smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1=N[C@]2(CC[C@H]3C[N@@H+](CC4CC4)C[C@H]32)C(=O)N1CC ZINC000299842775 333187814 /nfs/dbraw/zinc/18/78/14/333187814.db2.gz YFIOEZLKLJSAGW-VBQJREDUSA-N 1 1 289.423 2.148 1 0 CEAFMO CCC[N@H+]1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CNC4=O ZINC000040938120 581094250 /nfs/dbraw/zinc/09/42/50/581094250.db2.gz FTCVLHZRRJVLPD-HZPDHXFCSA-N 1 1 286.375 2.028 1 0 CEAFMO C[C@@H]([NH2+]Cc1ccco1)C(=O)N1CCc2ccccc2C1 ZINC000004354501 169961528 /nfs/dbraw/zinc/96/15/28/169961528.db2.gz JBVQYYFCWYBPEE-CYBMUJFWSA-N 1 1 284.359 2.343 3 0 CEAFMO NC(=O)c1cccc2c1[C@@H]1CC[N@@H+](CCCF)[C@@H]1CC2 ZINC000013740520 170585416 /nfs/dbraw/zinc/58/54/16/170585416.db2.gz GGENIZGCFCBFDF-TZMCWYRMSA-N 1 1 276.355 2.249 1 0 CEAFMO Cc1ccc2snc(NC(=O)[C@@H](C)[NH+](C)C)c2c1 ZINC000040379426 174249919 /nfs/dbraw/zinc/24/99/19/174249919.db2.gz YFMZEBKGLGGDIQ-SECBINFHSA-N 1 1 263.366 2.493 1 0 CEAFMO CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)[nH+]c(N)n1 ZINC000071318013 176121928 /nfs/dbraw/zinc/12/19/28/176121928.db2.gz HABRRQSUPGOZTD-UHFFFAOYSA-N 1 1 283.339 2.005 1 0 CEAFMO COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2[N@H+]1CC1CCCCC1 ZINC000008679964 170345228 /nfs/dbraw/zinc/34/52/28/170345228.db2.gz ZWLNBYWWGZZDEZ-FZKCQIBNSA-N 1 1 295.423 2.344 1 0 CEAFMO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)CC[NH+]1CCOCC1)C2 ZINC000020840318 281450521 /nfs/dbraw/zinc/45/05/21/281450521.db2.gz YXXRVERJCNRUEY-KEYYUXOJSA-N 1 1 294.439 2.040 1 0 CEAFMO C[N@H+]1CC[C@]23CC(=O)CC[C@]2(Cc2ccc(O)cc23)C1 ZINC000072170766 176333308 /nfs/dbraw/zinc/33/33/08/176333308.db2.gz WUCQEQZEZVRUJS-DLBZAZTESA-N 1 1 271.360 2.261 1 0 CEAFMO CO[C@@H]1C=CC2=CC[N@H+]3CCc4cc5c(cc4[C@]23C1)OCO5 ZINC000085730718 571788100 /nfs/dbraw/zinc/78/81/00/571788100.db2.gz TVOFUERNMZTYRM-KDOFPFPSSA-N 1 1 297.354 2.384 1 0 endogenous,in-man CEAFMO C[N@H+]1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccccc2)cn1 ZINC000049109364 524018503 /nfs/dbraw/zinc/01/85/03/524018503.db2.gz OODPDBZXZQDRMJ-GJZGRUSLSA-N 1 1 266.348 2.036 1 0 CEAFMO CCc1ccc(Cl)c2c1[C@@H]1C[NH2+]CCN1C2=O ZINC000035272382 172092519 /nfs/dbraw/zinc/09/25/19/172092519.db2.gz JGSLSPNOXHERQP-JTQLQIEISA-N 1 1 250.729 2.003 1 0 CEAFMO CCC[N@H+]1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O ZINC000040413903 174254855 /nfs/dbraw/zinc/25/48/55/174254855.db2.gz PEJRVVYNELAPOR-HZPDHXFCSA-N 1 1 287.359 2.455 1 0 CEAFMO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000019228767 279992998 /nfs/dbraw/zinc/99/29/98/279992998.db2.gz VWOCGUKYAHXHNT-QZWWFDLISA-N 1 1 299.455 2.157 1 0 CEAFMO COCCNC(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000061930990 523911636 /nfs/dbraw/zinc/91/16/36/523911636.db2.gz LFEMEQPOJFSFFF-MRXNPFEDSA-N 1 1 290.407 2.051 3 0 CEAFMO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000019228774 280414415 /nfs/dbraw/zinc/41/44/15/280414415.db2.gz VWOCGUKYAHXHNT-NXOAAHMSSA-N 1 1 299.455 2.157 1 0 CEAFMO Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[NH2+]CC1(F)F ZINC000095577375 185010959 /nfs/dbraw/zinc/01/09/59/185010959.db2.gz JZAPCMMWXQSGAJ-LLVKDONJSA-N 1 1 291.305 2.391 1 0 CEAFMO C[N@@H+](CCc1cn[nH]c1)C[C@H]1CCCN(c2ccccn2)C1 ZINC000019741710 134703343 /nfs/dbraw/zinc/70/33/43/134703343.db2.gz YOPZCKOYAZNORS-MRXNPFEDSA-N 1 1 299.422 2.196 1 0 CEAFMO C[C@@H]1C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O ZINC000015219699 571736644 /nfs/dbraw/zinc/73/66/44/571736644.db2.gz JUXRVSRUBIFVKE-LFIODWAZSA-N 1 1 256.349 2.119 1 0 endogenous,in-man CEAFMO Nc1nc2cc3c(cc2s1)CC[N@H+](C1CC1)CC3 ZINC000095581919 185011046 /nfs/dbraw/zinc/01/10/46/185011046.db2.gz OTVFQSZCLHMKKL-UHFFFAOYSA-N 1 1 259.378 2.442 1 0 CEAFMO CCOC(=O)[C@H]1Nc2ccccc2[N@@H+](C)n2cccc21 ZINC000096908751 185127385 /nfs/dbraw/zinc/12/73/85/185127385.db2.gz LMBGWWFEDJCRGK-AWEZNQCLSA-N 1 1 271.320 2.417 1 0 CEAFMO CCOc1ccc(-c2n[n-]c3nc[nH+]c(N)c32)cc1OC ZINC000008581975 170341974 /nfs/dbraw/zinc/34/19/74/170341974.db2.gz UVDQTDYLJGKKKD-UHFFFAOYSA-N 1 1 285.307 2.009 1 0 CEAFMO CC(=O)O[C@@H]1C[C@@H]2CC[C@H]([C@@H]1[C@H](O)c1ccccc1)[N@H+]2C ZINC000005857620 560203726 /nfs/dbraw/zinc/20/37/26/560203726.db2.gz RNAIYSUVIULACI-JZAWBGDQSA-N 1 1 289.375 2.134 1 0 in-vitro CEAFMO C[N@H+]1C[C@H]2CC[C@@H]1[C@@H](CNC(=O)c1ccc(F)cc1)C2 ZINC000195524378 130745394 /nfs/dbraw/zinc/74/53/94/130745394.db2.gz HBZPQTWKJIXHHX-NJZAAPMLSA-N 1 1 276.355 2.286 1 0 CEAFMO OCCCNc1[nH+]cnc2[nH]cc(-c3ccccc3)c21 ZINC000063298173 527541540 /nfs/dbraw/zinc/54/15/40/527541540.db2.gz YUOWJICKAJQZLS-UHFFFAOYSA-N 1 1 268.320 2.419 1 0 CEAFMO CC[C@@H]1C[N@H+]2CC[C@@]34c5ccccc5N[C@H]3[C@H](CO)[C@@H]1C[C@@H]24 ZINC000070454121 560048571 /nfs/dbraw/zinc/04/85/71/560048571.db2.gz FAQGZHFLASTWAV-XFRGTPKLSA-N 1 1 298.430 2.461 1 0 biogenic,in-vitro CEAFMO c1ccc(Cc2ccc(OC[C@@H]3CNCC[NH2+]3)cc2)cc1 ZINC000049089881 581092002 /nfs/dbraw/zinc/09/20/02/581092002.db2.gz NQEDMJQVVYPBBZ-KRWDZBQOSA-N 1 1 282.387 2.218 1 0 in-vivo CEAFMO C[N@H+]1CCC=C([C@H]2SCC(=O)N2c2ccccc2)C1 ZINC000045286475 175353479 /nfs/dbraw/zinc/35/34/79/175353479.db2.gz BSRXRTYLTBWZAC-OAHLLOKOSA-N 1 1 274.389 2.354 1 0 CEAFMO COc1cc2c(cc1OC)[C@H]1[C@@H]3C(=CC[C@@H]1O)CC[N@H+]3C2 ZINC000085531588 560073219 /nfs/dbraw/zinc/07/32/19/560073219.db2.gz PPXDSINXGXMGAE-XKQJLSEDSA-N 1 1 287.359 2.066 1 0 biogenic,in-vitro CEAFMO CO[C@H]1C=C2CC[N@H+]3CCc4ccc(O)cc4[C@@H](C1)[C@@H]23 ZINC000033830265 560088592 /nfs/dbraw/zinc/08/85/92/560088592.db2.gz UIMPDKMBSQVICT-USXIJHARSA-N 1 1 271.360 2.451 1 0 biogenic,in-vitro CEAFMO COc1cc2c(cc1O)[C@]13C[C@@H](OC)C=CC1=CC[N@H+]3CC2 ZINC000015203660 560229159 /nfs/dbraw/zinc/22/91/59/560229159.db2.gz IHPMURIXWRKEKD-KSSFIOAISA-N 1 1 299.370 2.369 1 0 biogenic,in-vitro CEAFMO Cc1nc(COC[C@H]2CCC[C@@]23C[N@@H+](C)CCO3)cs1 ZINC000096063544 185084946 /nfs/dbraw/zinc/08/49/46/185084946.db2.gz DWYMUJSKBPNCGW-UKRRQHHQSA-N 1 1 296.436 2.469 1 0 CEAFMO CN1CC[NH+](Cc2csc3c2CCCC3)CC1 ZINC000020514305 171231656 /nfs/dbraw/zinc/23/16/56/171231656.db2.gz VUBWZYPKJLZPGM-UHFFFAOYSA-N 1 1 250.411 2.374 1 0 CEAFMO COc1cccc(Nc2c[nH+]ccc2NS(C)(=O)=O)c1 ZINC000049111719 526213154 /nfs/dbraw/zinc/21/31/54/526213154.db2.gz PVNZBHXFSZYCEW-UHFFFAOYSA-N 1 1 293.348 2.205 1 0 CEAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)CC[C@]12CCCC2=O ZINC000049112790 526213618 /nfs/dbraw/zinc/21/36/18/526213618.db2.gz NPTQCCOSNZPHHA-DLBZAZTESA-N 1 1 284.359 2.217 1 0 CEAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)CC[C@]12CCCC2=O ZINC000049112790 526213622 /nfs/dbraw/zinc/21/36/22/526213622.db2.gz NPTQCCOSNZPHHA-DLBZAZTESA-N 1 1 284.359 2.217 1 0 CEAFMO COc1ccc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc1 ZINC000014590377 560222744 /nfs/dbraw/zinc/22/27/44/560222744.db2.gz JOROTINCCHPFDK-NNQSOWQGSA-N 1 1 275.348 2.477 1 0 biogenic,in-vitro CEAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccccc1)[N@H+]2C ZINC000002383042 169789208 /nfs/dbraw/zinc/78/92/08/169789208.db2.gz OMBOXYLBBHNWHL-BYNSBNAKSA-N 1 1 259.349 2.426 1 0 in-vivo CEAFMO CC(C)[N@H+]1CC[C@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040431359 174260346 /nfs/dbraw/zinc/26/03/46/174260346.db2.gz MXVHYHSXVGUFLG-INIZCTEOSA-N 1 1 286.379 2.034 1 0 CEAFMO CC(C)[N@@H+]1CC[C@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040431359 174260347 /nfs/dbraw/zinc/26/03/47/174260347.db2.gz MXVHYHSXVGUFLG-INIZCTEOSA-N 1 1 286.379 2.034 1 0 CEAFMO CC(C)[N@H+]1CC[C@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040431359 174260349 /nfs/dbraw/zinc/26/03/49/174260349.db2.gz MXVHYHSXVGUFLG-INIZCTEOSA-N 1 1 286.379 2.034 1 0 CEAFMO COc1cc[nH+]c(CCc2nc3ccc(OC)nc3[nH]2)c1 ZINC000072109281 176316811 /nfs/dbraw/zinc/31/68/11/176316811.db2.gz POSBZSBKZBXTNF-UHFFFAOYSA-N 1 1 284.319 2.155 1 0 CEAFMO Cc1cc(C[N@@H+]2C[C@H](C)[C@@]3(CCN(C)C3=O)C2)oc1C ZINC000299842557 260208794 /nfs/dbraw/zinc/20/87/94/260208794.db2.gz SDCMDFATSIKZEZ-BLLLJJGKSA-N 1 1 276.380 2.197 1 0 CEAFMO C/C=C(/C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000005832225 170145036 /nfs/dbraw/zinc/14/50/36/170145036.db2.gz NCTNSBCKYATPMT-MCWZUMHDSA-N 1 1 271.364 2.500 1 0 CEAFMO C/C=C(/C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000005832225 170145037 /nfs/dbraw/zinc/14/50/37/170145037.db2.gz NCTNSBCKYATPMT-MCWZUMHDSA-N 1 1 271.364 2.500 1 0 CEAFMO Nc1[nH]c2cc(NC(=O)c3ccccc3)ccc2[nH+]1 ZINC000045365046 175362713 /nfs/dbraw/zinc/36/27/13/175362713.db2.gz CTYAYRIFIFAVFA-UHFFFAOYSA-N 1 1 252.277 2.397 1 0 CEAFMO O=C(c1ccco1)N1C[C@H]2CCC[N@@H+](CC3CC3)[C@@H]2C1 ZINC000299843798 333187757 /nfs/dbraw/zinc/18/77/57/333187757.db2.gz YJPZIYFLUBHQIX-ZIAGYGMSSA-N 1 1 274.364 2.226 1 0 CEAFMO CCOC(=O)[C@@H]1Nc2ccccc2[N@@H+](C)n2cccc21 ZINC000096908752 185128665 /nfs/dbraw/zinc/12/86/65/185128665.db2.gz LMBGWWFEDJCRGK-CQSZACIVSA-N 1 1 271.320 2.417 1 0 CEAFMO CC(C)[N@H+]1CCN(Cc2ccsc2)C[C@@H]1CCO ZINC000022932665 171404660 /nfs/dbraw/zinc/40/46/60/171404660.db2.gz NKQSMBWTEGWFJJ-AWEZNQCLSA-N 1 1 268.426 2.025 3 0 CEAFMO CC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000040492256 174292942 /nfs/dbraw/zinc/29/29/42/174292942.db2.gz OOXDBWQLHDXAPK-FXUDXRNXSA-N 1 1 287.359 2.284 1 0 CEAFMO COCCC[C@@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C ZINC000045350485 175361571 /nfs/dbraw/zinc/36/15/71/175361571.db2.gz BUCUOGKPLMRUIA-CYBMUJFWSA-N 1 1 265.353 2.356 1 0 CEAFMO C[C@H]1C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@@H]1O ZINC000015219701 571736536 /nfs/dbraw/zinc/73/65/36/571736536.db2.gz JUXRVSRUBIFVKE-DOXNRDAMSA-N 1 1 256.349 2.119 1 0 endogenous,in-man CEAFMO C[C@H]1C[C@@]23CC[N@@H+](C)[C@@H](Cc4ccc(O)cc42)[C@@]3(C)O1 ZINC000169347106 188660597 /nfs/dbraw/zinc/66/05/97/188660597.db2.gz KOIWWLNSZWPHPI-UQCMEYCASA-N 1 1 273.376 2.458 1 0 CEAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccccc1)[N@H+]2C ZINC000026982517 171505007 /nfs/dbraw/zinc/50/50/07/171505007.db2.gz OMBOXYLBBHNWHL-APIJFGDWSA-N 1 1 259.349 2.426 1 0 CEAFMO CCC1C(=O)[n+]2ccsc2N(Cc2ccccc2)C1=O ZINC000040554847 174330663 /nfs/dbraw/zinc/33/06/63/174330663.db2.gz LUOHAUKLDDQULR-GFCCVEGCSA-N 1 1 287.364 2.168 1 0 CEAFMO c1cncc(O[C@@H]2CC[C@@H]3[C@H]2OCC[N@@H+]3C2CCC2)c1 ZINC000299843068 333187818 /nfs/dbraw/zinc/18/78/18/333187818.db2.gz LTAYJRNCKHPMIG-BZUAXINKSA-N 1 1 274.364 2.245 1 0 CEAFMO Cc1cc2c(N)nc(N)[nH+]c2cc1-c1ccc(N)cc1 ZINC000068246798 525588481 /nfs/dbraw/zinc/58/84/81/525588481.db2.gz OYIKUBCUDZBNAM-UHFFFAOYSA-N 1 1 265.320 2.352 1 0 CEAFMO c1ccc(Cc2ccc(OC[C@H]3CNCC[NH2+]3)cc2)cc1 ZINC000049089882 581092044 /nfs/dbraw/zinc/09/20/44/581092044.db2.gz NQEDMJQVVYPBBZ-QGZVFWFLSA-N 1 1 282.387 2.218 1 0 in-vivo CEAFMO CN(C)C1=[NH+]c2ccccc2C(=S)N2CSC[C@@H]12 ZINC000006371911 170195990 /nfs/dbraw/zinc/19/59/90/170195990.db2.gz FIFBKXOSVMXIKZ-NSHDSACASA-N 1 1 277.418 2.342 1 0 CEAFMO O=C1CC[C@H]2[C@@H](CC[N@H+]2Cc2ccccn2)N1CC1CC1 ZINC000299842536 333187967 /nfs/dbraw/zinc/18/79/67/333187967.db2.gz RJAJISDRUPJLMO-JKSUJKDBSA-N 1 1 285.391 2.057 1 0 CEAFMO CC1(C)C=C(c2nc3cccc(C(N)=O)c3[nH]2)C(C)(C)[NH2+]1 ZINC000040395175 174252925 /nfs/dbraw/zinc/25/29/25/174252925.db2.gz VWCGEOSDLJAFAX-UHFFFAOYSA-N 1 1 284.363 2.206 1 0 CEAFMO Cc1ccc(-c2cn(CCCO)c3nc[nH+]c(N)c23)cc1 ZINC000040405997 174254073 /nfs/dbraw/zinc/25/40/73/174254073.db2.gz USWQTQGAOQGPHR-UHFFFAOYSA-N 1 1 282.347 2.371 1 0 CEAFMO CS(=O)(=O)Cc1cccc2c1CC[C@@H]2c1[nH]cc[nH+]1 ZINC000040428802 174258660 /nfs/dbraw/zinc/25/86/60/174258660.db2.gz UDVRTLPQTDFHHA-ZDUSSCGKSA-N 1 1 276.361 2.032 1 0 CEAFMO C[N@H+]1CCCN(Cc2coc(-c3ccc(O)cc3)n2)CC1 ZINC000072182000 176335073 /nfs/dbraw/zinc/33/50/73/176335073.db2.gz NUYGUKKPPVOSSD-UHFFFAOYSA-N 1 1 287.363 2.185 1 0 CEAFMO CCN1c2cc[nH+]cc2N(C)C(=O)c2cccnc21 ZINC000005843311 170146665 /nfs/dbraw/zinc/14/66/65/170146665.db2.gz MWNWQJZJOYJCBL-UHFFFAOYSA-N 1 1 254.293 2.225 1 0 CEAFMO Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CC[NH2+]C[C@@H]21 ZINC000035272945 172093524 /nfs/dbraw/zinc/09/35/24/172093524.db2.gz KLRMJWTUNWLVEF-JTQLQIEISA-N 1 1 270.254 2.114 1 0 CEAFMO COC/C=C/[C@H]1c2cc(O)c(OC)cc2CC[N@H+]1C ZINC000045352084 175361459 /nfs/dbraw/zinc/36/14/59/175361459.db2.gz HCKBUYXSIWUQJM-IHVVCDCBSA-N 1 1 263.337 2.132 1 0 CEAFMO COC/C=C/[C@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C ZINC000045352084 175361460 /nfs/dbraw/zinc/36/14/60/175361460.db2.gz HCKBUYXSIWUQJM-IHVVCDCBSA-N 1 1 263.337 2.132 1 0 CEAFMO C1CCC(c2nnc([C@H]3C[NH2+]CCO3)s2)CC1 ZINC000205435170 344528476 /nfs/dbraw/zinc/52/84/76/344528476.db2.gz SOZJFQAJZPTUKY-SNVBAGLBSA-N 1 1 253.371 2.247 2 0 CEAFMO CC(=O)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CC[NH2+]C[C@@H]21 ZINC000035272929 172093625 /nfs/dbraw/zinc/09/36/25/172093625.db2.gz RCIFYZQDNVXMCZ-NSHDSACASA-N 1 1 298.264 2.008 1 0 CEAFMO CC(C)[N@@H+]1C[C@@H]2C[C@@H](CN(C(=O)c3ccccc3)C2)C1 ZINC000000005064 169504480 /nfs/dbraw/zinc/50/44/80/169504480.db2.gz UXOFXTUCXRNLFA-GASCZTMLSA-N 1 1 272.392 2.489 1 0 CEAFMO CC(C)([NH2+]C1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040420549 174257564 /nfs/dbraw/zinc/25/75/64/174257564.db2.gz POHXYUMXWOBJKO-UHFFFAOYSA-N 1 1 286.379 2.429 1 0 CEAFMO COCCC[C@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C ZINC000045350483 175361628 /nfs/dbraw/zinc/36/16/28/175361628.db2.gz BUCUOGKPLMRUIA-ZDUSSCGKSA-N 1 1 265.353 2.356 1 0 CEAFMO c1cc(C[N@H+]2CCCC3(COC3)C2)cc2c1OCO2 ZINC000049111134 526422151 /nfs/dbraw/zinc/42/21/51/526422151.db2.gz YVIHSPUQYDDGFN-UHFFFAOYSA-N 1 1 261.321 2.028 1 0 CEAFMO NC(=O)c1cccc2[nH]c([C@H]3CC[N@@H+]3C3CCCC3)nc21 ZINC000040980967 581100560 /nfs/dbraw/zinc/10/05/60/581100560.db2.gz LWTMHOZZUWPLMD-CYBMUJFWSA-N 1 1 284.363 2.351 1 0 CEAFMO NC(=O)c1cccc2[nH]c([C@H]3CC[N@H+]3C3CCCC3)nc21 ZINC000040980967 581100561 /nfs/dbraw/zinc/10/05/61/581100561.db2.gz LWTMHOZZUWPLMD-CYBMUJFWSA-N 1 1 284.363 2.351 1 0 CEAFMO Cc1ccc(OCCCCC[NH+]2CCNCC2)cc1 ZINC000022577135 171392270 /nfs/dbraw/zinc/39/22/70/171392270.db2.gz WBMFBEHHYNXPFM-UHFFFAOYSA-N 1 1 262.397 2.449 1 0 CEAFMO NC(=O)c1cccc2[nH]c([C@H]3CC[N@H+](C4CCCC4)C3)nc21 ZINC000040379373 174250078 /nfs/dbraw/zinc/25/00/78/174250078.db2.gz NMAVQCGGQINJLI-NSHDSACASA-N 1 1 298.390 2.394 1 0 CEAFMO NC(=O)c1cccc2nc([C@H]3CC[N@@H+](C4CCCC4)C3)[nH]c21 ZINC000040379373 174250080 /nfs/dbraw/zinc/25/00/80/174250080.db2.gz NMAVQCGGQINJLI-NSHDSACASA-N 1 1 298.390 2.394 1 0 CEAFMO NC(=O)c1cccc2nc([C@H]3CC[N@H+](C4CCCC4)C3)[nH]c21 ZINC000040379373 174250081 /nfs/dbraw/zinc/25/00/81/174250081.db2.gz NMAVQCGGQINJLI-NSHDSACASA-N 1 1 298.390 2.394 1 0 CEAFMO COc1ccc(CNc2ccc3[nH+]c(N)nc(N)c3c2)cc1 ZINC000045188996 175326027 /nfs/dbraw/zinc/32/60/27/175326027.db2.gz RQSBJSIIKPEFOX-UHFFFAOYSA-N 1 1 295.346 2.415 1 0 CEAFMO C[N@H+]1CCC[C@H]1CCCOC(=O)c1ccc(N)cc1 ZINC000045337297 175360736 /nfs/dbraw/zinc/36/07/36/175360736.db2.gz BMSRBIUHEPPDRN-AWEZNQCLSA-N 1 1 262.353 2.300 1 0 CEAFMO CC[N@@H+]1C[C@@H]2CCC[NH+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318273 /nfs/dbraw/zinc/31/82/73/176318273.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 1 1 294.439 2.436 1 0 CEAFMO CC[N@H+]1C[C@@H]2CCC[NH+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318274 /nfs/dbraw/zinc/31/82/74/176318274.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 1 1 294.439 2.436 1 0 CEAFMO CC[NH+]1C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318276 /nfs/dbraw/zinc/31/82/76/176318276.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 1 1 294.439 2.436 1 0 CEAFMO CC[NH+]1C[C@@H]2CCC[N@H+]3CCC[C@H]([C@H]1CCCC(=O)[O-])[C@H]23 ZINC000072114287 176318277 /nfs/dbraw/zinc/31/82/77/176318277.db2.gz PTSWVRLNENYSPK-HWMZRRJGSA-N 1 1 294.439 2.436 1 0 CEAFMO CC[NH+]1CCN(C(=O)c2cnc3c(C)csc3c2)CC1 ZINC000072322963 176369329 /nfs/dbraw/zinc/36/93/29/176369329.db2.gz RMNSMXKYZGEKBC-UHFFFAOYSA-N 1 1 289.404 2.382 2 0 CEAFMO O[C@@H]1CC=C2CCC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000085489728 560075512 /nfs/dbraw/zinc/07/55/12/560075512.db2.gz WGHIWDRDGKPXRY-KBRIMQKVSA-N 1 1 285.343 2.168 1 0 biogenic,in-vitro CEAFMO O[C@@H]1CC=C2CCC[N@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000085489728 560075514 /nfs/dbraw/zinc/07/55/14/560075514.db2.gz WGHIWDRDGKPXRY-KBRIMQKVSA-N 1 1 285.343 2.168 1 0 biogenic,in-vitro CEAFMO CCC[N@H+]1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21 ZINC000040421094 174258162 /nfs/dbraw/zinc/25/81/62/174258162.db2.gz GVOGXTVYHLDSDH-HZPDHXFCSA-N 1 1 288.391 2.144 1 0 CEAFMO C[N@H+]1CCC[C@@H]1CCCOC(=O)c1ccc(N)cc1 ZINC000045337295 175360695 /nfs/dbraw/zinc/36/06/95/175360695.db2.gz BMSRBIUHEPPDRN-CQSZACIVSA-N 1 1 262.353 2.300 1 0 CEAFMO NC(=O)c1cccc2[nH]c([C@@H]3CC[N@@H+]3C3CCCC3)nc21 ZINC000040980965 581100547 /nfs/dbraw/zinc/10/05/47/581100547.db2.gz LWTMHOZZUWPLMD-ZDUSSCGKSA-N 1 1 284.363 2.351 1 0 CEAFMO NC(=O)c1cccc2[nH]c([C@@H]3CC[N@H+]3C3CCCC3)nc21 ZINC000040980965 581100548 /nfs/dbraw/zinc/10/05/48/581100548.db2.gz LWTMHOZZUWPLMD-ZDUSSCGKSA-N 1 1 284.363 2.351 1 0 CEAFMO C1CCC(c2nnc([C@@H]3C[NH2+]CCO3)s2)CC1 ZINC000205435156 344528411 /nfs/dbraw/zinc/52/84/11/344528411.db2.gz SOZJFQAJZPTUKY-JTQLQIEISA-N 1 1 253.371 2.247 2 0 CEAFMO C[C@@H]1[NH2+]CCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12 ZINC000035271795 172092842 /nfs/dbraw/zinc/09/28/42/172092842.db2.gz NVKCCPZQJAJISN-CPCISQLKSA-N 1 1 270.254 2.194 1 0 CEAFMO Cc1[nH]c[nH+]c1Cn1cccc(-c2ccco2)c1=O ZINC000026989589 171505201 /nfs/dbraw/zinc/50/52/01/171505201.db2.gz VPVLOQIWSHBTDQ-UHFFFAOYSA-N 1 1 255.277 2.188 1 0 CEAFMO c1coc(-c2nc(C[NH+]3CCC4(CC3)OCCO4)co2)c1 ZINC000072184704 176335070 /nfs/dbraw/zinc/33/50/70/176335070.db2.gz FVQXXTVQOGLZSK-UHFFFAOYSA-N 1 1 290.319 2.274 1 0 CEAFMO CC(C)C[N@H+]1CC[C@H]2[C@@H]1CCN2C(=O)N1CCCC1 ZINC000299842923 333187976 /nfs/dbraw/zinc/18/79/76/333187976.db2.gz KGLPCNBJKYJXSE-KBPBESRZSA-N 1 1 265.401 2.007 1 0 CEAFMO COCC[N@H+](C)Cc1coc(-c2ccc(O)cc2)n1 ZINC000072101898 176315972 /nfs/dbraw/zinc/31/59/72/176315972.db2.gz ARLISQJYUFEISP-UHFFFAOYSA-N 1 1 262.309 2.125 1 0 CEAFMO COCC[N@@H+](C)Cc1coc(-c2ccc(O)cc2)n1 ZINC000072101898 176315974 /nfs/dbraw/zinc/31/59/74/176315974.db2.gz ARLISQJYUFEISP-UHFFFAOYSA-N 1 1 262.309 2.125 1 0 CEAFMO Cc1cccc(O[C@H]2COCC[N@H+](C3CCC3)C2)n1 ZINC000077265570 177246512 /nfs/dbraw/zinc/24/65/12/177246512.db2.gz UQXOJIVAZFUTTE-CQSZACIVSA-N 1 1 262.353 2.022 1 0 CEAFMO Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[NH2+]CC1(F)F ZINC000095577376 185010797 /nfs/dbraw/zinc/01/07/97/185010797.db2.gz JZAPCMMWXQSGAJ-NSHDSACASA-N 1 1 291.305 2.391 1 0 CEAFMO Cc1[nH+]ccn1CCC1N=NC(=S)N1Cc1ccccc1 ZINC000008656767 170344097 /nfs/dbraw/zinc/34/40/97/170344097.db2.gz XZBBRAHOGMQXAS-UHFFFAOYSA-N 1 1 299.403 2.363 3 0 CEAFMO Cc1[nH+]ccn1CC[C@@](C)(C(N)=O)c1ccccc1 ZINC000026260486 171476920 /nfs/dbraw/zinc/47/69/20/171476920.db2.gz VUZRXBPSGBLVTI-OAHLLOKOSA-N 1 1 257.337 2.025 1 0 CEAFMO NC(=[NH2+])c1ccc2nc(-c3nc4ccccc4[nH]3)[nH]c2c1 ZINC000028568775 581101046 /nfs/dbraw/zinc/10/10/46/581101046.db2.gz LRSKOSQIRCGSNJ-UHFFFAOYSA-N 1 1 276.303 2.390 1 0 CEAFMO COc1ccc2c3c1O[C@@H]1C[C@@H](O)CC[C@]31CC[N@H+](C)C2 ZINC000095884323 394674581 /nfs/dbraw/zinc/67/45/81/394674581.db2.gz GJRMHIXYLGOZSE-DXCKQFNASA-N 1 1 289.375 2.074 2 0 CEAFMO CCCCS(=O)(=O)c1ccc2c(c1)C[NH2+][C@H](CF)C2 ZINC000014951704 170649464 /nfs/dbraw/zinc/64/94/64/170649464.db2.gz JBXKJQMZTVUBIM-ZDUSSCGKSA-N 1 1 285.384 2.244 1 0 CEAFMO C[C@H]1C[C@H]2CC(=O)C[C@@]3(C1)[C@@H]2CCC[N@H+]3CCCO ZINC000005812814 170142339 /nfs/dbraw/zinc/14/23/39/170142339.db2.gz YCNYNASSMKILCM-UGQVUOCMSA-N 1 1 265.397 2.229 1 0 CEAFMO OCC[C@H]1CN(C2CCSCC2)CC[N@H+]1C1CCCC1 ZINC000020905469 171279425 /nfs/dbraw/zinc/27/94/25/171279425.db2.gz IZQOHXHIIDOEJF-INIZCTEOSA-N 1 1 298.496 2.193 3 0 CEAFMO OCC[C@H]1C[N@@H+](C2CCSCC2)CCN1C1CCCC1 ZINC000020905469 171279426 /nfs/dbraw/zinc/27/94/26/171279426.db2.gz IZQOHXHIIDOEJF-INIZCTEOSA-N 1 1 298.496 2.193 3 0 CEAFMO OCC[C@H]1C[N@H+](C2CCSCC2)CCN1C1CCCC1 ZINC000020905469 171279428 /nfs/dbraw/zinc/27/94/28/171279428.db2.gz IZQOHXHIIDOEJF-INIZCTEOSA-N 1 1 298.496 2.193 3 0 CEAFMO CC(C)(C)C[N@@H+]1CCNC[C@H]1Cc1ccc(O)cc1 ZINC000061711164 518663608 /nfs/dbraw/zinc/66/36/08/518663608.db2.gz HCTSTJCPGHCNRB-CQSZACIVSA-N 1 1 262.397 2.255 3 0 CEAFMO CC(C)(C)C[N@H+]1CCNC[C@H]1Cc1ccc(O)cc1 ZINC000061711164 518663610 /nfs/dbraw/zinc/66/36/10/518663610.db2.gz HCTSTJCPGHCNRB-CQSZACIVSA-N 1 1 262.397 2.255 3 0 CEAFMO COC1=CC=C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@@H]1O5 ZINC000000896053 574411104 /nfs/dbraw/zinc/41/11/04/574411104.db2.gz ZKLXUUYLEHCAMF-PJSAGSTRSA-N 1 1 297.354 2.122 1 0 endogenous,in-man CEAFMO Cc1ccc2snc(NC(=O)[C@H](C)[NH+](C)C)c2c1 ZINC000040379427 174250159 /nfs/dbraw/zinc/25/01/59/174250159.db2.gz YFMZEBKGLGGDIQ-VIFPVBQESA-N 1 1 263.366 2.493 1 0 CEAFMO C[N@H+]1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000001701441 560184064 /nfs/dbraw/zinc/18/40/64/560184064.db2.gz DAVNRFCJMIONPO-HIFRSBDPSA-N 1 1 254.333 2.040 1 0 biogenic,in-vitro CEAFMO C[N@@H+](C1CCC1)C(C)(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040919243 581098881 /nfs/dbraw/zinc/09/88/81/581098881.db2.gz YFOLFXVCGRQQMD-UHFFFAOYSA-N 1 1 286.379 2.381 1 0 CEAFMO COc1ccc([C@@]23CC[N@@H+](C)[C@H]2CC(=O)CC3)cc1OC ZINC000086036403 179221663 /nfs/dbraw/zinc/22/16/63/179221663.db2.gz DAHIQPJTGIHDGO-DLBZAZTESA-N 1 1 289.375 2.399 2 0 CEAFMO NC(=O)c1cccc2[nH]c([C@@H]3CC[N@H+](C4CCCC4)C3)nc21 ZINC000040379372 174249941 /nfs/dbraw/zinc/24/99/41/174249941.db2.gz NMAVQCGGQINJLI-LLVKDONJSA-N 1 1 298.390 2.394 1 0 CEAFMO NC(=O)c1cccc2nc([C@@H]3CC[N@@H+](C4CCCC4)C3)[nH]c21 ZINC000040379372 174249943 /nfs/dbraw/zinc/24/99/43/174249943.db2.gz NMAVQCGGQINJLI-LLVKDONJSA-N 1 1 298.390 2.394 1 0 CEAFMO NC(=O)c1cccc2nc([C@@H]3CC[N@H+](C4CCCC4)C3)[nH]c21 ZINC000040379372 174249945 /nfs/dbraw/zinc/24/99/45/174249945.db2.gz NMAVQCGGQINJLI-LLVKDONJSA-N 1 1 298.390 2.394 1 0 CEAFMO CC(C)[N@H+]1CC[C@@](C)(c2nc3c(cccc3C(N)=O)[nH]2)C1 ZINC000040431357 174260323 /nfs/dbraw/zinc/26/03/23/174260323.db2.gz MXVHYHSXVGUFLG-MRXNPFEDSA-N 1 1 286.379 2.034 1 0 CEAFMO CC(C)[N@@H+]1CC[C@@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040431357 174260324 /nfs/dbraw/zinc/26/03/24/174260324.db2.gz MXVHYHSXVGUFLG-MRXNPFEDSA-N 1 1 286.379 2.034 1 0 CEAFMO CC(C)[N@H+]1CC[C@@](C)(c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000040431357 174260325 /nfs/dbraw/zinc/26/03/25/174260325.db2.gz MXVHYHSXVGUFLG-MRXNPFEDSA-N 1 1 286.379 2.034 1 0 CEAFMO O=C1c2c(c(Cl)ccc2C(F)(F)F)[C@@H]2C[NH2+]CCN12 ZINC000035272390 172092890 /nfs/dbraw/zinc/09/28/90/172092890.db2.gz JYQPQWBAHAQSSY-QMMMGPOBSA-N 1 1 290.672 2.459 1 0 CEAFMO CS(=O)(=O)Cc1cccc2c1CC[C@H]2c1[nH]cc[nH+]1 ZINC000040428803 174259034 /nfs/dbraw/zinc/25/90/34/174259034.db2.gz UDVRTLPQTDFHHA-CYBMUJFWSA-N 1 1 276.361 2.032 1 0 CEAFMO Nc1nc2[nH]cc(CCCc3ccccc3)c2c(N)[nH+]1 ZINC000045387277 175372723 /nfs/dbraw/zinc/37/27/23/175372723.db2.gz BIVQLAFMRORPJB-UHFFFAOYSA-N 1 1 267.336 2.298 1 0 CEAFMO CC(C)=C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495338 170207405 /nfs/dbraw/zinc/20/74/05/170207405.db2.gz MVDZFLSDBWTBCG-NSHDSACASA-N 1 1 257.337 2.457 1 0 CEAFMO C[C@@H]1C[C@]23CC[N@@H+](C)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1 ZINC000169316839 188657336 /nfs/dbraw/zinc/65/73/36/188657336.db2.gz KOIWWLNSZWPHPI-GAEVZRCVSA-N 1 1 273.376 2.458 1 0 CEAFMO C[C@H]1C[N@@H+](C)[C@@H](C)C[C@@H]1NCc1ccc2c(c1)OCO2 ZINC000005574330 170115211 /nfs/dbraw/zinc/11/52/11/170115211.db2.gz RSTSMVMSMDWOHJ-OBJOEFQTSA-N 1 1 276.380 2.234 1 0 CEAFMO C[C@@H]1C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2[C@H]1O ZINC000095635912 574417131 /nfs/dbraw/zinc/41/71/31/574417131.db2.gz JUXRVSRUBIFVKE-HJJSQFDVSA-N 1 1 256.349 2.119 1 0 endogenous,in-man CEAFMO CCc1ccc(OC[C@@H](O)C[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000015919605 394466148 /nfs/dbraw/zinc/46/61/48/394466148.db2.gz IUQTWVYKRPQSDB-DZKIICNBSA-N 1 1 293.407 2.098 1 0 CEAFMO CCC1C(=O)[n+]2ccsc2N(Cc2ccccc2)C1=O ZINC000040554849 174330679 /nfs/dbraw/zinc/33/06/79/174330679.db2.gz LUOHAUKLDDQULR-LBPRGKRZSA-N 1 1 287.364 2.168 1 0 CEAFMO Cc1ccccc1-c1nc(CN2CC[NH+](C)CC2)co1 ZINC000072139948 176322732 /nfs/dbraw/zinc/32/27/32/176322732.db2.gz LAZLDDCFGLZADA-UHFFFAOYSA-N 1 1 271.364 2.397 1 0 CEAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@H+](C)CC[C@@]12CCCC2=O ZINC000049112792 526213528 /nfs/dbraw/zinc/21/35/28/526213528.db2.gz NPTQCCOSNZPHHA-IAGOWNOFSA-N 1 1 284.359 2.217 1 0 CEAFMO Cc1ccc2c(c1)[C@]1(C(=O)N2)[N@@H+](C)CC[C@@]12CCCC2=O ZINC000049112792 526213529 /nfs/dbraw/zinc/21/35/29/526213529.db2.gz NPTQCCOSNZPHHA-IAGOWNOFSA-N 1 1 284.359 2.217 1 0 CEAFMO Cc1n[nH]c2c1c(OCC[NH3+])nc1ccc(Cl)cc21 ZINC000028957026 171581281 /nfs/dbraw/zinc/58/12/81/171581281.db2.gz IFXYIEBIUMTSCX-UHFFFAOYSA-N 1 1 276.727 2.410 1 0 CEAFMO CO[C@H]1C=C[C@@]23CC[N@@H+](Cc4cc5c(cc42)OCO5)[C@H]3C1 ZINC000085924468 560066306 /nfs/dbraw/zinc/06/63/06/560066306.db2.gz HATSAIPBKRRCME-AFAVFJNCSA-N 1 1 285.343 2.216 1 0 biogenic,in-vitro CEAFMO Cc1ccc(F)c2cc(C(=O)N3CC[NH+](C)CC3)[nH]c21 ZINC000084654852 178910475 /nfs/dbraw/zinc/91/04/75/178910475.db2.gz KLOKMUJUEXOUDA-UHFFFAOYSA-N 1 1 275.327 2.003 1 0 CEAFMO C[C@@H]1C[N@@H+](C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@@H]1O ZINC000145855450 571850608 /nfs/dbraw/zinc/85/06/08/571850608.db2.gz JUXRVSRUBIFVKE-BYRYDROYSA-N 1 1 256.349 2.119 1 0 endogenous,in-man CEAFMO O=CN1CCCC[C@H]1[C@@H]1CC[C@H]2CCCC[N@H+]2C1 ZINC000005224366 170077606 /nfs/dbraw/zinc/07/76/06/170077606.db2.gz LUGPGVVCVOWJLT-KFWWJZLASA-N 1 1 250.386 2.262 1 0 CEAFMO O=C1c2c(ccc(Cl)c2Cl)[C@@H]2C[NH2+]CCN12 ZINC000036270496 172564698 /nfs/dbraw/zinc/56/46/98/172564698.db2.gz LGWMDPQPQYEPII-QMMMGPOBSA-N 1 1 257.120 2.094 1 0 CEAFMO Cc1ccc(C(=O)CC[N@@H+](CCO)C(C)(C)C)o1 ZINC000045357627 175362170 /nfs/dbraw/zinc/36/21/70/175362170.db2.gz LWZBVBBEWLVWMC-UHFFFAOYSA-N 1 1 253.342 2.254 1 0 CEAFMO c1csc(C[N@H+]2CC[C@H]3[C@@H]2CCN3c2ncccn2)c1 ZINC000096092100 185095054 /nfs/dbraw/zinc/09/50/54/185095054.db2.gz ZKVLEMFNCKCHIK-KBPBESRZSA-N 1 1 286.404 2.391 1 0 CEAFMO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2[C@H](C)C[N@H+]3C ZINC000096921444 185130757 /nfs/dbraw/zinc/13/07/57/185130757.db2.gz SPLMGOUKRILOLN-AWBCAMRRSA-N 1 1 270.376 2.290 1 0 CEAFMO COc1ccc(C(=O)O[C@@H]2CC[N@H+]3CC[C@H](C)[C@H]23)cc1 ZINC000005495998 170104402 /nfs/dbraw/zinc/10/44/02/170104402.db2.gz PIRUMYPCEYRZQG-NILFDRSVSA-N 1 1 275.348 2.335 1 0 CEAFMO COc1ccc(O)c(-c2nc3ccc(C(N)=[NH2+])cc3[nH]2)c1 ZINC000008657209 170344313 /nfs/dbraw/zinc/34/43/13/170344313.db2.gz ZFCKHJJALHETHG-UHFFFAOYSA-N 1 1 282.303 2.228 1 0 in-vivo CEAFMO C[N@H+]1C[C@H]2C[C@@H]1CN2c1ccc(-c2ccccc2)nn1 ZINC000049116604 524027168 /nfs/dbraw/zinc/02/71/68/524027168.db2.gz GJYSEBOVCLZXAI-ZIAGYGMSSA-N 1 1 266.348 2.036 1 0 CEAFMO C[N@H+]1CCC=C([C@H]2SCC(=O)N2Cc2ccccc2)C1 ZINC000045301074 175354985 /nfs/dbraw/zinc/35/49/85/175354985.db2.gz GDUOJLYDLHEXOD-MRXNPFEDSA-N 1 1 288.416 2.350 1 0 CEAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(=O)n(C)n2)cc1 ZINC000072316411 176368697 /nfs/dbraw/zinc/36/86/97/176368697.db2.gz OLADFXRHWWGOMN-CQSZACIVSA-N 1 1 297.402 2.474 1 0 CEAFMO O=C1[C@H]2C[N@@H+](CC3CC3)C[C@@H]2CN1c1ccsc1 ZINC000299842344 333187691 /nfs/dbraw/zinc/18/76/91/333187691.db2.gz MMKJKQIPWGEDDE-YPMHNXCESA-N 1 1 262.378 2.053 1 0 CEAFMO CO[C@@H]1C=CC2=CC[N@H+]3CCc4cc5c(cc4[C@@]23C1)OCO5 ZINC000085730714 571788017 /nfs/dbraw/zinc/78/80/17/571788017.db2.gz TVOFUERNMZTYRM-RDTXWAMCSA-N 1 1 297.354 2.384 1 0 endogenous,in-man CEAFMO Cn1cnc(-c2ccccc2)c1CNc1cc[nH+]c(N)n1 ZINC000040378965 174249611 /nfs/dbraw/zinc/24/96/11/174249611.db2.gz AEWSMFZMWDEESK-UHFFFAOYSA-N 1 1 280.335 2.071 1 0 CEAFMO O=C1c2c(cc(Cl)cc2C(F)(F)F)[C@@H]2C[NH2+]CCN12 ZINC000035272936 172093315 /nfs/dbraw/zinc/09/33/15/172093315.db2.gz RCIIYIDXACVAQP-VIFPVBQESA-N 1 1 290.672 2.459 1 0 CEAFMO c1cnn(-c2ccccc2[C@@H]2Cc3[nH+]ccn3C2)c1 ZINC000040379317 174249850 /nfs/dbraw/zinc/24/98/50/174249850.db2.gz IPPGENORPYHMGX-GFCCVEGCSA-N 1 1 250.305 2.409 1 0 CEAFMO OCC[C@@H]1CN(C2CCSCC2)CC[N@H+]1C1CCCC1 ZINC000020905468 171278862 /nfs/dbraw/zinc/27/88/62/171278862.db2.gz IZQOHXHIIDOEJF-MRXNPFEDSA-N 1 1 298.496 2.193 3 0 CEAFMO OCC[C@@H]1C[N@@H+](C2CCSCC2)CCN1C1CCCC1 ZINC000020905468 171278863 /nfs/dbraw/zinc/27/88/63/171278863.db2.gz IZQOHXHIIDOEJF-MRXNPFEDSA-N 1 1 298.496 2.193 3 0 CEAFMO OCC[C@@H]1C[N@H+](C2CCSCC2)CCN1C1CCCC1 ZINC000020905468 171278865 /nfs/dbraw/zinc/27/88/65/171278865.db2.gz IZQOHXHIIDOEJF-MRXNPFEDSA-N 1 1 298.496 2.193 3 0 CEAFMO COc1cc[nH+]c(CCc2nc3c(nccc3OC)[nH]2)c1 ZINC000072109809 176317355 /nfs/dbraw/zinc/31/73/55/176317355.db2.gz CGHCMKDMEHMAFF-UHFFFAOYSA-N 1 1 284.319 2.155 1 0 CEAFMO Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2cc[nH+]cc12 ZINC000096142568 185106339 /nfs/dbraw/zinc/10/63/39/185106339.db2.gz OFUOYOQGXXXBHD-UHFFFAOYSA-N 1 1 287.344 2.164 1 0 CEAFMO Cc1ccccc1[C@@H](c1nccn1C)N1CC[NH+](C)CC1 ZINC000028246948 171553517 /nfs/dbraw/zinc/55/35/17/171553517.db2.gz XEBIIJGVUIBGNV-INIZCTEOSA-N 1 1 284.407 2.065 1 0 CEAFMO C[N@H+]1CCC=C([C@@H]2SCC(=O)N2c2ccccc2)C1 ZINC000045286477 175353353 /nfs/dbraw/zinc/35/33/53/175353353.db2.gz BSRXRTYLTBWZAC-HNNXBMFYSA-N 1 1 274.389 2.354 1 0 CEAFMO C[N@H+]1CCC=C([C@@H]2SCC(=O)N2Cc2ccccc2)C1 ZINC000045301076 175355145 /nfs/dbraw/zinc/35/51/45/175355145.db2.gz GDUOJLYDLHEXOD-INIZCTEOSA-N 1 1 288.416 2.350 1 0 CEAFMO CO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1nc(C)cs1)C2 ZINC000299842482 333187913 /nfs/dbraw/zinc/18/79/13/333187913.db2.gz GYBZXMCMOKNNSJ-TZMCWYRMSA-N 1 1 282.409 2.221 1 0 CEAFMO CO[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1nc(C)cs1)C2 ZINC000299842482 333187914 /nfs/dbraw/zinc/18/79/14/333187914.db2.gz GYBZXMCMOKNNSJ-TZMCWYRMSA-N 1 1 282.409 2.221 1 0 CEAFMO c1csc(C[N@H+]2CC[C@H]3[C@H]2CCN3c2ncccn2)c1 ZINC000107819379 186192943 /nfs/dbraw/zinc/19/29/43/186192943.db2.gz ZKVLEMFNCKCHIK-KGLIPLIRSA-N 1 1 286.404 2.391 1 0 CEAFMO CNC(=O)[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013862754 170605721 /nfs/dbraw/zinc/60/57/21/170605721.db2.gz ABJWYMYTLWBPQC-OLZOCXBDSA-N 1 1 266.772 2.121 1 0 CEAFMO C[N@H+]1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000049112478 362340427 /nfs/dbraw/zinc/34/04/27/362340427.db2.gz BSDCVOMOZRWDIN-DUTNFGBUSA-N 1 1 262.397 2.022 1 0 CEAFMO CCCCc1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1 ZINC000001575021 560182469 /nfs/dbraw/zinc/18/24/69/560182469.db2.gz PCJOVXVEEYNISX-UHFFFAOYSA-N 1 1 273.384 2.215 1 0 in-vitro CEAFMO NC(=O)c1cccc2nc(C3C[NH+](C4CCCC4)C3)[nH]c21 ZINC000040829607 581100488 /nfs/dbraw/zinc/10/04/88/581100488.db2.gz PTDSTHHQYSGBJK-UHFFFAOYSA-N 1 1 284.363 2.004 1 0 CEAFMO C[N@@H+](Cc1cccs1)[C@@H]1CCC[C@H]2CN(C(N)=O)C[C@H]21 ZINC000299842587 333187694 /nfs/dbraw/zinc/18/76/94/333187694.db2.gz UERJJLIMCJTDDG-IACUBPJLSA-N 1 1 293.436 2.359 1 0 CEAFMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@H+](C)CC[C@@]12CCCC2=O ZINC000049112793 526196719 /nfs/dbraw/zinc/19/67/19/526196719.db2.gz NPTQCCOSNZPHHA-SJORKVTESA-N 1 1 284.359 2.217 1 0 CEAFMO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[N@@H+](C)CC[C@@]12CCCC2=O ZINC000049112793 526196731 /nfs/dbraw/zinc/19/67/31/526196731.db2.gz NPTQCCOSNZPHHA-SJORKVTESA-N 1 1 284.359 2.217 1 0 CEAFMO Nc1nc(N)c2c(Cc3ccccc3)cccc2[nH+]1 ZINC000005974620 170164977 /nfs/dbraw/zinc/16/49/77/170164977.db2.gz CDGWFSIFFBPFLL-UHFFFAOYSA-N 1 1 250.305 2.385 1 0 CEAFMO CCCCS(=O)(=O)c1ccc2c(c1)C[NH2+][C@@H](CF)C2 ZINC000014951709 170649777 /nfs/dbraw/zinc/64/97/77/170649777.db2.gz JBXKJQMZTVUBIM-CYBMUJFWSA-N 1 1 285.384 2.244 1 0 CEAFMO O=C(c1ccccc1)N1C[C@H]2C[C@@H](C1)C[N@H+](CC1CC1)C2 ZINC000019865829 170899769 /nfs/dbraw/zinc/89/97/69/170899769.db2.gz PYABOKZLLAAEOX-IYBDPMFKSA-N 1 1 284.403 2.491 1 0 CEAFMO C[N@H+]1CCC=C([C@@H]2SCC(=O)N2c2cccc(O)c2)C1 ZINC000045289898 175353971 /nfs/dbraw/zinc/35/39/71/175353971.db2.gz BZKBULDEHOKLFO-HNNXBMFYSA-N 1 1 290.388 2.060 1 0 CEAFMO C[N@H+]1CCC=C([C@H]2SCC(=O)N2c2cccc(O)c2)C1 ZINC000045289895 175354081 /nfs/dbraw/zinc/35/40/81/175354081.db2.gz BZKBULDEHOKLFO-OAHLLOKOSA-N 1 1 290.388 2.060 1 0 CEAFMO COC/C=C/[C@@H]1c2cc(O)c(OC)cc2CC[N@H+]1C ZINC000045352087 175361672 /nfs/dbraw/zinc/36/16/72/175361672.db2.gz HCKBUYXSIWUQJM-MUBLQREKSA-N 1 1 263.337 2.132 1 0 CEAFMO COC/C=C/[C@@H]1c2cc(O)c(OC)cc2CC[N@@H+]1C ZINC000045352087 175361673 /nfs/dbraw/zinc/36/16/73/175361673.db2.gz HCKBUYXSIWUQJM-MUBLQREKSA-N 1 1 263.337 2.132 1 0 CEAFMO CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3C[N@@H+](C)[C@H]2[C@]31C ZINC000085493088 560075013 /nfs/dbraw/zinc/07/50/13/560075013.db2.gz RYAHJFGVOCZDEI-WQLUIHPRSA-N 1 1 263.381 2.160 1 0 biogenic,in-vitro CEAFMO COc1ccccc1C[N@@H+]1CC[C@@]2(C[C@@H](OC)CO2)C1 ZINC000299842236 333187742 /nfs/dbraw/zinc/18/77/42/333187742.db2.gz DQMDGMOIYJJWNS-GDBMZVCRSA-N 1 1 277.364 2.075 1 0 CEAFMO C(O[C@H]1CC[C@H]2[C@@H]1OCC[N@H+]2CC1CCOCC1)C1CC1 ZINC000299842486 333187957 /nfs/dbraw/zinc/18/79/57/333187957.db2.gz HANHVUDOZONGRF-ULQDDVLXSA-N 1 1 295.423 2.071 1 0 CEAFMO c1cncc(N2CC[C@@H]3C[N@H+](CC4CC4)C[C@H]3C2)c1 ZINC000299843752 333187685 /nfs/dbraw/zinc/18/76/85/333187685.db2.gz XNJLQENLVMHYPQ-CABCVRRESA-N 1 1 257.381 2.250 1 0 CEAFMO CC1=C[C@@H]2[C@@H]3Cc4ccc(=O)[nH]c4[C@@]2(C1)[N@@H+](C)CCC3 ZINC000085530430 560073426 /nfs/dbraw/zinc/07/34/26/560073426.db2.gz IQQMMSOXSDUNNH-QEORTHHSSA-N 1 1 270.376 2.434 1 0 biogenic,in-vitro CEAFMO CO[C@H]1C=CC2=CC[N@H+]3CCc4cc5c(cc4[C@@]23C1)OCO5 ZINC000070454459 571780490 /nfs/dbraw/zinc/78/04/90/571780490.db2.gz TVOFUERNMZTYRM-KBXCAEBGSA-N 1 1 297.354 2.384 1 0 endogenous,in-man CEAFMO Nc1nc(N)c2cc(COC(=O)c3ccccc3)ccc2[nH+]1 ZINC000005974473 170164824 /nfs/dbraw/zinc/16/48/24/170164824.db2.gz SJYUOOBTFJKJBO-UHFFFAOYSA-N 1 1 294.314 2.151 1 0 CEAFMO