smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(NCc1ncoc1-c1ccccc1)N1CCCCCC1 ZINC000097016187 230386322 /nfs/dbraw/zinc/38/63/22/230386322.db2.gz OJJFXSPOBKFPOP-UHFFFAOYSA-N 1 0 298.390 3.032 50 30 CGEARO C=CCC[NH+]1CCC2(C[C@@H](c3ccccc3)C(=O)N2C)CC1 ZINC000095507105 185000939 /nfs/dbraw/zinc/00/09/39/185000939.db2.gz UOIODPJJQLATLJ-KRWDZBQOSA-N 1 0 298.430 3.043 50 30 CGEARO N#Cc1ccc2[nH]cc(C[NH+]3CCCCCC3)c2c1 ZINC000001852994 344856338 /nfs/dbraw/zinc/85/63/38/344856338.db2.gz UKLWZZWLUVCPDA-UHFFFAOYSA-N 1 0 253.349 3.416 50 30 CGEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1cccc(F)c1 ZINC000002760627 368476645 /nfs/dbraw/zinc/47/66/45/368476645.db2.gz HUMPFWXTWCQJCF-UHFFFAOYSA-N 1 0 264.344 3.052 50 30 CGEARO CC(C)[NH+](C(C)C)P(OCCC#N)OCCC#N ZINC000002569527 368466061 /nfs/dbraw/zinc/46/60/61/368466061.db2.gz LDHWBEHZLFDXCU-UHFFFAOYSA-N 1 0 271.301 3.193 50 30 in-vitro CGEARO N#CC1(N2CCCCC2)CC[NH+](Cc2ccccc2)CC1 ZINC000002570122 368466491 /nfs/dbraw/zinc/46/64/91/368466491.db2.gz XXZATAXHOSMHKY-UHFFFAOYSA-N 1 0 283.419 3.031 50 30 in-vitro CGEARO C=CCc1cc(Cl)ccc1OCCC[NH2+]CCCOC ZINC000003003548 368488217 /nfs/dbraw/zinc/48/82/17/368488217.db2.gz MSBSNIAHLJNKRW-UHFFFAOYSA-N 1 0 297.826 3.464 50 30 CGEARO C=CC[NH2+]CCCCOc1cccc(Br)c1 ZINC000003460891 368508336 /nfs/dbraw/zinc/50/83/36/368508336.db2.gz VNRMCLFXKMBCJS-UHFFFAOYSA-N 1 0 284.197 3.384 50 30 CGEARO C=CC[NH2+]CCCCOc1ccccc1Br ZINC000004568369 368552144 /nfs/dbraw/zinc/55/21/44/368552144.db2.gz UMDWWURMTFPSFI-UHFFFAOYSA-N 1 0 284.197 3.384 50 30 CGEARO CC(C)(C)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1 ZINC000004542502 368550941 /nfs/dbraw/zinc/55/09/41/368550941.db2.gz WUKAUNMBDQOVKT-UHFFFAOYSA-N 1 0 272.343 3.294 50 30 CGEARO C[C@H](c1ccc(-c2cc(C#N)n(C)c2)cc1)[NH+](C)C ZINC000426534386 372163072 /nfs/dbraw/zinc/16/30/72/372163072.db2.gz FPRYCXHSIUDCBL-GFCCVEGCSA-N 1 0 253.349 3.186 50 30 CGEARO Cn1cccc1[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000009112947 170363856 /nfs/dbraw/zinc/36/38/56/170363856.db2.gz PFYFVDYHIHKXKS-QGZVFWFLSA-N 1 0 265.360 3.234 50 30 CGEARO O=C(C[N@H+](CC1CCCCC1)C1CC1)Nc1nncs1 ZINC000048583868 416453343 /nfs/dbraw/zinc/45/33/43/416453343.db2.gz SQBJRNNQPMASRW-UHFFFAOYSA-N 1 0 294.424 3.171 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004806203 574412383 /nfs/dbraw/zinc/41/23/83/574412383.db2.gz KMPWYEUPVWOPIM-CFGMGRTJSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@H+](C)CC1CC1 ZINC000103532079 637978586 /nfs/dbraw/zinc/97/85/86/637978586.db2.gz FIBULKNVSIAHIV-WOJGMQOQSA-N 1 0 298.430 3.209 50 30 CGEARO CC(C)[C@@H]1C=CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000820723306 800455102 /nfs/dbraw/zinc/45/51/02/800455102.db2.gz OCVWBKFRCINIHO-INIZCTEOSA-N 1 0 289.444 3.267 50 30 CGEARO C[NH+]=C(NCc1cc2ccccc2o1)NC1CCCC1 ZINC000072271932 345408038 /nfs/dbraw/zinc/40/80/38/345408038.db2.gz VISXJLWUBCQPLX-UHFFFAOYSA-N 1 0 271.364 3.040 50 30 CGEARO C[NH+]=C(NCC1(c2ccccc2)CC1)NC1CCCCC1 ZINC000072271899 345408300 /nfs/dbraw/zinc/40/83/00/345408300.db2.gz POUHCJGSUIQJBE-UHFFFAOYSA-N 1 0 285.435 3.216 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@H](C)c2c(C)nn(C)c2C)cc1 ZINC000078757975 345621635 /nfs/dbraw/zinc/62/16/35/345621635.db2.gz WKNJPIODXBBDBE-CYBMUJFWSA-N 1 0 299.418 3.453 50 30 CGEARO CCn1ccnc1[C@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000091594194 180201887 /nfs/dbraw/zinc/20/18/87/180201887.db2.gz MUFRAODROAGDAU-KRWDZBQOSA-N 1 0 294.402 3.154 50 30 CGEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000057561407 283213557 /nfs/dbraw/zinc/21/35/57/283213557.db2.gz YIDUCXCJLSHWKG-UHFFFAOYSA-N 1 0 292.382 3.182 50 30 CGEARO N#Cc1cccc(C(=O)c2cccc(C[NH+]3CCCC3)c2)c1 ZINC000002515053 368458511 /nfs/dbraw/zinc/45/85/11/368458511.db2.gz VDYVGRXUMWOZSY-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO C=CCc1cccc(C)c1OCCCC[NH2+]CCOC ZINC000003000550 368488383 /nfs/dbraw/zinc/48/83/83/368488383.db2.gz ONSBKPGSULLTDA-UHFFFAOYSA-N 1 0 277.408 3.119 50 30 CGEARO C=CC[NH2+]CCCOc1ccc(C)cc1Br ZINC000003000859 368488468 /nfs/dbraw/zinc/48/84/68/368488468.db2.gz JATNEHSVKGZOHR-UHFFFAOYSA-N 1 0 284.197 3.302 50 30 CGEARO C=CC[NH2+]CCOc1ccc(Br)cc1Cl ZINC000003000522 368488517 /nfs/dbraw/zinc/48/85/17/368488517.db2.gz ICHRDCAMDIGGEI-UHFFFAOYSA-N 1 0 290.588 3.257 50 30 CGEARO C=CC[NH+](CC=C)CCCOc1ccc([N+](=O)[O-])c(C)c1 ZINC000004985690 368559690 /nfs/dbraw/zinc/55/96/90/368559690.db2.gz PFYZMSMVJAZKGW-UHFFFAOYSA-N 1 0 290.363 3.346 50 30 CGEARO O=C1C[C@H](c2ccccc2)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12 ZINC000005342914 368562097 /nfs/dbraw/zinc/56/20/97/368562097.db2.gz QHHVMULABNCBPL-HYVNUMGLSA-N 1 0 294.398 3.372 50 30 CGEARO OC(C#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1 ZINC000004215160 368536674 /nfs/dbraw/zinc/53/66/74/368536674.db2.gz LWPXJPFOEPMIRG-UHFFFAOYSA-N 1 0 291.394 3.022 50 30 in-man CGEARO CNC(NCC(C)(C)c1ccc(Cl)c(Cl)c1)=[NH+]C ZINC000058326852 369563811 /nfs/dbraw/zinc/56/38/11/369563811.db2.gz LFXRQMVUADCZMX-UHFFFAOYSA-N 1 0 288.222 3.066 50 30 CGEARO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CCCCC#N ZINC000057626662 369543142 /nfs/dbraw/zinc/54/31/42/369543142.db2.gz DRYCMYZKZJEYTP-LBPRGKRZSA-N 1 0 261.325 3.281 50 30 CGEARO N#CCC[C@H](C#N)C[N@@H+]1CCCC2(CCCCC2)C1 ZINC000071902825 369812826 /nfs/dbraw/zinc/81/28/26/369812826.db2.gz HLOOUQRUCANFAW-OAHLLOKOSA-N 1 0 259.397 3.476 50 30 CGEARO O=C(C[n+]1csc2c1CCCCC2)c1ccccc1 ZINC000090225645 370060522 /nfs/dbraw/zinc/06/05/22/370060522.db2.gz KEBYGQCUUMQXDT-UHFFFAOYSA-N 1 0 272.393 3.187 50 30 CGEARO C=CCC[C@H](CC)[NH2+]C1C[C@H]2CCC[C@@H](C1)N2C ZINC000096478648 392256800 /nfs/dbraw/zinc/25/68/00/392256800.db2.gz AXZHRQHCDXGCSK-HNSVSWJLSA-N 1 0 250.430 3.336 50 30 CGEARO C=CC[NH2+]CCOCCOc1ccccc1[C@H](C)CC ZINC000003461760 169889685 /nfs/dbraw/zinc/88/96/85/169889685.db2.gz UWAOKBWZHUWEEN-OAHLLOKOSA-N 1 0 277.408 3.371 50 30 CGEARO CC1CC[NH+](CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 ZINC000006668113 278536873 /nfs/dbraw/zinc/53/68/73/278536873.db2.gz YVBPTSCKCRTGHO-QGZVFWFLSA-N 1 0 263.425 3.460 50 30 CGEARO CC(C)(O)CCc1ccc(C[NH+]2CCC(C#N)CC2)cc1 ZINC000072447661 327110862 /nfs/dbraw/zinc/11/08/62/327110862.db2.gz ZJWKJZHTKROBCZ-UHFFFAOYSA-N 1 0 286.419 3.126 50 30 CGEARO CCCCCCCCCCCCC(=O)NCC[NH3+] ZINC000206197214 619198383 /nfs/dbraw/zinc/19/83/83/619198383.db2.gz PNNOFPKOTDIYGS-UHFFFAOYSA-N 1 0 256.434 3.372 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1coc2ccc(C)cc2c1=O ZINC000000216772 640919239 /nfs/dbraw/zinc/91/92/39/640919239.db2.gz CPGJBXCFLVWIAS-UHFFFAOYSA-N 1 0 271.360 3.499 50 30 CGEARO CC1CCC2(CC1)OC[C@@H](C[NH2+]CC(C)(C)CCC#N)O2 ZINC000095991164 185058150 /nfs/dbraw/zinc/05/81/50/185058150.db2.gz YPTSDSIWSVCSTL-ISXOHVOVSA-N 1 0 294.439 3.228 50 30 CGEARO N#CC1CC[NH+](CCc2cccc(OC(F)(F)F)c2)CC1 ZINC000097020337 185152855 /nfs/dbraw/zinc/15/28/55/185152855.db2.gz PWKIWNKNHGBYGG-UHFFFAOYSA-N 1 0 298.308 3.363 50 30 CGEARO c1ccc(CNC(NC2CCCCC2)=[NH+]C2CC2)cc1 ZINC000072271871 345407935 /nfs/dbraw/zinc/40/79/35/345407935.db2.gz ZMZVPMAVIBBOHW-UHFFFAOYSA-N 1 0 271.408 3.217 50 30 CGEARO C[C@H]1c2cc(F)ccc2CC[N@H+]1CCCSCC#N ZINC000074990999 345489721 /nfs/dbraw/zinc/48/97/21/345489721.db2.gz BFVSMHOIAXVIAD-LBPRGKRZSA-N 1 0 278.396 3.392 50 30 CGEARO CCCCCCCCCCCC[NH+](CCO)CCO ZINC000085964502 179205227 /nfs/dbraw/zinc/20/52/27/179205227.db2.gz NKFNBVMJTSYZDV-UHFFFAOYSA-N 1 0 273.461 3.194 50 30 CGEARO C#C[C@](CC[NH+]1CCCCC1)(OC)c1ccccc1 ZINC000002478568 368456202 /nfs/dbraw/zinc/45/62/02/368456202.db2.gz QYOQSDDGMRFXST-QGZVFWFLSA-N 1 0 257.377 3.038 50 30 CGEARO N#Cc1ccccc1C(=O)c1ccc(C[NH+]2CC=CC2)cc1 ZINC000002514885 368458733 /nfs/dbraw/zinc/45/87/33/368458733.db2.gz WQWLJXVVZBRZEW-UHFFFAOYSA-N 1 0 288.350 3.161 50 30 CGEARO CCCCCCCCCCOC(=O)C[N+](C)(C)C ZINC000002576316 368466839 /nfs/dbraw/zinc/46/68/39/368466839.db2.gz LRWHWLUYRJOCOQ-UHFFFAOYSA-N 1 0 258.426 3.377 50 30 biogenic CGEARO C=CC[NH+](CC=C)CCCOc1ccc(C)cc1OC ZINC000002839796 368481748 /nfs/dbraw/zinc/48/17/48/368481748.db2.gz ZMPIDFOGOOUQBS-UHFFFAOYSA-N 1 0 275.392 3.447 50 30 CGEARO C=CCOc1ccc(C[NH2+]Cc2cccnc2)cc1OCC ZINC000002860699 368482925 /nfs/dbraw/zinc/48/29/25/368482925.db2.gz AICYLZXDRQQSPP-UHFFFAOYSA-N 1 0 298.386 3.335 50 30 CGEARO C=CCOc1ccc(Br)cc1C[NH2+]CC ZINC000002887234 368484539 /nfs/dbraw/zinc/48/45/39/368484539.db2.gz RGNGFMQFTQBQPG-UHFFFAOYSA-N 1 0 270.170 3.123 50 30 CGEARO CN(C)c1ccc(/C=[NH+]/C[C@H]2COc3ccccc3O2)cc1 ZINC000013151616 368645432 /nfs/dbraw/zinc/64/54/32/368645432.db2.gz BBUGRZJWRBZPMS-ZVCOJXFSSA-N 1 0 296.370 3.012 50 30 CGEARO C=CC[C@@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)[NH2+]1 ZINC000019905388 368778828 /nfs/dbraw/zinc/77/88/28/368778828.db2.gz CBQMAJLPPKKVSK-RISCZKNCSA-N 1 0 258.321 3.302 50 30 CGEARO CC[NH+](CC)[C@H](CNc1ccc(C#N)cn1)c1ccccc1 ZINC000020027652 368793603 /nfs/dbraw/zinc/79/36/03/368793603.db2.gz KJMMZNRFUUCRIN-QGZVFWFLSA-N 1 0 294.402 3.448 50 30 CGEARO C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)C[N@@H+]1C ZINC000032218062 368929150 /nfs/dbraw/zinc/92/91/50/368929150.db2.gz UATGXLFLKRXZBK-YRNRMSPPSA-N 1 0 293.410 3.283 50 30 CGEARO C[C@H]([NH2+]Cc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000052658429 369470010 /nfs/dbraw/zinc/47/00/10/369470010.db2.gz LZPLZRAKSPOSLE-ZDUSSCGKSA-N 1 0 294.354 3.180 50 30 CGEARO C=CCCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000079558308 369971580 /nfs/dbraw/zinc/97/15/80/369971580.db2.gz OLKHVIWAARTYGR-DOTOQJQBSA-N 1 0 286.419 3.122 50 30 CGEARO CCC#CC[N@@H+]1CCC[C@H](c2nccn2C(C)C)C1 ZINC000095367100 370178964 /nfs/dbraw/zinc/17/89/64/370178964.db2.gz NQABWYQBZQLTQZ-HNNXBMFYSA-N 1 0 259.397 3.057 50 30 CGEARO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@](C)(O)c1cccs1 ZINC000222111442 376229160 /nfs/dbraw/zinc/22/91/60/376229160.db2.gz OWEFURCJAVJOBZ-OUCADQQQSA-N 1 0 253.411 3.146 50 30 CGEARO O=C(C[S+]1CCCC1)C12CC3CC(CC(C3)C1)C2 ZINC000005830226 391924501 /nfs/dbraw/zinc/92/45/01/391924501.db2.gz CTJVQGDSBBCRKB-UHFFFAOYSA-N 1 0 265.442 3.184 50 30 CGEARO CC(C)C[C@H]1C[N@H+](Cc2ccccc2C#N)CC[C@@]1(C)O ZINC000067871336 392161444 /nfs/dbraw/zinc/16/14/44/392161444.db2.gz LAQASOWRPLCABI-ZWKOTPCHSA-N 1 0 286.419 3.177 50 30 CGEARO N#CCCC[N@@H+](Cc1ccccc1)CC1CCOCC1 ZINC000071897273 392192933 /nfs/dbraw/zinc/19/29/33/392192933.db2.gz XDXKNXPJCAFZNG-UHFFFAOYSA-N 1 0 272.392 3.219 50 30 CGEARO CC[N@@H+]1CCC[C@@H](CNc2nc(C(C)C)ccc2C#N)C1 ZINC000670437029 543154714 /nfs/dbraw/zinc/15/47/14/543154714.db2.gz GSYLSDRUWSTXNY-AWEZNQCLSA-N 1 0 286.423 3.220 50 30 CGEARO C=CCOc1ccc(C[NH2+]C2CCCC2)cc1OC ZINC000004820624 170023198 /nfs/dbraw/zinc/02/31/98/170023198.db2.gz XZWOMHHCNAOGMV-UHFFFAOYSA-N 1 0 261.365 3.292 50 30 CGEARO COc1ccc(C(=O)C[n+]2csc3ccccc32)cc1 ZINC000005675760 170127055 /nfs/dbraw/zinc/12/70/55/170127055.db2.gz JASLVEOGMUCRRC-UHFFFAOYSA-N 1 0 284.360 3.080 50 30 CGEARO C[C@@H]1CCc2ccccc2N1C(=[NH2+])Nc1ccccc1 ZINC000013152605 274320628 /nfs/dbraw/zinc/32/06/28/274320628.db2.gz IWSBLQPUEGVOKH-CYBMUJFWSA-N 1 0 265.360 3.474 50 30 CGEARO C=CC[C@@H](C)[NH2+][C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000167464606 277879861 /nfs/dbraw/zinc/87/98/61/277879861.db2.gz WLCNACCXIWJIRP-ZIAGYGMSSA-N 1 0 282.428 3.330 50 30 CGEARO Cc1ccc(C)c(NC(=O)C[n+]2ccc3ccccc3c2)c1 ZINC000002183373 368449644 /nfs/dbraw/zinc/44/96/44/368449644.db2.gz RJBQCQDSRBYZCP-UHFFFAOYSA-O 1 0 291.374 3.383 50 30 CGEARO C=CCc1cc(Cl)ccc1OCCOCC[NH+](C)C ZINC000002825447 368481250 /nfs/dbraw/zinc/48/12/50/368481250.db2.gz XCHSDYOLWFHBLV-UHFFFAOYSA-N 1 0 283.799 3.026 50 30 CGEARO C=CC[NH2+]CCOCCOc1ccc(C(C)(C)C)cc1C ZINC000003000496 368487967 /nfs/dbraw/zinc/48/79/67/368487967.db2.gz QAJVYNHHLPDJDG-UHFFFAOYSA-N 1 0 291.435 3.464 50 30 CGEARO Fc1ccc(CC[NH2+]CC#Cc2ccccc2)cc1 ZINC000013945997 368670760 /nfs/dbraw/zinc/67/07/60/368670760.db2.gz MRBGQRDOTSMGNV-UHFFFAOYSA-N 1 0 253.320 3.010 50 30 CGEARO CC[N@H+](CCC(=O)Nc1ccccc1C#N)Cc1ccco1 ZINC000057379319 369535702 /nfs/dbraw/zinc/53/57/02/369535702.db2.gz DONRNDXSDDVCHV-UHFFFAOYSA-N 1 0 297.358 3.002 50 30 CGEARO C[C@H](c1cccnc1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000058305382 369563761 /nfs/dbraw/zinc/56/37/61/369563761.db2.gz RJAWWALQJBURIR-CYBMUJFWSA-N 1 0 251.333 3.146 50 30 CGEARO C[C@@H]1CN(c2ccccc2)CC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000065388001 369671979 /nfs/dbraw/zinc/67/19/79/369671979.db2.gz HSOUYLSDKUODPY-MRXNPFEDSA-N 1 0 291.398 3.269 50 30 CGEARO N#Cc1ccc(Oc2ccc(C[NH+]3CCCC3)cc2F)nc1 ZINC000067754639 369727229 /nfs/dbraw/zinc/72/72/29/369727229.db2.gz CXBVSAYFRQXJOU-UHFFFAOYSA-N 1 0 297.333 3.480 50 30 CGEARO Cc1cc(C)n(C[C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)n1 ZINC000070003721 369776472 /nfs/dbraw/zinc/77/64/72/369776472.db2.gz NENFLKROVMZOJI-GOSISDBHSA-N 1 0 294.402 3.036 50 30 CGEARO Cc1cnc([C@H](C)[NH2+]CCOc2cccc(C#N)c2)s1 ZINC000097112397 370227462 /nfs/dbraw/zinc/22/74/62/370227462.db2.gz YLKQAUSOIHLXGV-LBPRGKRZSA-N 1 0 287.388 3.053 50 30 CGEARO C[N@@H+]1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1 ZINC000101922045 370297336 /nfs/dbraw/zinc/29/73/36/370297336.db2.gz RUEOJKDVYVEKDD-CWFNNOHCSA-N 1 0 293.370 3.307 50 30 CGEARO N#Cc1ccc(CN2c3ccccc3N3CCC[NH+]=C23)cc1 ZINC000253470536 377695360 /nfs/dbraw/zinc/69/53/60/377695360.db2.gz CHFHSQQFALLSNX-UHFFFAOYSA-N 1 0 288.354 3.145 50 30 CGEARO C[C@H]([NH2+]C1CCC(C#N)CC1)[C@@H](c1ccccc1)N(C)C ZINC000585116992 378397380 /nfs/dbraw/zinc/39/73/80/378397380.db2.gz OMDWQTQCZDBJFN-OBHHBEAMSA-N 1 0 285.435 3.350 50 30 CGEARO C=CCn1cc(C[NH2+][C@H](C)C2=CCCCC2)c(C)n1 ZINC000055054782 392095529 /nfs/dbraw/zinc/09/55/29/392095529.db2.gz FICPLRPFQGRUPC-CYBMUJFWSA-N 1 0 259.397 3.356 50 30 CGEARO C=CCn1cc(C[NH2+][C@H](C)c2cccc(OC)c2)c(C)n1 ZINC000055211102 392097836 /nfs/dbraw/zinc/09/78/36/392097836.db2.gz VUPMARCYJLNIHW-CYBMUJFWSA-N 1 0 285.391 3.237 50 30 CGEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(C)c1)[C@H](C)CC ZINC000104972692 397650787 /nfs/dbraw/zinc/65/07/87/397650787.db2.gz IFWOUGAPZXKLJB-SJLPKXTDSA-N 1 0 291.435 3.159 50 30 CGEARO O[C@](C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CC1 ZINC000004805077 170019641 /nfs/dbraw/zinc/01/96/41/170019641.db2.gz QBRNKXZNBICJCR-LJQANCHMSA-N 1 0 283.415 3.164 50 30 CGEARO Cc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000005683116 170128316 /nfs/dbraw/zinc/12/83/16/170128316.db2.gz LCBJNJQMBAKYOH-UHFFFAOYSA-O 1 0 277.347 3.074 50 30 CGEARO N#Cc1ccc(NC[C@H](c2ccco2)[NH+]2CCCCC2)nc1 ZINC000044893298 175273149 /nfs/dbraw/zinc/27/31/49/175273149.db2.gz UXWNMTIRYLLPEE-OAHLLOKOSA-N 1 0 296.374 3.185 50 30 CGEARO CCn1cc(C[N@@H+]2CCC[C@H]2c2ccccn2)cc1C#N ZINC000072152761 176327274 /nfs/dbraw/zinc/32/72/74/176327274.db2.gz YJZVSNDDXNBXTR-KRWDZBQOSA-N 1 0 280.375 3.112 50 30 CGEARO C[C@H]1CCc2ccccc2N1C(=[NH2+])Nc1ccccc1 ZINC000013152607 274571486 /nfs/dbraw/zinc/57/14/86/274571486.db2.gz IWSBLQPUEGVOKH-ZDUSSCGKSA-N 1 0 265.360 3.474 50 30 CGEARO C=CC[n+]1c(C)c2cc(Cl)c(Cl)cc2n1C ZINC000000199143 275434846 /nfs/dbraw/zinc/43/48/46/275434846.db2.gz QDKIGBNZMCRWIZ-UHFFFAOYSA-N 1 0 256.156 3.267 50 30 CGEARO C=CC[C@H](C)[NH2+][C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000167464486 277886035 /nfs/dbraw/zinc/88/60/35/277886035.db2.gz WLCNACCXIWJIRP-UONOGXRCSA-N 1 0 282.428 3.330 50 30 CGEARO Cc1nc2ccc(C(=O)NCC[N@H+]3CC=C(C)CC3)cc2o1 ZINC000329005625 534648236 /nfs/dbraw/zinc/64/82/36/534648236.db2.gz MTBFWMLXEDFKBP-UHFFFAOYSA-N 1 0 299.374 3.093 50 30 CGEARO COc1ccc(C[C@@H]2CCC[N@@H+]2CCCC#N)cc1 ZINC000052133422 524142140 /nfs/dbraw/zinc/14/21/40/524142140.db2.gz KLYLFCCHKKBAJP-HNNXBMFYSA-N 1 0 258.365 3.006 50 30 CGEARO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1ccc(OC)nc1 ZINC001506395243 937989466 /nfs/dbraw/zinc/98/94/66/937989466.db2.gz FKGYNVIBTLDWGG-UKRRQHHQSA-N 1 0 258.365 3.185 50 30 CGEARO C=CC[C@H](C)[C@H](C)[NH2+]C[C@](C)(O)c1cccs1 ZINC000095968297 185046612 /nfs/dbraw/zinc/04/66/12/185046612.db2.gz OWEFURCJAVJOBZ-OBJOEFQTSA-N 1 0 253.411 3.146 50 30 CGEARO Cc1ccc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 ZINC000100987504 345912537 /nfs/dbraw/zinc/91/25/37/345912537.db2.gz IAQGDUKTKSORTG-HYVNUMGLSA-N 1 0 290.427 3.287 50 30 CGEARO N#Cc1ccc(C[N@H+]2CC[C@@H](O)C[C@H]2c2ccccc2)cc1 ZINC000602220991 347941907 /nfs/dbraw/zinc/94/19/07/347941907.db2.gz MQMSYCHVJCZZLV-MOPGFXCFSA-N 1 0 292.382 3.256 50 30 CGEARO Cc1ccc(-n2ncc(C#N)c2/[NH+]=C/N2CCCCC2)cc1 ZINC000000505622 368381784 /nfs/dbraw/zinc/38/17/84/368381784.db2.gz CEVHGFRXEKQZEP-CPNJWEJPSA-N 1 0 293.374 3.198 50 30 CGEARO CC(C)[C@@](O)(CC#CC[NH+]1CCCC1)c1ccccc1 ZINC000001806257 368439213 /nfs/dbraw/zinc/43/92/13/368439213.db2.gz OYSCCQXOURQVRE-SFHVURJKSA-N 1 0 271.404 3.020 50 30 CGEARO C=CC[n+]1ccccc1/C=C\c1ccc(OC)c(OC)c1 ZINC000004582397 368551909 /nfs/dbraw/zinc/55/19/09/368551909.db2.gz WERQNQKOYFNAQG-NTMALXAHSA-N 1 0 282.363 3.348 50 30 CGEARO c1ccc(NC(=[NH+]C2CCCCC2)N2CCOCC2)cc1 ZINC000027197321 368868882 /nfs/dbraw/zinc/86/88/82/368868882.db2.gz LZLOGHUCZFGAQB-UHFFFAOYSA-N 1 0 287.407 3.119 50 30 CGEARO C=CCC(O)(CC=C)C[NH2+]CC[C@@H](C)CCCC(C)(C)O ZINC000032537455 368934289 /nfs/dbraw/zinc/93/42/89/368934289.db2.gz IVUSDQNZHOZQNJ-INIZCTEOSA-N 1 0 297.483 3.427 50 30 CGEARO C=CCC[C@H](O)C[N@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095179 369007308 /nfs/dbraw/zinc/00/73/08/369007308.db2.gz YFYFDYBESJLUSU-KRWDZBQOSA-N 1 0 291.435 3.480 50 30 CGEARO N#Cc1ccc(C[NH2+]C[C@H](O)c2ccc(Cl)cc2)cc1 ZINC000037749058 369105026 /nfs/dbraw/zinc/10/50/26/369105026.db2.gz BWYZRUVKXFBMCF-INIZCTEOSA-N 1 0 286.762 3.035 50 30 CGEARO CN(C)c1ccc(C[NH2+]Cc2ccc(C#N)cc2)cc1F ZINC000058195538 369558193 /nfs/dbraw/zinc/55/81/93/369558193.db2.gz YVHWNBVOKGMEQR-UHFFFAOYSA-N 1 0 283.350 3.053 50 30 CGEARO CC#CC[N@H+]1CC=C(c2cnn(Cc3ccccc3)c2)CC1 ZINC000065527143 369682907 /nfs/dbraw/zinc/68/29/07/369682907.db2.gz WBGCEVBHXMVBCD-UHFFFAOYSA-N 1 0 291.398 3.044 50 30 CGEARO C[C@@H]1CN(C)c2ccccc2C[N@@H+]1CCC(C)(C)C#N ZINC000095446899 370195141 /nfs/dbraw/zinc/19/51/41/370195141.db2.gz DVIMNRBQMAEPKA-CQSZACIVSA-N 1 0 271.408 3.267 50 30 CGEARO C=CC[N@H+]1C[C@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000102774946 370310611 /nfs/dbraw/zinc/31/06/11/370310611.db2.gz GCJXHLAUPMDQPQ-OFQRWUPVSA-N 1 0 273.376 3.128 50 30 CGEARO C[C@@H]1CC[N@H+](CCCOc2ccc(C#N)cc2)C[C@H]1C ZINC000103408274 370327747 /nfs/dbraw/zinc/32/77/47/370327747.db2.gz HWZLSEBEJBYUHX-HUUCEWRRSA-N 1 0 272.392 3.305 50 30 CGEARO C[N@H+](Cc1cn2ccccc2c1C#N)C1CCCC1 ZINC000170627766 372644907 /nfs/dbraw/zinc/64/49/07/372644907.db2.gz FQJREGJGOZLMLS-UHFFFAOYSA-N 1 0 253.349 3.185 50 30 CGEARO C=C(C)C[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 ZINC000045003474 397621743 /nfs/dbraw/zinc/62/17/43/397621743.db2.gz VVSQLYFQCOAWAH-UHFFFAOYSA-N 1 0 284.403 3.119 50 30 CGEARO CSC(=Nc1ccc(Cl)cc1)[NH+]=CN(C)C ZINC000334157448 286645888 /nfs/dbraw/zinc/64/58/88/286645888.db2.gz WXYCMPUMNMFKLM-UHFFFAOYSA-N 1 0 255.774 3.280 50 30 CGEARO CC(C)C(=[NH2+])NOC(=O)c1ccc(Cl)cc1Cl ZINC000004723193 170005744 /nfs/dbraw/zinc/00/57/44/170005744.db2.gz NEEFJPLZLVRHEF-UHFFFAOYSA-N 1 0 275.135 3.078 50 30 CGEARO C=CCc1cc(OC)ccc1OCC[NH+](CC=C)CC=C ZINC000020272533 171127475 /nfs/dbraw/zinc/12/74/75/171127475.db2.gz SLQSWSOQHLHPSH-UHFFFAOYSA-N 1 0 287.403 3.477 50 30 CGEARO CC(C)[C@@](O)(C#CC[NH+]1CCCCCC1)c1ccccc1 ZINC000000198373 277852552 /nfs/dbraw/zinc/85/25/52/277852552.db2.gz DQUHFQVVRNLLMI-IBGZPJMESA-N 1 0 285.431 3.410 50 30 CGEARO CC(c1cccs1)[N+](=O)[C@H](C)C(=NO)c1ccccc1 ZINC000885977594 637340856 /nfs/dbraw/zinc/34/08/56/637340856.db2.gz FWHATFQLFJSAGY-KLJRHWARSA-N 1 0 288.372 3.334 50 30 CGEARO Cc1cc(C#N)c(N2CCC[N@@H+](C3CCCC3)CC2)nc1C ZINC001529152713 938071200 /nfs/dbraw/zinc/07/12/00/938071200.db2.gz VYZMKNXRIXRKHF-UHFFFAOYSA-N 1 0 298.434 3.025 50 30 CGEARO C[NH+](C)CCOc1ccccc1-c1ccc(C#N)cc1 ZINC000096132540 185104722 /nfs/dbraw/zinc/10/47/22/185104722.db2.gz GWKFDAYOFLCWJH-UHFFFAOYSA-N 1 0 266.344 3.166 50 30 CGEARO CCOc1cccc(CNC(=[NH+]C)c2cccs2)c1 ZINC000071843644 345404957 /nfs/dbraw/zinc/40/49/57/345404957.db2.gz WGZNKTXSGLZRBM-UHFFFAOYSA-N 1 0 274.389 3.313 50 30 CGEARO C[C@@H]1c2cc(F)ccc2CC[N@H+]1CCCSCC#N ZINC000074990998 345489962 /nfs/dbraw/zinc/48/99/62/345489962.db2.gz BFVSMHOIAXVIAD-GFCCVEGCSA-N 1 0 278.396 3.392 50 30 CGEARO CCS[C@@H]1CCCC[C@H]1[NH2+]CCCSCC#N ZINC000097165580 185554029 /nfs/dbraw/zinc/55/40/29/185554029.db2.gz AWLOULFUMKQTHO-CHWSQXEVSA-N 1 0 272.483 3.287 50 30 CGEARO N#Cc1nc(-c2ccccc2)oc1NCC[NH+]1CCCCC1 ZINC000000071062 368281666 /nfs/dbraw/zinc/28/16/66/368281666.db2.gz OGRPFJXLDRMBBN-UHFFFAOYSA-N 1 0 296.374 3.111 50 30 CGEARO CSCC[C@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000002168029 368449004 /nfs/dbraw/zinc/44/90/04/368449004.db2.gz RKXNRXNFQIGYCM-HNNXBMFYSA-N 1 0 262.422 3.153 50 30 CGEARO C(#Cc1ccccc1)C[NH2+]CCc1c[nH]c2ccccc12 ZINC000002440968 368455080 /nfs/dbraw/zinc/45/50/80/368455080.db2.gz VIBSDNBBUIRXDM-UHFFFAOYSA-N 1 0 274.367 3.352 50 30 CGEARO Cc1ccc[n+](/C=C/C(=O)c2ccc(Cl)cc2)c1 ZINC000004276984 368541172 /nfs/dbraw/zinc/54/11/72/368541172.db2.gz SPNMLLKPCBDNRD-CSKARUKUSA-N 1 0 258.728 3.290 50 30 CGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@H]1c1ccco1 ZINC000015108089 368690923 /nfs/dbraw/zinc/69/09/23/368690923.db2.gz UQQARWFPBLGWIE-INIZCTEOSA-N 1 0 293.326 3.485 50 30 CGEARO CN(Cc1ncc(C(C)(C)C)o1)Cc1ccc(C#N)cc1 ZINC000097674827 370249871 /nfs/dbraw/zinc/24/98/71/370249871.db2.gz MGGWCAQWZUUKCW-UHFFFAOYSA-N 1 0 283.375 3.476 50 30 CGEARO CC(C)(CCC#N)C[NH2+][C@@H]1CCN(c2ccccc2)C1 ZINC000095988975 370203385 /nfs/dbraw/zinc/20/33/85/370203385.db2.gz XCLITSLTLAAAHQ-OAHLLOKOSA-N 1 0 271.408 3.185 50 30 CGEARO CCOC(=O)c1[nH]c2ccc(C)cc2c1/[NH+]=C(\C)N(C)C ZINC000100669648 370281551 /nfs/dbraw/zinc/28/15/51/370281551.db2.gz WZCMVJLPLZEZLZ-GZTJUZNOSA-N 1 0 287.363 3.265 50 30 CGEARO C=CCc1ccc(OCc2ccc(C[NH3+])cc2)c(OC)c1 ZINC000005702234 391925076 /nfs/dbraw/zinc/92/50/76/391925076.db2.gz MRWJSAAPNWRBHV-UHFFFAOYSA-N 1 0 283.371 3.461 50 30 CGEARO C#Cc1ccc(C[N@H+](CCOC)Cc2cccs2)cc1 ZINC000055342002 392096947 /nfs/dbraw/zinc/09/69/47/392096947.db2.gz VPXTYCKUJFZYPE-UHFFFAOYSA-N 1 0 285.412 3.378 50 30 CGEARO C=CCc1cccc(OC)c1OCC[NH+](CC=C)CC=C ZINC000020272780 171127254 /nfs/dbraw/zinc/12/72/54/171127254.db2.gz ZSMXARYXKCMOIC-UHFFFAOYSA-N 1 0 287.403 3.477 50 30 CGEARO C#CC[N@H+](C)CCCOc1ccc(Cl)cc1Cl ZINC000022200090 171372674 /nfs/dbraw/zinc/37/26/74/171372674.db2.gz BTFHLQRNAMSNLC-UHFFFAOYSA-N 1 0 272.175 3.327 50 30 world CGEARO COc1ccc(C)cc1[C@H](C)[NH2+]Cc1cc(C#N)n(C)c1C ZINC000039985612 174181695 /nfs/dbraw/zinc/18/16/95/174181695.db2.gz VIXOHFFRKOGMRN-ZDUSSCGKSA-N 1 0 297.402 3.373 50 30 CGEARO C=C(C)COc1ccc(NC(=O)[C@H](C)[NH+]2CCCC2)cc1 ZINC000952984570 613353938 /nfs/dbraw/zinc/35/39/38/613353938.db2.gz YDIOQQJZXMCURY-AWEZNQCLSA-N 1 0 288.391 3.064 50 30 CGEARO Cc1nc2ccccc2n1CC[NH2+][C@H](C)CC(C)(C)C#N ZINC000863983884 629721570 /nfs/dbraw/zinc/72/15/70/629721570.db2.gz MJEGITGNOXPHSP-CYBMUJFWSA-N 1 0 284.407 3.263 50 30 CGEARO N#Cc1cc(F)ccc1N[C@@H](C[NH3+])C1CCCCC1 ZINC000130877446 636523757 /nfs/dbraw/zinc/52/37/57/636523757.db2.gz BYDHVNPYGQDLCH-HNNXBMFYSA-N 1 0 261.344 3.017 50 30 CGEARO C[N+](C)(CC(=O)OCc1ccccc1)Cc1ccccc1 ZINC000001898758 230367197 /nfs/dbraw/zinc/36/71/97/230367197.db2.gz VCSQPCRKELEREH-UHFFFAOYSA-N 1 0 284.379 3.006 50 30 CGEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@H]1c1nc2ccccc2n1C ZINC000095966279 185045535 /nfs/dbraw/zinc/04/55/35/185045535.db2.gz BIQWFHOJLHJSAJ-PBHICJAKSA-N 1 0 299.418 3.037 50 30 CGEARO C(=[NH+]/CCCCCC/[NH+]=C/c1ccc[nH]1)\c1ccc[nH]1 ZINC000003155578 344857958 /nfs/dbraw/zinc/85/79/58/344857958.db2.gz OIHKYKARHKYIAS-HBKJEHTGSA-N 1 0 270.380 3.441 50 30 CGEARO C=CC[NH+]1CCC(NC(=O)N(CC)C2CCCCC2)CC1 ZINC000072270233 345408044 /nfs/dbraw/zinc/40/80/44/345408044.db2.gz YAXKFZLDAWQEPI-UHFFFAOYSA-N 1 0 293.455 3.001 50 30 CGEARO CSCC[C@@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000001649098 368426031 /nfs/dbraw/zinc/42/60/31/368426031.db2.gz RKXNRXNFQIGYCM-OAHLLOKOSA-N 1 0 262.422 3.153 50 30 CGEARO C=CCc1cc(OC)ccc1OCCC[NH2+]C(C)C ZINC000003000534 368488139 /nfs/dbraw/zinc/48/81/39/368488139.db2.gz VGZFEVULKDUWKZ-UHFFFAOYSA-N 1 0 263.381 3.191 50 30 CGEARO C[N+](C)(C)c1ccc(/C=N/N=C/c2ccccc2)cc1 ZINC000003154456 368494175 /nfs/dbraw/zinc/49/41/75/368494175.db2.gz KUIWXVHTUQVZCL-JIBZRZDWSA-N 1 0 266.368 3.336 50 30 CGEARO C[C@@H]1CC[N@H+](CCCOc2ccccc2C#N)C[C@@H]1C ZINC000016527118 368714693 /nfs/dbraw/zinc/71/46/93/368714693.db2.gz PAWRRFRKPOTTGM-CABCVRRESA-N 1 0 272.392 3.305 50 30 CGEARO CC1(C)[C@@H]2C/C(=N/O)[C@@](C)([NH2+]Cc3ccccc3)C[C@@H]21 ZINC000016948541 368722203 /nfs/dbraw/zinc/72/22/03/368722203.db2.gz ATJXSBVUUDVVKY-ZOEXJRFPSA-N 1 0 272.392 3.431 50 30 CGEARO CCCC[NH+](CC#C/C(C)=C/COC(C)=O)CCCC ZINC000019794612 368767258 /nfs/dbraw/zinc/76/72/58/368767258.db2.gz SBBHWUDXPFWZFO-LFIBNONCSA-N 1 0 279.424 3.401 50 30 CGEARO C=CC[C@@H]1[NH2+]CCc2c(Br)cccc21 ZINC000019860593 368774298 /nfs/dbraw/zinc/77/42/98/368774298.db2.gz YKZZHYGEVPBAJO-LBPRGKRZSA-N 1 0 252.155 3.212 50 30 CGEARO C=C(C)COc1cccc(C[NH2+][C@@H](CO)c2ccccc2)c1 ZINC000055341396 369515022 /nfs/dbraw/zinc/51/50/22/369515022.db2.gz MZNGLCKELGETEO-IBGZPJMESA-N 1 0 297.398 3.465 50 30 CGEARO C=C(C)C[NH+]1CCC(C(=O)c2cc(F)ccc2F)CC1 ZINC000061078919 369595548 /nfs/dbraw/zinc/59/55/48/369595548.db2.gz WVIONOLNQYWIMU-UHFFFAOYSA-N 1 0 279.330 3.436 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000067880468 369734164 /nfs/dbraw/zinc/73/41/64/369734164.db2.gz XXDSUKSBPJSBTI-UHFFFAOYSA-N 1 0 270.376 3.235 50 30 CGEARO C=CC[N@H+](Cc1ccc(N2CCC[C@@H]2C)nc1)C(C)C ZINC000089929872 370050725 /nfs/dbraw/zinc/05/07/25/370050725.db2.gz CTPOFYMNZDQHPZ-HNNXBMFYSA-N 1 0 273.424 3.467 50 30 CGEARO N#CCC1CC[NH+](CCC(=O)c2ccc(F)cc2)CC1 ZINC000097082011 370221933 /nfs/dbraw/zinc/22/19/33/370221933.db2.gz BVKZMVVZFDREGP-UHFFFAOYSA-N 1 0 274.339 3.024 50 30 CGEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H](n2cnc3ccccc32)C1 ZINC000222103985 376229723 /nfs/dbraw/zinc/22/97/23/376229723.db2.gz SBBYKYMUZVXOCF-CVEARBPZSA-N 1 0 299.418 3.000 50 30 CGEARO COc1ccc([NH+]=C(c2ccccc2)N2CCOCC2)cc1 ZINC000252613970 377640340 /nfs/dbraw/zinc/64/03/40/377640340.db2.gz JFXXUTVQFVZXFX-UHFFFAOYSA-N 1 0 296.370 3.106 50 30 CGEARO C=CCc1ccc(OCC[C@@H]2CCC[NH2+]C2)c(OC)c1 ZINC000042771236 391986638 /nfs/dbraw/zinc/98/66/38/391986638.db2.gz GKVHCRQUPDNVLD-HNNXBMFYSA-N 1 0 275.392 3.192 50 30 CGEARO C=CCN(Cc1ccccc1C)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000055089181 392094240 /nfs/dbraw/zinc/09/42/40/392094240.db2.gz DBVBZBDUOAPNIW-GOSISDBHSA-N 1 0 294.398 3.210 50 30 CGEARO Cc1cc2ccccc2c(C(=O)C[n+]2ccccc2)c1 ZINC000003129865 169858583 /nfs/dbraw/zinc/85/85/83/169858583.db2.gz KQORCULGCITLFH-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO CC[NH+](CC)CCNC(=S)Nc1ccc(Cl)cc1 ZINC000008682792 170345186 /nfs/dbraw/zinc/34/51/86/170345186.db2.gz PPGWSNADDUCESO-UHFFFAOYSA-N 1 0 285.844 3.380 50 30 CGEARO N#CC[C@@H]1C[C@H]2[C@H](CCC[C@H]2[NH2+]C2CCCCC2)O1 ZINC000685939725 544109968 /nfs/dbraw/zinc/10/99/68/544109968.db2.gz NCVRZNKCIOODAH-FPCVCCKLSA-N 1 0 262.397 3.149 50 30 CGEARO O=C(C[n+]1ccccc1-c1ccncc1)c1ccc(F)cc1 ZINC000006276697 274978144 /nfs/dbraw/zinc/97/81/44/274978144.db2.gz BCXGQVQTZQJFJB-UHFFFAOYSA-N 1 0 293.321 3.058 50 30 CGEARO C=CC[C@H](C)[NH2+][C@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000167464699 277886302 /nfs/dbraw/zinc/88/63/02/277886302.db2.gz WLCNACCXIWJIRP-KBPBESRZSA-N 1 0 282.428 3.330 50 30 CGEARO CS[C@@H]1CC[N@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000296245310 278146314 /nfs/dbraw/zinc/14/63/14/278146314.db2.gz LFXMPPNSRMLYBT-CQSZACIVSA-N 1 0 299.361 3.494 50 30 CGEARO C[NH+](C)CC#C[C@@](O)(c1ccccc1)C1(C)CCCC1 ZINC000067319223 289072001 /nfs/dbraw/zinc/07/20/01/289072001.db2.gz HZWJTGSKPQMHFP-GOSISDBHSA-N 1 0 271.404 3.020 50 30 CGEARO C[C@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1cccc(O)c1 ZINC000181504801 533920638 /nfs/dbraw/zinc/92/06/38/533920638.db2.gz QNZUUBYRTKFXNA-NSHDSACASA-N 1 0 270.307 3.254 50 30 CGEARO C#CCOc1ccccc1C[NH2+]CCc1ccc(OC)cc1 ZINC000006558945 527128502 /nfs/dbraw/zinc/12/85/02/527128502.db2.gz VCLSCZUJOLVRGR-UHFFFAOYSA-N 1 0 295.382 3.040 50 30 CGEARO CO[C@H](C[NH2+][C@H](C)c1cccc(C#N)c1)C1CCCC1 ZINC000595095953 347282768 /nfs/dbraw/zinc/28/27/68/347282768.db2.gz UJURXVGRIMSJHQ-CXAGYDPISA-N 1 0 272.392 3.414 50 30 CGEARO CC[N+](=C\c1ccc(OC)cc1)/N=C/c1ccc(OC)cc1 ZINC000102314778 185774888 /nfs/dbraw/zinc/77/48/88/185774888.db2.gz MZNJLZHBXVMAEC-IWGRKNQJSA-N 1 0 297.378 3.189 50 30 CGEARO C=CCc1ccccc1OCCCC[NH2+]CCCOC ZINC000003001787 368488367 /nfs/dbraw/zinc/48/83/67/368488367.db2.gz ZJMISPWKPJQHHZ-UHFFFAOYSA-N 1 0 277.408 3.200 50 30 CGEARO Cc1nc(OCC[NH+]2CCCCC2)c(C#N)c2c1CCCC2 ZINC000012321206 368607756 /nfs/dbraw/zinc/60/77/56/368607756.db2.gz QSOJDUMDNQZZOG-UHFFFAOYSA-N 1 0 299.418 3.005 50 30 CGEARO COc1ccc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)c(OC)c1 ZINC000042230539 369205442 /nfs/dbraw/zinc/20/54/42/369205442.db2.gz SXSVVTGBWDOINE-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO Cc1nc2ccccc2n1CC[NH2+]Cc1cccc(C#N)c1 ZINC000053138531 369478510 /nfs/dbraw/zinc/47/85/10/369478510.db2.gz FENOYWJDNOYVOU-UHFFFAOYSA-N 1 0 290.370 3.006 50 30 CGEARO C=CCC1(CC=C)CCCC[N@H+]1Cc1nccn1C ZINC000055413668 369516646 /nfs/dbraw/zinc/51/66/46/369516646.db2.gz VMOOEJMGPOPIJX-UHFFFAOYSA-N 1 0 259.397 3.297 50 30 CGEARO N#Cc1cccc(NC2CC[NH+](Cc3cccnc3)CC2)c1 ZINC000097370759 370239383 /nfs/dbraw/zinc/23/93/83/370239383.db2.gz DNLCDWUJYSCNBW-UHFFFAOYSA-N 1 0 292.386 3.030 50 30 CGEARO Cc1c(C[NH2+][C@@H]2CCCC[C@H]2C(F)(F)F)cc(C#N)n1C ZINC000131728014 371126171 /nfs/dbraw/zinc/12/61/71/371126171.db2.gz DQNACVVCOVSMNT-ZIAGYGMSSA-N 1 0 299.340 3.416 50 30 CGEARO N#Cc1ccc(/C=C/c2nccn2-c2ccccc2)nc1 ZINC000191272716 375604468 /nfs/dbraw/zinc/60/44/68/375604468.db2.gz DEODJEXXHSQRJR-CMDGGOBGSA-N 1 0 272.311 3.309 50 30 CGEARO Cc1ccc(C)c(-c2n[nH]cc2C[NH+]2CCC(C#N)CC2)c1 ZINC000215287492 376145877 /nfs/dbraw/zinc/14/58/77/376145877.db2.gz KGNJSAQDPNXNKO-UHFFFAOYSA-N 1 0 294.402 3.429 50 30 CGEARO C[n+]1ccc(C#Cc2ccccc2F)c2ccccc21 ZINC000000206147 169574143 /nfs/dbraw/zinc/57/41/43/169574143.db2.gz MOYMFDHQBGYTRS-UHFFFAOYSA-N 1 0 262.307 3.203 50 30 CGEARO C=CCc1ccccc1OCCOCC[NH+]1CCCCC1 ZINC000003460538 391917629 /nfs/dbraw/zinc/91/76/29/391917629.db2.gz DDSPNCDEJHBZAJ-UHFFFAOYSA-N 1 0 289.419 3.296 50 30 CGEARO C=CCn1cc(C[NH2+][C@@H](C)C2=CCCCC2)c(C)n1 ZINC000055054780 392094804 /nfs/dbraw/zinc/09/48/04/392094804.db2.gz FICPLRPFQGRUPC-ZDUSSCGKSA-N 1 0 259.397 3.356 50 30 CGEARO Cc1c(C[NH2+][C@@H]2CCC[C@H](C(F)(F)F)C2)cc(C#N)n1C ZINC000075760500 176777805 /nfs/dbraw/zinc/77/78/05/176777805.db2.gz BGHCSOHCDXLYMR-QWHCGFSZSA-N 1 0 299.340 3.416 50 30 CGEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc(F)cc1 ZINC000005716490 326816869 /nfs/dbraw/zinc/81/68/69/326816869.db2.gz IGBNUSPLRCNNAM-UHFFFAOYSA-N 1 0 299.350 3.120 50 30 CGEARO C[NH+]1CCC(N=Nc2ccccc2C(F)(F)F)CC1 ZINC000032919024 326898301 /nfs/dbraw/zinc/89/83/01/326898301.db2.gz FKWSQBAETCGMSJ-UHFFFAOYSA-N 1 0 271.286 3.199 50 30 CGEARO C[NH+]=C(NCCCCSC)N[C@H](C)c1ccccc1 ZINC000088989090 620214771 /nfs/dbraw/zinc/21/47/71/620214771.db2.gz FPMBGKYEOJIODL-CYBMUJFWSA-N 1 0 279.453 3.056 50 30 CGEARO CN1CCS/C1=[NH+]/CCSc1ccc(Cl)cc1 ZINC000105310265 638173279 /nfs/dbraw/zinc/17/32/79/638173279.db2.gz FORJXWVVOJRRHM-WYMLVPIESA-N 1 0 286.853 3.467 50 30 CGEARO C=CC[C@@H](C)[C@@H](C)[NH2+]Cc1ccc(-n2ccnc2C)nc1 ZINC000095967378 185047159 /nfs/dbraw/zinc/04/71/59/185047159.db2.gz AGJXUEDOJOXLFZ-ZIAGYGMSSA-N 1 0 284.407 3.266 50 30 CGEARO CCSC[C@@H](C)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000072305347 345408955 /nfs/dbraw/zinc/40/89/55/345408955.db2.gz CRPRLUWLGUAKDQ-CYBMUJFWSA-N 1 0 287.432 3.384 50 30 CGEARO C=C(C)[C@@H]1CC[C@](C)(O)[C@H]([NH2+]Cc2ccccc2)C1 ZINC000083253345 345726241 /nfs/dbraw/zinc/72/62/41/345726241.db2.gz MVTOQJOOEKBQMJ-ZACQAIPSSA-N 1 0 259.393 3.272 50 30 CGEARO N#Cc1cc(F)ccc1N[C@H](C[NH3+])C1CCCCC1 ZINC000130877645 283100892 /nfs/dbraw/zinc/10/08/92/283100892.db2.gz BYDHVNPYGQDLCH-OAHLLOKOSA-N 1 0 261.344 3.017 50 30 CGEARO N#Cc1cccc(Cl)c1N1CCC([NH+]2CCCC2)CC1 ZINC000098018549 283206681 /nfs/dbraw/zinc/20/66/81/283206681.db2.gz ZOFIGJICNFHXSG-UHFFFAOYSA-N 1 0 289.810 3.276 50 30 CGEARO CC(C)C[NH+](CC#CC1(O)CCCCC1)CC(C)C ZINC000000520436 368382613 /nfs/dbraw/zinc/38/26/13/368382613.db2.gz BEIJIAAOCNNZJH-UHFFFAOYSA-N 1 0 265.441 3.299 50 30 CGEARO C#C[C@@](CCC[NH+](CC)CC)(OC)c1ccccc1 ZINC000002478565 368455851 /nfs/dbraw/zinc/45/58/51/368455851.db2.gz MSOXAIZMVZUVSM-KRWDZBQOSA-N 1 0 259.393 3.284 50 30 CGEARO CC(C)[N@H+](C)CC#C[C@@](O)(c1ccccc1)C1CCCC1 ZINC000002469642 368456343 /nfs/dbraw/zinc/45/63/43/368456343.db2.gz LFFYCQPMLQBQKV-LJQANCHMSA-N 1 0 285.431 3.408 50 30 CGEARO C=CC[N@@H+]1CCc2cc(O)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000003870332 368522450 /nfs/dbraw/zinc/52/24/50/368522450.db2.gz QBUVZVXIRYFENV-QGZVFWFLSA-N 1 0 295.382 3.274 50 30 in-vitro CGEARO CN(C)/C=[NH+]/C1=C(c2ccccc2)C(=O)c2ccccc21 ZINC000004323267 368543639 /nfs/dbraw/zinc/54/36/39/368543639.db2.gz MVUPAJKHBCPBAV-XDHOZWIPSA-N 1 0 276.339 3.341 50 30 CGEARO C[C@H]([NH2+]Cc1cccc(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000011047103 368589147 /nfs/dbraw/zinc/58/91/47/368589147.db2.gz YIKZTLTUJHYXTA-ZDUSSCGKSA-N 1 0 294.354 3.180 50 30 CGEARO O=[N+]([O-])c1ccc(C[N+](=O)Cc2ccc(Cl)cc2)cc1 ZINC000012957596 368636697 /nfs/dbraw/zinc/63/66/97/368636697.db2.gz FUKFGIOTXSAADA-YBEGLDIGSA-N 1 0 290.706 3.378 50 30 CGEARO C[C@H]1CN(c2ccccc2)CC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000065388002 369672987 /nfs/dbraw/zinc/67/29/87/369672987.db2.gz HSOUYLSDKUODPY-INIZCTEOSA-N 1 0 291.398 3.269 50 30 CGEARO C[NH+](C)C1(CNc2ccc(C#N)cn2)CCCCCC1 ZINC000069443999 369760456 /nfs/dbraw/zinc/76/04/56/369760456.db2.gz SAMVAPYLLXBWEG-UHFFFAOYSA-N 1 0 272.396 3.020 50 30 CGEARO C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000091544999 370074961 /nfs/dbraw/zinc/07/49/61/370074961.db2.gz JNPBXCRRSIHSPM-QWRGUYRKSA-N 1 0 298.839 3.044 50 30 CGEARO C=CCC[N@H+]1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000095399792 370182060 /nfs/dbraw/zinc/18/20/60/370182060.db2.gz SAKZRXGEQBVTCS-UHFFFAOYSA-N 1 0 253.349 3.228 50 30 CGEARO CCN(C=[NH+]c1c(C#N)sc2nc3ccccc3n21)CC ZINC000252622033 377642605 /nfs/dbraw/zinc/64/26/05/377642605.db2.gz NNDQXBFOFHTVQG-UHFFFAOYSA-N 1 0 297.387 3.422 50 30 CGEARO CN(C)C=[NH+]c1ccc(OCc2ccccc2)cc1 ZINC000254308485 377705842 /nfs/dbraw/zinc/70/58/42/377705842.db2.gz JHYREHHPNAKNQM-UHFFFAOYSA-N 1 0 254.333 3.487 50 30 CGEARO C#CC[NH2+][C@H](C)c1ccc(Oc2cccnc2)c(F)c1 ZINC000095985337 256870379 /nfs/dbraw/zinc/87/03/79/256870379.db2.gz PQMCVKWUIMWTHZ-GFCCVEGCSA-N 1 0 270.307 3.297 50 30 CGEARO C=CC[NH2+]Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 ZINC000012343800 391930187 /nfs/dbraw/zinc/93/01/87/391930187.db2.gz YFRHWQAQDNCCLD-UHFFFAOYSA-N 1 0 297.354 3.270 50 30 CGEARO N#CCCCC[NH2+]C1(c2ccc(F)cc2)CCOCC1 ZINC000071886828 392193319 /nfs/dbraw/zinc/19/33/19/392193319.db2.gz XWBJUDYKLJNBQA-UHFFFAOYSA-N 1 0 276.355 3.115 50 30 CGEARO COc1cccc(C(=O)C[n+]2cccc3ccccc32)c1 ZINC000005671079 170126319 /nfs/dbraw/zinc/12/63/19/170126319.db2.gz LUZJPWPWPCFQTH-UHFFFAOYSA-N 1 0 278.331 3.019 50 30 CGEARO C=CC[NH2+]Cc1cc(Br)ccc1OCC ZINC000006728704 170234351 /nfs/dbraw/zinc/23/43/51/170234351.db2.gz JGXXYDMFUVYXBR-UHFFFAOYSA-N 1 0 270.170 3.123 50 30 CGEARO CCc1cccc2c(C(=O)C[n+]3ccc(C)cc3)c[nH]c21 ZINC000007712977 170298500 /nfs/dbraw/zinc/29/85/00/170298500.db2.gz ZNONRQKDZBBSTC-UHFFFAOYSA-O 1 0 279.363 3.209 50 30 CGEARO C[NH2+]CC/N=C(/c1ccccc1)c1ccc(C)cc1C ZINC000252498324 328105779 /nfs/dbraw/zinc/10/57/79/328105779.db2.gz QYLVTULMKIGWJX-ZZEZOPTASA-N 1 0 266.388 3.360 50 30 CGEARO C=CC[C@@H](CC)NC(=O)N1CCC[C@H]([NH+]2CCCC2)CC1 ZINC000341450759 330355767 /nfs/dbraw/zinc/35/57/67/330355767.db2.gz CIBPXGNRNKWBEN-CVEARBPZSA-N 1 0 293.455 3.001 50 30 CGEARO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@H+](C)CC1CC1 ZINC000095357306 620517739 /nfs/dbraw/zinc/51/77/39/620517739.db2.gz FIBULKNVSIAHIV-WQRHYEAKSA-N 1 0 298.430 3.209 50 30 CGEARO C/[NH+]=C(\SC)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000096027844 185067281 /nfs/dbraw/zinc/06/72/81/185067281.db2.gz SZYLUQWKXOTHRM-NXVVXOECSA-N 1 0 288.420 3.091 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1CCCCNc1cnccc1C#N ZINC000094136733 345896134 /nfs/dbraw/zinc/89/61/34/345896134.db2.gz VMSHAQIGSPYTBH-CQSZACIVSA-N 1 0 272.396 3.020 50 30 CGEARO Cc1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 ZINC000001667290 368428754 /nfs/dbraw/zinc/42/87/54/368428754.db2.gz CNLNPLMCCVQJPQ-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CC[N@@H+]1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1 ZINC000002561373 368464762 /nfs/dbraw/zinc/46/47/62/368464762.db2.gz QBUVZVXIRYFENV-KRWDZBQOSA-N 1 0 295.382 3.274 50 30 in-vitro CGEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1ccc(OC)cc1 ZINC000036095252 369007058 /nfs/dbraw/zinc/00/70/58/369007058.db2.gz WMIYBKVOLFZQOK-MRXNPFEDSA-N 1 0 277.408 3.234 50 30 CGEARO N#Cc1ccc(C[NH2+]C[C@@H](O)c2ccc(Cl)cc2)cc1 ZINC000037749059 369105125 /nfs/dbraw/zinc/10/51/25/369105125.db2.gz BWYZRUVKXFBMCF-MRXNPFEDSA-N 1 0 286.762 3.035 50 30 CGEARO C[C@@H]([NH2+]C[C@@](C)(O)c1ccccc1)c1ccc(C#N)cc1 ZINC000052097892 369464794 /nfs/dbraw/zinc/46/47/94/369464794.db2.gz FDXWTFFSNQIAIE-RDTXWAMCSA-N 1 0 280.371 3.117 50 30 CGEARO COc1ccc(C[C@H]2CCC[N@@H+]2CCCC#N)cc1 ZINC000052133423 369465320 /nfs/dbraw/zinc/46/53/20/369465320.db2.gz KLYLFCCHKKBAJP-OAHLLOKOSA-N 1 0 258.365 3.006 50 30 CGEARO C[C@H](CO)C[N@H+](Cc1ccccc1)Cc1cccc(C#N)c1 ZINC000055154806 369512085 /nfs/dbraw/zinc/51/20/85/369512085.db2.gz OMWRTQJNKKSYTH-INIZCTEOSA-N 1 0 294.398 3.189 50 30 CGEARO C[C@H](C1CC1)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000065612796 369685685 /nfs/dbraw/zinc/68/56/85/369685685.db2.gz ZBMVEZYMVXBSFG-GFCCVEGCSA-N 1 0 253.349 3.041 50 30 CGEARO C=CC[N@H+](Cc1cnc(-c2ccco2)nc1)C(C)C ZINC000067805167 369730222 /nfs/dbraw/zinc/73/02/22/369730222.db2.gz HYGAASJNSBDTSC-UHFFFAOYSA-N 1 0 257.337 3.133 50 30 CGEARO C[N@H+](Cc1ccc(C#N)cc1)[C@@H](CCO)c1ccccc1 ZINC000075899171 369920881 /nfs/dbraw/zinc/92/08/81/369920881.db2.gz GYNDDSCMAIJKEU-SFHVURJKSA-N 1 0 280.371 3.114 50 30 CGEARO C=CC[C@@H](C)[C@@H](C)[NH2+]CCc1cn2ccccc2n1 ZINC000095419949 370187029 /nfs/dbraw/zinc/18/70/29/370187029.db2.gz ZSWSATUNAVUCDO-ZIAGYGMSSA-N 1 0 257.381 3.067 50 30 CGEARO CC[C@@H]1CC[N@@H+]1CC(=O)NCCC1=CCCCC1 ZINC000328596299 374369068 /nfs/dbraw/zinc/36/90/68/374369068.db2.gz DMUZJVLGFLTPED-CQSZACIVSA-N 1 0 250.386 3.318 50 30 CGEARO N#C[C@@H]1CCCN(Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150095 376158590 /nfs/dbraw/zinc/15/85/90/376158590.db2.gz XRVSBOWWJPZQAI-AWEZNQCLSA-N 1 0 266.344 3.281 50 30 CGEARO C=CC[C@H](C)[C@H](C)[NH2+]C[C@@](C)(O)c1cccs1 ZINC000222111556 376229423 /nfs/dbraw/zinc/22/94/23/376229423.db2.gz OWEFURCJAVJOBZ-SGMGOOAPSA-N 1 0 253.411 3.146 50 30 CGEARO N#CC1(c2ccccc2)CC[NH+](C2CCSCC2)CC1 ZINC000244882500 376798435 /nfs/dbraw/zinc/79/84/35/376798435.db2.gz XTBZIOVUERIWJM-UHFFFAOYSA-N 1 0 286.444 3.439 50 30 CGEARO C=CCc1ccc(OCCC2CC[NH2+]CC2)c(OC)c1 ZINC000042771232 391986025 /nfs/dbraw/zinc/98/60/25/391986025.db2.gz CDEHMKNWTTXLLP-UHFFFAOYSA-N 1 0 275.392 3.192 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)o1)CC1CC1 ZINC000036098021 391975676 /nfs/dbraw/zinc/97/56/76/391975676.db2.gz NGYWVLSGNNNCHM-OAHLLOKOSA-N 1 0 263.381 3.127 50 30 CGEARO C=CCn1cc(C[N@@H+](CC)[C@H]2CCOC(C)(C)C2)c(C)n1 ZINC000055155030 392097746 /nfs/dbraw/zinc/09/77/46/392097746.db2.gz XFCYIJQUYMHBBR-INIZCTEOSA-N 1 0 291.439 3.157 50 30 CGEARO Cc1ccc([C@@H](C)CC[N@@H+]2CCCn3nc(C#N)cc3C2)o1 ZINC000670443465 543154523 /nfs/dbraw/zinc/15/45/23/543154523.db2.gz TYMAWTLGSAQWMB-ZDUSSCGKSA-N 1 0 298.390 3.056 50 30 CGEARO C[NH+](C)[C@@H](CNc1cccc(F)c1C#N)c1cccs1 ZINC000039978734 174180834 /nfs/dbraw/zinc/18/08/34/174180834.db2.gz VWUAEBCGZYHSQR-AWEZNQCLSA-N 1 0 289.379 3.474 50 30 CGEARO N#Cc1ccc(N2CCC([NH+]3CCCC3)CC2)cc1Cl ZINC000098018547 274923495 /nfs/dbraw/zinc/92/34/95/274923495.db2.gz JLLUXFRVFURZIY-UHFFFAOYSA-N 1 0 289.810 3.276 50 30 CGEARO C[NH+](C)CC#C[C@](O)(c1ccccc1)C1(C)CCCC1 ZINC000067319225 289072067 /nfs/dbraw/zinc/07/20/67/289072067.db2.gz HZWJTGSKPQMHFP-SFHVURJKSA-N 1 0 271.404 3.020 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000005817037 574412604 /nfs/dbraw/zinc/41/26/04/574412604.db2.gz KMPWYEUPVWOPIM-SPLQCWDRSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO C=C(C)C[N@H+]1CCCC[C@@H]1[C@@H](C)NC(=O)OC(C)(C)C ZINC000072313355 345409766 /nfs/dbraw/zinc/40/97/66/345409766.db2.gz MDUMYHBWIYJQRA-ZIAGYGMSSA-N 1 0 282.428 3.330 50 30 CGEARO N#Cc1c2c(sc1/[NH+]=C/N1CCCC1)CCCC2 ZINC000000227182 283082528 /nfs/dbraw/zinc/08/25/28/283082528.db2.gz XAFKWQMMTPJZLS-MHWRWJLKSA-N 1 0 259.378 3.254 50 30 CGEARO C[C@H](C(=O)c1ccccc1)[n+]1cccc(Br)c1 ZINC000001955961 368443198 /nfs/dbraw/zinc/44/31/98/368443198.db2.gz LLEMPEVIOKEVEX-LLVKDONJSA-N 1 0 291.168 3.181 50 30 CGEARO Cc1cc[n+](CC(=O)c2cccc3ccccc32)cc1 ZINC000001667291 368428478 /nfs/dbraw/zinc/42/84/78/368428478.db2.gz MGXJMGDVIBMNNS-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CCOc1ccccc1OCC[NH+]1CCC(C)CC1 ZINC000004841389 368558913 /nfs/dbraw/zinc/55/89/13/368558913.db2.gz XBOWQJQBUWMWGE-UHFFFAOYSA-N 1 0 275.392 3.362 50 30 CGEARO N#Cc1ccc(NC2CC[NH+](Cc3ccccc3)CC2)nc1 ZINC000012804482 368628386 /nfs/dbraw/zinc/62/83/86/368628386.db2.gz MECAPHNLYSTIKL-UHFFFAOYSA-N 1 0 292.386 3.030 50 30 CGEARO CC(C)C[C@@H](C)[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000042582494 369225754 /nfs/dbraw/zinc/22/57/54/369225754.db2.gz SQKJIPBDOOTDQI-CQSZACIVSA-N 1 0 287.407 3.253 50 30 CGEARO N#Cc1ccnc(Oc2cccc(C[NH+]3CCCC3)c2F)c1 ZINC000067539790 369720757 /nfs/dbraw/zinc/72/07/57/369720757.db2.gz SUFGCRDSYRNGQK-UHFFFAOYSA-N 1 0 297.333 3.480 50 30 CGEARO N#Cc1cccc(Oc2cccc(C[NH+]3CCCC3)c2F)n1 ZINC000067641086 369722223 /nfs/dbraw/zinc/72/22/23/369722223.db2.gz IJQLIMFZOBCSNH-UHFFFAOYSA-N 1 0 297.333 3.480 50 30 CGEARO C[N@H+](Cc1ccc(C#N)cc1)C1Cc2ccccc2C1 ZINC000067675938 369724054 /nfs/dbraw/zinc/72/40/54/369724054.db2.gz TXWUBWWWINNREB-UHFFFAOYSA-N 1 0 262.356 3.157 50 30 CGEARO N#Cc1cccc(NC2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000097082112 370222008 /nfs/dbraw/zinc/22/20/08/370222008.db2.gz MASNRJIBPUVIDX-UHFFFAOYSA-N 1 0 292.386 3.030 50 30 CGEARO C=CC[N@H+]1C[C@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000253387419 377688962 /nfs/dbraw/zinc/68/89/62/377688962.db2.gz GCJXHLAUPMDQPQ-SQWLQELKSA-N 1 0 273.376 3.128 50 30 CGEARO COc1ccc(C(=[NH2+])NOC(=O)CC2CCCCC2)cc1 ZINC000004553346 533273945 /nfs/dbraw/zinc/27/39/45/533273945.db2.gz FBQMMTLHBZIAPD-UHFFFAOYSA-N 1 0 290.363 3.039 50 30 CGEARO C=CCOC[C@H](O)C[N@H+](Cc1cc(C)ccc1C)C(C)C ZINC000036103877 391975445 /nfs/dbraw/zinc/97/54/45/391975445.db2.gz SZPNNRDKGWVFSG-GOSISDBHSA-N 1 0 291.435 3.077 50 30 CGEARO C=C(C)C[N@@H+](C)C1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000096455317 392256533 /nfs/dbraw/zinc/25/65/33/392256533.db2.gz LOQRTTADAMTEAN-UHFFFAOYSA-N 1 0 282.428 3.330 50 30 CGEARO C=CC[NH2+]CCOc1cc(C)c(C)cc1Br ZINC000004568353 169984832 /nfs/dbraw/zinc/98/48/32/169984832.db2.gz YKLUQMTZGUNBBF-UHFFFAOYSA-N 1 0 284.197 3.220 50 30 CGEARO CC(C)[C@](O)(C#CC[NH+]1CCCCC1)c1ccccc1 ZINC000004859623 170031964 /nfs/dbraw/zinc/03/19/64/170031964.db2.gz ZQZCEFRXCKAXHR-GOSISDBHSA-N 1 0 271.404 3.020 50 30 CGEARO Cc1cc[n+](CC(=O)c2cccs2)c2ccccc12 ZINC000005793398 170140809 /nfs/dbraw/zinc/14/08/09/170140809.db2.gz HODXOAMJXFNRBY-UHFFFAOYSA-N 1 0 268.361 3.380 50 30 CGEARO N#Cc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1 ZINC000020122480 171002502 /nfs/dbraw/zinc/00/25/02/171002502.db2.gz HFSFNFQQTRSVCP-UHFFFAOYSA-N 1 0 275.355 3.372 50 30 CGEARO Cc1c[n+]2ccc(C)cc2n1CC(=O)c1ccc(C)cc1 ZINC000022018602 171349815 /nfs/dbraw/zinc/34/98/15/171349815.db2.gz DCENKOXZEPQPTH-UHFFFAOYSA-N 1 0 279.363 3.035 50 30 CGEARO C=CCN1CCC([NH2+][C@H]2CCCc3sccc32)CC1 ZINC000096477249 275427464 /nfs/dbraw/zinc/42/74/64/275427464.db2.gz KHTNPHYAWNMNFV-HNNXBMFYSA-N 1 0 276.449 3.366 50 30 CGEARO CCCCc1ccc(/C(C=[N+](C)C)=C/N(C)C)cc1 ZINC000018143586 275985985 /nfs/dbraw/zinc/98/59/85/275985985.db2.gz SWFCQDDEBKMINU-UHFFFAOYSA-N 1 0 259.417 3.275 50 30 CGEARO C[NH+](C)C(C)(C)C#C[C@](O)(c1ccccc1)C1CCCC1 ZINC000022343015 276750230 /nfs/dbraw/zinc/75/02/30/276750230.db2.gz LQUVSFZSBFRQCJ-IBGZPJMESA-N 1 0 285.431 3.408 50 30 CGEARO CC[C@H]1CCCC[N@@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000058874230 288195834 /nfs/dbraw/zinc/19/58/34/288195834.db2.gz HRAXSKGAAYNHDO-INIZCTEOSA-N 1 0 299.418 3.198 50 30 CGEARO C[C@@H]1CC[C@H](COC(=O)C[N+]2(C)CCCCC2)[C@@H](C)C1 ZINC000012556040 524680799 /nfs/dbraw/zinc/68/07/99/524680799.db2.gz DPGGKDIWMDCOAY-OWCLPIDISA-N 1 0 282.448 3.232 50 30 CGEARO Cc1ccc(C(=[NH2+])NOC(=O)CCCc2ccccc2)cc1 ZINC000004318727 525943110 /nfs/dbraw/zinc/94/31/10/525943110.db2.gz GLPRBOXOLNQCGC-UHFFFAOYSA-N 1 0 296.370 3.181 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H](O)[C@@H]2c1ccnc2ccccc21 ZINC000257355072 567931118 /nfs/dbraw/zinc/93/11/18/567931118.db2.gz KZAMUBNBIUGDCN-CFGMGRTJSA-N 1 0 294.398 3.165 50 30 CGEARO CC(C)(C(=O)c1ccccc1)[N+](=O)Cc1ccc(F)cc1 ZINC000100073143 618472550 /nfs/dbraw/zinc/47/25/50/618472550.db2.gz HKVBUWOIHYLFFZ-XDHOZWIPSA-N 1 0 285.318 3.416 50 30 CGEARO C=CCCC(=O)N[C@H]1CCC[N@H+](CC2CCCCC2)C1 ZINC000012706726 640937192 /nfs/dbraw/zinc/93/71/92/640937192.db2.gz SQAXJNDAQBEJQZ-INIZCTEOSA-N 1 0 278.440 3.114 50 30 CGEARO N#Cc1cccc(-c2csc(C3([NH3+])CCCC3)n2)c1 ZINC000070092487 798914003 /nfs/dbraw/zinc/91/40/03/798914003.db2.gz WHWPDAHKCUSXLC-UHFFFAOYSA-N 1 0 269.373 3.410 50 30 CGEARO CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)[NH2+]1 ZINC000000251124 368325253 /nfs/dbraw/zinc/32/52/53/368325253.db2.gz SVBMAHMMDMHKGK-UHFFFAOYSA-N 1 0 274.364 3.140 50 30 CGEARO COc1ccccc1OCC#CC[NH2+][C@H]1CCCC[C@H]1C ZINC000002863029 368483063 /nfs/dbraw/zinc/48/30/63/368483063.db2.gz GQJJMHDHRPEJFQ-CVEARBPZSA-N 1 0 287.403 3.246 50 30 CGEARO Cc1c(C[NH2+][C@H](C)c2ccc(F)cc2)cc(C#N)n1C ZINC000014170032 368675097 /nfs/dbraw/zinc/67/50/97/368675097.db2.gz VTKXMENZTURYSS-LLVKDONJSA-N 1 0 271.339 3.195 50 30 CGEARO COc1ccc(C[N@H+](C)Cc2ccc(C#N)cc2)cc1F ZINC000014109061 368675791 /nfs/dbraw/zinc/67/57/91/368675791.db2.gz HNZCIDRQRWHLFI-UHFFFAOYSA-N 1 0 284.334 3.338 50 30 CGEARO CN(C)c1ccc(/C=[NH+]/C[C@@H]2COc3ccccc3O2)cc1 ZINC000018069001 368737399 /nfs/dbraw/zinc/73/73/99/368737399.db2.gz BBUGRZJWRBZPMS-YDDPGSGASA-N 1 0 296.370 3.012 50 30 CGEARO C=CC[N@H+](Cc1ccc(F)cc1)Cc1nc(C)ccc1O ZINC000055182794 369512255 /nfs/dbraw/zinc/51/22/55/369512255.db2.gz MWFGIMIMVRKZGW-UHFFFAOYSA-N 1 0 286.350 3.423 50 30 CGEARO N#CCCCC[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000057598206 369541991 /nfs/dbraw/zinc/54/19/91/369541991.db2.gz NCCFGPPIFAAMOO-HNNXBMFYSA-N 1 0 286.375 3.289 50 30 CGEARO CCn1cc(C2CC[NH+](Cc3cccc(C#N)c3)CC2)cn1 ZINC000065467227 369678002 /nfs/dbraw/zinc/67/80/02/369678002.db2.gz UZWUJJWVDKYDHK-UHFFFAOYSA-N 1 0 294.402 3.154 50 30 CGEARO C[NH+]1CCC(Nc2cc(C#N)ccc2C(F)(F)F)CC1 ZINC000097096730 370224487 /nfs/dbraw/zinc/22/44/87/370224487.db2.gz HQSKJFPXBFYNOW-UHFFFAOYSA-N 1 0 283.297 3.083 50 30 CGEARO CCn1cc(C2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000097203400 370232663 /nfs/dbraw/zinc/23/26/63/370232663.db2.gz ZEBSCDPBYBPWIM-UHFFFAOYSA-N 1 0 294.402 3.154 50 30 CGEARO COc1c(N)cc[nH+]c1-c1ccc(C(C)(C)C#N)cc1 ZINC000216303037 376160657 /nfs/dbraw/zinc/16/06/57/376160657.db2.gz HITIRSVIBLUGAJ-UHFFFAOYSA-N 1 0 267.332 3.141 50 30 CGEARO CC[N@@H+]1CCC[C@H](CNc2nc(C(C)C)ccc2C#N)C1 ZINC000670437030 543154685 /nfs/dbraw/zinc/15/46/85/543154685.db2.gz GSYLSDRUWSTXNY-CQSZACIVSA-N 1 0 286.423 3.220 50 30 CGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccccc1 ZINC000004834227 170026631 /nfs/dbraw/zinc/02/66/31/170026631.db2.gz QDJRJSORKGHPFT-UHFFFAOYSA-N 1 0 288.734 3.012 50 30 CGEARO C[n+]1cccc(C(=O)/C=C/c2ccccc2Cl)c1 ZINC000025665346 171463654 /nfs/dbraw/zinc/46/36/54/171463654.db2.gz XVZWKARZVPKWFH-CMDGGOBGSA-N 1 0 258.728 3.061 50 30 CGEARO N#Cc1cccc(C[N@H+](Cc2ccco2)C2CC2)c1 ZINC000045004737 175287853 /nfs/dbraw/zinc/28/78/53/175287853.db2.gz FYBGSPOSUWQVRI-UHFFFAOYSA-N 1 0 252.317 3.316 50 30 CGEARO CCn1cc(C[N@@H+]2CCC[C@@H](CCCOC)C2)cc1C#N ZINC000077285676 177248845 /nfs/dbraw/zinc/24/88/45/177248845.db2.gz XBSPFHGBCZBPHI-HNNXBMFYSA-N 1 0 289.423 3.018 50 30 CGEARO CCCNC(=[NH2+])SCc1cccc2cccnc21 ZINC000054359786 521659010 /nfs/dbraw/zinc/65/90/10/521659010.db2.gz ONLLIHKSTDBTRN-UHFFFAOYSA-N 1 0 259.378 3.193 50 30 CGEARO C=CCc1cc(C[NH+]2CCCC2)cc(OCC)c1OC ZINC000823358223 800467010 /nfs/dbraw/zinc/46/70/10/800467010.db2.gz IUYYJSWTAQGXAS-UHFFFAOYSA-N 1 0 275.392 3.418 50 30 CGEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCCC2)cn1 ZINC000097742836 230386806 /nfs/dbraw/zinc/38/68/06/230386806.db2.gz XREYEAXUVVWAJJ-UHFFFAOYSA-N 1 0 263.344 3.216 50 30 CGEARO CO[C@@H](C[NH2+][C@@H](C)c1cccc(C#N)c1)C1CCCC1 ZINC000595095955 347282473 /nfs/dbraw/zinc/28/24/73/347282473.db2.gz UJURXVGRIMSJHQ-GUYCJALGSA-N 1 0 272.392 3.414 50 30 CGEARO CC(C)(C(=O)c1ccccc1)[N+](=O)Cc1ccc(F)cc1 ZINC000002865186 368482369 /nfs/dbraw/zinc/48/23/69/368482369.db2.gz HKVBUWOIHYLFFZ-UNOMPAQXSA-N 1 0 285.318 3.416 50 30 CGEARO CCCCC[C@@H]1C[C@@H](CC#CC[NH+](CC)CC)C(=O)O1 ZINC000004025951 368527343 /nfs/dbraw/zinc/52/73/43/368527343.db2.gz FYWHTUXWLBHVDP-HZPDHXFCSA-N 1 0 279.424 3.234 50 30 biogenic CGEARO C=CC[NH2+]CCOc1ccc(Cc2ccccc2)cc1 ZINC000004868641 368558589 /nfs/dbraw/zinc/55/85/89/368558589.db2.gz DUYJCMOCNRNIHU-UHFFFAOYSA-N 1 0 267.372 3.432 50 30 CGEARO C#Cc1ccc(C[N@@H+](C)[C@H](C)Cc2cc(C)ccn2)cc1 ZINC000055054579 369509535 /nfs/dbraw/zinc/50/95/35/369509535.db2.gz XHLYEZZQZIIKOU-MRXNPFEDSA-N 1 0 278.399 3.434 50 30 CGEARO Cc1cnn(C[C@@H]2CCCC[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000069663389 369766964 /nfs/dbraw/zinc/76/69/64/369766964.db2.gz UPPNKYBLHJBFMJ-SFHVURJKSA-N 1 0 294.402 3.118 50 30 CGEARO C=CC[C@@H](C)[C@H](C)[NH2+]CCc1cn2ccccc2n1 ZINC000095419951 370187132 /nfs/dbraw/zinc/18/71/32/370187132.db2.gz ZSWSATUNAVUCDO-KGLIPLIRSA-N 1 0 257.381 3.067 50 30 CGEARO Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1[N+]#N ZINC000409415821 380029981 /nfs/dbraw/zinc/02/99/81/380029981.db2.gz QIVQGIPJQWJCKO-UHFFFAOYSA-N 1 0 271.707 3.021 50 30 CGEARO C=CCn1cc(C[NH2+][C@H](C)CCc2ccco2)c(C)n1 ZINC000055134207 392097602 /nfs/dbraw/zinc/09/76/02/392097602.db2.gz ORLQKKCWJPYZEC-CYBMUJFWSA-N 1 0 273.380 3.081 50 30 CGEARO N#Cc1cccnc1N1CCC[C@H](C[NH+]2CCCCCC2)C1 ZINC000069538431 134943069 /nfs/dbraw/zinc/94/30/69/134943069.db2.gz TZZSCSZMOKWKFA-MRXNPFEDSA-N 1 0 298.434 3.046 50 30 CGEARO CCn1cc(C[N@@H+]2CC[C@H](Oc3ccccc3)C2)cc1C#N ZINC000670441085 543154365 /nfs/dbraw/zinc/15/43/65/543154365.db2.gz MYBZMNCSSDZORC-SFHVURJKSA-N 1 0 295.386 3.033 50 30 CGEARO CC[NH+]1CCC(N=Nc2ccc(Cl)cc2)CC1 ZINC000004933841 170042251 /nfs/dbraw/zinc/04/22/51/170042251.db2.gz PNIIAYKKYFPJLF-UHFFFAOYSA-N 1 0 251.761 3.224 50 30 CGEARO COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)c(F)c1 ZINC000005916256 170154929 /nfs/dbraw/zinc/15/49/29/170154929.db2.gz OLLZSLVNELSRBB-UHFFFAOYSA-N 1 0 296.321 3.158 50 30 CGEARO N#Cc1ccc(CSC(=[NH2+])Nc2ccccc2)cc1 ZINC000007664742 170296679 /nfs/dbraw/zinc/29/66/79/170296679.db2.gz BKXOHDBUSMXTFF-UHFFFAOYSA-N 1 0 267.357 3.438 50 30 CGEARO N#Cc1cccc(C[N@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000040460426 174269841 /nfs/dbraw/zinc/26/98/41/174269841.db2.gz WVLVYQZNLHIBFQ-ZDUSSCGKSA-N 1 0 268.282 3.333 50 30 CGEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000040460427 174269928 /nfs/dbraw/zinc/26/99/28/174269928.db2.gz WVLVYQZNLHIBFQ-CYBMUJFWSA-N 1 0 268.282 3.333 50 30 CGEARO C[NH+](Cc1ccc(C#N)cc1)Cc1ccc(C#N)cc1 ZINC000040511287 174304734 /nfs/dbraw/zinc/30/47/34/174304734.db2.gz NTLWLLYOJHLUJU-UHFFFAOYSA-N 1 0 261.328 3.062 50 30 CGEARO C=CCOc1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@H]23)cc1 ZINC000043737495 175104861 /nfs/dbraw/zinc/10/48/61/175104861.db2.gz IZIPJUDDGSBLQV-FGTMMUONSA-N 1 0 287.403 3.207 50 30 biogenic CGEARO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000071876652 176285792 /nfs/dbraw/zinc/28/57/92/176285792.db2.gz PFKMGBXUSGFUJY-QGZVFWFLSA-N 1 0 294.402 3.246 50 30 CGEARO Cc1cc(C)[n+]2nc(-c3ccccc3)sc2c1C#N ZINC000000495660 280379675 /nfs/dbraw/zinc/37/96/75/280379675.db2.gz RDCXKJSKQKIDEV-UHFFFAOYSA-N 1 0 266.349 3.037 50 30 CGEARO C[NH+](C)/C=C\C=C\C(=O)C1C2CC3CC(C2)CC1C3 ZINC000019336492 281897753 /nfs/dbraw/zinc/89/77/53/281897753.db2.gz MZSBLFBMITZSOA-UZNMPDEFSA-N 1 0 259.393 3.259 50 30 CGEARO C[NH+](C)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 ZINC000002270270 282054924 /nfs/dbraw/zinc/05/49/24/282054924.db2.gz DMUABBMMFBSKOI-IBGZPJMESA-N 1 0 285.431 3.410 50 30 CGEARO C#Cc1cccc(C[NH2+]Cc2cn(C(C)C)nc2C)c1 ZINC000585086727 799676475 /nfs/dbraw/zinc/67/64/75/799676475.db2.gz MTJMSKYPZHODDC-UHFFFAOYSA-N 1 0 267.376 3.044 50 30 CGEARO CC(C)[C@H]1C=CC[N@@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000820723307 800455128 /nfs/dbraw/zinc/45/51/28/800455128.db2.gz OCVWBKFRCINIHO-MRXNPFEDSA-N 1 0 289.444 3.267 50 30 CGEARO C=CC[C@@H]1C=CC[C@@H](CC=C)N1Cc1noc(C)n1 ZINC001529199025 938071632 /nfs/dbraw/zinc/07/16/32/938071632.db2.gz TWCQPGGZNHCGBN-ZIAGYGMSSA-N 1 0 259.353 3.029 50 30 CGEARO C=C(C)C[NH+]1CCC(C(=O)c2ccc(OC)cc2)CC1 ZINC000054886776 345140627 /nfs/dbraw/zinc/14/06/27/345140627.db2.gz DIFOSLDXWAGICA-UHFFFAOYSA-N 1 0 273.376 3.166 50 30 CGEARO C[NH+]=C(NCc1ccccc1)N[C@@H](C)c1ccccc1 ZINC000072271845 345407943 /nfs/dbraw/zinc/40/79/43/345407943.db2.gz IHBXLRPTZNCFSW-AWEZNQCLSA-N 1 0 267.376 3.113 50 30 CGEARO C[NH+]=C(NCCc1cccs1)N[C@@H](C)c1ccccc1 ZINC000072271853 345408360 /nfs/dbraw/zinc/40/83/60/345408360.db2.gz MKSZAKCWCUXWDC-ZDUSSCGKSA-N 1 0 287.432 3.217 50 30 CGEARO CC(C)(C(=O)c1cccs1)[N+](=O)Cc1ccccc1 ZINC000002371868 368453528 /nfs/dbraw/zinc/45/35/28/368453528.db2.gz JQNQGSGHNLPRKU-WJDWOHSUSA-N 1 0 273.357 3.339 50 30 CGEARO N#Cc1ccccc1OCCCC[NH+]1CCCCC1 ZINC000004869338 368558932 /nfs/dbraw/zinc/55/89/32/368558932.db2.gz SQOAIGGUZCQVSM-UHFFFAOYSA-N 1 0 258.365 3.203 50 30 CGEARO C=CC[NH2+]Cc1ccc(OCC)c(Br)c1 ZINC000010475002 368583479 /nfs/dbraw/zinc/58/34/79/368583479.db2.gz FLBCSVRSVTZIBP-UHFFFAOYSA-N 1 0 270.170 3.123 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC)c1OC ZINC000016662815 368719963 /nfs/dbraw/zinc/71/99/63/368719963.db2.gz GUFHWOZXNBMBCX-UHFFFAOYSA-N 1 0 279.380 3.110 50 30 CGEARO COc1ccc(C[NH2+][C@H](C)c2ccc(C#N)cc2)cc1 ZINC000019909029 368780089 /nfs/dbraw/zinc/78/00/89/368780089.db2.gz LTMKOSXFDWZITJ-CYBMUJFWSA-N 1 0 266.344 3.418 50 30 CGEARO C=CCNc1nc(Nc2cc[nH+]cc2)nc2ccccc21 ZINC000041150707 369177746 /nfs/dbraw/zinc/17/77/46/369177746.db2.gz MFXCTLZSNGUCLY-UHFFFAOYSA-N 1 0 277.331 3.366 50 30 CGEARO N#Cc1cccc(C[N@@H+]2CCC[C@H]2c2ccc[nH]2)c1 ZINC000044966201 369271742 /nfs/dbraw/zinc/27/17/42/369271742.db2.gz PGWUUCBDZYGBRL-INIZCTEOSA-N 1 0 251.333 3.223 50 30 CGEARO C[C@H]([NH2+]C[C@](C)(O)c1ccccc1)c1ccc(C#N)cc1 ZINC000052097889 369464739 /nfs/dbraw/zinc/46/47/39/369464739.db2.gz FDXWTFFSNQIAIE-KSSFIOAISA-N 1 0 280.371 3.117 50 30 CGEARO C#Cc1ccc(C[N@@H+](C)[C@@H](C)Cc2cc(C)ccn2)cc1 ZINC000055054582 369508828 /nfs/dbraw/zinc/50/88/28/369508828.db2.gz XHLYEZZQZIIKOU-INIZCTEOSA-N 1 0 278.399 3.434 50 30 CGEARO ON=C1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1cccs1 ZINC000063598821 369647705 /nfs/dbraw/zinc/64/77/05/369647705.db2.gz OBRHJDZLTXFFOD-TXEJJXNPSA-N 1 0 250.367 3.095 50 30 CGEARO C[NH+](C)Cc1ccc(NCc2ccc(C#N)cc2)cc1F ZINC000095429339 370191118 /nfs/dbraw/zinc/19/11/18/370191118.db2.gz UFDXWEMQLKXHDN-UHFFFAOYSA-N 1 0 283.350 3.371 50 30 CGEARO Cc1c(C[NH2+][C@H]2CCCC[C@@H]2C(F)(F)F)cc(C#N)n1C ZINC000131727756 371127002 /nfs/dbraw/zinc/12/70/02/371127002.db2.gz DQNACVVCOVSMNT-KBPBESRZSA-N 1 0 299.340 3.416 50 30 CGEARO CCC[N@H+](CC)C[C@@H](C)NC(=O)CN(C)c1ccccc1 ZINC000328594180 374368291 /nfs/dbraw/zinc/36/82/91/374368291.db2.gz XBUZYVYLCXQIKH-OAHLLOKOSA-N 1 0 291.439 3.200 50 30 CGEARO C=CC(=O)NC[C@@H](Cc1ccccc1)[NH+](CC)CC ZINC000328596831 374369025 /nfs/dbraw/zinc/36/90/25/374369025.db2.gz ANSSKQSTHXWNNZ-OAHLLOKOSA-N 1 0 260.381 3.082 50 30 CGEARO Cc1[nH+]c2cc(NCc3cc(C#N)n(C)c3C)ccc2n1C ZINC000095429311 541991345 /nfs/dbraw/zinc/99/13/45/541991345.db2.gz URZARUBOMVEUAC-UHFFFAOYSA-N 1 0 293.374 3.012 50 30 CGEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCc3nc[nH]c3C2)CC1 ZINC000097766611 541995621 /nfs/dbraw/zinc/99/56/21/541995621.db2.gz LQXINOCMRPFFSE-CQSZACIVSA-N 1 0 257.381 3.070 50 30 CGEARO C[N@@+]1(CC(=O)c2ccccc2)CCc2ccccc2C1 ZINC000253589483 256892673 /nfs/dbraw/zinc/89/26/73/256892673.db2.gz JBIYBTTWLKQMFZ-LJQANCHMSA-N 1 0 266.364 3.072 50 30 CGEARO CCCCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1 ZINC000001901823 169762766 /nfs/dbraw/zinc/76/27/66/169762766.db2.gz FTTMNYPHBVDSQL-UHFFFAOYSA-N 1 0 287.427 3.497 50 30 CGEARO C=C(C)C[N@H+](CC)C[C@@H](O)c1ccc(Cl)cc1 ZINC000040050362 174185192 /nfs/dbraw/zinc/18/51/92/174185192.db2.gz NIHNHQKQMBVIAK-CQSZACIVSA-N 1 0 253.773 3.271 50 30 CGEARO C=C(C)C[N@H+](CC)C[C@H](O)COc1c(C)ccc(C)c1C ZINC000071797362 176265007 /nfs/dbraw/zinc/26/50/07/176265007.db2.gz KQBUIIIIIMSRCK-KRWDZBQOSA-N 1 0 291.435 3.250 50 30 CGEARO C=C(C)C[N@H+](CC)C[C@@H](O)COc1c(C)ccc(C)c1C ZINC000071797363 176265143 /nfs/dbraw/zinc/26/51/43/176265143.db2.gz KQBUIIIIIMSRCK-QGZVFWFLSA-N 1 0 291.435 3.250 50 30 CGEARO N#Cc1cccnc1NC1CC[NH+](CC2CCCC2)CC1 ZINC000071842024 176275146 /nfs/dbraw/zinc/27/51/46/176275146.db2.gz MPLYJZXVVVREEM-UHFFFAOYSA-N 1 0 284.407 3.020 50 30 CGEARO C=C(C)C[NH+]1CCC(Nc2cccc(OC)c2)CC1 ZINC000071893675 176291775 /nfs/dbraw/zinc/29/17/75/176291775.db2.gz YFHWUOTVYANPBH-UHFFFAOYSA-N 1 0 260.381 3.148 50 30 CGEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072287940 176360311 /nfs/dbraw/zinc/36/03/11/176360311.db2.gz QTQUOGAHRNMEIH-CJNGLKHVSA-N 1 0 280.375 3.222 50 30 CGEARO CCCCCCCCCC[n+]1cccc(C(N)=O)c1 ZINC000001726075 520025190 /nfs/dbraw/zinc/02/51/90/520025190.db2.gz IXVXQYIYGYKLNL-UHFFFAOYSA-O 1 0 263.405 3.214 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000003881680 571684159 /nfs/dbraw/zinc/68/41/59/571684159.db2.gz KMPWYEUPVWOPIM-QAMTZSDWSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO C=CCOc1ccc(Cl)cc1C[N@H+]1CCC[C@H](O)CC1 ZINC000820494545 800454518 /nfs/dbraw/zinc/45/45/18/800454518.db2.gz NDXNPJNFKNIFJJ-HNNXBMFYSA-N 1 0 295.810 3.252 50 30 CGEARO C=CC[N@H+](CCCn1ccnc1)Cc1ccsc1 ZINC001506404273 937989620 /nfs/dbraw/zinc/98/96/20/937989620.db2.gz GSSZEJMSJLBPIY-UHFFFAOYSA-N 1 0 261.394 3.023 50 30 CGEARO C=CC[C@H](C)[C@H](C)[NH2+]Cc1ccc(-n2ccnc2C)nc1 ZINC000095967375 185046928 /nfs/dbraw/zinc/04/69/28/185046928.db2.gz AGJXUEDOJOXLFZ-KBPBESRZSA-N 1 0 284.407 3.266 50 30 CGEARO CC1=C2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC1=O ZINC000038340152 344955353 /nfs/dbraw/zinc/95/53/53/344955353.db2.gz RSYVNHWRVIQHLV-HNNXBMFYSA-N 1 0 255.361 3.188 50 30 CGEARO C=CCOC[C@H](O)C[N@H+](Cc1cccc(C)c1)[C@@H](C)CC ZINC000169678438 346192902 /nfs/dbraw/zinc/19/29/02/346192902.db2.gz IFWOUGAPZXKLJB-FUHWJXTLSA-N 1 0 291.435 3.159 50 30 CGEARO CC(=NNC(N)=[NH2+])c1ccc2c(c1)Nc1ccccc1S2 ZINC000606443289 348182972 /nfs/dbraw/zinc/18/29/72/348182972.db2.gz FPFZZKZQEYSPLC-UHFFFAOYSA-N 1 0 297.387 3.102 50 30 CGEARO C=C(C)[C@H]1CC=C(C[N@@H+](C)C2CCN(C)CC2)CC1 ZINC000006667519 368568886 /nfs/dbraw/zinc/56/88/86/368568886.db2.gz DYWGCMXMWDNRNI-INIZCTEOSA-N 1 0 262.441 3.315 50 30 CGEARO C=CC[C@@H]1Cc2c(cccc2[N+](=O)[O-])[C@@H](CC=C)[NH2+]1 ZINC000019905384 368778949 /nfs/dbraw/zinc/77/89/49/368778949.db2.gz CBQMAJLPPKKVSK-BXUZGUMPSA-N 1 0 258.321 3.302 50 30 CGEARO COCC[N@H+](Cc1ccccc1)Cc1ccc(C#N)cc1 ZINC000042977185 369239066 /nfs/dbraw/zinc/23/90/66/369239066.db2.gz JNQWQSLSUOEGDM-UHFFFAOYSA-N 1 0 280.371 3.207 50 30 CGEARO CCOc1cc(C[N@H+](C)CCCC#N)ccc1OC(F)F ZINC000045944076 369287361 /nfs/dbraw/zinc/28/73/61/369287361.db2.gz ORTOOCKUDVOCQM-UHFFFAOYSA-N 1 0 298.333 3.422 50 30 CGEARO C=CC[NH+]1CCC(C(=O)c2cc(F)ccc2F)CC1 ZINC000061079094 369595193 /nfs/dbraw/zinc/59/51/93/369595193.db2.gz CFAPYJAFZCJALY-UHFFFAOYSA-N 1 0 265.303 3.046 50 30 CGEARO C[NH+](C)CCc1ccc(NCc2ccc(C#N)cc2)cc1 ZINC000095428875 370190994 /nfs/dbraw/zinc/19/09/94/370190994.db2.gz CDAXYLQJMYUAML-UHFFFAOYSA-N 1 0 279.387 3.274 50 30 CGEARO Cc1cccc(CNC2=[NH+]CCNC23CCCCCC3)c1 ZINC000046153319 541874065 /nfs/dbraw/zinc/87/40/65/541874065.db2.gz WLJUASQZNXMCMO-UHFFFAOYSA-N 1 0 285.435 3.179 50 30 CGEARO Cc1[nH]c2ccccc2c1CCNC(=O)[C@@H]1C[N@@H+](C)C[C@H]1C ZINC000328594817 374369155 /nfs/dbraw/zinc/36/91/55/374369155.db2.gz CCNOAHKPOREEHA-MLGOLLRUSA-N 1 0 299.418 3.173 50 30 CGEARO O=C(C[n+]1csc2ccccc21)c1ccc(F)cc1 ZINC000005904094 170153074 /nfs/dbraw/zinc/15/30/74/170153074.db2.gz VPNUQPAWTYLDBY-UHFFFAOYSA-N 1 0 272.324 3.211 50 30 CGEARO N#Cc1ccccc1NC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000006587999 170216748 /nfs/dbraw/zinc/21/67/48/170216748.db2.gz HIAUFHSJARSAHS-GOEBONIOSA-N 1 0 297.402 3.009 50 30 CGEARO C=CCOc1ccc2ccccc2c1C[NH2+][C@@H](CC)CO ZINC000008723263 170349673 /nfs/dbraw/zinc/34/96/73/170349673.db2.gz HVDCCUZHOOWTQT-HNNXBMFYSA-N 1 0 285.387 3.265 50 30 CGEARO COc1ccc([C@H](C)[NH2+]Cc2ccc(C#N)cc2)c(OC)c1 ZINC000042790537 174879959 /nfs/dbraw/zinc/87/99/59/174879959.db2.gz UBIGPTNLNRTBNB-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO C[NH+]=C(NCCCCSC)N[C@@H](C)c1ccccc1 ZINC000088989089 620214778 /nfs/dbraw/zinc/21/47/78/620214778.db2.gz FPMBGKYEOJIODL-ZDUSSCGKSA-N 1 0 279.453 3.056 50 30 CGEARO CC(c1cccs1)[N+](=O)[C@H](C)C(=NO)c1ccccc1 ZINC000885977595 637340122 /nfs/dbraw/zinc/34/01/22/637340122.db2.gz FWHATFQLFJSAGY-SXYFPREKSA-N 1 0 288.372 3.334 50 30 CGEARO N#CC1(c2nc(-c3ccc4c[nH+]cn4c3)no2)CCCCC1 ZINC000585120390 799678061 /nfs/dbraw/zinc/67/80/61/799678061.db2.gz KRVFRMYSDLGZFA-UHFFFAOYSA-N 1 0 293.330 3.110 50 30 CGEARO C=CC[N@@H+](Cc1ccccc1OC)C[C@@H]1CCCOC1 ZINC001529126619 938071172 /nfs/dbraw/zinc/07/11/72/938071172.db2.gz KDRRAMQADJVWDA-HNNXBMFYSA-N 1 0 275.392 3.110 50 30 CGEARO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2n1C ZINC000095966280 185045187 /nfs/dbraw/zinc/04/51/87/185045187.db2.gz BIQWFHOJLHJSAJ-RHSMWYFYSA-N 1 0 299.418 3.037 50 30 CGEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@H](n2cnc3ccccc32)C1 ZINC000095966202 185045199 /nfs/dbraw/zinc/04/51/99/185045199.db2.gz SBBYKYMUZVXOCF-HOTGVXAUSA-N 1 0 299.418 3.000 50 30 CGEARO C=CC[C@@H](C)[C@H](C)[NH2+]Cc1ccc(-n2ccnc2C)nc1 ZINC000095967377 185046801 /nfs/dbraw/zinc/04/68/01/185046801.db2.gz AGJXUEDOJOXLFZ-KGLIPLIRSA-N 1 0 284.407 3.266 50 30 CGEARO N#Cc1ccccc1C(=O)c1ccc(C[NH+]2CCCC2)cc1 ZINC000002514551 368458584 /nfs/dbraw/zinc/45/85/84/368458584.db2.gz KWYGGQMGYABEIV-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(C)cc2)c1 ZINC000002566588 368464753 /nfs/dbraw/zinc/46/47/53/368464753.db2.gz OTZNPZQWFXAGBB-UHFFFAOYSA-N 1 0 292.358 3.327 50 30 CGEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccccc1 ZINC000003136982 368492920 /nfs/dbraw/zinc/49/29/20/368492920.db2.gz GJDJYEZMZFGSTP-UHFFFAOYSA-N 1 0 288.370 3.448 50 30 CGEARO CC(C)(C)c1cc[n+](CC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004542505 368550416 /nfs/dbraw/zinc/55/04/16/368550416.db2.gz OHVJETBSKSLQHP-UHFFFAOYSA-N 1 0 299.350 3.063 50 30 CGEARO N#Cc1ccc(C[NH2+]C[C@H]2CCN(c3ccccc3)C2)cc1 ZINC000048711597 369368471 /nfs/dbraw/zinc/36/84/71/369368471.db2.gz FKENOYDMMWSJDS-GOSISDBHSA-N 1 0 291.398 3.174 50 30 CGEARO C=C(C)CC[C@@H](C)[NH2+]CC(=O)Nc1ccccc1C ZINC000065420914 369676130 /nfs/dbraw/zinc/67/61/30/369676130.db2.gz QESFTMWFFHAJII-CQSZACIVSA-N 1 0 260.381 3.268 50 30 CGEARO C=CC[N@H+](Cc1ccc(N2CCC[C@H]2C)nc1)C(C)C ZINC000089929871 370050383 /nfs/dbraw/zinc/05/03/83/370050383.db2.gz CTPOFYMNZDQHPZ-OAHLLOKOSA-N 1 0 273.424 3.467 50 30 CGEARO COC(=O)c1scc(-c2ccccc2)c1/[NH+]=C/N(C)C ZINC000100025589 370270420 /nfs/dbraw/zinc/27/04/20/370270420.db2.gz FJAKUCCQOJGVQZ-MHWRWJLKSA-N 1 0 288.372 3.423 50 30 CGEARO COCCC[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000214989535 376144821 /nfs/dbraw/zinc/14/48/21/376144821.db2.gz CVJZGQHMIOCKHJ-HNNXBMFYSA-N 1 0 272.392 3.197 50 30 CGEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229710650 376469488 /nfs/dbraw/zinc/46/94/88/376469488.db2.gz QTQUOGAHRNMEIH-XJKSGUPXSA-N 1 0 280.375 3.222 50 30 CGEARO O[C@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@@H]2CCC[C@H]21 ZINC000239432876 376774145 /nfs/dbraw/zinc/77/41/45/376774145.db2.gz WTAZDFHOPHONGU-DFQSSKMNSA-N 1 0 295.426 3.261 50 30 CGEARO N#CCCCC[N@@H+](CCCO)[C@H]1CCc2ccccc21 ZINC000071907416 392192955 /nfs/dbraw/zinc/19/29/55/392192955.db2.gz UBNQJGHGNYQXSO-KRWDZBQOSA-N 1 0 272.392 3.052 50 30 CGEARO N#Cc1ccsc1NC(=O)CC[NH+]1CCCCCCC1 ZINC000009512101 170379677 /nfs/dbraw/zinc/37/96/77/170379677.db2.gz MQMBYFYUWUJFGS-UHFFFAOYSA-N 1 0 291.420 3.214 50 30 CGEARO CN(C)[C@@H](C[NH2+]Cc1cccc(C#N)c1)c1ccsc1 ZINC000045822224 175384579 /nfs/dbraw/zinc/38/45/79/175384579.db2.gz ZJXHZEVYZOELDO-INIZCTEOSA-N 1 0 285.416 3.012 50 30 CGEARO COc1ccc(OC)c([C@H](C)[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000052712201 524905674 /nfs/dbraw/zinc/90/56/74/524905674.db2.gz IWHOHDXGLXYAFY-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO COc1ccc(OCC[N@H+](C)Cc2ccc(C#N)cc2)cc1 ZINC000048374804 524950343 /nfs/dbraw/zinc/95/03/43/524950343.db2.gz UMWJSYJUDYOLFI-UHFFFAOYSA-N 1 0 296.370 3.078 50 30 CGEARO NC(=[NH2+])N=NC(C=Cc1ccccc1)=CCc1ccccc1 ZINC000022340251 618134161 /nfs/dbraw/zinc/13/41/61/618134161.db2.gz KGYJXSDKGQMIJO-FQAFYRRTSA-N 1 0 290.370 3.252 50 30 CGEARO CCS[C@H]1CCCC[C@H]1[NH2+]CCCSCC#N ZINC000097165581 185554044 /nfs/dbraw/zinc/55/40/44/185554044.db2.gz AWLOULFUMKQTHO-OLZOCXBDSA-N 1 0 272.483 3.287 50 30 CGEARO N#Cc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1Cl ZINC000002625988 368469179 /nfs/dbraw/zinc/46/91/79/368469179.db2.gz IVWZHBPQOTXXKK-UHFFFAOYSA-N 1 0 291.782 3.026 50 30 CGEARO C=CCc1cc(OC)ccc1OCC[NH2+]C1CCCC1 ZINC000002844378 368481380 /nfs/dbraw/zinc/48/13/80/368481380.db2.gz MWRBRNWVDBCTGP-UHFFFAOYSA-N 1 0 275.392 3.335 50 30 CGEARO Cc1cc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000002895613 368484663 /nfs/dbraw/zinc/48/46/63/368484663.db2.gz XPYORPDGVJFMFL-LBPRGKRZSA-N 1 0 260.744 3.380 50 30 CGEARO C=CC[NH2+]Cc1cc(Cl)cc(OC)c1OCC ZINC000010474993 368583294 /nfs/dbraw/zinc/58/32/94/368583294.db2.gz TYBPEVULHPRSFK-UHFFFAOYSA-N 1 0 255.745 3.023 50 30 CGEARO COc1ccccc1C[NH2+][C@@H](C)c1ccc(C#N)cc1 ZINC000019903171 368777031 /nfs/dbraw/zinc/77/70/31/368777031.db2.gz JNKARDIOPXHHDJ-ZDUSSCGKSA-N 1 0 266.344 3.418 50 30 CGEARO COc1ccccc1C[NH2+][C@H](C)c1ccc(C#N)cc1 ZINC000019903172 368777120 /nfs/dbraw/zinc/77/71/20/368777120.db2.gz JNKARDIOPXHHDJ-CYBMUJFWSA-N 1 0 266.344 3.418 50 30 CGEARO N#Cc1cccnc1N1CCC(C[NH+]2CCCCCC2)CC1 ZINC000052074455 369463076 /nfs/dbraw/zinc/46/30/76/369463076.db2.gz JRHAEAQHZNZCCT-UHFFFAOYSA-N 1 0 298.434 3.046 50 30 CGEARO C[N@H+](CCCC#N)Cc1cccc(C(F)(F)F)c1 ZINC000052048190 369463256 /nfs/dbraw/zinc/46/32/56/369463256.db2.gz WVTASVQPNKZGRR-UHFFFAOYSA-N 1 0 256.271 3.441 50 30 CGEARO N#CCSCCC[N@@H+]1CCS[C@H](c2ccccc2)C1 ZINC000074991117 369894500 /nfs/dbraw/zinc/89/45/00/369894500.db2.gz XIEAZXPCKBFOEK-HNNXBMFYSA-N 1 0 292.473 3.423 50 30 CGEARO Cc1ccc(NC(=O)C#Cc2ccccc2)c(C[NH+](C)C)c1 ZINC000080669194 369992210 /nfs/dbraw/zinc/99/22/10/369992210.db2.gz VHBVUNYBXRVQKW-UHFFFAOYSA-N 1 0 292.382 3.047 50 30 CGEARO Cc1csc([C@H](C)[NH2+]CCOc2cccc(C#N)c2)n1 ZINC000097112087 370228082 /nfs/dbraw/zinc/22/80/82/370228082.db2.gz OVDVKGRKUKKDEN-LBPRGKRZSA-N 1 0 287.388 3.053 50 30 CGEARO C=CCCC(=O)N1CCC(CC[N@H+]2CCCC[C@H]2C)CC1 ZINC000095418711 370186766 /nfs/dbraw/zinc/18/67/66/370186766.db2.gz WWUUIMKUWDJXMJ-MRXNPFEDSA-N 1 0 292.467 3.456 50 30 CGEARO C[NH2+]CC/N=C(\c1ccccc1)c1ccc(C)cc1C ZINC000252498323 377632983 /nfs/dbraw/zinc/63/29/83/377632983.db2.gz QYLVTULMKIGWJX-CZIZESTLSA-N 1 0 266.388 3.360 50 30 CGEARO C=CCOc1c(Cl)cc(C[NH2+]CCCO)cc1Cl ZINC000004839350 170027182 /nfs/dbraw/zinc/02/71/82/170027182.db2.gz APEKGQKCLXWOOE-UHFFFAOYSA-N 1 0 290.190 3.030 50 30 CGEARO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000052658430 525518207 /nfs/dbraw/zinc/51/82/07/525518207.db2.gz LZPLZRAKSPOSLE-CYBMUJFWSA-N 1 0 294.354 3.180 50 30 CGEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2sc(C)nc2CC)C1 ZINC000219566593 928169794 /nfs/dbraw/zinc/16/97/94/928169794.db2.gz IBHRVBMEUHNTRA-INIZCTEOSA-N 1 0 294.464 3.165 50 30 CGEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2sc(C)nc2CC)C1 ZINC000219566517 928170063 /nfs/dbraw/zinc/17/00/63/928170063.db2.gz IBHRVBMEUHNTRA-MRXNPFEDSA-N 1 0 294.464 3.165 50 30 CGEARO C=CCN(Cc1ccsc1)C(=O)[C@H]1CCCCC[N@H+]1C ZINC001506412449 937989844 /nfs/dbraw/zinc/98/98/44/937989844.db2.gz CURFMUZYEADCOD-OAHLLOKOSA-N 1 0 292.448 3.137 50 30 CGEARO C=C(C)C[NH2+][C@@H](C)c1cc(OC)c(OC)cc1F ZINC000095985190 185055049 /nfs/dbraw/zinc/05/50/49/185055049.db2.gz UPMSYKWQKZOPPR-JTQLQIEISA-N 1 0 253.317 3.070 50 30 CGEARO CCSC[C@H](C)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000072305348 345408852 /nfs/dbraw/zinc/40/88/52/345408852.db2.gz CRPRLUWLGUAKDQ-ZDUSSCGKSA-N 1 0 287.432 3.384 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@@H](C)c2c(C)nn(C)c2C)cc1 ZINC000078757983 345621695 /nfs/dbraw/zinc/62/16/95/345621695.db2.gz WKNJPIODXBBDBE-ZDUSSCGKSA-N 1 0 299.418 3.453 50 30 CGEARO C=C(C)C[NH2+][C@@H](C)c1ccc(NC(=O)C2CC2)cc1 ZINC000179781508 189220229 /nfs/dbraw/zinc/22/02/29/189220229.db2.gz JOMQCIBHBGJIMP-LBPRGKRZSA-N 1 0 258.365 3.262 50 30 CGEARO CC(C)(C#N)[N+](=O)Cc1ccc(Cl)cc1Cl ZINC000001288612 368405584 /nfs/dbraw/zinc/40/55/84/368405584.db2.gz UKKJMRXTYNLNTL-UUASQNMZSA-N 1 0 257.120 3.225 50 30 CGEARO Cc1sc2ccccc2[n+]1CC(=O)c1ccccc1 ZINC000002029215 368444740 /nfs/dbraw/zinc/44/47/40/368444740.db2.gz MCRKCSZTYLJZNG-UHFFFAOYSA-N 1 0 268.361 3.380 50 30 CGEARO Cc1cccc[n+]1CC(=O)c1cccc2ccccc21 ZINC000001667295 368428941 /nfs/dbraw/zinc/42/89/41/368428941.db2.gz JBWOVNHNJWXAHC-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO N#Cc1ccc(C(=O)c2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000002515054 368458596 /nfs/dbraw/zinc/45/85/96/368458596.db2.gz KDAWGPVTTPEYAL-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO COc1ccc(N/C=[NH+]/c2ccc(OC)cc2)cc1 ZINC000003086201 368490957 /nfs/dbraw/zinc/49/09/57/368490957.db2.gz CVPWVOGLBRAKHX-UHFFFAOYSA-N 1 0 256.305 3.476 50 30 CGEARO c1csc(C/[NH+]=C2\SC[C@@H]3CCCCN23)c1 ZINC000013148128 368644602 /nfs/dbraw/zinc/64/46/02/368644602.db2.gz DOTLZQHKZGKFNC-AGKQBQDBSA-N 1 0 252.408 3.205 50 30 CGEARO COc1ccccc1[C@H](C)[NH2+]CCOc1ccc(C#N)cc1 ZINC000032666680 368940888 /nfs/dbraw/zinc/94/08/88/368940888.db2.gz RBECKMLDCQERFX-AWEZNQCLSA-N 1 0 296.370 3.296 50 30 CGEARO C=CCC[C@@H](O)C[N@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095178 369007765 /nfs/dbraw/zinc/00/77/65/369007765.db2.gz YFYFDYBESJLUSU-QGZVFWFLSA-N 1 0 291.435 3.480 50 30 CGEARO N#Cc1cccc(C[N@@H+]2CCCC[C@H]2CCn2cccn2)c1 ZINC000065374349 369670974 /nfs/dbraw/zinc/67/09/74/369670974.db2.gz RJAQAEKOUFCCOO-SFHVURJKSA-N 1 0 294.402 3.200 50 30 CGEARO N#Cc1ccc(Oc2cccc(C[NH+]3CCCC3)c2F)nc1 ZINC000067843487 369731728 /nfs/dbraw/zinc/73/17/28/369731728.db2.gz DBQYYYOYXTZOSJ-UHFFFAOYSA-N 1 0 297.333 3.480 50 30 CGEARO Cn1cc(C[N@H+](C)[C@H]2CCCc3ccccc32)cc1C#N ZINC000072129434 369815076 /nfs/dbraw/zinc/81/50/76/369815076.db2.gz GDSBYODTPFULCT-SFHVURJKSA-N 1 0 279.387 3.406 50 30 CGEARO C[C@H]1CC[N@H+](CCCCC#N)CCN1Cc1ccccc1 ZINC000076120094 369932569 /nfs/dbraw/zinc/93/25/69/369932569.db2.gz VXRLLNPHXMJAND-KRWDZBQOSA-N 1 0 285.435 3.277 50 30 CGEARO N#Cc1ccc(C[N@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000097073448 370222514 /nfs/dbraw/zinc/22/25/14/370222514.db2.gz TUFWMAXFCILNMH-ZDUSSCGKSA-N 1 0 268.282 3.333 50 30 CGEARO N#Cc1ccc(N2CC[C@H]3[C@H](CCC[N@@H+]3C3CC3)C2)cc1 ZINC000161871578 372357226 /nfs/dbraw/zinc/35/72/26/372357226.db2.gz BZUIMZJWIXUXRD-QAPCUYQASA-N 1 0 281.403 3.011 50 30 CGEARO COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000001634288 169730080 /nfs/dbraw/zinc/73/00/80/169730080.db2.gz JLVLLGQYEGCIJG-UHFFFAOYSA-N 1 0 278.331 3.019 50 30 CGEARO N#Cc1ccccc1NC(=O)C[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000239309217 397668866 /nfs/dbraw/zinc/66/88/66/397668866.db2.gz HIAUFHSJARSAHS-HOCLYGCPSA-N 1 0 297.402 3.009 50 30 CGEARO C=Cn1cc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000002937194 169845383 /nfs/dbraw/zinc/84/53/83/169845383.db2.gz QSZMHWINIXHFCG-UHFFFAOYSA-N 1 0 282.150 3.066 50 30 CGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Cl)cc1 ZINC000004682706 169998185 /nfs/dbraw/zinc/99/81/85/169998185.db2.gz JAVXRZWXVOTLBC-UHFFFAOYSA-N 1 0 288.734 3.126 50 30 CGEARO CC1CC[NH+](CCCOc2ccccc2C#N)CC1 ZINC000004843169 170028832 /nfs/dbraw/zinc/02/88/32/170028832.db2.gz ACAIASFIZNIPLZ-UHFFFAOYSA-N 1 0 258.365 3.059 50 30 CGEARO N#Cc1ccc(NCc2cccc(C[NH+]3CCCC3)c2)nc1 ZINC000040511155 174304620 /nfs/dbraw/zinc/30/46/20/174304620.db2.gz GAPZJVUSPKDZNG-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO Cc1cc[n+](CC(=O)Nc2ccccc2C(C)C)cc1 ZINC000005793405 274731198 /nfs/dbraw/zinc/73/11/98/274731198.db2.gz LPDSVQVNPPGDTA-UHFFFAOYSA-O 1 0 269.368 3.045 50 30 CGEARO C=CC[NH2+]CCOCCOc1c(C)cccc1C(C)(C)C ZINC000003461467 275432237 /nfs/dbraw/zinc/43/22/37/275432237.db2.gz MZTLVMPGGJMXAZ-UHFFFAOYSA-N 1 0 291.435 3.464 50 30 CGEARO C=CC[C@H]1[NH2+]CCc2c(Br)cccc21 ZINC000019860591 275434784 /nfs/dbraw/zinc/43/47/84/275434784.db2.gz YKZZHYGEVPBAJO-GFCCVEGCSA-N 1 0 252.155 3.212 50 30 CGEARO Cc1noc(C)c1CSC(=[NH2+])NCCc1ccccc1 ZINC000025864552 526523021 /nfs/dbraw/zinc/52/30/21/526523021.db2.gz RIZWKKIYBCODQE-UHFFFAOYSA-N 1 0 289.404 3.082 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H](c2c[nH]c3ncccc23)C1 ZINC000585133583 799678457 /nfs/dbraw/zinc/67/84/57/799678457.db2.gz MMMFPBDBPOIVKE-HUUCEWRRSA-N 1 0 299.418 3.069 50 30 CGEARO Cn1c2ccccc2nc1C(C)(C)[NH2+]CCCCC#N ZINC000186577540 230395891 /nfs/dbraw/zinc/39/58/91/230395891.db2.gz WNVAXFJVOFRSQY-UHFFFAOYSA-N 1 0 270.380 3.092 50 30 CGEARO CC(C)(C)CC[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000097013814 185151384 /nfs/dbraw/zinc/15/13/84/185151384.db2.gz YFTQNSNGRVMQPO-QGZVFWFLSA-N 1 0 285.435 3.305 50 30 CGEARO C[N@H+](Cc1ccc(C#N)cc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000046518968 345041023 /nfs/dbraw/zinc/04/10/23/345041023.db2.gz UJKQODFZMKZXRP-UHFFFAOYSA-N 1 0 281.315 3.098 50 30 CGEARO CCn1ccnc1[C@@H]1CCC[N@H+](Cc2ccccc2C#N)C1 ZINC000091594192 180201814 /nfs/dbraw/zinc/20/18/14/180201814.db2.gz MUFRAODROAGDAU-QGZVFWFLSA-N 1 0 294.402 3.154 50 30 CGEARO CCCCC[C@@H]1C[C@H](CC#CC[NH+](CC)CC)C(=O)O1 ZINC000001837407 368439280 /nfs/dbraw/zinc/43/92/80/368439280.db2.gz FYWHTUXWLBHVDP-JKSUJKDBSA-N 1 0 279.424 3.234 50 30 biogenic CGEARO O[C@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@H]2CCC[C@H]21 ZINC000003185224 368496023 /nfs/dbraw/zinc/49/60/23/368496023.db2.gz WTAZDFHOPHONGU-MISYRCLQSA-N 1 0 295.426 3.261 50 30 CGEARO C[N@H+](CCOc1ccc(C#N)cc1)Cc1ccsc1 ZINC000035123847 368999287 /nfs/dbraw/zinc/99/92/87/368999287.db2.gz RCXXIUBPSJJEHP-UHFFFAOYSA-N 1 0 272.373 3.131 50 30 CGEARO COc1ccc([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)c(OC)c1 ZINC000042790541 369232197 /nfs/dbraw/zinc/23/21/97/369232197.db2.gz UBIGPTNLNRTBNB-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000091545000 370074532 /nfs/dbraw/zinc/07/45/32/370074532.db2.gz JNPBXCRRSIHSPM-GHMZBOCLSA-N 1 0 298.839 3.044 50 30 CGEARO Cc1[nH]c(C#N)cc1-c1ccc([C@@H](C)[NH+]2CCOCC2)cc1 ZINC000426423380 372157096 /nfs/dbraw/zinc/15/70/96/372157096.db2.gz KHWQSYNJIXNWNL-CQSZACIVSA-N 1 0 295.386 3.255 50 30 CGEARO C[N@@H+]1CCC[C@@H]1CCN1CCC(C#N)(c2ccccc2)CC1 ZINC000244716267 376796701 /nfs/dbraw/zinc/79/67/01/376796701.db2.gz LLZGBXPNMVDDDJ-GOSISDBHSA-N 1 0 297.446 3.028 50 30 CGEARO C[C@@H]([NH2+]C1CCC(C#N)CC1)[C@@H](c1ccccc1)N(C)C ZINC000585116993 378396898 /nfs/dbraw/zinc/39/68/98/378396898.db2.gz OMDWQTQCZDBJFN-RYKRPPSOSA-N 1 0 285.435 3.350 50 30 CGEARO Cc1ccccc1[N+](=O)Cc1ccc(N(C)C)cc1 ZINC000004031832 184529340 /nfs/dbraw/zinc/52/93/40/184529340.db2.gz UAMXDYCCNMCNKA-PDGQHHTCSA-N 1 0 254.333 3.322 50 30 CGEARO Cc1cccc(C)c1C[N@H+](CCC#N)C1CCOCC1 ZINC000071921805 397640052 /nfs/dbraw/zinc/64/00/52/397640052.db2.gz LDPVNOJQRBIARV-UHFFFAOYSA-N 1 0 272.392 3.198 50 30 CGEARO N#Cc1cccnc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000040160654 174196568 /nfs/dbraw/zinc/19/65/68/174196568.db2.gz FRCXSXFOPBRIPZ-OAHLLOKOSA-N 1 0 296.374 3.185 50 30 CGEARO CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3[nH]2)cc1 ZINC000004714770 260015899 /nfs/dbraw/zinc/01/58/99/260015899.db2.gz IROGOMIDCRCSSY-GZTJUZNOSA-N 1 0 279.347 3.075 50 30 CGEARO C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000091545001 518780030 /nfs/dbraw/zinc/78/00/30/518780030.db2.gz JNPBXCRRSIHSPM-WDEREUQCSA-N 1 0 298.839 3.044 50 30 CGEARO C=CCN(Cc1ccc(Cl)s1)C(=O)CC1([NH3+])CCC1 ZINC000094294375 518780652 /nfs/dbraw/zinc/78/06/52/518780652.db2.gz GATBMQDKZMGQEF-UHFFFAOYSA-N 1 0 298.839 3.188 50 30 CGEARO C[NH+](C)Cc1ccnc(NC/C=C/c2ccc(C#N)cc2)c1 ZINC000097142019 640856176 /nfs/dbraw/zinc/85/61/76/640856176.db2.gz FHOYGGHHKMFEGC-ONEGZZNKSA-N 1 0 292.386 3.140 50 30 CGEARO C=CC[C@H](C)[C@@H](C)[NH2+]Cc1ccc(-n2ccnc2C)nc1 ZINC000095967376 185046199 /nfs/dbraw/zinc/04/61/99/185046199.db2.gz AGJXUEDOJOXLFZ-UONOGXRCSA-N 1 0 284.407 3.266 50 30 CGEARO C=C(C)C[N@H+]1CCCC[C@H]1[C@@H](C)NC(=O)OC(C)(C)C ZINC000072313353 345409748 /nfs/dbraw/zinc/40/97/48/345409748.db2.gz MDUMYHBWIYJQRA-KGLIPLIRSA-N 1 0 282.428 3.330 50 30 CGEARO CC[C@H](CC#N)[NH2+][C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000400353771 346589390 /nfs/dbraw/zinc/58/93/90/346589390.db2.gz AKGCHYHFYVCKSB-BFHYXJOUSA-N 1 0 295.427 3.056 50 30 CGEARO Fc1cccc(CNC2=[NH+]CCNC23CCCCCC3)c1 ZINC000046153322 283012848 /nfs/dbraw/zinc/01/28/48/283012848.db2.gz UBNCEQNOHIJWJS-UHFFFAOYSA-N 1 0 289.398 3.010 50 30 CGEARO CN1CC[C@@H]([NH2+]Cc2ccc(C#N)cc2)[C@H]1c1ccccc1 ZINC000245655866 283059607 /nfs/dbraw/zinc/05/96/07/283059607.db2.gz OCEYQAZMLINEOZ-RTBURBONSA-N 1 0 291.398 3.093 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000000001153 368269610 /nfs/dbraw/zinc/26/96/10/368269610.db2.gz KMPWYEUPVWOPIM-GTYSZEQSSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c(C)c(C)c2ccccc21 ZINC000000330779 368341926 /nfs/dbraw/zinc/34/19/26/368341926.db2.gz CROAQSSVNDOJAZ-QGZVFWFLSA-N 1 0 298.430 3.293 50 30 CGEARO C=CC[NH2+]Cc1ccc(-c2ccc([C@H](C)O)cc2)o1 ZINC000004942989 368559572 /nfs/dbraw/zinc/55/95/72/368559572.db2.gz YTLOTBRNIIHWEM-LBPRGKRZSA-N 1 0 257.333 3.276 50 30 CGEARO O[C@@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@H]2CCC[C@@H]21 ZINC000005044022 368562081 /nfs/dbraw/zinc/56/20/81/368562081.db2.gz WTAZDFHOPHONGU-HOJAQTOUSA-N 1 0 295.426 3.261 50 30 CGEARO N#Cc1ccc(C[NH2+]C[C@@H]2CCN(c3ccccc3)C2)cc1 ZINC000048711598 369368356 /nfs/dbraw/zinc/36/83/56/369368356.db2.gz FKENOYDMMWSJDS-SFHVURJKSA-N 1 0 291.398 3.174 50 30 CGEARO Cc1c(C[NH2+][C@H]2CCC[C@H](C(F)(F)F)C2)cc(C#N)n1C ZINC000075760501 369917763 /nfs/dbraw/zinc/91/77/63/369917763.db2.gz BGHCSOHCDXLYMR-STQMWFEESA-N 1 0 299.340 3.416 50 30 CGEARO C[C@@H]1CCC[C@H](C)N1[NH+]=Cc1ccc(N(C)C)cc1 ZINC000254739490 377713355 /nfs/dbraw/zinc/71/33/55/377713355.db2.gz IXODRPLFGLKPSZ-OKILXGFUSA-N 1 0 259.397 3.349 50 30 CGEARO C=CC[N@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C ZINC000000000523 391906277 /nfs/dbraw/zinc/90/62/77/391906277.db2.gz LGQCVMYAEFTEFN-JCURWCKSSA-N 1 0 257.377 3.102 50 30 CGEARO CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000245226135 131083925 /nfs/dbraw/zinc/08/39/25/131083925.db2.gz IUAFISYSOJMBMP-ZWKOTPCHSA-N 1 0 286.419 3.163 50 30 biogenic CGEARO O=C(C[n+]1ccccc1)c1ccc(Cl)cc1Cl ZINC000002564970 169810091 /nfs/dbraw/zinc/81/00/91/169810091.db2.gz VLZGCFSUTBYBRH-UHFFFAOYSA-N 1 0 267.135 3.164 50 30 CGEARO OC1(C#Cc2ccccc2)CC[NH+](Cc2ccccc2)CC1 ZINC000004375926 275044443 /nfs/dbraw/zinc/04/44/43/275044443.db2.gz DNIUDUAVFSQGFO-UHFFFAOYSA-N 1 0 291.394 3.065 50 30 CGEARO C=CC[C@H]1[NH2+]C(C)(C)Cc2cc(OC)c(OC)cc21 ZINC000000342130 330224387 /nfs/dbraw/zinc/22/43/87/330224387.db2.gz GDPIAGJDWHVOJK-CYBMUJFWSA-N 1 0 261.365 3.245 50 30 biogenic CGEARO COC(=O)c1ccc(C[N+](=O)c2ccc(Cl)cc2)cc1 ZINC000000079145 335369783 /nfs/dbraw/zinc/36/97/83/335369783.db2.gz IVKZQQWYOVGDJU-YVLHZVERSA-N 1 0 289.718 3.388 50 30 CGEARO C=CCc1cccc(C)c1OCCOCC[NH+]1CCCC1 ZINC000003003430 519141641 /nfs/dbraw/zinc/14/16/41/519141641.db2.gz LRWGKOREOBJJMQ-UHFFFAOYSA-N 1 0 289.419 3.215 50 30 CGEARO Cc1[nH]c2ccccc2c1C(O)=CONC1=[NH+]CCCCC1 ZINC000003336777 525432688 /nfs/dbraw/zinc/43/26/88/525432688.db2.gz KWOIWDHPGJXAIL-UHFFFAOYSA-N 1 0 299.374 3.153 50 30 CGEARO CCCC[NH+]=C(NCc1ccccc1)NC1CCCC1 ZINC000072271935 345408074 /nfs/dbraw/zinc/40/80/74/345408074.db2.gz JYSRRUJQMYNOEZ-UHFFFAOYSA-N 1 0 273.424 3.465 50 30 CGEARO C=C(C)C[N@H+]1CCCC[C@H]1[C@H](C)NC(=O)OC(C)(C)C ZINC000072313352 345409589 /nfs/dbraw/zinc/40/95/89/345409589.db2.gz MDUMYHBWIYJQRA-KBPBESRZSA-N 1 0 282.428 3.330 50 30 CGEARO CCNC(NCc1ccnc(SC(C)(C)C)c1)=[NH+]CC ZINC000195552717 346272996 /nfs/dbraw/zinc/27/29/96/346272996.db2.gz WEBIHIWNMISCMD-UHFFFAOYSA-N 1 0 294.468 3.047 50 30 CGEARO C=CCc1ccc(OCC[NH2+][C@H](C)CC)c(OC)c1 ZINC000002825448 368481099 /nfs/dbraw/zinc/48/10/99/368481099.db2.gz SDYZHFOFXKKTJA-CYBMUJFWSA-N 1 0 263.381 3.191 50 30 CGEARO C=CC[NH2+]CCOCCOc1ccc(Cl)c(Cl)c1 ZINC000003000870 368487986 /nfs/dbraw/zinc/48/79/86/368487986.db2.gz RCLOCONJZQETCQ-UHFFFAOYSA-N 1 0 290.190 3.164 50 30 CGEARO C=CCOc1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1 ZINC000004029472 368527435 /nfs/dbraw/zinc/52/74/35/368527435.db2.gz IZIPJUDDGSBLQV-BZSNNMDCSA-N 1 0 287.403 3.207 50 30 biogenic CGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc(Cl)c2)cc1 ZINC000013943616 368671568 /nfs/dbraw/zinc/67/15/68/368671568.db2.gz FADRTOOGHQMXPR-UHFFFAOYSA-N 1 0 288.734 3.126 50 30 CGEARO N#Cc1cccnc1NCc1ccccc1C[NH+]1CCCC1 ZINC000014673093 368683828 /nfs/dbraw/zinc/68/38/28/368683828.db2.gz PYWDKDXHXADZCC-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO COc1ccc(C2CC[NH+](CCCC#N)CC2)cc1 ZINC000074992521 369893801 /nfs/dbraw/zinc/89/38/01/369893801.db2.gz XXNJOYLNPIRMGQ-UHFFFAOYSA-N 1 0 258.365 3.178 50 30 CGEARO N#CCCCC[N@H+]1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000076107621 369930834 /nfs/dbraw/zinc/93/08/34/369930834.db2.gz HSSVFUURTMJIRB-IAGOWNOFSA-N 1 0 272.392 3.268 50 30 CGEARO Cc1csc([C@@H](C)[NH2+]CCOc2cccc(C#N)c2)n1 ZINC000097112086 370227030 /nfs/dbraw/zinc/22/70/30/370227030.db2.gz OVDVKGRKUKKDEN-GFCCVEGCSA-N 1 0 287.388 3.053 50 30 CGEARO COc1ccc(CC/[NH+]=C\c2ccccc2)cc1OC ZINC000147912944 542097702 /nfs/dbraw/zinc/09/77/02/542097702.db2.gz HEYKSOUNCDDROU-AQTBWJFISA-N 1 0 269.344 3.365 50 30 CGEARO Cc1oncc1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000575413969 377905672 /nfs/dbraw/zinc/90/56/72/377905672.db2.gz DXOZWHOIXOIREU-UHFFFAOYSA-N 1 0 281.359 3.040 50 30 CGEARO C=CCc1ccccc1OCC[N@@H+](C)Cc1ccncc1 ZINC000055385335 392097726 /nfs/dbraw/zinc/09/77/26/392097726.db2.gz UYEITVDGLKCCGM-UHFFFAOYSA-N 1 0 282.387 3.321 50 30 CGEARO CNC(=O)[C@@H]1CCC[C@@H]1[NH2+]Cc1cc(F)ccc1Cl ZINC000328591180 392675990 /nfs/dbraw/zinc/67/59/90/392675990.db2.gz XALJTFFKCUGWMY-YPMHNXCESA-N 1 0 284.762 3.324 50 30 CGEARO CC(C)c1ccc(C#N)c(NCCC2CC[NH+](C)CC2)n1 ZINC000670442212 543154712 /nfs/dbraw/zinc/15/47/12/543154712.db2.gz UDDWFSWFOOURBX-UHFFFAOYSA-N 1 0 286.423 3.220 50 30 CGEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072287939 176360394 /nfs/dbraw/zinc/36/03/94/176360394.db2.gz QTQUOGAHRNMEIH-BBRMVZONSA-N 1 0 280.375 3.222 50 30 CGEARO C=CCN(CC1CCCCC1)C(=O)c1ccc(C[NH3+])cc1 ZINC000225463599 261202668 /nfs/dbraw/zinc/20/26/68/261202668.db2.gz ZRVUMINROACXQR-UHFFFAOYSA-N 1 0 286.419 3.354 50 30 CGEARO C=C(C)COc1cccc(C[NH2+][C@H](C)Cc2cnccn2)c1 ZINC000055326288 518619353 /nfs/dbraw/zinc/61/93/53/518619353.db2.gz DVTMJOHSNQMPGQ-OAHLLOKOSA-N 1 0 297.402 3.152 50 30 CGEARO C(#Cc1ccccc1)C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000016451155 527466096 /nfs/dbraw/zinc/46/60/96/527466096.db2.gz SHTTWNBXUBGXFJ-UHFFFAOYSA-N 1 0 265.400 3.452 50 30 CGEARO C=CCCC(=O)N[C@@H]1CCC[N@H+](CC2CCCCC2)C1 ZINC000012706720 640936582 /nfs/dbraw/zinc/93/65/82/640936582.db2.gz SQAXJNDAQBEJQZ-MRXNPFEDSA-N 1 0 278.440 3.114 50 30 CGEARO N#Cc1ccnc(NCC2([NH+]3CCCCC3)CCCC2)c1 ZINC000952863966 800684408 /nfs/dbraw/zinc/68/44/08/800684408.db2.gz XJSSRTJYJQYQKH-UHFFFAOYSA-N 1 0 284.407 3.164 50 30 CGEARO CC[C@H](NC(NC1CC1)=[NH+]C)c1ccc(Cl)s1 ZINC000071908658 345405850 /nfs/dbraw/zinc/40/58/50/345405850.db2.gz LQAAICWELSHEAY-VIFPVBQESA-N 1 0 271.817 3.180 50 30 CGEARO CO[C@H](C[NH2+][C@@H](C)c1cccc(C#N)c1)C1CCCC1 ZINC000595095956 347282702 /nfs/dbraw/zinc/28/27/02/347282702.db2.gz UJURXVGRIMSJHQ-SUMWQHHRSA-N 1 0 272.392 3.414 50 30 CGEARO C[C@@H]1C[N@H+](CCCCC#N)[C@@H](c2ccccc2)CO1 ZINC000107145243 186160479 /nfs/dbraw/zinc/16/04/79/186160479.db2.gz GNTTWLPZBNUPMQ-GDBMZVCRSA-N 1 0 258.365 3.142 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004245608 368538531 /nfs/dbraw/zinc/53/85/31/368538531.db2.gz KMPWYEUPVWOPIM-LSOMNZGLSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO C[C@@H]1C[C@](CC#N)(Cc2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000013509819 368655983 /nfs/dbraw/zinc/65/59/83/368655983.db2.gz RNTBUEWRNSUQKM-ZMSDIMECSA-N 1 0 256.393 3.489 50 30 CGEARO CCOc1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1OC ZINC000030914647 368908958 /nfs/dbraw/zinc/90/89/58/368908958.db2.gz PWGDYTXTZKYNND-UHFFFAOYSA-N 1 0 296.370 3.255 50 30 CGEARO N#Cc1ccc(C[NH2+]C[C@@H](c2ccco2)N2CCCC2)cc1 ZINC000052659632 369470921 /nfs/dbraw/zinc/47/09/21/369470921.db2.gz XGRLVBWQRWKDKG-KRWDZBQOSA-N 1 0 295.386 3.078 50 30 CGEARO COC[C@H](C)C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000067696154 369725525 /nfs/dbraw/zinc/72/55/25/369725525.db2.gz ANWXWTVVSNGKPD-AWEZNQCLSA-N 1 0 272.392 3.053 50 30 CGEARO CC[NH+](CC)CCSc1nc(C)cc(C)c1C#N ZINC000088734143 370036987 /nfs/dbraw/zinc/03/69/87/370036987.db2.gz BTIXKKQFKLMLNS-UHFFFAOYSA-N 1 0 263.410 3.004 50 30 CGEARO CS/C(=[NH+]/Cc1ccco1)N1C[C@H](C)C[C@H](C)C1 ZINC000100418772 370278268 /nfs/dbraw/zinc/27/82/68/370278268.db2.gz MLNAIGBVMQKLCU-NQRCHRBVSA-N 1 0 266.410 3.477 50 30 CGEARO O[C@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@@H]2CCC[C@@H]21 ZINC000101260046 370288024 /nfs/dbraw/zinc/28/80/24/370288024.db2.gz WTAZDFHOPHONGU-YSIASYRMSA-N 1 0 295.426 3.261 50 30 CGEARO C[NH+](C)Cc1ccnc(NC/C=C\c2ccc(C#N)cc2)c1 ZINC000221839313 376223717 /nfs/dbraw/zinc/22/37/17/376223717.db2.gz FHOYGGHHKMFEGC-ARJAWSKDSA-N 1 0 292.386 3.140 50 30 CGEARO Cc1cc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004652938 391920931 /nfs/dbraw/zinc/92/09/31/391920931.db2.gz OXHKZXOLVOCHHA-UHFFFAOYSA-N 1 0 270.396 3.068 50 30 CGEARO C[C@@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(F)cc1 ZINC000024156436 391947840 /nfs/dbraw/zinc/94/78/40/391947840.db2.gz WKWCRNBJMLLZIZ-CYBMUJFWSA-O 1 0 293.406 3.022 50 30 CGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(C)s1)CC(C)C ZINC000036100982 391975992 /nfs/dbraw/zinc/97/59/92/391975992.db2.gz DHSRQOLGZLDUFR-HNNXBMFYSA-N 1 0 297.464 3.078 50 30 CGEARO C=CCC[N@H+]1CC=C(CCNC(=O)C2CCCCC2)CC1 ZINC000065405135 392146879 /nfs/dbraw/zinc/14/68/79/392146879.db2.gz VYIJMYHASQPLLL-UHFFFAOYSA-N 1 0 290.451 3.281 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO ZINC000238731405 131079548 /nfs/dbraw/zinc/07/95/48/131079548.db2.gz YAUKSCGKZYUZRH-QWQRMKEZSA-N 1 0 296.414 3.272 50 30 CGEARO C=CCc1cc(C[N@H+](C)C[C@H]2CCCO2)ccc1OC ZINC000670449525 543155438 /nfs/dbraw/zinc/15/54/38/543155438.db2.gz WPPZRMCETCTUAV-MRXNPFEDSA-N 1 0 275.392 3.035 50 30 CGEARO CC[C@@H]1CCCC[N@@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000069537253 287006329 /nfs/dbraw/zinc/00/63/29/287006329.db2.gz HRAXSKGAAYNHDO-MRXNPFEDSA-N 1 0 299.418 3.198 50 30 CGEARO O=C(C[n+]1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000003160083 169862834 /nfs/dbraw/zinc/86/28/34/169862834.db2.gz 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ZINC000685939727 544110368 /nfs/dbraw/zinc/11/03/68/544110368.db2.gz NCVRZNKCIOODAH-LVQVYYBASA-N 1 0 262.397 3.149 50 30 CGEARO N#CCCOC1(C#CC[NH+]2CCCCC2)CCCCC1 ZINC000002931521 274916572 /nfs/dbraw/zinc/91/65/72/274916572.db2.gz GNJRWPUXTOJVQT-UHFFFAOYSA-N 1 0 274.408 3.109 50 30 CGEARO C[C@@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@@H](C)C1 ZINC000012556038 524597766 /nfs/dbraw/zinc/59/77/66/524597766.db2.gz DPGGKDIWMDCOAY-PMPSAXMXSA-N 1 0 282.448 3.232 50 30 CGEARO C=C[C@H]1CC[N@@H+](Cc2cc3cc(C)ccc3n2C)C1 ZINC000820443829 800454386 /nfs/dbraw/zinc/45/43/86/800454386.db2.gz IVANWZPXYMJBNP-AWEZNQCLSA-N 1 0 254.377 3.495 50 30 CGEARO N#Cc1cccc(C(=O)c2ccc(C[NH+]3CC=CC3)cc2)c1 ZINC000002514886 368459587 /nfs/dbraw/zinc/45/95/87/368459587.db2.gz ZDOXIOANDUIDSF-UHFFFAOYSA-N 1 0 288.350 3.161 50 30 CGEARO CC[N@H+](CC(=O)Nc1ccc(C#N)cc1)C1CCCCC1 ZINC000003279650 368500560 /nfs/dbraw/zinc/50/05/60/368500560.db2.gz LRGYPCNQNFYFEW-UHFFFAOYSA-N 1 0 285.391 3.151 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1 ZINC000003121740 368492144 /nfs/dbraw/zinc/49/21/44/368492144.db2.gz UPWPFVJEVKRWHM-UHFFFAOYSA-N 1 0 289.358 3.227 50 30 CGEARO C[C@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(F)cc1 ZINC000024156440 368828937 /nfs/dbraw/zinc/82/89/37/368828937.db2.gz WKWCRNBJMLLZIZ-ZDUSSCGKSA-O 1 0 293.406 3.022 50 30 CGEARO C[NH+](C)CCN(Cc1ccsc1)Cc1cccc(C#N)c1 ZINC000055575885 369520671 /nfs/dbraw/zinc/52/06/71/369520671.db2.gz CRKZDIHHIUCELF-UHFFFAOYSA-N 1 0 299.443 3.184 50 30 CGEARO N#Cc1cccc(C[NH+]2CCC(c3ccncc3)CC2)c1 ZINC000065407387 369674531 /nfs/dbraw/zinc/67/45/31/369674531.db2.gz QHQDYVUBJIKLRQ-UHFFFAOYSA-N 1 0 277.371 3.333 50 30 CGEARO C=CCN1CCC([NH2+][C@@H]2CCCOc3ccccc32)CC1 ZINC000089893975 370048913 /nfs/dbraw/zinc/04/89/13/370048913.db2.gz BSUCVSNAVNXVCP-QGZVFWFLSA-N 1 0 286.419 3.140 50 30 CGEARO Cc1ccc(/[NH+]=C(/c2ccccc2)N2CCOCC2)cc1 ZINC000101416088 370288979 /nfs/dbraw/zinc/28/89/79/370288979.db2.gz OAGKJSSEIPLGOO-HNENSFHCSA-N 1 0 280.371 3.406 50 30 CGEARO Cc1cccc(OCC[NH2+]Cc2cc(F)cc(C#N)c2)c1 ZINC000162984117 372439364 /nfs/dbraw/zinc/43/93/64/372439364.db2.gz KBDJUFNDKYSKIY-UHFFFAOYSA-N 1 0 284.334 3.174 50 30 CGEARO N#C[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(Cn3ccnc3)cc2)C1 ZINC000170081290 372633965 /nfs/dbraw/zinc/63/39/65/372633965.db2.gz HQEILDBGHWNEFM-QZTJIDSGSA-N 1 0 294.402 3.103 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1C[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000195553180 376111773 /nfs/dbraw/zinc/11/17/73/376111773.db2.gz AFJULFWKRVXENH-CVEARBPZSA-N 1 0 298.434 3.044 50 30 CGEARO Cc1nccc(C2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000215035178 376144525 /nfs/dbraw/zinc/14/45/25/376144525.db2.gz XQUQIZOQXYCBFN-UHFFFAOYSA-N 1 0 292.386 3.036 50 30 CGEARO COc1ccc(C[NH2+][C@H]2CCOc3ccccc32)cc1C#N ZINC000237363702 376740628 /nfs/dbraw/zinc/74/06/28/376740628.db2.gz UTYVNSWQZSZTPZ-INIZCTEOSA-N 1 0 294.354 3.180 50 30 CGEARO N#Cc1ccc(CCC[NH2+][C@@H]2CCc3c2cccc3O)cc1 ZINC000253432766 377693597 /nfs/dbraw/zinc/69/35/97/377693597.db2.gz NSXGEFUGUHYSSX-GOSISDBHSA-N 1 0 292.382 3.474 50 30 CGEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1ccc(C)cc1C ZINC000036100832 391974729 /nfs/dbraw/zinc/97/47/29/391974729.db2.gz QXKIMUPZOIGFPM-SFHVURJKSA-N 1 0 291.435 3.079 50 30 CGEARO Cc1ccc(C(C)C)c(OCC#CC[NH2+][C@H]2CCCO2)c1 ZINC000020390094 171179053 /nfs/dbraw/zinc/17/90/53/171179053.db2.gz UGDHQPGNOYKYGM-GOSISDBHSA-N 1 0 287.403 3.227 50 30 CGEARO C=CC[NH+](CC=C)CCc1c[nH]c2ccc(OC)cc12 ZINC000040448582 174265577 /nfs/dbraw/zinc/26/55/77/174265577.db2.gz HGRHWEAUHXYNNP-UHFFFAOYSA-N 1 0 270.376 3.393 50 30 in-vitro CGEARO Cc1ccc(CCCOC(=O)C[N+]2(C)CCCCC2)cc1 ZINC000002255756 524323053 /nfs/dbraw/zinc/32/30/53/524323053.db2.gz HHDRXOBOMIXGGC-UHFFFAOYSA-N 1 0 290.427 3.101 50 30 CGEARO C=C[C@@H]1CC[N@@H+](Cc2cc3cc(C)ccc3n2C)C1 ZINC000820443830 800454634 /nfs/dbraw/zinc/45/46/34/800454634.db2.gz IVANWZPXYMJBNP-CQSZACIVSA-N 1 0 254.377 3.495 50 30 CGEARO C[NH+]=C(NCc1ccccc1)N[C@H](C)c1ccccc1 ZINC000072271846 345407933 /nfs/dbraw/zinc/40/79/33/345407933.db2.gz IHBXLRPTZNCFSW-CQSZACIVSA-N 1 0 267.376 3.113 50 30 CGEARO CN1CC[C@@H]([NH2+]Cc2ccc(C#N)cc2)[C@@H]1c1ccccc1 ZINC000179046168 283059261 /nfs/dbraw/zinc/05/92/61/283059261.db2.gz OCEYQAZMLINEOZ-MOPGFXCFSA-N 1 0 291.398 3.093 50 30 CGEARO COc1ccc(C/[NH+]=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000000145116 368300804 /nfs/dbraw/zinc/30/08/04/368300804.db2.gz QIFUPIGEMVJQRH-WOJGMQOQSA-N 1 0 282.343 3.273 50 30 CGEARO C=CCc1cc(Cl)ccc1OCCC[NH2+]CCOC ZINC000003000575 368488212 /nfs/dbraw/zinc/48/82/12/368488212.db2.gz YSJDLZBZHVWAGA-UHFFFAOYSA-N 1 0 283.799 3.073 50 30 CGEARO C[C@H]1C[N@@H+](CCCOc2ccccc2C#N)CC[C@@H]1C ZINC000016527119 368715086 /nfs/dbraw/zinc/71/50/86/368715086.db2.gz PAWRRFRKPOTTGM-GJZGRUSLSA-N 1 0 272.392 3.305 50 30 CGEARO N#CC[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000017250394 368730115 /nfs/dbraw/zinc/73/01/15/368730115.db2.gz GUENKXGASLZAJW-UHFFFAOYSA-N 1 0 293.177 3.219 50 30 CGEARO C=CC[NH+](CC=C)CCOc1ccccc1OCC ZINC000020118226 368803920 /nfs/dbraw/zinc/80/39/20/368803920.db2.gz RMHSPBBAFPGGJS-UHFFFAOYSA-N 1 0 261.365 3.138 50 30 CGEARO C=CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000039398987 369150248 /nfs/dbraw/zinc/15/02/48/369150248.db2.gz FQZCPCVMRCVXQG-UHFFFAOYSA-N 1 0 270.298 3.013 50 30 CGEARO CC(C)([NH2+]Cc1ccc(C#N)cc1)c1ccc2c(c1)OCO2 ZINC000058355892 369564874 /nfs/dbraw/zinc/56/48/74/369564874.db2.gz OQFVBMJZNSDUFF-UHFFFAOYSA-N 1 0 294.354 3.312 50 30 CGEARO CC[NH+](CC)[C@@H](CNc1ncccc1C#N)CC(C)C ZINC000058604566 369571131 /nfs/dbraw/zinc/57/11/31/369571131.db2.gz RYDQMDCNQFJDOW-OAHLLOKOSA-N 1 0 274.412 3.122 50 30 CGEARO N#Cc1cccc(C[NH2+]C2CCN(c3ccccc3)CC2)c1 ZINC000071825265 369811721 /nfs/dbraw/zinc/81/17/21/369811721.db2.gz GKNGTIMFXCSNED-UHFFFAOYSA-N 1 0 291.398 3.317 50 30 CGEARO C[N@H+](Cc1ccc(C#N)cc1)[C@H](CCO)c1ccccc1 ZINC000075899174 369920678 /nfs/dbraw/zinc/92/06/78/369920678.db2.gz GYNDDSCMAIJKEU-GOSISDBHSA-N 1 0 280.371 3.114 50 30 CGEARO NC(=O)C1CC[NH+](CCC(=O)Nc2cccc(F)c2)CC1 ZINC000082138035 369999751 /nfs/dbraw/zinc/99/97/51/369999751.db2.gz DLASZFKXCOGVRI-UHFFFAOYSA-N 1 0 293.342 3.051 50 30 CGEARO NC(=O)[C@@H]1CCC[C@@H](/N=C/c2c(O)ccc3ccccc32)C1 ZINC000130119060 371012051 /nfs/dbraw/zinc/01/20/51/371012051.db2.gz DZIYUTZKBHACON-WKKYRENDSA-N 1 0 296.370 3.008 50 30 CGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1 ZINC000002810091 169833669 /nfs/dbraw/zinc/83/36/69/169833669.db2.gz SWZKJZQTYFOKHC-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO CN1CCS/C1=[NH+]\CCSc1ccc(Cl)cc1 ZINC000007002376 170261470 /nfs/dbraw/zinc/26/14/70/170261470.db2.gz FORJXWVVOJRRHM-OWBHPGMISA-N 1 0 286.853 3.467 50 30 CGEARO N#Cc1ccc(NC[C@@H](c2ccco2)[NH+]2CCCCC2)nc1 ZINC000044893301 175273170 /nfs/dbraw/zinc/27/31/70/175273170.db2.gz UXWNMTIRYLLPEE-HNNXBMFYSA-N 1 0 296.374 3.185 50 30 CGEARO CNc1sc2c(c1C#N)CC[N@@H+](Cc1ccccc1)C2 ZINC000020590528 277306256 /nfs/dbraw/zinc/30/62/56/277306256.db2.gz OBHWVVPFTKIPTE-UHFFFAOYSA-N 1 0 283.400 3.220 50 30 CGEARO C#CC[N@@+](C)(CC#Cc1ccccc1)Cc1ccccc1 ZINC000245296016 518339691 /nfs/dbraw/zinc/33/96/91/518339691.db2.gz JFXIQDFGPZNSCS-NRFANRHFSA-N 1 0 274.387 3.318 50 30 CGEARO C=C(C)CC[C@@H](C)[NH2+]CCc1nc2ccccc2[nH]1 ZINC000067742238 518589407 /nfs/dbraw/zinc/58/94/07/518589407.db2.gz ZIGHOUOFRKHUSJ-CYBMUJFWSA-N 1 0 257.381 3.440 50 30 CGEARO C=CCc1ccc(OCC[NH2+]Cc2ccco2)c(OC)c1 ZINC000003001933 519137960 /nfs/dbraw/zinc/13/79/60/519137960.db2.gz JHPLFFQNMDIEOI-UHFFFAOYSA-N 1 0 287.359 3.185 50 30 CGEARO CCNC(NCc1cccc(COC(C)(C)C)c1)=[NH+]CC ZINC000066246567 345286850 /nfs/dbraw/zinc/28/68/50/345286850.db2.gz GCFWMNXKLAANIC-UHFFFAOYSA-N 1 0 291.439 3.077 50 30 CGEARO c1csc(CCNC(NC2CCCCC2)=[NH+]C2CC2)c1 ZINC000072271898 345407969 /nfs/dbraw/zinc/40/79/69/345407969.db2.gz SLVNSNZIMXLXLD-UHFFFAOYSA-N 1 0 291.464 3.321 50 30 CGEARO CC(C)(C)[C@@](O)(CC#CC[NH+]1CCCC1)c1ccccc1 ZINC000002269465 368451155 /nfs/dbraw/zinc/45/11/55/368451155.db2.gz ILIJYNTWIPCYLF-LJQANCHMSA-N 1 0 285.431 3.410 50 30 CGEARO C=C(C)[C@@H]1CC=C(C[N@@H+](C)C2CCN(C)CC2)CC1 ZINC000004021449 368526830 /nfs/dbraw/zinc/52/68/30/368526830.db2.gz DYWGCMXMWDNRNI-MRXNPFEDSA-N 1 0 262.441 3.315 50 30 CGEARO [NH2+]=C(Cc1cccc2ccccc21)NOC(=O)c1ccco1 ZINC000004673249 368555903 /nfs/dbraw/zinc/55/59/03/368555903.db2.gz SWCJRRDNSGGHNI-UHFFFAOYSA-N 1 0 294.310 3.105 50 30 CGEARO C=CC[N@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C ZINC000007996680 368572527 /nfs/dbraw/zinc/57/25/27/368572527.db2.gz LGQCVMYAEFTEFN-DQYPLSBCSA-N 1 0 257.377 3.102 50 30 in-vitro CGEARO c1ccc2c(c1)NC(=NC1CCCCC1)C1(CC[NH2+]CC1)N2 ZINC000032918732 368952543 /nfs/dbraw/zinc/95/25/43/368952543.db2.gz KHMXMSVLBXVBTI-UHFFFAOYSA-N 1 0 298.434 3.377 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1CCCNc1snc(Cl)c1C#N ZINC000048546190 369358171 /nfs/dbraw/zinc/35/81/71/369358171.db2.gz ALGLICJCZYNING-SNVBAGLBSA-N 1 0 298.843 3.345 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2c1[nH]c2ccccc2c1CCO ZINC000090729483 370067814 /nfs/dbraw/zinc/06/78/14/370067814.db2.gz YAUKSCGKZYUZRH-GLJUWKHASA-N 1 0 296.414 3.272 50 30 CGEARO C#CC[NH2+][C@@H](C)c1ccc(Oc2cccnc2)c(F)c1 ZINC000095985336 370203323 /nfs/dbraw/zinc/20/33/23/370203323.db2.gz PQMCVKWUIMWTHZ-LBPRGKRZSA-N 1 0 270.307 3.297 50 30 CGEARO CN(C)c1cc([NH+]=C2CCCN2C)c2ccccc2n1 ZINC000252599401 377641251 /nfs/dbraw/zinc/64/12/51/377641251.db2.gz DILXWWLSICRXIU-UHFFFAOYSA-N 1 0 268.364 3.056 50 30 CGEARO N#CCCCC[NH2+][C@H]1CCO[C@@H]1c1ccc(Cl)cc1 ZINC000192064450 130362022 /nfs/dbraw/zinc/36/20/22/130362022.db2.gz JAOIRVKWUHAWEU-LSDHHAIUSA-N 1 0 278.783 3.453 50 30 CGEARO C=CC#CC[N+](CC)(CC)CC#Cc1ccccc1 ZINC000004267008 391921154 /nfs/dbraw/zinc/92/11/54/391921154.db2.gz IZHMBPWHKXGXSX-UHFFFAOYSA-N 1 0 252.381 3.084 50 30 CGEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(C)c1)[C@@H](C)CC ZINC000036098783 391975882 /nfs/dbraw/zinc/97/58/82/391975882.db2.gz IFWOUGAPZXKLJB-WMZOPIPTSA-N 1 0 291.435 3.159 50 30 CGEARO O=C(C[n+]1cccc2ccccc21)c1ccc(F)cc1 ZINC000001766651 169756110 /nfs/dbraw/zinc/75/61/10/169756110.db2.gz XAYAWIOVPYSKGC-UHFFFAOYSA-N 1 0 266.295 3.149 50 30 CGEARO Cc1ccc(C(=O)C[n+]2csc3ccccc32)cc1 ZINC000006273019 170187614 /nfs/dbraw/zinc/18/76/14/170187614.db2.gz HPPSGNXZYWWCMP-UHFFFAOYSA-N 1 0 268.361 3.380 50 30 CGEARO O[C@@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@H]2CCC[C@H]21 ZINC000005044026 304839147 /nfs/dbraw/zinc/83/91/47/304839147.db2.gz WTAZDFHOPHONGU-RLLQIKCJSA-N 1 0 295.426 3.261 50 30 CGEARO C=C(C)C[NH+]1CCC(Oc2c(OC)cccc2OC)CC1 ZINC000069453061 518604670 /nfs/dbraw/zinc/60/46/70/518604670.db2.gz HXTLGNNRCQETPQ-UHFFFAOYSA-N 1 0 291.391 3.123 50 30 CGEARO C=CCOc1ccccc1C[N@H+](C)C[C@H](O)c1ccccc1 ZINC000023280265 344897853 /nfs/dbraw/zinc/89/78/53/344897853.db2.gz PAUZAQGHHPQSEN-SFHVURJKSA-N 1 0 297.398 3.417 50 30 CGEARO COc1ccc2cc(C(=O)/C=C/c3cn(C)cn3)ccc2c1 ZINC000170619849 346195728 /nfs/dbraw/zinc/19/57/28/346195728.db2.gz NSSQGYOVZQGUHQ-SOFGYWHQSA-N 1 0 292.338 3.478 50 30 CGEARO CC(C)[N@H+](C)CC#C[C@](O)(c1ccccc1)C1CCCC1 ZINC000002469648 368456108 /nfs/dbraw/zinc/45/61/08/368456108.db2.gz LFFYCQPMLQBQKV-IBGZPJMESA-N 1 0 285.431 3.408 50 30 CGEARO COc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1 ZINC000002810093 368479899 /nfs/dbraw/zinc/47/98/99/368479899.db2.gz AFMYTDSPXPHOME-UHFFFAOYSA-N 1 0 292.358 3.327 50 30 CGEARO O=[N+](Cc1ccc(Br)o1)Cc1ccccc1 ZINC000012959464 368636707 /nfs/dbraw/zinc/63/67/07/368636707.db2.gz IBNRTPQJFLEKMG-ZSOIEALJSA-N 1 0 280.121 3.172 50 30 CGEARO CC(C)C[C@H](C)[N@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000042582497 369226066 /nfs/dbraw/zinc/22/60/66/369226066.db2.gz SQKJIPBDOOTDQI-AWEZNQCLSA-N 1 0 287.407 3.253 50 30 CGEARO Cc1cc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)on1 ZINC000047273997 369311469 /nfs/dbraw/zinc/31/14/69/369311469.db2.gz CGUKMKULOHGBDY-OAHLLOKOSA-N 1 0 267.332 3.192 50 30 CGEARO N#CCCN(Cc1ccccc1)C[C@H](O)c1cccs1 ZINC000089832595 370047567 /nfs/dbraw/zinc/04/75/67/370047567.db2.gz MXQZVXVZWWMURW-HNNXBMFYSA-N 1 0 286.400 3.197 50 30 CGEARO CC(C)(C#N)c1ccc(-c2ccc(C[NH3+])cn2)cc1 ZINC000426612611 372166517 /nfs/dbraw/zinc/16/65/17/372166517.db2.gz RSVCTEGYKXMLJM-UHFFFAOYSA-N 1 0 251.333 3.008 50 30 CGEARO N#C[C@H]1CCCN(Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150056 376158161 /nfs/dbraw/zinc/15/81/61/376158161.db2.gz XRVSBOWWJPZQAI-CQSZACIVSA-N 1 0 266.344 3.281 50 30 CGEARO CC(=NN1CCN(Cc2ccccc2)CC1)c1ccccc1 ZINC000252640226 377645195 /nfs/dbraw/zinc/64/51/95/377645195.db2.gz YRPSRGOIFMXUQK-UHFFFAOYSA-N 1 0 293.414 3.228 50 30 CGEARO C=CC[N@H+]1C[C@H](C)[C@@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000253387418 377689169 /nfs/dbraw/zinc/68/91/69/377689169.db2.gz GCJXHLAUPMDQPQ-LZWOXQAQSA-N 1 0 273.376 3.128 50 30 CGEARO C=CCn1cc(C[NH2+][C@@H](C)CCc2ccco2)c(C)n1 ZINC000055134204 392097849 /nfs/dbraw/zinc/09/78/49/392097849.db2.gz ORLQKKCWJPYZEC-ZDUSSCGKSA-N 1 0 273.380 3.081 50 30 CGEARO Cc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)c(C)c1 ZINC000004179433 169941135 /nfs/dbraw/zinc/94/11/35/169941135.db2.gz MKOGZGCRFXSCFG-UHFFFAOYSA-O 1 0 291.374 3.383 50 30 CGEARO C=CC[NH2+]CCCOc1ccc(Br)cc1C ZINC000004845283 170029432 /nfs/dbraw/zinc/02/94/32/170029432.db2.gz WWKDTFGTCHIEBA-UHFFFAOYSA-N 1 0 284.197 3.302 50 30 CGEARO Cc1ccccc1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000005016444 170055995 /nfs/dbraw/zinc/05/59/95/170055995.db2.gz CJFNZRYMUIIMFB-GDNBJRDFSA-N 1 0 256.261 3.164 50 30 CGEARO Cc1cc[n+](CC(=O)c2ccc(C#N)cc2)c2ccccc12 ZINC000005681125 170127898 /nfs/dbraw/zinc/12/78/98/170127898.db2.gz ZIGUXSRECABFIZ-UHFFFAOYSA-N 1 0 287.342 3.190 50 30 CGEARO Cc1ccc(-c2cc[n+](CC(=O)c3ccccc3)cn2)cc1 ZINC000006277692 170188054 /nfs/dbraw/zinc/18/80/54/170188054.db2.gz OPHHDAKYQLYKIH-UHFFFAOYSA-N 1 0 289.358 3.227 50 30 CGEARO Cc1ccc(-c2ccc(C(C)(C)C#N)cc2)c(N)n1 ZINC000534585864 328315217 /nfs/dbraw/zinc/31/52/17/328315217.db2.gz QRTZKIXMFLFESG-UHFFFAOYSA-N 1 0 251.333 3.440 50 30 CGEARO C=C(C)COc1cccc(C[NH2+][C@H](C)Cc2cc(C)n[nH]2)c1 ZINC000055060916 518618378 /nfs/dbraw/zinc/61/83/78/518618378.db2.gz QZCQEDFSQAYEPG-CQSZACIVSA-N 1 0 299.418 3.394 50 30 CGEARO C=C(C)C[C@H](C)C(=O)N1CCCC[C@H]1[C@@H](C)C[NH+](C)C ZINC000585128383 799678707 /nfs/dbraw/zinc/67/87/07/799678707.db2.gz ZTLCGGPNYZYRSO-JYJNAYRXSA-N 1 0 280.456 3.168 50 30 CGEARO C=CCOc1ccc(Cl)cc1C[N@H+]1CCC[C@@H](O)CC1 ZINC000820494546 800454531 /nfs/dbraw/zinc/45/45/31/800454531.db2.gz NDXNPJNFKNIFJJ-OAHLLOKOSA-N 1 0 295.810 3.252 50 30 CGEARO C=CCn1cc(C(=O)C(C)(C)[NH+](C)C)c2ccccc21 ZINC000034222359 344938672 /nfs/dbraw/zinc/93/86/72/344938672.db2.gz DJVJLFHDPWPFKW-UHFFFAOYSA-N 1 0 270.376 3.350 50 30 CGEARO CCCC[NH+]1CCC(C#N)(Nc2ccccc2)CC1 ZINC000002334701 368451872 /nfs/dbraw/zinc/45/18/72/368451872.db2.gz UATXYMQIUKCAHT-UHFFFAOYSA-N 1 0 257.381 3.257 50 30 CGEARO C=CCc1cc(OC)ccc1OCCCC[NH+](C)C ZINC000002823736 368479767 /nfs/dbraw/zinc/47/97/67/368479767.db2.gz UDACHQIKWZNSJK-UHFFFAOYSA-N 1 0 263.381 3.144 50 30 CGEARO CC1CC[NH+](CC#CCOc2ccc(Cl)cc2)CC1 ZINC000002862717 368482680 /nfs/dbraw/zinc/48/26/80/368482680.db2.gz MIRPUNPRYRNEGW-UHFFFAOYSA-N 1 0 277.795 3.454 50 30 CGEARO C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1ccccc1 ZINC000003131041 368492457 /nfs/dbraw/zinc/49/24/57/368492457.db2.gz NYMFKXCLVBTRCF-NSHDSACASA-N 1 0 291.168 3.181 50 30 CGEARO C=CC[NH2+]CCOCCOc1cc(C)cc(C(C)C)c1 ZINC000003460806 368508405 /nfs/dbraw/zinc/50/84/05/368508405.db2.gz AGIUETKWPZTUTR-UHFFFAOYSA-N 1 0 277.408 3.289 50 30 CGEARO C[n+]1cccc(C(=O)/C=C\c2ccccc2Cl)c1 ZINC000004566895 368551036 /nfs/dbraw/zinc/55/10/36/368551036.db2.gz XVZWKARZVPKWFH-HJWRWDBZSA-N 1 0 258.728 3.061 50 30 CGEARO N#Cc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2cccn2)c1 ZINC000065374348 369670409 /nfs/dbraw/zinc/67/04/09/369670409.db2.gz RJAQAEKOUFCCOO-GOSISDBHSA-N 1 0 294.402 3.200 50 30 CGEARO N#CCCCC[N@H+]1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000076107618 369930894 /nfs/dbraw/zinc/93/08/94/369930894.db2.gz HSSVFUURTMJIRB-DLBZAZTESA-N 1 0 272.392 3.268 50 30 CGEARO N#CCSCCC[NH2+]C1(c2nccs2)CCCC1 ZINC000089885326 370049100 /nfs/dbraw/zinc/04/91/00/370049100.db2.gz NYXYBHOIVCIRDZ-UHFFFAOYSA-N 1 0 281.450 3.149 50 30 CGEARO N#C[C@H]1CCC[C@H]([NH2+]Cc2ccc(Cn3ccnc3)cc2)C1 ZINC000170081288 372634966 /nfs/dbraw/zinc/63/49/66/372634966.db2.gz HQEILDBGHWNEFM-ROUUACIJSA-N 1 0 294.402 3.103 50 30 CGEARO COc1ccccc1C[C@@H]1CCCN1C[C@@H](C#N)CCC#N ZINC000195530197 376111956 /nfs/dbraw/zinc/11/19/56/376111956.db2.gz UUUOJHWMNGLGBZ-WBVHZDCISA-N 1 0 297.402 3.146 50 30 CGEARO O=C(C[n+]1csc2ccccc21)c1ccccc1 ZINC000001593411 169720983 /nfs/dbraw/zinc/72/09/83/169720983.db2.gz VPWBDOGNLNKEOZ-UHFFFAOYSA-N 1 0 254.334 3.072 50 30 CGEARO C[C@@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1cccnc1 ZINC000025365380 391949814 /nfs/dbraw/zinc/94/98/14/391949814.db2.gz OISRLWJOMWKKOP-OAHLLOKOSA-N 1 0 294.402 3.282 50 30 CGEARO C=CCOC[C@@H](O)C[N@H+](Cc1cc(C)ccc1C)C(C)C ZINC000036103876 391975957 /nfs/dbraw/zinc/97/59/57/391975957.db2.gz SZPNNRDKGWVFSG-SFHVURJKSA-N 1 0 291.435 3.077 50 30 CGEARO CC[NH+](CC)CC#C[C@@](O)(c1ccccc1)C1CCCC1 ZINC000004832218 170026246 /nfs/dbraw/zinc/02/62/46/170026246.db2.gz KVFHDCLVCIXBDE-LJQANCHMSA-N 1 0 285.431 3.410 50 30 CGEARO C=CC[NH2+]Cc1cc(Cl)c(OCC=C)c(OC)c1 ZINC000006703736 170230476 /nfs/dbraw/zinc/23/04/76/170230476.db2.gz GIJXGQCDQHCILU-UHFFFAOYSA-N 1 0 267.756 3.189 50 30 CGEARO CC(C)Cc1ccc([C@@H](C)[NH2+][C@@H](C)C(=O)NC(N)=O)cc1 ZINC000038386208 174140550 /nfs/dbraw/zinc/14/05/50/174140550.db2.gz AXJQUGKPNBJJSQ-NEPJUHHUSA-N 1 0 291.395 3.373 50 30 CGEARO N#CC[C@@H]1C[C@H]2[C@H](CCC[C@@H]2[NH2+]C2CCCCC2)O1 ZINC000685939728 544110095 /nfs/dbraw/zinc/11/00/95/544110095.db2.gz NCVRZNKCIOODAH-WCVJEAGWSA-N 1 0 262.397 3.149 50 30 CGEARO O=C1C[C@H](c2ccccc2)CC2=[NH+][C@H]3CCCC[C@H]3NC=C12 ZINC000250818777 280273774 /nfs/dbraw/zinc/27/37/74/280273774.db2.gz QHHVMULABNCBPL-OIISXLGYSA-N 1 0 294.398 3.372 50 30 CGEARO Cc1nc2ccccc2n1CC[NH2+][C@@H](C)CC(C)(C)C#N ZINC000863983885 629721254 /nfs/dbraw/zinc/72/12/54/629721254.db2.gz MJEGITGNOXPHSP-ZDUSSCGKSA-N 1 0 284.407 3.263 50 30 CGEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H](c2c[nH]c3ncccc23)C1 ZINC000585133581 799678825 /nfs/dbraw/zinc/67/88/25/799678825.db2.gz MMMFPBDBPOIVKE-CABCVRRESA-N 1 0 299.418 3.069 50 30 CGEARO CC(C)[C@@H](CNc1cnccc1C#N)[NH+]1CCC(C)CC1 ZINC000094135353 345896151 /nfs/dbraw/zinc/89/61/51/345896151.db2.gz SLUIVAPJOWVOCL-QGZVFWFLSA-N 1 0 286.423 3.122 50 30 CGEARO N#Cc1cc(CN2CCC[C@H]2c2ccncc2)ccc1F ZINC000153884400 188109950 /nfs/dbraw/zinc/10/99/50/188109950.db2.gz AUMCBEPVXHNRFV-KRWDZBQOSA-N 1 0 281.334 3.429 50 30 CGEARO C#C[C@@](CC[NH+]1CCCCC1)(OC)c1ccccc1 ZINC000002478570 368455560 /nfs/dbraw/zinc/45/55/60/368455560.db2.gz QYOQSDDGMRFXST-KRWDZBQOSA-N 1 0 257.377 3.038 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccccc2-c2ccccn2)cc1 ZINC000002565348 368465173 /nfs/dbraw/zinc/46/51/73/368465173.db2.gz ASEQDHWYQXCECG-UHFFFAOYSA-N 1 0 289.358 3.227 50 30 CGEARO O=C1C[C@H](c2ccccc2)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12 ZINC000005342918 368561197 /nfs/dbraw/zinc/56/11/97/368561197.db2.gz QHHVMULABNCBPL-PVAVHDDUSA-N 1 0 294.398 3.372 50 30 CGEARO CC(C)(C)c1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004542506 368551026 /nfs/dbraw/zinc/55/10/26/368551026.db2.gz LTALHIFDBQDSHJ-UHFFFAOYSA-N 1 0 299.350 3.063 50 30 CGEARO N#CCCCC[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000057598208 369542049 /nfs/dbraw/zinc/54/20/49/369542049.db2.gz NCCFGPPIFAAMOO-OAHLLOKOSA-N 1 0 286.375 3.289 50 30 CGEARO COCCC[C@@H]1CCCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000065426520 369676136 /nfs/dbraw/zinc/67/61/36/369676136.db2.gz LVCZRNFUZUZSGN-KRWDZBQOSA-N 1 0 272.392 3.339 50 30 CGEARO C=CC[C@H](C)[C@@H](C)[NH2+]C1CCN(CC(=C)C)CC1 ZINC000095422051 370188138 /nfs/dbraw/zinc/18/81/38/370188138.db2.gz XLIHSVFINWTQGV-LSDHHAIUSA-N 1 0 250.430 3.217 50 30 CGEARO CC1(C)[C@@H]2C[C@](C)([NH2+]Cc3ccccc3)/C(=N\O)C[C@@H]21 ZINC000251103321 377573962 /nfs/dbraw/zinc/57/39/62/377573962.db2.gz ATJXSBVUUDVVKY-ZTIQNTQESA-N 1 0 272.392 3.431 50 30 CGEARO N#Cc1ccc(N2CC[C@@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)cc1 ZINC000269389615 378215057 /nfs/dbraw/zinc/21/50/57/378215057.db2.gz BZUIMZJWIXUXRD-MAUKXSAKSA-N 1 0 281.403 3.011 50 30 CGEARO CC(C)[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1nnc2ccccn21 ZINC000252508504 393123984 /nfs/dbraw/zinc/12/39/84/393123984.db2.gz XOHVNXQZUBORIU-FMKPAKJESA-N 1 0 297.406 3.098 50 30 CGEARO C=CCc1ccc(OCC[NH2+][C@@H](C)CC)c(OC)c1 ZINC000002825449 169835490 /nfs/dbraw/zinc/83/54/90/169835490.db2.gz SDYZHFOFXKKTJA-ZDUSSCGKSA-N 1 0 263.381 3.191 50 30 CGEARO COc1cccc(C(=O)C[n+]2ccc3ccccc3c2)c1 ZINC000005671076 170126423 /nfs/dbraw/zinc/12/64/23/170126423.db2.gz NVWHETOBSUXHPR-UHFFFAOYSA-N 1 0 278.331 3.019 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1 ZINC000005682498 170128143 /nfs/dbraw/zinc/12/81/43/170128143.db2.gz IFPYPKITAGIUSD-UHFFFAOYSA-N 1 0 295.387 3.289 50 30 CGEARO COCC#CC[NH+]1CCC(c2c(C)[nH]c3ccccc32)CC1 ZINC000095441666 274016867 /nfs/dbraw/zinc/01/68/67/274016867.db2.gz BPPHKOAWLZMROY-UHFFFAOYSA-N 1 0 296.414 3.306 50 30 CGEARO C=CCOc1ccc(C[NH2+]C2CCC(O)CC2)cc1Cl ZINC000066969759 519033898 /nfs/dbraw/zinc/03/38/98/519033898.db2.gz YOMDDDAJFMWKOE-UHFFFAOYSA-N 1 0 295.810 3.298 50 30 CGEARO CCCCCC(=CN=NC(N)=[NH2+])Cc1ccccc1 ZINC000017324682 519921217 /nfs/dbraw/zinc/92/12/17/519921217.db2.gz HTRMCBGZDPWOAH-JOEZZVDMSA-N 1 0 258.369 3.119 50 30 CGEARO C=CC[NH2+]CCOc1ccc(Cl)cc1Br ZINC000003460599 368507788 /nfs/dbraw/zinc/50/77/88/368507788.db2.gz ATPOCMRTRLPDLV-UHFFFAOYSA-N 1 0 290.588 3.257 50 30 CGEARO C=CCC(O)(CC=C)C[NH2+]CC[C@H](C)CCCC(C)(C)O ZINC000032537457 368934454 /nfs/dbraw/zinc/93/44/54/368934454.db2.gz IVUSDQNZHOZQNJ-MRXNPFEDSA-N 1 0 297.483 3.427 50 30 CGEARO CS/C(=[NH+]\Cc1ccco1)N1C[C@H](C)C[C@@H](C)C1 ZINC000032937389 368954111 /nfs/dbraw/zinc/95/41/11/368954111.db2.gz MLNAIGBVMQKLCU-LFPJIICWSA-N 1 0 266.410 3.477 50 30 CGEARO CCCCCCCCCCCCCC#C[C@@H](O)[C@@H]([NH3+])CO ZINC000049881744 369420215 /nfs/dbraw/zinc/42/02/15/369420215.db2.gz YJXGFSAKPYAXAY-ZWKOTPCHSA-N 1 0 297.483 3.371 50 30 CGEARO CN(C)[C@H](C[NH2+]Cc1cccc(C#N)c1)c1cccc(F)c1 ZINC000053095699 369477976 /nfs/dbraw/zinc/47/79/76/369477976.db2.gz PHTUHUGWINGDLQ-GOSISDBHSA-N 1 0 297.377 3.090 50 30 CGEARO CCn1cc(C[NH+]2CCC(c3ccncc3)CC2)cc1C#N ZINC000072474546 369821193 /nfs/dbraw/zinc/82/11/93/369821193.db2.gz VTOFDQZFQMGYOP-UHFFFAOYSA-N 1 0 294.402 3.154 50 30 CGEARO C[C@H]1CC[N@H+](CCCOc2ccc(C#N)cc2)C[C@H]1C ZINC000103408271 370327871 /nfs/dbraw/zinc/32/78/71/370327871.db2.gz HWZLSEBEJBYUHX-LSDHHAIUSA-N 1 0 272.392 3.305 50 30 CGEARO CN1CCc2c1nc1ccccc1c2[NH+]=C1CCCCN1C ZINC000252642557 377644513 /nfs/dbraw/zinc/64/45/13/377644513.db2.gz ZNRDRHJCLKIHSF-UHFFFAOYSA-N 1 0 294.402 3.373 50 30 CGEARO Cc1cc([NH+]=CN(C)C)n(-c2nc3ccccc3s2)n1 ZINC000254798980 377712764 /nfs/dbraw/zinc/71/27/64/377712764.db2.gz XHVSFSFYNLBTRJ-UHFFFAOYSA-N 1 0 285.376 3.012 50 30 CGEARO C[C@H]([NH2+]C1CCC(C#N)CC1)[C@H](c1ccccc1)N(C)C ZINC000585116991 378397310 /nfs/dbraw/zinc/39/73/10/378397310.db2.gz OMDWQTQCZDBJFN-HRSCSKTISA-N 1 0 285.435 3.350 50 30 CGEARO CC1(C#N)CC[NH+](CCCOCc2ccccc2)CC1 ZINC000273446525 378745477 /nfs/dbraw/zinc/74/54/77/378745477.db2.gz XHDFOJQGSUGIPT-UHFFFAOYSA-N 1 0 272.392 3.219 50 30 CGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(C)s1)CC(C)C ZINC000036100984 391974659 /nfs/dbraw/zinc/97/46/59/391974659.db2.gz DHSRQOLGZLDUFR-OAHLLOKOSA-N 1 0 297.464 3.078 50 30 CGEARO C=CC[C@H](CC)NC(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000328587863 392676629 /nfs/dbraw/zinc/67/66/29/392676629.db2.gz CIBPXGNRNKWBEN-JKSUJKDBSA-N 1 0 293.455 3.205 50 30 CGEARO CC1(C#N)CC[NH+](Cc2cccc(Cn3cccn3)c2)CC1 ZINC000670441935 543154623 /nfs/dbraw/zinc/15/46/23/543154623.db2.gz VHIARQLCMWYHTK-UHFFFAOYSA-N 1 0 294.402 3.057 50 30 CGEARO C=CCc1cc(C[N@H+](C)C[C@@H]2CCCO2)ccc1OC ZINC000670449524 543155649 /nfs/dbraw/zinc/15/56/49/543155649.db2.gz WPPZRMCETCTUAV-INIZCTEOSA-N 1 0 275.392 3.035 50 30 CGEARO N#Cc1ccccc1NC(=O)C[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 ZINC000006588002 170216756 /nfs/dbraw/zinc/21/67/56/170216756.db2.gz HIAUFHSJARSAHS-GDBMZVCRSA-N 1 0 297.402 3.009 50 30 CGEARO N#Cc1cccc(C[N@@H+]2C[C@H]3[C@@H](C2)C2CCC3CC2)c1 ZINC000071761217 176261077 /nfs/dbraw/zinc/26/10/77/176261077.db2.gz IZOYGPLDDHBRSA-OWCVQMPJSA-N 1 0 266.388 3.426 50 30 CGEARO C[C@H](CNc1oc(C(C)(C)C)nc1C#N)[NH+]1CCCCC1 ZINC000072238470 176347302 /nfs/dbraw/zinc/34/73/02/176347302.db2.gz POJOMIHOWHRGAT-GFCCVEGCSA-N 1 0 290.411 3.130 50 30 CGEARO C[C@@H]1CC[C@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1 ZINC000004184541 534243225 /nfs/dbraw/zinc/24/32/25/534243225.db2.gz DPGGKDIWMDCOAY-BZUAXINKSA-N 1 0 282.448 3.232 50 30 CGEARO CCCCN(C)/C=[NH+]/c1c(C#N)cnn1-c1ccc(C)cc1 ZINC000017440366 520365959 /nfs/dbraw/zinc/36/59/59/520365959.db2.gz JTQVOPSERLCDLF-CPNJWEJPSA-N 1 0 295.390 3.444 50 30 CGEARO C=C(C)C[NH2+][C@@H](C)c1ccc(-c2cncnc2)cc1 ZINC000096492212 526626983 /nfs/dbraw/zinc/62/69/83/526626983.db2.gz QCDAVODTMFTNAL-ZDUSSCGKSA-N 1 0 253.349 3.370 50 30 CGEARO C=CCN(Cc1ccc(C)cc1)C(=O)[C@@H]([NH2+]C)[C@@H](C)CC ZINC001506406970 937989968 /nfs/dbraw/zinc/98/99/68/937989968.db2.gz SIAGLYWYQGLNOZ-RDJZCZTQSA-N 1 0 288.435 3.144 50 30 CGEARO c1c2ccccc2oc1CNC(=[NH+]C1CC1)N1CCCC1 ZINC000072271874 345408120 /nfs/dbraw/zinc/40/81/20/345408120.db2.gz AIQOSINKCDZDPN-UHFFFAOYSA-N 1 0 283.375 3.137 50 30 CGEARO COc1ccc(CC/[NH+]=C/c2ccccc2)cc1OC ZINC000075261044 345498508 /nfs/dbraw/zinc/49/85/08/345498508.db2.gz HEYKSOUNCDDROU-QGOAFFKASA-N 1 0 269.344 3.365 50 30 CGEARO Cc1cc2ccccc2c[n+]1CC(=O)c1ccc(F)cc1 ZINC000001666174 368427560 /nfs/dbraw/zinc/42/75/60/368427560.db2.gz WVUNERNQJMVGAD-UHFFFAOYSA-N 1 0 280.322 3.458 50 30 CGEARO CC[N@H+](CC(=O)c1ccc(C#N)cc1)C1CCCCC1 ZINC000003286784 368500209 /nfs/dbraw/zinc/50/02/09/368500209.db2.gz QHPCSAHYTJDXEL-UHFFFAOYSA-N 1 0 270.376 3.396 50 30 CGEARO Cc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)c(C)c2)cc1 ZINC000012655318 368622189 /nfs/dbraw/zinc/62/21/89/368622189.db2.gz UVOPJFUTHNDTBB-UHFFFAOYSA-N 1 0 282.343 3.089 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1cc(OC)c(OC)cc1OC ZINC000023282023 368820156 /nfs/dbraw/zinc/82/01/56/368820156.db2.gz YRLIJXMKCAOQHF-UHFFFAOYSA-N 1 0 279.380 3.110 50 30 CGEARO C=CC[N@H+](Cc1ccccc1)Cc1ccnc(N(C)C)c1 ZINC000096007209 370202243 /nfs/dbraw/zinc/20/22/43/370202243.db2.gz YOWDAEQMRQYUOV-UHFFFAOYSA-N 1 0 281.403 3.336 50 30 CGEARO C=CC[C@@H](C)[NH2+][C@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000167464807 372596332 /nfs/dbraw/zinc/59/63/32/372596332.db2.gz WLCNACCXIWJIRP-KGLIPLIRSA-N 1 0 282.428 3.330 50 30 CGEARO N#C[C@@H]1CCC[C@H]([NH2+]Cc2ccc(Cn3ccnc3)cc2)C1 ZINC000170081293 372635005 /nfs/dbraw/zinc/63/50/05/372635005.db2.gz HQEILDBGHWNEFM-MSOLQXFVSA-N 1 0 294.402 3.103 50 30 CGEARO C=C(C)CC[N@@H+]1CCC[C@H](C(=O)Nc2cccc(C)n2)C1 ZINC000170599659 372641588 /nfs/dbraw/zinc/64/15/88/372641588.db2.gz BHHVRUCDYNHZOB-HNNXBMFYSA-N 1 0 287.407 3.007 50 30 CGEARO COCCC[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1 ZINC000214989584 376144181 /nfs/dbraw/zinc/14/41/81/376144181.db2.gz CVJZGQHMIOCKHJ-OAHLLOKOSA-N 1 0 272.392 3.197 50 30 CGEARO C=CC[N@H+]1CC[C@@](OC(=O)CC)(c2ccccc2)[C@@H]1C ZINC000216001963 376157151 /nfs/dbraw/zinc/15/71/51/376157151.db2.gz NRNQVJYBJWYAOG-YOEHRIQHSA-N 1 0 273.376 3.115 50 30 CGEARO [NH2+]=C(NOC(=O)Oc1ccccc1)c1ccc(Cl)cc1 ZINC000004845155 260016464 /nfs/dbraw/zinc/01/64/64/260016464.db2.gz NHVOJXCYLZOHLE-UHFFFAOYSA-N 1 0 290.706 3.176 50 30 CGEARO CCn1cc(C[N@@H+]2CC[C@@H](Oc3ccccc3)C2)cc1C#N ZINC000670441084 543154697 /nfs/dbraw/zinc/15/46/97/543154697.db2.gz MYBZMNCSSDZORC-GOSISDBHSA-N 1 0 295.386 3.033 50 30 CGEARO Cc1ccc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 ZINC000004530183 169978478 /nfs/dbraw/zinc/97/84/78/169978478.db2.gz IAQGDUKTKSORTG-USXIJHARSA-N 1 0 290.427 3.287 50 30 CGEARO CCCCCCC(=NNC(N)=[NH2+])c1cccc(C)c1 ZINC000004760427 170012624 /nfs/dbraw/zinc/01/26/24/170012624.db2.gz KXEPVZBOCKBCRV-NBVRZTHBSA-N 1 0 260.385 3.153 50 30 CGEARO c1csc(C/[NH+]=C2\SC[C@H]3CCCCN23)c1 ZINC000013148129 170536964 /nfs/dbraw/zinc/53/69/64/170536964.db2.gz DOTLZQHKZGKFNC-JBEXSADBSA-N 1 0 252.408 3.205 50 30 CGEARO C=C(C)CN(CC)C(=O)C[N@H+](C)[C@H]1CCc2ccccc21 ZINC000040050000 174185050 /nfs/dbraw/zinc/18/50/50/174185050.db2.gz PITJLBGIIMUWEC-KRWDZBQOSA-N 1 0 286.419 3.030 50 30 CGEARO C[NH+](C)CC#CC[C@](O)(c1ccccc1)C1CCCC1 ZINC000001821192 289072378 /nfs/dbraw/zinc/07/23/78/289072378.db2.gz VGBUONASMZMEIK-SFHVURJKSA-N 1 0 271.404 3.020 50 30 CGEARO CC[N@@H+]1CCC[C@@H]1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000299794367 328298550 /nfs/dbraw/zinc/29/85/50/328298550.db2.gz IPXCEBZFKVYTHZ-GOSISDBHSA-N 1 0 297.446 3.028 50 30 CGEARO CC[NH+](CC)CC#C[C@](C)(OCCC#N)c1ccccc1 ZINC000005794501 798836954 /nfs/dbraw/zinc/83/69/54/798836954.db2.gz YUZKKWSDRIRJLC-SFHVURJKSA-N 1 0 284.403 3.177 50 30 CGEARO C=C(C)[C@@H]1CC=C(C[NH2+]CCCn2ccnc2C)CC1 ZINC000952867254 800684820 /nfs/dbraw/zinc/68/48/20/800684820.db2.gz KSKNCGBQWXUAFE-QGZVFWFLSA-N 1 0 273.424 3.474 50 30 CGEARO C=CCn1cc(C[NH2+]CC2(CC(C)C)CCC2)cn1 ZINC000952961426 800688324 /nfs/dbraw/zinc/68/83/24/800688324.db2.gz OOOANMSUQLXLFQ-UHFFFAOYSA-N 1 0 261.413 3.375 50 30 CGEARO C=CCC[NH+]1CCC2(C[C@H](c3ccccc3)C(=O)N2C)CC1 ZINC000095507106 185000399 /nfs/dbraw/zinc/00/03/99/185000399.db2.gz UOIODPJJQLATLJ-QGZVFWFLSA-N 1 0 298.430 3.043 50 30 CGEARO CC[C@@H](NC(NC1CC1)=[NH+]C)c1ccc(Cl)s1 ZINC000071908659 345405332 /nfs/dbraw/zinc/40/53/32/345405332.db2.gz LQAAICWELSHEAY-SECBINFHSA-N 1 0 271.817 3.180 50 30 CGEARO C=CC[N@H+]1CC[C@](OC(=O)CC)(c2ccccc2)[C@H]1C ZINC000095882831 345901168 /nfs/dbraw/zinc/90/11/68/345901168.db2.gz NRNQVJYBJWYAOG-RHSMWYFYSA-N 1 0 273.376 3.115 50 30 CGEARO C[C@H]1CCCC[N@@H+]1C[C@H]1CCCN(c2cnccc2C#N)C1 ZINC000110710809 345946334 /nfs/dbraw/zinc/94/63/34/345946334.db2.gz PKFFXUREOIXTJB-JKSUJKDBSA-N 1 0 298.434 3.044 50 30 CGEARO C=CC[C@]1(CO)CCC[N@H+](Cc2cccc(C=C)c2)C1 ZINC000091548150 180187405 /nfs/dbraw/zinc/18/74/05/180187405.db2.gz CLGPOYHISNIYME-SFHVURJKSA-N 1 0 271.404 3.480 50 30 CGEARO CCCCC[C@H]1C[C@@H](CC#CC[NH+](CC)CC)C(=O)O1 ZINC000001837404 368439334 /nfs/dbraw/zinc/43/93/34/368439334.db2.gz FYWHTUXWLBHVDP-CVEARBPZSA-N 1 0 279.424 3.234 50 30 biogenic CGEARO N#Cc1cccc(C(=O)c2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000002514552 368459533 /nfs/dbraw/zinc/45/95/33/368459533.db2.gz WPVDKDPWWHGISC-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO C=CC[NH2+]CCOCCOc1ccc(C(C)C)c(C)c1 ZINC000003001094 368488239 /nfs/dbraw/zinc/48/82/39/368488239.db2.gz GUYUEEGMLWYZOA-UHFFFAOYSA-N 1 0 277.408 3.289 50 30 CGEARO CC(C)(C)C(=O)C[n+]1cc(-c2ccccc2)n2c1CCC2 ZINC000016973825 368723884 /nfs/dbraw/zinc/72/38/84/368723884.db2.gz YACVKXLBYFTOQP-UHFFFAOYSA-N 1 0 283.395 3.004 50 30 CGEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC1CC1 ZINC000036102429 369009068 /nfs/dbraw/zinc/00/90/68/369009068.db2.gz SVKPXTPBYHBQHE-KRWDZBQOSA-N 1 0 289.419 3.234 50 30 CGEARO COc1cccc(C[C@@H]2CCC[N@@H+]2CCCC#N)c1 ZINC000069420553 369758956 /nfs/dbraw/zinc/75/89/56/369758956.db2.gz ODEZPRGNRYLLML-HNNXBMFYSA-N 1 0 258.365 3.006 50 30 CGEARO N#CCCCC[N@H+]1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000096409571 370211675 /nfs/dbraw/zinc/21/16/75/370211675.db2.gz FEGMDGYBJJZTSM-UHFFFAOYSA-N 1 0 288.235 3.497 50 30 CGEARO C=CC[C@@H](C)[C@H](C)[NH2+]C1CCN(CC(=C)C)CC1 ZINC000095422054 370188284 /nfs/dbraw/zinc/18/82/84/370188284.db2.gz XLIHSVFINWTQGV-CABCVRRESA-N 1 0 250.430 3.217 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@@H](C)[C@H](O)c2ccccc2)cc1 ZINC000020312625 391940012 /nfs/dbraw/zinc/94/00/12/391940012.db2.gz VAQKOWPYVDXHCP-KXBFYZLASA-N 1 0 297.398 3.463 50 30 CGEARO COc1ccc(CC[NH2+]CC(C)(C)CCC#N)cc1OC ZINC000071921694 397640223 /nfs/dbraw/zinc/64/02/23/397640223.db2.gz YLKATTNZJGBNCM-UHFFFAOYSA-N 1 0 290.407 3.166 50 30 CGEARO CC1CC[NH+](CCCCOc2ccccc2C#N)CC1 ZINC000004841159 170027753 /nfs/dbraw/zinc/02/77/53/170027753.db2.gz LNKBZQSLINSFRY-UHFFFAOYSA-N 1 0 272.392 3.449 50 30 CGEARO COc1ccc(OC)c([C@@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000022817421 171399744 /nfs/dbraw/zinc/39/97/44/171399744.db2.gz DOUSIUHVPPCTRP-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO N#Cc1cccnc1NCc1cccc(C[NH+]2CCCC2)c1 ZINC000025502843 171459195 /nfs/dbraw/zinc/45/91/95/171459195.db2.gz VLERNOKLHFVMAI-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO C[C@@H]([NH2+]Cc1cc(C#CCO)cs1)C1=CCCCC1 ZINC000952981108 636777005 /nfs/dbraw/zinc/77/70/05/636777005.db2.gz LVULTOVPTDLEMD-CYBMUJFWSA-N 1 0 275.417 3.070 50 30 CGEARO CC[C@H]1C[N@H+](CC(CC)(CC)CCC#N)CCN1C ZINC000199299226 927265582 /nfs/dbraw/zinc/26/55/82/927265582.db2.gz YYDHPXQKOFFEMV-HNNXBMFYSA-N 1 0 265.445 3.123 50 30 CGEARO CCCC[NH+]=C(NCC1(c2ccccc2)CC1)NC(C)C ZINC000072283274 345408124 /nfs/dbraw/zinc/40/81/24/345408124.db2.gz INQWGURHXURREE-UHFFFAOYSA-N 1 0 287.451 3.462 50 30 CGEARO C[NH+](C)CC#CCOC(c1ccccc1)c1ccccc1 ZINC000001821071 368439296 /nfs/dbraw/zinc/43/92/96/368439296.db2.gz MCJZKLMMCDJYFD-UHFFFAOYSA-N 1 0 279.383 3.358 50 30 CGEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccc2c(c1)CCC2 ZINC000002765030 368476928 /nfs/dbraw/zinc/47/69/28/368476928.db2.gz OKHRLJXLCOMERB-UHFFFAOYSA-N 1 0 286.419 3.402 50 30 CGEARO C=CC[NH2+]CCOCCOc1cc(C)ccc1C(C)(C)C ZINC000003461696 368507910 /nfs/dbraw/zinc/50/79/10/368507910.db2.gz FMEOKPJIQLHJCJ-UHFFFAOYSA-N 1 0 291.435 3.464 50 30 CGEARO COCC[N@H+](Cc1cccs1)Cc1ccc(C#N)cc1 ZINC000053099283 369478590 /nfs/dbraw/zinc/47/85/90/369478590.db2.gz MFAQFZIZWVQHFM-UHFFFAOYSA-N 1 0 286.400 3.268 50 30 CGEARO NC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2F)CC1 ZINC000082138045 369999853 /nfs/dbraw/zinc/99/98/53/369999853.db2.gz FPSNZUDPBMZPRF-UHFFFAOYSA-N 1 0 293.342 3.051 50 30 CGEARO NC(=O)[C@@H]1CCC[C@H](/N=C/c2c(O)ccc3ccccc32)C1 ZINC000130119270 371011314 /nfs/dbraw/zinc/01/13/14/371011314.db2.gz DZIYUTZKBHACON-NRGQBJHJSA-N 1 0 296.370 3.008 50 30 CGEARO C[C@@H]([NH2+]C1CCC(C#N)CC1)[C@H](c1ccccc1)N(C)C ZINC000585116994 378397437 /nfs/dbraw/zinc/39/74/37/378397437.db2.gz OMDWQTQCZDBJFN-VSVYTNTFSA-N 1 0 285.435 3.350 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@H](C)[C@H](O)c2ccccc2)cc1 ZINC000020312620 391939562 /nfs/dbraw/zinc/93/95/62/391939562.db2.gz VAQKOWPYVDXHCP-BEFAXECRSA-N 1 0 297.398 3.463 50 30 CGEARO CC1=CCC[C@H](C)[C@H]1C[N@H+](CCC#N)C[C@H]1CCOC1 ZINC000252539504 393124472 /nfs/dbraw/zinc/12/44/72/393124472.db2.gz ODFYCODYORYLRZ-BBWFWOEESA-N 1 0 276.424 3.231 50 30 CGEARO N#Cc1ccc(C(=O)c2ccccc2C[NH+]2CCCC2)cc1 ZINC000002515550 169799109 /nfs/dbraw/zinc/79/91/09/169799109.db2.gz REXBWDZEPYPRCA-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO C[S+](C)c1c(-c2ccccc2)nc2ccccn21 ZINC000005071724 274655062 /nfs/dbraw/zinc/65/50/62/274655062.db2.gz NNWYALDQWUUQMH-UHFFFAOYSA-N 1 0 255.366 3.238 50 30 CGEARO C=CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@@H]21 ZINC000004043167 277872653 /nfs/dbraw/zinc/87/26/53/277872653.db2.gz CSHHGJGWKOPDNO-XSDHEKCYSA-N 1 0 289.419 3.076 50 30 biogenic CGEARO CC[NH+](CC)CC#CC[C@@](O)(c1ccccc1)C(C)C ZINC000096194463 279086302 /nfs/dbraw/zinc/08/63/02/279086302.db2.gz VYEAWZJBQMVIDW-SFHVURJKSA-N 1 0 273.420 3.266 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO ZINC000004127858 566890250 /nfs/dbraw/zinc/89/02/50/566890250.db2.gz YAUKSCGKZYUZRH-PMUMKWKESA-N 1 0 296.414 3.272 50 30 CGEARO CCc1ccsc1CNC(=[NH2+])NC1CCCCC1 ZINC000087002225 636786812 /nfs/dbraw/zinc/78/68/12/636786812.db2.gz ZVWRIPPATVOLHA-UHFFFAOYSA-N 1 0 265.426 3.048 50 30 CGEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1 ZINC000001667622 368429068 /nfs/dbraw/zinc/42/90/68/368429068.db2.gz UVNDTFNXCYXKAH-UHFFFAOYSA-N 1 0 278.331 3.019 50 30 CGEARO C[N@H+](CCOc1ccc(C#N)cc1)Cc1ccccc1F ZINC000042268115 369210552 /nfs/dbraw/zinc/21/05/52/369210552.db2.gz YUBLGKABQXBPOK-UHFFFAOYSA-N 1 0 284.334 3.208 50 30 CGEARO C[C@H]1CCCC[N@@H+]1CCCNc1snc(Cl)c1C#N ZINC000048546193 369358341 /nfs/dbraw/zinc/35/83/41/369358341.db2.gz ALGLICJCZYNING-JTQLQIEISA-N 1 0 298.843 3.345 50 30 CGEARO CC[NH+](CC)[C@@H](CNc1ncccc1C#N)c1ccco1 ZINC000058180362 369557060 /nfs/dbraw/zinc/55/70/60/369557060.db2.gz PWWMSCDIWWSJHO-AWEZNQCLSA-N 1 0 284.363 3.041 50 30 CGEARO C=CCCC(=O)NC[C@H](c1ccsc1)[NH+](CC)CC ZINC000058266449 369562175 /nfs/dbraw/zinc/56/21/75/369562175.db2.gz ALCVBHMXZSTFKI-CQSZACIVSA-N 1 0 280.437 3.213 50 30 CGEARO Cc1cc(C)n(C[C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)n1 ZINC000070003719 369776705 /nfs/dbraw/zinc/77/67/05/369776705.db2.gz NENFLKROVMZOJI-SFHVURJKSA-N 1 0 294.402 3.036 50 30 CGEARO CC[N@H+](Cc1cnn(C)c1C)[C@H](C)c1ccc(C#N)cc1 ZINC000089969374 370053149 /nfs/dbraw/zinc/05/31/49/370053149.db2.gz LRYOKPHYQDEIFM-CQSZACIVSA-N 1 0 282.391 3.183 50 30 CGEARO C#CC[N@+](C)(CC#Cc1ccccc1)Cc1ccccc1 ZINC000245296018 376801953 /nfs/dbraw/zinc/80/19/53/376801953.db2.gz JFXIQDFGPZNSCS-OAQYLSRUSA-N 1 0 274.387 3.318 50 30 CGEARO C[C@H]1CCC[C@H](C)N1[NH+]=Cc1ccc(N(C)C)cc1 ZINC000254739489 377712893 /nfs/dbraw/zinc/71/28/93/377712893.db2.gz IXODRPLFGLKPSZ-KBPBESRZSA-N 1 0 259.397 3.349 50 30 CGEARO C#CCOc1ccccc1C[NH+]1CCC2(CCOCC2)CC1 ZINC000072149925 392196009 /nfs/dbraw/zinc/19/60/09/392196009.db2.gz YLZCZQMTSVKPME-UHFFFAOYSA-N 1 0 299.414 3.091 50 30 CGEARO CC1=CCC[C@H](C)[C@@H]1C[N@H+](CCC#N)C[C@H]1CCOC1 ZINC000252539505 393124054 /nfs/dbraw/zinc/12/40/54/393124054.db2.gz ODFYCODYORYLRZ-GVDBMIGSSA-N 1 0 276.424 3.231 50 30 CGEARO O[C@@](C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CC1 ZINC000004805070 170019663 /nfs/dbraw/zinc/01/96/63/170019663.db2.gz QBRNKXZNBICJCR-IBGZPJMESA-N 1 0 283.415 3.164 50 30 CGEARO CN(C)c1ccc(/C=[NH+]/C2=NN(c3ccccc3)CC2)cc1 ZINC000000193971 273821027 /nfs/dbraw/zinc/82/10/27/273821027.db2.gz SVYTZTMLLQJRNW-XMHGGMMESA-N 1 0 292.386 3.395 50 30 CGEARO C=CC[N@@H+](Cc1cccc(OC)c1)Cc1nc(C)ccc1O ZINC000055108040 518784557 /nfs/dbraw/zinc/78/45/57/518784557.db2.gz SSCKGPNSEAULKQ-UHFFFAOYSA-N 1 0 298.386 3.292 50 30 CGEARO C=CC[NH2+]CCOc1ccc(OCc2ccccc2)cc1 ZINC000003003384 518950016 /nfs/dbraw/zinc/95/00/16/518950016.db2.gz UFNRJLLXEYPSKX-UHFFFAOYSA-N 1 0 283.371 3.420 50 30 CGEARO COc1ccc(OC)c([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)c1 ZINC000052712202 524885296 /nfs/dbraw/zinc/88/52/96/524885296.db2.gz IWHOHDXGLXYAFY-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO C=CC[C@H](C)[C@@H](C)[NH2+]C[C@](C)(O)c1cccs1 ZINC000095968295 185046655 /nfs/dbraw/zinc/04/66/55/185046655.db2.gz OWEFURCJAVJOBZ-SCRDCRAPSA-N 1 0 253.411 3.146 50 30 CGEARO C[NH+]=C(NCCc1cccs1)N[C@H](C)c1ccccc1 ZINC000072271854 345408101 /nfs/dbraw/zinc/40/81/01/345408101.db2.gz MKSZAKCWCUXWDC-CYBMUJFWSA-N 1 0 287.432 3.217 50 30 CGEARO Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1C ZINC000001749534 368437951 /nfs/dbraw/zinc/43/79/51/368437951.db2.gz JFYOLLLNPZABBH-UHFFFAOYSA-N 1 0 260.744 3.127 50 30 CGEARO N#Cc1ccccc1C(=O)c1ccccc1C[NH+]1CCCC1 ZINC000002515548 368458833 /nfs/dbraw/zinc/45/88/33/368458833.db2.gz IJBBLFJXOWXCGO-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO C[C@H]([NH2+]C[C@@](C)(O)c1ccccc1)c1ccc(C#N)cc1 ZINC000052097891 369464749 /nfs/dbraw/zinc/46/47/49/369464749.db2.gz FDXWTFFSNQIAIE-KBXCAEBGSA-N 1 0 280.371 3.117 50 30 CGEARO C[N@H+](CCOc1ccccc1F)Cc1ccc(C#N)cc1 ZINC000052687077 369470251 /nfs/dbraw/zinc/47/02/51/369470251.db2.gz QJGYVZYQGQOKEZ-UHFFFAOYSA-N 1 0 284.334 3.208 50 30 CGEARO C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000091544998 370075037 /nfs/dbraw/zinc/07/50/37/370075037.db2.gz JNPBXCRRSIHSPM-MNOVXSKESA-N 1 0 298.839 3.044 50 30 CGEARO C=CCN1CCC([NH2+][C@H]2CCSc3ccccc32)CC1 ZINC000089893980 370048810 /nfs/dbraw/zinc/04/88/10/370048810.db2.gz NYOMYSMXPJLXEL-INIZCTEOSA-N 1 0 288.460 3.464 50 30 CGEARO CC[N@H+](Cc1ccccc1C#N)[C@H]1CCOC(C)(C)C1 ZINC000097307442 370237675 /nfs/dbraw/zinc/23/76/75/370237675.db2.gz KCMYEMXMNCBEIP-INIZCTEOSA-N 1 0 272.392 3.338 50 30 CGEARO C=CCOc1ccccc1C[NH2+]C1CCSCC1 ZINC000134414943 371334047 /nfs/dbraw/zinc/33/40/47/371334047.db2.gz SWMRWTJUTBVFPM-UHFFFAOYSA-N 1 0 263.406 3.237 50 30 CGEARO C=C(C)C[NH2+][C@@H](C)c1cc(F)ccc1N1CCC(O)CC1 ZINC000225547175 376316050 /nfs/dbraw/zinc/31/60/50/376316050.db2.gz QVHMLAZLCXBTTQ-ZDUSSCGKSA-N 1 0 292.398 3.014 50 30 CGEARO CC[C@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccc(CO)o1 ZINC000055568776 392100401 /nfs/dbraw/zinc/10/04/01/392100401.db2.gz LWDWCGWFTZUOOP-INIZCTEOSA-N 1 0 297.398 3.424 50 30 CGEARO C=CCCCNc1ccccc1C[NH+]1CCC(CO)CC1 ZINC000071920914 397640119 /nfs/dbraw/zinc/64/01/19/397640119.db2.gz DBFKPIJUVIVRAR-UHFFFAOYSA-N 1 0 288.435 3.269 50 30 CGEARO CC(C)[C@@](O)(C#CC[NH+]1CCCCC1)c1ccccc1 ZINC000004859622 170032276 /nfs/dbraw/zinc/03/22/76/170032276.db2.gz ZQZCEFRXCKAXHR-SFHVURJKSA-N 1 0 271.404 3.020 50 30 CGEARO C[NH+](C)C(C)(C)C#C[C@@](O)(c1ccccc1)C1CCCC1 ZINC000022343020 171385377 /nfs/dbraw/zinc/38/53/77/171385377.db2.gz LQUVSFZSBFRQCJ-LJQANCHMSA-N 1 0 285.431 3.408 50 30 CGEARO C[NH+](C)[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)CC1 ZINC000253416943 273816117 /nfs/dbraw/zinc/81/61/17/273816117.db2.gz VEXZMDQRXLSUFD-ZDUSSCGKSA-N 1 0 277.799 3.132 50 30 CGEARO CC(=O)c1ccc[n+](CC(=O)c2cccc3ccccc32)c1 ZINC000005900574 518415484 /nfs/dbraw/zinc/41/54/84/518415484.db2.gz AQHUYYAYNZDXBT-UHFFFAOYSA-N 1 0 290.342 3.213 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC1CC1 ZINC000036102428 527454008 /nfs/dbraw/zinc/45/40/08/527454008.db2.gz SVKPXTPBYHBQHE-QGZVFWFLSA-N 1 0 289.419 3.234 50 30 CGEARO C#CCC[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000083812495 567027479 /nfs/dbraw/zinc/02/74/79/567027479.db2.gz AEXWPHWAULWSCE-CYBMUJFWSA-N 1 0 254.333 3.031 50 30 CGEARO C=C(C)C[C@H](C)C(=O)N1CCCC[C@@H]1[C@H](C)C[NH+](C)C ZINC000585128381 799679159 /nfs/dbraw/zinc/67/91/59/799679159.db2.gz ZTLCGGPNYZYRSO-ARFHVFGLSA-N 1 0 280.456 3.168 50 30 CGEARO CO[C@@H](C[NH2+][C@H](C)c1cccc(C#N)c1)C1CCCC1 ZINC000595095954 347283134 /nfs/dbraw/zinc/28/31/34/347283134.db2.gz UJURXVGRIMSJHQ-DYVFJYSZSA-N 1 0 272.392 3.414 50 30 CGEARO Cc1ncccc1C[NH2+][C@@H](C)c1cccc(C#N)c1 ZINC000610344614 348376459 /nfs/dbraw/zinc/37/64/59/348376459.db2.gz AMXFJMVPYLYUBH-LBPRGKRZSA-N 1 0 251.333 3.113 50 30 CGEARO N#Cc1cc(CN2CCC[C@@H]2c2ccncc2)ccc1F ZINC000153884283 188109916 /nfs/dbraw/zinc/10/99/16/188109916.db2.gz AUMCBEPVXHNRFV-QGZVFWFLSA-N 1 0 281.334 3.429 50 30 CGEARO CC(C)[C@](O)(C#CC[NH+]1CCCCCC1)c1ccccc1 ZINC000000198376 368313905 /nfs/dbraw/zinc/31/39/05/368313905.db2.gz DQUHFQVVRNLLMI-LJQANCHMSA-N 1 0 285.431 3.410 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO ZINC000000345622 368344854 /nfs/dbraw/zinc/34/48/54/368344854.db2.gz YAUKSCGKZYUZRH-SUNYJGFJSA-N 1 0 296.414 3.272 50 30 CGEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccco3)cc2)CC1 ZINC000004739522 368557010 /nfs/dbraw/zinc/55/70/10/368557010.db2.gz PBEDRWHESSMPJJ-NBVRZTHBSA-N 1 0 283.375 3.172 50 30 CGEARO COc1ccc(C[NH2+][C@@H](C)c2ccc(C#N)cc2)cc1 ZINC000019909027 368779944 /nfs/dbraw/zinc/77/99/44/368779944.db2.gz LTMKOSXFDWZITJ-ZDUSSCGKSA-N 1 0 266.344 3.418 50 30 CGEARO COc1ccc([C@H](C)[NH2+]Cc2cccc(C#N)c2)cc1OC ZINC000048367606 369343412 /nfs/dbraw/zinc/34/34/12/369343412.db2.gz HAGUBWWLOVAAEN-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO C=CCc1cc(C[NH2+]CCc2c[nH]cn2)ccc1OC(C)C ZINC000065506515 369681336 /nfs/dbraw/zinc/68/13/36/369681336.db2.gz IKUCVCIGMIVTGF-UHFFFAOYSA-N 1 0 299.418 3.258 50 30 CGEARO CCC#CC[N@@H+]1CCC[C@@H](c2nccn2C(C)C)C1 ZINC000095367101 370179056 /nfs/dbraw/zinc/17/90/56/370179056.db2.gz NQABWYQBZQLTQZ-OAHLLOKOSA-N 1 0 259.397 3.057 50 30 CGEARO N#CCCC[NH2+]C1(c2cccc(Br)c2)CC1 ZINC000097230703 370235777 /nfs/dbraw/zinc/23/57/77/370235777.db2.gz NPJFLXAVDJFILO-UHFFFAOYSA-N 1 0 279.181 3.332 50 30 CGEARO CC1=CCC[C@H](C)[C@H]1C[N@H+](CCC#N)C[C@@H]1CCOC1 ZINC000225514074 376314838 /nfs/dbraw/zinc/31/48/38/376314838.db2.gz ODFYCODYORYLRZ-ULQDDVLXSA-N 1 0 276.424 3.231 50 30 CGEARO C=C(C)C[NH2+][C@H](C)c1cc(F)ccc1N1CCC(O)CC1 ZINC000225547140 376316548 /nfs/dbraw/zinc/31/65/48/376316548.db2.gz QVHMLAZLCXBTTQ-CYBMUJFWSA-N 1 0 292.398 3.014 50 30 CGEARO C[C@H]1CCCC[N@@H+]1C[C@@H]1CCCN(c2cnccc2C#N)C1 ZINC000096496709 392256598 /nfs/dbraw/zinc/25/65/98/392256598.db2.gz PKFFXUREOIXTJB-HOTGVXAUSA-N 1 0 298.434 3.044 50 30 CGEARO C[C@H]([NH2+]CCCO)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587182 392675606 /nfs/dbraw/zinc/67/56/06/392675606.db2.gz DDADIDCFNYRONC-AWEZNQCLSA-N 1 0 280.371 3.258 50 30 CGEARO Cc1c(Cl)cccc1NC(=S)NCCC[NH+](C)C ZINC000008685167 170345566 /nfs/dbraw/zinc/34/55/66/170345566.db2.gz UNIIMKOHYOBZPK-UHFFFAOYSA-N 1 0 285.844 3.298 50 30 CGEARO C=CCOc1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)cc1 ZINC000008783149 170355849 /nfs/dbraw/zinc/35/58/49/170355849.db2.gz IZIPJUDDGSBLQV-SQNIBIBYSA-N 1 0 287.403 3.207 50 30 biogenic CGEARO C[NH+](C)/C=C/C=C/C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000049992042 416476839 /nfs/dbraw/zinc/47/68/39/416476839.db2.gz DARKFYOPKDRZRN-GGWOSOGESA-N 1 0 259.393 3.403 50 30 CGEARO N#CCCCC[N@H+](C[C@@H]1CCCO1)C1CCCC1 ZINC000096441478 303149637 /nfs/dbraw/zinc/14/96/37/303149637.db2.gz WCPWZORTEPXZQO-HNNXBMFYSA-N 1 0 250.386 3.104 50 30 CGEARO C=CCc1cc(C)ccc1OCCOCC[NH+](CC)CC ZINC000003001925 519129134 /nfs/dbraw/zinc/12/91/34/519129134.db2.gz HQFZYLVSWPKDLP-UHFFFAOYSA-N 1 0 291.435 3.461 50 30 CGEARO CC(c1cccs1)[N+](=O)[C@@H](C)C(=NO)c1ccccc1 ZINC000885977591 637340029 /nfs/dbraw/zinc/34/00/29/637340029.db2.gz FWHATFQLFJSAGY-JLXYSCSISA-N 1 0 288.372 3.334 50 30 CGEARO C=CC[N@@H+](Cc1ccsc1)C[C@@H]1CCCOC1 ZINC001506424976 937990096 /nfs/dbraw/zinc/99/00/96/937990096.db2.gz AFZFIDCXTRSEPK-ZDUSSCGKSA-N 1 0 251.395 3.163 50 30 CGEARO C=CC[N@@H+](Cc1ccccc1OC)C[C@H]1CCCOC1 ZINC001529126621 938071276 /nfs/dbraw/zinc/07/12/76/938071276.db2.gz KDRRAMQADJVWDA-OAHLLOKOSA-N 1 0 275.392 3.110 50 30 CGEARO CCCCCCCCCCCC[N+](C)(CCO)CCO ZINC000095858917 185029389 /nfs/dbraw/zinc/02/93/89/185029389.db2.gz VVWPRBUPUHNJPX-UHFFFAOYSA-N 1 0 288.496 3.339 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+]1CCC[C@H](n2cnc3ccccc32)C1 ZINC000095966203 185045586 /nfs/dbraw/zinc/04/55/86/185045586.db2.gz SBBYKYMUZVXOCF-JKSUJKDBSA-N 1 0 299.418 3.000 50 30 CGEARO Cc1cc[n+](CC(=O)c2ccccc2)c2ccccc12 ZINC000001955991 368443090 /nfs/dbraw/zinc/44/30/90/368443090.db2.gz JXXFWNOEDPEZBN-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CC[NH2+]Cc1cc(CC=C)c(OCC)c(OC)c1 ZINC000013731220 368665051 /nfs/dbraw/zinc/66/50/51/368665051.db2.gz RRRYQVSIGKBLMR-UHFFFAOYSA-N 1 0 261.365 3.098 50 30 CGEARO C=CC[n+]1ccccc1/C=C/c1ccc(OC)c(OC)c1 ZINC000016980554 368723831 /nfs/dbraw/zinc/72/38/31/368723831.db2.gz WERQNQKOYFNAQG-CSKARUKUSA-N 1 0 282.363 3.348 50 30 CGEARO C[C@@H]1C[C@](O)(C#Cc2cccc3ccccc23)[C@@H](C)C[N@@H+]1C ZINC000032218064 368929068 /nfs/dbraw/zinc/92/90/68/368929068.db2.gz UATGXLFLKRXZBK-RZQQEMMASA-N 1 0 293.410 3.283 50 30 CGEARO CC1([NH2+]CC(=O)Nc2sccc2C#N)CCCCCC1 ZINC000069704714 369767995 /nfs/dbraw/zinc/76/79/95/369767995.db2.gz IBJAMCAXTPWYBR-UHFFFAOYSA-N 1 0 291.420 3.261 50 30 CGEARO N#CCSCCC[N@H+]1CC=C(c2ccc(O)cc2)CC1 ZINC000074980981 369892796 /nfs/dbraw/zinc/89/27/96/369892796.db2.gz MTUVMAGVRVJVMF-UHFFFAOYSA-N 1 0 288.416 3.128 50 30 CGEARO Cc1c(C[NH2+][C@H]2CCCC[C@H]2C(F)(F)F)cc(C#N)n1C ZINC000131728219 371127023 /nfs/dbraw/zinc/12/70/23/371127023.db2.gz DQNACVVCOVSMNT-KGLIPLIRSA-N 1 0 299.340 3.416 50 30 CGEARO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1cc(C#N)ccn1)C2 ZINC000299791994 373613995 /nfs/dbraw/zinc/61/39/95/373613995.db2.gz DQXKFCCEYMILTB-NVXWUHKLSA-N 1 0 269.392 3.354 50 30 CGEARO N#Cc1ccccc1C[NH+]1CCC(CCn2cccn2)CC1 ZINC000215105979 376147132 /nfs/dbraw/zinc/14/71/32/376147132.db2.gz SPBXLZTXIDNBJF-UHFFFAOYSA-N 1 0 294.402 3.057 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1C[C@H]1CCCN(c2cnccc2C#N)C1 ZINC000245338933 376802564 /nfs/dbraw/zinc/80/25/64/376802564.db2.gz PKFFXUREOIXTJB-HZPDHXFCSA-N 1 0 298.434 3.044 50 30 CGEARO Cc1ccc(/C=C2\CCC[C@@H](C[NH+](C)C)C2=O)cc1 ZINC000000174032 292040424 /nfs/dbraw/zinc/04/04/24/292040424.db2.gz QOCSMRCWFGVLHP-SFKKXYGYSA-N 1 0 257.377 3.309 50 30 CGEARO N#Cc1ccc(NCC2([NH3+])CCCCC2)cc1Cl ZINC000261568257 165818984 /nfs/dbraw/zinc/81/89/84/165818984.db2.gz JBYDXZXBIYEJNK-UHFFFAOYSA-N 1 0 263.772 3.285 50 30 CGEARO C=CCOc1ccccc1OCC[NH+]1CCCCC1 ZINC000004841024 170027909 /nfs/dbraw/zinc/02/79/09/170027909.db2.gz RWZATXVNIYSYDA-UHFFFAOYSA-N 1 0 261.365 3.116 50 30 CGEARO CC1CC[NH+](CCCCOc2ccc(C#N)cc2)CC1 ZINC000004868856 170033955 /nfs/dbraw/zinc/03/39/55/170033955.db2.gz ZCKMPNZKOXJAHK-UHFFFAOYSA-N 1 0 272.392 3.449 50 30 CGEARO C=CCOc1c(Cl)cc(C[NH2+]C2CC2)cc1OC ZINC000006729427 170234858 /nfs/dbraw/zinc/23/48/58/170234858.db2.gz HLORPGPGBXJPIL-UHFFFAOYSA-N 1 0 267.756 3.165 50 30 CGEARO CCn1cc(CC[N@H+](Cc2ccc(C#N)cc2)C(C)C)cn1 ZINC000285179860 196215627 /nfs/dbraw/zinc/21/56/27/196215627.db2.gz VNPOLBHOZKXYCK-UHFFFAOYSA-N 1 0 296.418 3.228 50 30 CGEARO N#Cc1ccc(OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c(F)c1 ZINC000072130988 176321649 /nfs/dbraw/zinc/32/16/49/176321649.db2.gz SAGUWVNAJCADJN-GOEBONIOSA-N 1 0 288.366 3.341 50 30 CGEARO C=CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]21 ZINC000012661605 275432226 /nfs/dbraw/zinc/43/22/26/275432226.db2.gz CSHHGJGWKOPDNO-QYXWGXCQSA-N 1 0 289.419 3.076 50 30 biogenic CGEARO CC1(C)CC(=O)C([C@@H]2[NH2+]CCc3ccccc32)C(=O)C1 ZINC000004023964 276099400 /nfs/dbraw/zinc/09/94/00/276099400.db2.gz QNGFGYDZVBMKHS-MRXNPFEDSA-N 1 0 271.360 3.075 50 30 CGEARO Cc1cc(C)cc(NC(=[NH2+])NCc2ccc(O)c(F)c2)c1 ZINC000095964067 640817885 /nfs/dbraw/zinc/81/78/85/640817885.db2.gz NXZQYDOHDMLTII-UHFFFAOYSA-N 1 0 287.338 3.075 50 30 CGEARO C=CCN(Cc1ccsc1)C(=O)[C@@H]1CCCCC[N@H+]1C ZINC001506412446 937989818 /nfs/dbraw/zinc/98/98/18/937989818.db2.gz CURFMUZYEADCOD-HNNXBMFYSA-N 1 0 292.448 3.137 50 30 CGEARO C[C@@H]1CC[C@@H](COC(=O)C[N+]2(C)CCCCC2)[C@H](C)C1 ZINC000004184544 230368708 /nfs/dbraw/zinc/36/87/08/230368708.db2.gz DPGGKDIWMDCOAY-OAGGEKHMSA-N 1 0 282.448 3.232 50 30 CGEARO N#Cc1ccc(C[N@H+]2CC[C@H](O)C[C@@H]2c2ccccc2)cc1 ZINC000602220993 347941956 /nfs/dbraw/zinc/94/19/56/347941956.db2.gz MQMSYCHVJCZZLV-RBUKOAKNSA-N 1 0 292.382 3.256 50 30 CGEARO C=CC[C@@]1(CO)CCC[N@H+](Cc2cccc(C=C)c2)C1 ZINC000091548152 180187583 /nfs/dbraw/zinc/18/75/83/180187583.db2.gz CLGPOYHISNIYME-GOSISDBHSA-N 1 0 271.404 3.480 50 30 CGEARO COc1ccc(/[NH+]=C(/c2ccccc2)N2CCOCC2)cc1 ZINC000106057547 186100443 /nfs/dbraw/zinc/10/04/43/186100443.db2.gz JFXXUTVQFVZXFX-HNENSFHCSA-N 1 0 296.370 3.106 50 30 CGEARO C=CC[N+]1(CC#Cc2cccc3ccccc23)CCOCC1 ZINC000002227703 368450515 /nfs/dbraw/zinc/45/05/15/368450515.db2.gz XSNDAAHIKYQBOQ-UHFFFAOYSA-N 1 0 292.402 3.224 50 30 CGEARO N#Cc1ccccc1C(=O)c1cccc(C[NH+]2CCCC2)c1 ZINC000002515052 368458626 /nfs/dbraw/zinc/45/86/26/368458626.db2.gz SDUUYKVTJUKFNR-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO Cc1ccc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)c1 ZINC000002896519 368484055 /nfs/dbraw/zinc/48/40/55/368484055.db2.gz OQLYFCNLNZWQGB-GFCCVEGCSA-N 1 0 260.744 3.380 50 30 CGEARO CC(C)C[N@H+](CCC(=O)Nc1sccc1C#N)C1CC1 ZINC000032777927 368944496 /nfs/dbraw/zinc/94/44/96/368944496.db2.gz XUACTJNLEAVWOK-UHFFFAOYSA-N 1 0 291.420 3.069 50 30 CGEARO C[N@H+](CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1 ZINC000052580250 369468249 /nfs/dbraw/zinc/46/82/49/369468249.db2.gz CJRKONIDNNYVEX-UHFFFAOYSA-N 1 0 295.342 3.141 50 30 CGEARO N#Cc1ccc(OCC[N@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000065564787 369684088 /nfs/dbraw/zinc/68/40/88/369684088.db2.gz NKKPMTFIXGOCND-CYBMUJFWSA-N 1 0 298.308 3.211 50 30 CGEARO CC(C)([NH2+]Cc1cccc(C#N)c1)c1ccc([N+](=O)[O-])cc1 ZINC000080347227 369987018 /nfs/dbraw/zinc/98/70/18/369987018.db2.gz VRHMAWASKCXVGP-UHFFFAOYSA-N 1 0 295.342 3.491 50 30 CGEARO CC1(C)CC(/N=C/c2cccc([N+](=O)[O-])c2)CC(C)(C)[NH2+]1 ZINC000000243132 169585229 /nfs/dbraw/zinc/58/52/29/169585229.db2.gz AZIJHASFLJCVKQ-GZTJUZNOSA-N 1 0 289.379 3.323 50 30 CGEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc(C)cc1C)C(C)C ZINC000036098906 391975899 /nfs/dbraw/zinc/97/58/99/391975899.db2.gz QMPARYXONLFGBF-GOSISDBHSA-N 1 0 291.435 3.077 50 30 CGEARO C[C@@H]1C[N@H+](CCCCC#N)[C@H](c2ccccc2)CO1 ZINC000076148514 392216137 /nfs/dbraw/zinc/21/61/37/392216137.db2.gz GNTTWLPZBNUPMQ-ZBFHGGJFSA-N 1 0 258.365 3.142 50 30 CGEARO CCOc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000001830856 169758760 /nfs/dbraw/zinc/75/87/60/169758760.db2.gz RKYXMYSZTYCBBH-UHFFFAOYSA-N 1 0 292.358 3.409 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1cc(OC)c(OC)c(OC)c1 ZINC000004987733 170049718 /nfs/dbraw/zinc/04/97/18/170049718.db2.gz KDVNQTQPTMIYEO-UHFFFAOYSA-N 1 0 279.380 3.110 50 30 CGEARO CC(=O)c1ccc[n+](CC(=O)c2ccc3ccccc3c2)c1 ZINC000005613573 170119670 /nfs/dbraw/zinc/11/96/70/170119670.db2.gz GVRXZKQCWVJODQ-UHFFFAOYSA-N 1 0 290.342 3.213 50 30 CGEARO CC[C@H](C(=O)ONC(=[NH2+])c1ccc(C)cc1)c1ccccc1 ZINC000004845311 260016416 /nfs/dbraw/zinc/01/64/16/260016416.db2.gz WRJDDFRQUNRRHK-INIZCTEOSA-N 1 0 296.370 3.352 50 30 CGEARO C=CCN1CCC([NH2+][C@@H]2CCCc3sccc32)CC1 ZINC000096477247 275427545 /nfs/dbraw/zinc/42/75/45/275427545.db2.gz KHTNPHYAWNMNFV-OAHLLOKOSA-N 1 0 276.449 3.366 50 30 CGEARO C=CC[C@H](CC)NC(=O)N1CCC[C@H]([NH+]2CCCC2)CC1 ZINC000328587862 276909579 /nfs/dbraw/zinc/90/95/79/276909579.db2.gz CIBPXGNRNKWBEN-HOTGVXAUSA-N 1 0 293.455 3.205 50 30 CGEARO CS/C(=[NH+]\Cc1ccco1)N1C[C@H](C)C[C@H](C)C1 ZINC000032937387 278121617 /nfs/dbraw/zinc/12/16/17/278121617.db2.gz MLNAIGBVMQKLCU-GJSMKDQFSA-N 1 0 266.410 3.477 50 30 CGEARO Cc1cc(C)nc(N=NC2=CC([NH+]3CCCC3)CCC2)n1 ZINC000334157734 280465350 /nfs/dbraw/zinc/46/53/50/280465350.db2.gz LVSJFZIPBFHNJG-UHFFFAOYSA-N 1 0 285.395 3.025 50 30 CGEARO CN(C)/C=N/c1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000004863076 288929940 /nfs/dbraw/zinc/92/99/40/288929940.db2.gz SYKJYPYTDCYZGE-RQZCQDPDSA-N 1 0 290.436 3.001 50 30 CGEARO C=C(C)C[NH2+][C@@H](C)c1ccc(N2CCCC2=O)cc1 ZINC000096491302 526626551 /nfs/dbraw/zinc/62/65/51/526626551.db2.gz JSKJLFBUAFXVER-ZDUSSCGKSA-N 1 0 258.365 3.040 50 30 CGEARO C=C(Cl)C[N@@H+](C)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000096452804 526884483 /nfs/dbraw/zinc/88/44/83/526884483.db2.gz ZGHPCMMUGMLHPW-UHFFFAOYSA-N 1 0 288.819 3.070 50 30 CGEARO C=CC[C@@H]1C=CC[C@@H](CC=C)[N@H+]1Cc1cnn(C)c1C ZINC001506415617 937989878 /nfs/dbraw/zinc/98/98/78/937989878.db2.gz ZEKPSUUJVBRWRF-IAGOWNOFSA-N 1 0 271.408 3.380 50 30 CGEARO N#Cc1ccc(OC2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000096490029 230382511 /nfs/dbraw/zinc/38/25/11/230382511.db2.gz VPHPOGPZQLCKKG-UHFFFAOYSA-N 1 0 282.343 3.195 50 30 CGEARO C[N+]1(CC(=O)OCCCC2CCCCC2)CCCC1 ZINC000001839511 230367161 /nfs/dbraw/zinc/36/71/61/230367161.db2.gz YXEPXCZEWZUSHB-UHFFFAOYSA-N 1 0 268.421 3.131 50 30 CGEARO C[C@@]1(C#N)CCC[N@H+](CCCOCc2ccccc2)C1 ZINC000612473234 348521963 /nfs/dbraw/zinc/52/19/63/348521963.db2.gz WXENFFUOGCQQCP-KRWDZBQOSA-N 1 0 272.392 3.219 50 30 CGEARO C=CC[NH2+]CCOCCOc1ccccc1[C@@H](C)CC ZINC000003461762 368508532 /nfs/dbraw/zinc/50/85/32/368508532.db2.gz UWAOKBWZHUWEEN-HNNXBMFYSA-N 1 0 277.408 3.371 50 30 CGEARO CS/C(=[NH+]/Cc1ccco1)N1C[C@H](C)C[C@@H](C)C1 ZINC000100418779 370277998 /nfs/dbraw/zinc/27/79/98/370277998.db2.gz MLNAIGBVMQKLCU-GHMKZFAXSA-N 1 0 266.410 3.477 50 30 CGEARO CC1(C)CC(=O)C=C(NCCC[NH2+]C2CCCCC2)C1 ZINC000100379471 370278031 /nfs/dbraw/zinc/27/80/31/370278031.db2.gz RUCUUIZJDLHULU-UHFFFAOYSA-N 1 0 278.440 3.161 50 30 CGEARO C[C@H]1CC[N@H+](CCCOc2ccccc2C#N)C[C@H]1C ZINC000103408259 370328203 /nfs/dbraw/zinc/32/82/03/370328203.db2.gz PAWRRFRKPOTTGM-LSDHHAIUSA-N 1 0 272.392 3.305 50 30 CGEARO N#C[C@H]1CCC[C@@H]([NH2+]Cc2ccc(Cn3ccnc3)cc2)C1 ZINC000170081286 372634769 /nfs/dbraw/zinc/63/47/69/372634769.db2.gz HQEILDBGHWNEFM-ZWKOTPCHSA-N 1 0 294.402 3.103 50 30 CGEARO Cc1[nH]c2ccccc2c1CCNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1C ZINC000328594816 374368467 /nfs/dbraw/zinc/36/84/67/374368467.db2.gz CCNOAHKPOREEHA-BLLLJJGKSA-N 1 0 299.418 3.173 50 30 CGEARO C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1cccc(C#N)c1 ZINC000248734376 377389609 /nfs/dbraw/zinc/38/96/09/377389609.db2.gz PLGJNUNPWHXFFI-WBQNTZJQSA-N 1 0 282.387 3.166 50 30 CGEARO N#Cc1ccc(CCC[NH2+][C@H]2CCc3c2cccc3O)cc1 ZINC000253432767 377694031 /nfs/dbraw/zinc/69/40/31/377694031.db2.gz NSXGEFUGUHYSSX-SFHVURJKSA-N 1 0 292.382 3.474 50 30 CGEARO C[NH+](C)C1CCC2(CC1)CCN(c1ccc(C#N)cn1)CC2 ZINC000408523719 380016087 /nfs/dbraw/zinc/01/60/87/380016087.db2.gz MPYOOHPFIMBABJ-UHFFFAOYSA-N 1 0 298.434 3.044 50 30 CGEARO C=CCc1cccc(Cl)c1OCCC[NH+](C)C ZINC000004870380 170035077 /nfs/dbraw/zinc/03/50/77/170035077.db2.gz XXRBNPJZTQXOLM-UHFFFAOYSA-N 1 0 253.773 3.399 50 30 CGEARO CCOC(=O)c1sc2nsc(C)c2c1/[NH+]=C/N(C)C ZINC000005196378 170075212 /nfs/dbraw/zinc/07/52/12/170075212.db2.gz UJKFDOSFIWKXEJ-AWNIVKPZSA-N 1 0 297.405 3.064 50 30 CGEARO CN(C)c1ccc([N+](=O)Cc2ccc3nsnc3c2)cc1 ZINC000033347523 171786007 /nfs/dbraw/zinc/78/60/07/171786007.db2.gz FDMATHAJJDNNRY-VXLYETTFSA-N 1 0 298.371 3.018 50 30 CGEARO COc1ccc2c(ccc[n+]2CC(=O)c2ccc(F)cc2)c1 ZINC000002532646 260009584 /nfs/dbraw/zinc/00/95/84/260009584.db2.gz RUQOPQUGTKXGRK-UHFFFAOYSA-N 1 0 296.321 3.158 50 30 CGEARO CC[N@@H+]1CCC[C@H]1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000299794383 328298578 /nfs/dbraw/zinc/29/85/78/328298578.db2.gz IPXCEBZFKVYTHZ-SFHVURJKSA-N 1 0 297.446 3.028 50 30 CGEARO C=CCn1cc(C[NH2+]CCc2c[nH]c3ccccc23)c(C)n1 ZINC000055404543 519280078 /nfs/dbraw/zinc/28/00/78/519280078.db2.gz XTRWCVUQKJHTDS-UHFFFAOYSA-N 1 0 294.402 3.191 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000000001154 574410921 /nfs/dbraw/zinc/41/09/21/574410921.db2.gz KMPWYEUPVWOPIM-WXRFYESLSA-N 1 0 294.398 3.165 50 30 endogenous,in-man CGEARO c1csc(C/[NH+]=C2/SC[C@@H]3CCCCN23)c1 ZINC000102220703 634463863 /nfs/dbraw/zinc/46/38/63/634463863.db2.gz DOTLZQHKZGKFNC-ZFEMDRMUSA-N 1 0 252.408 3.205 50 30 CGEARO CCCC[NH+]=C(NCCc1cccs1)NC(C)C ZINC000072283257 345407760 /nfs/dbraw/zinc/40/77/60/345407760.db2.gz DKPMMAABFOFCLY-UHFFFAOYSA-N 1 0 267.442 3.034 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000004542501 368550561 /nfs/dbraw/zinc/55/05/61/368550561.db2.gz PBERNKWYFVKUIZ-UHFFFAOYSA-N 1 0 268.380 3.463 50 30 CGEARO O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc(F)cc1 ZINC000025759904 368851721 /nfs/dbraw/zinc/85/17/21/368851721.db2.gz QACUMNWNMFTJFL-UHFFFAOYSA-N 1 0 293.321 3.058 50 30 CGEARO N#Cc1cccc(C[N@@H+]2CCC[C@@H]2c2ccc[nH]2)c1 ZINC000044966199 369271914 /nfs/dbraw/zinc/27/19/14/369271914.db2.gz PGWUUCBDZYGBRL-MRXNPFEDSA-N 1 0 251.333 3.223 50 30 CGEARO C=CCN(c1nc(CC[NH3+])nc2ccccc21)C1CCCC1 ZINC000065393360 369672925 /nfs/dbraw/zinc/67/29/25/369672925.db2.gz JKDKWZLBEGBFEZ-UHFFFAOYSA-N 1 0 296.418 3.066 50 30 CGEARO N#CCSCCC[N@@H+]1CCC[C@@H]1C1CCCC1 ZINC000074982081 369892959 /nfs/dbraw/zinc/89/29/59/369892959.db2.gz MKOCTTAEOWJFRR-CQSZACIVSA-N 1 0 252.427 3.288 50 30 CGEARO CC[N@H+](Cc1ccccc1C#N)[C@@H]1CCOC(C)(C)C1 ZINC000097307438 370238438 /nfs/dbraw/zinc/23/84/38/370238438.db2.gz KCMYEMXMNCBEIP-MRXNPFEDSA-N 1 0 272.392 3.338 50 30 CGEARO CC1(C)CCC[C@@H]1[NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000170612347 372643730 /nfs/dbraw/zinc/64/37/30/372643730.db2.gz NDVPLSYALJJUPG-AWEZNQCLSA-N 1 0 296.374 3.277 50 30 CGEARO C=CCC[C@H](O)C[N@H+]1CCC[C@H]1c1nc2ccccc2n1C ZINC000230221614 376496030 /nfs/dbraw/zinc/49/60/30/376496030.db2.gz BIQWFHOJLHJSAJ-YOEHRIQHSA-N 1 0 299.418 3.037 50 30 CGEARO C=C(Br)C[NH2+][C@@H](C)c1ccncc1CC ZINC000253393619 377688497 /nfs/dbraw/zinc/68/84/97/377688497.db2.gz YJHIHNNPGKSUPP-JTQLQIEISA-N 1 0 269.186 3.203 50 30 CGEARO C[C@H]([NH2+]Cc1ccc(N(C)CCC#N)cc1)c1cccnc1 ZINC000025365384 391949596 /nfs/dbraw/zinc/94/95/96/391949596.db2.gz OISRLWJOMWKKOP-HNNXBMFYSA-N 1 0 294.402 3.282 50 30 CGEARO C=CCn1cc(C[NH2+]Cc2cccc3[nH]ccc32)c(C)n1 ZINC000055099523 392097881 /nfs/dbraw/zinc/09/78/81/392097881.db2.gz WSCQRXBVGKQSPJ-UHFFFAOYSA-N 1 0 280.375 3.149 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 ZINC000002274892 169784292 /nfs/dbraw/zinc/78/42/92/169784292.db2.gz QEMYRNJYIWRGLX-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CC[NH2+]CCOc1c(Cl)cccc1CC=C ZINC000004841148 170027666 /nfs/dbraw/zinc/02/76/66/170027666.db2.gz GUFWLTGWUMPPTH-UHFFFAOYSA-N 1 0 251.757 3.223 50 30 CGEARO C=CCC(C[NH3+])(CC=C)c1ccc(OC)c(OC)c1 ZINC000005257313 170080583 /nfs/dbraw/zinc/08/05/83/170080583.db2.gz VTDPBXDACGJQJI-UHFFFAOYSA-N 1 0 261.365 3.053 50 30 biogenic CGEARO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000071876651 176285325 /nfs/dbraw/zinc/28/53/25/176285325.db2.gz PFKMGBXUSGFUJY-KRWDZBQOSA-N 1 0 294.402 3.246 50 30 CGEARO C[C@H]([NH2+]Cc1cc(C#CCO)cs1)C1=CCCCC1 ZINC000952981118 636776714 /nfs/dbraw/zinc/77/67/14/636776714.db2.gz LVULTOVPTDLEMD-ZDUSSCGKSA-N 1 0 275.417 3.070 50 30 CGEARO Cc1ccc([C@H]2CSCC[N@@H+]2CCCCC#N)o1 ZINC000096441669 230372828 /nfs/dbraw/zinc/37/28/28/230372828.db2.gz UZRFTWYAOMPRRG-CYBMUJFWSA-N 1 0 264.394 3.372 50 30 CGEARO C[NH+](C)[C@H](CNc1cccc(F)c1C#N)c1cccs1 ZINC000039978735 282250197 /nfs/dbraw/zinc/25/01/97/282250197.db2.gz VWUAEBCGZYHSQR-CQSZACIVSA-N 1 0 289.379 3.474 50 30 CGEARO N#CCCN1CCC[C@@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000247704389 346372626 /nfs/dbraw/zinc/37/26/26/346372626.db2.gz CHGXEVRQFKERKR-QZTJIDSGSA-N 1 0 283.419 3.029 50 30 CGEARO N#Cc1cccc(C[NH2+][C@H]2CCOc3ccccc32)c1 ZINC000022816801 283206417 /nfs/dbraw/zinc/20/64/17/283206417.db2.gz QYFPTQWUVRVNPB-INIZCTEOSA-N 1 0 264.328 3.172 50 30 CGEARO CCOc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1 ZINC000002597755 368469509 /nfs/dbraw/zinc/46/95/09/368469509.db2.gz WNABRRNANZDOSD-UHFFFAOYSA-N 1 0 292.358 3.409 50 30 CGEARO COc1ccccc1OCC#CC[NH2+][C@@H]1CCCC[C@@H]1C ZINC000002863026 368482961 /nfs/dbraw/zinc/48/29/61/368482961.db2.gz GQJJMHDHRPEJFQ-JKSUJKDBSA-N 1 0 287.403 3.246 50 30 CGEARO N#Cc1ccc(OCC[N@@H+]2CCc3sccc3C2)cc1 ZINC000057869556 369548101 /nfs/dbraw/zinc/54/81/01/369548101.db2.gz NRHOQNDVERTKLW-UHFFFAOYSA-N 1 0 284.384 3.057 50 30 CGEARO N#Cc1ccc(OCC[N@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000058889071 369576897 /nfs/dbraw/zinc/57/68/97/369576897.db2.gz NKKPMTFIXGOCND-ZDUSSCGKSA-N 1 0 298.308 3.211 50 30 CGEARO Cc1cc(C)c(C#N)c(Oc2ccc(C[NH+](C)C)cc2)n1 ZINC000067490804 369717824 /nfs/dbraw/zinc/71/78/24/369717824.db2.gz PXDKQZUQCRAYIL-UHFFFAOYSA-N 1 0 281.359 3.424 50 30 CGEARO CCn1cc(C2CC[NH+](Cc3ccccc3C#N)CC2)cn1 ZINC000065458381 369677149 /nfs/dbraw/zinc/67/71/49/369677149.db2.gz HRWTUGMQPGLRBK-UHFFFAOYSA-N 1 0 294.402 3.154 50 30 CGEARO C=CC(=O)NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1 ZINC000328598788 374368529 /nfs/dbraw/zinc/36/85/29/374368529.db2.gz OLQQOAAWMYTSLI-FZMZJTMJSA-N 1 0 264.394 3.274 50 30 CGEARO C=CCOc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000004841588 170028239 /nfs/dbraw/zinc/02/82/39/170028239.db2.gz FRYDGNZREWIMOY-UHFFFAOYSA-N 1 0 261.365 3.116 50 30 CGEARO C=CCOc1ccc2ccccc2c1C[NH2+][C@H](CC)CO ZINC000009194018 170366180 /nfs/dbraw/zinc/36/61/80/170366180.db2.gz HVDCCUZHOOWTQT-OAHLLOKOSA-N 1 0 285.387 3.265 50 30 CGEARO C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1ccc2c(c1)OCCO2 ZINC000011047108 170414719 /nfs/dbraw/zinc/41/47/19/170414719.db2.gz YIKZTLTUJHYXTA-CYBMUJFWSA-N 1 0 294.354 3.180 50 30 CGEARO C[N@H+](Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000040161709 174196050 /nfs/dbraw/zinc/19/60/50/174196050.db2.gz VVOVIVCGVNTIKW-UHFFFAOYSA-N 1 0 254.308 3.329 50 30 CGEARO CC(C)[N@H+](Cc1ccc(C#N)cc1F)C1CCOCC1 ZINC000077323731 177253546 /nfs/dbraw/zinc/25/35/46/177253546.db2.gz LLLFBKOVPSFEKL-UHFFFAOYSA-N 1 0 276.355 3.087 50 30 CGEARO CC(=O)Cn1c[n+](Cc2ccccc2)c2cc(C)c(C)cc21 ZINC000002532618 261269620 /nfs/dbraw/zinc/26/96/20/261269620.db2.gz MXDPILWDFQMRFY-UHFFFAOYSA-N 1 0 293.390 3.183 50 30 CGEARO C[NH+](C)CC#CCn1c2ccccc2c2ccccc21 ZINC000002272391 273793035 /nfs/dbraw/zinc/79/30/35/273793035.db2.gz RDFJYNGOOBBAOR-UHFFFAOYSA-N 1 0 262.356 3.360 50 30 CGEARO CC(C)(C)[C@](O)(CC#CC[NH+]1CCCC1)c1ccccc1 ZINC000002269466 277263228 /nfs/dbraw/zinc/26/32/28/277263228.db2.gz ILIJYNTWIPCYLF-IBGZPJMESA-N 1 0 285.431 3.410 50 30 CGEARO C=CC[NH2+]CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000003288268 518950499 /nfs/dbraw/zinc/95/04/99/518950499.db2.gz HPEBGTVTBNMYDM-UHFFFAOYSA-N 1 0 282.343 3.193 50 30 CGEARO Cn1c2ccccc2c(C#N)c1C[NH2+]C1CCCCC1 ZINC000000380851 368353411 /nfs/dbraw/zinc/35/34/11/368353411.db2.gz SJWAPEPYDDDXQX-UHFFFAOYSA-N 1 0 267.376 3.472 50 30 CGEARO C=CC[NH2+]Cc1ccc(-c2ccc([C@@H](C)O)cc2)o1 ZINC000004942990 368560537 /nfs/dbraw/zinc/56/05/37/368560537.db2.gz YTLOTBRNIIHWEM-GFCCVEGCSA-N 1 0 257.333 3.276 50 30 CGEARO COc1ccccc1[C@@H](C)[NH2+]CCOc1ccc(C#N)cc1 ZINC000032666679 368941178 /nfs/dbraw/zinc/94/11/78/368941178.db2.gz RBECKMLDCQERFX-CQSZACIVSA-N 1 0 296.370 3.296 50 30 CGEARO C[C@H](CCc1ccc(O)cc1)[NH2+]Cc1ccc(C#N)cc1 ZINC000037140213 369066719 /nfs/dbraw/zinc/06/67/19/369066719.db2.gz BEWPDUBOWULZQR-CQSZACIVSA-N 1 0 280.371 3.375 50 30 CGEARO CC(C)[N@H+](C)Cc1ccccc1CNc1ncccc1C#N ZINC000052243847 369467814 /nfs/dbraw/zinc/46/78/14/369467814.db2.gz ZSIDMFWVEHGLJK-UHFFFAOYSA-N 1 0 294.402 3.406 50 30 CGEARO COC[C@@H](C)C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000067696157 369725538 /nfs/dbraw/zinc/72/55/38/369725538.db2.gz ANWXWTVVSNGKPD-CQSZACIVSA-N 1 0 272.392 3.053 50 30 CGEARO C[N@H+](Cc1cccc(C#N)c1)[C@H](CCO)c1ccccc1 ZINC000075898006 369920237 /nfs/dbraw/zinc/92/02/37/369920237.db2.gz QVDADPAQRJHNIK-GOSISDBHSA-N 1 0 280.371 3.114 50 30 CGEARO CN1CC[C@H]([NH2+]Cc2ccc(C#N)cc2)[C@@H]1c1ccccc1 ZINC000179046157 373831636 /nfs/dbraw/zinc/83/16/36/373831636.db2.gz OCEYQAZMLINEOZ-OALUTQOASA-N 1 0 291.398 3.093 50 30 CGEARO C=C1CC(C)(C(=O)Nc2ccc(CC[NH+](C)C)cc2)C1 ZINC000585122364 378396728 /nfs/dbraw/zinc/39/67/28/378396728.db2.gz YJEGHEOTBZKRLD-UHFFFAOYSA-N 1 0 272.392 3.086 50 30 CGEARO O[C@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@H]2CCC[C@@H]21 ZINC000013451039 285374804 /nfs/dbraw/zinc/37/48/04/285374804.db2.gz WTAZDFHOPHONGU-YZGWKJHDSA-N 1 0 295.426 3.261 50 30 CGEARO C[C@H]1CCCC[N@@H+]1Cc1c(C#N)c2ccccc2n1C ZINC000000806683 391910927 /nfs/dbraw/zinc/91/09/27/391910927.db2.gz KXZXVMGRGJASPU-ZDUSSCGKSA-N 1 0 267.376 3.424 50 30 CGEARO C=CCn1cc(C[N@@H+](CC)[C@@H]2CCOC(C)(C)C2)c(C)n1 ZINC000055155027 392097209 /nfs/dbraw/zinc/09/72/09/392097209.db2.gz XFCYIJQUYMHBBR-MRXNPFEDSA-N 1 0 291.439 3.157 50 30 CGEARO C[NH+](C)[C@@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000078617724 392219698 /nfs/dbraw/zinc/21/96/98/392219698.db2.gz LAECMBREBPHUMR-CYBMUJFWSA-N 1 0 297.324 3.107 50 30 CGEARO CCN(/C=[NH+]/c1c(C#N)cnn1-c1ccc(C)cc1)CC ZINC000004741199 170009017 /nfs/dbraw/zinc/00/90/17/170009017.db2.gz AQMAQFHKSUAZRG-LDADJPATSA-N 1 0 281.363 3.054 50 30 CGEARO C[C@@H]1C[C@](O)(C#Cc2cccc3ccccc23)[C@H](C)C[N@@H+]1C ZINC000005275414 170082162 /nfs/dbraw/zinc/08/21/62/170082162.db2.gz UATGXLFLKRXZBK-JXXFODFXSA-N 1 0 293.410 3.283 50 30 CGEARO COc1ccc(C(=O)C[n+]2ccc(C)c3ccccc32)cc1 ZINC000005681133 170127972 /nfs/dbraw/zinc/12/79/72/170127972.db2.gz TYLYDLFNYXQMQT-UHFFFAOYSA-N 1 0 292.358 3.327 50 30 CGEARO N#Cc1cccc(C[NH2+][C@@H]2CCOc3ccccc32)c1 ZINC000022816795 171399763 /nfs/dbraw/zinc/39/97/63/171399763.db2.gz QYFPTQWUVRVNPB-MRXNPFEDSA-N 1 0 264.328 3.172 50 30 CGEARO CCn1cc(C[N@@H+]2CCC[C@H](CCCOC)C2)cc1C#N ZINC000077285672 177248660 /nfs/dbraw/zinc/24/86/60/177248660.db2.gz XBSPFHGBCZBPHI-OAHLLOKOSA-N 1 0 289.423 3.018 50 30 CGEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccs1 ZINC000005716493 326816900 /nfs/dbraw/zinc/81/69/00/326816900.db2.gz RVVYUMILBJIUNY-UHFFFAOYSA-N 1 0 287.389 3.042 50 30 CGEARO Cc1c(C[N@H+](C)[C@H](c2ccccn2)C2CC2)cc(C#N)n1C ZINC000952974277 636775251 /nfs/dbraw/zinc/77/52/51/636775251.db2.gz VNROOWRPEIRYBZ-SFHVURJKSA-N 1 0 294.402 3.183 50 30 CGEARO CCC#CC[N@H+](C)CCOc1cccc(Cl)c1 ZINC001529168647 938071467 /nfs/dbraw/zinc/07/14/67/938071467.db2.gz JUQDMQAEUWKRPK-UHFFFAOYSA-N 1 0 251.757 3.064 50 30 CGEARO Cc1cc(C)c(C#N)c(SCC[NH+]2CCCCC2)n1 ZINC000000132850 368298244 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370108702 /nfs/dbraw/zinc/10/87/02/370108702.db2.gz REOLHIFGPPPUHI-UHFFFAOYSA-N 1 0 253.349 3.294 50 30 CGEARO COc1ccc(/C=C/C[NH+]2CCC(C)(C#N)CC2)cc1 ZINC000216414384 376163296 /nfs/dbraw/zinc/16/32/96/376163296.db2.gz CYPNGNNOHDKSOS-ONEGZZNKSA-N 1 0 270.376 3.334 50 30 CGEARO C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cccc(C#N)c1 ZINC000248734370 377389220 /nfs/dbraw/zinc/38/92/20/377389220.db2.gz PLGJNUNPWHXFFI-KKBVYLPWSA-N 1 0 282.387 3.166 50 30 CGEARO C[C@@H]1CCC[C@@H](C)N1[NH+]=Cc1ccc(N(C)C)cc1 ZINC000254739491 377713802 /nfs/dbraw/zinc/71/38/02/377713802.db2.gz IXODRPLFGLKPSZ-ZIAGYGMSSA-N 1 0 259.397 3.349 50 30 CGEARO CCn1cc(C[N@H+]2C[C@@H]3CC(C)=CC[C@@H]3C2)cc1C#N ZINC000071763093 184575427 /nfs/dbraw/zinc/57/54/27/184575427.db2.gz IURVCCRAJRIDCM-CVEARBPZSA-N 1 0 269.392 3.168 50 30 CGEARO C=CCc1ccc(OCC[C@H]2CCCC[NH2+]2)c(OC)c1 ZINC000042771248 391986478 /nfs/dbraw/zinc/98/64/78/391986478.db2.gz GFISLASBSLMZEN-OAHLLOKOSA-N 1 0 275.392 3.335 50 30 CGEARO C=CC[N@H+](Cc1cccs1)Cc1ccc(C(N)=O)cc1 ZINC000053781693 392086157 /nfs/dbraw/zinc/08/61/57/392086157.db2.gz ZAGDJWQLYDCFJD-UHFFFAOYSA-N 1 0 286.400 3.035 50 30 CGEARO N#CCCCC[N@H+]1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000076107619 392215509 /nfs/dbraw/zinc/21/55/09/392215509.db2.gz HSSVFUURTMJIRB-IRXDYDNUSA-N 1 0 272.392 3.268 50 30 CGEARO CC1=CCC[C@H](C)[C@@H]1C[N@H+](CCC#N)C[C@@H]1CCOC1 ZINC000225514108 393011968 /nfs/dbraw/zinc/01/19/68/393011968.db2.gz ODFYCODYORYLRZ-YESZJQIVSA-N 1 0 276.424 3.231 50 30 CGEARO CCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccco1 ZINC000004785515 170016982 /nfs/dbraw/zinc/01/69/82/170016982.db2.gz QEPBLEHAIHRYMK-GPILYODUSA-N 1 0 298.433 3.057 50 30 CGEARO N#Cc1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000004868798 170034179 /nfs/dbraw/zinc/03/41/79/170034179.db2.gz LVFLSSCHAYWOJR-UHFFFAOYSA-N 1 0 258.365 3.203 50 30 CGEARO N#Cc1cccnc1NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000040160653 174196097 /nfs/dbraw/zinc/19/60/97/174196097.db2.gz FRCXSXFOPBRIPZ-HNNXBMFYSA-N 1 0 296.374 3.185 50 30 CGEARO N#Cc1cccc(C[NH2+]C[C@H](c2ccco2)N2CCCC2)c1 ZINC000048301142 175425676 /nfs/dbraw/zinc/42/56/76/175425676.db2.gz RUQOWIBDQHXJDH-QGZVFWFLSA-N 1 0 295.386 3.078 50 30 CGEARO C#C[C@@](CC[N+]1(C)CCCCC1)(OC)c1ccccc1 ZINC000067194136 518351764 /nfs/dbraw/zinc/35/17/64/518351764.db2.gz AYFILDYVGAIKLQ-SFHVURJKSA-N 1 0 272.412 3.182 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000067818819 518598807 /nfs/dbraw/zinc/59/88/07/518598807.db2.gz LHJXRPSJYWVGCW-UHFFFAOYSA-N 1 0 270.376 3.235 50 30 CGEARO c1csc(C/[NH+]=C2/SC[C@H]3CCCCN23)c1 ZINC000102220698 634463449 /nfs/dbraw/zinc/46/34/49/634463449.db2.gz DOTLZQHKZGKFNC-LRZCVGBLSA-N 1 0 252.408 3.205 50 30 CGEARO CNC(=[NH2+])SCc1c(Cl)ccc2cccnc21 ZINC000048641275 798893117 /nfs/dbraw/zinc/89/31/17/798893117.db2.gz CZFVPHRJMGMTQA-UHFFFAOYSA-N 1 0 265.769 3.066 50 30 CGEARO CC[N@H+](CCOc1ccc(/C=N/O)cc1)Cc1ccccc1 ZINC000096027415 345901740 /nfs/dbraw/zinc/90/17/40/345901740.db2.gz WWHPQUAQQRUUPA-XMHGGMMESA-N 1 0 298.386 3.396 50 30 CGEARO C[C@]1([N+](=O)Cc2cccc(Cl)c2)CCCCC1=O ZINC000001919872 368442071 /nfs/dbraw/zinc/44/20/71/368442071.db2.gz DHFBUXJSJMKZEF-FBKCMUNRSA-N 1 0 265.740 3.171 50 30 CGEARO Cc1ccc2ccccc2c1C(=O)C[n+]1ccccc1 ZINC000003129864 368492640 /nfs/dbraw/zinc/49/26/40/368492640.db2.gz LCRSGAHFUWIFGF-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CCc1cc(OC)ccc1OCC[NH+]1CCCCC1 ZINC000004845185 368558841 /nfs/dbraw/zinc/55/88/41/368558841.db2.gz QKPFQHJBAWTRKD-UHFFFAOYSA-N 1 0 275.392 3.288 50 30 CGEARO CC(C)(C)C(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004392908 368546282 /nfs/dbraw/zinc/54/62/82/368546282.db2.gz JDTYTOPRWQKSGH-UHFFFAOYSA-N 1 0 284.359 3.244 50 30 CGEARO C[N+](=O)CCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000012351152 368608355 /nfs/dbraw/zinc/60/83/55/368608355.db2.gz LULQNUWRFIBRLJ-SFQUDFHCSA-N 1 0 253.301 3.137 50 30 CGEARO CC(=O)Nc1cccc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000028925019 368890198 /nfs/dbraw/zinc/89/01/98/368890198.db2.gz SBXHACSRDZBAHT-CYBMUJFWSA-N 1 0 293.370 3.367 50 30 CGEARO Cc1ccccc1[C@](C#N)(CCCN1CC[NH2+]CC1)C(C)C ZINC000036430589 369022716 /nfs/dbraw/zinc/02/27/16/369022716.db2.gz FHQBVRVZHVUZQJ-IBGZPJMESA-N 1 0 299.462 3.098 50 30 CGEARO C[N@H+](CCCC#N)Cc1ccc(Br)cc1 ZINC000042224082 369205013 /nfs/dbraw/zinc/20/50/13/369205013.db2.gz WUAZSBSKUDWZJX-UHFFFAOYSA-N 1 0 267.170 3.185 50 30 CGEARO COc1ccc([C@@H](C)[NH2+]Cc2cccc(C#N)c2)cc1OC ZINC000048367608 369344193 /nfs/dbraw/zinc/34/41/93/369344193.db2.gz HAGUBWWLOVAAEN-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO N#Cc1c(F)cccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057398745 369537149 /nfs/dbraw/zinc/53/71/49/369537149.db2.gz VIJUHQNGQHKMRJ-UHFFFAOYSA-N 1 0 295.361 3.020 50 30 CGEARO C=CCN1CCC([NH2+][C@H]2CCCOc3ccccc32)CC1 ZINC000089893976 370048850 /nfs/dbraw/zinc/04/88/50/370048850.db2.gz BSUCVSNAVNXVCP-KRWDZBQOSA-N 1 0 286.419 3.140 50 30 CGEARO CC1(C#N)CC[NH+]([C@H]2CCN(c3ccc(F)cc3)C2)CC1 ZINC000670448904 543155414 /nfs/dbraw/zinc/15/54/14/543155414.db2.gz QNCAXAGBLHIXGI-INIZCTEOSA-N 1 0 287.382 3.030 50 30 CGEARO C=CCc1cccc(OC)c1OCC[NH2+]CCCC ZINC000003001276 169849000 /nfs/dbraw/zinc/84/90/00/169849000.db2.gz RGVQCPUCIYMUOU-UHFFFAOYSA-N 1 0 263.381 3.192 50 30 CGEARO CC[NH+](CC)[C@@H](CNc1ccc(C#N)cn1)c1ccccc1 ZINC000020027651 170972984 /nfs/dbraw/zinc/97/29/84/170972984.db2.gz KJMMZNRFUUCRIN-KRWDZBQOSA-N 1 0 294.402 3.448 50 30 CGEARO N#CC1(c2ccccc2)CCC2(CC1)[NH2+]CCS2 ZINC000043827936 175115132 /nfs/dbraw/zinc/11/51/32/175115132.db2.gz GXRZOTTXYNIPRZ-UHFFFAOYSA-N 1 0 258.390 3.055 50 30 CGEARO C#CC(C)(C)[N@H+]1C[C@H](C)[C@](O)(c2ccccc2)C[C@H]1C ZINC000016310421 275378871 /nfs/dbraw/zinc/37/88/71/275378871.db2.gz IAAKUFFGGFOSEZ-DAYGRLMNSA-N 1 0 271.404 3.016 50 30 CGEARO C#Cc1ccc(C[NH2+][C@@H]2CCOc3ccccc32)cc1 ZINC000328587405 275388120 /nfs/dbraw/zinc/38/81/20/275388120.db2.gz MTPUKDOMUJPXSC-QGZVFWFLSA-N 1 0 263.340 3.281 50 30 CGEARO C=CC[NH2+][C@@H]1CCCc2ncc(C(F)(F)F)cc21 ZINC000130675712 275432039 /nfs/dbraw/zinc/43/20/39/275432039.db2.gz STOCBSZRQVQNGW-LLVKDONJSA-N 1 0 256.271 3.253 50 30 CGEARO CC(C)[C@](O)(CC#CC[NH+]1CCCC1)c1ccccc1 ZINC000001806259 277987919 /nfs/dbraw/zinc/98/79/19/277987919.db2.gz OYSCCQXOURQVRE-GOSISDBHSA-N 1 0 271.404 3.020 50 30 CGEARO C[NH+](C)CCC#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000001876185 289107465 /nfs/dbraw/zinc/10/74/65/289107465.db2.gz KMDYTGMCPFOBFK-IBGZPJMESA-N 1 0 285.431 3.410 50 30 CGEARO C#CCC[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000083812493 567028073 /nfs/dbraw/zinc/02/80/73/567028073.db2.gz AEXWPHWAULWSCE-ZDUSSCGKSA-N 1 0 254.333 3.031 50 30 CGEARO CCCC[N@H+](Cc1c[nH]c(C#N)c1)Cc1ccncc1 ZINC000952969211 614960827 /nfs/dbraw/zinc/96/08/27/614960827.db2.gz IEHMLFRNHIICPZ-UHFFFAOYSA-N 1 0 268.364 3.084 50 30 CGEARO C=CCNC(=O)C[N@H+](Cc1ccsc1)C1CCCCC1 ZINC001506415835 937989856 /nfs/dbraw/zinc/98/98/56/937989856.db2.gz APCCZFASXYKCDL-UHFFFAOYSA-N 1 0 292.448 3.185 50 30 CGEARO N#CCCCC[N@H+](C[C@H]1CCCO1)C1CCCC1 ZINC000096441479 230373108 /nfs/dbraw/zinc/37/31/08/230373108.db2.gz WCPWZORTEPXZQO-OAHLLOKOSA-N 1 0 250.386 3.104 50 30 CGEARO CC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1 ZINC000015635763 344884235 /nfs/dbraw/zinc/88/42/35/344884235.db2.gz GIRSNPDJFOUYKR-UHFFFAOYSA-N 1 0 276.359 3.307 50 30 CGEARO C=CC[N@H+]1CC[C@@](OC(=O)CC)(c2ccccc2)[C@H]1C ZINC000095882832 345900905 /nfs/dbraw/zinc/90/09/05/345900905.db2.gz NRNQVJYBJWYAOG-PBHICJAKSA-N 1 0 273.376 3.115 50 30 CGEARO N#Cc1ccc(C[N@H+]2CC[C@H](O)C[C@H]2c2ccccc2)cc1 ZINC000602220992 347941921 /nfs/dbraw/zinc/94/19/21/347941921.db2.gz MQMSYCHVJCZZLV-OALUTQOASA-N 1 0 292.382 3.256 50 30 CGEARO COc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1 ZINC000001667030 368427789 /nfs/dbraw/zinc/42/77/89/368427789.db2.gz IGXAAMIOCFLOAO-UHFFFAOYSA-N 1 0 278.331 3.019 50 30 CGEARO C[N@@H+]1CCc2[nH]c(=S)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000002489508 368457493 /nfs/dbraw/zinc/45/74/93/368457493.db2.gz KZBPZFRZMCHSLA-UHFFFAOYSA-N 1 0 299.374 3.036 50 30 CGEARO CCCn1c[n+](CC(=O)c2ccccc2)c2ccccc21 ZINC000002532604 368462125 /nfs/dbraw/zinc/46/21/25/368462125.db2.gz BPGKBPQBAJJLBC-UHFFFAOYSA-N 1 0 279.363 3.222 50 30 CGEARO COc1ccc(C[N+](=O)Cc2ccc(Cl)cc2)cc1 ZINC000012951897 368635833 /nfs/dbraw/zinc/63/58/33/368635833.db2.gz OPMJRHLHENYGJU-YVLHZVERSA-N 1 0 275.735 3.478 50 30 CGEARO C[C@H]1C[N@@H+](CCCOc2ccc(C#N)cc2)CC[C@@H]1C ZINC000016527144 368714815 /nfs/dbraw/zinc/71/48/15/368714815.db2.gz HWZLSEBEJBYUHX-GJZGRUSLSA-N 1 0 272.392 3.305 50 30 CGEARO Cc1ccc(-c2c[n+](CC(=O)C(C)(C)C)c3n2CCC3)cc1 ZINC000016972490 368723922 /nfs/dbraw/zinc/72/39/22/368723922.db2.gz KBSHMLSNDFKOSR-UHFFFAOYSA-N 1 0 297.422 3.312 50 30 CGEARO N#Cc1cccnc1NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000026760869 368864056 /nfs/dbraw/zinc/86/40/56/368864056.db2.gz BUCOPLLXRUCXQR-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO CC[N@H+](CCOc1ccc(C#N)cc1)Cc1ccccc1 ZINC000034652382 368976837 /nfs/dbraw/zinc/97/68/37/368976837.db2.gz PXOLNZUOPJAOCZ-UHFFFAOYSA-N 1 0 280.371 3.459 50 30 CGEARO C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cccc(C#N)c1 ZINC000134796773 299402655 /nfs/dbraw/zinc/40/26/55/299402655.db2.gz PLGJNUNPWHXFFI-SJWGOKEGSA-N 1 0 282.387 3.166 50 30 CGEARO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CCCCC#N ZINC000057626666 369543701 /nfs/dbraw/zinc/54/37/01/369543701.db2.gz DRYCMYZKZJEYTP-GFCCVEGCSA-N 1 0 261.325 3.281 50 30 CGEARO C[C@H](c1cccc(-c2ncccc2C#N)c1)[NH+](C)C ZINC000067847243 369731773 /nfs/dbraw/zinc/73/17/73/369731773.db2.gz ZTHMPBCQNMOLDY-GFCCVEGCSA-N 1 0 251.333 3.243 50 30 CGEARO C=CCCC(=O)N1CCC(CC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000095418712 370186471 /nfs/dbraw/zinc/18/64/71/370186471.db2.gz WWUUIMKUWDJXMJ-INIZCTEOSA-N 1 0 292.467 3.456 50 30 CGEARO N#CCCCC[NH2+][C@@H]1CCO[C@H]1c1ccc(Cl)cc1 ZINC000192064445 130362166 /nfs/dbraw/zinc/36/21/66/130362166.db2.gz JAOIRVKWUHAWEU-CABCVRRESA-N 1 0 278.783 3.453 50 30 CGEARO COc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1 ZINC000001771337 169756397 /nfs/dbraw/zinc/75/63/97/169756397.db2.gz YJAVIBSBWLCIMY-UHFFFAOYSA-N 1 0 292.358 3.327 50 30 CGEARO CCCCCCC(=NNC(N)=[NH2+])c1ccccc1C ZINC000004760428 170012660 /nfs/dbraw/zinc/01/26/60/170012660.db2.gz KMZGNFMUHUJUPR-NBVRZTHBSA-N 1 0 260.385 3.153 50 30 CGEARO CC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 ZINC000005613439 260018855 /nfs/dbraw/zinc/01/88/55/260018855.db2.gz PUSKQJPLKOBVLV-UHFFFAOYSA-N 1 0 290.342 3.213 50 30 CGEARO C=C(C)C[NH2+][C@H](C)c1ccc(N2CCCC2=O)cc1 ZINC000096491304 526626106 /nfs/dbraw/zinc/62/61/06/526626106.db2.gz JSKJLFBUAFXVER-CYBMUJFWSA-N 1 0 258.365 3.040 50 30 CGEARO CC1=C2CC[N@H+](Cc3ccccc3)C[C@H]2CCC1=O ZINC000038340153 344955574 /nfs/dbraw/zinc/95/55/74/344955574.db2.gz RSYVNHWRVIQHLV-OAHLLOKOSA-N 1 0 255.361 3.188 50 30 CGEARO C[NH+]=C(NCc1cc2ccccc2o1)NC1CCCCC1 ZINC000072271891 345408055 /nfs/dbraw/zinc/40/80/55/345408055.db2.gz PRQRXBSMWSUJLB-UHFFFAOYSA-N 1 0 285.391 3.431 50 30 CGEARO C[C@@H]([NH2+]CCCO)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587183 201943945 /nfs/dbraw/zinc/94/39/45/201943945.db2.gz DDADIDCFNYRONC-CQSZACIVSA-N 1 0 280.371 3.258 50 30 CGEARO N#Cc1ccc(C[N@H+]2CC[C@@H](O)C[C@@H]2c2ccccc2)cc1 ZINC000602220994 347942156 /nfs/dbraw/zinc/94/21/56/347942156.db2.gz MQMSYCHVJCZZLV-RTBURBONSA-N 1 0 292.382 3.256 50 30 CGEARO CCc1ccc(C)[n+](CC(=O)c2ccc(C)cc2)c1 ZINC000003156772 368493692 /nfs/dbraw/zinc/49/36/92/368493692.db2.gz CWDRBXDWZHOXQG-UHFFFAOYSA-N 1 0 254.353 3.036 50 30 CGEARO Cc1c(C[NH2+]Cc2ccccc2Cl)cc(C#N)n1C ZINC000014134921 368675677 /nfs/dbraw/zinc/67/56/77/368675677.db2.gz BCJPVYHXLSDKKB-UHFFFAOYSA-N 1 0 273.767 3.148 50 30 CGEARO CC(=O)Nc1cccc([C@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000028925020 368890161 /nfs/dbraw/zinc/89/01/61/368890161.db2.gz SBXHACSRDZBAHT-ZDUSSCGKSA-N 1 0 293.370 3.367 50 30 CGEARO CC(C)[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1 ZINC000032777894 368943807 /nfs/dbraw/zinc/94/38/07/368943807.db2.gz SJVXCRNMCDBVPF-UHFFFAOYSA-N 1 0 291.782 3.023 50 30 CGEARO Cc1ccccc1[C@@](C#N)(CCCN1CC[NH2+]CC1)C(C)C ZINC000036430590 369022047 /nfs/dbraw/zinc/02/20/47/369022047.db2.gz FHQBVRVZHVUZQJ-LJQANCHMSA-N 1 0 299.462 3.098 50 30 CGEARO C[N@H+](CCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638601 369470047 /nfs/dbraw/zinc/47/00/47/369470047.db2.gz FGQCPQXNILTERB-UONOGXRCSA-N 1 0 299.201 3.187 50 30 CGEARO C[C@@H]1CC[N@H+](CCCCC#N)CCN1Cc1ccccc1 ZINC000076120093 369932238 /nfs/dbraw/zinc/93/22/38/369932238.db2.gz VXRLLNPHXMJAND-QGZVFWFLSA-N 1 0 285.435 3.277 50 30 CGEARO N#Cc1ccccc1OCC[N@@H+]1CCc2sccc2C1 ZINC000097094340 370223226 /nfs/dbraw/zinc/22/32/26/370223226.db2.gz HIRYPWNGBOOTOT-UHFFFAOYSA-N 1 0 284.384 3.057 50 30 CGEARO Cc1[nH]c(C#N)cc1-c1ccc([C@H](C)[NH+]2CCOCC2)cc1 ZINC000426423379 372157000 /nfs/dbraw/zinc/15/70/00/372157000.db2.gz KHWQSYNJIXNWNL-AWEZNQCLSA-N 1 0 295.386 3.255 50 30 CGEARO N#Cc1ccc2c(C[NH+]3CCCCCC3)c[nH]c2c1 ZINC000260059959 190038849 /nfs/dbraw/zinc/03/88/49/190038849.db2.gz MSVAIIPWNHSZNF-UHFFFAOYSA-N 1 0 253.349 3.416 50 30 CGEARO C=CCOc1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)cc1 ZINC000226429597 376359262 /nfs/dbraw/zinc/35/92/62/376359262.db2.gz IZIPJUDDGSBLQV-OKZBNKHCSA-N 1 0 287.403 3.207 50 30 biogenic CGEARO COc1ccc([C@H](C)[NH2+]Cc2ccc(C#N)cc2)cc1OC ZINC000048367602 256863333 /nfs/dbraw/zinc/86/33/33/256863333.db2.gz FILJAPXJZWIDSK-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO C=CCc1cc(C)cc(C)c1OCC[NH2+]C[C@@H]1CCCO1 ZINC000004842990 170028973 /nfs/dbraw/zinc/02/89/73/170028973.db2.gz JMOUBHIPCWKXOR-KRWDZBQOSA-N 1 0 289.419 3.179 50 30 CGEARO CN(C)[C@H](C[NH2+]Cc1cccc(C#N)c1)c1ccsc1 ZINC000045822225 175384349 /nfs/dbraw/zinc/38/43/49/175384349.db2.gz ZJXHZEVYZOELDO-MRXNPFEDSA-N 1 0 285.416 3.012 50 30 CGEARO C[NH+](C)[C@@H]1CCCN(c2ccc(C#N)c(Cl)c2)CC1 ZINC000253416942 273806762 /nfs/dbraw/zinc/80/67/62/273806762.db2.gz VEXZMDQRXLSUFD-CYBMUJFWSA-N 1 0 277.799 3.132 50 30 CGEARO CN1CC[C@H]([NH2+]Cc2ccc(C#N)cc2)[C@H]1c1ccccc1 ZINC000245655452 277172380 /nfs/dbraw/zinc/17/23/80/277172380.db2.gz OCEYQAZMLINEOZ-RBUKOAKNSA-N 1 0 291.398 3.093 50 30 CGEARO N#CCC[C@@H](C#N)C[N@@H+]1CCCC2(CCCCC2)C1 ZINC000071902824 303154436 /nfs/dbraw/zinc/15/44/36/303154436.db2.gz HLOOUQRUCANFAW-HNNXBMFYSA-N 1 0 259.397 3.476 50 30 CGEARO N#Cc1cccc(NCC2([NH+]3CCCCC3)CCCC2)n1 ZINC000952869094 800684955 /nfs/dbraw/zinc/68/49/55/800684955.db2.gz IDFLJTLCKJZDDY-UHFFFAOYSA-N 1 0 284.407 3.164 50 30 CGEARO CSC(NCc1ccccn1)=[NH+]C1CCCCC1 ZINC000096027839 185067635 /nfs/dbraw/zinc/06/76/35/185067635.db2.gz VCZLDCHDVGMHGM-UHFFFAOYSA-N 1 0 263.410 3.223 50 30 CGEARO CCCC[NH+]=C(NCc1ccccc1)N1CCCC1 ZINC000072271877 345407803 /nfs/dbraw/zinc/40/78/03/345407803.db2.gz VJJFMYZVLZNYBP-UHFFFAOYSA-N 1 0 259.397 3.028 50 30 CGEARO N#Cc1ccc(NCc2ccccc2C[NH+]2CCCC2)cn1 ZINC000195535261 189677117 /nfs/dbraw/zinc/67/71/17/189677117.db2.gz YOWRKCMHOBAUTA-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO O=[N+](Cc1cc(Br)ccc1O)c1ccccc1 ZINC000000078401 368283726 /nfs/dbraw/zinc/28/37/26/368283726.db2.gz UZTVOESGWFDCLL-DHDCSXOGSA-N 1 0 292.132 3.416 50 30 CGEARO Cc1ccc[n+](CC(=O)c2ccc3ccccc3c2)c1 ZINC000001667292 368428686 /nfs/dbraw/zinc/42/86/86/368428686.db2.gz JAQCCJNQKYORQJ-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO N#Cc1ccc(C(=O)c2ccc(C[NH+]3CC=CC3)cc2)cc1 ZINC000002514887 368458560 /nfs/dbraw/zinc/45/85/60/368458560.db2.gz RAHZNVJFHHFGFF-UHFFFAOYSA-N 1 0 288.350 3.161 50 30 CGEARO N#Cc1ccc(C(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000002514553 368459468 /nfs/dbraw/zinc/45/94/68/368459468.db2.gz PDOJYUJHYROZFM-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO Cc1cccc[n+]1[C@H](C)C(=O)c1ccc(Cl)cc1 ZINC000003131045 368492907 /nfs/dbraw/zinc/49/29/07/368492907.db2.gz KZXOELAHTGYMTO-GFCCVEGCSA-N 1 0 260.744 3.380 50 30 CGEARO C[C@@H]1C[C@](CC#N)(Cc2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004006540 368525534 /nfs/dbraw/zinc/52/55/34/368525534.db2.gz RNTBUEWRNSUQKM-BFYDXBDKSA-N 1 0 256.393 3.489 50 30 CGEARO CC[N@H+](Cc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2 ZINC000011351386 368590382 /nfs/dbraw/zinc/59/03/82/368590382.db2.gz JVSXBKOMGLZKJL-UHFFFAOYSA-N 1 0 294.354 3.309 50 30 CGEARO COc1ccc(C[N@H+](C)Cc2ccc(C#N)cc2)c(OC)c1 ZINC000015298219 368693620 /nfs/dbraw/zinc/69/36/20/368693620.db2.gz BGRQIOWKJKYSQJ-UHFFFAOYSA-N 1 0 296.370 3.207 50 30 CGEARO C=CC[C@H]1Cc2c(cccc2[N+](=O)[O-])[C@H](CC=C)[NH2+]1 ZINC000019905390 368778978 /nfs/dbraw/zinc/77/89/78/368778978.db2.gz CBQMAJLPPKKVSK-FZMZJTMJSA-N 1 0 258.321 3.302 50 30 CGEARO N#Cc1c(F)cccc1OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000055282497 369513689 /nfs/dbraw/zinc/51/36/89/369513689.db2.gz HYQUERPOZUUPEA-XJKSGUPXSA-N 1 0 288.366 3.341 50 30 CGEARO C=CCCC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)[C@H](C)C1 ZINC000079558302 369971557 /nfs/dbraw/zinc/97/15/57/369971557.db2.gz OLKHVIWAARTYGR-NVXWUHKLSA-N 1 0 286.419 3.122 50 30 CGEARO N#Cc1cc(C[N@H+](Cc2ccco2)C2CCCC2)ccn1 ZINC000089797726 370047126 /nfs/dbraw/zinc/04/71/26/370047126.db2.gz UNGOZGKMVAMJSS-UHFFFAOYSA-N 1 0 281.359 3.491 50 30 CGEARO C=CC[C@H](C)[C@H](C)[NH2+]CCc1cn2ccccc2n1 ZINC000095419950 370186942 /nfs/dbraw/zinc/18/69/42/370186942.db2.gz ZSWSATUNAVUCDO-KBPBESRZSA-N 1 0 257.381 3.067 50 30 CGEARO C=CC(=O)NC[C@H](Cc1ccccc1)[NH+](CC)CC ZINC000328596830 374368520 /nfs/dbraw/zinc/36/85/20/374368520.db2.gz ANSSKQSTHXWNNZ-HNNXBMFYSA-N 1 0 260.381 3.082 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H](n2cnc3ccccc32)C1 ZINC000222103923 376229434 /nfs/dbraw/zinc/22/94/34/376229434.db2.gz SBBYKYMUZVXOCF-HZPDHXFCSA-N 1 0 299.418 3.000 50 30 CGEARO FC(F)Oc1ccccc1C=NNC1=NCCCCC1 ZINC000254309350 377705741 /nfs/dbraw/zinc/70/57/41/377705741.db2.gz RAUCQDLQSMTOAW-UHFFFAOYSA-N 1 0 281.306 3.184 50 30 CGEARO Nc1nc(-c2cccs2)cn1N=Cc1ccccc1 ZINC000254532592 377710365 /nfs/dbraw/zinc/71/03/65/377710365.db2.gz HKWRPQGMJRORIH-UHFFFAOYSA-N 1 0 268.345 3.076 50 30 CGEARO C[N+](C)(CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000001302289 169694878 /nfs/dbraw/zinc/69/48/78/169694878.db2.gz OOAXTPFQXASXEM-UHFFFAOYSA-N 1 0 274.387 3.166 50 30 CGEARO C[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)c1cccc(O)c1 ZINC000181504820 533445958 /nfs/dbraw/zinc/44/59/58/533445958.db2.gz QNZUUBYRTKFXNA-LLVKDONJSA-N 1 0 270.307 3.254 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2c1[nH]c2ccccc2c1CCO ZINC000005158010 391923460 /nfs/dbraw/zinc/92/34/60/391923460.db2.gz YAUKSCGKZYUZRH-DEYYWGMASA-N 1 0 296.414 3.272 50 30 in-vitro CGEARO C=CCn1cc(C[NH2+]CCc2ccc(CC)cc2)c(C)n1 ZINC000055384023 392096632 /nfs/dbraw/zinc/09/66/32/392096632.db2.gz VDAUGMYOTPVNOD-UHFFFAOYSA-N 1 0 283.419 3.272 50 30 CGEARO CC(C)[C@H]([NH2+][C@@H]1CCC[C@H](C#N)C1)c1nnc2ccccn21 ZINC000252508505 393124093 /nfs/dbraw/zinc/12/40/93/393124093.db2.gz XOHVNXQZUBORIU-LZWOXQAQSA-N 1 0 297.406 3.098 50 30 CGEARO Cc1ccc([NH+]=C(c2ccccc2)N2CCOCC2)cc1 ZINC000252622677 393124348 /nfs/dbraw/zinc/12/43/48/393124348.db2.gz OAGKJSSEIPLGOO-UHFFFAOYSA-N 1 0 280.371 3.406 50 30 CGEARO CC1(C#N)CC[NH+]([C@@H]2CCN(c3ccc(F)cc3)C2)CC1 ZINC000670448905 543155675 /nfs/dbraw/zinc/15/56/75/543155675.db2.gz QNCAXAGBLHIXGI-MRXNPFEDSA-N 1 0 287.382 3.030 50 30 CGEARO COC(=O)c1ccc(C[N+](=O)c2ccccc2C)cc1 ZINC000005012854 170054990 /nfs/dbraw/zinc/05/49/90/170054990.db2.gz KNGKTNLGFFZMFR-BOPFTXTBSA-N 1 0 269.300 3.043 50 30 CGEARO O[C@@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@@H]2CCC[C@H]21 ZINC000005044024 170060395 /nfs/dbraw/zinc/06/03/95/170060395.db2.gz WTAZDFHOPHONGU-SXLOBPIMSA-N 1 0 295.426 3.261 50 30 CGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(F)cc2)c1 ZINC000005710507 170131792 /nfs/dbraw/zinc/13/17/92/170131792.db2.gz WNPAMTIDDIJZBJ-UHFFFAOYSA-N 1 0 280.322 3.458 50 30 CGEARO Cc1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000005793410 170140663 /nfs/dbraw/zinc/14/06/63/170140663.db2.gz OVLNEKYLYFVEHB-UHFFFAOYSA-N 1 0 281.162 3.472 50 30 CGEARO N#Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000005902542 170152592 /nfs/dbraw/zinc/15/25/92/170152592.db2.gz LBTLIJXWILWKAZ-UHFFFAOYSA-N 1 0 299.353 3.396 50 30 CGEARO NC(=[NH2+])Nc1ccc(C=C2C=Cc3ccccc32)cc1 ZINC000006118959 170177150 /nfs/dbraw/zinc/17/71/50/170177150.db2.gz BOGIJBDMOQJRFY-KAMYIIQDSA-N 1 0 261.328 3.159 50 30 CGEARO C[C@@H](CCc1ccc(O)cc1)[NH2+]Cc1ccc(C#N)cc1 ZINC000037140212 172978815 /nfs/dbraw/zinc/97/88/15/172978815.db2.gz BEWPDUBOWULZQR-AWEZNQCLSA-N 1 0 280.371 3.375 50 30 CGEARO CC[NH+](CC)Cc1ccc(CNc2ncccc2C#N)cc1 ZINC000040004981 174182604 /nfs/dbraw/zinc/18/26/04/174182604.db2.gz GNGMNMLNJBQWPU-UHFFFAOYSA-N 1 0 294.402 3.407 50 30 CGEARO N#Cc1cccc([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1 ZINC000032900902 279534801 /nfs/dbraw/zinc/53/48/01/279534801.db2.gz DCWUUNONXCFLDV-QGZVFWFLSA-N 1 0 273.339 3.275 50 30 CGEARO C=CCn1ncc(C[NH+]2CCC(c3ccncc3)CC2)c1C ZINC000820505255 800454470 /nfs/dbraw/zinc/45/44/70/800454470.db2.gz GHERNWRYMVFKFA-UHFFFAOYSA-N 1 0 296.418 3.152 50 30 CGEARO CC[C@H](CC#N)[NH2+][C@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000400353775 346589439 /nfs/dbraw/zinc/58/94/39/346589439.db2.gz AKGCHYHFYVCKSB-MGPQQGTHSA-N 1 0 295.427 3.056 50 30 CGEARO CCC[N@H+](Cc1cc(C)no1)Cc1ccc(C#N)cc1 ZINC000047740217 369326444 /nfs/dbraw/zinc/32/64/44/369326444.db2.gz MYCPWVJZFCUXSQ-UHFFFAOYSA-N 1 0 269.348 3.267 50 30 CGEARO N#CCCN1CCC[C@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000065606301 369685415 /nfs/dbraw/zinc/68/54/15/369685415.db2.gz 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/nfs/dbraw/zinc/67/97/14/372679714.db2.gz FUIYTYHTYZVOQP-UHFFFAOYSA-N 1 0 297.402 3.074 50 30 CGEARO Cc1ccc[n+](CC(=O)c2c(C)cc(C)cc2C)c1 ZINC000001902369 169762844 /nfs/dbraw/zinc/76/28/44/169762844.db2.gz LJAUNKNRHGCRMY-UHFFFAOYSA-N 1 0 254.353 3.091 50 30 CGEARO CC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCC2)CC1 ZINC000003638813 169905573 /nfs/dbraw/zinc/90/55/73/169905573.db2.gz KTWMDAUMLGETQO-UHFFFAOYSA-N 1 0 282.448 3.375 50 30 CGEARO COc1cccc(C(=O)C[n+]2csc3ccccc32)c1 ZINC000005676294 170127159 /nfs/dbraw/zinc/12/71/59/170127159.db2.gz SVZYLRQHCYTMOM-UHFFFAOYSA-N 1 0 284.360 3.080 50 30 CGEARO C=C(C)C[N@H+](CC)C[C@H](O)c1ccc(Cl)cc1 ZINC000040050361 174184893 /nfs/dbraw/zinc/18/48/93/174184893.db2.gz NIHNHQKQMBVIAK-AWEZNQCLSA-N 1 0 253.773 3.271 50 30 CGEARO CCn1cc(C[N@@H+]2CCC[C@@H]2c2ccccn2)cc1C#N ZINC000072152760 176327334 /nfs/dbraw/zinc/32/73/34/176327334.db2.gz YJZVSNDDXNBXTR-QGZVFWFLSA-N 1 0 280.375 3.112 50 30 CGEARO C[C@@H]1C[C@@](CC#N)(Cc2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004006538 274397950 /nfs/dbraw/zinc/39/79/50/274397950.db2.gz RNTBUEWRNSUQKM-INMHGKMJSA-N 1 0 256.393 3.489 50 30 CGEARO C=CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]21 ZINC000004043165 277872652 /nfs/dbraw/zinc/87/26/52/277872652.db2.gz CSHHGJGWKOPDNO-XLKGFZLASA-N 1 0 289.419 3.076 50 30 biogenic CGEARO N#CCCCC[NH2+][C@H]1CCO[C@H]1c1ccc(Cl)cc1 ZINC000192064455 303149524 /nfs/dbraw/zinc/14/95/24/303149524.db2.gz JAOIRVKWUHAWEU-GJZGRUSLSA-N 1 0 278.783 3.453 50 30 CGEARO C=C(C)C[NH2+][C@H](C)c1ccc(-c2cncnc2)cc1 ZINC000096492213 526627171 /nfs/dbraw/zinc/62/71/71/526627171.db2.gz QCDAVODTMFTNAL-CYBMUJFWSA-N 1 0 253.349 3.370 50 30 CGEARO CCCC[NH+]=C(NCC1(c2ccccc2)CC1)NC1CC1 ZINC000075583474 625188909 /nfs/dbraw/zinc/18/89/09/625188909.db2.gz DXJNSJIYDGVSKH-UHFFFAOYSA-N 1 0 285.435 3.216 50 30 CGEARO C=CCC[C@H](O)C[N@@H+]1CCC[C@H](c2c[nH]c3ncccc23)C1 ZINC000585133582 799679058 /nfs/dbraw/zinc/67/90/58/799679058.db2.gz MMMFPBDBPOIVKE-GJZGRUSLSA-N 1 0 299.418 3.069 50 30 CGEARO c1ccc(C2(CNC(NC3CCCC3)=[NH+]C3CC3)CC2)cc1 ZINC000072271946 345408356 /nfs/dbraw/zinc/40/83/56/345408356.db2.gz ODRZVSLGEKKEIS-UHFFFAOYSA-N 1 0 297.446 3.358 50 30 CGEARO CCCCCCCCCCCCCC#C[C@H](O)[C@@H]([NH3+])CO ZINC000085482368 179080343 /nfs/dbraw/zinc/08/03/43/179080343.db2.gz YJXGFSAKPYAXAY-ROUUACIJSA-N 1 0 297.483 3.371 50 30 CGEARO CC1(C)CC(/N=C/c2ccccc2O)CC(C)(C)[NH2+]1 ZINC000000135682 368298763 /nfs/dbraw/zinc/29/87/63/368298763.db2.gz NNIAULIOWBELLZ-GZTJUZNOSA-N 1 0 260.381 3.120 50 30 CGEARO C[C@@]1([N+](=O)Cc2cccc(Cl)c2)CCCCC1=O ZINC000001919870 368441417 /nfs/dbraw/zinc/44/14/17/368441417.db2.gz DHFBUXJSJMKZEF-KWZJRMENSA-N 1 0 265.740 3.171 50 30 CGEARO C[N+](C)(C)[C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000001674269 368430540 /nfs/dbraw/zinc/43/05/40/368430540.db2.gz VZUBWZLCMOBZAU-INIZCTEOSA-N 1 0 254.353 3.317 50 30 CGEARO Cc1cc(C)c(C(=O)C[n+]2cc(C)cc(C)c2)c(C)c1 ZINC000001823764 368439380 /nfs/dbraw/zinc/43/93/80/368439380.db2.gz AAXKLQPSEOTXPO-UHFFFAOYSA-N 1 0 268.380 3.399 50 30 CGEARO CC(C)[N@H+](C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000002481755 368455442 /nfs/dbraw/zinc/45/54/42/368455442.db2.gz XJSGWHDXBKMGSY-UHFFFAOYSA-N 1 0 293.410 3.266 50 30 CGEARO C#CCOc1ccc(C[NH2+]Cc2ccccc2)cc1OCC ZINC000002863726 368482972 /nfs/dbraw/zinc/48/29/72/368482972.db2.gz RBHXASDABGGMBY-UHFFFAOYSA-N 1 0 295.382 3.387 50 30 CGEARO C[N@H+](CCC(=O)Nc1ccc(C#N)cc1)Cc1cccs1 ZINC000012938060 368635507 /nfs/dbraw/zinc/63/55/07/368635507.db2.gz AMOISJUPVXHDBB-UHFFFAOYSA-N 1 0 299.399 3.080 50 30 CGEARO N#Cc1ccc(NCc2ccccc2C[NH+]2CCCC2)nc1 ZINC000024528692 368831644 /nfs/dbraw/zinc/83/16/44/368831644.db2.gz GMSVXUOXDQFTSW-UHFFFAOYSA-N 1 0 292.386 3.161 50 30 CGEARO N#CCCCC[N@H+]1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000076107623 369930668 /nfs/dbraw/zinc/93/06/68/369930668.db2.gz HSSVFUURTMJIRB-SJORKVTESA-N 1 0 272.392 3.268 50 30 CGEARO Cc1c(CNc2cc(C[NH+](C)C)ccc2C)cc(C#N)n1C ZINC000095429316 370191317 /nfs/dbraw/zinc/19/13/17/370191317.db2.gz MVQVZEWURLERGH-UHFFFAOYSA-N 1 0 296.418 3.187 50 30 CGEARO CS/C(=[NH+]/Cc1ccco1)N1C[C@@H](C)C[C@H](C)C1 ZINC000100579876 370280783 /nfs/dbraw/zinc/28/07/83/370280783.db2.gz MLNAIGBVMQKLCU-RFAVTROOSA-N 1 0 266.410 3.477 50 30 CGEARO CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3n2C)cc1 ZINC000252635954 377644817 /nfs/dbraw/zinc/64/48/17/377644817.db2.gz XDANKEMRYPBSBB-UHFFFAOYSA-N 1 0 293.374 3.085 50 30 CGEARO C=CC[NH2+]CCOCCOc1cc(C(C)C)ccc1C ZINC000003001226 169848833 /nfs/dbraw/zinc/84/88/33/169848833.db2.gz QCYWTLBCEXEYTJ-UHFFFAOYSA-N 1 0 277.408 3.289 50 30 CGEARO C=CC[n+]1ccccc1/C=C\c1ccc2c(c1)OCO2 ZINC000004578876 169986422 /nfs/dbraw/zinc/98/64/22/169986422.db2.gz NISSZJQGWYKHGZ-VURMDHGXSA-N 1 0 266.320 3.059 50 30 CGEARO N#Cc1cccnc1NC1CC[NH+](Cc2ccccc2)CC1 ZINC000022263655 171383218 /nfs/dbraw/zinc/38/32/18/171383218.db2.gz BIWCHTNDZQRMSV-UHFFFAOYSA-N 1 0 292.386 3.030 50 30 CGEARO CC(C)Cc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)NC(N)=O)cc1 ZINC000038386209 174141090 /nfs/dbraw/zinc/14/10/90/174141090.db2.gz AXJQUGKPNBJJSQ-RYUDHWBXSA-N 1 0 291.395 3.373 50 30 CGEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCCC3)cc2)cc1 ZINC000047798605 175413657 /nfs/dbraw/zinc/41/36/57/175413657.db2.gz SLFPTTJLIVZYHO-UHFFFAOYSA-N 1 0 291.398 3.448 50 30 CGEARO CC1(C)CC(=O)C([C@H]2[NH2+]CCc3ccccc32)C(=O)C1 ZINC000003128293 275808057 /nfs/dbraw/zinc/80/80/57/275808057.db2.gz QNGFGYDZVBMKHS-INIZCTEOSA-N 1 0 271.360 3.075 50 30 CGEARO C[NH+](C)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000002270269 282054913 /nfs/dbraw/zinc/05/49/13/282054913.db2.gz DMUABBMMFBSKOI-LJQANCHMSA-N 1 0 285.431 3.410 50 30 CGEARO C=C(C)COc1cccc(C[NH2+][C@@H](C)Cc2cnccn2)c1 ZINC000055326284 518618861 /nfs/dbraw/zinc/61/88/61/518618861.db2.gz DVTMJOHSNQMPGQ-HNNXBMFYSA-N 1 0 297.402 3.152 50 30 CGEARO CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@H](C)C=C(C)C[C@@H]1C ZINC000036386834 523633503 /nfs/dbraw/zinc/63/35/03/523633503.db2.gz XPZFSIWXSZKPNH-OWCLPIDISA-N 1 0 282.448 3.254 50 30 CGEARO Cc1c(C[N@H+](C)[C@@H](c2ccccn2)C2CC2)cc(C#N)n1C ZINC000952974274 636774716 /nfs/dbraw/zinc/77/47/16/636774716.db2.gz VNROOWRPEIRYBZ-GOSISDBHSA-N 1 0 294.402 3.183 50 30 CGEARO CN(CCC[NH+]1CCCCCC1)Cc1cccc(C#N)c1 ZINC001529118284 938071044 /nfs/dbraw/zinc/07/10/44/938071044.db2.gz IVYCVBWVOVFWNU-UHFFFAOYSA-N 1 0 285.435 3.256 50 30 CGEARO CCc1c2ccc(C)n2c(C)c[n+]1CC(=O)c1ccccc1 ZINC000004947515 344860140 /nfs/dbraw/zinc/86/01/40/344860140.db2.gz RIZMBPLINATLDJ-UHFFFAOYSA-N 1 0 293.390 3.289 50 30 CGEARO CCCC[NH+]=C(NCCc1cccs1)N1CCCC1 ZINC000072271883 345408133 /nfs/dbraw/zinc/40/81/33/345408133.db2.gz DRDVLNJZRCMVOO-UHFFFAOYSA-N 1 0 279.453 3.132 50 30 CGEARO CCS[C@@H]1CCCC[C@@H]1[NH2+]CCCSCC#N ZINC000097165578 185553651 /nfs/dbraw/zinc/55/36/51/185553651.db2.gz AWLOULFUMKQTHO-QWHCGFSZSA-N 1 0 272.483 3.287 50 30 CGEARO [NH2+]=C(NCc1ccco1)Nc1ccc(OC(F)(F)F)cc1 ZINC000225544293 346304909 /nfs/dbraw/zinc/30/49/09/346304909.db2.gz MZSSJURZVPEHJA-UHFFFAOYSA-N 1 0 299.252 3.105 50 30 CGEARO Cc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 ZINC000002895891 368483584 /nfs/dbraw/zinc/48/35/84/368483584.db2.gz NYXASWLSTXQHSM-UHFFFAOYSA-N 1 0 299.781 3.311 50 30 CGEARO Cc1cc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)cc1 ZINC000002895614 368483617 /nfs/dbraw/zinc/48/36/17/368483617.db2.gz XPYORPDGVJFMFL-GFCCVEGCSA-N 1 0 260.744 3.380 50 30 CGEARO CN(C)[C@@H](C[NH2+]Cc1cccc(C#N)c1)c1cccc(F)c1 ZINC000053095697 369478488 /nfs/dbraw/zinc/47/84/88/369478488.db2.gz PHTUHUGWINGDLQ-SFHVURJKSA-N 1 0 297.377 3.090 50 30 CGEARO Cc1ccnc(C[C@H](C)[N@H+](C)Cc2cccc(C#N)c2)c1 ZINC000055225765 369513644 /nfs/dbraw/zinc/51/36/44/369513644.db2.gz WRVZYTNPFYWWOL-HNNXBMFYSA-N 1 0 279.387 3.325 50 30 CGEARO CC[C@H]1CC[N@@H+]1CC(=O)NCCC1=CCCCC1 ZINC000328596298 374368314 /nfs/dbraw/zinc/36/83/14/374368314.db2.gz DMUZJVLGFLTPED-AWEZNQCLSA-N 1 0 250.386 3.318 50 30 CGEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229710657 376469413 /nfs/dbraw/zinc/46/94/13/376469413.db2.gz QTQUOGAHRNMEIH-CZUORRHYSA-N 1 0 280.375 3.222 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1C[C@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000253369244 377687005 /nfs/dbraw/zinc/68/70/05/377687005.db2.gz AFJULFWKRVXENH-HZPDHXFCSA-N 1 0 298.434 3.044 50 30 CGEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(C)cc1C)C(C)C ZINC000036098904 391974277 /nfs/dbraw/zinc/97/42/77/391974277.db2.gz QMPARYXONLFGBF-SFHVURJKSA-N 1 0 291.435 3.077 50 30 CGEARO CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccc(CO)o1 ZINC000055568775 392100779 /nfs/dbraw/zinc/10/07/79/392100779.db2.gz LWDWCGWFTZUOOP-MRXNPFEDSA-N 1 0 297.398 3.424 50 30 CGEARO C=CC[N@H+](Cc1ccncc1)Cc1ccc(OC)cc1 ZINC000096424616 392253684 /nfs/dbraw/zinc/25/36/84/392253684.db2.gz KCNHPFLAFHGKEK-UHFFFAOYSA-N 1 0 268.360 3.278 50 30 CGEARO CC(C)[C@H]([NH2+][C@H]1CCC[C@H](C#N)C1)c1nnc2ccccn21 ZINC000252508503 393124120 /nfs/dbraw/zinc/12/41/20/393124120.db2.gz XOHVNXQZUBORIU-DZKIICNBSA-N 1 0 297.406 3.098 50 30 CGEARO CCn1cc(C[N@@H+]2CCC3(CCCC3)C2)cc1C#N ZINC000670445444 543155575 /nfs/dbraw/zinc/15/55/75/543155575.db2.gz YDXZGFNITIBCPJ-UHFFFAOYSA-N 1 0 257.381 3.146 50 30 CGEARO O[C@@]1(C#CC[NH+]2CCCCC2)c2ccccc2[C@@H]2CCC[C@@H]21 ZINC000005044021 296575172 /nfs/dbraw/zinc/57/51/72/296575172.db2.gz WTAZDFHOPHONGU-IHPCNDPISA-N 1 0 295.426 3.261 50 30 CGEARO C=CCOc1ccc(C[NH2+]Cc2ccncc2)cc1OCC ZINC000004935178 170042171 /nfs/dbraw/zinc/04/21/71/170042171.db2.gz DIUMLTSQDHXQLV-UHFFFAOYSA-N 1 0 298.386 3.335 50 30 CGEARO Cc1ccc(C(C)C)c(OCC#CC[NH2+][C@@H]2CCCO2)c1 ZINC000020390090 171178828 /nfs/dbraw/zinc/17/88/28/171178828.db2.gz UGDHQPGNOYKYGM-SFHVURJKSA-N 1 0 287.403 3.227 50 30 CGEARO C=CC[NH2+][C@H]1CCCc2ncc(C(F)(F)F)cc21 ZINC000130675930 275432238 /nfs/dbraw/zinc/43/22/38/275432238.db2.gz STOCBSZRQVQNGW-NSHDSACASA-N 1 0 256.271 3.253 50 30 CGEARO CN(C)/C=N/[N+](C)(C)Cc1c(Cl)cccc1Cl ZINC000004051398 281897535 /nfs/dbraw/zinc/89/75/35/281897535.db2.gz ZZDXUNQIOTUICY-OQLLNIDSSA-N 1 0 275.203 3.075 50 30 CGEARO CC[C@@H](CC#N)[NH2+][C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000585086262 799676163 /nfs/dbraw/zinc/67/61/63/799676163.db2.gz AKGCHYHFYVCKSB-MELADBBJSA-N 1 0 295.427 3.056 50 30 CGEARO C=C(C)C[NH2+][C@H](C)c1cc(OC)c(OC)cc1F ZINC000095985191 185055461 /nfs/dbraw/zinc/05/54/61/185055461.db2.gz UPMSYKWQKZOPPR-SNVBAGLBSA-N 1 0 253.317 3.070 50 30 CGEARO CCCC[NH+]=C(NCc1cc2ccccc2o1)NC1CC1 ZINC000072271920 345408122 /nfs/dbraw/zinc/40/81/22/345408122.db2.gz XSQTYWFEJHADQZ-UHFFFAOYSA-N 1 0 285.391 3.431 50 30 CGEARO C[N@H+](CCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247960749 346373156 /nfs/dbraw/zinc/37/31/56/346373156.db2.gz FGQCPQXNILTERB-ZIAGYGMSSA-N 1 0 299.201 3.187 50 30 CGEARO C[N@H+](CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247960747 346373190 /nfs/dbraw/zinc/37/31/90/346373190.db2.gz FGQCPQXNILTERB-KGLIPLIRSA-N 1 0 299.201 3.187 50 30 CGEARO C=CCc1cccc(OC)c1OCC[NH+](CC)CC ZINC000000000158 368270097 /nfs/dbraw/zinc/27/00/97/368270097.db2.gz BGBFVIKSTCLLDW-UHFFFAOYSA-N 1 0 263.381 3.144 50 30 CGEARO Cc1ccc[n+](CC(=O)c2cccc3ccccc32)c1 ZINC000001667293 368428826 /nfs/dbraw/zinc/42/88/26/368428826.db2.gz LIWZJZLNKQUFJH-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO COc1ccc(C(=O)C[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000004542507 368550688 /nfs/dbraw/zinc/55/06/88/368550688.db2.gz LQKVXAISTHSOBM-UHFFFAOYSA-N 1 0 284.379 3.163 50 30 CGEARO C[C@@H](c1cccnc1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000058305381 369563633 /nfs/dbraw/zinc/56/36/33/369563633.db2.gz RJAWWALQJBURIR-ZDUSSCGKSA-N 1 0 251.333 3.146 50 30 CGEARO C=CCCC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000079558319 369971909 /nfs/dbraw/zinc/97/19/09/369971909.db2.gz OLKHVIWAARTYGR-RDJZCZTQSA-N 1 0 286.419 3.122 50 30 CGEARO C=CC[N@@H+](CCO)Cc1ccc(-c2cccc(F)c2C)o1 ZINC000093511823 370138963 /nfs/dbraw/zinc/13/89/63/370138963.db2.gz VWTPWCCMTRSYID-UHFFFAOYSA-N 1 0 289.350 3.374 50 30 CGEARO C(=NNC1=NCCCCC1)c1c[nH]c2ccccc12 ZINC000254316450 377705605 /nfs/dbraw/zinc/70/56/05/377705605.db2.gz HZUGIOKMHRUHMF-UHFFFAOYSA-N 1 0 254.337 3.064 50 30 CGEARO C=CCc1ccc(OCC[C@@H]2CCCC[NH2+]2)c(OC)c1 ZINC000042771244 391986075 /nfs/dbraw/zinc/98/60/75/391986075.db2.gz GFISLASBSLMZEN-HNNXBMFYSA-N 1 0 275.392 3.335 50 30 CGEARO C=CCc1cccc(Cl)c1OCC[NH2+]C[C@H]1CCCO1 ZINC000004841051 170027708 /nfs/dbraw/zinc/02/77/08/170027708.db2.gz RKMDXOWOJOIXPZ-CQSZACIVSA-N 1 0 295.810 3.216 50 30 CGEARO C=CCc1cccc(Cl)c1OCC[NH2+]C[C@@H]1CCCO1 ZINC000004841050 170027907 /nfs/dbraw/zinc/02/79/07/170027907.db2.gz RKMDXOWOJOIXPZ-AWEZNQCLSA-N 1 0 295.810 3.216 50 30 CGEARO Cc1cc[n+](CC(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000005793400 170140797 /nfs/dbraw/zinc/14/07/97/170140797.db2.gz YGOHNLUYXIDKFQ-UHFFFAOYSA-O 1 0 296.177 3.228 50 30 CGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2cccs2)c1 ZINC000005795739 170141044 /nfs/dbraw/zinc/14/10/44/170141044.db2.gz CHYSWPHCJLTFER-UHFFFAOYSA-N 1 0 268.361 3.380 50 30 CGEARO C=C(C)CN(CC)C(=O)C[N@H+](C)[C@@H]1CCc2ccccc21 ZINC000040049999 174185214 /nfs/dbraw/zinc/18/52/14/174185214.db2.gz PITJLBGIIMUWEC-QGZVFWFLSA-N 1 0 286.419 3.030 50 30 CGEARO N#Cc1ccc(C[N@H+](Cc2ccco2)C2CC2)cc1 ZINC000044648765 175223628 /nfs/dbraw/zinc/22/36/28/175223628.db2.gz QHGCXQJRIBWVSZ-UHFFFAOYSA-N 1 0 252.317 3.316 50 30 CGEARO CC(C)([NH2+]Cc1cccc(C#N)c1)c1ccc2c(c1)OCO2 ZINC000071792571 176263624 /nfs/dbraw/zinc/26/36/24/176263624.db2.gz TZTYPSDBBPMKNH-UHFFFAOYSA-N 1 0 294.354 3.312 50 30 CGEARO Cc1c(C[NH2+][C@H]2CCC[C@@H](C(F)(F)F)C2)cc(C#N)n1C ZINC000075760505 176778039 /nfs/dbraw/zinc/77/80/39/176778039.db2.gz BGHCSOHCDXLYMR-OLZOCXBDSA-N 1 0 299.340 3.416 50 30 CGEARO C=CCn1cc(C[N@@H+]2CCC[C@H]2c2ccccn2)c(C)n1 ZINC000055108755 519277039 /nfs/dbraw/zinc/27/70/39/519277039.db2.gz ZHBZYUVRIPPNDR-KRWDZBQOSA-N 1 0 282.391 3.110 50 30 CGEARO C=CC[NH2+]Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 ZINC000016488890 526664081 /nfs/dbraw/zinc/66/40/81/526664081.db2.gz FINQWLPEVUVDEV-UHFFFAOYSA-N 1 0 271.316 3.009 50 30 CGEARO Cc1ccc[n+](CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1 ZINC000100987507 345912549 /nfs/dbraw/zinc/91/25/49/345912549.db2.gz IAQGDUKTKSORTG-BHYGNILZSA-N 1 0 290.427 3.287 50 30 CGEARO Cc1ncccc1C[NH2+][C@H](C)c1cccc(C#N)c1 ZINC000610344613 348377181 /nfs/dbraw/zinc/37/71/81/348377181.db2.gz AMXFJMVPYLYUBH-GFCCVEGCSA-N 1 0 251.333 3.113 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000000404802 368358898 /nfs/dbraw/zinc/35/88/98/368358898.db2.gz KMPWYEUPVWOPIM-YXUGBTPSSA-N 1 0 294.398 3.165 50 30 endogenous,world CGEARO C[N+](C)(C)[C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000001956089 368443403 /nfs/dbraw/zinc/44/34/03/368443403.db2.gz VZUBWZLCMOBZAU-MRXNPFEDSA-N 1 0 254.353 3.317 50 30 CGEARO C=C(C)C[N@H+](CC)CCC(=O)Nc1ccc(F)c(F)c1 ZINC000002765228 368476765 /nfs/dbraw/zinc/47/67/65/368476765.db2.gz WAZAXGWONMBNFB-UHFFFAOYSA-N 1 0 282.334 3.191 50 30 CGEARO CC(C)(C)c1cc[n+](CC(=O)c2ccccc2)cc1 ZINC000004542499 368549819 /nfs/dbraw/zinc/54/98/19/368549819.db2.gz VYHZTVXJHDOGDO-UHFFFAOYSA-N 1 0 254.353 3.155 50 30 CGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccs1 ZINC000012655595 368622643 /nfs/dbraw/zinc/62/26/43/368622643.db2.gz BCIFRUGAUTZDHR-UHFFFAOYSA-N 1 0 294.763 3.073 50 30 CGEARO Cc1c(C[NH2+]CCc2c[nH]c3ccccc23)cc(C#N)n1C ZINC000023703169 368823331 /nfs/dbraw/zinc/82/33/31/368823331.db2.gz CMBVYXLWXSDLPT-UHFFFAOYSA-N 1 0 292.386 3.019 50 30 CGEARO C#CC[NH2+]Cc1cc2cc(OCc3ccccc3)ccc2[nH]1 ZINC000029405716 368895672 /nfs/dbraw/zinc/89/56/72/368895672.db2.gz YFPNAYXYKXAKJC-UHFFFAOYSA-N 1 0 290.366 3.470 50 30 CGEARO CCC(CC)(CCC#N)C[N@@H+]1CCCN2CCC[C@@H]2C1 ZINC000032597665 368937140 /nfs/dbraw/zinc/93/71/40/368937140.db2.gz KHDVIYYMVIDGLN-MRXNPFEDSA-N 1 0 277.456 3.267 50 30 CGEARO CC[NH+](CC)[C@H](CNc1ncccc1C#N)c1ccco1 ZINC000058180363 369556409 /nfs/dbraw/zinc/55/64/09/369556409.db2.gz PWWMSCDIWWSJHO-CQSZACIVSA-N 1 0 284.363 3.041 50 30 CGEARO N#CCCC[NH+]1CCC(c2ccc(F)c(F)c2)CC1 ZINC000069809328 369772315 /nfs/dbraw/zinc/77/23/15/369772315.db2.gz ZMRLQPPCNGDIDA-UHFFFAOYSA-N 1 0 264.319 3.448 50 30 CGEARO CC(C)[NH2+]C1CCN(c2cc(Cl)ccc2C#N)CC1 ZINC000071914519 369812866 /nfs/dbraw/zinc/81/28/66/369812866.db2.gz FYTGOMTUHKWVTM-UHFFFAOYSA-N 1 0 277.799 3.178 50 30 CGEARO CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccccc1 ZINC000082068186 369998270 /nfs/dbraw/zinc/99/82/70/369998270.db2.gz UYALWYYJKQHAAJ-INIZCTEOSA-N 1 0 273.380 3.013 50 30 CGEARO N#Cc1ccc(-c2ccc(C[NH+]3CCCC3)cn2)cc1 ZINC000097528842 370245548 /nfs/dbraw/zinc/24/55/48/370245548.db2.gz WLPNJSLMECEFCD-UHFFFAOYSA-N 1 0 263.344 3.216 50 30 CGEARO CC(C)(CCC#N)C[NH2+][C@H]1CCN(c2ccccc2)C1 ZINC000095988976 370203221 /nfs/dbraw/zinc/20/32/21/370203221.db2.gz XCLITSLTLAAAHQ-HNNXBMFYSA-N 1 0 271.408 3.185 50 30 CGEARO COc1ccc(CC/[NH+]=C/c2ccc(O)cc2)cc1OC ZINC000100291625 370276189 /nfs/dbraw/zinc/27/61/89/370276189.db2.gz BYCBDWPEUYJRTD-LDADJPATSA-N 1 0 285.343 3.071 50 30 CGEARO COc1ccc(C[NH2+][C@@H]2CCOc3ccccc32)cc1C#N ZINC000237317957 376738609 /nfs/dbraw/zinc/73/86/09/376738609.db2.gz UTYVNSWQZSZTPZ-MRXNPFEDSA-N 1 0 294.354 3.180 50 30 CGEARO C[C@H]1CCCC[N@@H+]1C[C@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000253369245 377687545 /nfs/dbraw/zinc/68/75/45/377687545.db2.gz AFJULFWKRVXENH-JKSUJKDBSA-N 1 0 298.434 3.044 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C(C)C ZINC000036098341 391974793 /nfs/dbraw/zinc/97/47/93/391974793.db2.gz RJPDGFDYKZUIJD-MRXNPFEDSA-N 1 0 277.408 3.233 50 30 CGEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1ccc(C)cc1C ZINC000036100834 391975692 /nfs/dbraw/zinc/97/56/92/391975692.db2.gz QXKIMUPZOIGFPM-GOSISDBHSA-N 1 0 291.435 3.079 50 30 CGEARO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2ccnn2C)C1 ZINC000076017211 392216152 /nfs/dbraw/zinc/21/61/52/392216152.db2.gz ZIDDAPONADESSE-PBHICJAKSA-N 1 0 294.402 3.232 50 30 CGEARO Cc1cc[n+](CC(=O)c2c(C)cc(C)cc2C)cc1 ZINC000001685128 169741554 /nfs/dbraw/zinc/74/15/54/169741554.db2.gz VQWXIMOVQKUKCO-UHFFFAOYSA-N 1 0 254.353 3.091 50 30 CGEARO C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([NH2+]Cc2ccccc2)C1 ZINC000072266166 176352062 /nfs/dbraw/zinc/35/20/62/176352062.db2.gz MVTOQJOOEKBQMJ-IKGGRYGDSA-N 1 0 259.393 3.272 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1Cc1c(C#N)c2ccccc2n1C ZINC000000806684 274286580 /nfs/dbraw/zinc/28/65/80/274286580.db2.gz KXZXVMGRGJASPU-CYBMUJFWSA-N 1 0 267.376 3.424 50 30 CGEARO C=CCn1cc(C[N@@H+]2CCC[C@@H]2c2ccccn2)c(C)n1 ZINC000055108753 519277353 /nfs/dbraw/zinc/27/73/53/519277353.db2.gz ZHBZYUVRIPPNDR-QGZVFWFLSA-N 1 0 282.391 3.110 50 30 CGEARO CN(C)c1ccc(C=[NH+]C2=NN(c3ccccc3)CC2)cc1 ZINC000263632563 620357004 /nfs/dbraw/zinc/35/70/04/620357004.db2.gz SVYTZTMLLQJRNW-UHFFFAOYSA-N 1 0 292.386 3.395 50 30 CGEARO CC(c1cccs1)[N+](=O)[C@@H](C)C(=NO)c1ccccc1 ZINC000885977596 637339798 /nfs/dbraw/zinc/33/97/98/637339798.db2.gz FWHATFQLFJSAGY-ZRGXBIKOSA-N 1 0 288.372 3.334 50 30 CGEARO CC[NH+](CC)CC#C[C@@](C)(OCCC#N)c1ccccc1 ZINC000005794511 798836859 /nfs/dbraw/zinc/83/68/59/798836859.db2.gz YUZKKWSDRIRJLC-GOSISDBHSA-N 1 0 284.403 3.177 50 30 CGEARO N#Cc1cccc(NCC2CC[NH+](C3CCCC3)CC2)n1 ZINC000952863814 800684862 /nfs/dbraw/zinc/68/48/62/800684862.db2.gz WQRODWKPNSTEIG-UHFFFAOYSA-N 1 0 284.407 3.020 50 30 CGEARO N#CC1(NC2CCCCC2)CC[NH+](Cc2ccccc2)CC1 ZINC000017003623 368725319 /nfs/dbraw/zinc/72/53/19/368725319.db2.gz MNEJRCLOVDRIAQ-UHFFFAOYSA-N 1 0 297.446 3.467 50 30 CGEARO C=CCOc1ccccc1CN(CC)CC[NH+](CC)CC ZINC000019632920 368758054 /nfs/dbraw/zinc/75/80/54/368758054.db2.gz GIMVHCGANAPSMU-UHFFFAOYSA-N 1 0 290.451 3.415 50 30 CGEARO N#Cc1ccccc1N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000024990593 368838956 /nfs/dbraw/zinc/83/89/56/368838956.db2.gz CMERYHRRHMAJDN-UHFFFAOYSA-N 1 0 291.398 3.271 50 30 CGEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2ccnn2C)C1 ZINC000076017209 369926523 /nfs/dbraw/zinc/92/65/23/369926523.db2.gz ZIDDAPONADESSE-YOEHRIQHSA-N 1 0 294.402 3.232 50 30 CGEARO N#CCCN(Cc1ccccc1)C[C@@H](O)c1cccs1 ZINC000089832597 370047498 /nfs/dbraw/zinc/04/74/98/370047498.db2.gz MXQZVXVZWWMURW-OAHLLOKOSA-N 1 0 286.400 3.197 50 30 CGEARO C=CCN1CCC([NH2+][C@@H]2CCSc3ccccc32)CC1 ZINC000089893979 370049255 /nfs/dbraw/zinc/04/92/55/370049255.db2.gz NYOMYSMXPJLXEL-MRXNPFEDSA-N 1 0 288.460 3.464 50 30 CGEARO C[C@H]1CN(C)c2ccccc2C[N@@H+]1CCC(C)(C)C#N ZINC000095446900 370195461 /nfs/dbraw/zinc/19/54/61/370195461.db2.gz DVIMNRBQMAEPKA-AWEZNQCLSA-N 1 0 271.408 3.267 50 30 CGEARO C#CC(C)(C)[N@H+]1C[C@H](C)[C@@](O)(c2ccccc2)C[C@H]1C ZINC000022591908 391946631 /nfs/dbraw/zinc/94/66/31/391946631.db2.gz IAAKUFFGGFOSEZ-HDMKZQKVSA-N 1 0 271.404 3.016 50 30 CGEARO Cc1ccc(/C=C2\CCC[C@H](C[NH+](C)C)C2=O)cc1 ZINC000000174035 292040484 /nfs/dbraw/zinc/04/04/84/292040484.db2.gz QOCSMRCWFGVLHP-RBFDBLARSA-N 1 0 257.377 3.309 50 30 CGEARO c1ccc(C[NH+](Cc2ccccc2)C[C@@H]2CO2)cc1 ZINC000037390861 173173754 /nfs/dbraw/zinc/17/37/54/173173754.db2.gz NJVDPMFWASDKDP-QGZVFWFLSA-N 1 0 253.345 3.088 50 30 CGEARO C#Cc1ccc(C[NH2+][C@H]2CCOc3ccccc32)cc1 ZINC000328587404 275388133 /nfs/dbraw/zinc/38/81/33/275388133.db2.gz MTPUKDOMUJPXSC-KRWDZBQOSA-N 1 0 263.340 3.281 50 30 CGEARO CC[NH+](CC)[C@H](CNc1ncccc1C#N)CC(C)C ZINC000058604565 279165710 /nfs/dbraw/zinc/16/57/10/279165710.db2.gz RYDQMDCNQFJDOW-HNNXBMFYSA-N 1 0 274.412 3.122 50 30 CGEARO C[NH+](C)CC#CC[C@@](O)(c1ccccc1)C1CCCC1 ZINC000001821191 282054063 /nfs/dbraw/zinc/05/40/63/282054063.db2.gz VGBUONASMZMEIK-GOSISDBHSA-N 1 0 271.404 3.020 50 30 CGEARO C=C(C)C[N@@H+](CC)Cc1nc2ccccc2nc1C ZINC000061758719 518599120 /nfs/dbraw/zinc/59/91/20/518599120.db2.gz QRLSZVRIWJKBTQ-UHFFFAOYSA-N 1 0 255.365 3.336 50 30 CGEARO C=C(C)C[N@H+](Cc1cccc(O)c1)C1CCC(O)CC1 ZINC000069509416 518601237 /nfs/dbraw/zinc/60/12/37/518601237.db2.gz GUBTVCJWZOKVOU-UHFFFAOYSA-N 1 0 275.392 3.074 50 30 CGEARO C=C(C)COc1cccc(C[NH2+][C@@H](C)Cc2cc(C)n[nH]2)c1 ZINC000055060917 518619819 /nfs/dbraw/zinc/61/98/19/518619819.db2.gz QZCQEDFSQAYEPG-AWEZNQCLSA-N 1 0 299.418 3.394 50 30 CGEARO CC[N+](C)(CC)CC(=O)OC[C@H]1[C@H](C)CC(C)=C[C@@H]1C ZINC000004318439 523633707 /nfs/dbraw/zinc/63/37/07/523633707.db2.gz XPZFSIWXSZKPNH-ARFHVFGLSA-N 1 0 282.448 3.254 50 30 CGEARO C=C(C)C[C@H](C)C(=O)N1CCCC[C@@H]1[C@@H](C)C[NH+](C)C ZINC000585128382 799678429 /nfs/dbraw/zinc/67/84/29/799678429.db2.gz ZTLCGGPNYZYRSO-HRCADAONSA-N 1 0 280.456 3.168 50 30 CGEARO C=C(C)C[C@H](C)C(=O)N1CCCC[C@H]1[C@H](C)C[NH+](C)C ZINC000585128384 799678703 /nfs/dbraw/zinc/67/87/03/799678703.db2.gz ZTLCGGPNYZYRSO-XHSDSOJGSA-N 1 0 280.456 3.168 50 30 CGEARO CCC(CC)(CCC#N)C[N@@H+]1CCCN2CCC[C@H]2C1 ZINC000248229220 346374865 /nfs/dbraw/zinc/37/48/65/346374865.db2.gz KHDVIYYMVIDGLN-INIZCTEOSA-N 1 0 277.456 3.267 50 30 CGEARO N#CCCN1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000106581662 186126900 /nfs/dbraw/zinc/12/69/00/186126900.db2.gz CHGXEVRQFKERKR-MSOLQXFVSA-N 1 0 283.419 3.029 50 30 CGEARO CCC[NH+](CC#CCOc1ccc(OC)cc1)CCC ZINC000002839062 368481120 /nfs/dbraw/zinc/48/11/20/368481120.db2.gz CFPFBAMQBRZFTB-UHFFFAOYSA-N 1 0 275.392 3.199 50 30 CGEARO C=CC[NH+](CC=C)CCCOc1ccc(OC)cc1 ZINC000003003369 368487939 /nfs/dbraw/zinc/48/79/39/368487939.db2.gz SNXGXLHLKZVGTL-UHFFFAOYSA-N 1 0 261.365 3.138 50 30 CGEARO C[C@@H]1CC[N@H+](CCCOc2ccc(C#N)cc2)C[C@@H]1C ZINC000016527143 368714901 /nfs/dbraw/zinc/71/49/01/368714901.db2.gz HWZLSEBEJBYUHX-CABCVRRESA-N 1 0 272.392 3.305 50 30 CGEARO COCCC[C@H]1CCCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000065426523 369675977 /nfs/dbraw/zinc/67/59/77/369675977.db2.gz LVCZRNFUZUZSGN-QGZVFWFLSA-N 1 0 272.392 3.339 50 30 CGEARO Cc1cc(C)n(C[C@@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000070003739 369776303 /nfs/dbraw/zinc/77/63/03/369776303.db2.gz HXHOSFQZQCVHFM-SFHVURJKSA-N 1 0 294.402 3.036 50 30 CGEARO N#CCSCCC[N@@H+]1CCS[C@@H](c2ccccc2)C1 ZINC000074991118 369894166 /nfs/dbraw/zinc/89/41/66/369894166.db2.gz XIEAZXPCKBFOEK-OAHLLOKOSA-N 1 0 292.473 3.423 50 30 CGEARO Cc1c(C[NH2+][C@@H]2CCC[C@@H](C(F)(F)F)C2)cc(C#N)n1C ZINC000075760503 369917290 /nfs/dbraw/zinc/91/72/90/369917290.db2.gz BGHCSOHCDXLYMR-CHWSQXEVSA-N 1 0 299.340 3.416 50 30 CGEARO C=C(Br)C[NH2+][C@H](C)c1ccncc1CC ZINC000253393621 377688391 /nfs/dbraw/zinc/68/83/91/377688391.db2.gz YJHIHNNPGKSUPP-SNVBAGLBSA-N 1 0 269.186 3.203 50 30 CGEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c(C)c(C)c2ccccc21 ZINC000000330782 169608870 /nfs/dbraw/zinc/60/88/70/169608870.db2.gz CROAQSSVNDOJAZ-KRWDZBQOSA-N 1 0 298.430 3.293 50 30 CGEARO O=C(C[n+]1ccccc1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000002566982 169810397 /nfs/dbraw/zinc/81/03/97/169810397.db2.gz FHEJAAWTYKGICM-UHFFFAOYSA-N 1 0 286.354 3.428 50 30 CGEARO CCc1ccc(C(=O)C[n+]2c(C)n(C)c3ccccc32)cc1 ZINC000002922020 169844515 /nfs/dbraw/zinc/84/45/15/169844515.db2.gz KFRYNZXTHKIHKR-UHFFFAOYSA-N 1 0 293.390 3.220 50 30 CGEARO Cn1cccc1[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000009112946 170363762 /nfs/dbraw/zinc/36/37/62/170363762.db2.gz PFYFVDYHIHKXKS-KRWDZBQOSA-N 1 0 265.360 3.234 50 30 CGEARO C[C@@H](c1ccc(-c2c[nH]nc2C#N)cc1)[NH+]1CCCCC1 ZINC000067688635 175784332 /nfs/dbraw/zinc/78/43/32/175784332.db2.gz CWIYYQSOGMYLST-ZDUSSCGKSA-N 1 0 280.375 3.495 50 30 CGEARO C[C@@H](CNc1oc(C(C)(C)C)nc1C#N)[NH+]1CCCCC1 ZINC000072238469 176347080 /nfs/dbraw/zinc/34/70/80/176347080.db2.gz POJOMIHOWHRGAT-LBPRGKRZSA-N 1 0 290.411 3.130 50 30 CGEARO CC[NH+](CC)CC#C[C@](O)(c1ccccc1)C1CCCC1 ZINC000004832219 279086489 /nfs/dbraw/zinc/08/64/89/279086489.db2.gz KVFHDCLVCIXBDE-IBGZPJMESA-N 1 0 285.431 3.410 50 30 CGEARO C=C(C)CC[C@H](C)[NH2+]CCc1nc2ccccc2[nH]1 ZINC000067742237 518588805 /nfs/dbraw/zinc/58/88/05/518588805.db2.gz ZIGHOUOFRKHUSJ-ZDUSSCGKSA-N 1 0 257.381 3.440 50 30 CGEARO C[NH+]=C(NCc1cccs1)N[C@@H](C)c1ccc(C)o1 ZINC000095959833 640818002 /nfs/dbraw/zinc/81/80/02/640818002.db2.gz RIPJUSPJMSQIRX-NSHDSACASA-N 1 0 277.393 3.076 50 30 CGEARO CC(C)(C)CC[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000097013812 185152066 /nfs/dbraw/zinc/15/20/66/185152066.db2.gz YFTQNSNGRVMQPO-KRWDZBQOSA-N 1 0 285.435 3.305 50 30 CGEARO N#Cc1ccccc1C[n+]1csc2ccccc21 ZINC000000386625 368355364 /nfs/dbraw/zinc/35/53/64/368355364.db2.gz KMTXVLPAAQDQTB-UHFFFAOYSA-N 1 0 251.334 3.109 50 30 CGEARO Cc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1 ZINC000003130687 368492437 /nfs/dbraw/zinc/49/24/37/368492437.db2.gz IZMPEWOLQAMUQI-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C=CC[NH2+]CCOc1ccccc1Cc1ccccc1 ZINC000004842034 368557721 /nfs/dbraw/zinc/55/77/21/368557721.db2.gz NXHBQXOIAVBSFG-UHFFFAOYSA-N 1 0 267.372 3.432 50 30 CGEARO C=CC[NH2+]CCOc1ccccc1OCc1ccccc1 ZINC000004870376 368557886 /nfs/dbraw/zinc/55/78/86/368557886.db2.gz DXMAWDWFTUPWNC-UHFFFAOYSA-N 1 0 283.371 3.420 50 30 CGEARO COc1ccnc(CSC(=[NH2+])Nc2ccc(F)cc2)c1 ZINC000013111005 368642042 /nfs/dbraw/zinc/64/20/42/368642042.db2.gz YJWHVOYDCDVSBE-UHFFFAOYSA-N 1 0 291.351 3.109 50 30 CGEARO C[N@H+](CCC(=O)Nc1ccccc1C#N)CC1CCCCC1 ZINC000057379382 369537964 /nfs/dbraw/zinc/53/79/64/369537964.db2.gz XUUBBJRCKUPSOR-UHFFFAOYSA-N 1 0 299.418 3.399 50 30 CGEARO C[C@H]1C[N@H+](CCCCC#N)[C@H](c2ccccc2)CO1 ZINC000076148515 369932212 /nfs/dbraw/zinc/93/22/12/369932212.db2.gz GNTTWLPZBNUPMQ-HOCLYGCPSA-N 1 0 258.365 3.142 50 30 CGEARO CC[N@H+](Cc1cnn(C)c1C)[C@@H](C)c1ccc(C#N)cc1 ZINC000089969373 370054087 /nfs/dbraw/zinc/05/40/87/370054087.db2.gz LRYOKPHYQDEIFM-AWEZNQCLSA-N 1 0 282.391 3.183 50 30 CGEARO CC[N@H+](CC(=O)/C=C1\N(C)c2ccccc2C1(C)C)C1CC1 ZINC000098054654 370261609 /nfs/dbraw/zinc/26/16/09/370261609.db2.gz QHMYZYXJXZDHTC-PDGQHHTCSA-N 1 0 298.430 3.351 50 30 CGEARO C[C@@H]1CC[N@H+](CCCOc2ccccc2C#N)C[C@H]1C ZINC000103408262 370328331 /nfs/dbraw/zinc/32/83/31/370328331.db2.gz PAWRRFRKPOTTGM-HUUCEWRRSA-N 1 0 272.392 3.305 50 30 CGEARO C=CC(=O)NC[C@@H]1CCC[N@@H+](C)[C@H]1c1cccs1 ZINC000328598790 374368121 /nfs/dbraw/zinc/36/81/21/374368121.db2.gz OLQQOAAWMYTSLI-SMDDNHRTSA-N 1 0 264.394 3.274 50 30 CGEARO N#CCCCC[NH2+][C@@H]1CCO[C@@H]1c1ccc(Cl)cc1 ZINC000192064437 375693879 /nfs/dbraw/zinc/69/38/79/375693879.db2.gz JAOIRVKWUHAWEU-HUUCEWRRSA-N 1 0 278.783 3.453 50 30 CGEARO C=CC[N@H+]1CC[C@](OC(=O)CC)(c2ccccc2)[C@@H]1C ZINC000216002010 376156602 /nfs/dbraw/zinc/15/66/02/376156602.db2.gz NRNQVJYBJWYAOG-WMLDXEAASA-N 1 0 273.376 3.115 50 30 CGEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C(C)C ZINC000036098343 391975292 /nfs/dbraw/zinc/97/52/92/391975292.db2.gz RJPDGFDYKZUIJD-INIZCTEOSA-N 1 0 277.408 3.233 50 30 CGEARO C=CCn1cc(C[NH2+]CCOc2ccc(C)c(C)c2)c(C)n1 ZINC000055369401 392096369 /nfs/dbraw/zinc/09/63/69/392096369.db2.gz KPLWWEWGDHBIFZ-UHFFFAOYSA-N 1 0 299.418 3.163 50 30 CGEARO CCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccco1 ZINC000004785514 170017165 /nfs/dbraw/zinc/01/71/65/170017165.db2.gz QEPBLEHAIHRYMK-PDICVPPASA-N 1 0 298.433 3.057 50 30 CGEARO C=CCOc1c(Cl)cc(C[NH2+]CCC)cc1OC ZINC000004837822 170026809 /nfs/dbraw/zinc/02/68/09/170026809.db2.gz SPIXRMWNMLMBOS-UHFFFAOYSA-N 1 0 269.772 3.413 50 30 CGEARO Cc1cccc[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005711494 281326885 /nfs/dbraw/zinc/32/68/85/281326885.db2.gz RMPYLUYXSXMMPD-UHFFFAOYSA-N 1 0 270.396 3.068 50 30 CGEARO C[C@@H]1C[C@@](CC#N)(Cc2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000013509813 297314037 /nfs/dbraw/zinc/31/40/37/297314037.db2.gz RNTBUEWRNSUQKM-UXLLHSPISA-N 1 0 256.393 3.489 50 30 CGEARO C=CC[C@@H](CC)NC(=O)N1CCC[C@@H]([NH+]2CCCC2)CC1 ZINC000341450761 330355776 /nfs/dbraw/zinc/35/57/76/330355776.db2.gz CIBPXGNRNKWBEN-HZPDHXFCSA-N 1 0 293.455 3.001 50 30 CGEARO Cc1ccc([C@@H]2CSCC[N@@H+]2CCCCC#N)o1 ZINC000096441668 230372816 /nfs/dbraw/zinc/37/28/16/230372816.db2.gz UZRFTWYAOMPRRG-ZDUSSCGKSA-N 1 0 264.394 3.372 50 30 CGEARO CN(C)c1ccc([N+](=O)Cc2ccc3nsnc3c2)cc1 ZINC000008733417 344874910 /nfs/dbraw/zinc/87/49/10/344874910.db2.gz FDMATHAJJDNNRY-UHFFFAOYSA-N 1 0 298.371 3.018 50 30 CGEARO C[NH+]1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C ZINC000000053007 368278628 /nfs/dbraw/zinc/27/86/28/368278628.db2.gz UOVYYBVSKCUEHS-UHFFFAOYSA-N 1 0 288.391 3.482 50 30 CGEARO C=CCOc1ccc2ccccc2c1C[NH2+]C(C)(C)CO ZINC000002860464 368481629 /nfs/dbraw/zinc/48/16/29/368481629.db2.gz FRTFHJZWGSVTEC-UHFFFAOYSA-N 1 0 285.387 3.265 50 30 CGEARO Clc1ccc(OCC#CC[NH2+]C2CCCC2)cc1 ZINC000002862732 368482833 /nfs/dbraw/zinc/48/28/33/368482833.db2.gz DJXMJGBDIBEIBJ-UHFFFAOYSA-N 1 0 263.768 3.254 50 30 CGEARO C=Cn1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000002940049 368486110 /nfs/dbraw/zinc/48/61/10/368486110.db2.gz WXYFCPRUPPHFHO-UHFFFAOYSA-N 1 0 289.358 3.426 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2c1[nH]c2ccccc2c1CCO ZINC000004127857 368532801 /nfs/dbraw/zinc/53/28/01/368532801.db2.gz YAUKSCGKZYUZRH-HBUWYVDXSA-N 1 0 296.414 3.272 50 30 CGEARO C=CCc1cc(C)ccc1OCCC[NH2+]CCCOC ZINC000003461600 368507730 /nfs/dbraw/zinc/50/77/30/368507730.db2.gz HHBKUZPWCSCKOF-UHFFFAOYSA-N 1 0 277.408 3.119 50 30 CGEARO CC(C)C[N@H+](CCC(=O)Nc1ccccc1C#N)C(C)C ZINC000042582745 369225231 /nfs/dbraw/zinc/22/52/31/369225231.db2.gz HERSGKIYIIYYJX-UHFFFAOYSA-N 1 0 287.407 3.253 50 30 CGEARO C[C@H](c1ccc(-c2c[nH]nc2C#N)cc1)[NH+]1CCCCC1 ZINC000067688636 369723916 /nfs/dbraw/zinc/72/39/16/369723916.db2.gz CWIYYQSOGMYLST-CYBMUJFWSA-N 1 0 280.375 3.495 50 30 CGEARO C[C@@H](c1cccc(-c2ncccc2C#N)c1)[NH+](C)C ZINC000067847242 369731823 /nfs/dbraw/zinc/73/18/23/369731823.db2.gz ZTHMPBCQNMOLDY-LBPRGKRZSA-N 1 0 251.333 3.243 50 30 CGEARO N#CCSCCC[N@@H+]1CCC[C@H]1C1CCCC1 ZINC000074982080 369892685 /nfs/dbraw/zinc/89/26/85/369892685.db2.gz MKOCTTAEOWJFRR-AWEZNQCLSA-N 1 0 252.427 3.288 50 30 CGEARO CC(C)([NH2+]Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000095409088 370183856 /nfs/dbraw/zinc/18/38/56/370183856.db2.gz GUWVBPPWRPYPMA-UHFFFAOYSA-N 1 0 295.342 3.491 50 30 CGEARO C=C(C)CC[N@@H+]1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1 ZINC000170599658 372641216 /nfs/dbraw/zinc/64/12/16/372641216.db2.gz BHHVRUCDYNHZOB-OAHLLOKOSA-N 1 0 287.407 3.007 50 30 CGEARO Cc1csc[n+]1CC(=O)c1ccc(C(F)(F)F)cc1 ZINC000253470529 377695784 /nfs/dbraw/zinc/69/57/84/377695784.db2.gz BUOHUSUYQGYRQO-UHFFFAOYSA-N 1 0 286.298 3.246 50 30 CGEARO C#CC(C)(C)[N@H+]1C[C@H](C)[C@](O)(c2ccccc2)C[C@@H]1C ZINC000016310425 391933735 /nfs/dbraw/zinc/93/37/35/391933735.db2.gz IAAKUFFGGFOSEZ-MPGHIAIKSA-N 1 0 271.404 3.016 50 30 CGEARO CCC(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000000180754 391907621 /nfs/dbraw/zinc/90/76/21/391907621.db2.gz ICFBHTIDTNFING-UHFFFAOYSA-N 1 0 291.420 3.128 50 30 CGEARO C[NH+](C)[C@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000078617727 392219768 /nfs/dbraw/zinc/21/97/68/392219768.db2.gz LAECMBREBPHUMR-ZDUSSCGKSA-N 1 0 297.324 3.107 50 30 CGEARO OC1(C#CC[NH+]2CCCC2)c2ccccc2-c2ccccc21 ZINC000002038890 296536257 /nfs/dbraw/zinc/53/62/57/296536257.db2.gz MLMPTZDLPRBMAN-UHFFFAOYSA-N 1 0 289.378 3.002 50 30 CGEARO C=CC[NH2+]CCOCCSc1ccc(Cl)cc1 ZINC000003001315 169848858 /nfs/dbraw/zinc/84/88/58/169848858.db2.gz WOUUMHCWLMCZIU-UHFFFAOYSA-N 1 0 271.813 3.224 50 30 CGEARO Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(C#N)cc2)c1 ZINC000005710503 170131876 /nfs/dbraw/zinc/13/18/76/170131876.db2.gz WHGGAIFRPVWHPS-UHFFFAOYSA-N 1 0 287.342 3.190 50 30 CGEARO N#Cc1ccc(C[NH2+]Cc2cc(F)cc(F)c2)cc1 ZINC000040513723 174306031 /nfs/dbraw/zinc/30/60/31/174306031.db2.gz WHFSHZWGSLKAGJ-UHFFFAOYSA-N 1 0 258.271 3.126 50 30 CGEARO N#CC[C@@H]1C[C@H]2[C@@H](CCC[C@H]2[NH2+]C2CCCCC2)O1 ZINC000685939726 544110378 /nfs/dbraw/zinc/11/03/78/544110378.db2.gz NCVRZNKCIOODAH-KLHDSHLOSA-N 1 0 262.397 3.149 50 30 CGEARO C=CC[C@H]1[NH2+][C@@H](CC=C)Cc2c1cccc2[N+](=O)[O-] ZINC000019905386 275434840 /nfs/dbraw/zinc/43/48/40/275434840.db2.gz CBQMAJLPPKKVSK-SMDDNHRTSA-N 1 0 258.321 3.302 50 30 CGEARO CC[N@H+](CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)C1CC1 ZINC000029912224 276079038 /nfs/dbraw/zinc/07/90/38/276079038.db2.gz QHMYZYXJXZDHTC-LDADJPATSA-N 1 0 298.430 3.351 50 30 CGEARO Cc1ccc(C(=[NH2+])NOC(=O)CC2CCCCC2)cc1 ZINC000006029518 525942387 /nfs/dbraw/zinc/94/23/87/525942387.db2.gz OIOOAZSSJBIVID-UHFFFAOYSA-N 1 0 274.364 3.129 50 30 CGEARO N#Cc1ccc(N2CC[C@@H]3[C@H](CCC[N@@H+]3C3CC3)C2)cc1 ZINC000161871430 283166242 /nfs/dbraw/zinc/16/62/42/283166242.db2.gz BZUIMZJWIXUXRD-CRAIPNDOSA-N 1 0 281.403 3.011 50 30 CGEARO O=[N+](Cc1ccncc1)c1ccc(Br)cc1 ZINC000000446126 368368971 /nfs/dbraw/zinc/36/89/71/368368971.db2.gz HSTOCXAKRBJINP-DHDCSXOGSA-N 1 0 277.121 3.105 50 30 CGEARO C[NH+](C)CCC#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001876184 368440041 /nfs/dbraw/zinc/44/00/41/368440041.db2.gz KMDYTGMCPFOBFK-LJQANCHMSA-N 1 0 285.431 3.410 50 30 CGEARO N#CCCC(CCC#N)C1=[NH+]CCc2ccccc21 ZINC000004010564 368525575 /nfs/dbraw/zinc/52/55/75/368525575.db2.gz HROTYUWKLASKPY-UHFFFAOYSA-N 1 0 251.333 3.256 50 30 CGEARO CCCCC[C@H]1C[C@H](CC#CC[NH+](CC)CC)C(=O)O1 ZINC000004025950 368527752 /nfs/dbraw/zinc/52/77/52/368527752.db2.gz FYWHTUXWLBHVDP-HOTGVXAUSA-N 1 0 279.424 3.234 50 30 biogenic CGEARO C=CC[N@H+]1C[C@H](C)[C@@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000013540877 368655645 /nfs/dbraw/zinc/65/56/45/368655645.db2.gz GCJXHLAUPMDQPQ-DZKIICNBSA-N 1 0 273.376 3.128 50 30 CGEARO C[C@@H](C1CC1)[N@H+](C)Cc1cn2ccccc2c1C#N ZINC000065612784 369685591 /nfs/dbraw/zinc/68/55/91/369685591.db2.gz ZBMVEZYMVXBSFG-LBPRGKRZSA-N 1 0 253.349 3.041 50 30 CGEARO N#Cc1cccnc1N1CCC[C@@H](C[NH+]2CCCCCC2)C1 ZINC000069538432 369763813 /nfs/dbraw/zinc/76/38/13/369763813.db2.gz TZZSCSZMOKWKFA-INIZCTEOSA-N 1 0 298.434 3.046 50 30 CGEARO CCC[N@H+](Cc1ccncc1)Cc1ccc(C#N)cc1 ZINC000067965407 369736526 /nfs/dbraw/zinc/73/65/26/369736526.db2.gz MVPMNEZAFLTTGI-UHFFFAOYSA-N 1 0 265.360 3.365 50 30 CGEARO C=CC[C@@H](C)[C@@H](C)[NH2+]C1CCN(CC(=C)C)CC1 ZINC000095422052 370187885 /nfs/dbraw/zinc/18/78/85/370187885.db2.gz XLIHSVFINWTQGV-HUUCEWRRSA-N 1 0 250.430 3.217 50 30 CGEARO Cc1c(C[NH2+][C@@H]2CCCC[C@@H]2C(F)(F)F)cc(C#N)n1C ZINC000131727566 371126292 /nfs/dbraw/zinc/12/62/92/371126292.db2.gz DQNACVVCOVSMNT-UONOGXRCSA-N 1 0 299.340 3.416 50 30 CGEARO C[C@@H](c1ccc(-c2cc(C#N)n(C)c2)cc1)[NH+](C)C ZINC000426534390 372163683 /nfs/dbraw/zinc/16/36/83/372163683.db2.gz FPRYCXHSIUDCBL-LBPRGKRZSA-N 1 0 253.349 3.186 50 30 CGEARO Cc1cc(/[NH+]=C/N(C)C)n(-c2cccc(Cl)c2)n1 ZINC000226762256 376372017 /nfs/dbraw/zinc/37/20/17/376372017.db2.gz JNERRKJYYFWRMA-OQLLNIDSSA-N 1 0 262.744 3.056 50 30 CGEARO C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1cccc(C#N)c1 ZINC000248734364 377389452 /nfs/dbraw/zinc/38/94/52/377389452.db2.gz PLGJNUNPWHXFFI-DXEWXGHRSA-N 1 0 282.387 3.166 50 30 CGEARO CCCCCCCC[N+](C)(C)CCCC(=O)OC ZINC000100684557 256890850 /nfs/dbraw/zinc/89/08/50/256890850.db2.gz JDMHBFTYVDOJTE-UHFFFAOYSA-N 1 0 258.426 3.377 50 30 CGEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000000155697 391907394 /nfs/dbraw/zinc/90/73/94/391907394.db2.gz KMPWYEUPVWOPIM-KODHJQJWSA-N 1 0 294.398 3.165 50 30 endogenous,world CGEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(C)c1)[C@H](C)CC ZINC000036098781 391975828 /nfs/dbraw/zinc/97/58/28/391975828.db2.gz IFWOUGAPZXKLJB-AEFFLSMTSA-N 1 0 291.435 3.159 50 30 CGEARO C=CCn1cc(C[N@@H+](CC)Cc2ccc(OC)cc2)c(C)n1 ZINC000055212056 392097467 /nfs/dbraw/zinc/09/74/67/392097467.db2.gz JDHGZSAZKORBEI-UHFFFAOYSA-N 1 0 299.418 3.408 50 30 CGEARO CC(C)(C)N(CCC#N)C[C@@H](O)c1ccc(F)cc1F ZINC000034473026 397605869 /nfs/dbraw/zinc/60/58/69/397605869.db2.gz TZANTSKRYJQTMM-CQSZACIVSA-N 1 0 282.334 3.012 50 30 CGEARO N#Cc1ccc(CN2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000040444265 174264039 /nfs/dbraw/zinc/26/40/39/174264039.db2.gz PZADOKSVUOWYJK-UHFFFAOYSA-N 1 0 283.419 3.009 50 30 CGEARO Cc1cc(C)n(C[C@H]2CCC[N@@H+]2Cc2cccc(C#N)c2)n1 ZINC000070003741 175866338 /nfs/dbraw/zinc/86/63/38/175866338.db2.gz HXHOSFQZQCVHFM-GOSISDBHSA-N 1 0 294.402 3.036 50 30 CGEARO Cn1cc(C[N@H+](C)[C@@H]2CCCc3ccccc32)cc1C#N ZINC000072129433 176320977 /nfs/dbraw/zinc/32/09/77/176320977.db2.gz GDSBYODTPFULCT-GOSISDBHSA-N 1 0 279.387 3.406 50 30 CGEARO Cc1ccc2c(c1C)OC[C@@H]2[NH2+]Cc1cccc(C#N)c1 ZINC000078553830 177353799 /nfs/dbraw/zinc/35/37/99/177353799.db2.gz QSRFYKHWSIRWPT-KRWDZBQOSA-N 1 0 278.355 3.398 50 30 CGEARO Cc1cccc(OCC[N@@H+](C)Cc2ccc(C#N)cc2)c1 ZINC000048367467 416450278 /nfs/dbraw/zinc/45/02/78/416450278.db2.gz IJLXUSFECYRBIJ-UHFFFAOYSA-N 1 0 280.371 3.378 50 30 CGEARO CCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccc(C)cc1 ZINC000001820474 273602981 /nfs/dbraw/zinc/60/29/81/273602981.db2.gz PURKWYVCWQJFME-UHFFFAOYSA-N 1 0 295.406 3.213 50 30 CGEARO CC[NH+](CC)CC#CC1(O)c2ccccc2-c2ccccc21 ZINC000001304900 276092956 /nfs/dbraw/zinc/09/29/56/276092956.db2.gz WFISTBRSNNYJFF-UHFFFAOYSA-N 1 0 291.394 3.248 50 30 CGEARO C=C(C)COc1ccc(NC(=O)[C@@H](C)[NH+]2CCCC2)cc1 ZINC000952984571 613353889 /nfs/dbraw/zinc/35/38/89/613353889.db2.gz YDIOQQJZXMCURY-CQSZACIVSA-N 1 0 288.391 3.064 50 30 CGEARO CC[C@@H]1C[N@H+](CC(CC)(CC)CCC#N)CCN1C ZINC000199299209 927265727 /nfs/dbraw/zinc/26/57/27/927265727.db2.gz YYDHPXQKOFFEMV-OAHLLOKOSA-N 1 0 265.445 3.123 50 30 CGEARO C=CCN(Cc1ccsc1)C(=O)C[N@@H+](C)C1CCCC1 ZINC001506425404 937990211 /nfs/dbraw/zinc/99/02/11/937990211.db2.gz FNBDTZGYLUZTMI-UHFFFAOYSA-N 1 0 292.448 3.137 50 30 CGEARO C=C(C)C[NH2+]C1(c2ccc(F)cc2F)CCOCC1 ZINC000095985860 185055942 /nfs/dbraw/zinc/05/59/42/185055942.db2.gz JKYTXXMIETZAKF-UHFFFAOYSA-N 1 0 267.319 3.136 50 30 CGEARO C=CCn1cc(C(=O)C(C)(C)[NH2+]CC)c2ccccc21 ZINC000034222360 344938203 /nfs/dbraw/zinc/93/82/03/344938203.db2.gz YEXWWDUPTTYYJY-UHFFFAOYSA-N 1 0 270.376 3.398 50 30 CGEARO N#Cc1ccc(C(F)(F)F)nc1N1CCc2c[nH+]ccc21 ZINC000175006723 283136960 /nfs/dbraw/zinc/13/69/60/283136960.db2.gz XWFDKOFIFHCYAE-UHFFFAOYSA-N 1 0 290.248 3.061 50 30 CGEARO CC[N+](C)(CC)CC(=O)Nc1c(C)cc(C)cc1C ZINC000001843545 368440488 /nfs/dbraw/zinc/44/04/88/368440488.db2.gz WSPIHQRKKHQDNU-UHFFFAOYSA-O 1 0 263.405 3.037 50 30 CGEARO N#Cc1cccc(C(=O)c2ccccc2C[NH+]2CCCC2)c1 ZINC000002515549 368459620 /nfs/dbraw/zinc/45/96/20/368459620.db2.gz UCOXMCLAYLFYTD-UHFFFAOYSA-N 1 0 290.366 3.385 50 30 CGEARO [NH2+]=C(Nc1ccccc1)SCc1ccc([N+](=O)[O-])cc1 ZINC000004660236 368553833 /nfs/dbraw/zinc/55/38/33/368553833.db2.gz BLVWWNHOGNKHCN-UHFFFAOYSA-N 1 0 287.344 3.474 50 30 CGEARO C[NH+]=C(Nc1ccnn1C(C)C)c1ccc(F)cc1 ZINC000004218541 368536269 /nfs/dbraw/zinc/53/62/69/368536269.db2.gz GIKJWWIQTLRWEN-UHFFFAOYSA-N 1 0 260.316 3.092 50 30 CGEARO Cc1ccc[n+](CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 ZINC000004530182 368549932 /nfs/dbraw/zinc/54/99/32/368549932.db2.gz IAQGDUKTKSORTG-DJIMGWMZSA-N 1 0 290.427 3.287 50 30 CGEARO CCOC(=O)c1[nH]c2ccccc2c1/[NH+]=C/N(CC)CC ZINC000013116171 368644281 /nfs/dbraw/zinc/64/42/81/368644281.db2.gz RIPIXEMEUCBEBX-GZTJUZNOSA-N 1 0 287.363 3.346 50 30 CGEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1ccc(OC)cc1 ZINC000036095253 369006797 /nfs/dbraw/zinc/00/67/97/369006797.db2.gz WMIYBKVOLFZQOK-INIZCTEOSA-N 1 0 277.408 3.234 50 30 CGEARO N#Cc1cccc(OCC[N@@H+]2CCc3sccc3C2)c1 ZINC000097094339 370223731 /nfs/dbraw/zinc/22/37/31/370223731.db2.gz FTOCLXREXWQXDT-UHFFFAOYSA-N 1 0 284.384 3.057 50 30 CGEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCCC3)cc2)c1 ZINC000030910521 541858923 /nfs/dbraw/zinc/85/89/23/541858923.db2.gz DFPGOZJXXAKQOA-UHFFFAOYSA-N 1 0 291.398 3.448 50 30 CGEARO Cc1ccc([NH+]=C(c2cccs2)N2CCOCC2)cc1 ZINC000252608370 377641544 /nfs/dbraw/zinc/64/15/44/377641544.db2.gz HKAYRYPFJJPXFO-UHFFFAOYSA-N 1 0 286.400 3.467 50 30 CGEARO CCCCN(C)/C=[NH+]/c1c(C#N)cnn1-c1ccccc1 ZINC000004741198 391920556 /nfs/dbraw/zinc/92/05/56/391920556.db2.gz YPEFACCJNOPYIN-QGOAFFKASA-N 1 0 281.363 3.136 50 30 CGEARO C=CCc1ccc(OCC[C@H]2CCC[NH2+]C2)c(OC)c1 ZINC000042771240 391986051 /nfs/dbraw/zinc/98/60/51/391986051.db2.gz GKVHCRQUPDNVLD-OAHLLOKOSA-N 1 0 275.392 3.192 50 30 CGEARO C#C[C@](CC[N+]1(C)CCCCC1)(OC)c1ccccc1 ZINC000067194137 392156630 /nfs/dbraw/zinc/15/66/30/392156630.db2.gz AYFILDYVGAIKLQ-GOSISDBHSA-N 1 0 272.412 3.182 50 30 CGEARO Cc1ccc([C@H](C)CC[N@@H+]2CCCn3nc(C#N)cc3C2)o1 ZINC000670443464 543154729 /nfs/dbraw/zinc/15/47/29/543154729.db2.gz TYMAWTLGSAQWMB-CYBMUJFWSA-N 1 0 298.390 3.056 50 30 CGEARO C=CCc1cc(Cl)ccc1OCCCC[NH2+]CCOC ZINC000003000947 169848512 /nfs/dbraw/zinc/84/85/12/169848512.db2.gz QHIGZVHGAHJUBD-UHFFFAOYSA-N 1 0 297.826 3.464 50 30 CGEARO COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1cc(C#N)n(C)c1C ZINC000039985611 174181553 /nfs/dbraw/zinc/18/15/53/174181553.db2.gz VIXOHFFRKOGMRN-CYBMUJFWSA-N 1 0 297.402 3.373 50 30 CGEARO CN(C)c1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1F ZINC000058195472 175610852 /nfs/dbraw/zinc/61/08/52/175610852.db2.gz VALFITSJLLIJLP-UHFFFAOYSA-N 1 0 283.350 3.053 50 30 CGEARO C=CC[N@@H+](CC(=O)NCc1ccccc1C)C1CCCC1 ZINC000048263172 416447702 /nfs/dbraw/zinc/44/77/02/416447702.db2.gz AKOSFCAFIHYHDP-UHFFFAOYSA-N 1 0 286.419 3.042 50 30 CGEARO Cc1ccc2ccccc2[n+]1CC(=O)c1ccccc1 ZINC000003132929 260011112 /nfs/dbraw/zinc/01/11/12/260011112.db2.gz RWINOAKJCADEHY-UHFFFAOYSA-N 1 0 262.332 3.319 50 30 CGEARO C[NH+]=C(NCc1cccs1)N[C@H](C)c1ccc(C)o1 ZINC000095959832 640817653 /nfs/dbraw/zinc/81/76/53/640817653.db2.gz RIPJUSPJMSQIRX-LLVKDONJSA-N 1 0 277.393 3.076 50 30 CGEARO CN(C)c1ccc(C=[NH+]OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254867027 640916535 /nfs/dbraw/zinc/91/65/35/640916535.db2.gz ZAXLSVWBGAHBRP-UHFFFAOYSA-N 1 0 299.330 3.212 50 30 CGEARO C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]([NH2+]Cc2ccccc2)C1 ZINC000083253342 345726032 /nfs/dbraw/zinc/72/60/32/345726032.db2.gz MVTOQJOOEKBQMJ-BRWVUGGUSA-N 1 0 259.393 3.272 50 30 CGEARO CC(C)[C@H](CNc1cnccc1C#N)[NH+]1CCC(C)CC1 ZINC000094135352 345895908 /nfs/dbraw/zinc/89/59/08/345895908.db2.gz SLUIVAPJOWVOCL-KRWDZBQOSA-N 1 0 286.423 3.122 50 30 CGEARO C[C@H]1C[N@H+](CCCCC#N)[C@@H](c2ccccc2)CO1 ZINC000107145240 186160406 /nfs/dbraw/zinc/16/04/06/186160406.db2.gz GNTTWLPZBNUPMQ-GOEBONIOSA-N 1 0 258.365 3.142 50 30 CGEARO CC1(C)CCC[C@H]1[NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000170612348 188676932 /nfs/dbraw/zinc/67/69/32/188676932.db2.gz NDVPLSYALJJUPG-CQSZACIVSA-N 1 0 296.374 3.277 50 30 CGEARO N#Cc1ccc(N2CC[C@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)cc1 ZINC000269389616 283168416 /nfs/dbraw/zinc/16/84/16/283168416.db2.gz BZUIMZJWIXUXRD-YJBOKZPZSA-N 1 0 281.403 3.011 50 30 CGEARO C[NH+](C)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1 ZINC000001217399 368405173 /nfs/dbraw/zinc/40/51/73/368405173.db2.gz KTXWRKQUMWUENJ-UHFFFAOYSA-N 1 0 293.410 3.266 50 30 CGEARO C#C[C@](CCC[NH+](CC)CC)(OC)c1ccccc1 ZINC000002478567 368455964 /nfs/dbraw/zinc/45/59/64/368455964.db2.gz MSOXAIZMVZUVSM-QGZVFWFLSA-N 1 0 259.393 3.284 50 30 CGEARO C[C@H](C(=O)c1ccc(Br)cc1)[n+]1ccccc1 ZINC000003131042 368492962 /nfs/dbraw/zinc/49/29/62/368492962.db2.gz NYMFKXCLVBTRCF-LLVKDONJSA-N 1 0 291.168 3.181 50 30 CGEARO C#CCOc1ccccc1C[NH2+]Cc1ccc(C)cc1 ZINC000006558942 368567722 /nfs/dbraw/zinc/56/77/22/368567722.db2.gz CUKIKJANLNRWAE-UHFFFAOYSA-N 1 0 265.356 3.297 50 30 CGEARO COc1ccc(OC)c([C@H](C)[NH2+]Cc2cccc(C#N)c2)c1 ZINC000022817427 368813048 /nfs/dbraw/zinc/81/30/48/368813048.db2.gz DOUSIUHVPPCTRP-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO N#Cc1cccc(C[NH2+]CCc2ccc(F)cc2)c1 ZINC000019904046 368776889 /nfs/dbraw/zinc/77/68/89/368776889.db2.gz UDBGFCYCLPILBO-UHFFFAOYSA-N 1 0 254.308 3.030 50 30 CGEARO C[NH+](Cc1cccc(C#N)c1)Cc1cccc(C#N)c1 ZINC000032825402 368946698 /nfs/dbraw/zinc/94/66/98/368946698.db2.gz XOLRNKUGQPIIPG-UHFFFAOYSA-N 1 0 261.328 3.062 50 30 CGEARO C=CC[C@H](C)[C@H](C)[NH2+]C1CCN(CC(=C)C)CC1 ZINC000095422053 370188903 /nfs/dbraw/zinc/18/89/03/370188903.db2.gz XLIHSVFINWTQGV-GJZGRUSLSA-N 1 0 250.430 3.217 50 30 CGEARO CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@H](C)C=C(C)C[C@H]1C ZINC000239433404 376773560 /nfs/dbraw/zinc/77/35/60/376773560.db2.gz XPZFSIWXSZKPNH-BZUAXINKSA-N 1 0 282.448 3.254 50 30 CGEARO CC[N@H+](C)Cc1cccc(CNc2cc(C#N)ccn2)c1 ZINC000283681679 380082681 /nfs/dbraw/zinc/08/26/81/380082681.db2.gz XTPSORHGWHLVPO-UHFFFAOYSA-N 1 0 280.375 3.017 50 30 CGEARO C=CCOc1ccc(C[NH2+]Cc2ccco2)cc1OC ZINC000004488575 391921192 /nfs/dbraw/zinc/92/11/92/391921192.db2.gz GETLFZFRTSWJGG-UHFFFAOYSA-N 1 0 273.332 3.143 50 30 CGEARO C=CC[NH+](CC=C)CCOc1ccc(C)cc1OC ZINC000020272684 391939662 /nfs/dbraw/zinc/93/96/62/391939662.db2.gz IZAWMMKVNRMTIG-UHFFFAOYSA-N 1 0 261.365 3.056 50 30 CGEARO C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)o1)CC1CC1 ZINC000036098022 391975533 /nfs/dbraw/zinc/97/55/33/391975533.db2.gz NGYWVLSGNNNCHM-HNNXBMFYSA-N 1 0 263.381 3.127 50 30 CGEARO N#CCCCC[N@@H+](CCCO)[C@@H]1CCc2ccccc21 ZINC000071907417 392192660 /nfs/dbraw/zinc/19/26/60/392192660.db2.gz UBNQJGHGNYQXSO-QGZVFWFLSA-N 1 0 272.392 3.052 50 30 CGEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H](O)[C@H]2c1ccnc2ccccc21 ZINC000257355074 393136988 /nfs/dbraw/zinc/13/69/88/393136988.db2.gz KZAMUBNBIUGDCN-SPLQCWDRSA-N 1 0 294.398 3.165 50 30 CGEARO Cc1ccc(C(=O)C[n+]2ccc(-c3ccncc3)cc2)cc1 ZINC000002565342 169810041 /nfs/dbraw/zinc/81/00/41/169810041.db2.gz XZRGPXDECVAMIC-UHFFFAOYSA-N 1 0 289.358 3.227 50 30 CGEARO C=CCc1cc(C)cc(C)c1OCC[NH2+]C[C@H]1CCCO1 ZINC000004842991 170029101 /nfs/dbraw/zinc/02/91/01/170029101.db2.gz JMOUBHIPCWKXOR-QGZVFWFLSA-N 1 0 289.419 3.179 50 30 CGEARO COc1ccc(C)cc1CC[NH2+]Cc1cccc(C#N)c1 ZINC000040012114 174182358 /nfs/dbraw/zinc/18/23/58/174182358.db2.gz BADRCBJGLGLLOK-UHFFFAOYSA-N 1 0 280.371 3.208 50 30 CGEARO Cc1ccc2c(c1C)OC[C@H]2[NH2+]Cc1cccc(C#N)c1 ZINC000078553832 177353915 /nfs/dbraw/zinc/35/39/15/177353915.db2.gz QSRFYKHWSIRWPT-QGZVFWFLSA-N 1 0 278.355 3.398 50 30 CGEARO CC[C@@H](C(=O)ONC(=[NH2+])c1ccc(C)cc1)c1ccccc1 ZINC000004845312 260016411 /nfs/dbraw/zinc/01/64/11/260016411.db2.gz WRJDDFRQUNRRHK-MRXNPFEDSA-N 1 0 296.370 3.352 50 30 CGEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1cc(C)ccc1C ZINC000036097452 518991581 /nfs/dbraw/zinc/99/15/81/518991581.db2.gz YKALKONMEAUGHV-GOSISDBHSA-N 1 0 291.435 3.079 50 30 CGEARO C=CCC[C@@H](O)C[N@@H+]1CCC[C@H](c2c[nH]c3ncccc23)C1 ZINC000585133584 799679128 /nfs/dbraw/zinc/67/91/28/799679128.db2.gz MMMFPBDBPOIVKE-LSDHHAIUSA-N 1 0 299.418 3.069 50 30 CGEARO N#CCCC[NH2+]C1(c2ccccc2Br)CC1 ZINC000095985881 185056519 /nfs/dbraw/zinc/05/65/19/185056519.db2.gz SUSFGFUYIBEGAD-UHFFFAOYSA-N 1 0 279.181 3.332 50 30 CGEARO C=C(C)C[N@H+]1CCCC[C@@H]1[C@H](C)NC(=O)OC(C)(C)C ZINC000072313354 345409688 /nfs/dbraw/zinc/40/96/88/345409688.db2.gz MDUMYHBWIYJQRA-UONOGXRCSA-N 1 0 282.428 3.330 50 30 CGEARO CC[N@H+](C)Cc1cccc(CNc2ccc(C#N)nc2)c1 ZINC000091457257 180160894 /nfs/dbraw/zinc/16/08/94/180160894.db2.gz DJESINJIYBWYQL-UHFFFAOYSA-N 1 0 280.375 3.017 50 30 CGEARO CC(C)Oc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1 ZINC000000346353 368344770 /nfs/dbraw/zinc/34/47/70/368344770.db2.gz VAERXKIZJOESKC-UHFFFAOYSA-N 1 0 273.400 3.105 50 30 CGEARO CC[NH+](CC)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000002250587 368449499 /nfs/dbraw/zinc/44/94/99/368449499.db2.gz JHRYGTLAOSZTOJ-UHFFFAOYSA-N 1 0 293.410 3.268 50 30 CGEARO C=CCc1cc(Cl)ccc1OCC[NH2+]CCCOC ZINC000003000810 368488387 /nfs/dbraw/zinc/48/83/87/368488387.db2.gz JHVMNVGFIQEOTO-UHFFFAOYSA-N 1 0 283.799 3.073 50 30 CGEARO COc1ccc([C@H](C)[NH2+]Cc2cccc(C#N)c2)c(OC)c1 ZINC000042230537 369204685 /nfs/dbraw/zinc/20/46/85/369204685.db2.gz SXSVVTGBWDOINE-ZDUSSCGKSA-N 1 0 296.370 3.426 50 30 CGEARO Cc1cc([C@@H]2CCC[N@@H+]2CCOc2cccc(C#N)c2)on1 ZINC000044975835 369272238 /nfs/dbraw/zinc/27/22/38/369272238.db2.gz JTFNJUGVMMEQSU-INIZCTEOSA-N 1 0 297.358 3.071 50 30 CGEARO N#Cc1cccc(C[NH2+]C[C@@H](c2ccco2)N2CCCC2)c1 ZINC000048301140 369340248 /nfs/dbraw/zinc/34/02/48/369340248.db2.gz RUQOWIBDQHXJDH-KRWDZBQOSA-N 1 0 295.386 3.078 50 30 CGEARO N#CCCN1CCC[C@H]1[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000065606297 369685347 /nfs/dbraw/zinc/68/53/47/369685347.db2.gz CHGXEVRQFKERKR-ZWKOTPCHSA-N 1 0 283.419 3.029 50 30 CGEARO C[N@H+](Cc1cccc(C#N)c1)[C@@H](CCO)c1ccccc1 ZINC000075898005 369920770 /nfs/dbraw/zinc/92/07/70/369920770.db2.gz QVDADPAQRJHNIK-SFHVURJKSA-N 1 0 280.371 3.114 50 30 CGEARO CCCCCCCCSC[C@H](O)C[N+](C)(C)C ZINC000100990392 370286484 /nfs/dbraw/zinc/28/64/84/370286484.db2.gz ZDJORJYPAHIRTE-CQSZACIVSA-N 1 0 262.483 3.147 50 30 CGEARO C[N@@H+]1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1 ZINC000101922041 370298166 /nfs/dbraw/zinc/29/81/66/370298166.db2.gz RUEOJKDVYVEKDD-NCJSADBTSA-N 1 0 293.370 3.307 50 30 CGEARO C[N@+]1(CC(=O)c2ccccc2)CCc2ccccc2C1 ZINC000253589482 377700797 /nfs/dbraw/zinc/70/07/97/377700797.db2.gz JBIYBTTWLKQMFZ-IBGZPJMESA-N 1 0 266.364 3.072 50 30 CGEARO CN(C)c1ccc(C=[NH+]OCc2ccc(C#N)cc2)cc1 ZINC000254735960 377711831 /nfs/dbraw/zinc/71/18/31/377711831.db2.gz AAUBFNPDEREJLP-UHFFFAOYSA-N 1 0 279.343 3.175 50 30 CGEARO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2ccnn2C)C1 ZINC000257365097 377797361 /nfs/dbraw/zinc/79/73/61/377797361.db2.gz ZIDDAPONADESSE-WMLDXEAASA-N 1 0 294.402 3.232 50 30 CGEARO C=CC[N+](C)(C)CC#Cc1cccc2ccccc12 ZINC000004728664 170007243 /nfs/dbraw/zinc/00/72/43/170007243.db2.gz BLBZQXHALBJALH-UHFFFAOYSA-N 1 0 250.365 3.454 50 30 CGEARO COc1cccc(C(=O)C[n+]2cccc3cc(C)ccc32)c1 ZINC000005710514 170131971 /nfs/dbraw/zinc/13/19/71/170131971.db2.gz PNXXSTTYHXALBG-UHFFFAOYSA-N 1 0 292.358 3.327 50 30 CGEARO C[C@@H]1CCCC[N@@H+]1C[C@@H]1CCCN(c2cnccc2C#N)C1 ZINC000096496708 274286572 /nfs/dbraw/zinc/28/65/72/274286572.db2.gz PKFFXUREOIXTJB-CVEARBPZSA-N 1 0 298.434 3.044 50 30 CGEARO C=CCn1cc(C[N@H+](CC=C)C2CCCC2)c(C)n1 ZINC000055310573 518792439 /nfs/dbraw/zinc/79/24/39/518792439.db2.gz ANZVSIQJSLZZDI-UHFFFAOYSA-N 1 0 259.397 3.308 50 30 CGEARO CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@@H](C)C=C(C)C[C@@H]1C ZINC000004318445 523632967 /nfs/dbraw/zinc/63/29/67/523632967.db2.gz XPZFSIWXSZKPNH-HRCADAONSA-N 1 0 282.448 3.254 50 30 CGEARO C=CC[N@@H+](Cc1ccsc1)C[C@H]1CCCOC1 ZINC001506424975 937990153 /nfs/dbraw/zinc/99/01/53/937990153.db2.gz AFZFIDCXTRSEPK-CYBMUJFWSA-N 1 0 251.395 3.163 50 30 CGEARO C[N+](C)(CC(=O)c1ccccc1)Cc1ccccc1 ZINC000002680030 169820001 /nfs/dbraw/zinc/82/00/01/169820001.db2.gz FLHOCQOTXLKNRD-UHFFFAOYSA-N 1 0 254.353 3.146 50 30 CGEARO C=CCOc1ccccc1C[N@H+](C)C[C@@H](O)c1ccccc1 ZINC000023280263 344897845 /nfs/dbraw/zinc/89/78/45/344897845.db2.gz PAUZAQGHHPQSEN-GOSISDBHSA-N 1 0 297.398 3.417 50 30 CGEARO CCOCc1ccc(CNC(=[NH2+])Nc2ccccc2)cc1 ZINC000072280341 345407957 /nfs/dbraw/zinc/40/79/57/345407957.db2.gz AIMCABRRTILQDK-UHFFFAOYSA-N 1 0 283.375 3.150 50 30 CGEARO CC(C)[NH+]=C(NCc1cc2ccccc2o1)NC1CC1 ZINC000072283265 345408089 /nfs/dbraw/zinc/40/80/89/345408089.db2.gz RGWPTXCIZNHBRL-UHFFFAOYSA-N 1 0 271.364 3.039 50 30 CGEARO C[C@H]1CCCC[N@@H+]1CCCCNc1cnccc1C#N ZINC000094136736 345895875 /nfs/dbraw/zinc/89/58/75/345895875.db2.gz VMSHAQIGSPYTBH-AWEZNQCLSA-N 1 0 272.396 3.020 50 30 CGEARO N#Cc1cccc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1 ZINC000032900901 283211900 /nfs/dbraw/zinc/21/19/00/283211900.db2.gz DCWUUNONXCFLDV-KRWDZBQOSA-N 1 0 273.339 3.275 50 30 CGEARO C=C(C)C[NH2+][C@H](C)c1ccc(NC(=O)C2CC2)cc1 ZINC000179781522 189220282 /nfs/dbraw/zinc/22/02/82/189220282.db2.gz JOMQCIBHBGJIMP-GFCCVEGCSA-N 1 0 258.365 3.262 50 30 CGEARO C[C@@H](C(=O)c1ccccc1)[n+]1cccc(Br)c1 ZINC000001955959 368443397 /nfs/dbraw/zinc/44/33/97/368443397.db2.gz LLEMPEVIOKEVEX-NSHDSACASA-N 1 0 291.168 3.181 50 30 CGEARO C(#CC[NH+]1CCCCC1)COC/C=C/c1ccccc1 ZINC000001841058 368439231 /nfs/dbraw/zinc/43/92/31/368439231.db2.gz DRLDMGGQAJOFGM-FMIVXFBMSA-N 1 0 269.388 3.206 50 30 CGEARO C#CC[N+](CC#Cc1ccccc1)(CCC)CCC ZINC000003176004 368495099 /nfs/dbraw/zinc/49/50/99/368495099.db2.gz BTLSPMPNFLAZJE-UHFFFAOYSA-N 1 0 254.397 3.308 50 30 CGEARO C=CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@@H]21 ZINC000012661606 368622450 /nfs/dbraw/zinc/62/24/50/368622450.db2.gz CSHHGJGWKOPDNO-ORDFZIBCSA-N 1 0 289.419 3.076 50 30 biogenic CGEARO Cc1cc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2)on1 ZINC000047273996 369311238 /nfs/dbraw/zinc/31/12/38/369311238.db2.gz CGUKMKULOHGBDY-HNNXBMFYSA-N 1 0 267.332 3.192 50 30 CGEARO C[C@@H]([NH2+]C[C@](C)(O)c1ccccc1)c1ccc(C#N)cc1 ZINC000052097890 369464444 /nfs/dbraw/zinc/46/44/44/369464444.db2.gz FDXWTFFSNQIAIE-KDOFPFPSSA-N 1 0 280.371 3.117 50 30 CGEARO Cc1cnn(C[C@H]2CCCC[N@@H+]2Cc2cccc(C#N)c2)c1 ZINC000069663392 369766903 /nfs/dbraw/zinc/76/69/03/369766903.db2.gz UPPNKYBLHJBFMJ-GOSISDBHSA-N 1 0 294.402 3.118 50 30 CGEARO Cc1cnc([C@@H](C)[NH2+]CCOc2cccc(C#N)c2)s1 ZINC000097112395 370227255 /nfs/dbraw/zinc/22/72/55/370227255.db2.gz YLKQAUSOIHLXGV-GFCCVEGCSA-N 1 0 287.388 3.053 50 30 CGEARO C=CC[C@H](C)[C@@H](C)[NH2+]CCc1cn2ccccc2n1 ZINC000095419948 370187276 /nfs/dbraw/zinc/18/72/76/370187276.db2.gz ZSWSATUNAVUCDO-UONOGXRCSA-N 1 0 257.381 3.067 50 30 CGEARO CC1(C[NH+]2CCC(C#N)(c3ccccc3)CC2)CCOCC1 ZINC000215975289 376154389 /nfs/dbraw/zinc/15/43/89/376154389.db2.gz BPUISODWUKHPTC-UHFFFAOYSA-N 1 0 298.430 3.360 50 30 CGEARO CNC(=O)[C@@H]1CCC[C@H]1[NH2+]Cc1cc(F)ccc1Cl ZINC000328591179 392676487 /nfs/dbraw/zinc/67/64/87/392676487.db2.gz XALJTFFKCUGWMY-DGCLKSJQSA-N 1 0 284.762 3.324 50 30 CGEARO C[C@H]1CCCC[N@@H+]1C[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000195553181 392971143 /nfs/dbraw/zinc/97/11/43/392971143.db2.gz AFJULFWKRVXENH-HOTGVXAUSA-N 1 0 298.434 3.044 50 30 CGEARO C[N@H+](Cc1ccc(-c2ccccc2C#N)o1)C1CCOCC1 ZINC000215504597 392987345 /nfs/dbraw/zinc/98/73/45/392987345.db2.gz DNNHARIUEKGYJX-UHFFFAOYSA-N 1 0 296.370 3.429 50 30 CGEARO C[NH+](C)Cc1csc(-c2cc(C3CC3)c(C#N)c(N)n2)c1 ZINC000071575891 176203104 /nfs/dbraw/zinc/20/31/04/176203104.db2.gz STPIRHNWERQERC-UHFFFAOYSA-N 1 0 298.415 3.203 50 30 CGEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1c[nH]cn1 ZINC000055269667 519119782 /nfs/dbraw/zinc/11/97/82/519119782.db2.gz IJXSYZRJSFDOSC-HOTGVXAUSA-N 1 0 257.381 3.451 50 30 CGEARO CCCCCCCCCCCCCC#C[C@@H](O)[C@H]([NH3+])CO ZINC000095742782 185024539 /nfs/dbraw/zinc/02/45/39/185024539.db2.gz YJXGFSAKPYAXAY-QZTJIDSGSA-N 1 0 297.483 3.371 50 30 CGEARO Cc1cccc[n+]1[C@@H](C)C(=O)c1ccc(Cl)cc1 ZINC000003131044 368492936 /nfs/dbraw/zinc/49/29/36/368492936.db2.gz KZXOELAHTGYMTO-LBPRGKRZSA-N 1 0 260.744 3.380 50 30 CGEARO C=CC[n+]1cc(-c2ccccc2)n2c1CCCCC2 ZINC000003212767 368497643 /nfs/dbraw/zinc/49/76/43/368497643.db2.gz FUXOCLWJLOFVFS-UHFFFAOYSA-N 1 0 253.369 3.355 50 30 CGEARO Cc1c(C[NH2+][C@@H](C)c2ccc(F)cc2)cc(C#N)n1C ZINC000014170034 368677010 /nfs/dbraw/zinc/67/70/10/368677010.db2.gz VTKXMENZTURYSS-NSHDSACASA-N 1 0 271.339 3.195 50 30 CGEARO C=CC[NH+](CC=C)CCOc1ccc(Cl)cc1 ZINC000020117898 368803716 /nfs/dbraw/zinc/80/37/16/368803716.db2.gz FAXSPXUBSRACSQ-UHFFFAOYSA-N 1 0 251.757 3.393 50 30 CGEARO C[N@H+](CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638602 369470805 /nfs/dbraw/zinc/47/08/05/369470805.db2.gz FGQCPQXNILTERB-KBPBESRZSA-N 1 0 299.201 3.187 50 30 CGEARO CC(C)[NH+](CCNc1c(F)cc(C#N)cc1F)C(C)C ZINC000060320108 369585626 /nfs/dbraw/zinc/58/56/26/369585626.db2.gz FWAFMOJQRCLNKZ-UHFFFAOYSA-N 1 0 281.350 3.367 50 30 CGEARO CN(Cc1ccccc1C#N)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000065421982 369675400 /nfs/dbraw/zinc/67/54/00/369675400.db2.gz VQMCSACYBWWOEE-UHFFFAOYSA-N 1 0 285.435 3.299 50 30 CGEARO CC(C)[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1nnc2ccccn21 ZINC000252508506 393124866 /nfs/dbraw/zinc/12/48/66/393124866.db2.gz XOHVNXQZUBORIU-YCPHGPKFSA-N 1 0 297.406 3.098 50 30 CGEARO c1ccc(N/C(=[NH+]/c2ccccc2)N2CCOCC2)cc1 ZINC000005336540 170086944 /nfs/dbraw/zinc/08/69/44/170086944.db2.gz MMXNEXXYHXENLE-UHFFFAOYSA-N 1 0 281.359 3.118 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000020312611 171145199 /nfs/dbraw/zinc/14/51/99/171145199.db2.gz VAQKOWPYVDXHCP-DNVCBOLYSA-N 1 0 297.398 3.463 50 30 CGEARO C=CCN(Cc1cccnc1)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000055343000 518787275 /nfs/dbraw/zinc/78/72/75/518787275.db2.gz ZFUZWFIGDZWKND-RBUKOAKNSA-N 1 0 299.462 3.334 50 30 CGEARO C=CCc1ccc(OCC[NH2+]C2CCCC2)c(OC)c1 ZINC000002845363 527254423 /nfs/dbraw/zinc/25/44/23/527254423.db2.gz QATLNEJHBXOCEO-UHFFFAOYSA-N 1 0 275.392 3.335 50 30 CGEARO C[C@]1(C#N)CCC[N@H+](CCCOCc2ccccc2)C1 ZINC000612473235 348522158 /nfs/dbraw/zinc/52/21/58/348522158.db2.gz WXENFFUOGCQQCP-QGZVFWFLSA-N 1 0 272.392 3.219 50 30 CGEARO Cc1cc(C)c(C(=O)C[n+]2cccc(C)c2C)c(C)c1 ZINC000001816733 368439364 /nfs/dbraw/zinc/43/93/64/368439364.db2.gz RDERGCPTQNTOMA-UHFFFAOYSA-N 1 0 268.380 3.399 50 30 CGEARO COc1ccccc1OCC#CC[NH2+][C@H]1CCCC[C@@H]1C ZINC000002863028 368483066 /nfs/dbraw/zinc/48/30/66/368483066.db2.gz GQJJMHDHRPEJFQ-HOTGVXAUSA-N 1 0 287.403 3.246 50 30 CGEARO Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)c1 ZINC000002896518 368484005 /nfs/dbraw/zinc/48/40/05/368484005.db2.gz OQLYFCNLNZWQGB-LBPRGKRZSA-N 1 0 260.744 3.380 50 30 CGEARO N#Cc1c(Cl)cccc1NCCC[NH+]1CCCCC1 ZINC000003170938 368495127 /nfs/dbraw/zinc/49/51/27/368495127.db2.gz YDOADEHLQCGVDG-UHFFFAOYSA-N 1 0 277.799 3.500 50 30 CGEARO C=CCOc1ccccc1C[N@H+](C)CCc1ccccn1 ZINC000004980940 368559783 /nfs/dbraw/zinc/55/97/83/368559783.db2.gz HMEAXRYRWNXMMB-UHFFFAOYSA-N 1 0 282.387 3.321 50 30 CGEARO C#CCn1c2ccccc2nc1C[NH+]1CCCCCC1 ZINC000015831898 368703905 /nfs/dbraw/zinc/70/39/05/368703905.db2.gz WRERSZPJHFFJML-UHFFFAOYSA-N 1 0 267.376 3.046 50 30 CGEARO CN(C)c1cc(/[NH+]=C2\CCCN2C)c2ccccc2n1 ZINC000018169748 368740625 /nfs/dbraw/zinc/74/06/25/368740625.db2.gz DILXWWLSICRXIU-OBGWFSINSA-N 1 0 268.364 3.056 50 30 CGEARO N#Cc1c2c(c([NH+]3CCCCC3)[nH]c1=S)CCCC2 ZINC000018204262 368741927 /nfs/dbraw/zinc/74/19/27/368741927.db2.gz NPIDKNMRDDUJQH-UHFFFAOYSA-N 1 0 273.405 3.111 50 30 CGEARO C#CCOc1ccc(Cl)cc1C[NH2+]C1CCCC1 ZINC000045945625 369286930 /nfs/dbraw/zinc/28/69/30/369286930.db2.gz MQIDZOKTQSPZNG-UHFFFAOYSA-N 1 0 263.768 3.384 50 30 CGEARO COc1ccc([C@@H](C)[NH2+]Cc2ccc(C#N)cc2)cc1OC ZINC000048367604 369343870 /nfs/dbraw/zinc/34/38/70/369343870.db2.gz FILJAPXJZWIDSK-CYBMUJFWSA-N 1 0 296.370 3.426 50 30 CGEARO C=CCc1cc(OCC)cc(C[NH+]2CCSCC2)c1O ZINC000060030918 369584890 /nfs/dbraw/zinc/58/48/90/369584890.db2.gz SRSOYZCDGAGGQL-UHFFFAOYSA-N 1 0 293.432 3.068 50 30 CGEARO CC#CCC[NH2+][C@H](C)c1cc(Br)ccc1O ZINC000097101168 370224674 /nfs/dbraw/zinc/22/46/74/370224674.db2.gz MRRAKMXMVGJLAH-SNVBAGLBSA-N 1 0 282.181 3.219 50 30 CGEARO CCNC(NCc1cc2sccc2s1)=[NH+]CC ZINC000097227963 370235003 /nfs/dbraw/zinc/23/50/03/370235003.db2.gz UDKVWNSBFSEBDH-UHFFFAOYSA-N 1 0 267.423 3.038 50 30 CGEARO CN(C)N=Cc1ccc(N(C)c2ccccc2)cc1 ZINC000252636758 377644783 /nfs/dbraw/zinc/64/47/83/377644783.db2.gz XMJWKEPZQPZTTA-UHFFFAOYSA-N 1 0 253.349 3.350 50 30 CGEARO Cc1cc(C)c(C(=O)C[n+]2ccccc2C)c(C)c1 ZINC000001598316 169722274 /nfs/dbraw/zinc/72/22/74/169722274.db2.gz XKYPNLNECAHAQV-UHFFFAOYSA-N 1 0 254.353 3.091 50 30 CGEARO C=CCOc1ccc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000020312615 391939526 /nfs/dbraw/zinc/93/95/26/391939526.db2.gz VAQKOWPYVDXHCP-HNAYVOBHSA-N 1 0 297.398 3.463 50 30 CGEARO C#CC(C)(C)[N@H+]1C[C@H](C)[C@@](O)(c2ccccc2)C[C@@H]1C ZINC000016310431 391932897 /nfs/dbraw/zinc/93/28/97/391932897.db2.gz IAAKUFFGGFOSEZ-RLFYNMQTSA-N 1 0 271.404 3.016 50 30 CGEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1cc(C)ccc1C ZINC000036097450 391974500 /nfs/dbraw/zinc/97/45/00/391974500.db2.gz YKALKONMEAUGHV-SFHVURJKSA-N 1 0 291.435 3.079 50 30 CGEARO C/C(Cc1ccccc1)=N\NCCC[NH+]1CCCCC1 ZINC000071771323 392191587 /nfs/dbraw/zinc/19/15/87/392191587.db2.gz GBICLYHRSHIWTH-KNTRCKAVSA-N 1 0 273.424 3.071 50 30 CGEARO C=CCC[C@@H](CC)[NH2+]C1C[C@H]2CCC[C@@H](C1)N2C ZINC000096478650 392256517 /nfs/dbraw/zinc/25/65/17/392256517.db2.gz AXZHRQHCDXGCSK-WZYMTQMTSA-N 1 0 250.430 3.336 50 30 CGEARO CCS[C@H]1CCCC[C@@H]1[NH2+]CCCSCC#N ZINC000097165579 392261985 /nfs/dbraw/zinc/26/19/85/392261985.db2.gz AWLOULFUMKQTHO-STQMWFEESA-N 1 0 272.483 3.287 50 30 CGEARO CCN(/C=[NH+]/c1c(C#N)sc2nc3ccccc3n21)CC ZINC000005130554 170069221 /nfs/dbraw/zinc/06/92/21/170069221.db2.gz NNDQXBFOFHTVQG-LICLKQGHSA-N 1 0 297.387 3.422 50 30 CGEARO C[NH+](C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N ZINC000005163341 170072694 /nfs/dbraw/zinc/07/26/94/170072694.db2.gz PZUMUFDOVFAONE-MDZDMXLPSA-N 1 0 296.374 3.080 50 30 CGEARO C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@H](C)C[N@@H+]1C ZINC000005275431 170082010 /nfs/dbraw/zinc/08/20/10/170082010.db2.gz UATGXLFLKRXZBK-QINHECLXSA-N 1 0 293.410 3.283 50 30 CGEARO N#Cc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000020122509 171003104 /nfs/dbraw/zinc/00/31/04/171003104.db2.gz VNNHCYWEJIVMFK-UHFFFAOYSA-N 1 0 275.355 3.372 50 30 CGEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)C1CCCCC1 ZINC000004689977 260015816 /nfs/dbraw/zinc/01/58/16/260015816.db2.gz OABDDURBHVWGAX-UHFFFAOYSA-N 1 0 294.782 3.278 50 30 CGEARO C=CC[C@@H]1[NH2+]C(C)(C)Cc2cc(OC)c(OC)cc21 ZINC000000342131 330224279 /nfs/dbraw/zinc/22/42/79/330224279.db2.gz GDPIAGJDWHVOJK-ZDUSSCGKSA-N 1 0 261.365 3.245 50 30 biogenic CGEARO COc1ccc(/C=[NH+]/Cc2ccc(OC)cc2)cc1 ZINC000000110863 368291667 /nfs/dbraw/zinc/29/16/67/368291667.db2.gz VULGBGGDBXPNCT-GZTJUZNOSA-N 1 0 255.317 3.323 50 30 CGEARO CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C ZINC000002037285 368444654 /nfs/dbraw/zinc/44/46/54/368444654.db2.gz PYEBKOFMWAMBFV-UHFFFAOYSA-O 1 0 263.405 3.118 50 30 in-vitro CGEARO CCCC1c2ccc(C)n2CC[N+]1=CC(=O)c1ccccc1 ZINC000001829021 368438140 /nfs/dbraw/zinc/43/81/40/368438140.db2.gz IYBOXMNTEWDYAL-UHFFFAOYSA-N 1 0 295.406 3.295 50 30 CGEARO C#CCOc1ccc(C[NH2+]CCc2ccccc2)cc1 ZINC000002883456 368484193 /nfs/dbraw/zinc/48/41/93/368484193.db2.gz PKAUIEGMVBIQMK-UHFFFAOYSA-N 1 0 265.356 3.031 50 30 CGEARO Clc1ccc(N=NC2C[NH+]3CCC2CC3)c(Cl)c1 ZINC000004192211 368534780 /nfs/dbraw/zinc/53/47/80/368534780.db2.gz BOIXCUPINHYCBY-LGMDPLHJSA-N 1 0 284.190 3.487 50 30 CGEARO O=[N+](Cc1ccncc1)Cc1ccc2ccccc2c1 ZINC000012961466 368636651 /nfs/dbraw/zinc/63/66/51/368636651.db2.gz RAVQNTBGGQIOIC-UNOMPAQXSA-N 1 0 262.312 3.364 50 30 CGEARO CC(=O)C1=C(C)[NH+]=C2Nc3ccccc3N2[C@@H]1c1ccco1 ZINC000015108086 368691349 /nfs/dbraw/zinc/69/13/49/368691349.db2.gz UQQARWFPBLGWIE-MRXNPFEDSA-N 1 0 293.326 3.485 50 30 CGEARO N#Cc1cccc(C[NH2+]CC2(c3ccccc3)CC2)c1 ZINC000030637467 368904693 /nfs/dbraw/zinc/90/46/93/368904693.db2.gz KWETZHXBSNJGCT-UHFFFAOYSA-N 1 0 262.356 3.380 50 30 CGEARO C[C@@H](CO)C[N@H+](Cc1ccccc1)Cc1cccc(C#N)c1 ZINC000055154809 369512339 /nfs/dbraw/zinc/51/23/39/369512339.db2.gz OMWRTQJNKKSYTH-MRXNPFEDSA-N 1 0 294.398 3.189 50 30 CGEARO Cc1ccnc(C[C@@H](C)[N@H+](C)Cc2cccc(C#N)c2)c1 ZINC000055225760 369513201 /nfs/dbraw/zinc/51/32/01/369513201.db2.gz WRVZYTNPFYWWOL-OAHLLOKOSA-N 1 0 279.387 3.325 50 30 CGEARO COc1cccc(C[C@H]2CCC[N@@H+]2CCCC#N)c1 ZINC000069420556 369759048 /nfs/dbraw/zinc/75/90/48/369759048.db2.gz ODEZPRGNRYLLML-OAHLLOKOSA-N 1 0 258.365 3.006 50 30 CGEARO CC(C)C(N)=[NH+]OCc1csc(-c2cccs2)n1 ZINC000095941856 370201171 /nfs/dbraw/zinc/20/11/71/370201171.db2.gz WRSFMMYLRFLTIQ-UHFFFAOYSA-N 1 0 281.406 3.316 50 30 CGEARO CCCCCCCCSC[C@@H](O)C[N+](C)(C)C ZINC000100990397 370285845 /nfs/dbraw/zinc/28/58/45/370285845.db2.gz ZDJORJYPAHIRTE-AWEZNQCLSA-N 1 0 262.483 3.147 50 30 CGEARO CC[N@H+](CCCC1(C#N)CCOCC1)CC1CCC1 ZINC000252506580 393124402 /nfs/dbraw/zinc/12/44/02/393124402.db2.gz WBBDIEODDUWHRR-UHFFFAOYSA-N 1 0 264.413 3.209 50 30 CGEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CCC(=O)N3)CC2)CC1 ZINC000670437789 543154137 /nfs/dbraw/zinc/15/41/37/543154137.db2.gz ADCQNXPDZGVNGK-MRXNPFEDSA-N 1 0 288.435 3.034 50 30 CGEARO N#Cc1ccccc1NC(=O)C[N@@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000239309218 397668800 /nfs/dbraw/zinc/66/88/00/397668800.db2.gz HIAUFHSJARSAHS-ZBFHGGJFSA-N 1 0 297.402 3.009 50 30 CGEARO C=CC#CC[N+](C)(C)CC#Cc1cccc2ccccc12 ZINC000016248934 170692044 /nfs/dbraw/zinc/69/20/44/170692044.db2.gz LTHYGXSARNNRJK-UHFFFAOYSA-N 1 0 274.387 3.457 50 30 CGEARO C=CCc1ccc(OCC[NH+](CC=C)CC=C)c(OC)c1 ZINC000020272598 171127407 /nfs/dbraw/zinc/12/74/07/171127407.db2.gz JKZFXGOCQDLDMB-UHFFFAOYSA-N 1 0 287.403 3.477 50 30 CGEARO c1ccc(C[NH+](Cc2ccccc2)C[C@H]2CO2)cc1 ZINC000037390862 173173996 /nfs/dbraw/zinc/17/39/96/173173996.db2.gz NJVDPMFWASDKDP-KRWDZBQOSA-N 1 0 253.345 3.088 50 30 CGEARO CS[C@H]1CC[N@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000296245305 278162539 /nfs/dbraw/zinc/16/25/39/278162539.db2.gz LFXMPPNSRMLYBT-AWEZNQCLSA-N 1 0 299.361 3.494 50 30 CGEARO CC[NH+](CC)CC#CC[C@](O)(c1ccccc1)C(C)C ZINC000096194464 279086362 /nfs/dbraw/zinc/08/63/62/279086362.db2.gz VYEAWZJBQMVIDW-GOSISDBHSA-N 1 0 273.420 3.266 50 30 CGEARO C=CC[N@H+](CC#Cc1ccccc1)CCCSC ZINC000055060645 518744258 /nfs/dbraw/zinc/74/42/58/518744258.db2.gz MLJXVGWQANIWSJ-UHFFFAOYSA-N 1 0 259.418 3.279 50 30 CGEARO C=CC[N@@H+](CCCSC)Cc1ccccc1OC ZINC000067955586 518773894 /nfs/dbraw/zinc/77/38/94/518773894.db2.gz HZKDYSXZXLZEJY-UHFFFAOYSA-N 1 0 265.422 3.436 50 30 CGEARO