smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[n+]1cccc2c1CC[C@@H]1CC[C@H](O)C[C@@H]21 ZINC000058583746 521257977 /nfs/dbraw/zinc/25/79/77/521257977.db2.gz FVGWACKJRIODEP-OFQRWUPVSA-N 1 0 260.401 2.965 1 0 CFAFRO C[C@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCC[N@@H+]3C ZINC000085531081 560073280 /nfs/dbraw/zinc/07/32/80/560073280.db2.gz HXJHQEWSHQXRPH-NEULZYRMSA-N 1 0 274.408 2.681 1 0 biogenic,in-vitro CFAFRO Oc1ccc(C[C@H]2[NH2+]CCc3cc4c(cc32)OCO4)cc1 ZINC000013397180 560216352 /nfs/dbraw/zinc/21/63/52/560216352.db2.gz IZZKMFBIJVLUFA-OAHLLOKOSA-N 1 0 283.327 2.550 1 0 biogenic,in-vitro CFAFRO CCC(=O)c1c(O)cccc1OCC[NH+]1CCCCC1 ZINC000095561426 185009555 /nfs/dbraw/zinc/00/95/55/185009555.db2.gz JTWICJNGBRQODR-UHFFFAOYSA-N 1 0 277.364 2.850 1 0 CFAFRO COC[C@]12C[C@@]1(c1ccc(F)c(Cl)c1)CC[NH2+]C2 ZINC000096900897 185126891 /nfs/dbraw/zinc/12/68/91/185126891.db2.gz SAIAWHLAJVOTCR-ZIAGYGMSSA-N 1 0 269.747 2.747 1 0 CFAFRO CO[C@H]1CC[C@](C[NH3+])(c2cc(F)c(F)cc2F)CC1 ZINC000103263384 185822856 /nfs/dbraw/zinc/82/28/56/185822856.db2.gz WVFIEHIICOKQME-KMHCFJFGSA-N 1 0 273.298 2.889 1 0 CFAFRO Cc1cccc(C)c1C[C@H](NCC[NH3+])OC(C)(C)C ZINC000205471738 397616169 /nfs/dbraw/zinc/61/61/69/397616169.db2.gz VOBQKJQIHCYPHD-OAHLLOKOSA-N 1 0 264.413 2.535 2 0 CFAFRO COc1ccc([C@]2(CC(C)C)CC[NH2+]C2)cc1OC ZINC000001859833 169760848 /nfs/dbraw/zinc/76/08/48/169760848.db2.gz IJPVLZBIZWUIEY-INIZCTEOSA-N 1 0 263.381 2.981 1 0 CFAFRO C[C@H](Oc1ccccc1-c1cccnc1)C1=[NH+]CCN1 ZINC000013585556 170565980 /nfs/dbraw/zinc/56/59/80/170565980.db2.gz AFWQDDUMQAQVSC-LBPRGKRZSA-N 1 0 267.332 2.518 1 0 CFAFRO COc1cccc(C(=O)N(C)[C@H]2CCCC[C@@H]2[NH+](C)C)c1 ZINC000027624012 171524742 /nfs/dbraw/zinc/52/47/42/171524742.db2.gz NBUGICWZAWRVES-HOTGVXAUSA-N 1 0 290.407 2.640 1 0 CFAFRO Cc1ccnc2c(N[C@@H](C)CCC[NH3+])cc3c(c12)OCO3 ZINC000028011553 171544338 /nfs/dbraw/zinc/54/43/38/171544338.db2.gz PXMPGEJDEOMSJW-NSHDSACASA-N 1 0 287.363 2.811 1 0 CFAFRO Cc1nn(C)c2c1C(c1ccccc1)=[NH+]C[C@H]1CCCCN21 ZINC000028099728 171547547 /nfs/dbraw/zinc/54/75/47/171547547.db2.gz GTVRBDXNWBDDGU-OAHLLOKOSA-N 1 0 294.402 2.938 1 0 CFAFRO Cc1nn(C)c2c1C(c1cc(C)cc(C)c1)=[NH+]CCN2 ZINC000028110759 171548344 /nfs/dbraw/zinc/54/83/44/171548344.db2.gz GWEWWQKFCTYOEY-UHFFFAOYSA-N 1 0 268.364 2.608 1 0 CFAFRO Cc1ccc(C(=O)c2ccccc2C[NH+](C)C)c(N)c1 ZINC000028571665 171564700 /nfs/dbraw/zinc/56/47/00/171564700.db2.gz BJJMXMMHXNEXRL-UHFFFAOYSA-N 1 0 268.360 2.870 1 0 CFAFRO COc1cc2c(cc1O)[C@H](Cc1cccc(O)c1)[NH2+]CC2 ZINC000038879480 174158750 /nfs/dbraw/zinc/15/87/50/174158750.db2.gz AWSPRYIWXBTMOT-HNNXBMFYSA-N 1 0 285.343 2.536 1 0 CFAFRO CCOC(=O)c1cccc2[nH]c3c(c21)C[C@@H]([NH+](C)C)CC3 ZINC000039214067 174166332 /nfs/dbraw/zinc/16/63/32/174166332.db2.gz OPZWSXNGFNKQEN-NSHDSACASA-N 1 0 286.375 2.764 1 0 CFAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(C)cc1 ZINC000040379963 174250039 /nfs/dbraw/zinc/25/00/39/174250039.db2.gz ONSNNWXLUHKPDE-MSOLQXFVSA-N 1 0 284.403 2.753 1 0 CFAFRO CCC[NH+](CCC)[C@H]1Cc2cc(O)c(OC)cc2C1 ZINC000040466914 174275739 /nfs/dbraw/zinc/27/57/39/174275739.db2.gz LHVGOCJMWFMGFU-AWEZNQCLSA-N 1 0 263.381 2.990 1 0 CFAFRO COc1cc(/C=C/c2ccc[n+](C)c2)cc(OC)c1OC ZINC000042963713 174927686 /nfs/dbraw/zinc/92/76/86/174927686.db2.gz RLXXHINFHPFSPQ-BQYQJAHWSA-N 1 0 286.351 2.707 1 0 CFAFRO COc1cc2c(cc1OC)[N+](=O)C(c1ccc(C)cc1)C2=O ZINC000045290029 175354120 /nfs/dbraw/zinc/35/41/20/175354120.db2.gz WEUCWOAGXRQHTL-UHFFFAOYSA-N 1 0 297.310 2.840 1 0 CFAFRO CC(C)c1ccc2oc(N3CC[NH+]4CCC3CC4)nc2n1 ZINC000045392943 175375582 /nfs/dbraw/zinc/37/55/82/175375582.db2.gz IGFUQEMXLUQWDZ-UHFFFAOYSA-N 1 0 286.379 2.631 1 0 CFAFRO OC12C[C@H]3CC(C[C@H](C3)C1)[N@@H+]2CCc1cccc(F)c1 ZINC000072104674 176315839 /nfs/dbraw/zinc/31/58/39/176315839.db2.gz PQOYWDUBENTMOM-CBHXASLJSA-N 1 0 275.367 2.951 1 0 CFAFRO COc1ccc(C[N@@H+]2C3C[C@H]4C[C@@H](C3)CC2(O)C4)cc1 ZINC000072106247 176316453 /nfs/dbraw/zinc/31/64/53/176316453.db2.gz BHABHLSQJMRXJM-KWOWKCNFSA-N 1 0 273.376 2.778 1 0 CFAFRO CCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 ZINC000072113600 176318506 /nfs/dbraw/zinc/31/85/06/176318506.db2.gz DHXWPRUGCSWLHY-GOSISDBHSA-N 1 0 298.410 2.615 1 0 CFAFRO Oc1ccc(C[C@H]2CNCC[N@@H+]2CC2CCCCC2)cc1 ZINC000061711177 526344836 /nfs/dbraw/zinc/34/48/36/526344836.db2.gz ODTZNNLUNFYDMG-KRWDZBQOSA-N 1 0 288.435 2.789 3 0 CFAFRO O=C1N(CC[NH+]2CCCCCC2)CCN1c1ccccc1 ZINC000049109731 527037812 /nfs/dbraw/zinc/03/78/12/527037812.db2.gz NBYFBVZSSQUNTB-UHFFFAOYSA-N 1 0 287.407 2.805 1 0 CFAFRO COc1ccc2ccc(C(N)=[NH2+])cc2c1Oc1cnccn1 ZINC000043080243 581095634 /nfs/dbraw/zinc/09/56/34/581095634.db2.gz UYKOZAAITGYRPL-UHFFFAOYSA-N 1 0 294.314 2.715 1 0 CFAFRO CCC(=O)c1c(O)cccc1OCCC[NH+]1CCCC1 ZINC000095558657 185009339 /nfs/dbraw/zinc/00/93/39/185009339.db2.gz OINMETWXJVASAK-UHFFFAOYSA-N 1 0 277.364 2.850 1 0 CFAFRO CC(C)Oc1cncc(C2=C[C@H]3C[NH2+]C[C@@H](C2)C3)c1 ZINC000095579262 185011549 /nfs/dbraw/zinc/01/15/49/185011549.db2.gz LYGZRGMHPFAAMR-QWHCGFSZSA-N 1 0 258.365 2.882 1 0 CFAFRO COc1ccc(O[C@@H](CC(C)C)[C@@H]2CC[NH2+]C2)c(C)n1 ZINC000096929176 185132074 /nfs/dbraw/zinc/13/20/74/185132074.db2.gz SNNRWIBSGBMYRF-HIFRSBDPSA-N 1 0 278.396 2.802 1 0 CFAFRO CC(C)[C@H](CO)[NH2+]CC12CC3CC(CC(C3)C1)C2 ZINC000004155703 169939237 /nfs/dbraw/zinc/93/92/37/169939237.db2.gz YLZPRADKOYEPKV-DQGBIZLVSA-N 1 0 251.414 2.809 1 0 CFAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2ccccc21 ZINC000006000220 170166614 /nfs/dbraw/zinc/16/66/14/170166614.db2.gz UANSQQFYKHHDJM-KRWDZBQOSA-N 1 0 280.371 2.664 1 0 CFAFRO Cn1c(=O)ccc2c1CCC[C@@H]2[NH2+]CCCc1ccccc1 ZINC000013743258 170585929 /nfs/dbraw/zinc/58/59/29/170585929.db2.gz BYOVUVNGBWAVCX-KRWDZBQOSA-N 1 0 296.414 2.985 1 0 CFAFRO C=Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@H]2C(=O)OC)cc1 ZINC000013759280 170589368 /nfs/dbraw/zinc/58/93/68/170589368.db2.gz KHYFCJWXLVZFLY-JJXSEGSLSA-N 1 0 271.360 2.727 1 0 CFAFRO O[C@H](C[NH+]1CCCCCC1)C1=COc2ccccc2O1 ZINC000028087667 171547051 /nfs/dbraw/zinc/54/70/51/171547051.db2.gz MCTRYZVLYBCYQX-CYBMUJFWSA-N 1 0 275.348 2.536 1 0 CFAFRO CCCc1cc(OC)c(C[C@H]([NH3+])CC)cc1OC ZINC000029392308 171596410 /nfs/dbraw/zinc/59/64/10/171596410.db2.gz JQUVOKBZTCXBPH-CYBMUJFWSA-N 1 0 251.370 2.936 1 0 CFAFRO COc1cc2c(cc1Br)[C@H](C)[C@@H]1C[NH2+]C[C@H]21 ZINC000036270531 172565062 /nfs/dbraw/zinc/56/50/62/172565062.db2.gz FSZFLFCDNDLXGV-BKDNQFJXSA-N 1 0 282.181 2.878 1 0 CFAFRO Cc1cc(Cl)cc(C)c1NC(=O)[C@H]([NH3+])C(C)C ZINC000040584688 174345561 /nfs/dbraw/zinc/34/55/61/174345561.db2.gz OAKGNSAYGOTIJG-LLVKDONJSA-N 1 0 254.761 2.879 1 0 CFAFRO Cc1ccc(C(=O)N[C@@H]2CCC[C@H]3C[N@H+](C)CC[C@@H]32)cc1 ZINC000040655854 174365471 /nfs/dbraw/zinc/36/54/71/174365471.db2.gz XSTDZAMTGIEXQR-YESZJQIVSA-N 1 0 286.419 2.845 1 0 CFAFRO c1cc2c(OC3CC[NH2+]CC3)nc3ccsc3n2c1 ZINC000040896414 174429504 /nfs/dbraw/zinc/42/95/04/174429504.db2.gz ZRAVFFAFFLWURE-UHFFFAOYSA-N 1 0 273.361 2.680 1 0 CFAFRO c1ccc(O[C@H](C2=[NH+]CCN2)c2ccccc2)cc1 ZINC000040972332 174443470 /nfs/dbraw/zinc/44/34/70/174443470.db2.gz OABROWXKGQFLDH-HNNXBMFYSA-N 1 0 252.317 2.808 1 0 CFAFRO Fc1ccccc1O[C@@H](c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000040975854 174443741 /nfs/dbraw/zinc/44/37/41/174443741.db2.gz AEAWXYVKJBWNDY-IRXDYDNUSA-N 1 0 287.334 2.934 1 0 CFAFRO CC(=O)N(Cc1ccc2ccccc2c1)C1CC[NH2+]CC1 ZINC000045254619 175336795 /nfs/dbraw/zinc/33/67/95/175336795.db2.gz RQQIFQXOKVSJMS-UHFFFAOYSA-N 1 0 282.387 2.940 1 0 CFAFRO C[N@@H+]1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1 ZINC000045285717 175353639 /nfs/dbraw/zinc/35/36/39/175353639.db2.gz MMWJAJXGSUFPKC-PJODQICGSA-N 1 0 259.349 2.527 1 0 CFAFRO C=COCCC[NH2+]Cc1coc(-c2ccccc2)n1 ZINC000072185481 176335796 /nfs/dbraw/zinc/33/57/96/176335796.db2.gz MCWQZQCTJZMKJP-UHFFFAOYSA-N 1 0 258.321 2.981 1 0 CFAFRO Clc1ccc(CN2CC[NH+]=C2c2ccccc2)cn1 ZINC000103196897 518194613 /nfs/dbraw/zinc/19/46/13/518194613.db2.gz AVLQTAMRGHJZDQ-UHFFFAOYSA-N 1 0 271.751 2.997 1 0 CFAFRO Cc1nc(C(=O)NC2CC2)cc(-c2ccccc2F)c1C[NH3+] ZINC000066113625 526646705 /nfs/dbraw/zinc/64/67/05/526646705.db2.gz YDWISPCYYGCIHW-UHFFFAOYSA-N 1 0 299.349 2.547 1 0 CFAFRO CC1(C)O[C@@]2(C3CCCC3)CC[C@@H]1[C@@]([NH3+])(CCCO)C2 ZINC000085543349 560071029 /nfs/dbraw/zinc/07/10/29/560071029.db2.gz YLDRAQSIUREUFZ-UAGQMJEPSA-N 1 0 281.440 2.994 1 0 biogenic,in-vitro CFAFRO Cc1ccc(COc2cccc3[nH+]c(N)nc(N)c32)cc1 ZINC000001040838 560180256 /nfs/dbraw/zinc/18/02/56/560180256.db2.gz XITJNLVILSJJHU-UHFFFAOYSA-N 1 0 280.331 2.682 1 0 in-vitro CFAFRO COc1cccc(-c2cccc([C@]3(C)COCC(=[NH2+])N3)c2)c1 ZINC000096906021 185127879 /nfs/dbraw/zinc/12/78/79/185127879.db2.gz UJJUBYHHIWOWQJ-SFHVURJKSA-N 1 0 296.370 2.965 1 0 CFAFRO C=Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1 ZINC000169318327 188657551 /nfs/dbraw/zinc/65/75/51/188657551.db2.gz KHYFCJWXLVZFLY-CAOSSQGBSA-N 1 0 271.360 2.727 1 0 CFAFRO O[C@H]1c2[nH]c3ccccc3c2CC[N@H+]2CCCC[C@@H]12 ZINC000006004830 170167094 /nfs/dbraw/zinc/16/70/94/170167094.db2.gz LOTZCVIDSNBKKE-GOEBONIOSA-N 1 0 256.349 2.612 1 0 CFAFRO CC[NH2+]C[C@@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1 ZINC000006385316 170197178 /nfs/dbraw/zinc/19/71/78/170197178.db2.gz LGHUXEXIXDGTKM-KRWDZBQOSA-N 1 0 295.382 2.898 1 0 CFAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(F)cc1)[N@@H+]2C ZINC000006482443 170204670 /nfs/dbraw/zinc/20/46/70/170204670.db2.gz QUSLQENMLDRCTO-KBXIAJHMSA-N 1 0 277.339 2.565 1 0 CFAFRO CC(C)n1nc(-c2ccc(F)c(O)c2)c2c1ncnc2N ZINC000008581909 170341648 /nfs/dbraw/zinc/34/16/48/170341648.db2.gz CJMMCIXRPVLDBH-UHFFFAOYSA-N 1 0 287.298 2.501 1 0 CFAFRO COC[C@@H]1CC[N@H+](CCCc2nc3cc(F)ccc3[nH]2)C1 ZINC000020211445 171074698 /nfs/dbraw/zinc/07/46/98/171074698.db2.gz REXYOQLSTJQYGA-GFCCVEGCSA-N 1 0 291.370 2.603 1 0 CFAFRO COc1ccccc1C[C@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000036093207 172437022 /nfs/dbraw/zinc/43/70/22/172437022.db2.gz PFTJCYRHNKTTTO-GOSISDBHSA-N 1 0 296.414 2.884 1 0 in-vivo CFAFRO CCCCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142550 174134569 /nfs/dbraw/zinc/13/45/69/174134569.db2.gz KWOWSAHPQNENFF-UHFFFAOYSA-N 1 0 272.396 2.588 1 0 CFAFRO CCCCCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142553 174134663 /nfs/dbraw/zinc/13/46/63/174134663.db2.gz SYXJCESSJGJJQT-UHFFFAOYSA-N 1 0 286.423 2.978 1 0 CFAFRO Cc1cc(CC[C@H]2CC[C@@H](CC[NH3+])O2)ccc1F ZINC000038264419 174138151 /nfs/dbraw/zinc/13/81/51/174138151.db2.gz TUZLHPUVXHTPCQ-KBPBESRZSA-N 1 0 251.345 2.963 1 0 CFAFRO CSC[C@H]1C[C@H]2c3cccc4[nH]nc(c43)C[C@@H]2[N@H+](C)C1 ZINC000040499147 174296294 /nfs/dbraw/zinc/29/62/94/174296294.db2.gz GRJIHXZSQOIHFF-WBIUFABUSA-N 1 0 287.432 2.886 1 0 CFAFRO COc1ccc(C2C(=O)c3ccc(C)cc3[N+]2=O)cc1 ZINC000045254371 175336925 /nfs/dbraw/zinc/33/69/25/175336925.db2.gz JBDZQWPSMFCXKV-UHFFFAOYSA-N 1 0 267.284 2.831 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccc(C(C)=O)cc1)[N+]2=O ZINC000045302556 175354869 /nfs/dbraw/zinc/35/48/69/175354869.db2.gz IEPNROOKKAXLSS-UHFFFAOYSA-N 1 0 295.294 2.725 1 0 CFAFRO C[N@H+](CCC(=O)c1nccs1)Cc1ccccc1 ZINC000045388492 175374254 /nfs/dbraw/zinc/37/42/54/175374254.db2.gz WTFXEQDLJXEOQS-UHFFFAOYSA-N 1 0 260.362 2.848 1 0 CFAFRO Nc1ccc2nc(-c3ccc(C4=[NH+]CCN4)cc3)sc2c1 ZINC000045390063 175374614 /nfs/dbraw/zinc/37/46/14/175374614.db2.gz RJIDCWNRWVOQMR-UHFFFAOYSA-N 1 0 294.383 2.895 1 0 CFAFRO CN1CCC[C@@](c2ccccc2)([NH+]2CCCCC2)C1=O ZINC000071316403 176122030 /nfs/dbraw/zinc/12/20/30/176122030.db2.gz GEOJTCOUSFGWHX-KRWDZBQOSA-N 1 0 272.392 2.620 1 0 CFAFRO [NH3+]CCC(=O)Nc1ccccc1-c1nc2ccccc2o1 ZINC000071318311 176122252 /nfs/dbraw/zinc/12/22/52/176122252.db2.gz AKSQLBRZDHDDDM-UHFFFAOYSA-N 1 0 281.315 2.782 1 0 CFAFRO c1[nH]nc2c1-c1nc(Nc3cc[nH+]cc3)sc1CC2 ZINC000072114365 176318254 /nfs/dbraw/zinc/31/82/54/176318254.db2.gz FWQQWRMZPAVZRS-UHFFFAOYSA-N 1 0 269.333 2.770 1 0 CFAFRO COC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1CCCC[NH2+]1 ZINC000064437808 523937849 /nfs/dbraw/zinc/93/78/49/523937849.db2.gz OQNVWHLLYQJVEV-HUUCEWRRSA-N 1 0 261.365 2.702 1 0 in-vivo CFAFRO CCCCNc1ccc(C(=S)NCC[NH+](C)C)cc1 ZINC000095557084 185009181 /nfs/dbraw/zinc/00/91/81/185009181.db2.gz YSEVDVFIWSMMKE-UHFFFAOYSA-N 1 0 279.453 2.725 1 0 CFAFRO Cc1nn(C)c(NC(=O)Nc2ccccc2)c1[N+]#N ZINC000095575411 185011383 /nfs/dbraw/zinc/01/13/83/185011383.db2.gz MTGZRVNTKYTZGR-UHFFFAOYSA-O 1 0 257.277 2.857 1 0 CFAFRO O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@@H]2CCCC[C@@H]21 ZINC000101183436 375633659 /nfs/dbraw/zinc/63/36/59/375633659.db2.gz PEQPGPBZDAYBSK-OLZOCXBDSA-N 1 0 284.315 2.638 1 0 CFAFRO COc1ccc([C@@H](c2ccccc2)[C@H](O)C[NH+](C)C)cc1 ZINC000039245483 184544998 /nfs/dbraw/zinc/54/49/98/184544998.db2.gz RWNCKDRONMTFQS-QZTJIDSGSA-N 1 0 285.387 2.750 1 0 CFAFRO C[n+]1ccc2c(c1)[nH]c1cc(Br)c(O)cc12 ZINC000003870825 169918185 /nfs/dbraw/zinc/91/81/85/169918185.db2.gz VAXRKCUOOXJMND-UHFFFAOYSA-O 1 0 278.129 2.614 1 0 CFAFRO [NH3+]CCN1C(=O)c2ccccc2[C@@H]1c1ccc(Cl)cc1 ZINC000006002651 170166962 /nfs/dbraw/zinc/16/69/62/170166962.db2.gz VHCPFFZVVQMAEG-HNNXBMFYSA-N 1 0 286.762 2.844 1 0 CFAFRO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000006522748 170209324 /nfs/dbraw/zinc/20/93/24/170209324.db2.gz MMKZDDDDODERSJ-LVQVYYBASA-N 1 0 273.376 2.734 1 0 CFAFRO COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1 ZINC000008581953 170341778 /nfs/dbraw/zinc/34/17/78/170341778.db2.gz KOICAHGTHMWKIZ-UHFFFAOYSA-N 1 0 283.335 2.665 1 0 CFAFRO CSC[C@@H](C)[NH+]1CCC(CCC(=O)NC2CC2)CC1 ZINC000011999294 170466176 /nfs/dbraw/zinc/46/61/76/170466176.db2.gz DSZYJQTZELOLAL-GFCCVEGCSA-N 1 0 284.469 2.509 3 0 CFAFRO [NH3+]C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1 ZINC000013436908 170549645 /nfs/dbraw/zinc/54/96/45/170549645.db2.gz YRZFLXOYFQEHFH-RHSMWYFYSA-N 1 0 266.344 2.801 1 0 CFAFRO O[C@H](COc1ccc2ccccc2c1)[C@@H]1CCCC[NH2+]1 ZINC000026248715 171476224 /nfs/dbraw/zinc/47/62/24/171476224.db2.gz MJYNIIZCJHUPFT-DLBZAZTESA-N 1 0 271.360 2.722 1 0 CFAFRO NNc1[nH+]cnc2c1c1ccccc1n2-c1ccccc1 ZINC000026672873 171495865 /nfs/dbraw/zinc/49/58/65/171495865.db2.gz XJACLVBUCKYFEO-UHFFFAOYSA-N 1 0 275.315 2.859 1 0 CFAFRO [NH2+]=C(NCCc1ccccc1)[C@@H]1COc2ccccc2O1 ZINC000027899692 171537391 /nfs/dbraw/zinc/53/73/91/171537391.db2.gz ZYFBYPGFOKVXFN-INIZCTEOSA-N 1 0 282.343 2.636 1 0 CFAFRO c1cnc2[nH]c(C3CCCCC3)c(C3=[NH+]CCN3)c2c1 ZINC000028871710 171579081 /nfs/dbraw/zinc/57/90/81/171579081.db2.gz VQAFAMXAELOBHW-UHFFFAOYSA-N 1 0 268.364 2.960 1 0 CFAFRO C[NH2+]C[C@H]1CCCC[C@@]1(OC)c1cccc(OC)c1 ZINC000029128831 171587359 /nfs/dbraw/zinc/58/73/59/171587359.db2.gz ZQJYAEVPJBDRFS-GDBMZVCRSA-N 1 0 263.381 2.947 1 0 CFAFRO COc1ccc(F)cc1CC[C@@H]1CC[C@H](CC[NH3+])O1 ZINC000035875087 172423616 /nfs/dbraw/zinc/42/36/16/172423616.db2.gz FOEJRTWJHDIANT-ZIAGYGMSSA-N 1 0 267.344 2.663 1 0 in-vitro CFAFRO Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1C[NH3+] ZINC000040424820 174258867 /nfs/dbraw/zinc/25/88/67/174258867.db2.gz BHTUHPLMWNGSLY-IRXDYDNUSA-N 1 0 269.344 2.973 1 0 CFAFRO CCCC[n+]1cccc2c1CC[C@H]1[C@H]2CCC[C@@H]1O ZINC000040447494 174265005 /nfs/dbraw/zinc/26/50/05/174265005.db2.gz AMVOCAFZNUMROI-QRTARXTBSA-N 1 0 260.401 2.965 1 0 CFAFRO C[C@H]1CC(=O)NN=C1c1ccc(N(C)c2cc[nH+]cc2)cc1 ZINC000040503800 174300486 /nfs/dbraw/zinc/30/04/86/174300486.db2.gz OEKLJQOELHPUMX-LBPRGKRZSA-N 1 0 294.358 2.710 1 0 CFAFRO C[NH2+]CC[C@@H]1CC[C@@H](CCc2cc(F)ccc2OC)O1 ZINC000040901544 174429605 /nfs/dbraw/zinc/42/96/05/174429605.db2.gz NTTIJAHCUAQKMW-CABCVRRESA-N 1 0 281.371 2.924 1 0 in-vitro CFAFRO CSc1ccccc1C(=O)N(C1CCC1)[C@H]1CC[NH2+]C1 ZINC000042920008 174916821 /nfs/dbraw/zinc/91/68/21/174916821.db2.gz VLCYASXBDSCXJI-ZDUSSCGKSA-N 1 0 290.432 2.765 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccccc1)[N+]2=O ZINC000045254173 175336760 /nfs/dbraw/zinc/33/67/60/175336760.db2.gz ZQVBYFDEGOFPGY-UHFFFAOYSA-N 1 0 253.257 2.523 1 0 CFAFRO CCCCCCN1C(=O)CS[C@@H]1C1=CCC[N@H+](C)C1 ZINC000045299269 175354848 /nfs/dbraw/zinc/35/48/48/175354848.db2.gz GMGVHBZHWKUYNH-OAHLLOKOSA-N 1 0 282.453 2.730 1 0 CFAFRO COc1ccc(C[N@H+](C)Cc2ccccc2CNC=O)cc1 ZINC000071341765 176130323 /nfs/dbraw/zinc/13/03/23/176130323.db2.gz RCJZQPVDQHBVLA-UHFFFAOYSA-N 1 0 298.386 2.573 1 0 CFAFRO c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCC[N@H+]3C2CCCC2)c1 ZINC000299843933 333187946 /nfs/dbraw/zinc/18/79/46/333187946.db2.gz ZYJJHYIVOPHMGE-BRWVUGGUSA-N 1 0 288.391 2.635 1 0 CFAFRO C[NH+](C)CCC1=C(Cc2cccnn2)c2ccccc2C1 ZINC000049115360 524050827 /nfs/dbraw/zinc/05/08/27/524050827.db2.gz JYRXHQCPLUTCMM-UHFFFAOYSA-N 1 0 279.387 2.981 1 0 CFAFRO CC[C@@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2[NH2+]1 ZINC000195032250 581093793 /nfs/dbraw/zinc/09/37/93/581093793.db2.gz CBBKASYECJYSCB-BREBYQMCSA-N 1 0 298.308 2.576 1 0 CFAFRO COc1ccc2ccc(C(N)=[NH2+])cc2c1[C@H]1CCOC1 ZINC000026829210 581095725 /nfs/dbraw/zinc/09/57/25/581095725.db2.gz ADSBUUURIYITQD-LBPRGKRZSA-N 1 0 270.332 2.636 1 0 CFAFRO O=C1Nc2ccccc2[C@@]12C[NH2+][C@@H](c1ccccc1)C2 ZINC000095579080 185010905 /nfs/dbraw/zinc/01/09/05/185010905.db2.gz PGXAHOLPACHBCW-NVXWUHKLSA-N 1 0 264.328 2.611 1 0 CFAFRO Cc1cc2[nH]c(C(=O)N[C@H]3CCC[N@@H+](C)CC3)cc2c(C)c1 ZINC000095603572 185015555 /nfs/dbraw/zinc/01/55/55/185015555.db2.gz IRTPPRVHMRJWGE-AWEZNQCLSA-N 1 0 299.418 2.999 1 0 CFAFRO Cc1ccc(C[C@@H]2COc3ccccc3C2)c(N)[nH+]1 ZINC000091964947 180293830 /nfs/dbraw/zinc/29/38/30/180293830.db2.gz HXISAGFDLLLBES-GFCCVEGCSA-N 1 0 254.333 2.766 1 0 CFAFRO COc1cc2ccc(OC)nc2c(N[C@H](C)CCC[NH3+])c1 ZINC000169319984 188657361 /nfs/dbraw/zinc/65/73/61/188657361.db2.gz BGUBADAHPCNBLL-LLVKDONJSA-N 1 0 289.379 2.791 1 0 CFAFRO C[NH+](C)[C@@H](c1ccccc1Cl)C1COCOC1 ZINC000169323649 188658306 /nfs/dbraw/zinc/65/83/06/188658306.db2.gz KCVNXOIURMBZIP-CYBMUJFWSA-N 1 0 255.745 2.563 1 0 CFAFRO CCN(C)C(=O)Oc1ccc2c(c1)NC[C@@H]2CC[NH+](C)C ZINC000169329569 188658898 /nfs/dbraw/zinc/65/88/98/188658898.db2.gz UYYWQSJKMPSFDU-LBPRGKRZSA-N 1 0 291.395 2.598 1 0 CFAFRO C[C@@H](Oc1ccccc1-c1ccccc1O)C1=[NH+]CCN1 ZINC000013585579 170566030 /nfs/dbraw/zinc/56/60/30/170566030.db2.gz ACFBDYFNLOKRTR-GFCCVEGCSA-N 1 0 282.343 2.828 1 0 CFAFRO C[C@H]1CC[C@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000026675514 171495861 /nfs/dbraw/zinc/49/58/61/171495861.db2.gz HFSORQLYAOTILI-OCKWNABVSA-N 1 0 285.387 2.697 1 0 CFAFRO Cc1cc(CC[C@H]2CC[C@H](CC[NH3+])O2)ccc1F ZINC000038264415 174138059 /nfs/dbraw/zinc/13/80/59/174138059.db2.gz TUZLHPUVXHTPCQ-UONOGXRCSA-N 1 0 251.345 2.963 1 0 CFAFRO O=c1[nH]c2cc(Nc3ccccc3)ccc2n1[C@@H]1CC[NH2+]C1 ZINC000040576518 174341753 /nfs/dbraw/zinc/34/17/53/174341753.db2.gz SYKZJCZGPSLNRA-CQSZACIVSA-N 1 0 294.358 2.608 1 0 CFAFRO NC(=[NH2+])NCC=C(c1ccccc1)c1ccccc1 ZINC000045168850 175320193 /nfs/dbraw/zinc/32/01/93/175320193.db2.gz ASTDDSSPFRJZLN-UHFFFAOYSA-N 1 0 251.333 2.601 1 0 CFAFRO COc1cccc2c1C[C@@H]1CC[N@H+](CC3CC3)[C@@H]1C2 ZINC000045253717 175336719 /nfs/dbraw/zinc/33/67/19/175336719.db2.gz ZZPRPPYBWAPLEI-GOEBONIOSA-N 1 0 257.377 2.894 1 0 CFAFRO C[N@@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13 ZINC000045255684 175336958 /nfs/dbraw/zinc/33/69/58/175336958.db2.gz BPBSRBFSNMZXSP-YXJHDRRASA-N 1 0 287.403 2.573 1 0 in-vivo CFAFRO COc1ccc(C2C(=O)c3cc(OC)ccc3[N+]2=O)cc1 ZINC000045289185 175353861 /nfs/dbraw/zinc/35/38/61/175353861.db2.gz XIBSBTHKHLOTJH-UHFFFAOYSA-N 1 0 283.283 2.531 1 0 CFAFRO CCCCCCN1C(=O)CS[C@H]1C1=CCC[N@H+](C)C1 ZINC000045299266 175354816 /nfs/dbraw/zinc/35/48/16/175354816.db2.gz GMGVHBZHWKUYNH-HNNXBMFYSA-N 1 0 282.453 2.730 1 0 CFAFRO C[N@@H+]1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@@H]3C1 ZINC000045319993 175359350 /nfs/dbraw/zinc/35/93/50/175359350.db2.gz MMWJAJXGSUFPKC-WPGHFRTFSA-N 1 0 259.349 2.527 1 0 CFAFRO COC[C@H]1[C@@H]2C[NH2+]C[C@]12c1ccc2ccccc2c1 ZINC000045393118 175375659 /nfs/dbraw/zinc/37/56/59/175375659.db2.gz VNJFIBFHISUZRV-YESZJQIVSA-N 1 0 253.345 2.573 1 0 CFAFRO Cc1noc(C)c1C[NH+]1C[C@H]2CC(F)(F)C[C@@H]2C1 ZINC000299842372 333187886 /nfs/dbraw/zinc/18/78/86/333187886.db2.gz NVSPLQOPIYBMOD-GHMZBOCLSA-N 1 0 256.296 2.769 1 0 CFAFRO Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1 ZINC000064251843 525646284 /nfs/dbraw/zinc/64/62/84/525646284.db2.gz IWNHKJMUXAKLHY-UHFFFAOYSA-O 1 0 266.324 2.553 1 0 CFAFRO COC(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2 ZINC000003956398 536417206 /nfs/dbraw/zinc/41/72/06/536417206.db2.gz JPNHXOCMJZDDFE-UHFFFAOYSA-N 1 0 289.379 2.530 1 0 CFAFRO C[NH2+]C[C@H](O)c1ccc(O)c2c1CCCC(C)(C)C2 ZINC000085510743 560073922 /nfs/dbraw/zinc/07/39/22/560073922.db2.gz CDLAQDQIKXFCDF-HNNXBMFYSA-N 1 0 263.381 2.550 1 0 biogenic,in-vitro CFAFRO CC[NH+](CC)CCCCNc1nc(C)c(OC)c(C)n1 ZINC000095577451 185011584 /nfs/dbraw/zinc/01/15/84/185011584.db2.gz KEGJFTHUNLQGTA-UHFFFAOYSA-N 1 0 280.416 2.636 1 0 CFAFRO Nc1nccc(-n2cc(-c3ccoc3)c3c[nH+]ccc32)n1 ZINC000095603603 185015114 /nfs/dbraw/zinc/01/51/14/185015114.db2.gz HQXQQINRSRUUEJ-UHFFFAOYSA-N 1 0 277.287 2.658 1 0 CFAFRO COc1cc2c(cc1OC)[C@@H](CCCCCO)[N@H+](C)CC2 ZINC000096923152 185131190 /nfs/dbraw/zinc/13/11/90/185131190.db2.gz HCMBPTBBRPSSEL-OAHLLOKOSA-N 1 0 293.407 2.786 1 0 CFAFRO [NH3+]CCCCCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000096928011 185132410 /nfs/dbraw/zinc/13/24/10/185132410.db2.gz DGCAXQXPUJNDSY-UHFFFAOYSA-N 1 0 296.370 2.955 1 0 CFAFRO C[NH+](C)CCN(Cc1ccc(Cl)cc1)c1ncccn1 ZINC000060261192 373690184 /nfs/dbraw/zinc/69/01/84/373690184.db2.gz PALIVARNCODQMJ-UHFFFAOYSA-N 1 0 290.798 2.698 1 0 CFAFRO O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@H]2CCCC[C@@H]21 ZINC000101183427 375633869 /nfs/dbraw/zinc/63/38/69/375633869.db2.gz PEQPGPBZDAYBSK-STQMWFEESA-N 1 0 284.315 2.638 1 0 CFAFRO COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1 ZINC000006484346 170204734 /nfs/dbraw/zinc/20/47/34/170204734.db2.gz XIEZJSPLHXEHSK-INIZCTEOSA-N 1 0 299.370 2.839 1 0 CFAFRO c1cc(-c2ccccc2OCC2=[NH+]CCN2)cs1 ZINC000013437835 170550109 /nfs/dbraw/zinc/55/01/09/170550109.db2.gz IVWFVGKPGDSCOS-UHFFFAOYSA-N 1 0 258.346 2.796 1 0 CFAFRO CC(C)Sc1ccc2c(c1)[C@H](O)[C@H]([NH3+])CCC2 ZINC000026649819 171494418 /nfs/dbraw/zinc/49/44/18/171494418.db2.gz LEXUCCXFMRYCES-KGLIPLIRSA-N 1 0 251.395 2.884 1 0 CFAFRO FC(F)(F)c1ccc2c(c1)C[C@@]1(C[NH+]=CN1)CC2 ZINC000027329784 171513766 /nfs/dbraw/zinc/51/37/66/171513766.db2.gz LFCQTNNCIIEJOC-GFCCVEGCSA-N 1 0 254.255 2.564 1 0 CFAFRO C[C@@H]([NH3+])Cc1ccc(OC(=O)c2ccccc2)cc1 ZINC000027865417 171534639 /nfs/dbraw/zinc/53/46/39/171534639.db2.gz OXMWBOHHPNEKHR-GFCCVEGCSA-N 1 0 255.317 2.796 1 0 CFAFRO [NH3+]CCCn1c2ccccc2c2c1[C@H]1CCCCN1CC2=O ZINC000029217225 171589791 /nfs/dbraw/zinc/58/97/91/171589791.db2.gz NSSCUFMOMIKWCY-OAHLLOKOSA-N 1 0 297.402 2.713 1 0 CFAFRO CCCC1=CCCC=C1OC[C@@H](O)C[NH2+]C(C)C ZINC000029394801 171596811 /nfs/dbraw/zinc/59/68/11/171596811.db2.gz YOJZHLYRNCMSJI-AWEZNQCLSA-N 1 0 253.386 2.766 1 0 CFAFRO C(\c1ccc(C2OCCO2)cc1)=C1/C[NH+]2CCC1CC2 ZINC000040404068 174253807 /nfs/dbraw/zinc/25/38/07/174253807.db2.gz XVNXKIXYFBYGNP-WJDWOHSUSA-N 1 0 271.360 2.841 1 0 CFAFRO C[C@H]1CC[C@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H]1[C@@]42CC[N@@H+]3C ZINC000040460531 174269955 /nfs/dbraw/zinc/26/99/55/174269955.db2.gz HFSORQLYAOTILI-OXRKTLIDSA-N 1 0 285.387 2.697 1 0 CFAFRO CC(C)CNC(=O)[C@H]1Cc2c3ccccc3sc2C[NH2+]1 ZINC000040479717 174284154 /nfs/dbraw/zinc/28/41/54/174284154.db2.gz QUKBXQWXXNEWMR-CYBMUJFWSA-N 1 0 288.416 2.688 1 0 CFAFRO CSC[C@@H]1C[C@H]2c3cccc4[nH]nc(c43)C[C@@H]2[N@H+](C)C1 ZINC000040499146 174296179 /nfs/dbraw/zinc/29/61/79/174296179.db2.gz GRJIHXZSQOIHFF-GMXABZIVSA-N 1 0 287.432 2.886 1 0 CFAFRO C[NH2+]C[C@@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040860555 174425453 /nfs/dbraw/zinc/42/54/53/174425453.db2.gz YIEXSVBTWQZEGZ-ROUUACIJSA-N 1 0 283.371 2.622 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccc(OC)cc1C)[N+]2=O ZINC000045261703 175337300 /nfs/dbraw/zinc/33/73/00/175337300.db2.gz AVQXNBOSNNWRBA-UHFFFAOYSA-N 1 0 297.310 2.840 1 0 CFAFRO C[N@H+](CCC(=O)c1ccccn1)Cc1ccccc1 ZINC000045367198 175362970 /nfs/dbraw/zinc/36/29/70/175362970.db2.gz HYNNTZYWKSJTNS-UHFFFAOYSA-N 1 0 254.333 2.786 1 0 CFAFRO CC[N@H+](C)[C@@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045368328 175363169 /nfs/dbraw/zinc/36/31/69/175363169.db2.gz KAFIPYYSYKUDKA-OAHLLOKOSA-N 1 0 282.391 2.674 1 0 CFAFRO COc1cccc(-c2cncc(C[NH2+]C3CC3)n2)c1F ZINC000071340845 176130539 /nfs/dbraw/zinc/13/05/39/176130539.db2.gz WHCICWBHRUWEDA-UHFFFAOYSA-N 1 0 273.311 2.543 1 0 CFAFRO OC12C[C@H]3CC(C[C@H](C3)C1)[N@@H+]2Cc1cccc(F)c1 ZINC000072105442 176316583 /nfs/dbraw/zinc/31/65/83/176316583.db2.gz HWJPNIWBTALDDO-YPXDRJKUSA-N 1 0 261.340 2.909 1 0 CFAFRO CCSC(SCC)=C(c1ccccn1)[C@H]([NH3+])O ZINC000086862427 521695596 /nfs/dbraw/zinc/69/55/96/521695596.db2.gz IYIUKBASVQVBPC-LLVKDONJSA-N 1 0 270.423 2.534 2 0 CFAFRO [NH3+][C@@H]1CCN(c2ncnc3c4cc(Cl)ccc4oc32)C1 ZINC000049069496 527364611 /nfs/dbraw/zinc/36/46/11/527364611.db2.gz AWMDLMLCVFXVMN-SECBINFHSA-N 1 0 288.738 2.567 1 0 CFAFRO C=CCc1cccc(C=O)c1OCC[NH+](CC)CC ZINC000002009024 560185605 /nfs/dbraw/zinc/18/56/05/560185605.db2.gz VZEZONWRBFJJMZ-UHFFFAOYSA-N 1 0 261.365 2.948 1 0 in-vitro CFAFRO CC(=O)O[C@@H]1[C@H](C)C[N@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]21 ZINC000015219704 571736619 /nfs/dbraw/zinc/73/66/19/571736619.db2.gz GJSSYQDXZLZOLR-QHJOQYTLSA-N 1 0 298.386 2.689 1 0 endogenous,in-man CFAFRO CC(C)([NH3+])CNc1nc(-c2cccnc2)cc2cnccc21 ZINC000095561567 185009241 /nfs/dbraw/zinc/00/92/41/185009241.db2.gz LVTMCZDGGRXWOX-UHFFFAOYSA-N 1 0 293.374 2.841 1 0 CFAFRO FC(F)C[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000095564740 185010205 /nfs/dbraw/zinc/01/02/05/185010205.db2.gz FDYKMNCWHGRGGQ-CDMKHQONSA-N 1 0 268.307 2.581 1 0 CFAFRO C=C1[NH2+]C(=C)C(C(=O)OCCSC)[C@@H](C)C1C(=O)OC ZINC000100038146 185702252 /nfs/dbraw/zinc/70/22/52/185702252.db2.gz VITGEYPWEUOGJP-WBGQNJONSA-N 1 0 299.392 2.693 1 0 CFAFRO C[NH2+][C@H](Cc1ccc2c(c1)OCO2)c1cccc(OC)c1 ZINC000169326687 188658704 /nfs/dbraw/zinc/65/87/04/188658704.db2.gz BFEKZBGWDKFRDW-OAHLLOKOSA-N 1 0 285.343 2.927 1 0 CFAFRO CCC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C(C)C)C1 ZINC000006380285 170196453 /nfs/dbraw/zinc/19/64/53/170196453.db2.gz DDHADWPWKRLLAW-CQSZACIVSA-N 1 0 273.380 2.752 1 0 CFAFRO C/C=C(\C)C(=O)N[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000012594801 170499823 /nfs/dbraw/zinc/49/98/23/170499823.db2.gz ZTUZTCHCKNXTLI-NYXJMVDZSA-N 1 0 286.419 2.776 1 0 CFAFRO [NH3+]C[C@@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000026181826 171474823 /nfs/dbraw/zinc/47/48/23/171474823.db2.gz XFTDTTXHSWXATQ-GOSISDBHSA-N 1 0 294.354 2.806 1 0 CFAFRO COc1ccc2ccc(C(N)=[NH2+])cc2c1-c1cn[nH]c1 ZINC000026824777 171500586 /nfs/dbraw/zinc/50/05/86/171500586.db2.gz FUHODHYFYDOTQV-UHFFFAOYSA-N 1 0 266.304 2.523 1 0 CFAFRO [NH3+]CCCn1c2ccccc2c2c1[C@@H]1CCCCN1CC2=O ZINC000029217220 171590231 /nfs/dbraw/zinc/59/02/31/171590231.db2.gz NSSCUFMOMIKWCY-HNNXBMFYSA-N 1 0 297.402 2.713 1 0 CFAFRO CCCC[n+]1cccc2c1CC[C@@H]1CC[C@@H](O)C[C@@H]21 ZINC000040663013 174365817 /nfs/dbraw/zinc/36/58/17/174365817.db2.gz FVGWACKJRIODEP-SQWLQELKSA-N 1 0 260.401 2.965 1 0 CFAFRO C[C@H]1C(=O)C[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@H]3[C@@H]1C ZINC000040670222 174368623 /nfs/dbraw/zinc/36/86/23/174368623.db2.gz UXGGGGCNEATCRR-UFGNHEQISA-N 1 0 299.414 2.751 1 0 CFAFRO OC12C[C@H]3CC(C[C@H](C3)C1)[N@@H+]2CCc1ccc(F)cc1 ZINC000072142549 176323242 /nfs/dbraw/zinc/32/32/42/176323242.db2.gz GPUFACMHGXJOBZ-CBHXASLJSA-N 1 0 275.367 2.951 1 0 CFAFRO Cc1cccc(C(=O)N2C[C@@H]3CC[N@@H+](C(C)C)C[C@H]3C2)c1 ZINC000299842215 333187698 /nfs/dbraw/zinc/18/76/98/333187698.db2.gz LVOVHOLAPXJRCF-IRXDYDNUSA-N 1 0 286.419 2.797 1 0 CFAFRO Cc1ccccc1-c1nn(O)cc1C1CC[NH2+]CC1 ZINC000049110256 525013157 /nfs/dbraw/zinc/01/31/57/525013157.db2.gz VBHGLAXPLKBHPW-UHFFFAOYSA-N 1 0 257.337 2.563 1 0 CFAFRO O=C1N(C[C@@H]2CCCC[NH2+]2)CCN1c1cccc(Cl)c1 ZINC000049054316 527037853 /nfs/dbraw/zinc/03/78/53/527037853.db2.gz HVSRNYNPOUFDNJ-ZDUSSCGKSA-N 1 0 293.798 2.724 1 0 CFAFRO COc1ccc2c(c1)[C@H]1C[C@@H](OC)C=C3CC[N@H+](CC2)[C@H]31 ZINC000085491062 560075305 /nfs/dbraw/zinc/07/53/05/560075305.db2.gz UYXQAPQPXZLQHR-CGTJXYLNSA-N 1 0 285.387 2.754 1 0 biogenic,in-vitro CFAFRO CC[C@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2[NH2+]1 ZINC000195032263 581093769 /nfs/dbraw/zinc/09/37/69/581093769.db2.gz CBBKASYECJYSCB-CWSCBRNRSA-N 1 0 298.308 2.576 1 0 CFAFRO NC(=[NH2+])Nc1ncc(Cl)cc1OCc1ccccc1 ZINC000013436555 581097194 /nfs/dbraw/zinc/09/71/94/581097194.db2.gz QFMQBESVMHZLLJ-UHFFFAOYSA-N 1 0 276.727 2.619 1 0 CFAFRO C[N@H+](CCOc1ccc(O)cc1)Cc1ccccc1 ZINC000096909383 185128056 /nfs/dbraw/zinc/12/80/56/185128056.db2.gz UGKCHVCKCJODAD-UHFFFAOYSA-N 1 0 257.333 2.903 1 0 CFAFRO C[C@@H]([NH3+])C1CCC(C(=O)Nc2ccnc3[nH]ccc32)CC1 ZINC000000005718 169505197 /nfs/dbraw/zinc/50/51/97/169505197.db2.gz DWTNLZZEPSCAIH-VOMCLLRMSA-N 1 0 286.379 2.655 1 0 CFAFRO C[C@H]1C[N@H+](C)C[C@@H]2Cc3c(ccc4ccccc43)O[C@@]12O ZINC000011616847 170428198 /nfs/dbraw/zinc/42/81/98/170428198.db2.gz RQYOELZDSAMKIU-YEWDVWPNSA-N 1 0 283.371 2.661 1 0 in-man CFAFRO C=Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1 ZINC000027322583 171513227 /nfs/dbraw/zinc/51/32/27/171513227.db2.gz KHYFCJWXLVZFLY-ZJIFWQFVSA-N 1 0 271.360 2.727 1 0 CFAFRO CCCOc1cc(OC)c(C[C@H]([NH3+])CC)cc1OC ZINC000029390093 171596606 /nfs/dbraw/zinc/59/66/06/171596606.db2.gz NMDBQRGHZUWCJF-GFCCVEGCSA-N 1 0 267.369 2.772 1 0 CFAFRO Oc1ccc2c(c1)CC[NH2+]CCc1ccccc1C2 ZINC000040393797 174252970 /nfs/dbraw/zinc/25/29/70/174252970.db2.gz UVIMYNCSQBPMNG-UHFFFAOYSA-N 1 0 253.345 2.671 1 0 CFAFRO O=CN(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040980677 174445320 /nfs/dbraw/zinc/44/53/20/174445320.db2.gz HYXUARRYTJMRKQ-KRWDZBQOSA-N 1 0 280.371 2.674 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccc(OC)c(C)c1)[N+]2=O ZINC000045259901 175337281 /nfs/dbraw/zinc/33/72/81/175337281.db2.gz WCKUTCQDOFCJIV-UHFFFAOYSA-N 1 0 297.310 2.840 1 0 CFAFRO CCCC[N@@H+]1CCN2CCc3ccc(F)cc3[C@@H]2C1 ZINC000045336547 175360856 /nfs/dbraw/zinc/36/08/56/175360856.db2.gz LAMZGXFMXSMWDN-INIZCTEOSA-N 1 0 262.372 2.841 1 0 CFAFRO [NH3+][C@H]1CCc2c(cccc2-c2ccccc2)CC1=O ZINC000072106013 176316279 /nfs/dbraw/zinc/31/62/79/176316279.db2.gz VDFKLQORIBTOTN-INIZCTEOSA-N 1 0 251.329 2.739 1 0 CFAFRO C[NH+](C)CC[C@@H](c1ccc2cc(F)ccc2c1)n1ncnn1 ZINC000058590896 521811678 /nfs/dbraw/zinc/81/16/78/521811678.db2.gz IYTKIEQZFQYQAC-INIZCTEOSA-N 1 0 299.353 2.507 1 0 CFAFRO COc1cc2c(cc1O)CC[N@H+]1CC=C3C=C(OC)CC[C@]321 ZINC000070454460 560048298 /nfs/dbraw/zinc/04/82/98/560048298.db2.gz PJICDYOFVGIZSM-SFHVURJKSA-N 1 0 299.370 2.718 1 0 biogenic,in-vitro CFAFRO C[N@@H+]1C(C)(C)C=C(c2nc3c(cccc3C(N)=O)[nH]2)C1(C)C ZINC000036374762 581098778 /nfs/dbraw/zinc/09/87/78/581098778.db2.gz SHKQHTCGOMUFMJ-UHFFFAOYSA-N 1 0 298.390 2.548 1 0 CFAFRO CC(C)(C)c1cc(NC(=O)CCC[NH+]2CCCCC2)n[nH]1 ZINC000095573436 185010308 /nfs/dbraw/zinc/01/03/08/185010308.db2.gz OGPREQIZGSIMHW-UHFFFAOYSA-N 1 0 292.427 2.912 1 0 CFAFRO CC(=O)Nc1cccc(CCc2ccc(NC(N)=[NH2+])cc2)c1 ZINC000095581489 185011342 /nfs/dbraw/zinc/01/13/42/185011342.db2.gz ZKKRHABLDRCQBK-UHFFFAOYSA-N 1 0 296.374 2.736 1 0 CFAFRO CC[NH+](CC)CCOc1cc2oc(=O)ccc2cc1OC ZINC000095587105 185012193 /nfs/dbraw/zinc/01/21/93/185012193.db2.gz PITZTJMRXGGMPN-UHFFFAOYSA-N 1 0 291.347 2.522 1 0 CFAFRO CCOC(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH+]1CCCC1 ZINC000002021361 169768087 /nfs/dbraw/zinc/76/80/87/169768087.db2.gz OLGUEQZPXJUZPQ-DOTOQJQBSA-N 1 0 273.376 2.603 1 0 CFAFRO C[NH+](C)Cc1ccccc1-c1cncnc1NC1CC1 ZINC000004268350 169951168 /nfs/dbraw/zinc/95/11/68/169951168.db2.gz OHLMTHVQGWHYTF-UHFFFAOYSA-N 1 0 268.364 2.780 1 0 CFAFRO [NH3+][C@H]1C2(CCCCCC2)NC(=O)C12CCCCCC2 ZINC000005566820 170114071 /nfs/dbraw/zinc/11/40/71/170114071.db2.gz VYDUQVXUWUXMJK-CYBMUJFWSA-N 1 0 264.413 2.877 1 0 CFAFRO CCC[C@H]1C[N@H+](CCC)Cc2cccc3[nH]c(=O)n1c32 ZINC000006381353 170196588 /nfs/dbraw/zinc/19/65/88/170196588.db2.gz LQZVBCHQMYTFEX-ZDUSSCGKSA-N 1 0 273.380 2.896 1 0 CFAFRO [NH3+]CCc1c[nH]c(-c2ccccc2C(F)(F)F)n1 ZINC000013741029 170585197 /nfs/dbraw/zinc/58/51/97/170585197.db2.gz ZZOWDSIYNRKFTR-UHFFFAOYSA-N 1 0 255.243 2.597 1 0 CFAFRO C[C@H]1C[C@@H](OC[C@@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1 ZINC000022215728 171375286 /nfs/dbraw/zinc/37/52/86/171375286.db2.gz SYMRXAKJCMBHJY-MELADBBJSA-N 1 0 271.445 2.967 1 0 CFAFRO COc1cc(N)c(Cl)cc1C(=O)CCC1CC[NH2+]CC1 ZINC000026501994 171488671 /nfs/dbraw/zinc/48/86/71/171488671.db2.gz BHUVUNZKZDLBRF-UHFFFAOYSA-N 1 0 296.798 2.893 1 0 CFAFRO CCc1sc2ncc(Cl)cc2c1C1=[NH+]CCN1 ZINC000028871833 171578864 /nfs/dbraw/zinc/57/88/64/171578864.db2.gz ILVZUVUEHFZBOS-UHFFFAOYSA-N 1 0 265.769 2.862 1 0 CFAFRO Cc1ccc2c(c1)[C@@H]([NH+]1CCCC1)[C@H](O)C(C)(C)O2 ZINC000029347253 171595137 /nfs/dbraw/zinc/59/51/37/171595137.db2.gz PGBHRMURCXXYEO-CABCVRRESA-N 1 0 261.365 2.664 1 0 CFAFRO C[NH+](C)[C@H](c1ccc(Cl)cc1)C1COCOC1 ZINC000039215591 174166173 /nfs/dbraw/zinc/16/61/73/174166173.db2.gz VXEPPUIMWUMTBF-CYBMUJFWSA-N 1 0 255.745 2.563 1 0 CFAFRO C[C@@H]([NH3+])CCCCNc1cc(O)cc2cccnc21 ZINC000040414128 174255002 /nfs/dbraw/zinc/25/50/02/174255002.db2.gz SPPDUFUXVAOVQC-LLVKDONJSA-N 1 0 259.353 2.870 1 0 CFAFRO c1ccc2c(c1)[nH]nc2-c1cccc(NC2CC[NH2+]CC2)n1 ZINC000040429114 174258730 /nfs/dbraw/zinc/25/87/30/174258730.db2.gz JIVKWFIJGHPRQL-UHFFFAOYSA-N 1 0 293.374 2.789 1 0 CFAFRO CCC[NH+](CCC)[C@@H]1Cc2cc(O)c(OC)cc2C1 ZINC000040466913 174275406 /nfs/dbraw/zinc/27/54/06/174275406.db2.gz LHVGOCJMWFMGFU-CQSZACIVSA-N 1 0 263.381 2.990 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccc(N(C)C)cc1)[N+]2=O ZINC000045259389 175337176 /nfs/dbraw/zinc/33/71/76/175337176.db2.gz JQAUFPPUDCBLRA-UHFFFAOYSA-N 1 0 296.326 2.589 1 0 CFAFRO NC(=[NH2+])c1ccc2nc(-c3ccc(N)cc3)sc2c1 ZINC000045365323 175362365 /nfs/dbraw/zinc/36/23/65/175362365.db2.gz FLWIPEHRIQCVKO-UHFFFAOYSA-N 1 0 268.345 2.830 1 0 CFAFRO CCSC(SCC)=C(c1ccccn1)[C@@H]([NH3+])O ZINC000086862426 521695435 /nfs/dbraw/zinc/69/54/35/521695435.db2.gz IYIUKBASVQVBPC-NSHDSACASA-N 1 0 270.423 2.534 2 0 CFAFRO [NH3+]CCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 ZINC000049114163 527195162 /nfs/dbraw/zinc/19/51/62/527195162.db2.gz FVMIAPQLQLJTFD-UHFFFAOYSA-N 1 0 296.370 2.996 1 0 CFAFRO COc1c(O)c2c3c(c1OC)CC[NH2+][C@@H]3Cc1ccccc1-2 ZINC000014775234 560099365 /nfs/dbraw/zinc/09/93/65/560099365.db2.gz XLXSXOHBVGWKMT-CYBMUJFWSA-N 1 0 297.354 2.819 1 0 biogenic,in-vivo CFAFRO CC[C@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2[NH2+]1 ZINC000101113933 581093884 /nfs/dbraw/zinc/09/38/84/581093884.db2.gz CBBKASYECJYSCB-OUJBWJOFSA-N 1 0 298.308 2.576 1 0 CFAFRO CCC(=O)c1c(O)cccc1OCC[NH+](CC)CC ZINC000095558205 185008896 /nfs/dbraw/zinc/00/88/96/185008896.db2.gz SBKDMUAJAQVKTP-UHFFFAOYSA-N 1 0 265.353 2.706 1 0 CFAFRO COc1cc2ncnc(Nc3cc[nH+]cc3)c2cc1OC ZINC000095589344 185014716 /nfs/dbraw/zinc/01/47/16/185014716.db2.gz HJBJRPSIVVAUEY-UHFFFAOYSA-N 1 0 282.303 2.786 1 0 CFAFRO COc1cc2ccc(OC)nc2c(N[C@@H](C)CCC[NH3+])c1 ZINC000169319983 188657294 /nfs/dbraw/zinc/65/72/94/188657294.db2.gz BGUBADAHPCNBLL-NSHDSACASA-N 1 0 289.379 2.791 1 0 CFAFRO O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@@H]2CCCC[C@H]21 ZINC000101183430 375633844 /nfs/dbraw/zinc/63/38/44/375633844.db2.gz PEQPGPBZDAYBSK-CHWSQXEVSA-N 1 0 284.315 2.638 1 0 CFAFRO CC[NH2+]C[C@](O)(Cn1c2ccccc2c2ccccc21)OC ZINC000205425964 382773585 /nfs/dbraw/zinc/77/35/85/382773585.db2.gz YSPZCVRDCQBWCV-GOSISDBHSA-N 1 0 298.386 2.739 2 0 CFAFRO NNc1cc(Cl)nc(SCc2ccccc2)[nH+]1 ZINC000006580423 170215153 /nfs/dbraw/zinc/21/51/53/170215153.db2.gz PTACZYKVFNDEHZ-UHFFFAOYSA-N 1 0 266.757 2.708 1 0 CFAFRO CC[C@@]1(c2ccccc2)OC[C@H]([C@H]2CCCC[NH2+]2)O1 ZINC000026376041 171480460 /nfs/dbraw/zinc/48/04/60/171480460.db2.gz INOYCBNLWYEPSB-BZUAXINKSA-N 1 0 261.365 2.807 1 0 CFAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000026497804 171488481 /nfs/dbraw/zinc/48/84/81/171488481.db2.gz MMKZDDDDODERSJ-UGUYLWEFSA-N 1 0 273.376 2.734 1 0 CFAFRO C[NH+](C)CCCN1c2ccccc2C(=O)Nc2cccnc21 ZINC000028771655 171574531 /nfs/dbraw/zinc/57/45/31/171574531.db2.gz RBNXMPWKJNXZHV-UHFFFAOYSA-N 1 0 296.374 2.737 1 0 CFAFRO [NH3+]C[C@H]1CC[C@H](CCc2c(F)c(F)c(F)c(F)c2F)O1 ZINC000034639700 171846771 /nfs/dbraw/zinc/84/67/71/171846771.db2.gz IBMMANZZPBFJNC-RNFRBKRXSA-N 1 0 295.251 2.821 1 0 CFAFRO COC(=O)C[C@@H]1C[C@H](C)CC(C2=CCC[N@@H+]3CCC[C@@H]23)=N1 ZINC000035050026 171952729 /nfs/dbraw/zinc/95/27/29/171952729.db2.gz FOKUWLHFPJKDKM-XEZPLFJOSA-N 1 0 290.407 2.584 1 0 CFAFRO CC1(C)CN2C(=O)c3c(cccc3C(F)(F)F)[C@@H]2C[NH2+]1 ZINC000035271292 172092896 /nfs/dbraw/zinc/09/28/96/172092896.db2.gz GMURJUIWIJZOLD-JTQLQIEISA-N 1 0 284.281 2.584 1 0 CFAFRO CC(C)C1OCC([C@H](c2ccccc2)[NH+](C)C)CO1 ZINC000039215626 174166446 /nfs/dbraw/zinc/16/64/46/174166446.db2.gz AFYCNPUKSYWCLY-PCKAHOCUSA-N 1 0 263.381 2.934 1 0 CFAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(SC)cc1)[NH2+]2 ZINC000045286513 175353684 /nfs/dbraw/zinc/35/36/84/175353684.db2.gz YDNOASAJYGOBQG-MYPMTAMASA-N 1 0 291.416 2.806 1 0 CFAFRO Clc1ccc2oc(N3CC[NH+]4CCC3CC4)nc2c1 ZINC000045391380 175374999 /nfs/dbraw/zinc/37/49/99/175374999.db2.gz DYSMQUAVJOMJKD-UHFFFAOYSA-N 1 0 277.755 2.766 1 0 CFAFRO Cc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1 ZINC000071332371 176125727 /nfs/dbraw/zinc/12/57/27/176125727.db2.gz SKKKHELWSGBCNF-UHFFFAOYSA-N 1 0 253.369 2.931 1 0 CFAFRO NC(=O)c1c[nH+]c(NC2CCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125835 176320402 /nfs/dbraw/zinc/32/04/02/176320402.db2.gz PFWJELRTDOUPFN-UHFFFAOYSA-N 1 0 298.321 2.919 1 0 CFAFRO COC[C@H]1CCC[N@@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072180320 176334466 /nfs/dbraw/zinc/33/44/66/176334466.db2.gz MELAEOUHPBCQMI-CQSZACIVSA-N 1 0 288.347 2.658 1 0 CFAFRO c1ccc(N2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000000181886 275067646 /nfs/dbraw/zinc/06/76/46/275067646.db2.gz MVECBLIDFXQFDF-ZMSDIMECSA-N 1 0 256.393 2.997 1 0 CFAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(OC(=O)CCc1ccccc1)C2 ZINC000002020456 560185796 /nfs/dbraw/zinc/18/57/96/560185796.db2.gz DKIGFMGFYCZXBZ-XYPWUTKMSA-N 1 0 273.376 2.788 1 0 in-vitro CFAFRO c1[nH]nc2cccc(OCC[NH2+]Cc3ccccc3)c12 ZINC000003917152 581092218 /nfs/dbraw/zinc/09/22/18/581092218.db2.gz WYGBVOBBNUHWLX-UHFFFAOYSA-N 1 0 267.332 2.732 1 0 in-vivo CFAFRO CC[C@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2[NH2+]1 ZINC000195032240 581093879 /nfs/dbraw/zinc/09/38/79/581093879.db2.gz CBBKASYECJYSCB-KWBADKCTSA-N 1 0 298.308 2.576 1 0 CFAFRO Cn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccccc1 ZINC000003778590 626529707 /nfs/dbraw/zinc/52/97/07/626529707.db2.gz UUEOIKHPDJSEIS-MRXNPFEDSA-N 1 0 282.387 2.595 1 0 CFAFRO Oc1ccc(CC[N@@H+]2CCc3cc(O)ccc3C2)cc1 ZINC000095553767 185008514 /nfs/dbraw/zinc/00/85/14/185008514.db2.gz PBQKQGNURXANPO-UHFFFAOYSA-N 1 0 269.344 2.699 1 0 CFAFRO COc1ccnc(CNc2ccc3[nH]c(C)[nH+]c3c2)c1OC ZINC000095590395 185014358 /nfs/dbraw/zinc/01/43/58/185014358.db2.gz LSJGSNYAOKOXDC-UHFFFAOYSA-N 1 0 298.346 2.896 1 0 CFAFRO COc1ccc(C[C@@H]2[NH2+]CCc3c(O)c(OC)ccc32)cc1 ZINC000106249597 186104633 /nfs/dbraw/zinc/10/46/33/186104633.db2.gz HRLOZVISYYXZSL-INIZCTEOSA-N 1 0 299.370 2.839 1 0 CFAFRO CC(C)[NH+](C[C@H](O)[C@]12CC[C@H](CC1=O)C2(C)C)C(C)C ZINC000169333692 188659299 /nfs/dbraw/zinc/65/92/99/188659299.db2.gz RZTGNPULPMLTRT-KMFMINBZSA-N 1 0 281.440 2.862 1 0 CFAFRO CCOC(=O)[C@@H]1C=C(C)[N@H+](C)[C@@]1(C)c1cccs1 ZINC000100511319 375624211 /nfs/dbraw/zinc/62/42/11/375624211.db2.gz SDEPIACEULCAPL-SMDDNHRTSA-N 1 0 265.378 2.992 2 0 CFAFRO CCOC(=O)[C@H]1C=C(C)[N@H+](C)[C@@]1(C)c1cccs1 ZINC000100511323 393845194 /nfs/dbraw/zinc/84/51/94/393845194.db2.gz SDEPIACEULCAPL-BXUZGUMPSA-N 1 0 265.378 2.992 2 0 CFAFRO CC1=CC2=[NH+]C[C@@H](C(=O)c3ccc(F)cc3)CN2C=C1 ZINC000003987288 169927266 /nfs/dbraw/zinc/92/72/66/169927266.db2.gz JFZWLLLDKUNOJK-CYBMUJFWSA-N 1 0 270.307 2.812 1 0 CFAFRO Cc1cc(O)ccc1-c1nn(C(C)C)c2ncnc(N)c12 ZINC000008581891 170341642 /nfs/dbraw/zinc/34/16/42/170341642.db2.gz FAWGCSGOLCHXBH-UHFFFAOYSA-N 1 0 283.335 2.670 1 0 CFAFRO Cn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCCc1ccccc1 ZINC000013743257 170586213 /nfs/dbraw/zinc/58/62/13/170586213.db2.gz BYOVUVNGBWAVCX-QGZVFWFLSA-N 1 0 296.414 2.985 1 0 CFAFRO COc1cccc(OC)c1C[NH2+][C@@H]1COc2ccccc2C1 ZINC000014949499 170649874 /nfs/dbraw/zinc/64/98/74/170649874.db2.gz NEKDFVUTEYKZLG-AWEZNQCLSA-N 1 0 299.370 2.797 1 0 CFAFRO [NH3+]C[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000026181831 171474619 /nfs/dbraw/zinc/47/46/19/171474619.db2.gz XFTDTTXHSWXATQ-SFHVURJKSA-N 1 0 294.354 2.806 1 0 CFAFRO COc1cccc([C@H](C[NH+](C)C)C2(O)CCCC2)c1 ZINC000026742624 171497365 /nfs/dbraw/zinc/49/73/65/171497365.db2.gz YDYSLQRCUQCVJN-HNNXBMFYSA-N 1 0 263.381 2.646 1 0 CFAFRO CCc1ccc([C@@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1 ZINC000027299674 171512247 /nfs/dbraw/zinc/51/22/47/171512247.db2.gz VQVUZWDWIQWSQU-CAOSSQGBSA-N 1 0 273.376 2.646 1 0 CFAFRO C[C@@H](Oc1ccccc1)C(=O)OC1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000028111464 171547892 /nfs/dbraw/zinc/54/78/92/171547892.db2.gz FTUIXKYOOBRYLF-GODZRQRCSA-N 1 0 289.375 2.622 1 0 CFAFRO CC(C)c1nn(-c2ccccc2)[n+](-c2ccccc2)n1 ZINC000029131417 171587716 /nfs/dbraw/zinc/58/77/16/171587716.db2.gz QKAOJBDQOTXSGH-UHFFFAOYSA-N 1 0 265.340 2.667 1 0 CFAFRO CC[NH2+][C@H]1CCc2c(OC)ccc(SC)c2C1 ZINC000029212343 171589408 /nfs/dbraw/zinc/58/94/08/171589408.db2.gz DVTQGPIODHLNJI-JTQLQIEISA-N 1 0 251.395 2.884 1 0 CFAFRO Cc1c(F)cccc1C(=O)N(CC(C)C)[C@H]1CC[NH2+]C1 ZINC000034472917 171841081 /nfs/dbraw/zinc/84/10/81/171841081.db2.gz NFOLOYSQMPQIMO-ZDUSSCGKSA-N 1 0 278.371 2.594 1 0 in-vitro CFAFRO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)c(F)c1)[NH2+]2 ZINC000036270808 172564791 /nfs/dbraw/zinc/56/47/91/172564791.db2.gz QDZIBQWKRRRXAL-RJZRQDKASA-N 1 0 277.339 2.531 1 0 CFAFRO CCOC(=O)c1cccc2[nH]c3c(c21)C[C@H]([NH+](C)C)CC3 ZINC000039214068 174166314 /nfs/dbraw/zinc/16/63/14/174166314.db2.gz OPZWSXNGFNKQEN-LLVKDONJSA-N 1 0 286.375 2.764 1 0 CFAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(F)c1)N(C)c1ccccc1 ZINC000040394660 174252954 /nfs/dbraw/zinc/25/29/54/174252954.db2.gz RZKZTKPGTZKVOQ-SJORKVTESA-N 1 0 288.366 2.584 1 0 CFAFRO CC[NH+](CC)[C@@H](C)C(=O)Nc1nsc2ccccc21 ZINC000040406172 174254055 /nfs/dbraw/zinc/25/40/55/174254055.db2.gz PDKDLWOIDHJPCP-JTQLQIEISA-N 1 0 277.393 2.965 1 0 CFAFRO CC[NH+](CC)[C@H](C)C(=O)Nc1nsc2ccccc21 ZINC000040406175 174254125 /nfs/dbraw/zinc/25/41/25/174254125.db2.gz PDKDLWOIDHJPCP-SNVBAGLBSA-N 1 0 277.393 2.965 1 0 CFAFRO Fc1cccc(F)c1O[C@H](C1=CCCC1)[C@@H]1C[NH2+]CCO1 ZINC000040423704 174258351 /nfs/dbraw/zinc/25/83/51/174258351.db2.gz UKCDLIWPLWMDCP-LSDHHAIUSA-N 1 0 295.329 2.811 1 0 CFAFRO O[C@@H]1N[N+](C23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1 ZINC000045338450 175360573 /nfs/dbraw/zinc/36/05/73/175360573.db2.gz JNJMMWZYUDUZAK-QUZGTJOHSA-N 1 0 299.398 2.636 1 0 CFAFRO CC1(C)CCC[N@H+](CCCn2nnc3ccccc32)C1 ZINC000073278008 176465313 /nfs/dbraw/zinc/46/53/13/176465313.db2.gz BKRGTIFCBJVGAX-UHFFFAOYSA-N 1 0 272.396 2.943 1 0 CFAFRO Oc1ccccc1C[C@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000049111665 526373692 /nfs/dbraw/zinc/37/36/92/526373692.db2.gz SBKGLFTUHHUCII-QGZVFWFLSA-N 1 0 282.387 2.581 1 0 in-vivo CFAFRO CC[NH+](CC)CCN1CCN(c2cccc(Cl)c2)C1=O ZINC000043078052 581095252 /nfs/dbraw/zinc/09/52/52/581095252.db2.gz ZPZJOEGHLORCHV-UHFFFAOYSA-N 1 0 295.814 2.924 1 0 CFAFRO C[C@@H]([NH2+]C1CCCCC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040977241 581098194 /nfs/dbraw/zinc/09/81/94/581098194.db2.gz FDVYKESEUOSJQY-SNVBAGLBSA-N 1 0 286.379 2.645 1 0 CFAFRO Cn1c(=O)ccc2c1CCC[C@@H]2[NH2+]CCc1ccccc1 ZINC000000016204 624371120 /nfs/dbraw/zinc/37/11/20/624371120.db2.gz UUEOIKHPDJSEIS-INIZCTEOSA-N 1 0 282.387 2.595 1 0 CFAFRO Cc1cc2[nH]c(C(=O)N[C@@H]3CCC[N@@H+](C)CC3)cc2c(C)c1 ZINC000095603571 185015010 /nfs/dbraw/zinc/01/50/10/185015010.db2.gz IRTPPRVHMRJWGE-CQSZACIVSA-N 1 0 299.418 2.999 1 0 CFAFRO COc1ccc(O[C@H](CC(C)C)[C@H]2CC[NH2+]C2)c(C)n1 ZINC000096929175 185132269 /nfs/dbraw/zinc/13/22/69/185132269.db2.gz SNNRWIBSGBMYRF-DZGCQCFKSA-N 1 0 278.396 2.802 1 0 CFAFRO O[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]2CCCC[C@H]12 ZINC000006004838 170167212 /nfs/dbraw/zinc/16/72/12/170167212.db2.gz LOTZCVIDSNBKKE-ZBFHGGJFSA-N 1 0 256.349 2.612 1 0 CFAFRO C[C@H](O)[C@@]1(c2ccccc2)CC2(CC[NH+](C)CC2)O[C@H]1C ZINC000006001612 170167419 /nfs/dbraw/zinc/16/74/19/170167419.db2.gz UASPIUVEJABWPP-MPGHIAIKSA-N 1 0 289.419 2.578 1 0 CFAFRO CC[C@]1(c2cccs2)OC[C@H]([C@@H]2CCCC[NH2+]2)O1 ZINC000013453482 170551699 /nfs/dbraw/zinc/55/16/99/170551699.db2.gz RHVIRIGFWFUOAT-SCRDCRAPSA-N 1 0 267.394 2.868 1 0 CFAFRO CCCCSc1nsnc1C1=CCC[NH2+]C1 ZINC000013605356 170568275 /nfs/dbraw/zinc/56/82/75/170568275.db2.gz QZGJDVQMJUMOQL-UHFFFAOYSA-N 1 0 255.412 2.807 1 0 CFAFRO Clc1ncc(O[C@@H]2CC[NH2+]C2)cc1-c1ccncc1 ZINC000026006429 171470085 /nfs/dbraw/zinc/47/00/85/171470085.db2.gz XVYPXIBYGFWIKK-LLVKDONJSA-N 1 0 275.739 2.538 1 0 CFAFRO CCCC[n+]1cccc2c1CC[C@H]1CC[C@H](O)C[C@H]21 ZINC000026261716 171476957 /nfs/dbraw/zinc/47/69/57/171476957.db2.gz FVGWACKJRIODEP-YCPHGPKFSA-N 1 0 260.401 2.965 1 0 CFAFRO CN(C)C1=[NH+][C@H](c2ccc(N)cc2)c2ccccc2C1 ZINC000026576779 171493136 /nfs/dbraw/zinc/49/31/36/171493136.db2.gz OOFIWQUZAULGDF-QGZVFWFLSA-N 1 0 265.360 2.874 1 0 CFAFRO CC(C)n1nc(OCCC[NH+](C)C)c2ccccc21 ZINC000028006602 171544062 /nfs/dbraw/zinc/54/40/62/171544062.db2.gz HWPVQDZCXPDGAK-UHFFFAOYSA-N 1 0 261.369 2.948 1 0 CFAFRO CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[NH2+]CCC(C)=C23 ZINC000029320821 171593573 /nfs/dbraw/zinc/59/35/73/171593573.db2.gz OBAHRUDJHVVJQM-SJKOYZFVSA-N 1 0 268.360 2.815 1 0 CFAFRO C[NH+]1CCN(c2nc3ccccc3n2-c2ccccc2)CC1 ZINC000038142533 174134577 /nfs/dbraw/zinc/13/45/77/174134577.db2.gz KAKYAOVIGPGMHO-UHFFFAOYSA-N 1 0 292.386 2.777 1 0 CFAFRO Cc1ccc2c(c1)[nH+]c(N)n2C[C@H](O)c1ccccc1 ZINC000045195998 175326753 /nfs/dbraw/zinc/32/67/53/175326753.db2.gz NTEYKSKXVSABKS-HNNXBMFYSA-N 1 0 267.332 2.661 1 0 CFAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(SC)cc1)[NH2+]2 ZINC000045286511 175353571 /nfs/dbraw/zinc/35/35/71/175353571.db2.gz YDNOASAJYGOBQG-RZFFKMDDSA-N 1 0 291.416 2.806 1 0 CFAFRO C[NH+](C)CCCNCc1coc(-c2ccc(F)cc2)n1 ZINC000072183377 176335082 /nfs/dbraw/zinc/33/50/82/176335082.db2.gz ORNDKSRLSIMSRQ-UHFFFAOYSA-N 1 0 277.343 2.522 1 0 CFAFRO COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1 ZINC000006484333 274111652 /nfs/dbraw/zinc/11/16/52/274111652.db2.gz XIEZJSPLHXEHSK-MRXNPFEDSA-N 1 0 299.370 2.839 1 0 CFAFRO CNC(=[NH2+])c1ccc(N2CCN(c3ccccc3)CC2)cc1 ZINC000073199170 136482243 /nfs/dbraw/zinc/48/22/43/136482243.db2.gz MSKNMCWDTFRLBF-UHFFFAOYSA-N 1 0 294.402 2.558 1 0 CFAFRO CCC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C(C)C)C1 ZINC000006380280 170196424 /nfs/dbraw/zinc/19/64/24/170196424.db2.gz DDHADWPWKRLLAW-AWEZNQCLSA-N 1 0 273.380 2.752 1 0 CFAFRO Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1 ZINC000008581914 170341955 /nfs/dbraw/zinc/34/19/55/170341955.db2.gz KUMLEJXITHSWSP-UHFFFAOYSA-N 1 0 299.309 2.645 1 0 CFAFRO CCCNC(=O)Oc1ccc2c(c1)[C@@H]1CC[N@H+](CC)[C@H]1C2 ZINC000013453932 170551383 /nfs/dbraw/zinc/55/13/83/170551383.db2.gz GFYHFMVUVHAJDW-HOCLYGCPSA-N 1 0 288.391 2.919 1 0 CFAFRO COC[C@H]1CC[N@H+](CCCc2nc3cc(F)ccc3[nH]2)C1 ZINC000020211449 171074595 /nfs/dbraw/zinc/07/45/95/171074595.db2.gz REXYOQLSTJQYGA-LBPRGKRZSA-N 1 0 291.370 2.603 1 0 CFAFRO O=c1[nH]c2cc(C[NH+]3CCCCC3)ccc2n2cccc12 ZINC000042921769 174917099 /nfs/dbraw/zinc/91/70/99/174917099.db2.gz RTSVNZKUVGQOHS-UHFFFAOYSA-N 1 0 281.359 2.767 1 0 CFAFRO Cc1[nH+]c(N)nc(N)c1CCCOc1ccccc1Cl ZINC000045188228 175326142 /nfs/dbraw/zinc/32/61/42/175326142.db2.gz FQFHZXHNVSTVIH-UHFFFAOYSA-N 1 0 292.770 2.614 1 0 CFAFRO CC(C)Nc1[nH+]cc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072125834 176320644 /nfs/dbraw/zinc/32/06/44/176320644.db2.gz XJHKIHWUNMWGFZ-UHFFFAOYSA-N 1 0 286.310 2.774 1 0 CFAFRO CC(=O)O[C@@]1(c2ccccc2)CC[N@H+](C)[C@@H](C)[C@@H]1C ZINC000169296162 277093675 /nfs/dbraw/zinc/09/36/75/277093675.db2.gz ZFXYARLZVYNJJD-XEZPLFJOSA-N 1 0 261.365 2.805 1 0 CFAFRO CC[NH+](CC)C[C@H]1CN1Cc1ccc(Cl)cc1 ZINC000066076066 520741047 /nfs/dbraw/zinc/74/10/47/520741047.db2.gz ZQOHVUHGVVZNOP-MBIQTGHCSA-N 1 0 252.789 2.866 1 0 CFAFRO O=C1N(CC2CC[NH2+]CC2)CCN1c1cccc(Cl)c1 ZINC000049054328 527037315 /nfs/dbraw/zinc/03/73/15/527037315.db2.gz GBXGGFJVHZPNGD-UHFFFAOYSA-N 1 0 293.798 2.582 1 0 CFAFRO CC[C@@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2[NH2+]1 ZINC000101113929 581093873 /nfs/dbraw/zinc/09/38/73/581093873.db2.gz CBBKASYECJYSCB-GBIKHYSHSA-N 1 0 298.308 2.576 1 0 CFAFRO CCOC(=O)[C@@H](C)[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000095556934 185009045 /nfs/dbraw/zinc/00/90/45/185009045.db2.gz MGNUTJXZFFVDDU-HZMBPMFUSA-N 1 0 272.348 2.554 1 0 CFAFRO c1cnc2cc(C3=C[C@@H]4C[NH2+]C[C@H](C3)C4)ccc2n1 ZINC000095574646 185010477 /nfs/dbraw/zinc/01/04/77/185010477.db2.gz HGGAFEZREIVLAZ-NEPJUHHUSA-N 1 0 251.333 2.643 1 0 CFAFRO Cc1ccn2c(c1)nc(-c1ccc(O)cc1O)c2C[NH+](C)C ZINC000103214667 185817472 /nfs/dbraw/zinc/81/74/72/185817472.db2.gz VAYRKWXGGPOOQS-UHFFFAOYSA-N 1 0 297.358 2.783 1 0 CFAFRO CC1(C)O[C@@]2(C3CCCC3)C[C@@H]3CC[C@H](CO)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543314 290852438 /nfs/dbraw/zinc/85/24/38/290852438.db2.gz BHZOVCLUZDPBDV-DNDFJUTLSA-N 1 0 293.451 2.850 1 0 biogenic,in-vitro CFAFRO Oc1c2c(c3c4c1CC[NH2+][C@H]4Cc1ccccc1-3)OCO2 ZINC000013397554 290859415 /nfs/dbraw/zinc/85/94/15/290859415.db2.gz CBHABFQDMCRWKQ-LBPRGKRZSA-N 1 0 281.311 2.531 1 0 biogenic,in-vitro CFAFRO COc1ccc(C[C@H](C)[N@H+](C)C(C)C)cc1OC ZINC000169322892 188658124 /nfs/dbraw/zinc/65/81/24/188658124.db2.gz MGYFVTPITMHKSW-LBPRGKRZSA-N 1 0 251.370 2.975 1 0 CFAFRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COCc1ccccc1F ZINC000012540816 371971958 /nfs/dbraw/zinc/97/19/58/371971958.db2.gz AXBWTBDQEIFRII-OFQRWUPVSA-N 1 0 295.398 2.966 1 0 CFAFRO CC(C)n1nc(-c2cc(O)cc(F)c2)c2c1ncnc2N ZINC000008581900 170341823 /nfs/dbraw/zinc/34/18/23/170341823.db2.gz MJALZBJFTIQSSR-UHFFFAOYSA-N 1 0 287.298 2.501 1 0 CFAFRO C[C@@H](Oc1ccccc1-c1cccc(O)c1)C1=[NH+]CCN1 ZINC000013585582 170566128 /nfs/dbraw/zinc/56/61/28/170566128.db2.gz XGMNRALXOWECNG-GFCCVEGCSA-N 1 0 282.343 2.828 1 0 CFAFRO Cc1nn(C)c2c1C(c1ccccc1)=[NH+][C@H](C)[C@@H](C)N2 ZINC000028105566 171547906 /nfs/dbraw/zinc/54/79/06/171547906.db2.gz XDCIGINZGLLDIJ-GHMZBOCLSA-N 1 0 268.364 2.768 1 0 CFAFRO CCC[N@@H+]1CCCC[C@@H]1c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040379638 174250396 /nfs/dbraw/zinc/25/03/96/174250396.db2.gz ZAYFJAYEEOETOQ-CYBMUJFWSA-N 1 0 286.379 2.599 1 0 CFAFRO CC(C)C(=O)N(Cc1ccc(F)cc1Cl)[C@H]1CC[NH2+]C1 ZINC000040407820 174254164 /nfs/dbraw/zinc/25/41/64/174254164.db2.gz YRGCYAJUEHMWAR-ZDUSSCGKSA-N 1 0 298.789 2.826 1 0 CFAFRO [NH3+]Cc1ccc(OC(F)(F)F)cc1OC(F)(F)F ZINC000040575625 174341361 /nfs/dbraw/zinc/34/13/61/174341361.db2.gz YPGXZLVXVZOCCW-UHFFFAOYSA-N 1 0 275.148 2.943 1 0 CFAFRO NC(=[NH2+])NCCCN(Cc1ccccc1)c1ccccc1 ZINC000045323035 175359636 /nfs/dbraw/zinc/35/96/36/175359636.db2.gz FPDDKESBWGBWBM-UHFFFAOYSA-N 1 0 282.391 2.566 1 0 CFAFRO CC[NH+]1CCN(Cc2coc(-c3ccccc3C)n2)CC1 ZINC000072182645 176335102 /nfs/dbraw/zinc/33/51/02/176335102.db2.gz AVZQIEYALITIOB-UHFFFAOYSA-N 1 0 285.391 2.788 1 0 CFAFRO Cc1ccc(-c2nc(C[NH2+]C[C@@H]3CCCO3)co2)cc1 ZINC000072185131 176335943 /nfs/dbraw/zinc/33/59/43/176335943.db2.gz QBTZHBNRGPTYEQ-HNNXBMFYSA-N 1 0 272.348 2.919 1 0 CFAFRO C[C@H]1C[C@H](OC[C@@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1 ZINC000022215735 280015825 /nfs/dbraw/zinc/01/58/25/280015825.db2.gz SYMRXAKJCMBHJY-IHRRRGAJSA-N 1 0 271.445 2.967 1 0 CFAFRO CCC[C@]1(C(=O)c2ccc3n[nH]cc3c2)CCC[NH2+]1 ZINC000058583492 521306124 /nfs/dbraw/zinc/30/61/24/521306124.db2.gz FTQBIVFBXYAAQX-OAHLLOKOSA-N 1 0 257.337 2.668 1 0 CFAFRO CC(=O)O[C@@H]1[C@H](C)C[N@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]21 ZINC000163794228 574419417 /nfs/dbraw/zinc/41/94/17/574419417.db2.gz GJSSYQDXZLZOLR-QSZCKVCBSA-N 1 0 298.386 2.689 1 0 endogenous,in-man CFAFRO C[C@@H](O)C[C@H]1C=CC[C@@H](C[C@@H](O)c2ccccc2)[N@@H+]1C ZINC000014695417 560224582 /nfs/dbraw/zinc/22/45/82/560224582.db2.gz OLFGPECRQXQUAG-MXASKKJJSA-N 1 0 275.392 2.510 1 0 biogenic,in-vitro CFAFRO C[C@H]([NH2+]C1CCCCC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040977240 581098245 /nfs/dbraw/zinc/09/82/45/581098245.db2.gz FDVYKESEUOSJQY-JTQLQIEISA-N 1 0 286.379 2.645 1 0 CFAFRO [NH3+][C@H]1CCc2ccccc2[C@@H](Cc2ccccc2)C1=O ZINC000095564769 185010538 /nfs/dbraw/zinc/01/05/38/185010538.db2.gz GIAFXUFOMQFDFW-SJORKVTESA-N 1 0 265.356 2.856 1 0 CFAFRO [NH3+]CCSCCCc1c[nH]c2ccc(F)cc12 ZINC000095603670 185015764 /nfs/dbraw/zinc/01/57/64/185015764.db2.gz IMWXQBHCDQKRPJ-UHFFFAOYSA-N 1 0 252.358 2.932 1 0 CFAFRO CCCN(CCC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+] ZINC000001846950 169759420 /nfs/dbraw/zinc/75/94/20/169759420.db2.gz GGRBZIQYFCKSOC-DOTOQJQBSA-N 1 0 274.408 2.552 1 0 CFAFRO COc1ccc(C)cc1NC(=O)C[NH2+]Cc1cccs1 ZINC000004895798 170037553 /nfs/dbraw/zinc/03/75/53/170037553.db2.gz OOFSTBFCUQMXGM-UHFFFAOYSA-N 1 0 290.388 2.793 3 0 CFAFRO O[C@@H]1C[C@@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922545 170155740 /nfs/dbraw/zinc/15/57/40/170155740.db2.gz RKGINSSVMLCQKI-BLLLJJGKSA-N 1 0 270.376 2.860 1 0 CFAFRO CC(C)n1nc(-c2cccc(O)c2F)c2c1ncnc2N ZINC000008581898 170341769 /nfs/dbraw/zinc/34/17/69/170341769.db2.gz RXNGGTYNZUEFOM-UHFFFAOYSA-N 1 0 287.298 2.501 1 0 CFAFRO COc1ccc(C[C@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)cc1 ZINC000013116395 170533178 /nfs/dbraw/zinc/53/31/78/170533178.db2.gz PANQQHGRCGEZCM-GVDBMIGSSA-N 1 0 275.392 2.521 1 0 CFAFRO Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ncc[nH]1 ZINC000013472112 170553255 /nfs/dbraw/zinc/55/32/55/170553255.db2.gz LFKPBADCAYDDJX-UHFFFAOYSA-N 1 0 250.325 2.970 1 0 CFAFRO Cc1nn(C)c2c1C(c1cccc(Cl)c1)=[NH+]CCN2C ZINC000028095614 171547484 /nfs/dbraw/zinc/54/74/84/171547484.db2.gz BIKRIKSKVRMXBL-UHFFFAOYSA-N 1 0 288.782 2.669 1 0 CFAFRO Cc1ccc(C(=O)N[C@H]2CCC[C@@H]3C[N@H+](C)CC[C@@H]32)cc1 ZINC000040655858 174365545 /nfs/dbraw/zinc/36/55/45/174365545.db2.gz XSTDZAMTGIEXQR-IKGGRYGDSA-N 1 0 286.419 2.845 1 0 CFAFRO C[C@@H](CCOC(=O)N(C)c1ccccc1)[NH+](C)C ZINC000040935625 174437116 /nfs/dbraw/zinc/43/71/16/174437116.db2.gz JFQBNMTYAMIENF-LBPRGKRZSA-N 1 0 250.342 2.600 1 0 CFAFRO C[NH+]1C[C@@H]2CN(c3ccc(-c4ccccc4)nc3)C[C@H]2C1 ZINC000040975117 174443847 /nfs/dbraw/zinc/44/38/47/174443847.db2.gz UJLKEVKJFLTZAG-HZPDHXFCSA-N 1 0 279.387 2.746 1 0 CFAFRO CCCCN1Cc2ccc(C(N)=O)cc2[NH+]=C1C1CC1 ZINC000045301687 175355095 /nfs/dbraw/zinc/35/50/95/175355095.db2.gz QTZQUPZVWBAACV-UHFFFAOYSA-N 1 0 271.364 2.841 1 0 CFAFRO COC[C@@H]1[C@H]2C[NH2+]C[C@@]12c1ccc2ccccc2c1 ZINC000045364555 175362681 /nfs/dbraw/zinc/36/26/81/175362681.db2.gz VNJFIBFHISUZRV-ZACQAIPSSA-N 1 0 253.345 2.573 1 0 CFAFRO COC[C@@H]1[C@H]2C[NH2+]C[C@@]12c1ccc(Cl)c(Cl)c1 ZINC000045374637 175365277 /nfs/dbraw/zinc/36/52/77/175365277.db2.gz RMFDASBXQBLDIL-BREBYQMCSA-N 1 0 272.175 2.727 1 0 CFAFRO NC(=O)c1c[nH+]c(N2CCCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072123491 176319824 /nfs/dbraw/zinc/31/98/24/176319824.db2.gz SJSWGFWLFRARFJ-UHFFFAOYSA-N 1 0 298.321 2.554 1 0 CFAFRO NC(=[NH2+])NCCCCc1nccc2c3ccccc3[nH]c21 ZINC000072179712 176334897 /nfs/dbraw/zinc/33/48/97/176334897.db2.gz DJUXGCPKJDHXCP-UHFFFAOYSA-N 1 0 281.363 2.522 1 0 CFAFRO Cc1cc(-c2ccccc2)cc(C)[n+]1-c1cc[nH]n1 ZINC000013472097 518186247 /nfs/dbraw/zinc/18/62/47/518186247.db2.gz TUTBVVYHSXMEGP-UHFFFAOYSA-N 1 0 250.325 2.970 1 0 CFAFRO Cc1cccc(-c2nn(O)cc2C2CC[NH2+]CC2)c1 ZINC000049112404 524122608 /nfs/dbraw/zinc/12/26/08/524122608.db2.gz SMALKIPNDRHPDW-UHFFFAOYSA-N 1 0 257.337 2.563 1 0 CFAFRO c1cc2cc(N3CC[NH2+]C[C@H]3Cc3ccccc3)cnc2[nH]1 ZINC000053295146 526448726 /nfs/dbraw/zinc/44/87/26/526448726.db2.gz YXKXFXIRENCHSD-MRXNPFEDSA-N 1 0 292.386 2.584 1 0 CFAFRO C[C@@H]([C@H](O)c1ccccc1)[N@H+](C)CCc1cccc(O)c1 ZINC000085486979 560076066 /nfs/dbraw/zinc/07/60/66/560076066.db2.gz MCGDVGVSHUJNQS-KSSFIOAISA-N 1 0 285.387 2.989 1 0 biogenic,in-vitro CFAFRO NC(=[NH2+])c1cc2c(cccc2Nc2ncccn2)s1 ZINC000000008987 581096720 /nfs/dbraw/zinc/09/67/20/581096720.db2.gz YYDRYCVJBHTEEY-UHFFFAOYSA-N 1 0 269.333 2.719 1 0 CFAFRO CC(=O)Nc1ccc(CCc2ccc(NC(N)=[NH2+])cc2)cc1 ZINC000095581710 185011178 /nfs/dbraw/zinc/01/11/78/185011178.db2.gz JWGZFWUZFGXWPL-UHFFFAOYSA-N 1 0 296.374 2.736 1 0 CFAFRO COc1cccc(-c2cccc([C@@]3(C)COCC(=[NH2+])N3)c2)c1 ZINC000096906020 185127588 /nfs/dbraw/zinc/12/75/88/185127588.db2.gz UJJUBYHHIWOWQJ-GOSISDBHSA-N 1 0 296.370 2.965 1 0 CFAFRO CCCC[n+]1cccc2c1CC[C@@H]1[C@H](O)CCC[C@@H]21 ZINC000169320333 188658055 /nfs/dbraw/zinc/65/80/55/188658055.db2.gz AMVOCAFZNUMROI-JLJPHGGASA-N 1 0 260.401 2.965 1 0 CFAFRO Cc1nc(Nc2cc[nH+]cc2)cc(-c2ccncc2)n1 ZINC000001498138 169709938 /nfs/dbraw/zinc/70/99/38/169709938.db2.gz DYAHSKXNPZOCNU-UHFFFAOYSA-N 1 0 263.304 2.986 1 0 CFAFRO COc1cccc(-c2noc([C@@H]3C[NH+]4CCC3CC4)n2)c1 ZINC000003780329 169912436 /nfs/dbraw/zinc/91/24/36/169912436.db2.gz AIPRLGDWOLBSDP-CQSZACIVSA-N 1 0 285.347 2.554 1 0 CFAFRO [NH3+][C@@H]1Cc2c3c(cccc3O)n3c2[C@H]2[C@H](CCC[C@@H]12)CC3=O ZINC000003790172 169912551 /nfs/dbraw/zinc/91/25/51/169912551.db2.gz OECDXEBJRAHXDW-HDINQQKLSA-N 1 0 296.370 2.774 1 0 CFAFRO CC[NH2+]C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1 ZINC000006385326 170197363 /nfs/dbraw/zinc/19/73/63/170197363.db2.gz LGHUXEXIXDGTKM-QGZVFWFLSA-N 1 0 295.382 2.898 1 0 CFAFRO Cc1ccc(O[C@H](C)[C@H](O)C[NH2+]C(C)(C)C)cc1C ZINC000028227901 171551965 /nfs/dbraw/zinc/55/19/65/171551965.db2.gz CLPPOWPFUZBPDZ-UKRRQHHQSA-N 1 0 265.397 2.820 1 0 CFAFRO COc1ccc2c(c1)n(CCC[NH+](C)C)c1c2CCN=C1C ZINC000040410249 174254595 /nfs/dbraw/zinc/25/45/95/174254595.db2.gz VUKPSBWDTNCHJB-UHFFFAOYSA-N 1 0 299.418 2.967 1 0 CFAFRO C[NH+](C)CCOc1ccc(CCc2ccccc2)nc1 ZINC000040565825 174337597 /nfs/dbraw/zinc/33/75/97/174337597.db2.gz VMVBOJGAZDHBIO-UHFFFAOYSA-N 1 0 270.376 2.807 1 0 CFAFRO O=c1[nH]c2cc(Nc3ccccc3)ccc2n1[C@H]1CC[NH2+]C1 ZINC000040576520 174341788 /nfs/dbraw/zinc/34/17/88/174341788.db2.gz SYKZJCZGPSLNRA-AWEZNQCLSA-N 1 0 294.358 2.608 1 0 CFAFRO COc1ccc2c(c1)oc1c2C[n+]2c(C)cccc2NC1=O ZINC000045391417 175374442 /nfs/dbraw/zinc/37/44/42/175374442.db2.gz KPWJSABRKROATH-UHFFFAOYSA-O 1 0 295.318 2.651 1 0 CFAFRO CO[C@@H]1Cc2ccccc2C2(CCC([NH+](C)C)CC2)O1 ZINC000071331909 176125170 /nfs/dbraw/zinc/12/51/70/176125170.db2.gz QHESXFQVWOHXSA-WIHSUSGWSA-N 1 0 275.392 2.931 1 0 CFAFRO CC(C)CN(C(=O)c1ccc(F)cc1Cl)[C@H]1CC[NH2+]C1 ZINC000048998862 519707036 /nfs/dbraw/zinc/70/70/36/519707036.db2.gz GZJJRCVIVJXCPO-LBPRGKRZSA-N 1 0 298.789 2.939 1 0 in-vitro CFAFRO COC1=CCC2=C(CC[NH2+][C@H]2Cc2ccccc2O)C1 ZINC000064303493 522650515 /nfs/dbraw/zinc/65/05/15/522650515.db2.gz FVEYYRFWCXVVTP-INIZCTEOSA-N 1 0 271.360 2.917 1 0 CFAFRO C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@@H+]1C1CCC1 ZINC000040972792 581092379 /nfs/dbraw/zinc/09/23/79/581092379.db2.gz IGZLGFQFXDRWON-KRWDZBQOSA-N 1 0 298.390 2.525 1 0 CFAFRO CC[C@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2[NH2+]1 ZINC000101113942 581093862 /nfs/dbraw/zinc/09/38/62/581093862.db2.gz CBBKASYECJYSCB-OPQQBVKSSA-N 1 0 298.308 2.576 1 0 CFAFRO CC[C@@H]1CCC2=C[C@H]3C(C(F)(F)F)=CC(=O)N[C@H]3C=C2[NH2+]1 ZINC000195032226 581093833 /nfs/dbraw/zinc/09/38/33/581093833.db2.gz CBBKASYECJYSCB-NRUUGDAUSA-N 1 0 298.308 2.576 1 0 CFAFRO COC(=O)/C(=C/c1ccccc1Cl)CSC(N)=[NH2+] ZINC000095558728 185008921 /nfs/dbraw/zinc/00/89/21/185008921.db2.gz YCZGOQZPAKJAAW-RMKNXTFCSA-N 1 0 284.768 2.523 1 0 CFAFRO CC[NH+](CC)[C@@H]1CN(Cc2ccc(C)o2)[C@@H]2CCCO[C@H]12 ZINC000096090884 185094754 /nfs/dbraw/zinc/09/47/54/185094754.db2.gz OYDWWZWPYSOULH-ZACQAIPSSA-N 1 0 292.423 2.662 1 0 CFAFRO CCCC[C@@]12CC[N@H+](C)C[C@@H]1Oc1ccc(O)cc12 ZINC000096927511 185131640 /nfs/dbraw/zinc/13/16/40/185131640.db2.gz BPAMAOVHWMTJIJ-HOTGVXAUSA-N 1 0 261.365 2.917 1 0 CFAFRO COc1ccc2oc3c(nc([C@@H]4CCC[NH2+]4)[nH]c3=O)c2c1 ZINC000084668616 178910963 /nfs/dbraw/zinc/91/09/63/178910963.db2.gz PSJHTNRKPOXZIN-JTQLQIEISA-N 1 0 285.303 2.515 1 0 CFAFRO COc1ccc([C@@H](c2ccccc2)[C@@H](O)C[NH+](C)C)cc1 ZINC000039245482 184545047 /nfs/dbraw/zinc/54/50/47/184545047.db2.gz RWNCKDRONMTFQS-ZWKOTPCHSA-N 1 0 285.387 2.750 1 0 CFAFRO CCOC(=O)[C@@H](C(C)C)[C@@H]([NH3+])Cc1ccc(F)cc1 ZINC000002944923 169845623 /nfs/dbraw/zinc/84/56/23/169845623.db2.gz UTBUMZRCKSPAIC-KBPBESRZSA-N 1 0 267.344 2.531 3 0 CFAFRO CCOC(=O)C[C@@]12CCC[NH2+][C@]1(C)CCc1ccccc12 ZINC000005813465 170142543 /nfs/dbraw/zinc/14/25/43/170142543.db2.gz ZOJSCGFUDNORFO-QZTJIDSGSA-N 1 0 287.403 2.966 1 0 CFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2ccccc21 ZINC000006000221 170166322 /nfs/dbraw/zinc/16/63/22/170166322.db2.gz UANSQQFYKHHDJM-QGZVFWFLSA-N 1 0 280.371 2.664 1 0 CFAFRO COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1 ZINC000008581986 170341751 /nfs/dbraw/zinc/34/17/51/170341751.db2.gz DUPSNQFPAJUAKA-UHFFFAOYSA-N 1 0 283.335 2.665 1 0 CFAFRO CN1CC[NH+]=C1Cc1ccc(-c2ccccc2)nc1 ZINC000013487906 170555353 /nfs/dbraw/zinc/55/53/53/170555353.db2.gz HVKNMVAKTMCQCN-UHFFFAOYSA-N 1 0 251.333 2.635 1 0 CFAFRO CCC[NH+](CCC)[C@@H]1CCn2ncc(Cl)c2C1 ZINC000013672667 170576189 /nfs/dbraw/zinc/57/61/89/170576189.db2.gz SHBKBFYVWDZZMP-LLVKDONJSA-N 1 0 255.793 2.973 1 0 CFAFRO O=c1ccccn1CC1CC[NH+](Cc2ccccc2)CC1 ZINC000013686306 170578155 /nfs/dbraw/zinc/57/81/55/170578155.db2.gz JLXAMBVJCCMIFT-UHFFFAOYSA-N 1 0 282.387 2.761 1 0 CFAFRO COc1cc(N[C@H](C)CCC[NH3+])c2ncccc2c1F ZINC000026397094 171481977 /nfs/dbraw/zinc/48/19/77/171481977.db2.gz KKZJVMGNAQRTHJ-SNVBAGLBSA-N 1 0 277.343 2.922 1 0 CFAFRO CC(C)[NH2+]C[C@@H](O)[C@@H](C)Oc1ccc2ccccc2c1 ZINC000028229028 171551951 /nfs/dbraw/zinc/55/19/51/171551951.db2.gz ZBHSIFRWYRQAAI-CXAGYDPISA-N 1 0 273.376 2.966 1 0 CFAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)c(C)c1)[NH2+]2 ZINC000028521348 171561423 /nfs/dbraw/zinc/56/14/23/171561423.db2.gz MMLRFWSQUZRITP-MXYBEHONSA-N 1 0 277.339 2.531 1 0 CFAFRO CO[C@]1(c2cccc(O)c2)CCCC[C@@H]1C[NH+](C)C ZINC000029128423 171587389 /nfs/dbraw/zinc/58/73/89/171587389.db2.gz IHHOPZQJPZTOOA-ZBFHGGJFSA-N 1 0 263.381 2.986 1 0 CFAFRO Fc1ccccc1CN1CCC[C@H]([NH2+]C2CCC2)C1 ZINC000039557595 174170373 /nfs/dbraw/zinc/17/03/73/174170373.db2.gz URPVXMJOQFMLCQ-HNNXBMFYSA-N 1 0 262.372 2.932 3 0 CFAFRO C[NH+](C)CCC1=C(Cc2cnccn2)c2ccccc2C1 ZINC000043068294 174961907 /nfs/dbraw/zinc/96/19/07/174961907.db2.gz ZWZGWXZGAUJLHN-UHFFFAOYSA-N 1 0 279.387 2.981 1 0 CFAFRO Cc1c(Cl)c(Cl)ccc1C(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000045254621 175336734 /nfs/dbraw/zinc/33/67/34/175336734.db2.gz ALLVIFFNCLDETM-SECBINFHSA-N 1 0 287.190 2.736 1 0 CFAFRO [NH3+]Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12 ZINC000045287788 175353946 /nfs/dbraw/zinc/35/39/46/175353946.db2.gz XCWHFSADYQMGEA-UHFFFAOYSA-N 1 0 281.311 2.831 1 0 in-vivo CFAFRO [NH3+][C@@H]1CCc2c(cccc2-c2ccccc2)CC1=O ZINC000072106014 176316224 /nfs/dbraw/zinc/31/62/24/176316224.db2.gz VDFKLQORIBTOTN-MRXNPFEDSA-N 1 0 251.329 2.739 1 0 CFAFRO O=C(NCCC[NH2+]Cc1ccccc1)Nc1ccccc1 ZINC000095572621 185010412 /nfs/dbraw/zinc/01/04/12/185010412.db2.gz RDKKCLJTSSGOFS-UHFFFAOYSA-N 1 0 283.375 2.988 1 0 CFAFRO COc1cc(C2=C[C@H]3C[NH2+]C[C@@H](C2)C3)cnc1Cl ZINC000095578089 185011298 /nfs/dbraw/zinc/01/12/98/185011298.db2.gz IMWUFTIDVKJBTJ-VHSXEESVSA-N 1 0 264.756 2.756 1 0 CFAFRO CN1CC[C@@H]2C[NH2+][C@H](c3ccccc3Br)C[C@@H]21 ZINC000095599985 185015767 /nfs/dbraw/zinc/01/57/67/185015767.db2.gz OYDHKFCTNSZUCX-SWHYSGLUSA-N 1 0 295.224 2.804 3 0 CFAFRO CCn1c2ccccc2c2c1[C@@H]1C[C@H]([NH2+]C)CCN1CC2 ZINC000169321544 188658047 /nfs/dbraw/zinc/65/80/47/188658047.db2.gz JINZNNAZYPEFOP-DYVFJYSZSA-N 1 0 283.419 2.942 1 0 CFAFRO Cc1noc(CCCc2ccc3[nH]cc(CC[NH3+])c3c2)n1 ZINC000000014699 169506517 /nfs/dbraw/zinc/50/65/17/169506517.db2.gz FZVHHUSZLLUIQC-UHFFFAOYSA-N 1 0 284.363 2.536 1 0 CFAFRO COC(=O)C[C@H]1[C@H]2CC[C@@H](C[C@@H]1Cc1ccccc1)[N@@H+]2C ZINC000003959785 169926655 /nfs/dbraw/zinc/92/66/55/169926655.db2.gz ANHMPRQCQIOCSZ-MWDXBVQZSA-N 1 0 287.403 2.891 1 0 CFAFRO [NH2+]=C1NC[C@H](c2ccccc2)N1CC1CCCCC1 ZINC000012726974 170505361 /nfs/dbraw/zinc/50/53/61/170505361.db2.gz OGAADMDJGJTONB-OAHLLOKOSA-N 1 0 257.381 2.938 3 0 CFAFRO C[NH2+][C@@H](C)[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013453561 170551753 /nfs/dbraw/zinc/55/17/53/170551753.db2.gz KZYOIMWXJNGVAU-WMLDXEAASA-N 1 0 283.371 2.911 1 0 CFAFRO CC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2C ZINC000013736143 170584183 /nfs/dbraw/zinc/58/41/83/170584183.db2.gz VFHWZFOARRJNNR-JJXSEGSLSA-N 1 0 261.340 2.981 1 0 CFAFRO [NH2+]=C(NCCc1ccccc1)[C@H]1COc2ccccc2O1 ZINC000027899694 171537176 /nfs/dbraw/zinc/53/71/76/171537176.db2.gz ZYFBYPGFOKVXFN-MRXNPFEDSA-N 1 0 282.343 2.636 1 0 CFAFRO CCN(CC)C(=O)[C@@]1(c2ccc3ccccc3c2)C[C@H]1C[NH3+] ZINC000028819406 171575981 /nfs/dbraw/zinc/57/59/81/171575981.db2.gz WBXNOUNNTQJATK-PKOBYXMFSA-N 1 0 296.414 2.925 1 0 CFAFRO C/C=C1\[C@H]2C=C(C(F)(F)F)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2 ZINC000029561440 171604025 /nfs/dbraw/zinc/60/40/25/171604025.db2.gz WPUFLGDKDRHMHB-PBBVWFLZSA-N 1 0 296.292 2.952 1 0 CFAFRO [NH3+]C[C@@H]1CC[C@H](CCc2c(F)c(F)c(F)c(F)c2F)O1 ZINC000034639701 171846820 /nfs/dbraw/zinc/84/68/20/171846820.db2.gz IBMMANZZPBFJNC-RQJHMYQMSA-N 1 0 295.251 2.821 1 0 CFAFRO C[N@H+]1C[C@H]2CN(c3cncc(-c4ccccc4)c3)C[C@H]2C1 ZINC000040425351 174258911 /nfs/dbraw/zinc/25/89/11/174258911.db2.gz ZJMZMRZSCVONSZ-CALCHBBNSA-N 1 0 279.387 2.746 1 0 CFAFRO CCSc1ccccc1COc1c(C)[nH+]c(N)nc1N ZINC000045302273 175354796 /nfs/dbraw/zinc/35/47/96/175354796.db2.gz IMOKJUOZNLYQQL-UHFFFAOYSA-N 1 0 290.392 2.640 1 0 CFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)CCCC2 ZINC000045302405 175355029 /nfs/dbraw/zinc/35/50/29/175355029.db2.gz ZNKZKSGYLVVONE-UHFFFAOYSA-N 1 0 268.364 2.749 1 0 CFAFRO COc1ccc(O[C@@H](CC(C)C)[C@H]2CC[NH2+]C2)c(C)n1 ZINC000068247258 524984191 /nfs/dbraw/zinc/98/41/91/524984191.db2.gz SNNRWIBSGBMYRF-ZFWWWQNUSA-N 1 0 278.396 2.802 1 0 CFAFRO COc1ccc2c(c1)[C@]13C[C@@H](OC)C=C[C@@H]1CC[N@@H+]3CC2 ZINC000014558624 560222378 /nfs/dbraw/zinc/22/23/78/560222378.db2.gz FWXCNFQLKQCXQP-HFTRVMKXSA-N 1 0 285.387 2.743 1 0 biogenic,in-vitro CFAFRO C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@@H+]1C1CCC1 ZINC000040972791 581092286 /nfs/dbraw/zinc/09/22/86/581092286.db2.gz IGZLGFQFXDRWON-QGZVFWFLSA-N 1 0 298.390 2.525 1 0 CFAFRO [NH3+]CCNc1cc(-c2ccncc2)cc2cnccc21 ZINC000095560484 185008888 /nfs/dbraw/zinc/00/88/88/185008888.db2.gz CGIUQTLYFGDGTD-UHFFFAOYSA-N 1 0 264.332 2.667 1 0 CFAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1CCc1ccccc1)[N@@H+]2C ZINC000095607612 185016382 /nfs/dbraw/zinc/01/63/82/185016382.db2.gz VYZGOBOLWNADBI-NCOADZHNSA-N 1 0 287.403 2.891 1 0 CFAFRO CC1(C)O[C@@]2(C3CCCC3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543337 290851926 /nfs/dbraw/zinc/85/19/26/290851926.db2.gz OESCHGIKLKFRTF-BPUTZDHNSA-N 1 0 267.413 2.604 1 0 biogenic,in-vitro CFAFRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COCc1ccccc1 ZINC000013305052 372021709 /nfs/dbraw/zinc/02/17/09/372021709.db2.gz NQORPPOOEJKAEV-YQQAZPJKSA-N 1 0 277.408 2.827 1 0 CFAFRO c1csc(-c2ccccc2NCC2=[NH+]CCN2)c1 ZINC000013438343 170550208 /nfs/dbraw/zinc/55/02/08/170550208.db2.gz WOEAXPAQYOXTOS-UHFFFAOYSA-N 1 0 257.362 2.829 1 0 CFAFRO CCC[C@H]([NH3+])[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1 ZINC000013760490 170590011 /nfs/dbraw/zinc/59/00/11/170590011.db2.gz FRCRMOSICFMCIZ-XYJFISCASA-N 1 0 288.435 2.940 1 0 CFAFRO Cc1cccc2c1c(C)cn([C@H]1C[NH+]3CCC1CC3)c2=O ZINC000013832777 170602655 /nfs/dbraw/zinc/60/26/55/170602655.db2.gz UNBWFBRFMCIWTJ-INIZCTEOSA-N 1 0 282.387 2.885 1 0 CFAFRO [NH3+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1 ZINC000014947626 170649961 /nfs/dbraw/zinc/64/99/61/170649961.db2.gz SXNUOZWYDHUUKD-SFHVURJKSA-N 1 0 294.398 2.846 1 0 CFAFRO c1nc2ccccn2c1-c1cccc(NC[C@H]2CCC[NH2+]2)n1 ZINC000029043938 171584208 /nfs/dbraw/zinc/58/42/08/171584208.db2.gz AZERFJSJERMSDV-CYBMUJFWSA-N 1 0 293.374 2.560 1 0 CFAFRO CC(C)[C@H]1C[NH2+]C[C@H]2c3cccc(C(F)(F)F)c3C(=O)N21 ZINC000035271302 172092921 /nfs/dbraw/zinc/09/29/21/172092921.db2.gz KXGOSZXOKPHJFK-NEPJUHHUSA-N 1 0 298.308 2.830 1 0 CFAFRO Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]3C[N@H+](C)CC[C@H]23)cc1 ZINC000040655856 174365467 /nfs/dbraw/zinc/36/54/67/174365467.db2.gz XSTDZAMTGIEXQR-IXDOHACOSA-N 1 0 286.419 2.845 1 0 CFAFRO c1c2c(cc3c1C[N@H+]1CCC4=CCC[C@@H]3[C@@H]41)OCO2 ZINC000045301034 175354800 /nfs/dbraw/zinc/35/48/00/175354800.db2.gz VAQPSRCIHJPJEJ-BLLLJJGKSA-N 1 0 255.317 2.807 1 0 CFAFRO [NH3+]C[C@H](O)[C@H](c1ccccc1)n1ccc2cc(F)ccc21 ZINC000045299553 175355047 /nfs/dbraw/zinc/35/50/47/175355047.db2.gz DHLSZOUSVZEAKZ-IRXDYDNUSA-N 1 0 284.334 2.689 1 0 CFAFRO Cc1cc(Nc2ccccc2)nc(N2CCC[N@@H+](C)CC2)n1 ZINC000045351401 175361706 /nfs/dbraw/zinc/36/17/06/175361706.db2.gz MBMJYNHRXGDHMJ-UHFFFAOYSA-N 1 0 297.406 2.671 1 0 CFAFRO COC[C@H]1[C@@H]2C[NH2+]C[C@]12c1ccc(Cl)c(Cl)c1 ZINC000045357755 175362152 /nfs/dbraw/zinc/36/21/52/175362152.db2.gz RMFDASBXQBLDIL-OUJBWJOFSA-N 1 0 272.175 2.727 1 0 CFAFRO CCC[N@H+](CCCCNC(C)=O)C1Cc2ccccc2C1 ZINC000071287389 176109785 /nfs/dbraw/zinc/10/97/85/176109785.db2.gz AOMZLKZZYNTVAW-UHFFFAOYSA-N 1 0 288.435 2.782 1 0 CFAFRO O=C(c1ccc(F)cc1)N1CC[C@H]2[C@@H]1CC[N@@H+]2CC1CC1 ZINC000299843057 333187932 /nfs/dbraw/zinc/18/79/32/333187932.db2.gz LPTYMRCSRLAEGK-HOTGVXAUSA-N 1 0 288.366 2.525 1 0 CFAFRO Oc1ccc(C[C@@H]2CNCC[N@@H+]2CC2CCCCC2)cc1 ZINC000061711170 526344575 /nfs/dbraw/zinc/34/45/75/526344575.db2.gz ODTZNNLUNFYDMG-QGZVFWFLSA-N 1 0 288.435 2.789 3 0 CFAFRO C[NH+]1CCN(c2cc(-c3ccccc3Cl)ncn2)CC1 ZINC000004239278 536417873 /nfs/dbraw/zinc/41/78/73/536417873.db2.gz NLHILVMUFIBNJF-UHFFFAOYSA-N 1 0 288.782 2.549 1 0 CFAFRO [NH3+]Cc1cn(O)nc1-c1ccc(-c2ccccc2)cc1 ZINC000095598071 185015205 /nfs/dbraw/zinc/01/52/05/185015205.db2.gz BCAGUHVFVFTKBX-UHFFFAOYSA-N 1 0 265.316 2.913 1 0 CFAFRO CS(=O)(=O)c1ccc(-c2c[n+]3ccccc3s2)cc1 ZINC000169318498 188657238 /nfs/dbraw/zinc/65/72/38/188657238.db2.gz AJIUYAVULOQWBX-UHFFFAOYSA-N 1 0 290.389 2.557 1 0 CFAFRO C[NH2+][C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2 ZINC000169326699 188658747 /nfs/dbraw/zinc/65/87/47/188658747.db2.gz PIRYYIVTDIXSMQ-OAHLLOKOSA-N 1 0 269.344 2.789 1 0 CFAFRO c1[nH]nc2ccc(N3CC[NH2+]C[C@@H]3Cc3ccccc3)cc12 ZINC000043194158 134899074 /nfs/dbraw/zinc/89/90/74/134899074.db2.gz BLEJWKMRQPRJHY-KRWDZBQOSA-N 1 0 292.386 2.584 1 0 CFAFRO CSc1ccc(C(F)(F)F)cc1NCC1=[NH+]CCN1 ZINC000013473769 170554328 /nfs/dbraw/zinc/55/43/28/170554328.db2.gz GBSLCSDIFSTSOZ-UHFFFAOYSA-N 1 0 289.326 2.841 1 0 CFAFRO C[C@H](Oc1ccccc1-c1ccc(O)cc1)C1=[NH+]CCN1 ZINC000013585588 170566318 /nfs/dbraw/zinc/56/63/18/170566318.db2.gz LFMHROBTZOFVNB-LBPRGKRZSA-N 1 0 282.343 2.828 1 0 CFAFRO Oc1cccc([C@@]23C=C[C@H](O)C[C@H]2C[N@H+](CC2CC2)CC3)c1 ZINC000013650197 170573553 /nfs/dbraw/zinc/57/35/53/170573553.db2.gz JUBSDBJDLKODFS-WDSOQIARSA-N 1 0 299.414 2.683 1 0 CFAFRO O[C@H](COc1cccc2ccccc21)[C@H]1CCCC[NH2+]1 ZINC000026264304 171476846 /nfs/dbraw/zinc/47/68/46/171476846.db2.gz HDRKGMUPXWTLAN-HZPDHXFCSA-N 1 0 271.360 2.722 1 0 CFAFRO COc1cc2cccnc2c(NCC[NH2+]C(C)C)c1 ZINC000026476404 171486863 /nfs/dbraw/zinc/48/68/63/171486863.db2.gz FQQJQTRQANUZHB-UHFFFAOYSA-N 1 0 259.353 2.653 1 0 CFAFRO Cc1nn(C)c2c1C(c1ccccc1)=[NH+][C@@H](C)[C@@H](C)N2 ZINC000028105577 171548166 /nfs/dbraw/zinc/54/81/66/171548166.db2.gz XDCIGINZGLLDIJ-WDEREUQCSA-N 1 0 268.364 2.768 1 0 CFAFRO CCCn1c(C)nc2cc3c(cc21)[C@H]1C[C@@H]3C[NH2+]C1 ZINC000028527894 171562376 /nfs/dbraw/zinc/56/23/76/171562376.db2.gz SPWVDDOSSYRJLM-NEPJUHHUSA-N 1 0 255.365 2.929 1 0 CFAFRO Cc1cc(CC[C@@H]2CC[C@@H](CC[NH3+])O2)ccc1F ZINC000038264417 174138119 /nfs/dbraw/zinc/13/81/19/174138119.db2.gz TUZLHPUVXHTPCQ-KGLIPLIRSA-N 1 0 251.345 2.963 1 0 CFAFRO Fc1ccccc1CN1CCC[C@@H]([NH2+]C2CCC2)C1 ZINC000039557596 174170011 /nfs/dbraw/zinc/17/00/11/174170011.db2.gz URPVXMJOQFMLCQ-OAHLLOKOSA-N 1 0 262.372 2.932 3 0 CFAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1C ZINC000040394704 174252549 /nfs/dbraw/zinc/25/25/49/174252549.db2.gz VIHUCKRDYCSWQL-MSOLQXFVSA-N 1 0 284.403 2.753 1 0 CFAFRO C[C@H]1CC[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H]1[C@@]42CC[N@@H+]3C ZINC000040460532 174270327 /nfs/dbraw/zinc/27/03/27/174270327.db2.gz HFSORQLYAOTILI-XQKNVLJRSA-N 1 0 285.387 2.697 1 0 CFAFRO C[NH2+]CC[C@H]1CC[C@H](CCc2cc(F)ccc2OC)O1 ZINC000040901541 174429576 /nfs/dbraw/zinc/42/95/76/174429576.db2.gz NTTIJAHCUAQKMW-LSDHHAIUSA-N 1 0 281.371 2.924 1 0 in-vitro CFAFRO CC1=CC=CN2C[C@H](C(=O)c3ccccc3)C[NH+]=C12 ZINC000043063431 174961344 /nfs/dbraw/zinc/96/13/44/174961344.db2.gz AVFRYAJAXHYRRP-CQSZACIVSA-N 1 0 252.317 2.673 1 0 CFAFRO Cc1cc(-c2ccc3occ(CC[NH3+])c3c2)cnc1N ZINC000045228267 175333591 /nfs/dbraw/zinc/33/35/91/175333591.db2.gz SXTZOVRYOZUSSC-UHFFFAOYSA-N 1 0 267.332 2.887 1 0 CFAFRO COc1ccc2c(c1)C(=O)C(c1ccsc1)[N+]2=O ZINC000045254372 175336638 /nfs/dbraw/zinc/33/66/38/175336638.db2.gz QUDLZZQDQNBTQP-UHFFFAOYSA-N 1 0 259.286 2.584 1 0 CFAFRO C[C@H]([NH3+])C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000045338063 175360984 /nfs/dbraw/zinc/36/09/84/175360984.db2.gz JKOKSTSOSYXCTG-VVENHKBPSA-N 1 0 280.803 2.574 1 0 CFAFRO CO[C@H]1Cc2ccccc2C2(CCC([NH+](C)C)CC2)O1 ZINC000071331906 176125266 /nfs/dbraw/zinc/12/52/66/176125266.db2.gz QHESXFQVWOHXSA-ARWYELJZSA-N 1 0 275.392 2.931 1 0 CFAFRO COc1cccc(C[N@@H+]2C3C[C@H]4C[C@@H](C3)CC2(O)C4)c1 ZINC000072105517 176316187 /nfs/dbraw/zinc/31/61/87/176316187.db2.gz XQORBYAYEJTRQY-KWOWKCNFSA-N 1 0 273.376 2.778 1 0 CFAFRO O=C1CC[NH2+]C[C@H]1C(c1ccccc1)c1ccccc1 ZINC000072106698 176316506 /nfs/dbraw/zinc/31/65/06/176316506.db2.gz QQIYQMLCWKSFDN-MRXNPFEDSA-N 1 0 265.356 2.997 1 0 CFAFRO O=c1[nH]c2ccc(C[NH+]3CCCCC3)cc2n2cccc12 ZINC000043013744 581101178 /nfs/dbraw/zinc/10/11/78/581101178.db2.gz UDWQFEJAUMDIKH-UHFFFAOYSA-N 1 0 281.359 2.767 1 0 CFAFRO CCCCC1=[N+](C)CCc2cc(OC)c(OC)cc21 ZINC000096923185 185130882 /nfs/dbraw/zinc/13/08/82/185130882.db2.gz NXYSPBYCWULIDF-UHFFFAOYSA-N 1 0 262.373 2.882 1 0 CFAFRO C[N@@H+]1CC[C@@]2(Cc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927284 185131622 /nfs/dbraw/zinc/13/16/22/185131622.db2.gz GVSBGUZFIJPVRO-RBUKOAKNSA-N 1 0 295.382 2.969 1 0 CFAFRO Cc1ccc(C[C@H]2COc3ccccc3C2)c(N)[nH+]1 ZINC000091964945 180293577 /nfs/dbraw/zinc/29/35/77/180293577.db2.gz HXISAGFDLLLBES-LBPRGKRZSA-N 1 0 254.333 2.766 1 0 CFAFRO O[C@H]1C[C@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922547 170155822 /nfs/dbraw/zinc/15/58/22/170155822.db2.gz RKGINSSVMLCQKI-WBMJQRKESA-N 1 0 270.376 2.860 1 0 CFAFRO CC(=O)[C@@]1(c2ccccc2)CC2(CC[NH+](C)CC2)O[C@H]1C ZINC000006001634 170167165 /nfs/dbraw/zinc/16/71/65/170167165.db2.gz JAUMSTFBWCGJBW-YJBOKZPZSA-N 1 0 287.403 2.787 1 0 CFAFRO O[C@@]1(c2csc3ccccc32)C[NH+]2CCC1CC2 ZINC000013740309 170585173 /nfs/dbraw/zinc/58/51/73/170585173.db2.gz RMBLJEWEJPRIKX-HNNXBMFYSA-N 1 0 259.374 2.815 1 0 CFAFRO CC(C)C[NH+]1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000026152085 171473135 /nfs/dbraw/zinc/47/31/35/171473135.db2.gz OJHCPQNKMUFCAX-UHFFFAOYSA-N 1 0 273.376 2.890 1 0 CFAFRO CCc1ccc(O[C@@H](C)[C@@H](O)C[NH2+]C(C)(C)C)cc1 ZINC000028227907 171551848 /nfs/dbraw/zinc/55/18/48/171551848.db2.gz DWGXLLQFKBFURM-WFASDCNBSA-N 1 0 265.397 2.765 1 0 CFAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)c(F)c1)[NH2+]2 ZINC000028521665 171561437 /nfs/dbraw/zinc/56/14/37/171561437.db2.gz QDZIBQWKRRRXAL-CTHBEMJXSA-N 1 0 277.339 2.531 1 0 CFAFRO CC(C)[NH2+][C@@H](C)[C@@H](O)COc1cccc2occc21 ZINC000028767708 171573833 /nfs/dbraw/zinc/57/38/33/171573833.db2.gz ZFBWVIDHCPKVMH-AAEUAGOBSA-N 1 0 263.337 2.559 1 0 CFAFRO CC[NH2+]C1CN([C@H]2c3ccccc3COc3ccccc32)C1 ZINC000039236473 174166886 /nfs/dbraw/zinc/16/68/86/174166886.db2.gz FCIVANGZCVWPNQ-IBGZPJMESA-N 1 0 294.398 2.962 1 0 CFAFRO CCC[N@@H+]1CCCC[C@H]1c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040379639 174250460 /nfs/dbraw/zinc/25/04/60/174250460.db2.gz ZAYFJAYEEOETOQ-ZDUSSCGKSA-N 1 0 286.379 2.599 1 0 CFAFRO Cc1[nH+]c(N)nc(N)c1OCc1cccc2ccccc21 ZINC000045193049 175326905 /nfs/dbraw/zinc/32/69/05/175326905.db2.gz QSUHTDMEAYWTKB-UHFFFAOYSA-N 1 0 280.331 2.682 1 0 CFAFRO COc1cc2c(cc1O)CC[n+]1cc3cc(O)ccc3cc1-2 ZINC000045285013 175353704 /nfs/dbraw/zinc/35/37/04/175353704.db2.gz CNAJCISKXXZQMJ-UHFFFAOYSA-O 1 0 294.330 2.770 1 0 CFAFRO CC[C@@]12CC[N@H+](CC3CC3)C[C@@H]1Oc1c2cccc1O ZINC000045335917 175361008 /nfs/dbraw/zinc/36/10/08/175361008.db2.gz UUUPIUUFWWDTDL-RDJZCZTQSA-N 1 0 273.376 2.917 1 0 CFAFRO CC1=C(c2ccccc2)[N+](=O)C2(CCCCC2)N1O ZINC000019331613 276187398 /nfs/dbraw/zinc/18/73/98/276187398.db2.gz ZWTKKZYMJGZTOR-UHFFFAOYSA-N 1 0 258.321 2.631 1 0 CFAFRO CC(=O)O[C@H]1[C@@H]2CC[C@H]1CC[C@@H]2[NH+]1CCCCC1 ZINC000012655486 278222362 /nfs/dbraw/zinc/22/23/62/278222362.db2.gz WAAWXHBKTWLHRM-LJISPDSOSA-N 1 0 251.370 2.593 1 0 CFAFRO CCOC(=O)[C@@H](C)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000095556932 185009333 /nfs/dbraw/zinc/00/93/33/185009333.db2.gz MGNUTJXZFFVDDU-IINYFYTJSA-N 1 0 272.348 2.554 1 0 CFAFRO C[C@@]1(c2cccc(-c3cncnc3)c2)NC(=[NH2+])CCS1 ZINC000096906017 185127303 /nfs/dbraw/zinc/12/73/03/185127303.db2.gz JSYIAPKPQCPSGC-OAHLLOKOSA-N 1 0 284.388 2.810 1 0 CFAFRO C[C@]1(c2cccc(-c3cncnc3)c2)NC(=[NH2+])CCS1 ZINC000096906016 185128283 /nfs/dbraw/zinc/12/82/83/185128283.db2.gz JSYIAPKPQCPSGC-HNNXBMFYSA-N 1 0 284.388 2.810 1 0 CFAFRO O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1cnc2ccccc2c1 ZINC000103235773 185819533 /nfs/dbraw/zinc/81/95/33/185819533.db2.gz FHSVLLCILJZHDD-FICVDOATSA-N 1 0 282.343 2.675 1 0 CFAFRO C=C(/C=C/SC)[NH2+]CCCCNC(=O)/C=C/SC ZINC000103546935 290849385 /nfs/dbraw/zinc/84/93/85/290849385.db2.gz QUZZAZOISCQNFX-JMQWPVDRSA-N 1 0 286.466 2.740 1 0 biogenic,in-vitro CFAFRO C[C@@H]1C[N@H+](CC(C)(C)N2CCCCC2)CC[C@@]1(O)C1CC1 ZINC000091914507 180286275 /nfs/dbraw/zinc/28/62/75/180286275.db2.gz MOCIXZYMDYBDDQ-QAPCUYQASA-N 1 0 294.483 2.734 1 0 CFAFRO COc1ccc(N[C@H](C)CCC[NH3+])c2cccnc12 ZINC000169320049 188657976 /nfs/dbraw/zinc/65/79/76/188657976.db2.gz JBSNECMAFUHYCS-LLVKDONJSA-N 1 0 259.353 2.783 1 0 CFAFRO Cc1cccc(C)c1OCC[NH2+][C@@H]1CCCC[C@H]1O ZINC000073168605 374328865 /nfs/dbraw/zinc/32/88/65/374328865.db2.gz ZQEKJFLPOKNQMM-HUUCEWRRSA-N 1 0 263.381 2.575 1 0 CFAFRO OCC[C@]12[NH2+][C@H](Cc3ccccc31)[C@@H]1CCCC[C@@H]12 ZINC000000010568 169506069 /nfs/dbraw/zinc/50/60/69/169506069.db2.gz NDYRQXAREGWAOX-XBVQOTNRSA-N 1 0 257.377 2.599 1 0 CFAFRO CCC(=O)Nc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2n1 ZINC000000023433 169507813 /nfs/dbraw/zinc/50/78/13/169507813.db2.gz ORJIHHLJBCQRBS-UHFFFAOYSA-N 1 0 286.379 2.721 1 0 CFAFRO CC[NH2+]C[C@@](O)(Cn1c2ccccc2c2ccccc21)OC ZINC000205425978 382773580 /nfs/dbraw/zinc/77/35/80/382773580.db2.gz YSPZCVRDCQBWCV-SFHVURJKSA-N 1 0 298.386 2.739 2 0 CFAFRO COc1ccc([C@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)c(OC)c1 ZINC000004612911 169989667 /nfs/dbraw/zinc/98/96/67/169989667.db2.gz HKAXPSOXPITRAT-OIISXLGYSA-N 1 0 291.391 2.660 1 0 CFAFRO O[C@H]1c2[nH]c3ccccc3c2CC[N@H+]2CCCC[C@H]12 ZINC000006004835 170167376 /nfs/dbraw/zinc/16/73/76/170167376.db2.gz LOTZCVIDSNBKKE-GDBMZVCRSA-N 1 0 256.349 2.612 1 0 CFAFRO CCc1c(CN2CC[NH+](CC)CC2)csc1C ZINC000020514435 171231376 /nfs/dbraw/zinc/23/13/76/171231376.db2.gz OMYRGHUKLDCCRA-UHFFFAOYSA-N 1 0 252.427 2.756 1 0 CFAFRO CCCOc1cc(OC)c(C[C@@H]([NH3+])CC)cc1OC ZINC000029390090 171596412 /nfs/dbraw/zinc/59/64/12/171596412.db2.gz NMDBQRGHZUWCJF-LBPRGKRZSA-N 1 0 267.369 2.772 1 0 CFAFRO COC(=O)[C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCC[NH2+]1 ZINC000029481142 171600572 /nfs/dbraw/zinc/60/05/72/171600572.db2.gz UEKQNEDOUCYVGE-DLBZAZTESA-N 1 0 299.370 2.857 1 0 CFAFRO C[C@H](CCOC(=O)N(C)Cc1ccccc1)[NH+](C)C ZINC000040976967 174444655 /nfs/dbraw/zinc/44/46/55/174444655.db2.gz UJPISKKZQVLXEM-CYBMUJFWSA-N 1 0 264.369 2.595 1 0 CFAFRO OC12C[C@H]3CC(C[C@H](C3)C1)[N@@H+]2Cc1ccc(F)cc1 ZINC000072105055 176316055 /nfs/dbraw/zinc/31/60/55/176316055.db2.gz FKKAECOHQYDEIW-YPXDRJKUSA-N 1 0 261.340 2.909 1 0 CFAFRO COC1=CC(c2ccc[nH]2)=[NH+]C1=CNCCC(C)C ZINC000049111322 522648423 /nfs/dbraw/zinc/64/84/23/522648423.db2.gz OTWGLVDGDXPWNV-UVTDQMKNSA-N 1 0 259.353 2.825 1 0 CFAFRO NC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[NH2+]1 ZINC000064608329 526998774 /nfs/dbraw/zinc/99/87/74/526998774.db2.gz OUZYXOJONCTZTI-VXGBXAGGSA-N 1 0 287.190 2.704 1 0 in-vivo CFAFRO C=CC(=O)NC1=CC=C2N=CNC(=[NH+]c3cccc(C)c3)[C@@H]21 ZINC000040915483 581095210 /nfs/dbraw/zinc/09/52/10/581095210.db2.gz CWKHHWBULLPWMQ-INIZCTEOSA-N 1 0 292.342 2.547 1 0 CFAFRO c1cnc2cc(C3=C[C@H]4C[NH2+]C[C@@H](C3)C4)ccc2n1 ZINC000095574647 185010463 /nfs/dbraw/zinc/01/04/63/185010463.db2.gz HGGAFEZREIVLAZ-NWDGAFQWSA-N 1 0 251.333 2.643 1 0 CFAFRO [NH3+]Cc1cn(O)nc1-c1cccc(-c2ccccc2)c1 ZINC000095595459 185014412 /nfs/dbraw/zinc/01/44/12/185014412.db2.gz DQFCGBULSRIWGA-UHFFFAOYSA-N 1 0 265.316 2.913 1 0 CFAFRO CC(C)[NH2+]C[C@@H](O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000011617110 170428150 /nfs/dbraw/zinc/42/81/50/170428150.db2.gz IXLSSBPTUXEGSB-JJXSEGSLSA-N 1 0 271.445 2.823 1 0 CFAFRO Cc1nc2c(OCc3ccccc3)cccn2c1CC(N)=[NH2+] ZINC000028002014 171543290 /nfs/dbraw/zinc/54/32/90/171543290.db2.gz DYBBMVKAFAEWGZ-UHFFFAOYSA-N 1 0 294.358 2.700 1 0 CFAFRO CC(C)[NH2+]C[C@H](O)[C@H](C)Oc1ccc2ccccc2c1 ZINC000028229039 171551865 /nfs/dbraw/zinc/55/18/65/171551865.db2.gz ZBHSIFRWYRQAAI-GUYCJALGSA-N 1 0 273.376 2.966 1 0 CFAFRO Nc1ccc(-c2cncc([C@@H]3C[C@H]4CC[C@@H]3[NH2+]4)c2)cc1 ZINC000029123168 171586191 /nfs/dbraw/zinc/58/61/91/171586191.db2.gz KEUJFPCKMLEDQK-IKGGRYGDSA-N 1 0 265.360 2.939 1 0 CFAFRO COc1cccc2c1O[C@H]1CCC[C@@H]3C[N@H+](C)CC[C@]213 ZINC000038295119 174138813 /nfs/dbraw/zinc/13/88/13/174138813.db2.gz JVIMGZUQAPMHLS-PVUWLOKVSA-N 1 0 273.376 2.830 1 0 CFAFRO CC[NH2+]C1CN([C@@H]2c3ccccc3COc3ccccc32)C1 ZINC000039236472 174166767 /nfs/dbraw/zinc/16/67/67/174166767.db2.gz FCIVANGZCVWPNQ-LJQANCHMSA-N 1 0 294.398 2.962 1 0 CFAFRO CN1c2cscc2C(N2CC[NH2+]CC2)=Nc2ccccc21 ZINC000039241381 174167056 /nfs/dbraw/zinc/16/70/56/174167056.db2.gz VGKUFIZJBKVBLV-UHFFFAOYSA-N 1 0 298.415 2.813 1 0 CFAFRO Oc1ccc2cc3[n+](cc2c1)CCc1cc2c(cc1-3)OCO2 ZINC000040379008 174249507 /nfs/dbraw/zinc/24/95/07/174249507.db2.gz MYKPJLAVXDWNGI-UHFFFAOYSA-O 1 0 292.314 2.785 1 0 CFAFRO C[C@H](CCOC(=O)N(C)c1ccccc1)[NH+](C)C ZINC000040935626 174437203 /nfs/dbraw/zinc/43/72/03/174437203.db2.gz JFQBNMTYAMIENF-GFCCVEGCSA-N 1 0 250.342 2.600 1 0 CFAFRO CC1=CC=CC2=[NH+]C[C@@H](C(=O)c3ccccc3)CN12 ZINC000043015728 174943142 /nfs/dbraw/zinc/94/31/42/174943142.db2.gz HCCCXYXLHKNDRB-CQSZACIVSA-N 1 0 252.317 2.673 1 0 CFAFRO c1nc2ccccc2n1-c1ccnc(Nc2cc[nH+]cc2)n1 ZINC000045230226 175334256 /nfs/dbraw/zinc/33/42/56/175334256.db2.gz AAQXNIIKCCBYMH-UHFFFAOYSA-N 1 0 288.314 2.954 1 0 CFAFRO c1cc(C2=NCCO2)ccc1OCCC[NH+]1CCCCC1 ZINC000072179508 176334876 /nfs/dbraw/zinc/33/48/76/176334876.db2.gz HZEJDUONRSVLKB-UHFFFAOYSA-N 1 0 288.391 2.718 1 0 CFAFRO C=COCCC[NH2+]Cc1coc(-c2ccc(OC)cc2)n1 ZINC000072181701 176335312 /nfs/dbraw/zinc/33/53/12/176335312.db2.gz CWPPQOZHHIIKNG-UHFFFAOYSA-N 1 0 288.347 2.990 1 0 CFAFRO COC[C@@H](C)[NH2+]Cc1coc(-c2cccc(C)c2)n1 ZINC000072185379 176335666 /nfs/dbraw/zinc/33/56/66/176335666.db2.gz ZCOJCDFZYQLROC-GFCCVEGCSA-N 1 0 260.337 2.775 1 0 CFAFRO c1ccc(CCN2c3ccccc3C[C@H]2C2=[NH+]CCN2)cc1 ZINC000029340420 518203747 /nfs/dbraw/zinc/20/37/47/518203747.db2.gz MUVWVPJRKPGWFG-SFHVURJKSA-N 1 0 291.398 2.662 1 0 CFAFRO C[NH+](C)Cc1cc2c([nH]c(=O)c3cccc(O)c23)s1 ZINC000068267124 521892877 /nfs/dbraw/zinc/89/28/77/521892877.db2.gz NNRFUSBXQVBAEO-UHFFFAOYSA-N 1 0 274.345 2.510 1 0 in-vivo CFAFRO Nc1cc([C@@H]2CCC[NH2+]C2)nc2c(-c3cccs3)cnn21 ZINC000060327538 527460666 /nfs/dbraw/zinc/46/06/66/527460666.db2.gz WFRTXTYEVNAMFV-SNVBAGLBSA-N 1 0 299.403 2.507 1 0 CFAFRO c1ccc2c(c1)C[C@@H]1[NH2+]CCc3cc4c(c-2c31)OCO4 ZINC000014687784 571719752 /nfs/dbraw/zinc/71/97/52/571719752.db2.gz VZTUKBKUWSHDFM-ZDUSSCGKSA-N 1 0 265.312 2.825 1 0 endogenous,in-man CFAFRO c1ccc(Cc2ccc(OCCN3CC[NH2+]CC3)cc2)cc1 ZINC000022939567 581091972 /nfs/dbraw/zinc/09/19/72/581091972.db2.gz VRPNVHVTNVFZRU-UHFFFAOYSA-N 1 0 296.414 2.561 1 0 CFAFRO CC12CC34CN(C(N)=[NH2+])CC35CC1(C)C(C)(C5)C2(C)C4 ZINC000169332593 188659362 /nfs/dbraw/zinc/65/93/62/188659362.db2.gz FOBQGDGHXQVYIG-UHFFFAOYSA-N 1 0 273.424 2.808 1 0 CFAFRO C[C@H]1CCC[C@H](C)N1C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] ZINC000026964338 171503966 /nfs/dbraw/zinc/50/39/66/171503966.db2.gz LLMMBFHXEMHNDE-KJGCVMFHSA-N 1 0 286.419 2.693 1 0 CFAFRO CCCN(CCC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] ZINC000026960458 171504280 /nfs/dbraw/zinc/50/42/80/171504280.db2.gz GGRBZIQYFCKSOC-NVXWUHKLSA-N 1 0 274.408 2.552 1 0 CFAFRO Cc1cc(-c2ccccc2)nnc1NCCCC[NH3+] ZINC000027627018 171524489 /nfs/dbraw/zinc/52/44/89/171524489.db2.gz IHGHYTVLKPZYEV-UHFFFAOYSA-N 1 0 256.353 2.603 1 0 CFAFRO Cc1nn(C)c2c1C(c1ccccc1)=[NH+]C[C@@H]1CCCCN21 ZINC000028099734 171547395 /nfs/dbraw/zinc/54/73/95/171547395.db2.gz GTVRBDXNWBDDGU-HNNXBMFYSA-N 1 0 294.402 2.938 1 0 CFAFRO CCC[NH+](CCC)[C@@H]1Cc2cnn3cccc(c23)C1 ZINC000029248050 171591811 /nfs/dbraw/zinc/59/18/11/171591811.db2.gz NGFQETPADWIYMH-HNNXBMFYSA-N 1 0 257.381 2.924 1 0 CFAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1F)n1ccc2ccccc21 ZINC000038236785 174137382 /nfs/dbraw/zinc/13/73/82/174137382.db2.gz OSJVAFCFAQCABQ-MSOLQXFVSA-N 1 0 298.361 2.950 1 0 CFAFRO C[C@H]([NH3+])CCCCNc1cc(O)cc2cccnc21 ZINC000040414125 174255113 /nfs/dbraw/zinc/25/51/13/174255113.db2.gz SPPDUFUXVAOVQC-NSHDSACASA-N 1 0 259.353 2.870 1 0 CFAFRO Cc1ccc(C(=O)[C@H]2C[NH+]=C3C=CC=C(C)N3C2)cc1 ZINC000043016020 174942813 /nfs/dbraw/zinc/94/28/13/174942813.db2.gz SGAZRZRRCAVLNJ-HNNXBMFYSA-N 1 0 266.344 2.982 1 0 CFAFRO CCN(CC)c1ccc(C(=O)Cn2ccc(=[NH2+])cc2)cc1 ZINC000045167032 175319406 /nfs/dbraw/zinc/31/94/06/175319406.db2.gz GFUHZWGJHYSPQC-UHFFFAOYSA-N 1 0 283.375 2.697 1 0 CFAFRO Cc1cn(C2=[NH+][C@@H](c3ccccc3)C=C(C)N2)nc1C ZINC000045283804 175353581 /nfs/dbraw/zinc/35/35/81/175353581.db2.gz QMTQSPMSNQHEHM-OAHLLOKOSA-N 1 0 266.348 2.952 1 0 CFAFRO Cc1cn(C2=[NH+][C@H](c3ccccc3)C=C(C)N2)nc1C ZINC000045283802 175353734 /nfs/dbraw/zinc/35/37/34/175353734.db2.gz QMTQSPMSNQHEHM-HNNXBMFYSA-N 1 0 266.348 2.952 1 0 CFAFRO COc1ccc2c(c1)oc1c2C[n+]2ccc(C)cc2NC1=O ZINC000045336776 175361000 /nfs/dbraw/zinc/36/10/00/175361000.db2.gz HAOASBYBGCGIFJ-UHFFFAOYSA-O 1 0 295.318 2.651 1 0 CFAFRO Fc1cccc(-c2cncc(C[NH2+]C3CC3)n2)c1F ZINC000071333493 176126048 /nfs/dbraw/zinc/12/60/48/176126048.db2.gz IGUYCJAGPGUVLQ-UHFFFAOYSA-N 1 0 261.275 2.674 1 0 CFAFRO Cn1ncc2c1C=COC21CC[NH+](Cc2ccccc2)CC1 ZINC000072118274 176319148 /nfs/dbraw/zinc/31/91/48/176319148.db2.gz WKAATZPYAHMPRH-UHFFFAOYSA-N 1 0 295.386 2.912 1 0 CFAFRO CCCNc1[nH+]cc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072125833 176320390 /nfs/dbraw/zinc/32/03/90/176320390.db2.gz NGVAFSPHMCTAFX-UHFFFAOYSA-N 1 0 286.310 2.776 1 0 CFAFRO CCOCCn1c2ccccc2nc1[C@H]1CCC[N@H+](C)C1 ZINC000049110815 520070769 /nfs/dbraw/zinc/07/07/69/520070769.db2.gz VWKIIEUSSJXADS-AWEZNQCLSA-N 1 0 287.407 2.882 1 0 CFAFRO C[C@H]1C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@H]2CCC[N@@H+]3C ZINC000085531083 560073293 /nfs/dbraw/zinc/07/32/93/560073293.db2.gz SIQKNJDHWYZFFT-NEULZYRMSA-N 1 0 272.392 2.514 1 0 biogenic,in-vitro CFAFRO CCOC(=O)[C@H](C)[C@@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000095556935 185009402 /nfs/dbraw/zinc/00/94/02/185009402.db2.gz MGNUTJXZFFVDDU-YGRLFVJLSA-N 1 0 272.348 2.554 1 0 CFAFRO CC(=O)Nc1nc(CCc2ccc(NC=[NH2+])cc2)cs1 ZINC000095582075 185011539 /nfs/dbraw/zinc/01/15/39/185011539.db2.gz VBSRRIQNWQNSAB-UHFFFAOYSA-N 1 0 288.376 2.906 1 0 CFAFRO [NH3+]CCSCCCc1c[nH]c2c1cccc2F ZINC000095603960 185015446 /nfs/dbraw/zinc/01/54/46/185015446.db2.gz GEYRPCLYYYKUPW-UHFFFAOYSA-N 1 0 252.358 2.932 1 0 CFAFRO CC(C)[NH+](CCn1c(=O)ccc2cccnc21)C(C)C ZINC000169336354 188659145 /nfs/dbraw/zinc/65/91/45/188659145.db2.gz NUAWZJHXTTWCPG-UHFFFAOYSA-N 1 0 273.380 2.515 1 0 CFAFRO CC[C@]1(c2ccc(O)cc2)OC[C@H]([C@@H]2CCCC[NH2+]2)O1 ZINC000013453458 170551618 /nfs/dbraw/zinc/55/16/18/170551618.db2.gz VTHRMJDAAJJKMS-XHSDSOJGSA-N 1 0 277.364 2.513 1 0 CFAFRO CCC[NH+](CCC)[C@H]1CCn2ncc(Cl)c2C1 ZINC000013672669 170576142 /nfs/dbraw/zinc/57/61/42/170576142.db2.gz SHBKBFYVWDZZMP-NSHDSACASA-N 1 0 255.793 2.973 1 0 CFAFRO C[N@@H+]1CCc2ccccc2Cc2cc(N)c(O)cc2CC1 ZINC000013684095 170577676 /nfs/dbraw/zinc/57/76/76/170577676.db2.gz MUNUWDYLOYQPCC-UHFFFAOYSA-N 1 0 282.387 2.596 1 0 CFAFRO C[NH+](C)CCNC(=O)c1cc2c(cn1)sc1ccccc12 ZINC000026838137 171500883 /nfs/dbraw/zinc/50/08/83/171500883.db2.gz FMYYBGRNYMSMIH-UHFFFAOYSA-N 1 0 299.399 2.741 1 0 CFAFRO Cc1cc(Br)cc(C)c1O[C@@H](C)C1=[NH+]CCN1 ZINC000027715986 171530311 /nfs/dbraw/zinc/53/03/11/171530311.db2.gz GJRGYCIJSXSSQL-JTQLQIEISA-N 1 0 297.196 2.835 1 0 CFAFRO C[C@H]1C[NH+]=C(N(C)C)N1CCCC1CCCCC1 ZINC000036386714 172628847 /nfs/dbraw/zinc/62/88/47/172628847.db2.gz UMHZAQWCXANGHQ-ZDUSSCGKSA-N 1 0 251.418 2.969 3 0 CFAFRO CC1(C)C=C(c2nc3cc(C(N)=O)ccc3[nH]2)CC(C)(C)[NH2+]1 ZINC000040899287 174429130 /nfs/dbraw/zinc/42/91/30/174429130.db2.gz JDLXENDUYZAIAU-UHFFFAOYSA-N 1 0 298.390 2.596 1 0 CFAFRO CC(C)C[C@]1(C(=O)c2ccc3n[nH]cc3c2)CCC[NH2+]1 ZINC000058591083 519422843 /nfs/dbraw/zinc/42/28/43/519422843.db2.gz HXVMFBSINMZKRO-INIZCTEOSA-N 1 0 271.364 2.914 1 0 CFAFRO C[C@H]1C[C@H](C)C[NH+](C[C@@H](O)COCc2ccccc2)C1 ZINC000012169896 371947971 /nfs/dbraw/zinc/94/79/71/371947971.db2.gz ULKRONYQGUYPJU-YQQAZPJKSA-N 1 0 277.408 2.542 1 0 CFAFRO [NH2+]=C1NC[C@H](c2ccccc2)N1CCc1cccc(F)c1 ZINC000013662132 170575044 /nfs/dbraw/zinc/57/50/44/170575044.db2.gz YRMPCBTVONYZRS-MRXNPFEDSA-N 1 0 283.350 2.740 3 0 CFAFRO COc1cc(CCc2ccccc2)c(OC)cc1CC[NH3+] ZINC000013809595 170596434 /nfs/dbraw/zinc/59/64/34/170596434.db2.gz YIMMOGDNQSRZTF-UHFFFAOYSA-N 1 0 285.387 2.990 1 0 CFAFRO CC(C)N(C(=O)[C@]1(c2ccccc2)C[C@H]1C[NH3+])C(C)C ZINC000026961207 171504260 /nfs/dbraw/zinc/50/42/60/171504260.db2.gz YNXFZOVYRWOMIR-RDJZCZTQSA-N 1 0 274.408 2.548 1 0 CFAFRO CCOc1cc(NC2(CCC[NH3+])CC2)c2ncccc2n1 ZINC000028826046 171577184 /nfs/dbraw/zinc/57/71/84/171577184.db2.gz CJZGQSYESCZGPC-UHFFFAOYSA-N 1 0 286.379 2.712 1 0 CFAFRO C[C@@H]1N(O)[C@@H](c2ccccc2)C(c2ccccc2)[N+]1=O ZINC000031872054 171652507 /nfs/dbraw/zinc/65/25/07/171652507.db2.gz RZHJTANZVWNKCT-DOMZBBRYSA-N 1 0 268.316 2.778 1 0 CFAFRO COc1cc2cc[nH+]c3ccn(C)c(c1OC(C)=O)c23 ZINC000039023090 174161104 /nfs/dbraw/zinc/16/11/04/174161104.db2.gz UFIDUVNUKYFBPG-UHFFFAOYSA-N 1 0 270.288 2.660 1 0 CFAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(C(C)C)cc1 ZINC000045187188 175326447 /nfs/dbraw/zinc/32/64/47/175326447.db2.gz RJQPQBNJVHZABT-UHFFFAOYSA-N 1 0 256.353 2.994 1 0 CFAFRO COc1ccc([C@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)cc1OC ZINC000003995518 295251204 /nfs/dbraw/zinc/25/12/04/295251204.db2.gz IWVGVUFXHMKTRI-XYPHTWIQSA-N 1 0 291.391 2.660 1 0 CFAFRO CC(C)C[C@@]1(C(=O)c2ccc3n[nH]cc3c2)CCC[NH2+]1 ZINC000062225352 519285470 /nfs/dbraw/zinc/28/54/70/519285470.db2.gz HXVMFBSINMZKRO-MRXNPFEDSA-N 1 0 271.364 2.914 1 0 CFAFRO c1ccc(CCC[NH+]2CCN(c3cccnc3)CC2)cc1 ZINC000049112002 526463715 /nfs/dbraw/zinc/46/37/15/526463715.db2.gz SENQJQAENBTXOV-UHFFFAOYSA-N 1 0 281.403 2.836 1 0 CFAFRO Nc1cncc(-c2ccccc2O[C@H]2C[C@H]3C[C@@H]2C[NH2+]C3)c1 ZINC000058468645 527537217 /nfs/dbraw/zinc/53/72/17/527537217.db2.gz FBNWGQBXLLCHJM-DFHBCGBQSA-N 1 0 295.386 2.708 1 0 CFAFRO C[NH2+][C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1 ZINC000084671026 178912181 /nfs/dbraw/zinc/91/21/81/178912181.db2.gz NCAHDEYGELPFIO-GFCCVEGCSA-N 1 0 291.782 2.564 1 0 CFAFRO OC1(c2ccc(F)cc2)CC[NH+](Cc2cccnc2)CC1 ZINC000004924684 170041707 /nfs/dbraw/zinc/04/17/07/170041707.db2.gz VOBOMVFWMDLLDR-UHFFFAOYSA-N 1 0 286.350 2.704 3 0 CFAFRO C[NH+](C)CCCn1nnc2cccc3cccc1c32 ZINC000005809585 170141990 /nfs/dbraw/zinc/14/19/90/170141990.db2.gz NGBZZKMHZPKCKV-UHFFFAOYSA-N 1 0 254.337 2.536 1 0 CFAFRO CC[C@]1(c2cccc(O)c2)OC[C@H]([C@@H]2CCCC[NH2+]2)O1 ZINC000013453453 170551582 /nfs/dbraw/zinc/55/15/82/170551582.db2.gz UYAARRWROFVOEO-XHSDSOJGSA-N 1 0 277.364 2.513 1 0 CFAFRO CCCC[n+]1cccc2c1CC[C@H]1[C@H](O)CCC[C@H]21 ZINC000026285269 171478376 /nfs/dbraw/zinc/47/83/76/171478376.db2.gz AMVOCAFZNUMROI-FRFSOERESA-N 1 0 260.401 2.965 1 0 CFAFRO COc1cccc(C(=O)N(C)[C@@H]2CCCC[C@@H]2[NH+](C)C)c1 ZINC000027624005 171524703 /nfs/dbraw/zinc/52/47/03/171524703.db2.gz NBUGICWZAWRVES-JKSUJKDBSA-N 1 0 290.407 2.640 1 0 CFAFRO Cc1cccc(CN([C@H]2CC[NH2+]C2)C2CCOCC2)c1C ZINC000028948809 171581583 /nfs/dbraw/zinc/58/15/83/171581583.db2.gz BGSBHLAICAANSC-SFHVURJKSA-N 1 0 288.435 2.646 1 0 CFAFRO CCC[NH+]1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000029565066 171604147 /nfs/dbraw/zinc/60/41/47/171604147.db2.gz QHUHACVRAIULSO-UHFFFAOYSA-N 1 0 259.349 2.644 1 0 CFAFRO COc1cccc2c1O[C@H]1CCC[C@H]3C[N@H+](C)CC[C@]213 ZINC000038285630 174138885 /nfs/dbraw/zinc/13/88/85/174138885.db2.gz JVIMGZUQAPMHLS-NUTKFTJISA-N 1 0 273.376 2.830 1 0 CFAFRO c1ccc(-c2nonc2SC2CC[NH2+]CC2)cc1 ZINC000039022501 174161428 /nfs/dbraw/zinc/16/14/28/174161428.db2.gz OFFVOKPMWSHQKQ-UHFFFAOYSA-N 1 0 261.350 2.581 1 0 CFAFRO C[C@@H]1CC(=O)C[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]13 ZINC000040374166 174249157 /nfs/dbraw/zinc/24/91/57/174249157.db2.gz QTMXUFYDRJEECW-INXYXQHBSA-N 1 0 285.387 2.505 1 0 CFAFRO Nc1cccc(Nc2[nH]cc(-c3cccnc3)[nH+]2)c1 ZINC000040421583 174257985 /nfs/dbraw/zinc/25/79/85/174257985.db2.gz UUOGISXVVLHEHX-UHFFFAOYSA-N 1 0 251.293 2.798 1 0 CFAFRO Cc1[nH+]c(N)nc(N)c1-c1cc(Cl)c(N)c(Cl)c1 ZINC000045193137 175326785 /nfs/dbraw/zinc/32/67/85/175326785.db2.gz GFTAALLRHJZQOG-UHFFFAOYSA-N 1 0 284.150 2.505 1 0 CFAFRO O[C@H]1N[N+](C23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1 ZINC000045338452 175360744 /nfs/dbraw/zinc/36/07/44/175360744.db2.gz JNJMMWZYUDUZAK-AIWVUANBSA-N 1 0 299.398 2.636 1 0 CFAFRO C[C@H]([NH3+])C(=O)Nc1ccccc1-c1nc2ccccc2o1 ZINC000071316800 176121917 /nfs/dbraw/zinc/12/19/17/176121917.db2.gz LZJQEQARCNVNDT-JTQLQIEISA-N 1 0 281.315 2.781 1 0 CFAFRO COc1cc(F)ccc1-c1cncc(C[NH2+]C2CCC2)n1 ZINC000071340301 176130440 /nfs/dbraw/zinc/13/04/40/176130440.db2.gz OQPJQHPICGWISK-UHFFFAOYSA-N 1 0 287.338 2.933 1 0 CFAFRO Cc1ccccc1-c1ccc2c(c1)C[NH2+]Cc1cnnn1-2 ZINC000072137653 176322825 /nfs/dbraw/zinc/32/28/25/176322825.db2.gz GEJBSBRMOUJFFJ-UHFFFAOYSA-N 1 0 276.343 2.846 3 0 CFAFRO C[NH2+]Cc1nc2ccc(Cl)cc2c(-c2ccc[nH]2)n1 ZINC000072137593 176323037 /nfs/dbraw/zinc/32/30/37/176323037.db2.gz NVDBQXWENSMZDM-UHFFFAOYSA-N 1 0 272.739 2.998 1 0 CFAFRO Cc1ccc(N2C(=O)[C@@H]([NH3+])[C@H]2/C=C/c2ccccc2)cc1 ZINC000072177824 176334158 /nfs/dbraw/zinc/33/41/58/176334158.db2.gz KRVBWKLPHHPOMI-FPRCLYBRSA-N 1 0 278.355 2.751 1 0 CFAFRO COC[C@H](C)[NH2+]Cc1coc(-c2cccc(C)c2)n1 ZINC000072185378 176335693 /nfs/dbraw/zinc/33/56/93/176335693.db2.gz ZCOJCDFZYQLROC-LBPRGKRZSA-N 1 0 260.337 2.775 1 0 CFAFRO CCOC(=O)[C@H](C)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000095556933 185009453 /nfs/dbraw/zinc/00/94/53/185009453.db2.gz MGNUTJXZFFVDDU-QMTHXVAHSA-N 1 0 272.348 2.554 1 0 CFAFRO [NH3+]CCNc1nc(-c2ccncc2)cc2ccccc21 ZINC000095559253 185009787 /nfs/dbraw/zinc/00/97/87/185009787.db2.gz CMPYJCKDXNDOGF-UHFFFAOYSA-N 1 0 264.332 2.667 1 0 CFAFRO CC(C)Oc1cncc(C2=C[C@@H]3C[NH2+]C[C@H](C2)C3)c1 ZINC000095579261 185011339 /nfs/dbraw/zinc/01/13/39/185011339.db2.gz LYGZRGMHPFAAMR-OLZOCXBDSA-N 1 0 258.365 2.882 1 0 CFAFRO COc1ccc(-c2ccc3c(c2)C[NH2+]Cc2cnnn2-3)cc1 ZINC000095600576 185015151 /nfs/dbraw/zinc/01/51/51/185015151.db2.gz PHHBKNYXGAPFHR-UHFFFAOYSA-N 1 0 292.342 2.546 3 0 CFAFRO O=C1O[C@@]2(CN1c1ccc3ccoc3c1)C[NH+]1CCC2CC1 ZINC000095607758 185015922 /nfs/dbraw/zinc/01/59/22/185015922.db2.gz KEKXYUQHGRWAJR-QGZVFWFLSA-N 1 0 298.342 2.854 1 0 CFAFRO Cc1cccc(C)c1C[C@@H](NCC[NH3+])OC(C)(C)C ZINC000205471724 397616289 /nfs/dbraw/zinc/61/62/89/397616289.db2.gz VOBQKJQIHCYPHD-HNNXBMFYSA-N 1 0 264.413 2.535 2 0 CFAFRO CCOC(=O)[C@@H](C(C)C)[C@H]([NH3+])Cc1ccc(F)cc1 ZINC000002944921 169845574 /nfs/dbraw/zinc/84/55/74/169845574.db2.gz UTBUMZRCKSPAIC-KGLIPLIRSA-N 1 0 267.344 2.531 3 0 CFAFRO C[C@@H](O)[C@@]1(c2ccccc2)CC2(CC[NH+](C)CC2)O[C@H]1C ZINC000003592347 169899967 /nfs/dbraw/zinc/89/99/67/169899967.db2.gz UASPIUVEJABWPP-VKJFTORMSA-N 1 0 289.419 2.578 1 0 CFAFRO CC1=C[C@H](C)[C@@H](C)N(CC2=[NH+]CCN2)c2ccccc21 ZINC000005551466 170112304 /nfs/dbraw/zinc/11/23/04/170112304.db2.gz JPTHAHKJDYSVKJ-GXTWGEPZSA-N 1 0 269.392 2.936 1 0 CFAFRO Clc1ccc(OC[C@H]2[NH2+]C3CCC2CC3)cn1 ZINC000006040315 170170720 /nfs/dbraw/zinc/17/07/20/170170720.db2.gz ATEUAWKVNGEVRY-RTYFJBAXSA-N 1 0 252.745 2.644 1 0 CFAFRO CC(C)[C@H]1Cn2c(=O)[nH]c3cc(Cl)cc(c32)C[NH2+]1 ZINC000006486994 170205457 /nfs/dbraw/zinc/20/54/57/170205457.db2.gz ALFZPAWCNXVOHG-LLVKDONJSA-N 1 0 265.744 2.523 1 0 CFAFRO Nc1sc2c(c1C(=O)c1ccccc1Cl)CC[NH2+]C2 ZINC000013442660 170550581 /nfs/dbraw/zinc/55/05/81/170550581.db2.gz YLRJNIHUKQLSLB-UHFFFAOYSA-N 1 0 292.791 2.860 1 0 CFAFRO Fc1ncc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cc1Br ZINC000013491714 170556348 /nfs/dbraw/zinc/55/63/48/170556348.db2.gz HREHVDXXFVARNZ-QXFUBDJGSA-N 1 0 271.133 2.591 1 0 CFAFRO CC(C)N(C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+])C(C)C ZINC000026961194 171503976 /nfs/dbraw/zinc/50/39/76/171503976.db2.gz YNXFZOVYRWOMIR-NVXWUHKLSA-N 1 0 274.408 2.548 1 0 CFAFRO CCC[NH+](CCC)CCc1ccc(O)c2c1CC(=O)N2C ZINC000028010345 171544419 /nfs/dbraw/zinc/54/44/19/171544419.db2.gz DVMXWEQYWQEDNO-UHFFFAOYSA-N 1 0 290.407 2.576 1 0 CFAFRO C[C@H](C[NH+]1CCCC1)Oc1cccc2ccc(N)nc21 ZINC000028390406 171557773 /nfs/dbraw/zinc/55/77/73/171557773.db2.gz VYWGUEOIYCTONK-GFCCVEGCSA-N 1 0 271.364 2.680 1 0 CFAFRO CCN(CC)C(=O)[C@@]1(c2ccc3occc3c2)C[C@H]1C[NH3+] ZINC000029046766 171584341 /nfs/dbraw/zinc/58/43/41/171584341.db2.gz YKZNMHWYVVPEPW-WMLDXEAASA-N 1 0 286.375 2.518 1 0 CFAFRO Nc1cccc(-c2cncc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)c2)c1 ZINC000029123171 171586067 /nfs/dbraw/zinc/58/60/67/171586067.db2.gz WTYKEOIVVOXLGZ-ZACQAIPSSA-N 1 0 265.360 2.939 1 0 CFAFRO [NH3+]C[C@H]1C[C@]1(C(=O)Nc1ccccc1)c1ccccc1 ZINC000029127673 171587424 /nfs/dbraw/zinc/58/74/24/171587424.db2.gz CBSPAZYMJJLPIY-PBHICJAKSA-N 1 0 266.344 2.542 1 0 CFAFRO CC(C)CCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142545 174134293 /nfs/dbraw/zinc/13/42/93/174134293.db2.gz UJEMSDFRBIBVSI-UHFFFAOYSA-N 1 0 286.423 2.834 1 0 CFAFRO FC(F)(F)c1cccc(N2CC[C@H]3C[NH2+]C[C@H]32)c1 ZINC000038157686 174135129 /nfs/dbraw/zinc/13/51/29/174135129.db2.gz ZEFKXSVTCBAESN-JOYOIKCWSA-N 1 0 256.271 2.504 1 0 CFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(C)c1C ZINC000040392370 174252380 /nfs/dbraw/zinc/25/23/80/174252380.db2.gz BLWMSZSENYHERE-RBUKOAKNSA-N 1 0 297.398 2.930 1 0 CFAFRO C[C@@H]1CC(=O)NN=C1c1ccc(N(C)c2cc[nH+]cc2)cc1 ZINC000040503797 174300781 /nfs/dbraw/zinc/30/07/81/174300781.db2.gz OEKLJQOELHPUMX-GFCCVEGCSA-N 1 0 294.358 2.710 1 0 CFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@H]1Cc1ccccc1C ZINC000040836216 174418550 /nfs/dbraw/zinc/41/85/50/174418550.db2.gz IOEFEBQWPLLQHN-RTBURBONSA-N 1 0 281.399 2.828 1 0 CFAFRO Cc1ccccc1O[C@@H]1c2ccccc2CO[C@@H]1C[NH3+] ZINC000040975176 174444027 /nfs/dbraw/zinc/44/40/27/174444027.db2.gz BHTUHPLMWNGSLY-IAGOWNOFSA-N 1 0 269.344 2.973 1 0 CFAFRO C[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 ZINC000045337349 175360777 /nfs/dbraw/zinc/36/07/77/175360777.db2.gz YJGCPECYFYQVAQ-UHFFFAOYSA-O 1 0 262.130 2.908 1 0 CFAFRO C[C@@H]([NH3+])C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 ZINC000045338065 175360989 /nfs/dbraw/zinc/36/09/89/175360989.db2.gz JKOKSTSOSYXCTG-XTERUONKSA-N 1 0 280.803 2.574 1 0 CFAFRO c1cc2cc(N3CC[NH2+]C[C@@H]3Cc3ccccc3)cnc2[nH]1 ZINC000053295150 526448683 /nfs/dbraw/zinc/44/86/83/526448683.db2.gz YXKXFXIRENCHSD-INIZCTEOSA-N 1 0 292.386 2.584 1 0 CFAFRO CC[C@@H]1CCC2=C[C@@H]3C(C(F)(F)F)=CC(=O)N[C@@H]3C=C2[NH2+]1 ZINC000101113939 581093828 /nfs/dbraw/zinc/09/38/28/581093828.db2.gz CBBKASYECJYSCB-GIPNMCIBSA-N 1 0 298.308 2.576 1 0 CFAFRO C=CC(=O)NC1=CC=C2N=CNC(=[NH+]c3cccc(C)c3)[C@H]21 ZINC000040915481 581095246 /nfs/dbraw/zinc/09/52/46/581095246.db2.gz CWKHHWBULLPWMQ-MRXNPFEDSA-N 1 0 292.342 2.547 1 0 CFAFRO [NH3+]CCN1C(=O)S/C(=C\CCC2CCCCC2)C1=O ZINC000082149700 177924203 /nfs/dbraw/zinc/92/42/03/177924203.db2.gz GJZDCJHUYUBGHJ-WQLSENKSSA-N 1 0 282.409 2.885 1 0 CFAFRO COc1cc(C2=C[C@@H]3C[NH2+]C[C@H](C2)C3)cnc1Cl ZINC000095578088 185011490 /nfs/dbraw/zinc/01/14/90/185011490.db2.gz IMWUFTIDVKJBTJ-ZJUUUORDSA-N 1 0 264.756 2.756 1 0 CFAFRO COc1ccc(O[C@H](CC(C)C)[C@@H]2CC[NH2+]C2)c(C)n1 ZINC000096929396 185132146 /nfs/dbraw/zinc/13/21/46/185132146.db2.gz SNNRWIBSGBMYRF-UKRRQHHQSA-N 1 0 278.396 2.802 1 0 CFAFRO COc1cc(NCC[C@@H](C)[NH3+])c2nccc(C)c2c1OC ZINC000084689607 178915885 /nfs/dbraw/zinc/91/58/85/178915885.db2.gz YQBVLUHZIZEFMW-LLVKDONJSA-N 1 0 289.379 2.710 1 0 CFAFRO c1ccc(N2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000003998529 371827823 /nfs/dbraw/zinc/82/78/23/371827823.db2.gz MVECBLIDFXQFDF-UXLLHSPISA-N 1 0 256.393 2.997 1 0 CFAFRO C[C@H](CC[NH+](C)C)Nc1cc(O)cc2cccnc21 ZINC000000000148 169502693 /nfs/dbraw/zinc/50/26/93/169502693.db2.gz BSFODEXXVBBYOC-LLVKDONJSA-N 1 0 259.353 2.693 1 0 CFAFRO O=C(Nc1ccc(Cl)cc1)O[C@@H]1C[NH+]2CCC1CC2 ZINC000000129809 169546714 /nfs/dbraw/zinc/54/67/14/169546714.db2.gz KHINMWCEXQIYHR-CYBMUJFWSA-N 1 0 280.755 2.983 3 0 CFAFRO O=[N+]1C(c2cc3ccccc3o2)=CN(O)[C@H]2CCCC[C@H]21 ZINC000101183422 285410436 /nfs/dbraw/zinc/41/04/36/285410436.db2.gz PEQPGPBZDAYBSK-QWHCGFSZSA-N 1 0 284.315 2.638 1 0 CFAFRO O[C@@H]1C[C@H]2CCC[N@H+](C2)CCc2c3ccccc3[nH]c21 ZINC000005922546 170155998 /nfs/dbraw/zinc/15/59/98/170155998.db2.gz RKGINSSVMLCQKI-MLGOLLRUSA-N 1 0 270.376 2.860 1 0 CFAFRO COc1ccc([C@@]2(CC(C)C)CC[NH2+]C2)cc1OC ZINC000005923712 170156031 /nfs/dbraw/zinc/15/60/31/170156031.db2.gz IJPVLZBIZWUIEY-MRXNPFEDSA-N 1 0 263.381 2.981 1 0 CFAFRO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000006522704 170209566 /nfs/dbraw/zinc/20/95/66/170209566.db2.gz MMKZDDDDODERSJ-FXUDXRNXSA-N 1 0 273.376 2.734 1 0 CFAFRO Cc1ccoc1-c1ccccc1OCC1=[NH+]CCN1 ZINC000013437854 170550075 /nfs/dbraw/zinc/55/00/75/170550075.db2.gz RKVMBHNDKVMNKU-UHFFFAOYSA-N 1 0 256.305 2.636 1 0 CFAFRO CC(C)[NH2+][C@@H](C)[C@H](O)COc1ccc2ccccc2c1 ZINC000028766246 171573767 /nfs/dbraw/zinc/57/37/67/171573767.db2.gz PZPAJMWFOHJPAQ-SUMWQHHRSA-N 1 0 273.376 2.966 1 0 CFAFRO CCN(CC)C(=O)[C@]1(c2ccc3ccccc3c2)C[C@@H]1C[NH3+] ZINC000028819393 171575933 /nfs/dbraw/zinc/57/59/33/171575933.db2.gz WBXNOUNNTQJATK-MJGOQNOKSA-N 1 0 296.414 2.925 1 0 CFAFRO Cc1sc2ncc(Cl)cc2c1C1=[NH+]CCN1 ZINC000028871794 171578745 /nfs/dbraw/zinc/57/87/45/171578745.db2.gz BGHIEZABPLMCBR-UHFFFAOYSA-N 1 0 251.742 2.608 1 0 CFAFRO Cc1cc(CC[C@@H]2CC[C@H](CC[NH3+])O2)ccc1F ZINC000038264413 174138312 /nfs/dbraw/zinc/13/83/12/174138312.db2.gz TUZLHPUVXHTPCQ-ZIAGYGMSSA-N 1 0 251.345 2.963 1 0 CFAFRO CC(C)C1OCC([C@@H](c2ccccc2)[NH+](C)C)CO1 ZINC000039215625 174166139 /nfs/dbraw/zinc/16/61/39/174166139.db2.gz AFYCNPUKSYWCLY-HWOWSKLDSA-N 1 0 263.381 2.934 1 0 CFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040380100 174250281 /nfs/dbraw/zinc/25/02/81/174250281.db2.gz YIEXSVBTWQZEGZ-ZWKOTPCHSA-N 1 0 283.371 2.622 1 0 CFAFRO NC(=[NH2+])c1ccc(-c2nc3ccc(N)cc3s2)cc1 ZINC000045365319 175362402 /nfs/dbraw/zinc/36/24/02/175362402.db2.gz NOPXTQWCZDTWCK-UHFFFAOYSA-N 1 0 268.345 2.830 1 0 CFAFRO c1ccc2c(c1)CC[NH+]=C2NCCc1ccc2c(c1)OCO2 ZINC000169328102 188659032 /nfs/dbraw/zinc/65/90/32/188659032.db2.gz GUOGUFNLSWKUJV-UHFFFAOYSA-N 1 0 294.354 2.550 1 0 CFAFRO Cc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)n2ccccc12 ZINC000000003818 169504214 /nfs/dbraw/zinc/50/42/14/169504214.db2.gz SWYJVHXAAFJQBU-GOOCMWNKSA-N 1 0 297.402 2.603 1 0 CFAFRO CCCNC(=O)Oc1ccc2c(c1)[C@H]1CC[N@H+](CC)[C@H]1C2 ZINC000013453940 170551327 /nfs/dbraw/zinc/55/13/27/170551327.db2.gz GFYHFMVUVHAJDW-ZBFHGGJFSA-N 1 0 288.391 2.919 1 0 CFAFRO CC(C)C(=O)N(Cc1ccccc1C1CC1)[C@H]1CC[NH2+]C1 ZINC000038247699 174138211 /nfs/dbraw/zinc/13/82/11/174138211.db2.gz PXHGECKMKPJNDM-INIZCTEOSA-N 1 0 286.419 2.911 1 0 CFAFRO [NH3+]CC[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000038877731 174158729 /nfs/dbraw/zinc/15/87/29/174158729.db2.gz IOXXSJVNYGNFLD-INIZCTEOSA-N 1 0 269.344 2.652 1 0 CFAFRO COc1ccc2c(C)cc(NCCC[NH+](C)C)nc2c1 ZINC000045298468 175354350 /nfs/dbraw/zinc/35/43/50/175354350.db2.gz GWIONPZEXLHRRV-UHFFFAOYSA-N 1 0 273.380 2.915 1 0 CFAFRO Nc1ccc(-c2nc3ccc(C4=[NH+]CCN4)cc3s2)cc1 ZINC000045358647 175362637 /nfs/dbraw/zinc/36/26/37/175362637.db2.gz MXCKYPVSJXAABT-UHFFFAOYSA-N 1 0 294.383 2.895 1 0 CFAFRO COc1cc(F)ccc1-c1cncc(C[NH2+]C2CC2)n1 ZINC000071341404 176130173 /nfs/dbraw/zinc/13/01/73/176130173.db2.gz VBZQILUNZIKERN-UHFFFAOYSA-N 1 0 273.311 2.543 1 0 CFAFRO CC1(C)O[C@@]2(C3CCCCC3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543320 560071127 /nfs/dbraw/zinc/07/11/27/560071127.db2.gz SKKFNEGRUYTVLA-XIRDDKMYSA-N 1 0 281.440 2.994 1 0 biogenic,in-vitro CFAFRO COc1ccc2ccc(C(N)=[NH2+])cc2c1[C@@H]1CCOC1 ZINC000026829207 581095548 /nfs/dbraw/zinc/09/55/48/581095548.db2.gz ADSBUUURIYITQD-GFCCVEGCSA-N 1 0 270.332 2.636 1 0 CFAFRO CC[NH+]1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095578907 185011333 /nfs/dbraw/zinc/01/13/33/185011333.db2.gz RODKSBMXHMZTKN-UHFFFAOYSA-N 1 0 269.352 2.569 1 0 CFAFRO COc1cc2c(cc1OC)[C@H](CCCCCO)[N@H+](C)CC2 ZINC000096923151 185130863 /nfs/dbraw/zinc/13/08/63/185130863.db2.gz HCMBPTBBRPSSEL-HNNXBMFYSA-N 1 0 293.407 2.786 1 0 CFAFRO COc1ccc(N[C@@H](C)CCC[NH3+])c2cccnc12 ZINC000169320046 188658186 /nfs/dbraw/zinc/65/81/86/188658186.db2.gz JBSNECMAFUHYCS-NSHDSACASA-N 1 0 259.353 2.783 1 0 CFAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000006522750 170209668 /nfs/dbraw/zinc/20/96/68/170209668.db2.gz MMKZDDDDODERSJ-WCVJEAGWSA-N 1 0 273.376 2.734 1 0 CFAFRO C[C@H](Oc1ccccc1-c1ccccn1)C1=[NH+]CCN1 ZINC000013585552 170566183 /nfs/dbraw/zinc/56/61/83/170566183.db2.gz WRRWKIRSGSSXLV-LBPRGKRZSA-N 1 0 267.332 2.518 1 0 CFAFRO COc1ccc2c(c1)CC[NH2+][C@@H]2Cc1ccc(OC)c(O)c1 ZINC000013831374 170602026 /nfs/dbraw/zinc/60/20/26/170602026.db2.gz NYGNBPLXMNXERU-MRXNPFEDSA-N 1 0 299.370 2.839 3 0 CFAFRO C[NH2+]C[C@@H](O)[C@H](c1ccc(F)cc1)n1ccc2ccccc21 ZINC000038213680 174137369 /nfs/dbraw/zinc/13/73/69/174137369.db2.gz AKRRCLREANRVLZ-MSOLQXFVSA-N 1 0 298.361 2.950 1 0 CFAFRO C[C@H]1[C@@H]2Cc3cc4[nH]nnc4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040403029 174253626 /nfs/dbraw/zinc/25/36/26/174253626.db2.gz VKWYVNKUABAQRG-NBHSMZAVSA-N 1 0 296.418 2.892 1 0 CFAFRO COc1ccc(F)cc1CCC[C@H]1CC[C@H](C[NH3+])O1 ZINC000040863024 174425931 /nfs/dbraw/zinc/42/59/31/174425931.db2.gz BWBCTVUBHWYIEP-UONOGXRCSA-N 1 0 267.344 2.663 1 0 CFAFRO COc1ccc(C2C(=O)c3ccc(OC)cc3[N+]2=O)cc1 ZINC000045286912 175353942 /nfs/dbraw/zinc/35/39/42/175353942.db2.gz XDCCHKJWEDSMHA-UHFFFAOYSA-N 1 0 283.283 2.531 1 0 CFAFRO Oc1cc2c(cc1Cl)CC[NH+]=C(NC1CCCC1)N2 ZINC000045289170 175353947 /nfs/dbraw/zinc/35/39/47/175353947.db2.gz MDWKCRLTHIROFU-UHFFFAOYSA-N 1 0 279.771 2.902 1 0 CFAFRO CC[N@H+](C)[C@H]1CCN(c2ccc(-c3ccccc3)nn2)C1 ZINC000045368331 175363177 /nfs/dbraw/zinc/36/31/77/175363177.db2.gz KAFIPYYSYKUDKA-HNNXBMFYSA-N 1 0 282.391 2.674 1 0 CFAFRO CC(C)Oc1ccc2c(c1)O[C@H]([C@@H]1CCC[N@@H+]1C)CO2 ZINC000073163180 176457566 /nfs/dbraw/zinc/45/75/66/176457566.db2.gz YMKSAMPNMKRBTL-BBRMVZONSA-N 1 0 277.364 2.708 1 0 CFAFRO CCCC[C@@H]1C[NH2+]CCN1CCc1cccc(F)c1 ZINC000061711133 521115981 /nfs/dbraw/zinc/11/59/81/521115981.db2.gz ZXIZBGPIFSHIOD-MRXNPFEDSA-N 1 0 264.388 2.832 3 0 CFAFRO Oc1ccc2c(c1)C[C@@H]1[NH2+]CCc3cc4c(c-2c31)OCO4 ZINC000013366136 560214939 /nfs/dbraw/zinc/21/49/39/560214939.db2.gz LTSPCGWFQLHECP-ZDUSSCGKSA-N 1 0 281.311 2.531 1 0 biogenic,in-vitro CFAFRO c1nnn2c1C[NH2+]Cc1cc(-c3ccccc3)ccc1-2 ZINC000095602725 185015306 /nfs/dbraw/zinc/01/53/06/185015306.db2.gz QKWWKJOTNLVJCR-UHFFFAOYSA-N 1 0 262.316 2.538 3 0 CFAFRO C[C@@]1(c2cccc(-c3cncnc3)c2)CCSC(=[NH2+])N1 ZINC000096906864 185127875 /nfs/dbraw/zinc/12/78/75/185127875.db2.gz SEZZKNGTXFYYGH-HNNXBMFYSA-N 1 0 284.388 2.810 1 0 CFAFRO CC[N@H+](CCN(C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000019633931 393483675 /nfs/dbraw/zinc/48/36/75/393483675.db2.gz WKPFTOAVJMKKSS-GJZGRUSLSA-N 1 0 250.430 2.862 1 0 CFAFRO CCC[C@@H]1C[N@H+](CCC)Cc2cccc3[nH]c(=O)n1c32 ZINC000006381049 170196583 /nfs/dbraw/zinc/19/65/83/170196583.db2.gz LQZVBCHQMYTFEX-CYBMUJFWSA-N 1 0 273.380 2.896 1 0 CFAFRO CCC[NH+](CCC)[C@H]1Cc2cccc3c2N(C1)C(=O)C3 ZINC000013452242 170550831 /nfs/dbraw/zinc/55/08/31/170550831.db2.gz BYLFIXSYAHAHIR-HNNXBMFYSA-N 1 0 272.392 2.622 1 0 CFAFRO Cn1cc(-c2noc(CCC[NH+](C)C)n2)c2ccccc21 ZINC000013860824 170605420 /nfs/dbraw/zinc/60/54/20/170605420.db2.gz ODRMTVRXFPHOFH-UHFFFAOYSA-N 1 0 284.363 2.723 1 0 CFAFRO CCC[NH2+][C@@H]1Cc2c[nH]nc2C[C@H]1CCCSC ZINC000026404791 171483119 /nfs/dbraw/zinc/48/31/19/171483119.db2.gz UMPBUWZXRKUTFZ-DGCLKSJQSA-N 1 0 267.442 2.636 1 0 CFAFRO COc1cccc(C(=O)N(C)[C@H]2CCCC[C@H]2[NH+](C)C)c1 ZINC000027624022 171524511 /nfs/dbraw/zinc/52/45/11/171524511.db2.gz NBUGICWZAWRVES-CVEARBPZSA-N 1 0 290.407 2.640 1 0 CFAFRO c1ccc(CC[C@]2(C3=[NH+]CCN3)Cc3ccccc3O2)cc1 ZINC000027650297 171526904 /nfs/dbraw/zinc/52/69/04/171526904.db2.gz ISDRDKXMEQILFL-LJQANCHMSA-N 1 0 292.382 2.995 1 0 CFAFRO COc1cc(C)c(OC)c2c1C[C@H](C[C@@H](C)[NH3+])CC2 ZINC000027993095 171542940 /nfs/dbraw/zinc/54/29/40/171542940.db2.gz QDYKNBNSVBXQTD-NEPJUHHUSA-N 1 0 263.381 2.854 1 0 CFAFRO C[C@@H](C[NH2+]CC1CC1)Oc1cccc2ccc(N)nc21 ZINC000028387558 171557951 /nfs/dbraw/zinc/55/79/51/171557951.db2.gz JTXVIXJQQCNCCQ-NSHDSACASA-N 1 0 271.364 2.584 1 0 CFAFRO CCN(C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+])C(C)(C)C ZINC000029127561 171587334 /nfs/dbraw/zinc/58/73/34/171587334.db2.gz PNHQUTMNPCBPOX-PBHICJAKSA-N 1 0 274.408 2.550 1 0 CFAFRO COc1c(Cl)ccc2c1[C@H](C)[NH+]=C(NCC(F)F)N2 ZINC000029130904 171587785 /nfs/dbraw/zinc/58/77/85/171587785.db2.gz PZVDYPMNMHJRDU-LURJTMIESA-N 1 0 289.713 2.855 1 0 CFAFRO C[NH+](C)[C@@H](c1ccc(Cl)cc1)C1COCOC1 ZINC000039215590 174166435 /nfs/dbraw/zinc/16/64/35/174166435.db2.gz VXEPPUIMWUMTBF-ZDUSSCGKSA-N 1 0 255.745 2.563 1 0 CFAFRO CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)[C@@H]2CCC[N@H+]3C ZINC000040457118 174267944 /nfs/dbraw/zinc/26/79/44/174267944.db2.gz JCINWKNLTDEYIA-XNJGSVPQSA-N 1 0 270.376 2.847 1 0 CFAFRO Cc1[nH+]c(N)nc(N)c1CCCOc1cccc(Cl)c1 ZINC000045303096 175355809 /nfs/dbraw/zinc/35/58/09/175355809.db2.gz LRRJHPMMHMEJDW-UHFFFAOYSA-N 1 0 292.770 2.614 1 0 CFAFRO COC[C@@H]1[C@@H]2C[NH2+]C[C@]12c1ccc(Cl)c(Cl)c1 ZINC000045391496 175374382 /nfs/dbraw/zinc/37/43/82/175374382.db2.gz RMFDASBXQBLDIL-OPQQBVKSSA-N 1 0 272.175 2.727 1 0 CFAFRO Clc1ccc(-c2ccnc(NC3CC[NH2+]CC3)n2)cc1 ZINC000071329369 176123937 /nfs/dbraw/zinc/12/39/37/176123937.db2.gz CRLCYUHWQKIZTC-UHFFFAOYSA-N 1 0 288.782 2.961 1 0 CFAFRO O=C1CC[NH2+]C[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000072106699 176316399 /nfs/dbraw/zinc/31/63/99/176316399.db2.gz QQIYQMLCWKSFDN-INIZCTEOSA-N 1 0 265.356 2.997 1 0 CFAFRO [NH3+][C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1 ZINC000072178348 176334305 /nfs/dbraw/zinc/33/43/05/176334305.db2.gz YOVWMEGMFRDREP-OEPMCUGXSA-N 1 0 270.376 2.571 1 0 CFAFRO