smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)Cc1nc(-c2cccc(-n3cnnc3)n2)n[nH]1 ZINC000952860394 815071257 /nfs/dbraw/zinc/07/12/57/815071257.db2.gz OTJAZBIVVRPMJK-JTQLQIEISA-N 0 1 283.339 2.036 50 0 CEAAMN CC[C@H](C)Cc1n[nH]c(-c2cccc(-n3cnnc3)n2)n1 ZINC000952860394 815071261 /nfs/dbraw/zinc/07/12/61/815071261.db2.gz OTJAZBIVVRPMJK-JTQLQIEISA-N 0 1 283.339 2.036 50 0 CEAAMN C[C@]1(C(=O)[O-])CCC[N@@H+](Cc2ccc3nsnc3c2)C1 ZINC000534634130 809685964 /nfs/dbraw/zinc/68/59/64/809685964.db2.gz JQXAYOPGMDIMOW-AWEZNQCLSA-N 0 1 291.376 2.378 50 0 CEAAMN CCn1nccc1NC(=O)c1nc2ccc(F)cc2[nH]1 ZINC000019226347 810725656 /nfs/dbraw/zinc/72/56/56/810725656.db2.gz RISANTQDADQYEG-UHFFFAOYSA-N 0 1 273.271 2.171 50 0 CEAAMN CN[C@@H](C(=O)NCc1nc(C)c(C)s1)c1cccs1 ZINC000019595226 810739110 /nfs/dbraw/zinc/73/91/10/810739110.db2.gz INIISPXJHIGPHR-GFCCVEGCSA-N 0 1 295.433 2.398 50 0 CEAAMN Cc1n[nH]c(C2CC2)c1C(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1 ZINC000219587479 813667381 /nfs/dbraw/zinc/66/73/81/813667381.db2.gz MAPYIABSMQLQLI-QLJPJBMISA-N 0 1 291.395 2.075 50 0 CEAAMN Cc1nc([C@@H](C)NC(=O)CN2CCCC2)c(C)s1 ZINC000220617721 230397773 /nfs/dbraw/zinc/39/77/73/230397773.db2.gz FRSXFCJYJSKDMJ-SECBINFHSA-N 0 1 267.398 2.033 50 0 CEAAMN COc1ccccc1CC(=O)N[C@@H]1CCCc2cn[nH]c21 ZINC000095969399 185047891 /nfs/dbraw/zinc/04/78/91/185047891.db2.gz XTNAEGVZQTVDCO-CYBMUJFWSA-N 0 1 285.347 2.155 50 0 CEAAMN C[C@@H](NC[C@H](C)CS(C)(=O)=O)c1ccc(F)cc1F ZINC000095984236 185054796 /nfs/dbraw/zinc/05/47/96/185054796.db2.gz OXSRJVDHZCCZGM-VHSXEESVSA-N 0 1 291.363 2.296 50 0 CEAAMN C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2cccc3nonc32)C1 ZINC000032578581 361743982 /nfs/dbraw/zinc/74/39/82/361743982.db2.gz ZFYPBVYIDQAMTC-GHMZBOCLSA-N 0 1 288.351 2.139 50 0 CEAAMN CCCc1nc(CSc2nc(N)cc(N)n2)cs1 ZINC000032778636 361756216 /nfs/dbraw/zinc/75/62/16/361756216.db2.gz QCLGELUIWQYHCO-UHFFFAOYSA-N 0 1 281.410 2.342 50 0 CEAAMN C[C@@H]1C[N@@H+](CCC(=O)[O-])Cc2cc(Cl)ccc2O1 ZINC000032919487 361766545 /nfs/dbraw/zinc/76/65/45/361766545.db2.gz MDIQVARUQDEDGU-SECBINFHSA-N 0 1 269.728 2.398 50 0 CEAAMN O=C1CCC(N2CCN(Cc3ccccc3)CC2)CC1 ZINC000034537005 361791826 /nfs/dbraw/zinc/79/18/26/361791826.db2.gz CZXOTQJOWQHCTQ-UHFFFAOYSA-N 0 1 272.392 2.316 50 0 CEAAMN C[C@@H]1CNCCN1C(=O)/C=C/c1ccc2ccccc2n1 ZINC000124878431 187158973 /nfs/dbraw/zinc/15/89/73/187158973.db2.gz WCYROTALNKBLIU-MMQHEFTJSA-N 0 1 281.359 2.068 50 0 CEAAMN Cn1ncc2c1CCC[C@@H]2NCc1cccc2c1OCO2 ZINC000036325305 361841176 /nfs/dbraw/zinc/84/11/76/361841176.db2.gz GHJAXTYTVIWEAY-ZDUSSCGKSA-N 0 1 285.347 2.316 50 0 CEAAMN C[C@@H](N[C@@H](C)C(=O)N1CCOCC1)c1cccc(Cl)c1 ZINC000037975601 361969780 /nfs/dbraw/zinc/96/97/80/361969780.db2.gz MEUZNFMDMFJAPJ-NEPJUHHUSA-N 0 1 296.798 2.238 50 0 CEAAMN CN(C)[C@H](CNC(=O)NCc1ccoc1)c1cccs1 ZINC000043144298 362137311 /nfs/dbraw/zinc/13/73/11/362137311.db2.gz ZLLFLEWRWHSSMI-GFCCVEGCSA-N 0 1 293.392 2.443 50 0 CEAAMN COc1ccccc1N1CCN([C@H]2CCSC2)CC1 ZINC000023283270 343381691 /nfs/dbraw/zinc/38/16/91/343381691.db2.gz ARKBQTODHDRVEN-ZDUSSCGKSA-N 0 1 278.421 2.323 50 0 CEAAMN CN(C)c1ccnc(NC(=O)NCc2ccco2)c1 ZINC000097372898 344244461 /nfs/dbraw/zinc/24/44/61/344244461.db2.gz JSFJGYWZBMZASD-UHFFFAOYSA-N 0 1 260.297 2.062 50 0 CEAAMN Cc1cccc([C@H]2CCC[N@@H+]2CCOC(=O)N(C)C)n1 ZINC000158954363 344453033 /nfs/dbraw/zinc/45/30/33/344453033.db2.gz JZSWOEUCPBPTDJ-CQSZACIVSA-N 0 1 277.368 2.225 50 0 CEAAMN Cc1cccc([C@H]2CCCN2CCOC(=O)N(C)C)n1 ZINC000158954363 344453038 /nfs/dbraw/zinc/45/30/38/344453038.db2.gz JZSWOEUCPBPTDJ-CQSZACIVSA-N 0 1 277.368 2.225 50 0 CEAAMN Cc1cc([C@H](C)NCC(=O)NCc2ccco2)c(C)o1 ZINC000183807934 344508103 /nfs/dbraw/zinc/50/81/03/344508103.db2.gz VUOWMTRJGBUCIA-NSHDSACASA-N 0 1 276.336 2.456 50 0 CEAAMN COc1cccc(COC(=O)[C@H](C(C)C)N(C)C)c1 ZINC000170622064 344487287 /nfs/dbraw/zinc/48/72/87/344487287.db2.gz QRURSYORLGIIMD-AWEZNQCLSA-N 0 1 265.353 2.325 50 0 CEAAMN N[C@@H](C(=O)N1Cc2ccccc2C1)c1ccccc1 ZINC000050912406 362423786 /nfs/dbraw/zinc/42/37/86/362423786.db2.gz HUSGWKYKDNKENB-OAHLLOKOSA-N 0 1 252.317 2.229 50 0 CEAAMN CN(CCCc1ccccc1)CC(=O)N1CCCC1 ZINC000053149612 362484540 /nfs/dbraw/zinc/48/45/40/362484540.db2.gz FIYVDBMWUZUJEZ-UHFFFAOYSA-N 0 1 260.381 2.173 50 0 CEAAMN CCCCCc1nc([C@H](C)N2CCCC2=O)n[nH]1 ZINC000584895559 345001463 /nfs/dbraw/zinc/00/14/63/345001463.db2.gz YCUPPOOIEKZCPX-JTQLQIEISA-N 0 1 250.346 2.221 50 0 CEAAMN CCc1n[nH]c(C(=O)NCc2cn3c(cccc3C)n2)c1C ZINC000584898311 345002725 /nfs/dbraw/zinc/00/27/25/345002725.db2.gz SAVFCMVEASYKMY-UHFFFAOYSA-N 0 1 297.362 2.167 50 0 CEAAMN COC1CCN(CC(=O)N2CCC[C@H]3CCCC[C@H]32)CC1 ZINC000053907180 362500664 /nfs/dbraw/zinc/50/06/64/362500664.db2.gz USFNTKGQIURGCE-GDBMZVCRSA-N 0 1 294.439 2.278 50 0 CEAAMN C[C@H](C(=O)[O-])[N@@H+](C)Cc1cc(Cl)c2c(c1)OCCO2 ZINC000054069159 362507683 /nfs/dbraw/zinc/50/76/83/362507683.db2.gz KZNHECUUPCBBNV-MRVPVSSYSA-N 0 1 285.727 2.016 50 0 CEAAMN CC[C@H](CO)N(Cc1ccsc1)Cc1cnc[nH]1 ZINC000055387347 362550818 /nfs/dbraw/zinc/55/08/18/362550818.db2.gz XWBYBVSUZJFSMN-CYBMUJFWSA-N 0 1 265.382 2.244 50 0 CEAAMN CCOCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000058007363 362605006 /nfs/dbraw/zinc/60/50/06/362605006.db2.gz PNOXUQJTQNQMLC-UHFFFAOYSA-N 0 1 268.788 2.499 50 0 CEAAMN COC[C@H](C)NCc1cc(-c2ccc(OC)cc2)on1 ZINC000065371696 362813027 /nfs/dbraw/zinc/81/30/27/362813027.db2.gz QFFSBJMFTLTMDP-NSHDSACASA-N 0 1 276.336 2.475 50 0 CEAAMN O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccccc1 ZINC000065232555 362806778 /nfs/dbraw/zinc/80/67/78/362806778.db2.gz HFCZLBVDUSMHFM-UHFFFAOYSA-N 0 1 292.342 2.331 50 0 CEAAMN O=C(Cc1n[nH]c(-c2ccccc2)n1)NCc1ccccc1 ZINC000065232555 362806785 /nfs/dbraw/zinc/80/67/85/362806785.db2.gz HFCZLBVDUSMHFM-UHFFFAOYSA-N 0 1 292.342 2.331 50 0 CEAAMN C[C@@H]1CN(C(=O)/C=C\c2ccccc2F)C[C@H](C)N1 ZINC000606441801 347474114 /nfs/dbraw/zinc/47/41/14/347474114.db2.gz WIDSNWJVVUEHAD-OVFHYVDXSA-N 0 1 262.328 2.048 50 0 CEAAMN C[C@@H](c1ccc(F)cc1F)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000086789906 179334822 /nfs/dbraw/zinc/33/48/22/179334822.db2.gz DEKORJYHOFOVGO-IUCAKERBSA-N 0 1 255.264 2.432 50 0 CEAAMN Cc1cc(CN2CC[C@@](O)(C3CCC3)[C@H](C)C2)on1 ZINC000091452352 180159648 /nfs/dbraw/zinc/15/96/48/180159648.db2.gz MNUOAIVFBXIQNR-ABAIWWIYSA-N 0 1 264.369 2.356 50 0 CEAAMN COCC[C@]1(CO)CCCN(Cc2nc(C)c(C)s2)C1 ZINC000091706981 180230491 /nfs/dbraw/zinc/23/04/91/180230491.db2.gz BWOTZHOAYOUBNX-OAHLLOKOSA-N 0 1 298.452 2.371 50 0 CEAAMN C[C@@H]1CN(C(=O)/C=C\c2ccnc3ccccc23)CCN1 ZINC000493681311 290892164 /nfs/dbraw/zinc/89/21/64/290892164.db2.gz GSFVIJPMXFQDRP-FMFIFOJESA-N 0 1 281.359 2.068 50 0 CEAAMN COCCC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2cscn2)C1 ZINC000091997935 180302872 /nfs/dbraw/zinc/30/28/72/180302872.db2.gz DXGYGGGMKKRBSK-CQSZACIVSA-N 0 1 298.408 2.237 50 0 CEAAMN c1cnn(C[C@H]2CN(CCCc3ccccc3)CCO2)c1 ZINC000069376076 362963127 /nfs/dbraw/zinc/96/31/27/362963127.db2.gz JEELGVBVTSFFEV-QGZVFWFLSA-N 0 1 285.391 2.217 50 0 CEAAMN O=C(Nc1ccc(N2CCCC2)nc1)c1ncccc1O ZINC000069417786 362966772 /nfs/dbraw/zinc/96/67/72/362966772.db2.gz UAFJSHMICFRPQZ-UHFFFAOYSA-N 0 1 284.319 2.035 50 0 CEAAMN Cc1nn(C)c(NS(=O)(=O)c2cc(C)ccc2C)c1C ZINC000069560844 362979401 /nfs/dbraw/zinc/97/94/01/362979401.db2.gz JAZNYBSIRUEFMN-UHFFFAOYSA-N 0 1 293.392 2.455 50 0 CEAAMN OCCCN(CCO)Cc1c(Cl)ccc2cccnc21 ZINC000069841759 363007707 /nfs/dbraw/zinc/00/77/07/363007707.db2.gz WWGNFFKUDYHIOT-UHFFFAOYSA-N 0 1 294.782 2.065 50 0 CEAAMN Cc1cnn(C[C@H](C)NCc2cn3ccccc3n2)c1 ZINC000072253175 363122764 /nfs/dbraw/zinc/12/27/64/363122764.db2.gz HWGSVYXIZHWKLV-ZDUSSCGKSA-N 0 1 269.352 2.018 50 0 CEAAMN C[C@H]1C[C@H](c2ccsc2)CN1CC(=O)NC1CC1 ZINC000072294874 363128849 /nfs/dbraw/zinc/12/88/49/363128849.db2.gz RONNAMVAZGCOSH-JQWIXIFHSA-N 0 1 264.394 2.205 50 0 CEAAMN Cc1nc([C@@H](C)Nc2cc(C)nc3c(C)c(C)nn32)n[nH]1 ZINC000072422594 363134364 /nfs/dbraw/zinc/13/43/64/363134364.db2.gz SOOZGNXHKBTRTN-SNVBAGLBSA-N 0 1 285.355 2.254 50 0 CEAAMN O=C(NCC1CC1)C1(NCc2ccco2)CCCC1 ZINC000154553699 188149479 /nfs/dbraw/zinc/14/94/79/188149479.db2.gz BCHFOSCAHDZIRL-UHFFFAOYSA-N 0 1 262.353 2.208 50 0 CEAAMN Cc1ccccc1[C@@H](C)CC(=O)N1CCN[C@H](C)C1 ZINC000155051636 188178994 /nfs/dbraw/zinc/17/89/94/188178994.db2.gz GLHSCETXAFEUGS-UONOGXRCSA-N 0 1 260.381 2.309 50 0 CEAAMN CC1(C)C[C@H]1C(=O)NCCN1CCc2ccccc2C1 ZINC000155790264 188227639 /nfs/dbraw/zinc/22/76/39/188227639.db2.gz KEZJFUIYRKLIQY-HNNXBMFYSA-N 0 1 272.392 2.207 50 0 CEAAMN CC(C)[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O ZINC000575616673 366303094 /nfs/dbraw/zinc/30/30/94/366303094.db2.gz XNQCHLFCTZOKEY-JTQLQIEISA-N 0 1 259.334 2.010 50 0 CEAAMN Cc1cnc(C)n1CCNC(=O)c1cccc(C)c1 ZINC000575555494 366293903 /nfs/dbraw/zinc/29/39/03/366293903.db2.gz NQGNMMCGYLGLIG-UHFFFAOYSA-N 0 1 257.337 2.238 50 0 CEAAMN CS[C@@H](C)C(=O)N1CCC[C@@H](c2cc(C)[nH]n2)C1 ZINC000078901990 363554721 /nfs/dbraw/zinc/55/47/21/363554721.db2.gz QTHXRJBGQFXOJD-WDEREUQCSA-N 0 1 267.398 2.176 50 0 CEAAMN C/C(=C\C(=O)N1CCN[C@@H](C)C1)c1cccc(F)c1 ZINC000179183840 189176037 /nfs/dbraw/zinc/17/60/37/189176037.db2.gz MIQRKQXSHBAQSA-OBIHZWKSSA-N 0 1 262.328 2.049 50 0 CEAAMN COc1ccc(CCNc2ncnc3[nH]cnc32)cc1OC ZINC000000213822 361146315 /nfs/dbraw/zinc/14/63/15/361146315.db2.gz LIUUGIOJOWHONS-UHFFFAOYSA-N 0 1 299.334 2.025 50 0 CEAAMN CC[C@@H](C)N1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000000300471 361158064 /nfs/dbraw/zinc/15/80/64/361158064.db2.gz ZUTQOEFZYDXUOW-CYBMUJFWSA-N 0 1 276.380 2.252 50 0 CEAAMN Oc1ccc(Br)nc1Br ZINC000000348083 361163999 /nfs/dbraw/zinc/16/39/99/361163999.db2.gz RKOLKIWJSXSHLV-UHFFFAOYSA-N 0 1 252.893 2.312 50 0 CEAAMN CCOC(=O)C1CCN(Cc2ccc(O)c(OC)c2)CC1 ZINC000002485372 361235229 /nfs/dbraw/zinc/23/52/29/361235229.db2.gz VCTKYXNZQRUTMV-UHFFFAOYSA-N 0 1 293.363 2.176 50 0 CEAAMN O=C1NC(=O)C(=CNc2ccc(Br)cc2)N1 ZINC000002529544 361237646 /nfs/dbraw/zinc/23/76/46/361237646.db2.gz LIBGQMARJBHXGK-VMPITWQZSA-N 0 1 282.097 2.382 50 0 CEAAMN Cn1c(O)c(Cc2cccc3ccccc32)c(=O)n(C)c1=O ZINC000002998120 361261356 /nfs/dbraw/zinc/26/13/56/361261356.db2.gz QMUOMEHSESLNCG-UHFFFAOYSA-N 0 1 296.326 2.049 50 0 CEAAMN C[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C)N1 ZINC000153837653 366740026 /nfs/dbraw/zinc/74/00/26/366740026.db2.gz GQYYLGCBUIANSM-RYUDHWBXSA-N 0 1 276.355 2.066 50 0 CEAAMN C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1 ZINC000012380385 361380921 /nfs/dbraw/zinc/38/09/21/361380921.db2.gz KOWYETVBBGTSLJ-LBPRGKRZSA-N 0 1 296.798 2.271 50 0 CEAAMN Cc1ccccc1CSc1nc2[nH]ncc2c(=O)[nH]1 ZINC000013543803 361431410 /nfs/dbraw/zinc/43/14/10/361431410.db2.gz KJMXTNIPAFIQAD-UHFFFAOYSA-N 0 1 272.333 2.247 50 0 CEAAMN CC(C)c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1 ZINC000013640576 361434549 /nfs/dbraw/zinc/43/45/49/361434549.db2.gz AKXAMEPDCNLIFA-UHFFFAOYSA-N 0 1 293.392 2.054 50 0 CEAAMN Cc1cc(C(=O)N2CCC[C@@H](c3cc(C)[nH]n3)C2)on1 ZINC000084110658 363798012 /nfs/dbraw/zinc/79/80/12/363798012.db2.gz NXXITFBYGKDLHZ-LLVKDONJSA-N 0 1 274.324 2.034 50 0 CEAAMN c1ccc(CN2CCN(Cc3ccccn3)CC2)cc1 ZINC000019372200 361529942 /nfs/dbraw/zinc/52/99/42/361529942.db2.gz PNFAVAPEENCPEP-UHFFFAOYSA-N 0 1 267.376 2.399 50 0 CEAAMN CCOCCc1noc(-c2ccc3[nH]cnc3c2)n1 ZINC000019788261 361553402 /nfs/dbraw/zinc/55/34/02/361553402.db2.gz UAFVKVIDHNUTQM-UHFFFAOYSA-N 0 1 258.281 2.192 50 0 CEAAMN Fc1ccccc1CCNc1ncnc2[nH]cnc21 ZINC000019980580 361573366 /nfs/dbraw/zinc/57/33/66/361573366.db2.gz YEMWDPCKPSTBBC-UHFFFAOYSA-N 0 1 257.272 2.147 50 0 CEAAMN C[C@@H]1COCCN1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 ZINC000029914952 361694207 /nfs/dbraw/zinc/69/42/07/361694207.db2.gz HAIREQZMOSMICU-SNVBAGLBSA-N 0 1 289.310 2.077 50 0 CEAAMN CC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1 ZINC000030142462 361695240 /nfs/dbraw/zinc/69/52/40/361695240.db2.gz PMAHQYKLJPTDJU-LLVKDONJSA-N 0 1 277.393 2.378 50 0 CEAAMN CC[C@H](CNCc1ncc[nH]1)Oc1cccc(F)c1 ZINC000084674702 363819086 /nfs/dbraw/zinc/81/90/86/363819086.db2.gz JORXQBDUYMXTCX-GFCCVEGCSA-N 0 1 263.316 2.496 50 0 CEAAMN O=S1(=O)CCC[C@@H]1CNCc1cccc(Cl)c1 ZINC000089774630 364001140 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C/C(=C/C(=O)N1CCN[C@@H](C)C1)c1cccc(F)c1 ZINC000155251883 188193057 /nfs/dbraw/zinc/19/30/57/188193057.db2.gz MIQRKQXSHBAQSA-KGTBHZDVSA-N 0 1 262.328 2.049 50 0 CEAAMN CN1CCCC[C@@H]1C(=O)N1C[C@H]2CCCC[C@@H]2C1 ZINC000253618460 540001303 /nfs/dbraw/zinc/00/13/03/540001303.db2.gz JULYDKJDWLNBPG-MGPQQGTHSA-N 0 1 250.386 2.119 50 0 CEAAMN O=S(=O)(Nc1ccc(F)cc1)c1cccnc1 ZINC000073647509 363237235 /nfs/dbraw/zinc/23/72/35/363237235.db2.gz OUOVTOWXAJHADA-UHFFFAOYSA-N 0 1 252.270 2.022 50 0 CEAAMN Cc1nc(C)c(NS(=O)(=O)C[C@H]2CCCCO2)s1 ZINC000075106925 363440275 /nfs/dbraw/zinc/44/02/75/363440275.db2.gz JBXWBJJWMVAYNA-SNVBAGLBSA-N 0 1 290.410 2.071 50 0 CEAAMN C[C@@H](NC(=O)c1cnn[nH]1)c1ccc(-c2cccnc2)cc1 ZINC000075092007 363440628 /nfs/dbraw/zinc/44/06/28/363440628.db2.gz XSYNPYYOAGMTHK-LLVKDONJSA-N 0 1 293.330 2.358 50 0 CEAAMN CC(C)(C)OC[C@H](O)CN1CCc2ccc(F)cc2C1 ZINC000134116603 366288337 /nfs/dbraw/zinc/28/83/37/366288337.db2.gz LONIVYBCLIHGPB-OAHLLOKOSA-N 0 1 281.371 2.360 50 0 CEAAMN Cc1cc(C)cc(N2CCN(C[C@H]3CCC(=O)O3)CC2)c1 ZINC000670433988 540406330 /nfs/dbraw/zinc/40/63/30/540406330.db2.gz YFFSBMBTHHZPJC-MRXNPFEDSA-N 0 1 288.391 2.131 50 0 CEAAMN CC1=C(CN2CCO[C@H](C(=O)N(C)C)C2)C(C)(C)CCC1 ZINC000670456504 540419053 /nfs/dbraw/zinc/41/90/53/540419053.db2.gz KLITWXILNUBCHT-HNNXBMFYSA-N 0 1 294.439 2.302 50 0 CEAAMN FC(F)(F)c1ccc(NCCCc2nc[nH]n2)nc1 ZINC000080588938 363671704 /nfs/dbraw/zinc/67/17/04/363671704.db2.gz TVHZTWXATWSGDY-UHFFFAOYSA-N 0 1 271.246 2.263 50 0 CEAAMN Cc1ccc2n[nH]c(CNC(=O)[C@@H]3CCCCO3)c2c1 ZINC000299779092 200868838 /nfs/dbraw/zinc/86/88/38/200868838.db2.gz QLHSNGVIKFTAMU-AWEZNQCLSA-N 0 1 273.336 2.057 50 0 CEAAMN CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1cccc(C)c1 ZINC000000139408 361134174 /nfs/dbraw/zinc/13/41/74/361134174.db2.gz WQKUFLDKRDUGRD-ZDUSSCGKSA-N 0 1 274.320 2.186 50 0 CEAAMN CN(C)Cc1cc(Cl)ccc1OC(=O)N(C)C ZINC000000187955 361142653 /nfs/dbraw/zinc/14/26/53/361142653.db2.gz NVJLWLRKFXTGGT-UHFFFAOYSA-N 0 1 256.733 2.462 50 0 CEAAMN Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C ZINC000000432127 361173670 /nfs/dbraw/zinc/17/36/70/361173670.db2.gz OYUVXZODCJOKND-UHFFFAOYSA-N 0 1 262.334 2.499 50 0 CEAAMN O=C(c1ccco1)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000002786496 361251635 /nfs/dbraw/zinc/25/16/35/361251635.db2.gz BIQFBGWFOQLVAP-QLFBSQMISA-N 0 1 286.375 2.250 50 0 CEAAMN Cc1cc(C)c(NC(=O)[C@H]2CCCN2CCCO)c(C)c1 ZINC000002981221 361260384 /nfs/dbraw/zinc/26/03/84/361260384.db2.gz GPJLVHRTMGURQN-OAHLLOKOSA-N 0 1 290.407 2.397 50 0 CEAAMN O=C(CN1CCCCC1)NC1C2CC3CC(C2)CC1C3 ZINC000004954838 361328286 /nfs/dbraw/zinc/32/82/86/361328286.db2.gz CYHJPVZEHNPYMJ-UHFFFAOYSA-N 0 1 276.424 2.413 50 0 CEAAMN COc1ccc(CC(=O)N2C[C@@H](C)N[C@H](C)C2)c(Cl)c1 ZINC000153860531 366741204 /nfs/dbraw/zinc/74/12/04/366741204.db2.gz FBNGCPBCANPRQR-GHMZBOCLSA-N 0 1 296.798 2.100 50 0 CEAAMN Cc1nc(CC(=O)N2CC(N3CCCC[C@H]3C)C2)cs1 ZINC000082120719 363751779 /nfs/dbraw/zinc/75/17/79/363751779.db2.gz BFGUDAWUPNEYOP-LLVKDONJSA-N 0 1 293.436 2.079 50 0 CEAAMN CCc1oc(C(=O)OC)cc1CSc1cn[nH]n1 ZINC000083817491 363788839 /nfs/dbraw/zinc/78/88/39/363788839.db2.gz ZDGUTJVOPOOGCX-UHFFFAOYSA-N 0 1 267.310 2.039 50 0 CEAAMN CCCCc1cc(-c2nn3c(C)nnc3s2)[nH]n1 ZINC000013735833 361439902 /nfs/dbraw/zinc/43/99/02/361439902.db2.gz UJTWFTGVWPVEBV-UHFFFAOYSA-N 0 1 262.342 2.227 50 0 CEAAMN O[C@H]1CN[C@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 ZINC000015674185 361476852 /nfs/dbraw/zinc/47/68/52/361476852.db2.gz BFYYUFJLDXZELT-ZJUUUORDSA-N 0 1 299.252 2.151 50 0 biogenic,in-vitro CEAAMN O=c1nc2[nH]onc-2nc1Nc1cccc(Cl)c1 ZINC000016399037 361487627 /nfs/dbraw/zinc/48/76/27/361487627.db2.gz FZYPUPBJYZSHRU-UHFFFAOYSA-N 0 1 263.644 2.115 50 0 CEAAMN C[C@H](CN1CCN(C)CC1)OC(=O)c1ccccc1Cl ZINC000019456181 361535361 /nfs/dbraw/zinc/53/53/61/361535361.db2.gz JDBVIAAKYJHKPC-GFCCVEGCSA-N 0 1 296.798 2.133 50 0 CEAAMN C[C@H]1CN(CCC(=O)Nc2ccc(F)c(F)c2)C[C@H](C)O1 ZINC000019841397 361561129 /nfs/dbraw/zinc/56/11/29/361561129.db2.gz GDIVHFJMNASYPX-QWRGUYRKSA-N 0 1 298.333 2.403 50 0 CEAAMN COc1ccc(NC(=O)[C@H](N)Cc2ccccc2)cc1 ZINC000019513712 361540408 /nfs/dbraw/zinc/54/04/08/361540408.db2.gz MXCBPOKJVXTISP-OAHLLOKOSA-N 0 1 270.332 2.204 50 0 CEAAMN OC(=C[C@@]1(C(F)(F)F)NCCO1)c1cccs1 ZINC000019940185 361569152 /nfs/dbraw/zinc/56/91/52/361569152.db2.gz VGYNRMJLVBQRKP-SECBINFHSA-N 0 1 265.256 2.199 50 0 CEAAMN CCc1nc(CN2CCSC[C@@H]2c2nccs2)n[nH]1 ZINC000184693811 189392781 /nfs/dbraw/zinc/39/27/81/189392781.db2.gz UCUYFDZFPOVTGE-SECBINFHSA-N 0 1 295.437 2.114 50 0 CEAAMN O=c1c2c[nH]ccc-2ncc1S(=O)(=O)c1ccccc1 ZINC000021729816 361584691 /nfs/dbraw/zinc/58/46/91/361584691.db2.gz BUVIMHQUMPDHDF-UHFFFAOYSA-N 0 1 286.312 2.168 50 0 CEAAMN O=c1c2cnccc2[nH]cc1S(=O)(=O)c1ccccc1 ZINC000021729816 361584693 /nfs/dbraw/zinc/58/46/93/361584693.db2.gz BUVIMHQUMPDHDF-UHFFFAOYSA-N 0 1 286.312 2.168 50 0 CEAAMN Cc1ccc(-c2cc(C(=O)N3CCOC[C@@H]3C)n[nH]2)s1 ZINC000029915066 361694337 /nfs/dbraw/zinc/69/43/37/361694337.db2.gz CTQNFBUXHMBJQB-VIFPVBQESA-N 0 1 291.376 2.308 50 0 CEAAMN NC(=O)[C@H](NCCOc1cccc(F)c1)c1ccccc1 ZINC000030501173 361698583 /nfs/dbraw/zinc/69/85/83/361698583.db2.gz LYYQZMMOTQINNA-OAHLLOKOSA-N 0 1 288.322 2.021 50 0 CEAAMN Cc1ccoc1CNCCNC(=O)OC(C)(C)C ZINC000084251204 363804827 /nfs/dbraw/zinc/80/48/27/363804827.db2.gz CPLDBZFYHQPQMC-UHFFFAOYSA-N 0 1 254.330 2.202 50 0 CEAAMN C1CO[C@@H](c2nc(C3CCCCCC3)no2)CN1 ZINC000087945705 363873718 /nfs/dbraw/zinc/87/37/18/363873718.db2.gz VFAJJMUCLBVHMK-LLVKDONJSA-N 0 1 251.330 2.168 50 0 CEAAMN Fc1cccc(F)c1N1CC[C@H](NCc2ncc[nH]2)C1 ZINC000088755514 363920747 /nfs/dbraw/zinc/92/07/47/363920747.db2.gz HONOIOLMMPVHGL-JTQLQIEISA-N 0 1 278.306 2.056 50 0 CEAAMN CCc1nc2n(n1)CCC[C@H]2Nc1nc(C(C)C)no1 ZINC000089295946 363954661 /nfs/dbraw/zinc/95/46/61/363954661.db2.gz DYFAXZXHENHPKB-SECBINFHSA-N 0 1 276.344 2.294 50 0 CEAAMN CCS(=O)(=O)C[C@@H](C)N[C@H](C)c1cccc(F)c1 ZINC000089638687 363986544 /nfs/dbraw/zinc/98/65/44/363986544.db2.gz YDOACCAHUZOBNG-GHMZBOCLSA-N 0 1 273.373 2.300 50 0 CEAAMN Cc1n[nH]cc1NS(=O)(=O)c1cc(F)ccc1Cl ZINC000090231132 364050548 /nfs/dbraw/zinc/05/05/48/364050548.db2.gz LGXMLNQWHPVHDV-UHFFFAOYSA-N 0 1 289.719 2.311 50 0 CEAAMN CCC(=O)N[C@H]1CCCN(Cc2ccsc2)C1 ZINC000092705821 364099337 /nfs/dbraw/zinc/09/93/37/364099337.db2.gz KMYIJTBWDMPYMT-LBPRGKRZSA-N 0 1 252.383 2.239 50 0 CEAAMN CC[C@@H](N[C@H]1CCS(=O)(=O)C1)c1cc(C)ccc1OC ZINC000093370359 364171855 /nfs/dbraw/zinc/17/18/55/364171855.db2.gz OPEYQBCGUUWNPY-GXTWGEPZSA-N 0 1 297.420 2.231 50 0 CEAAMN CO[C@H](CN(C)Cc1cnn(C)c1)c1ccccc1 ZINC000239882139 370778344 /nfs/dbraw/zinc/77/83/44/370778344.db2.gz DANHHKOMUDKIHR-OAHLLOKOSA-N 0 1 259.353 2.240 50 0 CEAAMN NCc1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)o1 ZINC000094567324 364279011 /nfs/dbraw/zinc/27/90/11/364279011.db2.gz MIIBUYWZLCRFMC-MRVPVSSYSA-N 0 1 276.258 2.153 50 0 CEAAMN CC(C)(C(=O)NCc1nnc[nH]1)c1ccccc1Cl ZINC000095394935 364356362 /nfs/dbraw/zinc/35/63/62/364356362.db2.gz PYGXLQFAYRJPND-UHFFFAOYSA-N 0 1 278.743 2.052 50 0 CEAAMN CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1 ZINC000095407221 364361271 /nfs/dbraw/zinc/36/12/71/364361271.db2.gz JNQUYWHIBFULJF-UHFFFAOYSA-N 0 1 261.350 2.457 50 0 CEAAMN CCOCCN1CCN(Cc2ccc(Cl)nc2C)CC1 ZINC000095442973 364380022 /nfs/dbraw/zinc/38/00/22/364380022.db2.gz HCNIMQZUSHGBBH-UHFFFAOYSA-N 0 1 297.830 2.198 50 0 CEAAMN O=C(c1cnoc1-c1ccccc1)N1CCc2nc[nH]c2C1 ZINC000096137688 364402073 /nfs/dbraw/zinc/40/20/73/364402073.db2.gz ZXHXULJXDHKEPX-UHFFFAOYSA-N 0 1 294.314 2.263 50 0 CEAAMN CC(C)[C@@H](CO)NCc1nnc(-c2cccc(Cl)c2)o1 ZINC000156423573 366832139 /nfs/dbraw/zinc/83/21/39/366832139.db2.gz UUFFWSVFWZTSJG-GFCCVEGCSA-N 0 1 295.770 2.497 50 0 CEAAMN CC(C)(C)NC(=O)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1 ZINC000097141441 364462734 /nfs/dbraw/zinc/46/27/34/364462734.db2.gz HGMLQEHLBQVNRU-LLVKDONJSA-N 0 1 291.399 2.370 50 0 CEAAMN Cc1cc(C[N@@H+](C)Cc2ccc(OCC(=O)[O-])cc2)on1 ZINC000097551476 364509106 /nfs/dbraw/zinc/50/91/06/364509106.db2.gz QFLCGEJJKQFYDQ-UHFFFAOYSA-N 0 1 290.319 2.078 50 0 CEAAMN Cc1cc(C[N@H+](C)Cc2ccc(OCC(=O)[O-])cc2)on1 ZINC000097551476 364509110 /nfs/dbraw/zinc/50/91/10/364509110.db2.gz QFLCGEJJKQFYDQ-UHFFFAOYSA-N 0 1 290.319 2.078 50 0 CEAAMN Cc1[nH]nc(CN(C)C[C@H]2CCCCO2)c1Cl ZINC000097604312 364512674 /nfs/dbraw/zinc/51/26/74/364512674.db2.gz WVGAGXVTUQEGKL-SNVBAGLBSA-N 0 1 257.765 2.372 50 0 CEAAMN Cc1[nH]n(-c2ccccc2)c(=O)c1CCC(=O)NC(C)C ZINC000102071811 364585737 /nfs/dbraw/zinc/58/57/37/364585737.db2.gz PQFSGNGLYKHRAF-CQSZACIVSA-N 0 1 287.363 2.330 50 0 CEAAMN Cc1nnsc1CN(C)CCCc1cccnc1 ZINC000243893403 370790024 /nfs/dbraw/zinc/79/00/24/370790024.db2.gz AQXCFRGDEZZQSK-UHFFFAOYSA-N 0 1 262.382 2.306 50 0 CEAAMN CCc1nc(CN(Cc2ccc(O)cc2)C2CC2)n[nH]1 ZINC000244828484 370800940 /nfs/dbraw/zinc/80/09/40/370800940.db2.gz TWUYFPILKRTYGI-UHFFFAOYSA-N 0 1 272.352 2.237 50 0 CEAAMN CCc1ccc(CN2CCC([N@@H+](C)CC(=O)[O-])CC2)cc1 ZINC000186681543 369018656 /nfs/dbraw/zinc/01/86/56/369018656.db2.gz IWGHRRYHGMOTBC-UHFFFAOYSA-N 0 1 290.407 2.230 50 0 CEAAMN CC[C@@H](C(=O)[O-])[N@H+]1CCCN(c2ccccc2)CC1 ZINC000191430000 369712658 /nfs/dbraw/zinc/71/26/58/369712658.db2.gz MVIFTFQRTFCYHB-AWEZNQCLSA-N 0 1 262.353 2.062 50 0 CEAAMN Cc1nc([C@H](C)NC(=O)Cc2cn(C)c3ccccc23)n[nH]1 ZINC000215161522 370172757 /nfs/dbraw/zinc/17/27/57/370172757.db2.gz DPXSJBXUOWEFNL-JTQLQIEISA-N 0 1 297.362 2.025 50 0 CEAAMN Cc1noc(C)c1CN(C)[C@@H](C)Cc1cnccn1 ZINC000215279698 370175019 /nfs/dbraw/zinc/17/50/19/370175019.db2.gz FQRFQNXZEYYYSV-JTQLQIEISA-N 0 1 260.341 2.144 50 0 CEAAMN OCCOc1cccc(CN2CCO[C@@H]3CCCC[C@H]32)c1 ZINC000215689227 370179336 /nfs/dbraw/zinc/17/93/36/370179336.db2.gz WAEBWIUUIDXAIK-IAGOWNOFSA-N 0 1 291.391 2.201 50 0 CEAAMN CN(Cc1ccc(S(C)(=O)=O)cc1)C1CCSCC1 ZINC000215890819 370180798 /nfs/dbraw/zinc/18/07/98/370180798.db2.gz AOWFSSXFDDVXNU-UHFFFAOYSA-N 0 1 299.461 2.418 50 0 CEAAMN C[C@H](C(=O)NC[C@H]1CCCO1)N(C)[C@@H](C)c1ccccc1 ZINC000195531663 370138226 /nfs/dbraw/zinc/13/82/26/370138226.db2.gz CMOBUNXQRONCPE-SQWLQELKSA-N 0 1 290.407 2.363 50 0 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