smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000007996837 170313043 /nfs/dbraw/zinc/31/30/43/170313043.db2.gz YQYVFVRQLZMJKJ-UUWFMWQGSA-N 1 1 271.404 3.326 1 0 CGAFMO c1ccc(CC[C@H]2CCCC[C@@H]2NC2=[NH+]CCO2)cc1 ZINC000013807967 170595849 /nfs/dbraw/zinc/59/58/49/170595849.db2.gz MGQIWQQQIZXANT-CVEARBPZSA-N 1 1 272.392 3.154 1 0 CGAFMO C[C@H]1CCCC[N@H+]1Cc1ccc(N2CCCC2=O)cc1 ZINC000095590551 185014457 /nfs/dbraw/zinc/01/44/57/185014457.db2.gz KQGXGHHNRQQELD-AWEZNQCLSA-N 1 1 272.392 3.188 1 0 CGAFMO Cn1c2ccccc2c2c1[nH+]c1c(c2N)CCCC1 ZINC000026577511 171493167 /nfs/dbraw/zinc/49/31/67/171493167.db2.gz HKFMIMNAFISVEJ-UHFFFAOYSA-N 1 1 251.333 3.188 1 0 CGAFMO COc1ccc(-c2nc(C[N@H+]3[C@H](C)C=C[C@@H]3C)co2)cc1 ZINC000072186517 176335751 /nfs/dbraw/zinc/33/57/51/176335751.db2.gz WTVNJGGCGUFTJD-BETUJISGSA-N 1 1 284.359 3.499 1 0 CGAFMO COc1ccc(-c2nc(C[N@@H+]3[C@H](C)C=C[C@@H]3C)co2)cc1 ZINC000072186517 176335752 /nfs/dbraw/zinc/33/57/52/176335752.db2.gz WTVNJGGCGUFTJD-BETUJISGSA-N 1 1 284.359 3.499 1 0 CGAFMO C[N@@H+](Cc1ccco1)Cc1ccc(O)c2ncccc12 ZINC000036380692 172627349 /nfs/dbraw/zinc/62/73/49/172627349.db2.gz YNZLXDIXGHKZTO-UHFFFAOYSA-N 1 1 268.316 3.165 3 0 CGAFMO CCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)[N@H+]1C ZINC000085870167 179192478 /nfs/dbraw/zinc/19/24/78/179192478.db2.gz VFMQEDIHEJZHAD-BQFCYCMXSA-N 1 1 289.419 3.332 1 0 CGAFMO CC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000136551447 187882584 /nfs/dbraw/zinc/88/25/84/187882584.db2.gz IYPQGOIPSVXEBK-YLFCFFPRSA-N 1 1 257.377 3.150 1 0 CGAFMO Cc1c(Sc2c(C)cccc2C)[nH]c2nc(N)[nH+]c(N)c12 ZINC000045367476 175362879 /nfs/dbraw/zinc/36/28/79/175362879.db2.gz SXEALZPGUDWSCI-UHFFFAOYSA-N 1 1 299.403 3.199 1 0 CGAFMO COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000001567791 274140715 /nfs/dbraw/zinc/14/07/15/274140715.db2.gz DZUOQMBJJSBONO-AWEZNQCLSA-N 1 1 281.355 3.153 1 0 CGAFMO C[C@H](O)C[N@@H+]1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585270 185013246 /nfs/dbraw/zinc/01/32/46/185013246.db2.gz YYQAYXMWMPNPOG-RRQGHBQHSA-N 1 1 294.398 3.307 1 0 CGAFMO COc1cc2c(cc1OC)[C@H]1CCC[N@H+]1C(C)(C)C2 ZINC000020807631 171273167 /nfs/dbraw/zinc/27/31/67/171273167.db2.gz IZVBCHIGADVWGP-CYBMUJFWSA-N 1 1 261.365 3.175 1 0 CGAFMO c1coc(C[N@H+]2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640652 581092419 /nfs/dbraw/zinc/09/24/19/581092419.db2.gz FLZNZODFDWZMJE-HNNXBMFYSA-N 1 1 296.374 3.232 1 0 CGAFMO COc1cc2c3c(c1)-c1ccccc1C[C@@H]3[N@@H+](C)CC2 ZINC000095595935 185014912 /nfs/dbraw/zinc/01/49/12/185014912.db2.gz UVNXQKRQDGRTSE-KRWDZBQOSA-N 1 1 265.356 3.447 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=S)n(c32)C[C@H]1C ZINC000005503482 170105151 /nfs/dbraw/zinc/10/51/51/170105151.db2.gz WTTIBCHOELPGFK-GFCCVEGCSA-N 1 1 287.432 3.495 1 0 CGAFMO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=S)n(c32)C[C@H]1C ZINC000005503482 170105153 /nfs/dbraw/zinc/10/51/53/170105153.db2.gz WTTIBCHOELPGFK-GFCCVEGCSA-N 1 1 287.432 3.495 1 0 CGAFMO CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CC[N@H+]2C ZINC000005954585 170162070 /nfs/dbraw/zinc/16/20/70/170162070.db2.gz JYRBQCWXZNDERM-XIRDDKMYSA-N 1 1 259.393 3.326 1 0 CGAFMO C[N@H+]1CCc2cccc3c2[C@@H]1Cc1c(O)cccc1-3 ZINC000005966966 170163969 /nfs/dbraw/zinc/16/39/69/170163969.db2.gz DHEGCVSPEQBWJL-HNNXBMFYSA-N 1 1 251.329 3.144 1 0 CGAFMO O[C@@H]1CCC[N@H+](C2(c3cccs3)CCCCC2)C1 ZINC000006010174 170168707 /nfs/dbraw/zinc/16/87/07/170168707.db2.gz QXNSHQCUSSUWAK-CYBMUJFWSA-N 1 1 265.422 3.364 1 0 CGAFMO COc1ccc2c(c1)OC[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]21 ZINC000040434732 174261057 /nfs/dbraw/zinc/26/10/57/174261057.db2.gz PWFWFOUAVPITTG-MAUKXSAKSA-N 1 1 295.382 3.303 1 0 CGAFMO CCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1CC ZINC000096927320 185131428 /nfs/dbraw/zinc/13/14/28/185131428.db2.gz OUHXNGGSADPDMH-MRXNPFEDSA-N 1 1 274.408 3.452 1 0 CGAFMO Fc1ccc2c(c1)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]1CO2 ZINC000040677035 174373895 /nfs/dbraw/zinc/37/38/95/174373895.db2.gz GSWFHQKRRUUVKI-RHSMWYFYSA-N 1 1 283.346 3.434 1 0 CGAFMO CCCC[N@H+]1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927499 185131399 /nfs/dbraw/zinc/13/13/99/185131399.db2.gz NWSIBAAZTRKSQG-HNNXBMFYSA-N 1 1 260.381 3.198 1 0 CGAFMO CCc1ccc(Cn2c3ccccc3n(C)c2=[NH2+])cc1 ZINC000169310396 188657010 /nfs/dbraw/zinc/65/70/10/188657010.db2.gz JZNCMLZEOLJATQ-UHFFFAOYSA-N 1 1 265.360 3.070 1 0 CGAFMO CC[C@H]1CCC[N@H+]1Cn1cnc2c3ccccc3nc-2c1O ZINC000008578609 170341536 /nfs/dbraw/zinc/34/15/36/170341536.db2.gz ALJXYQNISKDYBT-LBPRGKRZSA-N 1 1 296.374 3.074 1 0 CGAFMO C/C=C\c1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000027325417 171513637 /nfs/dbraw/zinc/51/36/37/171513637.db2.gz DCMSQGZJUOFZNO-TULIJAJESA-N 1 1 299.414 3.459 1 0 CGAFMO COc1cccc(-c2ccc3cc[nH+]c(N)c3c2)c1 ZINC000045188889 175326264 /nfs/dbraw/zinc/32/62/64/175326264.db2.gz IDLMAPJTVBIVBO-UHFFFAOYSA-N 1 1 250.301 3.493 1 0 CGAFMO CCCCCCC(=O)Nc1ccc2[nH+]c(N)[nH]c2c1 ZINC000045357218 175362163 /nfs/dbraw/zinc/36/21/63/175362163.db2.gz LIAYQOPRAMBWGP-UHFFFAOYSA-N 1 1 260.341 3.054 1 0 CGAFMO Oc1ccc(-c2nc(C[NH2+]Cc3ccccc3)co2)cc1 ZINC000072180555 176334500 /nfs/dbraw/zinc/33/45/00/176334500.db2.gz SDOFDHLDCRTCPM-UHFFFAOYSA-N 1 1 280.327 3.337 1 0 CGAFMO C[NH+](C)CCc1c2cnccc2[nH]c1-c1ccccc1 ZINC000096142570 185106542 /nfs/dbraw/zinc/10/65/42/185106542.db2.gz GRZMIEOCEFYZTK-UHFFFAOYSA-N 1 1 265.360 3.334 1 0 CGAFMO C[C@H]1C[C@@H](OC[C@@H](O)C[N@H+]2CCCC[C@@H]2C)CC(C)(C)C1 ZINC000006052781 170172607 /nfs/dbraw/zinc/17/26/07/170172607.db2.gz LCFNNCZGMKGIEF-LUKYLMHMSA-N 1 1 297.483 3.453 1 0 CGAFMO COc1cc2c(cc1O)C[N@@H+](CC1CCCCC1)CC2 ZINC000040379453 174250417 /nfs/dbraw/zinc/25/04/17/174250417.db2.gz DJRPQPQDNOCDOJ-UHFFFAOYSA-N 1 1 275.392 3.339 1 0 CGAFMO C[N@@H+](Cc1ccccc1)Cc1cc(=O)oc2ccccc12 ZINC000072136689 176322267 /nfs/dbraw/zinc/32/22/67/176322267.db2.gz IHQCJCALZYMEJH-UHFFFAOYSA-N 1 1 279.339 3.425 3 0 CGAFMO Cc1n[nH]c(CCC[N@H+]2CCC[C@@H]2c2nccs2)c1C ZINC000020167446 171040403 /nfs/dbraw/zinc/04/04/03/171040403.db2.gz FZLAUUIEPQQJEU-CQSZACIVSA-N 1 1 290.436 3.253 1 0 CGAFMO Cc1[nH]nc(CCC[N@@H+]2CCC[C@@H]2c2nccs2)c1C ZINC000020167446 171040405 /nfs/dbraw/zinc/04/04/05/171040405.db2.gz FZLAUUIEPQQJEU-CQSZACIVSA-N 1 1 290.436 3.253 1 0 CGAFMO Cc1[nH]nc(CCC[N@H+]2CCC[C@@H]2c2nccs2)c1C ZINC000020167446 171040408 /nfs/dbraw/zinc/04/04/08/171040408.db2.gz FZLAUUIEPQQJEU-CQSZACIVSA-N 1 1 290.436 3.253 1 0 CGAFMO O[C@@H]1CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C1 ZINC000006117796 560205293 /nfs/dbraw/zinc/20/52/93/560205293.db2.gz YZHQOLWNBFSHQZ-FLTUCWPJSA-N 1 1 296.414 3.248 1 0 in-vitro CGAFMO COc1c(O)cc2c3c1-c1ccccc1C[C@@H]3[N@H+](C)CC2 ZINC000013481244 571702324 /nfs/dbraw/zinc/70/23/24/571702324.db2.gz AKXOIHNFHOEPHN-AWEZNQCLSA-N 1 1 281.355 3.153 1 0 endogenous,in-man CGAFMO Nc1[nH+]cnc2c1c(-c1ccccc1)cn2C1CC1 ZINC000040845473 581100447 /nfs/dbraw/zinc/10/04/47/581100447.db2.gz QXUOJUUIQTYMHB-UHFFFAOYSA-N 1 1 250.305 3.015 1 0 CGAFMO COc1cccc2c1C[N@@H+](C)C[C@@H]2c1ccccc1 ZINC000095562988 185009762 /nfs/dbraw/zinc/00/97/62/185009762.db2.gz OBCHZURPAABPDI-OAHLLOKOSA-N 1 1 253.345 3.273 1 0 CGAFMO C[NH+]1CCN(C2=Nc3ccccc3Nc3sccc32)CC1 ZINC000053166142 842076555 /nfs/dbraw/zinc/07/65/55/842076555.db2.gz MNBFSNRNYWIQOH-UHFFFAOYSA-N 1 1 298.415 3.131 1 0 CGAFMO COc1cccc2c1C[N@@H+](C)C[C@H]2c1ccccc1 ZINC000095562987 185008807 /nfs/dbraw/zinc/00/88/07/185008807.db2.gz OBCHZURPAABPDI-HNNXBMFYSA-N 1 1 253.345 3.273 1 0 CGAFMO C[N@@H+]1Cc2cc(O)ccc2[C@H](c2ccc(F)c(F)c2)C1 ZINC000095559819 185009080 /nfs/dbraw/zinc/00/90/80/185009080.db2.gz WBMAKFNAAWXWBA-AWEZNQCLSA-N 1 1 275.298 3.248 1 0 CGAFMO CCN1CC[N@H+](CC)[C@H]2CCn3c4ccccc4c(C)c3[C@@H]21 ZINC000096902291 185128599 /nfs/dbraw/zinc/12/85/99/185128599.db2.gz MUSXVMKGXCZWOB-PKOBYXMFSA-N 1 1 297.446 3.421 1 0 CGAFMO CCN1CC[N@@H+](CC)[C@H]2CCn3c4ccccc4c(C)c3[C@@H]21 ZINC000096902291 185128602 /nfs/dbraw/zinc/12/86/02/185128602.db2.gz MUSXVMKGXCZWOB-PKOBYXMFSA-N 1 1 297.446 3.421 1 0 CGAFMO CCc1ccc2[nH]c(=O)n3c2c1C[N@H+](CC=C(C)C)[C@@H](C)C3 ZINC000006425664 170200373 /nfs/dbraw/zinc/20/03/73/170200373.db2.gz YAVRZURNTUPDQJ-ZDUSSCGKSA-N 1 1 299.418 3.475 1 0 CGAFMO COc1ccc2c3c1O[C@H]1C[C@@H](C)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000040701213 174378882 /nfs/dbraw/zinc/37/88/82/174378882.db2.gz MIRRIHZVWPASFL-YKUFKEQRSA-N 1 1 299.414 3.000 1 0 CGAFMO Cc1ccccc1-c1nnc(NC(=[NH2+])NC2CCC2)s1 ZINC000028004738 171543469 /nfs/dbraw/zinc/54/34/69/171543469.db2.gz FAFDUNBXPAFKQA-UHFFFAOYSA-N 1 1 287.392 3.002 1 0 CGAFMO CNc1[nH+]cnc2c1c(-c1cccc(O)c1)cn2C(C)C ZINC000045369436 175363561 /nfs/dbraw/zinc/36/35/61/175363561.db2.gz CHOWNNXMRTVILJ-UHFFFAOYSA-N 1 1 282.347 3.427 1 0 CGAFMO C[C@@H](C(=O)Nc1nsc2ccccc21)[NH+]1CCCCC1 ZINC000040406186 174254080 /nfs/dbraw/zinc/25/40/80/174254080.db2.gz YWSDJNPICPHXED-NSHDSACASA-N 1 1 289.404 3.109 1 0 CGAFMO Cc1ccccc1C[C@@H]1c2ccc(O)cc2CC[N@@H+]1C ZINC000045350001 175361519 /nfs/dbraw/zinc/36/15/19/175361519.db2.gz HKYVEEPQWZMBJJ-GOSISDBHSA-N 1 1 267.372 3.472 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@H]1C ZINC000006495428 170207231 /nfs/dbraw/zinc/20/72/31/170207231.db2.gz DTGOWMMXWSNHHT-OLZOCXBDSA-N 1 1 285.391 3.473 1 0 CGAFMO C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@H]2CCC[N@H+]3C ZINC000085530528 560073419 /nfs/dbraw/zinc/07/34/19/560073419.db2.gz ACTWVCSRWJSTOF-AYMQEEERSA-N 1 1 256.393 3.221 1 0 biogenic,in-vitro CGAFMO C[C@H]1CCCC[N@H+]1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295945 176112307 /nfs/dbraw/zinc/11/23/07/176112307.db2.gz VTZZJCPBRFDCIZ-ZDUSSCGKSA-N 1 1 287.359 3.046 1 0 CGAFMO CC(C)CC[N@H+]1CCC[C@@H](Nc2ccc3n[nH]cc3c2)C1 ZINC000028642361 581097093 /nfs/dbraw/zinc/09/70/93/581097093.db2.gz NSGMJAZKHYZPCN-MRXNPFEDSA-N 1 1 286.423 3.485 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3nc(N(C)C)n(c32)C[C@H]1C ZINC000005890363 170150944 /nfs/dbraw/zinc/15/09/44/170150944.db2.gz XPRRAZOZAHQIHS-CQSZACIVSA-N 1 1 298.434 3.273 1 0 CGAFMO CC(C)=CC[N@@H+]1Cc2cccc3nc(N(C)C)n(c32)C[C@H]1C ZINC000005890363 170150945 /nfs/dbraw/zinc/15/09/45/170150945.db2.gz XPRRAZOZAHQIHS-CQSZACIVSA-N 1 1 298.434 3.273 1 0 CGAFMO COc1nc2cccc3c2n1C[C@@H](C)[N@H+](CC=C(C)C)C3 ZINC000005890371 170151084 /nfs/dbraw/zinc/15/10/84/170151084.db2.gz FURQJJKMMDAQSF-CYBMUJFWSA-N 1 1 285.391 3.215 1 0 CGAFMO COc1nc2cccc3c2n1C[C@@H](C)[N@@H+](CC=C(C)C)C3 ZINC000005890371 170151086 /nfs/dbraw/zinc/15/10/86/170151086.db2.gz FURQJJKMMDAQSF-CYBMUJFWSA-N 1 1 285.391 3.215 1 0 CGAFMO C[N@H+]1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1 ZINC000072142446 176323764 /nfs/dbraw/zinc/32/37/64/176323764.db2.gz KEIRMFURGIUOGY-SWLSCSKDSA-N 1 1 251.320 3.338 1 0 CGAFMO CC(=O)O[C@@]1(c2ccccc2)CC[N@H+](C)[C@@H]2CCCC[C@@H]21 ZINC000169303144 278221511 /nfs/dbraw/zinc/22/15/11/278221511.db2.gz TYRBZUUHADCCGQ-RCCFBDPRSA-N 1 1 287.403 3.339 1 0 CGAFMO CCCC[N@@H+](C)CCCOc1cccc(O)c1C(=O)CC ZINC000095561888 185009197 /nfs/dbraw/zinc/00/91/97/185009197.db2.gz FYLILILMERPXAY-UHFFFAOYSA-N 1 1 293.407 3.486 1 0 CGAFMO C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@@H]2CCC[N@H+]3C ZINC000014583534 560222351 /nfs/dbraw/zinc/22/23/51/560222351.db2.gz ACTWVCSRWJSTOF-SZOQZIPDSA-N 1 1 256.393 3.221 1 0 biogenic,in-vitro CGAFMO COc1cc(C2=C[C@H]3C[C@@H](C2)C[N@@H+](C)C3)cnc1Cl ZINC000095575262 185010813 /nfs/dbraw/zinc/01/08/13/185010813.db2.gz DRZJLSBEDUUOBI-MNOVXSKESA-N 1 1 278.783 3.099 1 0 CGAFMO C[C@H]1CC[C@]23CC[N@@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000040461411 174270410 /nfs/dbraw/zinc/27/04/10/174270410.db2.gz YYMMTLGSPVPZOZ-BIMQEMHKSA-N 1 1 271.404 3.326 1 0 CGAFMO CCCC[N@H+]1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12 ZINC000045300073 175355136 /nfs/dbraw/zinc/35/51/36/175355136.db2.gz RAQDULZLQRNSQF-ZWKOTPCHSA-N 1 1 289.419 3.323 1 0 CGAFMO c1nnn(-c2cc[nH+]cc2)c1-c1ccc2ccccc2c1 ZINC000071281781 176108776 /nfs/dbraw/zinc/10/87/76/176108776.db2.gz HDRATJLMZLLEKE-UHFFFAOYSA-N 1 1 272.311 3.483 1 0 CGAFMO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C(C)C ZINC000049125443 519430102 /nfs/dbraw/zinc/43/01/02/519430102.db2.gz VXGOAJJEESHRSD-INIZCTEOSA-N 1 1 299.418 3.136 1 0 CGAFMO C/C=C1/[C@@H]2[N@H+]3CC[C@]24c2ccccc2N[C@@H]4C[C@@H]1CC3 ZINC000014857211 571726098 /nfs/dbraw/zinc/72/60/98/571726098.db2.gz DSEPQHRHLTVWHD-YHWPGXLRSA-N 1 1 266.388 3.163 1 0 endogenous,in-man CGAFMO c1coc(C[N@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)c1 ZINC000028640649 581092278 /nfs/dbraw/zinc/09/22/78/581092278.db2.gz FLZNZODFDWZMJE-OAHLLOKOSA-N 1 1 296.374 3.232 1 0 CGAFMO O=C(c1ccc(F)cc1)[C@H]1CC[N@H+]2CCCC[C@@H]2C1 ZINC000006092744 170175838 /nfs/dbraw/zinc/17/58/38/170175838.db2.gz SNUWKAZFIKLPCA-DZGCQCFKSA-N 1 1 261.340 3.273 1 0 CGAFMO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1C ZINC000006490996 170206133 /nfs/dbraw/zinc/20/61/33/170206133.db2.gz HTESJNMSDCJHEM-GFCCVEGCSA-N 1 1 271.364 3.085 1 0 CGAFMO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1C ZINC000006490996 170206134 /nfs/dbraw/zinc/20/61/34/170206134.db2.gz HTESJNMSDCJHEM-GFCCVEGCSA-N 1 1 271.364 3.085 1 0 CGAFMO CC(C)=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495342 170207133 /nfs/dbraw/zinc/20/71/33/170207133.db2.gz LKUFOZJEZBLNMJ-ZDUSSCGKSA-N 1 1 285.391 3.302 1 0 CGAFMO C[C@@H]1CCCC[N@H+]1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295944 176112022 /nfs/dbraw/zinc/11/20/22/176112022.db2.gz VTZZJCPBRFDCIZ-CYBMUJFWSA-N 1 1 287.359 3.046 1 0 CGAFMO Cc1ccccc1-c1nc(C[N@H+]2CC=CCC2)co1 ZINC000072184186 176335385 /nfs/dbraw/zinc/33/53/85/176335385.db2.gz AVYAKTADSOENJK-UHFFFAOYSA-N 1 1 254.333 3.412 1 0 CGAFMO Cc1ccccc1-c1nc(C[N@@H+]2CC=CCC2)co1 ZINC000072184186 176335386 /nfs/dbraw/zinc/33/53/86/176335386.db2.gz AVYAKTADSOENJK-UHFFFAOYSA-N 1 1 254.333 3.412 1 0 CGAFMO C[N@@H+](CCc1ccccc1)C12C[C@H]3CC(C[C@H](C3)C1)O2 ZINC000040394496 174252677 /nfs/dbraw/zinc/25/26/77/174252677.db2.gz ABEFXLNBLGBRHY-OQSMONGASA-N 1 1 271.404 3.466 1 0 CGAFMO C[N@@H+]1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 ZINC000072114845 176318213 /nfs/dbraw/zinc/31/82/13/176318213.db2.gz IBEBXHWZADKACZ-KRWDZBQOSA-N 1 1 279.383 3.339 1 0 CGAFMO C[N@H+]1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 ZINC000072114845 176318214 /nfs/dbraw/zinc/31/82/14/176318214.db2.gz IBEBXHWZADKACZ-KRWDZBQOSA-N 1 1 279.383 3.339 1 0 CGAFMO C/C=C1/[C@@H]2[N@H+]3CC[C@]24c2ccccc2N(C)[C@@H]4C[C@@H]1CC3 ZINC000014857215 574048814 /nfs/dbraw/zinc/04/88/14/574048814.db2.gz VYHOVEWQRGHTOX-UKUCJNOYSA-N 1 1 280.415 3.187 1 0 endogenous,in-man CGAFMO [NH3+][C@@H](C(=O)NCc1ccccc1)c1cc2ccccc2s1 ZINC000084722984 178920965 /nfs/dbraw/zinc/92/09/65/178920965.db2.gz IOIWKZYZJJLIAR-MRXNPFEDSA-N 1 1 296.395 3.218 1 0 CGAFMO CC(C)=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488714 170205681 /nfs/dbraw/zinc/20/56/81/170205681.db2.gz LKUFOZJEZBLNMJ-CYBMUJFWSA-N 1 1 285.391 3.302 1 0 CGAFMO Cc1cc2c(s1)C[N@@H+](C)C[C@@H]2c1ccc(O)cc1 ZINC000038157554 174134670 /nfs/dbraw/zinc/13/46/70/174134670.db2.gz WYVRMOFIAKWKNH-CQSZACIVSA-N 1 1 259.374 3.339 1 0 CGAFMO c1cc(C[N@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640654 581092319 /nfs/dbraw/zinc/09/23/19/581092319.db2.gz BHBLZTDQIBBULS-MRXNPFEDSA-N 1 1 296.374 3.232 1 0 CGAFMO CCNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=NN1 ZINC000005807762 170142020 /nfs/dbraw/zinc/14/20/20/170142020.db2.gz KJAJGFQWPNSYEW-UHFFFAOYSA-N 1 1 298.777 3.293 1 0 CGAFMO C[C@H](C(=O)Nc1nsc2ccccc21)[NH+]1CCCCC1 ZINC000040406189 174254159 /nfs/dbraw/zinc/25/41/59/174254159.db2.gz YWSDJNPICPHXED-LLVKDONJSA-N 1 1 289.404 3.109 1 0 CGAFMO CC(C)CC[N@H+]1CCC[C@H](Nc2ccc3n[nH]cc3c2)C1 ZINC000028642363 581097103 /nfs/dbraw/zinc/09/71/03/581097103.db2.gz NSGMJAZKHYZPCN-INIZCTEOSA-N 1 1 286.423 3.485 1 0 CGAFMO COc1ccc(-c2nc(C[NH+]3[C@@H](C)C=C[C@@H]3C)co2)cc1 ZINC000072186518 176335813 /nfs/dbraw/zinc/33/58/13/176335813.db2.gz WTVNJGGCGUFTJD-STQMWFEESA-N 1 1 284.359 3.499 1 0 CGAFMO CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2C ZINC000028257324 171554824 /nfs/dbraw/zinc/55/48/24/171554824.db2.gz MZQKUSFOVTYSMR-KLZNWCGWSA-N 1 1 275.367 3.371 1 0 CGAFMO Nc1[nH+]ccc2ccc(-c3ccc4nccn4c3)cc12 ZINC000045230677 175334573 /nfs/dbraw/zinc/33/45/73/175334573.db2.gz YUJSGIUJPLJCOO-UHFFFAOYSA-N 1 1 260.300 3.132 1 0 CGAFMO c1cc(C[N@H+]2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640657 581092449 /nfs/dbraw/zinc/09/24/49/581092449.db2.gz BHBLZTDQIBBULS-INIZCTEOSA-N 1 1 296.374 3.232 1 0 CGAFMO C[NH+](C)[C@@H](Cc1ccccc1)C(=O)c1cccs1 ZINC000059866523 522032470 /nfs/dbraw/zinc/03/24/70/522032470.db2.gz RIMPFIUJKPYYMG-ZDUSSCGKSA-N 1 1 259.374 3.104 3 0 CGAFMO COc1ccccc1-c1csc(Cc2[nH+]c[nH]c2C)n1 ZINC000008577228 170341496 /nfs/dbraw/zinc/34/14/96/170341496.db2.gz NADMOKMSPBJASV-UHFFFAOYSA-N 1 1 285.372 3.441 1 0 CGAFMO CCC[N@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C ZINC000013765108 170590638 /nfs/dbraw/zinc/59/06/38/170590638.db2.gz ZEAPGLAZVMAAGJ-CSMYWGQOSA-N 1 1 259.393 3.326 1 0 CGAFMO Cc1n[nH]c(CCC[N@H+]2CCC[C@H]2c2nccs2)c1C ZINC000020167448 171041005 /nfs/dbraw/zinc/04/10/05/171041005.db2.gz FZLAUUIEPQQJEU-AWEZNQCLSA-N 1 1 290.436 3.253 1 0 CGAFMO Cc1[nH]nc(CCC[N@@H+]2CCC[C@H]2c2nccs2)c1C ZINC000020167448 171041008 /nfs/dbraw/zinc/04/10/08/171041008.db2.gz FZLAUUIEPQQJEU-AWEZNQCLSA-N 1 1 290.436 3.253 1 0 CGAFMO Cc1[nH]nc(CCC[N@H+]2CCC[C@H]2c2nccs2)c1C ZINC000020167448 171041009 /nfs/dbraw/zinc/04/10/09/171041009.db2.gz FZLAUUIEPQQJEU-AWEZNQCLSA-N 1 1 290.436 3.253 1 0 CGAFMO COc1ccc([C@@H]2C[N@@H+](C)Cc3sccc32)cc1OC ZINC000038157576 174135229 /nfs/dbraw/zinc/13/52/29/174135229.db2.gz ATXNYGFVEXTBIG-ZDUSSCGKSA-N 1 1 289.400 3.343 1 0 CGAFMO CC[N@H+]1CCc2ccccc2Cc2ccc(O)cc2CC1 ZINC000040380176 174250149 /nfs/dbraw/zinc/25/01/49/174250149.db2.gz JRBGFUMWOKMSLK-UHFFFAOYSA-N 1 1 281.399 3.404 1 0 CGAFMO COc1ccc2c(c1)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]1CO2 ZINC000040655944 174365567 /nfs/dbraw/zinc/36/55/67/174365567.db2.gz YEFAFNGWRUUUQI-CRAIPNDOSA-N 1 1 295.382 3.303 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@@H]1C ZINC000006495382 170207415 /nfs/dbraw/zinc/20/74/15/170207415.db2.gz DTGOWMMXWSNHHT-STQMWFEESA-N 1 1 285.391 3.473 1 0 CGAFMO CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000038601927 174149237 /nfs/dbraw/zinc/14/92/37/174149237.db2.gz YVDZNYZIFGWCEP-QXAKKESOSA-N 1 1 284.447 3.441 1 0 CGAFMO NC(=[NH2+])c1ccc2nc(SCc3ccccc3)[nH]c2c1 ZINC000045193327 175326664 /nfs/dbraw/zinc/32/66/64/175326664.db2.gz LZICKAJWHOPAIR-UHFFFAOYSA-N 1 1 282.372 3.139 1 0 CGAFMO Cc1ccccc1-c1cc2[nH+]c(N)nc(N)c2cc1C ZINC000072114207 176318465 /nfs/dbraw/zinc/31/84/65/176318465.db2.gz VHYYHLWFOUDYCI-UHFFFAOYSA-N 1 1 264.332 3.078 1 0 CGAFMO C[N@@H+]1C[C@H]2CN(c3ccc(-c4ccccc4)cc3)C[C@H]2C1 ZINC000040424806 174258844 /nfs/dbraw/zinc/25/88/44/174258844.db2.gz RFUWGQBFONIXFA-HDICACEKSA-N 1 1 278.399 3.351 1 0 CGAFMO CCCC[N@H+]1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12 ZINC000045255794 175336587 /nfs/dbraw/zinc/33/65/87/175336587.db2.gz RAQDULZLQRNSQF-QZTJIDSGSA-N 1 1 289.419 3.323 1 0 CGAFMO CO[C@H]1CC[N@@H+](Cc2ccoc2)[C@@H]1Cc1ccccc1 ZINC000299842465 333187753 /nfs/dbraw/zinc/18/77/53/333187753.db2.gz GSDHSKMHFDOCJZ-SJORKVTESA-N 1 1 271.360 3.112 1 0 CGAFMO COc1ccc(C[C@@H]2c3ccc(OC)cc3CC[N@@H+]2C)cc1 ZINC000033832734 560088255 /nfs/dbraw/zinc/08/82/55/560088255.db2.gz HHYXHNSYWAYIPS-LJQANCHMSA-N 1 1 297.398 3.476 1 0 biogenic,in-vitro CGAFMO C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000001699599 560184057 /nfs/dbraw/zinc/18/40/57/560184057.db2.gz YQYVFVRQLZMJKJ-IGNZVWTISA-N 1 1 271.404 3.326 1 0 in-vitro CGAFMO C[C@@H](O)C[N@@H+]1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585271 185012952 /nfs/dbraw/zinc/01/29/52/185012952.db2.gz YYQAYXMWMPNPOG-XYPHTWIQSA-N 1 1 294.398 3.307 1 0 CGAFMO Cc1c[nH+]cc(C)c1Nc1ccc(N2CCN(C)CC2)cc1 ZINC000052634508 526185355 /nfs/dbraw/zinc/18/53/55/526185355.db2.gz BDODJZYHQXXMMX-UHFFFAOYSA-N 1 1 296.418 3.194 1 0 CGAFMO CNc1nc2cccc3c2n1C[C@H](C)[N@H+](CC=C(C)C)C3 ZINC000005890731 170150912 /nfs/dbraw/zinc/15/09/12/170150912.db2.gz DLPSRMHYLNFVTE-ZDUSSCGKSA-N 1 1 284.407 3.248 1 0 CGAFMO CNc1nc2cccc3c2n1C[C@H](C)[N@@H+](CC=C(C)C)C3 ZINC000005890731 170150914 /nfs/dbraw/zinc/15/09/14/170150914.db2.gz DLPSRMHYLNFVTE-ZDUSSCGKSA-N 1 1 284.407 3.248 1 0 CGAFMO Fc1ccc(-c2ncco2)c([C@H]2Cc3[nH+]ccn3C2)c1 ZINC000040395348 174252792 /nfs/dbraw/zinc/25/27/92/174252792.db2.gz NOCWBSIDJYRURZ-JTQLQIEISA-N 1 1 269.279 3.017 1 0 CGAFMO C[N@H+]1CCc2cc(O)ccc2CCc2ccccc2C1 ZINC000045351223 175361492 /nfs/dbraw/zinc/36/14/92/175361492.db2.gz MVWVAUAORDNVHV-UHFFFAOYSA-N 1 1 267.372 3.165 1 0 CGAFMO CC[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004521569 574412308 /nfs/dbraw/zinc/41/23/08/574412308.db2.gz WFJNHVWTKZUUTR-RAKLQZGLSA-N 1 1 296.414 3.389 1 0 endogenous,in-man CGAFMO C[N@H+]1CCCc2cc(O)ccc2Cc2ccccc2C1 ZINC000045358425 175362009 /nfs/dbraw/zinc/36/20/09/175362009.db2.gz CYPJQZCDRFFIJS-UHFFFAOYSA-N 1 1 267.372 3.361 1 0 CGAFMO C[C@@H]1CCC[N@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072185384 176335623 /nfs/dbraw/zinc/33/56/23/176335623.db2.gz DGABMOOTCFCBKC-LLVKDONJSA-N 1 1 258.321 3.032 1 0 CGAFMO CCC(=O)O[C@]1(c2ccccc2)CC[N@@H+](C)CC1(C)C ZINC000005768353 170138807 /nfs/dbraw/zinc/13/88/07/170138807.db2.gz PFZSYLCEKSFNST-KRWDZBQOSA-N 1 1 275.392 3.197 1 0 CGAFMO COc1cc2c(cc1OC)[C@@H]1CCC[N@H+]1C(C)(C)C2 ZINC000020807634 171273070 /nfs/dbraw/zinc/27/30/70/171273070.db2.gz IZVBCHIGADVWGP-ZDUSSCGKSA-N 1 1 261.365 3.175 1 0 CGAFMO c1ccc(CC[C@H](Cc2ccccc2)[NH+]2CCNCC2)cc1 ZINC000036093258 172437256 /nfs/dbraw/zinc/43/72/56/172437256.db2.gz OGFNNMZMCOBWPR-HXUWFJFHSA-N 1 1 294.442 3.136 1 0 in-vivo CGAFMO COc1ccc(Nc2nc(-n3cc[nH+]c3C)cs2)cc1 ZINC000035049904 171952823 /nfs/dbraw/zinc/95/28/23/171952823.db2.gz UDYMEELZUBHESK-UHFFFAOYSA-N 1 1 286.360 3.389 1 0 CGAFMO C[C@H]1C[N@H+]2CCCC[C@@H]2CN1C(=O)c1ccc(Cl)cc1 ZINC000084670021 416496223 /nfs/dbraw/zinc/49/62/23/416496223.db2.gz WNHSWMVMVBAABO-SWLSCSKDSA-N 1 1 292.810 3.039 1 0 CGAFMO O[C@@]1(c2ccc(Cl)cc2)CC[N@H+]2CCCC[C@H]2C1 ZINC000006093239 170175870 /nfs/dbraw/zinc/17/58/70/170175870.db2.gz LVBVOBFVWHLTBG-GJZGRUSLSA-N 1 1 265.784 3.176 1 0 CGAFMO O[C@H]1CC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C1 ZINC000014886965 560227438 /nfs/dbraw/zinc/22/74/38/560227438.db2.gz YZHQOLWNBFSHQZ-NUXNZHGMSA-N 1 1 296.414 3.248 1 0 in-vitro CGAFMO CC(=O)O[C@@]1(c2ccccc2)CC[N@H+](C)[C@H]2CCCC[C@H]21 ZINC000006493002 170206542 /nfs/dbraw/zinc/20/65/42/170206542.db2.gz TYRBZUUHADCCGQ-FGTMMUONSA-N 1 1 287.403 3.339 1 0 CGAFMO Cc1ccccc1C[C@H]1c2ccc(O)cc2CC[N@@H+]1C ZINC000045350004 175361610 /nfs/dbraw/zinc/36/16/10/175361610.db2.gz HKYVEEPQWZMBJJ-SFHVURJKSA-N 1 1 267.372 3.472 1 0 CGAFMO Cc1c(Sc2cc(C)cc(C)c2)[nH]c2nc(N)[nH+]c(N)c12 ZINC000045367479 175363068 /nfs/dbraw/zinc/36/30/68/175363068.db2.gz CHTGFAJLGYOSEX-UHFFFAOYSA-N 1 1 299.403 3.199 1 0 CGAFMO CCc1[nH+]ccn1Cc1coc(-c2cccc(C)c2)n1 ZINC000072185826 176335738 /nfs/dbraw/zinc/33/57/38/176335738.db2.gz FSQALYQPUUPSRX-UHFFFAOYSA-N 1 1 267.332 3.457 1 0 CGAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)cc1)[N@H+]2C ZINC000005996007 170165759 /nfs/dbraw/zinc/16/57/59/170165759.db2.gz ZEOHVQFWFVMPGM-BYNSBNAKSA-N 1 1 293.794 3.079 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C)[C@H]1C ZINC000006488829 170205698 /nfs/dbraw/zinc/20/56/98/170205698.db2.gz DTGOWMMXWSNHHT-CHWSQXEVSA-N 1 1 285.391 3.473 1 0 CGAFMO Fc1ccc(-c2ncco2)c([C@@H]2Cc3[nH+]ccn3C2)c1 ZINC000040395347 174252690 /nfs/dbraw/zinc/25/26/90/174252690.db2.gz NOCWBSIDJYRURZ-SNVBAGLBSA-N 1 1 269.279 3.017 1 0 CGAFMO C[C@H]1CCC[N@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072185385 176335989 /nfs/dbraw/zinc/33/59/89/176335989.db2.gz DGABMOOTCFCBKC-NSHDSACASA-N 1 1 258.321 3.032 1 0 CGAFMO OCC[N@H+]1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095585352 185013294 /nfs/dbraw/zinc/01/32/94/185013294.db2.gz ODFLDWCDMOARBM-LBPRGKRZSA-N 1 1 286.202 3.331 1 0 CGAFMO C/C=C\c1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000027329808 171513664 /nfs/dbraw/zinc/51/36/64/171513664.db2.gz DCMSQGZJUOFZNO-OATKMPGLSA-N 1 1 299.414 3.459 1 0 CGAFMO C[C@@H]1Cn2c(=O)[nH]c3cccc(c32)C[N@H+]1CC1=CCCCC1 ZINC000006488726 170205379 /nfs/dbraw/zinc/20/53/79/170205379.db2.gz NTTISRXMLYQVIC-CYBMUJFWSA-N 1 1 297.402 3.446 1 0 CGAFMO CC(C)=CC[N@@H+]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1C ZINC000006499662 170207223 /nfs/dbraw/zinc/20/72/23/170207223.db2.gz HTESJNMSDCJHEM-LBPRGKRZSA-N 1 1 271.364 3.085 1 0 CGAFMO CC(C)=CC[N@H+]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1C ZINC000006499662 170207224 /nfs/dbraw/zinc/20/72/24/170207224.db2.gz HTESJNMSDCJHEM-LBPRGKRZSA-N 1 1 271.364 3.085 1 0 CGAFMO C[C@@H]1CC[C@]23CC[N@@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000040461410 174270464 /nfs/dbraw/zinc/27/04/64/174270464.db2.gz YYMMTLGSPVPZOZ-IUHNQTRMSA-N 1 1 271.404 3.326 1 0 CGAFMO CCc1[nH+]ccn1Cc1coc(-c2ccccc2C)n1 ZINC000072103593 176316127 /nfs/dbraw/zinc/31/61/27/176316127.db2.gz PKJBLQBHAKULRL-UHFFFAOYSA-N 1 1 267.332 3.457 1 0 CGAFMO COc1ccc(-c2nc(C[NH+]3[C@H](C)C=C[C@H]3C)co2)cc1 ZINC000072186519 176335539 /nfs/dbraw/zinc/33/55/39/176335539.db2.gz WTVNJGGCGUFTJD-CHWSQXEVSA-N 1 1 284.359 3.499 1 0 CGAFMO CCCCC(=O)Nc1cccc2c3cc(N)[nH+]cc3[nH]c21 ZINC000095555561 185008276 /nfs/dbraw/zinc/00/82/76/185008276.db2.gz RHKCVBIMJHAHSF-UHFFFAOYSA-N 1 1 282.347 3.427 1 0 CGAFMO CCCC[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1C ZINC000096923187 185130678 /nfs/dbraw/zinc/13/06/78/185130678.db2.gz NPULCXWRRAUQLC-AWEZNQCLSA-N 1 1 263.381 3.423 1 0 CGAFMO CC(C)=C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C ZINC000101649749 185752985 /nfs/dbraw/zinc/75/29/85/185752985.db2.gz JNZGJEFHKJIDMP-OAHLLOKOSA-N 1 1 285.391 3.094 1 0 CGAFMO NC(=O)c1ccc([C@H]2C[N@H+]3CCC[C@@H]3c3ccccc32)cc1 ZINC000026669126 171495267 /nfs/dbraw/zinc/49/52/67/171495267.db2.gz PNBYGRIYUJBWBP-QZTJIDSGSA-N 1 1 292.382 3.068 1 0 CGAFMO COc1ccc(SC)c2c1C[C@H]1[C@@H](CCC[N@H+]1C)C2 ZINC000040719813 174385466 /nfs/dbraw/zinc/38/54/66/174385466.db2.gz ZWRNUMXSOYNFFQ-FZMZJTMJSA-N 1 1 277.433 3.226 1 0 CGAFMO Cc1[nH]c2c(cc[nH+]c2NCc2ncccc2C)c1C ZINC000045190727 175326131 /nfs/dbraw/zinc/32/61/31/175326131.db2.gz GQUQPNKLORDWEZ-UHFFFAOYSA-N 1 1 266.348 3.495 1 0 CGAFMO CCc1ccccc1-c1cc2[nH+]c(N)nc(N)c2cc1C ZINC000072116514 176318722 /nfs/dbraw/zinc/31/87/22/176318722.db2.gz AVUIUMWUDWCQNC-UHFFFAOYSA-N 1 1 278.359 3.332 1 0 CGAFMO CC(C)[N@@H+]1CC[C@]1(C)C(=O)Nc1ccccc1OC(F)F ZINC000061926167 519690525 /nfs/dbraw/zinc/69/05/25/519690525.db2.gz HLZPGSMBPSEVQY-OAHLLOKOSA-N 1 1 298.333 3.099 3 0 CGAFMO CC(C)[N@H+]1CC[C@]1(C)C(=O)Nc1ccccc1OC(F)F ZINC000061926167 519690528 /nfs/dbraw/zinc/69/05/28/519690528.db2.gz HLZPGSMBPSEVQY-OAHLLOKOSA-N 1 1 298.333 3.099 3 0 CGAFMO Nc1nc(-n2ccc3ccc(C(F)(F)F)cc32)cc[nH+]1 ZINC000095605817 185015480 /nfs/dbraw/zinc/01/54/80/185015480.db2.gz GSQSUXUGIZIZKM-UHFFFAOYSA-N 1 1 278.237 3.022 1 0 CGAFMO C[C@H]1Cn2c(=O)[nH]c3cccc(c32)C[N@H+]1CC1=CCCCC1 ZINC000006495353 170207351 /nfs/dbraw/zinc/20/73/51/170207351.db2.gz NTTISRXMLYQVIC-ZDUSSCGKSA-N 1 1 297.402 3.446 1 0 CGAFMO C[C@@H]1CCCC[N@H+]1Cc1ccc(N2CCCC2=O)cc1 ZINC000095590550 185013693 /nfs/dbraw/zinc/01/36/93/185013693.db2.gz KQGXGHHNRQQELD-CQSZACIVSA-N 1 1 272.392 3.188 1 0 CGAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3sccc32)cc1OC ZINC000038157577 174135162 /nfs/dbraw/zinc/13/51/62/174135162.db2.gz ATXNYGFVEXTBIG-CYBMUJFWSA-N 1 1 289.400 3.343 1 0 CGAFMO CCCCC(=O)Oc1cc[nH+]c2cc(OC)cc(OC)c21 ZINC000045300280 175354966 /nfs/dbraw/zinc/35/49/66/175354966.db2.gz AXKGTPDSHBZTOI-UHFFFAOYSA-N 1 1 289.331 3.348 1 0 CGAFMO c1sc2ccccc2c1[C@H]1CN2CCSC2=[NH+]1 ZINC000045348117 175361716 /nfs/dbraw/zinc/36/17/16/175361716.db2.gz LCOWQEKBHXWLRW-LLVKDONJSA-N 1 1 260.387 3.361 1 0 CGAFMO CCCC[N@H+]1CCC[C@H]1C(=O)Nc1ccccc1CC ZINC000096927321 185130893 /nfs/dbraw/zinc/13/08/93/185130893.db2.gz OUHXNGGSADPDMH-INIZCTEOSA-N 1 1 274.408 3.452 1 0 CGAFMO CCCC[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1C ZINC000096923186 185131497 /nfs/dbraw/zinc/13/14/97/185131497.db2.gz NPULCXWRRAUQLC-CQSZACIVSA-N 1 1 263.381 3.423 1 0 CGAFMO CC[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004521568 529409077 /nfs/dbraw/zinc/40/90/77/529409077.db2.gz WFJNHVWTKZUUTR-OHHBCXFOSA-N 1 1 296.414 3.389 1 0 endogenous,in-man CGAFMO O[C@@]1(c2cccc(Cl)c2)CC[N@H+]2CCCC[C@@H]2C1 ZINC000006092393 170175763 /nfs/dbraw/zinc/17/57/63/170175763.db2.gz NSYPKASBYLRUNW-CABCVRRESA-N 1 1 265.784 3.176 1 0 CGAFMO CCOc1ccc(C2=CCCn3c(C)[nH+]cc32)cc1 ZINC000028762656 171573285 /nfs/dbraw/zinc/57/32/85/171573285.db2.gz IFBVDHAJLIPHKK-UHFFFAOYSA-N 1 1 254.333 3.426 1 0 CGAFMO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H](N2CCCCC2)C1 ZINC000038344810 174140945 /nfs/dbraw/zinc/14/09/45/174140945.db2.gz KMGQNUYJWJFJQG-HNNXBMFYSA-N 1 1 294.826 3.061 1 0 CGAFMO COc1ccc2c(c1)C[N@H+](C)C[C@H]2c1ccccc1 ZINC000095558491 185009771 /nfs/dbraw/zinc/00/97/71/185009771.db2.gz DBOZEPCLJKANCL-KRWDZBQOSA-N 1 1 253.345 3.273 1 0 CGAFMO CCC[N@H+]1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1 ZINC000095613096 185016467 /nfs/dbraw/zinc/01/64/67/185016467.db2.gz BGOUDELNHREMBL-IRXDYDNUSA-N 1 1 275.392 3.220 1 0 CGAFMO C[N@H+]1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13 ZINC000000001616 368269958 /nfs/dbraw/zinc/26/99/58/368269958.db2.gz JAQUASYNZVUNQP-DJIMGWMZSA-N 1 1 257.377 3.080 1 0 in-vivo CGAFMO CN(C)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@H+](C)CC3 ZINC000003801205 169913461 /nfs/dbraw/zinc/91/34/61/169913461.db2.gz YVDZNYZIFGWCEP-NEWSRXKRSA-N 1 1 284.447 3.441 1 0 CGAFMO COc1ccc2c(c1)CC[N@H+](C)Cc1ccccc1CC2 ZINC000045349304 175361756 /nfs/dbraw/zinc/36/17/56/175361756.db2.gz SXNYQFGWYSVRLE-UHFFFAOYSA-N 1 1 281.399 3.468 1 0 CGAFMO COc1ccc2c(c1)C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000095558492 185008871 /nfs/dbraw/zinc/00/88/71/185008871.db2.gz DBOZEPCLJKANCL-QGZVFWFLSA-N 1 1 253.345 3.273 1 0 CGAFMO Cc1[nH+]c2c(OCc3ccc(Cl)cc3)cccn2c1N ZINC000026170286 171474267 /nfs/dbraw/zinc/47/42/67/171474267.db2.gz MEBQEDFDOKUHEV-UHFFFAOYSA-N 1 1 287.750 3.457 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3nc(N(C)C)n(c32)C[C@@H]1C ZINC000005890729 170150964 /nfs/dbraw/zinc/15/09/64/170150964.db2.gz XPRRAZOZAHQIHS-AWEZNQCLSA-N 1 1 298.434 3.273 1 0 CGAFMO CC(C)=CC[N@@H+]1Cc2cccc3nc(N(C)C)n(c32)C[C@@H]1C ZINC000005890729 170150966 /nfs/dbraw/zinc/15/09/66/170150966.db2.gz XPRRAZOZAHQIHS-AWEZNQCLSA-N 1 1 298.434 3.273 1 0 CGAFMO CN1C[C@@H]2CCCN2[P@@H+]1Oc1cccc2cccnc21 ZINC000006481092 170204485 /nfs/dbraw/zinc/20/44/85/170204485.db2.gz JMKSQDQGWKTMQH-SZQRVLIRSA-N 1 1 287.303 3.250 1 0 CGAFMO CN1C[C@@H]2CCCN2[P@H+]1Oc1cccc2cccnc21 ZINC000006481092 170204487 /nfs/dbraw/zinc/20/44/87/170204487.db2.gz JMKSQDQGWKTMQH-SZQRVLIRSA-N 1 1 287.303 3.250 1 0 CGAFMO CCCCNc1ccc2c(c1)N1CC[N@@H+](CC3CC3)[C@@H](C2)C1 ZINC000027852144 134751033 /nfs/dbraw/zinc/75/10/33/134751033.db2.gz OTCIBQJJETYTIY-SFHVURJKSA-N 1 1 299.462 3.355 1 0 CGAFMO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C)[C@@H]1C ZINC000006488767 170205596 /nfs/dbraw/zinc/20/55/96/170205596.db2.gz DTGOWMMXWSNHHT-QWHCGFSZSA-N 1 1 285.391 3.473 1 0 CGAFMO Cc1ccc(CN2CC[N@@H+](Cc3ccc(C)o3)C[C@@H]2C)o1 ZINC000022451097 171387808 /nfs/dbraw/zinc/38/78/08/171387808.db2.gz UGHIIVPRFLCBLZ-ZDUSSCGKSA-N 1 1 288.391 3.196 1 0 CGAFMO Cc1ccc(CN2CC[N@H+](Cc3ccc(C)o3)C[C@@H]2C)o1 ZINC000022451097 171387809 /nfs/dbraw/zinc/38/78/09/171387809.db2.gz UGHIIVPRFLCBLZ-ZDUSSCGKSA-N 1 1 288.391 3.196 1 0 CGAFMO CCc1[nH+]c(C)c2c(-c3ccccc3)nnc(SC)n12 ZINC000029416375 171598480 /nfs/dbraw/zinc/59/84/80/171598480.db2.gz ZZRHAIUBBCFTPJ-UHFFFAOYSA-N 1 1 284.388 3.384 1 0 CGAFMO Cc1nc(NC=Cc2ccc(O)cc2)cc(N2CCCC2)[nH+]1 ZINC000045335682 175360846 /nfs/dbraw/zinc/36/08/46/175360846.db2.gz BCQNQACYCZYNRC-CMDGGOBGSA-N 1 1 296.374 3.174 1 0 CGAFMO Cc1nc(N2CCCC2)cc(NC=Cc2ccc(O)cc2)[nH+]1 ZINC000045335682 175360847 /nfs/dbraw/zinc/36/08/47/175360847.db2.gz BCQNQACYCZYNRC-CMDGGOBGSA-N 1 1 296.374 3.174 1 0 CGAFMO CCC[C@]12CC[N@@H+](C)[C@H](Cc3ccc(O)cc31)[C@@H]2C ZINC000005840767 170145689 /nfs/dbraw/zinc/14/56/89/170145689.db2.gz PHYSVAGMEKNYFE-JCURWCKSSA-N 1 1 259.393 3.326 1 0 CGAFMO CC(C)Oc1cncc(C2=C[C@@H]3C[C@H](C2)C[N@@H+](C)C3)c1 ZINC000095573391 185010105 /nfs/dbraw/zinc/01/01/05/185010105.db2.gz XKGJHXYHHLQEGC-UONOGXRCSA-N 1 1 272.392 3.224 1 0 CGAFMO Oc1cc2c(cc1Cl)CC[NH+]=C(c1ccccc1)N2 ZINC000045259392 175337261 /nfs/dbraw/zinc/33/72/61/175337261.db2.gz AROPOXXPRMDNBW-UHFFFAOYSA-N 1 1 272.735 3.460 1 0 CGAFMO COc1ccc2c(c1)C(=O)C(c1ccccc1Cl)[N+]2=O ZINC000045299036 175354688 /nfs/dbraw/zinc/35/46/88/175354688.db2.gz MCRDLOFCGDCGEX-UHFFFAOYSA-N 1 1 287.702 3.176 1 0 CGAFMO COc1ccc([C@@]23C[N@@H+](C)C[C@@H]2CCCC3)cc1OC ZINC000072112081 176317806 /nfs/dbraw/zinc/31/78/06/176317806.db2.gz ANLYZSJGJNCZJB-WMLDXEAASA-N 1 1 275.392 3.077 1 0 CGAFMO CN(C)c1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000038601926 174149295 /nfs/dbraw/zinc/14/92/95/174149295.db2.gz YVDZNYZIFGWCEP-BHIYHBOVSA-N 1 1 284.447 3.441 1 0 CGAFMO Nc1[nH]c2c(ccnc2-c2cccc3ccccc32)[nH+]1 ZINC000045337092 175360580 /nfs/dbraw/zinc/36/05/80/175360580.db2.gz COAZAKWFQRXOIP-UHFFFAOYSA-N 1 1 260.300 3.360 1 0 CGAFMO c1sc2ccccc2c1[C@@H]1CN2CCSC2=[NH+]1 ZINC000045348114 175361596 /nfs/dbraw/zinc/36/15/96/175361596.db2.gz LCOWQEKBHXWLRW-NSHDSACASA-N 1 1 260.387 3.361 1 0 CGAFMO C[N@@H+]1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 ZINC000072114844 176318563 /nfs/dbraw/zinc/31/85/63/176318563.db2.gz IBEBXHWZADKACZ-QGZVFWFLSA-N 1 1 279.383 3.339 1 0 CGAFMO C[N@H+]1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 ZINC000072114844 176318565 /nfs/dbraw/zinc/31/85/65/176318565.db2.gz IBEBXHWZADKACZ-QGZVFWFLSA-N 1 1 279.383 3.339 1 0 CGAFMO O=c1cc(C[N@H+]2CCc3ccccc3C2)c2ccccc2[nH]1 ZINC000020177964 171043617 /nfs/dbraw/zinc/04/36/17/171043617.db2.gz JOMYJXCMUQEYBI-UHFFFAOYSA-N 1 1 290.366 3.086 1 0 CGAFMO COC[C@H]1CCC[N@H+]1Cc1coc(-c2ccccc2C)n1 ZINC000072180111 176334458 /nfs/dbraw/zinc/33/44/58/176334458.db2.gz OKKLJQGQHJCHKM-OAHLLOKOSA-N 1 1 286.375 3.261 1 0 CGAFMO CC(C)=CC[N@@H+]1Cc2c3c(ccc2C)[nH]c(=O)n3C[C@@H]1C ZINC000006523031 170209309 /nfs/dbraw/zinc/20/93/09/170209309.db2.gz SRXHAHDKMWLWJV-ZDUSSCGKSA-N 1 1 285.391 3.221 1 0 CGAFMO COC(=O)/C=C/[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000028225583 171551753 /nfs/dbraw/zinc/55/17/53/171551753.db2.gz SPDGRJFNAKCDPM-INLHYVGYSA-N 1 1 299.414 3.291 1 0 CGAFMO Cc1cc2c(s1)C[N@@H+](C)C[C@H]2c1ccc(O)cc1 ZINC000038157555 174134466 /nfs/dbraw/zinc/13/44/66/174134466.db2.gz WYVRMOFIAKWKNH-AWEZNQCLSA-N 1 1 259.374 3.339 1 0 CGAFMO Cc1[nH]cnc1[C@@H]1C[C@H]1C[NH2+]Cc1ccc(Cl)cc1 ZINC000045394337 175376366 /nfs/dbraw/zinc/37/63/66/175376366.db2.gz HEAXBETWXPYFMF-GXTWGEPZSA-N 1 1 275.783 3.265 1 0 CGAFMO CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccccc1)[N@H+]2C ZINC000028260317 171554402 /nfs/dbraw/zinc/55/44/02/171554402.db2.gz DIUKYLDNTDXXKT-KLZNWCGWSA-N 1 1 257.377 3.232 1 0 CGAFMO C[N@H+]1CCc2cccc3c2[C@H]1Cc1c(O)cccc1-3 ZINC000005966970 170163683 /nfs/dbraw/zinc/16/36/83/170163683.db2.gz DHEGCVSPEQBWJL-OAHLLOKOSA-N 1 1 251.329 3.144 1 0 CGAFMO CCC[N@H+]1CCC[C@H](c2ccc(OC)c(OC)c2)C1 ZINC000029250328 171592030 /nfs/dbraw/zinc/59/20/30/171592030.db2.gz CMNFYRABBDCGJH-AWEZNQCLSA-N 1 1 263.381 3.293 1 0 CGAFMO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@H](N2CCCCC2)C1 ZINC000038344809 174140815 /nfs/dbraw/zinc/14/08/15/174140815.db2.gz KMGQNUYJWJFJQG-OAHLLOKOSA-N 1 1 294.826 3.061 1 0 CGAFMO Oc1ccc2c(c1)[C@H]1CC[N@H+](CCc3ccccc3)C[C@H]1O2 ZINC000045350228 175361507 /nfs/dbraw/zinc/36/15/07/175361507.db2.gz MYMCFTDVKHXXAW-VQIMIIECSA-N 1 1 295.382 3.185 1 0 CGAFMO CNc1nc2cccc3c2n1C[C@@H](C)[N@H+](CC=C(C)C)C3 ZINC000005890368 170150698 /nfs/dbraw/zinc/15/06/98/170150698.db2.gz DLPSRMHYLNFVTE-CYBMUJFWSA-N 1 1 284.407 3.248 1 0 CGAFMO CNc1nc2cccc3c2n1C[C@@H](C)[N@@H+](CC=C(C)C)C3 ZINC000005890368 170150700 /nfs/dbraw/zinc/15/07/00/170150700.db2.gz DLPSRMHYLNFVTE-CYBMUJFWSA-N 1 1 284.407 3.248 1 0 CGAFMO c1cn2c([nH+]1)C[C@@H](c1ccccc1-c1cccnc1)C2 ZINC000040394710 174252707 /nfs/dbraw/zinc/25/27/07/174252707.db2.gz JVQZWPGHLBOWKN-CQSZACIVSA-N 1 1 261.328 3.285 1 0 CGAFMO CC[C@H]1[N@@H+](Cc2ccsc2)CCC[C@]12CCC(=O)N2C ZINC000299843056 333187838 /nfs/dbraw/zinc/18/78/38/333187838.db2.gz LPTAPQCLFWZXIB-ZBFHGGJFSA-N 1 1 292.448 3.114 1 0 CGAFMO COc1nc2cccc3c2n1C[C@H](C)[N@H+](CC=C(C)C)C3 ZINC000005890736 170151055 /nfs/dbraw/zinc/15/10/55/170151055.db2.gz FURQJJKMMDAQSF-ZDUSSCGKSA-N 1 1 285.391 3.215 1 0 CGAFMO COc1nc2cccc3c2n1C[C@H](C)[N@@H+](CC=C(C)C)C3 ZINC000005890736 170151057 /nfs/dbraw/zinc/15/10/57/170151057.db2.gz FURQJJKMMDAQSF-ZDUSSCGKSA-N 1 1 285.391 3.215 1 0 CGAFMO CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCC[N@@H+]3CCC[C@H]14 ZINC000095909257 560059965 /nfs/dbraw/zinc/05/99/65/560059965.db2.gz SZELUKCBWALJTL-PCCLBNHKSA-N 1 1 291.435 3.229 1 0 biogenic,in-vitro CGAFMO CCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927498 185130817 /nfs/dbraw/zinc/13/08/17/185130817.db2.gz NWSIBAAZTRKSQG-OAHLLOKOSA-N 1 1 260.381 3.198 1 0 CGAFMO COc1ccc(SC)c2c1C[C@H]1[C@H](CCC[N@H+]1C)C2 ZINC000040719815 174385275 /nfs/dbraw/zinc/38/52/75/174385275.db2.gz ZWRNUMXSOYNFFQ-RISCZKNCSA-N 1 1 277.433 3.226 1 0 CGAFMO C[N@@H+]1Cc2cc(O)ccc2[C@@H](c2ccc(F)c(F)c2)C1 ZINC000095559820 185009420 /nfs/dbraw/zinc/00/94/20/185009420.db2.gz WBMAKFNAAWXWBA-CQSZACIVSA-N 1 1 275.298 3.248 1 0 CGAFMO CC(C)Oc1cncc(C2=C[C@H]3C[C@@H](C2)C[N@@H+](C)C3)c1 ZINC000095573390 185010530 /nfs/dbraw/zinc/01/05/30/185010530.db2.gz XKGJHXYHHLQEGC-KGLIPLIRSA-N 1 1 272.392 3.224 1 0 CGAFMO CCc1ccccc1C[C@@H](c1ccccc1)[NH+]1CCNCC1 ZINC000036093219 172436830 /nfs/dbraw/zinc/43/68/30/172436830.db2.gz USQDYFAONFKQLW-FQEVSTJZSA-N 1 1 294.442 3.438 1 0 in-vivo CGAFMO [NH2+]=C(Cc1ccc(Cl)cc1)NCCN1CCCCCC1 ZINC000045189826 175326106 /nfs/dbraw/zinc/32/61/06/175326106.db2.gz LKWHFWRVCDNFEB-UHFFFAOYSA-N 1 1 293.842 3.325 1 0 CGAFMO C[NH+]1CCC(=Cc2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000072178923 176334848 /nfs/dbraw/zinc/33/48/48/176334848.db2.gz LZFIKFXIHTZOJR-UHFFFAOYSA-N 1 1 261.756 3.325 1 0 CGAFMO C[C@@H]1Cc2c(N)c3ccccc3[nH+]c2C(C)(C)C(=O)C1 ZINC000045300336 175354935 /nfs/dbraw/zinc/35/49/35/175354935.db2.gz ANUKRTJDXUNYHW-SNVBAGLBSA-N 1 1 268.360 3.246 1 0 CGAFMO CCCCC[C@@]12CC[N@@H+](C)C[C@@H]1Oc1ccc(O)cc12 ZINC000096927512 185131407 /nfs/dbraw/zinc/13/14/07/185131407.db2.gz JPLQSWFYNNAWRS-IRXDYDNUSA-N 1 1 275.392 3.307 1 0 CGAFMO CC(=O)Oc1cccc([C@]23C[C@H](CCC2)[N@H+](C)[C@@H]3C)c1 ZINC000005736081 170135328 /nfs/dbraw/zinc/13/53/28/170135328.db2.gz QBMWZOFSEMVRNE-PVUWLOKVSA-N 1 1 273.376 3.126 1 0 CGAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)[N@H+]2C ZINC000006482442 170204969 /nfs/dbraw/zinc/20/49/69/170204969.db2.gz ZEOHVQFWFVMPGM-KBXIAJHMSA-N 1 1 293.794 3.079 1 0 CGAFMO