1.018 50 30 CDEARO CN(C[C@@]1(C)CC[N@H+](C)C1)C(=O)c1cc(C#N)c[nH]1 ZINC000426739033 374473809 /nfs/dbraw/zinc/47/38/09/374473809.db2.gz KTAHYTWJFKNDAF-AWEZNQCLSA-N 1 0 260.341 1.300 50 30 CDEARO N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)cc1 ZINC000241738560 390176640 /nfs/dbraw/zinc/17/66/40/390176640.db2.gz QYOYIIWOJIIBGN-MELADBBJSA-N 1 0 255.321 1.368 50 30 CDEARO CC(C)C[N@@H+]1CC[C@H](CNc2nccnc2C#N)C1 ZINC000268282143 391311558 /nfs/dbraw/zinc/31/15/58/391311558.db2.gz WMOUVQSYYCTXMF-GFCCVEGCSA-N 1 0 259.357 1.738 50 30 CDEARO C=CCn1cc(C[NH2+]CCNc2cccnc2)c(C)n1 ZINC000055227827 391600727 /nfs/dbraw/zinc/60/07/27/391600727.db2.gz SPWCBGNRMZEWOJ-UHFFFAOYSA-N 1 0 271.368 1.974 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2ccc(C#N)cc2)CC1 ZINC000096182312 393166537 /nfs/dbraw/zinc/16/65/37/393166537.db2.gz MWRVSHOALCNQBK-UHFFFAOYSA-N 1 0 269.348 1.938 50 30 CDEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccccc2)cc1 ZINC000005102142 170066291 /nfs/dbraw/zinc/06/62/91/170066291.db2.gz TUWASWOKSINXMU-VCHYOVAHSA-N 1 0 268.320 1.873 50 30 CDEARO COC(=O)c1cccc(CC[NH+]=C(N(C)C)N(C)C)c1 ZINC000252500361 329529037 /nfs/dbraw/zinc/52/90/37/329529037.db2.gz STCLDDIINXDWKZ-UHFFFAOYSA-N 1 0 277.368 1.495 50 30 CDEARO C=CCN(C(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1)C1CCCC1 ZINC000055342216 518734781 /nfs/dbraw/zinc/73/47/81/518734781.db2.gz UTYMGVCKZZRGPS-CYBMUJFWSA-N 1 0 293.411 1.141 50 30 CDEARO [NH3+][C@@H]1Cc2ccc(Br)cc2N(O)C1=O ZINC000039280943 1158697204 /nfs/dbraw/zinc/69/72/04/1158697204.db2.gz AAKHAIQDMUELMT-SSDOTTSWSA-N 1 0 257.087 1.055 50 30 CDEARO C[NH+]=C(NCCCOCc1ccco1)N[C@@H]1C[C@H]1C ZINC000095959959 787955900 /nfs/dbraw/zinc/95/59/00/787955900.db2.gz HLSWYRIKUWHKQQ-DGCLKSJQSA-N 1 0 265.357 1.760 50 30 CDEARO C=CC[N@H+]1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 ZINC000084714433 539086443 /nfs/dbraw/zinc/08/64/43/539086443.db2.gz YGZAFFJZCWGELO-HIFRSBDPSA-N 1 0 265.401 1.047 50 30 CDEARO [NH2+]=C(NC[C@H]1SCCc2ccccc21)N1CCOCC1 ZINC000095964058 185044919 /nfs/dbraw/zinc/04/49/19/185044919.db2.gz SUJARPNCPJDFAQ-CQSZACIVSA-N 1 0 291.420 1.664 50 30 CDEARO CNC(NCc1ccc(C)nc1N1CCCC1)=[NH+]C ZINC000195556963 342626688 /nfs/dbraw/zinc/62/66/88/342626688.db2.gz SQHRTJJNDNCXHH-UHFFFAOYSA-N 1 0 261.373 1.285 50 30 CDEARO CCOc1cc(C[NH+]=C(N(C)C)N(C)C)ccn1 ZINC000097212308 342204200 /nfs/dbraw/zinc/20/42/00/342204200.db2.gz DKYNJSKSEFELIM-UHFFFAOYSA-N 1 0 250.346 1.460 50 30 CDEARO COCCNC(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470650 179076551 /nfs/dbraw/zinc/07/65/51/179076551.db2.gz MYJULEHQMPTMII-UHFFFAOYSA-N 1 0 289.379 1.067 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccc(=O)n(C)c1 ZINC000095429442 357367337 /nfs/dbraw/zinc/36/73/37/357367337.db2.gz VCRIHMWXDPKYHK-CYBMUJFWSA-N 1 0 290.363 1.276 50 30 CDEARO N#CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1 ZINC000095347953 358682930 /nfs/dbraw/zinc/68/29/30/358682930.db2.gz CUWWKXLRWJRGGE-UHFFFAOYSA-N 1 0 285.391 1.877 50 30 CDEARO C[C@@H]1CN(c2ccc(F)cc2C#N)C[C@H]1N1CCOCC1 ZINC000267508862 360829128 /nfs/dbraw/zinc/82/91/28/360829128.db2.gz BAGNBZQGBLPEAN-MLGOLLRUSA-N 1 0 289.354 1.854 50 30 CDEARO Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000089091641 368828195 /nfs/dbraw/zinc/82/81/95/368828195.db2.gz UALXBOOGQHUKGK-OLZOCXBDSA-N 1 0 293.392 1.272 50 30 CDEARO C[C@@H]1CC[C@H](C[NH+]2CCN(c3cc(C#N)ccn3)CC2)O1 ZINC000276423093 374732878 /nfs/dbraw/zinc/73/28/78/374732878.db2.gz GHQSERIXKCOFLQ-UKRRQHHQSA-N 1 0 286.379 1.643 50 30 CDEARO C#CC[N@H+](C)CCC(=O)Nc1cc([N+](=O)[O-])ccc1F ZINC000192229272 533098814 /nfs/dbraw/zinc/09/88/14/533098814.db2.gz PSTBCLUNPROBKN-UHFFFAOYSA-N 1 0 279.271 1.628 50 30 CDEARO C#CCNC(=O)NCc1ccc(F)c(C[NH+](C)C)c1 ZINC000096406890 256770119 /nfs/dbraw/zinc/77/01/19/256770119.db2.gz XBZLGJFVHILIPY-UHFFFAOYSA-N 1 0 263.316 1.320 50 30 CDEARO C#CCNC(=O)C[N@H+](C)CCCOc1ccccc1 ZINC000029853671 391352803 /nfs/dbraw/zinc/35/28/03/391352803.db2.gz ATLUAVKFJSDZOF-UHFFFAOYSA-N 1 0 260.337 1.137 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccccc1 ZINC000036096959 391895415 /nfs/dbraw/zinc/89/54/15/391895415.db2.gz KBPJXFUAXNGWGZ-QGZVFWFLSA-N 1 0 291.391 1.536 50 30 CDEARO Cc1cc[n+](CC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000005793401 170140653 /nfs/dbraw/zinc/14/06/53/170140653.db2.gz MFCQSQRHUKRGKD-UHFFFAOYSA-O 1 0 271.296 1.650 50 30 CDEARO C=CCc1cc(C)ccc1OC[C@H](O)CN1CC[NH2+]CC1 ZINC000019735670 170849396 /nfs/dbraw/zinc/84/93/96/170849396.db2.gz ZKAOFRNFIUCJQW-MRXNPFEDSA-N 1 0 290.407 1.368 50 30 CDEARO C[C@H]1CN(CCCOc2ccccc2C#N)CC[NH2+]1 ZINC000040456430 174267697 /nfs/dbraw/zinc/26/76/97/174267697.db2.gz FBWFGOMCIQALSK-ZDUSSCGKSA-N 1 0 259.353 1.621 50 30 CDEARO C[C@@H](CNC(=[NH2+])N1CCCCCC1)CN1CCOCC1 ZINC000097015425 278218020 /nfs/dbraw/zinc/21/80/20/278218020.db2.gz LTLFQKYDAMEPRW-AWEZNQCLSA-N 1 0 282.432 1.145 50 30 CDEARO C[C@](C#N)(NC(=O)C[NH2+][C@@H]1CC(C)(C)OC1(C)C)C1CC1 ZINC000097100388 329526519 /nfs/dbraw/zinc/52/65/19/329526519.db2.gz VYYZICWCFDBAAP-MLGOLLRUSA-N 1 0 293.411 1.731 50 30 CDEARO C=CCC[C@H](C)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000195561732 342628466 /nfs/dbraw/zinc/62/84/66/342628466.db2.gz GMZXFUCCILMABE-WCQYABFASA-N 1 0 262.357 1.470 50 30 CDEARO O=C(C[n+]1ccccc1)c1cc2ccccc2oc1=O ZINC000001825438 355952711 /nfs/dbraw/zinc/95/27/11/355952711.db2.gz FIRNZAYVDYLWKV-UHFFFAOYSA-N 1 0 266.276 1.963 50 30 CDEARO C=CCC[C@H](O)C[N@H+]1CCN(C(C)=O)CC1(C)C ZINC000096492510 357514945 /nfs/dbraw/zinc/51/49/45/357514945.db2.gz KKNDNPGVIFJISK-ZDUSSCGKSA-N 1 0 254.374 1.256 50 30 CDEARO C=CCn1c(SC[C@H](C)CO)nnc1C1CC[NH2+]CC1 ZINC000426368255 360660247 /nfs/dbraw/zinc/66/02/47/360660247.db2.gz JFFXSPLPIXWKBI-LLVKDONJSA-N 1 0 296.440 1.652 50 30 CDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccc(F)cc1 ZINC000036095444 360906237 /nfs/dbraw/zinc/90/62/37/360906237.db2.gz IKHBPUDCSWHEKQ-INIZCTEOSA-N 1 0 297.370 1.838 50 30 CDEARO C[C@@H]1CN(C)CCN1C(=O)Cc1ccc(C#N)cc1 ZINC000089938059 366969226 /nfs/dbraw/zinc/96/92/26/366969226.db2.gz GIPXDVTYZAWZPY-GFCCVEGCSA-N 1 0 257.337 1.263 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cccn1C ZINC000089967883 366987421 /nfs/dbraw/zinc/98/74/21/366987421.db2.gz WSZLKDGGSUNMSY-ZDUSSCGKSA-N 1 0 262.353 1.916 50 30 CDEARO N#Cc1cccc(C2(NC(=O)Cn3ccnc3)CC2)c1 ZINC000269608090 373130866 /nfs/dbraw/zinc/13/08/66/373130866.db2.gz KTXMHALRMLADLG-UHFFFAOYSA-N 1 0 266.304 1.560 50 30 CDEARO O/N=C1/C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000100729991 374158204 /nfs/dbraw/zinc/15/82/04/374158204.db2.gz DIPMHPMCLVEYHJ-PEZBUJJGSA-N 1 0 257.337 1.016 50 30 CDEARO N#Cc1c[nH]c(C(=O)N2CCCC[C@@H]2C[NH+]2CCCC2)c1 ZINC000426526737 374470695 /nfs/dbraw/zinc/47/06/95/374470695.db2.gz AYPLKNIFEOJCJW-CQSZACIVSA-N 1 0 286.379 1.977 50 30 CDEARO CCN(CC)[C@H](CNC(NC)=[NH+]C)c1ccsc1 ZINC000097199643 375153006 /nfs/dbraw/zinc/15/30/06/375153006.db2.gz LZLKZOBOWDDLAC-GFCCVEGCSA-N 1 0 268.430 1.926 50 30 CDEARO CNC(NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1)=[NH+]C ZINC000195529926 130745776 /nfs/dbraw/zinc/74/57/76/130745776.db2.gz GWHMYGUYWXTBGV-LLVKDONJSA-N 1 0 284.404 1.428 50 30 CDEARO COc1cccc2cc(C(=O)C[n+]3ccccc3)c(=O)oc21 ZINC000002957628 169846035 /nfs/dbraw/zinc/84/60/35/169846035.db2.gz XQUXLQFRDDFVSF-UHFFFAOYSA-N 1 0 296.302 1.972 50 30 biogenic CDEARO C[NH+]1CCN(CCOCCOc2ccc(C#N)cc2)CC1 ZINC000020639813 171268929 /nfs/dbraw/zinc/26/89/29/171268929.db2.gz GKBPMMVIMGBQKZ-UHFFFAOYSA-N 1 0 289.379 1.201 50 30 CDEARO Cc1cc(C)c(C#N)c(N2CCOC[C@H](C[NH+](C)C)C2)n1 ZINC000072156526 176328486 /nfs/dbraw/zinc/32/84/86/176328486.db2.gz BAFNSEAFGZAGSN-CQSZACIVSA-N 1 0 288.395 1.585 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ncc(C)s2)CC1 ZINC000049376901 518268575 /nfs/dbraw/zinc/26/85/75/518268575.db2.gz SXERVYGRMCXYSO-UHFFFAOYSA-N 1 0 263.366 1.735 50 30 CDEARO C=CCn1cc(C[NH2+][C@H]2CN3CCC2CC3)c(C)n1 ZINC000055167948 519282491 /nfs/dbraw/zinc/28/24/91/519282491.db2.gz QAFKFOJJDSNZCA-HNNXBMFYSA-N 1 0 260.385 1.561 50 30 CDEARO CCCOc1ccc(CC(=[NH2+])Nn2cnnc2)cc1 ZINC000005059327 520340864 /nfs/dbraw/zinc/34/08/64/520340864.db2.gz MSGFKPGKYCLKHR-UHFFFAOYSA-N 1 0 259.313 1.430 50 30 CDEARO C#CCNc1nc(CC[NH3+])nc2sc(C)c(C)c21 ZINC000065458606 927360251 /nfs/dbraw/zinc/36/02/51/927360251.db2.gz SFCHBONHDKTLEC-UHFFFAOYSA-N 1 0 260.366 1.854 50 30 CDEARO CC#CC[C@H](CO)[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000585118361 362048111 /nfs/dbraw/zinc/04/81/11/362048111.db2.gz LPRVXMXBNXQAAF-GFCCVEGCSA-N 1 0 277.393 1.877 50 30 CDEARO COc1cc(NC(=O)NCC#CC[NH+](C)C)cc(OC)c1 ZINC000085470533 179075193 /nfs/dbraw/zinc/07/51/93/179075193.db2.gz LLEZZGLROWJPMG-UHFFFAOYSA-N 1 0 291.351 1.390 50 30 CDEARO Cc1nc(NC[C@@H](O)C[NH+](C)C)c(C#N)c(C)c1C ZINC000584890099 349348649 /nfs/dbraw/zinc/34/86/49/349348649.db2.gz HSORLOILNAXXBR-GFCCVEGCSA-N 1 0 262.357 1.213 50 30 CDEARO C[C@H]([NH2+]CC(=O)N[C@](C)(C#N)C1CC1)[C@H](C)n1cccn1 ZINC000106790342 357274127 /nfs/dbraw/zinc/27/41/27/357274127.db2.gz ZKVCBISWIXZPEE-SLEUVZQESA-N 1 0 289.383 1.231 50 30 CDEARO CC[N@@H+]1CCC[C@H]1CNc1ncnc2c1cnn2CCC#N ZINC000097200259 358188290 /nfs/dbraw/zinc/18/82/90/358188290.db2.gz WZJLDHOMTKTUGM-LBPRGKRZSA-N 1 0 299.382 1.636 50 30 CDEARO CS(=O)(=O)N1CCC([NH2+][C@H]2CCC[C@H](C#N)C2)CC1 ZINC000192643940 358223281 /nfs/dbraw/zinc/22/32/81/358223281.db2.gz BFYTZLZEWSRDFZ-AAEUAGOBSA-N 1 0 285.413 1.082 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1nc(C2CC2)no1 ZINC000426678256 360695873 /nfs/dbraw/zinc/69/58/73/360695873.db2.gz YMKGKINKBVKQJU-UHFFFAOYSA-N 1 0 292.368 1.476 50 30 CDEARO C=CCCC(=O)NCC1CC[NH+]([C@H]2CCOC2)CC1 ZINC000618255965 364035421 /nfs/dbraw/zinc/03/54/21/364035421.db2.gz LNKYFMUYVIHKCO-AWEZNQCLSA-N 1 0 266.385 1.570 50 30 CDEARO COc1cc(C#N)ccc1C[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000130631947 367803415 /nfs/dbraw/zinc/80/34/15/367803415.db2.gz YISBDAUFUKXOBC-ZIAGYGMSSA-N 1 0 287.363 1.701 50 30 CDEARO CC#CC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000283779392 375124811 /nfs/dbraw/zinc/12/48/11/375124811.db2.gz NGXRUSLOIKKPSE-MRXNPFEDSA-N 1 0 286.375 1.417 50 30 CDEARO C=CCn1cc(C[NH2+]CCSc2nc[nH]n2)c(C)n1 ZINC000067678257 390868324 /nfs/dbraw/zinc/86/83/24/390868324.db2.gz OSEQDWDDYHXJCE-UHFFFAOYSA-N 1 0 278.385 1.378 50 30 CDEARO CC(C)(C)OC(=O)N1CCN2C(NC3CC3)=[NH+]C[C@H]2C1 ZINC000089119927 391059709 /nfs/dbraw/zinc/05/97/09/391059709.db2.gz YCQZYBCOGTVZFN-NSHDSACASA-N 1 0 280.372 1.029 50 30 CDEARO C=CCNC(=O)C[N@H+]1CCC[C@]2(CCC[C@H]2OC)C1 ZINC001704299866 1177680073 /nfs/dbraw/zinc/68/00/73/1177680073.db2.gz MLDHGHQZQUFRQQ-UKRRQHHQSA-N 1 0 266.385 1.570 50 30 CDEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(CC(C)(C)C)C1=O ZINC000012463377 813882983 /nfs/dbraw/zinc/88/29/83/813882983.db2.gz OMKHJMVPUFDESC-INIZCTEOSA-N 1 0 282.428 1.894 50 30 CDEARO CC[NH+]=C(NCCc1ccc2c(c1)CCO2)N(C)C ZINC000095963055 909193841 /nfs/dbraw/zinc/19/38/41/909193841.db2.gz ZXBBQLDBCOTJBI-UHFFFAOYSA-N 1 0 261.369 1.691 50 30 CDEARO Cc1nc(CN2CCC[C@H]([NH2+][C@H](C)CC#N)C2)no1 ZINC000106662177 349446078 /nfs/dbraw/zinc/44/60/78/349446078.db2.gz INQVAVSBEKHBOJ-PWSUYJOCSA-N 1 0 263.345 1.234 50 30 CDEARO [NH2+]=C(NCCc1cn2c(n1)CCCC2)N1CCCCCC1 ZINC000097015394 185152239 /nfs/dbraw/zinc/15/22/39/185152239.db2.gz MENHEYNTWNHENP-UHFFFAOYSA-N 1 0 289.427 1.953 50 30 CDEARO Cc1ccccc1OCCCNC(=[NH2+])N1CCOCC1 ZINC000252493618 342382335 /nfs/dbraw/zinc/38/23/35/342382335.db2.gz NEKWWZYUHDWLNX-UHFFFAOYSA-N 1 0 277.368 1.411 50 30 CDEARO CC(C)Oc1ccc(C(=O)NCC#CC[NH+](C)C)cc1 ZINC000085470514 179075542 /nfs/dbraw/zinc/07/55/42/179075542.db2.gz HHNXHQXMVJADFG-UHFFFAOYSA-N 1 0 274.364 1.769 50 30 CDEARO CCC[C@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@@H]1[NH3+] ZINC000091817893 180262995 /nfs/dbraw/zinc/26/29/95/180262995.db2.gz YFQZKXZUERIRQY-STQMWFEESA-N 1 0 293.392 1.306 50 30 CDEARO O=C(NCC[NH2+]C[C@H]1CC=CCC1)C1N=CC=CC1=O ZINC000122973915 187063181 /nfs/dbraw/zinc/06/31/81/187063181.db2.gz YRYXOZFAIZFSOK-TZFAWSOVSA-N 1 0 275.352 1.459 50 30 CDEARO N#Cc1ccccc1NC(=O)CC[N@H+]1CCC[C@H](O)C1 ZINC000032870726 356400783 /nfs/dbraw/zinc/40/07/83/356400783.db2.gz ZKNTYKYBZGFEHI-ZDUSSCGKSA-N 1 0 273.336 1.344 50 30 CDEARO C=CCNC(=O)CN1CCc2sccc2[C@H]1C ZINC000016420679 361434476 /nfs/dbraw/zinc/43/44/76/361434476.db2.gz XOEYVXRAXAXWDX-SNVBAGLBSA-N 1 0 250.367 1.969 50 30 CDEARO C[NH+](C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000001756551 374389180 /nfs/dbraw/zinc/38/91/80/374389180.db2.gz ZEYYTNKEDFUTRS-UHFFFAOYSA-N 1 0 278.739 1.667 50 30 CDEARO N#Cc1cccc(C(=O)N2CCC[N@@H+]3CCC[C@@H]3C2)c1 ZINC000019787815 374789963 /nfs/dbraw/zinc/78/99/63/374789963.db2.gz CSNSTMPNLKLNON-OAHLLOKOSA-N 1 0 269.348 1.869 50 30 CDEARO C#C[C@](C)(CC)OC[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000103907487 391035533 /nfs/dbraw/zinc/03/55/33/391035533.db2.gz RNQQVBFIZIBTPV-KBUPBQIOSA-N 1 0 269.385 1.275 50 30 CDEARO CCOCC[N@@H+]1CCN(C[C@H](C#N)CCC#N)C[C@H]1C ZINC000241277561 391680705 /nfs/dbraw/zinc/68/07/05/391680705.db2.gz LHCPQBPFRIVWNZ-CABCVRRESA-N 1 0 278.400 1.473 50 30 CDEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000012421394 397650437 /nfs/dbraw/zinc/65/04/37/397650437.db2.gz KSGPRJGKEYXHQQ-GJZGRUSLSA-N 1 0 253.386 1.898 50 30 CDEARO CC(C)Cn1cncc1CNC(=O)N1CCC[C@@H](C#N)C1 ZINC000534583247 328312561 /nfs/dbraw/zinc/31/25/61/328312561.db2.gz PIDXAPJOHUHDHH-ZDUSSCGKSA-N 1 0 289.383 1.984 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)NCC2(OC)CCC2)CC1 ZINC000096500151 526432531 /nfs/dbraw/zinc/43/25/31/526432531.db2.gz KWNLXZCQPWXLHT-UHFFFAOYSA-N 1 0 281.400 1.505 50 30 CDEARO C=CCc1cc(C)ccc1OCCOCCNCC[NH3+] ZINC000020118143 527235239 /nfs/dbraw/zinc/23/52/39/527235239.db2.gz IRHIXQCXPFIEFX-UHFFFAOYSA-N 1 0 278.396 1.667 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cccc(OC)n1 ZINC000096482979 528081958 /nfs/dbraw/zinc/08/19/58/528081958.db2.gz ITVJZLIIXOGMII-ZDUSSCGKSA-N 1 0 290.363 1.981 50 30 CDEARO CCN(C[C@H]1CC[N@H+](CC)C1)C(=O)c1cc(C#N)c[nH]1 ZINC000952971243 615270750 /nfs/dbraw/zinc/27/07/50/615270750.db2.gz IENHGOOVJUVPGT-LBPRGKRZSA-N 1 0 274.368 1.690 50 30 CDEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(CC(C)(C)C)C1=O ZINC000012463382 820829033 /nfs/dbraw/zinc/82/90/33/820829033.db2.gz OMKHJMVPUFDESC-MRXNPFEDSA-N 1 0 282.428 1.894 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@@H]3C[N@@H+](C)C[C@@H]32)N=N1 ZINC000952882727 910451839 /nfs/dbraw/zinc/45/18/39/910451839.db2.gz ONQBRWGYCVCQSO-OLZOCXBDSA-N 1 0 274.368 1.505 50 30 CDEARO CCC([NH3+])(CC)CNS(=O)(=O)c1ccc(CC#N)cc1 ZINC000095972368 185049186 /nfs/dbraw/zinc/04/91/86/185049186.db2.gz IJULITZUSXAWCU-UHFFFAOYSA-N 1 0 295.408 1.548 50 30 CDEARO C[C@H]1CCCC[C@@H]1OCCNC(=[NH2+])N(C)C1CC1 ZINC000195559302 342628498 /nfs/dbraw/zinc/62/84/98/342628498.db2.gz SIRVNGIIUPYRDL-AAEUAGOBSA-N 1 0 253.390 1.991 50 30 CDEARO Cc1cccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)c1 ZINC000096901209 185127256 /nfs/dbraw/zinc/12/72/56/185127256.db2.gz GLAHTOFLDQJCPY-UHFFFAOYSA-N 1 0 257.297 1.445 50 30 CDEARO CCc1nn(C)cc1CNC(NCc1ccco1)=[NH+]C ZINC000092848768 342445761 /nfs/dbraw/zinc/44/57/61/342445761.db2.gz DECUISMOFRNXKW-UHFFFAOYSA-N 1 0 275.356 1.441 50 30 CDEARO C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C[C@@H](C)O[C@H](C)C1 ZINC000013163724 346314898 /nfs/dbraw/zinc/31/48/98/346314898.db2.gz OOZZZEMBFUTHGX-JHJVBQTASA-N 1 0 287.363 1.994 50 30 CDEARO C=CCc1cc(C[NH2+]CCO)cc(OC)c1OCC ZINC000013731150 356354820 /nfs/dbraw/zinc/35/48/20/356354820.db2.gz HOWDSIHOAYAJFW-UHFFFAOYSA-N 1 0 265.353 1.904 50 30 CDEARO CCNC(NC[C@H]1CCN(C(=O)OC(C)(C)C)C1)=[NH+]CC ZINC000195559266 363465126 /nfs/dbraw/zinc/46/51/26/363465126.db2.gz ITYNVSTYTLTJHE-GFCCVEGCSA-N 1 0 298.431 1.818 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@@H](C)[NH3+])[C@H]1c1cccc(F)c1 ZINC000025180793 356669311 /nfs/dbraw/zinc/66/93/11/356669311.db2.gz OUTVBIQAZQDCHX-OQPBUACISA-N 1 0 292.310 1.457 50 30 CDEARO CNC(NC[C@@H]1COC2(CCCCCC2)O1)=[NH+]C ZINC000097036980 283273227 /nfs/dbraw/zinc/27/32/27/283273227.db2.gz ZWVSFOICKYXDDI-LLVKDONJSA-N 1 0 255.362 1.247 50 30 CDEARO N#Cc1cccc(N2CCN(c3cc[nH+]cc3)C[C@@H](O)C2)n1 ZINC000217677558 375701374 /nfs/dbraw/zinc/70/13/74/375701374.db2.gz DFMPRZMIGPARFD-OAHLLOKOSA-N 1 0 295.346 1.036 50 30 CDEARO N#Cc1ccccc1C[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000096424605 390516395 /nfs/dbraw/zinc/51/63/95/390516395.db2.gz OQPIAQSJCRYXOT-HNNXBMFYSA-N 1 0 285.391 1.712 50 30 CDEARO COc1cc(C=NNC(N)=[NH2+])ccc1OC(C)C ZINC000005837882 170145495 /nfs/dbraw/zinc/14/54/95/170145495.db2.gz RRNQFMOGAHTMIK-VIZOYTHASA-N 1 0 250.302 1.090 50 30 CDEARO Cc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1 ZINC000017207282 170730015 /nfs/dbraw/zinc/73/00/15/170730015.db2.gz SDPJFHQBSLOWOV-UHFFFAOYSA-O 1 0 256.329 1.183 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@@H](C)[NH3+])[C@H]1c1ccccc1 ZINC000019923428 170929494 /nfs/dbraw/zinc/92/94/94/170929494.db2.gz IFQOYLLBCKHCKX-RNCFNFMXSA-N 1 0 274.320 1.318 50 30 CDEARO C#CCNC(=O)N1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000078403072 177338135 /nfs/dbraw/zinc/33/81/35/177338135.db2.gz VIKBGFFSZLHLSJ-HNNXBMFYSA-N 1 0 277.412 1.917 50 30 CDEARO N#CCC[C@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000195530810 303154485 /nfs/dbraw/zinc/15/44/85/303154485.db2.gz JGQSPSCSSXDSNY-KLHDSHLOSA-N 1 0 272.396 1.846 50 30 CDEARO C=C(C)C[C@H](C)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC000585089908 482824135 /nfs/dbraw/zinc/82/41/35/482824135.db2.gz IIJFDHGMSNMMIX-QWHCGFSZSA-N 1 0 281.400 1.167 50 30 CDEARO C=CCOc1ccccc1C[N@H+](CC)C[C@H](O)CO ZINC000055340880 519067975 /nfs/dbraw/zinc/06/79/75/519067975.db2.gz DBWULPJHVSSMEL-AWEZNQCLSA-N 1 0 265.353 1.427 50 30 CDEARO CCC#CCSc1nnc(C2CC[NH2+]CC2)n1C ZINC000426707241 824212497 /nfs/dbraw/zinc/21/24/97/824212497.db2.gz QIQNPUFUUNNRQF-UHFFFAOYSA-N 1 0 264.398 1.788 50 30 CDEARO N#C[C@@H]1CC[C@@H]([NH+]2CCC(c3ncc(C(N)=O)[nH]3)CC2)C1 ZINC000685941041 539045899 /nfs/dbraw/zinc/04/58/99/539045899.db2.gz OSCCNHBAKVBTEY-ZYHUDNBSSA-N 1 0 287.367 1.380 50 30 CDEARO C=CCNC1=[NH+]C[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000089119916 362306970 /nfs/dbraw/zinc/30/69/70/362306970.db2.gz MEKLNCUXQMIBLH-LLVKDONJSA-N 1 0 280.372 1.053 50 30 CDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@H](C[NH3+])CC(C)C ZINC000095432083 301077426 /nfs/dbraw/zinc/07/74/26/301077426.db2.gz OBHFVUCZNKFSHN-ZDUSSCGKSA-N 1 0 295.408 1.518 50 30 CDEARO [NH2+]=C(NCc1ccc(C2CC2)cc1)N1CCOCC1 ZINC000191161484 345724354 /nfs/dbraw/zinc/72/43/54/345724354.db2.gz LKTGDZQNVXAUPF-UHFFFAOYSA-N 1 0 259.353 1.711 50 30 CDEARO C=CCn1cc(C[N@H+]2CCC[C@](CO)(CCOC)C2)cn1 ZINC000091845937 180270154 /nfs/dbraw/zinc/27/01/54/180270154.db2.gz UFBITRDXQHQLAR-INIZCTEOSA-N 1 0 293.411 1.680 50 30 CDEARO C=CCNc1nc(-c2cccnc2)nc2c1CC[NH2+]CC2 ZINC000065455419 363277582 /nfs/dbraw/zinc/27/75/82/363277582.db2.gz QHHKHVINVCDHNY-UHFFFAOYSA-N 1 0 281.363 1.825 50 30 CDEARO COC(=O)[C@@H]1CCCN1CCCOc1ccc(C#N)cc1 ZINC000095397227 357116144 /nfs/dbraw/zinc/11/61/44/357116144.db2.gz KPDFUXNDKNDCIG-HNNXBMFYSA-N 1 0 288.347 1.965 50 30 CDEARO C[C@@](C#N)(NC(=O)C[NH2+][C@H]1CC(C)(C)OC1(C)C)C1CC1 ZINC000097100379 357971483 /nfs/dbraw/zinc/97/14/83/357971483.db2.gz VYYZICWCFDBAAP-LRDDRELGSA-N 1 0 293.411 1.731 50 30 CDEARO COc1ccc(C[NH2+][C@@H]2CCCC[C@@H]2C(N)=O)cc1C#N ZINC000097113840 357983148 /nfs/dbraw/zinc/98/31/48/357983148.db2.gz UXULABPTBVCQQJ-UONOGXRCSA-N 1 0 287.363 1.701 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)C(=O)c1ccc(C(N)=O)cc1 ZINC000408515188 359904751 /nfs/dbraw/zinc/90/47/51/359904751.db2.gz BOPHWEGSUKSWAM-UHFFFAOYSA-N 1 0 289.379 1.365 50 30 CDEARO O=C(/C=C/c1ccccc1)NCC#CC[NH+]1CCCC1 ZINC000075164607 367956327 /nfs/dbraw/zinc/95/63/27/367956327.db2.gz LLZRTSWQAVNZIA-ZHACJKMWSA-N 1 0 268.360 1.915 50 30 CDEARO CN(C(=O)COc1ccc(C#N)cc1)C1CC[NH+](C)CC1 ZINC000003310679 375639764 /nfs/dbraw/zinc/63/97/64/375639764.db2.gz DQSQVAOMCNOOSE-UHFFFAOYSA-N 1 0 287.363 1.490 50 30 CDEARO Cc1ccoc1C(=O)NCCC[NH+]=C(N(C)C)N(C)C ZINC000239882356 256892305 /nfs/dbraw/zinc/89/23/05/256892305.db2.gz DBKQTHUSGABVHT-UHFFFAOYSA-N 1 0 280.372 1.187 50 30 CDEARO CO[C@H]1CCC[C@H]1CNC(=[NH2+])N1CCCCCC1 ZINC000195549352 130745709 /nfs/dbraw/zinc/74/57/09/130745709.db2.gz QARFKTDXACVBOW-STQMWFEESA-N 1 0 253.390 1.992 50 30 CDEARO N#Cc1ccc(OCC[NH+]2CCC(CO)CC2)cc1 ZINC000034674422 171860661 /nfs/dbraw/zinc/86/06/61/171860661.db2.gz WTTJDRJUJBLXST-UHFFFAOYSA-N 1 0 260.337 1.641 50 30 CDEARO CC[NH+](CC)CC1=C/C(=N/O)c2cccnc2C1=O ZINC000002357711 276095462 /nfs/dbraw/zinc/09/54/62/276095462.db2.gz DZIOEHKINADILA-VBKFSLOCSA-N 1 0 259.309 1.724 50 30 CDEARO N#Cc1cccnc1N1CCC([NH2+][C@H]2CCOC2)CC1 ZINC000534636991 328333955 /nfs/dbraw/zinc/33/39/55/328333955.db2.gz ULMRLZIKTJDMST-AWEZNQCLSA-N 1 0 272.352 1.301 50 30 CDEARO N#Cc1cc2n(n1)CCC[N@H+](C[C@@H]1CCCOC1)C2 ZINC000670445001 482994513 /nfs/dbraw/zinc/99/45/13/482994513.db2.gz DBTIWLFWUOSXQY-LBPRGKRZSA-N 1 0 260.341 1.387 50 30 CDEARO CCNC(=O)[C@H]1CC[N@H+](Cc2cc(C#N)n(C)c2C)C1 ZINC000952984218 615067358 /nfs/dbraw/zinc/06/73/58/615067358.db2.gz YCYDMHJCQCVXCB-LBPRGKRZSA-N 1 0 274.368 1.163 50 30 CDEARO [NH3+][C@H]1Cc2ccc(Br)cc2N(O)C1=O ZINC000039280945 1158696609 /nfs/dbraw/zinc/69/66/09/1158696609.db2.gz AAKHAIQDMUELMT-ZETCQYMHSA-N 1 0 257.087 1.055 50 30 CDEARO C=CCNC(NCCNC(=O)c1ccco1)=[NH+]CCCC ZINC000095350544 834783049 /nfs/dbraw/zinc/78/30/49/834783049.db2.gz UNSRDBSBPUQGKK-UHFFFAOYSA-N 1 0 292.383 1.531 50 30 CDEARO C=CCN1CC[NH+](CCC(=O)Nc2cccnc2)CC1 ZINC001506423115 975159119 /nfs/dbraw/zinc/15/91/19/975159119.db2.gz SNETYMRQGAXJDV-UHFFFAOYSA-N 1 0 274.368 1.214 50 30 CDEARO CC(C)([NH3+])CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000095972650 185049297 /nfs/dbraw/zinc/04/92/97/185049297.db2.gz WPKYSFLESYOKNG-UHFFFAOYSA-N 1 0 287.772 1.227 50 30 CDEARO 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C#CCCC1(CCC(=O)N2CC[C@@H]([NH+](C)C)C2)N=N1 ZINC000952881680 910447954 /nfs/dbraw/zinc/44/79/54/910447954.db2.gz IIPGPZVIDFQEQN-GFCCVEGCSA-N 1 0 262.357 1.505 50 30 CDEARO Cc1c[nH+]ccc1NCCNC(=O)Nc1cccc(C#N)c1 ZINC000826791756 925918757 /nfs/dbraw/zinc/91/87/57/925918757.db2.gz BPSSLXFZKXCJNR-UHFFFAOYSA-N 1 0 295.346 1.917 50 30 CDEARO CNC(NC[C@@H]1COC2(CCC(C)CC2)O1)=[NH+]C ZINC000195551450 342626853 /nfs/dbraw/zinc/62/68/53/342626853.db2.gz RVOCKCAYFUPZQM-QWKFWESOSA-N 1 0 255.362 1.103 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccc(N(C)C)cc2)cc1 ZINC000013563746 356348847 /nfs/dbraw/zinc/34/88/47/356348847.db2.gz HQRAUDMJYRMMAP-UHFFFAOYSA-N 1 0 271.340 1.932 50 30 CDEARO COc1ccc(C[NH2+][C@@H]2CCCC[C@H]2C(N)=O)cc1C#N ZINC000097113842 357982889 /nfs/dbraw/zinc/98/28/89/357982889.db2.gz UXULABPTBVCQQJ-ZIAGYGMSSA-N 1 0 287.363 1.701 50 30 CDEARO N#Cc1ccnc(N2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)c1 ZINC000095442041 358435976 /nfs/dbraw/zinc/43/59/76/358435976.db2.gz VCUGRFLUSFSKPC-GJZGRUSLSA-N 1 0 286.379 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270.336 1.262 50 30 CDEARO CCOCC[N@H+](C)Cc1cnc2ccc(C#N)cn12 ZINC000095999378 375049588 /nfs/dbraw/zinc/04/95/88/375049588.db2.gz IEIULLTZPFYJMO-UHFFFAOYSA-N 1 0 258.325 1.674 50 30 CDEARO CC1(C)C(c2ccco2)[N+](=O)[C@@]2(CCCCC2=O)N1O ZINC000001803335 375576261 /nfs/dbraw/zinc/57/62/61/375576261.db2.gz NAURTZHMEYTTKR-AWEZNQCLSA-N 1 0 278.308 1.902 50 30 CDEARO CC(C)C[N@@H+]1CC[C@@H](CNc2nccnc2C#N)C1 ZINC000268282146 391311135 /nfs/dbraw/zinc/31/11/35/391311135.db2.gz WMOUVQSYYCTXMF-LBPRGKRZSA-N 1 0 259.357 1.738 50 30 CDEARO N#Cc1c2c(c([NH+]3CCNCC3)[nH]c1=S)CCCC2 ZINC000017138067 392611650 /nfs/dbraw/zinc/61/16/50/392611650.db2.gz WLKJXJNQSYVUCG-UHFFFAOYSA-N 1 0 274.393 1.530 50 30 CDEARO C=C(C)CN(CC)C(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000065534871 397636154 /nfs/dbraw/zinc/63/61/54/397636154.db2.gz VGINHUKBAOKMHW-CYBMUJFWSA-N 1 0 291.399 1.316 50 30 CDEARO C=CCC[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1 ZINC000104376979 397942177 /nfs/dbraw/zinc/94/21/77/397942177.db2.gz YVWYNBXKAIQMPL-HNNXBMFYSA-N 1 0 251.418 1.664 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2C[C@@H]3CCCC[C@@H]3C2)CC1 ZINC000089261674 275381836 /nfs/dbraw/zinc/38/18/36/275381836.db2.gz DHQYOOMRNULKGL-IYBDPMFKSA-N 1 0 274.408 1.980 50 30 CDEARO CC(C)[C@H](CNc1nccnc1C#N)[NH+]1CCCC1 ZINC000263804577 275700593 /nfs/dbraw/zinc/70/05/93/275700593.db2.gz MDSOVQSSVQCIBD-ZDUSSCGKSA-N 1 0 259.357 1.881 50 30 CDEARO Cc1cc(C)[nH+]c(NNC=C2C(=O)CC(C)(C)CC2=O)n1 ZINC000006939699 280465353 /nfs/dbraw/zinc/46/53/53/280465353.db2.gz SXAWWUUJHILUKB-UHFFFAOYSA-N 1 0 288.351 1.852 50 30 CDEARO Cn1cc(C[N@H+](C)CCCn2cccn2)cc1C#N ZINC000670462199 483047504 /nfs/dbraw/zinc/04/75/04/483047504.db2.gz SCKOXYBJKZGPMK-UHFFFAOYSA-N 1 0 257.341 1.615 50 30 CDEARO CCN(CC)CC[NH2+]C[C@@H](O)COc1ccc(C#N)cc1 ZINC000022038770 520686295 /nfs/dbraw/zinc/68/62/95/520686295.db2.gz BXAIYNVDJZURBM-OAHLLOKOSA-N 1 0 291.395 1.229 50 30 CDEARO CCOCCC1(CNC(=[NH2+])N2CCSCC2)CCC1 ZINC000097016387 528613019 /nfs/dbraw/zinc/61/30/19/528613019.db2.gz HKWLOUDRESAAQK-UHFFFAOYSA-N 1 0 285.457 1.947 50 30 CDEARO C[NH+]=C(NCc1ccccn1)NCc1cccnc1N(C)C ZINC000095948120 844982177 /nfs/dbraw/zinc/98/21/77/844982177.db2.gz PSLRJQTZMQDPBR-UHFFFAOYSA-N 1 0 298.394 1.408 50 30 CDEARO [NH2+]=C(NCc1ccccc1Br)N1CCOCC1 ZINC000097001246 845135108 /nfs/dbraw/zinc/13/51/08/845135108.db2.gz PKTIXDSUEUONBM-UHFFFAOYSA-N 1 0 298.184 1.596 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@@H](C)[NH+]2CCCC2)N=N1 ZINC000952880098 910441523 /nfs/dbraw/zinc/44/15/23/910441523.db2.gz BXBVUPPNSMQFJJ-CYBMUJFWSA-N 1 0 276.384 1.943 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@@H]2CC[N@@H+](CC)C2)N=N1 ZINC000952882072 910447675 /nfs/dbraw/zinc/44/76/75/910447675.db2.gz OYPCNCWBZSPDPS-ZDUSSCGKSA-N 1 0 276.384 1.800 50 30 CDEARO CC[NH+]=C(NCC1CC1)N1CCN(C(=O)OCC)CC1 ZINC000095959526 185043458 /nfs/dbraw/zinc/04/34/58/185043458.db2.gz VPRFPYVCUNSBDZ-UHFFFAOYSA-N 1 0 282.388 1.136 50 30 CDEARO Cc1ccc(C#N)c(NCCCC[NH+]2CCOCC2)n1 ZINC000127758744 187330742 /nfs/dbraw/zinc/33/07/42/187330742.db2.gz BZPZUVSSDABMLS-UHFFFAOYSA-N 1 0 274.368 1.786 50 30 CDEARO COCC[NH+]1CCC(CNC(=O)C(C)(C)C#N)CC1 ZINC000089620834 362314821 /nfs/dbraw/zinc/31/48/21/362314821.db2.gz BFBSLECBZVHWRZ-UHFFFAOYSA-N 1 0 267.373 1.011 50 30 CDEARO C#C[C@@H](C)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000186058017 362314973 /nfs/dbraw/zinc/31/49/73/362314973.db2.gz KNFLMPLLNXDBEV-CYBMUJFWSA-N 1 0 286.379 1.619 50 30 CDEARO CNC(NCc1ccnc(OCc2ccccc2)c1)=[NH+]C ZINC000195529782 363445800 /nfs/dbraw/zinc/44/58/00/363445800.db2.gz XDDNUIMLMRJVBD-UHFFFAOYSA-N 1 0 284.363 1.955 50 30 CDEARO COCCNC(=[NH2+])NCCSc1ccccc1 ZINC000195529769 363446155 /nfs/dbraw/zinc/44/61/55/363446155.db2.gz WIFOQIULVRGURV-UHFFFAOYSA-N 1 0 253.371 1.329 50 30 CDEARO CC[NH+]=C(NC[C@@H]1CC(=O)Nc2ccccc21)N(C)C ZINC000195545206 363460102 /nfs/dbraw/zinc/46/01/02/363460102.db2.gz SKFDADLDGSTKFB-NSHDSACASA-N 1 0 274.368 1.640 50 30 CDEARO C[C@H](C[N@@H+]1CCC[C@@H](C)C1)NS(=O)(=O)CC1(C#N)CC1 ZINC000188230021 357605527 /nfs/dbraw/zinc/60/55/27/357605527.db2.gz CLNLXOUBQRHQBO-CHWSQXEVSA-N 1 0 299.440 1.330 50 30 CDEARO CCc1ccc(OCC#CCN2CC[NH2+]CC2)cc1 ZINC000023116722 364588672 /nfs/dbraw/zinc/58/86/72/364588672.db2.gz PVHFJAADBGRULE-UHFFFAOYSA-N 1 0 258.365 1.536 50 30 CDEARO Cc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1 ZINC000001780368 367262300 /nfs/dbraw/zinc/26/23/00/367262300.db2.gz ALMRHMGALLGONV-UHFFFAOYSA-O 1 0 255.297 1.264 50 30 CDEARO Cc1c[nH+]c(C)n1CCNC(=O)c1ccc(C#N)cc1 ZINC000575555416 369132337 /nfs/dbraw/zinc/13/23/37/369132337.db2.gz MLKQNTPEMZGEAH-UHFFFAOYSA-N 1 0 268.320 1.802 50 30 CDEARO C[C@@H](C(=O)c1ccccc1)[n+]1cccc(C(N)=O)c1 ZINC000001829939 169758718 /nfs/dbraw/zinc/75/87/18/169758718.db2.gz APPNYHDZWMOCNO-NSHDSACASA-O 1 0 255.297 1.517 50 30 CDEARO N#Cc1c[nH]c(C(=O)NC[C@H]2CC[N@@H+](C3CCCC3)C2)c1 ZINC000534658699 328341470 /nfs/dbraw/zinc/34/14/70/328341470.db2.gz LCKOJNJKXLVGRS-GFCCVEGCSA-N 1 0 286.379 1.881 50 30 CDEARO CN1CCC(CNc2cc(C#N)ccn2)([NH+](C)C)CC1 ZINC000670449215 483006703 /nfs/dbraw/zinc/00/67/03/483006703.db2.gz XPNGIIOOJWPLIS-UHFFFAOYSA-N 1 0 273.384 1.391 50 30 CDEARO Cn1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]cn3)C2)cc1C#N ZINC000670454120 483024702 /nfs/dbraw/zinc/02/47/02/483024702.db2.gz NBLKRBJWSCDHBT-ZDUSSCGKSA-N 1 0 297.362 1.772 50 30 CDEARO COCC1([N@H+](C)Cc2cc(C#CCO)cs2)CC1 ZINC000706385263 697839211 /nfs/dbraw/zinc/83/92/11/697839211.db2.gz LYOUGXMLNJKQIU-UHFFFAOYSA-N 1 0 265.378 1.703 50 30 CDEARO [NH2+]=C(NCC1(c2c(F)cccc2F)CC1)N1CCOCC1 ZINC000097230479 698377984 /nfs/dbraw/zinc/37/79/84/698377984.db2.gz UTTFUULUXAJKDA-UHFFFAOYSA-N 1 0 295.333 1.643 50 30 CDEARO C/[NH+]=C(\SC)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000396697167 704827050 /nfs/dbraw/zinc/82/70/50/704827050.db2.gz PPQBDFXUHCNOQC-RAXLEYEMSA-N 1 0 273.402 1.888 50 30 CDEARO C#CCNC(=[NH+]CC)N(C)Cc1ccc(OC)cc1OC ZINC000095959587 850484897 /nfs/dbraw/zinc/48/48/97/850484897.db2.gz QHBPLNKNRSRFAW-UHFFFAOYSA-N 1 0 289.379 1.734 50 30 CDEARO CCC#CC[N@H+](C)C[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000822523070 925627255 /nfs/dbraw/zinc/62/72/55/925627255.db2.gz VPCQGOQKHDUUCT-CYBMUJFWSA-N 1 0 250.386 1.979 50 30 CDEARO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@@]2(CCOC2)C1 ZINC000107361371 398140668 /nfs/dbraw/zinc/14/06/68/398140668.db2.gz GVWLRWIQGHGGOX-DZGCQCFKSA-N 1 0 279.384 1.107 50 30 CDEARO CN(C)C(=[NH2+])NCCCc1ccnc(C(C)(C)C)n1 ZINC000097371825 342220153 /nfs/dbraw/zinc/22/01/53/342220153.db2.gz PHBXMUNURITDST-UHFFFAOYSA-N 1 0 263.389 1.583 50 30 CDEARO CN(C(=[NH2+])NC1CN(C(=O)OC(C)(C)C)C1)C1CC1 ZINC000181482456 362280934 /nfs/dbraw/zinc/28/09/34/362280934.db2.gz BMCSHOCHYPOGGU-UHFFFAOYSA-N 1 0 268.361 1.015 50 30 CDEARO C[C@@H]1C[N@H+](Cc2ccc(C#CCO)cc2)CC[C@]1(C)O ZINC000091781849 180253463 /nfs/dbraw/zinc/25/34/63/180253463.db2.gz ILDJFUBEFKYFKZ-PBHICJAKSA-N 1 0 273.376 1.623 50 30 CDEARO N#CC1=C2CC[N@H+](Cc3ccccc3)CC2C(=O)NC1=O ZINC000008740135 283081837 /nfs/dbraw/zinc/08/18/37/283081837.db2.gz DANKXIMLBSJVSJ-UHFFFAOYSA-N 1 0 281.315 1.923 50 30 biogenic CDEARO CCNC(NCCOc1ccc(C#N)cc1)=[NH+]CC ZINC000195530948 363456581 /nfs/dbraw/zinc/45/65/81/363456581.db2.gz WNIKKMKVYAWSIN-UHFFFAOYSA-N 1 0 260.341 1.512 50 30 CDEARO COc1ccc(C(=O)ON=C2CC[NH+](C)CC2)cc1 ZINC000000190288 355894542 /nfs/dbraw/zinc/89/45/42/355894542.db2.gz NQSOCQKQJZQLKD-UHFFFAOYSA-N 1 0 262.309 1.934 50 30 CDEARO C=CCn1nc(C(=O)NCc2ccccc2)c2c1CC[NH2+]C2 ZINC000299796422 357156698 /nfs/dbraw/zinc/15/66/98/357156698.db2.gz NDUVUGBUYUYNMR-UHFFFAOYSA-N 1 0 296.374 1.645 50 30 CDEARO NC(=[NH2+])NN=Cc1ccc(I)cc1 ZINC000033362269 283262031 /nfs/dbraw/zinc/26/20/31/283262031.db2.gz JLMXBFIFMDQPIG-XGICHPGQSA-N 1 0 288.092 1.108 50 30 CDEARO C=CCC[C@@H](O)CN1CC[NH+](CC2CCOCC2)CC1 ZINC000097228046 358043400 /nfs/dbraw/zinc/04/34/00/358043400.db2.gz JJSSNCSWOGBYBG-MRXNPFEDSA-N 1 0 282.428 1.358 50 30 CDEARO N#Cc1nc(-c2cccs2)oc1N1CC[NH2+]CC1 ZINC000170623839 364446494 /nfs/dbraw/zinc/44/64/94/364446494.db2.gz NOXUXPFJYHKHAI-UHFFFAOYSA-N 1 0 260.322 1.684 50 30 CDEARO C[C@H](CN1CCCC1=O)[NH2+]Cc1cccc(C#N)c1 ZINC000037782332 371321284 /nfs/dbraw/zinc/32/12/84/371321284.db2.gz ZRXDXQHLMOGFSU-GFCCVEGCSA-N 1 0 257.337 1.659 50 30 CDEARO C#CC[NH2+]CC(=O)NCCc1cccc(Cl)c1 ZINC000065373212 378508196 /nfs/dbraw/zinc/50/81/96/378508196.db2.gz UNPOOKCAILKLTP-UHFFFAOYSA-N 1 0 250.729 1.222 50 30 CDEARO C=CCn1c(SCC[C@@H]2CCC[N@H+]2C)n[nH]c1=O ZINC000095975942 256870168 /nfs/dbraw/zinc/87/01/68/256870168.db2.gz VWEDKRTYCZWCLX-JTQLQIEISA-N 1 0 268.386 1.334 50 30 CDEARO CC(C)c1ccc(C#N)c(NC[C@H]2CN(C)CCO2)n1 ZINC000534578951 393099002 /nfs/dbraw/zinc/09/90/02/393099002.db2.gz LWQUCDIOMZPULV-ZDUSSCGKSA-N 1 0 274.368 1.819 50 30 CDEARO CC(C)(C#N)CCC[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000097103563 397966454 /nfs/dbraw/zinc/96/64/54/397966454.db2.gz CRQPRFFRBMVBGN-VXGBXAGGSA-N 1 0 251.374 1.950 50 30 CDEARO C=CCN1C(=S)N=NC1CC[NH+]1CCCCC1 ZINC000020268374 171124372 /nfs/dbraw/zinc/12/43/72/171124372.db2.gz PURQARDDFGQWEB-UHFFFAOYSA-N 1 0 252.387 1.781 50 30 CDEARO CCC(CC)(C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1C ZINC000095432068 282075943 /nfs/dbraw/zinc/07/59/43/282075943.db2.gz ABVJOSBGBKJWAO-UHFFFAOYSA-N 1 0 295.408 1.663 50 30 CDEARO C=CCC[C@H](O)C[N@@H+]1CCCN(c2nccs2)CC1 ZINC000096473577 527489473 /nfs/dbraw/zinc/48/94/73/527489473.db2.gz WSSIMGVUDRCUFZ-ZDUSSCGKSA-N 1 0 281.425 1.982 50 30 CDEARO CC[NH+]=C(NCCc1ccn(C(C)C)n1)N[C@@H]1C[C@@H]1C ZINC000095405827 705344019 /nfs/dbraw/zinc/34/40/19/705344019.db2.gz IWYNHOSUYXUPEF-GXTWGEPZSA-N 1 0 277.416 1.970 50 30 CDEARO Cc1c([NH+]=CN(C)C)c(=O)n(-c2ccccc2)n1C ZINC000254386531 705492881 /nfs/dbraw/zinc/49/28/81/705492881.db2.gz JKSJGGNPYRSDHF-UHFFFAOYSA-N 1 0 258.325 1.706 50 30 CDEARO CN(Cc1cc(C#CCO)cs1)C[C@H]1CCC[N@@H+]1C ZINC000092665393 705539898 /nfs/dbraw/zinc/53/98/98/705539898.db2.gz VVELZWWTTMUHLA-CQSZACIVSA-N 1 0 278.421 1.618 50 30 CDEARO C=CC[NH+]=C(NCc1nncn1CC)NCc1ccccc1 ZINC000095350505 711795381 /nfs/dbraw/zinc/79/53/81/711795381.db2.gz RQYHCMWUZOLHEH-UHFFFAOYSA-N 1 0 298.394 1.719 50 30 CDEARO COCC[N@@H+]1CC[C@H](CN(C)Cc2cc(C#N)n(C)c2)C1 ZINC000824412465 925820145 /nfs/dbraw/zinc/82/01/45/925820145.db2.gz VAOFMADVBNKHOS-CQSZACIVSA-N 1 0 290.411 1.297 50 30 CDEARO CN(Cc1ccc(C#CCO)cc1)C[C@@H]1CCCC[N@@H+]1C ZINC001506403353 975150521 /nfs/dbraw/zinc/15/05/21/975150521.db2.gz NZNCGWTYBTXIGV-SFHVURJKSA-N 1 0 286.419 1.947 50 30 CDEARO N#C[C@H]1CCC[C@H]([NH2+]CCS(=O)(=O)NCC2CCC2)C1 ZINC000192987632 342469564 /nfs/dbraw/zinc/46/95/64/342469564.db2.gz UPLGITQIKPJLEM-KBPBESRZSA-N 1 0 299.440 1.378 50 30 CDEARO CN(C)C(=[NH+]Cc1ccccc1CS(C)(=O)=O)N(C)C ZINC000097012181 185151517 /nfs/dbraw/zinc/15/15/17/185151517.db2.gz KFEVTCCGMRCNNP-UHFFFAOYSA-N 1 0 297.424 1.210 50 30 CDEARO C=CCC[C@H](O)C[NH+]1CCC(N2CCCC2=O)CC1 ZINC000097015256 185152311 /nfs/dbraw/zinc/15/23/11/185152311.db2.gz HJCVKHNNPSGNFX-AWEZNQCLSA-N 1 0 266.385 1.400 50 30 CDEARO [NH2+]=C1C=C(C2=CS/C(=C3\C=CNN3)N2)C=CC1=O ZINC000211601571 345666062 /nfs/dbraw/zinc/66/60/62/345666062.db2.gz QWXHOUNGDIZNIP-GAECQFIQSA-N 1 0 258.306 1.040 50 30 CDEARO [NH2+]=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCOCC1 ZINC000095983257 362643557 /nfs/dbraw/zinc/64/35/57/362643557.db2.gz LFKBMRBYOHPHHI-UHFFFAOYSA-N 1 0 291.370 1.795 50 30 CDEARO Cc1c(C[NH2+]C[C@@H]2CN(C3CC3)CCO2)cc(C#N)n1C ZINC000106380316 186112307 /nfs/dbraw/zinc/11/23/07/186112307.db2.gz AUWYKGLHQZNBGV-MRXNPFEDSA-N 1 0 288.395 1.158 50 30 CDEARO C=CC[N@H+]1CC[C@H](CNc2ncc(C)c(N(C)C)n2)C1 ZINC000065409687 363119614 /nfs/dbraw/zinc/11/96/14/363119614.db2.gz MKXCMCQMJBAQAH-CYBMUJFWSA-N 1 0 275.400 1.771 50 30 CDEARO Cc1ccc(C(=O)[C@@H](C)[n+]2cccc(C(N)=O)c2)cc1 ZINC000002913279 356113484 /nfs/dbraw/zinc/11/34/84/356113484.db2.gz HIRIGDWTKJSIJV-GFCCVEGCSA-O 1 0 269.324 1.825 50 30 CDEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2F)n1 ZINC000018057637 356466753 /nfs/dbraw/zinc/46/67/53/356466753.db2.gz VMQSTBHKLHMKAV-UHFFFAOYSA-N 1 0 279.250 1.415 50 30 CDEARO C=CCc1cccc(OC)c1OCCOCC[NH2+]CCO ZINC000003000872 359544878 /nfs/dbraw/zinc/54/48/78/359544878.db2.gz YBCSWGLHWPIISY-UHFFFAOYSA-N 1 0 295.379 1.401 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccccc1F ZINC000036096259 360911233 /nfs/dbraw/zinc/91/12/33/360911233.db2.gz DPVLLWIUMZUVCQ-OAHLLOKOSA-N 1 0 295.354 1.285 50 30 CDEARO COc1cc(C)ccc1OCC#CCN1CC[NH+](C)CC1 ZINC000023116705 364588752 /nfs/dbraw/zinc/58/87/52/364588752.db2.gz VNICOEFMBWVHMH-UHFFFAOYSA-N 1 0 288.391 1.633 50 30 CDEARO N#Cc1cccc(OCC[NH2+]C2(C(N)=O)CCCCC2)c1 ZINC000089780711 366931797 /nfs/dbraw/zinc/93/17/97/366931797.db2.gz XLBIILKMYMAJSM-UHFFFAOYSA-N 1 0 287.363 1.715 50 30 CDEARO C[N@@H+]1CCC2(C1)CCN(c1cccc(C#N)n1)CC2 ZINC000065371799 374266432 /nfs/dbraw/zinc/26/64/32/374266432.db2.gz SEYFGVCTCRIYCZ-UHFFFAOYSA-N 1 0 256.353 1.875 50 30 CDEARO CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1[NH+](C)C ZINC000089948340 541983041 /nfs/dbraw/zinc/98/30/41/541983041.db2.gz VGTOQZODRUWDMY-QWHCGFSZSA-N 1 0 263.385 1.869 50 30 CDEARO CC(=O)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005613442 260018755 /nfs/dbraw/zinc/01/87/55/260018755.db2.gz SMMIVJIMHBXSPE-UHFFFAOYSA-N 1 0 285.279 1.968 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccsc1 ZINC000036099289 391898526 /nfs/dbraw/zinc/89/85/26/391898526.db2.gz JKWDUSXQRFVZFW-CQSZACIVSA-N 1 0 283.393 1.207 50 30 CDEARO Cc1cc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)nc(C)c1C#N ZINC000095358766 393146304 /nfs/dbraw/zinc/14/63/04/393146304.db2.gz BXGNBQHZLDXOMR-KGLIPLIRSA-N 1 0 256.353 1.744 50 30 CDEARO C[C@@H]1C[N@@H+](C2CCN(c3ccc(C#N)nc3)CC2)CCO1 ZINC000091453835 135070644 /nfs/dbraw/zinc/07/06/44/135070644.db2.gz OJWCJXJQORDVBO-CYBMUJFWSA-N 1 0 286.379 1.643 50 30 CDEARO CN1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1ccccc1 ZINC000004961983 170045596 /nfs/dbraw/zinc/04/55/96/170045596.db2.gz UIFQCKYPHDRTAU-HNNXBMFYSA-O 1 0 282.323 1.126 50 30 CDEARO C[C@H](C[NH+]1CCCCC1)NS(=O)(=O)CC1(C#N)CC1 ZINC000188215351 327747191 /nfs/dbraw/zinc/74/71/91/327747191.db2.gz RYSNUZBUAVOECL-GFCCVEGCSA-N 1 0 285.413 1.084 50 30 CDEARO N#C[C@H]1CC[C@@H]([NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)C1 ZINC000293274056 328274847 /nfs/dbraw/zinc/27/48/47/328274847.db2.gz YAPHIPUJEZKMLA-XJKSGUPXSA-N 1 0 298.390 1.600 50 30 CDEARO COCC[NH+]1CCC(CN(C)c2cccc(C#N)n2)CC1 ZINC000670450022 483011459 /nfs/dbraw/zinc/01/14/59/483011459.db2.gz RNVIFVAPIJDUEE-UHFFFAOYSA-N 1 0 288.395 1.748 50 30 CDEARO C=CCn1c(SCCO)nnc1C1CC[NH2+]CC1 ZINC000426435040 527339646 /nfs/dbraw/zinc/33/96/46/527339646.db2.gz WGFLTKUEKCPNOZ-UHFFFAOYSA-N 1 0 268.386 1.016 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2ccon2)C1 ZINC000822523085 925627422 /nfs/dbraw/zinc/62/74/22/925627422.db2.gz YDYGBYWIYHWPQC-ZDUSSCGKSA-N 1 0 275.352 1.530 50 30 CDEARO CNC(=[NH2+])Nc1cccc(NC(=O)OCCOC)c1 ZINC000095959972 935000765 /nfs/dbraw/zinc/00/07/65/935000765.db2.gz UGWDQDNFOJJXMA-UHFFFAOYSA-N 1 0 266.301 1.238 50 30 CDEARO C[C@H](CCN(C)c1nccnc1C#N)[NH+]1CCCC1 ZINC001506412969 975154630 /nfs/dbraw/zinc/15/46/30/975154630.db2.gz GJXCQQKWZQRLNI-GFCCVEGCSA-N 1 0 259.357 1.659 50 30 CDEARO C[NH+](C)Cc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 ZINC000096449657 230375432 /nfs/dbraw/zinc/37/54/32/230375432.db2.gz VTDBICRWWBOXLT-CQSZACIVSA-N 1 0 273.336 1.113 50 30 CDEARO CC(=O)N1CC[C@@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@@H](C)C1 ZINC000089536563 179812860 /nfs/dbraw/zinc/81/28/60/179812860.db2.gz YRLVAHFKAVQHIP-MEDUHNTESA-N 1 0 288.395 1.552 50 30 CDEARO CCC[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H]1[NH3+] ZINC000091625380 180209655 /nfs/dbraw/zinc/20/96/55/180209655.db2.gz IMPMOANMADNOEK-KBPBESRZSA-N 1 0 257.337 1.758 50 30 CDEARO N#Cc1c[nH]c(C(=O)NCCC[NH2+]C2CCCCC2)c1 ZINC000084056949 357433296 /nfs/dbraw/zinc/43/32/96/357433296.db2.gz LCUDCHYGFCBNQD-UHFFFAOYSA-N 1 0 274.368 1.929 50 30 CDEARO CCCC[C@@H](C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1C ZINC000095432155 357516522 /nfs/dbraw/zinc/51/65/22/357516522.db2.gz HPEDLMNEQWFWKV-ZDUSSCGKSA-N 1 0 295.408 1.663 50 30 CDEARO C=C[C@H](C)[C@H](NC(=O)c1ccn2c[nH+]cc2c1)C(=O)OC ZINC000095459600 358903164 /nfs/dbraw/zinc/90/31/64/358903164.db2.gz DFEPIHCNORDRDP-GWCFXTLKSA-N 1 0 287.319 1.428 50 30 CDEARO COc1ccc2c(c1)c(C#N)c1n2CC[NH+]=C1N(C)C ZINC000004981586 360019119 /nfs/dbraw/zinc/01/91/19/360019119.db2.gz YXWVNLUUXXKXHA-UHFFFAOYSA-N 1 0 268.320 1.843 50 30 CDEARO C=CCn1c([O-])c(C[NH+]2CCCCC2)c(C)c(C#N)c1=O ZINC000019858189 364082479 /nfs/dbraw/zinc/08/24/79/364082479.db2.gz GOEPJSIMTAAAGV-UHFFFAOYSA-N 1 0 287.363 1.906 50 30 CDEARO CC[N@@H+]1CC[C@H]2[C@H](C1)OCCN2C(=O)C1(C#N)CCCC1 ZINC000253416463 373726477 /nfs/dbraw/zinc/72/64/77/373726477.db2.gz DFMBJPHZHZISDC-KBPBESRZSA-N 1 0 291.395 1.392 50 30 CDEARO CC[N+](CC)(CC#CCO)CC#Cc1ccccc1 ZINC000001792724 375500942 /nfs/dbraw/zinc/50/09/42/375500942.db2.gz IPWVWWFXZCZTNH-UHFFFAOYSA-N 1 0 256.369 1.890 50 30 CDEARO CC[C@](C)(O)CNC(N[C@H](C)[C@H]1CCCO1)=[NH+]C1CC1 ZINC000241774097 376019874 /nfs/dbraw/zinc/01/98/74/376019874.db2.gz RNAQSFCIHVBHEN-KYOSRNDESA-N 1 0 283.416 1.413 50 30 CDEARO CC(C)(O)CC[NH+]1CCN(c2ccc(C#N)cc2)CC1 ZINC000244708069 377792647 /nfs/dbraw/zinc/79/26/47/377792647.db2.gz KMZUOKAQWDYRCD-UHFFFAOYSA-N 1 0 273.380 1.841 50 30 CDEARO C=CCC[C@@H](O)C[N@H+]1CCN(C(C)=O)CC1(C)C ZINC000096492508 390527301 /nfs/dbraw/zinc/52/73/01/390527301.db2.gz KKNDNPGVIFJISK-CYBMUJFWSA-N 1 0 254.374 1.256 50 30 CDEARO CCO[C@@H]1C[C@H]([NH+]=C(N(C)C)N(C)C)C12CCOCC2 ZINC000184644379 286337702 /nfs/dbraw/zinc/33/77/02/286337702.db2.gz WKKMMQMWKCYNDF-QWHCGFSZSA-N 1 0 283.416 1.440 50 30 CDEARO OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1 ZINC000001898717 169762551 /nfs/dbraw/zinc/76/25/51/169762551.db2.gz UXKHGVFRJSXFKJ-UHFFFAOYSA-N 1 0 254.353 1.644 50 30 CDEARO NC(=[NH2+])NN=Cc1ccccc1OCc1ccccc1 ZINC000005102070 170066434 /nfs/dbraw/zinc/06/64/34/170066434.db2.gz HNCAEHFZFMLIPM-VCHYOVAHSA-N 1 0 268.320 1.873 50 30 CDEARO Cn1cc[n+](CC(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000005888317 170150241 /nfs/dbraw/zinc/15/02/41/170150241.db2.gz DVGDHCUVGKSUBH-UHFFFAOYSA-O 1 0 284.261 1.970 50 30 CDEARO C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000020204305 171069433 /nfs/dbraw/zinc/06/94/33/171069433.db2.gz HKTKAVUHCSYJSL-INIZCTEOSA-N 1 0 258.365 1.037 50 30 CDEARO C=CCOc1ccccc1OCCN1CCOCC1 ZINC000020653462 171268686 /nfs/dbraw/zinc/26/86/86/171268686.db2.gz RZJYFPAOGMDAQO-UHFFFAOYSA-N 1 0 263.337 1.962 50 30 CDEARO C#CC[NH+](CC1(O)CCCC1)CC1(O)CCCC1 ZINC000095397234 276781955 /nfs/dbraw/zinc/78/19/55/276781955.db2.gz TZXGHARNWLUREC-UHFFFAOYSA-N 1 0 251.370 1.532 50 30 CDEARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2 ZINC000670455444 483028160 /nfs/dbraw/zinc/02/81/60/483028160.db2.gz RCPHADNQCNSENU-AAEUAGOBSA-N 1 0 272.352 1.443 50 30 CDEARO C[N@@H+](Cc1c[nH]c(C#N)c1)C[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000670468786 483062265 /nfs/dbraw/zinc/06/22/65/483062265.db2.gz BXODWSXKPUBEDG-ZDUSSCGKSA-N 1 0 288.395 1.965 50 30 CDEARO Cc1c(C[NH2+]CCNC(=O)OC(C)(C)C)cc(C#N)n1C ZINC000083454351 483172069 /nfs/dbraw/zinc/17/20/69/483172069.db2.gz NEPZMZKTZWWRJC-UHFFFAOYSA-N 1 0 292.383 1.820 50 30 CDEARO Cc1cc(C#N)c(NC[C@H]2C[N@@H+](C)CCN2C)nc1C ZINC000826767273 925920595 /nfs/dbraw/zinc/92/05/95/925920595.db2.gz HMHWJLHDXUBQOT-AWEZNQCLSA-N 1 0 273.384 1.228 50 30 CDEARO N#CCC[C@H](C#N)C[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000106785480 349489762 /nfs/dbraw/zinc/48/97/62/349489762.db2.gz CUNKBMUQVMISMX-ZIAGYGMSSA-N 1 0 284.367 1.479 50 30 CDEARO COc1ccc(C[C@@H](C)CNC(=[NH2+])N2CCOCC2)cc1 ZINC000095976100 185051169 /nfs/dbraw/zinc/05/11/69/185051169.db2.gz BLHZQQRIQHKWPP-CYBMUJFWSA-N 1 0 291.395 1.521 50 30 CDEARO [NH2+]=C(NCCOCC(F)(F)F)N1CCCCCC1 ZINC000097228078 342204917 /nfs/dbraw/zinc/20/49/17/342204917.db2.gz SYBIBOQMBWCGLU-UHFFFAOYSA-N 1 0 267.295 1.756 50 30 CDEARO C[NH+]=C(NCCc1ccco1)N1CC[C@@H]2OCCC[C@H]2C1 ZINC000097377832 342220338 /nfs/dbraw/zinc/22/03/38/342220338.db2.gz WFOHIZDVWHIXSK-ZFWWWQNUSA-N 1 0 291.395 1.898 50 30 CDEARO [NH2+]=C(NCCOC1CCCCCC1)N1CCOCC1 ZINC000252500231 342383739 /nfs/dbraw/zinc/38/37/39/342383739.db2.gz SPUYASSADNTFNX-UHFFFAOYSA-N 1 0 269.389 1.373 50 30 CDEARO C[NH+]=C(NC[C@H](c1ccco1)N1CCCC1)NC(C)C ZINC000089869709 362321845 /nfs/dbraw/zinc/32/18/45/362321845.db2.gz DEMCOCNDESJHGE-CYBMUJFWSA-N 1 0 278.400 1.990 50 30 CDEARO C[C@@H](O)C[N@@H+]1CCN(c2ccc(C#N)cc2)[C@@H](C)C1 ZINC000192802143 362691377 /nfs/dbraw/zinc/69/13/77/362691377.db2.gz GBIGFIJIPXXAKB-QWHCGFSZSA-N 1 0 259.353 1.450 50 30 CDEARO C=C(C)C[N@H+]1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000257366364 346766290 /nfs/dbraw/zinc/76/62/90/346766290.db2.gz UTVHJMIUHNLQFY-UKRRQHHQSA-N 1 0 265.401 1.047 50 30 CDEARO [NH2+]=C1NC(Nc2cccc(F)c2)=NC2(CCCCC2)N1 ZINC000000203736 355896520 /nfs/dbraw/zinc/89/65/20/355896520.db2.gz KWBDGZKWWSOTIF-UHFFFAOYSA-N 1 0 275.331 1.981 50 30 CDEARO C=CCN[P+](NCC=C)(NCC=C)NCC=C ZINC000004530242 356388809 /nfs/dbraw/zinc/38/88/09/356388809.db2.gz HXHLAMNTTBGTSO-UHFFFAOYSA-N 1 0 255.326 1.766 50 30 CDEARO C[C@@H]1C[N@H+](C)CCN1C(=O)/C=C\c1cccc(C#N)c1 ZINC000098055821 358341372 /nfs/dbraw/zinc/34/13/72/358341372.db2.gz ZZLHFBIIOKTYAP-FMFIFOJESA-N 1 0 269.348 1.734 50 30 CDEARO C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000008178085 359100751 /nfs/dbraw/zinc/10/07/51/359100751.db2.gz MDICUXKPVNQYRS-UHFFFAOYSA-N 1 0 260.297 1.608 50 30 CDEARO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1c1ccccc1 ZINC000014083245 361377633 /nfs/dbraw/zinc/37/76/33/361377633.db2.gz PQBPUXLWEHWCGC-AWEZNQCLSA-N 1 0 287.363 1.835 50 30 CDEARO CCC([NH3+])(CC)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000130051115 370713138 /nfs/dbraw/zinc/71/31/38/370713138.db2.gz JQYSYAHSSVSRRA-UHFFFAOYSA-N 1 0 281.381 1.354 50 30 CDEARO C[C@@H](C(=O)Nc1cccc(Cl)c1)[N+]12CCN(CC1)CC2 ZINC000005267218 170081311 /nfs/dbraw/zinc/08/13/11/170081311.db2.gz ALXWWMARLUAIPK-LBPRGKRZSA-O 1 0 294.806 1.813 50 30 CDEARO C[NH+](C)CCCNC(=O)COc1ccc(C#N)cc1 ZINC000019432604 170798209 /nfs/dbraw/zinc/79/82/09/170798209.db2.gz CZFRKLBCDVLMTR-UHFFFAOYSA-N 1 0 261.325 1.005 50 30 CDEARO Brc1c(NC2=[NH+]CCN2)ccc2nccnc21 ZINC000021303210 171301592 /nfs/dbraw/zinc/30/15/92/171301592.db2.gz XYLJNLCSTIOKRM-UHFFFAOYSA-N 1 0 292.140 1.573 50 30 fda CDEARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)N2CCC(C)(C#N)CC2)C1 ZINC000670466644 483057145 /nfs/dbraw/zinc/05/71/45/483057145.db2.gz MJGDIDOKRGPCBR-AWEZNQCLSA-N 1 0 293.411 1.638 50 30 CDEARO C=CCn1cc(C[N@@H+]2C[C@@H]3COCC[C@]3(CO)C2)c(C)n1 ZINC001772703932 1159440017 /nfs/dbraw/zinc/44/00/17/1159440017.db2.gz OALPKRHHJLJYFU-HZPDHXFCSA-N 1 0 291.395 1.208 50 30 CDEARO C[N@H+](Cc1ccccc1C#N)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1 ZINC001704338462 1177694941 /nfs/dbraw/zinc/69/49/41/1177694941.db2.gz BMRZTIFBOULHAB-OWCLPIDISA-N 1 0 283.375 1.905 50 30 CDEARO C[N@H+](CCC(N)=O)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000823708500 925722904 /nfs/dbraw/zinc/72/29/04/925722904.db2.gz BUFYWWNDCUZFTG-UHFFFAOYSA-N 1 0 274.364 1.116 50 30 CDEARO C#CC[C@@H](CO)[NH2+]Cc1c(C)nc2sc(C)cn12 ZINC000585118407 930979741 /nfs/dbraw/zinc/97/97/41/930979741.db2.gz NBHQWFDPHGQLGG-NSHDSACASA-N 1 0 263.366 1.486 50 30 CDEARO C=CCC[C@@H](O)C[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1 ZINC000095995346 185060060 /nfs/dbraw/zinc/06/00/60/185060060.db2.gz QCOKWFIBDAPMRV-DLBZAZTESA-N 1 0 295.471 1.415 50 30 CDEARO CCN(CC)C(=[NH2+])NCCc1nc(C(C)C)no1 ZINC000241923312 361754409 /nfs/dbraw/zinc/75/44/09/361754409.db2.gz UEXWWZNYRMRIJN-UHFFFAOYSA-N 1 0 253.350 1.392 50 30 CDEARO C[C@@H]1[C@H](NC(=[NH2+])N2CCOCC2)C[C@@H]1c1ccccc1 ZINC000195540398 342626650 /nfs/dbraw/zinc/62/66/50/342626650.db2.gz XVNHBOJDWQVQAZ-AEGPPILISA-N 1 0 273.380 1.826 50 30 CDEARO C=CCC[C@H](C)[NH2+][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000195561737 342628519 /nfs/dbraw/zinc/62/85/19/342628519.db2.gz GMZXFUCCILMABE-AAEUAGOBSA-N 1 0 262.357 1.470 50 30 CDEARO CN(C)C(=[NH+]Cc1cc(F)cc2c1OCOC2)N(C)C ZINC000252493614 342382393 /nfs/dbraw/zinc/38/23/93/342382393.db2.gz NEGKJBUODDNEPU-UHFFFAOYSA-N 1 0 281.331 1.671 50 30 CDEARO CN(C)/C=[NH+]/c1ccn(Cc2ccccc2)c(=O)c1C#N ZINC000000208480 356812543 /nfs/dbraw/zinc/81/25/43/356812543.db2.gz GGUXGOUVNNNJCZ-LDADJPATSA-N 1 0 280.331 1.990 50 30 CDEARO [NH2+]=C1NC(Nc2ccc(F)cc2F)=NC2(CCCC2)N1 ZINC000000203769 356812612 /nfs/dbraw/zinc/81/26/12/356812612.db2.gz DGJSVNWSFPHKPS-UHFFFAOYSA-N 1 0 279.294 1.730 50 30 CDEARO NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000017252518 364008700 /nfs/dbraw/zinc/00/87/00/364008700.db2.gz DYMVBEYQTHEBLO-UHFFFAOYSA-O 1 0 276.747 1.528 50 30 CDEARO C=C(C)[C@](C)(C#CCN1CCOCC1)OC(C)=O ZINC000019830982 364082458 /nfs/dbraw/zinc/08/24/58/364082458.db2.gz RULAASZXJNRMQJ-AWEZNQCLSA-N 1 0 251.326 1.220 50 30 CDEARO Cn1c[n+](N=Cc2ccc(Br)cc2)cn1 ZINC000000124285 364091484 /nfs/dbraw/zinc/09/14/84/364091484.db2.gz LYGBEYCZMCKIGB-WUXMJOGZSA-N 1 0 266.122 1.352 50 30 CDEARO CCNC(NCC[S@@](=O)Cc1ccccc1)=[NH+]CC ZINC000252481541 367566164 /nfs/dbraw/zinc/56/61/64/367566164.db2.gz CNRYBOAOGGFSRZ-LJQANCHMSA-N 1 0 281.425 1.510 50 30 CDEARO Cc1cc(Nc2cnn(CCO)c2)c(C#N)c(C)n1 ZINC000095430786 374932369 /nfs/dbraw/zinc/93/23/69/374932369.db2.gz JGTXFRXGXUYOKB-UHFFFAOYSA-N 1 0 257.297 1.503 50 30 CDEARO N#Cc1cc(C#N)c(SCC[NH+]2CCCCC2)nc1N ZINC000039398406 377508186 /nfs/dbraw/zinc/50/81/86/377508186.db2.gz OVIBWFNVUQAVJE-UHFFFAOYSA-N 1 0 287.392 1.985 50 30 CDEARO C=CCNC(=S)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000007637205 170294932 /nfs/dbraw/zinc/29/49/32/170294932.db2.gz SIHSPPQAIMLAMD-ZDUSSCGKSA-N 1 0 263.410 1.939 50 30 CDEARO CC1(C)Cc2c(C#N)c(NC(=O)NCC[NH3+])sc2CO1 ZINC000006669446 275871140 /nfs/dbraw/zinc/87/11/40/275871140.db2.gz BRPURLGFJZRZPZ-UHFFFAOYSA-N 1 0 294.380 1.551 50 30 CDEARO Cc1cc(C)c(C#N)c(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000670466603 483056615 /nfs/dbraw/zinc/05/66/15/483056615.db2.gz IKLXABPLSOQSQI-GJZGRUSLSA-N 1 0 286.379 1.215 50 30 CDEARO C=C(Cl)CN1CCC[N@@H+](C2CCOCC2)CC1 ZINC000098012668 545574683 /nfs/dbraw/zinc/57/46/83/545574683.db2.gz XGFHDUQYKUTXGT-UHFFFAOYSA-N 1 0 258.793 1.926 50 30 CDEARO CC[NH+]=C(NCc1ccn(C(C)C)n1)N[C@@H]1C[C@@H]1C ZINC000095405811 677771512 /nfs/dbraw/zinc/77/15/12/677771512.db2.gz QMCBUIMHKUXICN-WCQYABFASA-N 1 0 263.389 1.928 50 30 CDEARO [NH2+]=C(NC[C@H]1CCc2ccccc21)N1CCOCC1 ZINC000178574290 678038275 /nfs/dbraw/zinc/03/82/75/678038275.db2.gz VFZPMHFLRRRVQN-CYBMUJFWSA-N 1 0 259.353 1.363 50 30 CDEARO C=CCNC(NCc1ncc(C)c(OC)c1C)=[NH+]C ZINC000095350540 679580880 /nfs/dbraw/zinc/58/08/80/679580880.db2.gz IJXYYGOBJGGRNN-UHFFFAOYSA-N 1 0 262.357 1.558 50 30 CDEARO C=CCN(CCCn1cccc1)[C@H]1CCS(=O)(=O)C1 ZINC001529197856 969011660 /nfs/dbraw/zinc/01/16/60/969011660.db2.gz XZFAFIXNSMPWRE-AWEZNQCLSA-N 1 0 282.409 1.553 50 30 CDEARO [NH2+]=C(NCC1(O)CCC1)Nc1ccc2c(c1)CCC2 ZINC000095964061 185045050 /nfs/dbraw/zinc/04/50/50/185045050.db2.gz PAGPOUXJDSEVQX-UHFFFAOYSA-N 1 0 259.353 1.817 50 30 CDEARO CCNC(NC[C@H]1COC2(CCCC2)O1)=[NH+]CC ZINC000097230609 185569223 /nfs/dbraw/zinc/56/92/23/185569223.db2.gz DUNJAHJNUWRNES-NSHDSACASA-N 1 0 255.362 1.247 50 30 CDEARO COCC[NH+]1CCC(CNc2nccnc2C#N)CC1 ZINC000089414499 179784533 /nfs/dbraw/zinc/78/45/33/179784533.db2.gz QDQLWVBWBQWOMD-UHFFFAOYSA-N 1 0 275.356 1.119 50 30 CDEARO C=CCn1cc(C[N@H+]2CCC[C@@](CO)(CCOC)C2)cn1 ZINC000091845933 180269990 /nfs/dbraw/zinc/26/99/90/180269990.db2.gz UFBITRDXQHQLAR-MRXNPFEDSA-N 1 0 293.411 1.680 50 30 CDEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cnc(COC)nc2)C1 ZINC000091986155 180298835 /nfs/dbraw/zinc/29/88/35/180298835.db2.gz AOSJKTATJWYOQO-INIZCTEOSA-N 1 0 291.395 1.774 50 30 CDEARO [NH2+]=C(NCCc1c[nH]c2ccccc12)Nc1ncccn1 ZINC000020102293 356525775 /nfs/dbraw/zinc/52/57/75/356525775.db2.gz RWEYERKZCOOCCP-UHFFFAOYSA-N 1 0 280.335 1.736 50 30 CDEARO N#Cc1cccc(CN2CCC[C@@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077392359 283205533 /nfs/dbraw/zinc/20/55/33/283205533.db2.gz DGDQRXYULVTELZ-GOSISDBHSA-N 1 0 299.418 1.981 50 30 CDEARO COc1ccccc1CCNC(=[NH2+])Nc1nc(C)cc(C)n1 ZINC000028391109 356720468 /nfs/dbraw/zinc/72/04/68/356720468.db2.gz BORYRGQBDPZQAC-UHFFFAOYSA-N 1 0 299.378 1.881 50 30 CDEARO CO[C@@H]1CCC[C@H]1CNC(=[NH2+])N1CCCCCC1 ZINC000195549349 358560868 /nfs/dbraw/zinc/56/08/68/358560868.db2.gz QARFKTDXACVBOW-QWHCGFSZSA-N 1 0 253.390 1.992 50 30 CDEARO C=CC[NH+]=C(NCc1nc(C2CC2)no1)NC1CC=CC1 ZINC000195564448 358565272 /nfs/dbraw/zinc/56/52/72/358565272.db2.gz AALWPGCQWOVKEH-UHFFFAOYSA-N 1 0 287.367 1.887 50 30 CDEARO COc1ccc(N2CCN(C(=[NH2+])CC#N)CC2)cc1 ZINC000100913070 358837172 /nfs/dbraw/zinc/83/71/72/358837172.db2.gz CFSYTJDBRMGRAT-UHFFFAOYSA-N 1 0 258.325 1.708 50 30 CDEARO Oc1ccc(Br)cc1C=NNC1=[NH+]CCN1 ZINC000225439382 359589937 /nfs/dbraw/zinc/58/99/37/359589937.db2.gz WGSUOTGTQDFXFZ-MKMNVTDBSA-N 1 0 283.129 1.037 50 30 CDEARO CC(C)[N@H+](CCOc1ccc(C#N)cc1)CC(N)=O ZINC000016419466 373979726 /nfs/dbraw/zinc/97/97/26/373979726.db2.gz SLXJIGDMDRIFBW-UHFFFAOYSA-N 1 0 261.325 1.133 50 30 CDEARO CC[NH+]=C(NCCCOC[C@@H]1CCCO1)NCC1CCC1 ZINC000095397729 374902602 /nfs/dbraw/zinc/90/26/02/374902602.db2.gz DIWCEUCAUAJOHY-HNNXBMFYSA-N 1 0 297.443 1.927 50 30 CDEARO C=CCCS(=O)(=O)NCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000095420577 374923896 /nfs/dbraw/zinc/92/38/96/374923896.db2.gz DCSWPSAVGQNHEX-CHWSQXEVSA-N 1 0 274.430 1.460 50 30 CDEARO COc1ccc(C[NH2+]Cc2cnn(C)c2C)cc1C#N ZINC000095440165 374940557 /nfs/dbraw/zinc/94/05/57/374940557.db2.gz QQBZUVCYVTWDEC-UHFFFAOYSA-N 1 0 270.336 1.899 50 30 CDEARO N#Cc1ccccc1C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000215846088 375306049 /nfs/dbraw/zinc/30/60/49/375306049.db2.gz RSKCCNFXZQASGQ-ZDUSSCGKSA-N 1 0 255.321 1.478 50 30 CDEARO N#C[C@@H]1CC[C@H]([NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)C1 ZINC000293272128 328274925 /nfs/dbraw/zinc/27/49/25/328274925.db2.gz YAPHIPUJEZKMLA-CJNGLKHVSA-N 1 0 298.390 1.600 50 30 CDEARO CCN1C[C@H](C[N@H+](C)Cc2cc(C#N)n(C)c2)CC1=O ZINC000670433719 482969171 /nfs/dbraw/zinc/96/91/71/482969171.db2.gz VJEHQPRJMVQERF-ZDUSSCGKSA-N 1 0 274.368 1.197 50 30 CDEARO CCC[NH+]1CCC(Nc2ncc(C#N)c(N)n2)CC1 ZINC000670470307 483069302 /nfs/dbraw/zinc/06/93/02/483069302.db2.gz UUUSLTUQZNYDFY-UHFFFAOYSA-N 1 0 260.345 1.217 50 30 CDEARO C[NH+]=C(NCc1cccc(N(C)C)c1)N[C@@H](C)COC ZINC000095959575 681816394 /nfs/dbraw/zinc/81/63/94/681816394.db2.gz RZVZAFWSMJPIQC-LBPRGKRZSA-N 1 0 278.400 1.453 50 30 CDEARO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@@]2(CCOC2)C1 ZINC000107361375 398140890 /nfs/dbraw/zinc/14/08/90/398140890.db2.gz GVWLRWIQGHGGOX-UKRRQHHQSA-N 1 0 279.384 1.107 50 30 CDEARO C=CC[N@@H+]1C[C@H](N2CCCN(C(C)=O)CC2)[C@@H](C)C1 ZINC000084714436 539086426 /nfs/dbraw/zinc/08/64/26/539086426.db2.gz YGZAFFJZCWGELO-ZFWWWQNUSA-N 1 0 265.401 1.047 50 30 CDEARO Cn1ccnc1CN1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065517675 361910721 /nfs/dbraw/zinc/91/07/21/361910721.db2.gz ACJSSQLFCYKXRK-CYBMUJFWSA-N 1 0 296.378 1.621 50 30 CDEARO C[C@H]1C[C@@H]1NC(=[NH2+])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000097001299 185150126 /nfs/dbraw/zinc/15/01/26/185150126.db2.gz RZDZUCWISAOHAE-QWRGUYRKSA-N 1 0 282.388 1.262 50 30 CDEARO C=CCC[C@@H](O)C[NH+]1CCC(N2CCCC2=O)CC1 ZINC000097015258 185152236 /nfs/dbraw/zinc/15/22/36/185152236.db2.gz HJCVKHNNPSGNFX-CQSZACIVSA-N 1 0 266.385 1.400 50 30 CDEARO [NH2+]=C(NC[C@@H]1COC2(CCCCC2)O1)N1CCCCC1 ZINC000097033815 185156272 /nfs/dbraw/zinc/15/62/72/185156272.db2.gz LGRDOPWBIOAVRY-CYBMUJFWSA-N 1 0 281.400 1.863 50 30 CDEARO C=C(C)C[N@H+]1CCC[C@@H]([C@]2(C)NC(=O)N(C)C2=O)C1 ZINC000257366074 539096233 /nfs/dbraw/zinc/09/62/33/539096233.db2.gz HZYVIOPMYOJGKT-RISCZKNCSA-N 1 0 265.357 1.215 50 30 CDEARO C[NH+](C)C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H]1CO ZINC000091985394 180298514 /nfs/dbraw/zinc/29/85/14/180298514.db2.gz YCWWNXNRRFWDEH-HZPDHXFCSA-N 1 0 273.380 1.160 50 30 CDEARO N#Cc1ccc(C[NH+]2CCC(N3CCNC3=O)CC2)cc1 ZINC000052214829 283139579 /nfs/dbraw/zinc/13/95/79/283139579.db2.gz QCFBYULKYHNHRT-UHFFFAOYSA-N 1 0 284.363 1.548 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccco1 ZINC000036096490 360911248 /nfs/dbraw/zinc/91/12/48/360911248.db2.gz YEHMGNKKZAXVLN-AWEZNQCLSA-N 1 0 281.352 1.129 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccco1 ZINC000036096492 360911451 /nfs/dbraw/zinc/91/14/51/360911451.db2.gz YEHMGNKKZAXVLN-CQSZACIVSA-N 1 0 281.352 1.129 50 30 CDEARO CC[C@H]1CN(c2ccc(C#N)cn2)CC[N@@H+]1C[C@H](C)O ZINC000106840023 361262366 /nfs/dbraw/zinc/26/23/66/361262366.db2.gz FCBIDSUTQZEPRF-JSGCOSHPSA-N 1 0 274.368 1.235 50 30 CDEARO [NH2+]=C(NCc1nc2ccccc2n1C1CC1)N1CCOCC1 ZINC000183837487 189369461 /nfs/dbraw/zinc/36/94/61/189369461.db2.gz KXLZLRYYHCWOAS-UHFFFAOYSA-N 1 0 299.378 1.518 50 30 CDEARO C#CCOc1ccc(Cl)cc1C(=O)N1CCN(C)CC1 ZINC000019881228 364083120 /nfs/dbraw/zinc/08/31/20/364083120.db2.gz IAPJNRRKEGVZFX-UHFFFAOYSA-N 1 0 292.766 1.740 50 30 CDEARO C[C@H]1CCNC(=O)[C@@H]1[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000193584420 189646373 /nfs/dbraw/zinc/64/63/73/189646373.db2.gz BOFCXBQLGFFPRP-TVQRCGJNSA-N 1 0 261.300 1.312 50 30 CDEARO CCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1 ZINC000000052657 284098244 /nfs/dbraw/zinc/09/82/44/284098244.db2.gz VUYJCNQODWWWIA-UHFFFAOYSA-N 1 0 266.405 1.942 50 30 CDEARO C=C(C)CN1C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000104380596 374288997 /nfs/dbraw/zinc/28/89/97/374288997.db2.gz YJKOTPTWJBQOOB-GASCZTMLSA-N 1 0 284.359 1.680 50 30 CDEARO Cn1cc(C#N)cc1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000081713095 374544379 /nfs/dbraw/zinc/54/43/79/374544379.db2.gz UWGQSUJWLDOPBP-UHFFFAOYSA-N 1 0 288.395 1.936 50 30 CDEARO N#Cc1ccccc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000223160141 375836570 /nfs/dbraw/zinc/83/65/70/375836570.db2.gz LJFZIISGCQHCLV-HOTGVXAUSA-N 1 0 299.374 1.541 50 30 CDEARO CC(C)Cn1cncc1CNC(=O)c1ccc(C#N)nc1 ZINC000244884452 377798061 /nfs/dbraw/zinc/79/80/61/377798061.db2.gz YMWMYQWUBXDBOH-UHFFFAOYSA-N 1 0 283.335 1.736 50 30 CDEARO C=CCCO[C@H](C)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000095381657 184960079 /nfs/dbraw/zinc/96/00/79/184960079.db2.gz PSRWNCJESPJBKR-GFCCVEGCSA-N 1 0 265.357 1.072 50 30 CDEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccoc2C)n1C ZINC000004769937 170013824 /nfs/dbraw/zinc/01/38/24/170013824.db2.gz ZKGKWJTWIFYUBY-UHFFFAOYSA-N 1 0 261.281 1.712 50 30 CDEARO CC(=O)c1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000005613560 170119843 /nfs/dbraw/zinc/11/98/43/170119843.db2.gz YKHBAOJUELQWMI-UHFFFAOYSA-N 1 0 285.279 1.968 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCCC[C@H]1C ZINC000007016512 170262567 /nfs/dbraw/zinc/26/25/67/170262567.db2.gz SFGYQCYORKAHGW-OCCSQVGLSA-N 1 0 251.374 1.915 50 30 CDEARO C[NH+]1CCN(/C=N/N=C(\C=N\O)c2ccccc2)CC1 ZINC000008445154 170336473 /nfs/dbraw/zinc/33/64/73/170336473.db2.gz DBIUBMQXKXUKHM-LTXKTNOBSA-N 1 0 273.340 1.126 50 30 CDEARO C[NH+]1CCC(NC(=O)COc2ccc(C#N)cc2)CC1 ZINC000009218440 170366793 /nfs/dbraw/zinc/36/67/93/170366793.db2.gz NFZBYJDNPFLNLU-UHFFFAOYSA-N 1 0 273.336 1.147 50 30 CDEARO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@]2(CCOC2)C1 ZINC000084765674 483325088 /nfs/dbraw/zinc/32/50/88/483325088.db2.gz GVWLRWIQGHGGOX-HIFRSBDPSA-N 1 0 279.384 1.107 50 30 CDEARO C=CCC[NH+]1CCC(NC(=O)[C@@H]2CCCOC2)CC1 ZINC000408516582 527325347 /nfs/dbraw/zinc/32/53/47/527325347.db2.gz HRBDSUSYSVKGFM-CYBMUJFWSA-N 1 0 266.385 1.570 50 30 CDEARO NC(=[NH2+])N=NC=C(Br)Cc1ccccc1 ZINC000254462822 685553635 /nfs/dbraw/zinc/55/36/35/685553635.db2.gz KRIUQXTZAHCMAP-RIJLIZGSSA-N 1 0 267.130 1.891 50 30 CDEARO COC(=O)c1cc(C#N)ncc1N1CC[NH+](C(C)C)CC1 ZINC000585133115 931027298 /nfs/dbraw/zinc/02/72/98/931027298.db2.gz TZSRPAJCCPZZLS-UHFFFAOYSA-N 1 0 288.351 1.270 50 30 CDEARO C[C@H]([NH3+])C(=O)Nc1n[nH]c(-c2ccc3c(c2)CCC3)n1 ZINC000095996136 185060575 /nfs/dbraw/zinc/06/05/75/185060575.db2.gz LRRQKJVJVBBRRE-QMMMGPOBSA-N 1 0 271.324 1.896 50 30 CDEARO C[C@@H]1C[C@@H]1[NH+]=C(NCC(=O)N(C)C)NCc1ccccc1 ZINC000097212518 342217405 /nfs/dbraw/zinc/21/74/05/342217405.db2.gz URIWKVAWICUNLC-OCCSQVGLSA-N 1 0 288.395 1.218 50 30 CDEARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)NC2(C#N)CCCC2)C1 ZINC000007811157 539077871 /nfs/dbraw/zinc/07/78/71/539077871.db2.gz SKUNRAJKEGATJL-BETUJISGSA-N 1 0 263.385 1.917 50 30 CDEARO C=CCC[C@H](O)C[NH+]1CCN(c2ccnc(C)n2)CC1 ZINC000183805222 362299877 /nfs/dbraw/zinc/29/98/77/362299877.db2.gz DLIHIZLJBQXWQL-AWEZNQCLSA-N 1 0 276.384 1.234 50 30 CDEARO CN1CC[NH+](C2(CNc3cccc(C#N)n3)CCCC2)CC1 ZINC000584887725 349346353 /nfs/dbraw/zinc/34/63/53/349346353.db2.gz IIFWTZOTQDZGMB-UHFFFAOYSA-N 1 0 299.422 1.925 50 30 CDEARO Cc1nc(NC[C@H](O)C[NH+](C)C)c(C#N)c(C)c1C ZINC000584890100 349348863 /nfs/dbraw/zinc/34/88/63/349348863.db2.gz HSORLOILNAXXBR-LBPRGKRZSA-N 1 0 262.357 1.213 50 30 CDEARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cccc(C#N)c1 ZINC000019512508 366122206 /nfs/dbraw/zinc/12/22/06/366122206.db2.gz VEUMFEPVHMKXAV-CQSZACIVSA-N 1 0 257.337 1.772 50 30 CDEARO C=CCn1c(N)[n+](CC(=O)OCC)c2ccccc21 ZINC000004035155 356016107 /nfs/dbraw/zinc/01/61/07/356016107.db2.gz SYWGNUORRLVFFP-UHFFFAOYSA-O 1 0 260.317 1.260 50 30 CDEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(F)cc2)n1C ZINC000004602405 357177436 /nfs/dbraw/zinc/17/74/36/357177436.db2.gz DTFJLRSLMLADBK-UHFFFAOYSA-N 1 0 275.283 1.950 50 30 CDEARO C#CCNC(=O)[C@H](C)[NH2+][C@H]1CC(C)(C)OC1(C)C ZINC000097100339 357971682 /nfs/dbraw/zinc/97/16/82/357971682.db2.gz QGSGGPCMSGLASP-QWRGUYRKSA-N 1 0 252.358 1.060 50 30 CDEARO C=CCC[C@H](O)CN1CC[NH+](CC2CCOCC2)CC1 ZINC000097228044 358043774 /nfs/dbraw/zinc/04/37/74/358043774.db2.gz JJSSNCSWOGBYBG-INIZCTEOSA-N 1 0 282.428 1.358 50 30 CDEARO C[n+]1ccccc1[C@@H]1CCCCC1=NNC(N)=S ZINC000015953151 363650486 /nfs/dbraw/zinc/65/04/86/363650486.db2.gz RUWVOGUYRTZNEA-SNVBAGLBSA-O 1 0 263.390 1.358 50 30 CDEARO C=CCC[NH+]1CCC(NC(=O)[C@H]2CCCOC2)CC1 ZINC000408516583 359899279 /nfs/dbraw/zinc/89/92/79/359899279.db2.gz HRBDSUSYSVKGFM-ZDUSSCGKSA-N 1 0 266.385 1.570 50 30 CDEARO C=CCNC(=O)C[N@H+]1CCCC[C@@H]1CCn1ccnc1C ZINC000244601884 131083879 /nfs/dbraw/zinc/08/38/79/131083879.db2.gz DTMWLOSXIMVTKF-OAHLLOKOSA-N 1 0 290.411 1.738 50 30 CDEARO Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000004844080 170028829 /nfs/dbraw/zinc/02/88/29/170028829.db2.gz SXNTYLAHSFVOOV-UHFFFAOYSA-O 1 0 272.284 1.829 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@H](C)C1 ZINC000007016207 170262515 /nfs/dbraw/zinc/26/25/15/170262515.db2.gz LGISCGUDVXTTMF-JSGCOSHPSA-N 1 0 251.374 1.773 50 30 CDEARO CC[NH+](CC)CC1=C/C(=N\O)c2cccnc2C1=O ZINC000020533469 171240668 /nfs/dbraw/zinc/24/06/68/171240668.db2.gz DZIOEHKINADILA-FOWTUZBSSA-N 1 0 259.309 1.724 50 30 CDEARO C=CCSCC(=O)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071738683 176257668 /nfs/dbraw/zinc/25/76/68/176257668.db2.gz QZQZIXVCWYIJFL-UHFFFAOYSA-N 1 0 268.426 1.898 50 30 CDEARO C=CCC[C@@H](C)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000091506601 482568269 /nfs/dbraw/zinc/56/82/69/482568269.db2.gz NCCGGJVRUAGGNB-CYBMUJFWSA-N 1 0 265.401 1.237 50 30 CDEARO Cc1cc(C)n(C[C@H](C)N2CCCn3nc(C#N)cc3C2)n1 ZINC000670454080 483024794 /nfs/dbraw/zinc/02/47/94/483024794.db2.gz DNJGBQVNCYDIGW-AWEZNQCLSA-N 1 0 298.394 1.863 50 30 CDEARO Cc1c(CN2CCOC[C@H](C[NH+](C)C)C2)cc(C#N)n1C ZINC000670472867 483082299 /nfs/dbraw/zinc/08/22/99/483082299.db2.gz DEFBFVJJGKAZNC-CQSZACIVSA-N 1 0 290.411 1.215 50 30 CDEARO C=CCC[C@H](O)C[NH+]1CCN(C2=NCC(C)(C)S2)CC1 ZINC000096473653 527491691 /nfs/dbraw/zinc/49/16/91/527491691.db2.gz NCFXELVKEXSTBR-ZDUSSCGKSA-N 1 0 297.468 1.813 50 30 CDEARO CCCN1C[C@H]([NH2+]Cc2ccc(C#CCO)s2)CC1=O ZINC000952980778 614813076 /nfs/dbraw/zinc/81/30/76/614813076.db2.gz REVFXTFYRLSBPT-GFCCVEGCSA-N 1 0 292.404 1.192 50 30 CDEARO C[NH+]=C(NC[C@H](C)COCc1ccccc1)N(C)C ZINC000095975407 694085269 /nfs/dbraw/zinc/08/52/69/694085269.db2.gz QWWBTCQRCRSFKN-ZDUSSCGKSA-N 1 0 263.385 1.976 50 30 CDEARO C[NH+]=C(NCc1ccc(C)cc1OCCOC)N(C)C ZINC000095975711 692895865 /nfs/dbraw/zinc/89/58/65/692895865.db2.gz XEMUKOLNTSXXKK-UHFFFAOYSA-N 1 0 279.384 1.657 50 30 CDEARO CC[NH+]=C(NCCOC)N[C@@H]1C[C@@H]1c1cccc(F)c1 ZINC000084668065 693236444 /nfs/dbraw/zinc/23/64/44/693236444.db2.gz WKGKDOVJHPFBKM-ZIAGYGMSSA-N 1 0 279.359 1.883 50 30 CDEARO C=CCNC(NCc1ccc2c(c1)OCO2)=[NH+]C1CC1 ZINC000095948129 694689891 /nfs/dbraw/zinc/68/98/91/694689891.db2.gz YRHFZKPQOYRPBD-UHFFFAOYSA-N 1 0 273.336 1.799 50 30 CDEARO N#Cc1ccc(NCC(=O)N2CC([NH+]3CCCC3)C2)cc1 ZINC000585126637 1164214420 /nfs/dbraw/zinc/21/44/20/1164214420.db2.gz DYGXLYSIYLPSSL-UHFFFAOYSA-N 1 0 284.363 1.277 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)[C@H]2CCOC2)CC1 ZINC000952973533 910518297 /nfs/dbraw/zinc/51/82/97/910518297.db2.gz OITWGWHQIFNHJO-HNNXBMFYSA-N 1 0 278.396 1.265 50 30 CDEARO C[NH+]=C(NCc1ccc(Cn2ccnc2)cc1)NC1CC1 ZINC000089597920 934804243 /nfs/dbraw/zinc/80/42/43/934804243.db2.gz TTXQOHCNHGSWKK-UHFFFAOYSA-N 1 0 283.379 1.759 50 30 CDEARO C#CC[C@H]([NH2+][C@H](C)Cc1ccccc1SC)C(N)=O ZINC000095940876 185035736 /nfs/dbraw/zinc/03/57/36/185035736.db2.gz FUSBVBLBDAJQFU-YPMHNXCESA-N 1 0 276.405 1.806 50 30 CDEARO C[NH+]1CCC(Nc2cc(C#N)ccc2[N+](=O)[O-])CC1 ZINC000124731067 187151194 /nfs/dbraw/zinc/15/11/94/187151194.db2.gz MFYKLOCBWFLTMZ-UHFFFAOYSA-N 1 0 260.297 1.973 50 30 CDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccccc2C)n1 ZINC000018128520 356467309 /nfs/dbraw/zinc/46/73/09/356467309.db2.gz VBAFEVWWZXPPAY-UHFFFAOYSA-N 1 0 287.323 1.283 50 30 CDEARO CC(=CC(=O)C(F)(F)F)NC1CC[NH+](C)CC1 ZINC000100911516 358837294 /nfs/dbraw/zinc/83/72/94/358837294.db2.gz UWBIYVBCODAEDM-BQYQJAHWSA-N 1 0 250.264 1.705 50 30 CDEARO CC(C)C[C@@H](C)OCCC(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000087319424 358840066 /nfs/dbraw/zinc/84/00/66/358840066.db2.gz JFVRBRMMRIECNV-CQSZACIVSA-N 1 0 295.427 1.932 50 30 CDEARO C=CCN1CCC([NH2+]C2CCN(C(=O)OCC)CC2)CC1 ZINC000089152514 360163628 /nfs/dbraw/zinc/16/36/28/360163628.db2.gz AILGTDWWKXFBLQ-UHFFFAOYSA-N 1 0 295.427 1.847 50 30 CDEARO O=C(NCC#CC[NH+]1CCCCC1)c1ccsc1 ZINC000075164781 367956502 /nfs/dbraw/zinc/95/65/02/367956502.db2.gz SZANJTBIXDPWJU-UHFFFAOYSA-N 1 0 262.378 1.967 50 30 CDEARO CC#CC(=O)N[C@H]1C[C@H](C)[N@H+](Cc2ccccc2)C1 ZINC000253393036 373683844 /nfs/dbraw/zinc/68/38/44/373683844.db2.gz VJPILHFTBBWRBM-ZFWWWQNUSA-N 1 0 256.349 1.789 50 30 CDEARO CC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000016443856 374248999 /nfs/dbraw/zinc/24/89/99/374248999.db2.gz RQOGLGHAHXJLQT-UHFFFAOYSA-N 1 0 257.337 1.612 50 30 CDEARO CNC(NC[C@H](c1ccccc1OC)N(C)C)=[NH+]C ZINC000097199637 375153381 /nfs/dbraw/zinc/15/33/81/375153381.db2.gz JYYQFAHOSSTQMU-GFCCVEGCSA-N 1 0 264.373 1.093 50 30 CDEARO CC(C)c1c[n+]2c(cccc2C(=O)ON(C)C)n1C ZINC000000387446 390136767 /nfs/dbraw/zinc/13/67/67/390136767.db2.gz HBFKSZNVGSPKKC-UHFFFAOYSA-N 1 0 262.333 1.521 50 30 CDEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(C)c2C)n1 ZINC000005691110 170129981 /nfs/dbraw/zinc/12/99/81/170129981.db2.gz WDDYELYFKWECDK-UHFFFAOYSA-N 1 0 271.324 1.753 50 30 CDEARO Cn1cc[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000013154406 170537648 /nfs/dbraw/zinc/53/76/48/170537648.db2.gz ARDZCHQVHYMVCV-UHFFFAOYSA-N 1 0 280.145 1.958 50 30 CDEARO Cc1ccc(-n2nc(CCC[NH3+])c(C#N)c2N)cc1 ZINC000032627810 171740626 /nfs/dbraw/zinc/74/06/26/171740626.db2.gz HPRVIGAGNKYMLS-UHFFFAOYSA-N 1 0 255.325 1.526 50 30 CDEARO CC(C)(C#N)CCC[NH2+][C@H]1CCCC[C@@H]1C(N)=O ZINC000097103562 482457395 /nfs/dbraw/zinc/45/73/95/482457395.db2.gz CRQPRFFRBMVBGN-RYUDHWBXSA-N 1 0 251.374 1.950 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@H](CCC(=O)N(C)C)C1 ZINC000670467843 483060361 /nfs/dbraw/zinc/06/03/61/483060361.db2.gz TULZROXZDWAYPE-CQSZACIVSA-N 1 0 250.386 1.980 50 30 CDEARO CCOC(=O)C[N+]1=Cc2cc(OC)c(OC)cc2CC1 ZINC000004073350 528907198 /nfs/dbraw/zinc/90/71/98/528907198.db2.gz BAJJQIWKKRZASN-UHFFFAOYSA-N 1 0 278.328 1.254 50 30 biogenic CDEARO C=CCc1ccc(OCCOCCNCC[NH3+])c(OC)c1 ZINC000022034186 724458861 /nfs/dbraw/zinc/45/88/61/724458861.db2.gz UBJIBUMSOAOLNR-UHFFFAOYSA-N 1 0 294.395 1.367 50 30 CDEARO C[NH+]=C(NCCCOCc1ccco1)NCC[C@H](C)OC ZINC000089895448 723720424 /nfs/dbraw/zinc/72/04/24/723720424.db2.gz ROLGUGSZCZFAOX-ZDUSSCGKSA-N 1 0 297.399 1.776 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)N=N1 ZINC000952883662 910454246 /nfs/dbraw/zinc/45/42/46/910454246.db2.gz WHYQOZUSRPFHBR-ZDUSSCGKSA-N 1 0 274.368 1.649 50 30 CDEARO Cc1c(C[NH2+][C@@H](C(N)=O)C(C)(C)C)cc(C#N)n1C ZINC000095945446 185038209 /nfs/dbraw/zinc/03/82/09/185038209.db2.gz QPYZLMQXJQOHJY-LBPRGKRZSA-N 1 0 262.357 1.195 50 30 CDEARO CNC(NCc1cc(F)cc(Br)c1)=[NH+]C ZINC000097000448 185149886 /nfs/dbraw/zinc/14/98/86/185149886.db2.gz CMZRTJBSKGVPRB-UHFFFAOYSA-N 1 0 274.137 1.883 50 30 CDEARO COc1ccccc1[C@H](C)CNC(=[NH2+])N1CCOCC1 ZINC000097212341 342217423 /nfs/dbraw/zinc/21/74/23/342217423.db2.gz VRGHUONPNPRYEE-GFCCVEGCSA-N 1 0 277.368 1.446 50 30 CDEARO CCC[C@H]1C[NH2+]CCN1Cc1cc(C#N)n(C)c1C ZINC000097162677 185553241 /nfs/dbraw/zinc/55/32/41/185553241.db2.gz BQTBDIUWVFVQBV-AWEZNQCLSA-N 1 0 260.385 1.779 50 30 CDEARO CCOCC[N@H+](C)C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000093315878 351330203 /nfs/dbraw/zinc/33/02/03/351330203.db2.gz MHEHSEQHLVGDNP-OAHLLOKOSA-N 1 0 292.379 1.461 50 30 CDEARO CCN1CCC[C@H]1C[NH2+]Cc1cc(C#N)n(C)c1C ZINC000023248806 358466682 /nfs/dbraw/zinc/46/66/82/358466682.db2.gz VLVOPXKEJDMYJW-AWEZNQCLSA-N 1 0 260.385 1.779 50 30 CDEARO CS(=O)(=O)O[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000079041958 358057847 /nfs/dbraw/zinc/05/78/47/358057847.db2.gz NZIDTDIDEPGKHB-LBPRGKRZSA-N 1 0 255.339 1.237 50 30 CDEARO CNC(NCCc1cn(C)c2cc(F)ccc12)=[NH+]C ZINC000184602394 358749094 /nfs/dbraw/zinc/74/90/94/358749094.db2.gz UAITTXOKPCINJY-UHFFFAOYSA-N 1 0 262.332 1.655 50 30 CDEARO C[NH+](C)[C@H]1CN(c2ncccc2C#N)C[C@@H]1C1CC1 ZINC000091997292 359012769 /nfs/dbraw/zinc/01/27/69/359012769.db2.gz ZXMPJEAXCJXDMC-KGLIPLIRSA-N 1 0 256.353 1.730 50 30 CDEARO C=CC[C@@]1(C(=O)NCCCc2c[nH]nc2C)CCC[NH2+]1 ZINC000635528430 361703291 /nfs/dbraw/zinc/70/32/91/361703291.db2.gz SSPMHTCIQVSBRX-HNNXBMFYSA-N 1 0 276.384 1.465 50 30 CDEARO COc1ccc(C[NH2+]C2(CCO)CCOCC2)cc1C#N ZINC000095416738 374918344 /nfs/dbraw/zinc/91/83/44/374918344.db2.gz HDRMEWBAZNZELN-UHFFFAOYSA-N 1 0 290.363 1.588 50 30 CDEARO C=CC[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1OC ZINC000003431079 375550726 /nfs/dbraw/zinc/55/07/26/375550726.db2.gz XTZZVXFTEVVGMJ-ZDUSSCGKSA-N 1 0 279.336 1.413 50 30 CDEARO C=C(C)COc1cccc(C[NH2+]CCNC(C)=O)c1 ZINC000055098960 377571403 /nfs/dbraw/zinc/57/14/03/377571403.db2.gz BBWJVSCZUOASMR-UHFFFAOYSA-N 1 0 262.353 1.867 50 30 CDEARO N#CCC[C@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245312446 378068820 /nfs/dbraw/zinc/06/88/20/378068820.db2.gz JGQSPSCSSXDSNY-LVQVYYBASA-N 1 0 272.396 1.846 50 30 CDEARO C=CCn1cc(CN2CCO[C@@H](CC[NH+](C)C)C2)c(C)n1 ZINC000011934984 390839257 /nfs/dbraw/zinc/83/92/57/390839257.db2.gz CPEDBMIVDAFIOH-INIZCTEOSA-N 1 0 292.427 1.530 50 30 CDEARO CC[N@@H+]1C[C@H](Nc2nc(C)cc(C)c2C#N)[C@@H](OC)C1 ZINC000534590851 393099401 /nfs/dbraw/zinc/09/94/01/393099401.db2.gz UVXUBWXPXHNOFG-KBPBESRZSA-N 1 0 274.368 1.701 50 30 CDEARO C[C@H]1C[N@@H+](C2CCN(c3ccc(C#N)nc3)CC2)CCO1 ZINC000091453836 135070169 /nfs/dbraw/zinc/07/01/69/135070169.db2.gz OJWCJXJQORDVBO-ZDUSSCGKSA-N 1 0 286.379 1.643 50 30 CDEARO C=CC[NH2+]Cc1cc(Br)ccc1OCC(N)=O ZINC000006746423 170239297 /nfs/dbraw/zinc/23/92/97/170239297.db2.gz VLZYQYWWSBXHJK-UHFFFAOYSA-N 1 0 299.168 1.589 50 30 CDEARO C[C@@H]1CN(CCCOc2ccc(C#N)cc2)CC[NH2+]1 ZINC000040456433 174267544 /nfs/dbraw/zinc/26/75/44/174267544.db2.gz MKIPXDZVOPDKAA-CYBMUJFWSA-N 1 0 259.353 1.621 50 30 CDEARO N#Cc1cc(CN2CC[C@](O)(C[NH+]3CCCCC3)C2)c[nH]1 ZINC000077426692 177265929 /nfs/dbraw/zinc/26/59/29/177265929.db2.gz WAPLBHJXMUIEFG-INIZCTEOSA-N 1 0 288.395 1.309 50 30 CDEARO C[NH+]1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 ZINC000019933806 290038660 /nfs/dbraw/zinc/03/86/60/290038660.db2.gz OECYDKRJPFXCND-MRXNPFEDSA-N 1 0 264.413 1.975 50 30 CDEARO Cc1cc(N2C[C@@H](C)[N@H+](CCO)[C@@H](C)C2)c(C#N)cn1 ZINC000574447517 295001064 /nfs/dbraw/zinc/00/10/64/295001064.db2.gz LCJYOMWGUKRBBY-BETUJISGSA-N 1 0 274.368 1.153 50 30 CDEARO C=CCC[C@H](C)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000091506600 482568347 /nfs/dbraw/zinc/56/83/47/482568347.db2.gz NCCGGJVRUAGGNB-ZDUSSCGKSA-N 1 0 265.401 1.237 50 30 CDEARO CN1C(=O)[C@@H]2CCC[C@H]1C[N@@H+](Cc1c[nH]c(C#N)c1)C2 ZINC000670467600 483059662 /nfs/dbraw/zinc/05/96/62/483059662.db2.gz UCLVELALNZKNHA-OCCSQVGLSA-N 1 0 272.352 1.329 50 30 CDEARO CCNC(NCc1ccc(C)cc1OCCOC)=[NH+]C ZINC000095975705 726210858 /nfs/dbraw/zinc/21/08/58/726210858.db2.gz ZKPUMSBSXIISSB-UHFFFAOYSA-N 1 0 279.384 1.705 50 30 CDEARO C=CCOc1ccc(OCCN2CC[NH+](C)CC2)cc1 ZINC000020652595 727038459 /nfs/dbraw/zinc/03/84/59/727038459.db2.gz FNCOCQMQGPFFAH-UHFFFAOYSA-N 1 0 276.380 1.878 50 30 CDEARO C[NH+]=C(NCCCn1ccnc1C)NCC(C)(C)SC ZINC000095963200 909193561 /nfs/dbraw/zinc/19/35/61/909193561.db2.gz VEWPWIMRWDJSGB-UHFFFAOYSA-N 1 0 297.472 1.888 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@H]3C[N@@H+](C)C[C@H]32)N=N1 ZINC000952882730 910451170 /nfs/dbraw/zinc/45/11/70/910451170.db2.gz ONQBRWGYCVCQSO-QWHCGFSZSA-N 1 0 274.368 1.505 50 30 CDEARO CCNC(NCC1(SC)CCOCC1)=[NH+]CC ZINC000195530949 342626377 /nfs/dbraw/zinc/62/63/77/342626377.db2.gz MBOZTAJCCRVEMF-UHFFFAOYSA-N 1 0 259.419 1.474 50 30 CDEARO CCN1CC[NH+](C[C@@H](C)CNc2ccc(C#N)nc2)CC1 ZINC000189442624 362062302 /nfs/dbraw/zinc/06/23/02/362062302.db2.gz KYDZQJJYBVLQCR-AWEZNQCLSA-N 1 0 287.411 1.639 50 30 CDEARO N#Cc1cc(F)ccc1N1CCC([NH2+]CCO)CC1 ZINC000290938289 136675211 /nfs/dbraw/zinc/67/52/11/136675211.db2.gz LAGBUFMOIJXQCD-UHFFFAOYSA-N 1 0 263.316 1.248 50 30 CDEARO CC[N@@H+]1CC[C@H](N(C)S(=O)(=O)CCCC#N)C[C@H]1C ZINC000110614574 350203825 /nfs/dbraw/zinc/20/38/25/350203825.db2.gz XLJSZPLWUJABGE-OLZOCXBDSA-N 1 0 287.429 1.425 50 30 CDEARO CC(C)(C)[S@@](=O)CCNC(=[NH2+])N1CCCCCC1 ZINC000195539993 358559795 /nfs/dbraw/zinc/55/97/95/358559795.db2.gz OKKNSOXPGSMYTF-SFHVURJKSA-N 1 0 273.446 1.724 50 30 CDEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000247898860 359728512 /nfs/dbraw/zinc/72/85/12/359728512.db2.gz ABPVOMMSMULKQJ-AEGPPILISA-N 1 0 293.411 1.152 50 30 CDEARO CCOCCN1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000088524127 365409591 /nfs/dbraw/zinc/40/95/91/365409591.db2.gz LNSUNPMAHIHMMH-INIZCTEOSA-N 1 0 273.380 1.905 50 30 CDEARO NC(=[NH2+])NN=C1CCCOc2ccc(Br)cc21 ZINC000606444111 375825051 /nfs/dbraw/zinc/82/50/51/375825051.db2.gz JEUIOQMAOAVLAY-UHFFFAOYSA-N 1 0 297.156 1.809 50 30 CDEARO C=CCN(CC=C)C(=O)C[N@H+]1CCCC[C@H]1CO ZINC000049751320 376025895 /nfs/dbraw/zinc/02/58/95/376025895.db2.gz NHUSETNHIBAVQU-ZDUSSCGKSA-N 1 0 252.358 1.034 50 30 CDEARO C[C@H]1CN(c2ccc(C#N)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000267533505 190336614 /nfs/dbraw/zinc/33/66/14/190336614.db2.gz LXDFGCIDKVPADR-BBRMVZONSA-N 1 0 271.364 1.715 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(C)o1 ZINC000036097871 391897695 /nfs/dbraw/zinc/89/76/95/391897695.db2.gz AMFDERBWWBROMK-HNNXBMFYSA-N 1 0 295.379 1.437 50 30 CDEARO Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1F ZINC000005902753 170152726 /nfs/dbraw/zinc/15/27/26/170152726.db2.gz ASIMZMFOQZPNAP-UHFFFAOYSA-O 1 0 278.351 1.219 50 30 CDEARO CO/N=C(/CN1CC[NH+](C)CC1)c1ccc(Cl)cc1 ZINC000020388067 171177544 /nfs/dbraw/zinc/17/75/44/171177544.db2.gz RVSFEYWTDCUFBA-PEZBUJJGSA-N 1 0 281.787 1.938 50 30 CDEARO N#Cc1cccc(NC(=O)N2CC[C@H]3C[NH2+]C[C@H]32)c1 ZINC000036263474 172556410 /nfs/dbraw/zinc/55/64/10/172556410.db2.gz GEIQXVZBNONXTD-WCQYABFASA-N 1 0 256.309 1.384 50 30 CDEARO Cc1ccc(N2CC[NH+](CC/C(N)=N/O)CC2)cc1 ZINC000067172514 524964450 /nfs/dbraw/zinc/96/44/50/524964450.db2.gz VMFZBVSEZDUALA-UHFFFAOYSA-N 1 0 262.357 1.254 50 30 CDEARO N#Cc1cccc(C[NH2+]CCN2C[C@H]3CCCCN3C2=O)c1 ZINC000585117109 930977600 /nfs/dbraw/zinc/97/76/00/930977600.db2.gz QXUKUGRYURHPHI-MRXNPFEDSA-N 1 0 298.390 1.938 50 30 CDEARO C=CCNC(NCc1nc(C2CC2)no1)=[NH+][C@@H]1C[C@@H]1C ZINC000083902417 342450585 /nfs/dbraw/zinc/45/05/85/342450585.db2.gz NAYUGZWVAHQEDF-GXSJLCMTSA-N 1 0 275.356 1.577 50 30 CDEARO CC[NH+]=C(NCc1nc([C@@H](C)OCC)no1)N(C)C ZINC000095962864 185044639 /nfs/dbraw/zinc/04/46/39/185044639.db2.gz SJDWVLIHVZRRSL-SECBINFHSA-N 1 0 269.349 1.194 50 30 CDEARO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CC(C)(C)OC1(C)C ZINC000097100334 357971693 /nfs/dbraw/zinc/97/16/93/357971693.db2.gz QGSGGPCMSGLASP-WDEREUQCSA-N 1 0 252.358 1.060 50 30 CDEARO C[C@H]1C[N@H+](C)CCN1C(=O)/C=C\c1cccc(C#N)c1 ZINC000098055822 358340901 /nfs/dbraw/zinc/34/09/01/358340901.db2.gz ZZLHFBIIOKTYAP-FWWRYZNZSA-N 1 0 269.348 1.734 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cccs1 ZINC000036096562 360911919 /nfs/dbraw/zinc/91/19/19/360911919.db2.gz ORJKKIDDSVGELF-ZDUSSCGKSA-N 1 0 283.393 1.207 50 30 CDEARO C[C@@]1(O)CCC[N@H+](Cc2ccc(C#CCO)s2)CC1 ZINC000215352587 361597429 /nfs/dbraw/zinc/59/74/29/361597429.db2.gz MNDOMMSWXATMBO-OAHLLOKOSA-N 1 0 279.405 1.829 50 30 CDEARO C[N@@H+]1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000012522967 367550765 /nfs/dbraw/zinc/55/07/65/367550765.db2.gz PFTNIDYWDGVXIA-UHFFFAOYSA-N 1 0 260.297 1.608 50 30 CDEARO C[C@@H](CN1CCCC1=O)[NH2+]Cc1cccc(C#N)c1 ZINC000037782331 371319635 /nfs/dbraw/zinc/31/96/35/371319635.db2.gz ZRXDXQHLMOGFSU-LBPRGKRZSA-N 1 0 257.337 1.659 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2cccc(C)n2)CC1 ZINC000049376801 372936370 /nfs/dbraw/zinc/93/63/70/372936370.db2.gz YMGJBZQXWALCRY-UHFFFAOYSA-N 1 0 257.337 1.674 50 30 CDEARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC000426549149 374470323 /nfs/dbraw/zinc/47/03/23/374470323.db2.gz KYFAZQAANRTORY-NSHDSACASA-N 1 0 272.352 1.585 50 30 CDEARO CC(C)(C)OC(=O)N1CCN2C(NC3CC3)=[NH+]C[C@@H]2C1 ZINC000089119925 391060041 /nfs/dbraw/zinc/06/00/41/391060041.db2.gz YCQZYBCOGTVZFN-LLVKDONJSA-N 1 0 280.372 1.029 50 30 CDEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2)n1 ZINC000005129552 170069068 /nfs/dbraw/zinc/06/90/68/170069068.db2.gz MJKVKOKYYKKMPU-UHFFFAOYSA-N 1 0 291.286 1.114 50 30 CDEARO C=CCCS(=O)(=O)N[C@H](C[NH3+])C1CCCCC1 ZINC000195544545 336055978 /nfs/dbraw/zinc/05/59/78/336055978.db2.gz HOYKGOJDCBPMQG-GFCCVEGCSA-N 1 0 260.403 1.390 50 30 CDEARO Cc1ccc(CCCOC(=O)C[N+]2(C)CCOCC2)cc1 ZINC000001867959 533785004 /nfs/dbraw/zinc/78/50/04/533785004.db2.gz BCMLECYCHMSJAX-UHFFFAOYSA-N 1 0 292.399 1.948 50 30 CDEARO C[N@H+](Cc1c[nH]c(C#N)c1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1 ZINC001704298672 1177678703 /nfs/dbraw/zinc/67/87/03/1177678703.db2.gz KZOMPQVDHKAQLL-MBNYWOFBSA-N 1 0 272.352 1.233 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)c1nccn2cnnc12 ZINC000585092475 902250985 /nfs/dbraw/zinc/25/09/85/902250985.db2.gz ZAILOEYMHVIHSZ-UHFFFAOYSA-N 1 0 260.345 1.068 50 30 CDEARO CN(C(=[NH2+])NCCc1nccn1Cc1ccccc1)C1CC1 ZINC000181461543 342451009 /nfs/dbraw/zinc/45/10/09/342451009.db2.gz BCRSLEYQDWHENB-UHFFFAOYSA-N 1 0 297.406 1.883 50 30 CDEARO N#C[C@@H]1CCC[C@H]([NH2+]CCS(=O)(=O)NCC2CCC2)C1 ZINC000192987662 342469626 /nfs/dbraw/zinc/46/96/26/342469626.db2.gz UPLGITQIKPJLEM-KGLIPLIRSA-N 1 0 299.440 1.378 50 30 CDEARO N#Cc1ccc(F)cc1C[NH2+]C1(CCO)CCOCC1 ZINC000095976172 185050836 /nfs/dbraw/zinc/05/08/36/185050836.db2.gz AAIKOOPJTRYSLI-UHFFFAOYSA-N 1 0 278.327 1.719 50 30 CDEARO CNC(NCc1ccccc1-n1ccc(C)n1)=[NH+]C ZINC000195542168 342626681 /nfs/dbraw/zinc/62/66/81/342626681.db2.gz ZKOPWKHYTMKEFI-UHFFFAOYSA-N 1 0 257.341 1.476 50 30 CDEARO C=CCC[C@@H](C)[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000195561729 342628485 /nfs/dbraw/zinc/62/84/85/342628485.db2.gz GMZXFUCCILMABE-DGCLKSJQSA-N 1 0 262.357 1.470 50 30 CDEARO C[C@@H]1[C@@H](NC(=[NH2+])N2CCOCC2)C[C@@H]1c1ccccc1 ZINC000097228182 342217453 /nfs/dbraw/zinc/21/74/53/342217453.db2.gz XVNHBOJDWQVQAZ-QEJZJMRPSA-N 1 0 273.380 1.826 50 30 CDEARO CNC(=O)CC[C@@H]1CCC[N@H+](Cc2cc(C#N)c(C)[nH]2)C1 ZINC000584889751 349348938 /nfs/dbraw/zinc/34/89/38/349348938.db2.gz UPKZYTXOGWOTDU-ZDUSSCGKSA-N 1 0 288.395 1.933 50 30 CDEARO C[C@H]1CCNC(=O)[C@H]1[NH2+]Cc1ccc(F)c(C#N)c1 ZINC000193584446 362975436 /nfs/dbraw/zinc/97/54/36/362975436.db2.gz BOFCXBQLGFFPRP-ZANVPECISA-N 1 0 261.300 1.312 50 30 CDEARO N#Cc1ccc(C(=O)N2CCC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000019953046 283124140 /nfs/dbraw/zinc/12/41/40/283124140.db2.gz LOTXAZYOKZYUKJ-OAHLLOKOSA-N 1 0 269.348 1.869 50 30 CDEARO N#C[C@@H](c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000019272800 356478693 /nfs/dbraw/zinc/47/86/93/356478693.db2.gz RLYXNVNKALGHIG-LBPRGKRZSA-N 1 0 280.169 1.919 50 30 CDEARO C=CCOc1ccc(C[NH2+]CCN(C)C)cc1OC ZINC000019871923 356511900 /nfs/dbraw/zinc/51/19/00/356511900.db2.gz ZRILVSQHRWXPDS-UHFFFAOYSA-N 1 0 264.369 1.911 50 30 CDEARO N#CCC(=O)N1CCN(c2cc[nH+]c3ccccc32)CC1 ZINC000408523586 359931020 /nfs/dbraw/zinc/93/10/20/359931020.db2.gz TVENTFGKNSCEGI-UHFFFAOYSA-N 1 0 280.331 1.797 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SC[C@H]1CCCOC1 ZINC000426536570 361006890 /nfs/dbraw/zinc/00/68/90/361006890.db2.gz WSZMVHYIPZRDIE-JTQLQIEISA-N 1 0 268.386 1.442 50 30 CDEARO C#CCOc1ccc(C[NH2+][C@H](C)CC(=O)NC)cc1 ZINC000295213085 369658625 /nfs/dbraw/zinc/65/86/25/369658625.db2.gz LWNOSRGHROAAEB-GFCCVEGCSA-N 1 0 260.337 1.313 50 30 CDEARO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCOc1ccc(C#N)cc1 ZINC000027566526 373754750 /nfs/dbraw/zinc/75/47/50/373754750.db2.gz JPCHGRPALJRVAE-OAHLLOKOSA-N 1 0 287.363 1.490 50 30 CDEARO CC(C)C[NH+]1CCC(CNC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000299759118 373928355 /nfs/dbraw/zinc/92/83/55/373928355.db2.gz OGKCKSRORNJQIJ-UHFFFAOYSA-N 1 0 288.395 1.984 50 30 CDEARO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2CC(N)=O)c1 ZINC000215264862 374244038 /nfs/dbraw/zinc/24/40/38/374244038.db2.gz IQNLNDDCBCLGJO-CQSZACIVSA-N 1 0 257.337 1.788 50 30 CDEARO CN(C)C(=[NH+]C[C@H]1CCN(c2ccccc2)C1)N(C)C ZINC000104172604 374248964 /nfs/dbraw/zinc/24/89/64/374248964.db2.gz UWGIQEQWOFRPQC-CQSZACIVSA-N 1 0 274.412 1.992 50 30 CDEARO COCC[N@H+](C)CCCNc1cc(C)nc(C)c1C#N ZINC000095972252 375045312 /nfs/dbraw/zinc/04/53/12/375045312.db2.gz WBMGAXAZXDOWRH-UHFFFAOYSA-N 1 0 276.384 1.950 50 30 CDEARO OCCC#Cc1ccc([C@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000065398816 378508094 /nfs/dbraw/zinc/50/80/94/378508094.db2.gz OQLRATVXWVRRJF-OAHLLOKOSA-N 1 0 267.332 1.379 50 30 CDEARO CCCOCc1ccccc1CNC(=[NH2+])N1CCOCC1 ZINC000095948336 256881777 /nfs/dbraw/zinc/88/17/77/256881777.db2.gz VJHYSUFQFSUVKC-UHFFFAOYSA-N 1 0 291.395 1.760 50 30 CDEARO CC(C)C[C@](C)(C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1 ZINC000096483219 390526525 /nfs/dbraw/zinc/52/65/25/390526525.db2.gz TZHHQKMAEHGDGE-CQSZACIVSA-N 1 0 295.408 1.600 50 30 CDEARO C[n+]1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000004822315 391150396 /nfs/dbraw/zinc/15/03/96/391150396.db2.gz CLKKQXYCJMVJFE-UHFFFAOYSA-N 1 0 250.277 1.974 50 30 CDEARO C[NH2+]C1(c2nnnn2-c2ccccc2C#N)CCCCC1 ZINC000035170821 172027991 /nfs/dbraw/zinc/02/79/91/172027991.db2.gz XRRLWZXNVBVDLQ-UHFFFAOYSA-N 1 0 282.351 1.913 50 30 CDEARO C=CCOc1ccccc1CNC(=[NH2+])N1CCOCC1 ZINC000252508164 329529167 /nfs/dbraw/zinc/52/91/67/329529167.db2.gz XEWDWCJEBKEEGP-UHFFFAOYSA-N 1 0 275.352 1.398 50 30 CDEARO C=CC[N@+]12COC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)OC2 ZINC000245246084 329697724 /nfs/dbraw/zinc/69/77/24/329697724.db2.gz HSVKZHCWWVPPMF-OFQRWUPVSA-N 1 0 277.300 1.983 50 30 CDEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCC[C@@H](O)C2)nc1C ZINC000670443495 482988656 /nfs/dbraw/zinc/98/86/56/482988656.db2.gz LQAPLLKFYRQRGM-OAHLLOKOSA-N 1 0 288.395 1.829 50 30 CDEARO COc1ccccc1OCC#CC[NH2+]C[C@@H]1CCCO1 ZINC000004840128 735929692 /nfs/dbraw/zinc/92/96/92/735929692.db2.gz OTMARELRHWWDCA-AWEZNQCLSA-N 1 0 275.348 1.846 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[N@@H+](CC)C[C@H]2C)N=N1 ZINC000952881444 910447849 /nfs/dbraw/zinc/44/78/49/910447849.db2.gz LYIWIAIDAAGYAV-CYBMUJFWSA-N 1 0 276.384 1.895 50 30 CDEARO COCCC1(CNC(=[NH2+])N2CCOCC2)CCCCC1 ZINC000187057565 342485420 /nfs/dbraw/zinc/48/54/20/342485420.db2.gz VSYWEJNYNHEFGS-UHFFFAOYSA-N 1 0 283.416 1.620 50 30 CDEARO CNC(NCc1ccccc1OCC(F)(F)F)=[NH+]C ZINC000097000452 185149635 /nfs/dbraw/zinc/14/96/35/185149635.db2.gz QROJQOAOALZWRQ-UHFFFAOYSA-N 1 0 275.274 1.923 50 30 CDEARO CC#CC[C@@H](CO)[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000585118362 362047910 /nfs/dbraw/zinc/04/79/10/362047910.db2.gz LPRVXMXBNXQAAF-LBPRGKRZSA-N 1 0 277.393 1.877 50 30 CDEARO C=C(C)C[N@H+]1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000257366363 346766177 /nfs/dbraw/zinc/76/61/77/346766177.db2.gz UTVHJMIUHNLQFY-DZGCQCFKSA-N 1 0 265.401 1.047 50 30 CDEARO COC(=O)[C@@H]1C[C@@H](O)[C@@H]([N@H+](C)Cc2ccc(C#N)cc2)C1 ZINC000110653720 186311049 /nfs/dbraw/zinc/31/10/49/186311049.db2.gz XORZERFBBBOXQA-SOUVJXGZSA-N 1 0 288.347 1.303 50 30 CDEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH2+]CC(=O)NCC#N ZINC000097373731 356094720 /nfs/dbraw/zinc/09/47/20/356094720.db2.gz MFYFGRDBJXXPGD-FRRDWIJNSA-N 1 0 251.374 1.677 50 30 CDEARO Cc1n(C)cc[n+]1CC(=O)c1ccc2c(c1)OCCO2 ZINC000012406505 356297822 /nfs/dbraw/zinc/29/78/22/356297822.db2.gz OGGWDLQQBHOKRA-UHFFFAOYSA-N 1 0 273.312 1.275 50 30 CDEARO CC[NH+]1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000019846929 359093802 /nfs/dbraw/zinc/09/38/02/359093802.db2.gz RRJMDPLOLIGYDP-ZDUSSCGKSA-N 1 0 286.379 1.523 50 30 CDEARO CC(C)N(CC(N)=O)Cc1cnc(Cl)c(C#N)c1 ZINC000408519080 359911945 /nfs/dbraw/zinc/91/19/45/359911945.db2.gz XWEWTAHVVCSDER-UHFFFAOYSA-N 1 0 266.732 1.302 50 30 CDEARO Cn1cccc1[C@@H](CNC(=O)c1ccc(C#N)cc1)[NH+](C)C ZINC000011846543 360349363 /nfs/dbraw/zinc/34/93/63/360349363.db2.gz NVIGOCLUZQENDV-MRXNPFEDSA-N 1 0 296.374 1.929 50 30 CDEARO C=C(C)CN(CC)C(=O)CN1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000089960946 366985479 /nfs/dbraw/zinc/98/54/79/366985479.db2.gz KJIHSWIKKQYBRX-LSDHHAIUSA-N 1 0 279.428 1.580 50 30 CDEARO CCCOc1ccc(CNC(=[NH2+])N2CCOCC2)cc1 ZINC000104163801 374234090 /nfs/dbraw/zinc/23/40/90/374234090.db2.gz ZOUVTQRWKYBIAE-UHFFFAOYSA-N 1 0 277.368 1.622 50 30 CDEARO CNC(NCc1nc(-c2cccc(Cl)c2)no1)=[NH+]C ZINC000115927393 374433747 /nfs/dbraw/zinc/43/37/47/374433747.db2.gz ZWIYJZQHBWHFDU-UHFFFAOYSA-N 1 0 279.731 1.685 50 30 CDEARO CC(C)(C)[S@](=O)CCNC(=[NH2+])N1CCCCCC1 ZINC000195539994 130745603 /nfs/dbraw/zinc/74/56/03/130745603.db2.gz OKKNSOXPGSMYTF-GOSISDBHSA-N 1 0 273.446 1.724 50 30 CDEARO CCCCCCCCNC(=[NH2+])NCCS(C)(=O)=O ZINC000100841267 397744472 /nfs/dbraw/zinc/74/44/72/397744472.db2.gz VIKLNZNJCYBBHW-UHFFFAOYSA-N 1 0 277.434 1.296 50 30 CDEARO N#CCn1c(C[n+]2ccccc2)nc2ccccc2c1=O ZINC000003336047 169880389 /nfs/dbraw/zinc/88/03/89/169880389.db2.gz HVOSOACUOJJYNM-UHFFFAOYSA-N 1 0 277.307 1.256 50 30 CDEARO N#Cc1cccc(CSc2nc(N)cc(N)[nH+]2)c1 ZINC000007692718 170297672 /nfs/dbraw/zinc/29/76/72/170297672.db2.gz VVPWYWWUJQEMDX-UHFFFAOYSA-N 1 0 257.322 1.805 50 30 CDEARO Cc1ccc(S(=O)(=O)O[C@@H]2C[N+]3(C)CCC2CC3)cc1 ZINC000001834253 280933391 /nfs/dbraw/zinc/93/33/91/280933391.db2.gz BPUSYCAGXQEXCT-OGVSOVDVSA-N 1 0 296.412 1.939 50 30 CDEARO N#CCCC[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002145029 303150372 /nfs/dbraw/zinc/15/03/72/303150372.db2.gz SDLAAVSKTBAHSQ-QWHCGFSZSA-N 1 0 257.337 1.571 50 30 biogenic CDEARO C[N@@H+]1CC[C@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@H]21 ZINC000077439988 483502215 /nfs/dbraw/zinc/50/22/15/483502215.db2.gz OBDJXXZOWMOGDA-XJKSGUPXSA-N 1 0 282.391 1.972 50 30 CDEARO CCN(CC)CC[NH2+]C[C@H](O)COc1ccc(C#N)cc1 ZINC000022038767 520687411 /nfs/dbraw/zinc/68/74/11/520687411.db2.gz BXAIYNVDJZURBM-HNNXBMFYSA-N 1 0 291.395 1.229 50 30 CDEARO Cc1c(C[NH2+]CCN2CCCC[C@H]2CO)cc(C#N)n1C ZINC000952969224 737211535 /nfs/dbraw/zinc/21/15/35/737211535.db2.gz BYMCYPFOLRMJBX-HNNXBMFYSA-N 1 0 290.411 1.142 50 30 CDEARO Cc1ccc(Cn2cc(O[C@@H]3COC[C@@H]3[NH3+])cn2)cc1C#N ZINC000685943570 539046050 /nfs/dbraw/zinc/04/60/50/539046050.db2.gz YRMAOWJKEDEECU-JKSUJKDBSA-N 1 0 298.346 1.216 50 30 CDEARO COCC[C@]1(CO)CCC[N@H+](Cc2cc(C#N)n(C)c2)C1 ZINC000091468247 180164916 /nfs/dbraw/zinc/16/49/16/180164916.db2.gz VTIAUZSYHXTPCG-MRXNPFEDSA-N 1 0 291.395 1.508 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2cc(C#N)ccc2F)C[C@H]1C ZINC000106840914 186139737 /nfs/dbraw/zinc/13/97/37/186139737.db2.gz WZVATMDGTVDCRL-OLZOCXBDSA-N 1 0 291.370 1.584 50 30 CDEARO C=CCc1cc(OC)ccc1OCC[NH2+]CCO ZINC000003461172 356204470 /nfs/dbraw/zinc/20/44/70/356204470.db2.gz FQPRWFWTGSFTPV-UHFFFAOYSA-N 1 0 251.326 1.384 50 30 CDEARO Cc1nc(NC(=N)N)nc2ccc3ccccc3c12 ZINC000019864878 356511061 /nfs/dbraw/zinc/51/10/61/356511061.db2.gz RGFKZORXYSZRTQ-UHFFFAOYSA-N 1 0 251.293 1.996 50 30 CDEARO CC(C)[C@@H](O)C[NH+]1CCN(c2ccsc2C#N)CC1 ZINC000595636767 358649552 /nfs/dbraw/zinc/64/95/52/358649552.db2.gz IWVDWWCWIHLGRM-ZDUSSCGKSA-N 1 0 279.409 1.759 50 30 CDEARO CN(C)C(=[NH+]CCCCNc1ccccn1)N(C)C ZINC000095948360 358797277 /nfs/dbraw/zinc/79/72/77/358797277.db2.gz ABDWMDFLABFPNA-UHFFFAOYSA-N 1 0 263.389 1.753 50 30 CDEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F ZINC000128373966 366518505 /nfs/dbraw/zinc/51/85/05/366518505.db2.gz GUPZGKPEHQJPOC-AXFHLTTASA-N 1 0 267.291 1.701 50 30 CDEARO CC(=O)N1CC[C@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@@H](C)C1 ZINC000089536565 360357614 /nfs/dbraw/zinc/35/76/14/360357614.db2.gz YRLVAHFKAVQHIP-ZBEGNZNMSA-N 1 0 288.395 1.552 50 30 CDEARO Cc1cc(C)c(C#N)c(N2CCN(C)[C@@H](CCO)C2)n1 ZINC000032533096 360996844 /nfs/dbraw/zinc/99/68/44/360996844.db2.gz LNULEKOYFJOLBU-ZDUSSCGKSA-N 1 0 274.368 1.073 50 30 CDEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]C[C@H](C)O)c1=O ZINC000012449872 361276553 /nfs/dbraw/zinc/27/65/53/361276553.db2.gz MDQAAWBVQYTDJK-ZDUSSCGKSA-N 1 0 286.375 1.966 50 30 CDEARO C=CCCC(=O)NCC1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000618255966 364035109 /nfs/dbraw/zinc/03/51/09/364035109.db2.gz LNKYFMUYVIHKCO-CQSZACIVSA-N 1 0 266.385 1.570 50 30 CDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C[NH3+])cc1 ZINC000089107799 368991761 /nfs/dbraw/zinc/99/17/61/368991761.db2.gz SNOISXPAVHYUOW-OCCSQVGLSA-N 1 0 293.392 1.354 50 30 CDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C[NH3+])cc1 ZINC000089107800 368992091 /nfs/dbraw/zinc/99/20/91/368992091.db2.gz SNOISXPAVHYUOW-GXTWGEPZSA-N 1 0 293.392 1.354 50 30 CDEARO C[C@H](CC[NH+]1CCN(C)CC1)Nc1ncccc1C#N ZINC000274443616 374674160 /nfs/dbraw/zinc/67/41/60/374674160.db2.gz HGFDLISFFGUMKV-CYBMUJFWSA-N 1 0 273.384 1.391 50 30 CDEARO O=C(C[N+]12CCC(CC1)[C@@H](O)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001906603 377613352 /nfs/dbraw/zinc/61/33/52/377613352.db2.gz FJBTYBSYEYVQHH-VXKCQOAXSA-N 1 0 291.327 1.379 50 30 CDEARO CC(C)c1nc(N2CC[NH2+]CC2)c(C#N)c2c1CCC2 ZINC000005267072 390947756 /nfs/dbraw/zinc/94/77/56/390947756.db2.gz DKFRYUKABCHRMA-UHFFFAOYSA-N 1 0 270.380 1.975 50 30 CDEARO C#C[C@H](NC(=O)N[C@@H]1CCC[N@@H+](CC)C1)C(C)C ZINC000252487290 131135440 /nfs/dbraw/zinc/13/54/40/131135440.db2.gz HTXKSHMDMOHWRA-OLZOCXBDSA-N 1 0 251.374 1.428 50 30 CDEARO N#Cc1ccc(NC[C@H]2CC[N@H+](CCn3cccn3)C2)nc1 ZINC000065502654 392883927 /nfs/dbraw/zinc/88/39/27/392883927.db2.gz PTTLFMFWFGSWNY-OAHLLOKOSA-N 1 0 296.378 1.584 50 30 CDEARO C=CCn1cc(C[NH2+][C@H](C)Cc2cnccn2)c(C)n1 ZINC000055131229 392865351 /nfs/dbraw/zinc/86/53/51/392865351.db2.gz ATWHYALNENEJQB-GFCCVEGCSA-N 1 0 271.368 1.888 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N[C@H](C(=O)OC)C(C)(C)C)CC1 ZINC000096416839 393183515 /nfs/dbraw/zinc/18/35/15/393183515.db2.gz VXNNNRVUMSQKCW-CYBMUJFWSA-N 1 0 294.395 1.036 50 30 CDEARO C[N@@H+]1CC[C@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@H]2C1 ZINC000272699215 263008186 /nfs/dbraw/zinc/00/81/86/263008186.db2.gz YIRGTKZLMVPVKV-HOCLYGCPSA-N 1 0 283.375 1.919 50 30 CDEARO C=CC[N@H+]1CCC[C@H]1C(=O)NCc1cccc(CO)c1 ZINC000534631145 328331359 /nfs/dbraw/zinc/33/13/59/328331359.db2.gz VEQWSXBDWORWSY-HNNXBMFYSA-N 1 0 274.364 1.446 50 30 CDEARO COc1cccc(CCCNC(=[NH2+])N2CCOCC2)c1 ZINC000252497305 329529071 /nfs/dbraw/zinc/52/90/71/329529071.db2.gz QDGNISPKWQDHER-UHFFFAOYSA-N 1 0 277.368 1.275 50 30 CDEARO CN(CCCC[NH+]1CCOCC1)c1cccc(C#N)n1 ZINC000670440845 482985304 /nfs/dbraw/zinc/98/53/04/482985304.db2.gz SWGXLYLVCVGJPM-UHFFFAOYSA-N 1 0 274.368 1.502 50 30 CDEARO CCC#CC[NH+]1CCC(CNC(=O)c2cscn2)CC1 ZINC000952982420 742324037 /nfs/dbraw/zinc/32/40/37/742324037.db2.gz HAMUQXSFYMSEBD-UHFFFAOYSA-N 1 0 291.420 1.998 50 30 CDEARO CO[C@@H]1CCC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000230323376 918895527 /nfs/dbraw/zinc/89/55/27/918895527.db2.gz IUOYUVVMDRNZTL-MRXNPFEDSA-N 1 0 259.349 1.641 50 30 CDEARO C[C@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@H+](C)C[C@@H]1C ZINC000107580684 398155175 /nfs/dbraw/zinc/15/51/75/398155175.db2.gz IMCIVMADZDJVGQ-UONOGXRCSA-N 1 0 292.427 1.353 50 30 CDEARO CC(C)(C#N)c1ccccc1C[NH2+]C(C)(CO)CO ZINC000095978745 185052815 /nfs/dbraw/zinc/05/28/15/185052815.db2.gz HCVNDFDCMMEVDZ-UHFFFAOYSA-N 1 0 262.353 1.321 50 30 CDEARO CC(C)(CNC(=[NH2+])N1CCOCC1)Oc1ccccc1 ZINC000195535124 342626551 /nfs/dbraw/zinc/62/65/51/342626551.db2.gz MGIIRCPWMKYMPP-UHFFFAOYSA-N 1 0 277.368 1.491 50 30 CDEARO Cn1ccnc1CN1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065517678 361910647 /nfs/dbraw/zinc/91/06/47/361910647.db2.gz ACJSSQLFCYKXRK-ZDUSSCGKSA-N 1 0 296.378 1.621 50 30 CDEARO Cn1cc(C[N@H+](C)CCOc2ccc(C#N)cc2)cn1 ZINC000024240976 361912757 /nfs/dbraw/zinc/91/27/57/361912757.db2.gz HVLYQIWSXBUSHO-UHFFFAOYSA-N 1 0 270.336 1.803 50 30 CDEARO N#Cc1ccc(N2CCC[C@H](C[N@H+]3CC[C@@H](O)C3)C2)nc1 ZINC000585132631 342215236 /nfs/dbraw/zinc/21/52/36/342215236.db2.gz HIVHARBXBXKQQN-HUUCEWRRSA-N 1 0 286.379 1.236 50 30 CDEARO CN(C)/C=[NH+]/c1sc2c(c1C(N)=O)CCCC2 ZINC000100891783 539160985 /nfs/dbraw/zinc/16/09/85/539160985.db2.gz KXHDYJJYVADCBE-VGOFMYFVSA-N 1 0 251.355 1.947 50 30 CDEARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000007016303 362193441 /nfs/dbraw/zinc/19/34/41/362193441.db2.gz KSOHMLRYHIBOBT-JMSVASOKSA-N 1 0 263.385 1.773 50 30 CDEARO N#Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000001885723 355954860 /nfs/dbraw/zinc/95/48/60/355954860.db2.gz OHCZDXRNLRPLHK-UHFFFAOYSA-N 1 0 291.286 1.835 50 30 CDEARO COC(=O)c1scc(S(C)(=O)=O)c1/[NH+]=C/N(C)C ZINC000004344838 356028192 /nfs/dbraw/zinc/02/81/92/356028192.db2.gz XJADXKLWKCJRDP-IZZDOVSWSA-N 1 0 290.366 1.160 50 30 CDEARO CC(C)[NH+]1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC1 ZINC000028973412 356728967 /nfs/dbraw/zinc/72/89/67/356728967.db2.gz WRMBSDYPQJMQLZ-HNNXBMFYSA-N 1 0 280.416 1.067 50 30 CDEARO CCNC(NC[C@@H]1COC2(CCCC2)O1)=[NH+]CC ZINC000097230607 358049058 /nfs/dbraw/zinc/04/90/58/358049058.db2.gz DUNJAHJNUWRNES-LLVKDONJSA-N 1 0 255.362 1.247 50 30 CDEARO COC(=O)c1cccc(CN2CCC[C@@H]2CO)c1C#N ZINC000089406961 359159369 /nfs/dbraw/zinc/15/93/69/359159369.db2.gz AGGVHUGAWUMIFT-GFCCVEGCSA-N 1 0 274.320 1.302 50 30 CDEARO COCC[NH+]1CCC(CNC(=O)C2(C#N)CCCC2)CC1 ZINC000089414157 359281875 /nfs/dbraw/zinc/28/18/75/359281875.db2.gz VFYSUQIGUMNIJX-UHFFFAOYSA-N 1 0 293.411 1.545 50 30 CDEARO CN(CCC#N)C(=O)C[N@@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000248037500 360326781 /nfs/dbraw/zinc/32/67/81/360326781.db2.gz VASWBYITXIPOQT-KGLIPLIRSA-N 1 0 263.385 1.871 50 30 CDEARO CC#CC(=O)N1CCC[C@@H]([N@H+](CC)Cc2ccncc2)C1 ZINC000011937130 361262360 /nfs/dbraw/zinc/26/23/60/361262360.db2.gz HSNYGMHJXMMLGA-MRXNPFEDSA-N 1 0 285.391 1.918 50 30 CDEARO N#Cc1ccc(NC[C@@H]2CCN([C@@H]3CCOC3=O)C2)nc1 ZINC000065474842 374269518 /nfs/dbraw/zinc/26/95/18/374269518.db2.gz FVMFWCNGJFSSHM-QWHCGFSZSA-N 1 0 286.335 1.003 50 30 CDEARO N#Cc1cc(Br)cnc1N1CC[NH2+]CC1 ZINC000211562309 391073726 /nfs/dbraw/zinc/07/37/26/391073726.db2.gz MVDFQHJUKFJREE-UHFFFAOYSA-N 1 0 267.130 1.125 50 30 CDEARO N#Cc1ccc(NC(=O)N2CCO[C@H](CC[NH3+])C2)c(F)c1 ZINC000299796850 398134893 /nfs/dbraw/zinc/13/48/93/398134893.db2.gz PWZOLVJSROYXME-LLVKDONJSA-N 1 0 292.314 1.279 50 30 CDEARO Cc1ccc(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000006622053 170220033 /nfs/dbraw/zinc/22/00/33/170220033.db2.gz NKSDQMJJJDHSNF-UHFFFAOYSA-N 1 0 257.297 1.445 50 30 CDEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1cc(C#N)c[nH]1 ZINC000175749824 289143601 /nfs/dbraw/zinc/14/36/01/289143601.db2.gz MERMCHLJUJBCRX-CYBMUJFWSA-N 1 0 290.367 1.069 50 30 CDEARO CCCn1ccnc1CN1CCCn2nc(C#N)cc2C1 ZINC000670454118 483025157 /nfs/dbraw/zinc/02/51/57/483025157.db2.gz GIYIBNJYANXUMQ-UHFFFAOYSA-N 1 0 284.367 1.767 50 30 CDEARO C=CCN(Cc1ccccc1C)C(=O)[C@@H](N)CC[NH3+] ZINC000055183004 518786393 /nfs/dbraw/zinc/78/63/93/518786393.db2.gz DMBDLYMIDCCSTB-AWEZNQCLSA-N 1 0 261.369 1.186 50 30 CDEARO C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1 ZINC000003638830 525357038 /nfs/dbraw/zinc/35/70/38/525357038.db2.gz YXDXKMMGUBITHS-UHFFFAOYSA-N 1 0 278.372 1.639 50 30 CDEARO CC[C@@H](C(=O)NCc1ccc(C#N)cc1)[N@H+](C)CC ZINC000952970511 615382301 /nfs/dbraw/zinc/38/23/01/615382301.db2.gz RZILOZWGSLPSJN-AWEZNQCLSA-N 1 0 259.353 1.905 50 30 CDEARO N#Cc1cccc(C[NH2+]CC[S@](=O)C(F)(F)F)c1 ZINC000585116548 930966959 /nfs/dbraw/zinc/96/69/59/930966959.db2.gz AKZJOMKQWIWHQB-SFHVURJKSA-N 1 0 276.283 1.916 50 30 CDEARO C=CCC[C@@H](O)C[N@H+]1CCCC[C@@H](N2CCN(C)CC2)C1 ZINC000095995345 185060699 /nfs/dbraw/zinc/06/06/99/185060699.db2.gz QCOKWFIBDAPMRV-IAGOWNOFSA-N 1 0 295.471 1.415 50 30 CDEARO C[NH+]=C(NCCOC)N1CC[C@@H](c2ccc(OC)cc2)C1 ZINC000097212842 342217445 /nfs/dbraw/zinc/21/74/45/342217445.db2.gz ZDLZXLVNLJJNOT-CQSZACIVSA-N 1 0 291.395 1.706 50 30 CDEARO C=CC[NH2+][C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000018078004 365798515 /nfs/dbraw/zinc/79/85/15/365798515.db2.gz FVMYHMMRKUWNSY-NSHDSACASA-N 1 0 264.712 1.748 50 30 CDEARO C[NH+](C)C[C@H]1C[C@H](CO)CN(Cc2cccc(C#N)c2)C1 ZINC000092081063 180319696 /nfs/dbraw/zinc/31/96/96/180319696.db2.gz URGDUEOYPAMZOJ-SJORKVTESA-N 1 0 287.407 1.550 50 30 CDEARO C[C@H](C(=O)c1ccc(Cl)cc1Cl)[n+]1cn(N)cn1 ZINC000013763570 356356990 /nfs/dbraw/zinc/35/69/90/356356990.db2.gz FFRXXUKMRRXBIN-SSDOTTSWSA-N 1 0 286.142 1.635 50 30 CDEARO Cc1ccc(-c2c[n+]3ccccc3n2CC(N)=O)cc1 ZINC000017179693 356455383 /nfs/dbraw/zinc/45/53/83/356455383.db2.gz PKAFFSLNEAAPMB-UHFFFAOYSA-O 1 0 266.324 1.688 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1ccc(=O)n(C)c1 ZINC000095429443 357366939 /nfs/dbraw/zinc/36/69/39/357366939.db2.gz VCRIHMWXDPKYHK-ZDUSSCGKSA-N 1 0 290.363 1.276 50 30 CDEARO Cn1cc(N2CC[C@H]([NH2+]Cc3cccc(C#N)c3)C2=O)cn1 ZINC000111372037 374185305 /nfs/dbraw/zinc/18/53/05/374185305.db2.gz KUSYEWZZRVGJSS-HNNXBMFYSA-N 1 0 295.346 1.187 50 30 CDEARO CCCCCN1c2ccccc2C(=NNC(N)=[NH2+])C1=O ZINC000606347490 375818443 /nfs/dbraw/zinc/81/84/43/375818443.db2.gz GQRJPBFPGZEAPE-UHFFFAOYSA-N 1 0 273.340 1.411 50 30 CDEARO COc1ccc2[nH]cc(CC[NH2+]CCNCCS)c2c1 ZINC000032451079 375953155 /nfs/dbraw/zinc/95/31/55/375953155.db2.gz WVYXTZQWVFUGLW-UHFFFAOYSA-N 1 0 293.436 1.828 50 30 biogenic CDEARO N#Cc1ccnc(N2CC[NH+](CCc3ccccn3)CC2)c1 ZINC000025940656 378641021 /nfs/dbraw/zinc/64/10/21/378641021.db2.gz TVAGZDBYVCTPHJ-UHFFFAOYSA-N 1 0 293.374 1.713 50 30 CDEARO CN(CCNC(=[NH2+])N1CCCCC1)C(=O)OC(C)(C)C ZINC000195529984 130745713 /nfs/dbraw/zinc/74/57/13/130745713.db2.gz PITZWZOIWCPJCN-UHFFFAOYSA-N 1 0 284.404 1.654 50 30 CDEARO C=CCc1cc(C(=O)NCC[NH+](C)C)ccc1OC ZINC000010111687 170397849 /nfs/dbraw/zinc/39/78/49/170397849.db2.gz FGTOKZMTVCAGBC-UHFFFAOYSA-N 1 0 262.353 1.715 50 30 CDEARO C=CCNc1nc(CC2CC2)nc2c1CC[NH2+]CC2 ZINC000072425879 176401380 /nfs/dbraw/zinc/40/13/80/176401380.db2.gz FBLIKCWOHBKWMG-UHFFFAOYSA-N 1 0 258.369 1.715 50 30 CDEARO CC(C)c1c[n+]2cccc(C(=O)ON(C)C)c2n1C ZINC000000387449 275758031 /nfs/dbraw/zinc/75/80/31/275758031.db2.gz CCAZXIPBCXWWJC-UHFFFAOYSA-N 1 0 262.333 1.521 50 30 CDEARO CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)C3CC[N+](C)(CC3)[C@@H]1C2 ZINC000000542665 278184380 /nfs/dbraw/zinc/18/43/80/278184380.db2.gz IBNCOQGTIBFHBE-XMYSTRIESA-N 1 0 292.399 1.977 50 30 CDEARO Cc1cc(C#N)c(NCCC[N@@H+]2CCC[C@H](O)C2)nc1C ZINC000670443494 482988120 /nfs/dbraw/zinc/98/81/20/482988120.db2.gz LQAPLLKFYRQRGM-HNNXBMFYSA-N 1 0 288.395 1.829 50 30 CDEARO N#Cc1nccnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000670455784 483033794 /nfs/dbraw/zinc/03/37/94/483033794.db2.gz KXACBJWWVYEJLZ-CYBMUJFWSA-N 1 0 271.368 1.660 50 30 CDEARO C=CCNc1ccccc1C(=O)NC[C@@H]1CC[N@@H+](C)C1 ZINC000067850572 518962963 /nfs/dbraw/zinc/96/29/63/518962963.db2.gz UOUHUKSLDRZRHL-ZDUSSCGKSA-N 1 0 273.380 1.966 50 30 CDEARO C=CCn1cc(C[N@H+]2CC[C@@H](N(CC)C(C)=O)C2)c(C)n1 ZINC000055415026 519281747 /nfs/dbraw/zinc/28/17/47/519281747.db2.gz SVEQJFNILHQRIM-MRXNPFEDSA-N 1 0 290.411 1.820 50 30 CDEARO C=CCNC(NC[C@H]1COc2ccccc2O1)=[NH+]C ZINC000095350546 753580006 /nfs/dbraw/zinc/58/00/06/753580006.db2.gz YKKPHSGTVHPXBF-NSHDSACASA-N 1 0 261.325 1.177 50 30 CDEARO N#Cc1ccnc(NCC[N@H+]2CCCC[C@@H]2CO)c1 ZINC000952860198 910413377 /nfs/dbraw/zinc/41/33/77/910413377.db2.gz HNYWMOXABMMTFV-CYBMUJFWSA-N 1 0 260.341 1.212 50 30 CDEARO C[C@@H](c1ccccn1)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000097022598 230386568 /nfs/dbraw/zinc/38/65/68/230386568.db2.gz FWPSHEKRYAWFPA-LRDDRELGSA-N 1 0 286.379 1.883 50 30 CDEARO N#Cc1nccnc1N[C@H]1CCCN(Cc2cccnc2)C1 ZINC000584902877 341986984 /nfs/dbraw/zinc/98/69/84/341986984.db2.gz DEXQDEUIVWJVPN-AWEZNQCLSA-N 1 0 294.362 1.820 50 30 CDEARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1cc(C#N)ccn1 ZINC000220518029 230397528 /nfs/dbraw/zinc/39/75/28/230397528.db2.gz ZBQGFRQZAAPDRL-YXCITZCRSA-N 1 0 258.325 1.083 50 30 CDEARO N#Cc1cccc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1 ZINC000299776268 283205963 /nfs/dbraw/zinc/20/59/63/283205963.db2.gz MKHXJTSCOKUNFW-HOTGVXAUSA-N 1 0 295.346 1.496 50 30 CDEARO CC[N@@H+]1CCC[C@@H]1CNc1ncnc2c1cnn2CCC#N ZINC000097200258 358188600 /nfs/dbraw/zinc/18/86/00/358188600.db2.gz WZJLDHOMTKTUGM-GFCCVEGCSA-N 1 0 299.382 1.636 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccccc1F ZINC000036096255 360910961 /nfs/dbraw/zinc/91/09/61/360910961.db2.gz GLKVDKXTNQZMGF-OAHLLOKOSA-N 1 0 297.370 1.838 50 30 CDEARO N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@H](O)C1 ZINC000024166912 361062630 /nfs/dbraw/zinc/06/26/30/361062630.db2.gz GHIGRSZZGVXRBZ-NSHDSACASA-N 1 0 279.365 1.405 50 30 CDEARO O=C(C[n+]1cccc(C=NO)c1)NC(=O)Nc1ccccc1 ZINC000252678315 372224689 /nfs/dbraw/zinc/22/46/89/372224689.db2.gz DSIUHYFOXQALCD-UHFFFAOYSA-O 1 0 299.310 1.131 50 30 CDEARO C=CCCO[C@@H](C)C(=O)NC1(C#N)CC[NH+](C)CC1 ZINC000095381656 374894098 /nfs/dbraw/zinc/89/40/98/374894098.db2.gz PSRWNCJESPJBKR-LBPRGKRZSA-N 1 0 265.357 1.072 50 30 CDEARO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)c1C ZINC000215481864 375667467 /nfs/dbraw/zinc/66/74/67/375667467.db2.gz RFPUTDOKKJSUBN-ZDUSSCGKSA-N 1 0 286.383 1.875 50 30 CDEARO N#CC1(c2ccccc2)CC[NH+](C[C@H]2COCCO2)CC1 ZINC000244564071 391343998 /nfs/dbraw/zinc/34/39/98/391343998.db2.gz CMBIWXCWIGUJRU-INIZCTEOSA-N 1 0 286.375 1.959 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OCOCC#CCOC ZINC000004819879 170023400 /nfs/dbraw/zinc/02/34/00/170023400.db2.gz GPCHTEPSNLFZMH-HNNXBMFYSA-N 1 0 267.369 1.361 50 30 CDEARO CC(=O)c1ccc(NC(=O)C[n+]2ccn(C)c2)cc1 ZINC000005613538 170119642 /nfs/dbraw/zinc/11/96/42/170119642.db2.gz LTTAXAYHWUJPMA-UHFFFAOYSA-O 1 0 258.301 1.154 50 30 CDEARO N#Cc1ccsc1NC(=O)C[NH2+]C[C@@H]1CCCO1 ZINC000006859433 170250846 /nfs/dbraw/zinc/25/08/46/170250846.db2.gz KHTSXTNOYSCKMV-JTQLQIEISA-N 1 0 265.338 1.327 50 30 CDEARO CC1(C)CC(=O)C2=C(C1)O[C@]1(O)C3CC[N+](C)(CC3)[C@H]1C2 ZINC000000542668 278184395 /nfs/dbraw/zinc/18/43/95/278184395.db2.gz IBNCOQGTIBFHBE-HMCZVOIBSA-N 1 0 292.399 1.977 50 30 CDEARO N#Cc1nccnc1NCC1(C[NH+]2CCCC2)CC1 ZINC000534635518 328333574 /nfs/dbraw/zinc/33/35/74/328333574.db2.gz UTYOAVSLUFFDQD-UHFFFAOYSA-N 1 0 257.341 1.636 50 30 CDEARO CN1CC[NH+](C2(CNc3cc(C#N)ccn3)CCCC2)CC1 ZINC000534638507 328334851 /nfs/dbraw/zinc/33/48/51/328334851.db2.gz UEGGMWRISAYUHE-UHFFFAOYSA-N 1 0 299.422 1.925 50 30 CDEARO CC[NH+]=C(NC[C@H](C)Oc1ccccc1OC)N(C)C ZINC000095406715 754457650 /nfs/dbraw/zinc/45/76/50/754457650.db2.gz SEQKOQBQXYXPPN-LBPRGKRZSA-N 1 0 279.384 1.990 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@@H]3C[N@@H+](C)C[C@H]32)N=N1 ZINC000952882726 910451062 /nfs/dbraw/zinc/45/10/62/910451062.db2.gz ONQBRWGYCVCQSO-CHWSQXEVSA-N 1 0 274.368 1.505 50 30 CDEARO CC(C)(C)[N@@H+]1CC[C@H](Nc2ncc(C#N)c(N)n2)C1 ZINC000826799180 925918116 /nfs/dbraw/zinc/91/81/16/925918116.db2.gz BWDHEPMDDUFPJH-JTQLQIEISA-N 1 0 260.345 1.215 50 30 CDEARO C[C@H](C[NH+]=C(N(C)C)N(C)C)NC(=O)OC(C)(C)C ZINC000195291968 342620052 /nfs/dbraw/zinc/62/00/52/342620052.db2.gz IRPNOJOWEHQITD-SNVBAGLBSA-N 1 0 272.393 1.379 50 30 CDEARO CCNC(NCc1noc(C(C)(C)C)n1)=[NH+]CC ZINC000097212643 342204257 /nfs/dbraw/zinc/20/42/57/342204257.db2.gz UICBJGMDNMGHBV-UHFFFAOYSA-N 1 0 253.350 1.442 50 30 CDEARO CCNC(NCCc1cccc(OC)n1)=[NH+]CC ZINC000097227501 342204396 /nfs/dbraw/zinc/20/43/96/342204396.db2.gz MNBQWGPRIUNWJJ-UHFFFAOYSA-N 1 0 250.346 1.208 50 30 CDEARO C[C@@H]1C[C@H]1NC(=[NH2+])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000097001300 185150149 /nfs/dbraw/zinc/15/01/49/185150149.db2.gz RZDZUCWISAOHAE-GHMZBOCLSA-N 1 0 282.388 1.262 50 30 CDEARO C[N@@H+]1C[C@@]2(C)CN(c3ccc(C#N)cn3)C[C@@]2(C)C1 ZINC000585132610 342215280 /nfs/dbraw/zinc/21/52/80/342215280.db2.gz FSSGNDXVGDASBS-GASCZTMLSA-N 1 0 256.353 1.731 50 30 CDEARO N#Cc1cnc(NC2(C[NH+]3CCCCC3)CC2)nc1N ZINC000584896569 349358534 /nfs/dbraw/zinc/35/85/34/349358534.db2.gz BJUFRNLEKQVHCD-UHFFFAOYSA-N 1 0 272.356 1.191 50 30 CDEARO N#Cc1cccnc1NC[C@H]1CN2CCCC[C@H]2CO1 ZINC000108326417 186210721 /nfs/dbraw/zinc/21/07/21/186210721.db2.gz WDURPBQFPQRPBG-KBPBESRZSA-N 1 0 272.352 1.618 50 30 CDEARO CC(C)O[C@@H]1C[C@H](NC(=[NH2+])N2CCOCC2)C1(C)C ZINC000195565321 189680862 /nfs/dbraw/zinc/68/08/62/189680862.db2.gz BEVDECFMGFFMNV-NWDGAFQWSA-N 1 0 269.389 1.225 50 30 CDEARO C[NH+](C)CC#CCNC(=O)c1ccc(F)c(F)c1 ZINC000075164291 367953533 /nfs/dbraw/zinc/95/35/33/367953533.db2.gz CWJVKQJPUWDLPF-UHFFFAOYSA-N 1 0 252.264 1.260 50 30 CDEARO C[C@H]1CC[C@@H](C[NH+]2CCN(c3cc(C#N)ccn3)CC2)O1 ZINC000276423095 374733307 /nfs/dbraw/zinc/73/33/07/374733307.db2.gz GHQSERIXKCOFLQ-ZFWWWQNUSA-N 1 0 286.379 1.643 50 30 CDEARO CC1(C)C[C@@H](C[N@@H+]2CCn3nc(C#N)cc3C2)CCO1 ZINC000670471657 542012588 /nfs/dbraw/zinc/01/25/88/542012588.db2.gz NKIABJLVLIXIOX-LBPRGKRZSA-N 1 0 274.368 1.776 50 30 CDEARO C=CC[C@]1(CO)CCCN(c2cc(C)[nH+]c(N)n2)C1 ZINC000091493193 377909129 /nfs/dbraw/zinc/90/91/29/377909129.db2.gz GJEDDXKWRQTINP-AWEZNQCLSA-N 1 0 262.357 1.522 50 30 CDEARO C=C(C)CN(C)C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063885053 378328271 /nfs/dbraw/zinc/32/82/71/378328271.db2.gz VLIQWIIVGGYLNT-HUUCEWRRSA-N 1 0 252.402 1.874 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1c(C)nn(C)c1C ZINC000095429445 390497330 /nfs/dbraw/zinc/49/73/30/390497330.db2.gz KBQAMGKIEKRJRS-LBPRGKRZSA-N 1 0 291.395 1.927 50 30 CDEARO C=CC[N@H+](CCN1CCNC1=O)Cc1cccc(C#N)c1 ZINC000253426472 131143200 /nfs/dbraw/zinc/14/32/00/131143200.db2.gz IYOSLPNHKWUEOF-UHFFFAOYSA-N 1 0 284.363 1.571 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCC(C)CC1 ZINC000007016449 170262577 /nfs/dbraw/zinc/26/25/77/170262577.db2.gz FURIYPVKOPNMCJ-CQSZACIVSA-N 1 0 251.374 1.773 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccccc1 ZINC000022146534 171356841 /nfs/dbraw/zinc/35/68/41/171356841.db2.gz OQFNOQHMVXYYRV-AWEZNQCLSA-N 1 0 288.347 1.533 50 30 CDEARO CC(=O)[C@@]1(C)N(O)[C@@H](C)C(c2cccs2)[N+]1=O ZINC000007787391 278233438 /nfs/dbraw/zinc/23/34/38/278233438.db2.gz AYARGMIJERENOD-CPCISQLKSA-N 1 0 254.311 1.446 50 30 CDEARO CC(NCC1CC[NH2+]CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000100431830 275800412 /nfs/dbraw/zinc/80/04/12/275800412.db2.gz DQDVSSDPKFHYJL-UHFFFAOYSA-N 1 0 278.396 1.808 50 30 CDEARO [NH2+]=C(NCCOc1ccccc1Cl)N1CCOCC1 ZINC000097229520 329526970 /nfs/dbraw/zinc/52/69/70/329526970.db2.gz MFHKFUVNYOIOEB-UHFFFAOYSA-N 1 0 283.759 1.366 50 30 CDEARO C#CCN1CC[NH+](CCCc2ccccc2OC)CC1 ZINC000097055744 482455466 /nfs/dbraw/zinc/45/54/66/482455466.db2.gz ZBBUAJZPQGGFMC-UHFFFAOYSA-N 1 0 272.392 1.879 50 30 CDEARO C=C(C)COc1ccccc1C[NH2+]CCNC(C)=O ZINC000055385391 518620593 /nfs/dbraw/zinc/62/05/93/518620593.db2.gz ZTDPNTNCJQKNAT-UHFFFAOYSA-N 1 0 262.353 1.867 50 30 CDEARO CN(C)C=[NH+]c1sc2c(c1C(N)=O)CCCC2 ZINC000245266976 574421898 /nfs/dbraw/zinc/42/18/98/574421898.db2.gz KXHDYJJYVADCBE-UHFFFAOYSA-N 1 0 251.355 1.947 50 30 CDEARO CCOc1ccccc1CNC(=[NH2+])N1CCSCC1 ZINC000097001244 772470086 /nfs/dbraw/zinc/47/00/86/772470086.db2.gz MITPMWOTPDCNQI-UHFFFAOYSA-N 1 0 279.409 1.949 50 30 CDEARO CC1CC[NH+](C[C@H](O)CNc2cc(C#N)ccn2)CC1 ZINC000587974054 342487737 /nfs/dbraw/zinc/48/77/37/342487737.db2.gz VEXFQDYTQAJMNO-CQSZACIVSA-N 1 0 274.368 1.458 50 30 CDEARO CC(=O)C[n+]1c2ccc([N+](=O)[O-])cc2n2ccccc21 ZINC000239563069 361747114 /nfs/dbraw/zinc/74/71/14/361747114.db2.gz SQCSIRQTGMMDEJ-UHFFFAOYSA-N 1 0 270.268 1.877 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2CCC(C#N)CC2)CC1 ZINC000095957149 539088115 /nfs/dbraw/zinc/08/81/15/539088115.db2.gz XNCBVVYUSBLAEG-UHFFFAOYSA-N 1 0 259.353 1.094 50 30 CDEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@@H]2CN3CCCC[C@H]3CO2)C1 ZINC000253369448 342416066 /nfs/dbraw/zinc/41/60/66/342416066.db2.gz CTDSHXSVVDPQQG-QLFBSQMISA-N 1 0 294.443 1.286 50 30 CDEARO CC[N@@H+]1CC[C@H]2OCCN(C(=O)CCCC#N)[C@H]2C1 ZINC000332716231 362663747 /nfs/dbraw/zinc/66/37/47/362663747.db2.gz QDJYBLGSRDFMJP-QWHCGFSZSA-N 1 0 265.357 1.002 50 30 CDEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2snnc2C)C1 ZINC000091690720 180227646 /nfs/dbraw/zinc/22/76/46/180227646.db2.gz RBRQFWMKFQKQGO-CYBMUJFWSA-N 1 0 267.398 1.997 50 30 CDEARO Cc1nnc(NC[C@@H](C(C)C)[NH+](C)C)c(C#N)c1C ZINC000032769927 356365466 /nfs/dbraw/zinc/36/54/66/356365466.db2.gz PLBXQPYTLRPWPS-ZDUSSCGKSA-N 1 0 261.373 1.963 50 30 CDEARO C=CCc1ccccc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019537285 356736426 /nfs/dbraw/zinc/73/64/26/356736426.db2.gz ZYZLGLPCQLWOKC-INIZCTEOSA-N 1 0 290.407 1.402 50 30 CDEARO N#Cc1ccc(N2CCC([NH2+]CCO)CC2)cc1Cl ZINC000290936156 358785957 /nfs/dbraw/zinc/78/59/57/358785957.db2.gz KQSYOEVWRKFAOI-UHFFFAOYSA-N 1 0 279.771 1.762 50 30 CDEARO C=C[C@H](C)[C@@H](NC(=O)c1ccn2c[nH+]cc2c1)C(=O)OC ZINC000095459602 358903200 /nfs/dbraw/zinc/90/32/00/358903200.db2.gz DFEPIHCNORDRDP-GXFFZTMASA-N 1 0 287.319 1.428 50 30 CDEARO O=C1c2ccccc2C(=O)C1=CNCC1CC[NH2+]CC1 ZINC000000246940 359398664 /nfs/dbraw/zinc/39/86/64/359398664.db2.gz CHKGAZHCXIGTPV-UHFFFAOYSA-N 1 0 270.332 1.539 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1coc(C)n1 ZINC000426401742 360664949 /nfs/dbraw/zinc/66/49/49/360664949.db2.gz LOGJAVHMHWPSIM-UHFFFAOYSA-N 1 0 265.342 1.512 50 30 CDEARO [NH2+]=C(NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12)N1CCOCC1 ZINC000128844018 361377194 /nfs/dbraw/zinc/37/71/94/361377194.db2.gz FZKGQHKUEAPJKB-ZNMIVQPWSA-N 1 0 271.364 1.219 50 30 CDEARO CNC(NCCc1ccc(OCC(F)(F)F)nc1)=[NH+]C ZINC000186887952 364676010 /nfs/dbraw/zinc/67/60/10/364676010.db2.gz BRMFWOWUCBVLTC-UHFFFAOYSA-N 1 0 290.289 1.360 50 30 CDEARO CCNC(NCC[S@](=O)Cc1ccccc1)=[NH+]CC ZINC000252481540 367566145 /nfs/dbraw/zinc/56/61/45/367566145.db2.gz CNRYBOAOGGFSRZ-IBGZPJMESA-N 1 0 281.425 1.510 50 30 CDEARO Cc1cccc[n+]1CC(=O)c1ccc2c(c1)OCCO2 ZINC000001827234 376088192 /nfs/dbraw/zinc/08/81/92/376088192.db2.gz KKVWDCCRVRAQMS-UHFFFAOYSA-N 1 0 270.308 1.937 50 30 CDEARO C=CCc1cc(OC)ccc1OCCC[NH2+]CCO ZINC000003460635 390941330 /nfs/dbraw/zinc/94/13/30/390941330.db2.gz CHNXCXLYLDXYIR-UHFFFAOYSA-N 1 0 265.353 1.775 50 30 CDEARO C=CCn1cc(C[NH2+][C@@H](Cc2ccccc2)C(N)=O)c(C)n1 ZINC000055244859 391601495 /nfs/dbraw/zinc/60/14/95/391601495.db2.gz 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/nfs/dbraw/zinc/05/06/31/185050631.db2.gz VWEDKRTYCZWCLX-SNVBAGLBSA-N 1 0 268.386 1.334 50 30 CDEARO N#Cc1ccc(N2CCC[C@H](C[N@H+]3CC[C@H](O)C3)C2)nc1 ZINC000585132629 342215298 /nfs/dbraw/zinc/21/52/98/342215298.db2.gz HIVHARBXBXKQQN-CABCVRRESA-N 1 0 286.379 1.236 50 30 CDEARO CS(=O)(=O)[C@H]1CCC[C@H]([NH2+]CC#Cc2ccccc2)C1 ZINC000685943497 539046046 /nfs/dbraw/zinc/04/60/46/539046046.db2.gz RVJUZFPNMLUGIS-HOTGVXAUSA-N 1 0 291.416 1.984 50 30 CDEARO COC[C@H](C)[NH+]1CCN(c2ccc(Cl)c(C#N)n2)CC1 ZINC000096429399 136520192 /nfs/dbraw/zinc/52/01/92/136520192.db2.gz QIPBDTSCVCWLJJ-NSHDSACASA-N 1 0 294.786 1.764 50 30 CDEARO C=CCc1cc(C(=O)N[C@H]2CC[N@H+](C)C2)ccc1OC ZINC000584900042 349361530 /nfs/dbraw/zinc/36/15/30/349361530.db2.gz LPOMOFVFEHJGSY-AWEZNQCLSA-N 1 0 274.364 1.858 50 30 CDEARO CC[NH+]=C(NCC[C@H]1CCCO1)NCCn1cccc1 ZINC000195546166 363453856 /nfs/dbraw/zinc/45/38/56/363453856.db2.gz ZPYHXBCPCXBRFP-CQSZACIVSA-N 1 0 278.400 1.612 50 30 CDEARO COCCNC1=CC(=[NH+]CCOC)c2ccccc21 ZINC000002573171 355976091 /nfs/dbraw/zinc/97/60/91/355976091.db2.gz WDAIKFORGLTLOD-BMRADRMJSA-N 1 0 260.337 1.713 50 30 CDEARO COc1ccc([C@@H]2CCCN2CC(=O)NCCC#N)cc1 ZINC000032768823 356364455 /nfs/dbraw/zinc/36/44/55/356364455.db2.gz PQJUQRKXVDPARC-HNNXBMFYSA-N 1 0 287.363 1.862 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1nc(C)cs1 ZINC000426484402 360675446 /nfs/dbraw/zinc/67/54/46/360675446.db2.gz FMUCPSPDINIIMT-UHFFFAOYSA-N 1 0 281.410 1.980 50 30 CDEARO N#Cc1ccc(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)cc1 ZINC000216039783 369983147 /nfs/dbraw/zinc/98/31/47/369983147.db2.gz LFFLAJHSVUHHOC-IRXDYDNUSA-N 1 0 285.391 1.589 50 30 CDEARO CC1CCN(C(=[NH2+])NCc2ccnc(N(C)C)c2)CC1 ZINC000252490224 374252364 /nfs/dbraw/zinc/25/23/64/374252364.db2.gz KMPMBNKEISVEGC-UHFFFAOYSA-N 1 0 275.400 1.694 50 30 CDEARO [NH2+]=C(NCCC1=CCCCCC1)N1CCOCC1 ZINC000184816405 391053610 /nfs/dbraw/zinc/05/36/10/391053610.db2.gz AIORVWJDGYZABV-UHFFFAOYSA-N 1 0 251.374 1.914 50 30 CDEARO CNC(NCC1(c2ccccc2C)CCOCC1)=[NH+]C ZINC000195529800 130745597 /nfs/dbraw/zinc/74/55/97/130745597.db2.gz XPILZUWKUGQWGC-UHFFFAOYSA-N 1 0 275.396 1.838 50 30 CDEARO CS(=O)(=O)N1CCC([NH2+][C@@H]2CCC[C@H](C#N)C2)CC1 ZINC000192643922 286604847 /nfs/dbraw/zinc/60/48/47/286604847.db2.gz BFYTZLZEWSRDFZ-WCQYABFASA-N 1 0 285.413 1.082 50 30 CDEARO CC[N@@H+]1CCC[C@H]1CNC(=O)COc1ccc(C#N)cc1 ZINC000007960784 170310066 /nfs/dbraw/zinc/31/00/66/170310066.db2.gz QLZWZIJASBBJHB-AWEZNQCLSA-N 1 0 287.363 1.538 50 30 CDEARO COC(=O)c1ccc(C[n+]2cccc(C#N)c2)cc1 ZINC000013135372 170535402 /nfs/dbraw/zinc/53/54/02/170535402.db2.gz HNWJRRVOMFCQQK-UHFFFAOYSA-N 1 0 253.281 1.681 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@@H](CCC(=O)N(C)C)C1 ZINC000670467842 483060320 /nfs/dbraw/zinc/06/03/20/483060320.db2.gz TULZROXZDWAYPE-AWEZNQCLSA-N 1 0 250.386 1.980 50 30 CDEARO Cc1cc([C@@H]2CCC[N@H+](CCn3cc(C#N)cn3)C2)[nH]n1 ZINC000084111260 483248090 /nfs/dbraw/zinc/24/80/90/483248090.db2.gz QQWZDYPDSXFWEP-CQSZACIVSA-N 1 0 284.367 1.666 50 30 CDEARO C[NH+]=C(NCc1ccco1)NCc1noc(C2CC2)n1 ZINC000195547063 523668908 /nfs/dbraw/zinc/66/89/08/523668908.db2.gz BDOWIPFNKKPXEU-UHFFFAOYSA-N 1 0 275.312 1.405 50 30 CDEARO [NH2+]=C(NC[C@H]1[C@@H]2c3ccccc3C[C@H]12)N1CCOCC1 ZINC000128843777 526800703 /nfs/dbraw/zinc/80/07/03/526800703.db2.gz FZKGQHKUEAPJKB-RBSFLKMASA-N 1 0 271.364 1.219 50 30 CDEARO C#CCC[C@H](O)C[NH2+]C1CCN(c2ccc(C#N)cc2)CC1 ZINC000952845518 910404086 /nfs/dbraw/zinc/40/40/86/910404086.db2.gz LIKXDUBKDKBQIG-SFHVURJKSA-N 1 0 297.402 1.891 50 30 CDEARO CCC[C@H]([NH3+])CNS(=O)(=O)c1cc(C#N)ccc1C ZINC000124920112 187161235 /nfs/dbraw/zinc/16/12/35/187161235.db2.gz QHXYZTYSOBMZDA-LBPRGKRZSA-N 1 0 281.381 1.272 50 30 CDEARO Cc1nsc(NC(=O)NC2C[C@H]3CC[C@@H](C2)[NH2+]3)c1C#N ZINC000591306363 342624864 /nfs/dbraw/zinc/62/48/64/342624864.db2.gz VRZBXKCQFOFNHH-ULKQDVFKSA-N 1 0 291.380 1.728 50 30 CDEARO C[NH+]1C[C@@]2(C)CN(c3ccc(C#N)cn3)C[C@]2(C)C1 ZINC000585132611 342215328 /nfs/dbraw/zinc/21/53/28/342215328.db2.gz 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CCC[NH+]1CCC(=NNS(=O)(=O)c2ccccc2)CC1 ZINC000055008624 519841983 /nfs/dbraw/zinc/84/19/83/519841983.db2.gz GYGVCPQYKKMBFU-UHFFFAOYSA-N 1 0 295.408 1.827 50 30 CDEARO C[C@@H]1C[NH+](CCCCNc2nccnc2C#N)C[C@@H](C)O1 ZINC000096461261 534462895 /nfs/dbraw/zinc/46/28/95/534462895.db2.gz RBPDTSLFKGEYFP-CHWSQXEVSA-N 1 0 289.383 1.650 50 30 CDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000019814863 526677858 /nfs/dbraw/zinc/67/78/58/526677858.db2.gz MYLXPXWAEXFZJP-LBPRGKRZSA-N 1 0 260.293 1.103 50 30 CDEARO C#CCNC(=O)NC[C@@H](c1ccc(Cl)cc1)[NH+](C)C ZINC000096446075 527010941 /nfs/dbraw/zinc/01/09/41/527010941.db2.gz ROGDXJRXWROJGK-ZDUSSCGKSA-N 1 0 279.771 1.875 50 30 CDEARO C=CCC1(CC=C)CCC[N@H+]1C[C@]1(O)CCCN(C)C1=O ZINC000012712893 900460658 /nfs/dbraw/zinc/46/06/58/900460658.db2.gz FIMHAFJENBVLBS-QGZVFWFLSA-N 1 0 292.423 1.957 50 30 CDEARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1Nc1cc(C#N)ccn1 ZINC000952873475 910429416 /nfs/dbraw/zinc/42/94/16/910429416.db2.gz KPSGQQIOMBMZOR-STQMWFEESA-N 1 0 260.341 1.473 50 30 CDEARO C#CCCC1(CCC(=O)N[C@H]2CCC[N@@H+](CC)C2)N=N1 ZINC000952882320 910446770 /nfs/dbraw/zinc/44/67/70/910446770.db2.gz PIOVBZFWGNXGBV-ZDUSSCGKSA-N 1 0 276.384 1.943 50 30 CDEARO Cc1c(C[NH2+]CCN2CCCC[C@@H]2CO)cc(C#N)n1C ZINC000952969230 920087581 /nfs/dbraw/zinc/08/75/81/920087581.db2.gz BYMCYPFOLRMJBX-OAHLLOKOSA-N 1 0 290.411 1.142 50 30 CDEARO CCc1cc(C#N)ccc1NC(=O)N[C@@H]1CCC[NH2+]C1 ZINC000097805517 529509743 /nfs/dbraw/zinc/50/97/43/529509743.db2.gz YYQWZRZPIABAMM-CYBMUJFWSA-N 1 0 272.352 1.994 50 30 CDEARO CC[C@H]1CN(CC(=O)N[C@](C)(C#N)C(C)C)CCS1 ZINC000110642247 350228322 /nfs/dbraw/zinc/22/83/22/350228322.db2.gz BPDMNASQHWMMOM-GXTWGEPZSA-N 1 0 283.441 1.868 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C1CC1 ZINC000105952623 186095318 /nfs/dbraw/zinc/09/53/18/186095318.db2.gz HKDZIZYVXJVPQT-RISCZKNCSA-N 1 0 251.374 1.771 50 30 CDEARO CC(=O)N1CCC(CNC(=[NH2+])N2CCCCCC2)CC1 ZINC000126065482 351559580 /nfs/dbraw/zinc/55/95/80/351559580.db2.gz JFPJPKACLILBSS-UHFFFAOYSA-N 1 0 280.416 1.436 50 30 CDEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccco2)cc1 ZINC000004192102 356020745 /nfs/dbraw/zinc/02/07/45/356020745.db2.gz VFLNWSMGLXOTFO-UHFFFAOYSA-N 1 0 260.249 1.766 50 30 CDEARO C[C@@H](C(=O)c1ccc(Cl)cc1Cl)[n+]1cn(N)cn1 ZINC000013763566 356357045 /nfs/dbraw/zinc/35/70/45/356357045.db2.gz FFRXXUKMRRXBIN-ZETCQYMHSA-N 1 0 286.142 1.635 50 30 CDEARO Cc1nnc(NC[C@H](C(C)C)[NH+](C)C)c(C#N)c1C ZINC000032769925 356365545 /nfs/dbraw/zinc/36/55/45/356365545.db2.gz PLBXQPYTLRPWPS-CYBMUJFWSA-N 1 0 261.373 1.963 50 30 CDEARO C[NH+]=C(NCc1cc(OC)ccc1OC(F)F)N(C)C ZINC000097229925 374141878 /nfs/dbraw/zinc/14/18/78/374141878.db2.gz QLKCLSJDLGCNSK-UHFFFAOYSA-N 1 0 287.310 1.934 50 30 CDEARO Cn1c2ccccc2c(C#N)c1CN1CC[NH+](C)CC1 ZINC000019362832 374731155 /nfs/dbraw/zinc/73/11/55/374731155.db2.gz PEFIVMPSAKGNOP-UHFFFAOYSA-N 1 0 268.364 1.797 50 30 CDEARO C#CC[N@H+]1CCC[C@H]1COC(=O)c1cncc(C)c1 ZINC000095440709 374943068 /nfs/dbraw/zinc/94/30/68/374943068.db2.gz 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/nfs/dbraw/zinc/93/99/34/170939934.db2.gz LOTXAZYOKZYUKJ-HNNXBMFYSA-N 1 0 269.348 1.869 50 30 CDEARO CS(=O)(=O)OC1CC[NH+](Cc2ccccc2)CC1 ZINC000002168162 278114740 /nfs/dbraw/zinc/11/47/40/278114740.db2.gz QNFFVHXNETUEGY-UHFFFAOYSA-N 1 0 269.366 1.627 50 30 CDEARO Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000089091643 301490792 /nfs/dbraw/zinc/49/07/92/301490792.db2.gz UALXBOOGQHUKGK-STQMWFEESA-N 1 0 293.392 1.272 50 30 CDEARO CC(C)(C#N)CCC[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000097103561 482457390 /nfs/dbraw/zinc/45/73/90/482457390.db2.gz CRQPRFFRBMVBGN-NWDGAFQWSA-N 1 0 251.374 1.950 50 30 CDEARO C=CCNC(NCc1cccc(N(C)C)c1)=[NH+]CC ZINC000095350557 786938418 /nfs/dbraw/zinc/93/84/18/786938418.db2.gz NQPLPWWXQYOIOP-UHFFFAOYSA-N 1 0 260.385 1.994 50 30 CDEARO [NH2+]=C(NCc1ccccc1OC(F)F)N1CCOCC1 ZINC000252491865 788852705 /nfs/dbraw/zinc/85/27/05/788852705.db2.gz LXWJJQRPXNDKRD-UHFFFAOYSA-N 1 0 285.294 1.435 50 30 CDEARO Cc1cc(C[NH2+][C@H]2CCCN(O)C2=O)ccc1F ZINC000585117341 930983527 /nfs/dbraw/zinc/98/35/27/930983527.db2.gz YVNQISNJKRWUIH-LBPRGKRZSA-N 1 0 252.289 1.604 50 30 CDEARO CN(C)C(=[NH+]CCNC(=O)c1ccc(Cl)cc1)N(C)C ZINC000097001232 185149519 /nfs/dbraw/zinc/14/95/19/185149519.db2.gz HPKKENVSUHVXMU-UHFFFAOYSA-N 1 0 296.802 1.549 50 30 CDEARO CNC(NCc1ccc(OCCOC)cc1)=[NH+]C ZINC000097000433 185149911 /nfs/dbraw/zinc/14/99/11/185149911.db2.gz CKAHASDZHVNPJO-UHFFFAOYSA-N 1 0 251.330 1.007 50 30 CDEARO N#C[C@@H]1CC[C@H]([NH+]2CCC(c3ncc(C(N)=O)[nH]3)CC2)C1 ZINC000685941040 539045889 /nfs/dbraw/zinc/04/58/89/539045889.db2.gz OSCCNHBAKVBTEY-PWSUYJOCSA-N 1 0 287.367 1.380 50 30 CDEARO CCC[C@@H]1CN(c2cnccc2C#N)CC[N@@H+]1CCOC ZINC000091680759 342406780 /nfs/dbraw/zinc/40/67/80/342406780.db2.gz ZVVATRYBUMTGLD-OAHLLOKOSA-N 1 0 288.395 1.890 50 30 CDEARO N#CCC1(O)CN(C(=O)[C@H]2CCC[N@@H+]2Cc2ccccc2)C1 ZINC000186829811 362330155 /nfs/dbraw/zinc/33/01/55/362330155.db2.gz XIPHCYFMLHDCBT-OAHLLOKOSA-N 1 0 299.374 1.138 50 30 CDEARO CC[C@H]1CN(Cc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](C)O ZINC000106906666 186149686 /nfs/dbraw/zinc/14/96/86/186149686.db2.gz KVVWCYSAOGVUPS-YOEHRIQHSA-N 1 0 287.407 1.835 50 30 CDEARO [NH2+]=C1NC(Nc2ccc(F)cc2)=NC2(CCCC2)N1 ZINC000000203786 283269843 /nfs/dbraw/zinc/26/98/43/283269843.db2.gz UZHGCEHLCCUPBC-UHFFFAOYSA-N 1 0 261.304 1.801 50 30 CDEARO C=CC[C@H](C)[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000097084482 358183928 /nfs/dbraw/zinc/18/39/28/358183928.db2.gz NBJQJOUXAGRQAY-QNWHQSFQSA-N 1 0 255.358 1.849 50 30 CDEARO CCNC(NCC[C@](C)(O)c1ccccc1)=[NH+]CC ZINC000186025346 358790802 /nfs/dbraw/zinc/79/08/02/358790802.db2.gz BLUORDMMBAGQLS-HNNXBMFYSA-N 1 0 263.385 1.859 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(c2ccc(C#N)cc2)[C@@H](C)C1 ZINC000248661943 359130472 /nfs/dbraw/zinc/13/04/72/359130472.db2.gz GBIGFIJIPXXAKB-STQMWFEESA-N 1 0 259.353 1.450 50 30 CDEARO C/C(=[NH+]\n1c([C@@H](C)O)nnc1[C@H](C)O)C(C)(C)C ZINC000005374821 360591675 /nfs/dbraw/zinc/59/16/75/360591675.db2.gz BEQCWQOVGAXJNX-RJWSCKMHSA-N 1 0 254.334 1.655 50 30 CDEARO N#Cc1ccc(N2CC[NH+](C[C@H]3CCOC3)CC2)nc1 ZINC000244741920 364412008 /nfs/dbraw/zinc/41/20/08/364412008.db2.gz NZCMZVTYPWPBAP-CQSZACIVSA-N 1 0 272.352 1.112 50 30 CDEARO C[C@@H]1CCCN(C(=[NH2+])NC[C@H]2CN3CCCC[C@@H]3CO2)C1 ZINC000090064965 367012656 /nfs/dbraw/zinc/01/26/56/367012656.db2.gz CTDSHXSVVDPQQG-KFWWJZLASA-N 1 0 294.443 1.286 50 30 CDEARO N#Cc1ccc(N2CC[NH+](C3CCSCC3)CC2)nc1 ZINC000252479997 367557556 /nfs/dbraw/zinc/55/75/56/367557556.db2.gz BRIWDMOUUKVRLH-UHFFFAOYSA-N 1 0 288.420 1.971 50 30 CDEARO [NH2+]=C(NCc1cccc(OCC(F)F)c1)N1CCOCC1 ZINC000253419621 373728171 /nfs/dbraw/zinc/72/81/71/373728171.db2.gz ODRMOAKBZCGNKR-UHFFFAOYSA-N 1 0 299.321 1.477 50 30 CDEARO Cc1ccc(N(CC#N)C(=O)C[n+]2ccccc2)cc1 ZINC000003270647 375617699 /nfs/dbraw/zinc/61/76/99/375617699.db2.gz BLEHUTOXPMWWPU-UHFFFAOYSA-N 1 0 266.324 1.839 50 30 CDEARO O=C(C[n+]1ccccc1)Nc1noc2ccccc21 ZINC000009667574 379473786 /nfs/dbraw/zinc/47/37/86/379473786.db2.gz RPYGOUZLXXGRSB-UHFFFAOYSA-O 1 0 254.269 1.754 50 30 CDEARO O=C(C[n+]1cccc(/C=N/O)c1)NCc1ccccc1 ZINC000001920024 169763310 /nfs/dbraw/zinc/76/33/10/169763310.db2.gz UXXKDVNCAOAZAR-LICLKQGHSA-O 1 0 270.312 1.099 50 30 CDEARO C=CCOc1ccc(C[NH2+]CCOC)cc1OC ZINC000006701541 170229456 /nfs/dbraw/zinc/22/94/56/170229456.db2.gz NGWIJLWPKFWSOQ-UHFFFAOYSA-N 1 0 251.326 1.996 50 30 CDEARO C=CCOc1ccccc1CN1CC[N@@H+](C)[C@@H](CCO)C1 ZINC000020450278 171207655 /nfs/dbraw/zinc/20/76/55/171207655.db2.gz YVCMOICBFVXSAJ-INIZCTEOSA-N 1 0 290.407 1.750 50 30 CDEARO COc1ccccc1NC(=[NH2+])Nc1nc(C)c(C)c(=O)[nH]1 ZINC000020503574 171227827 /nfs/dbraw/zinc/22/78/27/171227827.db2.gz OWZBACXNQXZRBQ-UHFFFAOYSA-N 1 0 287.323 1.454 50 30 CDEARO NC(=NC(=O)c1ccccc1)NCc1cccnc1 ZINC000019899330 260115349 /nfs/dbraw/zinc/11/53/49/260115349.db2.gz IWHMDGDXZFJBMJ-UHFFFAOYSA-N 1 0 254.293 1.326 50 30 CDEARO CCN1C[C@@H](C[N@H+](C)Cc2cc(C#N)n(C)c2)CC1=O ZINC000670433718 482968950 /nfs/dbraw/zinc/96/89/50/482968950.db2.gz VJEHQPRJMVQERF-CYBMUJFWSA-N 1 0 274.368 1.197 50 30 CDEARO 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CDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2[nH]cnc2C)C1 ZINC000822523016 925627615 /nfs/dbraw/zinc/62/76/15/925627615.db2.gz GKRDPXCIXCESLM-CQSZACIVSA-N 1 0 288.395 1.573 50 30 CDEARO C#CC1(O)CC[NH+](CCC(=O)Nc2cccc(F)c2)CC1 ZINC000585133699 931019813 /nfs/dbraw/zinc/01/98/13/931019813.db2.gz RIAFUIRGBHCHKX-UHFFFAOYSA-N 1 0 290.338 1.614 50 30 CDEARO C=C(C)C[NH+]1CCC(NC(=O)c2ccc(O)cc2O)CC1 ZINC000096003816 185062127 /nfs/dbraw/zinc/06/21/27/185062127.db2.gz IGMUGBUMTRNXRW-UHFFFAOYSA-N 1 0 290.363 1.868 50 30 CDEARO C[NH+]1CCC2(CCN(c3nccnc3C#N)C2)CC1 ZINC000590567684 342576150 /nfs/dbraw/zinc/57/61/50/342576150.db2.gz GWWOZNKJZPVITG-UHFFFAOYSA-N 1 0 257.341 1.270 50 30 CDEARO CC(C)OCc1cccc(CNC(=[NH2+])N2CCOCC2)c1 ZINC000097212312 342217340 /nfs/dbraw/zinc/21/73/40/342217340.db2.gz YLSKREPVWDQFIF-UHFFFAOYSA-N 1 0 291.395 1.759 50 30 CDEARO Cn1cc(CN2[C@@H]3CC[C@H]2C[N@H+](C)CC3)cc1C#N ZINC000584895422 349356115 /nfs/dbraw/zinc/35/61/15/349356115.db2.gz UKPXJMKFOHDVMC-KGLIPLIRSA-N 1 0 258.369 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ZINC000095961831 185044984 /nfs/dbraw/zinc/04/49/84/185044984.db2.gz OGNKYZORRWECSY-UHFFFAOYSA-N 1 0 259.353 1.838 50 30 CDEARO C[NH+](C)CC(=O)N[C@@H](C#N)c1cnn(-c2ccccc2)c1 ZINC000195574418 342628733 /nfs/dbraw/zinc/62/87/33/342628733.db2.gz DAVCPMSWAXJKSS-AWEZNQCLSA-N 1 0 283.335 1.115 50 30 CDEARO CCNC(NCc1csc(N(C)C)n1)=[NH+]CC ZINC000097212753 342204240 /nfs/dbraw/zinc/20/42/40/342204240.db2.gz IBTMVXKXDSFHCC-UHFFFAOYSA-N 1 0 255.391 1.284 50 30 CDEARO CC[N@H+](C)C[C@@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1CO ZINC000092061497 180315232 /nfs/dbraw/zinc/31/52/32/180315232.db2.gz PQBRBVBXKCPCPA-IAGOWNOFSA-N 1 0 287.407 1.550 50 30 CDEARO CC[N@@H+]1CCCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 ZINC000107500981 186176556 /nfs/dbraw/zinc/17/65/56/186176556.db2.gz MJJQIQPOGAUKIT-GDBMZVCRSA-N 1 0 294.443 1.457 50 30 CDEARO C#CCOC(=O)C[N+](C)(C)CC#Cc1ccccc1 ZINC000004349142 356308924 /nfs/dbraw/zinc/30/89/24/356308924.db2.gz DCMGFIWOKHBDPG-UHFFFAOYSA-N 1 0 256.325 1.291 50 30 CDEARO COc1ccc(CCNC2=[NH+]CCS2)cc1OC ZINC000017887091 356464041 /nfs/dbraw/zinc/46/40/41/356464041.db2.gz GCTMZOOVTKJPJX-UHFFFAOYSA-N 1 0 266.366 1.939 50 30 CDEARO N#Cc1ccc(C[N@@H+]2CCCOCCNC(=O)CC2)cc1 ZINC000257186996 359524362 /nfs/dbraw/zinc/52/43/62/359524362.db2.gz LCYCGZGQQSCWSQ-UHFFFAOYSA-N 1 0 287.363 1.287 50 30 CDEARO C=CCn1c(SC[C@@H](O)CC)nnc1C1CC[NH2+]CC1 ZINC000426444898 360671630 /nfs/dbraw/zinc/67/16/30/360671630.db2.gz IXWJQODYGWIPAP-LBPRGKRZSA-N 1 0 296.440 1.794 50 30 CDEARO CC[NH+](CC)CC#C[C@H](C)OC(=O)c1cnsn1 ZINC000089967903 366987390 /nfs/dbraw/zinc/98/73/90/366987390.db2.gz FGBSBOLBBOSUJI-JTQLQIEISA-N 1 0 267.354 1.429 50 30 CDEARO Cn1c2ccc(C(=O)C[n+]3ccccc3)cc2n(C)c1=O ZINC000252480194 367555833 /nfs/dbraw/zinc/55/58/33/367555833.db2.gz BXTITQPGIWVRLP-UHFFFAOYSA-N 1 0 282.323 1.047 50 30 CDEARO CNC(NCCc1cnn(-c2ccccc2)c1)=[NH+]C ZINC000252496935 367642518 /nfs/dbraw/zinc/64/25/18/367642518.db2.gz PVMDCVGVJXDRHT-UHFFFAOYSA-N 1 0 257.341 1.210 50 30 CDEARO Cc1ccc(NC(=O)NCC#CC[NH+](C)C)cc1C ZINC000075164345 367953696 /nfs/dbraw/zinc/95/36/96/367953696.db2.gz XAIBBUHLUIRHNF-UHFFFAOYSA-N 1 0 259.353 1.990 50 30 CDEARO CC[C@@H]1CN(c2cccc(F)c2C#N)CC[N@@H+]1C[C@H](C)O ZINC000106906083 373789670 /nfs/dbraw/zinc/78/96/70/373789670.db2.gz BFKZWUOXQAXKDO-QWHCGFSZSA-N 1 0 291.370 1.979 50 30 CDEARO CCNC(NCc1cc(F)cc(OC)c1)=[NH+]CC ZINC000093882509 374919255 /nfs/dbraw/zinc/91/92/55/374919255.db2.gz OELNTZKWUQBYOW-UHFFFAOYSA-N 1 0 253.321 1.909 50 30 CDEARO C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)c3ccccc3C#N)C[C@H]12 ZINC000218397467 375827216 /nfs/dbraw/zinc/82/72/16/375827216.db2.gz ZNPWCPWQYYBAFL-QKDCVEJESA-N 1 0 269.348 1.438 50 30 CDEARO C=CCN(C)c1nc(-c2cccnc2)nc2c1CC[NH2+]C2 ZINC000071589511 377074530 /nfs/dbraw/zinc/07/45/30/377074530.db2.gz GVHXPMUHWHHNDM-UHFFFAOYSA-N 1 0 281.363 1.807 50 30 CDEARO NC(=[NH2+])NN=Cc1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000004182165 377818629 /nfs/dbraw/zinc/81/86/29/377818629.db2.gz ZIMRHSRCYATIGE-CXUHLZMHSA-N 1 0 290.327 1.192 50 30 CDEARO C#Cc1cccc(C(=O)N2CCO[C@@H](CC[NH+](C)C)C2)c1 ZINC000012303191 391642767 /nfs/dbraw/zinc/64/27/67/391642767.db2.gz NITFHQOGCSGEIA-INIZCTEOSA-N 1 0 286.375 1.461 50 30 CDEARO C=CCN(Cc1ccc(F)cc1)C(=O)[C@H]1CC[NH2+]C1 ZINC000055575878 391603163 /nfs/dbraw/zinc/60/31/63/391603163.db2.gz ZFIDJTVOVQABPH-ZDUSSCGKSA-N 1 0 262.328 1.950 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000095996041 393157625 /nfs/dbraw/zinc/15/76/25/393157625.db2.gz AOKWLRSEGAOIHL-YCPHGPKFSA-N 1 0 292.427 1.067 50 30 CDEARO Cc1ccc(C(=O)[C@H](C)[n+]2cccc(C(N)=O)c2)cc1 ZINC000002913281 169844447 /nfs/dbraw/zinc/84/44/47/169844447.db2.gz HIRIGDWTKJSIJV-LBPRGKRZSA-O 1 0 269.324 1.825 50 30 CDEARO CC(C)[C@H](CO)[NH2+]CC=C1C(=O)CC(C)(C)CC1=O ZINC000095495877 280262810 /nfs/dbraw/zinc/26/28/10/280262810.db2.gz RWSUTAXHLJBSMS-LBPRGKRZSA-N 1 0 267.369 1.478 50 30 CDEARO CC(C)(C#N)CCC[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000097103564 329526647 /nfs/dbraw/zinc/52/66/47/329526647.db2.gz CRQPRFFRBMVBGN-NEPJUHHUSA-N 1 0 251.374 1.950 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@H]2CCC[C@H]2C[NH3+])ccc1F ZINC000089091597 483002834 /nfs/dbraw/zinc/00/28/34/483002834.db2.gz QLSSPSIHUFUZJA-ZANVPECISA-N 1 0 297.355 1.103 50 30 CDEARO C=CCn1cc(C[N@@H+](C)[C@H](C)CC(=O)NC)c(C)n1 ZINC000055568979 519276884 /nfs/dbraw/zinc/27/68/84/519276884.db2.gz QKONPMWKBXIBLL-LLVKDONJSA-N 1 0 264.373 1.334 50 30 CDEARO C#CC[NH2+][C@@](C)(CNC(=O)OC(C)(C)C)C1CC1 ZINC000096480066 527060350 /nfs/dbraw/zinc/06/03/50/527060350.db2.gz PVVVDBIQLUWOSN-AWEZNQCLSA-N 1 0 252.358 1.903 50 30 CDEARO C[C@@H](C#N)N1CCN(CC[N@H+](C)Cc2ccccc2)CC1 ZINC000097085936 567904003 /nfs/dbraw/zinc/90/40/03/567904003.db2.gz AEPWOPDLMAUYJR-INIZCTEOSA-N 1 0 286.423 1.648 50 30 CDEARO CC(C)[C@@H](CNc1ncc(C#N)c(N)n1)[NH+]1CCCC1 ZINC000826799232 925917974 /nfs/dbraw/zinc/91/79/74/925917974.db2.gz UKIVZWATQKOOHJ-GFCCVEGCSA-N 1 0 274.372 1.463 50 30 CDEARO [NH2+]=C(N[C@@H]1C[C@@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 ZINC000097022740 935049284 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825784441 /nfs/dbraw/zinc/78/44/41/825784441.db2.gz ASUZHHSUIVHOJB-UHFFFAOYSA-N 1 0 274.368 1.439 50 30 CDEARO CC[N@@H+]1CCCC[C@H]1CNc1ncc(C#N)cc1N ZINC000585092576 930924041 /nfs/dbraw/zinc/92/40/41/930924041.db2.gz FPTMUHCBVIERFT-LBPRGKRZSA-N 1 0 259.357 1.822 50 30 CDEARO COC(=O)[C@]12CCC[C@H]1C[N@H+](Cc1ccc(C#N)o1)C2 ZINC000096009053 185064353 /nfs/dbraw/zinc/06/43/53/185064353.db2.gz KAEJARGWAHANKY-NHYWBVRUSA-N 1 0 274.320 1.926 50 30 CDEARO N#Cc1ccc(CSc2nc(N)cc(N)[nH+]2)cc1 ZINC000000421284 361911422 /nfs/dbraw/zinc/91/14/22/361911422.db2.gz DDSXPRASZXHHIR-UHFFFAOYSA-N 1 0 257.322 1.805 50 30 CDEARO CNC(NCCOCc1ccc(OC)cc1)=[NH+]C ZINC000092848661 342445742 /nfs/dbraw/zinc/44/57/42/342445742.db2.gz GCNJOHRLYSZJOF-UHFFFAOYSA-N 1 0 251.330 1.007 50 30 CDEARO Cc1c(CN2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)cc(C#N)n1C ZINC000584884545 349342083 /nfs/dbraw/zinc/34/20/83/349342083.db2.gz ZWBKBCUIPGKVSR-OKILXGFUSA-N 1 0 258.369 1.199 50 30 CDEARO [NH2+]=C(NCCS(=O)(=O)CC1CCC1)N1CCCCC1 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[NH2+]=C1NC(Nc2ccccc2)=N[C@@H](c2ccccc2)N1 ZINC000018189380 374125410 /nfs/dbraw/zinc/12/54/10/374125410.db2.gz NKJHASFCPTYAIR-ZDUSSCGKSA-N 1 0 265.320 1.880 50 30 CDEARO COc1cc2c(cc1NC(=O)C[n+]1ccccc1)O[C@H](C)C2 ZINC000001752004 374374040 /nfs/dbraw/zinc/37/40/40/374374040.db2.gz JAJIZTUSDLFLQP-GFCCVEGCSA-O 1 0 299.350 1.945 50 30 CDEARO CC[C@H](CNC(=O)c1cc(C#N)c[nH]1)[NH+]1CCCCC1 ZINC000426392791 374468687 /nfs/dbraw/zinc/46/86/87/374468687.db2.gz KTGCTNCQRGGYHR-CYBMUJFWSA-N 1 0 274.368 1.881 50 30 CDEARO CC[NH+](CC)CC(=O)Nc1cc(OC)c(OC)cc1C#N ZINC000004722359 170005359 /nfs/dbraw/zinc/00/53/59/170005359.db2.gz HVXKWUADFCSFOS-UHFFFAOYSA-N 1 0 291.351 1.856 50 30 CDEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCCSC ZINC000012211868 170473528 /nfs/dbraw/zinc/47/35/28/170473528.db2.gz SKGIWSQBUQDQQE-GFCCVEGCSA-N 1 0 256.415 1.896 50 30 CDEARO C=CCOC[C@@H](O)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020725467 171270372 /nfs/dbraw/zinc/27/03/72/171270372.db2.gz SSMIJNRTYDPYTP-KRWDZBQOSA-N 1 0 290.407 1.368 50 30 CDEARO Cn1cc(CN2CCN(C(=O)C3CCC3)CC2)cc1C#N ZINC000670450069 483011746 /nfs/dbraw/zinc/01/17/46/483011746.db2.gz WSPWONSGRHKUIF-UHFFFAOYSA-N 1 0 286.379 1.341 50 30 CDEARO C=CC[C@H](CC)NC(=O)N[C@@H](C)CN1CC[NH+](C)CC1 ZINC000252483746 534371475 /nfs/dbraw/zinc/37/14/75/534371475.db2.gz FHUKGRPJOVBFOG-KBPBESRZSA-N 1 0 282.432 1.276 50 30 CDEARO COC(=O)[C@]12CCC[C@@H]1C[N@H+](Cc1ccc(C#N)o1)C2 ZINC000096009051 185063872 /nfs/dbraw/zinc/06/38/72/185063872.db2.gz KAEJARGWAHANKY-ABAIWWIYSA-N 1 0 274.320 1.926 50 30 CDEARO CN(C)C(=[NH+]CCNC(=O)C1CCCCC1)N(C)C ZINC000195529972 342626440 /nfs/dbraw/zinc/62/64/40/342626440.db2.gz BUGYLJPJMYGOQM-UHFFFAOYSA-N 1 0 268.405 1.162 50 30 CDEARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C#N ZINC000003458759 282337433 /nfs/dbraw/zinc/33/74/33/282337433.db2.gz BNECUXMYNABYBQ-UHFFFAOYSA-N 1 0 293.392 1.273 50 30 CDEARO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CCOc1ccc(C#N)cc1 ZINC000193567236 362953168 /nfs/dbraw/zinc/95/31/68/362953168.db2.gz QLOLTOFCQLDVGX-BXUZGUMPSA-N 1 0 273.336 1.051 50 30 CDEARO C[NH+]=C(NCCn1cccc1)NCc1ccnc(OC)c1 ZINC000195546162 363453931 /nfs/dbraw/zinc/45/39/31/363453931.db2.gz BDMUSONYWDVTRG-UHFFFAOYSA-N 1 0 287.367 1.257 50 30 CDEARO COc1ccc(C[NH2+][C@H]2CCCC[C@@H]2C(N)=O)cc1C#N ZINC000097113841 357983026 /nfs/dbraw/zinc/98/30/26/357983026.db2.gz UXULABPTBVCQQJ-KBPBESRZSA-N 1 0 287.363 1.701 50 30 CDEARO CC(C)[NH+]1CCN(c2ncnc3c2cnn3CCC#N)CC1 ZINC000097200174 358188420 /nfs/dbraw/zinc/18/84/20/358188420.db2.gz CLGMNCYSZFYEOV-UHFFFAOYSA-N 1 0 299.382 1.270 50 30 CDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000002330332 373761935 /nfs/dbraw/zinc/76/19/35/373761935.db2.gz CFMMBAHULABNLL-AWEZNQCLSA-N 1 0 288.347 1.883 50 30 CDEARO CC(C)(C[NH2+]Cc1cccc(C#N)c1)N1CCOCC1 ZINC000020120603 374846801 /nfs/dbraw/zinc/84/68/01/374846801.db2.gz DWSRKROEOSTZDY-UHFFFAOYSA-N 1 0 273.380 1.759 50 30 CDEARO C[N@@H+]1CCC[C@H](OC(=O)COc2ccccc2C#N)C1 ZINC000003258006 375607162 /nfs/dbraw/zinc/60/71/62/375607162.db2.gz JIOONCBUQQDCQB-ZDUSSCGKSA-N 1 0 274.320 1.574 50 30 CDEARO N#Cc1cccc(C[N@H+]2CCCC[C@H]2CC(N)=O)c1 ZINC000215264905 390991020 /nfs/dbraw/zinc/99/10/20/390991020.db2.gz IQNLNDDCBCLGJO-AWEZNQCLSA-N 1 0 257.337 1.788 50 30 CDEARO C=CC[C@@]1(CO)CCC[N@@H+](C2CCN(C(C)=O)CC2)C1 ZINC000091594978 391643567 /nfs/dbraw/zinc/64/35/67/391643567.db2.gz BBWIXXBQHZWPGO-MRXNPFEDSA-N 1 0 280.412 1.648 50 30 CDEARO C=CC[NH2+]C[C@@H](O)COc1ccc(C(C)=O)cc1OC ZINC000003431077 169887203 /nfs/dbraw/zinc/88/72/03/169887203.db2.gz XTZZVXFTEVVGMJ-CYBMUJFWSA-N 1 0 279.336 1.413 50 30 CDEARO COc1ccc(CC(=[NH2+])NOC(C)=O)cc1OC ZINC000005122888 170068372 /nfs/dbraw/zinc/06/83/72/170068372.db2.gz IMOOODZEIDPWQF-UHFFFAOYSA-N 1 0 252.270 1.082 50 30 CDEARO CCOC(=O)C(CC#CC[NH+]1CCCCC1)C(=O)OCC ZINC000005472395 170102627 /nfs/dbraw/zinc/10/26/27/170102627.db2.gz SUGAJSMOYMCIPT-UHFFFAOYSA-N 1 0 295.379 1.608 50 30 CDEARO NC(=[NH2+])N=NC=C(Br)Cc1ccccc1 ZINC000007004920 170261520 /nfs/dbraw/zinc/26/15/20/170261520.db2.gz KRIUQXTZAHCMAP-GTXFBGKMSA-N 1 0 267.130 1.682 50 30 CDEARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(C#N)cc1 ZINC000007960758 170309871 /nfs/dbraw/zinc/30/98/71/170309871.db2.gz PUFDSHPULZIQLZ-AWEZNQCLSA-N 1 0 257.337 1.772 50 30 CDEARO N#Cc1ccsc1NC(=O)CC[NH+]1CCC(O)CC1 ZINC000021472425 171304006 /nfs/dbraw/zinc/30/40/06/171304006.db2.gz DKGGWGVIBAYECF-UHFFFAOYSA-N 1 0 279.365 1.405 50 30 CDEARO Cc1ccc(N2CC(N)=C([n+]3ccccc3)C2=O)cc1 ZINC000004864871 280862035 /nfs/dbraw/zinc/86/20/35/280862035.db2.gz QTVBUASKYQYZJV-UHFFFAOYSA-O 1 0 266.324 1.457 50 30 CDEARO C[N@@H+]1CC[C@@]2(C1)CCCN(c1nccnc1C#N)C2 ZINC000670450667 483010392 /nfs/dbraw/zinc/01/03/92/483010392.db2.gz NORKNCCRSXRXRY-CQSZACIVSA-N 1 0 257.341 1.270 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cccc(OC)n1 ZINC000096482978 528080964 /nfs/dbraw/zinc/08/09/64/528080964.db2.gz ITVJZLIIXOGMII-CYBMUJFWSA-N 1 0 290.363 1.981 50 30 CDEARO C=CCNC(NC[C@@H](O)c1ccccc1F)=[NH+]C1CC1 ZINC000084638105 836499657 /nfs/dbraw/zinc/49/96/57/836499657.db2.gz HKEVRDNXLOXOQQ-CQSZACIVSA-N 1 0 277.343 1.743 50 30 CDEARO [NH2+]=C(NCCCOCc1ccco1)N1CCCCC1 ZINC000097001209 842017603 /nfs/dbraw/zinc/01/76/03/842017603.db2.gz JMTOMQDLOHWMMS-UHFFFAOYSA-N 1 0 265.357 1.987 50 30 CDEARO CN(C)C(=[NH2+])NC[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000097371826 342002555 /nfs/dbraw/zinc/00/25/55/342002555.db2.gz XLLXRBCUWDDBBR-SNVBAGLBSA-N 1 0 270.377 1.120 50 30 CDEARO CCOc1cccc(CNC(NC)=[NH+]C)c1OC(F)F ZINC000097014083 185151300 /nfs/dbraw/zinc/15/13/00/185151300.db2.gz YULMGXYBCRRINW-UHFFFAOYSA-N 1 0 287.310 1.982 50 30 CDEARO C#CC1(O)CC[NH+](Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000585136021 342215941 /nfs/dbraw/zinc/21/59/41/342215941.db2.gz MPBAUTUQHYFQLC-UHFFFAOYSA-N 1 0 299.349 1.972 50 30 CDEARO COc1ccc(CCNC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000018154065 356468231 /nfs/dbraw/zinc/46/82/31/356468231.db2.gz BVHXEVOLFSFPCB-UHFFFAOYSA-N 1 0 299.378 1.881 50 30 CDEARO C#CCOc1ccc(NC(=O)N2CC([NH+](C)C)C2)cc1 ZINC000097234862 358050443 /nfs/dbraw/zinc/05/04/43/358050443.db2.gz JFICRJJZWCNWOK-UHFFFAOYSA-N 1 0 273.336 1.476 50 30 CDEARO [NH2+]=C(NCCCN1CCOC1=O)N1CCCCCC1 ZINC000195539979 358559817 /nfs/dbraw/zinc/55/98/17/358559817.db2.gz OXFHGVBRTWPGOS-UHFFFAOYSA-N 1 0 268.361 1.019 50 30 CDEARO CCNC(NCC[C@@](C)(O)c1ccccc1)=[NH+]CC ZINC000186025365 358790794 /nfs/dbraw/zinc/79/07/94/358790794.db2.gz BLUORDMMBAGQLS-OAHLLOKOSA-N 1 0 263.385 1.859 50 30 CDEARO CCOCCCNC(NCCCOC(C)C)=[NH+]C1CC1 ZINC000089986752 367004017 /nfs/dbraw/zinc/00/40/17/367004017.db2.gz CLCVPASFVVHYCJ-UHFFFAOYSA-N 1 0 285.432 1.926 50 30 CDEARO CC[N@@H+]1CCCN(C(=O)NCC#Cc2ccccc2)CC1 ZINC000095427785 374927288 /nfs/dbraw/zinc/92/72/88/374927288.db2.gz JAQPKJIMHGGEBD-UHFFFAOYSA-N 1 0 285.391 1.775 50 30 CDEARO CC(C)C[N@@H+]1CC[C@H](CN(C)c2nccnc2C#N)C1 ZINC000670441114 542011297 /nfs/dbraw/zinc/01/12/97/542011297.db2.gz AYXBCPADNORTKE-CYBMUJFWSA-N 1 0 273.384 1.762 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@H]2CC[N@H+](C)C[C@H]21 ZINC000239475452 391680670 /nfs/dbraw/zinc/68/06/70/391680670.db2.gz AOKWLRSEGAOIHL-FMKPAKJESA-N 1 0 292.427 1.067 50 30 CDEARO N#Cc1ccccc1OCCOCCN1CCOCC1 ZINC000020652945 171268726 /nfs/dbraw/zinc/26/87/26/171268726.db2.gz NPVJDTPQHAIXCI-UHFFFAOYSA-N 1 0 276.336 1.286 50 30 CDEARO C[C@@H]([NH2+]CC(=O)NC1(C#N)CCCCC1)C1CCOCC1 ZINC000096492044 278338572 /nfs/dbraw/zinc/33/85/72/278338572.db2.gz DVNIKIIETSAOPL-CYBMUJFWSA-N 1 0 293.411 1.734 50 30 CDEARO N#Cc1ccc(N[C@H]2CCC[N@H+](Cc3cccnc3)C2)nc1 ZINC000534643582 328329542 /nfs/dbraw/zinc/32/95/42/328329542.db2.gz JYNINOCPDYKKPP-INIZCTEOSA-N 1 0 293.374 1.847 50 30 CDEARO CSc1cc(C)ccc1CNC(=[NH2+])N1CCOCC1 ZINC000252509297 329529210 /nfs/dbraw/zinc/52/92/10/329529210.db2.gz YKAXONIZOZRZOI-UHFFFAOYSA-N 1 0 279.409 1.864 50 30 CDEARO C=C(C)C[C@@H](C)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC000585089907 482824223 /nfs/dbraw/zinc/82/42/23/482824223.db2.gz IIJFDHGMSNMMIX-OLZOCXBDSA-N 1 0 281.400 1.167 50 30 CDEARO Cc1ccccc1[C@]1(C)C[C@@H]1NC(=[NH2+])N1CCOCC1 ZINC000097012246 845903105 /nfs/dbraw/zinc/90/31/05/845903105.db2.gz WDZZLVJLVIGWSN-HOCLYGCPSA-N 1 0 273.380 1.672 50 30 CDEARO N#Cc1nccnc1N[C@@H]1CCCN(Cc2cccnc2)C1 ZINC000584902880 341986948 /nfs/dbraw/zinc/98/69/48/341986948.db2.gz DEXQDEUIVWJVPN-CQSZACIVSA-N 1 0 294.362 1.820 50 30 CDEARO [NH2+]=C(N[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 ZINC000097022738 185154163 /nfs/dbraw/zinc/15/41/63/185154163.db2.gz DMKRVSZUGCQOOR-GXFFZTMASA-N 1 0 297.761 1.982 50 30 CDEARO CN(C)C(=[NH+]Cc1ccnc(O[C@H]2CCOC2)c1)N(C)C ZINC000252491005 342382207 /nfs/dbraw/zinc/38/22/07/342382207.db2.gz LIBSNYKYIJURQS-ZDUSSCGKSA-N 1 0 292.383 1.229 50 30 CDEARO CN(C)C(=[NH+]Cc1ccnc(O[C@@H]2CCOC2)c1)N(C)C ZINC000252491004 342382311 /nfs/dbraw/zinc/38/23/11/342382311.db2.gz LIBSNYKYIJURQS-CYBMUJFWSA-N 1 0 292.383 1.229 50 30 CDEARO O=C(CCc1ccccc1)NCC#CC[NH+]1CCCC1 ZINC000085470547 179075170 /nfs/dbraw/zinc/07/51/70/179075170.db2.gz IBZFEEMVVZYYHK-UHFFFAOYSA-N 1 0 270.376 1.835 50 30 CDEARO C[N+](C)(C)CCCCCCCCNC(=O)/C=N/O ZINC000001878111 366049867 /nfs/dbraw/zinc/04/98/67/366049867.db2.gz NUKFVNLAFWJMBB-UHFFFAOYSA-O 1 0 258.386 1.609 50 30 CDEARO N#Cc1ccc(N2CCN(C3C[NH2+]C3)CC2)c(Cl)c1 ZINC000090307938 283160654 /nfs/dbraw/zinc/16/06/54/283160654.db2.gz ONTAXDJRJSHJJL-UHFFFAOYSA-N 1 0 276.771 1.305 50 30 CDEARO C[N@H+](CCn1cnc(C#N)n1)Cc1ccc(F)cc1 ZINC000097139627 357991722 /nfs/dbraw/zinc/99/17/22/357991722.db2.gz QBCKGDNIXGHMMS-UHFFFAOYSA-N 1 0 259.288 1.421 50 30 CDEARO CCNC(NCCc1cnc(C2CC2)nc1)=[NH+]CC ZINC000097229792 358042360 /nfs/dbraw/zinc/04/23/60/358042360.db2.gz MIVRKZUFZWSVMQ-UHFFFAOYSA-N 1 0 261.373 1.472 50 30 CDEARO COc1ccc(C=NNC(N)=[NH2+])c(Cl)c1OC ZINC000252458780 367451202 /nfs/dbraw/zinc/45/12/02/367451202.db2.gz FGEWTNKUNGVHKT-UHFFFAOYSA-N 1 0 256.693 1.174 50 30 CDEARO COC(=O)/C(C(C)=O)=C(\C=C\C=C\[NH+](C)C)N(C)C ZINC000049581155 374002074 /nfs/dbraw/zinc/00/20/74/374002074.db2.gz QIZSJBGQZUQFGB-WDQBXNQQSA-N 1 0 266.341 1.196 50 30 CDEARO CCNC(NCc1nncn1-c1ccccc1)=[NH+]CC ZINC000097199638 374141392 /nfs/dbraw/zinc/14/13/92/374141392.db2.gz SKRPPSNTHLGUJF-UHFFFAOYSA-N 1 0 272.356 1.342 50 30 CDEARO CCCC[C@H](C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1 ZINC000095413793 374912598 /nfs/dbraw/zinc/91/25/98/374912598.db2.gz OCZABFYYQBSIJB-GFCCVEGCSA-N 1 0 281.381 1.354 50 30 CDEARO COc1c2c(cc3c1[C@@H](C#CCO)[N+](C)(C)CC3)OCO2 ZINC000012891699 286188581 /nfs/dbraw/zinc/18/85/81/286188581.db2.gz LHIOXXYKAYAEIY-GFCCVEGCSA-N 1 0 290.339 1.093 50 30 biogenic CDEARO CC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000002684660 169820229 /nfs/dbraw/zinc/82/02/29/169820229.db2.gz WEEASZOSWIPWLH-UHFFFAOYSA-O 1 0 269.324 1.493 50 30 CDEARO C[NH+](C)CCCn1c(N)c(C#N)c2nc3ccccc3nc21 ZINC000004769646 170014243 /nfs/dbraw/zinc/01/42/43/170014243.db2.gz GLCBOJPLYOBEJR-UHFFFAOYSA-N 1 0 294.362 1.990 50 30 CDEARO C[C@H]1CN(CCCOc2ccc(C#N)cc2)CC[NH2+]1 ZINC000040456436 174267628 /nfs/dbraw/zinc/26/76/28/174267628.db2.gz MKIPXDZVOPDKAA-ZDUSSCGKSA-N 1 0 259.353 1.621 50 30 CDEARO Cc1[nH]c(C[NH+]2CCC3(CCC(=O)N3C)CC2)cc1C#N ZINC000670467458 483058833 /nfs/dbraw/zinc/05/88/33/483058833.db2.gz USCCMPRAPURHIZ-UHFFFAOYSA-N 1 0 286.379 1.782 50 30 CDEARO C[N@@H+](Cc1cc(C#CCO)cs1)C[C@H]1CCOC1 ZINC000399786338 848992146 /nfs/dbraw/zinc/99/21/46/848992146.db2.gz WWPWVYIVRURJFL-CYBMUJFWSA-N 1 0 265.378 1.560 50 30 CDEARO N#Cc1ccc(N2CCCN(c3cc[nH+]cc3)CC2)nn1 ZINC000585137574 931029893 /nfs/dbraw/zinc/02/98/93/931029893.db2.gz HGTOCYLUIFKPHD-UHFFFAOYSA-N 1 0 280.335 1.460 50 30 CDEARO CCc1ccsc1CNC(NCc1ncnn1C)=[NH+]C ZINC000097021826 935049083 /nfs/dbraw/zinc/04/90/83/935049083.db2.gz QWXNFLVKIOBUEV-UHFFFAOYSA-N 1 0 292.412 1.304 50 30 CDEARO CC(C)(C)C(=O)Cn1c[n+](CC(=O)C(C)(C)C)cn1 ZINC001505838637 974997452 /nfs/dbraw/zinc/99/74/52/974997452.db2.gz XGCWEISCFGHTCR-UHFFFAOYSA-N 1 0 266.365 1.401 50 30 CDEARO CC(C)C[C@H](CNC(=[NH2+])N(C)C1CC1)[NH+]1CCCC1 ZINC000181461614 342517265 /nfs/dbraw/zinc/51/72/65/342517265.db2.gz XEGRHJKATPTZKG-CQSZACIVSA-N 1 0 266.433 1.906 50 30 CDEARO C[NH+]=C(NCCOCC(F)F)NCc1ccco1 ZINC000189573746 342530049 /nfs/dbraw/zinc/53/00/49/342530049.db2.gz SHJYHQRQUNZLAT-UHFFFAOYSA-N 1 0 261.272 1.226 50 30 CDEARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(c1ccc(C#N)cn1)C2 ZINC000091468350 180164850 /nfs/dbraw/zinc/16/48/50/180164850.db2.gz RAUDFHAJKZUCGT-HUUCEWRRSA-N 1 0 286.379 1.500 50 30 CDEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cncn2CCOC)C1 ZINC000091503690 180175555 /nfs/dbraw/zinc/17/55/55/180175555.db2.gz FXYIYCKBCSGCBZ-INIZCTEOSA-N 1 0 293.411 1.680 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccc3c(c2)ncn3C)cc1 ZINC000002811428 355983114 /nfs/dbraw/zinc/98/31/14/355983114.db2.gz DSJWNHAXAPDAGG-UHFFFAOYSA-N 1 0 282.323 1.752 50 30 CDEARO C[N+](C)(C)[C@H]1CC=CC(=O)N(Cc2ccccc2)C1=O ZINC000071785342 363593352 /nfs/dbraw/zinc/59/33/52/363593352.db2.gz YMCFCAIEYLYGBD-AWEZNQCLSA-N 1 0 273.356 1.577 50 30 CDEARO C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)C#Cc2ccccc2)C1 ZINC000247441837 358326284 /nfs/dbraw/zinc/32/62/84/358326284.db2.gz XCVWDJXGEOUYIZ-DLBZAZTESA-N 1 0 282.387 1.981 50 30 CDEARO N#Cc1ccnc(N2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)c1 ZINC000095442043 358437484 /nfs/dbraw/zinc/43/74/84/358437484.db2.gz VCUGRFLUSFSKPC-LSDHHAIUSA-N 1 0 286.379 1.379 50 30 CDEARO Cc1ccccc1C(=O)Oc1ccc(C=NNC(=N)N)cc1 ZINC000220979180 359201714 /nfs/dbraw/zinc/20/17/14/359201714.db2.gz CZBQFQPUQSFSGN-VXLYETTFSA-N 1 0 296.330 1.822 50 30 CDEARO C[N@@H+]1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(C#N)c1)C2 ZINC000221219707 359525872 /nfs/dbraw/zinc/52/58/72/359525872.db2.gz RNDNCFVHCSKNJF-ZFWWWQNUSA-N 1 0 269.348 1.724 50 30 CDEARO C#C[C@](C)(CC)[NH2+]CCOc1ccc(S(N)(=O)=O)cc1 ZINC000408523274 359930476 /nfs/dbraw/zinc/93/04/76/359930476.db2.gz IHVAIHGAZPGOQG-CQSZACIVSA-N 1 0 296.392 1.104 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCC[C@H]1CCOC1 ZINC000426500377 360678159 /nfs/dbraw/zinc/67/81/59/360678159.db2.gz YFLWNJIHFIIVQE-SNVBAGLBSA-N 1 0 268.386 1.442 50 30 CDEARO N#Cc1ccsc1NC(=O)CC[N@H+]1CCC[C@@H](O)C1 ZINC000024166909 361062163 /nfs/dbraw/zinc/06/21/63/361062163.db2.gz GHIGRSZZGVXRBZ-LLVKDONJSA-N 1 0 279.365 1.405 50 30 CDEARO CNC(=O)C(C)(C)C[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC000183839033 189369438 /nfs/dbraw/zinc/36/94/38/189369438.db2.gz SCZHHCJRYSLGQL-NSHDSACASA-N 1 0 259.353 1.981 50 30 CDEARO C[C@H]1C[N@H+](C)CCN1CCC(=O)Nc1sccc1C#N ZINC000089939228 366974331 /nfs/dbraw/zinc/97/43/31/366974331.db2.gz PITGPPKPVYQOKH-NSHDSACASA-N 1 0 292.408 1.584 50 30 CDEARO CCC12CN3CC(C[N@H+](C1)CC3)[C@H]2/N=C/c1ccccn1 ZINC000252327481 367390001 /nfs/dbraw/zinc/39/00/01/367390001.db2.gz AUNUBIKTQRDULX-WBFXPDNUSA-N 1 0 284.407 1.527 50 30 CDEARO C#CC[N@H+]1CCC[C@H]1COC(=O)c1cccc(C#N)c1 ZINC000095440714 374942819 /nfs/dbraw/zinc/94/28/19/374942819.db2.gz IPXBYVBSIQRBFF-HNNXBMFYSA-N 1 0 268.316 1.813 50 30 CDEARO COC(=O)[C@H]1C[C@@H]([N@H+](C)Cc2ccc(C#N)cc2)[C@@H](O)C1 ZINC000096444992 533509848 /nfs/dbraw/zinc/50/98/48/533509848.db2.gz XORZERFBBBOXQA-ZNMIVQPWSA-N 1 0 288.347 1.303 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2ccn(CCC)n2)CC1 ZINC000096182307 393166795 /nfs/dbraw/zinc/16/67/95/393166795.db2.gz IOBFXFFOGSYFKC-UHFFFAOYSA-N 1 0 276.384 1.673 50 30 CDEARO O=C(C[N+]12CCN(CC1)CC2)c1ccc(Cl)cc1 ZINC000003197288 169867399 /nfs/dbraw/zinc/86/73/99/169867399.db2.gz QVIAQKWEKQCYBM-UHFFFAOYSA-N 1 0 265.764 1.669 50 30 CDEARO O=C(NCC[NH2+]C[C@@H]1CC=CCC1)C1N=CC=CC1=O ZINC000178926723 261762939 /nfs/dbraw/zinc/76/29/39/261762939.db2.gz YRYXOZFAIZFSOK-DKASORFFSA-N 1 0 275.352 1.459 50 30 CDEARO CC(C)[N@@H+]1CCO[C@H](CC(=O)N2CCC(C)(C#N)CC2)C1 ZINC000670466645 483057179 /nfs/dbraw/zinc/05/71/79/483057179.db2.gz MJGDIDOKRGPCBR-CQSZACIVSA-N 1 0 293.411 1.638 50 30 CDEARO CN(CC(=O)N1CCC(C#N)CC1)Cc1ccncc1 ZINC000244828626 361864373 /nfs/dbraw/zinc/86/43/73/361864373.db2.gz TZRJRKBTLYCNMK-UHFFFAOYSA-N 1 0 272.352 1.276 50 30 CDEARO CC[N@@H+]1CC[C@H]2[C@@H](C1)OCCN2C(=O)C1(C#N)CCCC1 ZINC000253416467 361936361 /nfs/dbraw/zinc/93/63/61/361936361.db2.gz DFMBJPHZHZISDC-UONOGXRCSA-N 1 0 291.395 1.392 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccn(C)c2)cc1OC ZINC000001815269 355953239 /nfs/dbraw/zinc/95/32/39/355953239.db2.gz LAFCPKFLOYKEMM-UHFFFAOYSA-N 1 0 261.301 1.213 50 30 CDEARO C=CCOc1ccccc1CN1CCO[C@H]([C@H](C)[NH3+])C1 ZINC000097095749 357952918 /nfs/dbraw/zinc/95/29/18/357952918.db2.gz LMRCZRCHUCBZFQ-BBRMVZONSA-N 1 0 276.380 1.799 50 30 CDEARO N#Cc1ccccc1C(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000220096004 357959068 /nfs/dbraw/zinc/95/90/68/357959068.db2.gz FHJDNOICWBWBEF-HOTGVXAUSA-N 1 0 299.374 1.229 50 30 CDEARO CCO[C@@H]1C[C@@H](NC(=[NH2+])N2CCCCC2)[C@@]12CCCO2 ZINC000195562700 358565390 /nfs/dbraw/zinc/56/53/90/358565390.db2.gz UMLXDOJPLFEBLC-NFAWXSAZSA-N 1 0 281.400 1.514 50 30 CDEARO Cc1ccc(C(=O)NC(=N)NC(=[NH2+])N2CCOCC2)cc1 ZINC000032611738 359235240 /nfs/dbraw/zinc/23/52/40/359235240.db2.gz TYCWXBBNUYUQKO-UHFFFAOYSA-N 1 0 289.339 1.091 50 30 CDEARO C=CC[C@]1(C(=O)NCCCc2c[nH]nc2C)CCC[NH2+]1 ZINC000635528431 361703100 /nfs/dbraw/zinc/70/31/00/361703100.db2.gz SSPMHTCIQVSBRX-OAHLLOKOSA-N 1 0 276.384 1.465 50 30 CDEARO CC#CC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO ZINC000278437713 374056371 /nfs/dbraw/zinc/05/63/71/374056371.db2.gz SIBNNPGIBKCJMB-JKSUJKDBSA-N 1 0 286.375 1.009 50 30 CDEARO C=CCc1c(C)[nH+]c(N)nc1NCCn1nc(C)nc1C ZINC000095363990 378220544 /nfs/dbraw/zinc/22/05/44/378220544.db2.gz IXHWWVHWUCBMHJ-UHFFFAOYSA-N 1 0 287.371 1.416 50 30 CDEARO CCCC[C@@H](C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1 ZINC000095413792 184972681 /nfs/dbraw/zinc/97/26/81/184972681.db2.gz OCZABFYYQBSIJB-LBPRGKRZSA-N 1 0 281.381 1.354 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1c(C)nn(C)c1C ZINC000095429444 390496593 /nfs/dbraw/zinc/49/65/93/390496593.db2.gz KBQAMGKIEKRJRS-GFCCVEGCSA-N 1 0 291.395 1.927 50 30 CDEARO C#C[C@@H](NC(=O)N[C@H]1CCC[N@@H+](CC)C1)C(C)C ZINC000252487291 533256891 /nfs/dbraw/zinc/25/68/91/533256891.db2.gz HTXKSHMDMOHWRA-QWHCGFSZSA-N 1 0 251.374 1.428 50 30 CDEARO Cc1ccc(C#N)c(NC[C@@H]2COCC[N@@H+](C)C2)n1 ZINC000072144396 176324425 /nfs/dbraw/zinc/32/44/25/176324425.db2.gz IYQZZKZQJIFWBT-LBPRGKRZSA-N 1 0 260.341 1.252 50 30 CDEARO C[N@@H+]1CCN(c2ccnc(C#N)n2)C[C@H]1C(C)(C)C ZINC000874435249 632390416 /nfs/dbraw/zinc/39/04/16/632390416.db2.gz PBPLKDRCWYBXSC-NSHDSACASA-N 1 0 259.357 1.515 50 30 CDEARO COC(=O)[C@@]12CCC[C@H]1C[N@H+](Cc1ccc(C#N)o1)C2 ZINC000096009052 185063928 /nfs/dbraw/zinc/06/39/28/185063928.db2.gz KAEJARGWAHANKY-XHDPSFHLSA-N 1 0 274.320 1.926 50 30 CDEARO C[NH+]=C(NCc1cccc(Cl)c1)NCC1=COCCO1 ZINC000097212805 342217403 /nfs/dbraw/zinc/21/74/03/342217403.db2.gz KWPVYXGOBGUXTF-UHFFFAOYSA-N 1 0 295.770 1.893 50 30 CDEARO C[N@H+](CC#CCNS(=O)(=O)C1CC1)Cc1ccccc1 ZINC000085470679 179076293 /nfs/dbraw/zinc/07/62/93/179076293.db2.gz IXZPVMCGSURNCQ-UHFFFAOYSA-N 1 0 292.404 1.204 50 30 CDEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cncn2CCOC)C1 ZINC000091503686 180175397 /nfs/dbraw/zinc/17/53/97/180175397.db2.gz FXYIYCKBCSGCBZ-MRXNPFEDSA-N 1 0 293.411 1.680 50 30 CDEARO CCC[C@H]1CN(C(=O)c2ccccc2C#N)C[C@@H]1[NH3+] ZINC000091586175 180199580 /nfs/dbraw/zinc/19/95/80/180199580.db2.gz OGZUMFPDIQJYIY-JSGCOSHPSA-N 1 0 257.337 1.758 50 30 CDEARO N#Cc1cccnc1NC[C@@H]1CN2CCCC[C@H]2CO1 ZINC000108326418 186210939 /nfs/dbraw/zinc/21/09/39/186210939.db2.gz WDURPBQFPQRPBG-UONOGXRCSA-N 1 0 272.352 1.618 50 30 CDEARO CC[NH+](CC)CC#CCNS(=O)(=O)c1ccccc1 ZINC000003632338 363175329 /nfs/dbraw/zinc/17/53/29/363175329.db2.gz VMKCEIPRFUUBHG-UHFFFAOYSA-N 1 0 280.393 1.310 50 30 CDEARO CCNC(NCc1cccc([N+](=O)[O-])c1)=[NH+]CC ZINC000195529792 363445788 /nfs/dbraw/zinc/44/57/88/363445788.db2.gz PSGZBHOGUIOYCE-UHFFFAOYSA-N 1 0 250.302 1.670 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@H]2CCC[C@@H]2C[NH3+])ccc1F ZINC000089091595 283110850 /nfs/dbraw/zinc/11/08/50/283110850.db2.gz QLSSPSIHUFUZJA-RNCFNFMXSA-N 1 0 297.355 1.103 50 30 CDEARO CCNC(NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)=[NH+]CC ZINC000195559263 363464990 /nfs/dbraw/zinc/46/49/90/363464990.db2.gz ITYNVSTYTLTJHE-LBPRGKRZSA-N 1 0 298.431 1.818 50 30 CDEARO C=CCNC(=O)CN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695263 361436095 /nfs/dbraw/zinc/43/60/95/361436095.db2.gz KYCIQVABRJPYOV-LLVKDONJSA-N 1 0 277.324 1.890 50 30 CDEARO C[NH+](C)CC#CCNC(=O)Cn1ccc2ccccc21 ZINC000075164275 367953667 /nfs/dbraw/zinc/95/36/67/367953667.db2.gz GYHKBBFFAMDUDH-UHFFFAOYSA-N 1 0 269.348 1.323 50 30 CDEARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC000426549148 374470122 /nfs/dbraw/zinc/47/01/22/374470122.db2.gz KYFAZQAANRTORY-LLVKDONJSA-N 1 0 272.352 1.585 50 30 CDEARO CCNC(NCCc1cccc([N+](=O)[O-])c1)=[NH+]CC ZINC000097230027 375157259 /nfs/dbraw/zinc/15/72/59/375157259.db2.gz MPTKIHXGRUEAEI-UHFFFAOYSA-N 1 0 264.329 1.712 50 30 CDEARO C=CCc1c(C)[nH+]c(N)nc1NCCc1ccnn1C ZINC000095387987 378221323 /nfs/dbraw/zinc/22/13/23/378221323.db2.gz JOEGIDZSJAQBEU-UHFFFAOYSA-N 1 0 272.356 1.484 50 30 CDEARO CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@H](C[NH+](C)C)C(=O)O[C@@H]2[C@@H]13 ZINC000003994491 391934194 /nfs/dbraw/zinc/93/41/94/391934194.db2.gz QPLBGBUETBAFIV-MYDCDKHLSA-N 1 0 291.391 1.994 50 30 biogenic CDEARO Cc1ccc([C@@H]2CSCCN2CC(=O)NCC#N)cc1 ZINC000096407679 393181227 /nfs/dbraw/zinc/18/12/27/393181227.db2.gz YSQNKQMXQCVXRD-AWEZNQCLSA-N 1 0 289.404 1.725 50 30 CDEARO CN(C)c1ccc(C=[NH+]Nc2ccnc(=O)[nH]2)cc1 ZINC000005092661 170065629 /nfs/dbraw/zinc/06/56/29/170065629.db2.gz NWIDOXNDJBEEST-OQLLNIDSSA-N 1 0 257.297 1.282 50 30 CDEARO N#Cc1cc2n(n1)CCC[N@H+](C[C@H]1CCCOC1)C2 ZINC000670445000 482994388 /nfs/dbraw/zinc/99/43/88/482994388.db2.gz DBTIWLFWUOSXQY-GFCCVEGCSA-N 1 0 260.341 1.387 50 30 CDEARO Cc1cc(C)n(C[C@@H](C)N2CCCn3nc(C#N)cc3C2)n1 ZINC000670454081 483025934 /nfs/dbraw/zinc/02/59/34/483025934.db2.gz DNJGBQVNCYDIGW-CQSZACIVSA-N 1 0 298.394 1.863 50 30 CDEARO Cn1cc(C[N@H+](C)CC2(CO)CCCC2)cc1C#N ZINC000670470306 483069080 /nfs/dbraw/zinc/06/90/80/483069080.db2.gz UAGZJJBZNIGYBJ-UHFFFAOYSA-N 1 0 261.369 1.881 50 30 CDEARO C=CCC1(CC=C)CCC[N@H+]1C[C@@]1(O)CCCN(C)C1=O ZINC000012712899 900460466 /nfs/dbraw/zinc/46/04/66/900460466.db2.gz FIMHAFJENBVLBS-KRWDZBQOSA-N 1 0 292.423 1.957 50 30 CDEARO C=CCNC(NCCCCn1ccccc1=O)=[NH+]CC=C ZINC000095948127 934999942 /nfs/dbraw/zinc/99/99/42/934999942.db2.gz CRIDWRMJIYAADM-UHFFFAOYSA-N 1 0 288.395 1.536 50 30 CDEARO CCNC(NCC1CCN(CC(F)(F)F)CC1)=[NH+]CC ZINC000187117650 342452938 /nfs/dbraw/zinc/45/29/38/342452938.db2.gz IHIYRJOSRUBDCD-UHFFFAOYSA-N 1 0 294.365 1.836 50 30 CDEARO CNC(NCc1cn(C)nc1-c1ccccc1)=[NH+]C ZINC000097238497 185571554 /nfs/dbraw/zinc/57/15/54/185571554.db2.gz VQZDJXJIQXLEAO-UHFFFAOYSA-N 1 0 257.341 1.382 50 30 CDEARO CC1(C)N=C(Nc2cccc(Br)c2)NC(=[NH2+])N1 ZINC000019331645 356481216 /nfs/dbraw/zinc/48/12/16/356481216.db2.gz ODCAEXNEGXTNBY-UHFFFAOYSA-N 1 0 296.172 1.890 50 30 CDEARO Cc1cc(N2CCOCC2)nc(SCCC#N)n1 ZINC000005744146 357706823 /nfs/dbraw/zinc/70/68/23/357706823.db2.gz YONIMCKAFUPFAU-UHFFFAOYSA-N 1 0 264.354 1.627 50 30 CDEARO Cn1cccc1[C@H](CNC(=O)c1ccc(C#N)cc1)[NH+](C)C ZINC000011846542 360349447 /nfs/dbraw/zinc/34/94/47/360349447.db2.gz NVIGOCLUZQENDV-INIZCTEOSA-N 1 0 296.374 1.929 50 30 CDEARO N#Cc1ccccc1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000215846041 375305922 /nfs/dbraw/zinc/30/59/22/375305922.db2.gz RSKCCNFXZQASGQ-CYBMUJFWSA-N 1 0 255.321 1.478 50 30 CDEARO N#Cc1ccc(OC[C@H](O)C[NH2+]C2CCC(O)CC2)cc1 ZINC000003381562 375672972 /nfs/dbraw/zinc/67/29/72/375672972.db2.gz HKIGMMINXURUAK-YMAMQOFZSA-N 1 0 290.363 1.191 50 30 CDEARO CC/[NH+]=C1/NN/C(=C2\C=CC(=NC(C)=O)C=C2F)CS1 ZINC000606348164 375817772 /nfs/dbraw/zinc/81/77/72/375817772.db2.gz ALPIZLNXKFCQAY-JFLYVUNXSA-N 1 0 294.355 1.868 50 30 CDEARO N#Cc1ccc(N2CC[NH+](C[C@H]3CCCOC3)CC2)nc1 ZINC000244708082 377792867 /nfs/dbraw/zinc/79/28/67/377792867.db2.gz KNCFFDSRSBJCPV-OAHLLOKOSA-N 1 0 286.379 1.502 50 30 CDEARO N#CCC(=O)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000033318484 390860125 /nfs/dbraw/zinc/86/01/25/390860125.db2.gz WCZCTBJSMZYQFT-DAXSKMNVSA-N 1 0 269.348 1.758 50 30 CDEARO CCC[C@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@H]1[NH+](C)C ZINC000091755534 390891567 /nfs/dbraw/zinc/89/15/67/390891567.db2.gz PJHKQLRUROKONI-KBPBESRZSA-N 1 0 293.411 1.495 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(C)cn2)CC1 ZINC000048707544 391374359 /nfs/dbraw/zinc/37/43/59/391374359.db2.gz ILRDQZDAHOMGTR-UHFFFAOYSA-N 1 0 257.337 1.674 50 30 CDEARO C#C[C@](C)(CC)OC[C@H](O)C[N@@H+]1CCC[C@H](C)C1 ZINC000035354130 391382580 /nfs/dbraw/zinc/38/25/80/391382580.db2.gz HHHCNLPFZRQVIP-RRFJBIMHSA-N 1 0 253.386 1.898 50 30 CDEARO NC(=O)Cn1c(-c2ccccc2)c[n+]2ccccc12 ZINC000013774694 170592290 /nfs/dbraw/zinc/59/22/90/170592290.db2.gz BBYIBUDRWZFIGB-UHFFFAOYSA-O 1 0 252.297 1.379 50 30 CDEARO CCC[NH+]1CCN(CC(=O)Nc2nnc(C)s2)CC1 ZINC000020595199 171263907 /nfs/dbraw/zinc/26/39/07/171263907.db2.gz GVPRAYWHCJUSIZ-UHFFFAOYSA-N 1 0 283.401 1.462 50 30 CDEARO CCC12CN3CC(C[N@H+](C1)CC3)[C@@H]2/N=C/c1ccccn1 ZINC000022454213 171388082 /nfs/dbraw/zinc/38/80/82/171388082.db2.gz AUNUBIKTQRDULX-PQTRTQKGSA-N 1 0 284.407 1.527 50 30 CDEARO C[C@H](CN1CCCC1=O)[NH2+]Cc1ccc(C#N)cc1 ZINC000037782352 279299041 /nfs/dbraw/zinc/29/90/41/279299041.db2.gz ICNGSTPRWWGDJB-GFCCVEGCSA-N 1 0 257.337 1.659 50 30 CDEARO C=CCOc1ccc(C[NH2+]CC(N)=O)cc1CC=C ZINC000055343030 519034314 /nfs/dbraw/zinc/03/43/14/519034314.db2.gz DNCHYFDSMGGIOJ-UHFFFAOYSA-N 1 0 260.337 1.555 50 30 CDEARO CC(=O)ONC(=[NH2+])Cc1ccc(-c2csnn2)cc1 ZINC000015924207 519753968 /nfs/dbraw/zinc/75/39/68/519753968.db2.gz ZKFKIQUCYUDMPK-UHFFFAOYSA-N 1 0 276.321 1.583 50 30 CDEARO CNC(NC[C@@H](c1ccccc1Cl)N(C)C)=[NH+]C ZINC000195522075 524038720 /nfs/dbraw/zinc/03/87/20/524038720.db2.gz DKNBUHOGUPBJFI-LBPRGKRZSA-N 1 0 268.792 1.738 50 30 CDEARO Cc1cc(C)c(C#N)c(NC[C@H]2C[N@@H+](C)CCN2C)n1 ZINC000069052408 524216310 /nfs/dbraw/zinc/21/63/10/524216310.db2.gz GPHNOLNVKDOYAJ-ZDUSSCGKSA-N 1 0 273.384 1.228 50 30 CDEARO C[N@@H+]1CCN(c2cnc(C#N)cn2)C[C@@H]1C(C)(C)C ZINC000874435219 632390897 /nfs/dbraw/zinc/39/08/97/632390897.db2.gz NJGAWGIBEICJRM-GFCCVEGCSA-N 1 0 259.357 1.515 50 30 CDEARO CCC[NH+]1CCC(N2CCN([C@@H](C)C#N)CC2)CC1 ZINC000195559615 342628468 /nfs/dbraw/zinc/62/84/68/342628468.db2.gz AIVXCCMMYANYHR-AWEZNQCLSA-N 1 0 264.417 1.390 50 30 CDEARO C=CCc1c(C)[nH+]c(N)nc1N(C)Cc1ncc[nH]1 ZINC000091998164 180302703 /nfs/dbraw/zinc/30/27/03/180302703.db2.gz VEVVKDKXDVHTNO-UHFFFAOYSA-N 1 0 258.329 1.455 50 30 CDEARO Cc1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C[C@H]2C)c1C#N ZINC000253370379 350494300 /nfs/dbraw/zinc/49/43/00/350494300.db2.gz QBRMRBADJDCRQN-NEPJUHHUSA-N 1 0 293.392 1.367 50 30 CDEARO N#Cc1c(N)[n+](=O)c2cc(Cl)c(Cl)cc2n1O ZINC000019292231 351301535 /nfs/dbraw/zinc/30/15/35/351301535.db2.gz ASMTWQRUGWFKPH-UHFFFAOYSA-N 1 0 272.071 1.554 50 30 CDEARO N#Cc1c(C#N)c(N2CC[NH2+]CC2)nc2c1CCCC2 ZINC000035325255 283073202 /nfs/dbraw/zinc/07/32/02/283073202.db2.gz JFEGVJVBKMVMIR-UHFFFAOYSA-N 1 0 267.336 1.113 50 30 CDEARO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(C)n2C)cc1 ZINC000004602407 357177640 /nfs/dbraw/zinc/17/76/40/357177640.db2.gz ICOSYARARQWDIV-UHFFFAOYSA-N 1 0 287.319 1.819 50 30 CDEARO C=CCc1cc(CN2CCO[C@H](C[NH3+])C2)ccc1OC ZINC000426677827 360695882 /nfs/dbraw/zinc/69/58/82/360695882.db2.gz CXXAMXJQVIEVGC-OAHLLOKOSA-N 1 0 276.380 1.583 50 30 CDEARO N#Cc1ccc(N2CC[NH+](C[C@@H]3CCOC3)CC2)nc1 ZINC000244741919 364412564 /nfs/dbraw/zinc/41/25/64/364412564.db2.gz NZCMZVTYPWPBAP-AWEZNQCLSA-N 1 0 272.352 1.112 50 30 CDEARO N#Cc1ccccc1C[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424604 390515972 /nfs/dbraw/zinc/51/59/72/390515972.db2.gz OQPIAQSJCRYXOT-OAHLLOKOSA-N 1 0 285.391 1.712 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccsc1 ZINC000036099281 391898617 /nfs/dbraw/zinc/89/86/17/391898617.db2.gz QLVYPNLTKYMZFP-CQSZACIVSA-N 1 0 285.409 1.760 50 30 CDEARO CN(C)C(=[NH+]Cc1ccn(C2CCCC2)n1)N(C)C ZINC000119589682 262168471 /nfs/dbraw/zinc/16/84/71/262168471.db2.gz CRUMSKMQRQWSPX-UHFFFAOYSA-N 1 0 263.389 1.977 50 30 CDEARO CC[N+](CC)=C1SC2=CS(=O)(=O)C[C@]2(C)S1 ZINC000002405072 281354199 /nfs/dbraw/zinc/35/41/99/281354199.db2.gz PJZWBVRQGOCDFZ-JTQLQIEISA-N 1 0 278.444 1.903 50 30 CDEARO CCNC(NC[C@H](C)Oc1cccc(OC)c1)=[NH+]C ZINC000096449211 528941576 /nfs/dbraw/zinc/94/15/76/528941576.db2.gz KFGPNDDCVDHIFI-NSHDSACASA-N 1 0 265.357 1.647 50 30 CDEARO C[NH+]1CCC(N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000065462556 536339509 /nfs/dbraw/zinc/33/95/09/536339509.db2.gz FAYJKIOYXITBDH-UHFFFAOYSA-N 1 0 285.395 1.169 50 30 CDEARO CNC(NCCCOc1cccc(OC)c1)=[NH+]C ZINC000239672747 361746986 /nfs/dbraw/zinc/74/69/86/361746986.db2.gz BVANOQJMFZOXLG-UHFFFAOYSA-N 1 0 251.330 1.259 50 30 CDEARO C=CCn1cc(CN2C[C@H]([NH+](C)C)[C@@H](C3CC3)C2)cn1 ZINC000091848091 180270913 /nfs/dbraw/zinc/27/09/13/180270913.db2.gz ZFELNFPURIDJNY-CVEARBPZSA-N 1 0 274.412 1.841 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2ccc(C#N)cc2F)C[C@H]1C ZINC000106840908 186139515 /nfs/dbraw/zinc/13/95/15/186139515.db2.gz DOJOWIBBFCGXRZ-OLZOCXBDSA-N 1 0 291.370 1.584 50 30 CDEARO CNC(=S)C(C(C)=O)[n+]1ccc2ccccc2c1 ZINC000019890696 356514350 /nfs/dbraw/zinc/51/43/50/356514350.db2.gz CETCIPLYLBZOOT-UHFFFAOYSA-O 1 0 259.354 1.992 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2C[C@H]3CCCC[C@@H]3C2)CC1 ZINC000089261679 356707730 /nfs/dbraw/zinc/70/77/30/356707730.db2.gz DHQYOOMRNULKGL-HZPDHXFCSA-N 1 0 274.408 1.980 50 30 CDEARO C=CC[NH2+][C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000002768217 358879341 /nfs/dbraw/zinc/87/93/41/358879341.db2.gz HNDOZYRJVCQYFN-ZDUSSCGKSA-N 1 0 258.321 1.657 50 30 CDEARO CC1=[N+](CC(=O)NC(C)(C)C)CCc2ccccc21 ZINC000002183379 368079407 /nfs/dbraw/zinc/07/94/07/368079407.db2.gz OPGNPYHYVUZBLT-UHFFFAOYSA-O 1 0 259.373 1.979 50 30 CDEARO Cc1cnc(CCNC(=[NH2+])N2CCCCCC2)nc1 ZINC000097230032 375157048 /nfs/dbraw/zinc/15/70/48/375157048.db2.gz JRFVNNHQUZZBLF-UHFFFAOYSA-N 1 0 261.373 1.518 50 30 CDEARO C=CCn1cc(C[N@@H+](C)CCc2cnn(C)c2)cn1 ZINC000215213443 375415375 /nfs/dbraw/zinc/41/53/75/375415375.db2.gz PSSCNADZQYEAED-UHFFFAOYSA-N 1 0 259.357 1.477 50 30 CDEARO COC(=O)[C@@H]1C[C@H](O)[C@@H]([N@H+](C)Cc2ccc(C#N)cc2)C1 ZINC000096444993 533066488 /nfs/dbraw/zinc/06/64/88/533066488.db2.gz XORZERFBBBOXQA-KKUMJFAQSA-N 1 0 288.347 1.303 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2ccnn2CCC)CC1 ZINC000096182301 256794877 /nfs/dbraw/zinc/79/48/77/256794877.db2.gz MLLMQHUYOVKPEN-UHFFFAOYSA-N 1 0 276.384 1.673 50 30 CDEARO C[C@@]1(C(=O)C[n+]2cccc(Br)c2)CCC(=O)O1 ZINC000001830160 169758848 /nfs/dbraw/zinc/75/88/48/169758848.db2.gz MCSFITWUZRVZEM-LBPRGKRZSA-N 1 0 299.144 1.401 50 30 CDEARO C=CCNC(=[NH2+])SCc1nc2ccccc2c(=O)[nH]1 ZINC000005129855 170069232 /nfs/dbraw/zinc/06/92/32/170069232.db2.gz DDQJKXKSXMYPGK-UHFFFAOYSA-N 1 0 274.349 1.867 50 30 CDEARO CC[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1 ZINC000020390383 171179032 /nfs/dbraw/zinc/17/90/32/171179032.db2.gz RVKGDXAIAJKCAA-UHFFFAOYSA-N 1 0 259.353 1.575 50 30 CDEARO N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C[NH3+])cc1 ZINC000089107798 303199128 /nfs/dbraw/zinc/19/91/28/303199128.db2.gz SNOISXPAVHYUOW-TZMCWYRMSA-N 1 0 293.392 1.354 50 30 CDEARO CCC[N@@H+]1CCC[C@H](Nc2ncc(C#N)c(N)n2)C1 ZINC000670459232 483040656 /nfs/dbraw/zinc/04/06/56/483040656.db2.gz XBOIDAQAICOMFF-NSHDSACASA-N 1 0 260.345 1.217 50 30 CDEARO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CC(Oc2ccccc2)C1 ZINC000670459472 483042317 /nfs/dbraw/zinc/04/23/17/483042317.db2.gz HOYUDSPYRADYMH-INIZCTEOSA-N 1 0 286.375 1.927 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1ncccc1C ZINC000426674223 681712680 /nfs/dbraw/zinc/71/26/80/681712680.db2.gz MUXNKNYBDIDXDD-UHFFFAOYSA-N 1 0 275.381 1.919 50 30 CDEARO Cc1cc(C[NH2+][C@@H]2CCCN(O)C2=O)ccc1F ZINC000585117340 921110282 /nfs/dbraw/zinc/11/02/82/921110282.db2.gz YVNQISNJKRWUIH-GFCCVEGCSA-N 1 0 252.289 1.604 50 30 CDEARO C#CCCC1(CCC(=O)N2CC([NH+]3CCCC3)C2)N=N1 ZINC000952879125 910439113 /nfs/dbraw/zinc/43/91/13/910439113.db2.gz AGJIDIDRENKNFM-UHFFFAOYSA-N 1 0 274.368 1.649 50 30 CDEARO N#Cc1ccc(C[NH2+]C[C@@H]2COC3(CCOCC3)O2)o1 ZINC000095991127 185058580 /nfs/dbraw/zinc/05/85/80/185058580.db2.gz IHEWMRJOZKDMAI-CYBMUJFWSA-N 1 0 278.308 1.163 50 30 CDEARO CCNC(NC[C@H]1COC2(CCCCC2)O1)=[NH+]CC ZINC000195550226 342626833 /nfs/dbraw/zinc/62/68/33/342626833.db2.gz GZCXDHGZSGORNX-LBPRGKRZSA-N 1 0 269.389 1.637 50 30 CDEARO CCNC(NCCc1sc(C)nc1C)=[NH+]CC ZINC000097212424 342204159 /nfs/dbraw/zinc/20/41/59/342204159.db2.gz PQTPOTFJNHCILP-UHFFFAOYSA-N 1 0 254.403 1.877 50 30 CDEARO C[NH+]1C[C@]2(C)CN(c3ccc(C#N)cn3)C[C@@]2(C)C1 ZINC000585132612 342215222 /nfs/dbraw/zinc/21/52/22/342215222.db2.gz FSSGNDXVGDASBS-HUUCEWRRSA-N 1 0 256.353 1.731 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)C(=O)[C@@H]1CCCCC(=O)N1 ZINC000584833536 346449190 /nfs/dbraw/zinc/44/91/90/346449190.db2.gz XPSXBZABTYEKQW-ZDUSSCGKSA-N 1 0 281.400 1.012 50 30 CDEARO CC(=O)N1CC[C@H]([NH2+]Cc2cccc(C#N)c2)[C@H](C)C1 ZINC000089937549 347626573 /nfs/dbraw/zinc/62/65/73/347626573.db2.gz VWXOOWFRPJGELB-WBMJQRKESA-N 1 0 271.364 1.905 50 30 CDEARO CC(C)[C@H]1CN(Cc2cc(C#N)n(C)c2)C[C@@H]1[NH+](C)C ZINC000091987080 180298692 /nfs/dbraw/zinc/29/86/92/180298692.db2.gz GBWRJXWYWDYNPT-CVEARBPZSA-N 1 0 274.412 1.915 50 30 CDEARO N#Cc1ccc(C(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)cc1 ZINC000106166488 186103858 /nfs/dbraw/zinc/10/38/58/186103858.db2.gz JAYDHGGYVPJFFS-LSDHHAIUSA-N 1 0 285.347 1.151 50 30 CDEARO CC[NH+](CC)CCCNC(=O)C(=O)Nc1nnc(C)s1 ZINC000019912843 356514886 /nfs/dbraw/zinc/51/48/86/356514886.db2.gz GINGDPNIPDMALI-UHFFFAOYSA-N 1 0 299.400 1.283 50 30 CDEARO CO[C@H]1CCC[C@@H]1CNC(=[NH2+])N1CCCCCC1 ZINC000195549348 358560877 /nfs/dbraw/zinc/56/08/77/358560877.db2.gz QARFKTDXACVBOW-OLZOCXBDSA-N 1 0 253.390 1.992 50 30 CDEARO C[C@H]1CCCN(C(=[NH2+])NC[C@@H]2CCCCS2(=O)=O)C1 ZINC000195559377 358564764 /nfs/dbraw/zinc/56/47/64/358564764.db2.gz JRMZZWOQJWYQFJ-RYUDHWBXSA-N 1 0 287.429 1.000 50 30 CDEARO N#Cc1c(=S)[nH]c([NH+]2CCOCC2)c2c1CCCC2 ZINC000000226336 359339415 /nfs/dbraw/zinc/33/94/15/359339415.db2.gz CFMGOXXYRTUXRV-UHFFFAOYSA-N 1 0 275.377 1.957 50 30 CDEARO C=CCNC(=S)N1CC[NH+](C2CCCCC2)CC1 ZINC000003613421 360772005 /nfs/dbraw/zinc/77/20/05/360772005.db2.gz JDLJWCPCRGZDPD-UHFFFAOYSA-N 1 0 267.442 1.997 50 30 CDEARO COc1ccc(CNC(=[NH2+])NC[C@H](C)OC)cc1OC ZINC000189389117 189532334 /nfs/dbraw/zinc/53/23/34/189532334.db2.gz KSWYBWINEOAQLS-JTQLQIEISA-N 1 0 281.356 1.143 50 30 CDEARO C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH2+]3)[C@H]1O5 ZINC000034057874 364989638 /nfs/dbraw/zinc/98/96/38/364989638.db2.gz QUXLQAACGCFFEX-ISWURRPUSA-N 1 0 285.343 1.390 50 30 in-vitro CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cccn1C ZINC000089967881 366987272 /nfs/dbraw/zinc/98/72/72/366987272.db2.gz WSZLKDGGSUNMSY-CYBMUJFWSA-N 1 0 262.353 1.916 50 30 CDEARO C#CCOC1CC[NH+]([C@@H](C)C(=O)N(C)C(C)C)CC1 ZINC000095406249 374909032 /nfs/dbraw/zinc/90/90/32/374909032.db2.gz HAZXKLSHUJRKEY-ZDUSSCGKSA-N 1 0 266.385 1.356 50 30 CDEARO CC/[NH+]=C1/NN/C(=C2/C=CC(=NC(C)=O)C=C2F)CS1 ZINC000606348165 375818327 /nfs/dbraw/zinc/81/83/27/375818327.db2.gz ALPIZLNXKFCQAY-VEVWSCOMSA-N 1 0 294.355 1.868 50 30 CDEARO N#CCC[C@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245312447 378068910 /nfs/dbraw/zinc/06/89/10/378068910.db2.gz JGQSPSCSSXDSNY-WCVJEAGWSA-N 1 0 272.396 1.846 50 30 CDEARO C[NH+](C)CC#CCNC(=O)CCCc1ccccc1 ZINC000075164316 391598942 /nfs/dbraw/zinc/59/89/42/391598942.db2.gz NHOKUYCULNSWBU-UHFFFAOYSA-N 1 0 258.365 1.691 50 30 CDEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000001820809 169758744 /nfs/dbraw/zinc/75/87/44/169758744.db2.gz MFDHGHQVVWQUDX-AWEZNQCLSA-N 1 0 280.299 1.914 50 30 CDEARO N#Cc1c[nH]c(C(=O)NC[C@@H]2CC[N@@H+](C3CCCC3)C2)c1 ZINC000534658701 328341341 /nfs/dbraw/zinc/34/13/41/328341341.db2.gz LCKOJNJKXLVGRS-LBPRGKRZSA-N 1 0 286.379 1.881 50 30 CDEARO C=CCC(C)(C)C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000067433267 482316965 /nfs/dbraw/zinc/31/69/65/482316965.db2.gz XVOFXVSXFNAIID-UHFFFAOYSA-N 1 0 274.430 1.602 50 30 CDEARO CCn1cc(C[NH+]2CCC(c3nnc[nH]3)CC2)cc1C#N ZINC000670462615 483050858 /nfs/dbraw/zinc/05/08/58/483050858.db2.gz VYQJMAILIIHTSX-UHFFFAOYSA-N 1 0 284.367 1.877 50 30 CDEARO Cc1[nH]c(C[N@@H+]2CCC[C@@]3(CCC(=O)NC3)C2)cc1C#N ZINC000670473113 483082756 /nfs/dbraw/zinc/08/27/56/483082756.db2.gz LGFRXUMHMSFYCL-INIZCTEOSA-N 1 0 286.379 1.687 50 30 CDEARO CC[NH+]=C(NCCC1CCN(C(C)=O)CC1)NCC(C)C ZINC000195546199 520205330 /nfs/dbraw/zinc/20/53/30/520205330.db2.gz XKXIYUNXPGBNQR-UHFFFAOYSA-N 1 0 296.459 1.846 50 30 CDEARO CC(C)(C)C(=O)ONC(=[NH2+])Cc1ccc([N+](=O)[O-])cc1 ZINC000004893491 527609641 /nfs/dbraw/zinc/60/96/41/527609641.db2.gz VNCHOUWOKWTDAD-UHFFFAOYSA-N 1 0 279.296 1.999 50 30 CDEARO C[NH+](C)CC[C@@H]1CN(C(=O)C#Cc2ccccc2)CCO1 ZINC000011700066 686840020 /nfs/dbraw/zinc/84/00/20/686840020.db2.gz RQDWVRZFXUALEG-MRXNPFEDSA-N 1 0 286.375 1.217 50 30 CDEARO C[C@H](OCCCNC(=[NH2+])N1CCOCC1)c1ccccc1 ZINC000097001214 185149868 /nfs/dbraw/zinc/14/98/68/185149868.db2.gz QYDBVKRSPDJWAN-AWEZNQCLSA-N 1 0 291.395 1.801 50 30 CDEARO C[NH+]=C(N[C@@H]1C[C@@H]1C)N1CCC(OCCCOC)CC1 ZINC000097021783 185154152 /nfs/dbraw/zinc/15/41/52/185154152.db2.gz DSSAKEZAJLAFIC-GXTWGEPZSA-N 1 0 283.416 1.488 50 30 CDEARO COc1ccccc1[C@@H](C)CNC(=[NH2+])N1CCOCC1 ZINC000097212340 342217402 /nfs/dbraw/zinc/21/74/02/342217402.db2.gz VRGHUONPNPRYEE-LBPRGKRZSA-N 1 0 277.368 1.446 50 30 CDEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cnc(COC)nc2)C1 ZINC000091986151 180298420 /nfs/dbraw/zinc/29/84/20/180298420.db2.gz AOSJKTATJWYOQO-MRXNPFEDSA-N 1 0 291.395 1.774 50 30 CDEARO C#C[C@](C)(CC)OC[C@@H](O)C[N@@H+]1CCC[C@@H](C)C1 ZINC000012421403 366142383 /nfs/dbraw/zinc/14/23/83/366142383.db2.gz HHHCNLPFZRQVIP-QLFBSQMISA-N 1 0 253.386 1.898 50 30 CDEARO C[NH+](C)CC#C[Si](C)(c1ccccc1)c1ccccc1 ZINC000199502243 360943857 /nfs/dbraw/zinc/94/38/57/360943857.db2.gz LHLDWFKNGCZBMC-UHFFFAOYSA-N 1 0 279.459 1.984 50 30 CDEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]C[C@@H](C)O)c1=O ZINC000012449870 361276442 /nfs/dbraw/zinc/27/64/42/361276442.db2.gz MDQAAWBVQYTDJK-CYBMUJFWSA-N 1 0 286.375 1.966 50 30 CDEARO C=CC[C@@H](CC)NC(=O)N[C@H](C)CN1CC[NH+](C)CC1 ZINC000252483749 367568075 /nfs/dbraw/zinc/56/80/75/367568075.db2.gz FHUKGRPJOVBFOG-ZIAGYGMSSA-N 1 0 282.432 1.276 50 30 CDEARO C[N@H+](CCn1ccnc1)Cc1ccc(C#CCO)cc1 ZINC000215080296 372824298 /nfs/dbraw/zinc/82/42/98/372824298.db2.gz OKRYPYBRBZVIPF-UHFFFAOYSA-N 1 0 269.348 1.359 50 30 CDEARO CC(C)[NH+]1CCC(CNC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000299769084 373928866 /nfs/dbraw/zinc/92/88/66/373928866.db2.gz MNULCJJUFYGDTP-UHFFFAOYSA-N 1 0 274.368 1.737 50 30 CDEARO Cn1c(COc2cccc(C#N)c2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000252523218 374158063 /nfs/dbraw/zinc/15/80/63/374158063.db2.gz CBULVACQXHUPFC-HAQNSBGRSA-N 1 0 283.335 1.470 50 30 CDEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](CCn3cccn3)C2)nc1 ZINC000065502661 374272795 /nfs/dbraw/zinc/27/27/95/374272795.db2.gz PTTLFMFWFGSWNY-HNNXBMFYSA-N 1 0 296.378 1.584 50 30 CDEARO CN(C[C@]1(C)CC[N@H+](C)C1)C(=O)c1cc(C#N)c[nH]1 ZINC000426739034 374474865 /nfs/dbraw/zinc/47/48/65/374474865.db2.gz KTAHYTWJFKNDAF-CQSZACIVSA-N 1 0 260.341 1.300 50 30 CDEARO CC[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@@H]1[NH+](C)C ZINC000089948338 541983107 /nfs/dbraw/zinc/98/31/07/541983107.db2.gz VGTOQZODRUWDMY-STQMWFEESA-N 1 0 263.385 1.869 50 30 CDEARO C=CC[NH2+]C[C@H](O)COc1cccc2[nH]c(C)cc21 ZINC000004084728 391935931 /nfs/dbraw/zinc/93/59/31/391935931.db2.gz XEMXOZVUDSYSDW-LBPRGKRZSA-N 1 0 260.337 1.992 50 30 CDEARO CCO[C@H]1C[C@H]([NH+]=C(N(C)C)N(C)C)C12CCOCC2 ZINC000184644400 286521924 /nfs/dbraw/zinc/52/19/24/286521924.db2.gz WKKMMQMWKCYNDF-STQMWFEESA-N 1 0 283.416 1.440 50 30 CDEARO C[C@H](C(N)=O)[N@H+](C)Cc1ccccc1C(C)(C)C#N ZINC000095459817 279240651 /nfs/dbraw/zinc/24/06/51/279240651.db2.gz GRTFQQBSBUTGRL-LLVKDONJSA-N 1 0 259.353 1.793 50 30 CDEARO N#CC1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)ncn2)CC1 ZINC000244875023 294800777 /nfs/dbraw/zinc/80/07/77/294800777.db2.gz XLJBIVLFKLYDSG-TXEJJXNPSA-N 1 0 257.341 1.421 50 30 CDEARO N#CCSCCC[NH2+]C1(C(N)=O)CCCCC1 ZINC000088544971 303157023 /nfs/dbraw/zinc/15/70/23/303157023.db2.gz OIHLSWVPRGTGMT-UHFFFAOYSA-N 1 0 255.387 1.411 50 30 CDEARO COc1ccc(C(=O)C[n+]2cccc(CO)c2)cc1OC ZINC000003322087 523592934 /nfs/dbraw/zinc/59/29/34/523592934.db2.gz SOTDEPIGLJXLEV-UHFFFAOYSA-N 1 0 288.323 1.367 50 30 CDEARO C[N@@H+](CC1=CCCOC1)C[C@@H](O)c1ccc(C#N)cc1 ZINC000846004367 617420482 /nfs/dbraw/zinc/42/04/82/617420482.db2.gz LISYVBIFWUIQAV-MRXNPFEDSA-N 1 0 272.348 1.870 50 30 CDEARO C[C@H]1C[N@H+](C)CCN1C(=O)/C=C/c1ccccc1C#N ZINC000089937756 694885333 /nfs/dbraw/zinc/88/53/33/694885333.db2.gz SPLQHLQAJRXTOT-GWJCSSMESA-N 1 0 269.348 1.734 50 30 CDEARO C=CCOc1ccccc1C[NH+](C[C@H](C)O)C[C@H](C)O ZINC000023281252 723375517 /nfs/dbraw/zinc/37/55/17/723375517.db2.gz SUYZTXLJGUYTHL-KBPBESRZSA-N 1 0 279.380 1.815 50 30 CDEARO N#Cc1cc(C[NH2+]C2(CCO)CCOCC2)ccc1F ZINC000096485416 230381334 /nfs/dbraw/zinc/38/13/34/230381334.db2.gz JIEZUXGXDMUDPW-UHFFFAOYSA-N 1 0 278.327 1.719 50 30 CDEARO N#Cc1cccc(NC(=O)N2CC[N@@H+]3CC[C@H]2C3)c1 ZINC000585137269 342216090 /nfs/dbraw/zinc/21/60/90/342216090.db2.gz PYFREEZTEDICSI-ZDUSSCGKSA-N 1 0 256.309 1.480 50 30 CDEARO C[N@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc1cccc(C#N)c1 ZINC000685945066 539046131 /nfs/dbraw/zinc/04/61/31/539046131.db2.gz RQADATOEVBAKOF-OKILXGFUSA-N 1 0 270.336 1.869 50 30 CDEARO COc1ccc2c(c1)CCC[C@@H]2CNC(=[NH2+])N(C)C ZINC000097379188 358208575 /nfs/dbraw/zinc/20/85/75/358208575.db2.gz LDMDGTABISVRAH-GFCCVEGCSA-N 1 0 261.369 1.991 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccco1 ZINC000036096432 360911411 /nfs/dbraw/zinc/91/14/11/360911411.db2.gz WPLBFMSTEZULKL-CYBMUJFWSA-N 1 0 269.341 1.292 50 30 CDEARO CC(=O)[C@]1(C)N(O)[C@H](C)C(c2cccs2)[N+]1=O ZINC000007787392 369393453 /nfs/dbraw/zinc/39/34/53/369393453.db2.gz AYARGMIJERENOD-RDDDGLTNSA-N 1 0 254.311 1.446 50 30 CDEARO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1sccc1Cl ZINC000019321658 374716938 /nfs/dbraw/zinc/71/69/38/374716938.db2.gz ZLVCDMZJHFLVQK-UHFFFAOYSA-N 1 0 299.807 1.093 50 30 CDEARO C#CC1(OC[C@H](O)C[NH2+]C(C)(C)CO)CCCCC1 ZINC000016625499 377916642 /nfs/dbraw/zinc/91/66/42/377916642.db2.gz RPLFQPJIOULNCH-CYBMUJFWSA-N 1 0 269.385 1.061 50 30 CDEARO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@]2(CCOC2)C1 ZINC000084765672 483324987 /nfs/dbraw/zinc/32/49/87/483324987.db2.gz GVWLRWIQGHGGOX-ZFWWWQNUSA-N 1 0 279.384 1.107 50 30 CDEARO C#CCNC(NCCc1ccn(C(C)C)n1)=[NH+]CC ZINC000095963030 696038645 /nfs/dbraw/zinc/03/86/45/696038645.db2.gz VZHFUOZRAHEJDB-UHFFFAOYSA-N 1 0 261.373 1.195 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)c2ccon2)C1 ZINC000822523084 925627222 /nfs/dbraw/zinc/62/72/22/925627222.db2.gz YDYGBYWIYHWPQC-CYBMUJFWSA-N 1 0 275.352 1.530 50 30 CDEARO C[C@@H](CCN(C)c1nccnc1C#N)[NH+]1CCCC1 ZINC001506412977 975154665 /nfs/dbraw/zinc/15/46/65/975154665.db2.gz GJXCQQKWZQRLNI-LBPRGKRZSA-N 1 0 259.357 1.659 50 30 CDEARO Cc1c(C[NH2+][C@H](C(N)=O)C(C)(C)C)cc(C#N)n1C ZINC000095945447 185038151 /nfs/dbraw/zinc/03/81/51/185038151.db2.gz QPYZLMQXJQOHJY-GFCCVEGCSA-N 1 0 262.357 1.195 50 30 CDEARO CC(C)C[NH+]=C(NCC(=O)N(C)C)NCc1ccsc1 ZINC000195534529 342626484 /nfs/dbraw/zinc/62/64/84/342626484.db2.gz NDIYZWWRCKJPQN-UHFFFAOYSA-N 1 0 296.440 1.528 50 30 CDEARO C[C@@H](CNC(=[NH2+])N1CCCCCC1)Cn1cccn1 ZINC000097228091 342217322 /nfs/dbraw/zinc/21/73/22/342217322.db2.gz YAQUPJODVZPXQD-ZDUSSCGKSA-N 1 0 263.389 1.710 50 30 CDEARO CO[C@H](CNC(=[NH2+])N1CCOCC1)c1ccc(F)cc1 ZINC000252487256 342382078 /nfs/dbraw/zinc/38/20/78/342382078.db2.gz HTOYKLJHBNZRAP-CYBMUJFWSA-N 1 0 281.331 1.160 50 30 CDEARO N#Cc1cnc(NC2CC[NH+](C3CCCC3)CC2)nc1N ZINC000584896394 349357226 /nfs/dbraw/zinc/35/72/26/349357226.db2.gz GNBOKABBFIQIJI-UHFFFAOYSA-N 1 0 286.383 1.002 50 30 CDEARO N#Cc1cc[n+](CC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000025579785 356677964 /nfs/dbraw/zinc/67/79/64/356677964.db2.gz USOUQIBPXWFVFM-UHFFFAOYSA-N 1 0 268.252 1.637 50 30 CDEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(C)=O ZINC000247898864 359728620 /nfs/dbraw/zinc/72/86/20/359728620.db2.gz ABPVOMMSMULKQJ-NWANDNLSSA-N 1 0 293.411 1.152 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SC[C@@H]1CCOC1 ZINC000426535195 360682631 /nfs/dbraw/zinc/68/26/31/360682631.db2.gz PTOMORITKPMQPH-SECBINFHSA-N 1 0 254.359 1.051 50 30 CDEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1CCCOCC ZINC000299787389 200873661 /nfs/dbraw/zinc/87/36/61/200873661.db2.gz WJARXBSABYBKFI-ZDUSSCGKSA-N 1 0 254.374 1.570 50 30 CDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C ZINC000012384383 361228212 /nfs/dbraw/zinc/22/82/12/361228212.db2.gz GJJHHVPHEJDBTJ-CQSZACIVSA-N 1 0 297.439 1.790 50 30 CDEARO C[C@H](c1ccccn1)N(C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000108487684 373966718 /nfs/dbraw/zinc/96/67/18/373966718.db2.gz FWPSHEKRYAWFPA-MLGOLLRUSA-N 1 0 286.379 1.883 50 30 CDEARO C[N@@H+]1CCC[C@@H](OC(=O)COc2ccccc2C#N)C1 ZINC000003258004 375608145 /nfs/dbraw/zinc/60/81/45/375608145.db2.gz JIOONCBUQQDCQB-CYBMUJFWSA-N 1 0 274.320 1.574 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccc3c(c2)nnn3C)cc1 ZINC000004140939 169937531 /nfs/dbraw/zinc/93/75/31/169937531.db2.gz LLPFVGGZAVPOGC-UHFFFAOYSA-N 1 0 283.311 1.147 50 30 CDEARO N#Cc1ccnc(NCC[NH+]2CCC(CO)CC2)c1 ZINC000534653803 328338611 /nfs/dbraw/zinc/33/86/11/328338611.db2.gz WPFPJPDWIAWBGF-UHFFFAOYSA-N 1 0 260.341 1.069 50 30 CDEARO CNC(NC[C@@H](C)Oc1ccc(OC)cc1)=[NH+]C ZINC000252508980 329529245 /nfs/dbraw/zinc/52/92/45/329529245.db2.gz XZXHJZZEVIFKNW-SNVBAGLBSA-N 1 0 251.330 1.257 50 30 CDEARO CC[N@@H+]1CCCC[C@H]1CNc1ncc(C#N)c(N)n1 ZINC000670458673 483040912 /nfs/dbraw/zinc/04/09/12/483040912.db2.gz VRPCSBGZDKAICZ-NSHDSACASA-N 1 0 260.345 1.217 50 30 CDEARO CCn1cc(C[N@@H+]2CCC[C@@H](c3nnc[nH]3)C2)cc1C#N ZINC000670460426 483043626 /nfs/dbraw/zinc/04/36/26/483043626.db2.gz XEPJRRUDQHMBAC-CYBMUJFWSA-N 1 0 284.367 1.877 50 30 CDEARO [NH2+]=C(Nc1ccccc1)SCC(=O)N1CCOCC1 ZINC000006259051 526813053 /nfs/dbraw/zinc/81/30/53/526813053.db2.gz MDRJUNKHPDMLKZ-UHFFFAOYSA-N 1 0 279.365 1.225 50 30 CDEARO CCNC(NCc1cc(OC)ccc1OC(F)F)=[NH+]C ZINC000097021935 727434238 /nfs/dbraw/zinc/43/42/38/727434238.db2.gz JASGFNSOKLAWOF-UHFFFAOYSA-N 1 0 287.310 1.982 50 30 CDEARO OCC#Cc1csc(C[NH2+]Cc2cccc(CO)c2)c1 ZINC000952988417 727920739 /nfs/dbraw/zinc/92/07/39/727920739.db2.gz RHLNVDGVXJBJCJ-UHFFFAOYSA-N 1 0 287.384 1.874 50 30 CDEARO CCNC(NC[C@H](C)Oc1ccccc1OC)=[NH+]C ZINC000097011448 728363539 /nfs/dbraw/zinc/36/35/39/728363539.db2.gz REVGJTIZXFISIO-NSHDSACASA-N 1 0 265.357 1.647 50 30 CDEARO COc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1NC(C)=O ZINC000252507960 361852448 /nfs/dbraw/zinc/85/24/48/361852448.db2.gz WYMDQLRQODBMFV-UHFFFAOYSA-N 1 0 292.383 1.633 50 30 CDEARO CCc1nn(C)cc1CNC(=[NH2+])N1CCCCCC1 ZINC000092854194 342445703 /nfs/dbraw/zinc/44/57/03/342445703.db2.gz LWRRERAUPYAKKI-UHFFFAOYSA-N 1 0 263.389 1.673 50 30 CDEARO CCO[C@H]1C[C@@H]([NH+]=C(N(C)C)N(C)C)C12CCOCC2 ZINC000184644433 362303952 /nfs/dbraw/zinc/30/39/52/362303952.db2.gz WKKMMQMWKCYNDF-OLZOCXBDSA-N 1 0 283.416 1.440 50 30 CDEARO COCCNC(=[NH2+])NCCc1ccc(Cl)cc1 ZINC000195529762 363446625 /nfs/dbraw/zinc/44/66/25/363446625.db2.gz LCMYAICPVORPER-UHFFFAOYSA-N 1 0 255.749 1.433 50 30 CDEARO COc1cccc(OCC#CCN2CC[NH+](C)CC2)c1 ZINC000023116727 364587208 /nfs/dbraw/zinc/58/72/08/364587208.db2.gz NKLHGLYBYPYANR-UHFFFAOYSA-N 1 0 274.364 1.325 50 30 CDEARO CNC(NC[C@H](C)Cc1ccc(OC)c(OC)c1)=[NH+]C ZINC000252506916 367651758 /nfs/dbraw/zinc/65/17/58/367651758.db2.gz WDDVCIIJFWXKCT-LLVKDONJSA-N 1 0 279.384 1.677 50 30 CDEARO CC[N@@H+]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)C1(C#N)CCCC1 ZINC000253416468 285381467 /nfs/dbraw/zinc/38/14/67/285381467.db2.gz DFMBJPHZHZISDC-ZIAGYGMSSA-N 1 0 291.395 1.392 50 30 CDEARO COc1nccc(N2C[C@@H]3CC[N@H+](C)[C@@H]3C2)c1C#N ZINC000077386571 278093278 /nfs/dbraw/zinc/09/32/78/278093278.db2.gz OTVHTRAGPWTPQK-GXFFZTMASA-N 1 0 258.325 1.102 50 30 CDEARO CCn1cc(CN2CC[C@H](C[NH+](C)C)C2)cc1C#N ZINC000670440013 482984466 /nfs/dbraw/zinc/98/44/66/482984466.db2.gz QYUQZKYGXCOBOT-CYBMUJFWSA-N 1 0 260.385 1.763 50 30 CDEARO CCn1cc(C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)cc1C#N ZINC000670460427 483043891 /nfs/dbraw/zinc/04/38/91/483043891.db2.gz XEPJRRUDQHMBAC-ZDUSSCGKSA-N 1 0 284.367 1.877 50 30 CDEARO CCC[NH+]=C(NCCOC)NCc1ccsc1 ZINC000095405058 729979941 /nfs/dbraw/zinc/97/99/41/729979941.db2.gz CRSIDPAKRKJKOH-UHFFFAOYSA-N 1 0 255.387 1.840 50 30 CDEARO COCCNC(NCCc1ccc(OC)cc1)=[NH+]C1CC1 ZINC000095350501 730319913 /nfs/dbraw/zinc/31/99/13/730319913.db2.gz IQSKPKPLCJGJOY-UHFFFAOYSA-N 1 0 291.395 1.582 50 30 CDEARO CC(C)[C@H](CNc1ncc(C#N)c(N)n1)[NH+]1CCCC1 ZINC000826799233 925917452 /nfs/dbraw/zinc/91/74/52/925917452.db2.gz UKIVZWATQKOOHJ-LBPRGKRZSA-N 1 0 274.372 1.463 50 30 CDEARO N#Cc1cccc(C(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c1 ZINC000096454787 230376923 /nfs/dbraw/zinc/37/69/23/230376923.db2.gz BWWOSSBYDBEIKF-HNNXBMFYSA-N 1 0 299.374 1.353 50 30 CDEARO CN1CC[NH+](C2(CNc3ccc(C#N)cn3)CCCC2)CC1 ZINC000584898591 341999468 /nfs/dbraw/zinc/99/94/68/341999468.db2.gz CFKKSMWLBDCELG-UHFFFAOYSA-N 1 0 299.422 1.347 50 30 CDEARO C#CCOc1ccc(C[N@H+]2CCCC[C@@H]2C(=O)NC)cc1 ZINC000095982614 185054379 /nfs/dbraw/zinc/05/43/79/185054379.db2.gz VGYJNAIQTYFWHI-MRXNPFEDSA-N 1 0 286.375 1.799 50 30 CDEARO C[C@H](CNC(=[NH2+])N1CCCCCC1)N1CCOC[C@@H]1C ZINC000195539990 342626615 /nfs/dbraw/zinc/62/66/15/342626615.db2.gz UDWFNQSHOXOTGW-KGLIPLIRSA-N 1 0 282.432 1.286 50 30 CDEARO C[NH+]=C(N[C@@H]1C[C@H]1C)N1CCC(OCCCOC)CC1 ZINC000097021781 185154068 /nfs/dbraw/zinc/15/40/68/185154068.db2.gz DSSAKEZAJLAFIC-TZMCWYRMSA-N 1 0 283.416 1.488 50 30 CDEARO CN(C)C(=[NH+]Cc1ccc([S@@](C)=O)cc1)N(C)C ZINC000252510907 342384540 /nfs/dbraw/zinc/38/45/40/342384540.db2.gz ZREBIZPJOUVSOK-GOSISDBHSA-N 1 0 267.398 1.403 50 30 CDEARO C[N@@H+]1CC[C@@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@@H]2C1 ZINC000095466535 342431683 /nfs/dbraw/zinc/43/16/83/342431683.db2.gz YIRGTKZLMVPVKV-GDBMZVCRSA-N 1 0 283.375 1.919 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N(C)Cc2cc(C)on2)CC1 ZINC000084117009 362257366 /nfs/dbraw/zinc/25/73/66/362257366.db2.gz QUESWHVSHGBGPC-UHFFFAOYSA-N 1 0 275.352 1.287 50 30 CDEARO C[N@H+](CC#CCNC(=O)c1ccncc1)Cc1ccccc1 ZINC000085470633 179076585 /nfs/dbraw/zinc/07/65/85/179076585.db2.gz GKHNSUROMABYSA-UHFFFAOYSA-N 1 0 293.370 1.947 50 30 CDEARO N#Cc1c(Br)cccc1N1CC[NH2+]CC1 ZINC000161814920 283072276 /nfs/dbraw/zinc/07/22/76/283072276.db2.gz JZMVTMSCJVKSFG-UHFFFAOYSA-N 1 0 266.142 1.730 50 30 CDEARO Cc1nn(CC(=O)c2ccc(Cl)cc2)c(C)[n+]1N ZINC000003209332 355996459 /nfs/dbraw/zinc/99/64/59/355996459.db2.gz LPEJOAQPFJNXAK-UHFFFAOYSA-N 1 0 265.724 1.038 50 30 CDEARO N#Cc1ccc(C[NH2+][C@@H](CC(N)=O)C2CCOCC2)cc1 ZINC000097037620 283146591 /nfs/dbraw/zinc/14/65/91/283146591.db2.gz UBBJRBGPTYJASS-HNNXBMFYSA-N 1 0 287.363 1.318 50 30 CDEARO C=CCSCC(=O)N1CCC[C@@]2(CC[N@@H+](C)C2)C1 ZINC000067975575 356966405 /nfs/dbraw/zinc/96/64/05/356966405.db2.gz PGPOVFHKOBDTNA-AWEZNQCLSA-N 1 0 268.426 1.850 50 30 CDEARO CSCc1cccc(CNC(=[NH2+])N2CCOCC2)c1 ZINC000187851187 357547742 /nfs/dbraw/zinc/54/77/42/357547742.db2.gz TVPJVTXOJNFHMZ-UHFFFAOYSA-N 1 0 279.409 1.697 50 30 CDEARO C=CC[N@@H+](C)CCN(CC)c1nc2c(cnn2C)c(=O)[nH]1 ZINC000521398356 359969242 /nfs/dbraw/zinc/96/92/42/359969242.db2.gz AITFLEHHJGZVDQ-UHFFFAOYSA-N 1 0 290.371 1.013 50 30 CDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1cccn1C ZINC000035840915 360099108 /nfs/dbraw/zinc/09/91/08/360099108.db2.gz XQOYOSKGUKKDFU-HNNXBMFYSA-N 1 0 282.384 1.037 50 30 CDEARO Cn1cc(CC[N@H+](C)Cc2cc(C#N)ccn2)cn1 ZINC000299778835 373927568 /nfs/dbraw/zinc/92/75/68/373927568.db2.gz OQQHREFVBYFOIL-UHFFFAOYSA-N 1 0 255.325 1.361 50 30 CDEARO CNC(NC[C@@H](c1ccccc1OC)N(C)C)=[NH+]C ZINC000097199636 375153453 /nfs/dbraw/zinc/15/34/53/375153453.db2.gz JYYQFAHOSSTQMU-LBPRGKRZSA-N 1 0 264.373 1.093 50 30 CDEARO C=CCOc1ccccc1CN(CC)C(=O)[C@@H](C)[NH3+] ZINC000055041898 377543966 /nfs/dbraw/zinc/54/39/66/377543966.db2.gz PBSCOGCWEKKTFC-GFCCVEGCSA-N 1 0 262.353 1.947 50 30 CDEARO N#Cc1ccccc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000299781488 412997475 /nfs/dbraw/zinc/99/74/75/412997475.db2.gz TUNKDRXPTMGOGG-GJZGRUSLSA-N 1 0 285.347 1.151 50 30 CDEARO CC[C@@H](c1ccc(F)cc1F)N1CCN(C(=[NH2+])NC)CC1 ZINC000095975400 286962509 /nfs/dbraw/zinc/96/25/09/286962509.db2.gz GZQPGJKTUJNADD-AWEZNQCLSA-N 1 0 296.365 1.978 50 30 CDEARO COc1ccc(C#N)cc1C[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000130625611 323210762 /nfs/dbraw/zinc/21/07/62/323210762.db2.gz PDVQMPFAIIFBTG-UONOGXRCSA-N 1 0 287.363 1.701 50 30 CDEARO COc1ccc(C(C)=NNC2=[NH+]CCN2)cc1Cl ZINC000049575587 523360022 /nfs/dbraw/zinc/36/00/22/523360022.db2.gz TZTRHSZNUQZGAF-LZYBPNLTSA-N 1 0 266.732 1.621 50 30 CDEARO C=CCC(C)(C)C[N@H+]1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001704280046 1177677647 /nfs/dbraw/zinc/67/76/47/1177677647.db2.gz LQGUFWYAXZPGLY-UKRRQHHQSA-N 1 0 275.396 1.914 50 30 CDEARO COc1ccc(C[C@H](C)CNC(=[NH2+])N2CCOCC2)cc1 ZINC000095976099 185050937 /nfs/dbraw/zinc/05/09/37/185050937.db2.gz BLHZQQRIQHKWPP-ZDUSSCGKSA-N 1 0 291.395 1.521 50 30 CDEARO CNC(NC[C@H]1COC2(CCC(C)CC2)O1)=[NH+]C ZINC000195551453 342626815 /nfs/dbraw/zinc/62/68/15/342626815.db2.gz RVOCKCAYFUPZQM-AKJDGMEZSA-N 1 0 255.362 1.103 50 30 CDEARO C[C@H]1C[C@H](C)C[NH+](CC(=O)NC2(C#N)CCCC2)C1 ZINC000007811158 539077881 /nfs/dbraw/zinc/07/78/81/539077881.db2.gz SKUNRAJKEGATJL-STQMWFEESA-N 1 0 263.385 1.917 50 30 CDEARO CCOCCN1CC[N@H+](CCCCC#N)C[C@H]1C ZINC000247212841 358439752 /nfs/dbraw/zinc/43/97/52/358439752.db2.gz PWBHKPALGLONQA-CQSZACIVSA-N 1 0 253.390 1.723 50 30 CDEARO CC(C)CNC1=[NH+]C[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000089119933 369799580 /nfs/dbraw/zinc/79/95/80/369799580.db2.gz PRWAIMOLLQITDO-GFCCVEGCSA-N 1 0 296.415 1.523 50 30 CDEARO COc1nc2ccn(CCC[NH+](C)C)c(=O)c2cc1C#N ZINC000067690308 374425972 /nfs/dbraw/zinc/42/59/72/374425972.db2.gz VNLVVLQZMWNIBH-UHFFFAOYSA-N 1 0 286.335 1.228 50 30 CDEARO CC(C)(C)[N@@H+]1CC[C@H](CNC(=O)c2cc(C#N)c[nH]2)C1 ZINC000426722419 374474557 /nfs/dbraw/zinc/47/45/57/374474557.db2.gz JDINWQBOVKSWEX-LLVKDONJSA-N 1 0 274.368 1.737 50 30 CDEARO CCn1cc(C(=O)O[C@H](C)C#CC[NH+](CC)CC)cn1 ZINC000089305853 377817407 /nfs/dbraw/zinc/81/74/07/377817407.db2.gz KRRPJBCCMBTSNV-CYBMUJFWSA-N 1 0 277.368 1.794 50 30 CDEARO OCC#Cc1ccc(CN2CC[C@H]3CC[C@@H](C2)[NH2+]3)cc1 ZINC000097637833 378540519 /nfs/dbraw/zinc/54/05/19/378540519.db2.gz DUZUZQFUSQBOHN-SJORKVTESA-N 1 0 270.376 1.357 50 30 CDEARO C[NH+]=C(NC[C@@H](c1ccco1)N1CCCC1)NC(C)C ZINC000089869707 390947683 /nfs/dbraw/zinc/94/76/83/390947683.db2.gz DEMCOCNDESJHGE-ZDUSSCGKSA-N 1 0 278.400 1.990 50 30 CDEARO C=CCn1cc(C[NH2+]CCc2nncn2CC)c(C)n1 ZINC000055225096 391600286 /nfs/dbraw/zinc/60/02/86/391600286.db2.gz UJUXVUVEUQSVCI-UHFFFAOYSA-N 1 0 274.372 1.321 50 30 CDEARO C=CCn1cc(C[NH2+]CCCn2cncn2)c(C)n1 ZINC000063871412 391752599 /nfs/dbraw/zinc/75/25/99/391752599.db2.gz QTVMITCVWUMHNU-UHFFFAOYSA-N 1 0 260.345 1.149 50 30 CDEARO CN(C)c1ccc(/C=[NH+]/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006351341 170194728 /nfs/dbraw/zinc/19/47/28/170194728.db2.gz FOFUZVUFRSOHMQ-IGVUGNCQSA-N 1 0 266.366 1.359 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@H](C)[NH3+])[C@H]1c1cccc(F)c1 ZINC000025180803 277932988 /nfs/dbraw/zinc/93/29/88/277932988.db2.gz OUTVBIQAZQDCHX-SDBXPKJASA-N 1 0 292.310 1.457 50 30 CDEARO C=CCN1CCN(C(=O)CC2CC[NH+](CCC)CC2)CC1 ZINC000952981700 613707348 /nfs/dbraw/zinc/70/73/48/613707348.db2.gz OUKLXSQOGXBYPE-UHFFFAOYSA-N 1 0 293.455 1.829 50 30 CDEARO C[NH+]=C(NCCOc1cccnc1)NCc1ccco1 ZINC000097212513 733946965 /nfs/dbraw/zinc/94/69/65/733946965.db2.gz SQFHCWSUVYZZPL-UHFFFAOYSA-N 1 0 274.324 1.419 50 30 CDEARO CN(Cc1cc(C#CCO)cs1)[C@H]1CC[N@H+](C)C1 ZINC000311102404 734723126 /nfs/dbraw/zinc/72/31/26/734723126.db2.gz KNTBBTFYCNEFRL-ZDUSSCGKSA-N 1 0 264.394 1.228 50 30 CDEARO C=CCN1CCN(C(=O)[C@@H]2CCCCC[N@H+]2C)CC1 ZINC000952961103 910468508 /nfs/dbraw/zinc/46/85/08/910468508.db2.gz KYCDIKFTACBWIS-AWEZNQCLSA-N 1 0 265.401 1.191 50 30 CDEARO CC(C)C[C@@H](CNC(=[NH2+])N(C)C1CC1)[NH+]1CCCC1 ZINC000181461595 342517255 /nfs/dbraw/zinc/51/72/55/342517255.db2.gz XEGRHJKATPTZKG-AWEZNQCLSA-N 1 0 266.433 1.906 50 30 CDEARO CN(C)C(=O)CNC(=[NH+]C1CCCCC1)N1CCCC1 ZINC000095948117 185038487 /nfs/dbraw/zinc/03/84/87/185038487.db2.gz GQDWWWRALSOOSM-UHFFFAOYSA-N 1 0 280.416 1.449 50 30 CDEARO C#CC[NH+]1CCC(C(=O)Nc2ccc3n[nH]cc3c2)CC1 ZINC000095954828 185041900 /nfs/dbraw/zinc/04/19/00/185041900.db2.gz JEYIKRRNRIGXCK-UHFFFAOYSA-N 1 0 282.347 1.847 50 30 CDEARO C=CCC[C@@H](O)C[NH+]1CCC(CNC(C)=O)CC1 ZINC000095966189 185045365 /nfs/dbraw/zinc/04/53/65/185045365.db2.gz WHBAZPBUSNHJPO-CQSZACIVSA-N 1 0 254.374 1.162 50 30 CDEARO [NH2+]=C(NCc1ccccc1Cl)N1CCOCC1 ZINC000252485122 361843981 /nfs/dbraw/zinc/84/39/81/361843981.db2.gz GNVPIVAYTZRQFQ-UHFFFAOYSA-N 1 0 253.733 1.487 50 30 CDEARO C=C(C)C[N@H+]1CCC[C@@H]([C@@]2(C)NC(=O)N(C)C2=O)C1 ZINC000078899350 538477173 /nfs/dbraw/zinc/47/71/73/538477173.db2.gz HZYVIOPMYOJGKT-BXUZGUMPSA-N 1 0 265.357 1.215 50 30 CDEARO CO[C@@H]1CCC[C@@H]1CNC(=[NH2+])N1CCCCCC1 ZINC000195549346 358560778 /nfs/dbraw/zinc/56/07/78/358560778.db2.gz QARFKTDXACVBOW-CHWSQXEVSA-N 1 0 253.390 1.992 50 30 CDEARO C=CCOc1ccc(C[NH2+][C@H]2CCCNC2=O)cc1OC ZINC000089429212 359908789 /nfs/dbraw/zinc/90/87/89/359908789.db2.gz JRCAXRIOLIMLJA-ZDUSSCGKSA-N 1 0 290.363 1.628 50 30 CDEARO C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1cccs1 ZINC000036096604 360912187 /nfs/dbraw/zinc/91/21/87/360912187.db2.gz GPVUHKPPQKCLJZ-AWEZNQCLSA-N 1 0 297.420 1.597 50 30 CDEARO CN(C)c1ccc(/C=[NH+]/CCCN2CCOCC2)cc1 ZINC000002294605 373742782 /nfs/dbraw/zinc/74/27/82/373742782.db2.gz MVWBHRUXIGKSQH-SAPNQHFASA-N 1 0 275.396 1.894 50 30 CDEARO C#CC[N@H+]1CCN(CC#N)C[C@@]12CCOC(C)(C)C2 ZINC000019371937 390227131 /nfs/dbraw/zinc/22/71/31/390227131.db2.gz KDPKMRDFYONWNK-HNNXBMFYSA-N 1 0 261.369 1.089 50 30 CDEARO N#CCCCC[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424599 390515927 /nfs/dbraw/zinc/51/59/27/390515927.db2.gz RDERHQVOVKGJIW-AWEZNQCLSA-N 1 0 251.374 1.334 50 30 CDEARO C#CCNC(=O)C1CC[NH+](CCSC(C)(C)C)CC1 ZINC000252509616 131135263 /nfs/dbraw/zinc/13/52/63/131135263.db2.gz YSBUJYQXBOXXTE-UHFFFAOYSA-N 1 0 282.453 1.980 50 30 CDEARO CC(C)NC(=[NH2+])SCc1cc(=O)n2ccsc2n1 ZINC000008226485 170325596 /nfs/dbraw/zinc/32/55/96/170325596.db2.gz HKKLWEPJKAJLJA-UHFFFAOYSA-N 1 0 282.394 1.712 50 30 CDEARO [O-][n+]1ccc(/C=N\OCC[NH+]2CCCCCC2)cc1 ZINC000043761429 263295923 /nfs/dbraw/zinc/29/59/23/263295923.db2.gz CYNVKQGVLGVJHK-SQFISAMPSA-N 1 0 263.341 1.547 50 30 CDEARO O=C1c2ccccc2C(=O)C(N2CC[NH2+]CC2)=C1Cl ZINC000019848848 275031253 /nfs/dbraw/zinc/03/12/53/275031253.db2.gz SMFSTOPZEJJSSV-UHFFFAOYSA-N 1 0 276.723 1.421 50 30 CDEARO CC[NH+](CC)CCNC=C1C(=O)CC(C)(C)CC1=O ZINC000100303271 276327206 /nfs/dbraw/zinc/32/72/06/276327206.db2.gz RCTYBLTUVZYNGQ-UHFFFAOYSA-N 1 0 266.385 1.760 50 30 CDEARO Cc1ccc(-c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1 ZINC000032593556 280725137 /nfs/dbraw/zinc/72/51/37/280725137.db2.gz HXFQPGRGHPNQLC-UHFFFAOYSA-N 1 0 268.320 1.931 50 30 CDEARO Cn1nccc1CNC(=[NH2+])Nc1ccc2c(c1)CCC2 ZINC000252495811 329529044 /nfs/dbraw/zinc/52/90/44/329529044.db2.gz PBGQXCVCGGADPN-UHFFFAOYSA-N 1 0 269.352 1.836 50 30 CDEARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH2+]CC(=O)NCC#N ZINC000195561039 336056209 /nfs/dbraw/zinc/05/62/09/336056209.db2.gz MFYFGRDBJXXPGD-AGIUHOORSA-N 1 0 251.374 1.677 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccnn1C ZINC000097020115 528082049 /nfs/dbraw/zinc/08/20/49/528082049.db2.gz PCSMOBJSZKQMRK-GFCCVEGCSA-N 1 0 263.341 1.311 50 30 CDEARO C=CCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000012429412 737251062 /nfs/dbraw/zinc/25/10/62/737251062.db2.gz YSRLRCCCLCXHON-CYBMUJFWSA-N 1 0 265.401 1.095 50 30 CDEARO [NH2+]=C(NCc1ncccc1F)N1CCCCCC1 ZINC000097020742 738658527 /nfs/dbraw/zinc/65/85/27/738658527.db2.gz GANMEHNVSRKHGW-UHFFFAOYSA-N 1 0 250.321 1.911 50 30 CDEARO C[N@@H+]1CC[C@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@@H]2C1 ZINC000095466536 342431652 /nfs/dbraw/zinc/43/16/52/342431652.db2.gz YIRGTKZLMVPVKV-GOEBONIOSA-N 1 0 283.375 1.919 50 30 CDEARO CS(=O)(=O)N1CCC([NH2+][C@H]2CCC[C@@H](C#N)C2)CC1 ZINC000192643966 362667419 /nfs/dbraw/zinc/66/74/19/362667419.db2.gz BFYTZLZEWSRDFZ-YPMHNXCESA-N 1 0 285.413 1.082 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H](C)C1CC1 ZINC000105952626 186095085 /nfs/dbraw/zinc/09/50/85/186095085.db2.gz HKDZIZYVXJVPQT-BXUZGUMPSA-N 1 0 251.374 1.771 50 30 CDEARO CC[NH+]=C(NC[C@H]1CC(=O)Nc2ccccc21)N(C)C ZINC000195545208 363459943 /nfs/dbraw/zinc/45/99/43/363459943.db2.gz SKFDADLDGSTKFB-LLVKDONJSA-N 1 0 274.368 1.640 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CCCCC1 ZINC000023220000 356634079 /nfs/dbraw/zinc/63/40/79/356634079.db2.gz OIJISVGYKDZREA-TZMCWYRMSA-N 1 0 251.374 1.915 50 30 CDEARO C=CC[N@H+]1CC[C@H](CNC(=O)Nc2ccc(F)nc2)C1 ZINC000299767535 357152873 /nfs/dbraw/zinc/15/28/73/357152873.db2.gz HHLSAPBYYNEMMA-LLVKDONJSA-N 1 0 278.331 1.850 50 30 CDEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1CCCOCC ZINC000299787388 357155788 /nfs/dbraw/zinc/15/57/88/357155788.db2.gz WJARXBSABYBKFI-CYBMUJFWSA-N 1 0 254.374 1.570 50 30 CDEARO C[C@@H]1CC[C@@H](C[NH+]2CCN(c3ccc(C#N)cn3)CC2)O1 ZINC000188572121 357912457 /nfs/dbraw/zinc/91/24/57/357912457.db2.gz CESAAADUGSDGET-HIFRSBDPSA-N 1 0 286.379 1.643 50 30 CDEARO CC[NH+]1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000019846930 359093257 /nfs/dbraw/zinc/09/32/57/359093257.db2.gz RRJMDPLOLIGYDP-CYBMUJFWSA-N 1 0 286.379 1.523 50 30 CDEARO C=CCn1c(C[NH2+]C)nnc1SCc1cscn1 ZINC000426438881 360531724 /nfs/dbraw/zinc/53/17/24/360531724.db2.gz NTAZAQHTXKKGOB-UHFFFAOYSA-N 1 0 281.410 1.932 50 30 CDEARO COc1cc(C#N)ccc1CN1CC[NH+](C2CC2)CC1 ZINC000120720085 370699359 /nfs/dbraw/zinc/69/93/59/370699359.db2.gz PLOOAZZHUFOAKN-UHFFFAOYSA-N 1 0 271.364 1.847 50 30 CDEARO CC[C@@H](CNC(=O)c1cc(C#N)c[nH]1)[NH+]1CCCCC1 ZINC000426392795 374468847 /nfs/dbraw/zinc/46/88/47/374468847.db2.gz KTGCTNCQRGGYHR-ZDUSSCGKSA-N 1 0 274.368 1.881 50 30 CDEARO CC1=CC[C@]23O[C@@]2(C)CC[C@H]2[C@@H](C[NH+](C)C)C(=O)O[C@@H]2[C@@H]13 ZINC000012653044 391909373 /nfs/dbraw/zinc/90/93/73/391909373.db2.gz QPLBGBUETBAFIV-URCHBCGGSA-N 1 0 291.391 1.994 50 30 biogenic CDEARO C[NH+]1CCN(CC#CCOc2ccc(Cl)cc2)CC1 ZINC000020406375 171182691 /nfs/dbraw/zinc/18/26/91/171182691.db2.gz ZAPMOWBAZNMCAT-UHFFFAOYSA-N 1 0 278.783 1.970 50 30 CDEARO OCCCCC#Cc1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000035636059 172320581 /nfs/dbraw/zinc/32/05/81/172320581.db2.gz WONBUILDJNKYCB-AWEZNQCLSA-N 1 0 260.337 1.336 50 30 in-vivo CDEARO C[C@@H](C(=O)N1CCc2ccccc21)[N+]12CCN(CC1)CC2 ZINC000013129701 278197702 /nfs/dbraw/zinc/19/77/02/278197702.db2.gz QGUPMVNGNLJFQN-AWEZNQCLSA-N 1 0 286.399 1.110 50 30 CDEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCSCC2)cc1 ZINC000034490489 294935210 /nfs/dbraw/zinc/93/52/10/294935210.db2.gz FMKNICJNXMDVII-CYBMUJFWSA-N 1 0 278.377 1.347 50 30 CDEARO CCCCCCCCNC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000534579683 328311411 /nfs/dbraw/zinc/31/14/11/328311411.db2.gz FHQGDCFJVQHEIR-CHWSQXEVSA-N 1 0 271.405 1.369 50 30 CDEARO Cn1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc1C#N ZINC000670454119 483025100 /nfs/dbraw/zinc/02/51/00/483025100.db2.gz NBLKRBJWSCDHBT-CYBMUJFWSA-N 1 0 297.362 1.772 50 30 CDEARO C=CCn1cc(C[NH2+][C@H](CO)CCSC)c(C)n1 ZINC000055168322 519283091 /nfs/dbraw/zinc/28/30/91/519283091.db2.gz YNUUUHQGLFTMAP-ZDUSSCGKSA-N 1 0 269.414 1.581 50 30 CDEARO N#CCNC(=O)C[N@H+](Cc1cccc(O)c1)CC1CC1 ZINC000112978706 534672528 /nfs/dbraw/zinc/67/25/28/534672528.db2.gz ABYULUXUOIPBAD-UHFFFAOYSA-N 1 0 273.336 1.244 50 30 CDEARO [NH2+]=C(N[C@H]1C[C@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 ZINC000097022735 739866509 /nfs/dbraw/zinc/86/65/09/739866509.db2.gz DMKRVSZUGCQOOR-GWCFXTLKSA-N 1 0 297.761 1.982 50 30 CDEARO C=C(C)CNC(=O)[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000014959456 740463357 /nfs/dbraw/zinc/46/33/57/740463357.db2.gz QRFMUEAWIRTJBF-AWEZNQCLSA-N 1 0 279.428 1.485 50 30 CDEARO C=CCNC(NCCc1cn2ccccc2n1)=[NH+]C1CC1 ZINC000095350547 742812464 /nfs/dbraw/zinc/81/24/64/742812464.db2.gz QGMWAMSZBZOETB-UHFFFAOYSA-N 1 0 283.379 1.760 50 30 CDEARO C=CCNC(=O)[C@@H](C)[N@H+](C)CCCc1c(C)n[nH]c1C ZINC001529172279 969002192 /nfs/dbraw/zinc/00/21/92/969002192.db2.gz BQJNBOJDWJFACW-CYBMUJFWSA-N 1 0 278.400 1.582 50 30 CDEARO COc1cccc(N2CC[NH+](CCS)CC2)c1 ZINC000094578787 342456384 /nfs/dbraw/zinc/45/63/84/342456384.db2.gz GPMWAGSYJKMDEG-UHFFFAOYSA-N 1 0 252.383 1.747 50 30 CDEARO CCNC(NCc1nccn1CC(C)C)=[NH+]CC ZINC000195530941 342626401 /nfs/dbraw/zinc/62/64/01/342626401.db2.gz OENNZSKYHBMTQS-UHFFFAOYSA-N 1 0 251.378 1.614 50 30 CDEARO CCO[C@@H]1C[C@@H](NC(=[NH2+])NC2CC2)C12CCCC2 ZINC000097011883 185151892 /nfs/dbraw/zinc/15/18/92/185151892.db2.gz RNQVFBKDLIMTGG-VXGBXAGGSA-N 1 0 251.374 1.791 50 30 CDEARO CO[C@@H](CNC(=[NH2+])N1CCOCC1)c1ccccc1Cl ZINC000097228175 342217357 /nfs/dbraw/zinc/21/73/57/342217357.db2.gz OLBGXNSMXOSQGZ-ZDUSSCGKSA-N 1 0 297.786 1.674 50 30 CDEARO N#CCC1(O)CN(C(=O)[C@@H]2CCC[N@@H+]2Cc2ccccc2)C1 ZINC000186829830 362330017 /nfs/dbraw/zinc/33/00/17/362330017.db2.gz XIPHCYFMLHDCBT-HNNXBMFYSA-N 1 0 299.374 1.138 50 30 CDEARO Cc1c(C[NH2+][C@@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C ZINC000085333832 179021723 /nfs/dbraw/zinc/02/17/23/179021723.db2.gz ROLWAWRVKQLBRD-IAGOWNOFSA-N 1 0 281.359 1.953 50 30 CDEARO CCOC(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000085470619 179076617 /nfs/dbraw/zinc/07/66/17/179076617.db2.gz OPDDCBXDXIFJHW-UHFFFAOYSA-N 1 0 260.337 1.868 50 30 CDEARO Clc1ccc2nsnc2c1NC1=[NH+]CCN1 ZINC000019702309 282525615 /nfs/dbraw/zinc/52/56/15/282525615.db2.gz XFYDIVBRZNQMJC-UHFFFAOYSA-N 1 0 253.718 1.525 50 30 fda CDEARO NC(=O)[C@@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000097103560 283317058 /nfs/dbraw/zinc/31/70/58/283317058.db2.gz ZBRPZNPNWVGHIT-CABCVRRESA-N 1 0 274.339 1.811 50 30 CDEARO C=CCc1cc(CN2CCO[C@@H](C[NH3+])C2)ccc1OC ZINC000426677826 360695832 /nfs/dbraw/zinc/69/58/32/360695832.db2.gz CXXAMXJQVIEVGC-HNNXBMFYSA-N 1 0 276.380 1.583 50 30 CDEARO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1cccs1 ZINC000036096564 360911856 /nfs/dbraw/zinc/91/18/56/360911856.db2.gz ORJKKIDDSVGELF-CYBMUJFWSA-N 1 0 283.393 1.207 50 30 CDEARO COc1cc(C#N)ccc1C[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000130631574 360982415 /nfs/dbraw/zinc/98/24/15/360982415.db2.gz YISBDAUFUKXOBC-UONOGXRCSA-N 1 0 287.363 1.701 50 30 CDEARO CCOc1ccc(NC(=O)NCC#CC[NH+](C)C)cc1 ZINC000075164344 367954006 /nfs/dbraw/zinc/95/40/06/367954006.db2.gz FLXFIFCSVXARSO-UHFFFAOYSA-N 1 0 275.352 1.772 50 30 CDEARO CC(=O)N1CCC[N@H+](Cc2cccc(C#N)c2)CC1 ZINC000016443825 374230291 /nfs/dbraw/zinc/23/02/91/374230291.db2.gz MFNADJMZJPIQRR-UHFFFAOYSA-N 1 0 257.337 1.612 50 30 CDEARO C=CCC[C@H](O)C[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1 ZINC000108331562 412824643 /nfs/dbraw/zinc/82/46/43/412824643.db2.gz QCOKWFIBDAPMRV-IRXDYDNUSA-N 1 0 295.471 1.415 50 30 CDEARO C#C[C@@H](NC(=O)N[C@@H]1CCC[N@@H+](CC)C1)C(C)C ZINC000252487288 533255202 /nfs/dbraw/zinc/25/52/02/533255202.db2.gz HTXKSHMDMOHWRA-CHWSQXEVSA-N 1 0 251.374 1.428 50 30 CDEARO N#Cc1cc(N2CC[C@@H]([NH+]3CC=CC3)C2)ccc1[N+](=O)[O-] ZINC000102254388 391302145 /nfs/dbraw/zinc/30/21/45/391302145.db2.gz IWICBWZPXANOOR-CQSZACIVSA-N 1 0 284.319 1.917 50 30 CDEARO C=CC[C@@H](CC)NC(=O)N[C@@H](C)CN1CC[NH+](C)CC1 ZINC000252483748 131135207 /nfs/dbraw/zinc/13/52/07/131135207.db2.gz FHUKGRPJOVBFOG-UONOGXRCSA-N 1 0 282.432 1.276 50 30 CDEARO CCOc1ccc(C=NNC(N)=[NH2+])cc1OCC ZINC000005576342 170115385 /nfs/dbraw/zinc/11/53/85/170115385.db2.gz ZBAOBICPJQGYLN-OVCLIPMQSA-N 1 0 250.302 1.091 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCC[C@@H](C)C1 ZINC000007016204 170262157 /nfs/dbraw/zinc/26/21/57/170262157.db2.gz LGISCGUDVXTTMF-OCCSQVGLSA-N 1 0 251.374 1.773 50 30 CDEARO CN1CC[NH+](CCCCOc2ccccc2C#N)CC1 ZINC000020639216 171268898 /nfs/dbraw/zinc/26/88/98/171268898.db2.gz VQFRXACSMOTARJ-UHFFFAOYSA-N 1 0 273.380 1.965 50 30 CDEARO CC(C)C[C@@](C)(C[NH3+])NS(=O)(=O)c1ccc(C#N)cc1 ZINC000096483218 277469458 /nfs/dbraw/zinc/46/94/58/277469458.db2.gz TZHHQKMAEHGDGE-AWEZNQCLSA-N 1 0 295.408 1.600 50 30 CDEARO CC[C@H]1CN(CCCCC#N)CC[N@@H+]1C[C@H](C)O ZINC000106906940 281166744 /nfs/dbraw/zinc/16/67/44/281166744.db2.gz NXLKWBQIXBALEE-KBPBESRZSA-N 1 0 253.390 1.457 50 30 CDEARO Cc1cc(N2CCO[C@@H](CC[NH3+])C2)nc(C)c1C#N ZINC000534666278 328345227 /nfs/dbraw/zinc/34/52/27/328345227.db2.gz FCSWWVKYMAMIIT-LBPRGKRZSA-N 1 0 260.341 1.124 50 30 CDEARO C[N@@H+](CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000067319152 522416695 /nfs/dbraw/zinc/41/66/95/522416695.db2.gz UDIMABDVZQHQMB-UHFFFAOYSA-N 1 0 295.382 1.850 50 30 CDEARO C[NH+]=C(NCc1ccccc1N(C)CCOC)N(C)C ZINC000096462601 526385565 /nfs/dbraw/zinc/38/55/65/526385565.db2.gz IWPDVLSVTZMHEX-UHFFFAOYSA-N 1 0 278.400 1.406 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@@H](c2ccn(CCO)n2)C1 ZINC000426377972 360661531 /nfs/dbraw/zinc/66/15/31/360661531.db2.gz KMLFCESNEAYKIG-CQSZACIVSA-N 1 0 261.369 1.468 50 30 CDEARO C=CCN1CCC[C@H]1C(=O)NCC1(COC)CCC1 ZINC000670436522 482973307 /nfs/dbraw/zinc/97/33/07/482973307.db2.gz WBLHWCRVIBLMGO-ZDUSSCGKSA-N 1 0 266.385 1.570 50 30 CDEARO C=CCN(CC=C)C(=O)C[NH2+][C@@H](C)c1cn(C)nc1C ZINC000095462584 374959478 /nfs/dbraw/zinc/95/94/78/374959478.db2.gz VNYDPVJFBZDLEJ-LBPRGKRZSA-N 1 0 276.384 1.580 50 30 CDEARO Cn1c2ccccc2c(/C=N/O)c1N1CC[NH+](C)CC1 ZINC000004052059 375855213 /nfs/dbraw/zinc/85/52/13/375855213.db2.gz NYSBOWNMTHNWRD-LFIBNONCSA-N 1 0 272.352 1.738 50 30 CDEARO CC(C)(C)[C@H](O)C[C@@H](CO)[NH2+]Cc1ccc(C#N)cc1 ZINC000283954656 390575548 /nfs/dbraw/zinc/57/55/48/390575548.db2.gz KILCVUXGBIGDCU-LSDHHAIUSA-N 1 0 276.380 1.806 50 30 CDEARO Cc1nc2ccccn2c1[P+](C)(N(C)C)N(C)C ZINC000005071611 170063830 /nfs/dbraw/zinc/06/38/30/170063830.db2.gz UBTGOFYQPZLUGE-UHFFFAOYSA-N 1 0 265.321 1.869 50 30 CDEARO C=CCOc1ccc(OCCN2CCOCC2)cc1 ZINC000020639540 171269028 /nfs/dbraw/zinc/26/90/28/171269028.db2.gz XPVVBSHSACCHQX-UHFFFAOYSA-N 1 0 263.337 1.962 50 30 CDEARO Cc1ccc(C#N)c(NC[C@H]2COCC[N@@H+](C)C2)n1 ZINC000072144395 176324053 /nfs/dbraw/zinc/32/40/53/176324053.db2.gz IYQZZKZQJIFWBT-GFCCVEGCSA-N 1 0 260.341 1.252 50 30 CDEARO C=C(Br)C[NH2+]C1CCN(CC(=O)OC)CC1 ZINC000097162190 545522272 /nfs/dbraw/zinc/52/22/72/545522272.db2.gz XENNHIULRLLBDD-UHFFFAOYSA-N 1 0 291.189 1.122 50 30 CDEARO C[NH+]=C(NCc1ccn(C)c1)NCc1nc(C2CC2)no1 ZINC000097378256 749916419 /nfs/dbraw/zinc/91/64/19/749916419.db2.gz UZJOBGIVDJWYEN-UHFFFAOYSA-N 1 0 288.355 1.151 50 30 CDEARO C=CCN(Cc1ccsc1)C(=O)CC1C[NH2+]C1 ZINC000952960860 910469464 /nfs/dbraw/zinc/46/94/64/910469464.db2.gz CTNWQLMJNXDWQH-UHFFFAOYSA-N 1 0 250.367 1.872 50 30 CDEARO COC(=O)Nc1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000095948333 185039047 /nfs/dbraw/zinc/03/90/47/185039047.db2.gz HEYATYLACVKYDL-UHFFFAOYSA-N 1 0 278.356 1.844 50 30 CDEARO CCOc1ccc(NC(=O)N2CC[C@H]([NH3+])C2)cc1C#N ZINC000096138725 185105834 /nfs/dbraw/zinc/10/58/34/185105834.db2.gz WUTZANMMNKICTR-NSHDSACASA-N 1 0 274.324 1.522 50 30 CDEARO N#Cc1ccc(N2CCC[C@@H](C[N@H+]3CC[C@@H](O)C3)C2)nc1 ZINC000585132632 342215345 /nfs/dbraw/zinc/21/53/45/342215345.db2.gz HIVHARBXBXKQQN-LSDHHAIUSA-N 1 0 286.379 1.236 50 30 CDEARO [NH2+]=C(NCC[S@](=O)Cc1ccccc1)N1CCCCC1 ZINC000252510940 342384502 /nfs/dbraw/zinc/38/45/02/342384502.db2.gz ZSAFQDSFTHLFHO-FQEVSTJZSA-N 1 0 293.436 1.736 50 30 CDEARO [NH2+]=C(NCCCCOc1ccc(F)cc1)N1CCOCC1 ZINC000095948298 362622252 /nfs/dbraw/zinc/62/22/52/362622252.db2.gz IDRNNHUEOWGADZ-UHFFFAOYSA-N 1 0 295.358 1.632 50 30 CDEARO C[N@@H+]1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000105624944 186065607 /nfs/dbraw/zinc/06/56/07/186065607.db2.gz HKTKAVUHCSYJSL-MRXNPFEDSA-N 1 0 258.365 1.037 50 30 CDEARO COc1cccc(NC2=NC3(CCCC3)NC(=[NH2+])N2)c1 ZINC000002482866 355971181 /nfs/dbraw/zinc/97/11/81/355971181.db2.gz VYJMCHWETYPVLI-UHFFFAOYSA-N 1 0 273.340 1.461 50 30 CDEARO C=C(C)COCCNC(=O)N1CCC[C@H]2C[N@H+](C)CC[C@@H]21 ZINC000097049528 358124019 /nfs/dbraw/zinc/12/40/19/358124019.db2.gz XZGQORJHCCFCKB-GJZGRUSLSA-N 1 0 295.427 1.705 50 30 CDEARO N#Cc1ccccc1CSc1nc(N)cc(N)[nH+]1 ZINC000000815681 359105147 /nfs/dbraw/zinc/10/51/47/359105147.db2.gz UMJPQQMISXBVMU-UHFFFAOYSA-N 1 0 257.322 1.805 50 30 CDEARO Cc1ccc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000002064031 360694253 /nfs/dbraw/zinc/69/42/53/360694253.db2.gz PVZCMJRZQDPELP-UHFFFAOYSA-O 1 0 272.284 1.829 50 30 CDEARO C=CCn1c(C[NH3+])nnc1S[C@@H](C)C(=O)N1CCCC1 ZINC000426633970 361308975 /nfs/dbraw/zinc/30/89/75/361308975.db2.gz PJHWRTJTVYOGQX-JTQLQIEISA-N 1 0 295.412 1.026 50 30 CDEARO C[C@H]1CN(CC#CC[N@@H+]2CCCO[C@@H](C)C2)CCCO1 ZINC000252503263 367651472 /nfs/dbraw/zinc/65/14/72/367651472.db2.gz VAMUFKDNXADZGX-HOTGVXAUSA-N 1 0 280.412 1.211 50 30 CDEARO C#CC1(OC[C@@H](O)C[NH2+]C(C)(C)CO)CCCCC1 ZINC000016625503 377916986 /nfs/dbraw/zinc/91/69/86/377916986.db2.gz RPLFQPJIOULNCH-ZDUSSCGKSA-N 1 0 269.385 1.061 50 30 CDEARO N#Cc1cc(C(F)(F)F)ccc1N1CC[NH2+]CC1 ZINC000036926863 392028033 /nfs/dbraw/zinc/02/80/33/392028033.db2.gz QZIXISOXGLUTNN-UHFFFAOYSA-N 1 0 255.243 1.987 50 30 CDEARO C=CCNC(=O)CC[NH+]1CCN(c2ccc(C#N)cc2)CC1 ZINC000244594257 131084137 /nfs/dbraw/zinc/08/41/37/131084137.db2.gz DJJNFULJCXFVLQ-UHFFFAOYSA-N 1 0 298.390 1.373 50 30 CDEARO C[NH+](C)C1(CNC(=O)c2ccc(C#N)nc2)CCCCC1 ZINC000359421880 158242406 /nfs/dbraw/zinc/24/24/06/158242406.db2.gz MQBOBXANELSERW-UHFFFAOYSA-N 1 0 286.379 1.948 50 30 CDEARO COc1ccc(NC(=O)C[n+]2ccc(N)cc2)cc1 ZINC000002528450 169803175 /nfs/dbraw/zinc/80/31/75/169803175.db2.gz SYGKADVEZYWROT-UHFFFAOYSA-O 1 0 258.301 1.204 50 30 CDEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)[N+]1=O ZINC000004314040 169956729 /nfs/dbraw/zinc/95/67/29/169956729.db2.gz CSXZOGWWQNYZQR-GFCCVEGCSA-N 1 0 268.338 1.836 50 30 CDEARO CNc1c(C#N)c(-[n+]2ccccc2)ncc1[N+](=O)[O-] ZINC000022146780 171356762 /nfs/dbraw/zinc/35/67/62/171356762.db2.gz WTUAUMBIZZQDSB-UHFFFAOYSA-N 1 0 256.245 1.180 50 30 CDEARO N#Cc1cc(N2CC[C@H]([NH+]3CC=CC3)C2)ccc1[N+](=O)[O-] ZINC000102254381 274920694 /nfs/dbraw/zinc/92/06/94/274920694.db2.gz IWICBWZPXANOOR-AWEZNQCLSA-N 1 0 284.319 1.917 50 30 CDEARO Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1C ZINC000004961985 278952360 /nfs/dbraw/zinc/95/23/60/278952360.db2.gz OHNIUQLVFPPUIE-INIZCTEOSA-O 1 0 296.350 1.434 50 30 CDEARO COc1ccc(C#N)cc1C[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000130626026 323210734 /nfs/dbraw/zinc/21/07/34/323210734.db2.gz PDVQMPFAIIFBTG-ZIAGYGMSSA-N 1 0 287.363 1.701 50 30 CDEARO Cc1cccc(C)c1CCNC(=[NH2+])N1CCOCC1 ZINC000097016397 534653792 /nfs/dbraw/zinc/65/37/92/534653792.db2.gz FPMBRQVDCBJWOI-UHFFFAOYSA-N 1 0 261.369 1.493 50 30 CDEARO CC(C)CSCCCNC(=[NH2+])N1CCOCC1 ZINC000097021592 528209309 /nfs/dbraw/zinc/20/93/09/528209309.db2.gz NQSRRLWLPXYTQT-UHFFFAOYSA-N 1 0 259.419 1.413 50 30 CDEARO COCCNC(NCc1cccc(OC)c1)=[NH+]C(C)C ZINC000095962618 754343184 /nfs/dbraw/zinc/34/31/84/754343184.db2.gz JHGWQLAMLSRJMG-UHFFFAOYSA-N 1 0 279.384 1.785 50 30 CDEARO Cc1cccc(S(=O)(=O)N2CC[C@@H]([NH3+])C[C@@H]2C)c1C#N ZINC000195555347 342626291 /nfs/dbraw/zinc/62/62/91/342626291.db2.gz QBRMRBADJDCRQN-NWDGAFQWSA-N 1 0 293.392 1.367 50 30 CDEARO C[C@@H](CNC(=[NH2+])N1CCCCCC1)N1CCOC[C@H]1C ZINC000097228068 342204818 /nfs/dbraw/zinc/20/48/18/342204818.db2.gz UDWFNQSHOXOTGW-UONOGXRCSA-N 1 0 282.432 1.286 50 30 CDEARO CCN(CC)[C@@H](CNC(=[NH2+])N1CCOCC1)c1ccco1 ZINC000095948340 362622764 /nfs/dbraw/zinc/62/27/64/362622764.db2.gz WWMXUZIDUAWWBI-ZDUSSCGKSA-N 1 0 294.399 1.309 50 30 CDEARO Cc1[nH]c(CN2[C@@H]3CC[C@H]2C[N@H+](C)CC3)cc1C#N ZINC000584885246 349343466 /nfs/dbraw/zinc/34/34/66/349343466.db2.gz ZBPGBWQVQDYLEN-CABCVRRESA-N 1 0 258.369 1.863 50 30 CDEARO C[C@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@H+](C)C[C@H]1C ZINC000252511598 367677955 /nfs/dbraw/zinc/67/79/55/367677955.db2.gz IMCIVMADZDJVGQ-ZIAGYGMSSA-N 1 0 292.427 1.353 50 30 CDEARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1ccccc1C#N ZINC000299779447 373929100 /nfs/dbraw/zinc/92/91/00/373929100.db2.gz OBCNLVTVIFPRQD-GJZGRUSLSA-N 1 0 287.363 1.396 50 30 CDEARO N#Cc1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002474206 375164047 /nfs/dbraw/zinc/16/40/47/375164047.db2.gz PRZIGLFUOVRVCC-UHFFFAOYSA-N 1 0 268.252 1.637 50 30 CDEARO N#Cc1ccnc(NCCC[N@H+]2CCCC[C@H]2CO)c1 ZINC000670440510 542011063 /nfs/dbraw/zinc/01/10/63/542011063.db2.gz RMURHPFPFPUUFW-AWEZNQCLSA-N 1 0 274.368 1.602 50 30 CDEARO Cc1cc(C)c(C#N)c(N2CCOC[C@@H](C[NH+](C)C)C2)n1 ZINC000072156528 176328549 /nfs/dbraw/zinc/32/85/49/176328549.db2.gz BAFNSEAFGZAGSN-AWEZNQCLSA-N 1 0 288.395 1.585 50 30 CDEARO N#Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2C[NH3+])cc1 ZINC000089107801 303199350 /nfs/dbraw/zinc/19/93/50/303199350.db2.gz SNOISXPAVHYUOW-JSGCOSHPSA-N 1 0 293.392 1.354 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cccnc1C ZINC000534665500 328345012 /nfs/dbraw/zinc/34/50/12/328345012.db2.gz ILECOPLQBLAXNY-UHFFFAOYSA-N 1 0 275.381 1.919 50 30 CDEARO O=S(=O)(O[C@@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000004311576 326810924 /nfs/dbraw/zinc/81/09/24/326810924.db2.gz FJASYYACMTUWRJ-CYBMUJFWSA-N 1 0 267.350 1.486 50 30 CDEARO C(COC[C@H]1CCCO1)NC(NC1CC1)=[NH+]C1CC1 ZINC000095405751 518394012 /nfs/dbraw/zinc/39/40/12/518394012.db2.gz QYEAHZXBUUFBJV-CYBMUJFWSA-N 1 0 267.373 1.042 50 30 CDEARO C[C@@H]1C[N@@H+](CCCCNc2nccnc2C#N)C[C@H](C)O1 ZINC000096461259 534462352 /nfs/dbraw/zinc/46/23/52/534462352.db2.gz RBPDTSLFKGEYFP-BETUJISGSA-N 1 0 289.383 1.650 50 30 CDEARO CNC(NC[C@H](c1ccccc1Cl)N(C)C)=[NH+]C ZINC000195522076 524038226 /nfs/dbraw/zinc/03/82/26/524038226.db2.gz DKNBUHOGUPBJFI-GFCCVEGCSA-N 1 0 268.792 1.738 50 30 CDEARO C#CC1(O)CCN(CCC[NH+]2CCCCC2)CC1 ZINC000585133306 1164216833 /nfs/dbraw/zinc/21/68/33/1164216833.db2.gz FIBPXOKTJQPSGZ-UHFFFAOYSA-N 1 0 250.386 1.323 50 30 CDEARO C=CCCC(=O)NCc1nnc(SCC[NH+](C)C)n1C ZINC000012039636 759025363 /nfs/dbraw/zinc/02/53/63/759025363.db2.gz JHXRSEUZKSRTMX-UHFFFAOYSA-N 1 0 297.428 1.051 50 30 CDEARO CC[NH+]=C(NCCOC)N[C@@H]1C[C@H]1c1cccc(F)c1 ZINC000084668067 773004293 /nfs/dbraw/zinc/00/42/93/773004293.db2.gz WKGKDOVJHPFBKM-UONOGXRCSA-N 1 0 279.359 1.883 50 30 CDEARO CN(CC[N@H+](C)C1CCCC1)c1ncc(C#N)c(N)n1 ZINC001529144138 968992632 /nfs/dbraw/zinc/99/26/32/968992632.db2.gz NRXWEYZXZZXQCZ-UHFFFAOYSA-N 1 0 274.372 1.071 50 30 CDEARO Cn1ccnc1CC[NH+]1CCN(c2ccccc2C#N)CC1 ZINC001506395779 975146527 /nfs/dbraw/zinc/14/65/27/975146527.db2.gz GREUJXWUOODBQE-UHFFFAOYSA-N 1 0 295.390 1.656 50 30 CDEARO C[NH+](C)[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000095947420 185038242 /nfs/dbraw/zinc/03/82/42/185038242.db2.gz GEGCYOZVTMUGTP-CYBMUJFWSA-N 1 0 258.325 1.726 50 30 CDEARO [NH2+]=C(NCCSCc1ccccc1F)N1CCOCC1 ZINC000095948293 362622123 /nfs/dbraw/zinc/62/21/23/362622123.db2.gz WIZCWKORAXIUFJ-UHFFFAOYSA-N 1 0 297.399 1.706 50 30 CDEARO C[N+](C)(CCCNC(=O)/C=N/O)Cc1ccccc1 ZINC000001859623 365945786 /nfs/dbraw/zinc/94/57/86/365945786.db2.gz TUHMAJZQZPLXJZ-UHFFFAOYSA-O 1 0 264.349 1.229 50 30 CDEARO N#CC1(N2CCOCC2)CC[NH+](Cc2ccccc2)CC1 ZINC000028286239 356719555 /nfs/dbraw/zinc/71/95/55/356719555.db2.gz HIEYIMKYHGUDPE-UHFFFAOYSA-N 1 0 285.391 1.877 50 30 CDEARO N#Cc1ccc(C(=O)N2CC[NH+](C3CCOCC3)CC2)cc1 ZINC000175830847 357376898 /nfs/dbraw/zinc/37/68/98/357376898.db2.gz AJHJOZQEUFQARR-UHFFFAOYSA-N 1 0 299.374 1.495 50 30 CDEARO CN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[N@@H+]1C ZINC000092665375 357744044 /nfs/dbraw/zinc/74/40/44/357744044.db2.gz GTDZVYWCJLWUKY-SFHVURJKSA-N 1 0 286.419 1.947 50 30 CDEARO C=CCOc1ccc(Cl)cc1CN1C[C@@H]([NH3+])[C@H](O)C1 ZINC000426504192 360934568 /nfs/dbraw/zinc/93/45/68/360934568.db2.gz ZQIWNCIPJGSITA-CHWSQXEVSA-N 1 0 282.771 1.409 50 30 CDEARO CC[NH+](CC)[C@@H]1CCN(Cc2cc(C#N)ccn2)C1 ZINC000299765640 200862723 /nfs/dbraw/zinc/86/27/23/200862723.db2.gz PCMJJMNMMCCOLG-OAHLLOKOSA-N 1 0 258.369 1.869 50 30 CDEARO C#CC(C)(C)OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012381150 361225361 /nfs/dbraw/zinc/22/53/61/361225361.db2.gz VGEUUIYGENKDQJ-INIZCTEOSA-N 1 0 273.376 1.834 50 30 CDEARO CCCC[N@H+](CCO)[C@H](C#CC(C)(C)O)C(C)C ZINC000002164072 361498498 /nfs/dbraw/zinc/49/84/98/361498498.db2.gz KPHUZSDZRJQLPG-CQSZACIVSA-N 1 0 255.402 1.880 50 30 CDEARO COc1cc2c(cc1NC(=O)C[n+]1ccccc1)O[C@@H](C)C2 ZINC000001752002 374374634 /nfs/dbraw/zinc/37/46/34/374374634.db2.gz JAJIZTUSDLFLQP-LBPRGKRZSA-O 1 0 299.350 1.945 50 30 CDEARO C#CCN1CCN(Cc2nc([C@H](C)SCC)no2)CC1 ZINC000095975837 375047168 /nfs/dbraw/zinc/04/71/68/375047168.db2.gz DHMKIAFGICHKQC-LBPRGKRZSA-N 1 0 294.424 1.635 50 30 CDEARO C#CC1(NC(=O)[C@H]2CC[N@@H+](CCOC)C2)CCCCC1 ZINC000065381694 378508450 /nfs/dbraw/zinc/50/84/50/378508450.db2.gz UIVFUYZQEIXJEY-AWEZNQCLSA-N 1 0 278.396 1.407 50 30 CDEARO C=CCn1c(N)nnc1SCC[NH+]1CCCCC1 ZINC000194720327 534442783 /nfs/dbraw/zinc/44/27/83/534442783.db2.gz NJAYEORCBKNEJB-UHFFFAOYSA-N 1 0 267.402 1.624 50 30 CDEARO CC(C)[NH+]1CCC(C(=O)N2CCC(C#N)CC2)CC1 ZINC000345021493 528985346 /nfs/dbraw/zinc/98/53/46/528985346.db2.gz SDFNKSVCFYIULW-UHFFFAOYSA-N 1 0 263.385 1.869 50 30 CDEARO CC[NH+]=C(NCc1nncn1C)NCc1ccc(F)cc1 ZINC000084668076 774306005 /nfs/dbraw/zinc/30/60/05/774306005.db2.gz VNWUDIQFPMNDAW-UHFFFAOYSA-N 1 0 290.346 1.210 50 30 CDEARO CC(C)c1ccc(C#N)c(NC[C@H]2C[N@H+](C)CCN2C)n1 ZINC000826786592 925918546 /nfs/dbraw/zinc/91/85/46/925918546.db2.gz WIIHDYNGGAVVBR-AWEZNQCLSA-N 1 0 287.411 1.734 50 30 CDEARO C=C(C[NH+]1CCC(OC[C@@H]2CCOC2)CC1)C(=O)OCC ZINC000585117112 930978354 /nfs/dbraw/zinc/97/83/54/930978354.db2.gz QZLVBBVJYBCLOE-CQSZACIVSA-N 1 0 297.395 1.623 50 30 CDEARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cccc(C#N)c1 ZINC000219956697 230397266 /nfs/dbraw/zinc/39/72/66/230397266.db2.gz LXIVSFJQBZFCMF-LXTVHRRPSA-N 1 0 285.347 1.006 50 30 CDEARO [NH2+]=C(NC[C@H]1CC(=O)Nc2ccccc21)NC1CC1 ZINC000095964072 185045052 /nfs/dbraw/zinc/04/50/52/185045052.db2.gz PJCQIBMJVKXNMY-SECBINFHSA-N 1 0 258.325 1.179 50 30 CDEARO C[NH+]=C(NCC(F)F)NC1CN(C(=O)OC(C)(C)C)C1 ZINC000095974958 185049850 /nfs/dbraw/zinc/04/98/50/185049850.db2.gz IALWJKMZRRRFGX-UHFFFAOYSA-N 1 0 292.330 1.036 50 30 CDEARO N#CC[C@]1(O)CC[N@H+](Cc2ccc3c[nH]nc3c2)C1 ZINC000592522873 342702238 /nfs/dbraw/zinc/70/22/38/342702238.db2.gz SFPVKNXLGKXQFB-AWEZNQCLSA-N 1 0 256.309 1.413 50 30 CDEARO CNC(=[NH+]C)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000097020908 185153139 /nfs/dbraw/zinc/15/31/39/185153139.db2.gz WWWFSXZJZOLPIF-SNVBAGLBSA-N 1 0 295.339 1.396 50 30 CDEARO CCN1CC[NH+](C[C@H](C)CNc2ccc(C#N)nc2)CC1 ZINC000189442647 362061713 /nfs/dbraw/zinc/06/17/13/362061713.db2.gz KYDZQJJYBVLQCR-CQSZACIVSA-N 1 0 287.411 1.639 50 30 CDEARO [NH2+]=C(NCC[S@@](=O)Cc1ccccc1)N1CCCCC1 ZINC000252510941 342384519 /nfs/dbraw/zinc/38/45/19/342384519.db2.gz ZSAFQDSFTHLFHO-HXUWFJFHSA-N 1 0 293.436 1.736 50 30 CDEARO N#CCCCS(=O)(=O)N1CCC[N@H+](CC2CCC2)CC1 ZINC000583651874 366018495 /nfs/dbraw/zinc/01/84/95/366018495.db2.gz UKRPCCFNBWYPRF-UHFFFAOYSA-N 1 0 299.440 1.428 50 30 CDEARO O=C(NCC[NH2+]C[C@@H]1CC=CCC1)C1N=CC=CC1=O ZINC000122973728 187063173 /nfs/dbraw/zinc/06/31/73/187063173.db2.gz YRYXOZFAIZFSOK-XROPSADXSA-N 1 0 275.352 1.459 50 30 CDEARO N#Cc1cccc(N2CCN(c3cc[nH+]cc3)C[C@H](O)C2)n1 ZINC000097730031 356250584 /nfs/dbraw/zinc/25/05/84/356250584.db2.gz DFMPRZMIGPARFD-HNNXBMFYSA-N 1 0 295.346 1.036 50 30 CDEARO O=C(C[n+]1cccc(/C=N/O)c1)N1CCCc2ccccc21 ZINC000100479046 358831367 /nfs/dbraw/zinc/83/13/67/358831367.db2.gz UWFZKTNQMDDIIP-WOJGMQOQSA-O 1 0 296.350 1.762 50 30 CDEARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccccc1C#N ZINC000219900789 359136419 /nfs/dbraw/zinc/13/64/19/359136419.db2.gz HYQDQEXYFFDHSV-LXTVHRRPSA-N 1 0 285.347 1.006 50 30 CDEARO CCCC[N@H+](CCO)[C@@H](C#CC(C)(C)O)C(C)C ZINC000001761726 363922560 /nfs/dbraw/zinc/92/25/60/363922560.db2.gz KPHUZSDZRJQLPG-AWEZNQCLSA-N 1 0 255.402 1.880 50 30 CDEARO C[C@@H](CNc1cccnc1C#N)N1CC[NH+](C)CC1 ZINC000575632650 317000937 /nfs/dbraw/zinc/00/09/37/317000937.db2.gz JTYREKBNVRUHJY-LBPRGKRZSA-N 1 0 259.357 1.001 50 30 CDEARO CCOc1ccccc1C(=O)NCC#CC[NH+](C)C ZINC000075164290 367953683 /nfs/dbraw/zinc/95/36/83/367953683.db2.gz CEFFETGWMOMWLJ-UHFFFAOYSA-N 1 0 260.337 1.380 50 30 CDEARO CCOC(=O)C[N@+]12CCCC[C@@H]1[C@H](CO)CCC2 ZINC000253389800 373682064 /nfs/dbraw/zinc/68/20/64/373682064.db2.gz HSMIVCSXYRYPJO-GZBFAFLISA-N 1 0 256.366 1.321 50 30 biogenic CDEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC(O)CC2)cc1 ZINC000012737091 377664544 /nfs/dbraw/zinc/66/45/44/377664544.db2.gz QYDINHYGTGLYEJ-UHFFFAOYSA-N 1 0 273.336 1.344 50 30 CDEARO C/C(=N\O)c1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1 ZINC000005294401 170083696 /nfs/dbraw/zinc/08/36/96/170083696.db2.gz IJGYAUMNIHPRTE-KWWJGWKXSA-N 1 0 266.341 1.623 50 30 CDEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)cc2)[N+]1=O ZINC000001820808 275800843 /nfs/dbraw/zinc/80/08/43/275800843.db2.gz MFDHGHQVVWQUDX-CQSZACIVSA-N 1 0 280.299 1.914 50 30 CDEARO C=CCOc1ccccc1C[N@H+](CC)C[C@@H](O)CO ZINC000055340881 519067288 /nfs/dbraw/zinc/06/72/88/519067288.db2.gz DBWULPJHVSSMEL-CQSZACIVSA-N 1 0 265.353 1.427 50 30 CDEARO C[NH+]=C(NCCC(=O)N(C)C)N[C@H](C)c1ccc(C)o1 ZINC000095959830 782275180 /nfs/dbraw/zinc/27/51/80/782275180.db2.gz CENOPPNODSVONH-LLVKDONJSA-N 1 0 280.372 1.292 50 30 CDEARO COCCNC(NC[C@@H](O)c1ccc(F)cc1)=[NH+]C1CC1 ZINC000083902796 780466335 /nfs/dbraw/zinc/46/63/35/780466335.db2.gz YEWBALIBBMMADC-CQSZACIVSA-N 1 0 295.358 1.203 50 30 CDEARO C#CCN1CCC([NH2+]CC2(COC)CCC2)CC1 ZINC000311066344 898636579 /nfs/dbraw/zinc/63/65/79/898636579.db2.gz JMLIDLKYRNMNNY-UHFFFAOYSA-N 1 0 250.386 1.490 50 30 CDEARO C[NH+](C)[C@H]1C[C@@H](Nc2cncc(C#N)n2)C12CCC2 ZINC000585118012 930977841 /nfs/dbraw/zinc/97/78/41/930977841.db2.gz SBFGDNUWNGDSFV-NEPJUHHUSA-N 1 0 257.341 1.633 50 30 CDEARO OC[C@H](C#CC[NH+]1CCCC1)NCc1ccccc1 ZINC000000185570 342088796 /nfs/dbraw/zinc/08/87/96/342088796.db2.gz SVBOAMBQNUZVTL-INIZCTEOSA-N 1 0 258.365 1.236 50 30 CDEARO COc1ccc(NC(=[NH2+])NCc2ccnn2C)cc1 ZINC000104171950 346458865 /nfs/dbraw/zinc/45/88/65/346458865.db2.gz GKNRPQKZBUQAMP-UHFFFAOYSA-N 1 0 259.313 1.356 50 30 CDEARO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)C2CCC2)CC1 ZINC000091582819 180198803 /nfs/dbraw/zinc/19/88/03/180198803.db2.gz ZKUJZBGIPXFWGB-HNNXBMFYSA-N 1 0 292.427 1.163 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2ccc(F)cc2C#N)C[C@H]1C ZINC000106929169 186151732 /nfs/dbraw/zinc/15/17/32/186151732.db2.gz UKFXCROGJQYVSB-OLZOCXBDSA-N 1 0 291.370 1.584 50 30 CDEARO N#Cc1nccnc1Nc1cnn(CC[NH+]2CCCCC2)c1 ZINC000092978304 351303376 /nfs/dbraw/zinc/30/33/76/351303376.db2.gz YWNKXTLUDCSDCZ-UHFFFAOYSA-N 1 0 297.366 1.774 50 30 CDEARO CN(C)C(=[NH+]CCCNC(=O)c1cccs1)N(C)C ZINC000097212338 358036998 /nfs/dbraw/zinc/03/69/98/358036998.db2.gz VSKWWYXZJOFTLI-UHFFFAOYSA-N 1 0 282.413 1.347 50 30 CDEARO CC[N@@H+]1CCCN(Cc2ccc(C#CCCO)cc2)CC1 ZINC000215080231 361596799 /nfs/dbraw/zinc/59/67/99/361596799.db2.gz XSVYHCYSJMEUAO-UHFFFAOYSA-N 1 0 286.419 1.948 50 30 CDEARO C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@H+](C)C[C@H]1C ZINC000089938878 366972253 /nfs/dbraw/zinc/97/22/53/366972253.db2.gz IMCIVMADZDJVGQ-KGLIPLIRSA-N 1 0 292.427 1.353 50 30 CDEARO C#CCN(CC#N)C(=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000253431940 373746234 /nfs/dbraw/zinc/74/62/34/373746234.db2.gz VOJXLRJVMDHWBL-KRWDZBQOSA-N 1 0 295.386 1.884 50 30 CDEARO C[NH+]=C(NCc1ccco1)NCc1cc(C)ncn1 ZINC000097229886 374140939 /nfs/dbraw/zinc/14/09/39/374140939.db2.gz JSSDDXYKSYTNDE-UHFFFAOYSA-N 1 0 259.313 1.243 50 30 CDEARO CC[N+]1(CC)CCOC(=O)[C@@]1(O)Cc1ccccc1 ZINC000002403164 374358881 /nfs/dbraw/zinc/35/88/81/374358881.db2.gz OYUKIKXEJNMDBG-HNNXBMFYSA-N 1 0 264.345 1.331 50 30 CDEARO C(COC[C@@H]1CCCO1)NC(NC1CC1)=[NH+]C1CC1 ZINC000095405752 374909332 /nfs/dbraw/zinc/90/93/32/374909332.db2.gz QYEAHZXBUUFBJV-ZDUSSCGKSA-N 1 0 267.373 1.042 50 30 CDEARO C[C@H]1c2cc(C(=O)C[n+]3ccccc3)ccc2NC1=O ZINC000041195279 379347585 /nfs/dbraw/zinc/34/75/85/379347585.db2.gz QVYHEYLZSNZPOP-NSHDSACASA-O 1 0 267.308 1.913 50 30 CDEARO CC[NH+]=C(NCCOC)N(C)Cc1cccs1 ZINC000096406091 390957331 /nfs/dbraw/zinc/95/73/31/390957331.db2.gz TUQRLPRNMWXPFC-UHFFFAOYSA-N 1 0 255.387 1.792 50 30 CDEARO C=CCN(CC=C)C(=O)C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000065533498 397636282 /nfs/dbraw/zinc/63/62/82/397636282.db2.gz IBWYGZVZMIKPPN-UHFFFAOYSA-N 1 0 288.347 1.706 50 30 CDEARO CCC[C@@H]1C[NH2+]CCN1Cc1cc(C#N)n(C)c1C ZINC000097162676 397981449 /nfs/dbraw/zinc/98/14/49/397981449.db2.gz BQTBDIUWVFVQBV-CQSZACIVSA-N 1 0 260.385 1.779 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCCCCC1 ZINC000007016082 170262410 /nfs/dbraw/zinc/26/24/10/170262410.db2.gz ZAISUAHVRWCZSG-AWEZNQCLSA-N 1 0 251.374 1.917 50 30 CDEARO [NH3+]CCC/C(=N/O)c1ccc2c(c1)OCCCO2 ZINC000036048087 260153393 /nfs/dbraw/zinc/15/33/93/260153393.db2.gz GPWIRUFYZSEZGK-PTNGSMBKSA-N 1 0 250.298 1.765 50 30 CDEARO O=C(NCC[NH2+]C[C@H]1CC=CCC1)C1N=CC=CC1=O ZINC000178926733 261762378 /nfs/dbraw/zinc/76/23/78/261762378.db2.gz YRYXOZFAIZFSOK-VCHHOEMESA-N 1 0 275.352 1.459 50 30 CDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000016577584 277669016 /nfs/dbraw/zinc/66/90/16/277669016.db2.gz DLNMGLFPDBGSMW-MELADBBJSA-N 1 0 253.386 1.754 50 30 CDEARO COCCN=C1Nc2ccccc2NC12CC[NH2+]CC2 ZINC000032918785 326898326 /nfs/dbraw/zinc/89/83/26/326898326.db2.gz XXKOROQLGIVSHA-UHFFFAOYSA-N 1 0 274.368 1.691 50 30 CDEARO CN1CCC(CNc2ccc(C#N)cn2)([NH+](C)C)CC1 ZINC000670462627 483050314 /nfs/dbraw/zinc/05/03/14/483050314.db2.gz VFQMKKOJFCTLJJ-UHFFFAOYSA-N 1 0 273.384 1.391 50 30 CDEARO OCC#Cc1ccc(C[N@@H+]2CCC[C@@H](O)CC2)cc1 ZINC000393287484 483128415 /nfs/dbraw/zinc/12/84/15/483128415.db2.gz VKIOZKHWIZNJJU-MRXNPFEDSA-N 1 0 259.349 1.377 50 30 CDEARO C=CCn1c(SC[C@@H](C)CO)nnc1C1CC[NH2+]CC1 ZINC000426701392 527339789 /nfs/dbraw/zinc/33/97/89/527339789.db2.gz JFFXSPLPIXWKBI-NSHDSACASA-N 1 0 296.440 1.652 50 30 CDEARO C[NH+](C)CC[C@@H]1CN(c2ncccc2C#N)CCO1 ZINC000071747322 535924170 /nfs/dbraw/zinc/92/41/70/535924170.db2.gz UMVUCLOSDHITDF-CYBMUJFWSA-N 1 0 260.341 1.110 50 30 CDEARO C[N@@H+]1CCN(c2ccnc(C#N)n2)C[C@@H]1C(C)(C)C ZINC000874435248 632390753 /nfs/dbraw/zinc/39/07/53/632390753.db2.gz PBPLKDRCWYBXSC-LLVKDONJSA-N 1 0 259.357 1.515 50 30 CDEARO CCCCCn1cc(CNC(=[NH2+])N2CCOCC2)c(C)n1 ZINC000097032417 909421559 /nfs/dbraw/zinc/42/15/59/909421559.db2.gz IIXSOGMJSPBNBV-UHFFFAOYSA-N 1 0 293.415 1.529 50 30 CDEARO C=CCC[C@H](O)C[NH+]1CCC(CNC(C)=O)CC1 ZINC000095966190 185045415 /nfs/dbraw/zinc/04/54/15/185045415.db2.gz WHBAZPBUSNHJPO-AWEZNQCLSA-N 1 0 254.374 1.162 50 30 CDEARO C[C@H]1C[C@H]1NC(=[NH2+])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000097001303 185149775 /nfs/dbraw/zinc/14/97/75/185149775.db2.gz RZDZUCWISAOHAE-WDEREUQCSA-N 1 0 282.388 1.262 50 30 CDEARO CC(=O)Nc1cccc(OCC[NH+]=C(N(C)C)N(C)C)c1 ZINC000097001394 185150714 /nfs/dbraw/zinc/15/07/14/185150714.db2.gz LJOSUWQXPSHFSZ-UHFFFAOYSA-N 1 0 292.383 1.503 50 30 CDEARO COc1cccc(CCNC(=[NH2+])N2CCCCCC2)n1 ZINC000097228087 342217442 /nfs/dbraw/zinc/21/74/42/342217442.db2.gz DDPGCKKAWBALSC-UHFFFAOYSA-N 1 0 276.384 1.823 50 30 CDEARO COC[C@@H](C)[NH+]1CCN(c2ccc(Cl)c(C#N)n2)CC1 ZINC000096429400 357471446 /nfs/dbraw/zinc/47/14/46/357471446.db2.gz QIPBDTSCVCWLJJ-LLVKDONJSA-N 1 0 294.786 1.764 50 30 CDEARO COCC[NH+]1CCC(CNc2ncccc2C#N)CC1 ZINC000089414495 359284418 /nfs/dbraw/zinc/28/44/18/359284418.db2.gz VALALEOEONWGBO-UHFFFAOYSA-N 1 0 274.368 1.724 50 30 CDEARO C[NH+](C)C[C@@]1(CO)CCCN(Cc2cccc(C#N)c2)C1 ZINC000215320229 374286562 /nfs/dbraw/zinc/28/65/62/374286562.db2.gz DUAWPLCUHRPAJF-KRWDZBQOSA-N 1 0 287.407 1.694 50 30 CDEARO CC#CC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000283779391 375123887 /nfs/dbraw/zinc/12/38/87/375123887.db2.gz NGXRUSLOIKKPSE-INIZCTEOSA-N 1 0 286.375 1.417 50 30 CDEARO C=CCn1cc(C[N@H+]2[C@@H]3CC[C@H]2C[C@@H](O)C3)c(C)n1 ZINC000102403628 391524984 /nfs/dbraw/zinc/52/49/84/391524984.db2.gz IWFALBSRPNBFQV-FICVDOATSA-N 1 0 261.369 1.865 50 30 CDEARO NC(=[NH2+])NN=C(c1ccccc1)[C@H](O)c1ccccc1 ZINC000004758761 170012710 /nfs/dbraw/zinc/01/27/10/170012710.db2.gz WWAOFHSLGLQJRO-VVTMIQRTSA-N 1 0 268.320 1.607 50 30 CDEARO C[N@@H+]1CC[C@@H]2CCN(C(=O)c3cccc(CC#N)c3)[C@H]2C1 ZINC000272699216 263008249 /nfs/dbraw/zinc/00/82/49/263008249.db2.gz YIRGTKZLMVPVKV-ZBFHGGJFSA-N 1 0 283.375 1.919 50 30 CDEARO N#Cc1cccc(NCC[N@H+]2CCC[C@@H](CO)C2)n1 ZINC000670428819 482959484 /nfs/dbraw/zinc/95/94/84/482959484.db2.gz AFSSDHXJSDKCCV-GFCCVEGCSA-N 1 0 260.341 1.069 50 30 CDEARO CC[NH+]=C(NCc1ccn(C(C)C)n1)N[C@@H]1C[C@H]1C ZINC000095405813 1160704244 /nfs/dbraw/zinc/70/42/44/1160704244.db2.gz QMCBUIMHKUXICN-DGCLKSJQSA-N 1 0 263.389 1.928 50 30 CDEARO Cc1cc(C)c(C#N)c(NCC[N@@H+]2CCCC[C@H]2CO)n1 ZINC000952983465 786368332 /nfs/dbraw/zinc/36/83/32/786368332.db2.gz FIGDYSRPHKOXPV-AWEZNQCLSA-N 1 0 288.395 1.829 50 30 CDEARO C=CCNC(=O)[C@H](C)[N@H+](C)CCCc1c(C)n[nH]c1C ZINC001529172280 969002752 /nfs/dbraw/zinc/00/27/52/969002752.db2.gz BQJNBOJDWJFACW-ZDUSSCGKSA-N 1 0 278.400 1.582 50 30 CDEARO [NH2+]=C(NCCCOC[C@@H]1CCOC1)N1CCCCCC1 ZINC000195540013 342626708 /nfs/dbraw/zinc/62/67/08/342626708.db2.gz FINPWUPLQCRPBB-AWEZNQCLSA-N 1 0 283.416 1.620 50 30 CDEARO CNC(NCCc1cn(C)c2cc(C)ccc12)=[NH+]C ZINC000187120880 345052890 /nfs/dbraw/zinc/05/28/90/345052890.db2.gz MEVRPIJAYPITGS-UHFFFAOYSA-N 1 0 258.369 1.824 50 30 CDEARO Cc1cc(C)nc(NC(=N)Nc2cccc(O)c2)n1 ZINC000004133661 356019865 /nfs/dbraw/zinc/01/98/65/356019865.db2.gz GQNZOGIWBIJYJN-UHFFFAOYSA-N 1 0 257.297 1.857 50 30 CDEARO C=CCOCCNC(=O)N1CCCC12CC[NH+](C)CC2 ZINC000364537509 367275263 /nfs/dbraw/zinc/27/52/63/367275263.db2.gz VEWVPZJUYOTULN-UHFFFAOYSA-N 1 0 281.400 1.459 50 30 CDEARO Cc1c[nH+]c(C)n1CCNC(=O)c1cccc(C#N)c1 ZINC000575555554 369132126 /nfs/dbraw/zinc/13/21/26/369132126.db2.gz OXPCUHAQXYCCSG-UHFFFAOYSA-N 1 0 268.320 1.802 50 30 CDEARO COC(=O)c1cccc(CCNC(=[NH2+])N2CCCCC2)c1 ZINC000253417971 373727839 /nfs/dbraw/zinc/72/78/39/373727839.db2.gz WCRHIOAKGUXFIX-UHFFFAOYSA-N 1 0 289.379 1.816 50 30 CDEARO COCC[N@H+](Cc1ccc(C#N)cc1)[C@H]1CCOC1 ZINC000253418049 373728681 /nfs/dbraw/zinc/72/86/81/373728681.db2.gz IMJHWTNDEZNGNH-HNNXBMFYSA-N 1 0 260.337 1.796 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2ccn(CC)n2)CC1 ZINC000096182304 393167103 /nfs/dbraw/zinc/16/71/03/393167103.db2.gz GPLISHSHDNYILU-UHFFFAOYSA-N 1 0 262.357 1.283 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2nn(CC)cc2Cl)CC1 ZINC000096182305 393167209 /nfs/dbraw/zinc/16/72/09/393167209.db2.gz VESQOJPQMZRIPX-UHFFFAOYSA-N 1 0 296.802 1.937 50 30 CDEARO C=CCn1cc(C[NH2+]Cc2[nH]cc(C)c(=O)c2C)c(C)n1 ZINC000063847218 397634820 /nfs/dbraw/zinc/63/48/20/397634820.db2.gz FLNVYYAOSWRLGK-UHFFFAOYSA-N 1 0 286.379 1.972 50 30 CDEARO Cc1c(C[NH2+][C@H]2c3ccccc3C[C@@H]2O)cc(C#N)n1C ZINC000085333829 274661309 /nfs/dbraw/zinc/66/13/09/274661309.db2.gz ROLWAWRVKQLBRD-IRXDYDNUSA-N 1 0 281.359 1.953 50 30 CDEARO Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H](C[NH3+])CC(C)C ZINC000095432084 301077142 /nfs/dbraw/zinc/07/71/42/301077142.db2.gz OBHFVUCZNKFSHN-CYBMUJFWSA-N 1 0 295.408 1.518 50 30 CDEARO N#Cc1cccnc1N1CCC([NH2+][C@@H]2CCOC2)CC1 ZINC000534636992 328334014 /nfs/dbraw/zinc/33/40/14/328334014.db2.gz ULMRLZIKTJDMST-CQSZACIVSA-N 1 0 272.352 1.301 50 30 CDEARO C[NH+](C)C[C@@H](NC(=O)CC#N)c1ccc(Cl)cc1 ZINC000252485035 329529048 /nfs/dbraw/zinc/52/90/48/329529048.db2.gz GMUHHWVQUVUPHD-GFCCVEGCSA-N 1 0 265.744 1.973 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2CCc3ccccc3C2)CC1 ZINC000052561047 518265646 /nfs/dbraw/zinc/26/56/46/518265646.db2.gz SHRBJJSCPJQUIH-UHFFFAOYSA-N 1 0 282.387 1.917 50 30 CDEARO CNC(=O)c1ccc(C[NH+]=C(N(C)C)N(C)C)cc1 ZINC000252483703 521813841 /nfs/dbraw/zinc/81/38/41/521813841.db2.gz FHDHDHAIECZSOO-UHFFFAOYSA-N 1 0 262.357 1.025 50 30 CDEARO COc1ccc(CCCCNC(=[NH2+])N2CCOCC2)cc1 ZINC000084734559 793090784 /nfs/dbraw/zinc/09/07/84/793090784.db2.gz FCPKRDQDPAIUHD-UHFFFAOYSA-N 1 0 291.395 1.665 50 30 CDEARO CC#CCNC(=[NH2+])N1CCN(c2ccc(F)cc2)CC1 ZINC000095977414 793117002 /nfs/dbraw/zinc/11/70/02/793117002.db2.gz YSSRYUUBBKUZCG-UHFFFAOYSA-N 1 0 274.343 1.286 50 30 CDEARO CCNC(N[C@@H]1CCN(c2ccc(F)cc2F)C1)=[NH+]C ZINC000097013171 793156842 /nfs/dbraw/zinc/15/68/42/793156842.db2.gz BCWQIVQIERFGCC-LLVKDONJSA-N 1 0 282.338 1.728 50 30 CDEARO N#CCC[C@H](C#N)C[NH2+]C[C@H]1CCCN1c1cccnn1 ZINC000106844058 349506751 /nfs/dbraw/zinc/50/67/51/349506751.db2.gz DCLWAJIZNYCPDT-ZIAGYGMSSA-N 1 0 284.367 1.479 50 30 CDEARO CN(C)C(=[NH2+])NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000097371828 342002495 /nfs/dbraw/zinc/00/24/95/342002495.db2.gz XLLXRBCUWDDBBR-JTQLQIEISA-N 1 0 270.377 1.120 50 30 CDEARO C[C@H]1CCCCN1C(=O)CC[NH+]=C(N(C)C)N(C)C ZINC000195529982 342626391 /nfs/dbraw/zinc/62/63/91/342626391.db2.gz FTGFALRQURSLED-LBPRGKRZSA-N 1 0 268.405 1.257 50 30 CDEARO C[C@@H]1CCCC[C@@H]1OCCNC(=[NH2+])N(C)C1CC1 ZINC000195559300 342628510 /nfs/dbraw/zinc/62/85/10/342628510.db2.gz SIRVNGIIUPYRDL-YPMHNXCESA-N 1 0 253.390 1.991 50 30 CDEARO [NH2+]=C(NCc1nccc2ccccc21)N1CCOCC1 ZINC000252501362 361851123 /nfs/dbraw/zinc/85/11/23/361851123.db2.gz UFGQKAQZXVMKLJ-UHFFFAOYSA-N 1 0 270.336 1.382 50 30 CDEARO CC[N@@H+]1CC[C@@H](N(C)S(=O)(=O)CCCC#N)C[C@H]1C ZINC000110614570 350204076 /nfs/dbraw/zinc/20/40/76/350204076.db2.gz XLJSZPLWUJABGE-CHWSQXEVSA-N 1 0 287.429 1.425 50 30 CDEARO N#Cc1ccc(N2C[C@H](CO)[C@H](C[NH+]3CCCC3)C2)nc1 ZINC000092004377 180304409 /nfs/dbraw/zinc/30/44/09/180304409.db2.gz XXQYBYJRVFVZKE-HUUCEWRRSA-N 1 0 286.379 1.094 50 30 CDEARO C=CCn1c(SCCCO)nnc1C1CC[NH2+]CC1 ZINC000426478092 360673857 /nfs/dbraw/zinc/67/38/57/360673857.db2.gz VWWCDDWVEHTAPN-UHFFFAOYSA-N 1 0 282.413 1.406 50 30 CDEARO CCCNC(NCCCc1nc(C)cs1)=[NH+]C ZINC000089958993 366982126 /nfs/dbraw/zinc/98/21/26/366982126.db2.gz JEFOBOCXCVKTER-UHFFFAOYSA-N 1 0 254.403 1.959 50 30 CDEARO C=CCc1ccccc1OCCOCCNCC[NH3+] ZINC000020118201 374846419 /nfs/dbraw/zinc/84/64/19/374846419.db2.gz JVTOUYCHQUBSIV-UHFFFAOYSA-N 1 0 264.369 1.359 50 30 CDEARO O=S(=O)(NCC#CC[NH+]1CCCC1)c1ccccc1 ZINC000003632347 375768199 /nfs/dbraw/zinc/76/81/99/375768199.db2.gz ZMMDIGLRPKVOBW-UHFFFAOYSA-N 1 0 278.377 1.064 50 30 CDEARO C=CC[C@]1(CO)CCCN(c2nc(N)[nH+]c3c2CCC3)C1 ZINC000091433991 377889536 /nfs/dbraw/zinc/88/95/36/377889536.db2.gz QMASVBAUAFUJIR-INIZCTEOSA-N 1 0 288.395 1.703 50 30 CDEARO N#CCC[C@H](C#N)CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245312445 378068774 /nfs/dbraw/zinc/06/87/74/378068774.db2.gz JGQSPSCSSXDSNY-FPCVCCKLSA-N 1 0 272.396 1.846 50 30 CDEARO CCO[C@H]1C[C@@H]([N@H+](C)CC(=O)NCC#N)C12CCCC2 ZINC000096419702 390512956 /nfs/dbraw/zinc/51/29/56/390512956.db2.gz GHUYEHSJODFITB-OLZOCXBDSA-N 1 0 279.384 1.296 50 30 CDEARO C#CC(C)(C)OC[C@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000016577575 391066428 /nfs/dbraw/zinc/06/64/28/391066428.db2.gz DLNMGLFPDBGSMW-MGPQQGTHSA-N 1 0 253.386 1.754 50 30 CDEARO C[C@]1(C(=O)C[n+]2cccc(Br)c2)CCC(=O)O1 ZINC000001830161 169758714 /nfs/dbraw/zinc/75/87/14/169758714.db2.gz MCSFITWUZRVZEM-GFCCVEGCSA-N 1 0 299.144 1.401 50 30 CDEARO CC(=O)c1ccc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000005613575 170119801 /nfs/dbraw/zinc/11/98/01/170119801.db2.gz YJJNZFKOMIXHKH-UHFFFAOYSA-N 1 0 285.279 1.968 50 30 CDEARO O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)cc1 ZINC000019319359 170774002 /nfs/dbraw/zinc/77/40/02/170774002.db2.gz ZQEKVSYBQHHUIX-UHFFFAOYSA-N 1 0 293.778 1.031 50 30 CDEARO CC[NH+]1CCN([C@@H](C)CNc2oc(C)nc2C#N)CC1 ZINC000072238466 176347388 /nfs/dbraw/zinc/34/73/88/176347388.db2.gz ISLLTVPSKHJTCF-NSHDSACASA-N 1 0 277.372 1.293 50 30 CDEARO Cc1cc(C#N)c(NCC[N@@H+]2CCC[C@H](CO)C2)nc1C ZINC000670473411 483083391 /nfs/dbraw/zinc/08/33/91/483083391.db2.gz PDHGMVGFXNHSRA-AWEZNQCLSA-N 1 0 288.395 1.686 50 30 CDEARO C=CCn1cc(C[NH+]2CCC(NC(C)=O)CC2)c(C)n1 ZINC000055089560 519278674 /nfs/dbraw/zinc/27/86/74/519278674.db2.gz JXMYELXOAYZEHZ-UHFFFAOYSA-N 1 0 276.384 1.478 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cncn1C(C)C ZINC000827474261 925941204 /nfs/dbraw/zinc/94/12/04/925941204.db2.gz LIVLWPNZMPTSAA-UHFFFAOYSA-N 1 0 292.412 1.993 50 30 CDEARO C=CCCS(=O)(=O)N1CCC(CC[NH+](C)C)CC1 ZINC000095939432 185035345 /nfs/dbraw/zinc/03/53/45/185035345.db2.gz BWTLIQTXDYKSFI-UHFFFAOYSA-N 1 0 274.430 1.556 50 30 CDEARO C[C@@H](CNC(=[NH2+])N1CCCCCC1)N1CCOC[C@@H]1C ZINC000097228070 342204890 /nfs/dbraw/zinc/20/48/90/342204890.db2.gz UDWFNQSHOXOTGW-KBPBESRZSA-N 1 0 282.432 1.286 50 30 CDEARO C[C@@H](OCCCNC(=[NH2+])N1CCOCC1)c1ccccc1 ZINC000097001215 185150160 /nfs/dbraw/zinc/15/01/60/185150160.db2.gz QYDBVKRSPDJWAN-CQSZACIVSA-N 1 0 291.395 1.801 50 30 CDEARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)NC2(C#N)CCCC2)C1 ZINC000007811159 539077886 /nfs/dbraw/zinc/07/78/86/539077886.db2.gz SKUNRAJKEGATJL-CHWSQXEVSA-N 1 0 263.385 1.917 50 30 CDEARO Cc1nc(/N=C/N(C)C)sc1C(=O)/C=C/N(C)C ZINC000117587787 348763105 /nfs/dbraw/zinc/76/31/05/348763105.db2.gz PVMAWJZIHWQALU-GTTXMNNRSA-N 1 0 266.370 1.931 50 30 CDEARO C[NH+]1CCC(C#N)(NC(=O)Cc2cc(F)ccc2F)CC1 ZINC000080093319 351023456 /nfs/dbraw/zinc/02/34/56/351023456.db2.gz WXINWYHOBDKTKT-UHFFFAOYSA-N 1 0 293.317 1.611 50 30 CDEARO c1ccc([NH+]=C(N2CCOCC2)N2CCOCC2)cc1 ZINC000002173235 355962436 /nfs/dbraw/zinc/96/24/36/355962436.db2.gz RXGLVETWXQWAMZ-UHFFFAOYSA-N 1 0 275.352 1.339 50 30 CDEARO C#CC[NH+]1CCC(C(=O)N2C[C@@H]3CCCC[C@H]3C2)CC1 ZINC000089261682 356708040 /nfs/dbraw/zinc/70/80/40/356708040.db2.gz DHQYOOMRNULKGL-HOTGVXAUSA-N 1 0 274.408 1.980 50 30 CDEARO COC(=O)/C(C(C)=O)=C(/C=C/C=C/[NH+](C)C)N(C)C ZINC000051164423 357249914 /nfs/dbraw/zinc/24/99/14/357249914.db2.gz QIZSJBGQZUQFGB-WTFSAPJOSA-N 1 0 266.341 1.196 50 30 CDEARO CCNS(=O)(=O)[C@@H]1CC[N@H+](CC(C)(C)CCC#N)C1 ZINC000097051863 357935606 /nfs/dbraw/zinc/93/56/06/357935606.db2.gz KCIDLOYAKJWBLY-GFCCVEGCSA-N 1 0 287.429 1.330 50 30 CDEARO C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1[C@@H]1C=CCCC1 ZINC000247444375 358327339 /nfs/dbraw/zinc/32/73/39/358327339.db2.gz SGCANYZPBFVNOV-ZIAGYGMSSA-N 1 0 283.379 1.967 50 30 CDEARO C=CCOc1ccccc1C[NH+]1CCC(C(N)=O)CC1 ZINC000003682114 360771840 /nfs/dbraw/zinc/77/18/40/360771840.db2.gz NMKDBAMDBKYAJO-UHFFFAOYSA-N 1 0 274.364 1.949 50 30 CDEARO C#CC(C)(C)OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012381149 361224985 /nfs/dbraw/zinc/22/49/85/361224985.db2.gz VGEUUIYGENKDQJ-MRXNPFEDSA-N 1 0 273.376 1.834 50 30 CDEARO N#CCC[NH+](CC1(O)CCCC1)CC1(O)CCCC1 ZINC000095397235 374901549 /nfs/dbraw/zinc/90/15/49/374901549.db2.gz XTAYGDPBSKLFJG-UHFFFAOYSA-N 1 0 266.385 1.812 50 30 CDEARO CC#CC(=O)N[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO ZINC000278437711 374845147 /nfs/dbraw/zinc/84/51/47/374845147.db2.gz SIBNNPGIBKCJMB-HOTGVXAUSA-N 1 0 286.375 1.009 50 30 CDEARO C=CC[C@H](CC)NC(=O)N=c1ccn(CC[NH+](C)C)[nH]1 ZINC000390835136 374850523 /nfs/dbraw/zinc/85/05/23/374850523.db2.gz DKQVLWCYPVJJJN-LBPRGKRZSA-N 1 0 279.388 1.343 50 30 CDEARO C(=[NH+]O[C@H]1CCOC1)c1ccc(N2CCOCC2)cc1 ZINC000606443122 375824697 /nfs/dbraw/zinc/82/46/97/375824697.db2.gz ZAFFSJDHNGJVPB-HNNXBMFYSA-N 1 0 276.336 1.663 50 30 CDEARO C=C(C)CN1CC[N@@H+](CC(=C)C)C[C@H]1C(=O)N(C)C ZINC000084670811 390947184 /nfs/dbraw/zinc/94/71/84/390947184.db2.gz KPWSFVFLRLWDHX-AWEZNQCLSA-N 1 0 265.401 1.213 50 30 CDEARO C#C[C@H](NC(=O)N[C@H]1CCC[N@@H+](CC)C1)C(C)C ZINC000252487293 131135369 /nfs/dbraw/zinc/13/53/69/131135369.db2.gz HTXKSHMDMOHWRA-STQMWFEESA-N 1 0 251.374 1.428 50 30 CDEARO COc1ccc(NC(=O)C[n+]2ccc(C)cc2)cc1 ZINC000005681156 170127889 /nfs/dbraw/zinc/12/78/89/170127889.db2.gz AYNFKKUVEHSTIO-UHFFFAOYSA-O 1 0 257.313 1.930 50 30 CDEARO CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCC(C)CC1 ZINC000007016447 170262247 /nfs/dbraw/zinc/26/22/47/170262247.db2.gz FURIYPVKOPNMCJ-AWEZNQCLSA-N 1 0 251.374 1.773 50 30 CDEARO CC(=NNC(N)=[NH2+])c1ccc(Br)cc1 ZINC000004342961 273480730 /nfs/dbraw/zinc/48/07/30/273480730.db2.gz HIHNDLREWUJZKX-AWNIVKPZSA-N 1 0 255.119 1.447 50 30 CDEARO C=CCNC(=O)Nc1cnn(CC[NH+]2CCCCC2)c1 ZINC000091170343 482550691 /nfs/dbraw/zinc/55/06/91/482550691.db2.gz PJPQGBHZAUEIAD-UHFFFAOYSA-N 1 0 277.372 1.677 50 30 CDEARO OCC#Cc1ccc(C[N@@H+]2CCC[C@H](O)CC2)cc1 ZINC000393287474 483128435 /nfs/dbraw/zinc/12/84/35/483128435.db2.gz VKIOZKHWIZNJJU-INIZCTEOSA-N 1 0 259.349 1.377 50 30 CDEARO CC[NH+]1CCC(=NNS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000055072128 521545832 /nfs/dbraw/zinc/54/58/32/521545832.db2.gz GDVHSCSLMDITDB-UHFFFAOYSA-N 1 0 295.408 1.745 50 30 CDEARO C#CCNC(NCCc1ccc2c(c1)CCO2)=[NH+]CC ZINC000096445614 526913755 /nfs/dbraw/zinc/91/37/55/526913755.db2.gz QTRDHZWWVCGTMC-UHFFFAOYSA-N 1 0 271.364 1.352 50 30 CDEARO CCC#CCSc1nnc(C[NH3+])n1CC(C)C ZINC000426667626 528276749 /nfs/dbraw/zinc/27/67/49/528276749.db2.gz SUHJODFDNDILAE-UHFFFAOYSA-N 1 0 252.387 1.898 50 30 CDEARO C[NH+]=C(NCCCOCc1ccco1)NCC[C@@H](C)OC ZINC000089895451 811933528 /nfs/dbraw/zinc/93/35/28/811933528.db2.gz ROLGUGSZCZFAOX-CYBMUJFWSA-N 1 0 297.399 1.776 50 30 CDEARO C[N@H+](CCNC(=O)COc1ccc(CC#N)cc1)C1CC1 ZINC000095955536 185041635 /nfs/dbraw/zinc/04/16/35/185041635.db2.gz BWZIKHXRPGBLMT-UHFFFAOYSA-N 1 0 287.363 1.342 50 30 CDEARO C[NH+]=C(NCC1CCCCC1)N1CCC(O)CC1 ZINC000095959598 185044043 /nfs/dbraw/zinc/04/40/43/185044043.db2.gz PCGHGLAIWMYHKP-UHFFFAOYSA-N 1 0 253.390 1.599 50 30 CDEARO C=CC[P+](C)(N1CCOCC1)N1CCOCC1 ZINC000014246131 342267667 /nfs/dbraw/zinc/26/76/67/342267667.db2.gz OMGZAVHZWONZEG-UHFFFAOYSA-N 1 0 259.310 1.314 50 30 CDEARO CC1(CNC(=[NH2+])N2CCOCC2)Cc2ccccc2C1 ZINC000093887484 362355139 /nfs/dbraw/zinc/35/51/39/362355139.db2.gz ZAFXSHHGNURXGH-UHFFFAOYSA-N 1 0 273.380 1.438 50 30 CDEARO Cc1c(C[NH2+][C@H]2c3ccccc3C[C@H]2O)cc(C#N)n1C ZINC000085333833 179022553 /nfs/dbraw/zinc/02/25/53/179022553.db2.gz ROLWAWRVKQLBRD-SJORKVTESA-N 1 0 281.359 1.953 50 30 CDEARO C=CC[C@@]1(CO)CCC[N@@H+](CC(C)(C)N2CCOCC2)C1 ZINC000091604313 180202846 /nfs/dbraw/zinc/20/28/46/180202846.db2.gz KTTXKDXIDHFOKV-QGZVFWFLSA-N 1 0 296.455 1.748 50 30 CDEARO CN(C)/C=C/C(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000003016072 355991819 /nfs/dbraw/zinc/99/18/19/355991819.db2.gz QIFZNYMETCIZKN-CMDGGOBGSA-N 1 0 273.380 1.696 50 30 CDEARO COc1ccc([C@H]2CCCN2CC(=O)NCCC#N)cc1 ZINC000032768825 356364424 /nfs/dbraw/zinc/36/44/24/356364424.db2.gz PQJUQRKXVDPARC-OAHLLOKOSA-N 1 0 287.363 1.862 50 30 CDEARO Cc1cc(C)nc(NC(=[NH2+])NCCc2cccs2)n1 ZINC000019944013 356518334 /nfs/dbraw/zinc/51/83/34/356518334.db2.gz YXXWOHMHHISCEX-UHFFFAOYSA-N 1 0 275.381 1.933 50 30 CDEARO COC(=O)C(C)(C)C[NH2+]Cc1cc(C#N)cs1 ZINC000097081564 357945007 /nfs/dbraw/zinc/94/50/07/357945007.db2.gz AENSWWLUMUGQKQ-UHFFFAOYSA-N 1 0 252.339 1.909 50 30 CDEARO NC(=O)[C@H]1CCCC[C@@H]1[NH2+]CC#Cc1ccc(F)cc1 ZINC000097103558 283346903 /nfs/dbraw/zinc/34/69/03/283346903.db2.gz ZBRPZNPNWVGHIT-GJZGRUSLSA-N 1 0 274.339 1.811 50 30 CDEARO COCC[NH+]1CCC(CNc2ccc(C#N)cn2)CC1 ZINC000089414506 359284524 /nfs/dbraw/zinc/28/45/24/359284524.db2.gz YQJCAHCQZGEVOP-UHFFFAOYSA-N 1 0 274.368 1.724 50 30 CDEARO CN(CC[N@H+](C)C1CC1)C(=O)c1cc(C#N)ccc1F ZINC000408521956 359920612 /nfs/dbraw/zinc/92/06/12/359920612.db2.gz AUYYQMVANSLTLX-UHFFFAOYSA-N 1 0 275.327 1.864 50 30 CDEARO C[C@H]1CC[C@H](C[NH+]2CCN(c3cc(C#N)ccn3)CC2)O1 ZINC000276423089 374733134 /nfs/dbraw/zinc/73/31/34/374733134.db2.gz GHQSERIXKCOFLQ-DZGCQCFKSA-N 1 0 286.379 1.643 50 30 CDEARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1ccc(C#N)[nH]1 ZINC000089314276 377823956 /nfs/dbraw/zinc/82/39/56/377823956.db2.gz KICBOZNTKUGHTI-CYBMUJFWSA-N 1 0 290.367 1.069 50 30 CDEARO C=C(C)COc1ccccc1C[NH2+]CCNS(C)(=O)=O ZINC000065397037 378508754 /nfs/dbraw/zinc/50/87/54/378508754.db2.gz BBZVZUQANHZOSN-UHFFFAOYSA-N 1 0 298.408 1.280 50 30 CDEARO CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCCCCC1 ZINC000007016080 170262172 /nfs/dbraw/zinc/26/21/72/170262172.db2.gz ZAISUAHVRWCZSG-CQSZACIVSA-N 1 0 251.374 1.917 50 30 CDEARO N#Cc1cc(CN2CC[C@@](O)(C[NH+]3CCCCC3)C2)c[nH]1 ZINC000077426695 177266006 /nfs/dbraw/zinc/26/60/06/177266006.db2.gz WAPLBHJXMUIEFG-MRXNPFEDSA-N 1 0 288.395 1.309 50 30 CDEARO CC(C)(C)NC(=O)NC(=O)C[n+]1ccc2ccccc2c1 ZINC000005156612 275516216 /nfs/dbraw/zinc/51/62/16/275516216.db2.gz KOUHEHZNAFBKCE-UHFFFAOYSA-O 1 0 286.355 1.752 50 30 CDEARO C=CCC(C)(C)CN1C[C@@H]([NH3+])C[C@H]1C(=O)N(CC)CC ZINC000067725336 518686792 /nfs/dbraw/zinc/68/67/92/518686792.db2.gz WNGJXFBYFVDJAD-KBPBESRZSA-N 1 0 281.444 1.859 50 30 CDEARO C[C@H](C#N)N1CCN(CC[N@H+](C)Cc2ccccc2)CC1 ZINC000097085937 525921657 /nfs/dbraw/zinc/92/16/57/525921657.db2.gz AEPWOPDLMAUYJR-MRXNPFEDSA-N 1 0 286.423 1.648 50 30 CDEARO CC#CCN1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000096499749 526364940 /nfs/dbraw/zinc/36/49/40/526364940.db2.gz CPRQWORSYMTNTE-XYPWUTKMSA-N 1 0 261.413 1.253 50 30 CDEARO C[N@@H+](Cc1cc(C#CCO)cs1)C[C@@H]1CCOC1 ZINC000399786339 819893961 /nfs/dbraw/zinc/89/39/61/819893961.db2.gz WWPWVYIVRURJFL-ZDUSSCGKSA-N 1 0 265.378 1.560 50 30 CDEARO C#CCCC1(CCC(=O)N[C@@H]2CCC[N@@H+](CC)C2)N=N1 ZINC000952882313 910447915 /nfs/dbraw/zinc/44/79/15/910447915.db2.gz PIOVBZFWGNXGBV-CYBMUJFWSA-N 1 0 276.384 1.943 50 30 CDEARO C#CCCC1(CCC(=O)N2CC[C@H]3C[N@@H+](C)C[C@@H]32)N=N1 ZINC000952882731 910451107 /nfs/dbraw/zinc/45/11/07/910451107.db2.gz ONQBRWGYCVCQSO-STQMWFEESA-N 1 0 274.368 1.505 50 30 CDEARO CC(C)[N@@H+]1CCC[C@H]1CNc1ncc(C#N)c(N)n1 ZINC000826799241 925918355 /nfs/dbraw/zinc/91/83/55/925918355.db2.gz XMMYAJYIYJDDHG-NSHDSACASA-N 1 0 260.345 1.215 50 30 CDEARO CNC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC000042424740 932128276 /nfs/dbraw/zinc/12/82/76/932128276.db2.gz HUQAZUIALBLPBX-MRXNPFEDSA-N 1 0 286.375 1.131 50 30 CDEARO CC1CC[NH+](C[C@@H](O)CNc2cc(C#N)ccn2)CC1 ZINC000587974053 342487604 /nfs/dbraw/zinc/48/76/04/342487604.db2.gz VEXFQDYTQAJMNO-AWEZNQCLSA-N 1 0 274.368 1.458 50 30 CDEARO CCNC(NCCc1ncc(CC)s1)=[NH+]CC ZINC000195530954 342626436 /nfs/dbraw/zinc/62/64/36/342626436.db2.gz KQZLIBSVOQIUGK-UHFFFAOYSA-N 1 0 254.403 1.823 50 30 CDEARO CC#CC[C@@H](CO)[NH2+]Cc1ccnn1-c1ccc(F)cc1 ZINC000585118715 362037250 /nfs/dbraw/zinc/03/72/50/362037250.db2.gz ZGGRQNYPQADWJC-AWEZNQCLSA-N 1 0 287.338 1.875 50 30 CDEARO O/N=C1\C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000022916564 356816117 /nfs/dbraw/zinc/81/61/17/356816117.db2.gz UEFUIEZXDLTNPY-BMRADRMJSA-N 1 0 271.364 1.307 50 30 biogenic CDEARO COc1ccc(C[NH2+][C@H]2CCCC[C@H]2C(N)=O)cc1C#N ZINC000097113843 357982939 /nfs/dbraw/zinc/98/29/39/357982939.db2.gz UXULABPTBVCQQJ-KGLIPLIRSA-N 1 0 287.363 1.701 50 30 CDEARO N#Cc1ccnc(N2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)c1 ZINC000095442042 358435927 /nfs/dbraw/zinc/43/59/27/358435927.db2.gz VCUGRFLUSFSKPC-HUUCEWRRSA-N 1 0 286.379 1.379 50 30 CDEARO CC(C)O[C@H]1C[C@@H](NC(=[NH2+])N2CCOCC2)C1(C)C ZINC000195565318 189680956 /nfs/dbraw/zinc/68/09/56/189680956.db2.gz BEVDECFMGFFMNV-NEPJUHHUSA-N 1 0 269.389 1.225 50 30 CDEARO C=CCC[C@H](C)[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000130539924 367341547 /nfs/dbraw/zinc/34/15/47/367341547.db2.gz LUOPLKBWMSBZPZ-NSHDSACASA-N 1 0 260.403 1.355 50 30 CDEARO C=CCC[C@@H](C)[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000130540131 367343115 /nfs/dbraw/zinc/34/31/15/367343115.db2.gz LUOPLKBWMSBZPZ-LLVKDONJSA-N 1 0 260.403 1.355 50 30 CDEARO C=C(C)CN1C(=O)[C@@H]2C[NH+](Cc3ccccc3)C[C@H]2C1=O ZINC000096500112 375106082 /nfs/dbraw/zinc/10/60/82/375106082.db2.gz YJKOTPTWJBQOOB-HUUCEWRRSA-N 1 0 284.359 1.680 50 30 CDEARO C=CCc1cc(CN2C[C@H]([NH+](C)C)C[C@H]2CO)ccc1O ZINC000065496665 378526818 /nfs/dbraw/zinc/52/68/18/378526818.db2.gz LSUIGBCIUQNXIU-CVEARBPZSA-N 1 0 290.407 1.618 50 30 CDEARO C=CCN(C)C(=O)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000065424611 378514016 /nfs/dbraw/zinc/51/40/16/378514016.db2.gz GZSCQHVOSVOHRS-UHFFFAOYSA-N 1 0 273.380 1.696 50 30 CDEARO C[NH+]1CCN(c2ncnc3c(C#N)n4c(c32)CCC4)CC1 ZINC000005428432 273901524 /nfs/dbraw/zinc/90/15/24/273901524.db2.gz CYMHGRTXVYQTPO-UHFFFAOYSA-N 1 0 282.351 1.001 50 30 CDEARO N#C[C@@H]1CC[C@@H]([NH+]2CCN(c3ccc(C(N)=O)cc3)CC2)C1 ZINC000293274051 328274886 /nfs/dbraw/zinc/27/48/86/328274886.db2.gz YAPHIPUJEZKMLA-CZUORRHYSA-N 1 0 298.390 1.600 50 30 CDEARO N#Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])ccc1F ZINC000089091594 483002523 /nfs/dbraw/zinc/00/25/23/483002523.db2.gz QLSSPSIHUFUZJA-NOZJJQNGSA-N 1 0 297.355 1.103 50 30 CDEARO C=CC[N@H+]1CC[C@@H](N(Cc2noc(C3CC3)n2)C(C)=O)C1 ZINC000084671341 483311035 /nfs/dbraw/zinc/31/10/35/483311035.db2.gz DQOQRUAUZRASNQ-CYBMUJFWSA-N 1 0 290.367 1.556 50 30 CDEARO C=CCn1cc(C[NH2+][C@@H]2CN3CCC2CC3)c(C)n1 ZINC000055167946 519282679 /nfs/dbraw/zinc/28/26/79/519282679.db2.gz QAFKFOJJDSNZCA-OAHLLOKOSA-N 1 0 260.385 1.561 50 30 CDEARO N#Cc1c[nH]c(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)c1 ZINC000365848479 526533234 /nfs/dbraw/zinc/53/32/34/526533234.db2.gz ZXUFJGNCXGMGKL-LBPRGKRZSA-N 1 0 258.325 1.197 50 30 CDEARO Cc1cc(C[C@@H]2C[N@H+](Cc3ccc(C#N)cc3)C[C@@H]2O)[nH]n1 ZINC001704298964 1177678873 /nfs/dbraw/zinc/67/88/73/1177678873.db2.gz LHWRDEKKJZTGOD-WBVHZDCISA-N 1 0 296.374 1.625 50 30 CDEARO C[N@H+](Cc1cc(C#CCO)cs1)CC1(C)COC1 ZINC000702985044 826619947 /nfs/dbraw/zinc/61/99/47/826619947.db2.gz OGNJMBGUXFIBKY-UHFFFAOYSA-N 1 0 265.378 1.560 50 30 CDEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)c2cscn2)C1 ZINC000952968995 826871367 /nfs/dbraw/zinc/87/13/67/826871367.db2.gz GQKVFMXGRBJIEW-ZDUSSCGKSA-N 1 0 291.420 1.998 50 30 CDEARO N#Cc1cccc(C[NH2+]CC[S@@](=O)C(F)(F)F)c1 ZINC000585116547 902278163 /nfs/dbraw/zinc/27/81/63/902278163.db2.gz AKZJOMKQWIWHQB-GOSISDBHSA-N 1 0 276.283 1.916 50 30 CDEARO C[C@H]1CCCC[C@H]1OCCNC(=[NH2+])N(C)C1CC1 ZINC000195559307 342628582 /nfs/dbraw/zinc/62/85/82/342628582.db2.gz SIRVNGIIUPYRDL-WCQYABFASA-N 1 0 253.390 1.991 50 30 CDEARO COCCOc1ccc(CNC(=[NH2+])N2CCCCC2)cn1 ZINC000097212315 342217410 /nfs/dbraw/zinc/21/74/10/342217410.db2.gz MACAHAWIUOUWNI-UHFFFAOYSA-N 1 0 292.383 1.407 50 30 CDEARO COc1ccccc1NC(=[NH2+])Nc1nc(C)cc(=O)[nH]1 ZINC000018130761 356467508 /nfs/dbraw/zinc/46/75/08/356467508.db2.gz JXMDOJMCWUGYCC-UHFFFAOYSA-N 1 0 273.296 1.145 50 30 CDEARO C=Cn1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004675600 357697312 /nfs/dbraw/zinc/69/73/12/357697312.db2.gz QPLNUQNUCSAERB-UHFFFAOYSA-N 1 0 258.257 1.667 50 30 CDEARO C[C@H]1C[N@H+](C)CCN1C(=O)/C=C\c1ccccc1C#N ZINC000098055841 358339685 /nfs/dbraw/zinc/33/96/85/358339685.db2.gz SPLQHLQAJRXTOT-WSROAFLRSA-N 1 0 269.348 1.734 50 30 CDEARO CCOc1cccc(OCC#CCN2CC[NH+](C)CC2)c1 ZINC000023116693 364587339 /nfs/dbraw/zinc/58/73/39/364587339.db2.gz AGXBSDPGUMXKGO-UHFFFAOYSA-N 1 0 288.391 1.715 50 30 CDEARO CC[N@@H+]1CCCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 ZINC000089977256 366993648 /nfs/dbraw/zinc/99/36/48/366993648.db2.gz MJJQIQPOGAUKIT-HOCLYGCPSA-N 1 0 294.443 1.457 50 30 CDEARO C[N@H+](CCCNC(=O)/C=N/O)CCCC(C)(C)C ZINC000001878115 376547036 /nfs/dbraw/zinc/54/70/36/376547036.db2.gz IAIAVQBOMSNFJB-RVDMUPIBSA-N 1 0 257.378 1.711 50 30 CDEARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000007016298 278002133 /nfs/dbraw/zinc/00/21/33/278002133.db2.gz KSOHMLRYHIBOBT-ZOWXZIJZSA-N 1 0 263.385 1.773 50 30 CDEARO N#Cc1ccc(N[C@@H]2CCC[N@H+](Cc3cccnc3)C2)nc1 ZINC000534643583 328329316 /nfs/dbraw/zinc/32/93/16/328329316.db2.gz JYNINOCPDYKKPP-MRXNPFEDSA-N 1 0 293.374 1.847 50 30 CDEARO C=C(C)CNC(=S)NC1CC[NH+](C2CC2)CC1 ZINC000084670834 483310137 /nfs/dbraw/zinc/31/01/37/483310137.db2.gz WMIGHKLQGXZVQG-UHFFFAOYSA-N 1 0 253.415 1.653 50 30 CDEARO C=CC[NH+]=C(NCCc1nc(C)no1)NCc1ccccc1 ZINC000084286695 832644594 /nfs/dbraw/zinc/64/45/94/832644594.db2.gz BUFPKYHZFRTCIU-UHFFFAOYSA-N 1 0 299.378 1.842 50 30 CDEARO C#Cc1ccc(C[NH2+][C@@H](CC(C)C)C(=O)NC)cc1 ZINC000809629716 834676939 /nfs/dbraw/zinc/67/69/39/834676939.db2.gz CEYLRBUNZITYJG-HNNXBMFYSA-N 1 0 258.365 1.918 50 30 CDEARO CN(C)C(=[NH+]CCNC(=O)CC1CCCCC1)N(C)C ZINC000097001377 185150735 /nfs/dbraw/zinc/15/07/35/185150735.db2.gz IAELTKKAGFDEHA-UHFFFAOYSA-N 1 0 282.432 1.552 50 30 CDEARO CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]CC#Cc2ccccc2)C1 ZINC000685943499 539046048 /nfs/dbraw/zinc/04/60/48/539046048.db2.gz RVJUZFPNMLUGIS-JKSUJKDBSA-N 1 0 291.416 1.984 50 30 CDEARO CN(C)c1nc(CNC(=[NH2+])N2CCCCCC2)cs1 ZINC000126055334 187212983 /nfs/dbraw/zinc/21/29/83/187212983.db2.gz GLDTUKZVFMQFSU-UHFFFAOYSA-N 1 0 281.429 1.900 50 30 CDEARO CCC[C@H]1CN(c2cnccc2C#N)CC[N@@H+]1CCOC ZINC000091680762 342406769 /nfs/dbraw/zinc/40/67/69/342406769.db2.gz ZVVATRYBUMTGLD-HNNXBMFYSA-N 1 0 288.395 1.890 50 30 CDEARO COCCNC(=[NH2+])SCc1nnsc1Cl ZINC000024514286 356656940 /nfs/dbraw/zinc/65/69/40/356656940.db2.gz VNBRXUOXNAZQRG-UHFFFAOYSA-N 1 0 266.779 1.386 50 30 CDEARO C=CCC[NH+]1CCC(Nc2cc(C)nc(COC)n2)CC1 ZINC000521398651 359969274 /nfs/dbraw/zinc/96/92/74/359969274.db2.gz WNQJGGOUTUEFLT-UHFFFAOYSA-N 1 0 290.411 1.806 50 30 CDEARO C=CCn1c(C[NH2+]C)nnc1SC[C@@H](O)CC ZINC000426427919 360669261 /nfs/dbraw/zinc/66/92/61/360669261.db2.gz IPVOQIOQBXRCOW-VIFPVBQESA-N 1 0 256.375 1.047 50 30 CDEARO Cc1ccc(C#N)c(N2CC[NH+](C[C@H]3CCOC3)CC2)n1 ZINC000179792572 189220369 /nfs/dbraw/zinc/22/03/69/189220369.db2.gz GGGHXAWKXUWZPT-CQSZACIVSA-N 1 0 286.379 1.420 50 30 CDEARO CC[N@@H+]1C[C@H](NC(=O)c2cccc(C#N)c2)[C@@H](OC)C1 ZINC000223679016 369901226 /nfs/dbraw/zinc/90/12/26/369901226.db2.gz GSZRLHIPDGUFEZ-KBPBESRZSA-N 1 0 273.336 1.007 50 30 CDEARO N#Cc1c[nH]c(C(=O)N2CCCC[C@H]2C[NH+]2CCCC2)c1 ZINC000426526736 374470371 /nfs/dbraw/zinc/47/03/71/374470371.db2.gz AYPLKNIFEOJCJW-AWEZNQCLSA-N 1 0 286.379 1.977 50 30 CDEARO C#CC[N@H+]1CCC[C@@H]1COC(=O)c1cccc(C#N)c1 ZINC000095440713 256870159 /nfs/dbraw/zinc/87/01/59/256870159.db2.gz IPXBYVBSIQRBFF-OAHLLOKOSA-N 1 0 268.316 1.813 50 30 CDEARO CCC[C@H]([NH3+])CNS(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000095432149 184982926 /nfs/dbraw/zinc/98/29/26/184982926.db2.gz YHRBRYREVXTEEQ-JTQLQIEISA-N 1 0 285.344 1.103 50 30 CDEARO N#CC1(c2ccccc2)CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000244564072 391343775 /nfs/dbraw/zinc/34/37/75/391343775.db2.gz CMBIWXCWIGUJRU-MRXNPFEDSA-N 1 0 286.375 1.959 50 30 CDEARO COCCC[NH2+]CC#CCOc1ccccc1OC ZINC000002863131 169838719 /nfs/dbraw/zinc/83/87/19/169838719.db2.gz NNHSBIYOQVRSHA-UHFFFAOYSA-N 1 0 263.337 1.704 50 30 CDEARO CC(=O)c1ccccc1NC(=O)C[n+]1ccn(C)c1 ZINC000005900671 170152464 /nfs/dbraw/zinc/15/24/64/170152464.db2.gz UFOQKNPASJGJCB-UHFFFAOYSA-O 1 0 258.301 1.154 50 30 CDEARO CC[N@@H+]1CCC[C@@H]1Cn1ccc2nc(O)c(C#N)cc2c1=O ZINC000067907873 276175501 /nfs/dbraw/zinc/17/55/01/276175501.db2.gz YDIQASAPWOVJCM-GFCCVEGCSA-N 1 0 298.346 1.458 50 30 CDEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F ZINC000195539825 336055919 /nfs/dbraw/zinc/05/59/19/336055919.db2.gz GUPZGKPEHQJPOC-HBNTYKKESA-N 1 0 267.291 1.701 50 30 CDEARO C#CCNC(=[NH+]C)N(C)CCOc1ccc(OC)cc1 ZINC000095397521 1160703627 /nfs/dbraw/zinc/70/36/27/1160703627.db2.gz MBFPIURTHDSTQK-UHFFFAOYSA-N 1 0 275.352 1.214 50 30 CDEARO COCCC[N@@H+]1CC[C@H](CNc2cc(C#N)ccn2)C1 ZINC001506398649 975149529 /nfs/dbraw/zinc/14/95/29/975149529.db2.gz OZSKDVMZAOXWCW-CQSZACIVSA-N 1 0 274.368 1.724 50 30 CDEARO Cc1ccc(Cl)cc1CNC(=[NH2+])N1CCOCC1 ZINC000191731915 342466501 /nfs/dbraw/zinc/46/65/01/342466501.db2.gz QEQLPUQCFIVBSB-UHFFFAOYSA-N 1 0 267.760 1.795 50 30 CDEARO CCO[C@@H]1C[C@H](NC(=[NH2+])NC2CC2)C12CCCC2 ZINC000097011877 185151721 /nfs/dbraw/zinc/15/17/21/185151721.db2.gz RNQVFBKDLIMTGG-NWDGAFQWSA-N 1 0 251.374 1.791 50 30 CDEARO CN(C)C(=[NH+]Cc1ccc([S@](C)=O)cc1)N(C)C ZINC000252510908 342384520 /nfs/dbraw/zinc/38/45/20/342384520.db2.gz ZREBIZPJOUVSOK-SFHVURJKSA-N 1 0 267.398 1.403 50 30 CDEARO COc1cc(C#N)ccc1C[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000130632128 187508813 /nfs/dbraw/zinc/50/88/13/187508813.db2.gz YISBDAUFUKXOBC-KGLIPLIRSA-N 1 0 287.363 1.701 50 30 CDEARO CC(=O)C1=C(O)C(=O)N(C[C@@H](C)[NH3+])[C@@H]1c1ccccc1 ZINC000019923432 356516090 /nfs/dbraw/zinc/51/60/90/356516090.db2.gz IFQOYLLBCKHCKX-NOZJJQNGSA-N 1 0 274.320 1.318 50 30 CDEARO NC(=[NH2+])NN=C(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000031647864 356767765 /nfs/dbraw/zinc/76/77/65/356767765.db2.gz WWAOFHSLGLQJRO-RVAQLADHSA-N 1 0 268.320 1.607 50 30 CDEARO NC(=O)c1ccc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000004652923 283383029 /nfs/dbraw/zinc/38/30/29/283383029.db2.gz ADLRGNANQKVXRA-UHFFFAOYSA-O 1 0 299.394 1.859 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCc1cscn1 ZINC000426405169 360665030 /nfs/dbraw/zinc/66/50/30/360665030.db2.gz QEYLHLGGNTWRBJ-UHFFFAOYSA-N 1 0 267.383 1.672 50 30 CDEARO C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1[C@H]1C=CCCC1 ZINC000176372081 364616494 /nfs/dbraw/zinc/61/64/94/364616494.db2.gz SGCANYZPBFVNOV-KBPBESRZSA-N 1 0 283.379 1.967 50 30 CDEARO O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001906600 366885290 /nfs/dbraw/zinc/88/52/90/366885290.db2.gz FJBTYBSYEYVQHH-YAJUMTOWSA-N 1 0 291.327 1.379 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1ccncc1 ZINC000089967889 366987061 /nfs/dbraw/zinc/98/70/61/366987061.db2.gz BWJGMYAQCLPGNE-CYBMUJFWSA-N 1 0 260.337 1.972 50 30 CDEARO N#Cc1cccnc1NC[C@H]1CCN([C@@H]2CCOC2=O)C1 ZINC000065512493 374274876 /nfs/dbraw/zinc/27/48/76/374274876.db2.gz QDSQFKNJNLQWHT-DGCLKSJQSA-N 1 0 286.335 1.003 50 30 CDEARO NC(=[NH2+])NN=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000030753592 390277971 /nfs/dbraw/zinc/27/79/71/390277971.db2.gz COPIAPZSWRZRQE-SXGWCWSVSA-N 1 0 290.327 1.402 50 30 CDEARO C#CC(C)(C)OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000016577581 391066109 /nfs/dbraw/zinc/06/61/09/391066109.db2.gz DLNMGLFPDBGSMW-HZSPNIEDSA-N 1 0 253.386 1.754 50 30 CDEARO C#CCOc1ccc(C[NH2+]C(C)(C)CO)cc1OCC ZINC000004858481 170031695 /nfs/dbraw/zinc/03/16/95/170031695.db2.gz RMTRRSDNLUKNJM-UHFFFAOYSA-N 1 0 277.364 1.958 50 30 CDEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(F)cc2)n1 ZINC000005129606 170069263 /nfs/dbraw/zinc/06/92/63/170069263.db2.gz NZNUFKTYSXPJKZ-UHFFFAOYSA-N 1 0 289.314 1.920 50 30 CDEARO CC(C)(CN1CCn2nc(C#N)cc2C1)C[NH+]1CCCC1 ZINC000670455902 483032561 /nfs/dbraw/zinc/03/25/61/483032561.db2.gz DXZXWVWXPKQFLV-UHFFFAOYSA-N 1 0 287.411 1.692 50 30 CDEARO C[NH+]=C(NCCCN1CCCCCC1=O)NCC1CCC1 ZINC000095397514 518571631 /nfs/dbraw/zinc/57/16/31/518571631.db2.gz SQUCNEODYRMDRR-UHFFFAOYSA-N 1 0 294.443 1.744 50 30 CDEARO C=CCNC(NCCCn1ccccc1=O)=[NH+]CCCC ZINC000095350542 846084542 /nfs/dbraw/zinc/08/45/42/846084542.db2.gz STEIICCRNRZDMI-UHFFFAOYSA-N 1 0 290.411 1.760 50 30 CDEARO C#CCCC1(CCC(=O)NC[C@H](C2CC2)[NH+](C)C)N=N1 ZINC000952881219 910445372 /nfs/dbraw/zinc/44/53/72/910445372.db2.gz KUTUJHFAEAVAJL-CYBMUJFWSA-N 1 0 276.384 1.799 50 30 CDEARO C[NH+](C)[C@@H]1C[C@@H](Nc2cncc(C#N)n2)C12CCC2 ZINC000585118015 930977680 /nfs/dbraw/zinc/97/76/80/930977680.db2.gz SBFGDNUWNGDSFV-VXGBXAGGSA-N 1 0 257.341 1.633 50 30 CDEARO C[NH+](C)CC(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1 ZINC000195574420 342628784 /nfs/dbraw/zinc/62/87/84/342628784.db2.gz DAVCPMSWAXJKSS-CQSZACIVSA-N 1 0 283.335 1.115 50 30 CDEARO Cc1ccc(C#N)c(N2CCOC3(CC[NH+](C)CC3)C2)n1 ZINC000591993442 342659795 /nfs/dbraw/zinc/65/97/95/342659795.db2.gz WOAMLDKJXZGMRU-UHFFFAOYSA-N 1 0 286.379 1.563 50 30 CDEARO Cc1nn(C)c(C)c1CC[NH+]=C(N(C)C)N(C)C ZINC000252494858 361846788 /nfs/dbraw/zinc/84/67/88/361846788.db2.gz OGSNAMYJAYJHRH-UHFFFAOYSA-N 1 0 251.378 1.059 50 30 CDEARO CN/C(=[NH+]/C)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000097021542 185154043 /nfs/dbraw/zinc/15/40/43/185154043.db2.gz PORYAYJHRWKLDS-JTQLQIEISA-N 1 0 270.377 1.133 50 30 CDEARO Cc1c(CCO)sc[n+]1CC(=O)c1ccc(F)cc1 ZINC000001666167 355945049 /nfs/dbraw/zinc/94/50/49/355945049.db2.gz BGYOVJQGNMQPEF-UHFFFAOYSA-N 1 0 280.344 1.901 50 30 CDEARO Cc1ccc(S(=O)(=O)OC2CC[NH+](C)CC2)cc1 ZINC000001729029 355949486 /nfs/dbraw/zinc/94/94/86/355949486.db2.gz SHXBDIPVBFVOMK-UHFFFAOYSA-N 1 0 269.366 1.795 50 30 in-vitro CDEARO C=CCOc1ccccc1CN1CCO[C@@H]([C@H](C)[NH3+])C1 ZINC000097095751 357953525 /nfs/dbraw/zinc/95/35/25/357953525.db2.gz LMRCZRCHUCBZFQ-XJKSGUPXSA-N 1 0 276.380 1.799 50 30 CDEARO COc1ccc2c(c1)CCC[C@H]2CNC(=[NH2+])N(C)C ZINC000097379187 358208634 /nfs/dbraw/zinc/20/86/34/358208634.db2.gz LDMDGTABISVRAH-LBPRGKRZSA-N 1 0 261.369 1.991 50 30 CDEARO C=CCn1c(C[NH3+])nnc1SCCc1cccc(C)n1 ZINC000426433650 360527977 /nfs/dbraw/zinc/52/79/77/360527977.db2.gz LTZNBGWUDVIMOL-UHFFFAOYSA-N 1 0 289.408 1.961 50 30 CDEARO C=CCn1c(SCC(=O)OC)nnc1C1CC[NH2+]CC1 ZINC000426501946 360678043 /nfs/dbraw/zinc/67/80/43/360678043.db2.gz XEKIIJLQIHOWMR-UHFFFAOYSA-N 1 0 296.396 1.196 50 30 CDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccco1 ZINC000036096431 360911085 /nfs/dbraw/zinc/91/10/85/360911085.db2.gz WPLBFMSTEZULKL-ZDUSSCGKSA-N 1 0 269.341 1.292 50 30 CDEARO C=CCNC(=O)CN1CCc2sccc2[C@@H]1C ZINC000016420678 361435232 /nfs/dbraw/zinc/43/52/32/361435232.db2.gz XOEYVXRAXAXWDX-JTQLQIEISA-N 1 0 250.367 1.969 50 30 CDEARO [NH2+]=C(NCc1nccn1Cc1ccccc1)N1CCOCC1 ZINC000240569332 364442312 /nfs/dbraw/zinc/44/23/12/364442312.db2.gz GZQFQSWMUIIDPH-UHFFFAOYSA-N 1 0 299.378 1.078 50 30 CDEARO CC(=O)[C@]1(C)N(O)[C@@H](C)C(c2cccs2)[N+]1=O ZINC000007787393 369394019 /nfs/dbraw/zinc/39/40/19/369394019.db2.gz AYARGMIJERENOD-WRWORJQWSA-N 1 0 254.311 1.446 50 30 CDEARO Cn1cc(N2CC[C@H]([NH2+]Cc3ccc(C#N)cc3)C2=O)cn1 ZINC000111372328 374186447 /nfs/dbraw/zinc/18/64/47/374186447.db2.gz XGKMMHUZMZHXBW-HNNXBMFYSA-N 1 0 295.346 1.187 50 30 CDEARO CN(CCCNC(=[NH2+])N1CCOCC1)c1ccccc1F ZINC000104177567 374247893 /nfs/dbraw/zinc/24/78/93/374247893.db2.gz ZKZNPQXVPUWDMI-UHFFFAOYSA-N 1 0 294.374 1.299 50 30 CDEARO CC#CC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000278437712 374842219 /nfs/dbraw/zinc/84/22/19/374842219.db2.gz SIBNNPGIBKCJMB-HZPDHXFCSA-N 1 0 286.375 1.009 50 30 CDEARO C#CCN1CCN(Cc2nc([C@@H](C)SCC)no2)CC1 ZINC000095975838 375046858 /nfs/dbraw/zinc/04/68/58/375046858.db2.gz DHMKIAFGICHKQC-GFCCVEGCSA-N 1 0 294.424 1.635 50 30 CDEARO CCOC(=O)C1CCN(C=[NH+]c2cc(C)on2)CC1 ZINC000254757368 375462725 /nfs/dbraw/zinc/46/27/25/375462725.db2.gz MEDFRFUXTSQKED-UHFFFAOYSA-N 1 0 265.313 1.918 50 30 CDEARO CN(C(=O)c1ccc(C#N)cc1)C1CC[NH+](C)CC1 ZINC000003287004 375624341 /nfs/dbraw/zinc/62/43/41/375624341.db2.gz QCCZKZZNIZJIOJ-UHFFFAOYSA-N 1 0 257.337 1.724 50 30 CDEARO C=CCNC(=O)C[N@H+]1CCCC[C@H]1CCn1ccnc1C ZINC000244601883 131084732 /nfs/dbraw/zinc/08/47/32/131084732.db2.gz DTMWLOSXIMVTKF-HNNXBMFYSA-N 1 0 290.411 1.738 50 30 CDEARO C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@H+](C)C[C@@H]1C ZINC000089938880 392521441 /nfs/dbraw/zinc/52/14/41/392521441.db2.gz IMCIVMADZDJVGQ-KBPBESRZSA-N 1 0 292.427 1.353 50 30 CDEARO O=C(NCC#CC[NH+]1CCCCC1)c1ccccc1 ZINC000006095775 170176016 /nfs/dbraw/zinc/17/60/16/170176016.db2.gz FDIVNQXECMIKLN-UHFFFAOYSA-N 1 0 256.349 1.906 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccc(F)cc1 ZINC000036095445 172437596 /nfs/dbraw/zinc/43/75/96/172437596.db2.gz IKHBPUDCSWHEKQ-MRXNPFEDSA-N 1 0 297.370 1.838 50 30 CDEARO C=Cn1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000001835120 526286211 /nfs/dbraw/zinc/28/62/11/526286211.db2.gz DUYNIAFYZMWOQC-UHFFFAOYSA-N 1 0 273.312 1.776 50 30 CDEARO CCCN1C[C@@H]([NH2+]Cc2ccc(C#CCO)s2)CC1=O ZINC000952980786 614785532 /nfs/dbraw/zinc/78/55/32/614785532.db2.gz REVFXTFYRLSBPT-LBPRGKRZSA-N 1 0 292.404 1.192 50 30 CDEARO CCC[N@@H+]1CCC[C@@H](C(=O)N[C@@H](CC)CC#N)C1 ZINC000887268532 850453697 /nfs/dbraw/zinc/45/36/97/850453697.db2.gz ODBNZJSANYOUFA-OLZOCXBDSA-N 1 0 251.374 1.917 50 30 CDEARO CC(C)[N@@H+]1CCC[C@@H]1CNc1ncc(C#N)c(N)n1 ZINC000826799240 925917538 /nfs/dbraw/zinc/91/75/38/925917538.db2.gz XMMYAJYIYJDDHG-LLVKDONJSA-N 1 0 260.345 1.215 50 30 CDEARO [NH2+]=C(NCc1cn(-c2ccccc2)nn1)N1CCCCC1 ZINC000087001623 342451441 /nfs/dbraw/zinc/45/14/41/342451441.db2.gz NNPDYBDAXARJGG-UHFFFAOYSA-N 1 0 284.367 1.568 50 30 CDEARO C#CC[C@@H]([NH2+][C@@H](C)Cc1ccccc1SC)C(N)=O ZINC000095940877 185036638 /nfs/dbraw/zinc/03/66/38/185036638.db2.gz FUSBVBLBDAJQFU-WCQYABFASA-N 1 0 276.405 1.806 50 30 CDEARO CCNC(NCCc1ccc2c(c1)CCO2)=[NH+]CC ZINC000252502825 361851349 /nfs/dbraw/zinc/85/13/49/361851349.db2.gz UUDHKRMORMLTFE-UHFFFAOYSA-N 1 0 261.369 1.739 50 30 CDEARO C[NH+]=C(NCc1ccco1)NCc1c(C)nn(C)c1OC ZINC000097378021 342220235 /nfs/dbraw/zinc/22/02/35/342220235.db2.gz MVZPGBWKHBSIMD-UHFFFAOYSA-N 1 0 291.355 1.195 50 30 CDEARO C=CCCC(=O)N1CCC(C[N@H+]2CCN(C)C[C@@H]2C)CC1 ZINC000085468072 179072932 /nfs/dbraw/zinc/07/29/32/179072932.db2.gz TXNOZHGUFXUWQP-HNNXBMFYSA-N 1 0 293.455 1.827 50 30 CDEARO C[NH+](C)CC#CCNC(=O)c1ccc2[nH]ccc2c1 ZINC000085470532 179075509 /nfs/dbraw/zinc/07/55/09/179075509.db2.gz ZWPDGAKSLUMREH-UHFFFAOYSA-N 1 0 255.321 1.463 50 30 CDEARO CCOC(=O)/C(=C\C=C\[NH+](C)C)C(=O)C(F)(F)F ZINC000091366427 180143282 /nfs/dbraw/zinc/14/32/82/180143282.db2.gz ALTVELAXYXCPIG-YMBWGVAGSA-N 1 0 265.231 1.683 50 30 CDEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H](N2CCCC2=O)C1 ZINC000195539838 358559818 /nfs/dbraw/zinc/55/98/18/358559818.db2.gz UPPNLRLUBSZXQM-KGLIPLIRSA-N 1 0 266.385 1.400 50 30 CDEARO CCOCCN1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000088524128 365410091 /nfs/dbraw/zinc/41/00/91/365410091.db2.gz LNSUNPMAHIHMMH-MRXNPFEDSA-N 1 0 273.380 1.905 50 30 CDEARO CC[NH+](CC)CC#C[C@@H](C)OC(=O)c1cnsn1 ZINC000089967901 366986992 /nfs/dbraw/zinc/98/69/92/366986992.db2.gz FGBSBOLBBOSUJI-SNVBAGLBSA-N 1 0 267.354 1.429 50 30 CDEARO O=C(C[n+]1ccccc1)c1ccc2c(c1)OCCO2 ZINC000003378207 375669695 /nfs/dbraw/zinc/66/96/95/375669695.db2.gz PZMLZBNWYLAXQO-UHFFFAOYSA-N 1 0 256.281 1.628 50 30 CDEARO C(=[NH+]O[C@@H]1CCOC1)c1ccc(N2CCOCC2)cc1 ZINC000606443127 375824516 /nfs/dbraw/zinc/82/45/16/375824516.db2.gz ZAFFSJDHNGJVPB-OAHLLOKOSA-N 1 0 276.336 1.663 50 30 CDEARO COc1ccc(-c2c[n+](C)cc(C#N)n2)cc1OC ZINC000004101049 375870479 /nfs/dbraw/zinc/87/04/79/375870479.db2.gz NPMGIRSZPHGINT-UHFFFAOYSA-N 1 0 256.285 1.462 50 30 CDEARO C=CC[NH+]1CCC(NC(=O)c2cccc(C#N)c2)CC1 ZINC000096182324 256794905 /nfs/dbraw/zinc/79/49/05/256794905.db2.gz YWNIPKSIKFPUAR-UHFFFAOYSA-N 1 0 269.348 1.938 50 30 CDEARO CCC[C@@H]([NH3+])CNS(=O)(=O)Cc1cccc(C#N)c1 ZINC000095972668 256881787 /nfs/dbraw/zinc/88/17/87/256881787.db2.gz PAGMOAJMXOUOAV-CYBMUJFWSA-N 1 0 281.381 1.105 50 30 CDEARO CCC[NH+]1CCN(CC(=O)Nc2nnc(CC)s2)CC1 ZINC000020595201 390232478 /nfs/dbraw/zinc/23/24/78/390232478.db2.gz NNHXCDMNHXBCJV-UHFFFAOYSA-N 1 0 297.428 1.716 50 30 CDEARO N#Cc1ccc(N2CC[N@@H+]3CCC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000024660051 391585517 /nfs/dbraw/zinc/58/55/17/391585517.db2.gz OKOHZMMWMPFQRT-GFCCVEGCSA-N 1 0 272.308 1.751 50 30 CDEARO CC#CC(=O)N[C@@H]1C[C@@H](C)[N@H+](Cc2ccccc2)C1 ZINC000253393032 131142712 /nfs/dbraw/zinc/14/27/12/131142712.db2.gz VJPILHFTBBWRBM-UKRRQHHQSA-N 1 0 256.349 1.789 50 30 CDEARO C[NH+]1CCN(CCCOc2ccccc2C#N)CC1 ZINC000020653062 171268939 /nfs/dbraw/zinc/26/89/39/171268939.db2.gz PDWLHCKXNTWJFZ-UHFFFAOYSA-N 1 0 259.353 1.575 50 30 CDEARO C#CC[NH+]1CCC(C(=O)NC2CCSCC2)CC1 ZINC000095393560 265301715 /nfs/dbraw/zinc/30/17/15/265301715.db2.gz XCQOSMNOJRENJO-UHFFFAOYSA-N 1 0 266.410 1.343 50 30 CDEARO CC[C@H](c1ccc(F)cc1F)N1CCN(C(=[NH2+])NC)CC1 ZINC000095975401 281017985 /nfs/dbraw/zinc/01/79/85/281017985.db2.gz GZQPGJKTUJNADD-CQSZACIVSA-N 1 0 296.365 1.978 50 30 CDEARO Cc1c(CN2CCOC[C@@H](C[NH+](C)C)C2)cc(C#N)n1C ZINC000670472866 483082478 /nfs/dbraw/zinc/08/24/78/483082478.db2.gz DEFBFVJJGKAZNC-AWEZNQCLSA-N 1 0 290.411 1.215 50 30 CDEARO C=CCNc1ccccc1C(=O)NC[C@H]1CC[N@@H+](C)C1 ZINC000067850569 518962187 /nfs/dbraw/zinc/96/21/87/518962187.db2.gz UOUHUKSLDRZRHL-CYBMUJFWSA-N 1 0 273.380 1.966 50 30 CDEARO [NH2+]=C(N[C@H]1C[C@@H]1c1ccc(Cl)c(F)c1)N1CCOCC1 ZINC000097022736 710206785 /nfs/dbraw/zinc/20/67/85/710206785.db2.gz DMKRVSZUGCQOOR-MFKMUULPSA-N 1 0 297.761 1.982 50 30 CDEARO CCC#CC[N@H+](C)C[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000822523072 925627319 /nfs/dbraw/zinc/62/73/19/925627319.db2.gz VPCQGOQKHDUUCT-ZDUSSCGKSA-N 1 0 250.386 1.979 50 30 CDEARO CNC(NC[C@H](C)Oc1ccc(OC)cc1)=[NH+]C ZINC000252508979 361853373 /nfs/dbraw/zinc/85/33/73/361853373.db2.gz XZXHJZZEVIFKNW-JTQLQIEISA-N 1 0 251.330 1.257 50 30 CDEARO N#CC[C@@]1(O)CC[N@H+](Cc2ccc3c[nH]nc3c2)C1 ZINC000592522874 342702449 /nfs/dbraw/zinc/70/24/49/342702449.db2.gz SFPVKNXLGKXQFB-CQSZACIVSA-N 1 0 256.309 1.413 50 30 CDEARO COc1cc[nH+]c(N2CCN(c3ccnc(C#N)c3)CC2)c1 ZINC000288127575 136397333 /nfs/dbraw/zinc/39/73/33/136397333.db2.gz YFXRAJPZCOGYJV-UHFFFAOYSA-N 1 0 295.346 1.683 50 30 CDEARO C#CCNC(=O)CCN1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000292805795 362509981 /nfs/dbraw/zinc/50/99/81/362509981.db2.gz MTKZSCCZVKQCFL-UHFFFAOYSA-N 1 0 299.349 1.805 50 30 CDEARO C=CCNC1=[NH+]C[C@H]2CN(C(=O)OC(C)(C)C)CCN12 ZINC000089119918 179711899 /nfs/dbraw/zinc/71/18/99/179711899.db2.gz MEKLNCUXQMIBLH-NSHDSACASA-N 1 0 280.372 1.053 50 30 CDEARO C[C@H](O)C[N@@H+]1CCN(Cc2ccccc2C#N)C[C@H]1C ZINC000106840869 186139478 /nfs/dbraw/zinc/13/94/78/186139478.db2.gz XKLRYDNEUKAUFK-KGLIPLIRSA-N 1 0 273.380 1.445 50 30 CDEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc3c(c2)CCC3)c1 ZINC000013137631 356339444 /nfs/dbraw/zinc/33/94/44/356339444.db2.gz YUEKRWPBBSEOIW-UHFFFAOYSA-O 1 0 296.350 1.200 50 30 CDEARO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(C)=O ZINC000247898867 358730033 /nfs/dbraw/zinc/73/00/33/358730033.db2.gz ABPVOMMSMULKQJ-QEJZJMRPSA-N 1 0 293.411 1.152 50 30 CDEARO N#Cc1cccc(NCCC[NH+]2CCC(O)CC2)n1 ZINC000270089578 377850655 /nfs/dbraw/zinc/85/06/55/377850655.db2.gz WYPQADJMXATTJD-UHFFFAOYSA-N 1 0 260.341 1.212 50 30 CDEARO C=CCNC(=O)CC[N@H+](Cc1c(C)nn(C)c1C)C(C)C ZINC000244674018 131084557 /nfs/dbraw/zinc/08/45/57/131084557.db2.gz HZVWXXLBNCSFAY-UHFFFAOYSA-N 1 0 292.427 1.940 50 30 CDEARO C=C(C)CN(CC)C(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000065534875 518597944 /nfs/dbraw/zinc/59/79/44/518597944.db2.gz VGINHUKBAOKMHW-ZDUSSCGKSA-N 1 0 291.399 1.316 50 30 CDEARO C=CCC[C@@H](O)C[NH+]1CCN(c2ccnc(C)n2)CC1 ZINC000183805207 518721263 /nfs/dbraw/zinc/72/12/63/518721263.db2.gz DLIHIZLJBQXWQL-CQSZACIVSA-N 1 0 276.384 1.234 50 30 CDEARO OCC#Cc1csc(CN2CC[C@@]3(C2)CCC[NH2+]C3)c1 ZINC000067695498 527521199 /nfs/dbraw/zinc/52/11/99/527521199.db2.gz KAVCRGMDALGVIL-INIZCTEOSA-N 1 0 290.432 1.667 50 30 CDEARO C[NH+]1CCC(n2nccc2NC(=O)c2cc(C#N)c[nH]2)CC1 ZINC001529178428 969004812 /nfs/dbraw/zinc/00/48/12/969004812.db2.gz LAAJPBNGZZSHEV-UHFFFAOYSA-N 1 0 298.350 1.602 50 30 CDEARO C=CCNC(NCc1nc(C2CC2)no1)=[NH+][C@@H]1C[C@H]1C ZINC000083902415 342450599 /nfs/dbraw/zinc/45/05/99/342450599.db2.gz NAYUGZWVAHQEDF-MWLCHTKSSA-N 1 0 275.356 1.577 50 30 CDEARO N#Cc1c2c(c([NH+]3CCOCC3)[nH]c1=S)CCC2 ZINC000000495749 136392236 /nfs/dbraw/zinc/39/22/36/136392236.db2.gz FOFCKHVXOFREIL-UHFFFAOYSA-N 1 0 261.350 1.941 50 30 CDEARO CCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1 ZINC000015974049 356428767 /nfs/dbraw/zinc/42/87/67/356428767.db2.gz SRSUTQHHGBPPKE-XNTDXEJSSA-O 1 0 264.349 1.431 50 30 CDEARO C[C@@](C#N)(NC(=O)C[NH2+][C@@H]1CC(C)(C)OC1(C)C)C1CC1 ZINC000097100383 357971518 /nfs/dbraw/zinc/97/15/18/357971518.db2.gz VYYZICWCFDBAAP-WBMJQRKESA-N 1 0 293.411 1.731 50 30 CDEARO C=C(C)C[C@H](C)C(=O)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC000585089909 482824154 /nfs/dbraw/zinc/82/41/54/482824154.db2.gz IIJFDHGMSNMMIX-STQMWFEESA-N 1 0 281.400 1.167 50 30 CDEARO CC(=O)C(=CNn1cc(-c2ccccc2)[nH+]c1N)C(C)=O ZINC000226854985 359750436 /nfs/dbraw/zinc/75/04/36/359750436.db2.gz MDMWYJIHMGKHCE-UHFFFAOYSA-N 1 0 284.319 1.738 50 30 CDEARO CC(=O)N1CC[C@@H]([NH2+]Cc2cc(C#N)n(C)c2C)[C@H](C)C1 ZINC000089536567 360357355 /nfs/dbraw/zinc/35/73/55/360357355.db2.gz YRLVAHFKAVQHIP-BDJLRTHQSA-N 1 0 288.395 1.552 50 30 CDEARO O=C(Cn1c[n+](N=Cc2ccco2)cn1)c1ccccc1 ZINC000252475139 367539046 /nfs/dbraw/zinc/53/90/46/367539046.db2.gz UIQLLWOIRWRVEF-UHFFFAOYSA-N 1 0 281.295 1.529 50 30 CDEARO C[C@H](C(=O)N[C@@H](C#N)[C@H]1CCOC1)[NH+]1CCCCCC1 ZINC000252511582 367676533 /nfs/dbraw/zinc/67/65/33/367676533.db2.gz IGGOLRVNHKYKKW-RDBSUJKOSA-N 1 0 279.384 1.296 50 30 CDEARO CCNC(NCCc1c(C)nn(C)c1C)=[NH+]CC ZINC000097199639 375153450 /nfs/dbraw/zinc/15/34/50/375153450.db2.gz WSFLIAUVADSXMM-UHFFFAOYSA-N 1 0 251.378 1.154 50 30 CDEARO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)C2CCC2)CC1 ZINC000091582817 390570383 /nfs/dbraw/zinc/57/03/83/390570383.db2.gz ZKUJZBGIPXFWGB-OAHLLOKOSA-N 1 0 292.427 1.163 50 30 CDEARO CC#CC(=O)N[C@H]1C[C@@H](C)[N@H+](Cc2ccccc2)C1 ZINC000253393031 131143234 /nfs/dbraw/zinc/14/32/34/131143234.db2.gz VJPILHFTBBWRBM-HIFRSBDPSA-N 1 0 256.349 1.789 50 30 CDEARO NC(=O)Cn1c[n+](Cc2ccccc2)c2ccccc21 ZINC000005616787 170120186 /nfs/dbraw/zinc/12/01/86/170120186.db2.gz YSWLFQJLIFOLDG-UHFFFAOYSA-O 1 0 266.324 1.462 50 30 CDEARO NC(=[NH2+])N=NC=C(Br)Cc1ccccc1 ZINC000007004881 170261473 /nfs/dbraw/zinc/26/14/73/170261473.db2.gz KRIUQXTZAHCMAP-WLZNRRLWSA-N 1 0 267.130 1.682 50 30 CDEARO C=CCn1cc(CN2CC[NH+](C(C)C)CC2)c(C)n1 ZINC000055309766 519279146 /nfs/dbraw/zinc/27/91/46/519279146.db2.gz IMAVNCFFIKFVMK-UHFFFAOYSA-N 1 0 262.401 1.904 50 30 CDEARO CCCN(CC#Cc1ccccc1)C(=O)[C@H]1CC[NH2+]C1 ZINC000055099464 521524414 /nfs/dbraw/zinc/52/44/14/521524414.db2.gz YTARVZRSWNMITQ-INIZCTEOSA-N 1 0 270.376 1.886 50 30 CDEARO CN(C(=[NH2+])NCCCN1CCc2ccccc21)C1CC1 ZINC000195559298 523769671 /nfs/dbraw/zinc/76/96/71/523769671.db2.gz YNGUTYTXOCAHQV-UHFFFAOYSA-N 1 0 272.396 1.848 50 30 CDEARO C=CCNC(=O)[C@H](C)N1CCC([NH+]2CCSCC2)CC1 ZINC001506396634 975148265 /nfs/dbraw/zinc/14/82/65/975148265.db2.gz DAXPHKSRDXKHEL-ZDUSSCGKSA-N 1 0 297.468 1.190 50 30 CDEARO [NH2+]=C(NCCCOC[C@H]1CCCO1)N1CCCCCC1 ZINC000195539967 342626653 /nfs/dbraw/zinc/62/66/53/342626653.db2.gz CAMZWGIZUWFAFS-CQSZACIVSA-N 1 0 283.416 1.763 50 30 CDEARO C[C@@H]1CCCC[C@H]1OCCNC(=[NH2+])N(C)C1CC1 ZINC000195559304 342628518 /nfs/dbraw/zinc/62/85/18/342628518.db2.gz SIRVNGIIUPYRDL-DGCLKSJQSA-N 1 0 253.390 1.991 50 30 CDEARO CCc1nc(CCNC(=[NH2+])N2CCOCC2)sc1C ZINC000252478070 342381293 /nfs/dbraw/zinc/38/12/93/342381293.db2.gz ACDAIKOPOBSWRF-UHFFFAOYSA-N 1 0 282.413 1.203 50 30 CDEARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1cccc(C#N)n1 ZINC000222604702 362518884 /nfs/dbraw/zinc/51/88/84/362518884.db2.gz CFUDKQDFZTWYLE-YXCITZCRSA-N 1 0 258.325 1.083 50 30 CDEARO CCN(CC)[C@H](CNC(=[NH2+])N1CCOCC1)c1ccco1 ZINC000095948341 362622048 /nfs/dbraw/zinc/62/20/48/362622048.db2.gz WWMXUZIDUAWWBI-CYBMUJFWSA-N 1 0 294.399 1.309 50 30 CDEARO CNC(=O)CC[C@H]1CCC[N@H+](Cc2cc(C#N)c(C)[nH]2)C1 ZINC000584889750 349348884 /nfs/dbraw/zinc/34/88/84/349348884.db2.gz UPKZYTXOGWOTDU-CYBMUJFWSA-N 1 0 288.395 1.933 50 30 CDEARO CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C(C)C)CCS1 ZINC000110642250 350228230 /nfs/dbraw/zinc/22/82/30/350228230.db2.gz BPDMNASQHWMMOM-TZMCWYRMSA-N 1 0 283.441 1.868 50 30 CDEARO CC[C@@H]1CN(CCCCC#N)CC[N@@H+]1C[C@H](C)O ZINC000106906938 366021627 /nfs/dbraw/zinc/02/16/27/366021627.db2.gz NXLKWBQIXBALEE-UONOGXRCSA-N 1 0 253.390 1.457 50 30 CDEARO N#Cc1ccnc(N2CCC[C@@H](C[NH+]3CCOCC3)C2)c1 ZINC000286304246 356249708 /nfs/dbraw/zinc/24/97/08/356249708.db2.gz DSUIARBHHRJQHL-HNNXBMFYSA-N 1 0 286.379 1.502 50 30 CDEARO COc1ccc(CNC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000019773804 356502178 /nfs/dbraw/zinc/50/21/78/356502178.db2.gz YKFDAQBENFSNQH-UHFFFAOYSA-N 1 0 285.351 1.838 50 30 CDEARO N#CCN1CC[NH+](CCC(=O)Nc2ccc(F)cc2)CC1 ZINC000019881343 356513974 /nfs/dbraw/zinc/51/39/74/356513974.db2.gz DAHBGUICECKJGA-UHFFFAOYSA-N 1 0 290.342 1.295 50 30 CDEARO COc1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1OC ZINC000004542449 363511230 /nfs/dbraw/zinc/51/12/30/363511230.db2.gz ADRBMQJDYYUNTA-UHFFFAOYSA-N 1 0 283.307 1.746 50 30 CDEARO CNC(NCCOc1ccc(C(F)(F)F)cn1)=[NH+]C ZINC000097227962 358043418 /nfs/dbraw/zinc/04/34/18/358043418.db2.gz ICISRGNJQOHBBQ-UHFFFAOYSA-N 1 0 276.262 1.274 50 30 CDEARO N#Cc1ccnc(N2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)c1 ZINC000095442040 358435935 /nfs/dbraw/zinc/43/59/35/358435935.db2.gz VCUGRFLUSFSKPC-CABCVRRESA-N 1 0 286.379 1.379 50 30 CDEARO CNC(=[NH+]C)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100064610 358819859 /nfs/dbraw/zinc/81/98/59/358819859.db2.gz OFAJUJNLBBVUBT-JTQLQIEISA-N 1 0 277.349 1.257 50 30 CDEARO C#C[C@@](C)(CC)[NH2+]CCOc1ccc(S(N)(=O)=O)cc1 ZINC000408523271 359931277 /nfs/dbraw/zinc/93/12/77/359931277.db2.gz IHVAIHGAZPGOQG-AWEZNQCLSA-N 1 0 296.392 1.104 50 30 CDEARO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1cccn1C ZINC000035840916 360098902 /nfs/dbraw/zinc/09/89/02/360098902.db2.gz XQOYOSKGUKKDFU-OAHLLOKOSA-N 1 0 282.384 1.037 50 30 CDEARO CN(C)C(=[NH+]CCc1nc2ccccc2[nH]1)N(C)C ZINC000252483001 367567414 /nfs/dbraw/zinc/56/74/14/367567414.db2.gz DSCVPZNGDPKRNM-UHFFFAOYSA-N 1 0 259.357 1.585 50 30 CDEARO CC[NH+]=C(NCCCOC[C@H]1CCCO1)NCC1CCC1 ZINC000095397730 374901316 /nfs/dbraw/zinc/90/13/16/374901316.db2.gz DIWCEUCAUAJOHY-OAHLLOKOSA-N 1 0 297.443 1.927 50 30 CDEARO COCCCCNC(NC1CCOCC1)=[NH+]C1CC1 ZINC000095962626 375042375 /nfs/dbraw/zinc/04/23/75/375042375.db2.gz WZQVSOSXDHRBTJ-UHFFFAOYSA-N 1 0 269.389 1.290 50 30 CDEARO C[NH+]=C(NCCc1cnn(C)c1)NCC(C1CC1)C1CC1 ZINC000095963371 375043277 /nfs/dbraw/zinc/04/32/77/375043277.db2.gz OKROXKOGUOAAPF-UHFFFAOYSA-N 1 0 289.427 1.564 50 30 CDEARO C=C(C)C[NH+]1CCC(NC(=O)NCC2(OC)CCC2)CC1 ZINC000097055035 375143125 /nfs/dbraw/zinc/14/31/25/375143125.db2.gz DDLNBQLZKRCOEA-UHFFFAOYSA-N 1 0 295.427 1.895 50 30 CDEARO C=CCN(CC=C)C(=O)C[NH2+]C1Cc2ccccc2C1 ZINC000065530738 378534494 /nfs/dbraw/zinc/53/44/94/378534494.db2.gz UTLPRQFWGGSEPU-UHFFFAOYSA-N 1 0 270.376 1.944 50 30 CDEARO COc1ccc(CNC(=[NH2+])NC[C@@H](C)OC)cc1OC ZINC000189389137 129963687 /nfs/dbraw/zinc/96/36/87/129963687.db2.gz KSWYBWINEOAQLS-SNVBAGLBSA-N 1 0 281.356 1.143 50 30 CDEARO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1ccsc1 ZINC000036099279 391898256 /nfs/dbraw/zinc/89/82/56/391898256.db2.gz QLVYPNLTKYMZFP-AWEZNQCLSA-N 1 0 285.409 1.760 50 30 CDEARO C[C@@H](CN1CCCC1=O)[NH2+]Cc1ccc(C#N)cc1 ZINC000037782351 392438298 /nfs/dbraw/zinc/43/82/98/392438298.db2.gz ICNGSTPRWWGDJB-LBPRGKRZSA-N 1 0 257.337 1.659 50 30 CDEARO N#Cc1ccsc1NC(=O)C[NH2+]C[C@H]1CCCO1 ZINC000006859450 170250770 /nfs/dbraw/zinc/25/07/70/170250770.db2.gz KHTSXTNOYSCKMV-SNVBAGLBSA-N 1 0 265.338 1.327 50 30 CDEARO Cc1c(/[NH+]=C/N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000018067476 280197785 /nfs/dbraw/zinc/19/77/85/280197785.db2.gz JKSJGGNPYRSDHF-XNTDXEJSSA-N 1 0 258.325 1.706 50 30 CDEARO CC1(C)CCC[C@@](C)(C#CC[NH+](CCO)CCO)O1 ZINC000006668686 281035105 /nfs/dbraw/zinc/03/51/05/281035105.db2.gz JBFXOOTXVNWYHR-HNNXBMFYSA-N 1 0 269.385 1.014 50 30 CDEARO C[C@H](CNc1cccnc1C#N)N1CC[NH+](C)CC1 ZINC000575632649 317000901 /nfs/dbraw/zinc/00/09/01/317000901.db2.gz JTYREKBNVRUHJY-GFCCVEGCSA-N 1 0 259.357 1.001 50 30 CDEARO C[N@@H+]1CC[C@]2(C1)CCCN(c1nccnc1C#N)C2 ZINC000670450666 483010257 /nfs/dbraw/zinc/01/02/57/483010257.db2.gz NORKNCCRSXRXRY-AWEZNQCLSA-N 1 0 257.341 1.270 50 30 CDEARO C=CCC(O)(CC=C)CNC(=O)C[NH+]1CCCC1 ZINC000670458252 483039778 /nfs/dbraw/zinc/03/97/78/483039778.db2.gz NIFFPARKVPNDQZ-UHFFFAOYSA-N 1 0 252.358 1.082 50 30 CDEARO N#Cc1ccnc(NCC[N@H+]2CCC[C@@H](CO)C2)c1 ZINC000670470243 483069997 /nfs/dbraw/zinc/06/99/97/483069997.db2.gz SXOLMEJOCRGYST-CYBMUJFWSA-N 1 0 260.341 1.069 50 30 CDEARO CC(C)(CNc1ncc(C#N)c(N)n1)[NH+]1CCCC1 ZINC000670473582 483083467 /nfs/dbraw/zinc/08/34/67/483083467.db2.gz DJTBSVZCBBVDOX-UHFFFAOYSA-N 1 0 260.345 1.217 50 30 CDEARO CCc1cnc(CC[NH+]=C(N(C)C)N(C)C)s1 ZINC000252479499 522002562 /nfs/dbraw/zinc/00/25/62/522002562.db2.gz BGKKPTTZUFNUTO-UHFFFAOYSA-N 1 0 254.403 1.727 50 30 CDEARO C#CCNC(=O)NC[C@H](c1ccc(Cl)cc1)[NH+](C)C ZINC000096446076 527011950 /nfs/dbraw/zinc/01/19/50/527011950.db2.gz ROGDXJRXWROJGK-CYBMUJFWSA-N 1 0 279.771 1.875 50 30 CDEARO