smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000000569541 180824069 /nfs/dbraw/zinc/82/40/69/180824069.db2.gz OZRHVAVPTMZTGC-UHFFFAOYSA-N 0 0 310.701 2.281 40 30 DEEBRN O/N=C1/C(c2ccccc2)=Nc2nnnn2[C@H]1c1ccccc1 ZINC000005684862 283711112 /nfs/dbraw/zinc/71/11/12/283711112.db2.gz RBBMVGUGKGBRIB-NOMGLIDZSA-N 0 0 304.313 2.227 40 30 DEEBRN C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)C(C)C)CC1 ZINC000019445967 182123555 /nfs/dbraw/zinc/12/35/55/182123555.db2.gz HDAHGYUWXBUTPK-MRXNPFEDSA-N 0 0 318.469 2.289 40 30 DEEBRN CCOC(=O)C(Br)=NNc1ccc([N+](=O)[O-])cc1 ZINC000039268974 183015835 /nfs/dbraw/zinc/01/58/35/183015835.db2.gz YMSGGNAAHDVJMH-LCYFTJDESA-N 0 0 316.111 2.278 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc(Br)cc1 ZINC000242718256 257120564 /nfs/dbraw/zinc/12/05/64/257120564.db2.gz XHHRRKXICWQSCH-QJPTWQEYSA-N 0 0 317.204 2.165 40 30 DEEBRN Cc1cc(/C=N/O)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072222602 257123871 /nfs/dbraw/zinc/12/38/71/257123871.db2.gz SXEAXBSOKWAZTE-WOJGMQOQSA-N 0 0 320.393 2.255 40 30 DEEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 ZINC000218190631 257130358 /nfs/dbraw/zinc/13/03/58/257130358.db2.gz HWTSBABURSBTHM-GARJFASQSA-N 0 0 300.177 2.099 40 30 DEEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC ZINC000218360509 257130555 /nfs/dbraw/zinc/13/05/55/257130555.db2.gz UNTITUHUSQOYNZ-HRCADAONSA-N 0 0 307.415 2.442 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)COC ZINC000218374794 257130705 /nfs/dbraw/zinc/13/07/05/257130705.db2.gz VTYBBHMDSNFEJN-MJBXVCDLSA-N 0 0 313.806 2.397 40 30 DEEBRN CN(C)N/C(=C\C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 ZINC000006878686 401733204 /nfs/dbraw/zinc/73/32/04/401733204.db2.gz GRDOSQAQKUIWIK-YFHOEESVSA-N 0 0 303.240 2.133 40 30 DEEBRN Cc1sc(NC(=O)CSc2nncn2C)c(C#N)c1C ZINC000000418132 401697142 /nfs/dbraw/zinc/69/71/42/401697142.db2.gz MNWLELNTWBWDNM-UHFFFAOYSA-N 0 0 307.404 2.096 40 30 DEEBRN O=C1C=CC(=O)C(Cc2ccc(CC3=CC(=O)C=CC3=O)cc2)=C1 ZINC000001556308 401708497 /nfs/dbraw/zinc/70/84/97/401708497.db2.gz WYQVNAUDNJNNIC-UHFFFAOYSA-N 0 0 318.328 2.040 40 30 DEEBRN C=C(C)[C@@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)c1cccs1 ZINC000001641841 401708807 /nfs/dbraw/zinc/70/88/07/401708807.db2.gz DKKGMWQNBVYUFD-CJNGLKHVSA-N 0 0 307.415 2.149 40 30 DEEBRN CCCC#C[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C1CCCC1 ZINC000001640770 401709299 /nfs/dbraw/zinc/70/92/99/401709299.db2.gz XDXCEWNBVOZWDO-IEBWSBKVSA-N 0 0 319.445 2.349 40 30 DEEBRN Cc1cc(=O)[nH]c(NN=Cc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000013302187 401798381 /nfs/dbraw/zinc/79/83/81/401798381.db2.gz VSGZVEUBAAEZPM-JFQJCAQQSA-N 0 0 318.205 2.220 40 30 DEEBRN C=CCN1c2ccc(Br)cc2[C@](O)(CC(C)=O)C1=O ZINC000013568773 401801625 /nfs/dbraw/zinc/80/16/25/401801625.db2.gz RTMMACFHSSVUCN-CQSZACIVSA-N 0 0 324.174 2.148 40 30 DEEBRN C=CCOCc1cncc2c1CCN(C(=O)N1CCCC1)C2 ZINC000096189376 402066868 /nfs/dbraw/zinc/06/68/68/402066868.db2.gz ZEVWNEQXVMNQHF-UHFFFAOYSA-N 0 0 301.390 2.358 40 30 DEEBRN NS(=O)(=O)c1ccc(/N=C\c2cnc3ccccc3n2)cc1 ZINC000104202487 402201073 /nfs/dbraw/zinc/20/10/73/402201073.db2.gz XGKNIPYBIMLSLI-MFOYZWKCSA-N 0 0 312.354 2.028 40 30 DEEBRN COc1ccccc1[C@@H]1CC(=O)C=C(Nc2nonc2N)C1 ZINC000102331032 402165239 /nfs/dbraw/zinc/16/52/39/402165239.db2.gz KNEVDFXAKAQFSD-VIFPVBQESA-N 0 0 300.318 2.103 40 30 DEEBRN C=C(Nc1ccc(OC)cc1OC)C(=O)Cc1cccc[n+]1[O-] ZINC000102941398 402174947 /nfs/dbraw/zinc/17/49/47/402174947.db2.gz YRYWCNPSCMUYSI-UHFFFAOYSA-N 0 0 314.341 2.075 40 30 DEEBRN C[C@@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 ZINC000225867611 402324815 /nfs/dbraw/zinc/32/48/15/402324815.db2.gz PKRRKBHHOGXDRP-BETUJISGSA-N 0 0 312.421 2.206 40 30 DEEBRN N#C[C@@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032851 402294326 /nfs/dbraw/zinc/29/43/26/402294326.db2.gz UCXCVOVWRAUQCM-IXDOHACOSA-N 0 0 313.378 2.129 40 30 DEEBRN CCc1nn(C)cc1N[C@H]1CCN(c2sccc2C#N)C1=O ZINC000274938069 403097466 /nfs/dbraw/zinc/09/74/66/403097466.db2.gz QMIJVWZIVWVKQG-LBPRGKRZSA-N 0 0 315.402 2.133 40 30 DEEBRN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C1(c2cccc(C#N)c2)CC1 ZINC000435268628 404966623 /nfs/dbraw/zinc/96/66/23/404966623.db2.gz NMGCUJNAHUGVIZ-HNNXBMFYSA-N 0 0 321.384 2.141 40 30 DEEBRN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C#N)C[C@@H](C)O1 ZINC000003220621 288275817 /nfs/dbraw/zinc/27/58/17/288275817.db2.gz RJIANUBCRNKTDU-VXGBXAGGSA-N 0 0 307.357 2.374 40 30 DEEBRN C=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OC ZINC000409033824 526833241 /nfs/dbraw/zinc/83/32/41/526833241.db2.gz GDGHEVYJIBZIMG-XFXZXTDPSA-N 0 0 318.398 2.290 40 30 DEEBRN C#CCn1cc(/C=C2\SC(NC(C)=O)=NC2=O)c2ccccc21 ZINC000408532903 527177000 /nfs/dbraw/zinc/17/70/00/527177000.db2.gz WSOVVNTZMZTIHX-DHDCSXOGSA-N 0 0 323.377 2.381 40 30 DEEBRN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1O ZINC000409243630 527227516 /nfs/dbraw/zinc/22/75/16/527227516.db2.gz XFXVPYLTIUDYMX-XYOKQWHBSA-N 0 0 302.330 2.042 40 30 DEEBRN Cc1cc(=O)oc2cc(NC=C3C(=O)C=C(C)OC3=O)ccc12 ZINC001547138742 1072599017 /nfs/dbraw/zinc/59/90/17/1072599017.db2.gz RADDEWRMFUZQEG-MDWZMJQESA-N 0 0 311.293 2.427 40 30 DEEBRN COc1ccc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)c(OC)c1 ZINC000000147739 180708394 /nfs/dbraw/zinc/70/83/94/180708394.db2.gz BQLSVZUCIFAEJE-OAHLLOKOSA-N 0 0 314.345 2.173 40 30 DEEBRN O=C(NCc1ccc2ncccc2c1)N1CC[C@@](F)(CO)C1 ZINC000328724856 539910018 /nfs/dbraw/zinc/91/00/18/539910018.db2.gz YURDMFAFEMXDGV-INIZCTEOSA-N 0 0 303.337 2.055 40 30 DEEBRN COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1 ZINC000004169151 181081228 /nfs/dbraw/zinc/08/12/28/181081228.db2.gz SJOLYNKNXMKTRX-UHFFFAOYSA-N 0 0 304.375 2.216 40 30 DEEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1 ZINC000004540462 181121656 /nfs/dbraw/zinc/12/16/56/181121656.db2.gz GXHLVKCPGZBKQB-OAHLLOKOSA-N 0 0 319.357 2.016 40 30 DEEBRN O=C(C=C1N[C@@H]2CCCC[C@@H]2NC1=O)c1ccc(Cl)cc1 ZINC000004548615 181123077 /nfs/dbraw/zinc/12/30/77/181123077.db2.gz ADZVPYLQAPRLNN-JLLHCWJZSA-N 0 0 304.777 2.437 40 30 DEEBRN N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)C31CC1 ZINC000005027863 181192131 /nfs/dbraw/zinc/19/21/31/181192131.db2.gz DOMONBMECHFZQX-GEEKYZPCSA-N 0 0 304.349 2.255 40 30 DEEBRN Cc1[nH]nc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1C ZINC000329021538 291466337 /nfs/dbraw/zinc/46/63/37/291466337.db2.gz SWOJHGQHNFXINO-XJKSGUPXSA-N 0 0 302.378 2.094 40 30 DEEBRN C=CCO[C@@H]1CN(C(=O)c2ccccc2F)[C@@H]2CCCO[C@H]12 ZINC000096042366 193495038 /nfs/dbraw/zinc/49/50/38/193495038.db2.gz LDSVZVWVYCJNRC-OAGGEKHMSA-N 0 0 305.349 2.400 40 30 DEEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 ZINC000018156944 182095118 /nfs/dbraw/zinc/09/51/18/182095118.db2.gz ZIGVRTQQZFHRGW-PTGFTAGUSA-N 0 0 323.418 2.489 40 30 DEEBRN Cn1c2ccccc2c2nnc(N=NCc3cccnc3)nc21 ZINC000031771993 182622883 /nfs/dbraw/zinc/62/28/83/182622883.db2.gz OVIAKIUIWAZNAD-ZDLGFXPLSA-N 0 0 303.329 2.358 40 30 DEEBRN CCCCOc1ccccc1/C=C/C(=O)ON1C(=O)CCC1=O ZINC000097940150 257133621 /nfs/dbraw/zinc/13/36/21/257133621.db2.gz KXBLPXNYMKCCON-DHZHZOJOSA-N 0 0 317.341 2.486 40 30 DEEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)CC ZINC000242649145 257120282 /nfs/dbraw/zinc/12/02/82/257120282.db2.gz RWDYZMBBACSBOU-ARFHVFGLSA-N 0 0 323.414 2.142 40 30 DEEBRN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 ZINC000242701445 257120413 /nfs/dbraw/zinc/12/04/13/257120413.db2.gz WEEBFVNIMUNMTH-ZACQAIPSSA-N 0 0 312.394 2.156 40 30 DEEBRN Cc1cc(C#N)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072222605 257124624 /nfs/dbraw/zinc/12/46/24/257124624.db2.gz NCNGILZYIFSESA-UHFFFAOYSA-N 0 0 302.378 2.319 40 30 DEEBRN CC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1nccs1 ZINC000039379148 257217519 /nfs/dbraw/zinc/21/75/19/257217519.db2.gz LVRONARBBWGAEW-IZZDOVSWSA-N 0 0 316.338 2.483 40 30 DEEBRN CN(C(=O)c1ccc(C#N)cc1)c1nnc([C@H]2CCOC2)s1 ZINC000001348802 401705869 /nfs/dbraw/zinc/70/58/69/401705869.db2.gz RIQSZSGEPGCCRB-LBPRGKRZSA-N 0 0 314.370 2.190 40 30 DEEBRN CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2cnccn2)s1 ZINC000001348964 401706062 /nfs/dbraw/zinc/70/60/62/401706062.db2.gz UFFOLOQJRKWHCO-UHFFFAOYSA-N 0 0 322.353 2.143 40 30 DEEBRN Cc1ccc(S(=O)(=O)O[C@]23CC[C@@H]4C[C@H]2CC[C@@]43O)cc1 ZINC000002321990 401712897 /nfs/dbraw/zinc/71/28/97/401712897.db2.gz OUQYXICAGIWFHJ-RRCSTGOVSA-N 0 0 308.399 2.394 40 30 DEEBRN CCOC(=O)[C@@H](C#N)[C@@H](/C=C\c1ccccc1)N1CCOCC1 ZINC000031659616 401872765 /nfs/dbraw/zinc/87/27/65/401872765.db2.gz JXLCBXAGTUQUFL-LZDOZHLXSA-N 0 0 314.385 2.103 40 30 DEEBRN CS(=O)(=O)c1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1 ZINC000095096125 402026044 /nfs/dbraw/zinc/02/60/44/402026044.db2.gz OZSHQBCGGHVPPA-ONGXEEELSA-N 0 0 310.293 2.109 40 30 DEEBRN C=CCOCc1cncc2c1CCN(C(=O)c1cccnc1)C2 ZINC000096059291 402054009 /nfs/dbraw/zinc/05/40/09/402054009.db2.gz WUCKUPHOVQRVIT-UHFFFAOYSA-N 0 0 309.369 2.378 40 30 DEEBRN C=CCO[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@@H]2CCCO[C@H]12 ZINC000097953781 402133515 /nfs/dbraw/zinc/13/35/15/402133515.db2.gz BVSLXGIQASGFAK-OAGGEKHMSA-N 0 0 305.349 2.400 40 30 DEEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)[C@@]2(N)C#N)cc1 ZINC000218044720 402294073 /nfs/dbraw/zinc/29/40/73/402294073.db2.gz RUWGGRWSZFLMLO-IKGGRYGDSA-N 0 0 312.394 2.156 40 30 DEEBRN C=CCO[C@@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12 ZINC000008297135 275748267 /nfs/dbraw/zinc/74/82/67/275748267.db2.gz PHPAGAAOHHYHHT-OLZOCXBDSA-N 0 0 306.749 2.078 40 30 biogenic,in-vitro DEEBRN C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 ZINC000031163144 277814743 /nfs/dbraw/zinc/81/47/43/277814743.db2.gz DDHXERAMOVJOAJ-JFOHDYCDSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000013320727 277815422 /nfs/dbraw/zinc/81/54/22/277815422.db2.gz GYTSMBNRXNOQKU-WNOSKKOXSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN COC(=O)c1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 ZINC000408964434 533965537 /nfs/dbraw/zinc/96/55/37/533965537.db2.gz RNSFTIIBCBQLAJ-VXLYETTFSA-N 0 0 312.325 2.088 40 30 DEEBRN CCCCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000408709607 528134542 /nfs/dbraw/zinc/13/45/42/528134542.db2.gz UYMSDVDWQNTIQJ-UHFFFAOYSA-N 0 0 306.362 2.440 40 30 DEEBRN CN(C)c1ccc(N=C2C(N)=NN(c3ccccc3)C2=O)cc1 ZINC000016186415 282280758 /nfs/dbraw/zinc/28/07/58/282280758.db2.gz LDHMOEAGHFMAEU-CYVLTUHYSA-N 0 0 307.357 2.144 40 30 DEEBRN CCOC(=O)C(Sc1nc2c(cc1C#N)CCCC2)=C(C)O ZINC000004451119 181110169 /nfs/dbraw/zinc/11/01/69/181110169.db2.gz IUZXAZYAACBKDD-CQSZACIVSA-N 0 0 318.398 2.445 40 30 DEEBRN C=C1C[C@@H](c2ccc(S(=O)(=O)N(CC)CC)cc2)OC1=O ZINC000005062863 181199288 /nfs/dbraw/zinc/19/92/88/181199288.db2.gz OGGLNGZFLUHQQL-AWEZNQCLSA-N 0 0 309.387 2.261 40 30 DEEBRN Cc1cnn(-c2cc(NN=Cc3cccc([N+](=O)[O-])c3)ncn2)c1 ZINC000005509869 181251527 /nfs/dbraw/zinc/25/15/27/181251527.db2.gz DBMDPJBFPOHXIP-QGMBQPNBSA-N 0 0 323.316 2.325 40 30 DEEBRN C=CCN1C(=O)/C(=C/C(C)=C/c2ccco2)C(=O)NC1=S ZINC000231263809 356284414 /nfs/dbraw/zinc/28/44/14/356284414.db2.gz QERLCFMKZHRNNS-AXDLQRQNSA-N 0 0 302.355 2.039 40 30 DEEBRN CCOC(=O)CSc1[nH]c2nc(C)nc(Cl)c2c1C#N ZINC000005829179 181287839 /nfs/dbraw/zinc/28/78/39/181287839.db2.gz NTLTYMXTIUOUGZ-UHFFFAOYSA-N 0 0 310.766 2.447 40 30 DEEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccnc2)cc1 ZINC000006089805 181311850 /nfs/dbraw/zinc/31/18/50/181311850.db2.gz MOILZKGQLYINQV-OAHLLOKOSA-N 0 0 324.336 2.346 40 30 DEEBRN O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1 ZINC000006093392 181311856 /nfs/dbraw/zinc/31/18/56/181311856.db2.gz XDICRFJOPMLLET-FRKPEAEDSA-N 0 0 303.705 2.486 40 30 DEEBRN CCCc1nn2c(nnc(C#N)c2N)c1-c1ccc(OC)cc1 ZINC000020636135 182240242 /nfs/dbraw/zinc/24/02/42/182240242.db2.gz XHDOICFXMYIWQQ-UHFFFAOYSA-N 0 0 308.345 2.206 40 30 DEEBRN CC[C@@]1(C)NC(=O)N(N=CC=Cc2ccccc2OC)C1=O ZINC000020934835 182255008 /nfs/dbraw/zinc/25/50/08/182255008.db2.gz WDVOMVDHSGYROV-ATZLLEMFSA-N 0 0 301.346 2.415 40 30 DEEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(C)(=O)=O ZINC000252516128 257106457 /nfs/dbraw/zinc/10/64/57/257106457.db2.gz QEYLAYSHAPJFHL-ARFHVFGLSA-N 0 0 307.415 2.306 40 30 DEEBRN CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)c1ccccc1 ZINC000034173703 257129672 /nfs/dbraw/zinc/12/96/72/257129672.db2.gz QMCZMSKKAHWYBJ-LBPRGKRZSA-N 0 0 315.391 2.229 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)COC ZINC000218374638 257130981 /nfs/dbraw/zinc/13/09/81/257130981.db2.gz VTYBBHMDSNFEJN-MCIONIFRSA-N 0 0 313.806 2.397 40 30 DEEBRN COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2C=O)cc1 ZINC000218103376 257131618 /nfs/dbraw/zinc/13/16/18/257131618.db2.gz QVQROCXJISPUNR-ZACQAIPSSA-N 0 0 316.378 2.450 40 30 DEEBRN CCOC(=O)c1cccc(-c2ccc(/C=N/NC(N)=S)o2)c1 ZINC000006844401 401733530 /nfs/dbraw/zinc/73/35/30/401733530.db2.gz KAJDGQKMVAEMQX-RQZCQDPDSA-N 0 0 317.370 2.290 40 30 DEEBRN C=CCN(c1ccc(C(=O)NCC(C)C)cc1)S(C)(=O)=O ZINC000000571953 401701801 /nfs/dbraw/zinc/70/18/01/401701801.db2.gz OHXSYFPKSLBDSP-UHFFFAOYSA-N 0 0 310.419 2.024 40 30 DEEBRN Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001650116 401708850 /nfs/dbraw/zinc/70/88/50/401708850.db2.gz VWEUESNEPMAXPJ-LICLKQGHSA-N 0 0 323.312 2.337 40 30 DEEBRN O=C1C=C([C@@H](O)c2cccc3c2OCO3)C(=O)c2ccccc21 ZINC000001689038 401709622 /nfs/dbraw/zinc/70/96/22/401709622.db2.gz UZOUOJGPRKLCDH-KRWDZBQOSA-N 0 0 308.289 2.454 40 30 DEEBRN C=CCNC(=O)[C@@H]1C=CCN1C(=O)Nc1ccccc1Cl ZINC000013566185 401801276 /nfs/dbraw/zinc/80/12/76/401801276.db2.gz ZYQVHDYYPCAGGW-ZDUSSCGKSA-N 0 0 305.765 2.415 40 30 DEEBRN COC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 ZINC000012222495 401781996 /nfs/dbraw/zinc/78/19/96/401781996.db2.gz JHICMFAGCSGWOZ-UHFFFAOYSA-N 0 0 303.321 2.454 40 30 DEEBRN C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000031163152 401868597 /nfs/dbraw/zinc/86/85/97/401868597.db2.gz DDHXERAMOVJOAJ-WNOSKKOXSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN CCOC[C@H]1Cn2ccnc2CN(Cc2cccc(C#N)c2)C1 ZINC000096187795 402066239 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C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@H]1C ZINC000226278578 402326763 /nfs/dbraw/zinc/32/67/63/402326763.db2.gz IGRLRVMODOHHSZ-CQSZACIVSA-N 0 0 324.384 2.436 40 30 DEEBRN C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1C ZINC000248044203 402581357 /nfs/dbraw/zinc/58/13/57/402581357.db2.gz UQKXJXULJGEISK-BPUTZDHNSA-N 0 0 305.374 2.410 40 30 DEEBRN COC(=O)/C=C1\S/C(=N/c2ccc(F)c(F)c2)N(C)C1=O ZINC000020220273 277306899 /nfs/dbraw/zinc/30/68/99/277306899.db2.gz XZYAQILCUXOKTJ-NZSUIAPYSA-N 0 0 312.297 2.214 40 30 DEEBRN Cn1ccnc1N1CCC(NC(=O)CCc2cscn2)CC1 ZINC000328783119 534792496 /nfs/dbraw/zinc/79/24/96/534792496.db2.gz VGDOEUDWSPJZKR-UHFFFAOYSA-N 0 0 319.434 2.435 40 30 DEEBRN Nc1nc(N)nc(N=NCc2cccc(Oc3ccccc3)c2)n1 ZINC000085883600 527555604 /nfs/dbraw/zinc/55/56/04/527555604.db2.gz YKCBNINIZZZBMO-GRSHGNNSSA-N 0 0 321.344 2.274 40 30 DEEBRN C#CCSc1nnnn1-c1ccc(Br)c(C)c1 ZINC000001579734 180874982 /nfs/dbraw/zinc/87/49/82/180874982.db2.gz MZYMILHVEGGJOR-UHFFFAOYSA-N 0 0 309.192 2.459 40 30 DEEBRN 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181369375 /nfs/dbraw/zinc/36/93/75/181369375.db2.gz ZNACFFGQSBRTKE-SFQUDFHCSA-N 0 0 319.386 2.183 40 30 DEEBRN Cc1cc(=O)[nH]c(NN[C@H](C#N)c2c(O)ccc3ccccc32)n1 ZINC000017219221 182080287 /nfs/dbraw/zinc/08/02/87/182080287.db2.gz BITKFFANZCHSPD-CYBMUJFWSA-N 0 0 321.340 2.119 40 30 DEEBRN C=CCN1CCN([C@@H](CCC)c2nnnn2C2CCCC2)CC1 ZINC000019501867 182125910 /nfs/dbraw/zinc/12/59/10/182125910.db2.gz OGNIXYDXQZDQIZ-INIZCTEOSA-N 0 0 318.469 2.433 40 30 DEEBRN CNC(=S)NCCNc1nc2cc(C)c(C)cc2cc1C#N ZINC000035312848 182770206 /nfs/dbraw/zinc/77/02/06/182770206.db2.gz MUKIIZOBXKHKMW-UHFFFAOYSA-N 0 0 313.430 2.229 40 30 DEEBRN COc1ccc(/C=N/n2cnnc2)cc1COc1cccnc1 ZINC000039141448 183014771 /nfs/dbraw/zinc/01/47/71/183014771.db2.gz IMVUDUALBISTFS-DNTJNYDQSA-N 0 0 309.329 2.143 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC ZINC000225653575 257120864 /nfs/dbraw/zinc/12/08/64/257120864.db2.gz VTYBBHMDSNFEJN-BFHYXJOUSA-N 0 0 313.806 2.397 40 30 DEEBRN N#C[C@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032761 257131349 /nfs/dbraw/zinc/13/13/49/257131349.db2.gz UCXCVOVWRAUQCM-IKGGRYGDSA-N 0 0 313.378 2.129 40 30 DEEBRN Oc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1O ZINC000007013401 401735031 /nfs/dbraw/zinc/73/50/31/401735031.db2.gz DBRSYFDLMADFPR-LICLKQGHSA-N 0 0 301.371 2.096 40 30 DEEBRN Cc1ccc(S(=O)(=O)OCC2COC(C(C)C)OC2)cc1 ZINC000001590547 401708216 /nfs/dbraw/zinc/70/82/16/401708216.db2.gz MVJMAZKCDSMHFO-UHFFFAOYSA-N 0 0 314.403 2.345 40 30 DEEBRN C=CCNC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000013716017 401803562 /nfs/dbraw/zinc/80/35/62/401803562.db2.gz XECKQLPHXQHROB-OAHLLOKOSA-N 0 0 324.446 2.150 40 30 DEEBRN CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(CCC#N)c2C)C1 ZINC000008636081 401754419 /nfs/dbraw/zinc/75/44/19/401754419.db2.gz APVBSGNNCXGQFM-ZIAGYGMSSA-N 0 0 301.394 2.145 40 30 biogenic,in-vitro DEEBRN C=CCn1nnc(NC(=O)c2cccc(O[C@@H](C)CC)c2)n1 ZINC000010148905 401768508 /nfs/dbraw/zinc/76/85/08/401768508.db2.gz DSOUKRKVHDPVPE-NSHDSACASA-N 0 0 301.350 2.289 40 30 DEEBRN C=CCc1ccccc1OC[C@@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000036023195 401901263 /nfs/dbraw/zinc/90/12/63/401901263.db2.gz VHNWBUCAXBKHCL-ZOBUZTSGSA-N 0 0 305.418 2.264 40 30 DEEBRN O=C([C@H]1O[C@@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000049181747 402013662 /nfs/dbraw/zinc/01/36/62/402013662.db2.gz VOXQNTWMJFAWIA-HMQGTJFBSA-N 0 0 301.342 2.208 40 30 biogenic,in-vitro DEEBRN C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1cccn1C)C2 ZINC000096229891 402073265 /nfs/dbraw/zinc/07/32/65/402073265.db2.gz OKAICCHDGDNZSY-SFHVURJKSA-N 0 0 315.417 2.198 40 30 DEEBRN COC(=O)C(O)=CC(=O)c1cc(Cl)c(OC)cc1OC ZINC000100027839 402139373 /nfs/dbraw/zinc/13/93/73/402139373.db2.gz JUMRFNMSBLJYJG-YHYXMXQVSA-N 0 0 300.694 2.155 40 30 DEEBRN O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]([N+](=O)[O-])O2 ZINC000100929303 402142732 /nfs/dbraw/zinc/14/27/32/402142732.db2.gz PJFCXKYEJOIGMV-JSGCOSHPSA-N 0 0 304.258 2.319 40 30 DEEBRN COc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C=C2C)cc1 ZINC000005232203 286347064 /nfs/dbraw/zinc/34/70/64/286347064.db2.gz IJLFBBSTFIBCBZ-JQIJEIRASA-N 0 0 305.355 2.300 40 30 DEEBRN CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccnc2)n1 ZINC000329037023 404209383 /nfs/dbraw/zinc/20/93/83/404209383.db2.gz RLNCHQMGJUELAV-UHFFFAOYSA-N 0 0 316.368 2.429 40 30 DEEBRN Cc1cccc(-n2nnc3c2/C(=N/O)c2ccccc2C3=O)c1 ZINC000100249649 281188878 /nfs/dbraw/zinc/18/88/78/281188878.db2.gz ATDGLJXHVDFUTC-XMHGGMMESA-N 0 0 304.309 2.347 40 30 DEEBRN CC(C)(C)OC(=O)[C@@H](CC=O)NC(=O)OCc1ccccc1 ZINC000034006543 518843533 /nfs/dbraw/zinc/84/35/33/518843533.db2.gz PCYZDYXUDRDZHG-CYBMUJFWSA-N 0 0 307.346 2.212 40 30 DEEBRN CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000040434859 534899138 /nfs/dbraw/zinc/89/91/38/534899138.db2.gz AIYULLLBUNCRBW-ZDUSSCGKSA-N 0 0 302.378 2.447 40 30 DEEBRN C/N=C1/S/C(=C\c2ccccc2N2CCOCC2)C(=O)N1C ZINC000408928566 526416721 /nfs/dbraw/zinc/41/67/21/526416721.db2.gz CJZZULJDHOESKV-UGCQAGLLSA-N 0 0 317.414 2.055 40 30 DEEBRN CCCCCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000226822147 528134302 /nfs/dbraw/zinc/13/43/02/528134302.db2.gz UVGZCORWFHXKHH-UHFFFAOYSA-N 0 0 317.389 2.409 40 30 DEEBRN CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2 ZINC000004057229 181067461 /nfs/dbraw/zinc/06/74/61/181067461.db2.gz PUJPOIHBALWYLW-UHFFFAOYSA-N 0 0 318.398 2.365 40 30 DEEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(C)(=O)=O ZINC000218375990 356273697 /nfs/dbraw/zinc/27/36/97/356273697.db2.gz QEYLAYSHAPJFHL-PMPSAXMXSA-N 0 0 307.415 2.306 40 30 DEEBRN CCOC(=O)N=C(NC(=O)OCC)c1cccc([N+](=O)[O-])c1 ZINC000005717067 181276070 /nfs/dbraw/zinc/27/60/70/181276070.db2.gz XHPIDSKOCQRTKY-UHFFFAOYSA-N 0 0 309.278 2.244 40 30 DEEBRN NC(=S)NNC1=CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000006575603 181356586 /nfs/dbraw/zinc/35/65/86/181356586.db2.gz OYCYPIGOUCFLBI-NISQSXRWSA-N 0 0 324.409 2.354 40 30 DEEBRN Oc1ccc(/C=N\NC(=S)NCc2ccccc2)c(O)c1 ZINC000016480020 182046817 /nfs/dbraw/zinc/04/68/17/182046817.db2.gz POQPXHRKLFLVPF-YVLHZVERSA-N 0 0 301.371 2.096 40 30 DEEBRN N#Cc1cccc(C(=O)N2CCC(O)(c3ccccn3)CC2)c1 ZINC000019401161 182121896 /nfs/dbraw/zinc/12/18/96/182121896.db2.gz YVUHSOSDFIETQV-UHFFFAOYSA-N 0 0 307.353 2.077 40 30 DEEBRN O=[N+]([O-])c1ccc(/C=C\C(CCN2CCOCC2)=N\O)cc1 ZINC000005766220 401730891 /nfs/dbraw/zinc/73/08/91/401730891.db2.gz NIKBMIRIFUMZFU-CORCZCPVSA-N 0 0 305.334 2.161 40 30 DEEBRN C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000015057408 401815004 /nfs/dbraw/zinc/81/50/04/401815004.db2.gz GYTSMBNRXNOQKU-ODVANORSSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN Cn1c2ccccc2c2nnc(N=NCc3ccncc3)nc21 ZINC000031771994 401873611 /nfs/dbraw/zinc/87/36/11/401873611.db2.gz RAMJJNBFWVTJQA-ZDLGFXPLSA-N 0 0 303.329 2.358 40 30 DEEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccnc1)C2 ZINC000096056910 402053749 /nfs/dbraw/zinc/05/37/49/402053749.db2.gz ISXSSROFSMYRON-FUHWJXTLSA-N 0 0 316.401 2.296 40 30 DEEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccsc1 ZINC000096060496 402055079 /nfs/dbraw/zinc/05/50/79/402055079.db2.gz ZPBSFUALJDNUIT-AWEZNQCLSA-N 0 0 304.419 2.179 40 30 DEEBRN Cc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 ZINC000070462097 402261873 /nfs/dbraw/zinc/26/18/73/402261873.db2.gz KTNJXJONHRDYDF-UHFFFAOYSA-N 0 0 320.396 2.411 40 30 DEEBRN C=CCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 ZINC000225870271 402325058 /nfs/dbraw/zinc/32/50/58/402325058.db2.gz GTVFXWQEZOIYBE-UHFFFAOYSA-N 0 0 307.401 2.455 40 30 DEEBRN Cc1n[nH]cc1CNC(=O)N1CCC(c2nccs2)CC1 ZINC000328870829 404165824 /nfs/dbraw/zinc/16/58/24/404165824.db2.gz PQXHFJRUCHWHLZ-UHFFFAOYSA-N 0 0 305.407 2.468 40 30 DEEBRN C/C(Cl)=C\CN1C(=O)/C(=N\NC(N)=S)c2cccc(C)c21 ZINC000004754270 275730686 /nfs/dbraw/zinc/73/06/86/275730686.db2.gz SOBBXVMSVWPYFP-GIBFOZDASA-N 0 0 322.821 2.022 40 30 DEEBRN CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975350 279251664 /nfs/dbraw/zinc/25/16/64/279251664.db2.gz GIKJCLQTRRVTPR-NJERVBSYSA-N 0 0 312.416 2.024 40 30 DEEBRN O=[N+]([O-])C1=C/C(=N\Br)C=C/C1=N\Br ZINC000017130219 280352842 /nfs/dbraw/zinc/35/28/42/280352842.db2.gz XYDHHSBULUTVBH-DHPVUTNOSA-N 0 0 308.917 2.219 40 30 DEEBRN C=CCOc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1Cl ZINC000409369754 526894753 /nfs/dbraw/zinc/89/47/53/526894753.db2.gz GCDQCYTZPRSBTB-LLVKDONJSA-N 0 0 304.737 2.081 40 30 DEEBRN N=c1sccn1CC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000026441426 527581460 /nfs/dbraw/zinc/58/14/60/527581460.db2.gz HBGBHTHIZJTGMY-UHFFFAOYSA-O 0 0 303.285 2.399 40 30 DEEBRN CCOc1cc(C=NN2C(=S)N=NC2C)ccc1OCC#N ZINC000408854748 528201415 /nfs/dbraw/zinc/20/14/15/528201415.db2.gz CCAQQIWZESSABW-CXUHLZMHSA-N 0 0 317.374 2.059 40 30 DEEBRN CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C#N)c1C ZINC000409386651 528396491 /nfs/dbraw/zinc/39/64/91/528396491.db2.gz WERHNLCDWGGJHV-UHFFFAOYSA-N 0 0 321.402 2.139 40 30 DEEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(F)c1 ZINC000008300025 539328006 /nfs/dbraw/zinc/32/80/06/539328006.db2.gz CPJJQOZSJWQQOG-KCQAQPDRSA-N 0 0 324.421 2.000 40 30 biogenic,in-vitro DEEBRN CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 ZINC000218202212 356273360 /nfs/dbraw/zinc/27/33/60/356273360.db2.gz LFPDCPLQBOEOAD-SRVKXCTJSA-N 0 0 314.204 2.489 40 30 DEEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC ZINC000218448442 356273508 /nfs/dbraw/zinc/27/35/08/356273508.db2.gz ZOVQODVJEYECAF-KKUMJFAQSA-N 0 0 311.378 2.273 40 30 DEEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC ZINC000218360259 356273670 /nfs/dbraw/zinc/27/36/70/356273670.db2.gz UNTITUHUSQOYNZ-PMPSAXMXSA-N 0 0 307.415 2.442 40 30 DEEBRN CCO[C@H]1CSC2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000575404188 356750745 /nfs/dbraw/zinc/75/07/45/356750745.db2.gz QOKKNBWAXHMSMG-CQSZACIVSA-N 0 0 302.399 2.295 40 30 DEEBRN COc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000005895868 181293584 /nfs/dbraw/zinc/29/35/84/181293584.db2.gz SHNSSHDXENTKFD-FOWTUZBSSA-N 0 0 304.371 2.398 40 30 DEEBRN Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1 ZINC000006661490 181367266 /nfs/dbraw/zinc/36/72/66/181367266.db2.gz OOOLPNHDHGDYPS-GDNBJRDFSA-N 0 0 319.342 2.216 40 30 DEEBRN NC(=S)N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000013233900 181838956 /nfs/dbraw/zinc/83/89/56/181838956.db2.gz UQOVNDMEHKOTLX-VIZOYTHASA-N 0 0 317.399 2.474 40 30 DEEBRN O=C([O-])CCCCCCCCCC[S+](CCO)CCO ZINC000017316687 182082655 /nfs/dbraw/zinc/08/26/55/182082655.db2.gz LZOUVJNASCQJLO-UHFFFAOYSA-O 0 0 307.476 2.185 40 30 DEEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(N)C#N)cc1 ZINC000242649118 257120150 /nfs/dbraw/zinc/12/01/50/257120150.db2.gz RUWGGRWSZFLMLO-GVDBMIGSSA-N 0 0 312.394 2.156 40 30 DEEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@H]1C#N ZINC000218190760 257130645 /nfs/dbraw/zinc/13/06/45/257130645.db2.gz HWTSBABURSBTHM-OUAUKWLOSA-N 0 0 300.177 2.099 40 30 DEEBRN COc1ccc(/C(C[C@]2(O)C(=O)Nc3ccccc32)=N\O)cc1 ZINC000013409596 401799451 /nfs/dbraw/zinc/79/94/51/401799451.db2.gz FAWHICXLSKPQDK-JFPYRBRCSA-N 0 0 312.325 2.104 40 30 DEEBRN O=C([C@H]1O[C@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000049181750 402013878 /nfs/dbraw/zinc/01/38/78/402013878.db2.gz VOXQNTWMJFAWIA-YOFOWSBGSA-N 0 0 301.342 2.208 40 30 biogenic,in-vitro DEEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccccc1 ZINC000096042029 402048744 /nfs/dbraw/zinc/04/87/44/402048744.db2.gz CJZBVWQPZRVEHL-XYJFISCASA-N 0 0 301.386 2.190 40 30 DEEBRN C=CCN1CCC2(CCN(C(=O)c3ccoc3C)CC2)C1=O ZINC000096046825 402050261 /nfs/dbraw/zinc/05/02/61/402050261.db2.gz KZKRUKDHUDJDDT-UHFFFAOYSA-N 0 0 302.374 2.229 40 30 DEEBRN C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccncc1)C2 ZINC000096050019 402051336 /nfs/dbraw/zinc/05/13/36/402051336.db2.gz KRYQEHPXSABCFU-SFHVURJKSA-N 0 0 313.401 2.255 40 30 DEEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)C1CCOCC1)C2 ZINC000096056944 402053169 /nfs/dbraw/zinc/05/31/69/402053169.db2.gz NNZXCWRZSBMUKM-FUHWJXTLSA-N 0 0 323.433 2.013 40 30 DEEBRN C=CCO[C@H]1CN(C(=O)c2ccc(F)cc2)[C@@H]2CCCO[C@@H]21 ZINC000096187040 402066221 /nfs/dbraw/zinc/06/62/21/402066221.db2.gz BVSLXGIQASGFAK-PMPSAXMXSA-N 0 0 305.349 2.400 40 30 DEEBRN N#Cc1cccc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2ccccc2)c1 ZINC000096200029 402068181 /nfs/dbraw/zinc/06/81/81/402068181.db2.gz XOLSAGUKVFYWGO-ZWKOTPCHSA-N 0 0 306.365 2.376 40 30 DEEBRN C=CCN1CCN(C(=O)c2ccncc2)Cc2ccc(C)nc21 ZINC000096199057 402068314 /nfs/dbraw/zinc/06/83/14/402068314.db2.gz BDZAIFFGXYICJB-UHFFFAOYSA-N 0 0 308.385 2.433 40 30 DEEBRN C=CCNC(=O)[C@@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000102762590 402171655 /nfs/dbraw/zinc/17/16/55/402171655.db2.gz INSOAVSRGQXGRZ-RDBSUJKOSA-N 0 0 302.761 2.455 40 30 DEEBRN Cc1cccc2c1OC[C@H](NC(=O)[C@@H]1CCc3nncn3C1)C2 ZINC000329152492 404246298 /nfs/dbraw/zinc/24/62/98/404246298.db2.gz SYJNHJUUMIYNJT-ZIAGYGMSSA-N 0 0 312.373 2.109 40 30 DEEBRN C=CCN(C(=S)Nc1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575423134 406810328 /nfs/dbraw/zinc/81/03/28/406810328.db2.gz YILYQWGDIPEGHK-HNNXBMFYSA-N 0 0 324.471 2.449 40 30 DEEBRN CC(C)N(C(=S)/N=C1\S[C@@H](C)S(=O)(=O)N1C)C(C)C ZINC000017108230 279317355 /nfs/dbraw/zinc/31/73/55/279317355.db2.gz DRXIXNITELOCIZ-NPAAXYOMSA-N 0 0 323.509 2.101 40 30 DEEBRN S=C(NCc1ccccc1)N/N=C\c1ccc2c(c1)OCO2 ZINC000033404372 526384410 /nfs/dbraw/zinc/38/44/10/526384410.db2.gz BCZXDIFWCJWZDG-ZDLGFXPLSA-N 0 0 313.382 2.414 40 30 DEEBRN C=CCNC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 ZINC000408708850 526521159 /nfs/dbraw/zinc/52/11/59/526521159.db2.gz UPJABPBCGUOFCV-UHFFFAOYSA-N 0 0 308.381 2.237 40 30 DEEBRN C#CCN1C(=O)S/C(=C/c2cc3c(cc2C)OCO3)C1=O ZINC000408917249 526915442 /nfs/dbraw/zinc/91/54/42/526915442.db2.gz PULZLWPRBZQCPS-NTUHNPAUSA-N 0 0 301.323 2.393 40 30 DEEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)[O-] ZINC000008300564 565095859 /nfs/dbraw/zinc/09/58/59/565095859.db2.gz DZLCBOWVRMHHDJ-MELADBBJSA-N 0 0 314.385 2.011 40 30 biogenic,in-vitro DEEBRN C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 ZINC000585660638 791840766 /nfs/dbraw/zinc/84/07/66/791840766.db2.gz XGODCDTVQAHYAH-JKSUJKDBSA-N 0 0 306.358 2.066 40 30 biogenic,in-vitro DEEBRN CCOc1ccc2nc(SCC(=O)NCC#N)sc2c1 ZINC000261526862 799434434 /nfs/dbraw/zinc/43/44/34/799434434.db2.gz NNECJNUOPVKJKN-UHFFFAOYSA-N 0 0 307.400 2.427 40 30 DEEBRN COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1 ZINC000000312524 180756021 /nfs/dbraw/zinc/75/60/21/180756021.db2.gz RLZCHVAWAXAJQM-LICLKQGHSA-N 0 0 310.361 2.280 40 30 DEEBRN C=CC/[NH+]=C(/SC)N1CCN(/C(=[NH+]\CC=C)SC)CC1 ZINC000006182731 353995380 /nfs/dbraw/zinc/99/53/80/353995380.db2.gz NKESTPAWTIYECY-WXUKJITCSA-N 0 0 312.508 2.414 40 30 DEEBRN C=CCNC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 ZINC000004897837 181170279 /nfs/dbraw/zinc/17/02/79/181170279.db2.gz VRFVKOGGTBEUJL-SECBINFHSA-N 0 0 313.386 2.289 40 30 DEEBRN Cn1c2ccccc2c2nnc(N=NCc3ccccn3)nc21 ZINC000005127945 181207375 /nfs/dbraw/zinc/20/73/75/181207375.db2.gz QTVNIFNYIYCKMI-VCHYOVAHSA-N 0 0 303.329 2.358 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H]1C=O ZINC000218211214 356273579 /nfs/dbraw/zinc/27/35/79/356273579.db2.gz XHHRRKXICWQSCH-WOPDTQHZSA-N 0 0 317.204 2.165 40 30 DEEBRN CCOC[C@@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC ZINC000218453283 356273708 /nfs/dbraw/zinc/27/37/08/356273708.db2.gz YJKQCXBGIAOENL-KKUMJFAQSA-N 0 0 311.378 2.273 40 30 DEEBRN CC1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 ZINC000256047358 356338837 /nfs/dbraw/zinc/33/88/37/356338837.db2.gz MBJCRZVWBCBLTR-UHFFFAOYSA-N 0 0 312.333 2.283 40 30 DEEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccnc1)C2 ZINC000096056907 193508351 /nfs/dbraw/zinc/50/83/51/193508351.db2.gz ISXSSROFSMYRON-AEFFLSMTSA-N 0 0 316.401 2.296 40 30 DEEBRN C=CCOCc1ncn2c1CN(Cc1nccs1)CCC2 ZINC000096058993 193511379 /nfs/dbraw/zinc/51/13/79/193511379.db2.gz WTBFLOPNRBLHCG-UHFFFAOYSA-N 0 0 304.419 2.448 40 30 DEEBRN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1cccs1 ZINC000096065698 193515951 /nfs/dbraw/zinc/51/59/51/193515951.db2.gz XDSVNLUATLTSFL-DZKIICNBSA-N 0 0 307.415 2.252 40 30 DEEBRN NS(=O)(=O)c1ccc(/N=C/c2cnc3ccccc3n2)cc1 ZINC000017108508 182074961 /nfs/dbraw/zinc/07/49/61/182074961.db2.gz XGKNIPYBIMLSLI-RQZCQDPDSA-N 0 0 312.354 2.028 40 30 DEEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 ZINC000017991315 182089104 /nfs/dbraw/zinc/08/91/04/182089104.db2.gz ZIGVRTQQZFHRGW-ISOHDOPZSA-N 0 0 323.418 2.489 40 30 DEEBRN CCCc1nn2c(nnc(C#N)c2N)c1-c1ccccc1OC ZINC000020636141 182239852 /nfs/dbraw/zinc/23/98/52/182239852.db2.gz ADPKFAABIRWZLC-UHFFFAOYSA-N 0 0 308.345 2.206 40 30 DEEBRN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@H](C)O[C@@H](C)C1 ZINC000040468281 183073661 /nfs/dbraw/zinc/07/36/61/183073661.db2.gz VDRQOSVOLXLPPT-KKUMJFAQSA-N 0 0 307.438 2.169 40 30 DEEBRN O=C1NC2=C(/C(=N/O)CCC2)[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000005060144 296364937 /nfs/dbraw/zinc/36/49/37/296364937.db2.gz APPPXEQBIYNNDJ-VVBXCHJUSA-N 0 0 302.290 2.217 40 30 DEEBRN O=C1NC2=C(/C(=N/O)CCC2)[C@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000005060146 401728282 /nfs/dbraw/zinc/72/82/82/401728282.db2.gz APPPXEQBIYNNDJ-HNEYUBDGSA-N 0 0 302.290 2.217 40 30 DEEBRN CN(C(=O)c1ccc(C#N)cc1)c1nnc([C@@H]2CCOC2)s1 ZINC000001348806 401705979 /nfs/dbraw/zinc/70/59/79/401705979.db2.gz RIQSZSGEPGCCRB-GFCCVEGCSA-N 0 0 314.370 2.190 40 30 DEEBRN Cc1ccccc1N1OS(=O)(=O)C[C@]1(C#N)c1ccccc1 ZINC000001725415 401710559 /nfs/dbraw/zinc/71/05/59/401710559.db2.gz BEYQPFIHAXBSIA-MRXNPFEDSA-N 0 0 314.366 2.496 40 30 DEEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12 ZINC000085636470 401918058 /nfs/dbraw/zinc/91/80/58/401918058.db2.gz QKUFZFLZBUSEHN-CZLJMHDISA-N 0 0 308.374 2.145 40 30 biogenic,in-vitro DEEBRN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1ccccc1 ZINC000096041337 402048689 /nfs/dbraw/zinc/04/86/89/402048689.db2.gz CJZBVWQPZRVEHL-BQFCYCMXSA-N 0 0 301.386 2.190 40 30 DEEBRN C[C@@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1cccc(C#N)c1 ZINC000096484589 402094636 /nfs/dbraw/zinc/09/46/36/402094636.db2.gz XFFANPDHBCAZFH-KCXAZCMYSA-N 0 0 301.390 2.422 40 30 DEEBRN C=CCOC[C@@H]1Cn2ccnc2CN(C(=O)c2ccsc2)C1 ZINC000096187838 402065872 /nfs/dbraw/zinc/06/58/72/402065872.db2.gz JOJRPYADZBGRCG-CYBMUJFWSA-N 0 0 317.414 2.419 40 30 DEEBRN N#CC(=C(NN)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1 ZINC000104285222 402202096 /nfs/dbraw/zinc/20/20/96/402202096.db2.gz WPAFLQXYBZWZOR-GZWQCKSXSA-N 0 0 302.337 2.485 40 30 DEEBRN CC[C@@H](C)Oc1ccccc1C=CC(O)=C(C#N)C(=O)NC ZINC000102763990 402171883 /nfs/dbraw/zinc/17/18/83/402171883.db2.gz OWUPBTFKKWCVPP-SNYUGRAUSA-N 0 0 300.358 2.332 40 30 DEEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccs2)CC1 ZINC000070462125 402261901 /nfs/dbraw/zinc/26/19/01/402261901.db2.gz ZZZUIIWRNFSHKQ-UHFFFAOYSA-N 0 0 312.398 2.164 40 30 DEEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC ZINC000218081473 402294081 /nfs/dbraw/zinc/29/40/81/402294081.db2.gz RWDYZMBBACSBOU-PMPSAXMXSA-N 0 0 323.414 2.142 40 30 DEEBRN Oc1ccc(C=NNC(=S)NCc2ccccc2)c(O)c1 ZINC000254481859 402670813 /nfs/dbraw/zinc/67/08/13/402670813.db2.gz POQPXHRKLFLVPF-UHFFFAOYSA-N 0 0 301.371 2.096 40 30 DEEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 ZINC000004540457 292347625 /nfs/dbraw/zinc/34/76/25/292347625.db2.gz GOHRVZCFRBQNJZ-OAHLLOKOSA-N 0 0 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NC(=O)C(=NNc1ccc(O)cc1)c1nc2ccccc2s1 ZINC000254618826 402671088 /nfs/dbraw/zinc/67/10/88/402671088.db2.gz CWNNJFZOGZUOAW-UHFFFAOYSA-N 0 0 312.354 2.303 40 30 DEEBRN COc1ccc(/C=C2/CC[C@@H](CN3CCOCC3)C2=O)cc1 ZINC000017198773 286267176 /nfs/dbraw/zinc/26/71/76/286267176.db2.gz YHJFMYKYQWCQPY-IRVMHKCDSA-N 0 0 301.386 2.390 40 30 DEEBRN C=CCN(C(=S)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575421293 406809956 /nfs/dbraw/zinc/80/99/56/406809956.db2.gz OBUAYSJVCSVDMI-AWEZNQCLSA-N 0 0 324.471 2.367 40 30 DEEBRN N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)c(F)c1 ZINC000409209289 227251013 /nfs/dbraw/zinc/25/10/13/227251013.db2.gz IPEYCNDZXQMRRB-UHFFFAOYSA-N 0 0 324.311 2.443 40 30 DEEBRN Cn1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21 ZINC000409353816 227251564 /nfs/dbraw/zinc/25/15/64/227251564.db2.gz RYSLWAFFYBDMTJ-UHFFFAOYSA-N 0 0 318.336 2.476 40 30 DEEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccnc1SC ZINC000012602209 337346023 /nfs/dbraw/zinc/34/60/23/337346023.db2.gz LCHHTHIBSNIVIE-MELADBBJSA-N 0 0 317.458 2.430 40 30 biogenic,in-vitro DEEBRN COc1ccc(CN=Nc2nnnn2-c2ccccc2)cc1OC ZINC000004697721 523448239 /nfs/dbraw/zinc/44/82/39/523448239.db2.gz HHLCPVRPFWFMAV-GZTJUZNOSA-N 0 0 324.344 2.126 40 30 DEEBRN CCN1C(=O)C(=Cc2ccc(OCC#N)c(Cl)c2)NC1=S ZINC000409007984 528943704 /nfs/dbraw/zinc/94/37/04/528943704.db2.gz TXPWUOMBUSTUFP-FLIBITNWSA-N 0 0 321.789 2.320 40 30 DEEBRN C#CCNC(=O)c1c(-c2ccc(Cl)cc2)noc1[C@H](C)O ZINC000253408627 186309097 /nfs/dbraw/zinc/30/90/97/186309097.db2.gz YJRDHYGMDJLMAM-VIFPVBQESA-N 0 0 304.733 2.411 40 30 biogenic,in-vitro DEEBRN CCN1c2ccccc2/C(=N/n2cnc3ccccc3c2=O)C1=O ZINC000006953708 353998580 /nfs/dbraw/zinc/99/85/80/353998580.db2.gz GOGJALLPUKGZMI-SILNSSARSA-N 0 0 318.336 2.015 40 30 DEEBRN CCc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 ZINC000024726016 354067221 /nfs/dbraw/zinc/06/72/21/354067221.db2.gz CSKDNVRBKSEFQH-UHFFFAOYSA-N 0 0 313.386 2.224 40 30 DEEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC ZINC000225653543 356277283 /nfs/dbraw/zinc/27/72/83/356277283.db2.gz VTYBBHMDSNFEJN-HZSPNIEDSA-N 0 0 313.806 2.397 40 30 DEEBRN N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCCCCC1 ZINC000256047971 356338813 /nfs/dbraw/zinc/33/88/13/356338813.db2.gz PTACGMIGNKFCPP-UHFFFAOYSA-N 0 0 312.333 2.428 40 30 DEEBRN CCOC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 ZINC000013746974 181889771 /nfs/dbraw/zinc/88/97/71/181889771.db2.gz WSCUWAIRHRHGFX-RQZCQDPDSA-N 0 0 317.370 2.290 40 30 DEEBRN COP(=O)(OC)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000017064399 182074149 /nfs/dbraw/zinc/07/41/49/182074149.db2.gz DPSPXPQVKFNVGE-ZRDIBKRKSA-N 0 0 320.307 2.093 40 30 DEEBRN Nc1ccc(S(=O)(=O)N/N=C\C=C/c2ccccc2)cc1 ZINC000017284216 182080790 /nfs/dbraw/zinc/08/07/90/182080790.db2.gz CCAWTRFXWICADL-WDIKYNTMSA-N 0 0 301.371 2.246 40 30 DEEBRN CN(C)c1ccc(/C=C2/N=C(N3CCOCC3)SC2=O)cc1 ZINC000004622888 401726696 /nfs/dbraw/zinc/72/66/96/401726696.db2.gz ZVCJMASBRMKQLV-SDNWHVSQSA-N 0 0 317.414 2.055 40 30 DEEBRN C=CCn1c2cc(C)sc2c2cnn(CC(=O)OC)c(=O)c21 ZINC000012113477 401779571 /nfs/dbraw/zinc/77/95/71/401779571.db2.gz DZIPXFXSRHJQRI-UHFFFAOYSA-N 0 0 317.370 2.080 40 30 DEEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cc(C)on1)C2 ZINC000096039651 402048127 /nfs/dbraw/zinc/04/81/27/402048127.db2.gz VMZCHRTWQUVZBW-DOTOQJQBSA-N 0 0 320.389 2.197 40 30 DEEBRN C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cccnc1)C2 ZINC000096056908 402053673 /nfs/dbraw/zinc/05/36/73/402053673.db2.gz ISXSSROFSMYRON-SJLPKXTDSA-N 0 0 316.401 2.296 40 30 DEEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccs1 ZINC000096060494 402055002 /nfs/dbraw/zinc/05/50/02/402055002.db2.gz KHVJZFAQRHWSGU-AWEZNQCLSA-N 0 0 304.419 2.179 40 30 DEEBRN C=CCO[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1cccnc1)C2 ZINC000096223594 402071939 /nfs/dbraw/zinc/07/19/39/402071939.db2.gz XJCUXOIQRZNWOS-RDJZCZTQSA-N 0 0 302.374 2.048 40 30 DEEBRN C=CCOC[C@H]1Cn2ccnc2CN(C(=O)c2ccsc2)C1 ZINC000096187839 402065776 /nfs/dbraw/zinc/06/57/76/402065776.db2.gz JOJRPYADZBGRCG-ZDUSSCGKSA-N 0 0 317.414 2.419 40 30 DEEBRN N#CCCCCn1nc(Br)nc1Br ZINC000067799929 402173015 /nfs/dbraw/zinc/17/30/15/402173015.db2.gz SSJKJFZTBZUJNI-UHFFFAOYSA-N 0 0 307.977 2.497 40 30 DEEBRN COCCn1nc(OCc2cccc(Cl)c2)c(C#N)c1N ZINC000225838134 402324436 /nfs/dbraw/zinc/32/44/36/402324436.db2.gz RMOKLXXBLHCBDY-UHFFFAOYSA-N 0 0 306.753 2.216 40 30 DEEBRN COc1ccc(-c2ccc(/C=C/C(=O)NO)o2)c([N+](=O)[O-])c1 ZINC000226290522 402326738 /nfs/dbraw/zinc/32/67/38/402326738.db2.gz JGECDJJREUJZIP-QPJJXVBHSA-N 0 0 304.258 2.382 40 30 DEEBRN C=CCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000244006055 402446960 /nfs/dbraw/zinc/44/69/60/402446960.db2.gz SHZKYXXOGASTKC-UHFFFAOYSA-N 0 0 306.793 2.494 40 30 DEEBRN CNc1nc(Nc2ccccc2C#N)cc(-c2cccnc2)n1 ZINC000329072259 404221652 /nfs/dbraw/zinc/22/16/52/404221652.db2.gz ZWOOPNGKBJQAOO-UHFFFAOYSA-N 0 0 302.341 2.039 40 30 DEEBRN Cn1ccnc1[C@H]1CCN(C(=O)NCC2(C(F)(F)F)CC2)C1 ZINC000329403541 404326701 /nfs/dbraw/zinc/32/67/01/404326701.db2.gz ZTZUYFLCNCVFEL-JTQLQIEISA-N 0 0 316.327 2.466 40 30 DEEBRN C(#Cc1cc(N2CCOCC2)cc2nonc21)c1ccccc1 ZINC000066088734 275388683 /nfs/dbraw/zinc/38/86/83/275388683.db2.gz DDHHBLFICRZPCG-UHFFFAOYSA-N 0 0 305.337 2.459 40 30 DEEBRN C[C@@H]1[C@@]2(C#N)C(=N)O[C@]1(C)O[C@H](c1cccnc1)C2(C#N)C#N ZINC000102713901 297729794 /nfs/dbraw/zinc/72/97/94/297729794.db2.gz RJKUKHAGEISJEX-MXZCIGPVSA-N 0 0 307.313 2.056 40 30 DEEBRN N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 ZINC000009262155 303158298 /nfs/dbraw/zinc/15/82/98/303158298.db2.gz DVEXWGMOZHBGTL-SWLSCSKDSA-N 0 0 304.309 2.423 40 30 DEEBRN Nc1nc2c(c(=O)[nH]1)[C@H]([C@@H]1CC=CCC1)C1=C(CCCC1=O)N2 ZINC000020673898 303504102 /nfs/dbraw/zinc/50/41/02/303504102.db2.gz ZKPLFAIWQXDXGQ-BXKDBHETSA-N 0 0 312.373 2.225 40 30 DEEBRN COc1c2c(ccc1O)C(=O)/C(=C/c1ccc(O)c(O)c1)O2 ZINC000004642934 333216405 /nfs/dbraw/zinc/21/64/05/333216405.db2.gz PFRGTMTYWMVLMU-QPEQYQDCSA-N 0 0 300.266 2.428 40 30 in-vitro DEEBRN C=CCNC(=O)CSc1nccc(-c2cnn(CC)c2C)n1 ZINC000002731440 518898368 /nfs/dbraw/zinc/89/83/68/518898368.db2.gz ZHZCBRZQDXXZME-UHFFFAOYSA-N 0 0 317.418 2.063 40 30 DEEBRN C=CCSc1nnc(-c2cnn(C)c2)n1C[C@H]1CCCO1 ZINC000036631409 519082572 /nfs/dbraw/zinc/08/25/72/519082572.db2.gz AZBBERJJBQCNCY-GFCCVEGCSA-N 0 0 305.407 2.136 40 30 DEEBRN CCCn1nnnc1NC(=O)C=Cc1cccc([N+](=O)[O-])c1 ZINC000000569517 519896914 /nfs/dbraw/zinc/89/69/14/519896914.db2.gz WHAWZMXDLHCJSF-VOTSOKGWSA-N 0 0 302.294 2.293 40 30 DEEBRN O=c1[nH]c(Cl)c(C=NNC(=S)Nc2ccccc2)s1 ZINC000032577811 527440452 /nfs/dbraw/zinc/44/04/52/527440452.db2.gz QKSKKBFCKNVMHN-MLPAPPSSSA-N 0 0 312.807 2.410 40 30 DEEBRN CCNC(=S)N/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000409371030 528276323 /nfs/dbraw/zinc/27/63/23/528276323.db2.gz CRNAAXVWRRUXRX-MHWRWJLKSA-N 0 0 317.374 2.203 40 30 DEEBRN CCOC(C[C@H]1O[C@@H]1[C@H](OC(C)=O)C(F)(F)F)OCC ZINC000095611834 185382583 /nfs/dbraw/zinc/38/25/83/185382583.db2.gz ACCIDHGBYFDCRN-MIMYLULJSA-N 0 0 300.273 2.037 40 30 DEEBRN CNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccnc2)n1 ZINC000329016820 529833353 /nfs/dbraw/zinc/83/33/53/529833353.db2.gz NHZKIJANHBSIOR-UHFFFAOYSA-N 0 0 320.331 2.178 40 30 DEEBRN C=CCOC(=O)c1cc(-n2cnnc2)ccc1N(CC)CC ZINC000226279169 201771998 /nfs/dbraw/zinc/77/19/98/201771998.db2.gz USPRPNRQPLBSKF-UHFFFAOYSA-N 0 0 300.362 2.456 40 30 DEEBRN O=[N+]([O-])c1ccc(-c2nc(/C=N/N3CCOCC3)cs2)s1 ZINC000001567527 180874165 /nfs/dbraw/zinc/87/41/65/180874165.db2.gz LUPRSPJXHHNCQT-NTUHNPAUSA-N 0 0 324.387 2.446 40 30 DEEBRN C=CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCC ZINC000005430805 181243046 /nfs/dbraw/zinc/24/30/46/181243046.db2.gz YVJVCRKOXMVGFJ-UHFFFAOYSA-N 0 0 315.826 2.160 40 30 DEEBRN C#CCOc1c(C)cc(I)cc1C=O ZINC000225272352 201691892 /nfs/dbraw/zinc/69/18/92/201691892.db2.gz FBGXRUUQYGTYHZ-UHFFFAOYSA-N 0 0 300.095 2.424 40 30 DEEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccco1)C2 ZINC000096056899 193508196 /nfs/dbraw/zinc/50/81/96/193508196.db2.gz HNDRKOMVWPUHDL-WBVHZDCISA-N 0 0 305.374 2.494 40 30 DEEBRN C=CCN1CC[C@]2(CN(C(=O)c3occc3C)C[C@H]2C)C1=O ZINC000096201690 193578209 /nfs/dbraw/zinc/57/82/09/193578209.db2.gz NPFFORPUNGAPDL-CXAGYDPISA-N 0 0 302.374 2.085 40 30 DEEBRN N#CC(=NNc1cccc(O)c1)c1nc2ccccc2c(=O)[nH]1 ZINC000016525162 182048348 /nfs/dbraw/zinc/04/83/48/182048348.db2.gz IOAMFZGUZGRFHK-KGENOOAVSA-N 0 0 305.297 2.381 40 30 DEEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(F)cc1)C31CC1 ZINC000004474988 296437992 /nfs/dbraw/zinc/43/79/92/296437992.db2.gz ZBIPNWULXOSQEB-BHPARCMQSA-N 0 0 310.328 2.357 40 30 DEEBRN Cc1nc(N=NCc2cccc(F)c2)cc(N2CCOCC2)n1 ZINC000005003251 401728083 /nfs/dbraw/zinc/72/80/83/401728083.db2.gz RQAPLMHASVVSSW-WOJGMQOQSA-N 0 0 315.352 2.207 40 30 DEEBRN N#Cc1c(=O)n(CCO)nc(-c2ccccc2)c1-c1ccccc1 ZINC000001585087 401708452 /nfs/dbraw/zinc/70/84/52/401708452.db2.gz KYJIQDDWMKBSEL-UHFFFAOYSA-N 0 0 317.348 2.441 40 30 DEEBRN C=C(C)[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)c1cccs1 ZINC000001641840 401708832 /nfs/dbraw/zinc/70/88/32/401708832.db2.gz DKKGMWQNBVYUFD-CZUORRHYSA-N 0 0 307.415 2.149 40 30 DEEBRN COc1ccc(O[C@@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 ZINC000001725354 401710258 /nfs/dbraw/zinc/71/02/58/401710258.db2.gz IXNQOODXUDSSAY-KGLIPLIRSA-N 0 0 300.376 2.361 40 30 DEEBRN CC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F ZINC000013408019 401799310 /nfs/dbraw/zinc/79/93/10/401799310.db2.gz OWHGHPQVXMPDNH-CXUHLZMHSA-N 0 0 303.196 2.083 40 30 DEEBRN C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccco1)C2 ZINC000096050018 402051002 /nfs/dbraw/zinc/05/10/02/402051002.db2.gz WELBPDCOHVZFIV-QGZVFWFLSA-N 0 0 302.374 2.453 40 30 DEEBRN C=CCN1CCN(C(=O)c2cccc(C)n2)Cc2cccnc21 ZINC000096060960 402054886 /nfs/dbraw/zinc/05/48/86/402054886.db2.gz FCGBVPWQSAHLNV-UHFFFAOYSA-N 0 0 308.385 2.433 40 30 DEEBRN CCCOc1cc(C)ccc1CNC(=O)N1CCO[C@H](C#N)C1 ZINC000152350121 402090828 /nfs/dbraw/zinc/09/08/28/402090828.db2.gz NFNHVAFWHLUERK-OAHLLOKOSA-N 0 0 317.389 2.218 40 30 DEEBRN CCOc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000101102349 402143815 /nfs/dbraw/zinc/14/38/15/402143815.db2.gz QUVNXCFAMZQWJV-LICLKQGHSA-N 0 0 320.370 2.189 40 30 DEEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2 ZINC000102715806 402170955 /nfs/dbraw/zinc/17/09/55/402170955.db2.gz IPNKUMLEOVIXCR-AQMVCYDESA-N 0 0 321.340 2.446 40 30 DEEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc2c(c1)OCCO2 ZINC000409098918 227249968 /nfs/dbraw/zinc/24/99/68/227249968.db2.gz MSMYEBWLOQSWDK-CXUHLZMHSA-N 0 0 300.274 2.207 40 30 DEEBRN CC(=O)NC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000079436886 277025649 /nfs/dbraw/zinc/02/56/49/277025649.db2.gz IOFVPRPOCKBKCM-UHFFFAOYSA-N 0 0 311.403 2.148 40 30 DEEBRN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N\NC(N)=S ZINC000100563525 278759010 /nfs/dbraw/zinc/75/90/10/278759010.db2.gz MONSYBFITAJFFQ-PDGQHHTCSA-N 0 0 314.414 2.074 40 30 DEEBRN COc1cc2c(c(OC)c1)C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000006030649 295030367 /nfs/dbraw/zinc/03/03/67/295030367.db2.gz QPCYNIYZPDJCMB-XLFHBGCDSA-N 0 0 318.325 2.157 40 30 biogenic,in-vitro DEEBRN COC(=O)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408750917 533962083 /nfs/dbraw/zinc/96/20/83/533962083.db2.gz UBFTUSJLXADATO-PXNMLYILSA-N 0 0 300.274 2.222 40 30 DEEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O ZINC000409144060 526405570 /nfs/dbraw/zinc/40/55/70/526405570.db2.gz NWQUDYLMQSYXFW-YRNVUSSQSA-N 0 0 322.748 2.436 40 30 DEEBRN N=C(N=NCCc1ccccc1)C(=N)N=NCCc1ccccc1 ZINC000073041601 526846399 /nfs/dbraw/zinc/84/63/99/526846399.db2.gz YBFLKSOQBKUPQR-VOKWCDJLSA-N 0 0 320.400 2.158 40 30 DEEBRN CCCCCCCNC(=O)C(=O)NCc1ccccc1OC ZINC000408707873 528134797 /nfs/dbraw/zinc/13/47/97/528134797.db2.gz SCAKIAGHYFRAHN-UHFFFAOYSA-N 0 0 306.406 2.398 40 30 DEEBRN C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C ZINC001569984099 1065859960 /nfs/dbraw/zinc/85/99/60/1065859960.db2.gz RONQVEAZNZIVHW-GSAXKUOUSA-N 0 0 314.425 2.463 40 30 DEEBRN O=C1c2ccccc2S(=O)(=O)N1[C@H]1CCCCCC/C1=N\O ZINC000090459250 185297584 /nfs/dbraw/zinc/29/75/84/185297584.db2.gz GHLXOHSAJKYDDE-HKJJFUAXSA-N 0 0 322.386 2.384 40 30 DEEBRN O=S1(=O)OCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000001723874 180892412 /nfs/dbraw/zinc/89/24/12/180892412.db2.gz WYRSNQDDRGJYCX-OAHLLOKOSA-N 0 0 304.367 2.041 40 30 DEEBRN C=CCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OCC ZINC000006439557 353996572 /nfs/dbraw/zinc/99/65/72/353996572.db2.gz PVIIRDWOFCWFHX-LBPRGKRZSA-N 0 0 314.345 2.173 40 30 DEEBRN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](S)[C@H]1S ZINC000004775631 181150674 /nfs/dbraw/zinc/15/06/74/181150674.db2.gz RFGCYUQJOGDEIA-DHRKEOQWSA-N 0 0 314.428 2.069 40 30 DEEBRN C=CCNC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 ZINC000004897835 181170120 /nfs/dbraw/zinc/17/01/20/181170120.db2.gz VRFVKOGGTBEUJL-VIFPVBQESA-N 0 0 313.386 2.289 40 30 DEEBRN NC(=S)NNC1=CC(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000016952194 182065903 /nfs/dbraw/zinc/06/59/03/182065903.db2.gz OYCYPIGOUCFLBI-TWQQJCIXSA-N 0 0 324.409 2.354 40 30 DEEBRN Cc1c(C#N)c(=O)n(Cc2ccccc2)c([O-])c1C[NH+]1CCCC1 ZINC000019874529 182159300 /nfs/dbraw/zinc/15/93/00/182159300.db2.gz IZZQMXIXPJKTOM-UHFFFAOYSA-N 0 0 323.396 2.378 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Br)cc1 ZINC000218210940 257130817 /nfs/dbraw/zinc/13/08/17/257130817.db2.gz XHHRRKXICWQSCH-SDDRHHMPSA-N 0 0 317.204 2.165 40 30 DEEBRN CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC ZINC000218453208 257131030 /nfs/dbraw/zinc/13/10/30/257131030.db2.gz YJKQCXBGIAOENL-QLFBSQMISA-N 0 0 311.378 2.273 40 30 DEEBRN CCCCCCCCCn1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C ZINC000003132722 401721860 /nfs/dbraw/zinc/72/18/60/401721860.db2.gz OODLXFIANAMGJJ-UHFFFAOYSA-N 0 0 324.450 2.463 40 30 DEEBRN CC(C)=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001462278 401707730 /nfs/dbraw/zinc/70/77/30/401707730.db2.gz FZFXQSNWJRPSFK-UHFFFAOYSA-N 0 0 317.418 2.167 40 30 DEEBRN CC(=O)NC1=C(Br)C(=O)c2cc(C)c(C)cc2C1=O ZINC000001689554 401710005 /nfs/dbraw/zinc/71/00/05/401710005.db2.gz VBAJRTDWZDJGGH-UHFFFAOYSA-N 0 0 322.158 2.425 40 30 DEEBRN CCOC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 ZINC000010382129 401770224 /nfs/dbraw/zinc/77/02/24/401770224.db2.gz IMDRQZOQZCYPPS-UHFFFAOYSA-N 0 0 300.322 2.028 40 30 DEEBRN CCOC(=O)CCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017352790 401820547 /nfs/dbraw/zinc/82/05/47/401820547.db2.gz HEMFBFUFVOOCLC-QPEQYQDCSA-N 0 0 310.266 2.244 40 30 DEEBRN Cc1ccc(-c2nc(C#N)c(N[C@H]3CCS(=O)(=O)C3)o2)cc1 ZINC000027025920 401843496 /nfs/dbraw/zinc/84/34/96/401843496.db2.gz IFAUOSMBBBLCDF-LBPRGKRZSA-N 0 0 317.370 2.121 40 30 DEEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2 ZINC000096039713 402047959 /nfs/dbraw/zinc/04/79/59/402047959.db2.gz PJYZUGUJAPSTPC-DOTOQJQBSA-N 0 0 308.422 2.276 40 30 DEEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccn1C)C2 ZINC000096039630 402048011 /nfs/dbraw/zinc/04/80/11/402048011.db2.gz XMOJRAGTUYDRBJ-AEFFLSMTSA-N 0 0 318.417 2.239 40 30 DEEBRN COCCN1CCN(Cc2cccc(C#N)c2)Cc2cccnc21 ZINC000096198852 402067322 /nfs/dbraw/zinc/06/73/22/402067322.db2.gz QHVFTHARIPZTCU-UHFFFAOYSA-N 0 0 322.412 2.422 40 30 DEEBRN COCCn1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N ZINC000225838243 402324225 /nfs/dbraw/zinc/32/42/25/402324225.db2.gz REUCENZEPMPJOF-UHFFFAOYSA-N 0 0 300.362 2.179 40 30 DEEBRN N#CC(=O)Nc1ccc(Cc2ccc(NC(=O)C#N)cc2)cc1 ZINC000216203459 402287843 /nfs/dbraw/zinc/28/78/43/402287843.db2.gz ANKNJSXSXLOWNN-UHFFFAOYSA-N 0 0 304.309 2.202 40 30 DEEBRN C=CCO/N=C1\CC(C)(C)[C@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC ZINC000101511012 277873059 /nfs/dbraw/zinc/87/30/59/277873059.db2.gz PGNIJSXGOBLLOU-UQVNSJMISA-N 0 0 323.389 2.319 40 30 DEEBRN CC1(C)C[C@]2(C)O/C(=N/Br)[C@@]1(C#N)C2(C#N)C#N ZINC000100098712 281368420 /nfs/dbraw/zinc/36/84/20/281368420.db2.gz JFULWUISSJWHMS-LFBMSEDLSA-N 0 0 307.151 2.457 40 30 DEEBRN O=C(OCc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000003096625 526426870 /nfs/dbraw/zinc/42/68/70/526426870.db2.gz SSVLHTOYYHGIND-CRWXNKLISA-N 0 0 313.309 2.062 40 30 DEEBRN CCOc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409356111 528632483 /nfs/dbraw/zinc/63/24/83/528632483.db2.gz FAAYMIQKKJNWDJ-UHFFFAOYSA-N 0 0 309.325 2.383 40 30 DEEBRN CCNC(=S)N/N=C/c1cccn1-c1ccc(OC)cc1 ZINC000006026501 353995131 /nfs/dbraw/zinc/99/51/31/353995131.db2.gz GXBOCBVOGMMXNT-GZTJUZNOSA-N 0 0 302.403 2.304 40 30 DEEBRN Cc1sc(NC(=O)COC(=O)c2ccccn2)c(C#N)c1C ZINC000008332649 354011813 /nfs/dbraw/zinc/01/18/13/354011813.db2.gz DHRVOTIHBHZTFF-UHFFFAOYSA-N 0 0 315.354 2.427 40 30 DEEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000005141264 181208938 /nfs/dbraw/zinc/20/89/38/181208938.db2.gz MRQJAFVCQWRYMV-LZYBPNLTSA-N 0 0 302.290 2.453 40 30 DEEBRN Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 ZINC000218398944 356273257 /nfs/dbraw/zinc/27/32/57/356273257.db2.gz WEEBFVNIMUNMTH-YESZJQIVSA-N 0 0 312.394 2.156 40 30 DEEBRN Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 ZINC000218399105 356273666 /nfs/dbraw/zinc/27/36/66/356273666.db2.gz WEEBFVNIMUNMTH-GVDBMIGSSA-N 0 0 312.394 2.156 40 30 DEEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC ZINC000225653599 356277225 /nfs/dbraw/zinc/27/72/25/356277225.db2.gz VTYBBHMDSNFEJN-MELADBBJSA-N 0 0 313.806 2.397 40 30 DEEBRN C=CCOCc1cncc2c1CCN(c1cc(OC)ncn1)C2 ZINC000247926916 202699217 /nfs/dbraw/zinc/69/92/17/202699217.db2.gz ZUBDBWRPQJVUTI-UHFFFAOYSA-N 0 0 312.373 2.146 40 30 DEEBRN C=CCN1C(=O)CC[C@@]12CCCN(C(=O)c1ccc[nH]1)CC2 ZINC000096217910 193586690 /nfs/dbraw/zinc/58/66/90/193586690.db2.gz MHROQRGYUVORMM-QGZVFWFLSA-N 0 0 301.390 2.188 40 30 DEEBRN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 ZINC000242701443 257119965 /nfs/dbraw/zinc/11/99/65/257119965.db2.gz WEEBFVNIMUNMTH-IKGGRYGDSA-N 0 0 312.394 2.156 40 30 DEEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)CC ZINC000242687665 257120335 /nfs/dbraw/zinc/12/03/35/257120335.db2.gz UNTITUHUSQOYNZ-ARFHVFGLSA-N 0 0 307.415 2.442 40 30 DEEBRN O=C1C=C(NCCc2cc([N+](=O)[O-])ccn2)C(=O)c2ccccc21 ZINC000100349254 224544458 /nfs/dbraw/zinc/54/44/58/224544458.db2.gz YYWGZJOXXLIFKA-UHFFFAOYSA-N 0 0 323.308 2.085 40 30 DEEBRN C=CCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12 ZINC000002956459 401720428 /nfs/dbraw/zinc/72/04/28/401720428.db2.gz KWPVXADQVYTNHL-UHFFFAOYSA-N 0 0 317.395 2.488 40 30 DEEBRN C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)[C@H](OC(C)=O)C[C@@H]12 ZINC000001565450 401708338 /nfs/dbraw/zinc/70/83/38/401708338.db2.gz HDGJZUYCLFNJBX-MZORAGNBSA-N 0 0 306.358 2.351 40 30 DEEBRN COC(=O)c1ccc(Cn2c(C#N)ccc2Cn2ccnc2)o1 ZINC000078404678 401850293 /nfs/dbraw/zinc/85/02/93/401850293.db2.gz WFXOXLGMEPAFPA-UHFFFAOYSA-N 0 0 310.313 2.032 40 30 DEEBRN C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)N1C[C@H](C)O[C@@H](C)C1 ZINC000036390125 401904873 /nfs/dbraw/zinc/90/48/73/401904873.db2.gz KHKGZFCAQZUPGU-IHRRRGAJSA-N 0 0 316.405 2.177 40 30 DEEBRN S[C@@H]1N=C(c2ccco2)N2[C@H](S)N=C(c3ccccc3)N12 ZINC000056672373 402090117 /nfs/dbraw/zinc/09/01/17/402090117.db2.gz HEROLBALBGCVHZ-ZIAGYGMSSA-N 0 0 316.411 2.446 40 30 DEEBRN O=C1C=CC(=NNc2ccc3c(c2)OCCO3)c2cccnc21 ZINC000100525449 402141698 /nfs/dbraw/zinc/14/16/98/402141698.db2.gz AHEHDXVPCOMXLL-DEDYPNTBSA-N 0 0 307.309 2.422 40 30 DEEBRN Cc1cccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCCC2)c1 ZINC000225857873 402324798 /nfs/dbraw/zinc/32/47/98/402324798.db2.gz QOBNTUMIIIKODC-UHFFFAOYSA-N 0 0 322.412 2.464 40 30 DEEBRN COc1ccccc1N1CCN(c2ccc(C#N)cc2N)CC1 ZINC000225497979 402319795 /nfs/dbraw/zinc/31/97/95/402319795.db2.gz XHAISWGXXQCDNW-UHFFFAOYSA-N 0 0 308.385 2.476 40 30 DEEBRN Cn1ccnc1[C@@H]1CCN(C(=O)NCC2(C(F)(F)F)CC2)C1 ZINC000329403542 404326521 /nfs/dbraw/zinc/32/65/21/404326521.db2.gz ZTZUYFLCNCVFEL-SNVBAGLBSA-N 0 0 316.327 2.466 40 30 DEEBRN N#Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)c(F)c1 ZINC000409214171 227251699 /nfs/dbraw/zinc/25/16/99/227251699.db2.gz WRFGNROAUPZZQD-UHFFFAOYSA-N 0 0 304.321 2.303 40 30 DEEBRN CCOC(=O)C(=CNC([S-])=[NH+]c1ccccc1)C(=O)OCC ZINC000005499629 276272312 /nfs/dbraw/zinc/27/23/12/276272312.db2.gz FCKWHZBYPKAORX-UHFFFAOYSA-N 0 0 322.386 2.394 40 30 DEEBRN COc1cc2c(c(OC)c1)C(=O)[C@@]1(O2)C(=O)C=C(OC)C[C@H]1C ZINC000077319909 295030654 /nfs/dbraw/zinc/03/06/54/295030654.db2.gz RFCKBUUKRORCHH-XLFHBGCDSA-N 0 0 318.325 2.157 40 30 in-vitro DEEBRN COc1ccc(/C=N/OC(=O)c2c(Cl)cnn2C)cc1OC ZINC000002747188 523448873 /nfs/dbraw/zinc/44/88/73/523448873.db2.gz UWAKJUWFJUFLIC-REZTVBANSA-N 0 0 323.736 2.282 40 30 DEEBRN CCCOc1cc(C)ccc1CNC(=O)N1CCO[C@@H](C#N)C1 ZINC000152350228 528616272 /nfs/dbraw/zinc/61/62/72/528616272.db2.gz NFNHVAFWHLUERK-HNNXBMFYSA-N 0 0 317.389 2.218 40 30 DEEBRN N#Cc1cccnc1-n1c2ccccc2nc1N1CCC[C@@H](O)C1 ZINC000072202896 191076005 /nfs/dbraw/zinc/07/60/05/191076005.db2.gz AUILLSPYYDYXKP-CQSZACIVSA-N 0 0 319.368 2.253 40 30 DEEBRN Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C#N ZINC000072224692 191076913 /nfs/dbraw/zinc/07/69/13/191076913.db2.gz PQOVQKULQXWLOW-UHFFFAOYSA-N 0 0 302.378 2.319 40 30 DEEBRN COc1ccc(S(=O)(=O)ON=C2C=CC(=O)C(C)=C2C)cc1 ZINC000001802644 180897196 /nfs/dbraw/zinc/89/71/96/180897196.db2.gz XEKBZFRBAZYQLY-PEZBUJJGSA-N 0 0 321.354 2.232 40 30 DEEBRN COP(=O)(OC)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000005374017 181236040 /nfs/dbraw/zinc/23/60/40/181236040.db2.gz DPSPXPQVKFNVGE-BENRWUELSA-N 0 0 320.307 2.093 40 30 DEEBRN CCOC(=O)c1c2c(c(C#N)c(N)c1C(=O)OCC)C=C(C)C2 ZINC000005393419 181238650 /nfs/dbraw/zinc/23/86/50/181238650.db2.gz HRDOWFQDBFFHBE-UHFFFAOYSA-N 0 0 314.341 2.453 40 30 DEEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC ZINC000218448276 356273737 /nfs/dbraw/zinc/27/37/37/356273737.db2.gz ZOVQODVJEYECAF-ILXRZTDVSA-N 0 0 311.378 2.273 40 30 DEEBRN COc1cc(-c2nc(=S)[nH]c(N)c2C#N)cc(OC)c1OC ZINC000005729763 181277696 /nfs/dbraw/zinc/27/76/96/181277696.db2.gz FJYYBRQBSZKIDC-UHFFFAOYSA-N 0 0 318.358 2.286 40 30 DEEBRN C=CCN1CCC2(CCN(C(=O)c3cccc(C)n3)CC2)C1=O ZINC000096046829 193500213 /nfs/dbraw/zinc/50/02/13/193500213.db2.gz WZZGGOWLYFLBLI-UHFFFAOYSA-N 0 0 313.401 2.031 40 30 DEEBRN C=CCN1C(=O)CCCC12CCN(C(=O)c1cccn1C)CC2 ZINC000096158596 193556247 /nfs/dbraw/zinc/55/62/47/193556247.db2.gz HXCXDOKNWBBVME-UHFFFAOYSA-N 0 0 315.417 2.198 40 30 DEEBRN N#C[C@]1(C=O)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252516897 257106627 /nfs/dbraw/zinc/10/66/27/257106627.db2.gz XQDTZJRELDUSEJ-BBWFWOEESA-N 0 0 311.362 2.335 40 30 DEEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Br)cc1 ZINC000242718254 257120160 /nfs/dbraw/zinc/12/01/60/257120160.db2.gz XHHRRKXICWQSCH-IJLUTSLNSA-N 0 0 317.204 2.165 40 30 DEEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC ZINC000218448526 257130732 /nfs/dbraw/zinc/13/07/32/257130732.db2.gz ZOVQODVJEYECAF-SOUVJXGZSA-N 0 0 311.378 2.273 40 30 DEEBRN CC(C)(C)OC(=O)Nc1cc(C#Cc2cc[n+]([O-])cc2)ccn1 ZINC000199828953 257214513 /nfs/dbraw/zinc/21/45/13/257214513.db2.gz TYDQIWMTORMRRZ-UHFFFAOYSA-N 0 0 311.341 2.462 40 30 DEEBRN COc1ccccc1NC(=O)[C@H](Cc1cccs1)/C(N)=N/O ZINC000004169789 401725441 /nfs/dbraw/zinc/72/54/41/401725441.db2.gz WRWQMLNYQGCYDF-LLVKDONJSA-N 0 0 319.386 2.301 40 30 DEEBRN NC(=S)N/N=C1/c2ccccc2[C@H]2Nc3ccccc3N[C@H]12 ZINC000005590399 401730138 /nfs/dbraw/zinc/73/01/38/401730138.db2.gz OFQNHPHZHAPBRM-NSAGDATQSA-N 0 0 309.398 2.185 40 30 DEEBRN C=CCN1C(=O)/C(=C/c2cccc(Cl)c2)C(=O)NC1=S ZINC000000446960 401698359 /nfs/dbraw/zinc/69/83/59/401698359.db2.gz UBQKURQFJVUKLQ-DHZHZOJOSA-N 0 0 306.774 2.153 40 30 DEEBRN CC(C)(CO)COS(=O)(=O)c1ccc(Br)cc1 ZINC000001765827 401710481 /nfs/dbraw/zinc/71/04/81/401710481.db2.gz YEFHGPKUMXLKSU-UHFFFAOYSA-N 0 0 323.208 2.173 40 30 DEEBRN O=C1CSC(=S)N1/N=C/c1ccc(N2CCCC2)cc1 ZINC000009234334 401760421 /nfs/dbraw/zinc/76/04/21/401760421.db2.gz KVORTYUZRHVOIP-OQLLNIDSSA-N 0 0 305.428 2.481 40 30 DEEBRN C=C(CN(C)C)C(=O)c1ccc(C(=O)C(=C)CN(C)C)cc1 ZINC000031961787 401875439 /nfs/dbraw/zinc/87/54/39/401875439.db2.gz QJBUMVFCPZHMDC-UHFFFAOYSA-N 0 0 300.402 2.288 40 30 DEEBRN C=CCn1c(SCC(=O)OCC)nnc1-c1ccccc1O ZINC000036644158 401906660 /nfs/dbraw/zinc/90/66/60/401906660.db2.gz IXVLSCBPCSHRCY-UHFFFAOYSA-N 0 0 319.386 2.492 40 30 DEEBRN O=C([C@@H]1O[C@@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000049181741 402013673 /nfs/dbraw/zinc/01/36/73/402013673.db2.gz VOXQNTWMJFAWIA-WQELODFKSA-N 0 0 301.342 2.208 40 30 biogenic,in-vitro DEEBRN COCc1cncc2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000096067345 402055975 /nfs/dbraw/zinc/05/59/75/402055975.db2.gz GLTVYYVFZDXAGP-UHFFFAOYSA-N 0 0 307.353 2.298 40 30 DEEBRN CCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC ZINC000100295489 402141031 /nfs/dbraw/zinc/14/10/31/402141031.db2.gz ADEJSAKCFBKQGE-UHFFFAOYSA-N 0 0 315.410 2.348 40 30 DEEBRN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Sc1nnnn1-c1ccccc1 ZINC000100965839 402143352 /nfs/dbraw/zinc/14/33/52/402143352.db2.gz FUCFEBMZPXQBHJ-MMMVBKEUSA-N 0 0 301.375 2.383 40 30 DEEBRN CCCNC(=O)c1c(/N=C/c2ccccc2OC)cnn1C ZINC000101603966 402150792 /nfs/dbraw/zinc/15/07/92/402150792.db2.gz BODAGQYKSHMFSZ-VCHYOVAHSA-N 0 0 300.362 2.319 40 30 DEEBRN N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccc(Cl)cc1 ZINC000225868756 402325002 /nfs/dbraw/zinc/32/50/02/402325002.db2.gz DWYHAMWANPCHBJ-UHFFFAOYSA-N 0 0 316.792 2.480 40 30 DEEBRN COc1ccc(NC(=O)C(C)(C)C#N)cc1C(=O)N1CCCC1 ZINC000225959114 402325455 /nfs/dbraw/zinc/32/54/55/402325455.db2.gz YMPIPUUTXBZDRO-UHFFFAOYSA-N 0 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C=CCN1C[C@H](C(=O)Nc2ccc3c(C)cc(C)nc3n2)CC1=O ZINC000012223028 401781817 /nfs/dbraw/zinc/78/18/17/401781817.db2.gz BSSYVQKJWILPGH-CYBMUJFWSA-N 0 0 324.384 2.220 40 30 DEEBRN C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 ZINC000031163148 401868652 /nfs/dbraw/zinc/86/86/52/401868652.db2.gz DDHXERAMOVJOAJ-SDNTUTLCSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN CCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c32)C1=O ZINC000148363559 401992086 /nfs/dbraw/zinc/99/20/86/401992086.db2.gz HROJPONSNMJGMP-UHFFFAOYSA-N 0 0 319.338 2.107 40 30 DEEBRN C=CCOCc1cncc2c1CCN(C(=O)c1cccn1C)C2 ZINC000096086782 402057932 /nfs/dbraw/zinc/05/79/32/402057932.db2.gz ZMWIRUATJXZAGE-UHFFFAOYSA-N 0 0 311.385 2.321 40 30 DEEBRN O=c1[nH][nH]cc1CCCN=Cc1cc(Br)ccc1O ZINC000100457951 402141323 /nfs/dbraw/zinc/14/13/23/402141323.db2.gz UDFIUIDTCIVMIF-KLLFSAEGSA-N 0 0 324.178 2.086 40 30 DEEBRN COCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 ZINC000225886587 402325011 /nfs/dbraw/zinc/32/50/11/402325011.db2.gz 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C#CCNc1nc(CC)nc2c1nnn2Cc1ccc(F)cc1 ZINC000004985449 181185287 /nfs/dbraw/zinc/18/52/87/181185287.db2.gz ULKBOWLAEXPTEO-UHFFFAOYSA-N 0 0 310.336 2.016 40 30 DEEBRN C=CCNC(=O)C[C@@H]1CCN(C(=O)c2cccnc2)C[C@@H]1CC ZINC000005412840 181240222 /nfs/dbraw/zinc/24/02/22/181240222.db2.gz ARQGCDVSFDCRDG-GJZGRUSLSA-N 0 0 315.417 2.262 40 30 biogenic,in-vitro DEEBRN O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cccnc1 ZINC000005656756 181268647 /nfs/dbraw/zinc/26/86/47/181268647.db2.gz JAMAJHSQDGFMHP-OQLLNIDSSA-N 0 0 301.331 2.310 40 30 DEEBRN N#Cc1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000006045954 283161849 /nfs/dbraw/zinc/16/18/49/283161849.db2.gz LMBIUOXFZAMJLR-UHFFFAOYSA-N 0 0 309.329 2.188 40 30 DEEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](O)[C@@H]12 ZINC000257522678 203068699 /nfs/dbraw/zinc/06/86/99/203068699.db2.gz QKUFZFLZBUSEHN-HJJSQFDVSA-N 0 0 308.374 2.145 40 30 biogenic,in-vitro DEEBRN CCOc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C=CC[C@@H]23)cc1 ZINC000007951227 181510333 /nfs/dbraw/zinc/51/03/33/181510333.db2.gz VEXUGYTVJLHPRF-QWHQMEFISA-N 0 0 306.387 2.316 40 30 DEEBRN COC(=O)C1=C(NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1 ZINC000017105815 182075068 /nfs/dbraw/zinc/07/50/68/182075068.db2.gz HTZWNGXQPGBMQX-QFPXSISXSA-N 0 0 322.277 2.244 40 30 DEEBRN O=C(/N=C/c1ccco1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017109489 182075555 /nfs/dbraw/zinc/07/55/55/182075555.db2.gz KOCNPJQIZQVMEN-VIZOYTHASA-N 0 0 321.676 2.425 40 30 DEEBRN COCc1nn2c(ncc(C#N)c2N)c1-c1ccccc1OC ZINC000020636044 182239809 /nfs/dbraw/zinc/23/98/09/182239809.db2.gz RKXKQYPXQYIHIZ-UHFFFAOYSA-N 0 0 309.329 2.005 40 30 DEEBRN NC(=S)N/N=C1/c2ccccc2[C@@H]2Nc3ccccc3N[C@@H]12 ZINC000005590409 401730249 /nfs/dbraw/zinc/73/02/49/401730249.db2.gz OFQNHPHZHAPBRM-PAHIKSRESA-N 0 0 309.398 2.185 40 30 DEEBRN COc1cccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)c1O ZINC000002044354 401711560 /nfs/dbraw/zinc/71/15/60/401711560.db2.gz QTWDCMFDWMDAKQ-KRWDZBQOSA-N 0 0 310.305 2.440 40 30 DEEBRN COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])c(OC)c1 ZINC000013303993 401798223 /nfs/dbraw/zinc/79/82/23/401798223.db2.gz DYSQLYVZGCCSEQ-CXUHLZMHSA-N 0 0 302.290 2.453 40 30 DEEBRN CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000076253181 401788423 /nfs/dbraw/zinc/78/84/23/401788423.db2.gz DODJCQUAPYSUQX-CYBMUJFWSA-N 0 0 305.359 2.319 40 30 DEEBRN CCCn1c([O-])c(C[N@@H+]2CCC[C@H](C)C2)c(C)c(C#N)c1=O ZINC000100630137 402142205 /nfs/dbraw/zinc/14/22/05/402142205.db2.gz RXOABCXKDBQJCL-LBPRGKRZSA-N 0 0 303.406 2.376 40 30 DEEBRN COc1ccccc1[C@H]1CC(=O)C=C(Nc2nonc2N)C1 ZINC000102331029 402165380 /nfs/dbraw/zinc/16/53/80/402165380.db2.gz KNEVDFXAKAQFSD-SECBINFHSA-N 0 0 300.318 2.103 40 30 DEEBRN COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCC1 ZINC000225804584 402324258 /nfs/dbraw/zinc/32/42/58/402324258.db2.gz BGYIYIKIIDPVMP-UHFFFAOYSA-N 0 0 302.330 2.381 40 30 DEEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2C=O)cc1 ZINC000218103447 402294863 /nfs/dbraw/zinc/29/48/63/402294863.db2.gz 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311.341 2.260 40 30 DEEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC ZINC000409243381 527092761 /nfs/dbraw/zinc/09/27/61/527092761.db2.gz VZIYSXWBTSJFBK-JLHYYAGUSA-N 0 0 314.341 2.010 40 30 DEEBRN CCCN1C(=O)C(=Cc2ccccc2OCC#N)NC1=S ZINC000409080916 528162004 /nfs/dbraw/zinc/16/20/04/528162004.db2.gz OHBSZTPQUGHVJL-BENRWUELSA-N 0 0 301.371 2.057 40 30 DEEBRN CNc1nc(Nc2cccc(C#N)c2)cc(-c2ccncc2)n1 ZINC000328958946 529833567 /nfs/dbraw/zinc/83/35/67/529833567.db2.gz AQXWEIDWAHNVSN-UHFFFAOYSA-N 0 0 302.341 2.039 40 30 DEEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(c1nnc(C)s1)C2 ZINC000107711751 185490235 /nfs/dbraw/zinc/49/02/35/185490235.db2.gz STYABDPSXYAJPU-HIFRSBDPSA-N 0 0 309.435 2.425 40 30 DEEBRN CC[NH+](CC)CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000001583713 180875592 /nfs/dbraw/zinc/87/55/92/180875592.db2.gz OKFGABZUAVRNHP-UHFFFAOYSA-N 0 0 312.229 2.277 40 30 DEEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12 ZINC000004983281 181184436 /nfs/dbraw/zinc/18/44/36/181184436.db2.gz 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C=CCOc1ccc(C(=O)N2CCn3c(nnc3C3CC3)C2)cc1 ZINC000012158783 401780670 /nfs/dbraw/zinc/78/06/70/401780670.db2.gz LNIRGBCPVLAGNN-UHFFFAOYSA-N 0 0 324.384 2.376 40 30 DEEBRN CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O ZINC000076236781 401787547 /nfs/dbraw/zinc/78/75/47/401787547.db2.gz YQECBLMEUJENPA-HNNXBMFYSA-N 0 0 304.346 2.350 40 30 DEEBRN Cc1cc(C)nc(NC(=N)Nc2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000013151568 401796943 /nfs/dbraw/zinc/79/69/43/401796943.db2.gz KNCFZJBYLYBNFY-UHFFFAOYSA-N 0 0 304.285 2.199 40 30 DEEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(C)=O)C=C1C ZINC000030881430 401866609 /nfs/dbraw/zinc/86/66/09/401866609.db2.gz JKXUIHLILPWXIJ-ULQDDVLXSA-N 0 0 304.434 2.117 40 30 biogenic,in-vitro DEEBRN COc1ccc(-c2c(C#N)c(=S)[nH]cc2S(C)(=O)=O)cc1 ZINC000095097905 402025954 /nfs/dbraw/zinc/02/59/54/402025954.db2.gz WMEJINGRWUWXCF-UHFFFAOYSA-N 0 0 320.395 2.321 40 30 DEEBRN COc1ccc(NC(=O)C2(C#N)CC2)cc1C(=O)N1CCCC1 ZINC000225958984 402325607 /nfs/dbraw/zinc/32/56/07/402325607.db2.gz LDCOHXKESSHMDC-UHFFFAOYSA-N 0 0 313.357 2.173 40 30 DEEBRN CN1c2cccnc2CN(Cc2ccc(C#N)cc2)CC[C@H]1CO ZINC000225495959 402319900 /nfs/dbraw/zinc/31/99/00/402319900.db2.gz HODYDSCQLDLHLR-KRWDZBQOSA-N 0 0 322.412 2.156 40 30 biogenic,in-vitro DEEBRN COc1ccc(O[C@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 ZINC000001725351 286347049 /nfs/dbraw/zinc/34/70/49/286347049.db2.gz IXNQOODXUDSSAY-UONOGXRCSA-N 0 0 300.376 2.361 40 30 DEEBRN COCc1cc(C)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N ZINC000408608988 227244091 /nfs/dbraw/zinc/24/40/91/227244091.db2.gz YAUAQHDIPQFSGY-UHFFFAOYSA-N 0 0 313.313 2.131 40 30 DEEBRN CC[C@@]1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CO1 ZINC000000266623 276539084 /nfs/dbraw/zinc/53/90/84/276539084.db2.gz MVCDGXXUIVDPJP-INIZCTEOSA-N 0 0 319.430 2.320 40 30 DEEBRN C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)CC[C@@H]12 ZINC000031165950 276877124 /nfs/dbraw/zinc/87/71/24/276877124.db2.gz XGODCDTVQAHYAH-QBSPZKBFSA-N 0 0 306.358 2.066 40 30 biogenic,in-vitro DEEBRN C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000031163155 277814746 /nfs/dbraw/zinc/81/47/46/277814746.db2.gz DDHXERAMOVJOAJ-UOJCXKCYSA-N 0 0 306.358 2.246 40 30 biogenic,in-vitro DEEBRN CC(C)N1CC(=O)N(/N=C/c2ccncc2)[C@@H]1c1ccncc1 ZINC000408978091 528980745 /nfs/dbraw/zinc/98/07/45/528980745.db2.gz YBWVIKXDRRHPSF-MLHZQLSASA-N 0 0 309.373 2.062 40 30 DEEBRN Oc1csc(NN=Cc2ccccc2OC(F)(F)F)n1 ZINC000027299183 1078179455 /nfs/dbraw/zinc/17/94/55/1078179455.db2.gz JIARFWMPCUOZNU-PJQLUOCWSA-N 0 0 303.265 2.138 40 30 DEEBRN CN(CCC#N)c1nc(Cl)c(Cl)c(N(C)CCC#N)n1 ZINC000255186992 529870184 /nfs/dbraw/zinc/87/01/84/529870184.db2.gz AMPPDCPAXHDQGQ-UHFFFAOYSA-N 0 0 313.192 2.483 40 30 DEEBRN CN(CN(C)/N=C/c1ccccc1O)/N=C/c1ccccc1O ZINC000005599788 529940685 /nfs/dbraw/zinc/94/06/85/529940685.db2.gz MKTFFUOIIVKAQQ-GDAWTGGTSA-N 0 0 312.373 2.287 40 30 DEEBRN CCc1cccc2c(/C=N/NC(=S)NCCOC)c[nH]c21 ZINC000006168975 181317210 /nfs/dbraw/zinc/31/72/10/181317210.db2.gz YMGKZEBOHIGVNX-VCHYOVAHSA-N 0 0 304.419 2.175 40 30 DEEBRN C=CCN1CC[C@]2(CN(C(=O)Cc3ccsc3)C[C@H]2C)C1=O ZINC000096201694 193578417 /nfs/dbraw/zinc/57/84/17/193578417.db2.gz QPFJZLWOMSJYGG-CXAGYDPISA-N 0 0 318.442 2.174 40 30 DEEBRN C=CCN1CCN([C@H](CC)c2nnnn2C2CCCCC2)CC1 ZINC000019500617 182126038 /nfs/dbraw/zinc/12/60/38/182126038.db2.gz ZNTXMGSLTZVRAW-MRXNPFEDSA-N 0 0 318.469 2.433 40 30 DEEBRN N#CCSc1nnc(NN=Cc2cc(Cl)ccc2O)[nH]1 ZINC000020435797 182217007 /nfs/dbraw/zinc/21/70/07/182217007.db2.gz RFQMXPQLCUZIDM-MKMNVTDBSA-N 0 0 308.754 2.225 40 30 DEEBRN Oc1cccc(/C=N/CC/N=C\c2cccc(O)c2O)c1O ZINC000104373666 224562576 /nfs/dbraw/zinc/56/25/76/224562576.db2.gz UKZRHDKITZYQPY-BUOZRGFLSA-N 0 0 300.314 2.047 40 30 DEEBRN COc1ccccc1NC(=O)[C@@H](Cc1cccs1)/C(N)=N/O ZINC000004169788 401725590 /nfs/dbraw/zinc/72/55/90/401725590.db2.gz WRWQMLNYQGCYDF-NSHDSACASA-N 0 0 319.386 2.301 40 30 DEEBRN SCCN1CN(c2nccs2)CN(c2nccs2)C1 ZINC000007361585 401739025 /nfs/dbraw/zinc/73/90/25/401739025.db2.gz UKFPMEVVKVAPIH-UHFFFAOYSA-N 0 0 313.477 2.031 40 30 DEEBRN C#CC1(NC(=O)N[C@H](O)C(Cl)(Cl)Cl)CCCCC1 ZINC000000159190 401688686 /nfs/dbraw/zinc/68/86/86/401688686.db2.gz GLYDJUZASDUQPO-MRVPVSSYSA-N 0 0 313.612 2.310 40 30 DEEBRN COc1ccc(O[C@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 ZINC000001725353 401710404 /nfs/dbraw/zinc/71/04/04/401710404.db2.gz IXNQOODXUDSSAY-KBPBESRZSA-N 0 0 300.376 2.361 40 30 DEEBRN Cc1ccc(S(=O)(=O)NN=C2C(C)(C)C(=O)C2(C)C)cc1 ZINC000001721764 401710510 /nfs/dbraw/zinc/71/05/10/401710510.db2.gz OPAGNIOHDWSCHN-UHFFFAOYSA-N 0 0 308.403 2.264 40 30 DEEBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCC#N)CCC#N)CC2=O ZINC000002396935 401713431 /nfs/dbraw/zinc/71/34/31/401713431.db2.gz PGPHVRVGPJEETH-DLBZAZTESA-N 0 0 301.390 2.428 40 30 DEEBRN Cc1cc(=O)[nH]c(NN=Cc2cc(Br)ccc2O)n1 ZINC000008619256 401754761 /nfs/dbraw/zinc/75/47/61/401754761.db2.gz FUEYAMPVHZVECP-NSIKDUERSA-N 0 0 323.150 2.405 40 30 DEEBRN Cc1cc(=O)[nH]c(NN=Cc2ccc(N(C)C)cc2Cl)n1 ZINC000031667471 401872982 /nfs/dbraw/zinc/87/29/82/401872982.db2.gz WRMOELYPZBAENA-PXNMLYILSA-N 0 0 305.769 2.244 40 30 DEEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccc(C)s1 ZINC000096060501 402055081 /nfs/dbraw/zinc/05/50/81/402055081.db2.gz TZHKHOUJPFALFP-OAHLLOKOSA-N 0 0 318.446 2.487 40 30 DEEBRN CC[C@@H](/C(=N/O)c1ccc(Br)cc1)S(C)(=O)=O ZINC000096524551 402098531 /nfs/dbraw/zinc/09/85/31/402098531.db2.gz JUMOSLJAUNBXLR-GYXQTMOZSA-N 0 0 320.208 2.451 40 30 DEEBRN C=CCn1c(=O)ccc2c1CCN(C(=O)NC1CCCC1)CC2 ZINC000096196684 402067607 /nfs/dbraw/zinc/06/76/07/402067607.db2.gz ZFBOFZXCXRDWQX-UHFFFAOYSA-N 0 0 315.417 2.087 40 30 DEEBRN O=c1[nH][nH]cc1CCCN=Cc1cc(Br)ccc1O ZINC000100241895 402140648 /nfs/dbraw/zinc/14/06/48/402140648.db2.gz UDFIUIDTCIVMIF-NEFPKRPYSA-N 0 0 324.178 2.086 40 30 DEEBRN O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)c1ccncc1 ZINC000104237940 402201332 /nfs/dbraw/zinc/20/13/32/402201332.db2.gz QGCYCZQANJMGIB-JYRVWZFOSA-N 0 0 310.269 2.121 40 30 DEEBRN NC(=S)NNC1=CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000104266723 402201642 /nfs/dbraw/zinc/20/16/42/402201642.db2.gz OYCYPIGOUCFLBI-BAACNHRGSA-N 0 0 324.409 2.354 40 30 DEEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\CCCC[C@@H]2C)cc1 ZINC000104326871 402202492 /nfs/dbraw/zinc/20/24/92/402202492.db2.gz ZIGVRTQQZFHRGW-NRYCMEERSA-N 0 0 323.418 2.489 40 30 DEEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000070462094 402261894 /nfs/dbraw/zinc/26/18/94/402261894.db2.gz QZUGRLGRSGSWFZ-UHFFFAOYSA-N 0 0 306.369 2.103 40 30 DEEBRN N#C[C@@]1(CO)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033014 402294129 /nfs/dbraw/zinc/29/41/29/402294129.db2.gz UCXCVOVWRAUQCM-YESZJQIVSA-N 0 0 313.378 2.129 40 30 DEEBRN COc1c(CN=Nc2ccc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-] ZINC000408914885 227247738 /nfs/dbraw/zinc/24/77/38/227247738.db2.gz ZKNNBYZPPXGQHA-CHHVJCJISA-N 0 0 317.261 2.353 40 30 DEEBRN CN1CCc2c(C#N)c(NC(=O)CN3CCCCC3)sc2C1 ZINC000408580531 529812040 /nfs/dbraw/zinc/81/20/40/529812040.db2.gz CEPYAVNWEBFOKL-UHFFFAOYSA-N 0 0 318.446 2.032 40 30 DEEBRN Cc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)n1 ZINC000006968591 353998473 /nfs/dbraw/zinc/99/84/73/353998473.db2.gz DIRHEMPPDSADSQ-UHFFFAOYSA-N 0 0 313.288 2.196 40 30 DEEBRN COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000004092907 181072369 /nfs/dbraw/zinc/07/23/69/181072369.db2.gz OAHFVOHJAPTOMZ-UHFFFAOYSA-N 0 0 302.311 2.100 40 30 DEEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F ZINC000004540472 181121594 /nfs/dbraw/zinc/12/15/94/181121594.db2.gz MKWQOJRIQSXWFB-AWEZNQCLSA-N 0 0 307.321 2.147 40 30 DEEBRN N/N=C(/CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000004802310 181153513 /nfs/dbraw/zinc/15/35/13/181153513.db2.gz ZWISRVAIZGOCBM-VKAVYKQESA-N 0 0 308.790 2.477 40 30 DEEBRN COc1ccc(-c2noc(=O)n2Cc2ccc(C#N)cc2)cc1 ZINC000004966385 181180754 /nfs/dbraw/zinc/18/07/54/181180754.db2.gz XWNRREYLEMEAJE-UHFFFAOYSA-N 0 0 307.309 2.432 40 30 DEEBRN COCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000004966561 181180915 /nfs/dbraw/zinc/18/09/15/181180915.db2.gz WEJYQNKZLSMHTL-UHFFFAOYSA-N 0 0 319.346 2.115 40 30 DEEBRN CCOC(=O)C1=C(C)NC(=Cc2c(OC)cccc2OC)C1=O ZINC000006308793 181328333 /nfs/dbraw/zinc/32/83/33/181328333.db2.gz IQZFKSQGWNCBMP-FMIVXFBMSA-N 0 0 317.341 2.054 40 30 DEEBRN CNC(=S)N/N=C/c1c(C)nn(Cc2ccccc2)c1Cl ZINC000006674504 181369576 /nfs/dbraw/zinc/36/95/76/181369576.db2.gz XDFDVVUWKLFDEY-CAOOACKPSA-N 0 0 321.837 2.321 40 30 DEEBRN COC(=O)c1cccc(CSc2ncc(C#N)c(N)n2)c1 ZINC000024726453 182388757 /nfs/dbraw/zinc/38/87/57/182388757.db2.gz PBOPCMVUWSBMBH-UHFFFAOYSA-N 0 0 300.343 2.009 40 30 DEEBRN CCOC(=O)C1=C(Nc2ccccc2)C(=O)[C@@H](C(=O)OCC)C1 ZINC000100335556 193798313 /nfs/dbraw/zinc/79/83/13/193798313.db2.gz BCXHWLRGPPABRC-PWCSFYDTSA-N 0 0 317.341 2.091 40 30 DEEBRN COC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=CC(=O)C=C1C ZINC000000265632 284736546 /nfs/dbraw/zinc/73/65/46/284736546.db2.gz WYWIJJZPQYKIBD-UHFFFAOYSA-N 0 0 321.398 2.091 40 30 DEEBRN COc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000242648384 257120244 /nfs/dbraw/zinc/12/02/44/257120244.db2.gz QVQROCXJISPUNR-BRWVUGGUSA-N 0 0 316.378 2.450 40 30 DEEBRN N#C[C@]1(CO)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032930 257131733 /nfs/dbraw/zinc/13/17/33/257131733.db2.gz UCXCVOVWRAUQCM-ULQDDVLXSA-N 0 0 313.378 2.129 40 30 DEEBRN O=C(ON1C(=O)CCC1=O)C1c2ccccc2Cc2ccccc21 ZINC000100362727 257232248 /nfs/dbraw/zinc/23/22/48/257232248.db2.gz SOYIHGHWGIKHIJ-UHFFFAOYSA-N 0 0 321.332 2.330 40 30 DEEBRN O=C1C(Cl)(Cl)[C@H]2C=C[C@]([C@H]3CO3)(O2)C1(Cl)Cl ZINC000004293596 401726065 /nfs/dbraw/zinc/72/60/65/401726065.db2.gz IPAFNGHOHURQGY-WYDQCIBASA-N 0 0 303.956 2.010 40 30 DEEBRN C#CC1(NC(=O)N[C@@H](O)C(Cl)(Cl)Cl)CCCCC1 ZINC000000159192 401688730 /nfs/dbraw/zinc/68/87/30/401688730.db2.gz GLYDJUZASDUQPO-QMMMGPOBSA-N 0 0 313.612 2.310 40 30 DEEBRN CCOC(=O)[C@H]1CCC[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000001711973 401710443 /nfs/dbraw/zinc/71/04/43/401710443.db2.gz JZEAXRREGPIYKR-UONOGXRCSA-N 0 0 312.387 2.432 40 30 DEEBRN CCOC(=O)[C@H](C#N)[C@@H](/C=C/c1ccccc1)N1CCOCC1 ZINC000017355090 401820642 /nfs/dbraw/zinc/82/06/42/401820642.db2.gz JXLCBXAGTUQUFL-PIIXRYACSA-N 0 0 314.385 2.103 40 30 DEEBRN C=CCN1CCC2(CCN(C(=O)c3ccsc3)CC2)C1=O ZINC000096046826 402050551 /nfs/dbraw/zinc/05/05/51/402050551.db2.gz OYJHIWUJEPWORA-UHFFFAOYSA-N 0 0 304.415 2.389 40 30 DEEBRN C=CCOCc1cncc2c1CCN(C(=O)c1ccccn1)C2 ZINC000096059294 402054302 /nfs/dbraw/zinc/05/43/02/402054302.db2.gz BLFOBGPTNFOYAP-UHFFFAOYSA-N 0 0 309.369 2.378 40 30 DEEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000070462109 402261915 /nfs/dbraw/zinc/26/19/15/402261915.db2.gz MJZILWAJNVPSAF-UHFFFAOYSA-N 0 0 324.359 2.242 40 30 DEEBRN C=CCNC(=S)Nc1nc(OC)cc(N2CCC(C)CC2)n1 ZINC000225923551 402325370 /nfs/dbraw/zinc/32/53/70/402325370.db2.gz XIIHKLHIWIDLKU-UHFFFAOYSA-N 0 0 321.450 2.194 40 30 DEEBRN C/C(=N\C(N)=[NH2+])c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643602 276829794 /nfs/dbraw/zinc/82/97/94/276829794.db2.gz SBXYCNJYRUUVJG-SRZZPIQSSA-N 0 0 320.352 2.399 40 30 DEEBRN Cc1ccc(S(=O)(=O)N=C2NCc3ccccc3N2)cc1 ZINC000006276022 280925282 /nfs/dbraw/zinc/92/52/82/280925282.db2.gz UFPOJTDWDIUKIL-UHFFFAOYSA-N 0 0 301.371 2.255 40 30 DEEBRN C=CCOc1ccc(NC(=O)C(=O)NCc2ccco2)cc1 ZINC000408709373 526893616 /nfs/dbraw/zinc/89/36/16/526893616.db2.gz RSAMABNZQXUXEI-UHFFFAOYSA-N 0 0 300.314 2.099 40 30 DEEBRN CCCN1c2ccccc2C(=NN2C(=O)CSC2=S)C1=O ZINC000409226963 528330408 /nfs/dbraw/zinc/33/04/08/528330408.db2.gz YBPFRLJNWXGPPW-QINSGFPZSA-N 0 0 319.411 2.008 40 30 DEEBRN COc1ccccc1C(=O)O/N=C1/c2ccccc2N(C)C1=O ZINC000000282609 1076718648 /nfs/dbraw/zinc/71/86/48/1076718648.db2.gz AXBTZVFTTUAHFI-SDXDJHTJSA-N 0 0 310.309 2.233 40 30 DEEBRN C#CCN(C)C(=O)c1c(-c2ccc(F)cc2)noc1[C@H](C)O ZINC000225435256 201708462 /nfs/dbraw/zinc/70/84/62/201708462.db2.gz BEMOAGXOUGUKFN-JTQLQIEISA-N 0 0 302.305 2.239 40 30 biogenic,in-vitro DEEBRN CC(=O)N1c2ccccc2C(=NNc2ccccc2[N+](=O)[O-])C1=O ZINC000017424900 190643871 /nfs/dbraw/zinc/64/38/71/190643871.db2.gz HOLJKDDGHOLVLG-SDXDJHTJSA-N 0 0 324.296 2.304 40 30 DEEBRN C=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C ZINC000002572029 180936194 /nfs/dbraw/zinc/93/61/94/180936194.db2.gz SWHLOXLFJPTYTL-UHFFFAOYSA-N 0 0 324.373 2.351 40 30 DEEBRN CC[N+](CC)(CC#Cc1ccccc1)CCCS(=O)(=O)[O-] ZINC000003154174 180987045 /nfs/dbraw/zinc/98/70/45/180987045.db2.gz UYGBVHPCIOWCKZ-UHFFFAOYSA-O 0 0 310.439 2.173 40 30 DEEBRN CCc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000007046659 353999179 /nfs/dbraw/zinc/99/91/79/353999179.db2.gz HFKBKLNOXDXTRK-UHFFFAOYSA-N 0 0 313.386 2.224 40 30 DEEBRN Cc1ncsc1NC(=O)[C@@H]1COCCN1CC(F)(F)F ZINC000329511351 293680411 /nfs/dbraw/zinc/68/04/11/293680411.db2.gz CAXGLEMAKQZAKW-QMMMGPOBSA-N 0 0 309.313 2.303 40 30 DEEBRN COCCN(C(=O)c1ccc(C#N)cc1)c1nnc(C)s1 ZINC000004985247 181184245 /nfs/dbraw/zinc/18/42/45/181184245.db2.gz XYUUBASDTNOAEJ-UHFFFAOYSA-N 0 0 302.359 2.011 40 30 DEEBRN C=CCO[C@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1 ZINC000096200425 193576920 /nfs/dbraw/zinc/57/69/20/193576920.db2.gz MAXYAKLAGPEEOW-BZSNNMDCSA-N 0 0 315.413 2.438 40 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