smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Br)cc(F)c(F)c1[C@@H]1CC[NH2+]1 ZINC000238710357 344608327 /nfs/dbraw/zinc/60/83/27/344608327.db2.gz KTLPBQKJDLPELL-LURJTMIESA-N 0 0 264.069 2.467 10 10 CECERN CN(CC1CCOCC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000111158937 186363003 /nfs/dbraw/zinc/36/30/03/186363003.db2.gz SMAABZGSVSETQS-UHFFFAOYSA-N 0 0 289.379 2.016 10 10 CECERN COC(=O)[C@@H]1CCC[N@H+](Cc2cccc(Cl)c2[O-])C1 ZINC000179643808 368346812 /nfs/dbraw/zinc/34/68/12/368346812.db2.gz LWLDCHSRYOGSDJ-LLVKDONJSA-N 0 0 283.755 2.431 10 10 CECERN CC(=O)NC1(Nc2ccccc2)C(=O)c2ccccc2C1=O ZINC000226297884 370332893 /nfs/dbraw/zinc/33/28/93/370332893.db2.gz ZLUBJHCQQYFKAG-UHFFFAOYSA-N 0 0 294.310 2.010 10 10 CECERN C[C@H]1C[C@H](C[NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000272696218 373618839 /nfs/dbraw/zinc/61/88/39/373618839.db2.gz XTKLQJQGHRYLAW-WDEREUQCSA-N 0 0 253.317 2.436 10 10 CECERN CN(C)c1ccc(N)c(OCCc2cccnc2)c1 ZINC000093641360 184699408 /nfs/dbraw/zinc/69/94/08/184699408.db2.gz RPNLMBXJSIPSKO-UHFFFAOYSA-N 0 0 257.337 2.351 10 10 CECERN COc1ccc(O)c(C[NH2+][C@@H]2CCCCC[C@H]2O)c1 ZINC000135629477 394966675 /nfs/dbraw/zinc/96/66/75/394966675.db2.gz BCFWIUSHQUMYBA-UKRRQHHQSA-N 0 0 265.353 2.184 10 10 CECERN CCN1CCC[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000158671716 395051011 /nfs/dbraw/zinc/05/10/11/395051011.db2.gz OHUJIPWYHJXDDU-LBPRGKRZSA-N 0 0 252.333 2.105 10 10 CECERN Cc1cccc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1O ZINC000183405488 395255909 /nfs/dbraw/zinc/25/59/09/395255909.db2.gz SEBIRLDNXJROQJ-CQSZACIVSA-N 0 0 286.379 2.204 10 10 CECERN Nc1ccc(CCC(=O)Nc2ccccc2N)cc1 ZINC000006269431 170187266 /nfs/dbraw/zinc/18/72/66/170187266.db2.gz SUCSZGTXXCBWSR-UHFFFAOYSA-N 0 0 255.321 2.422 10 10 CECERN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1cccc(F)c1 ZINC000008906442 170358492 /nfs/dbraw/zinc/35/84/92/170358492.db2.gz OWINIFPQVMPGLA-UHFFFAOYSA-N 0 0 297.289 2.306 10 10 CECERN Nc1ccc(N2C(=O)N[C@H](C3CCCCC3)C2=O)cc1 ZINC000038037181 174037930 /nfs/dbraw/zinc/03/79/30/174037930.db2.gz BOGGGZRKTJRNCC-CYBMUJFWSA-N 0 0 273.336 2.274 10 10 CECERN Nc1ccc(CC(=O)N[C@H]2CCO[C@H]2c2ccccc2)cc1 ZINC000161620593 261254126 /nfs/dbraw/zinc/25/41/26/261254126.db2.gz YROONCYUZCSZJA-WMZOPIPTSA-N 0 0 296.370 2.458 10 10 CECERN CCN(C[C@H]1CCCO1)c1cc2c(cc1N)NC(=O)CC2 ZINC000048953702 521271629 /nfs/dbraw/zinc/27/16/29/521271629.db2.gz GBPLZPVYXNHXJZ-GFCCVEGCSA-N 0 0 289.379 2.159 10 10 CECERN Nc1ccc(NC(=O)COCc2cccs2)cc1 ZINC000049584630 527491914 /nfs/dbraw/zinc/49/19/14/527491914.db2.gz IGAFFNDCVPIJNZ-UHFFFAOYSA-N 0 0 262.334 2.486 10 10 CECERN COc1cc(Cl)cc(C[NH2+][C@H]2CCC[C@@H](O)C2)c1O ZINC000228677353 631214022 /nfs/dbraw/zinc/21/40/22/631214022.db2.gz RSZLDJMNNRGJAB-NWDGAFQWSA-N 0 0 285.771 2.447 10 10 CECERN COc1ccc(O)c([C@H](C)NC(=O)N[C@@H]2C[C@@H]2C)c1 ZINC000103516546 644752867 /nfs/dbraw/zinc/75/28/67/644752867.db2.gz PHEMSKNOVHLNBE-HOTUBEGUSA-N 0 0 264.325 2.169 10 10 CECERN CN(Cc1ccccc1)c1ccc2c(c1)N(C)C(=O)[C@@H]2N ZINC000131337914 344357375 /nfs/dbraw/zinc/35/73/75/344357375.db2.gz RAJKQSRSKCVICD-MRXNPFEDSA-N 0 0 281.359 2.299 10 10 CECERN CCCOc1cc(N(C)CC(=O)N(CC)CC)ccc1N ZINC000111051839 186347877 /nfs/dbraw/zinc/34/78/77/186347877.db2.gz MISXKJIGOKAGLL-UHFFFAOYSA-N 0 0 293.411 2.362 10 10 CECERN C[C@H]1CN(Cc2cccc(Cl)c2[O-])C[C@H]1[NH+](C)C ZINC000252781412 371478608 /nfs/dbraw/zinc/47/86/08/371478608.db2.gz UMDTUXBEHIIFAE-GXFFZTMASA-N 0 0 268.788 2.428 10 10 CECERN [NH3+][C@H](CF)c1c([O-])c(Br)ccc1F ZINC000306852768 394519185 /nfs/dbraw/zinc/51/91/85/394519185.db2.gz SGWDAYCQDYMLFY-ZCFIWIBFSA-N 0 0 252.058 2.263 10 10 CECERN C[C@H](CN1CCCCC1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158716385 395052665 /nfs/dbraw/zinc/05/26/65/395052665.db2.gz CATDSFUNKLKSEY-GFCCVEGCSA-N 0 0 266.360 2.495 10 10 CECERN CCOC(=O)c1ccc(N2C(=O)CSC2=S)cc1 ZINC000005710455 170131667 /nfs/dbraw/zinc/13/16/67/170131667.db2.gz USPSZKNXDVQSPR-UHFFFAOYSA-N 0 0 281.358 2.228 10 10 CECERN Cc1cc(N)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000022212618 171374135 /nfs/dbraw/zinc/37/41/35/171374135.db2.gz XIZVUGAFYVLQOV-RYUDHWBXSA-N 0 0 258.321 2.257 10 10 CECERN C[C@@H](c1ccccc1O)N(C)C(=O)c1cnccn1 ZINC000038089452 174103456 /nfs/dbraw/zinc/10/34/56/174103456.db2.gz BSAORRQUHKQRMI-JTQLQIEISA-N 0 0 257.293 2.015 10 10 CECERN CC(C)COC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000044376098 175168596 /nfs/dbraw/zinc/16/85/96/175168596.db2.gz FZVLBWVHFBYUOO-UHFFFAOYSA-N 0 0 259.309 2.267 10 10 CECERN CC[C@@](C)(O)CN1CCOc2cc(N(C)C)ccc21 ZINC000162137847 261270981 /nfs/dbraw/zinc/27/09/81/261270981.db2.gz KLYKKJRVFOZMLC-OAHLLOKOSA-N 0 0 264.369 2.112 10 10 CECERN COc1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000004140693 277997434 /nfs/dbraw/zinc/99/74/34/277997434.db2.gz AVDALLSBKDYTOL-UHFFFAOYSA-N 0 0 253.257 2.053 10 10 CECERN COc1c(O)ccc2c1C(=O)c1ccc(C)c(O)c1C2=O ZINC000006523023 560206078 /nfs/dbraw/zinc/20/60/78/560206078.db2.gz QJRHLPRUPYDZHC-UHFFFAOYSA-N 0 0 284.267 2.190 10 10 biogenic,in-vitro CECERN CC(C)(CN1CCCC1)[NH2+]Cc1cccc(F)c1[O-] ZINC000308628887 623902989 /nfs/dbraw/zinc/90/29/89/623902989.db2.gz XULIAEYFHNXQBW-UHFFFAOYSA-N 0 0 266.360 2.495 10 10 CECERN C[C@H]1CC[C@@H](C(=O)NCc2ccc(N3CCCC3)cc2)O1 ZINC000178057930 625934469 /nfs/dbraw/zinc/93/44/69/625934469.db2.gz NKMYOQQTNAIPBN-BBRMVZONSA-N 0 0 288.391 2.471 10 10 CECERN Nc1ccc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000584593002 344960541 /nfs/dbraw/zinc/96/05/41/344960541.db2.gz ZAQQLHSCJYCJAT-UHFFFAOYSA-N 0 0 292.316 2.151 10 10 CECERN COc1cccc(NC=C2SC(=S)N(C)C2=O)c1 ZINC000618255162 348908113 /nfs/dbraw/zinc/90/81/13/348908113.db2.gz QCNDYTXSCAOSBM-YFHOEESVSA-N 0 0 280.374 2.439 10 10 CECERN CCCOc1cc(N(CCC)CCO)ccc1N ZINC000111051415 186348738 /nfs/dbraw/zinc/34/87/38/186348738.db2.gz MXOGRESKGPYEPV-UHFFFAOYSA-N 0 0 252.358 2.266 10 10 CECERN COC[C@H](C)C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000174511948 395125105 /nfs/dbraw/zinc/12/51/05/395125105.db2.gz NBFNQOCTDKYWOH-NSHDSACASA-N 0 0 277.364 2.170 10 10 CECERN C[C@H](C(=O)N1CCCCC1)N(C)c1ccc(N)cc1 ZINC000020422541 171189435 /nfs/dbraw/zinc/18/94/35/171189435.db2.gz UOTURXAZGFGPIJ-GFCCVEGCSA-N 0 0 261.369 2.106 10 10 CECERN Cc1cc(N)ccc1N1C(=O)CC2(CCCC2)C1=O ZINC000035280167 172098797 /nfs/dbraw/zinc/09/87/97/172098797.db2.gz FBKHTDPHIYUDDP-UHFFFAOYSA-N 0 0 258.321 2.401 10 10 CECERN Nc1ccc(N2C(=O)N[C@@H](C3CCCCC3)C2=O)cc1 ZINC000038037180 174037648 /nfs/dbraw/zinc/03/76/48/174037648.db2.gz BOGGGZRKTJRNCC-ZDUSSCGKSA-N 0 0 273.336 2.274 10 10 CECERN CC[C@H]1CO[C@@H](C)CN1C(=O)CCc1ccc(N)cc1 ZINC000038051715 174063538 /nfs/dbraw/zinc/06/35/38/174063538.db2.gz SQVLFLBKUJXGAU-WFASDCNBSA-N 0 0 276.380 2.227 10 10 CECERN CCC(CC)(CO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226617724 329262431 /nfs/dbraw/zinc/26/24/31/329262431.db2.gz NKLKUKFBFGHCDP-UHFFFAOYSA-N 0 0 255.333 2.420 10 10 CECERN CC(=O)c1cc(F)cc(CN2[C@H](C)COC[C@@H]2C)c1O ZINC000079443709 518287732 /nfs/dbraw/zinc/28/77/32/518287732.db2.gz FXYZEINEVOYYTR-AOOOYVTPSA-N 0 0 281.327 2.343 10 10 CECERN CCOC(=O)[C@H](C)N[C@@H](C)c1cc(C)ccc1O ZINC000049370018 521210825 /nfs/dbraw/zinc/21/08/25/521210825.db2.gz BLUSDPWHGDUJQE-QWRGUYRKSA-N 0 0 251.326 2.303 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCc1cscn1 ZINC000158769767 625034924 /nfs/dbraw/zinc/03/49/24/625034924.db2.gz CVFDDNIRNUZVEO-UHFFFAOYSA-N 0 0 252.314 2.320 10 10 CECERN COc1cc(Cl)cc(CN2CCn3ccnc3C2)c1O ZINC000228645083 639649538 /nfs/dbraw/zinc/64/95/38/639649538.db2.gz ZOYOYZKYVCFGMV-UHFFFAOYSA-N 0 0 293.754 2.267 10 10 CECERN Cc1cnc([C@H](C)NCc2cc3c(cc2O)OCO3)o1 ZINC000231530246 639863259 /nfs/dbraw/zinc/86/32/59/639863259.db2.gz IENKFFBIAQQYPT-VIFPVBQESA-N 0 0 276.292 2.268 10 10 CECERN CC(C)(C)OC(=O)NC[C@@H]1CNc2ccccc2N1 ZINC000044029026 362150830 /nfs/dbraw/zinc/15/08/30/362150830.db2.gz KGQGKBCKQKQLCY-JTQLQIEISA-N 0 0 263.341 2.417 10 10 CECERN N[C@@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000257351179 344647736 /nfs/dbraw/zinc/64/77/36/344647736.db2.gz CMAVAWNMKRATEG-LBPRGKRZSA-N 0 0 269.268 2.499 10 10 CECERN COC(=O)Cc1cc2c(cc1Cc1ccc(N)cc1)OCO2 ZINC000027518564 361655032 /nfs/dbraw/zinc/65/50/32/361655032.db2.gz YIMQXDNCLZDVMH-UHFFFAOYSA-N 0 0 299.326 2.304 10 10 CECERN O=C1c2cc(Br)ccc2C2(CC2)C1=O ZINC000095936556 364395147 /nfs/dbraw/zinc/39/51/47/364395147.db2.gz LHHHSOGAYQVBKH-UHFFFAOYSA-N 0 0 251.079 2.246 10 10 CECERN Nc1ccc(N2CCNC(=O)c3ccccc32)cc1 ZINC000169342381 367368975 /nfs/dbraw/zinc/36/89/75/367368975.db2.gz FYPNDPFRSQSHAX-UHFFFAOYSA-N 0 0 253.305 2.150 10 10 CECERN CN(CC[NH2+]Cc1cccc(F)c1[O-])C1CCCC1 ZINC000158767716 395053710 /nfs/dbraw/zinc/05/37/10/395053710.db2.gz PYHNLGWNFBCADF-UHFFFAOYSA-N 0 0 266.360 2.495 10 10 CECERN C[C@H]1OCCC[C@@H]1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000190707779 400294478 /nfs/dbraw/zinc/29/44/78/400294478.db2.gz HZYPHKNQMNGCEH-YPMHNXCESA-N 0 0 294.370 2.323 10 10 CECERN CCC(CC)NC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020387882 171177427 /nfs/dbraw/zinc/17/74/27/171177427.db2.gz KORHQECSTRFOLC-JTQLQIEISA-N 0 0 250.342 2.341 10 10 CECERN C[C@@H](Oc1ccc(N)cc1)C(=O)N1CCCCCC1 ZINC000020387783 171177642 /nfs/dbraw/zinc/17/76/42/171177642.db2.gz CRLJEPSSIORHEJ-GFCCVEGCSA-N 0 0 262.353 2.439 10 10 CECERN CN(c1ccccc1)S(=O)(=O)Cc1ccc(N)cc1 ZINC000020560743 171251839 /nfs/dbraw/zinc/25/18/39/171251839.db2.gz LEHSDWVYKHEQAI-UHFFFAOYSA-N 0 0 276.361 2.235 10 10 CECERN Nc1ccc(CCNC(=O)c2cc(-c3ccco3)on2)cc1 ZINC000022347199 171385623 /nfs/dbraw/zinc/38/56/23/171385623.db2.gz ABEACDBECQTLDS-UHFFFAOYSA-N 0 0 297.314 2.489 10 10 CECERN CCN(Cc1ccc(N)cc1)C(=O)c1cnoc1C ZINC000035361164 172152424 /nfs/dbraw/zinc/15/24/24/172152424.db2.gz BXOCKVPTPFNVMC-UHFFFAOYSA-N 0 0 259.309 2.228 10 10 CECERN CCn1ccc(/C=C2\SC(=S)N(CC)C2=O)n1 ZINC000035678564 172349160 /nfs/dbraw/zinc/34/91/60/172349160.db2.gz VRZGMNFCCUAQDW-CLFYSBASSA-N 0 0 267.379 2.124 10 10 CECERN Oc1cccc(CNc2ccc3c(c2)OCO3)c1O ZINC000041116466 174484629 /nfs/dbraw/zinc/48/46/29/174484629.db2.gz VAMIXLPTGSFXOI-UHFFFAOYSA-N 0 0 259.261 2.439 10 10 CECERN COc1ccc(N(C)CCCn2ccc(N)n2)cc1 ZINC000071352420 176135839 /nfs/dbraw/zinc/13/58/39/176135839.db2.gz JRFQBLBDTFNNLE-UHFFFAOYSA-N 0 0 260.341 2.000 10 10 CECERN CC[C@](C)(O)CN1CCOc2cc(N(C)C)ccc21 ZINC000162137721 261270889 /nfs/dbraw/zinc/27/08/89/261270889.db2.gz KLYKKJRVFOZMLC-HNNXBMFYSA-N 0 0 264.369 2.112 10 10 CECERN CCOC(=O)[C@@H](C)N[C@H](CC)c1ccccc1O ZINC000049368312 521029321 /nfs/dbraw/zinc/02/93/21/521029321.db2.gz IGUQKAGGNXUOPQ-ZYHUDNBSSA-N 0 0 251.326 2.385 10 10 CECERN CCOC(=O)[C@H](C)N[C@H](C)c1ccc(C)cc1O ZINC000049370433 521212561 /nfs/dbraw/zinc/21/25/61/521212561.db2.gz CAAFAAGYSBXPEA-MNOVXSKESA-N 0 0 251.326 2.303 10 10 CECERN COCCn1cc(N[C@@H](C)c2cc(OC)ccc2O)cn1 ZINC000037090566 522111003 /nfs/dbraw/zinc/11/10/03/522111003.db2.gz LDKZFHDIAZZJBM-NSHDSACASA-N 0 0 291.351 2.417 10 10 CECERN COc1ccc(O)c([C@H](C)NC(=O)N[C@H]2C[C@H]2C)c1 ZINC000103516542 644752757 /nfs/dbraw/zinc/75/27/57/644752757.db2.gz PHEMSKNOVHLNBE-PTRXPTGYSA-N 0 0 264.325 2.169 10 10 CECERN O=C(CCc1ccc(O)c(O)c1)NCCc1ccccc1 ZINC000001644301 343351700 /nfs/dbraw/zinc/35/17/00/343351700.db2.gz AQPITNHTVNCELU-UHFFFAOYSA-N 0 0 285.343 2.389 10 10 CECERN CSc1nccc(C(=O)C(=O)c2ccc(F)cc2)n1 ZINC000145077574 344408751 /nfs/dbraw/zinc/40/87/51/344408751.db2.gz XONLIWTWNAWUMV-UHFFFAOYSA-N 0 0 276.292 2.403 10 10 CECERN Nc1nn2c(nccc2N)c1/N=N/c1ccccc1 ZINC000584630491 344969313 /nfs/dbraw/zinc/96/93/13/344969313.db2.gz GZKLSNYJGXWUFK-WUKNDPDISA-N 0 0 253.269 2.309 10 10 CECERN NC(=O)c1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616689353 348561295 /nfs/dbraw/zinc/56/12/95/348561295.db2.gz CRVBGPAWGRQNRY-AWEZNQCLSA-N 0 0 253.305 2.364 10 10 CECERN CCCOc1cc(N(CC)CC(=O)OC)ccc1[N+](=O)[O-] ZINC000111054401 186348422 /nfs/dbraw/zinc/34/84/22/186348422.db2.gz ZSVYMGZETAQBEF-UHFFFAOYSA-N 0 0 296.323 2.383 10 10 CECERN CCCOc1cc(N2CCn3ccnc3C2)ccc1N ZINC000111056120 186349373 /nfs/dbraw/zinc/34/93/73/186349373.db2.gz KJMKIFLJHVKPSU-UHFFFAOYSA-N 0 0 272.352 2.274 10 10 CECERN Oc1cc(Br)cc(OC(F)F)c1O ZINC000575680089 366325778 /nfs/dbraw/zinc/32/57/78/366325778.db2.gz HSFIFLIZNUXAIQ-UHFFFAOYSA-N 0 0 255.014 2.462 10 10 CECERN O=C(NC1(Cl)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000042152 361119789 /nfs/dbraw/zinc/11/97/89/361119789.db2.gz YRAHNYBUTBSPHG-UHFFFAOYSA-N 0 0 299.713 2.431 10 10 CECERN Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O ZINC000013334406 361425843 /nfs/dbraw/zinc/42/58/43/361425843.db2.gz OGURMTXRUQGVMS-UHFFFAOYSA-N 0 0 254.241 2.182 10 10 biogenic,in-vitro CECERN C[C@H](C[NH2+]Cc1cccc(F)c1[O-])N(C)C1CC1 ZINC000226607808 370348703 /nfs/dbraw/zinc/34/87/03/370348703.db2.gz AFVDLHKZIXZFJZ-SNVBAGLBSA-N 0 0 252.333 2.104 10 10 CECERN CCOC[C@H]1CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000272458752 373494443 /nfs/dbraw/zinc/49/44/43/373494443.db2.gz QMJCQTLMPDSJIN-NSHDSACASA-N 0 0 253.317 2.390 10 10 CECERN C[N@@H+](Cc1ccccc1O)C[C@H](O)COC(C)(C)C ZINC000121151712 394793089 /nfs/dbraw/zinc/79/30/89/394793089.db2.gz NRXCOLJRYJUOJR-ZDUSSCGKSA-N 0 0 267.369 2.000 10 10 CECERN COc1ccc(N2CCC3(CC2)OCCO3)c(F)c1F ZINC000584614988 395665500 /nfs/dbraw/zinc/66/55/00/395665500.db2.gz CZNHPTQRGWJBRO-UHFFFAOYSA-N 0 0 285.290 2.317 10 10 CECERN CC(C)OCCO[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019272751 170767545 /nfs/dbraw/zinc/76/75/45/170767545.db2.gz WSCQOTMOHGMASL-LLVKDONJSA-N 0 0 266.341 2.037 10 10 CECERN COc1ccccc1C(=O)NCCc1ccc(N)cc1 ZINC000032118187 171710501 /nfs/dbraw/zinc/71/05/01/171710501.db2.gz KCZOHSCPMWSZEC-UHFFFAOYSA-N 0 0 270.332 2.250 10 10 CECERN Nc1ccc(OCCCn2c3ccccc3[nH]c2=O)cc1 ZINC000038055627 174067083 /nfs/dbraw/zinc/06/70/83/174067083.db2.gz QOWRESBGGZKTBJ-UHFFFAOYSA-N 0 0 283.331 2.381 10 10 CECERN C[C@H](c1ccccc1O)N(C)C(=O)C1CCOCC1 ZINC000038089705 174103268 /nfs/dbraw/zinc/10/32/68/174103268.db2.gz APHSFCRIJIVRGC-LLVKDONJSA-N 0 0 263.337 2.338 10 10 CECERN C[C@@H](N(C)S(=O)(=O)Cc1ccc(N)cc1)C(C)(C)C ZINC000044353573 175166786 /nfs/dbraw/zinc/16/67/86/175166786.db2.gz OMMLMMAEWRGTDQ-LLVKDONJSA-N 0 0 284.425 2.465 10 10 CECERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000075978535 260292465 /nfs/dbraw/zinc/29/24/65/260292465.db2.gz LUGNJUFJRLERMV-SWLSCSKDSA-N 0 0 273.380 2.494 10 10 CECERN CCN1C(=O)/C(=C\C=C2/SCCN2C)SC1=S ZINC000031391416 276356183 /nfs/dbraw/zinc/35/61/83/276356183.db2.gz WBOILOFIBGGYFC-HXGSSHHBSA-N 0 0 286.447 2.271 10 10 CECERN CCOC(=O)[C@H](C)N[C@H](C)c1cc(C)ccc1O ZINC000049370026 521212225 /nfs/dbraw/zinc/21/22/25/521212225.db2.gz BLUSDPWHGDUJQE-MNOVXSKESA-N 0 0 251.326 2.303 10 10 CECERN CCOC(=O)[C@@H](C)N[C@@H](C)c1ccc(C)cc1O ZINC000049370426 521025284 /nfs/dbraw/zinc/02/52/84/521025284.db2.gz CAAFAAGYSBXPEA-WDEREUQCSA-N 0 0 251.326 2.303 10 10 CECERN COC(=O)[C@@H](N[C@@H](C)c1ccc(F)cc1O)C(C)C ZINC000062745798 523638413 /nfs/dbraw/zinc/63/84/13/523638413.db2.gz ANIMFRRYWXZFOI-ZANVPECISA-N 0 0 269.316 2.380 10 10 CECERN CCOc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1 ZINC000096448637 625549515 /nfs/dbraw/zinc/54/95/15/625549515.db2.gz JAVIWBDMJWBISB-JXMROGBWSA-N 0 0 280.374 2.160 10 10 CECERN C[C@H]([NH2+][C@@H]1CCC[C@@H](O)C1)c1ccc(F)cc1[O-] ZINC000219064492 628806409 /nfs/dbraw/zinc/80/64/09/628806409.db2.gz FZHJDBANSNAERE-MVWJERBFSA-N 0 0 253.317 2.485 10 10 CECERN C[C@H]([NH2+][C@H]1CCC[C@H](O)C1)c1ccc(F)cc1[O-] ZINC000062747612 639783167 /nfs/dbraw/zinc/78/31/67/639783167.db2.gz FZHJDBANSNAERE-DLOVCJGASA-N 0 0 253.317 2.485 10 10 CECERN COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O ZINC000002560265 343351960 /nfs/dbraw/zinc/35/19/60/343351960.db2.gz NOFICVMLKCZZHJ-UHFFFAOYSA-N 0 0 289.287 2.202 10 10 CECERN N[C@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000257351178 344647696 /nfs/dbraw/zinc/64/76/96/344647696.db2.gz CMAVAWNMKRATEG-GFCCVEGCSA-N 0 0 269.268 2.499 10 10 CECERN COc1cccc2c1C(=O)c1c(O)cc(C)c(O)c1C2=O ZINC000014814383 361459813 /nfs/dbraw/zinc/45/98/13/361459813.db2.gz YTYGCAMPADDVCW-UHFFFAOYSA-N 0 0 284.267 2.190 10 10 CECERN COc1ccc2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000014775121 361459827 /nfs/dbraw/zinc/45/98/27/361459827.db2.gz RVRLMEJZOHMHTO-UHFFFAOYSA-N 0 0 298.294 2.488 10 10 CECERN Cc1c(/C=C2\SC(=S)N(C(C)C)C2=O)cnn1C ZINC000002758628 291481502 /nfs/dbraw/zinc/48/15/02/291481502.db2.gz HIAVOYRCQYYFNK-YHYXMXQVSA-N 0 0 281.406 2.338 10 10 CECERN C[C@@H]1CC(CNC(=O)c2cccc(O)c2O)C[C@@H](C)O1 ZINC000281586388 375388468 /nfs/dbraw/zinc/38/84/68/375388468.db2.gz MKXDZIIFDKFGBB-NXEZZACHSA-N 0 0 279.336 2.031 10 10 CECERN CC(C)OCCOCCC(=O)Nc1ccc(N)cc1 ZINC000019265287 170764444 /nfs/dbraw/zinc/76/44/44/170764444.db2.gz LLPBTEGJLYVOMC-UHFFFAOYSA-N 0 0 266.341 2.039 10 10 CECERN C[C@@H]([NH2+][C@H]1CCCn2ncnc21)c1ccc(F)cc1[O-] ZINC000185662713 262064694 /nfs/dbraw/zinc/06/46/94/262064694.db2.gz RKDVTOLVZTYJPZ-SKDRFNHKSA-N 0 0 276.315 2.309 10 10 CECERN CC(=O)c1cc(Cl)cc(C[N@H+](C)CC2CC(O)C2)c1[O-] ZINC000091451563 327102537 /nfs/dbraw/zinc/10/25/37/327102537.db2.gz KOHHJGSKWVCMID-UHFFFAOYSA-N 0 0 297.782 2.451 10 10 CECERN COC(=O)[C@H](N[C@@H](C)c1ccc(F)cc1O)C(C)C ZINC000062745799 523930803 /nfs/dbraw/zinc/93/08/03/523930803.db2.gz ANIMFRRYWXZFOI-TVQRCGJNSA-N 0 0 269.316 2.380 10 10 CECERN CC(C)c1nnc(CN(C)c2ccc3c(c2)OCO3)n1C ZINC000121245290 622547855 /nfs/dbraw/zinc/54/78/55/622547855.db2.gz OEWVQXFFOMFMPD-UHFFFAOYSA-N 0 0 288.351 2.304 10 10 CECERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])c1nnc2ccccn21 ZINC000164961916 639409026 /nfs/dbraw/zinc/40/90/26/639409026.db2.gz JAHHYJZAFFXLEU-JTQLQIEISA-N 0 0 286.310 2.425 10 10 CECERN O=C1NC(=S)C(=Cc2ccc(O)cc2O)S1 ZINC000095552627 185008782 /nfs/dbraw/zinc/00/87/82/185008782.db2.gz NKGRNXHBKJUSBO-BAQGIRSFSA-N 0 0 253.304 2.223 10 10 CECERN CC(C)c1nnc2sc(Cc3ccc(N)cc3)nn21 ZINC000082585081 178120841 /nfs/dbraw/zinc/12/08/41/178120841.db2.gz ZZLHJHOYQYZDKA-UHFFFAOYSA-N 0 0 273.365 2.482 10 10 CECERN Nc1ccc(OCCNc2ccc(Cl)nn2)cc1 ZINC000063130697 362752385 /nfs/dbraw/zinc/75/23/85/362752385.db2.gz UAEYHBUAYAPICJ-UHFFFAOYSA-N 0 0 264.716 2.203 10 10 CECERN C[C@H]1CN(c2cc3c(cc2N)NC(=O)CC3)C[C@@H]1C ZINC000092085163 180320875 /nfs/dbraw/zinc/32/08/75/180320875.db2.gz RGLOQZNSMSIIME-UWVGGRQHSA-N 0 0 259.353 2.246 10 10 CECERN O=c1cc2[nH]c(-c3ccccc3)cc(O)c-2c(O)c1O ZINC000072194123 363121319 /nfs/dbraw/zinc/12/13/19/363121319.db2.gz NSDNCABQNXLOOI-UHFFFAOYSA-N 0 0 269.256 2.312 10 10 CECERN COc1c(O)ccc2c1C(=O)c1ccccc1C2=O ZINC000005732306 394459569 /nfs/dbraw/zinc/45/95/69/394459569.db2.gz VRGZEPNGEFBVIZ-UHFFFAOYSA-N 0 0 254.241 2.176 10 10 biogenic,in-vitro CECERN [O-]c1c(Cl)cccc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000124595964 394838726 /nfs/dbraw/zinc/83/87/26/394838726.db2.gz JKVFDNGWKRUMJO-GFCCVEGCSA-N 0 0 266.772 2.326 10 10 CECERN [N-]=[N+]=NC1=C(Cl)C(=O)N(Cc2ccccc2)[C@H]1O ZINC000575421675 400608758 /nfs/dbraw/zinc/60/87/58/400608758.db2.gz BNCAGOFBQJHXSI-NSHDSACASA-N 0 0 264.672 2.108 10 10 CECERN CN(c1ccc(N)cc1)S(=O)(=O)c1cccs1 ZINC000020374303 171169741 /nfs/dbraw/zinc/16/97/41/171169741.db2.gz UQFODLRFGDWXMG-UHFFFAOYSA-N 0 0 268.363 2.155 10 10 CECERN CCC[C@@H](C)N(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000036789918 172708692 /nfs/dbraw/zinc/70/86/92/172708692.db2.gz VGJYYLHUVYVAQS-LLVKDONJSA-N 0 0 270.398 2.219 10 10 CECERN CC1CCN(C(=O)CCOc2ccc(N)cc2)CC1 ZINC000040292041 174221685 /nfs/dbraw/zinc/22/16/85/174221685.db2.gz RPNWAQCKNBOGTQ-UHFFFAOYSA-N 0 0 262.353 2.296 10 10 CECERN Nc1ccc(Cc2nc(-c3cccnc3)n[nH]2)cc1 ZINC000072236628 176345762 /nfs/dbraw/zinc/34/57/62/176345762.db2.gz UVHOETDXKUVHHK-UHFFFAOYSA-N 0 0 251.293 2.040 10 10 CECERN C[C@H]([NH2+][C@H]1CCCn2ncnc21)c1ccc(F)cc1[O-] ZINC000185662695 262065526 /nfs/dbraw/zinc/06/55/26/262065526.db2.gz RKDVTOLVZTYJPZ-CABZTGNLSA-N 0 0 276.315 2.309 10 10 CECERN Oc1c(F)cccc1CNc1ccc(-n2cnnn2)cc1 ZINC000164932819 639406849 /nfs/dbraw/zinc/40/68/49/639406849.db2.gz JPVCLBOWHCUKRU-UHFFFAOYSA-N 0 0 285.282 2.119 10 10 CECERN O=c1[nH]cc(-c2ccc(O)c(O)c2)c2c(O)cccc12 ZINC000090711574 180028416 /nfs/dbraw/zinc/02/84/16/180028416.db2.gz CLODYJPGYBMDGR-UHFFFAOYSA-N 0 0 269.256 2.312 10 10 CECERN CCCOc1cc(N2CC[C@H](CO)C2)ccc1[N+](=O)[O-] ZINC000111053268 186348271 /nfs/dbraw/zinc/34/82/71/186348271.db2.gz DZOPEBGOALXPOZ-NSHDSACASA-N 0 0 280.324 2.202 10 10 CECERN O=C1c2c(O)ccc(O)c2C(=O)c2c(F)ccc(F)c21 ZINC000065740254 285014076 /nfs/dbraw/zinc/01/40/76/285014076.db2.gz KHRGWLXZUCITCL-UHFFFAOYSA-N 0 0 276.194 2.151 10 10 in-vitro CECERN C[C@@H]1SC(=S)N(CC(=O)Nc2ccc(F)cc2)C1=O ZINC000011635390 170429854 /nfs/dbraw/zinc/42/98/54/170429854.db2.gz RPMHKQYACMMKPS-ZETCQYMHSA-N 0 0 298.364 2.013 10 10 CECERN CN(C)c1ccc(CNCc2nnc3ccccn32)cc1 ZINC000020185229 171048209 /nfs/dbraw/zinc/04/82/09/171048209.db2.gz ONLGSSPSFCOVJP-UHFFFAOYSA-N 0 0 281.363 2.085 10 10 CECERN CC[C@@H]1CCCCN1C(=O)COc1ccc(N)cc1 ZINC000038055464 174067202 /nfs/dbraw/zinc/06/72/02/174067202.db2.gz BCVKODBBAPJHJT-CYBMUJFWSA-N 0 0 262.353 2.439 10 10 CECERN Cc1ccc(C(=O)NCCOc2ccc(N)cc2)s1 ZINC000038079564 174089395 /nfs/dbraw/zinc/08/93/95/174089395.db2.gz KVIKUQGHWBLOFF-UHFFFAOYSA-N 0 0 276.361 2.448 10 10 CECERN COC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(OC)c1O ZINC000184677112 262025900 /nfs/dbraw/zinc/02/59/00/262025900.db2.gz ICSANPPJAMARJO-LLVKDONJSA-N 0 0 299.754 2.192 10 10 CECERN CN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S ZINC000027533810 277005821 /nfs/dbraw/zinc/00/58/21/277005821.db2.gz FNVAWWLZBCWYKN-RMKNXTFCSA-N 0 0 275.358 2.394 10 10 CECERN COc1cc(C)nc(NCCc2ccc(N)cc2)n1 ZINC000164170898 522294281 /nfs/dbraw/zinc/29/42/81/522294281.db2.gz OEKVTLYGUUJVAZ-UHFFFAOYSA-N 0 0 258.325 2.030 10 10 CECERN C[C@H]1C[C@@H]1C(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628794 524840517 /nfs/dbraw/zinc/84/05/17/524840517.db2.gz TVOAUYQLVGMTBV-CABZTGNLSA-N 0 0 256.309 2.049 10 10 CECERN COC(=O)[C@H](NCc1ccccc1O)c1ccccc1 ZINC000050506413 623426649 /nfs/dbraw/zinc/42/66/49/623426649.db2.gz OCGRPHAHJCHIQG-OAHLLOKOSA-N 0 0 271.316 2.396 10 10 CECERN C[C@H](O)[C@H](C)[NH2+]Cc1cccc(Br)c1[O-] ZINC000309033953 624447608 /nfs/dbraw/zinc/44/76/08/624447608.db2.gz GWBVUUFWRLJTLW-YUMQZZPRSA-N 0 0 274.158 2.014 10 10 CECERN COc1cc(Cl)cc(C[NH2+][C@H]2CCC[C@H](O)C2)c1O ZINC000228677376 631214037 /nfs/dbraw/zinc/21/40/37/631214037.db2.gz RSZLDJMNNRGJAB-RYUDHWBXSA-N 0 0 285.771 2.447 10 10 CECERN COc1cc(Cl)cc(C[NH2+][C@@H]2CCC[C@H](O)C2)c1O ZINC000228677365 631214057 /nfs/dbraw/zinc/21/40/57/631214057.db2.gz RSZLDJMNNRGJAB-NEPJUHHUSA-N 0 0 285.771 2.447 10 10 CECERN COc1cc(Cl)cc(C[N@@H+]2CCCC[C@H]2C(=O)[O-])c1O ZINC000229118109 639677528 /nfs/dbraw/zinc/67/75/28/639677528.db2.gz JUOJMEACYUMHIL-NSHDSACASA-N 0 0 299.754 2.493 10 10 CECERN CN(C)c1ccc(CNC(=O)c2cccc(F)c2N)cc1 ZINC000082699676 178201667 /nfs/dbraw/zinc/20/16/67/178201667.db2.gz LWWHRRKBIAHLCK-UHFFFAOYSA-N 0 0 287.338 2.404 10 10 CECERN O=C([O-])[C@@H]([NH2+]Cc1cccc(O)c1O)c1ccccc1 ZINC000050510230 362422393 /nfs/dbraw/zinc/42/23/93/362422393.db2.gz WWZCMUUIEPMTIK-ZDUSSCGKSA-N 0 0 273.288 2.013 10 10 CECERN COc1cc(Br)c([O-])c([C@H]([NH3+])CF)c1 ZINC000238450598 344606546 /nfs/dbraw/zinc/60/65/46/344606546.db2.gz XLURDLWQMSRQSJ-MRVPVSSYSA-N 0 0 264.094 2.133 10 10 CECERN COc1c(C)cc2c(c1OC)C(=O)c1c(O)cccc1C2=O ZINC000014814128 361459837 /nfs/dbraw/zinc/45/98/37/361459837.db2.gz LPMLREFNXDLTSN-UHFFFAOYSA-N 0 0 298.294 2.493 10 10 biogenic,in-vitro CECERN CCCCOC[C@@H](O)CN(C)c1ccc(OC)c(F)c1 ZINC000195183282 395461354 /nfs/dbraw/zinc/46/13/54/395461354.db2.gz HMYDUQMPXBAUMN-ZDUSSCGKSA-N 0 0 285.359 2.448 10 10 CECERN Cc1ccccc1C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000008188533 170323528 /nfs/dbraw/zinc/32/35/28/170323528.db2.gz WRJXTBISOBDXIV-UHFFFAOYSA-N 0 0 293.326 2.475 10 10 CECERN C[C@@H](OCc1ccc(N)cc1)C(=O)NC(C)(C)C ZINC000020391111 171179455 /nfs/dbraw/zinc/17/94/55/171179455.db2.gz CEOAADRQEDXYNE-SNVBAGLBSA-N 0 0 250.342 2.089 10 10 CECERN CC[NH+](CC)[C@@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000037902615 173833204 /nfs/dbraw/zinc/83/32/04/173833204.db2.gz HNRPURFVWQCDSV-OAHLLOKOSA-N 0 0 264.369 2.394 10 10 CECERN CC[C@@H]1CO[C@@H](C)CN1C(=O)CCc1ccc(N)cc1 ZINC000038051714 174063288 /nfs/dbraw/zinc/06/32/88/174063288.db2.gz SQVLFLBKUJXGAU-SWLSCSKDSA-N 0 0 276.380 2.227 10 10 CECERN Nc1ccc(OCCNC(=O)c2ccsc2)cc1 ZINC000038079519 174089085 /nfs/dbraw/zinc/08/90/85/174089085.db2.gz JJQPRAQDNJDVAX-UHFFFAOYSA-N 0 0 262.334 2.139 10 10 CECERN CC[C@@H](C)N(CCOC)C(=O)Cc1ccc(N)cc1 ZINC000042561265 174796541 /nfs/dbraw/zinc/79/65/41/174796541.db2.gz WEXSZSQFBQRNND-GFCCVEGCSA-N 0 0 264.369 2.085 10 10 CECERN Cn1c(I)cc2cc(O)c(O)cc21 ZINC000089203720 279308863 /nfs/dbraw/zinc/30/88/63/279308863.db2.gz JDVDPIUCOPQSRC-UHFFFAOYSA-N 0 0 289.072 2.194 10 10 CECERN Nc1ccc(CC(=O)N2C[C@@H]3CCCC[C@H]3C2)cc1 ZINC000237896225 333382079 /nfs/dbraw/zinc/38/20/79/333382079.db2.gz YPFBFFJJKPQSSJ-KBPBESRZSA-N 0 0 258.365 2.460 10 10 CECERN C[C@H](c1ccccc1O)N(C)C(=O)[C@@H]1CCCCO1 ZINC000050964143 526119405 /nfs/dbraw/zinc/11/94/05/526119405.db2.gz PGJYQHCRFOREHM-RISCZKNCSA-N 0 0 263.337 2.481 10 10 CECERN CCCCOC[C@H](O)CNc1ccccc1OC ZINC000223587903 628865598 /nfs/dbraw/zinc/86/55/98/628865598.db2.gz VXNCLCICKRPBCM-GFCCVEGCSA-N 0 0 253.342 2.285 10 10 CECERN C[C@H]1CC[C@H](C(=O)NCc2ccc(N(C)C)c(F)c2)O1 ZINC000151092911 639198411 /nfs/dbraw/zinc/19/84/11/639198411.db2.gz AFOHGUSHUPYHFT-IINYFYTJSA-N 0 0 280.343 2.075 10 10 CECERN CC1=NN(C)C(=O)C1=C1CC(=O)N(c2ccccc2)N=C1C ZINC000221950136 639341716 /nfs/dbraw/zinc/34/17/16/639341716.db2.gz QJIWANUJNQMYPV-FYWRMAATSA-N 0 0 296.330 2.426 10 10 CECERN C[C@@H]1CC[C@H](C(=O)NCCCSc2nccs2)O1 ZINC000154609500 640934545 /nfs/dbraw/zinc/93/45/45/640934545.db2.gz JXQHNYSAVICFBL-NXEZZACHSA-N 0 0 286.422 2.309 10 10 CECERN CCOc1cccc(CNc2cnns2)c1O ZINC000083384785 178391184 /nfs/dbraw/zinc/39/11/84/178391184.db2.gz CKNBQUCQLVAFFO-UHFFFAOYSA-N 0 0 251.311 2.255 10 10 CECERN [NH3+][C@H](CCO)c1cc(Cl)cc(Br)c1[O-] ZINC000044232959 362150043 /nfs/dbraw/zinc/15/00/43/362150043.db2.gz XYRLYPDQPFUYSM-MRVPVSSYSA-N 0 0 280.549 2.190 10 10 CECERN [NH3+][C@H](CF)c1cc(F)cc(Br)c1[O-] ZINC000307176167 344720853 /nfs/dbraw/zinc/72/08/53/344720853.db2.gz XRWCCNKCEZHXLS-SSDOTTSWSA-N 0 0 252.058 2.263 10 10 CECERN COCOc1cc2c(c(O)c1CC=C(C)C)CNC2=O ZINC000089211063 363948367 /nfs/dbraw/zinc/94/83/67/363948367.db2.gz TWIKSSNSQPEFLO-UHFFFAOYSA-N 0 0 277.320 2.127 10 10 CECERN CCC(CC)[C@@H](O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226609941 370349193 /nfs/dbraw/zinc/34/91/93/370349193.db2.gz SNWXQZGAYFSBPZ-ZDUSSCGKSA-N 0 0 255.333 2.418 10 10 CECERN C[C@@H]1C[C@@H](C[NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000272696214 373618453 /nfs/dbraw/zinc/61/84/53/373618453.db2.gz XTKLQJQGHRYLAW-MNOVXSKESA-N 0 0 253.317 2.436 10 10 CECERN COc1ccc([C@@H]2COc3cc(O)c(O)cc3C2=O)cc1 ZINC000006018406 170168388 /nfs/dbraw/zinc/16/83/88/170168388.db2.gz PZSNGTWDLWGBMP-LBPRGKRZSA-N 0 0 286.283 2.465 10 10 CECERN O=[N+]([O-])c1cccc(NC(=S)NCc2ccccn2)c1 ZINC000007099818 170267320 /nfs/dbraw/zinc/26/73/20/170267320.db2.gz OQYYQYSODWZJMD-UHFFFAOYSA-N 0 0 288.332 2.476 10 10 CECERN Nc1ccc(OCc2noc(-c3ccco3)n2)cc1 ZINC000038055576 174066757 /nfs/dbraw/zinc/06/67/57/174066757.db2.gz PFYABLRSESADCG-UHFFFAOYSA-N 0 0 257.249 2.491 10 10 CECERN COc1ccc(-n2c(C)cc(C(=O)CO)c2C)cc1 ZINC000040449549 174265355 /nfs/dbraw/zinc/26/53/55/174265355.db2.gz IASWRHADHSGPQR-UHFFFAOYSA-N 0 0 259.305 2.278 10 10 CECERN CN(CC1CCC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000061455845 175647092 /nfs/dbraw/zinc/64/70/92/175647092.db2.gz SLNIKUFXUPMLOB-UHFFFAOYSA-N 0 0 259.353 2.390 10 10 CECERN Cc1noc(CC[NH2+]Cc2cccc(Cl)c2[O-])n1 ZINC000224800484 329244785 /nfs/dbraw/zinc/24/47/85/329244785.db2.gz VMKFZVUMOZWVEX-UHFFFAOYSA-N 0 0 267.716 2.069 10 10 CECERN CC(C)CCO[C@H]1CCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000236763406 519673125 /nfs/dbraw/zinc/67/31/25/519673125.db2.gz ZTTYJIDHNNSNDC-INIZCTEOSA-N 0 0 290.407 2.475 10 10 CECERN C[C@H]1CN(c2cc3c(cc2N)NC(=O)CC3)CC(C)(C)O1 ZINC000045687388 524666445 /nfs/dbraw/zinc/66/64/45/524666445.db2.gz FFTUCSGBWRGBQE-JTQLQIEISA-N 0 0 289.379 2.157 10 10 CECERN CN(C[C@@H](O)COC(C)(C)C)c1ccc2c(c1)OCO2 ZINC000121387244 636915114 /nfs/dbraw/zinc/91/51/14/636915114.db2.gz PYKRSLNMRKZGLW-GFCCVEGCSA-N 0 0 281.352 2.028 10 10 CECERN COC[C@H](C)C(=O)NCCCSc1nccs1 ZINC000114375615 644694832 /nfs/dbraw/zinc/69/48/32/644694832.db2.gz VRIMXVBUYMUDIZ-VIFPVBQESA-N 0 0 274.411 2.024 10 10 CECERN COc1cc(O)c(O)cc1-c1cc(O)c(O)cc1OC ZINC000025503552 343386567 /nfs/dbraw/zinc/38/65/67/343386567.db2.gz LNYBDVXDTMWEDV-UHFFFAOYSA-N 0 0 278.260 2.193 10 10 CECERN CC(=O)NC1=NC(=O)C(=CNc2ccccc2C)S1 ZINC000618255146 348907810 /nfs/dbraw/zinc/90/78/10/348907810.db2.gz PFDVBIUYNWNNDQ-XFFZJAGNSA-N 0 0 275.333 2.014 10 10 CECERN Cc1cc(O)c(C[N@@H+]2CCC[C@H](n3cncn3)C2)cc1C ZINC000119500194 394768734 /nfs/dbraw/zinc/76/87/34/394768734.db2.gz GGDMKAWDURCATL-HNNXBMFYSA-N 0 0 286.379 2.438 10 10 CECERN CCn1c(C)nnc1CN(C)c1ccc(OC)cc1OC ZINC000131604529 394915062 /nfs/dbraw/zinc/91/50/62/394915062.db2.gz SZJQNVJFTBUSAY-UHFFFAOYSA-N 0 0 290.367 2.260 10 10 CECERN COc1ccc2nc(/N=N/NC(N)=S)sc2c1 ZINC000027586936 171523717 /nfs/dbraw/zinc/52/37/17/171523717.db2.gz LMJQACOKCOBMJD-UHFFFAOYSA-N 0 0 267.339 2.137 10 10 CECERN CCOC(=O)c1nc(COc2ccc(N)cc2)cs1 ZINC000038055637 174067004 /nfs/dbraw/zinc/06/70/04/174067004.db2.gz WTZQAFASDRGJFG-UHFFFAOYSA-N 0 0 278.333 2.481 10 10 CECERN CC[C@H](C)[C@H](C)NC(=O)COc1ccc(N)cc1 ZINC000042551078 174790407 /nfs/dbraw/zinc/79/04/07/174790407.db2.gz RUEGGNCVQULUSO-QWRGUYRKSA-N 0 0 250.342 2.198 10 10 CECERN CC[C@@H](NS(=O)(=O)Cc1ccc(N)cc1)C(C)C ZINC000042585381 174807863 /nfs/dbraw/zinc/80/78/63/174807863.db2.gz KRLXGVMFVMHNMZ-CYBMUJFWSA-N 0 0 270.398 2.123 10 10 CECERN Nc1ccc(Cc2nc(-c3cccc(N)c3)n[nH]2)cc1 ZINC000072236631 176345647 /nfs/dbraw/zinc/34/56/47/176345647.db2.gz PLVCABHDAJXCKU-UHFFFAOYSA-N 0 0 265.320 2.227 10 10 CECERN CC(=O)c1cc(F)cc(CN2C[C@@H](C)O[C@H](C)C2)c1O ZINC000037322602 260089382 /nfs/dbraw/zinc/08/93/82/260089382.db2.gz BGPVGPVXGAOJNE-NXEZZACHSA-N 0 0 281.327 2.343 10 10 CECERN C[C@@H](N[C@@H]1CCCn2ncnc21)c1cc(F)ccc1O ZINC000185663543 262064515 /nfs/dbraw/zinc/06/45/15/262064515.db2.gz WXKBTIPVMGUCBU-BXKDBHETSA-N 0 0 276.315 2.309 10 10 CECERN CN(C)C(=O)c1ccc(NCCc2ccc(N)cc2)nc1 ZINC000095013033 262487733 /nfs/dbraw/zinc/48/77/33/262487733.db2.gz ABPPEGKJEJRYNV-UHFFFAOYSA-N 0 0 284.363 2.020 10 10 CECERN CC(=O)c1cc(F)cc(CN2[C@@H](C)COC[C@@H]2C)c1O ZINC000079443711 277106000 /nfs/dbraw/zinc/10/60/00/277106000.db2.gz FXYZEINEVOYYTR-UWVGGRQHSA-N 0 0 281.327 2.343 10 10 CECERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H]1COc2ccccc21 ZINC000180722497 329222541 /nfs/dbraw/zinc/22/25/41/329222541.db2.gz PZNRBHWOFNJUHK-STMXVASLSA-N 0 0 297.310 2.361 10 10 CECERN C[C@H]1C[C@H]1C(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628796 524952385 /nfs/dbraw/zinc/95/23/85/524952385.db2.gz TVOAUYQLVGMTBV-JOYOIKCWSA-N 0 0 256.309 2.049 10 10 CECERN COc1ccc(O)c(CNC(=O)N[C@H](C)C(C)C)c1 ZINC000114582457 644710677 /nfs/dbraw/zinc/71/06/77/644710677.db2.gz OLAJYYKNGVCZSG-SNVBAGLBSA-N 0 0 266.341 2.245 10 10 CECERN COc1ccc(O)c(CNC(=O)N[C@@H](C)C(C)C)c1 ZINC000114582459 644710885 /nfs/dbraw/zinc/71/08/85/644710885.db2.gz OLAJYYKNGVCZSG-JTQLQIEISA-N 0 0 266.341 2.245 10 10 CECERN CCOc1cccc(CN2CCn3ccnc3C2)c1O ZINC000211385339 651593926 /nfs/dbraw/zinc/59/39/26/651593926.db2.gz KQEMMVQLIDZYOD-UHFFFAOYSA-N 0 0 273.336 2.003 10 10 CECERN COc1cc(N2C(=O)c3ccccc3C2=O)ccc1N ZINC000041157219 362023069 /nfs/dbraw/zinc/02/30/69/362023069.db2.gz ANUPAJROBBNUTJ-UHFFFAOYSA-N 0 0 268.272 2.078 10 10 CECERN O=C1c2ccccc2C(=O)c2c3c(c(CO)cc21)CCC3 ZINC000034460746 343420158 /nfs/dbraw/zinc/42/01/58/343420158.db2.gz JNIJUBTWEYPXDP-UHFFFAOYSA-N 0 0 278.307 2.443 10 10 CECERN Cc1cccc(C(=O)C(=O)c2ccc3nsnc3c2)n1 ZINC000144855863 344408239 /nfs/dbraw/zinc/40/82/39/344408239.db2.gz GDKSIHGTNYPHDN-UHFFFAOYSA-N 0 0 283.312 2.460 10 10 CECERN CCCc1ccc(N=Nc2c(N)nc(N)nc2N)cc1 ZINC000584623168 344968079 /nfs/dbraw/zinc/96/80/79/344968079.db2.gz HLGLNQUZINLSLC-FMQUCBEESA-N 0 0 271.328 2.252 10 10 CECERN NC(=O)c1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616681243 348559100 /nfs/dbraw/zinc/55/91/00/348559100.db2.gz UEOTYMBQYMACQA-CQSZACIVSA-N 0 0 253.305 2.364 10 10 CECERN Nc1ccc(Cn2cc(I)cn2)cc1 ZINC000070677281 363101968 /nfs/dbraw/zinc/10/19/68/363101968.db2.gz JIIYATDPZBGLDX-UHFFFAOYSA-N 0 0 299.115 2.118 10 10 CECERN C[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccccc1O ZINC000189364538 369504948 /nfs/dbraw/zinc/50/49/48/369504948.db2.gz DLPGQXLHNNGUAO-YPMHNXCESA-N 0 0 263.337 2.166 10 10 CECERN C[C@@H]1OCCC[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000191140523 369683521 /nfs/dbraw/zinc/68/35/21/369683521.db2.gz YPUUPMYWEODJDG-SWLSCSKDSA-N 0 0 276.380 2.184 10 10 CECERN C[C@H]1OCCC[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000191140538 369684045 /nfs/dbraw/zinc/68/40/45/369684045.db2.gz YPUUPMYWEODJDG-DOMZBBRYSA-N 0 0 276.380 2.184 10 10 CECERN O=c1c(O)ccc2cc3n(cc1-2)CCc1cc(O)c(O)cc1-3 ZINC000004654676 285391040 /nfs/dbraw/zinc/39/10/40/285391040.db2.gz DAHMYCXNJSCLGA-UHFFFAOYSA-O 0 0 296.302 2.173 10 10 in-vitro CECERN [O-]c1c(F)cccc1C[NH2+]CCCOCC1CC1 ZINC000158680674 395051263 /nfs/dbraw/zinc/05/12/63/395051263.db2.gz LDHPBPCFMAJFDW-UHFFFAOYSA-N 0 0 253.317 2.438 10 10 CECERN Cc1noc(CNCc2ccc(N3CCCC3)cc2)n1 ZINC000038034092 174032068 /nfs/dbraw/zinc/03/20/68/174032068.db2.gz VLROQUNJRRRNCM-UHFFFAOYSA-N 0 0 272.352 2.268 10 10 CECERN COC(=O)[C@@](C)(NCC1CC1)c1ccc(N(C)C)cc1 ZINC000037967582 260122250 /nfs/dbraw/zinc/12/22/50/260122250.db2.gz WAIIMFCVNNIJGO-INIZCTEOSA-N 0 0 276.380 2.140 10 10 CECERN COC(=O)[C@](C)(NCC1CC1)c1ccc(N(C)C)cc1 ZINC000037967581 260122384 /nfs/dbraw/zinc/12/23/84/260122384.db2.gz WAIIMFCVNNIJGO-MRXNPFEDSA-N 0 0 276.380 2.140 10 10 CECERN O=S(=O)(CCCC(F)(F)F)NCc1ccccc1O ZINC000165864417 331306404 /nfs/dbraw/zinc/30/64/04/331306404.db2.gz ZYVQSDGGDZLXII-UHFFFAOYSA-N 0 0 297.298 2.154 10 10 CECERN COC(=O)CCC[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000062747626 523032052 /nfs/dbraw/zinc/03/20/52/523032052.db2.gz JFWUYXDCLDBSAA-VIFPVBQESA-N 0 0 255.289 2.135 10 10 CECERN Cc1cc(SCCOc2ccc(N)cc2)n(C)n1 ZINC000052308578 525435772 /nfs/dbraw/zinc/43/57/72/525435772.db2.gz ZTTWSLWMIMKNGA-UHFFFAOYSA-N 0 0 263.366 2.482 10 10 CECERN Cc1nc(CN(C)C(=O)Cc2ccc(N)cc2)cs1 ZINC000044594949 526833038 /nfs/dbraw/zinc/83/30/38/526833038.db2.gz JQAKPJNXBIFXDZ-UHFFFAOYSA-N 0 0 275.377 2.235 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+][C@@H]1CCC[C@H](O)C1 ZINC000127875044 651328369 /nfs/dbraw/zinc/32/83/69/651328369.db2.gz HOLXHBFDZHNINE-MNOVXSKESA-N 0 0 255.745 2.439 10 10 CECERN CC(C)(C)OC(=O)NCCc1ccc(O)c(O)c1 ZINC000039374781 361988936 /nfs/dbraw/zinc/98/89/36/361988936.db2.gz MBDFUYZNHQSWRD-UHFFFAOYSA-N 0 0 253.298 2.165 10 10 CECERN CCCOc1cc(N2CCCOCC2)ccc1N ZINC000104245171 185942330 /nfs/dbraw/zinc/94/23/30/185942330.db2.gz AZKXHQKGLVDNBT-UHFFFAOYSA-N 0 0 250.342 2.284 10 10 CECERN O=C1NC(=S)NC(=O)C1=Cc1cccc(OC(F)F)c1 ZINC000027027487 361649066 /nfs/dbraw/zinc/64/90/66/361649066.db2.gz PBSABKDZELOSMQ-UHFFFAOYSA-N 0 0 298.270 2.043 10 10 CECERN CC[C@@H]1SC(=S)N(CC(=O)Nc2ccccc2)C1=O ZINC000011635542 170430005 /nfs/dbraw/zinc/43/00/05/170430005.db2.gz YODKHJWDDOXADQ-JTQLQIEISA-N 0 0 294.401 2.264 10 10 CECERN C[C@H](c1ccccc1O)N(C)C(=O)[C@H]1CCCCO1 ZINC000050964146 526118710 /nfs/dbraw/zinc/11/87/10/526118710.db2.gz PGJYQHCRFOREHM-BXUZGUMPSA-N 0 0 263.337 2.481 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCOCC(F)(F)F ZINC000158770246 625034636 /nfs/dbraw/zinc/03/46/36/625034636.db2.gz QZUCRNMSGZKGGF-UHFFFAOYSA-N 0 0 267.222 2.200 10 10 CECERN C[C@H]([NH2+][C@H]1CCC[C@@H](O)C1)c1ccc(F)cc1[O-] ZINC000219064638 628806297 /nfs/dbraw/zinc/80/62/97/628806297.db2.gz FZHJDBANSNAERE-ZMLRMANQSA-N 0 0 253.317 2.485 10 10 CECERN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000032121917 343411127 /nfs/dbraw/zinc/41/11/27/343411127.db2.gz KEZAAKFYQNRKRS-CYBMUJFWSA-N 0 0 275.396 2.354 10 10 CECERN COCCN1C(=O)[C@H](c2ccccc2)SC1=S ZINC000584630472 344969226 /nfs/dbraw/zinc/96/92/26/344969226.db2.gz FDNMYAYYFNKRQU-JTQLQIEISA-N 0 0 267.375 2.234 10 10 CECERN COC(=O)c1cc(OC(F)(F)F)ccc1N(C)C ZINC000575397129 366278787 /nfs/dbraw/zinc/27/87/87/366278787.db2.gz VLEAAPQEXDAQPT-UHFFFAOYSA-N 0 0 263.215 2.438 10 10 CECERN [O-]c1c(Cl)cccc1C[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000180067114 368366939 /nfs/dbraw/zinc/36/69/39/368366939.db2.gz JRPWTFSYDNIDGD-GFCCVEGCSA-N 0 0 292.770 2.474 10 10 CECERN [NH3+][C@@H](CF)c1ccc(F)c(Br)c1[O-] ZINC000306794019 394517763 /nfs/dbraw/zinc/51/77/63/394517763.db2.gz HFUMEYPNSHKNKN-LURJTMIESA-N 0 0 252.058 2.263 10 10 CECERN C[N@H+](Cc1ccccc1O)[C@H]1CCCN(c2cccnn2)C1 ZINC000179571382 395196979 /nfs/dbraw/zinc/19/69/79/395196979.db2.gz HVDIIGPVKQZPHP-HNNXBMFYSA-N 0 0 298.390 2.283 10 10 CECERN O=C1c2cc(O)c(O)cc2OC[C@H]1c1ccc(O)cc1 ZINC000006093219 170175574 /nfs/dbraw/zinc/17/55/74/170175574.db2.gz ZAIJTQZQMCNJHG-NSHDSACASA-N 0 0 272.256 2.162 10 10 endogenous,in-man CECERN Cc1ccc2nc(/N=N/NC(N)=S)sc2c1 ZINC000027586803 171523836 /nfs/dbraw/zinc/52/38/36/171523836.db2.gz CNZHVSHJVCMFDZ-UHFFFAOYSA-N 0 0 251.340 2.437 10 10 CECERN CN(CC(=O)Nc1ccc(N)cc1)Cc1cccs1 ZINC000035716709 172370007 /nfs/dbraw/zinc/37/00/07/172370007.db2.gz WNZGFGRIJUEZDA-UHFFFAOYSA-N 0 0 275.377 2.401 10 10 CECERN Nc1ccc(OCC(=O)Nc2cccnc2Cl)cc1 ZINC000038055420 174067123 /nfs/dbraw/zinc/06/71/23/174067123.db2.gz SWRPZKJEJWSVBG-UHFFFAOYSA-N 0 0 277.711 2.335 10 10 CECERN CC(C)(C)CC(=O)NCCOc1ccc(N)cc1 ZINC000038079535 174089090 /nfs/dbraw/zinc/08/90/90/174089090.db2.gz SWAOYAGNAHZBQE-UHFFFAOYSA-N 0 0 250.342 2.200 10 10 CECERN N=C1NC(=S)NC(=O)C1=CC=Cc1ccccc1 ZINC000040176435 174201315 /nfs/dbraw/zinc/20/13/15/174201315.db2.gz OOUDNHIRGSXCJE-DAAQNPAKSA-N 0 0 257.318 2.019 10 10 CECERN C[C@H]1CC[C@@H](C(=O)NCc2ccc(N(C)C)c(F)c2)O1 ZINC000151093004 639198168 /nfs/dbraw/zinc/19/81/68/639198168.db2.gz AFOHGUSHUPYHFT-HZMBPMFUSA-N 0 0 280.343 2.075 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc(N(C)C)c(F)c2)O1 ZINC000151092956 639198385 /nfs/dbraw/zinc/19/83/85/639198385.db2.gz AFOHGUSHUPYHFT-YGRLFVJLSA-N 0 0 280.343 2.075 10 10 CECERN O=S(=O)(Nc1ccc(O)cc1F)N1CCCCCC1 ZINC000085203934 642381599 /nfs/dbraw/zinc/38/15/99/642381599.db2.gz SUJLTVFIMOEVIH-UHFFFAOYSA-N 0 0 288.344 2.064 10 10 CECERN CC[C@H](NCc1ccc(OC)c(C)c1)C(=O)OC ZINC000083384974 178391697 /nfs/dbraw/zinc/39/16/97/178391697.db2.gz VTBPDYGWFSFRLB-LBPRGKRZSA-N 0 0 251.326 2.045 10 10 CECERN CCOC(=O)N1CCC(Nc2ccc(N)cc2)CC1 ZINC000034939635 343421476 /nfs/dbraw/zinc/42/14/76/343421476.db2.gz ITYFVFIVVNRBDL-UHFFFAOYSA-N 0 0 263.341 2.302 10 10 CECERN O=C1CCCC[C@H]1OCCc1ccc(O)c(O)c1 ZINC000222923920 344541231 /nfs/dbraw/zinc/54/12/31/344541231.db2.gz MVDONOSMFUGMBY-CQSZACIVSA-N 0 0 250.294 2.169 10 10 CECERN O=C([O-])[C@H]([NH2+]Cc1cccc(O)c1O)c1ccccc1 ZINC000050510232 362422323 /nfs/dbraw/zinc/42/23/23/362422323.db2.gz WWZCMUUIEPMTIK-CYBMUJFWSA-N 0 0 273.288 2.013 10 10 CECERN C[C@@H](Sc1ccncn1)C(=O)Nc1ccc(N)cc1 ZINC000104236555 185938996 /nfs/dbraw/zinc/93/89/96/185938996.db2.gz YBEZTOFWPGJRMK-SECBINFHSA-N 0 0 274.349 2.178 10 10 CECERN CCCOc1cc(N(C)CC2CC(O)C2)ccc1N ZINC000091450886 180159257 /nfs/dbraw/zinc/15/92/57/180159257.db2.gz LPHPPQRGXAFMIQ-UHFFFAOYSA-N 0 0 264.369 2.265 10 10 CECERN CCCCN(CC(N)=O)c1ccc(N)c(OCCC)c1 ZINC000111053826 186348196 /nfs/dbraw/zinc/34/81/96/186348196.db2.gz LGUICTOJUCVYOF-UHFFFAOYSA-N 0 0 279.384 2.149 10 10 CECERN C[NH+](C)[C@H]1CCN(Cc2cccc(Cl)c2[O-])C1 ZINC000160235042 366985519 /nfs/dbraw/zinc/98/55/19/366985519.db2.gz HNLMEGUNWJXDKV-NSHDSACASA-N 0 0 254.761 2.182 10 10 CECERN C[C@H]1OCCC[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000191140506 369684116 /nfs/dbraw/zinc/68/41/16/369684116.db2.gz YPUUPMYWEODJDG-IUODEOHRSA-N 0 0 276.380 2.184 10 10 CECERN Cc1cc(C)cc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000010121471 170397967 /nfs/dbraw/zinc/39/79/67/170397967.db2.gz QOAXFIVVFLJACY-UHFFFAOYSA-N 0 0 275.304 2.435 10 10 CECERN O=S(=O)(Cc1ccccc1)Nc1ccc(O)cc1 ZINC000020212950 171075591 /nfs/dbraw/zinc/07/55/91/171075591.db2.gz XETWVMJXVFISND-UHFFFAOYSA-N 0 0 263.318 2.334 10 10 CECERN CCC(C)(C)NC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020387832 171177299 /nfs/dbraw/zinc/17/72/99/171177299.db2.gz KGEMROYBCFRUNY-SNVBAGLBSA-N 0 0 250.342 2.341 10 10 CECERN Nc1ccc(OCCS(=O)(=O)c2ccccc2)cc1 ZINC000035309359 172121999 /nfs/dbraw/zinc/12/19/99/172121999.db2.gz CHGIMUOMTGBTJF-UHFFFAOYSA-N 0 0 277.345 2.122 10 10 CECERN Nc1ccc(N2C(=O)CCCCC2=O)c(Cl)c1 ZINC000035323182 172125522 /nfs/dbraw/zinc/12/55/22/172125522.db2.gz GYSMSGIKAGHZPH-UHFFFAOYSA-N 0 0 252.701 2.356 10 10 CECERN CS(=O)(=O)c1ccc(CNc2ccc(N)cc2)cc1 ZINC000045173518 175322211 /nfs/dbraw/zinc/32/22/11/175322211.db2.gz UINBCNDKVJILIT-UHFFFAOYSA-N 0 0 276.361 2.284 10 10 CECERN COCC1CCN(c2cc3c(cc2N)NC(=O)CC3)CC1 ZINC000070080631 522938717 /nfs/dbraw/zinc/93/87/17/522938717.db2.gz VNVSFGBQMACEEZ-UHFFFAOYSA-N 0 0 289.379 2.016 10 10 CECERN CO[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]3C[N@@H+]2Cc1cccc(F)c1[O-] ZINC000289873375 524023437 /nfs/dbraw/zinc/02/34/37/524023437.db2.gz VVYZMMNSICNPTK-PFSWANKYSA-N 0 0 277.339 2.387 10 10 CECERN C[C@H]1CCCN(C(=O)COc2ccc(N)cc2)[C@H]1C ZINC000050563247 526264957 /nfs/dbraw/zinc/26/49/57/526264957.db2.gz VKMVXNMMFPFCQT-RYUDHWBXSA-N 0 0 262.353 2.295 10 10 CECERN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@H]1[NH3+] ZINC000235344891 625331896 /nfs/dbraw/zinc/33/18/96/625331896.db2.gz VFWXGNAVIWRUAS-HQJQHLMTSA-N 0 0 275.179 2.478 10 10 CECERN O=C1NCCC[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000050394427 623407118 /nfs/dbraw/zinc/40/71/18/623407118.db2.gz LZOJVOJGDNYVEQ-SNVBAGLBSA-N 0 0 289.162 2.067 10 10 CECERN Nc1nnc(Sc2ncc(Cl)s2)s1 ZINC000060216969 343655346 /nfs/dbraw/zinc/65/53/46/343655346.db2.gz OOWFLPFUGGNQNI-UHFFFAOYSA-N 0 0 250.761 2.381 10 10 CECERN NC(=O)c1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616690859 348562246 /nfs/dbraw/zinc/56/22/46/348562246.db2.gz UEOTYMBQYMACQA-AWEZNQCLSA-N 0 0 253.305 2.364 10 10 CECERN CC(=O)NC1=NC(=O)C(=CNc2ccc(C)cc2)S1 ZINC000618254930 348907915 /nfs/dbraw/zinc/90/79/15/348907915.db2.gz KDUSDSMBKYKERI-XFFZJAGNSA-N 0 0 275.333 2.014 10 10 CECERN [NH3+][C@@H](CCF)c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000575439716 366287772 /nfs/dbraw/zinc/28/77/72/366287772.db2.gz UZZALJKJALVISE-ZETCQYMHSA-N 0 0 293.092 2.422 10 10 CECERN CCOC[C@@H]1CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000272458745 373494235 /nfs/dbraw/zinc/49/42/35/373494235.db2.gz QMJCQTLMPDSJIN-LLVKDONJSA-N 0 0 253.317 2.390 10 10 CECERN CCC(CC)NC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020387871 171177527 /nfs/dbraw/zinc/17/75/27/171177527.db2.gz KORHQECSTRFOLC-SNVBAGLBSA-N 0 0 250.342 2.341 10 10 CECERN N#[N+][N-]S(=O)(=O)c1cccc(Br)c1 ZINC000034669699 171856594 /nfs/dbraw/zinc/85/65/94/171856594.db2.gz RJNQYVXYKYTURK-UHFFFAOYSA-N 0 0 262.088 2.448 10 10 CECERN CN(C)c1ccc([C@@](C)(C(=O)[O-])[NH+]2CCCC2)cc1 ZINC000037902613 173833550 /nfs/dbraw/zinc/83/35/50/173833550.db2.gz YKZMRFZHGOMGKF-HNNXBMFYSA-N 0 0 262.353 2.148 10 10 CECERN CCC[C@H]([NH2+]Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000075423471 176704566 /nfs/dbraw/zinc/70/45/66/176704566.db2.gz KOGAAWMDQDRGAT-ZDUSSCGKSA-N 0 0 250.342 2.096 10 10 CECERN Cc1cnn(CC[NH2+]Cc2cccc(Cl)c2[O-])c1 ZINC000224792364 329246375 /nfs/dbraw/zinc/24/63/75/329246375.db2.gz TYTUHWOZQKEEQP-UHFFFAOYSA-N 0 0 265.744 2.340 10 10 CECERN CC(C)(C)C[C@H](O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226609368 329262435 /nfs/dbraw/zinc/26/24/35/329262435.db2.gz FZRBIQDZKMIUHX-NSHDSACASA-N 0 0 255.333 2.418 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@@H](CO)Cc1ccccc1 ZINC000165041622 331305754 /nfs/dbraw/zinc/30/57/54/331305754.db2.gz KHCRLJPNDYYFKN-CQSZACIVSA-N 0 0 275.323 2.225 10 10 CECERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@@H]1CCCCO1 ZINC000050964141 526107421 /nfs/dbraw/zinc/10/74/21/526107421.db2.gz PGJYQHCRFOREHM-FZMZJTMJSA-N 0 0 263.337 2.481 10 10 CECERN Cc1nc(CNC(=O)Nc2ccc(N)cc2)cs1 ZINC000049539217 526881505 /nfs/dbraw/zinc/88/15/05/526881505.db2.gz GAYVTYQEVUZORF-UHFFFAOYSA-N 0 0 262.338 2.355 10 10 CECERN Cc1cnc([C@@H](C)NCc2cc3c(cc2O)OCO3)o1 ZINC000231530227 639862475 /nfs/dbraw/zinc/86/24/75/639862475.db2.gz IENKFFBIAQQYPT-SECBINFHSA-N 0 0 276.292 2.268 10 10 CECERN COc1ccc(N(C)Cc2nnnn2C(C)C)cc1F ZINC000121751708 647941335 /nfs/dbraw/zinc/94/13/35/647941335.db2.gz OJCJQZVJPYCZPM-UHFFFAOYSA-N 0 0 279.319 2.038 10 10 CECERN CN1C(=O)C(=CNc2ccccc2O)SC1=S ZINC000618254486 348908125 /nfs/dbraw/zinc/90/81/25/348908125.db2.gz CXHCBTMNRQREAA-TWGQIWQCSA-N 0 0 266.347 2.136 10 10 CECERN CCN(Cc1ccc(N)cc1)S(=O)(=O)CCC(C)C ZINC000104450223 186006468 /nfs/dbraw/zinc/00/64/68/186006468.db2.gz URDXYTXARNQULC-UHFFFAOYSA-N 0 0 284.425 2.467 10 10 CECERN C[C@@H]1CC[C@H](C(=O)N2CCOc3cc(N(C)C)ccc32)O1 ZINC000158239781 366853975 /nfs/dbraw/zinc/85/39/75/366853975.db2.gz YZFKYMQCXYWOLH-BXUZGUMPSA-N 0 0 290.363 2.046 10 10 CECERN C[C@H]([NH2+][C@H]1CCCC[C@H]1O)c1ccc(F)cc1[O-] ZINC000246214827 370929409 /nfs/dbraw/zinc/92/94/09/370929409.db2.gz PAKIPIQDDAGNOZ-TVYUQYBPSA-N 0 0 253.317 2.485 10 10 CECERN [O-]c1ccc(Cl)c(F)c1CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000248894655 371265326 /nfs/dbraw/zinc/26/53/26/371265326.db2.gz SZEJXAKFHJJAJH-JTQLQIEISA-N 0 0 284.762 2.465 10 10 CECERN CC(C)C(=O)N1CCc2cc(N3CCOCC3)ccc21 ZINC000041121896 134877364 /nfs/dbraw/zinc/87/73/64/134877364.db2.gz NRESQEMLPVGFOZ-UHFFFAOYSA-N 0 0 274.364 2.068 10 10 CECERN CCc1nnc(CN(C)c2ccc(OC)c(F)c2)n1C ZINC000177065845 395144758 /nfs/dbraw/zinc/14/47/58/395144758.db2.gz QSJFLSROSCCZHQ-UHFFFAOYSA-N 0 0 278.331 2.162 10 10 CECERN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1cccs1 ZINC000008188524 170323648 /nfs/dbraw/zinc/32/36/48/170323648.db2.gz KOPXRCWEIGUWMW-UHFFFAOYSA-N 0 0 285.328 2.228 10 10 CECERN NC(=O)c1ccc(F)c(COCc2ccc(N)cc2)c1 ZINC000019967347 170948862 /nfs/dbraw/zinc/94/88/62/170948862.db2.gz ULSJAYZXRLVMQB-UHFFFAOYSA-N 0 0 274.295 2.224 10 10 CECERN CCCN(CCC)S(=O)(=O)Cc1ccc(N)cc1 ZINC000021012267 171287742 /nfs/dbraw/zinc/28/77/42/171287742.db2.gz BXHPGGDLLCMZLH-UHFFFAOYSA-N 0 0 270.398 2.221 10 10 CECERN CC[C@H](C)N(CC)S(=O)(=O)Cc1ccc(N)cc1 ZINC000037112360 172964736 /nfs/dbraw/zinc/96/47/36/172964736.db2.gz MPXVDSAMVJGOGM-NSHDSACASA-N 0 0 270.398 2.219 10 10 CECERN CN(C)c1cc2c(cc1I)OCO2 ZINC000071257335 176096025 /nfs/dbraw/zinc/09/60/25/176096025.db2.gz CPVFDXPSIYCDDB-UHFFFAOYSA-N 0 0 291.088 2.086 10 10 CECERN C[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCS1 ZINC000181042268 261882769 /nfs/dbraw/zinc/88/27/69/261882769.db2.gz XSQCMWFMGIAGPV-GFAPAMAISA-N 0 0 279.361 2.075 10 10 CECERN CCCC[C@@H](C)NS(=O)(=O)Cc1ccc(N)cc1 ZINC000050886749 521007659 /nfs/dbraw/zinc/00/76/59/521007659.db2.gz JMRDUJBZWCPRAE-LLVKDONJSA-N 0 0 270.398 2.267 10 10 CECERN Cc1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O ZINC000013334394 560214527 /nfs/dbraw/zinc/21/45/27/560214527.db2.gz IYNJGYCVIYBFBS-UHFFFAOYSA-N 0 0 254.241 2.182 10 10 biogenic,in-vitro CECERN Nc1nc(N)c(N=Nc2cccc3c2CCCC3)c(N)n1 ZINC000584623544 344968056 /nfs/dbraw/zinc/96/80/56/344968056.db2.gz ZJKWJPWLWFUJIW-QZQOTICOSA-N 0 0 283.339 2.178 10 10 CECERN C[C@@H]1C[C@H]1CN(C)c1cc2c(cc1N)NC(=O)CC2 ZINC000104409412 185991055 /nfs/dbraw/zinc/99/10/55/185991055.db2.gz MHJCGQOAVNIQSE-KOLCDFICSA-N 0 0 259.353 2.246 10 10 CECERN CCCOc1cc(N(C)C[C@H](C)O)ccc1[N+](=O)[O-] ZINC000111053247 186348424 /nfs/dbraw/zinc/34/84/24/186348424.db2.gz WZFRYKWGBRYIAQ-JTQLQIEISA-N 0 0 268.313 2.201 10 10 CECERN C[C@@H]1CN(c2cc3c(cc2N)NC(=O)CC3)C[C@@H](C)S1 ZINC000070382907 134946512 /nfs/dbraw/zinc/94/65/12/134946512.db2.gz GYLICDCRQDCZRT-NXEZZACHSA-N 0 0 291.420 2.484 10 10 CECERN C[C@H]1CN(c2cc3c(cc2N)NC(=O)CC3)C[C@H](C)S1 ZINC000070382906 134946584 /nfs/dbraw/zinc/94/65/84/134946584.db2.gz GYLICDCRQDCZRT-UWVGGRQHSA-N 0 0 291.420 2.484 10 10 CECERN COC[C@@H](C)C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000174511966 395125081 /nfs/dbraw/zinc/12/50/81/395125081.db2.gz NBFNQOCTDKYWOH-LLVKDONJSA-N 0 0 277.364 2.170 10 10 CECERN O=C([O-])[C@@H]1CS[C@H](c2ccc(N3CCCC3)cc2)N1 ZINC000005813736 170142372 /nfs/dbraw/zinc/14/23/72/170142372.db2.gz WFTXNEJVGXENIQ-QWHCGFSZSA-N 0 0 278.377 2.075 10 10 CECERN CC(C)CCNC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020387896 171177775 /nfs/dbraw/zinc/17/77/75/171177775.db2.gz CPBXTONVICCZDO-NSHDSACASA-N 0 0 250.342 2.198 10 10 CECERN Cc1ccc(S(=O)(=O)N(C)Cc2ccc(N)cc2)cc1 ZINC000035360318 172151446 /nfs/dbraw/zinc/15/14/46/172151446.db2.gz UBUUFWMIYYCCAI-UHFFFAOYSA-N 0 0 290.388 2.398 10 10 CECERN COc1ccc(CC(=O)c2cc(O)c(O)cc2O)cc1 ZINC000039269439 174167826 /nfs/dbraw/zinc/16/78/26/174167826.db2.gz BXBXPFNIQZAPBM-UHFFFAOYSA-N 0 0 274.272 2.237 10 10 CECERN CCc1nnc(NCc2cc(OC)ccc2O)nc1CC ZINC000302759895 328832898 /nfs/dbraw/zinc/83/28/98/328832898.db2.gz WWTKDUZFIBZPKU-UHFFFAOYSA-N 0 0 288.351 2.323 10 10 CECERN CCCCOC[C@H](O)CN(C)c1ccc2c(c1)OCO2 ZINC000195201512 520804198 /nfs/dbraw/zinc/80/41/98/520804198.db2.gz ONEHOXUMXJVXTL-CYBMUJFWSA-N 0 0 281.352 2.029 10 10 CECERN CCCC[C@H](C)NS(=O)(=O)Cc1ccc(N)cc1 ZINC000050886750 521148136 /nfs/dbraw/zinc/14/81/36/521148136.db2.gz JMRDUJBZWCPRAE-NSHDSACASA-N 0 0 270.398 2.267 10 10 CECERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000126590362 525324975 /nfs/dbraw/zinc/32/49/75/525324975.db2.gz ZKXZWRYBVAUBND-DOMZBBRYSA-N 0 0 271.364 2.270 10 10 CECERN C[C@H]([NH2+]CCN(C)C1CC1)c1ccc(F)cc1[O-] ZINC000062748534 525347385 /nfs/dbraw/zinc/34/73/85/525347385.db2.gz FDJWFUCPPGJCLI-JTQLQIEISA-N 0 0 252.333 2.276 10 10 CECERN O=C(C1CC1)N1CCC([NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000165016477 639411669 /nfs/dbraw/zinc/41/16/69/639411669.db2.gz QNRIDVCBHWNTEJ-UHFFFAOYSA-N 0 0 292.354 2.022 10 10 CECERN Nc1ccc(-n2cc(I)cn2)cc1 ZINC000034925568 361796815 /nfs/dbraw/zinc/79/68/15/361796815.db2.gz NEOZEBDRFFJUFU-UHFFFAOYSA-N 0 0 285.088 2.059 10 10 CECERN COC(=O)c1cccc(NCc2cc(O)ccc2O)c1 ZINC000013732202 361439458 /nfs/dbraw/zinc/43/94/58/361439458.db2.gz HTWAXGHCHPIQLQ-UHFFFAOYSA-N 0 0 273.288 2.497 10 10 CECERN C[C@H]1CN(Cc2cccc(Cl)c2[O-])C[C@@H]1[NH+](C)C ZINC000160191309 395059965 /nfs/dbraw/zinc/05/99/65/395059965.db2.gz UMDTUXBEHIIFAE-GWCFXTLKSA-N 0 0 268.788 2.428 10 10 CECERN CC[C@H]1CO[C@H](C)CN1C(=O)CCc1ccc(N)cc1 ZINC000038051713 174063290 /nfs/dbraw/zinc/06/32/90/174063290.db2.gz SQVLFLBKUJXGAU-DOMZBBRYSA-N 0 0 276.380 2.227 10 10 CECERN CC1=NN2C(=NC(=O)/C(=C\c3ccsc3)C2=N)S1 ZINC000041108171 276187122 /nfs/dbraw/zinc/18/71/22/276187122.db2.gz ACHNCMJEUMKVME-YABTUKOFSA-N 0 0 276.346 2.387 10 10 CECERN CCOC(=O)[C@@H](C)N[C@@H](C)c1cc(C)ccc1O ZINC000049370014 521025699 /nfs/dbraw/zinc/02/56/99/521025699.db2.gz BLUSDPWHGDUJQE-WDEREUQCSA-N 0 0 251.326 2.303 10 10 CECERN C[C@@H](O)[C@@H](C)[NH2+]Cc1cccc(Br)c1[O-] ZINC000309033947 624447512 /nfs/dbraw/zinc/44/75/12/624447512.db2.gz GWBVUUFWRLJTLW-HTQZYQBOSA-N 0 0 274.158 2.014 10 10 CECERN COC(=O)c1ccc(NCCc2ccc(N)cc2)nc1C ZINC000147675602 630261294 /nfs/dbraw/zinc/26/12/94/630261294.db2.gz OMBSFWCWPHTCNG-UHFFFAOYSA-N 0 0 285.347 2.413 10 10 CECERN COc1cccc2c1C(=N)c1c(O)ccc(O)c1C2=O ZINC000584640709 344972157 /nfs/dbraw/zinc/97/21/57/344972157.db2.gz QXZMQJUZEHYOGZ-UHFFFAOYSA-N 0 0 269.256 2.067 10 10 CECERN C[N@@H+](Cc1cccc(F)c1[O-])C[C@@H]1CCC[NH+](C)C1 ZINC000272241935 373379814 /nfs/dbraw/zinc/37/98/14/373379814.db2.gz GSWZLIYPHCCNSJ-GFCCVEGCSA-N 0 0 266.360 2.305 10 10 CECERN CO[C@@H]1C[N@H+](Cc2cccc(F)c2[O-])CC[C@H]1C ZINC000275924648 374219719 /nfs/dbraw/zinc/21/97/19/374219719.db2.gz GTKRUNZLMBSXAH-ZWNOBZJWSA-N 0 0 253.317 2.388 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@H]1CCN2CCCC[C@H]12 ZINC000158703004 395052059 /nfs/dbraw/zinc/05/20/59/395052059.db2.gz RVVYAHCBZGUZJU-UONOGXRCSA-N 0 0 264.344 2.248 10 10 CECERN Cc1cccc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1O ZINC000183405470 395256460 /nfs/dbraw/zinc/25/64/60/395256460.db2.gz SEBIRLDNXJROQJ-AWEZNQCLSA-N 0 0 286.379 2.204 10 10 CECERN Cc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1 ZINC000005540565 170110799 /nfs/dbraw/zinc/11/07/99/170110799.db2.gz XFVZNGKZGVWSAQ-UHFFFAOYSA-N 0 0 293.326 2.475 10 10 CECERN CC(C)OCCO[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000019272749 170767848 /nfs/dbraw/zinc/76/78/48/170767848.db2.gz WSCQOTMOHGMASL-NSHDSACASA-N 0 0 266.341 2.037 10 10 CECERN CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCCC1 ZINC000033754288 171819979 /nfs/dbraw/zinc/81/99/79/171819979.db2.gz WHNGAXRFVNWKEE-KAMYIIQDSA-N 0 0 255.321 2.389 10 10 CECERN Nc1ccc(CCS(=O)(=O)Cc2ccccc2)cc1 ZINC000035677501 172348567 /nfs/dbraw/zinc/34/85/67/172348567.db2.gz YHOOUDNTQXKUDD-UHFFFAOYSA-N 0 0 275.373 2.426 10 10 CECERN CC(C)[C@H](O)CC(=O)NCc1ccc2c(c1)CCCN2C ZINC000158281464 261162437 /nfs/dbraw/zinc/16/24/37/261162437.db2.gz OEBLEFDMULOCQD-MRXNPFEDSA-N 0 0 290.407 2.092 10 10 CECERN N[C@@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000100305536 295326576 /nfs/dbraw/zinc/32/65/76/295326576.db2.gz CMAVAWNMKRATEG-UFZXGQNFSA-N 0 0 269.268 2.499 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C1(CCO)CCCC1 ZINC000289647001 527533638 /nfs/dbraw/zinc/53/36/38/527533638.db2.gz XVJGUUFSAMOAPF-UHFFFAOYSA-N 0 0 253.317 2.316 10 10 CECERN COc1cc(Cl)cc(C[N@@H+]2CCCC[C@@H]2C(=O)[O-])c1O ZINC000229118094 639677434 /nfs/dbraw/zinc/67/74/34/639677434.db2.gz JUOJMEACYUMHIL-LLVKDONJSA-N 0 0 299.754 2.493 10 10 CECERN CCOc1c(N)cc(N(C)C)cc1Br ZINC000096888732 185123353 /nfs/dbraw/zinc/12/33/53/185123353.db2.gz HQUCAEFKIOVLAJ-UHFFFAOYSA-N 0 0 259.147 2.496 10 10 CECERN COc1ccc(NC=C2SC(=S)N(C)C2=O)cc1 ZINC000618255153 348908138 /nfs/dbraw/zinc/90/81/38/348908138.db2.gz PSWNBTAQBNHDNB-YFHOEESVSA-N 0 0 280.374 2.439 10 10 CECERN Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1F ZINC000148930953 366586727 /nfs/dbraw/zinc/58/67/27/366586727.db2.gz WRXBPUBEOBTLQL-UHFFFAOYSA-N 0 0 256.236 2.209 10 10 CECERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc2c(c1)CCCN2C ZINC000170808112 367420340 /nfs/dbraw/zinc/42/03/40/367420340.db2.gz KVOMKJLCWPISBT-FZMZJTMJSA-N 0 0 273.380 2.277 10 10 CECERN CN(Cc1nnc(C2CC2)n1C)c1ccc2c(c1)OCO2 ZINC000178879822 368315203 /nfs/dbraw/zinc/31/52/03/368315203.db2.gz HYNKGFSXWNDUST-UHFFFAOYSA-N 0 0 286.335 2.058 10 10 CECERN [O-]c1c(F)c(F)c(Br)cc1[C@H]1CC[NH2+]1 ZINC000306837895 376556811 /nfs/dbraw/zinc/55/68/11/376556811.db2.gz WPXGEQCQOSTOJH-ZCFIWIBFSA-N 0 0 264.069 2.467 10 10 CECERN O=C([O-])[C@H]1CS[C@@H](c2ccc(N3CCCC3)cc2)N1 ZINC000005813743 170142552 /nfs/dbraw/zinc/14/25/52/170142552.db2.gz WFTXNEJVGXENIQ-OLZOCXBDSA-N 0 0 278.377 2.075 10 10 CECERN CC[C@@H](C)NC(=O)[C@H](C)OCc1ccc(N)cc1 ZINC000020391018 171179331 /nfs/dbraw/zinc/17/93/31/171179331.db2.gz PAYACCPCMYKQPE-MNOVXSKESA-N 0 0 250.342 2.089 10 10 CECERN C[C@H]1CCC[C@@H](NS(=O)(=O)Cc2ccc(N)cc2)C1 ZINC000037254537 173065542 /nfs/dbraw/zinc/06/55/42/173065542.db2.gz ACBZPKLIZSXFRR-SMDDNHRTSA-N 0 0 282.409 2.267 10 10 CECERN COc1ccc(CNc2cccnc2OC)c(O)c1 ZINC000040906433 174431096 /nfs/dbraw/zinc/43/10/96/174431096.db2.gz ZNOWEAYNTHFACR-UHFFFAOYSA-N 0 0 260.293 2.417 10 10 CECERN CO[C@]1(C)O[C@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@@]1(C)OC ZINC000098088171 294877611 /nfs/dbraw/zinc/87/76/11/294877611.db2.gz VKZQUTPIKFBBMZ-UTINFBMNSA-N 0 0 286.292 2.116 10 10 CECERN C[C@@H](C(=O)Nc1ccc(N)cc1)[S@](=O)C1CCCC1 ZINC000062830424 524257882 /nfs/dbraw/zinc/25/78/82/524257882.db2.gz BQWXAPDUZYLPGV-APBUJDDRSA-N 0 0 280.393 2.287 10 10 CECERN Cc1nnc(S[C@H](C)C(=O)Nc2ccc(N)cc2)o1 ZINC000051037730 526390068 /nfs/dbraw/zinc/39/00/68/526390068.db2.gz MLAQRNGHAQIBFR-SSDOTTSWSA-N 0 0 278.337 2.080 10 10 CECERN CNC(=O)c1ccc(C[NH2+]Cc2cccc(F)c2[O-])cc1 ZINC000164932456 639406439 /nfs/dbraw/zinc/40/64/39/639406439.db2.gz MGRBMJXGYRETGY-UHFFFAOYSA-N 0 0 288.322 2.181 10 10 CECERN COCCOCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000166080900 639446732 /nfs/dbraw/zinc/44/67/32/639446732.db2.gz XAWVZYHNIQAEPL-UHFFFAOYSA-N 0 0 271.332 2.064 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCC[C@H](O)C1 ZINC000226611478 639555861 /nfs/dbraw/zinc/55/58/61/639555861.db2.gz AJGMROSGFLAFOA-PWSUYJOCSA-N 0 0 253.317 2.172 10 10 CECERN C[C@H]1CC[C@H](C(=O)NCCCSc2nccs2)O1 ZINC000154609609 640934565 /nfs/dbraw/zinc/93/45/65/640934565.db2.gz JXQHNYSAVICFBL-VHSXEESVSA-N 0 0 286.422 2.309 10 10 CECERN Nc1ccc(CNc2ncc([N+](=O)[O-])s2)cc1 ZINC000083382377 178382630 /nfs/dbraw/zinc/38/26/30/178382630.db2.gz KWXLTPUUPTVACF-UHFFFAOYSA-N 0 0 250.283 2.246 10 10 CECERN COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(F)c1 ZINC000584659953 344974677 /nfs/dbraw/zinc/97/46/77/344974677.db2.gz FECMNXIQISBJPS-UHFFFAOYSA-N 0 0 280.251 2.054 10 10 CECERN C[C@@H](Sc1cnccn1)C(=O)Nc1ccc(N)cc1 ZINC000104345643 185977532 /nfs/dbraw/zinc/97/75/32/185977532.db2.gz PBTMEKGCKXQALJ-SECBINFHSA-N 0 0 274.349 2.178 10 10 CECERN CCCNC(=O)CN(C)c1ccc(N)c(OCCC)c1 ZINC000111051802 186348585 /nfs/dbraw/zinc/34/85/85/186348585.db2.gz NSDHAAZFZLKKMK-UHFFFAOYSA-N 0 0 279.384 2.020 10 10 CECERN CN(C[C@@H]1CCCOC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000111157907 186362997 /nfs/dbraw/zinc/36/29/97/186362997.db2.gz HCHZXZQVDJULCX-NSHDSACASA-N 0 0 289.379 2.016 10 10 CECERN C[N@@H+](Cc1ccccc1O)C[C@@H](O)COC(C)(C)C ZINC000121151579 394793233 /nfs/dbraw/zinc/79/32/33/394793233.db2.gz NRXCOLJRYJUOJR-CYBMUJFWSA-N 0 0 267.369 2.000 10 10 CECERN CC(C)CCNC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422553 171189518 /nfs/dbraw/zinc/18/95/18/171189518.db2.gz KIGIKSBTSLLBJF-GFCCVEGCSA-N 0 0 263.385 2.256 10 10 CECERN CC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O ZINC000029129906 171587340 /nfs/dbraw/zinc/58/73/40/171587340.db2.gz RROLKYCVTJGMND-UHFFFAOYSA-N 0 0 266.252 2.370 10 10 CECERN Nc1ccc(OCCS(=O)(=O)Cc2ccccc2)cc1 ZINC000035319998 172122759 /nfs/dbraw/zinc/12/27/59/172122759.db2.gz TWFKECWKUKOASZ-UHFFFAOYSA-N 0 0 291.372 2.263 10 10 CECERN CC(=O)c1cc(F)cc(CN2[C@H](C)COC[C@H]2C)c1O ZINC000079443713 277106030 /nfs/dbraw/zinc/10/60/30/277106030.db2.gz FXYZEINEVOYYTR-NXEZZACHSA-N 0 0 281.327 2.343 10 10 CECERN CCC[C@H](CCO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226612336 329262294 /nfs/dbraw/zinc/26/22/94/329262294.db2.gz WSWSSFJRDRLNHP-LLVKDONJSA-N 0 0 255.333 2.420 10 10 CECERN CCOC(=O)[C@@H](C)N[C@H](C)c1ccc(C)cc1O ZINC000049370431 521029505 /nfs/dbraw/zinc/02/95/05/521029505.db2.gz CAAFAAGYSBXPEA-GHMZBOCLSA-N 0 0 251.326 2.303 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H](O)c1ccccc1 ZINC000083445681 642072256 /nfs/dbraw/zinc/07/22/56/642072256.db2.gz BXKOTEDFEOQDQL-CQSZACIVSA-N 0 0 261.296 2.355 10 10 CECERN COC(=O)Cc1cccc2c1C(=O)c1ccccc1C2=O ZINC000039193114 343435215 /nfs/dbraw/zinc/43/52/15/343435215.db2.gz WKWDTKRYJJCIJK-UHFFFAOYSA-N 0 0 280.279 2.178 10 10 CECERN CO[C@]1(C)O[C@H](CN=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@]1(C)OC ZINC000504321231 294877548 /nfs/dbraw/zinc/87/75/48/294877548.db2.gz VKZQUTPIKFBBMZ-KYXWUPHJSA-N 0 0 286.292 2.116 10 10 CECERN Cc1ccccc1NC(=O)CN1C(=O)[C@@H](C)SC1=S ZINC000011635365 170429905 /nfs/dbraw/zinc/42/99/05/170429905.db2.gz VQYJOPSQAIXDFX-SECBINFHSA-N 0 0 294.401 2.182 10 10 CECERN CCN(CC)C(=O)CCCOc1ccc(N)cc1 ZINC000038055829 174066759 /nfs/dbraw/zinc/06/67/59/174066759.db2.gz KHFZWWHRCLZJCK-UHFFFAOYSA-N 0 0 250.342 2.296 10 10 CECERN C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccc(N)cc1 ZINC000038055374 174067146 /nfs/dbraw/zinc/06/71/46/174067146.db2.gz OPSAOJQQKFKQBU-RISCZKNCSA-N 0 0 262.353 2.343 10 10 CECERN CC[C@H](C)[NH2+][C@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000038065931 174077416 /nfs/dbraw/zinc/07/74/16/174077416.db2.gz VQIBNBBBGZDTBD-NHYWBVRUSA-N 0 0 264.369 2.441 10 10 CECERN COc1c(C)cc2c(c1O)C(=O)c1ccccc1C2=O ZINC000013334362 277361985 /nfs/dbraw/zinc/36/19/85/277361985.db2.gz ZBKOHWLGXDAPHN-UHFFFAOYSA-N 0 0 268.268 2.485 10 10 CECERN CC(C)c1nnc(CNC(=O)Cc2ccc(N)cc2)s1 ZINC000262654219 330024838 /nfs/dbraw/zinc/02/48/38/330024838.db2.gz YBSAPHLRZPXVST-UHFFFAOYSA-N 0 0 290.392 2.103 10 10 CECERN Nc1ccc(CC(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1 ZINC000237896257 333382066 /nfs/dbraw/zinc/38/20/66/333382066.db2.gz YPFBFFJJKPQSSJ-ZIAGYGMSSA-N 0 0 258.365 2.460 10 10 CECERN COCCn1cc(N[C@H](C)c2ccccc2O)cn1 ZINC000037090659 522109718 /nfs/dbraw/zinc/10/97/18/522109718.db2.gz OEMGUBBUDZTTRS-LLVKDONJSA-N 0 0 261.325 2.408 10 10 CECERN O=C1O/C(=C\c2ccc(O)c(O)c2)c2cccc(O)c21 ZINC000014766792 560225923 /nfs/dbraw/zinc/22/59/23/560225923.db2.gz CFXQRFYFWXTZOJ-QPEQYQDCSA-N 0 0 270.240 2.472 10 10 in-vitro CECERN CN(C[C@H](O)COC(C)(C)C)c1ccc2c(c1)OCO2 ZINC000121387410 636916498 /nfs/dbraw/zinc/91/64/98/636916498.db2.gz PYKRSLNMRKZGLW-LBPRGKRZSA-N 0 0 281.352 2.028 10 10 CECERN CO[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1(C)C ZINC000226613526 639555978 /nfs/dbraw/zinc/55/59/78/639555978.db2.gz HYVKJLJQAFEPLH-NEPJUHHUSA-N 0 0 253.317 2.434 10 10 CECERN CO[C@H](c1noc(Cc2ccc(N)cc2)n1)C1CC1 ZINC000227333975 639585195 /nfs/dbraw/zinc/58/51/95/639585195.db2.gz IHRSTDWGRJBQAM-ZDUSSCGKSA-N 0 0 259.309 2.340 10 10 CECERN O=c1c(O)c(-c2ccc(O)c(O)c2O)oc2ccccc21 ZINC000090712766 180028470 /nfs/dbraw/zinc/02/84/70/180028470.db2.gz DTOSMSVKBWNCSO-UHFFFAOYSA-N 0 0 286.239 2.282 10 10 CECERN CCCOc1cc(N(C)CC(=O)OCC)ccc1[N+](=O)[O-] ZINC000113326901 186572128 /nfs/dbraw/zinc/57/21/28/186572128.db2.gz JHKCITFUXFMAKZ-UHFFFAOYSA-N 0 0 296.323 2.383 10 10 CECERN CCN1CCC[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000083393105 363771833 /nfs/dbraw/zinc/77/18/33/363771833.db2.gz OHUJIPWYHJXDDU-GFCCVEGCSA-N 0 0 252.333 2.105 10 10 CECERN COc1ccc(C(=O)Nc2ccc(N)cc2)c(O)c1 ZINC000019438527 361536148 /nfs/dbraw/zinc/53/61/48/361536148.db2.gz GZNBVAHMIVZWRH-UHFFFAOYSA-N 0 0 258.277 2.235 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CCN2CCCC[C@H]12 ZINC000158702875 395052423 /nfs/dbraw/zinc/05/24/23/395052423.db2.gz RVVYAHCBZGUZJU-ZIAGYGMSSA-N 0 0 264.344 2.248 10 10 CECERN COc1ccc(CN2C(=O)[C@H](C)SC2=S)cc1OC ZINC000003615746 169902742 /nfs/dbraw/zinc/90/27/42/169902742.db2.gz LPNTXMJPOZSTGU-QMMMGPOBSA-N 0 0 297.401 2.453 10 10 CECERN NC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(N)cc1 ZINC000019470750 170804238 /nfs/dbraw/zinc/80/42/38/170804238.db2.gz JFOMQHYBPIUERV-UHFFFAOYSA-N 0 0 272.264 2.020 10 10 CECERN CCCN(CCC)c1cc2c(cc1N)OCC(=O)N2 ZINC000035452662 172205154 /nfs/dbraw/zinc/20/51/54/172205154.db2.gz YDDPHLNDHJXUOL-UHFFFAOYSA-N 0 0 263.341 2.226 10 10 CECERN CC1=NNC(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000035516844 172243167 /nfs/dbraw/zinc/24/31/67/172243167.db2.gz AITBXLNHCQCWOC-ZROIWOOFSA-N 0 0 296.286 2.275 10 10 CECERN Cc1csc(NC(=O)COc2ccc(N)cc2)n1 ZINC000038055619 174066923 /nfs/dbraw/zinc/06/69/23/174066923.db2.gz GZCLSSMDYBWRKL-UHFFFAOYSA-N 0 0 263.322 2.051 10 10 CECERN Nc1ccc(OCC(=O)N2CCc3ccccc32)cc1 ZINC000038055515 174067117 /nfs/dbraw/zinc/06/71/17/174067117.db2.gz LBKPYOPRTCSWCF-UHFFFAOYSA-N 0 0 268.316 2.237 10 10 CECERN Nc1ccc(OCC(=O)NC2CCCCCC2)cc1 ZINC000038055414 174067172 /nfs/dbraw/zinc/06/71/72/174067172.db2.gz GVMFTLGSKLRUIV-UHFFFAOYSA-N 0 0 262.353 2.487 10 10 CECERN C[C@@H](NC(=O)COc1ccc(N)cc1)c1ccco1 ZINC000038055395 174067219 /nfs/dbraw/zinc/06/72/19/174067219.db2.gz VAYQYNAXGGMZKE-SNVBAGLBSA-N 0 0 260.293 2.118 10 10 CECERN C[C@H](N(C)S(=O)(=O)Cc1ccc(N)cc1)C(C)(C)C ZINC000044353572 175166966 /nfs/dbraw/zinc/16/69/66/175166966.db2.gz OMMLMMAEWRGTDQ-NSHDSACASA-N 0 0 284.425 2.465 10 10 CECERN CO[C@H](C)c1nsc(NCCc2ccc(N)cc2)n1 ZINC000261564943 327086607 /nfs/dbraw/zinc/08/66/07/327086607.db2.gz DULCXWIFRXPYRG-SECBINFHSA-N 0 0 278.381 2.482 10 10 CECERN CO[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@@H]3C[N@@H+]2Cc1cccc(F)c1[O-] ZINC000289873380 524023858 /nfs/dbraw/zinc/02/38/58/524023858.db2.gz VVYZMMNSICNPTK-UQJZFXKTSA-N 0 0 277.339 2.387 10 10 CECERN C[C@@H]([NH2+]CCN(C)C1CC1)c1ccc(F)cc1[O-] ZINC000062748535 525445618 /nfs/dbraw/zinc/44/56/18/525445618.db2.gz FDJWFUCPPGJCLI-SNVBAGLBSA-N 0 0 252.333 2.276 10 10 CECERN Nc1ccc(NC(=O)C[S@](=O)CC2CCCC2)cc1 ZINC000062836732 527492255 /nfs/dbraw/zinc/49/22/55/527492255.db2.gz NGCAISUFRPOYKA-IBGZPJMESA-N 0 0 280.393 2.146 10 10 CECERN C[C@@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000158824206 629234182 /nfs/dbraw/zinc/23/41/82/629234182.db2.gz FGVLUBRCPCCOCP-ZYHUDNBSSA-N 0 0 252.333 2.104 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+][C@@H]1CCC[C@@H](O)C1 ZINC000127875470 651328374 /nfs/dbraw/zinc/32/83/74/651328374.db2.gz HOLXHBFDZHNINE-GHMZBOCLSA-N 0 0 255.745 2.439 10 10 CECERN CCOc1cccc(CNc2nncs2)c1O ZINC000083384791 178390651 /nfs/dbraw/zinc/39/06/51/178390651.db2.gz IWBPMQAWSRHQGF-UHFFFAOYSA-N 0 0 251.311 2.255 10 10 CECERN COc1nc(Cl)nc(Sc2nccs2)n1 ZINC000061515292 343667178 /nfs/dbraw/zinc/66/71/78/343667178.db2.gz BNHGHSBBDBFTCE-UHFFFAOYSA-N 0 0 260.731 2.141 10 10 CECERN O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cccc(O)c12 ZINC000090711451 180028843 /nfs/dbraw/zinc/02/88/43/180028843.db2.gz ZFZLITWAAVYXFN-UHFFFAOYSA-N 0 0 286.239 2.282 10 10 CECERN O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21 ZINC000006093206 361334711 /nfs/dbraw/zinc/33/47/11/361334711.db2.gz NPLTVGMLNDMOQE-NSHDSACASA-N 0 0 288.255 2.216 10 10 in-vitro CECERN O=C(COc1ccccc1F)c1ccc(O)c(O)c1O ZINC000026770358 361644441 /nfs/dbraw/zinc/64/44/41/361644441.db2.gz CSDGDCIGKSFQIH-UHFFFAOYSA-N 0 0 278.235 2.204 10 10 CECERN Cc1cc(N)ccc1N1C(=O)c2ccccc2C1=O ZINC000022223347 394473667 /nfs/dbraw/zinc/47/36/67/394473667.db2.gz LHSIWXDRCPYCHY-UHFFFAOYSA-N 0 0 252.273 2.378 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCCC[C@@H]1O ZINC000158785554 395053294 /nfs/dbraw/zinc/05/32/94/395053294.db2.gz PUUXSEOHLGEQFY-GWCFXTLKSA-N 0 0 253.317 2.172 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCCC[C@@H]1O ZINC000158785690 395053593 /nfs/dbraw/zinc/05/35/93/395053593.db2.gz PUUXSEOHLGEQFY-MFKMUULPSA-N 0 0 253.317 2.172 10 10 CECERN O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2cc([N+](=O)[O-])ccc21 ZINC000005845160 170146505 /nfs/dbraw/zinc/14/65/05/170146505.db2.gz XFLONXIGNOXKCG-UHFFFAOYSA-N 0 0 298.210 2.278 10 10 in-vivo CECERN COc1cc(O)c2c(c1)C(=O)c1cc(C)ccc1C2=O ZINC000006071311 170173989 /nfs/dbraw/zinc/17/39/89/170173989.db2.gz IBTIVMOKTOHUFA-UHFFFAOYSA-N 0 0 268.268 2.485 10 10 CECERN Nc1ccc(Cn2cnc3ccccc3c2=O)cc1 ZINC000020295442 171136169 /nfs/dbraw/zinc/13/61/69/171136169.db2.gz LZIJMUNXNUBUCZ-UHFFFAOYSA-N 0 0 251.289 2.027 10 10 CECERN Nc1ccc(Oc2nnnn2-c2ccccc2)cc1 ZINC000021953512 171340710 /nfs/dbraw/zinc/34/07/10/171340710.db2.gz QVZJNIFTFQAYSX-UHFFFAOYSA-N 0 0 253.265 2.037 10 10 CECERN CN(C)CC[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000021964767 171343599 /nfs/dbraw/zinc/34/35/99/171343599.db2.gz XPXXPSNLHLTDKL-UHFFFAOYSA-N 0 0 263.168 2.350 10 10 CECERN O=C([O-])C1CCC(C[NH2+]Cc2ccccc2O)CC1 ZINC000034595573 171845209 /nfs/dbraw/zinc/84/52/09/171845209.db2.gz LXHQZWPYRPIQFR-UHFFFAOYSA-N 0 0 263.337 2.373 10 10 CECERN Nc1ccc(CCS(=O)(=O)c2ccccc2)cc1 ZINC000035677487 172348156 /nfs/dbraw/zinc/34/81/56/172348156.db2.gz GTOBMLOOZUMYGG-UHFFFAOYSA-N 0 0 261.346 2.285 10 10 CECERN CCN[C@](C)(C(=O)OCC)c1ccc(N(C)C)cc1 ZINC000037902574 173833509 /nfs/dbraw/zinc/83/35/09/173833509.db2.gz LMCFPYGKSSFOIV-HNNXBMFYSA-N 0 0 264.369 2.140 10 10 CECERN Nc1ccc(NC(=O)CCn2cc(Cl)cn2)cc1 ZINC000038053260 174064732 /nfs/dbraw/zinc/06/47/32/174064732.db2.gz QIELJDRIVRIKHU-UHFFFAOYSA-N 0 0 264.716 2.148 10 10 CECERN CCOc1cc(NCCc2ccc(N)cc2)ncn1 ZINC000090784341 260261819 /nfs/dbraw/zinc/26/18/19/260261819.db2.gz SYIZNNWEMKCMBK-UHFFFAOYSA-N 0 0 258.325 2.112 10 10 CECERN CC(C)[C@@H](O)CC(=O)NCc1ccc2c(c1)CCCN2C ZINC000158281615 261162246 /nfs/dbraw/zinc/16/22/46/261162246.db2.gz OEBLEFDMULOCQD-INIZCTEOSA-N 0 0 290.407 2.092 10 10 CECERN C[C@@H]1OCCC[C@H]1C(=O)N(C)Cc1ccccc1O ZINC000189364515 525556445 /nfs/dbraw/zinc/55/64/45/525556445.db2.gz DLPGQXLHNNGUAO-WCQYABFASA-N 0 0 263.337 2.166 10 10 CECERN COc1cc(Cl)cc(C[NH2+][C@@H]2CCC[C@@H](O)C2)c1O ZINC000228677345 631213992 /nfs/dbraw/zinc/21/39/92/631213992.db2.gz RSZLDJMNNRGJAB-VXGBXAGGSA-N 0 0 285.771 2.447 10 10 CECERN C[C@H]1CC[C@@H](C(=O)NCCCSc2nccs2)O1 ZINC000154609826 640934884 /nfs/dbraw/zinc/93/48/84/640934884.db2.gz JXQHNYSAVICFBL-UWVGGRQHSA-N 0 0 286.422 2.309 10 10 CECERN COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000005812873 343355429 /nfs/dbraw/zinc/35/54/29/343355429.db2.gz MCHNUYTWURIGNT-UHFFFAOYSA-N 0 0 284.267 2.185 10 10 CECERN [NH3+][C@H](CF)c1ccc(F)c(Br)c1[O-] ZINC000306940488 344718966 /nfs/dbraw/zinc/71/89/66/344718966.db2.gz HFUMEYPNSHKNKN-ZCFIWIBFSA-N 0 0 252.058 2.263 10 10 CECERN COC(=O)Cc1cc(OC(F)(F)F)ccc1N(C)C ZINC000575396972 366278434 /nfs/dbraw/zinc/27/84/34/366278434.db2.gz HLMXJCYXYOJIDK-UHFFFAOYSA-N 0 0 277.242 2.367 10 10 CECERN Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1 ZINC000008030983 361341674 /nfs/dbraw/zinc/34/16/74/361341674.db2.gz SVWWOUMFNDHIFV-UHFFFAOYSA-N 0 0 299.349 2.370 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)N2CCOc3cc(N(C)C)ccc32)O1 ZINC000158240070 366853521 /nfs/dbraw/zinc/85/35/21/366853521.db2.gz YZFKYMQCXYWOLH-RISCZKNCSA-N 0 0 290.363 2.046 10 10 CECERN C[NH+](C)[C@@H]1CCN(Cc2cccc(Cl)c2[O-])C1 ZINC000160234907 366986331 /nfs/dbraw/zinc/98/63/31/366986331.db2.gz HNLMEGUNWJXDKV-LLVKDONJSA-N 0 0 254.761 2.182 10 10 CECERN C[C@H]1OCCC[C@H]1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000190707749 400294409 /nfs/dbraw/zinc/29/44/09/400294409.db2.gz HZYPHKNQMNGCEH-DGCLKSJQSA-N 0 0 294.370 2.323 10 10 CECERN COc1ccc(CN2C(=O)CSC2=S)cc1OC ZINC000003615751 169902872 /nfs/dbraw/zinc/90/28/72/169902872.db2.gz GEAXYSILQKHIOI-UHFFFAOYSA-N 0 0 283.374 2.064 10 10 CECERN CN(C(=O)CCc1ccc(N)cc1)[C@@H]1CCSC1 ZINC000038051679 174063535 /nfs/dbraw/zinc/06/35/35/174063535.db2.gz YSBMODBSMNQBQG-CYBMUJFWSA-N 0 0 264.394 2.165 10 10 CECERN Cc1cnn(CC[NH2+][C@@H](C)c2ccc(F)cc2[O-])c1 ZINC000185842770 262309849 /nfs/dbraw/zinc/30/98/49/262309849.db2.gz UWLBVYIGARYRLL-NSHDSACASA-N 0 0 263.316 2.387 10 10 CECERN C[C@H](Nc1ccc(=O)n(C)c1)c1ccc(F)cc1O ZINC000062747760 525646942 /nfs/dbraw/zinc/64/69/42/525646942.db2.gz AOSAQKTWZMXKJI-VIFPVBQESA-N 0 0 262.284 2.403 10 10 CECERN COc1c(O)cc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000014775068 560226138 /nfs/dbraw/zinc/22/61/38/560226138.db2.gz HVGBWHWYZSXFQX-UHFFFAOYSA-N 0 0 284.267 2.185 10 10 biogenic,in-vitro CECERN C[C@H]1CC[C@H](C(=O)NCc2ccc(N3CCCC3)cc2)O1 ZINC000178057900 625934952 /nfs/dbraw/zinc/93/49/52/625934952.db2.gz NKMYOQQTNAIPBN-XJKSGUPXSA-N 0 0 288.391 2.471 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]Cc1cccc(CO)c1 ZINC000226606624 639554587 /nfs/dbraw/zinc/55/45/87/639554587.db2.gz FMXSLPOPZXQAHA-UHFFFAOYSA-N 0 0 261.296 2.313 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCC[C@H](O)C1 ZINC000226611484 639556097 /nfs/dbraw/zinc/55/60/97/639556097.db2.gz AJGMROSGFLAFOA-JQWIXIFHSA-N 0 0 253.317 2.172 10 10 CECERN COCc1ccnc2c1C(=O)c1ccccc1C2=O ZINC000038418798 343434296 /nfs/dbraw/zinc/43/42/96/343434296.db2.gz OYYKIVFSFKGRFQ-UHFFFAOYSA-N 0 0 253.257 2.003 10 10 CECERN Nc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1 ZINC000145055170 344408817 /nfs/dbraw/zinc/40/88/17/344408817.db2.gz UUCLPZPONAZXLU-UHFFFAOYSA-N 0 0 287.294 2.299 10 10 CECERN CCCOc1cc(N(CCC)CC(=O)N(C)C)ccc1N ZINC000111053425 186348135 /nfs/dbraw/zinc/34/81/35/186348135.db2.gz RVMZMABZLPJYBH-UHFFFAOYSA-N 0 0 293.411 2.362 10 10 CECERN CCOC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OCC ZINC000111858007 186462938 /nfs/dbraw/zinc/46/29/38/186462938.db2.gz XNICETZFWREDRJ-BUHFOSPRSA-N 0 0 258.318 2.122 10 10 CECERN C[C@@H](Nc1ccc(C(N)=O)cc1)c1ccc(O)cc1O ZINC000019911455 170922049 /nfs/dbraw/zinc/92/20/49/170922049.db2.gz FZXBLWNFFCVIOA-SECBINFHSA-N 0 0 272.304 2.370 10 10 CECERN C[C@@H](C(=O)N1CCCCC1)N(C)c1ccc(N)cc1 ZINC000020422542 171189165 /nfs/dbraw/zinc/18/91/65/171189165.db2.gz UOTURXAZGFGPIJ-LBPRGKRZSA-N 0 0 261.369 2.106 10 10 CECERN CCCN(CCC)S(=O)(=O)Nc1ccc(N)cc1 ZINC000036283863 172577183 /nfs/dbraw/zinc/57/71/83/172577183.db2.gz GFWVZNPMLQVCKT-UHFFFAOYSA-N 0 0 271.386 2.048 10 10 CECERN Nc1ccc(OCCC(=O)N2CCCCCC2)cc1 ZINC000040292509 174221321 /nfs/dbraw/zinc/22/13/21/174221321.db2.gz FXZHTNJJVLVYLI-UHFFFAOYSA-N 0 0 262.353 2.440 10 10 CECERN CN(Cc1cscn1)C(=O)Nc1ccc(N)cc1 ZINC000042869693 174896408 /nfs/dbraw/zinc/89/64/08/174896408.db2.gz NRAZTHYYUOEPJD-UHFFFAOYSA-N 0 0 262.338 2.389 10 10 CECERN CN(C)c1ccc(C[N@H+](CC(=O)[O-])C(C)(C)C)cc1 ZINC000076680149 177057895 /nfs/dbraw/zinc/05/78/95/177057895.db2.gz YRDVOSWWVLVUPK-UHFFFAOYSA-N 0 0 264.369 2.438 10 10 CECERN CCOc1cccc(C[N@H+](CC)CCC(=O)[O-])c1O ZINC000077253450 177241450 /nfs/dbraw/zinc/24/14/50/177241450.db2.gz ZSOJBKKMLAJYKW-UHFFFAOYSA-N 0 0 267.325 2.088 10 10 CECERN Cc1n[nH]c(C)c1/N=N\c1ccc(S(N)(=O)=O)cc1 ZINC000216061083 302477196 /nfs/dbraw/zinc/47/71/96/302477196.db2.gz KKPHFIPMPPMADM-NXVVXOECSA-N 0 0 279.325 2.089 10 10 CECERN Cc1csc(CNC(=O)Nc2ccc(N)cc2)n1 ZINC000049539219 526352180 /nfs/dbraw/zinc/35/21/80/526352180.db2.gz ZRXNDQBODQMUID-UHFFFAOYSA-N 0 0 262.338 2.355 10 10 CECERN CCN(CC)C[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000158750667 625035053 /nfs/dbraw/zinc/03/50/53/625035053.db2.gz LBSAIQLRCAOPBI-NSHDSACASA-N 0 0 254.349 2.351 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1COc2ccccc2O1 ZINC000164937854 639406393 /nfs/dbraw/zinc/40/63/93/639406393.db2.gz DFWZJRRBZZCCQG-GFCCVEGCSA-N 0 0 289.306 2.461 10 10 CECERN NC(=O)c1cccc(NCc2cccc(F)c2O)c1 ZINC000083433822 642069362 /nfs/dbraw/zinc/06/93/62/642069362.db2.gz FONXPBXJBULIPI-UHFFFAOYSA-N 0 0 260.268 2.242 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2ccc(N(C)C)cc2)O1 ZINC000124940955 649762236 /nfs/dbraw/zinc/76/22/36/649762236.db2.gz SHGOQQAJTJCIDT-DOMZBBRYSA-N 0 0 276.380 2.279 10 10 CECERN Nc1ccc(NC(=O)COCC(F)(F)C(F)F)cc1 ZINC000034958338 361800493 /nfs/dbraw/zinc/80/04/93/361800493.db2.gz PZCGSOHLNMXEQS-UHFFFAOYSA-N 0 0 280.221 2.124 10 10 CECERN CCC[C@H](C(=O)N(C)Cc1ccccc1O)[NH+](C)C ZINC000136461461 366514474 /nfs/dbraw/zinc/51/44/74/366514474.db2.gz PFJWZOCVOYKGBH-CYBMUJFWSA-N 0 0 264.369 2.081 10 10 CECERN CCN1CCC[C@@H]1C[N@H+](C)Cc1cccc(F)c1[O-] ZINC000160249404 366988057 /nfs/dbraw/zinc/98/80/57/366988057.db2.gz IFCDDFRNJRBGTG-CYBMUJFWSA-N 0 0 266.360 2.447 10 10 CECERN Cc1c(O)c(O)cc2c1C(=O)c1ccccc1C2=O ZINC000021988816 394473941 /nfs/dbraw/zinc/47/39/41/394473941.db2.gz ZYWJMFALERBARD-UHFFFAOYSA-N 0 0 254.241 2.182 10 10 CECERN Cc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c(O)c1O ZINC000177673896 395154492 /nfs/dbraw/zinc/15/44/92/395154492.db2.gz GEHUNJCQSXUQQF-CHWSQXEVSA-N 0 0 291.347 2.190 10 10 CECERN CCn1ncc(Nc2ccc(N)cc2)c(Cl)c1=O ZINC000019690085 170841533 /nfs/dbraw/zinc/84/15/33/170841533.db2.gz DGHMNBOXOZQMMQ-UHFFFAOYSA-N 0 0 264.716 2.242 10 10 CECERN CCOC(=O)N1CCC(Nc2ccccc2N)CC1 ZINC000020384317 171174975 /nfs/dbraw/zinc/17/49/75/171174975.db2.gz CHFSPWXIDIDPTR-UHFFFAOYSA-N 0 0 263.341 2.302 10 10 CECERN CC(C)CCNC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000020387889 171177272 /nfs/dbraw/zinc/17/72/72/171177272.db2.gz CPBXTONVICCZDO-LLVKDONJSA-N 0 0 250.342 2.198 10 10 CECERN Cc1ncsc1C(=O)N(C)Cc1ccc(N)cc1 ZINC000035063864 171964621 /nfs/dbraw/zinc/96/46/21/171964621.db2.gz DYDFMUVNDBLXBG-UHFFFAOYSA-N 0 0 261.350 2.306 10 10 CECERN Nc1ccc(CCC(=O)NC[C@H](O)c2ccccc2)cc1 ZINC000038051690 174063639 /nfs/dbraw/zinc/06/36/39/174063639.db2.gz QZYGXMRTYCZWDR-INIZCTEOSA-N 0 0 284.359 2.051 10 10 CECERN C[C@@H](C(=O)Nc1ccc(N)cc1)n1cc(Cl)cn1 ZINC000038053234 174064896 /nfs/dbraw/zinc/06/48/96/174064896.db2.gz YGLDQXDZRQOCNK-QMMMGPOBSA-N 0 0 264.716 2.318 10 10 CECERN CC[C@H](C)[NH2+][C@@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000038065933 174077792 /nfs/dbraw/zinc/07/77/92/174077792.db2.gz VQIBNBBBGZDTBD-XHDPSFHLSA-N 0 0 264.369 2.441 10 10 CECERN COc1cc(Cl)cc(CN2CC[N@@H+]3CCC[C@@H]3C2)c1O ZINC000184691097 262292047 /nfs/dbraw/zinc/29/20/47/262292047.db2.gz SWOLUVWQJLFFML-CYBMUJFWSA-N 0 0 296.798 2.334 10 10 CECERN C[C@H]1CC[C@@H](C(=O)N2CCOc3cc(N(C)C)ccc32)O1 ZINC000158240213 300030718 /nfs/dbraw/zinc/03/07/18/300030718.db2.gz YZFKYMQCXYWOLH-FZMZJTMJSA-N 0 0 290.363 2.046 10 10 CECERN Cc1ccc(C(=O)N[C@H]2COc3ccccc32)c(O)c1O ZINC000179462411 329208788 /nfs/dbraw/zinc/20/87/88/329208788.db2.gz RSMKXAZPOGAOFR-LBPRGKRZSA-N 0 0 285.299 2.270 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCN1CCCCCC1 ZINC000158733326 526328090 /nfs/dbraw/zinc/32/80/90/526328090.db2.gz CEISCKOHWKHMQT-UHFFFAOYSA-N 0 0 266.360 2.497 10 10 CECERN Cc1cc(NS(=O)(=O)N2CCCCCC2)ccc1O ZINC000148637567 631797204 /nfs/dbraw/zinc/79/72/04/631797204.db2.gz QWUBSETXQBKDGD-UHFFFAOYSA-N 0 0 284.381 2.233 10 10 CECERN C[C@H]1CC[C@H](C(=O)NCc2ccc3c(c2)CCCN3C)O1 ZINC000151099338 639199563 /nfs/dbraw/zinc/19/95/63/639199563.db2.gz ZRVZEXBGODUNSL-BLLLJJGKSA-N 0 0 288.391 2.253 10 10 CECERN COCCCS[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000104440634 186003531 /nfs/dbraw/zinc/00/35/31/186003531.db2.gz ABXMJRSXCJAKSO-JTQLQIEISA-N 0 0 268.382 2.366 10 10 CECERN CCCOc1cc(N2CCC[C@H](CO)C2)ccc1N ZINC000111050156 186348601 /nfs/dbraw/zinc/34/86/01/186348601.db2.gz KSVFGHIMJPOSJL-LBPRGKRZSA-N 0 0 264.369 2.266 10 10 CECERN Nc1ccc(Oc2ccc3nc[nH]c(=O)c3c2)cc1 ZINC000140124635 366558922 /nfs/dbraw/zinc/55/89/22/366558922.db2.gz FLGOPRYJHSWZGT-UHFFFAOYSA-N 0 0 253.261 2.298 10 10 CECERN Oc1ccc([C@H]2CCNc3c(O)c(O)ccc32)cc1O ZINC000097758776 296591943 /nfs/dbraw/zinc/59/19/43/296591943.db2.gz SJLVXVFXUUXDJP-SECBINFHSA-N 0 0 273.288 2.457 10 10 CECERN Nc1ccccc1S(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000006898724 170253878 /nfs/dbraw/zinc/25/38/78/170253878.db2.gz DJNXLFQVRKTDJP-UHFFFAOYSA-N 0 0 298.751 2.429 10 10 CECERN COc1cc(OC)c2c(c1)C(=O)c1cc(C)ncc1C2=O ZINC000013378785 170547246 /nfs/dbraw/zinc/54/72/46/170547246.db2.gz ZEJGLXXBAAPUPK-UHFFFAOYSA-N 0 0 283.283 2.183 10 10 CECERN CN(CC(=O)Nc1ccc(N)cc1)c1ccccc1 ZINC000022155904 171362389 /nfs/dbraw/zinc/36/23/89/171362389.db2.gz AYLXBVBNLXYOMJ-UHFFFAOYSA-N 0 0 255.321 2.344 10 10 CECERN Nc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1 ZINC000032110531 171703029 /nfs/dbraw/zinc/70/30/29/171703029.db2.gz GRAIEMGGTTVVIL-UHFFFAOYSA-N 0 0 258.296 2.267 10 10 CECERN Nc1ccc(CCn2cc(Br)ccc2=O)cc1 ZINC000035677234 172347932 /nfs/dbraw/zinc/34/79/32/172347932.db2.gz WNWSEAIPQJYAOE-UHFFFAOYSA-N 0 0 293.164 2.436 10 10 CECERN NC(=O)c1ccc(F)c(NCc2ccccc2O)c1 ZINC000037013133 172871772 /nfs/dbraw/zinc/87/17/72/172871772.db2.gz XXZYAMUZBSEIBB-UHFFFAOYSA-N 0 0 260.268 2.242 10 10 CECERN COC(=O)C(C)(C)N[C@H](C)c1ccc(N(C)C)cc1 ZINC000037304403 173108923 /nfs/dbraw/zinc/10/89/23/173108923.db2.gz IMXDBCRQRAWXPA-LLVKDONJSA-N 0 0 264.369 2.355 10 10 CECERN Cc1cc(CN(C)C(=O)CCc2ccc(N)cc2)no1 ZINC000038051739 174063575 /nfs/dbraw/zinc/06/35/75/174063575.db2.gz RVENRIQBDAMNSC-UHFFFAOYSA-N 0 0 273.336 2.156 10 10 CECERN Nc1ccc(OCC(=O)N2CCCCCCC2)cc1 ZINC000038055447 174066920 /nfs/dbraw/zinc/06/69/20/174066920.db2.gz NOTRKXVNUNJJDQ-UHFFFAOYSA-N 0 0 262.353 2.440 10 10 CECERN Cc1nnsc1C(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089678 174103427 /nfs/dbraw/zinc/10/34/27/174103427.db2.gz MTNKCOHZYVOWSS-VIFPVBQESA-N 0 0 277.349 2.385 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCC[C@@H](O)C1 ZINC000226611472 639555868 /nfs/dbraw/zinc/55/58/68/639555868.db2.gz AJGMROSGFLAFOA-CMPLNLGQSA-N 0 0 253.317 2.172 10 10 CECERN CS(=O)(=O)c1ccc(Nc2ccc(N)cc2)cc1 ZINC000034971821 343421205 /nfs/dbraw/zinc/42/12/05/343421205.db2.gz LWDVBKKXBZFOBX-UHFFFAOYSA-N 0 0 262.334 2.416 10 10 CECERN CC(C)CCC(=O)C(=O)C(=O)OCc1ccccc1 ZINC000078701244 343961926 /nfs/dbraw/zinc/96/19/26/343961926.db2.gz AAUJQSVZTHNVMH-UHFFFAOYSA-N 0 0 262.305 2.304 10 10 CECERN O=S(=O)(c1ccccc1)[C@@H]1CNc2ccccc2N1 ZINC000616690979 348562101 /nfs/dbraw/zinc/56/21/01/348562101.db2.gz XFCQDCWPEFDXKE-CQSZACIVSA-N 0 0 274.345 2.324 10 10 CECERN CCCOc1cc(N2CCC[C@H](O)C2)ccc1[N+](=O)[O-] ZINC000111052808 186348717 /nfs/dbraw/zinc/34/87/17/186348717.db2.gz PISMXZFCOQQWFZ-LBPRGKRZSA-N 0 0 280.324 2.345 10 10 CECERN COC(=O)c1cc(NCc2ccccc2O)ccc1O ZINC000013732190 361439628 /nfs/dbraw/zinc/43/96/28/361439628.db2.gz GIAGGFBJOMQPDM-UHFFFAOYSA-N 0 0 273.288 2.497 10 10 CECERN CCN1CCC[C@H]1C[N@H+](C)Cc1cccc(F)c1[O-] ZINC000160249544 366987692 /nfs/dbraw/zinc/98/76/92/366987692.db2.gz IFCDDFRNJRBGTG-ZDUSSCGKSA-N 0 0 266.360 2.447 10 10 CECERN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc(F)ccc1O ZINC000180160352 368370446 /nfs/dbraw/zinc/37/04/46/368370446.db2.gz VSHLZTVFUMXMFV-SMDDNHRTSA-N 0 0 264.344 2.200 10 10 CECERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000191140555 369684183 /nfs/dbraw/zinc/68/41/83/369684183.db2.gz YPUUPMYWEODJDG-WFASDCNBSA-N 0 0 276.380 2.184 10 10 CECERN CO[C@H]1C[N@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C ZINC000221277499 370239544 /nfs/dbraw/zinc/23/95/44/370239544.db2.gz GTKRUNZLMBSXAH-GWCFXTLKSA-N 0 0 253.317 2.388 10 10 CECERN COc1ccc(N(C)Cc2nnc(C3CC3)n2C)cc1F ZINC000121694991 394802885 /nfs/dbraw/zinc/80/28/85/394802885.db2.gz OEUOBNXMYYHABD-UHFFFAOYSA-N 0 0 290.342 2.477 10 10 CECERN CN(CC(=O)Nc1ccccc1)c1ccc(N)cc1 ZINC000020374711 171170676 /nfs/dbraw/zinc/17/06/76/171170676.db2.gz BMEPESNKKNHESZ-UHFFFAOYSA-N 0 0 255.321 2.344 10 10 CECERN C[C@@H](OCc1ccc(N)cc1)C(=O)N1CCCCC1 ZINC000020390888 171179799 /nfs/dbraw/zinc/17/97/99/171179799.db2.gz ZWFLCWFFMULCCW-GFCCVEGCSA-N 0 0 262.353 2.186 10 10 CECERN Cc1csc(=O)n1CCCOc1ccc(N)cc1 ZINC000034670334 171856523 /nfs/dbraw/zinc/85/65/23/171856523.db2.gz KPVDIIICLISGSK-UHFFFAOYSA-N 0 0 264.350 2.270 10 10 CECERN Cc1cnc(C)c(NCCOc2ccc(N)cc2)n1 ZINC000038079696 174089332 /nfs/dbraw/zinc/08/93/32/174089332.db2.gz YXODJLYTFOCMFN-UHFFFAOYSA-N 0 0 258.325 2.167 10 10 CECERN C[C@@H](c1ccccc1O)N(C)C(=O)C1CCOCC1 ZINC000038089704 174103106 /nfs/dbraw/zinc/10/31/06/174103106.db2.gz APHSFCRIJIVRGC-NSHDSACASA-N 0 0 263.337 2.338 10 10 CECERN CCOC(=O)[C@@H](C)N[C@H](C)c1cc(C)ccc1O ZINC000049370022 521027203 /nfs/dbraw/zinc/02/72/03/521027203.db2.gz BLUSDPWHGDUJQE-GHMZBOCLSA-N 0 0 251.326 2.303 10 10 CECERN Cc1cccc2c1C(=O)N(c1ccc(N)cc1)C2=O ZINC000222953116 370259660 /nfs/dbraw/zinc/25/96/60/370259660.db2.gz RAJCSOPKMYGBIE-UHFFFAOYSA-N 0 0 252.273 2.378 10 10 CECERN COC[C@]1(C)CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000294119320 377911504 /nfs/dbraw/zinc/91/15/04/377911504.db2.gz DNJDSONDVFTSHO-CQSZACIVSA-N 0 0 253.317 2.390 10 10 CECERN O=C([O-])[C@@H]1CS[C@@H](c2ccc(N3CCCC3)cc2)N1 ZINC000005813742 170142332 /nfs/dbraw/zinc/14/23/32/170142332.db2.gz WFTXNEJVGXENIQ-STQMWFEESA-N 0 0 278.377 2.075 10 10 CECERN C[C@H](Oc1ccc(N)cc1)C(=O)N1CCCCCC1 ZINC000020387789 171177696 /nfs/dbraw/zinc/17/76/96/171177696.db2.gz CRLJEPSSIORHEJ-LBPRGKRZSA-N 0 0 262.353 2.439 10 10 CECERN Nc1ccc(Oc2ccc3c(c2)CCC(=O)N3)nc1 ZINC000022223161 171379049 /nfs/dbraw/zinc/37/90/49/171379049.db2.gz IOOZVIRWZPLHBI-UHFFFAOYSA-N 0 0 255.277 2.341 10 10 CECERN Nc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000031896093 171655989 /nfs/dbraw/zinc/65/59/89/171655989.db2.gz VACAFSQGFNREDV-UHFFFAOYSA-N 0 0 287.275 2.195 10 10 CECERN CCN(Cc1ccc(N)cc1)C(=O)c1cccnc1 ZINC000035361215 172152502 /nfs/dbraw/zinc/15/25/02/172152502.db2.gz ROWWQKHHUSWTEY-UHFFFAOYSA-N 0 0 255.321 2.326 10 10 CECERN Nc1ccc(Cn2ncc(=O)c3ccccc32)cc1 ZINC000037507076 173241852 /nfs/dbraw/zinc/24/18/52/173241852.db2.gz WWUIQDYNNCZAAS-UHFFFAOYSA-N 0 0 251.289 2.027 10 10 CECERN CC(=O)NN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000040867514 174426802 /nfs/dbraw/zinc/42/68/02/174426802.db2.gz LPZRIVANHUXFDF-POHAHGRESA-N 0 0 296.348 2.078 10 10 CECERN CCS(=O)(=O)Nc1ccc(O)c2ccccc12 ZINC000045929154 175387089 /nfs/dbraw/zinc/38/70/89/175387089.db2.gz ZSBSWQFHASTPEY-UHFFFAOYSA-N 0 0 251.307 2.307 10 10 CECERN C[C@H](N[C@H]1CCCn2ncnc21)c1cc(F)ccc1O ZINC000185663565 262064831 /nfs/dbraw/zinc/06/48/31/262064831.db2.gz WXKBTIPVMGUCBU-CABZTGNLSA-N 0 0 276.315 2.309 10 10 CECERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])C1CCOCC1 ZINC000226615617 329262258 /nfs/dbraw/zinc/26/22/58/329262258.db2.gz NQKFTUZZHPAHHX-JTQLQIEISA-N 0 0 253.317 2.436 10 10 CECERN CC(C)N(C)C[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000291624392 519627817 /nfs/dbraw/zinc/62/78/17/519627817.db2.gz RVKSTBILDRNNRP-LLVKDONJSA-N 0 0 254.349 2.350 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)NCCCSc2nccs2)O1 ZINC000154609719 640934807 /nfs/dbraw/zinc/93/48/07/640934807.db2.gz JXQHNYSAVICFBL-ZJUUUORDSA-N 0 0 286.422 2.309 10 10 CECERN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccncc3)C2=N)S1 ZINC000041083268 362017871 /nfs/dbraw/zinc/01/78/71/362017871.db2.gz VRWGGROYXZPZMW-DDADGOEASA-N 0 0 299.359 2.357 10 10 CECERN O=C1CC(=O)N[C@@](c2ccsc2)(c2ccccc2O)C1 ZINC000584623918 344967732 /nfs/dbraw/zinc/96/77/32/344967732.db2.gz HKMUFOBLFIUPJP-HNNXBMFYSA-N 0 0 287.340 2.176 10 10 CECERN O=C1/C(=C/c2ccccc2)SC(=S)N1CCCO ZINC000003069446 361261947 /nfs/dbraw/zinc/26/19/47/361261947.db2.gz RDTLOVMGZSLDIJ-LUAWRHEFSA-N 0 0 279.386 2.270 10 10 CECERN O=C1c2ccccc2C(=O)c2c(OCCCO)cccc21 ZINC000222876174 370256823 /nfs/dbraw/zinc/25/68/23/370256823.db2.gz CLYGVZKQDPIFDU-UHFFFAOYSA-N 0 0 282.295 2.223 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCCC[C@H]1O ZINC000158785966 395053479 /nfs/dbraw/zinc/05/34/79/395053479.db2.gz PUUXSEOHLGEQFY-ZWNOBZJWSA-N 0 0 253.317 2.172 10 10 CECERN O=C1c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1O ZINC000005517257 170107304 /nfs/dbraw/zinc/10/73/04/170107304.db2.gz HUKZGWHSSGTVMO-UHFFFAOYSA-N 0 0 298.254 2.097 10 10 CECERN CCOc1cccc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000010121522 170398046 /nfs/dbraw/zinc/39/80/46/170398046.db2.gz WXIMNPVXGUDZTR-UHFFFAOYSA-N 0 0 291.303 2.217 10 10 CECERN CN(C1CCCCC1)S(=O)(=O)Cc1ccc(N)cc1 ZINC000021012108 171287800 /nfs/dbraw/zinc/28/78/00/171287800.db2.gz NENSBDBRZMEZAZ-UHFFFAOYSA-N 0 0 282.409 2.363 10 10 CECERN CCn1nccc1/C=C1\SC(=S)N(CC)C1=O ZINC000035678537 172349357 /nfs/dbraw/zinc/34/93/57/172349357.db2.gz OBKBUEGVYMVKQU-CLFYSBASSA-N 0 0 267.379 2.124 10 10 CECERN Nc1ccc(Cc2nc(-c3ccc(N)cc3)n[nH]2)cc1 ZINC000072236643 176345486 /nfs/dbraw/zinc/34/54/86/176345486.db2.gz FVHFEPQHLJBODA-UHFFFAOYSA-N 0 0 265.320 2.227 10 10 CECERN CCc1nn(C)c(NCCc2ccc(N)cc2)c1[N+](=O)[O-] ZINC000091576379 327102659 /nfs/dbraw/zinc/10/26/59/327102659.db2.gz UYAXHGQLPBSHHG-UHFFFAOYSA-N 0 0 289.339 2.128 10 10 CECERN CC(C)N(Cc1ccc(N)cc1)C(=O)c1cc[nH]n1 ZINC000062775258 519655185 /nfs/dbraw/zinc/65/51/85/519655185.db2.gz VKSNJTYYGXKEAS-UHFFFAOYSA-N 0 0 258.325 2.043 10 10 CECERN CO[C@@H]1[C@H]2C[C@H]3C[N@H+](Cc4cccc(F)c4[O-])[C@H]1[C@H]3C2 ZINC000289873384 523789850 /nfs/dbraw/zinc/78/98/50/523789850.db2.gz VVYZMMNSICNPTK-USVVHCSSSA-N 0 0 277.339 2.387 10 10 CECERN COc1cc(O)c(CN2C[C@H](C)O[C@@H](C)C2)cc1OC ZINC000159456310 629325465 /nfs/dbraw/zinc/32/54/65/629325465.db2.gz JEMMCAWBWWXTLS-QWRGUYRKSA-N 0 0 281.352 2.019 10 10 CECERN C[C@H]1CC[C@H](C(=O)N(C)Cc2ccc(N(C)C)cc2)O1 ZINC000124940772 649762186 /nfs/dbraw/zinc/76/21/86/649762186.db2.gz SHGOQQAJTJCIDT-SWLSCSKDSA-N 0 0 276.380 2.279 10 10 CECERN CC(C)c1nn(-c2ccc(N)cc2)cc1C(=O)NC1CC1 ZINC000114747444 344281019 /nfs/dbraw/zinc/28/10/19/344281019.db2.gz YTNVJURFAMXEHN-UHFFFAOYSA-N 0 0 284.363 2.470 10 10 CECERN CC1=NN(c2ccccc2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000102921955 185798306 /nfs/dbraw/zinc/79/83/06/185798306.db2.gz QSKSPEPIXLIIFQ-AYYGCFCKSA-N 0 0 285.347 2.062 10 10 CECERN COc1c(Cl)c([O-])c(C[NH3+])c(OC)c1Cl ZINC000026008668 361634595 /nfs/dbraw/zinc/63/45/95/361634595.db2.gz FAKGFIHKGBMCPD-UHFFFAOYSA-N 0 0 252.097 2.175 10 10 CECERN CCN(CC)c1ccc(CNC(=O)[C@H](C)COC)cc1 ZINC000171454449 367546142 /nfs/dbraw/zinc/54/61/42/367546142.db2.gz OYUDXHHPLTVNQC-CYBMUJFWSA-N 0 0 278.396 2.432 10 10 CECERN COC(=O)c1ccc2[nH]c(-c3ccc(O)c(O)c3)nc2c1 ZINC000256045979 371597506 /nfs/dbraw/zinc/59/75/06/371597506.db2.gz CBEBEGQTWLXGRQ-UHFFFAOYSA-N 0 0 284.271 2.428 10 10 CECERN Cc1cnn(CC[NH2+][C@@H]2CCc3cccc(O)c32)c1 ZINC000296264277 395315924 /nfs/dbraw/zinc/31/59/24/395315924.db2.gz BPQSRLJQRAMRDF-CYBMUJFWSA-N 0 0 257.337 2.174 10 10 CECERN Cc1cc(O)ccc1NS(=O)(=O)c1ccccc1N ZINC000006859118 170250587 /nfs/dbraw/zinc/25/05/87/170250587.db2.gz OQGUYNPWQOMXBL-UHFFFAOYSA-N 0 0 278.333 2.084 10 10 CECERN Cc1cccc(=O)n1CCCOc1ccc(N)cc1 ZINC000037669898 173611661 /nfs/dbraw/zinc/61/16/61/173611661.db2.gz WYWZRLIIHLPJHI-UHFFFAOYSA-N 0 0 258.321 2.208 10 10 CECERN C[C@H](c1ccccc1O)N(C)C(=O)c1cc([N+](=O)[O-])c[nH]1 ZINC000037982888 173943900 /nfs/dbraw/zinc/94/39/00/173943900.db2.gz KKKZASGAFSBHRK-SECBINFHSA-N 0 0 289.291 2.462 10 10 CECERN CN(C(=O)CCc1ccc(N)cc1)[C@H]1CCSC1 ZINC000038051680 174063361 /nfs/dbraw/zinc/06/33/61/174063361.db2.gz YSBMODBSMNQBQG-ZDUSSCGKSA-N 0 0 264.394 2.165 10 10 CECERN CC(=O)c1cc(F)cc(CN2C[C@H](C)O[C@@H](C)C2)c1O ZINC000037322600 260089173 /nfs/dbraw/zinc/08/91/73/260089173.db2.gz BGPVGPVXGAOJNE-UWVGGRQHSA-N 0 0 281.327 2.343 10 10 CECERN C[C@@H]1C[C@@H]1C(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628793 525307683 /nfs/dbraw/zinc/30/76/83/525307683.db2.gz TVOAUYQLVGMTBV-SKDRFNHKSA-N 0 0 256.309 2.049 10 10 CECERN Cc1cnc(C[NH2+][C@H](C)c2ccc(F)cc2[O-])cn1 ZINC000062748504 526044802 /nfs/dbraw/zinc/04/48/02/526044802.db2.gz UDAMNCHCMYHOCO-SNVBAGLBSA-N 0 0 261.300 2.481 10 10 CECERN Cc1noc(C)c1C[NH2+]Cc1cccc(F)c1[O-] ZINC000158806368 625037747 /nfs/dbraw/zinc/03/77/47/625037747.db2.gz GZGOCZVCKSRFCT-UHFFFAOYSA-N 0 0 250.273 2.426 10 10 CECERN C[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000158824600 629234219 /nfs/dbraw/zinc/23/42/19/629234219.db2.gz FGVLUBRCPCCOCP-JQWIXIFHSA-N 0 0 252.333 2.104 10 10 CECERN CCc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000056677620 639423783 /nfs/dbraw/zinc/42/37/83/639423783.db2.gz AJPXYMMKTNHOMA-FLIBITNWSA-N 0 0 274.345 2.346 10 10 CECERN Cn1c(CCc2ccc(N)cc2)nc2cccnc21 ZINC000082555998 178092991 /nfs/dbraw/zinc/09/29/91/178092991.db2.gz OIBWXQVDOWWLCE-UHFFFAOYSA-N 0 0 252.321 2.336 10 10 CECERN COC(=O)C1=C(C)NC(=O)/C1=C/c1cccc(Cl)c1 ZINC000033286408 361776781 /nfs/dbraw/zinc/77/67/81/361776781.db2.gz UXMZCULHGJERLY-YRNVUSSQSA-N 0 0 277.707 2.300 10 10 CECERN CC(C)[C@@H](O)CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000178898564 344504499 /nfs/dbraw/zinc/50/44/99/344504499.db2.gz VIQULYWWPBLLOA-INIZCTEOSA-N 0 0 290.407 2.310 10 10 CECERN [O-]c1c(Br)cc(F)c(F)c1[C@H]1CC[NH2+]1 ZINC000238710383 344608002 /nfs/dbraw/zinc/60/80/02/344608002.db2.gz KTLPBQKJDLPELL-ZCFIWIBFSA-N 0 0 264.069 2.467 10 10 CECERN C[C@@H](NCc1cscn1)c1cc(O)ccc1O ZINC000104435119 186001711 /nfs/dbraw/zinc/00/17/11/186001711.db2.gz ZESGXZVVTHOEKH-MRVPVSSYSA-N 0 0 250.323 2.405 10 10 CECERN CCCOc1cc(N(C)CC(=O)NC(C)C)ccc1N ZINC000111053744 186348725 /nfs/dbraw/zinc/34/87/25/186348725.db2.gz VOGTYASGMPORGV-UHFFFAOYSA-N 0 0 279.384 2.018 10 10 CECERN CCOCCN(CC)c1cc2c(cc1N)NC(=O)CC2 ZINC000111118039 186355014 /nfs/dbraw/zinc/35/50/14/186355014.db2.gz HPZXIBJYKLOGAF-UHFFFAOYSA-N 0 0 277.368 2.016 10 10 CECERN Cc1nn(C)c(C)c1C[NH2+]Cc1cccc(F)c1[O-] ZINC000158805942 395054533 /nfs/dbraw/zinc/05/45/33/395054533.db2.gz WXZVAGFVLNCVQI-UHFFFAOYSA-N 0 0 263.316 2.171 10 10 CECERN Cc1ccc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)c(O)c1O ZINC000177673868 395154449 /nfs/dbraw/zinc/15/44/49/395154449.db2.gz GEHUNJCQSXUQQF-QWHCGFSZSA-N 0 0 291.347 2.190 10 10 CECERN O=C1NC(=S)S/C1=C/c1cccc(F)c1O ZINC000575327261 395659395 /nfs/dbraw/zinc/65/93/95/395659395.db2.gz JOLPBHAEYDOJEC-QPJJXVBHSA-N 0 0 255.295 2.020 10 10 CECERN O=C1c2cc(O)c(O)cc2OC[C@@H]1c1ccc(O)cc1 ZINC000006093290 170175492 /nfs/dbraw/zinc/17/54/92/170175492.db2.gz ZAIJTQZQMCNJHG-LLVKDONJSA-N 0 0 272.256 2.162 10 10 endogenous,in-man CECERN CS(=O)(=O)c1ccc(OCc2ccc(N)cc2)cc1 ZINC000037369514 173158447 /nfs/dbraw/zinc/15/84/47/173158447.db2.gz OFMAXANKTUZEOR-UHFFFAOYSA-N 0 0 277.345 2.251 10 10 CECERN Nc1ccc(CCC(=O)NC[C@@H](O)c2ccccc2)cc1 ZINC000038051689 174063437 /nfs/dbraw/zinc/06/34/37/174063437.db2.gz QZYGXMRTYCZWDR-MRXNPFEDSA-N 0 0 284.359 2.051 10 10 CECERN CC(C)N(C(=O)COc1ccc(N)cc1)C(C)C ZINC000038055385 174067036 /nfs/dbraw/zinc/06/70/36/174067036.db2.gz ZSXJNHOLVRADQD-UHFFFAOYSA-N 0 0 250.342 2.293 10 10 CECERN Oc1ccc(Sc2nnnn2-c2ccccc2)cc1O ZINC000038614211 174149741 /nfs/dbraw/zinc/14/97/41/174149741.db2.gz PJZVGBUGVGILFO-UHFFFAOYSA-N 0 0 286.316 2.225 10 10 CECERN CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S ZINC000002993608 276145437 /nfs/dbraw/zinc/14/54/37/276145437.db2.gz ZUIHIHMRYNPFPW-MDZDMXLPSA-N 0 0 290.369 2.230 10 10 CECERN CC(C)(C)n1ccnc(Oc2ccc(N)cc2)c1=O ZINC000061766968 519168275 /nfs/dbraw/zinc/16/82/75/519168275.db2.gz OFVRTZNMLXSIDE-UHFFFAOYSA-N 0 0 259.309 2.373 10 10 CECERN COc1ccc(N2CCOCC2)cc1Br ZINC000041405794 362033335 /nfs/dbraw/zinc/03/33/35/362033335.db2.gz STBQOXRUDYCLJZ-UHFFFAOYSA-N 0 0 272.142 2.294 10 10 CECERN CC(C)[C@H](O)CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000178898555 344504421 /nfs/dbraw/zinc/50/44/21/344504421.db2.gz VIQULYWWPBLLOA-MRXNPFEDSA-N 0 0 290.407 2.310 10 10 CECERN CNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000584640691 344972197 /nfs/dbraw/zinc/97/21/97/344972197.db2.gz JAKDHEKBQBDRAV-UHFFFAOYSA-N 0 0 281.267 2.180 10 10 CECERN O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21 ZINC000002556383 290848499 /nfs/dbraw/zinc/84/84/99/290848499.db2.gz NPLTVGMLNDMOQE-LLVKDONJSA-N 0 0 288.255 2.216 10 10 biogenic,in-vitro CECERN CCCOc1cc(N2CC(O)(C3CC3)C2)ccc1[N+](=O)[O-] ZINC000089667130 179844685 /nfs/dbraw/zinc/84/46/85/179844685.db2.gz KKDVLLPNEPNRMR-UHFFFAOYSA-N 0 0 292.335 2.345 10 10 CECERN O=C1NC(=S)S/C1=C/c1nc2ccccc2[nH]1 ZINC000002196191 361230315 /nfs/dbraw/zinc/23/03/15/361230315.db2.gz ZOFYTPANVOIEDF-VMPITWQZSA-N 0 0 261.331 2.052 10 10 CECERN C[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)CCS1 ZINC000171721818 367602617 /nfs/dbraw/zinc/60/26/17/367602617.db2.gz YEGWOYOMRKXNFV-LBPRGKRZSA-N 0 0 293.436 2.400 10 10 CECERN COc1ccc(N2CCC3(CC2)OCCO3)cc1OC ZINC000584615385 395665513 /nfs/dbraw/zinc/66/55/13/395665513.db2.gz QQKDPWRVBFYRAQ-UHFFFAOYSA-N 0 0 279.336 2.047 10 10 CECERN CC(=O)Nc1nc(COc2ccc(N)cc2)cs1 ZINC000038055496 174067013 /nfs/dbraw/zinc/06/70/13/174067013.db2.gz SUWSHIOHWXZZGK-UHFFFAOYSA-N 0 0 263.322 2.263 10 10 CECERN CCCNC(=S)N1CCN(c2ccc(OC)cc2)CC1 ZINC000005567947 535156173 /nfs/dbraw/zinc/15/61/73/535156173.db2.gz BMEWWZQONJRQCJ-UHFFFAOYSA-N 0 0 293.436 2.102 10 10 CECERN COC[C@@H](C)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000171529494 639722730 /nfs/dbraw/zinc/72/27/30/639722730.db2.gz FHYHFQPBZNCIJZ-CYBMUJFWSA-N 0 0 276.380 2.186 10 10 CECERN COC[C@@H](C)C(=O)NCCCSc1nccs1 ZINC000114375617 644693994 /nfs/dbraw/zinc/69/39/94/644693994.db2.gz VRIMXVBUYMUDIZ-SECBINFHSA-N 0 0 274.411 2.024 10 10 CECERN CCCOc1ccc(N2CCCC[C@H]2CC(N)=O)c(N)c1 ZINC000145617987 344409220 /nfs/dbraw/zinc/40/92/20/344409220.db2.gz PPDKAQWMRMFJTH-LBPRGKRZSA-N 0 0 291.395 2.292 10 10 CECERN O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2ccccc21 ZINC000090711705 180028466 /nfs/dbraw/zinc/02/84/66/180028466.db2.gz FLSDDKHESFODKK-UHFFFAOYSA-N 0 0 286.239 2.282 10 10 CECERN CCCOc1cc(N2CC[C@@H](CO)C2)ccc1[N+](=O)[O-] ZINC000111053271 186347858 /nfs/dbraw/zinc/34/78/58/186347858.db2.gz DZOPEBGOALXPOZ-LLVKDONJSA-N 0 0 280.324 2.202 10 10 CECERN CN(C[C@H]1CCCOC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000111157910 186362834 /nfs/dbraw/zinc/36/28/34/186362834.db2.gz HCHZXZQVDJULCX-LLVKDONJSA-N 0 0 289.379 2.016 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CSCCS1 ZINC000166138262 367318332 /nfs/dbraw/zinc/31/83/32/367318332.db2.gz BQLKCEJVWMZKMS-JTQLQIEISA-N 0 0 273.398 2.470 10 10 CECERN COc1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O ZINC000014814116 286181097 /nfs/dbraw/zinc/18/10/97/286181097.db2.gz BLMAIJHWIJUATI-UHFFFAOYSA-N 0 0 284.267 2.190 10 10 CECERN COn1cc(CNC(=S)SC)c2ccccc21 ZINC000006019397 170169313 /nfs/dbraw/zinc/16/93/13/170169313.db2.gz KFZBENSULWNJKD-UHFFFAOYSA-N 0 0 266.391 2.437 10 10 endogenous,in-man CECERN O=C(Cc1ccccc1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000021024205 171290748 /nfs/dbraw/zinc/29/07/48/171290748.db2.gz UXTVFQHNQCPMPY-UHFFFAOYSA-N 0 0 293.326 2.096 10 10 CECERN C[C@H](OCC(F)(F)F)C(=O)Nc1ccc(N)cc1 ZINC000022210014 171373031 /nfs/dbraw/zinc/37/30/31/171373031.db2.gz ZPAMLAAKHLEGCN-ZETCQYMHSA-N 0 0 262.231 2.175 10 10 CECERN CC(C)S(=O)(=O)N(C)[C@@H](C)c1ccccc1O ZINC000038089832 174103144 /nfs/dbraw/zinc/10/31/44/174103144.db2.gz MFLGNRDRWUIPKP-JTQLQIEISA-N 0 0 257.355 2.123 10 10 CECERN O=C1CCCc2ncc3c(c21)C(=O)c1cccc(O)c1C3=O ZINC000040380288 174249771 /nfs/dbraw/zinc/24/97/71/174249771.db2.gz BNKISVQAQFKASF-UHFFFAOYSA-N 0 0 293.278 2.082 10 10 CECERN CN(C)C(=O)N1CCc2cc(N3CCCC3)ccc21 ZINC000041121364 174486688 /nfs/dbraw/zinc/48/66/88/174486688.db2.gz GGMOAQHLDKYWCK-UHFFFAOYSA-N 0 0 259.353 2.331 10 10 CECERN CC[C@H](C)N(CCOC)C(=O)Cc1ccc(N)cc1 ZINC000042561268 174796655 /nfs/dbraw/zinc/79/66/55/174796655.db2.gz WEXSZSQFBQRNND-LBPRGKRZSA-N 0 0 264.369 2.085 10 10 CECERN Cc1ccncc1NCc1cc2c(cc1O)OCO2 ZINC000071413913 176158892 /nfs/dbraw/zinc/15/88/92/176158892.db2.gz WCYPWHPFMOJWNG-UHFFFAOYSA-N 0 0 258.277 2.436 10 10 CECERN CCC[C@@H]([NH2+]Cc1cccc(OCC)c1O)C(=O)[O-] ZINC000075436134 176708377 /nfs/dbraw/zinc/70/83/77/176708377.db2.gz LSPVGAUUQPSIGP-LLVKDONJSA-N 0 0 267.325 2.134 10 10 CECERN Cn1cc(C=C2SC(N)=NC2=O)c2ccccc21 ZINC000016905079 279324930 /nfs/dbraw/zinc/32/49/30/279324930.db2.gz XXUNGLRDNWNHTP-WDZFZDKYSA-N 0 0 257.318 2.107 10 10 CECERN N[C@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000095932145 303490902 /nfs/dbraw/zinc/49/09/02/303490902.db2.gz CMAVAWNMKRATEG-XCHVRBFASA-N 0 0 269.268 2.499 10 10 CECERN COC[C@@H]1CCC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000226565010 329261356 /nfs/dbraw/zinc/26/13/56/329261356.db2.gz BPLOKHVTWZNKSQ-LLVKDONJSA-N 0 0 253.317 2.390 10 10 CECERN C[C@@H]1C[C@H]1C(=O)Nc1ccnn1-c1ccc(N)cc1 ZINC000061628795 525480761 /nfs/dbraw/zinc/48/07/61/525480761.db2.gz TVOAUYQLVGMTBV-BXKDBHETSA-N 0 0 256.309 2.049 10 10 CECERN C[C@@H](Nc1ccc(=O)n(C)c1)c1ccc(F)cc1O ZINC000062747761 525701726 /nfs/dbraw/zinc/70/17/26/525701726.db2.gz AOSAQKTWZMXKJI-SECBINFHSA-N 0 0 262.284 2.403 10 10 CECERN Cc1cnc(C[NH2+][C@@H](C)c2ccc(F)cc2[O-])cn1 ZINC000062748503 526043350 /nfs/dbraw/zinc/04/33/50/526043350.db2.gz UDAMNCHCMYHOCO-JTQLQIEISA-N 0 0 261.300 2.481 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H](O)c1ccsc1 ZINC000226610570 639556061 /nfs/dbraw/zinc/55/60/61/639556061.db2.gz BTLUAXLMULVFOC-LBPRGKRZSA-N 0 0 267.325 2.416 10 10 CECERN CN(c1ccc(N)cc1)c1ncnc2ccn(C)c21 ZINC000584662118 344974942 /nfs/dbraw/zinc/97/49/42/344974942.db2.gz PFDRDFUFMYCIDO-UHFFFAOYSA-N 0 0 253.309 2.318 10 10 CECERN Oc1ccc(OC(F)F)c(Br)c1O ZINC000575680994 366327825 /nfs/dbraw/zinc/32/78/25/366327825.db2.gz VAEAAQSJAFARDN-UHFFFAOYSA-N 0 0 255.014 2.462 10 10 CECERN O=C1c2ccc(O)c(O)c2CN1Cc1ccc(F)cc1 ZINC000028967086 361680044 /nfs/dbraw/zinc/68/00/44/361680044.db2.gz GTAOXXAITUUNHZ-UHFFFAOYSA-N 0 0 273.263 2.393 10 10 CECERN CCOc1ccc(O)c(CN2CCC[C@@]2(C)C(=O)OC)c1 ZINC000189993613 369585854 /nfs/dbraw/zinc/58/58/54/369585854.db2.gz AVGQGGKVYKRXOQ-INIZCTEOSA-N 0 0 293.363 2.318 10 10 CECERN Nc1cnc(-c2ccc(N3CCOCC3)cc2)s1 ZINC000218072412 370205113 /nfs/dbraw/zinc/20/51/13/370205113.db2.gz RCZQPIMBWSTOLV-UHFFFAOYSA-N 0 0 261.350 2.229 10 10 CECERN O=C1NC(=S)S/C1=C\c1c(O)cccc1F ZINC000575327304 395659288 /nfs/dbraw/zinc/65/92/88/395659288.db2.gz VYXNDYYKPWVODU-YWEYNIOJSA-N 0 0 255.295 2.020 10 10 CECERN O=C([O-])[C@H]1CS[C@H](c2ccc(N3CCCC3)cc2)N1 ZINC000005813737 170142360 /nfs/dbraw/zinc/14/23/60/170142360.db2.gz WFTXNEJVGXENIQ-CHWSQXEVSA-N 0 0 278.377 2.075 10 10 CECERN Cc1cccc(N=CC2C(=O)OC(C)(C)OC2=O)c1C ZINC000010121488 170398211 /nfs/dbraw/zinc/39/82/11/170398211.db2.gz YMTOGQDNTYIWBJ-UHFFFAOYSA-N 0 0 275.304 2.435 10 10 CECERN C[C@H](OCc1ccc(N)cc1)C(=O)NC(C)(C)C ZINC000020391115 171179692 /nfs/dbraw/zinc/17/96/92/171179692.db2.gz CEOAADRQEDXYNE-JTQLQIEISA-N 0 0 250.342 2.089 10 10 CECERN Nc1ccc(OCCC(=O)NC2CCCCC2)cc1 ZINC000038055609 174066727 /nfs/dbraw/zinc/06/67/27/174066727.db2.gz QUCQDPVOCAKPFQ-UHFFFAOYSA-N 0 0 262.353 2.487 10 10 CECERN CC[C@H]1CCCCN1C(=O)COc1ccc(N)cc1 ZINC000038055465 174066909 /nfs/dbraw/zinc/06/69/09/174066909.db2.gz BCVKODBBAPJHJT-ZDUSSCGKSA-N 0 0 262.353 2.439 10 10 CECERN CC(C)[C@H](O)CC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000162857735 261296352 /nfs/dbraw/zinc/29/63/52/261296352.db2.gz SINFEAWCKYCBIU-MRXNPFEDSA-N 0 0 291.391 2.294 10 10 CECERN C[C@H]([NH2+][C@@H]1CCCn2ncnc21)c1ccc(F)cc1[O-] ZINC000185662656 262065148 /nfs/dbraw/zinc/06/51/48/262065148.db2.gz RKDVTOLVZTYJPZ-JOYOIKCWSA-N 0 0 276.315 2.309 10 10 CECERN C[C@H](N[C@@H]1CCCn2ncnc21)c1cc(F)ccc1O ZINC000185663525 262065555 /nfs/dbraw/zinc/06/55/55/262065555.db2.gz WXKBTIPVMGUCBU-JOYOIKCWSA-N 0 0 276.315 2.309 10 10 CECERN Cc1ccc2c(c1)C(=O)N(c1ccc(N)cc1)C2=O ZINC000037383600 281051013 /nfs/dbraw/zinc/05/10/13/281051013.db2.gz PXISYUNCJBEPSK-UHFFFAOYSA-N 0 0 252.273 2.378 10 10 CECERN CCOC(=O)[C@H](C)N[C@@H](CC)c1ccccc1O ZINC000049368304 521210707 /nfs/dbraw/zinc/21/07/07/521210707.db2.gz IGUQKAGGNXUOPQ-JQWIXIFHSA-N 0 0 251.326 2.385 10 10 CECERN C[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C ZINC000158824332 629234285 /nfs/dbraw/zinc/23/42/85/629234285.db2.gz FGVLUBRCPCCOCP-CMPLNLGQSA-N 0 0 252.333 2.104 10 10 CECERN [NH3+]CC[C@@H]([NH3+])c1c([O-])c(Cl)ccc1Br ZINC000306576658 344714494 /nfs/dbraw/zinc/71/44/94/344714494.db2.gz KQHQSRWGWQECIT-SSDOTTSWSA-N 0 0 279.565 2.157 10 10 CECERN COC(=O)c1cc(N(C)C)ccc1OC(F)(F)F ZINC000575397097 366278426 /nfs/dbraw/zinc/27/84/26/366278426.db2.gz KUENSSDIZVAPSS-UHFFFAOYSA-N 0 0 263.215 2.438 10 10 CECERN [NH3+][C@H](CCF)c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000575439704 366287178 /nfs/dbraw/zinc/28/71/78/366287178.db2.gz UZZALJKJALVISE-SSDOTTSWSA-N 0 0 293.092 2.422 10 10 CECERN Cc1cc(O)c(C[N@@H+]2CCC[C@@H](n3cncn3)C2)cc1C ZINC000119500345 394768482 /nfs/dbraw/zinc/76/84/82/394768482.db2.gz GGDMKAWDURCATL-OAHLLOKOSA-N 0 0 286.379 2.438 10 10 CECERN CCCCOC[C@H](O)CN(C)c1ccc(OC)c(F)c1 ZINC000195183271 395461372 /nfs/dbraw/zinc/46/13/72/395461372.db2.gz HMYDUQMPXBAUMN-CYBMUJFWSA-N 0 0 285.359 2.448 10 10 CECERN C[C@@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1 ZINC000035691848 172360835 /nfs/dbraw/zinc/36/08/35/172360835.db2.gz FPFWCKRAHXLGTL-LLVKDONJSA-N 0 0 255.321 2.084 10 10 CECERN Nc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 ZINC000038055749 174067040 /nfs/dbraw/zinc/06/70/40/174067040.db2.gz MHPBSHKBEJOEEL-UHFFFAOYSA-N 0 0 282.343 2.233 10 10 CECERN C[C@@H](N[C@H]1CCCn2ncnc21)c1cc(F)ccc1O ZINC000185663580 262064490 /nfs/dbraw/zinc/06/44/90/262064490.db2.gz WXKBTIPVMGUCBU-SKDRFNHKSA-N 0 0 276.315 2.309 10 10 CECERN [O-]c1c(Br)cccc1C[NH2+]CC1CC(O)C1 ZINC000084446083 327150257 /nfs/dbraw/zinc/15/02/57/327150257.db2.gz VPIPFIUQXQEGBH-UHFFFAOYSA-N 0 0 286.169 2.015 10 10 CECERN Oc1cccc(Cl)c1CN1CCn2ccnc2C1 ZINC000211388264 651593883 /nfs/dbraw/zinc/59/38/83/651593883.db2.gz PIAVIRRHKGKIQZ-UHFFFAOYSA-N 0 0 263.728 2.258 10 10 CECERN COc1cc(Nc2ccc(N)cn2)cc(OC)c1OC ZINC000034964423 361801570 /nfs/dbraw/zinc/80/15/70/361801570.db2.gz QGYOMYBIJRXYTK-UHFFFAOYSA-N 0 0 275.308 2.433 10 10 CECERN COc1ccc(C(=O)C(=O)c2cccnc2)cc1OC ZINC000142760979 344404288 /nfs/dbraw/zinc/40/42/88/344404288.db2.gz DVHALIMYVCTJQI-UHFFFAOYSA-N 0 0 271.272 2.164 10 10 CECERN CCCOc1cc(N(CCC)CC(=O)NC)ccc1N ZINC000111053352 186348563 /nfs/dbraw/zinc/34/85/63/186348563.db2.gz YRKBWQOIQQWFBF-UHFFFAOYSA-N 0 0 279.384 2.020 10 10 CECERN CCCOc1cc(N(C)C[C@@H](C)O)ccc1[N+](=O)[O-] ZINC000111053244 186348030 /nfs/dbraw/zinc/34/80/30/186348030.db2.gz WZFRYKWGBRYIAQ-SNVBAGLBSA-N 0 0 268.313 2.201 10 10 CECERN CCCOc1cc(N(CC)CCO)ccc1[N+](=O)[O-] ZINC000111053022 186348130 /nfs/dbraw/zinc/34/81/30/186348130.db2.gz KJYLIACMOMKYQF-UHFFFAOYSA-N 0 0 268.313 2.202 10 10 CECERN Cc1ccc(S(=O)(=O)NCCc2ccc(N)cc2)cc1 ZINC000032147039 361731024 /nfs/dbraw/zinc/73/10/24/361731024.db2.gz DURXTCJGPQFVPS-UHFFFAOYSA-N 0 0 290.388 2.098 10 10 CECERN COc1cccc(CNC(=O)N[C@@H](C)C(C)C)c1O ZINC000173330238 395111852 /nfs/dbraw/zinc/11/18/52/395111852.db2.gz LVVXERNMLPQWEL-JTQLQIEISA-N 0 0 266.341 2.245 10 10 CECERN COc1ccc([C@H]2COc3cc(O)c(O)cc3C2=O)cc1 ZINC000006018439 170168425 /nfs/dbraw/zinc/16/84/25/170168425.db2.gz PZSNGTWDLWGBMP-GFCCVEGCSA-N 0 0 286.283 2.465 10 10 CECERN Cc1occc1C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000008906587 170358486 /nfs/dbraw/zinc/35/84/86/170358486.db2.gz LXESSIXHUGMHKK-UHFFFAOYSA-N 0 0 283.287 2.068 10 10 CECERN C[C@@H](OCC(F)(F)F)C(=O)Nc1ccc(N)cc1 ZINC000022210012 171373158 /nfs/dbraw/zinc/37/31/58/171373158.db2.gz ZPAMLAAKHLEGCN-SSDOTTSWSA-N 0 0 262.231 2.175 10 10 CECERN CN(Cc1ccc(N)cc1)C(=O)c1ccc(O)cc1 ZINC000035360145 172150869 /nfs/dbraw/zinc/15/08/69/172150869.db2.gz TXZCFVZPINORSL-UHFFFAOYSA-N 0 0 256.305 2.247 10 10 CECERN Nc1ccc(OCC(=O)NCc2cccs2)cc1 ZINC000038055393 174067090 /nfs/dbraw/zinc/06/70/90/174067090.db2.gz VBIBLHHONXUZGC-UHFFFAOYSA-N 0 0 262.334 2.026 10 10 CECERN Nc1ccc(OC[C@@H]2COc3ccccc3O2)cc1 ZINC000038055584 174067168 /nfs/dbraw/zinc/06/71/68/174067168.db2.gz VZCITDDMTBQBLN-CYBMUJFWSA-N 0 0 257.289 2.488 10 10 CECERN O=C(c1cccc(O)c1O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000185652679 327842116 /nfs/dbraw/zinc/84/21/16/327842116.db2.gz BIARTYLJOWHEOX-GFCCVEGCSA-N 0 0 287.319 2.188 10 10 CECERN COCCn1cc(N[C@H](C)c2cc(OC)ccc2O)cn1 ZINC000037090567 522109620 /nfs/dbraw/zinc/10/96/20/522109620.db2.gz LDKZFHDIAZZJBM-LLVKDONJSA-N 0 0 291.351 2.417 10 10 CECERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000075978531 525325148 /nfs/dbraw/zinc/32/51/48/525325148.db2.gz LUGNJUFJRLERMV-DOMZBBRYSA-N 0 0 273.380 2.494 10 10 CECERN COC(=O)[C@@H](NCc1ccccc1O)c1ccccc1 ZINC000050506415 623426834 /nfs/dbraw/zinc/42/68/34/623426834.db2.gz OCGRPHAHJCHIQG-HNNXBMFYSA-N 0 0 271.316 2.396 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)NCc2c(O)ccc3c2CCCC3)O1 ZINC000159818699 629631646 /nfs/dbraw/zinc/63/16/46/629631646.db2.gz YERSLWUBCUIJKI-BZNIZROVSA-N 0 0 289.375 2.455 10 10 CECERN CCn1c(C)nnc1CN[C@H](C)c1cc(OC)ccc1O ZINC000182336482 641646776 /nfs/dbraw/zinc/64/67/76/641646776.db2.gz DNNQRZYMYCCXOX-SNVBAGLBSA-N 0 0 290.367 2.171 10 10 CECERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2ccc(N(C)C)cc2)O1 ZINC000124941169 649762228 /nfs/dbraw/zinc/76/22/28/649762228.db2.gz SHGOQQAJTJCIDT-WFASDCNBSA-N 0 0 276.380 2.279 10 10 CECERN Nc1ccc(CCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000019726942 361548877 /nfs/dbraw/zinc/54/88/77/361548877.db2.gz MVLIZNUCTKLMKG-UHFFFAOYSA-N 0 0 280.327 2.498 10 10 CECERN C[C@H]1CC[C@H](C(=O)N2CCOc3cc(N(C)C)ccc32)O1 ZINC000158239924 366854589 /nfs/dbraw/zinc/85/45/89/366854589.db2.gz YZFKYMQCXYWOLH-SMDDNHRTSA-N 0 0 290.363 2.046 10 10 CECERN CCn1cc([C@@H]2CN(Cc3ccccc3O)CCO2)cn1 ZINC000191695913 369733936 /nfs/dbraw/zinc/73/39/36/369733936.db2.gz YOHNQVLVHGEADX-INIZCTEOSA-N 0 0 287.363 2.182 10 10 CECERN CO[C@H]1C[N@H+](Cc2cccc(F)c2[O-])CC[C@H]1C ZINC000275924646 374220425 /nfs/dbraw/zinc/22/04/25/374220425.db2.gz GTKRUNZLMBSXAH-MFKMUULPSA-N 0 0 253.317 2.388 10 10 CECERN [NH3+][C@H](CF)c1c([O-])c(Br)cc(F)c1F ZINC000307306756 376562872 /nfs/dbraw/zinc/56/28/72/376562872.db2.gz UJGFQITVMFHKNE-RXMQYKEDSA-N 0 0 270.048 2.402 10 10 CECERN Cc1ccc(C(=O)N2CCO[C@H]3CCCC[C@H]32)c(O)c1O ZINC000177673883 395154167 /nfs/dbraw/zinc/15/41/67/395154167.db2.gz GEHUNJCQSXUQQF-OLZOCXBDSA-N 0 0 291.347 2.190 10 10 CECERN Oc1ccccc1CN1CCO[C@H](c2nccs2)C1 ZINC000179567734 395197156 /nfs/dbraw/zinc/19/71/56/395197156.db2.gz STHMSMXMTQLLHS-ZDUSSCGKSA-N 0 0 276.361 2.422 10 10 CECERN CCCCOC[C@H](O)CN(C)c1ccc(OC)cc1OC ZINC000195199400 395462110 /nfs/dbraw/zinc/46/21/10/395462110.db2.gz CWNJEGHWJLKMDF-CYBMUJFWSA-N 0 0 297.395 2.318 10 10 CECERN CN(Cc1ccccc1C(N)=O)c1ccc(N)cc1 ZINC000020374643 171170125 /nfs/dbraw/zinc/17/01/25/171170125.db2.gz LWOAOXVQFREBOG-UHFFFAOYSA-N 0 0 255.321 2.004 10 10 CECERN Cc1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1 ZINC000022144145 171356047 /nfs/dbraw/zinc/35/60/47/171356047.db2.gz RHEZIIIXVZGYFO-UHFFFAOYSA-N 0 0 262.334 2.378 10 10 CECERN C[C@@H](NC(=O)Cc1ccc(N)cc1)c1ccncc1 ZINC000035692841 172361292 /nfs/dbraw/zinc/36/12/92/172361292.db2.gz RANPBZSDOFYQMX-LLVKDONJSA-N 0 0 255.321 2.084 10 10 CECERN CS(=O)(=O)c1ccccc1Oc1ccc(N)cc1 ZINC000038056416 174067658 /nfs/dbraw/zinc/06/76/58/174067658.db2.gz CBUOYQBZNFFFOZ-UHFFFAOYSA-N 0 0 263.318 2.465 10 10 CECERN COc1cc([C@H]2OCCc3cc(O)c(O)cc32)ccc1O ZINC000038817092 174156223 /nfs/dbraw/zinc/15/62/23/174156223.db2.gz LVSSJKCTDCSHPX-MRXNPFEDSA-N 0 0 288.299 2.474 10 10 CECERN CCOC(=O)c1cccnc1NCCc1ccc(N)cc1 ZINC000040675787 521560295 /nfs/dbraw/zinc/56/02/95/521560295.db2.gz JJDTXXLHOPTAPG-UHFFFAOYSA-N 0 0 285.347 2.495 10 10 CECERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@H]1CCCCO1 ZINC000050964145 526107135 /nfs/dbraw/zinc/10/71/35/526107135.db2.gz PGJYQHCRFOREHM-SMDDNHRTSA-N 0 0 263.337 2.481 10 10 CECERN C[C@H]([NH2+][C@@H]1CCC[C@H](O)C1)c1ccc(F)cc1[O-] ZINC000062747610 639783543 /nfs/dbraw/zinc/78/35/43/639783543.db2.gz FZHJDBANSNAERE-WCQGTBRESA-N 0 0 253.317 2.485 10 10 CECERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2ccc(N(C)C)cc2)O1 ZINC000124940544 649762195 /nfs/dbraw/zinc/76/21/95/649762195.db2.gz SHGOQQAJTJCIDT-IUODEOHRSA-N 0 0 276.380 2.279 10 10 CECERN Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000008030986 343360651 /nfs/dbraw/zinc/36/06/51/343360651.db2.gz UUJDDFCWSYYCPY-UHFFFAOYSA-N 0 0 299.349 2.370 10 10 CECERN C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(N)cc1 ZINC000205127135 542255436 /nfs/dbraw/zinc/25/54/36/542255436.db2.gz KWPSKQKWMXELSQ-VIFPVBQESA-N 0 0 279.340 2.121 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CSCCS1 ZINC000166138131 367318213 /nfs/dbraw/zinc/31/82/13/367318213.db2.gz BQLKCEJVWMZKMS-SNVBAGLBSA-N 0 0 273.398 2.470 10 10 CECERN Cc1ccnc2c1C(=O)c1nccc(Cl)c1C2=O ZINC000000024231 169507578 /nfs/dbraw/zinc/50/75/78/169507578.db2.gz JDACLQXSNSRDTB-UHFFFAOYSA-N 0 0 258.664 2.214 10 10 CECERN Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@@H]2O ZINC000000895958 169682587 /nfs/dbraw/zinc/68/25/87/169682587.db2.gz FSYDWKPCKNCRDI-STQMWFEESA-N 0 0 290.271 2.066 10 10 endogenous,in-man CECERN Cc1ccc(C)c(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000010121472 170398257 /nfs/dbraw/zinc/39/82/57/170398257.db2.gz QKTIIJUVHAXOOB-UHFFFAOYSA-N 0 0 275.304 2.435 10 10 CECERN Nc1ccc(CS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000035058112 171960767 /nfs/dbraw/zinc/96/07/67/171960767.db2.gz IYIZLPGQGBMZFJ-UHFFFAOYSA-N 0 0 265.309 2.382 10 10 CECERN CCN(CC(C)C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453246 172206063 /nfs/dbraw/zinc/20/60/63/172206063.db2.gz UMNKBWRDFIFJNL-UHFFFAOYSA-N 0 0 263.341 2.082 10 10 CECERN Nc1ccc(CCS(=O)(=O)c2cccs2)cc1 ZINC000035677481 172347905 /nfs/dbraw/zinc/34/79/05/172347905.db2.gz GZOMNEPXWMTGPR-UHFFFAOYSA-N 0 0 267.375 2.347 10 10 CECERN CC(=O)c1ccc([O-])c(C[N@@H+](C)C2CCOCC2)c1 ZINC000037312780 173114525 /nfs/dbraw/zinc/11/45/25/173114525.db2.gz LELUGNZRADOZLS-UHFFFAOYSA-N 0 0 263.337 2.206 10 10 CECERN CC(C)[NH2+][C@@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000037902563 173833479 /nfs/dbraw/zinc/83/34/79/173833479.db2.gz XJQZEQZNWQERJN-CQSZACIVSA-N 0 0 250.342 2.050 10 10 CECERN C[C@H](NC(=O)COc1ccc(N)cc1)c1ccco1 ZINC000038055394 174067096 /nfs/dbraw/zinc/06/70/96/174067096.db2.gz VAYQYNAXGGMZKE-JTQLQIEISA-N 0 0 260.293 2.118 10 10 CECERN Nc1ccc(OCC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000040354220 174245482 /nfs/dbraw/zinc/24/54/82/174245482.db2.gz AOZYMMIOMGBGPE-UHFFFAOYSA-N 0 0 271.272 2.259 10 10 CECERN Nc1ccc(OCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000040354235 174245572 /nfs/dbraw/zinc/24/55/72/174245572.db2.gz RLMNVXJAKMYFDZ-UHFFFAOYSA-N 0 0 285.299 2.302 10 10 CECERN Nc1ccc(Cc2nc(-c3cccc(O)c3)n[nH]2)cc1 ZINC000072236626 176345875 /nfs/dbraw/zinc/34/58/75/176345875.db2.gz IEZOVISKCKYOGZ-UHFFFAOYSA-N 0 0 266.304 2.350 10 10 CECERN Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O ZINC000005410506 278749760 /nfs/dbraw/zinc/74/97/60/278749760.db2.gz QPAGCTACMMYJIO-UHFFFAOYSA-N 0 0 254.241 2.182 10 10 biogenic,in-vitro CECERN Nc1ccc(Nc2ccc(N3CCCC3)nn2)cc1 ZINC000026444448 279699289 /nfs/dbraw/zinc/69/92/89/279699289.db2.gz WNZJXESVLHFWNH-UHFFFAOYSA-N 0 0 255.325 2.403 10 10 CECERN CCN(CC1CC1)c1cc2c(cc1N)NC(=O)CC2 ZINC000069237184 520970230 /nfs/dbraw/zinc/97/02/30/520970230.db2.gz GLFXZLNERUMSKP-UHFFFAOYSA-N 0 0 259.353 2.390 10 10 CECERN CCOC(=O)[C@H](C)N[C@H](CC)c1ccccc1O ZINC000049368307 521214357 /nfs/dbraw/zinc/21/43/57/521214357.db2.gz IGUQKAGGNXUOPQ-CMPLNLGQSA-N 0 0 251.326 2.385 10 10 CECERN CCc1nnc(CNCc2cccc(F)c2O)s1 ZINC000290980413 522739779 /nfs/dbraw/zinc/73/97/79/522739779.db2.gz UBJJSEQDCNCZKL-UHFFFAOYSA-N 0 0 267.329 2.235 10 10 CECERN COC(=O)[C@@H](N[C@H](C)c1ccc(F)cc1O)C(C)C ZINC000062745800 523640746 /nfs/dbraw/zinc/64/07/46/523640746.db2.gz ANIMFRRYWXZFOI-RNCFNFMXSA-N 0 0 269.316 2.380 10 10 CECERN Cc1cccn(CCCOc2ccc(N)cc2)c1=O ZINC000057878860 525452149 /nfs/dbraw/zinc/45/21/49/525452149.db2.gz TWGFAYCINTUPPX-UHFFFAOYSA-N 0 0 258.321 2.208 10 10 CECERN CCN1CCC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158731044 625033171 /nfs/dbraw/zinc/03/31/71/625033171.db2.gz CQABXSRGORPTBG-GFCCVEGCSA-N 0 0 252.333 2.105 10 10 CECERN CO[C@@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1(C)C ZINC000226613518 639555382 /nfs/dbraw/zinc/55/53/82/639555382.db2.gz HYVKJLJQAFEPLH-VXGBXAGGSA-N 0 0 253.317 2.434 10 10 CECERN COc1ccc(O)c([C@H](C)NC(=O)N[C@H]2C[C@@H]2C)c1 ZINC000103516543 644752266 /nfs/dbraw/zinc/75/22/66/644752266.db2.gz PHEMSKNOVHLNBE-AUTRQRHGSA-N 0 0 264.325 2.169 10 10 CECERN CCCOc1cc(N2CCC[C@@H](O)C2)ccc1[N+](=O)[O-] ZINC000111052812 186347826 /nfs/dbraw/zinc/34/78/26/186347826.db2.gz PISMXZFCOQQWFZ-GFCCVEGCSA-N 0 0 280.324 2.345 10 10 CECERN Oc1ccc([C@@H]2CCNc3c(O)c(O)ccc32)cc1O ZINC000097758775 364519784 /nfs/dbraw/zinc/51/97/84/364519784.db2.gz SJLVXVFXUUXDJP-VIFPVBQESA-N 0 0 273.288 2.457 10 10 CECERN CCN(CC)c1ccc(CNC(=O)[C@@H](C)COC)cc1 ZINC000171454445 367546055 /nfs/dbraw/zinc/54/60/55/367546055.db2.gz OYUDXHHPLTVNQC-ZDUSSCGKSA-N 0 0 278.396 2.432 10 10 CECERN Oc1ccccc1CN1CCO[C@@H](c2nccs2)C1 ZINC000179567750 395196943 /nfs/dbraw/zinc/19/69/43/395196943.db2.gz STHMSMXMTQLLHS-CYBMUJFWSA-N 0 0 276.361 2.422 10 10 CECERN NS(=O)(=O)c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000004754099 170012108 /nfs/dbraw/zinc/01/21/08/170012108.db2.gz IPPFWRRJWLCWGK-CCEZHUSRSA-N 0 0 277.305 2.455 10 10 in-vivo CECERN CCN(CC)C(=O)[C@@H](C)OCc1ccc(N)cc1 ZINC000020390895 171179607 /nfs/dbraw/zinc/17/96/07/171179607.db2.gz WQNZXUDXCQSQAQ-LLVKDONJSA-N 0 0 250.342 2.042 10 10 CECERN CC[C@@H](C)[C@@H](C)NC(=O)COc1ccc(N)cc1 ZINC000042551070 174790192 /nfs/dbraw/zinc/79/01/92/174790192.db2.gz RUEGGNCVQULUSO-GHMZBOCLSA-N 0 0 250.342 2.198 10 10 CECERN Cn1cc(I)c2cc(O)c(O)cc21 ZINC000089203757 294245199 /nfs/dbraw/zinc/24/51/99/294245199.db2.gz QAXGPCLISFHCLQ-UHFFFAOYSA-N 0 0 289.072 2.194 10 10 CECERN CCN(c1ccc(N)cc1)[C@@H](C)C(=O)NC(C)(C)C ZINC000063114727 521489173 /nfs/dbraw/zinc/48/91/73/521489173.db2.gz FHJLOOPOSDCLFW-NSHDSACASA-N 0 0 263.385 2.398 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+][C@H]1CCC[C@@H](O)C1 ZINC000127875699 651328308 /nfs/dbraw/zinc/32/83/08/651328308.db2.gz HOLXHBFDZHNINE-WDEREUQCSA-N 0 0 255.745 2.439 10 10 CECERN COc1ccc(N(C)C[C@@H](O)COC(C)(C)C)c(OC)c1 ZINC000131846603 652473344 /nfs/dbraw/zinc/47/33/44/652473344.db2.gz UBWHXPKUIHXWDH-GFCCVEGCSA-N 0 0 297.395 2.316 10 10 CECERN CCC[C@H](NCc1ccccc1O)C(=O)OCC ZINC000083385010 178391619 /nfs/dbraw/zinc/39/16/19/178391619.db2.gz BHQNIBOTZNHXOQ-LBPRGKRZSA-N 0 0 251.326 2.214 10 10 CECERN [NH3+][C@@H](CF)c1c([O-])c(F)ccc1Br ZINC000238572066 344606680 /nfs/dbraw/zinc/60/66/80/344606680.db2.gz JNGHSSOULYHHPF-LURJTMIESA-N 0 0 252.058 2.263 10 10 CECERN O=c1c(O)ccc2c(-c3ccc(O)c(O)c3)c[nH]cc1-2 ZINC000100389411 185714310 /nfs/dbraw/zinc/71/43/10/185714310.db2.gz PSIBMXUCEMPDKA-UHFFFAOYSA-N 0 0 269.256 2.264 10 10 CECERN C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc(F)ccc1O ZINC000180160334 368369649 /nfs/dbraw/zinc/36/96/49/368369649.db2.gz VSHLZTVFUMXMFV-BXUZGUMPSA-N 0 0 264.344 2.200 10 10 CECERN COC(=O)[C@]1(C)CCCN1Cc1cc(F)ccc1O ZINC000189994397 369586582 /nfs/dbraw/zinc/58/65/82/369586582.db2.gz YTLRYMSXRCGXMV-AWEZNQCLSA-N 0 0 267.300 2.059 10 10 CECERN CCOc1cccc(CN2CCCC[C@H]2C(=O)OC)c1O ZINC000122285884 394811549 /nfs/dbraw/zinc/81/15/49/394811549.db2.gz SOMYQVOZLVJKLU-ZDUSSCGKSA-N 0 0 293.363 2.318 10 10 CECERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000126591027 394847054 /nfs/dbraw/zinc/84/70/54/394847054.db2.gz ZKXZWRYBVAUBND-SWLSCSKDSA-N 0 0 271.364 2.270 10 10 CECERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000190707799 400294458 /nfs/dbraw/zinc/29/44/58/400294458.db2.gz HZYPHKNQMNGCEH-AAEUAGOBSA-N 0 0 294.370 2.323 10 10 CECERN Cc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)c(C)c1 ZINC000010121467 170398264 /nfs/dbraw/zinc/39/82/64/170398264.db2.gz ZFJFOQJXQLWABM-UHFFFAOYSA-N 0 0 275.304 2.435 10 10 CECERN Nc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1 ZINC000019843537 170891704 /nfs/dbraw/zinc/89/17/04/170891704.db2.gz COJWTPQVVPJOTC-UHFFFAOYSA-N 0 0 286.287 2.015 10 10 CECERN C[C@H](Sc1nncs1)C(=O)Nc1ccc(N)cc1 ZINC000019846492 170895337 /nfs/dbraw/zinc/89/53/37/170895337.db2.gz OGOLCAWVSUFBAP-ZETCQYMHSA-N 0 0 280.378 2.240 10 10 CECERN CCC(CC)NC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422551 171189322 /nfs/dbraw/zinc/18/93/22/171189322.db2.gz FWEJMYUJCHEAMH-LLVKDONJSA-N 0 0 263.385 2.398 10 10 CECERN CCCCCN(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000035453252 172205949 /nfs/dbraw/zinc/20/59/49/172205949.db2.gz LYMPGGPNLWEDAD-UHFFFAOYSA-N 0 0 263.341 2.226 10 10 CECERN C[C@H]1CCC[C@H](NS(=O)(=O)Cc2ccc(N)cc2)C1 ZINC000037254533 173065400 /nfs/dbraw/zinc/06/54/00/173065400.db2.gz ACBZPKLIZSXFRR-FZMZJTMJSA-N 0 0 282.409 2.267 10 10 CECERN Nc1ccc(OC[C@H]2COc3ccccc3O2)cc1 ZINC000038055583 174066787 /nfs/dbraw/zinc/06/67/87/174066787.db2.gz VZCITDDMTBQBLN-ZDUSSCGKSA-N 0 0 257.289 2.488 10 10 CECERN O=C([C@@H]1CCCO1)N1CCc2cc(N3CCCC3)ccc21 ZINC000041121251 174486644 /nfs/dbraw/zinc/48/66/44/174486644.db2.gz UMPOFEPCBSMDHC-INIZCTEOSA-N 0 0 286.375 2.355 10 10 CECERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C1CCOCC1 ZINC000226615610 329262497 /nfs/dbraw/zinc/26/24/97/329262497.db2.gz NQKFTUZZHPAHHX-SNVBAGLBSA-N 0 0 253.317 2.436 10 10 CECERN CCOC(=O)c1ccc(NCCc2ccc(N)cc2)nc1 ZINC000040675788 521519734 /nfs/dbraw/zinc/51/97/34/521519734.db2.gz ILUJQHRGWKZQGE-UHFFFAOYSA-N 0 0 285.347 2.495 10 10 CECERN CCc1nnc(CN(C)c2ccc(OC)cc2OC)n1C ZINC000131842582 522726916 /nfs/dbraw/zinc/72/69/16/522726916.db2.gz HYXAUXALTCDIJA-UHFFFAOYSA-N 0 0 290.367 2.031 10 10 CECERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])c1nnc2ccccn21 ZINC000164962041 639408925 /nfs/dbraw/zinc/40/89/25/639408925.db2.gz JAHHYJZAFFXLEU-SNVBAGLBSA-N 0 0 286.310 2.425 10 10 CECERN C[NH+](C)[C@@H]1CCN(Cc2cccc(Br)c2[O-])C1 ZINC000134170091 652785368 /nfs/dbraw/zinc/78/53/68/652785368.db2.gz DNDGSXPQQRZEHP-LLVKDONJSA-N 0 0 299.212 2.291 10 10 CECERN CNC(=O)c1cc(Oc2ccc(N)cc2)ccc1OC ZINC000113417068 344277029 /nfs/dbraw/zinc/27/70/29/344277029.db2.gz AWRSJUZJLQWBJA-UHFFFAOYSA-N 0 0 272.304 2.429 10 10 CECERN CN(Cc1ccccc1)c1ccc2c(c1)N(C)C(=O)[C@H]2N ZINC000131337701 344357315 /nfs/dbraw/zinc/35/73/15/344357315.db2.gz RAJKQSRSKCVICD-INIZCTEOSA-N 0 0 281.359 2.299 10 10 CECERN Cc1n[nH]c(C)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000255983296 344646592 /nfs/dbraw/zinc/64/65/92/344646592.db2.gz KKPHFIPMPPMADM-UHFFFAOYSA-N 0 0 279.325 2.089 10 10 CECERN COCCN1C(=O)[C@@H](c2ccccc2)SC1=S ZINC000584630473 344969514 /nfs/dbraw/zinc/96/95/14/344969514.db2.gz FDNMYAYYFNKRQU-SNVBAGLBSA-N 0 0 267.375 2.234 10 10 CECERN O=C1NC(=S)SC1=CNc1ccccc1F ZINC000618255057 348907954 /nfs/dbraw/zinc/90/79/54/348907954.db2.gz OLBFVGFPQJZYAW-YVMONPNESA-N 0 0 254.311 2.227 10 10 CECERN CCCOc1cc(N(CCOC)CCOC)ccc1N ZINC000111050087 186348040 /nfs/dbraw/zinc/34/80/40/186348040.db2.gz DCPVXIQCFBMNPD-UHFFFAOYSA-N 0 0 282.384 2.157 10 10 CECERN CCC[C@@H](C(=O)N(C)Cc1ccccc1O)[NH+](C)C ZINC000136461417 366513878 /nfs/dbraw/zinc/51/38/78/366513878.db2.gz PFJWZOCVOYKGBH-ZDUSSCGKSA-N 0 0 264.369 2.081 10 10 CECERN COc1cc(O)c2c(c1)C(=O)c1c(O)cc(C)cc1C2=O ZINC000014814149 361460575 /nfs/dbraw/zinc/46/05/75/361460575.db2.gz LLZYZGMVXFGQAY-UHFFFAOYSA-N 0 0 284.267 2.190 10 10 CECERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccccc1O ZINC000189364559 369505010 /nfs/dbraw/zinc/50/50/10/369505010.db2.gz DLPGQXLHNNGUAO-AAEUAGOBSA-N 0 0 263.337 2.166 10 10 CECERN CCn1cc([C@H]2CN(Cc3ccccc3O)CCO2)cn1 ZINC000191695927 369733671 /nfs/dbraw/zinc/73/36/71/369733671.db2.gz YOHNQVLVHGEADX-MRXNPFEDSA-N 0 0 287.363 2.182 10 10 CECERN [N-]=[N+]=NC1=C(Cl)C(=O)N(Cc2ccccc2)[C@@H]1O ZINC000575421672 400608864 /nfs/dbraw/zinc/60/88/64/400608864.db2.gz BNCAGOFBQJHXSI-LLVKDONJSA-N 0 0 264.672 2.108 10 10 CECERN Nc1ccc(OCCS(=O)(=O)c2cccs2)cc1 ZINC000035058058 171961065 /nfs/dbraw/zinc/96/10/65/171961065.db2.gz XUFHDACFZUKLNS-UHFFFAOYSA-N 0 0 283.374 2.183 10 10 CECERN Nc1ccc(CCNC(=O)C2[C@@H]3CCCC[C@H]23)cc1 ZINC000132694371 260505187 /nfs/dbraw/zinc/50/51/87/260505187.db2.gz FEUPAWWKXFSJKT-YIONKMFJSA-N 0 0 258.365 2.364 10 10 CECERN COc1c(O)c(C)cc2c1C(=O)c1ccccc1C2=O ZINC000006070310 277364946 /nfs/dbraw/zinc/36/49/46/277364946.db2.gz WCRMDMYSQWZTSF-UHFFFAOYSA-N 0 0 268.268 2.485 10 10 biogenic,in-vitro CECERN CC(C)CC(=O)NC(=S)Nc1ccc(N)cc1 ZINC000226237724 278717085 /nfs/dbraw/zinc/71/70/85/278717085.db2.gz XOQDGCVWOFQZDD-UHFFFAOYSA-N 0 0 251.355 2.128 10 10 CECERN Cc1nn(C)cc1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002751918 279211254 /nfs/dbraw/zinc/21/12/54/279211254.db2.gz ZELXKJYENMRDQL-YHYXMXQVSA-N 0 0 281.406 2.338 10 10 CECERN CCOCCC(=O)N(CC)Cc1ccc(N)cc1 ZINC000053732589 521673188 /nfs/dbraw/zinc/67/31/88/521673188.db2.gz AVMFLRNIDHHMGU-UHFFFAOYSA-N 0 0 250.342 2.044 10 10 CECERN CN(C[C@H]1CCCCO1)c1cc2c(cc1N)NC(=O)CC2 ZINC000048947479 523111906 /nfs/dbraw/zinc/11/19/06/523111906.db2.gz JNFQGEUMEQPNMI-GFCCVEGCSA-N 0 0 289.379 2.159 10 10 CECERN COc1ccc(N(C)C(=O)Cc2ccc(N)cc2)cc1 ZINC000049968188 524343362 /nfs/dbraw/zinc/34/33/62/524343362.db2.gz XLURJAWCHBFNSQ-UHFFFAOYSA-N 0 0 270.332 2.483 10 10 CECERN Nc1cc2c(cc1N1CCCSCC1)CCC(=O)N2 ZINC000048896107 527463050 /nfs/dbraw/zinc/46/30/50/527463050.db2.gz WNERRSWIYWXEKG-UHFFFAOYSA-N 0 0 277.393 2.097 10 10 CECERN NC(=O)COc1ccc(NCc2cccc(F)c2O)cc1 ZINC000164975131 639408943 /nfs/dbraw/zinc/40/89/43/639408943.db2.gz KPRNPVLLAAQBCI-UHFFFAOYSA-N 0 0 290.294 2.008 10 10 CECERN CO[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])C1(C)C ZINC000226613535 639556001 /nfs/dbraw/zinc/55/60/01/639556001.db2.gz HYVKJLJQAFEPLH-RYUDHWBXSA-N 0 0 253.317 2.434 10 10 CECERN Cn1c(CSc2nccs2)nnc1C1CC1 ZINC000130654543 652305914 /nfs/dbraw/zinc/30/59/14/652305914.db2.gz CWWXUKOLQULVGT-UHFFFAOYSA-N 0 0 252.368 2.441 10 10 CECERN C[NH+](C)[C@H]1CCN(Cc2cccc(Br)c2[O-])C1 ZINC000134170289 652785950 /nfs/dbraw/zinc/78/59/50/652785950.db2.gz DNDGSXPQQRZEHP-NSHDSACASA-N 0 0 299.212 2.291 10 10 CECERN O=C1CCCC[C@@H]1OCCc1ccc(O)c(O)c1 ZINC000222923973 344541272 /nfs/dbraw/zinc/54/12/72/344541272.db2.gz MVDONOSMFUGMBY-AWEZNQCLSA-N 0 0 250.294 2.169 10 10 CECERN [NH3+][C@@H](CF)c1cc(Br)cc(F)c1[O-] ZINC000238572370 344606788 /nfs/dbraw/zinc/60/67/88/344606788.db2.gz WNRLBBCNAVDFEI-ZETCQYMHSA-N 0 0 252.058 2.263 10 10 CECERN CC(=O)NC1=NC(=O)C(=CNc2ccc(Cl)cc2)S1 ZINC000618255035 348908106 /nfs/dbraw/zinc/90/81/06/348908106.db2.gz NRUKFKRCZFIIBF-POHAHGRESA-N 0 0 295.751 2.359 10 10 CECERN CCCOc1cc(N(CC)CC(=O)NCC)ccc1N ZINC000111053295 186348121 /nfs/dbraw/zinc/34/81/21/186348121.db2.gz CAQNVVVXDBCPKO-UHFFFAOYSA-N 0 0 279.384 2.020 10 10 CECERN CCOc1cccc(CN2CCC[C@@]2(C)C(=O)OC)c1O ZINC000189989755 369586552 /nfs/dbraw/zinc/58/65/52/369586552.db2.gz IDAOXDBQFCTGOS-INIZCTEOSA-N 0 0 293.363 2.318 10 10 CECERN CC1CCN(CC[NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000158733484 395052714 /nfs/dbraw/zinc/05/27/14/395052714.db2.gz UOOMWHDNBQZFPO-UHFFFAOYSA-N 0 0 266.360 2.353 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCc1nccs1 ZINC000158766528 395053851 /nfs/dbraw/zinc/05/38/51/395053851.db2.gz LBVZMSJEJFFFLQ-UHFFFAOYSA-N 0 0 252.314 2.320 10 10 CECERN CCN(CC)C(=O)[C@H](C)OCc1ccc(N)cc1 ZINC000020390899 171179398 /nfs/dbraw/zinc/17/93/98/171179398.db2.gz WQNZXUDXCQSQAQ-NSHDSACASA-N 0 0 250.342 2.042 10 10 CECERN COC(=O)[C@H](CC(C)C)NCc1cc(C)ccc1O ZINC000071407466 176156141 /nfs/dbraw/zinc/15/61/41/176156141.db2.gz BCAJTHYJNKLRCP-ZDUSSCGKSA-N 0 0 265.353 2.378 10 10 CECERN Nc1ccc(Cc2nc(-c3ccc(O)cc3)n[nH]2)cc1 ZINC000072236627 176345639 /nfs/dbraw/zinc/34/56/39/176345639.db2.gz RGJCYAKEKZBGCV-UHFFFAOYSA-N 0 0 266.304 2.350 10 10 CECERN CC(C)[C@@H](O)CC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000162857867 261295927 /nfs/dbraw/zinc/29/59/27/261295927.db2.gz SINFEAWCKYCBIU-INIZCTEOSA-N 0 0 291.391 2.294 10 10 CECERN CCn1c(C)nc([N+](=O)[O-])c1NCCc1ccc(N)cc1 ZINC000261788882 327294772 /nfs/dbraw/zinc/29/47/72/327294772.db2.gz XQSYCZZNNJBPHU-UHFFFAOYSA-N 0 0 289.339 2.356 10 10 CECERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000075978533 524848040 /nfs/dbraw/zinc/84/80/40/524848040.db2.gz LUGNJUFJRLERMV-WFASDCNBSA-N 0 0 273.380 2.494 10 10 CECERN C[C@H]1C[C@@H]1NC(=O)NCCCSc1nccs1 ZINC000154565165 640924413 /nfs/dbraw/zinc/92/44/13/640924413.db2.gz FQZRWIWUBNCRBR-IUCAKERBSA-N 0 0 271.411 2.333 10 10 CECERN COC(=O)[C@H]1CCCN1Cc1cc(Cl)ccc1O ZINC000124777050 649738241 /nfs/dbraw/zinc/73/82/41/649738241.db2.gz SGGQFPMKLBAVCU-LLVKDONJSA-N 0 0 269.728 2.183 10 10 CECERN CN1C(=O)c2ccc(Nc3ccc(N)cc3)cc2C1=O ZINC000034964451 361801609 /nfs/dbraw/zinc/80/16/09/361801609.db2.gz JRPLIAXFAQLICQ-UHFFFAOYSA-N 0 0 267.288 2.238 10 10 CECERN C[C@@H]1CN(Cc2cccc(Cl)c2[O-])C[C@H]1[NH+](C)C ZINC000252781414 371478460 /nfs/dbraw/zinc/47/84/60/371478460.db2.gz UMDTUXBEHIIFAE-ZWNOBZJWSA-N 0 0 268.788 2.428 10 10 CECERN COc1ccc(NC(=O)COCc2ccc(N)cc2)cc1 ZINC000019967324 170949082 /nfs/dbraw/zinc/94/90/82/170949082.db2.gz ARTIVERUODXWHF-UHFFFAOYSA-N 0 0 286.331 2.433 10 10 CECERN C[C@H](NC(=O)CCc1ccc(N)cc1)c1ccncc1 ZINC000038051697 174063409 /nfs/dbraw/zinc/06/34/09/174063409.db2.gz INGBIDSXFXAVPU-LBPRGKRZSA-N 0 0 269.348 2.474 10 10 CECERN Cc1ccsc1C(=O)NCCOc1ccc(N)cc1 ZINC000038079567 174089445 /nfs/dbraw/zinc/08/94/45/174089445.db2.gz RREHLRUJQKLGHR-UHFFFAOYSA-N 0 0 276.361 2.448 10 10 CECERN Cc1cccc(C(=O)C(=O)c2ccc3c(c2)OCO3)n1 ZINC000201507827 419457296 /nfs/dbraw/zinc/45/72/96/419457296.db2.gz LPAPKMWNCWXGCP-UHFFFAOYSA-N 0 0 269.256 2.184 10 10 CECERN C[C@H](C(=O)Nc1ccc(N)cc1)[S@@](=O)C1CCCC1 ZINC000062830423 526139926 /nfs/dbraw/zinc/13/99/26/526139926.db2.gz BQWXAPDUZYLPGV-DGIBIBHMSA-N 0 0 280.393 2.287 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@@H](CO)C1CCCC1 ZINC000290961931 527609513 /nfs/dbraw/zinc/60/95/13/527609513.db2.gz RQYQVUNXQLYBJJ-ZDUSSCGKSA-N 0 0 253.317 2.172 10 10 CECERN CCn1c(C)nnc1CN[C@@H](C)c1cc(OC)ccc1O ZINC000182336466 628154062 /nfs/dbraw/zinc/15/40/62/628154062.db2.gz DNNQRZYMYCCXOX-JTQLQIEISA-N 0 0 290.367 2.171 10 10 CECERN NC(=O)Cc1ccc(NCc2cccc(F)c2O)cc1 ZINC000164987505 639409990 /nfs/dbraw/zinc/40/99/90/639409990.db2.gz QGVLJRPCZIOGOK-UHFFFAOYSA-N 0 0 274.295 2.171 10 10 CECERN NC(=O)COc1cccc(NCc2cccc(F)c2O)c1 ZINC000164983658 639410364 /nfs/dbraw/zinc/41/03/64/639410364.db2.gz ZUKPYXRNZKWWOO-UHFFFAOYSA-N 0 0 290.294 2.008 10 10 CECERN NC(=O)c1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616690524 348561852 /nfs/dbraw/zinc/56/18/52/348561852.db2.gz OXOJRTDCWKNAIL-AWEZNQCLSA-N 0 0 253.305 2.364 10 10 CECERN CNc1ccccc1C(=O)NCc1ccc(N)cc1 ZINC000091352059 180137744 /nfs/dbraw/zinc/13/77/44/180137744.db2.gz NVQQXAYHRBKMPX-UHFFFAOYSA-N 0 0 255.321 2.241 10 10 CECERN Oc1cc(OC(F)F)cc(Br)c1O ZINC000575681003 366327346 /nfs/dbraw/zinc/32/73/46/366327346.db2.gz VFFOGJXCQWDIMA-UHFFFAOYSA-N 0 0 255.014 2.462 10 10 CECERN COc1c(CN(C)Cc2ccccc2O)c(C)nn1C ZINC000091974455 364072539 /nfs/dbraw/zinc/07/25/39/364072539.db2.gz OIGNRUGTRAVDFH-UHFFFAOYSA-N 0 0 275.352 2.075 10 10 CECERN Cc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)o1 ZINC000041078280 292040234 /nfs/dbraw/zinc/04/02/34/292040234.db2.gz XQHPPEIWHGKVSP-YWSDZNPGSA-N 0 0 257.249 2.038 10 10 CECERN COc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000005339636 170087471 /nfs/dbraw/zinc/08/74/71/170087471.db2.gz LXLSOGUOWDOXMC-UHFFFAOYSA-N 0 0 254.241 2.176 10 10 CECERN Nc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1 ZINC000020373239 171169166 /nfs/dbraw/zinc/16/91/66/171169166.db2.gz UMUQELISEMGLHM-UHFFFAOYSA-N 0 0 261.712 2.498 10 10 CECERN C[C@H](OCc1ccc(N)cc1)C(=O)N1CCCCC1 ZINC000020390892 171179611 /nfs/dbraw/zinc/17/96/11/171179611.db2.gz ZWFLCWFFMULCCW-LBPRGKRZSA-N 0 0 262.353 2.186 10 10 CECERN O=C(Cc1cccs1)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000021024278 171290883 /nfs/dbraw/zinc/29/08/83/171290883.db2.gz UECPKNYBLQXYQV-UHFFFAOYSA-N 0 0 299.355 2.157 10 10 CECERN C[C@H]1CCCC[C@H]1NC(=O)COc1ccc(N)cc1 ZINC000038055377 174066754 /nfs/dbraw/zinc/06/67/54/174066754.db2.gz OPSAOJQQKFKQBU-SMDDNHRTSA-N 0 0 262.353 2.343 10 10 CECERN O=c1[nH]cc(-c2cc(O)c(O)c(O)c2)c2c(O)cccc12 ZINC000038439282 174141599 /nfs/dbraw/zinc/14/15/99/174141599.db2.gz INSDTWMEIVRIJV-UHFFFAOYSA-N 0 0 285.255 2.018 10 10 CECERN CC(C)(C)C(=O)NC(=S)Nc1ccc(N)cc1 ZINC000226237746 278285349 /nfs/dbraw/zinc/28/53/49/278285349.db2.gz IHOJVJAQGHPCLN-UHFFFAOYSA-N 0 0 251.355 2.128 10 10 CECERN CCOC(=O)[C@@H](C)N[C@@H](CC)c1ccccc1O ZINC000049368310 521027727 /nfs/dbraw/zinc/02/77/27/521027727.db2.gz IGUQKAGGNXUOPQ-PWSUYJOCSA-N 0 0 251.326 2.385 10 10 CECERN Cc1nc(N)sc1C(=O)N(C)Cc1ccccc1O ZINC000055174168 526954424 /nfs/dbraw/zinc/95/44/24/526954424.db2.gz YCGXCKJUYHRGGZ-UHFFFAOYSA-N 0 0 277.349 2.012 10 10 CECERN C[C@@H]([NH2+]Cc1cccc(Br)c1[O-])[C@H](C)O ZINC000309033951 624447664 /nfs/dbraw/zinc/44/76/64/624447664.db2.gz GWBVUUFWRLJTLW-SFYZADRCSA-N 0 0 274.158 2.014 10 10 CECERN NC(=O)c1ccc(NCc2cccc(F)c2O)cc1 ZINC000083439274 642070304 /nfs/dbraw/zinc/07/03/04/642070304.db2.gz HYZCTPVXBHQCRB-UHFFFAOYSA-N 0 0 260.268 2.242 10 10 CECERN [NH3+][C@@H](CCO)c1cc(Cl)cc(Br)c1[O-] ZINC000044232962 362150875 /nfs/dbraw/zinc/15/08/75/362150875.db2.gz XYRLYPDQPFUYSM-QMMMGPOBSA-N 0 0 280.549 2.190 10 10 CECERN O=C1CC(=O)N[C@](c2ccsc2)(c2ccccc2O)C1 ZINC000584623920 344967740 /nfs/dbraw/zinc/96/77/40/344967740.db2.gz HKMUFOBLFIUPJP-OAHLLOKOSA-N 0 0 287.340 2.176 10 10 CECERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000170808093 367420640 /nfs/dbraw/zinc/42/06/40/367420640.db2.gz SCXPOJCRCIWWGL-SKDRFNHKSA-N 0 0 265.332 2.099 10 10 CECERN CCC(C)(C)NC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000020387838 171177695 /nfs/dbraw/zinc/17/76/95/171177695.db2.gz KGEMROYBCFRUNY-JTQLQIEISA-N 0 0 250.342 2.341 10 10 CECERN Nc1ccc(Cn2ncc3ccccc3c2=O)cc1 ZINC000022161270 171364145 /nfs/dbraw/zinc/36/41/45/171364145.db2.gz JWCVPLCVEPSVLF-UHFFFAOYSA-N 0 0 251.289 2.027 10 10 CECERN Nc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 ZINC000022214988 171375419 /nfs/dbraw/zinc/37/54/19/171375419.db2.gz MZYRXJJATJDUMU-UHFFFAOYSA-N 0 0 281.359 2.266 10 10 CECERN CCOc1cncc(NCCc2ccc(N)cc2)n1 ZINC000071176137 260160096 /nfs/dbraw/zinc/16/00/96/260160096.db2.gz POEBWSRGFUKCKQ-UHFFFAOYSA-N 0 0 258.325 2.112 10 10 CECERN N[C@@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000095932144 295326678 /nfs/dbraw/zinc/32/66/78/295326678.db2.gz CMAVAWNMKRATEG-FRTIYWTKSA-N 0 0 269.268 2.499 10 10 CECERN CCC[C@@H](CCO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226612329 329262371 /nfs/dbraw/zinc/26/23/71/329262371.db2.gz WSWSSFJRDRLNHP-NSHDSACASA-N 0 0 255.333 2.420 10 10 CECERN Nc1ccc(CC(=O)N2C[C@@H]3CCCC[C@@H]3C2)cc1 ZINC000237896194 333381902 /nfs/dbraw/zinc/38/19/02/333381902.db2.gz YPFBFFJJKPQSSJ-OKILXGFUSA-N 0 0 258.365 2.460 10 10 CECERN CN(C)C1(C[NH2+]Cc2cccc(F)c2[O-])CCCC1 ZINC000158836433 524037293 /nfs/dbraw/zinc/03/72/93/524037293.db2.gz AHRYNQGHMYNGCW-UHFFFAOYSA-N 0 0 266.360 2.495 10 10 CECERN COc1cccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)c1 ZINC000096468686 625550950 /nfs/dbraw/zinc/55/09/50/625550950.db2.gz RSAMSDMLBHQSIX-WYBTUVDMSA-N 0 0 283.287 2.146 10 10 CECERN COc1ccc(N(C)C[C@H](O)COC(C)(C)C)c(OC)c1 ZINC000131846828 652473351 /nfs/dbraw/zinc/47/33/51/652473351.db2.gz UBWHXPKUIHXWDH-LBPRGKRZSA-N 0 0 297.395 2.316 10 10 CECERN CCN(CC)C(=O)[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000032121918 343411108 /nfs/dbraw/zinc/41/11/08/343411108.db2.gz KEZAAKFYQNRKRS-ZDUSSCGKSA-N 0 0 275.396 2.354 10 10 CECERN CCCOc1cc(N2CCC(CC(N)=O)CC2)ccc1N ZINC000111053501 186348122 /nfs/dbraw/zinc/34/81/22/186348122.db2.gz CAECBZMSFQVLLC-UHFFFAOYSA-N 0 0 291.395 2.149 10 10 CECERN C[C@H]1OCCC[C@H]1C(=O)N(C)Cc1ccccc1O ZINC000189364494 291197512 /nfs/dbraw/zinc/19/75/12/291197512.db2.gz DLPGQXLHNNGUAO-DGCLKSJQSA-N 0 0 263.337 2.166 10 10 CECERN COc1c(CN(C)c2ccc3c(c2)OCO3)c(C)nn1C ZINC000180761657 368394604 /nfs/dbraw/zinc/39/46/04/368394604.db2.gz HSGUVKVGZLWGIV-UHFFFAOYSA-N 0 0 289.335 2.102 10 10 CECERN O=C(c1cccc(O)c1O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000185652699 368837471 /nfs/dbraw/zinc/83/74/71/368837471.db2.gz BIARTYLJOWHEOX-LBPRGKRZSA-N 0 0 287.319 2.188 10 10 CECERN CC(C)(C)OC(=O)NCC[NH2+]Cc1cccc(F)c1[O-] ZINC000226619423 370349241 /nfs/dbraw/zinc/34/92/41/370349241.db2.gz JIWCWPWVFGVXLW-UHFFFAOYSA-N 0 0 284.331 2.146 10 10 CECERN C[C@H](Oc1ccc(N)cc1)C(=O)NC1CCCCC1 ZINC000020387802 171177459 /nfs/dbraw/zinc/17/74/59/171177459.db2.gz LYPOFCVBCHGSCD-NSHDSACASA-N 0 0 262.353 2.485 10 10 CECERN Nc1ccc(NC(=O)Cn2cnc3ccccc32)cc1 ZINC000022170960 171368138 /nfs/dbraw/zinc/36/81/38/171368138.db2.gz YYMCXDMWVJNGKM-UHFFFAOYSA-N 0 0 266.304 2.257 10 10 CECERN Nc1ccc(NC(=O)OC[C@H]2CCCCO2)cc1 ZINC000035408339 172178835 /nfs/dbraw/zinc/17/88/35/172178835.db2.gz QJCRCXQGVPYHMD-GFCCVEGCSA-N 0 0 250.298 2.386 10 10 CECERN C[C@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1 ZINC000035691847 172360627 /nfs/dbraw/zinc/36/06/27/172360627.db2.gz FPFWCKRAHXLGTL-NSHDSACASA-N 0 0 255.321 2.084 10 10 CECERN Nc1ccc2c(ccn2CC(=O)NC2CCCC2)c1 ZINC000037371592 173160550 /nfs/dbraw/zinc/16/05/50/173160550.db2.gz JTCFOSATSHWHDA-UHFFFAOYSA-N 0 0 257.337 2.282 10 10 CECERN Nc1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000038055628 174067220 /nfs/dbraw/zinc/06/72/20/174067220.db2.gz WMJGELSGRYBNHH-UHFFFAOYSA-N 0 0 267.288 2.084 10 10 CECERN C[C@@H](C[NH2+]Cc1cccc(F)c1[O-])N(C)C1CC1 ZINC000226607804 278283471 /nfs/dbraw/zinc/28/34/71/278283471.db2.gz AFVDLHKZIXZFJZ-JTQLQIEISA-N 0 0 252.333 2.104 10 10 CECERN CC(C)(C)C[C@@H](O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226609367 329262364 /nfs/dbraw/zinc/26/23/64/329262364.db2.gz FZRBIQDZKMIUHX-LLVKDONJSA-N 0 0 255.333 2.418 10 10 CECERN Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1cccc(F)c1[O-] ZINC000164991724 331305663 /nfs/dbraw/zinc/30/56/63/331305663.db2.gz KBCOFZRLEHUXLW-ZDUSSCGKSA-N 0 0 275.327 2.432 10 10 CECERN COC(=O)[C@H](N[C@H](C)c1ccc(F)cc1O)C(C)C ZINC000062745801 523931945 /nfs/dbraw/zinc/93/19/45/523931945.db2.gz ANIMFRRYWXZFOI-NOZJJQNGSA-N 0 0 269.316 2.380 10 10 CECERN Cc1ccc(OCc2cn3ccccc3n2)c(N)n1 ZINC000050440923 525445386 /nfs/dbraw/zinc/44/53/86/525445386.db2.gz OQADRRAEKPGQHI-UHFFFAOYSA-N 0 0 254.293 2.199 10 10 CECERN Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(N)cc2)o1 ZINC000051037729 526388204 /nfs/dbraw/zinc/38/82/04/526388204.db2.gz MLAQRNGHAQIBFR-ZETCQYMHSA-N 0 0 278.337 2.080 10 10 CECERN O=C1NC(=S)C(=Cc2cc(O)ccc2O)S1 ZINC000095553343 185008085 /nfs/dbraw/zinc/00/80/85/185008085.db2.gz JSVMJPILVPWINI-YWEYNIOJSA-N 0 0 253.304 2.223 10 10 CECERN CC(C)(C)OC(=O)NC[C@H]1CNc2ccccc2N1 ZINC000044029028 362150030 /nfs/dbraw/zinc/15/00/30/362150030.db2.gz KGQGKBCKQKQLCY-SNVBAGLBSA-N 0 0 263.341 2.417 10 10 CECERN CN1C(=O)c2ccc(Oc3ccc(N)cc3)cc2C1=O ZINC000059717195 343654073 /nfs/dbraw/zinc/65/40/73/343654073.db2.gz LKVYVXGEQAAQLI-UHFFFAOYSA-N 0 0 268.272 2.287 10 10 CECERN CCCc1ccccc1N=Nc1c(N)nc(N)nc1N ZINC000584623269 344967719 /nfs/dbraw/zinc/96/77/19/344967719.db2.gz NIKQKFDIIUMWCZ-FMQUCBEESA-N 0 0 271.328 2.252 10 10 CECERN C[C@H](NCc1cscn1)c1cc(O)ccc1O ZINC000104435113 186001576 /nfs/dbraw/zinc/00/15/76/186001576.db2.gz ZESGXZVVTHOEKH-QMMMGPOBSA-N 0 0 250.323 2.405 10 10 CECERN COc1cccc2c1C(=O)c1c(O)c(C)ccc1C2=O ZINC000013334409 361426726 /nfs/dbraw/zinc/42/67/26/361426726.db2.gz NGMVQANAAHWVBH-UHFFFAOYSA-N 0 0 268.268 2.485 10 10 CECERN NS(=O)(=O)c1ccc(Sc2nccs2)s1 ZINC000211827631 189688694 /nfs/dbraw/zinc/68/86/94/189688694.db2.gz FTCRYNNCNPLMAK-UHFFFAOYSA-N 0 0 278.405 2.003 10 10 CECERN CCCOc1cc(N2C[C@H]3CC[C@@H](C2)O3)ccc1N ZINC000090906114 135066094 /nfs/dbraw/zinc/06/60/94/135066094.db2.gz BUSMTKHOEUCJRV-BETUJISGSA-N 0 0 262.353 2.425 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+]C[C@H]1CCC[C@H]1O ZINC000124849833 394839746 /nfs/dbraw/zinc/83/97/46/394839746.db2.gz WQJAUNNIOAANEU-BXKDBHETSA-N 0 0 255.745 2.296 10 10 CECERN [N-]=[N+]=NC1=C(Cl)C(=O)N(CCc2ccccc2)[C@@H]1O ZINC000575421714 400608841 /nfs/dbraw/zinc/60/88/41/400608841.db2.gz CNRBELBRYSWLEU-GFCCVEGCSA-N 0 0 278.699 2.150 10 10 CECERN CCOC(=O)c1cccc(N2C(=O)CSC2=S)c1 ZINC000005710552 170131573 /nfs/dbraw/zinc/13/15/73/170131573.db2.gz LBURTEDRTXJQJI-UHFFFAOYSA-N 0 0 281.358 2.228 10 10 CECERN CC(C)CCNC(=O)[C@H](C)N(C)c1ccc(N)cc1 ZINC000020422554 171189403 /nfs/dbraw/zinc/18/94/03/171189403.db2.gz KIGIKSBTSLLBJF-LBPRGKRZSA-N 0 0 263.385 2.256 10 10 CECERN CCC(CC)NC(=O)[C@H](C)N(C)c1ccc(N)cc1 ZINC000020422552 171189498 /nfs/dbraw/zinc/18/94/98/171189498.db2.gz FWEJMYUJCHEAMH-NSHDSACASA-N 0 0 263.385 2.398 10 10 CECERN C[C@@H]([NH3+])c1ccc(C(=O)Nc2ccncc2)cc1O ZINC000039073331 174162603 /nfs/dbraw/zinc/16/26/03/174162603.db2.gz WPEYXEBZTVBZQI-SECBINFHSA-N 0 0 257.293 2.059 10 10 CECERN CCCCOC[C@@H](O)CN(C)c1ccc(OC)cc1OC ZINC000195199410 520799851 /nfs/dbraw/zinc/79/98/51/520799851.db2.gz CWNJEGHWJLKMDF-ZDUSSCGKSA-N 0 0 297.395 2.318 10 10 CECERN C[C@@H]1CC[C@H](C(=O)NCc2ccc(N3CCCC3)cc2)O1 ZINC000178057884 625935048 /nfs/dbraw/zinc/93/50/48/625935048.db2.gz NKMYOQQTNAIPBN-CZUORRHYSA-N 0 0 288.391 2.471 10 10 CECERN C[C@@H]1CC[C@H](C(=O)NCc2ccc(N(C)C)c(F)c2)O1 ZINC000151092864 639198144 /nfs/dbraw/zinc/19/81/44/639198144.db2.gz AFOHGUSHUPYHFT-QMTHXVAHSA-N 0 0 280.343 2.075 10 10 CECERN CC(C)(C)OC(=O)N1CC([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000226613425 639556276 /nfs/dbraw/zinc/55/62/76/639556276.db2.gz NQQFVLIYSZXYOY-UHFFFAOYSA-N 0 0 296.342 2.240 10 10 CECERN Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1N ZINC000043570039 362147165 /nfs/dbraw/zinc/14/71/65/362147165.db2.gz UCGQWEDBGOYBPF-UHFFFAOYSA-N 0 0 252.273 2.378 10 10 CECERN COc1cc(Br)c([O-])c([C@@H]([NH3+])CF)c1 ZINC000238450479 344606793 /nfs/dbraw/zinc/60/67/93/344606793.db2.gz XLURDLWQMSRQSJ-QMMMGPOBSA-N 0 0 264.094 2.133 10 10 CECERN C[C@@H]1CN(c2cc3c(cc2N)NC(=O)CC3)C[C@H]1C ZINC000092085164 180320624 /nfs/dbraw/zinc/32/06/24/180320624.db2.gz RGLOQZNSMSIIME-NXEZZACHSA-N 0 0 259.353 2.246 10 10 CECERN CN(C)c1ccc(-c2nc3cccc4c3n2CNC4=O)cc1 ZINC000072319802 363129296 /nfs/dbraw/zinc/12/92/96/363129296.db2.gz OCAYNDSNYDDWPL-UHFFFAOYSA-N 0 0 292.342 2.470 10 10 CECERN COc1cc2c(c(O)c1OC)C(=O)c1ccccc1C2=O ZINC000014775074 361460437 /nfs/dbraw/zinc/46/04/37/361460437.db2.gz KHFQPAMXJRRXJD-UHFFFAOYSA-N 0 0 284.267 2.185 10 10 CECERN Cc1ccccc1NC(=O)CN1C(=O)[C@H](C)SC1=S ZINC000011635364 170430072 /nfs/dbraw/zinc/43/00/72/170430072.db2.gz VQYJOPSQAIXDFX-VIFPVBQESA-N 0 0 294.401 2.182 10 10 CECERN Nc1ccc(NC(=O)COCc2ccccc2)cc1 ZINC000022162400 171364639 /nfs/dbraw/zinc/36/46/39/171364639.db2.gz MIOGLGOQMNGZJT-UHFFFAOYSA-N 0 0 256.305 2.424 10 10 CECERN Nc1ccc(CS(=O)(=O)c2cccs2)cc1 ZINC000035308968 172122411 /nfs/dbraw/zinc/12/24/11/172122411.db2.gz XWFWZDCREVMZQP-UHFFFAOYSA-N 0 0 253.348 2.304 10 10 CECERN CCCCN(CC)c1cc2c(cc1N)OCC(=O)N2 ZINC000035452727 172205314 /nfs/dbraw/zinc/20/53/14/172205314.db2.gz UICZDWAPLPZCOF-UHFFFAOYSA-N 0 0 263.341 2.226 10 10 CECERN CC[C@@H]1CO[C@H](C)CN1C(=O)CCc1ccc(N)cc1 ZINC000038051712 174063528 /nfs/dbraw/zinc/06/35/28/174063528.db2.gz SQVLFLBKUJXGAU-IUODEOHRSA-N 0 0 276.380 2.227 10 10 CECERN CN(C(=O)COc1ccc(N)cc1)C1CCCCC1 ZINC000038055524 174067062 /nfs/dbraw/zinc/06/70/62/174067062.db2.gz GUERESWJZFNIKJ-UHFFFAOYSA-N 0 0 262.353 2.439 10 10 CECERN CCN(C(=O)Nc1ccc(N)cc1)[C@@H](C)COC ZINC000042782161 174877601 /nfs/dbraw/zinc/87/76/01/174877601.db2.gz KTKQYOKMXBOEEA-JTQLQIEISA-N 0 0 251.330 2.158 10 10 CECERN C[C@@H]([NH2+][C@@H]1CCCn2ncnc21)c1ccc(F)cc1[O-] ZINC000185662677 262065209 /nfs/dbraw/zinc/06/52/09/262065209.db2.gz RKDVTOLVZTYJPZ-BXKDBHETSA-N 0 0 276.315 2.309 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCCOC[C@H]1CCCO1 ZINC000164939287 331305532 /nfs/dbraw/zinc/30/55/32/331305532.db2.gz CNHRDCUNTOETFQ-CYBMUJFWSA-N 0 0 283.343 2.207 10 10 CECERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000529669759 333504746 /nfs/dbraw/zinc/50/47/46/333504746.db2.gz PCDYOOSQBSFLBN-XHSYRHOGSA-N 0 0 253.317 2.433 10 10 CECERN COCCn1cc(N[C@@H](C)c2ccccc2O)cn1 ZINC000037090658 522110223 /nfs/dbraw/zinc/11/02/23/522110223.db2.gz OEMGUBBUDZTTRS-NSHDSACASA-N 0 0 261.325 2.408 10 10 CECERN COC(=O)CCC[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000062747627 523031002 /nfs/dbraw/zinc/03/10/02/523031002.db2.gz JFWUYXDCLDBSAA-SECBINFHSA-N 0 0 255.289 2.135 10 10 CECERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc(N3CCCC3)cc2)O1 ZINC000178057916 625934586 /nfs/dbraw/zinc/93/45/86/625934586.db2.gz NKMYOQQTNAIPBN-CJNGLKHVSA-N 0 0 288.391 2.471 10 10 CECERN CO[C@@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])C1(C)C ZINC000226613530 639555745 /nfs/dbraw/zinc/55/57/45/639555745.db2.gz HYVKJLJQAFEPLH-NWDGAFQWSA-N 0 0 253.317 2.434 10 10 CECERN COc1cccc2c1C(=O)c1cccc(O)c1C2=O ZINC000028539931 343397155 /nfs/dbraw/zinc/39/71/55/343397155.db2.gz AFOIFPFVHYYDDG-UHFFFAOYSA-N 0 0 254.241 2.176 10 10 CECERN [NH3+][C@H](CF)c1c([O-])c(F)ccc1Br ZINC000238683519 344607576 /nfs/dbraw/zinc/60/75/76/344607576.db2.gz JNGHSSOULYHHPF-ZCFIWIBFSA-N 0 0 252.058 2.263 10 10 CECERN Oc1cc(Br)c(OC(F)F)cc1O ZINC000575679764 366325745 /nfs/dbraw/zinc/32/57/45/366325745.db2.gz CNACYUQBEWMTCK-UHFFFAOYSA-N 0 0 255.014 2.462 10 10 CECERN CCOc1ccc(O)c(CN2CCC[C@]2(C)C(=O)OC)c1 ZINC000189993635 369586390 /nfs/dbraw/zinc/58/63/90/369586390.db2.gz AVGQGGKVYKRXOQ-MRXNPFEDSA-N 0 0 293.363 2.318 10 10 CECERN CC(C)(CCCO)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226618720 370349370 /nfs/dbraw/zinc/34/93/70/370349370.db2.gz IPDYKBSOCSAYLO-UHFFFAOYSA-N 0 0 255.333 2.420 10 10 CECERN C[C@@H]1C[C@@H](CNC(=O)c2cccc(O)c2O)C[C@H](C)O1 ZINC000281586384 375388457 /nfs/dbraw/zinc/38/84/57/375388457.db2.gz MKXDZIIFDKFGBB-JGPRNRPPSA-N 0 0 279.336 2.031 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCCC[C@H]1O ZINC000158785833 395053899 /nfs/dbraw/zinc/05/38/99/395053899.db2.gz PUUXSEOHLGEQFY-GXFFZTMASA-N 0 0 253.317 2.172 10 10 CECERN CC1CCC2(CC1)NC(=O)N(Cc1ccc(N)cc1)C2=O ZINC000019273515 170768227 /nfs/dbraw/zinc/76/82/27/170768227.db2.gz RHNONTHZMVWIBH-UHFFFAOYSA-N 0 0 287.363 2.270 10 10 CECERN Nc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035231901 172071871 /nfs/dbraw/zinc/07/18/71/172071871.db2.gz SNMMXVPYOZJDAU-UHFFFAOYSA-N 0 0 271.276 2.358 10 10 CECERN CN(Cc1ccccc1)c1cc2c(cc1N)OCC(=O)N2 ZINC000035452713 172205608 /nfs/dbraw/zinc/20/56/08/172205608.db2.gz WOGXETSPWCQSMG-UHFFFAOYSA-N 0 0 283.331 2.236 10 10 CECERN COc1cc([C@@H]2OCCc3cc(O)c(O)cc32)ccc1O ZINC000038817093 174156063 /nfs/dbraw/zinc/15/60/63/174156063.db2.gz LVSSJKCTDCSHPX-INIZCTEOSA-N 0 0 288.299 2.474 10 10 CECERN Cc1ccc(CN(C)C(=O)Cc2ccc(N)cc2)o1 ZINC000035660283 260033367 /nfs/dbraw/zinc/03/33/67/260033367.db2.gz SKKUEZWCDIFZDD-UHFFFAOYSA-N 0 0 258.321 2.371 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@H](CO)C1CCCC1 ZINC000290961926 527583415 /nfs/dbraw/zinc/58/34/15/527583415.db2.gz RQYQVUNXQLYBJJ-CYBMUJFWSA-N 0 0 253.317 2.172 10 10 CECERN CO[C@@H](c1noc(Cc2ccc(N)cc2)n1)C1CC1 ZINC000227333971 639585066 /nfs/dbraw/zinc/58/50/66/639585066.db2.gz IHRSTDWGRJBQAM-CYBMUJFWSA-N 0 0 259.309 2.340 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CC1CCC(O)CC1 ZINC000227644045 639599135 /nfs/dbraw/zinc/59/91/35/639599135.db2.gz CCWHLZSFLWJHCL-UHFFFAOYSA-N 0 0 253.317 2.172 10 10 CECERN CCCOc1cc(N(C)CCC(=O)OC)ccc1[N+](=O)[O-] ZINC000111054463 186348716 /nfs/dbraw/zinc/34/87/16/186348716.db2.gz YUSAFMJUBGVLNU-UHFFFAOYSA-N 0 0 296.323 2.383 10 10 CECERN Cc1n[nH]c(C)c1/N=N/c1ccc(S(N)(=O)=O)cc1 ZINC000216061136 189699748 /nfs/dbraw/zinc/69/97/48/189699748.db2.gz KKPHFIPMPPMADM-FOCLMDBBSA-N 0 0 279.325 2.089 10 10 CECERN CCC(CC)[C@H](O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226609949 370349365 /nfs/dbraw/zinc/34/93/65/370349365.db2.gz SNWXQZGAYFSBPZ-CYBMUJFWSA-N 0 0 255.333 2.418 10 10 CECERN O=C(c1ccco1)N1CCc2cc(N3CCOCC3)ccc21 ZINC000041121921 134877417 /nfs/dbraw/zinc/87/74/17/134877417.db2.gz ADTBCERIWFURMY-UHFFFAOYSA-N 0 0 298.342 2.319 10 10 CECERN COc1cccc(CNC(=O)N[C@H](C)C(C)C)c1O ZINC000173330226 395111941 /nfs/dbraw/zinc/11/19/41/395111941.db2.gz LVVXERNMLPQWEL-SNVBAGLBSA-N 0 0 266.341 2.245 10 10 CECERN C[N@H+](Cc1ccccc1O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000179571370 395197091 /nfs/dbraw/zinc/19/70/91/395197091.db2.gz HVDIIGPVKQZPHP-OAHLLOKOSA-N 0 0 298.390 2.283 10 10 CECERN CN(Cc1ccon1)Cc1cc(-c2cnccn2)ccc1O ZINC000020865317 171276833 /nfs/dbraw/zinc/27/68/33/171276833.db2.gz JLAPDRAZUJUICO-UHFFFAOYSA-N 0 0 296.330 2.469 10 10 CECERN Nc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 ZINC000021961136 171342620 /nfs/dbraw/zinc/34/26/20/171342620.db2.gz RONIKFHBEFYMGG-UHFFFAOYSA-N 0 0 266.297 2.209 10 10 CECERN CC[C@@H](C)[NH2+][C@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000038065930 174077777 /nfs/dbraw/zinc/07/77/77/174077777.db2.gz VQIBNBBBGZDTBD-ABAIWWIYSA-N 0 0 264.369 2.441 10 10 CECERN Nc1ccc(CC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)cc1 ZINC000161620479 261254117 /nfs/dbraw/zinc/25/41/17/261254117.db2.gz YROONCYUZCSZJA-FUHWJXTLSA-N 0 0 296.370 2.458 10 10 CECERN Cc1ccc(/C=C2/SC(=S)N(N)C2=O)cc1 ZINC000033691131 280753638 /nfs/dbraw/zinc/75/36/38/280753638.db2.gz SVODAUGMWZCOGI-RMKNXTFCSA-N 0 0 250.348 2.070 10 10 CECERN CN(Cc1ccoc1)c1cc2c(cc1N)NC(=O)CC2 ZINC000048910171 523474776 /nfs/dbraw/zinc/47/47/76/523474776.db2.gz PTEBHPOAVODDKM-UHFFFAOYSA-N 0 0 271.320 2.383 10 10 CECERN COc1ccc(C(=O)C(C)=O)cc1Br ZINC000057544752 523549424 /nfs/dbraw/zinc/54/94/24/523549424.db2.gz NCFKOADYPYKYRA-UHFFFAOYSA-N 0 0 257.083 2.229 10 10 CECERN Nc1ccc(CCSc2ncnc3[nH]cnc32)cc1 ZINC000051035925 527481421 /nfs/dbraw/zinc/48/14/21/527481421.db2.gz ZTAATUBDYJDEIF-UHFFFAOYSA-N 0 0 271.349 2.270 10 10 CECERN Oc1cc2[nH]cc(I)c2cc1O ZINC000035260065 361819395 /nfs/dbraw/zinc/81/93/95/361819395.db2.gz KMQYFQCDFRRATR-UHFFFAOYSA-N 0 0 275.045 2.184 10 10 CECERN CO[C@@]1(C)O[C@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])O[C@]1(C)OC ZINC000098088170 185685512 /nfs/dbraw/zinc/68/55/12/185685512.db2.gz VKZQUTPIKFBBMZ-JXUBOQSCSA-N 0 0 286.292 2.116 10 10 CECERN CCCOc1cc(N2CCCN(C(C)=O)CC2)ccc1N ZINC000111053809 186348567 /nfs/dbraw/zinc/34/85/67/186348567.db2.gz CJBYYRFZYPKTGB-UHFFFAOYSA-N 0 0 291.395 2.116 10 10 CECERN CCCOc1cc(N(CC)CC(=O)NC(C)C)ccc1N ZINC000111053301 186348668 /nfs/dbraw/zinc/34/86/68/186348668.db2.gz OGKJKQCHASWFFB-UHFFFAOYSA-N 0 0 293.411 2.409 10 10 CECERN Nc1ccc(N2CCC3(CC2)c2cccnc2NC3=O)cc1 ZINC000584649005 367175471 /nfs/dbraw/zinc/17/54/71/367175471.db2.gz RWPXDIZKEPMPEF-UHFFFAOYSA-N 0 0 294.358 2.154 10 10 CECERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000170808095 367420512 /nfs/dbraw/zinc/42/05/12/367420512.db2.gz SCXPOJCRCIWWGL-CABZTGNLSA-N 0 0 265.332 2.099 10 10 CECERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000529669757 380183286 /nfs/dbraw/zinc/18/32/86/380183286.db2.gz PCDYOOSQBSFLBN-COMAGPEQSA-N 0 0 253.317 2.433 10 10 CECERN CCN1CCC([NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000158730613 395052203 /nfs/dbraw/zinc/05/22/03/395052203.db2.gz CZMHKDXUGKCHOD-UHFFFAOYSA-N 0 0 252.333 2.105 10 10 CECERN Cc1cccc(N=CC2C(=O)OC(C)(C)OC2=O)c1 ZINC000010121464 170398104 /nfs/dbraw/zinc/39/81/04/170398104.db2.gz SGMDNHLEFDLDHB-UHFFFAOYSA-N 0 0 261.277 2.127 10 10 CECERN CN(Cc1ccc(C(N)=O)cc1)c1ccc(N)cc1 ZINC000020374646 171170077 /nfs/dbraw/zinc/17/00/77/171170077.db2.gz OXLUJPAQKFEPDX-UHFFFAOYSA-N 0 0 255.321 2.004 10 10 CECERN Nc1ccc(NC(=O)OC[C@@H]2CCCCO2)cc1 ZINC000035408337 172178969 /nfs/dbraw/zinc/17/89/69/172178969.db2.gz QJCRCXQGVPYHMD-LBPRGKRZSA-N 0 0 250.298 2.386 10 10 CECERN C[C@H]1CCCC[C@@H]1NC(=O)COc1ccc(N)cc1 ZINC000038055375 174066927 /nfs/dbraw/zinc/06/69/27/174066927.db2.gz OPSAOJQQKFKQBU-FZMZJTMJSA-N 0 0 262.353 2.343 10 10 CECERN CN(C(=O)COc1ccc(N)cc1)c1ccccc1 ZINC000038055451 174067194 /nfs/dbraw/zinc/06/71/94/174067194.db2.gz UBQSWTXJWFLHOW-UHFFFAOYSA-N 0 0 256.305 2.311 10 10 CECERN CCN(C[C@@H]1CCCO1)c1cc2c(cc1N)NC(=O)CC2 ZINC000048953700 521229296 /nfs/dbraw/zinc/22/92/96/521229296.db2.gz GBPLZPVYXNHXJZ-LBPRGKRZSA-N 0 0 289.379 2.159 10 10 CECERN COc1ccc(N2[C@@H]3CC[C@H]2CC(=O)C3)cc1OC ZINC000054603057 524448165 /nfs/dbraw/zinc/44/81/65/524448165.db2.gz AVWDMKGASBRQQW-PHIMTYICSA-N 0 0 261.321 2.404 10 10 CECERN Nc1ccc(OCCNC(=O)[C@H]2CC=CCC2)cc1 ZINC000063130435 527496296 /nfs/dbraw/zinc/49/62/96/527496296.db2.gz WAILPEIFWUZWNN-LBPRGKRZSA-N 0 0 260.337 2.120 10 10 CECERN CCCCOC[C@@H](O)CNc1ccccc1OC ZINC000223587952 628865539 /nfs/dbraw/zinc/86/55/39/628865539.db2.gz VXNCLCICKRPBCM-LBPRGKRZSA-N 0 0 253.342 2.285 10 10 CECERN Cc1cc(O)c(O)c(S(=O)(=O)c2ccccc2)c1 ZINC000001757483 343351497 /nfs/dbraw/zinc/35/14/97/343351497.db2.gz JZVZYNSTKQDCHA-UHFFFAOYSA-N 0 0 264.302 2.239 10 10 CECERN CCCC(=O)NCC[C@@H]1CCc2ccc(O)c(O)c21 ZINC000139501472 344393927 /nfs/dbraw/zinc/39/39/27/344393927.db2.gz ZJVVCVATANTUIN-NSHDSACASA-N 0 0 263.337 2.434 10 10 CECERN COCCCS[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000104440636 186003595 /nfs/dbraw/zinc/00/35/95/186003595.db2.gz ABXMJRSXCJAKSO-SNVBAGLBSA-N 0 0 268.382 2.366 10 10 CECERN [NH3+][C@H](CCF)c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000575439231 366287311 /nfs/dbraw/zinc/28/73/11/366287311.db2.gz QDSVTZKSBLJCER-MRVPVSSYSA-N 0 0 293.092 2.422 10 10 CECERN COCCC[N@H+](CCOC)Cc1cccc(F)c1[O-] ZINC000160215388 366983526 /nfs/dbraw/zinc/98/35/26/366983526.db2.gz SAVQAMCNAMZLIP-UHFFFAOYSA-N 0 0 271.332 2.016 10 10 CECERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc2c(c1)CCCN2C ZINC000170808109 367420655 /nfs/dbraw/zinc/42/06/55/367420655.db2.gz KVOMKJLCWPISBT-RISCZKNCSA-N 0 0 273.380 2.277 10 10 CECERN CN(C)CC1([NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000281306559 375370701 /nfs/dbraw/zinc/37/07/01/375370701.db2.gz QDVRBQIEKDNKFI-UHFFFAOYSA-N 0 0 252.333 2.105 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+]C[C@@H]1CCC[C@@H]1O ZINC000124849055 394840333 /nfs/dbraw/zinc/84/03/33/394840333.db2.gz WQJAUNNIOAANEU-CABZTGNLSA-N 0 0 255.745 2.296 10 10 CECERN C[C@@H](CN1CCCCC1)[NH2+]Cc1cccc(F)c1[O-] ZINC000158716261 395052480 /nfs/dbraw/zinc/05/24/80/395052480.db2.gz CATDSFUNKLKSEY-LBPRGKRZSA-N 0 0 266.360 2.495 10 10 CECERN CCn1c(C)nnc1CN(C)c1ccc(OC)c(F)c1 ZINC000177068677 395145398 /nfs/dbraw/zinc/14/53/98/395145398.db2.gz INEOQEJFKQVSRW-UHFFFAOYSA-N 0 0 278.331 2.391 10 10 CECERN Nc1ccc(NC(=O)NCCc2ccccn2)cc1 ZINC000035407462 172178388 /nfs/dbraw/zinc/17/83/88/172178388.db2.gz ZMQGGQKOSKDMAF-UHFFFAOYSA-N 0 0 256.309 2.028 10 10 CECERN COC(=O)C(C)(C)N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000037304402 173108687 /nfs/dbraw/zinc/10/86/87/173108687.db2.gz IMXDBCRQRAWXPA-NSHDSACASA-N 0 0 264.369 2.355 10 10 CECERN O=C([O-])CCC[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000037417784 173195677 /nfs/dbraw/zinc/19/56/77/173195677.db2.gz UIXCXZRKLSIPGE-UHFFFAOYSA-N 0 0 262.353 2.241 10 10 CECERN C[C@@H](NC(=O)CCc1ccc(N)cc1)c1ccncc1 ZINC000038051698 174063221 /nfs/dbraw/zinc/06/32/21/174063221.db2.gz INGBIDSXFXAVPU-GFCCVEGCSA-N 0 0 269.348 2.474 10 10 CECERN C[C@@H]1CCCC[C@H]1NC(=O)COc1ccc(N)cc1 ZINC000038055376 174066838 /nfs/dbraw/zinc/06/68/38/174066838.db2.gz OPSAOJQQKFKQBU-BXUZGUMPSA-N 0 0 262.353 2.343 10 10 CECERN N[C@]1(N=Nc2cc[nH]n2)N=NC(=O)C1c1ccccc1 ZINC000100305533 303491044 /nfs/dbraw/zinc/49/10/44/303491044.db2.gz CMAVAWNMKRATEG-MHMQGTJDSA-N 0 0 269.268 2.499 10 10 CECERN Cc1ccc(C(=O)N[C@@H]2COc3ccccc32)c(O)c1O ZINC000179462404 329208783 /nfs/dbraw/zinc/20/87/83/329208783.db2.gz RSMKXAZPOGAOFR-GFCCVEGCSA-N 0 0 285.299 2.270 10 10 CECERN Cc1ncc(CNC(=O)Nc2ccc(N)cc2)s1 ZINC000049539213 527265589 /nfs/dbraw/zinc/26/55/89/527265589.db2.gz PCELFETTXRGKRL-UHFFFAOYSA-N 0 0 262.338 2.355 10 10 CECERN COc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000013481208 560217300 /nfs/dbraw/zinc/21/73/00/560217300.db2.gz LRCKMFKYRNMGRL-UHFFFAOYSA-N 0 0 254.241 2.176 10 10 biogenic,in-vitro CECERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc3c(c2)CCCN3C)O1 ZINC000151099378 639199854 /nfs/dbraw/zinc/19/98/54/639199854.db2.gz ZRVZEXBGODUNSL-WBMJQRKESA-N 0 0 288.391 2.253 10 10 CECERN C[C@H]1C[C@H]1NC(=O)NCCCSc1nccs1 ZINC000154565356 643121983 /nfs/dbraw/zinc/12/19/83/643121983.db2.gz FQZRWIWUBNCRBR-DTWKUNHWSA-N 0 0 271.411 2.333 10 10 CECERN COc1ccc(C(=O)C(=O)c2cccc(O)c2)cc1 ZINC000150101153 344416308 /nfs/dbraw/zinc/41/63/08/344416308.db2.gz ADYYYRGUBZUCQP-UHFFFAOYSA-N 0 0 256.257 2.466 10 10 CECERN Nc1cc(Cl)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000168513249 344480347 /nfs/dbraw/zinc/48/03/47/344480347.db2.gz NNXSVNHFDAUPRN-UHFFFAOYSA-N 0 0 272.691 2.280 10 10 CECERN O=C1/C(=C/NC2CC2)SC(=S)N1Cc1ccco1 ZINC000618254479 348908124 /nfs/dbraw/zinc/90/81/24/348908124.db2.gz CQBVGKAECXJHHK-POHAHGRESA-N 0 0 280.374 2.233 10 10 CECERN COc1cccc2c1C(=O)c1ccc(C)c(O)c1C2=O ZINC000013334392 361426613 /nfs/dbraw/zinc/42/66/13/361426613.db2.gz WDGXAIPTTGPDGB-UHFFFAOYSA-N 0 0 268.268 2.485 10 10 biogenic,in-vitro CECERN CO[C@@H]1C[N@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C ZINC000221277441 370239343 /nfs/dbraw/zinc/23/93/43/370239343.db2.gz GTKRUNZLMBSXAH-GXFFZTMASA-N 0 0 253.317 2.388 10 10 CECERN CCCCOC[C@@H](O)CN(C)c1ccc2c(c1)OCO2 ZINC000195201523 395462126 /nfs/dbraw/zinc/46/21/26/395462126.db2.gz ONEHOXUMXJVXTL-ZDUSSCGKSA-N 0 0 281.352 2.029 10 10 CECERN Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1N ZINC000006859087 170250833 /nfs/dbraw/zinc/25/08/33/170250833.db2.gz GPLZJYCCZLXFBU-UHFFFAOYSA-N 0 0 292.360 2.392 10 10 CECERN CCOC(=O)/C=C/c1cc(O)c(O)c(Br)c1 ZINC000040752911 174395631 /nfs/dbraw/zinc/39/56/31/174395631.db2.gz JDPMSLXPGRUXDX-ONEGZZNKSA-N 0 0 287.109 2.437 10 10 CECERN Cn1ncc2c1CCC[C@H]2[NH2+]Cc1cccc(F)c1[O-] ZINC000164991613 331305652 /nfs/dbraw/zinc/30/56/52/331305652.db2.gz KBCOFZRLEHUXLW-CYBMUJFWSA-N 0 0 275.327 2.432 10 10 CECERN CC(C)CCO[C@@H]1CCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000236755165 519671245 /nfs/dbraw/zinc/67/12/45/519671245.db2.gz ZTTYJIDHNNSNDC-MRXNPFEDSA-N 0 0 290.407 2.475 10 10 CECERN C[C@@H]1[C@@H](C)CCCN1C(=O)COc1ccc(N)cc1 ZINC000050563245 525632446 /nfs/dbraw/zinc/63/24/46/525632446.db2.gz VKMVXNMMFPFCQT-NWDGAFQWSA-N 0 0 262.353 2.295 10 10 CECERN C[C@@H](O)[C@H](C)[NH2+]Cc1cccc(Br)c1[O-] ZINC000309033949 624447480 /nfs/dbraw/zinc/44/74/80/624447480.db2.gz GWBVUUFWRLJTLW-JGVFFNPUSA-N 0 0 274.158 2.014 10 10 CECERN C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@H]1[NH3+] ZINC000235636259 628969842 /nfs/dbraw/zinc/96/98/42/628969842.db2.gz VFWXGNAVIWRUAS-CPCISQLKSA-N 0 0 275.179 2.478 10 10 CECERN C[C@@H]1CC[C@H](C(=O)NCc2ccc3c(c2)CCCN3C)O1 ZINC000151099287 639199499 /nfs/dbraw/zinc/19/94/99/639199499.db2.gz ZRVZEXBGODUNSL-MLGOLLRUSA-N 0 0 288.391 2.253 10 10 CECERN CN(CC(=O)c1ccc(O)c(O)c1)Cc1ccccc1 ZINC000034429663 361790650 /nfs/dbraw/zinc/79/06/50/361790650.db2.gz LVERDXLUFRHUKR-UHFFFAOYSA-N 0 0 271.316 2.413 10 10 in-vitro CECERN CC(=O)c1ccnc2c1C(=O)c1ccccc1C2=O ZINC000038418699 343434257 /nfs/dbraw/zinc/43/42/57/343434257.db2.gz VEIZKEGZJXMDPI-UHFFFAOYSA-N 0 0 251.241 2.060 10 10 CECERN Nc1ccc(NC(=O)Nc2cccc(CCO)c2)cc1 ZINC000114064835 344278948 /nfs/dbraw/zinc/27/89/48/344278948.db2.gz NHWOICXHCXDWTC-UHFFFAOYSA-N 0 0 271.320 2.448 10 10 CECERN NC(=O)c1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616680771 348558967 /nfs/dbraw/zinc/55/89/67/348558967.db2.gz OXOJRTDCWKNAIL-CQSZACIVSA-N 0 0 253.305 2.364 10 10 CECERN CNC=C1SC(=S)N(c2ccccc2)C1=O ZINC000618254614 348907963 /nfs/dbraw/zinc/90/79/63/348907963.db2.gz FRDFISMMGBAJIG-CLFYSBASSA-N 0 0 250.348 2.112 10 10 CECERN C[C@H]1CN(c2cc3c(cc2N)NC(=O)CC3)C[C@H]1C ZINC000092085162 180320782 /nfs/dbraw/zinc/32/07/82/180320782.db2.gz RGLOQZNSMSIIME-AOOOYVTPSA-N 0 0 259.353 2.246 10 10 CECERN Nc1ccc(CN2CCN(c3nccs3)CC2)cc1 ZINC000019267791 361524552 /nfs/dbraw/zinc/52/45/52/361524552.db2.gz QIWPARBSRUYMFD-UHFFFAOYSA-N 0 0 274.393 2.048 10 10 CECERN COc1ccc(C(=O)NCc2ccc(N)cc2)cc1 ZINC000032109039 361728522 /nfs/dbraw/zinc/72/85/22/361728522.db2.gz BJLLRZQWRKRASA-UHFFFAOYSA-N 0 0 256.305 2.207 10 10 CECERN Nc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1 ZINC000226238662 189770627 /nfs/dbraw/zinc/77/06/27/189770627.db2.gz AGEUQDXBHHRCKK-UHFFFAOYSA-N 0 0 285.372 2.325 10 10 CECERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000126590554 394846961 /nfs/dbraw/zinc/84/69/61/394846961.db2.gz ZKXZWRYBVAUBND-WFASDCNBSA-N 0 0 271.364 2.270 10 10 CECERN [N-]=[N+]=NC1=C(Cl)C(=O)N(CCc2ccccc2)[C@H]1O ZINC000575421715 400608722 /nfs/dbraw/zinc/60/87/22/400608722.db2.gz CNRBELBRYSWLEU-LBPRGKRZSA-N 0 0 278.699 2.150 10 10 CECERN CS/C(=C1\C(C)=NN(c2ccccc2)C1=O)N1CC1 ZINC000005440412 170099302 /nfs/dbraw/zinc/09/93/02/170099302.db2.gz PTHKHGNTEMTXAX-WYMLVPIESA-N 0 0 273.361 2.299 10 10 CECERN Nc1ccc(NC(=O)CN2CCc3ccccc32)cc1 ZINC000022223730 171379799 /nfs/dbraw/zinc/37/97/99/171379799.db2.gz WQAZZGIFLBNPPC-UHFFFAOYSA-N 0 0 267.332 2.270 10 10 CECERN Nc1ccc(CCNC(=O)c2cccc(F)c2)cc1 ZINC000032110539 171702928 /nfs/dbraw/zinc/70/29/28/171702928.db2.gz OWTVOWWKHJWGKQ-UHFFFAOYSA-N 0 0 258.296 2.380 10 10 CECERN C[C@H](NC(=O)Cc1ccc(N)cc1)c1ccncc1 ZINC000035692839 172361527 /nfs/dbraw/zinc/36/15/27/172361527.db2.gz RANPBZSDOFYQMX-NSHDSACASA-N 0 0 255.321 2.084 10 10 CECERN Cc1nnsc1C(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089679 174103468 /nfs/dbraw/zinc/10/34/68/174103468.db2.gz MTNKCOHZYVOWSS-SECBINFHSA-N 0 0 277.349 2.385 10 10 CECERN O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2ccccc21 ZINC000038981175 174160937 /nfs/dbraw/zinc/16/09/37/174160937.db2.gz FBWPKKNAKFWYOJ-UHFFFAOYSA-N 0 0 286.239 2.282 10 10 CECERN CC(C)(Br)C(=O)NCc1ccccc1O ZINC000041737838 174621278 /nfs/dbraw/zinc/62/12/78/174621278.db2.gz KXSYKXNWVKHZEF-UHFFFAOYSA-N 0 0 272.142 2.182 10 10 CECERN Cn1cccc1/C=C1/SC(N2CCCC2)=NC1=O ZINC000020289313 294374716 /nfs/dbraw/zinc/37/47/16/294374716.db2.gz CORHMSKCQFBBRO-PKNBQFBNSA-N 0 0 261.350 2.091 10 10 CECERN CCn1nc(C)c([N+](=O)[O-])c1NCCc1ccc(N)cc1 ZINC000091550324 327102545 /nfs/dbraw/zinc/10/25/45/327102545.db2.gz CWHNMKIVPJZVEB-UHFFFAOYSA-N 0 0 289.339 2.356 10 10 CECERN CCc1ncnc(NCCc2ccc(N)cc2)c1F ZINC000234188912 333358635 /nfs/dbraw/zinc/35/86/35/333358635.db2.gz OREMVHOVAZLXAL-UHFFFAOYSA-N 0 0 260.316 2.415 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1COc2ccccc2O1 ZINC000164937728 639405877 /nfs/dbraw/zinc/40/58/77/639405877.db2.gz DFWZJRRBZZCCQG-LBPRGKRZSA-N 0 0 289.306 2.461 10 10 CECERN Cc1ccc([C@H](C)NC(=O)c2cccc(O)c2O)o1 ZINC000126306026 650540112 /nfs/dbraw/zinc/54/01/12/650540112.db2.gz BQLXDAHLJWYQBK-VIFPVBQESA-N 0 0 261.277 2.490 10 10 CECERN C[C@@H]1C[C@@H]1NC(=O)NCCCSc1nccs1 ZINC000154565053 640924496 /nfs/dbraw/zinc/92/44/96/640924496.db2.gz FQZRWIWUBNCRBR-BDAKNGLRSA-N 0 0 271.411 2.333 10 10 CECERN Cc1cc(N)ccc1N1C(=O)Cc2ccccc2C1=O ZINC000034957468 361800443 /nfs/dbraw/zinc/80/04/43/361800443.db2.gz NAJXMCVRLOZFTK-UHFFFAOYSA-N 0 0 266.300 2.307 10 10 CECERN CCCCCC(=O)N(c1ccc(N)cc1)S(C)(=O)=O ZINC000206612444 344529005 /nfs/dbraw/zinc/52/90/05/344529005.db2.gz WPXXXMHHPMLKEZ-UHFFFAOYSA-N 0 0 284.381 2.142 10 10 CECERN [NH3+][C@H](CF)c1ccc(Br)c(F)c1[O-] ZINC000307341076 344722014 /nfs/dbraw/zinc/72/20/14/344722014.db2.gz UTUGKRDNPJRRCC-ZCFIWIBFSA-N 0 0 252.058 2.263 10 10 CECERN COCCCOc1ccc(N2CCC(=O)CC2)cc1OC ZINC000584636868 344971033 /nfs/dbraw/zinc/97/10/33/344971033.db2.gz WIDSOQWZODJFGZ-UHFFFAOYSA-N 0 0 293.363 2.280 10 10 CECERN COc1cc(OC)c2c(c1)C(=O)c1ccc(C)c(O)c1C2=O ZINC000013454705 361427918 /nfs/dbraw/zinc/42/79/18/361427918.db2.gz ZGXXIZXPGKHJTM-UHFFFAOYSA-N 0 0 298.294 2.493 10 10 CECERN C[C@H]1CC(CNC(=O)c2cccc(O)c2O)C[C@H](C)O1 ZINC000281586392 375388165 /nfs/dbraw/zinc/38/81/65/375388165.db2.gz MKXDZIIFDKFGBB-UWVGGRQHSA-N 0 0 279.336 2.031 10 10 CECERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000529669758 380183665 /nfs/dbraw/zinc/18/36/65/380183665.db2.gz PCDYOOSQBSFLBN-QISWUMQESA-N 0 0 253.317 2.433 10 10 CECERN O=C1N=C(N2CCCC2)S/C1=C/c1ccncc1 ZINC000020289300 296354739 /nfs/dbraw/zinc/35/47/39/296354739.db2.gz JGULMYISQQOTHB-PKNBQFBNSA-N 0 0 259.334 2.148 10 10 CECERN Nc1ccc(Cc2n[nH]c(-c3ccccn3)n2)cc1 ZINC000072236629 394597624 /nfs/dbraw/zinc/59/76/24/394597624.db2.gz VEIMMROZGOWQRZ-UHFFFAOYSA-N 0 0 251.293 2.040 10 10 CECERN COC(=O)c1cc(Cc2ccc(N)cc2)ccc1N ZINC000005141069 170070354 /nfs/dbraw/zinc/07/03/54/170070354.db2.gz QEJNFWVQDMOATI-UHFFFAOYSA-N 0 0 256.305 2.228 10 10 CECERN O=C([O-])C1CCC(C[NH2+]Cc2ccc(O)c(O)c2)CC1 ZINC000034595574 171845383 /nfs/dbraw/zinc/84/53/83/171845383.db2.gz BLAGDMOYDHENCR-UHFFFAOYSA-N 0 0 279.336 2.078 10 10 CECERN CC[C@H](C)CN(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000037172493 173006382 /nfs/dbraw/zinc/00/63/82/173006382.db2.gz JZQPXTSWSLRJFI-NSHDSACASA-N 0 0 270.398 2.077 10 10 CECERN Nc1ccc(CS(=O)(=O)NCC2CCCCC2)cc1 ZINC000037259624 173070054 /nfs/dbraw/zinc/07/00/54/173070054.db2.gz IDVKWKHFJLPGJA-UHFFFAOYSA-N 0 0 282.409 2.269 10 10 CECERN Nc1ccc(Cc2nc(-c3ccncc3)n[nH]2)cc1 ZINC000072236619 176345529 /nfs/dbraw/zinc/34/55/29/176345529.db2.gz JEIMIRXJKNNFIA-UHFFFAOYSA-N 0 0 251.293 2.040 10 10 CECERN CCOc1ccc(O)c(CN2CCCC[C@H]2C(=O)OC)c1 ZINC000179806993 261817079 /nfs/dbraw/zinc/81/70/79/261817079.db2.gz MNIUDPRSHJKHDS-AWEZNQCLSA-N 0 0 293.363 2.318 10 10 CECERN CO[C@@H](C)c1nsc(NCCc2ccc(N)cc2)n1 ZINC000261564944 327086609 /nfs/dbraw/zinc/08/66/09/327086609.db2.gz DULCXWIFRXPYRG-VIFPVBQESA-N 0 0 278.381 2.482 10 10 CECERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@H]1COc2ccccc21 ZINC000180722514 329222736 /nfs/dbraw/zinc/22/27/36/329222736.db2.gz PZNRBHWOFNJUHK-CFNZNRNTSA-N 0 0 297.310 2.361 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]CCCOC[C@@H]1CCCO1 ZINC000164939163 331305486 /nfs/dbraw/zinc/30/54/86/331305486.db2.gz CNHRDCUNTOETFQ-ZDUSSCGKSA-N 0 0 283.343 2.207 10 10 CECERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000529669756 333504806 /nfs/dbraw/zinc/50/48/06/333504806.db2.gz PCDYOOSQBSFLBN-BSTOTGJRSA-N 0 0 253.317 2.433 10 10 CECERN COc1c(CN2CCc3cc(OC)ccc32)c(C)nn1C ZINC000127687687 521818748 /nfs/dbraw/zinc/81/87/48/521818748.db2.gz BLDRGFJJAPRVOA-UHFFFAOYSA-N 0 0 287.363 2.308 10 10 CECERN COc1ccc(N(C)CCNCC(F)(F)F)cc1 ZINC000053434214 524353395 /nfs/dbraw/zinc/35/33/95/524353395.db2.gz CTMKOKGPRWRRHE-UHFFFAOYSA-N 0 0 262.275 2.283 10 10 CECERN O=C1NC(=S)C(=Cc2cccc(O)c2O)S1 ZINC000095553327 185008720 /nfs/dbraw/zinc/00/87/20/185008720.db2.gz HZDSGCIWJYNRPM-DAXSKMNVSA-N 0 0 253.304 2.223 10 10 CECERN COc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1 ZINC000034955743 361798589 /nfs/dbraw/zinc/79/85/89/361798589.db2.gz GESJVJWIDWIAKQ-UHFFFAOYSA-N 0 0 278.333 2.078 10 10 CECERN Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1 ZINC000043474093 362145553 /nfs/dbraw/zinc/14/55/53/362145553.db2.gz BGEICEPSUTXHOR-UHFFFAOYSA-N 0 0 256.236 2.209 10 10 CECERN Cc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O ZINC000013334388 343367353 /nfs/dbraw/zinc/36/73/53/343367353.db2.gz JKVKLDWULQJCIS-UHFFFAOYSA-N 0 0 254.241 2.182 10 10 CECERN CCCC(=O)NCC[C@H]1CCc2ccc(O)c(O)c21 ZINC000139501598 344394240 /nfs/dbraw/zinc/39/42/40/344394240.db2.gz ZJVVCVATANTUIN-LLVKDONJSA-N 0 0 263.337 2.434 10 10 CECERN CCCOc1cc(N(CC(N)=O)CC(C)C)ccc1N ZINC000111053835 186348088 /nfs/dbraw/zinc/34/80/88/186348088.db2.gz RLJBCCIHUQPAIN-UHFFFAOYSA-N 0 0 279.384 2.005 10 10 CECERN C[C@H]1C[C@@H](C[NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000272696216 373618167 /nfs/dbraw/zinc/61/81/67/373618167.db2.gz XTKLQJQGHRYLAW-QWRGUYRKSA-N 0 0 253.317 2.436 10 10 CECERN C[C@@H]1C[C@H](C[NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000272696212 373618766 /nfs/dbraw/zinc/61/87/66/373618766.db2.gz XTKLQJQGHRYLAW-GHMZBOCLSA-N 0 0 253.317 2.436 10 10 CECERN CCOc1ccccc1/C=C1/SC(=S)N(N)C1=O ZINC000005718870 170132844 /nfs/dbraw/zinc/13/28/44/170132844.db2.gz SOFXBJIRYIIZEJ-JXMROGBWSA-N 0 0 280.374 2.160 10 10 CECERN Nc1ccc(OCCNC(=O)C2CCCCC2)cc1 ZINC000032112515 171705493 /nfs/dbraw/zinc/70/54/93/171705493.db2.gz LVFKFIBMQRFIOT-UHFFFAOYSA-N 0 0 262.353 2.344 10 10 CECERN C[C@H](C(=O)Nc1ccc(N)cc1)n1cc(Cl)cn1 ZINC000038053235 174064585 /nfs/dbraw/zinc/06/45/85/174064585.db2.gz YGLDQXDZRQOCNK-MRVPVSSYSA-N 0 0 264.716 2.318 10 10 CECERN Nc1ccc(OCc2nnc(-c3ccco3)o2)cc1 ZINC000038055448 174067149 /nfs/dbraw/zinc/06/71/49/174067149.db2.gz ZQIWNBZYAQDBQX-UHFFFAOYSA-N 0 0 257.249 2.491 10 10 CECERN CC(C)N1C(=O)/C(=C/c2cnn(C)c2)SC1=S ZINC000002787193 277575912 /nfs/dbraw/zinc/57/59/12/277575912.db2.gz KBGWAVAOXVOEDJ-WTKPLQERSA-N 0 0 267.379 2.030 10 10 CECERN CCCN(C(=O)C1CCOCC1)c1ccc(N)cc1 ZINC000063115377 521416533 /nfs/dbraw/zinc/41/65/33/521416533.db2.gz SDTGUKALBJTLQF-UHFFFAOYSA-N 0 0 262.353 2.438 10 10 CECERN COc1cc(-n2cccc2)c(N2CCOCC2)cc1OC ZINC000226246286 536870747 /nfs/dbraw/zinc/87/07/47/536870747.db2.gz SRZKUQGUQDCPCI-UHFFFAOYSA-N 0 0 288.347 2.331 10 10 CECERN C[C@H]1CC[C@@H](C(=O)NCc2ccc3c(c2)CCCN3C)O1 ZINC000151099437 639199374 /nfs/dbraw/zinc/19/93/74/639199374.db2.gz ZRVZEXBGODUNSL-LRDDRELGSA-N 0 0 288.391 2.253 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+][C@H]1CCC[C@H](O)C1 ZINC000127875260 651328235 /nfs/dbraw/zinc/32/82/35/651328235.db2.gz HOLXHBFDZHNINE-QWRGUYRKSA-N 0 0 255.745 2.439 10 10 CECERN Cc1ccc(O)c(NC(=O)Cc2ccc(N)cc2)c1 ZINC000082698366 178198135 /nfs/dbraw/zinc/19/81/35/178198135.db2.gz PUSNZECZTUBRNS-UHFFFAOYSA-N 0 0 256.305 2.464 10 10 CECERN CN1C(=O)C(=CNc2ccccc2)SC1=S ZINC000109555502 344267587 /nfs/dbraw/zinc/26/75/87/344267587.db2.gz OFXJNDBUTKMSNK-VQHVLOKHSA-N 0 0 250.348 2.430 10 10 CECERN CCCOc1ccc(N2CCCC[C@@H]2CC(N)=O)c(N)c1 ZINC000145617765 344409216 /nfs/dbraw/zinc/40/92/16/344409216.db2.gz PPDKAQWMRMFJTH-GFCCVEGCSA-N 0 0 291.395 2.292 10 10 CECERN [NH3+][C@H](CF)c1cc(Br)c(F)c(F)c1[O-] ZINC000306679198 344716288 /nfs/dbraw/zinc/71/62/88/344716288.db2.gz HIWQFDMDSOFHFQ-RXMQYKEDSA-N 0 0 270.048 2.402 10 10 CECERN CNC=C1SC(=S)N(c2ccc(C)cc2)C1=O ZINC000618255231 348908097 /nfs/dbraw/zinc/90/80/97/348908097.db2.gz SROBJMFPQCNWJX-YFHOEESVSA-N 0 0 264.375 2.421 10 10 CECERN COC(=O)CC1=C(C(=O)OC)Sc2ccccc2N1 ZINC000000506059 361181584 /nfs/dbraw/zinc/18/15/84/361181584.db2.gz QMFUBCNHDGNGTD-UHFFFAOYSA-N 0 0 279.317 2.152 10 10 CECERN COc1ccc(N2CCOCC2)c(-n2cccc2)c1 ZINC000226246016 370332263 /nfs/dbraw/zinc/33/22/63/370332263.db2.gz VFLDGNWQCWKBKY-UHFFFAOYSA-N 0 0 258.321 2.323 10 10 CECERN CO[C@]1(C)O[C@H](CN=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@@]1(C)OC ZINC000504321232 294877523 /nfs/dbraw/zinc/87/75/23/294877523.db2.gz VKZQUTPIKFBBMZ-ZYUZMQFOSA-N 0 0 286.292 2.116 10 10 CECERN CCc1ccc(/C=C2/C(=O)NC(C)=C2C(=O)OC)cc1 ZINC000000199272 169572026 /nfs/dbraw/zinc/57/20/26/169572026.db2.gz FYAPJWAHGGOUBB-UKTHLTGXSA-N 0 0 271.316 2.209 10 10 CECERN Cc1ccc(S(=O)(=O)N(C)c2ccc(N)cc2)s1 ZINC000020374259 171169608 /nfs/dbraw/zinc/16/96/08/171169608.db2.gz XSEBXIWHDZKJMT-UHFFFAOYSA-N 0 0 282.390 2.464 10 10 CECERN CC[C@@H](C)CN(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000037172492 173006673 /nfs/dbraw/zinc/00/66/73/173006673.db2.gz JZQPXTSWSLRJFI-LLVKDONJSA-N 0 0 270.398 2.077 10 10 CECERN C[C@H]1C[C@H]1NC(=O)NCc1ccc2c(c1)CCCN2C ZINC000170808115 261444442 /nfs/dbraw/zinc/44/44/42/261444442.db2.gz KVOMKJLCWPISBT-SMDDNHRTSA-N 0 0 273.380 2.277 10 10 CECERN CC(C)(C)OC(=O)N[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C ZINC000026441638 278445015 /nfs/dbraw/zinc/44/50/15/278445015.db2.gz SEBAOANJRAPMMT-HUUCEWRRSA-N 0 0 281.352 2.228 10 10 CECERN Nc1ccc(CCNc2ncnc3c2CCC3)cc1 ZINC000061277814 527481099 /nfs/dbraw/zinc/48/10/99/527481099.db2.gz BFJKODSJADDNQN-UHFFFAOYSA-N 0 0 254.337 2.202 10 10 CECERN CCCCC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000035367291 534931067 /nfs/dbraw/zinc/93/10/67/534931067.db2.gz DSQXJZYDTXNELD-UHFFFAOYSA-N 0 0 261.369 2.108 10 10 CECERN COc1ccc(N2CCN(CC(=O)C(C)(C)C)CC2)cc1 ZINC000035181762 536692623 /nfs/dbraw/zinc/69/26/23/536692623.db2.gz GLZGJHBEZMLJNB-UHFFFAOYSA-N 0 0 290.407 2.432 10 10 CECERN [O-]c1c(F)cccc1C[NH2+][C@@H](CO)c1ccccc1 ZINC000083445581 642070376 /nfs/dbraw/zinc/07/03/76/642070376.db2.gz HEFTZTCQKFWYBO-AWEZNQCLSA-N 0 0 261.296 2.355 10 10 CECERN Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000034940534 361798539 /nfs/dbraw/zinc/79/85/39/361798539.db2.gz LKAPQCYGQLXYNE-UHFFFAOYSA-N 0 0 270.288 2.292 10 10 CECERN [NH3+][C@H](CF)c1cc(Br)cc(F)c1[O-] ZINC000238683712 344607607 /nfs/dbraw/zinc/60/76/07/344607607.db2.gz WNRLBBCNAVDFEI-SSDOTTSWSA-N 0 0 252.058 2.263 10 10 CECERN CC(C)c1ccccc1N=Nc1c(N)nc(N)nc1N ZINC000584623400 344967698 /nfs/dbraw/zinc/96/76/98/344967698.db2.gz VCIQVANRQBKOEM-FMQUCBEESA-N 0 0 271.328 2.423 10 10 CECERN COC(=O)c1cnc(N)c(OCc2ccccc2)c1 ZINC000584633809 344970573 /nfs/dbraw/zinc/97/05/73/344970573.db2.gz DXVWYRRWBGSSJX-UHFFFAOYSA-N 0 0 258.277 2.029 10 10 CECERN CCOc1cc(N)ccc1N1C(=O)c2ccccc2C1=O ZINC000059451117 362649813 /nfs/dbraw/zinc/64/98/13/362649813.db2.gz CWFMBSOEQIOZAR-UHFFFAOYSA-N 0 0 282.299 2.468 10 10 in-vitro CECERN O=[N+]([O-])c1cnc(Sc2cnc3[nH]cnc3c2)s1 ZINC000082055135 363750609 /nfs/dbraw/zinc/75/06/09/363750609.db2.gz HBAZRKZCKBGSMD-UHFFFAOYSA-N 0 0 279.306 2.474 10 10 CECERN CCCOc1cc(N2CCC(O)CC2)ccc1N ZINC000098095738 364532051 /nfs/dbraw/zinc/53/20/51/364532051.db2.gz BHYAFYUUKPWFQI-UHFFFAOYSA-N 0 0 250.342 2.019 10 10 CECERN C[N@@H+](Cc1cccc(F)c1[O-])C[C@H]1CCC[NH+](C)C1 ZINC000272241937 373379588 /nfs/dbraw/zinc/37/95/88/373379588.db2.gz GSWZLIYPHCCNSJ-LBPRGKRZSA-N 0 0 266.360 2.305 10 10 CECERN C[C@@H]1CN(Cc2cccc(Cl)c2[O-])C[C@@H]1[NH+](C)C ZINC000160191192 395060269 /nfs/dbraw/zinc/06/02/69/395060269.db2.gz UMDTUXBEHIIFAE-MFKMUULPSA-N 0 0 268.788 2.428 10 10 CECERN Cc1ccc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)c(O)c1O ZINC000177673857 395154419 /nfs/dbraw/zinc/15/44/19/395154419.db2.gz GEHUNJCQSXUQQF-STQMWFEESA-N 0 0 291.347 2.190 10 10 CECERN Cc1cccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)c1 ZINC000008188532 170323657 /nfs/dbraw/zinc/32/36/57/170323657.db2.gz ZETNKSSVVPMNAR-UHFFFAOYSA-N 0 0 293.326 2.475 10 10 CECERN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)c1ccccc1F ZINC000008906441 170358605 /nfs/dbraw/zinc/35/86/05/170358605.db2.gz NIXSNJPWMCTVER-UHFFFAOYSA-N 0 0 297.289 2.306 10 10 CECERN Cc1cc(C=O)c(C)n1-c1ccc(S(C)(=O)=O)cc1 ZINC000019440076 170802036 /nfs/dbraw/zinc/80/20/36/170802036.db2.gz RMVOGRJJBWOMIU-UHFFFAOYSA-N 0 0 277.345 2.310 10 10 CECERN CN(c1ccc(N)cc1)S(=O)(=O)c1ccccc1 ZINC000020374312 171169650 /nfs/dbraw/zinc/16/96/50/171169650.db2.gz SMPXVBHAGSYIFU-UHFFFAOYSA-N 0 0 262.334 2.094 10 10 CECERN COc1c(C)cnc(COc2cccnc2N)c1C ZINC000020483650 171223624 /nfs/dbraw/zinc/22/36/24/171223624.db2.gz HFFOIEDDDZSXKE-UHFFFAOYSA-N 0 0 259.309 2.263 10 10 CECERN Nc1ccc(CCNC(=O)c2ccc(F)cc2)cc1 ZINC000032110540 171703102 /nfs/dbraw/zinc/70/31/02/171703102.db2.gz CXDUWAPCZHBIGC-UHFFFAOYSA-N 0 0 258.296 2.380 10 10 CECERN Cc1cccc(C(=O)NCCOc2ccc(N)cc2)c1 ZINC000032118200 171710266 /nfs/dbraw/zinc/71/02/66/171710266.db2.gz QEOLSRQKWOXCHY-UHFFFAOYSA-N 0 0 270.332 2.386 10 10 CECERN C[C@H](c1ccccc1O)N(C)C(=O)c1cnccn1 ZINC000038089453 174103277 /nfs/dbraw/zinc/10/32/77/174103277.db2.gz BSAORRQUHKQRMI-SNVBAGLBSA-N 0 0 257.293 2.015 10 10 CECERN [O-]c1c(Cl)cccc1C[NH2+][C@@H]1CCCC[C@@H]1O ZINC000124815935 329574261 /nfs/dbraw/zinc/57/42/61/329574261.db2.gz GYQQTCQGVWIHJC-NEPJUHHUSA-N 0 0 255.745 2.439 10 10 CECERN CCOC(=O)[C@H](C)N[C@@H](C)c1ccc(C)cc1O ZINC000049370429 521211324 /nfs/dbraw/zinc/21/13/24/521211324.db2.gz CAAFAAGYSBXPEA-QWRGUYRKSA-N 0 0 251.326 2.303 10 10 CECERN COC(=O)C(C)(C)N[C@H](C)c1cc(OC)ccc1O ZINC000037085484 522804012 /nfs/dbraw/zinc/80/40/12/522804012.db2.gz JVDJQBZQYJGNJG-SECBINFHSA-N 0 0 267.325 2.003 10 10 CECERN Nc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1 ZINC000050891910 527494438 /nfs/dbraw/zinc/49/44/38/527494438.db2.gz DBSWISOGKYYVRO-UHFFFAOYSA-N 0 0 254.289 2.456 10 10 CECERN CC(C)[C@@H]1OCCC[C@@H]1C(=O)NCc1ccc(O)cc1O ZINC000910944039 638202622 /nfs/dbraw/zinc/20/26/22/638202622.db2.gz JTJXPXPFQOCVBI-ZFWWWQNUSA-N 0 0 293.363 2.165 10 10 CECERN COC[C@H](C)C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000171529490 639722687 /nfs/dbraw/zinc/72/26/87/639722687.db2.gz FHYHFQPBZNCIJZ-ZDUSSCGKSA-N 0 0 276.380 2.186 10 10 CECERN Nc1ccc(N2C(=O)CCCC2=O)cc1C(F)(F)F ZINC000034939970 361798668 /nfs/dbraw/zinc/79/86/68/361798668.db2.gz FTTOZJZFPIUNSS-UHFFFAOYSA-N 0 0 272.226 2.331 10 10 CECERN O=S(=O)(c1ccccc1)[C@H]1CNc2ccccc2N1 ZINC000616681540 348559070 /nfs/dbraw/zinc/55/90/70/348559070.db2.gz XFCQDCWPEFDXKE-AWEZNQCLSA-N 0 0 274.345 2.324 10 10 CECERN [NH3+][C@@H](CCF)c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000575439224 366287165 /nfs/dbraw/zinc/28/71/65/366287165.db2.gz QDSVTZKSBLJCER-QMMMGPOBSA-N 0 0 293.092 2.422 10 10 CECERN [O-]c1c(Cl)cccc1C[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000180067093 368367059 /nfs/dbraw/zinc/36/70/59/368367059.db2.gz JRPWTFSYDNIDGD-LBPRGKRZSA-N 0 0 292.770 2.474 10 10 CECERN Nc1ccc(CC(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)cc1 ZINC000161620244 261254234 /nfs/dbraw/zinc/25/42/34/261254234.db2.gz YROONCYUZCSZJA-SJLPKXTDSA-N 0 0 296.370 2.458 10 10 CECERN Cc1cnn(CC[NH2+][C@H](C)c2ccc(F)cc2[O-])c1 ZINC000185842791 262309665 /nfs/dbraw/zinc/30/96/65/262309665.db2.gz UWLBVYIGARYRLL-LLVKDONJSA-N 0 0 263.316 2.387 10 10 CECERN COC[C@H]1CCC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000226565015 329261250 /nfs/dbraw/zinc/26/12/50/329261250.db2.gz BPLOKHVTWZNKSQ-NSHDSACASA-N 0 0 253.317 2.390 10 10 CECERN CCOC(=O)N1CCC([NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000164931912 331305514 /nfs/dbraw/zinc/30/55/14/331305514.db2.gz OTYXVURZMQZTPT-UHFFFAOYSA-N 0 0 296.342 2.242 10 10 CECERN C[C@@H]1CCCN(C(=O)COc2ccc(N)cc2)[C@@H]1C ZINC000050563244 524193086 /nfs/dbraw/zinc/19/30/86/524193086.db2.gz VKMVXNMMFPFCQT-VXGBXAGGSA-N 0 0 262.353 2.295 10 10 CECERN O=C1COc2ccc(NCc3cccc(F)c3O)cc2N1 ZINC000164935139 639406184 /nfs/dbraw/zinc/40/61/84/639406184.db2.gz GHVGSYLWRUHVMV-UHFFFAOYSA-N 0 0 288.278 2.474 10 10 CECERN Oc1c(F)cccc1CNc1cccc(-n2cnnn2)c1 ZINC000164959327 639409209 /nfs/dbraw/zinc/40/92/09/639409209.db2.gz ZTAOBVCCVJOUQA-UHFFFAOYSA-N 0 0 285.282 2.119 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCC[C@@H](O)C1 ZINC000226611467 639556209 /nfs/dbraw/zinc/55/62/09/639556209.db2.gz AJGMROSGFLAFOA-ZYHUDNBSSA-N 0 0 253.317 2.172 10 10 CECERN Cn1cnc2ccc(Oc3ccc(N)cc3)cc2c1=O ZINC000139419614 344393965 /nfs/dbraw/zinc/39/39/65/344393965.db2.gz KAWCZJRZTYFOCO-UHFFFAOYSA-N 0 0 267.288 2.308 10 10 CECERN [O-]c1c(F)c(F)c(Br)cc1[C@@H]1CC[NH2+]1 ZINC000307175629 344720863 /nfs/dbraw/zinc/72/08/63/344720863.db2.gz WPXGEQCQOSTOJH-LURJTMIESA-N 0 0 264.069 2.467 10 10 CECERN C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(N)cc1 ZINC000205127155 539544007 /nfs/dbraw/zinc/54/40/07/539544007.db2.gz KWPSKQKWMXELSQ-SECBINFHSA-N 0 0 279.340 2.121 10 10 CECERN NC(=O)c1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616679205 348558137 /nfs/dbraw/zinc/55/81/37/348558137.db2.gz CRVBGPAWGRQNRY-CQSZACIVSA-N 0 0 253.305 2.364 10 10 CECERN COC(=O)Cc1cc(N(C)C)ccc1OC(F)(F)F ZINC000575396984 366278011 /nfs/dbraw/zinc/27/80/11/366278011.db2.gz JTWIAYKMWVNIKJ-UHFFFAOYSA-N 0 0 277.242 2.367 10 10 CECERN CC(=O)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000013481199 361428900 /nfs/dbraw/zinc/42/89/00/361428900.db2.gz ODHXQAROKZBNQO-UHFFFAOYSA-N 0 0 282.251 2.093 10 10 CECERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000170808098 367420525 /nfs/dbraw/zinc/42/05/25/367420525.db2.gz SCXPOJCRCIWWGL-JOYOIKCWSA-N 0 0 265.332 2.099 10 10 CECERN CC(=O)NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000005226366 170077403 /nfs/dbraw/zinc/07/74/03/170077403.db2.gz YBTSVWRNDHEOEK-UXBLZVDNSA-N 0 0 296.348 2.078 10 10 CECERN CCC(CC)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000008906525 170358589 /nfs/dbraw/zinc/35/85/89/170358589.db2.gz RGVJVGCSHCZBBK-UHFFFAOYSA-N 0 0 273.336 2.289 10 10 CECERN C[C@@H](Oc1ccc(N)cc1)C(=O)NC1CCCCC1 ZINC000020387795 171177363 /nfs/dbraw/zinc/17/73/63/171177363.db2.gz LYPOFCVBCHGSCD-LLVKDONJSA-N 0 0 262.353 2.485 10 10 CECERN COc1cc(OC)c(N2CCC(=O)C2)cc1Cl ZINC000037239885 173057326 /nfs/dbraw/zinc/05/73/26/173057326.db2.gz IGHNUMSIPRZWMY-UHFFFAOYSA-N 0 0 255.701 2.136 10 10 CECERN C[C@@H]1CCC[C@H](NS(=O)(=O)Cc2ccc(N)cc2)C1 ZINC000037254531 173065278 /nfs/dbraw/zinc/06/52/78/173065278.db2.gz ACBZPKLIZSXFRR-RISCZKNCSA-N 0 0 282.409 2.267 10 10 CECERN Nc1ccc(OCc2nc(-c3ccco3)no2)cc1 ZINC000038055578 174066750 /nfs/dbraw/zinc/06/67/50/174066750.db2.gz ZTHFMBZQBQOZEY-UHFFFAOYSA-N 0 0 257.249 2.491 10 10 CECERN COCCC1(C[NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000226615877 329262283 /nfs/dbraw/zinc/26/22/83/329262283.db2.gz PPYSWYXSJRJSAI-UHFFFAOYSA-N 0 0 253.317 2.438 10 10 CECERN CC(=O)NC1=NC(=O)C(=CNc2cccc(C)c2)S1 ZINC000618255354 348908053 /nfs/dbraw/zinc/90/80/53/348908053.db2.gz YRAAEKBKYIVFFV-XFFZJAGNSA-N 0 0 275.333 2.014 10 10 CECERN COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(OC)c1C2=O ZINC000014814363 361460560 /nfs/dbraw/zinc/46/05/60/361460560.db2.gz UPIWKOZOBCLHSX-UHFFFAOYSA-N 0 0 298.294 2.493 10 10 CECERN COC[C@@]1(C)CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000294119314 377911897 /nfs/dbraw/zinc/91/18/97/377911897.db2.gz DNJDSONDVFTSHO-AWEZNQCLSA-N 0 0 253.317 2.390 10 10 CECERN COC1=C[C@@H](C(F)(F)F)NN1c1ccc(N)cc1 ZINC000095764120 284756004 /nfs/dbraw/zinc/75/60/04/284756004.db2.gz SYVZJOKKPQGQEH-VIFPVBQESA-N 0 0 259.231 2.012 10 10 CECERN O=C1c2c(nc3ccccn32)-c2ccc([N+](=O)[O-])cc2C1=O ZINC000098178771 285014105 /nfs/dbraw/zinc/01/41/05/285014105.db2.gz SIQNPNRHNKQHFN-UHFFFAOYSA-N 0 0 293.238 2.289 10 10 CECERN CCO[C@@H]1CCCN(c2cc3c(cc2N)NC(=O)CC3)C1 ZINC000042421356 134890243 /nfs/dbraw/zinc/89/02/43/134890243.db2.gz HYHNMQKOLCPFLP-GFCCVEGCSA-N 0 0 289.379 2.159 10 10 CECERN C[C@@H]1OCCC[C@H]1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000190707764 400294370 /nfs/dbraw/zinc/29/43/70/400294370.db2.gz HZYPHKNQMNGCEH-WCQYABFASA-N 0 0 294.370 2.323 10 10 CECERN CN(Cc1cccc(C(N)=O)c1)c1ccc(N)cc1 ZINC000020374640 171170613 /nfs/dbraw/zinc/17/06/13/171170613.db2.gz KPSFXCFUSBTMRJ-UHFFFAOYSA-N 0 0 255.321 2.004 10 10 CECERN C[C@@H]1CCC[C@@H](NS(=O)(=O)Cc2ccc(N)cc2)C1 ZINC000037254535 173065256 /nfs/dbraw/zinc/06/52/56/173065256.db2.gz ACBZPKLIZSXFRR-BXUZGUMPSA-N 0 0 282.409 2.267 10 10 CECERN CC[C@@H](C)[NH2+][C@@](C)(C(=O)[O-])c1ccc(N(C)C)cc1 ZINC000038065932 174077363 /nfs/dbraw/zinc/07/73/63/174077363.db2.gz VQIBNBBBGZDTBD-IAQYHMDHSA-N 0 0 264.369 2.441 10 10 CECERN CC(C)S(=O)(=O)N(C)[C@H](C)c1ccccc1O ZINC000038089833 174103150 /nfs/dbraw/zinc/10/31/50/174103150.db2.gz MFLGNRDRWUIPKP-SNVBAGLBSA-N 0 0 257.355 2.123 10 10 CECERN Nc1ccc(NC(=O)c2n[nH]c3ccccc32)cc1 ZINC000039073148 174162454 /nfs/dbraw/zinc/16/24/54/174162454.db2.gz RXTYUAFWRWLDSK-UHFFFAOYSA-N 0 0 252.277 2.397 10 10 CECERN C[C@@H]1CCCN(C(=O)COc2ccc(N)cc2)[C@H]1C ZINC000050563246 524193865 /nfs/dbraw/zinc/19/38/65/524193865.db2.gz VKMVXNMMFPFCQT-NEPJUHHUSA-N 0 0 262.353 2.295 10 10 CECERN CCN1CCC[C@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000158730915 625033304 /nfs/dbraw/zinc/03/33/04/625033304.db2.gz CQABXSRGORPTBG-LBPRGKRZSA-N 0 0 252.333 2.105 10 10 CECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H](O)c1ccsc1 ZINC000226610563 628910820 /nfs/dbraw/zinc/91/08/20/628910820.db2.gz BTLUAXLMULVFOC-GFCCVEGCSA-N 0 0 267.325 2.416 10 10 CECERN CNC(=O)Cc1ccc(NCc2cccc(F)c2O)cc1 ZINC000164976756 639409071 /nfs/dbraw/zinc/40/90/71/639409071.db2.gz ONTRDMIPWLUUEQ-UHFFFAOYSA-N 0 0 288.322 2.432 10 10 CECERN