smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)OCC1CCC(COS(C)(=O)=O)CC1 ZINC000001720521 180891758 /nfs/dbraw/zinc/89/17/58/180891758.db2.gz CNTVUGYMAHTWKS-UHFFFAOYSA-N 0 0 300.398 0.745 40 30 DCEBRN CC[C@@]1(C)NC(=O)N(N=Cc2c(CO)cnc(C)c2O)C1=O ZINC000003528291 181030184 /nfs/dbraw/zinc/03/01/84/181030184.db2.gz HMKFDSOFSIIRDE-PXWILEGGSA-N 0 0 306.322 0.642 40 30 DCEBRN NC(=S)N/N=C/c1cc(Br)ccc1OCCO ZINC000408719542 239274363 /nfs/dbraw/zinc/27/43/63/239274363.db2.gz NPDIQQXYMYHGMG-AWNIVKPZSA-N 0 0 318.196 0.987 40 30 DCEBRN COc1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)/C2=N\O)cc1 ZINC000016217156 182037268 /nfs/dbraw/zinc/03/72/68/182037268.db2.gz GEIOQOFGTWVAMU-QBFSEMIESA-N 0 0 313.291 0.812 40 30 DCEBRN C/C(=N\NC(N)=S)c1ccc(/C(C)=N\NC(N)=S)cc1 ZINC000017192996 182079222 /nfs/dbraw/zinc/07/92/22/182079222.db2.gz IFFLYNGBOLZAGJ-BSHIDLADSA-N 0 0 308.436 0.801 40 30 DCEBRN CC(C)(C)OC(=O)NCCCNC(=O)ON1C(=O)CCC1=O ZINC000002386957 415126009 /nfs/dbraw/zinc/12/60/09/415126009.db2.gz GSYYNQCOQKDHOO-UHFFFAOYSA-N 0 0 315.326 0.691 40 30 DCEBRN C[C@@H]1C[C@@H](N2CCOCC2)CN1C(=O)NCc1ncn(C)n1 ZINC000329243674 416157686 /nfs/dbraw/zinc/15/76/86/416157686.db2.gz TVISLKJMMAMZMA-VXGBXAGGSA-N 0 0 308.386 0.024 40 30 DCEBRN O=C1O[C@@H](CN2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000031261645 395706145 /nfs/dbraw/zinc/70/61/45/395706145.db2.gz YVQVOQKFMFRVGR-ODYDIQAQSA-N 0 0 324.293 0.675 40 30 in-man DCEBRN C=C1O[C@H](n2cnc3c2nc[n+]([O-])c3N)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000005161161 415135027 /nfs/dbraw/zinc/13/50/27/415135027.db2.gz FEVHDWRJMUTSOR-SBMIAAHKSA-N 0 0 305.294 0.210 40 30 DCEBRN C#CCC(C)(C)OC[C@H](O)CN1CCN(C(=O)OCC)CC1 ZINC000028295209 518247420 /nfs/dbraw/zinc/24/74/20/518247420.db2.gz WJWOTRSGLRPQGJ-CQSZACIVSA-N 0 0 312.410 0.940 40 30 DCEBRN C#CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000408915160 527092344 /nfs/dbraw/zinc/09/23/44/527092344.db2.gz VMAJHVWCMVBMFX-FMIVXFBMSA-N 0 0 300.339 0.955 40 30 DCEBRN Nc1nonc1/C(=N/OCc1ccccc1)N1CCOCC1 ZINC000033378701 527578526 /nfs/dbraw/zinc/57/85/26/527578526.db2.gz SGWFJUZGGXFTGC-JXAWBTAJSA-N 0 0 303.322 0.862 40 30 DCEBRN CNC(=S)N/N=C/C(=N\NC(=S)NC)c1ccccc1 ZINC000104116890 529954715 /nfs/dbraw/zinc/95/47/15/529954715.db2.gz UACHDAVEYRZWQF-FAYHMPLTSA-N 0 0 308.436 0.564 40 30 DCEBRN COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1 ZINC000000891620 180836829 /nfs/dbraw/zinc/83/68/29/180836829.db2.gz SWTUWWCGXKAAKW-ZDUSSCGKSA-N 0 0 305.286 0.850 40 30 DCEBRN CON=C(C(=O)n1n[n+]([O-])c2ccccc21)c1csc(N)n1 ZINC000255965051 238164091 /nfs/dbraw/zinc/16/40/91/238164091.db2.gz BOOZZGFERNQMGC-UHFFFAOYSA-N 0 0 318.318 0.399 40 30 DCEBRN C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@H]12 ZINC000096185011 395747127 /nfs/dbraw/zinc/74/71/27/395747127.db2.gz HATNYXXFDMHRQY-TUAOUCFPSA-N 0 0 313.379 0.011 40 30 DCEBRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@@H]1[C@H]2OC(=O)[C@@]1(O)COC(C)=O ZINC000005496449 415134302 /nfs/dbraw/zinc/13/43/02/415134302.db2.gz XIVYFPUTCCJWCJ-UDSOWZMRSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN Cn1c(/N=C\c2ccc([N+](=O)[O-])cc2)c(N)c(=O)n(C)c1=O ZINC000102846415 302891718 /nfs/dbraw/zinc/89/17/18/302891718.db2.gz VABHCDPDEQLTGD-CHHVJCJISA-N 0 0 303.278 0.325 40 30 DCEBRN COc1nc(N=NCc2ccco2)nc(N2CCOCC2)n1 ZINC000004596828 524979345 /nfs/dbraw/zinc/97/93/45/524979345.db2.gz TVUNIJIHOZHNOV-NTEUORMPSA-N 0 0 304.310 0.756 40 30 DCEBRN CC(=O)N1C(C)(C)C=C(C(=O)ON2C(=O)CCC2=O)C1(C)C ZINC000072399332 191148950 /nfs/dbraw/zinc/14/89/50/191148950.db2.gz NWRHMOJKYFPIQY-UHFFFAOYSA-N 0 0 308.334 0.939 40 30 in-vitro DCEBRN Cc1ccc2c(C)nc(NC3=NCN(CCO)CN3)nc2c1 ZINC000020634307 182239887 /nfs/dbraw/zinc/23/98/87/182239887.db2.gz LRBRZPQXPJAJJX-UHFFFAOYSA-N 0 0 300.366 0.636 40 30 DCEBRN CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000021760248 182287814 /nfs/dbraw/zinc/28/78/14/182287814.db2.gz FOZSPVGHPLFJRN-UHFFFAOYSA-N 0 0 310.335 0.548 40 30 DCEBRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@@H]1[C@H]2OC(=O)[C@]1(O)COC(C)=O ZINC000005496448 415133723 /nfs/dbraw/zinc/13/37/23/415133723.db2.gz XIVYFPUTCCJWCJ-CXKHLATESA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN C=CCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O ZINC000013763992 277873072 /nfs/dbraw/zinc/87/30/72/277873072.db2.gz LNEZRLXAIAJLMI-CVEARBPZSA-N 0 0 301.298 0.366 40 30 DCEBRN C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)=N1 ZINC000102631624 526664486 /nfs/dbraw/zinc/66/44/86/526664486.db2.gz HMMLQPYQQYHGSW-ULKVUYOBSA-N 0 0 322.386 0.867 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@H](c2cccs2)C1C(C)=O ZINC000006761296 181384403 /nfs/dbraw/zinc/38/44/03/181384403.db2.gz AJHWRARJZXPWOX-SNVBAGLBSA-N 0 0 305.319 0.766 40 30 DCEBRN Cc1ccc(S(=O)(=O)NCCNC(=O)C2(C#N)CC2)cc1 ZINC000225992001 256597433 /nfs/dbraw/zinc/59/74/33/256597433.db2.gz WWMKRPJIIQPSQP-UHFFFAOYSA-N 0 0 307.375 0.693 40 30 DCEBRN Cc1csc(/C(=N/OC(=O)c2ccc([N+](=O)[O-])o2)C(N)=O)n1 ZINC000003174763 395682263 /nfs/dbraw/zinc/68/22/63/395682263.db2.gz YZHWSNLOVFEQCS-RIYZIHGNSA-N 0 0 324.274 0.999 40 30 DCEBRN COC1(OC)N=C(N)[C@@]2(C#N)C(=NN(C)C)C[C@H](C)[C@@]12C#N ZINC000020791531 292127596 /nfs/dbraw/zinc/12/75/96/292127596.db2.gz BUIQTGWZFUSRJP-WXYITXIKSA-N 0 0 304.354 0.281 40 30 DCEBRN CNC(=S)N/N=C\C(=N/NC(=S)NC)c1ccccc1 ZINC000104116886 415621910 /nfs/dbraw/zinc/62/19/10/415621910.db2.gz UACHDAVEYRZWQF-JLZGHWJTSA-N 0 0 308.436 0.564 40 30 DCEBRN NC(=S)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004596805 283396417 /nfs/dbraw/zinc/39/64/17/283396417.db2.gz IJVZMWNRTNZAJE-RIYZIHGNSA-N 0 0 309.351 0.599 40 30 DCEBRN NC(=S)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409013873 239274685 /nfs/dbraw/zinc/27/46/85/239274685.db2.gz NYSPCEZVZLDVGU-CXUHLZMHSA-N 0 0 322.390 0.091 40 30 DCEBRN C=CCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O ZINC000225253765 201692801 /nfs/dbraw/zinc/69/28/01/201692801.db2.gz YCBKIGWCCCVUHE-UHFFFAOYSA-N 0 0 300.355 0.890 40 30 DCEBRN COc1ccc(NC(=O)C=C(C)N=NC(N)N)c([N+](=O)[O-])c1 ZINC000016957812 182066704 /nfs/dbraw/zinc/06/67/04/182066704.db2.gz JEPVFSULDWLVIM-FRKPEAEDSA-N 0 0 308.298 0.581 40 30 DCEBRN C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C ZINC000020245000 182200290 /nfs/dbraw/zinc/20/02/90/182200290.db2.gz BMMDGXVVQGTKNV-UHFFFAOYSA-N 0 0 315.370 0.741 40 30 DCEBRN COc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1OC(=O)N(C)C ZINC000408974486 533481538 /nfs/dbraw/zinc/48/15/38/533481538.db2.gz AKXPOYYNSLMXIP-VGOFMYFVSA-N 0 0 324.297 0.395 40 30 DCEBRN C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC ZINC000033779639 395717694 /nfs/dbraw/zinc/71/76/94/395717694.db2.gz VPFOEYKRNBZHNT-LLVKDONJSA-N 0 0 312.391 0.973 40 30 DCEBRN C=CCn1c(=O)ccc2c1CCN(C(=O)N1CCOCC1)CC2 ZINC000096196685 395748346 /nfs/dbraw/zinc/74/83/46/395748346.db2.gz RLYNRCNSAMMXHE-UHFFFAOYSA-N 0 0 317.389 0.887 40 30 DCEBRN C=CCN1CCOC[C@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229408 395750342 /nfs/dbraw/zinc/75/03/42/395750342.db2.gz FAEGXIDNFHJGHE-OAHLLOKOSA-N 0 0 308.357 0.709 40 30 DCEBRN CN1CCN(c2nn(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 ZINC000256048844 396033510 /nfs/dbraw/zinc/03/35/10/396033510.db2.gz WOXDJWWGQYXMQV-UHFFFAOYSA-N 0 0 313.321 0.799 40 30 DCEBRN CCOCC(=O)N1CC[C@]2(C1)C(=O)N(C(C)C)CCN2CC#N ZINC000096076990 286023435 /nfs/dbraw/zinc/02/34/35/286023435.db2.gz JVFHNEGITAKCBL-INIZCTEOSA-N 0 0 322.409 0.070 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)COCC)C2 ZINC000096076967 415578481 /nfs/dbraw/zinc/57/84/81/415578481.db2.gz RVODHHJCUIYYFZ-QGZVFWFLSA-N 0 0 323.437 0.733 40 30 DCEBRN CCc1nnc([N-][NH+]=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)n1N ZINC000408720713 417167271 /nfs/dbraw/zinc/16/72/71/417167271.db2.gz XKWBQUQYCLQBQU-OVCLIPMQSA-N 0 0 318.341 0.975 40 30 DCEBRN COc1ccc([C@@H]2C[C@@]3(O)C[C@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 ZINC000004565460 295226867 /nfs/dbraw/zinc/22/68/67/295226867.db2.gz TUBSHGMYUSIEGO-JLJPHGGASA-N 0 0 322.324 0.935 40 30 DCEBRN CCCCCCCNC(=O)C(=O)NCCCN1CCOCC1 ZINC000408706800 528134007 /nfs/dbraw/zinc/13/40/07/528134007.db2.gz DMOHWOFSXALTHQ-UHFFFAOYSA-N 0 0 313.442 0.912 40 30 DCEBRN NS(=O)(=O)c1ccc(NNC=C2Cn3cccc3C2=O)cc1 ZINC000072414130 191155123 /nfs/dbraw/zinc/15/51/23/191155123.db2.gz DBARSHSHRIMWSO-NTMALXAHSA-N 0 0 318.358 0.832 40 30 DCEBRN CCCCCCCCS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000003581061 181037516 /nfs/dbraw/zinc/03/75/16/181037516.db2.gz CGVLVOOFCGWBCS-HPCHECBXSA-N 0 0 308.440 0.880 40 30 DCEBRN CC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)N[C@@]1(C)O ZINC000004860770 181164499 /nfs/dbraw/zinc/16/44/99/181164499.db2.gz HSELHAZEJJZANH-ABHRYQDASA-N 0 0 317.301 0.862 40 30 DCEBRN N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](O)CO[C@@H]43)n2)c1 ZINC000005434202 181243005 /nfs/dbraw/zinc/24/30/05/181243005.db2.gz PDOQGOOVSPZLQM-ZJIFWQFVSA-N 0 0 324.340 0.954 40 30 biogenic,in-vitro DCEBRN COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1 ZINC000000891623 291083242 /nfs/dbraw/zinc/08/32/42/291083242.db2.gz SWTUWWCGXKAAKW-CYBMUJFWSA-N 0 0 305.286 0.850 40 30 DCEBRN CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S1 ZINC000005639221 181267470 /nfs/dbraw/zinc/26/74/70/181267470.db2.gz ZCCQJGKPJOYIMH-IZZDOVSWSA-N 0 0 319.342 0.657 40 30 DCEBRN CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 ZINC000005767472 181282054 /nfs/dbraw/zinc/28/20/54/181282054.db2.gz IRXDUBNENLKYTC-OINWIYPRSA-N 0 0 324.373 0.554 40 30 biogenic,in-vitro DCEBRN C=CCN1CC2(CCN(C(=O)c3cnccn3)CC2)OCC1=O ZINC000096062146 193513756 /nfs/dbraw/zinc/51/37/56/193513756.db2.gz XSQLXFHVWJFPPB-UHFFFAOYSA-N 0 0 316.361 0.496 40 30 DCEBRN Cc1cc(C)c2nc(NC3=NCN(CCO)CN3)nc(C)c2c1 ZINC000020634436 182239941 /nfs/dbraw/zinc/23/99/41/182239941.db2.gz QVLQQZRZFOWIBJ-UHFFFAOYSA-N 0 0 314.393 0.945 40 30 DCEBRN COc1ccc(S(=O)(=O)N=C2NCN(C(C)C)CN2)cc1 ZINC000040387079 183059810 /nfs/dbraw/zinc/05/98/10/183059810.db2.gz JUXCNZHUPJILOC-UHFFFAOYSA-N 0 0 312.395 0.558 40 30 DCEBRN Cn1c2nc(N)c(C#N)c(-c3ccccc3O)c2c(=O)n(C)c1=O ZINC000091690408 395726971 /nfs/dbraw/zinc/72/69/71/395726971.db2.gz NXUGYGGLQBONDU-UHFFFAOYSA-N 0 0 323.312 0.459 40 30 DCEBRN N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCOCC1 ZINC000256048009 396033589 /nfs/dbraw/zinc/03/35/89/396033589.db2.gz QCIFTQDKYOWESQ-UHFFFAOYSA-N 0 0 300.278 0.884 40 30 DCEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](CC)N2N1 ZINC000588224969 396682081 /nfs/dbraw/zinc/68/20/81/396682081.db2.gz CIZVLOPYKZRXBU-LBPRGKRZSA-N 0 0 300.387 0.786 40 30 DCEBRN C=C[C@@H](/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C ZINC000031163661 519294552 /nfs/dbraw/zinc/29/45/52/519294552.db2.gz FOWZPEXPOVXJSN-MOIFMYGASA-N 0 0 314.378 0.128 40 30 biogenic,in-vitro DCEBRN COc1ccc(C=[NH+][N-]n2cncn2)cc1CN1CCOCC1 ZINC000020258542 523448997 /nfs/dbraw/zinc/44/89/97/523448997.db2.gz VQNMPGUBEOWMOT-RQZCQDPDSA-N 0 0 316.365 0.697 40 30 DCEBRN CCOC(=O)COc1ccc(/C=N/NC(N)=S)cc1OC ZINC000005325604 181229473 /nfs/dbraw/zinc/22/94/73/181229473.db2.gz VDFCFDCWNTYKKN-VIZOYTHASA-N 0 0 311.363 0.804 40 30 DCEBRN COc1cc(CN=Nc2nncn2N)cc([N+](=O)[O-])c1OC ZINC000016195305 182036388 /nfs/dbraw/zinc/03/63/88/182036388.db2.gz RKUOQXONXNMUCH-WLRTZDKTSA-N 0 0 307.270 0.363 40 30 DCEBRN Cc1nn(C)c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C#N ZINC000020294240 182203678 /nfs/dbraw/zinc/20/36/78/182203678.db2.gz AKBHNTCVYNPMPS-UHFFFAOYSA-N 0 0 317.309 0.960 40 30 DCEBRN Cn1c2[nH]c(NN=Cc3ccc(F)cc3)nc2c(=O)n(C)c1=O ZINC000031647434 395707784 /nfs/dbraw/zinc/70/77/84/395707784.db2.gz BEWQYGLCMMWWGG-APSNUPSMSA-N 0 0 316.296 0.545 40 30 DCEBRN C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3ccncc3F)C[C@H]21 ZINC000096246323 395751430 /nfs/dbraw/zinc/75/14/30/395751430.db2.gz QRDONAVLWWHGHM-CHWSQXEVSA-N 0 0 305.309 0.459 40 30 DCEBRN O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO ZINC000223812713 395856506 /nfs/dbraw/zinc/85/65/06/395856506.db2.gz HVYBQFVWPFEDEN-UHFFFAOYSA-N 0 0 320.092 0.538 40 30 DCEBRN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O ZINC000146104219 395964325 /nfs/dbraw/zinc/96/43/25/395964325.db2.gz AGTKNFGJZOCVMS-NSHDSACASA-N 0 0 301.302 0.645 40 30 DCEBRN C#CCNC(=O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CC ZINC000005414242 181240888 /nfs/dbraw/zinc/24/08/88/181240888.db2.gz XLRXDJSAYRESET-GJZGRUSLSA-N 0 0 321.421 0.926 40 30 biogenic,in-vitro DCEBRN C=CCn1c2c(nc1N1CCCC[C@@H]1C)n(C)c(=O)[nH]c2=O ZINC000023989678 182370404 /nfs/dbraw/zinc/37/04/04/182370404.db2.gz QSNZWGFVZFVYNQ-JTQLQIEISA-N 0 0 303.366 0.988 40 30 DCEBRN C=C1C[C@@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(C)(=O)=O ZINC000096532341 257133287 /nfs/dbraw/zinc/13/32/87/257133287.db2.gz SJHKGPMYFUSJQL-ZWNOBZJWSA-N 0 0 304.364 0.862 40 30 DCEBRN C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Oc2ccccc2)[C@H]1O ZINC000012483287 395687678 /nfs/dbraw/zinc/68/76/78/395687678.db2.gz ZMUQUSFLTJTCLE-UXXRCYHCSA-N 0 0 320.345 0.404 40 30 biogenic,in-vitro DCEBRN COc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OC(C)C ZINC000016575600 395690453 /nfs/dbraw/zinc/69/04/53/395690453.db2.gz BXCACVNBDLGTJU-UHFFFAOYSA-N 0 0 321.297 0.842 40 30 DCEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1 ZINC000025183616 395693200 /nfs/dbraw/zinc/69/32/00/395693200.db2.gz ZBELVKZMGZHWGN-UHFFFAOYSA-N 0 0 312.377 0.562 40 30 DCEBRN CCNC(=S)N/N=C/c1ccc(OCC(N)=O)c(OC)c1 ZINC000006296155 395682975 /nfs/dbraw/zinc/68/29/75/395682975.db2.gz MENOGQYTBYCJJT-FRKPEAEDSA-N 0 0 310.379 0.377 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cc(C)n[nH]1)C2 ZINC000096229578 395750212 /nfs/dbraw/zinc/75/02/12/395750212.db2.gz LAGFJQOQJWVSDC-MRXNPFEDSA-N 0 0 317.393 0.263 40 30 DCEBRN C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@@H]21 ZINC000096246317 395751611 /nfs/dbraw/zinc/75/16/11/395751611.db2.gz IJCDQPNOMRMYCL-UONOGXRCSA-N 0 0 301.346 0.628 40 30 DCEBRN CS(=O)(=O)OC[C@@H]1CCCC[C@@H]1COS(C)(=O)=O ZINC000078095467 396239322 /nfs/dbraw/zinc/23/93/22/396239322.db2.gz JIHKCHWEXXZTOU-AOOOYVTPSA-N 0 0 300.398 0.745 40 30 DCEBRN N/C(=N\O)NN=Cc1cccc(I)c1 ZINC000006511688 415134348 /nfs/dbraw/zinc/13/43/48/415134348.db2.gz SJZFOWMIKUMQCO-VZUCSPMQSA-N 0 0 304.091 0.919 40 30 DCEBRN COc1cc(CN=Nc2nnc(C)n2N)cc(OC)c1OC ZINC000408719446 417165988 /nfs/dbraw/zinc/16/59/88/417165988.db2.gz DPXXRBUYQOEWHG-VIZOYTHASA-N 0 0 306.326 0.772 40 30 DCEBRN CCOC(=O)COc1ccc(/C=N/n2nnnc2N)cc1OC ZINC000000444581 520800401 /nfs/dbraw/zinc/80/04/01/520800401.db2.gz IDZATVGGPIILEJ-VIZOYTHASA-N 0 0 320.309 0.088 40 30 DCEBRN COc1ccc(/C=C\C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000005518985 181252243 /nfs/dbraw/zinc/25/22/43/181252243.db2.gz SUNBVJLLZYHBRI-TWGQIWQCSA-N 0 0 315.329 0.571 40 30 DCEBRN COCCS(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000181601045 237264756 /nfs/dbraw/zinc/26/47/56/237264756.db2.gz BGSJOPRUPVPWPA-OAHLLOKOSA-N 0 0 323.418 0.845 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cc(C)n[nH]1)C2 ZINC000096229579 395750606 /nfs/dbraw/zinc/75/06/06/395750606.db2.gz LAGFJQOQJWVSDC-INIZCTEOSA-N 0 0 317.393 0.263 40 30 DCEBRN CS(=O)(=O)O[C@@H]1C[C@H]2C=C[C@@H]3C[C@@H](OS(C)(=O)=O)C1C23 ZINC000104289439 415624078 /nfs/dbraw/zinc/62/40/78/415624078.db2.gz SEXBKQSVCJOHKI-NPHMWHLUSA-N 0 0 322.404 0.518 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)COC)C2 ZINC000096229630 415578100 /nfs/dbraw/zinc/57/81/00/415578100.db2.gz XPSGNHXAOIVRRM-INIZCTEOSA-N 0 0 309.410 0.343 40 30 DCEBRN C=CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101224881 415593001 /nfs/dbraw/zinc/59/30/01/415593001.db2.gz HEYXOPJKLHECAU-SCADTSMHSA-N 0 0 300.405 0.679 40 30 DCEBRN C=CCc1cccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1[C@@H]2OC ZINC000257314229 416335232 /nfs/dbraw/zinc/33/52/32/416335232.db2.gz UVYHEVFBVXFAHO-CDSWZMAWSA-N 0 0 322.357 0.550 40 30 DCEBRN C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000033358897 275432804 /nfs/dbraw/zinc/43/28/04/275432804.db2.gz OMBCPFYQIULSGV-JQOWZUPLSA-N 0 0 308.330 0.750 40 30 DCEBRN CC(C)(C)c1nnc(N/N=C/c2ccc(O)cc2)n(N)c1=O ZINC000004280245 181092125 /nfs/dbraw/zinc/09/21/25/181092125.db2.gz INDDBIGFCNMJAH-LZYBPNLTSA-N 0 0 302.338 0.801 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@H](c2cccc(O)c2)C1C(C)=O ZINC000006363230 181334370 /nfs/dbraw/zinc/33/43/70/181334370.db2.gz KBUWGXNRKMPXKB-GFCCVEGCSA-N 0 0 315.289 0.410 40 30 DCEBRN NC(N)=NS(=O)(=O)c1ccc(N=Nc2ccc(=O)[nH]c2)cc1 ZINC000016951605 182065928 /nfs/dbraw/zinc/06/59/28/182065928.db2.gz UPVBKNIIAKQWMN-WUKNDPDISA-N 0 0 320.334 0.752 40 30 DCEBRN Cc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1 ZINC000256045967 396033525 /nfs/dbraw/zinc/03/35/25/396033525.db2.gz BZTWYFSIVMNWOM-UHFFFAOYSA-N 0 0 312.377 0.562 40 30 DCEBRN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)COCC1CC1 ZINC000268365472 415201640 /nfs/dbraw/zinc/20/16/40/415201640.db2.gz LDUDUMCSWUESOW-GFCCVEGCSA-N 0 0 315.377 0.812 40 30 DCEBRN C=CCN1CC2(CCN(C(=O)C3CCOCC3)CC2)OCC1=O ZINC000096062156 415575508 /nfs/dbraw/zinc/57/55/08/415575508.db2.gz PBUMOHXHSYNTDS-UHFFFAOYSA-N 0 0 322.405 0.819 40 30 DCEBRN CCOC(=O)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 ZINC000010152830 395686005 /nfs/dbraw/zinc/68/60/05/395686005.db2.gz CUKCDYXIQVTDPG-UHFFFAOYSA-N 0 0 314.305 0.652 40 30 DCEBRN CN1CCN(c2oc(CCN3CCOCC3)nc2C#N)CC1 ZINC000036625727 395723874 /nfs/dbraw/zinc/72/38/74/395723874.db2.gz ZLXPMJJUJSLTOV-UHFFFAOYSA-N 0 0 305.382 0.173 40 30 DCEBRN C=CCN1C(=O)CO[C@H]2CN(C(=O)c3cccc(C)n3)C[C@@H]21 ZINC000096246319 395751527 /nfs/dbraw/zinc/75/15/27/395751527.db2.gz IJCDQPNOMRMYCL-KBPBESRZSA-N 0 0 301.346 0.628 40 30 DCEBRN CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000049878458 395834389 /nfs/dbraw/zinc/83/43/89/395834389.db2.gz QFAPUKLCALRPLH-NJVJYBDUSA-N 0 0 306.399 0.554 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(c1ncc(F)cn1)C2 ZINC000096076907 415575274 /nfs/dbraw/zinc/57/52/74/415575274.db2.gz KMHBNUPUXPOHDN-HNNXBMFYSA-N 0 0 305.357 0.525 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)C(C)(C)O)C2 ZINC000096076969 415577809 /nfs/dbraw/zinc/57/78/09/415577809.db2.gz AFBKJSPXMPXTAM-KRWDZBQOSA-N 0 0 323.437 0.467 40 30 DCEBRN C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccccc3C(=O)N2C1 ZINC000008297778 275747015 /nfs/dbraw/zinc/74/70/15/275747015.db2.gz UZZNIELIVYEWBD-GWCFXTLKSA-N 0 0 314.345 0.707 40 30 biogenic,in-vitro DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000408974809 279179020 /nfs/dbraw/zinc/17/90/20/279179020.db2.gz HBMKHTGEJGESHN-OQUILHJVSA-N 0 0 310.309 0.754 40 30 DCEBRN C=CCNC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000408706190 526575017 /nfs/dbraw/zinc/57/50/17/526575017.db2.gz WWAHRQHHFKJQMO-UHFFFAOYSA-N 0 0 312.391 0.759 40 30 DCEBRN COCCS(=O)(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000181601029 237264774 /nfs/dbraw/zinc/26/47/74/237264774.db2.gz BGSJOPRUPVPWPA-HNNXBMFYSA-N 0 0 323.418 0.845 40 30 DCEBRN COC(=O)C(N=Nc1nnc(C)n1N)[C@H](C#N)c1ccccc1 ZINC000017197156 182079128 /nfs/dbraw/zinc/07/91/28/182079128.db2.gz HJKFDIZUKKRJIA-UCXYNXEWSA-N 0 0 313.321 0.549 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N/O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 ZINC000019325424 182115901 /nfs/dbraw/zinc/11/59/01/182115901.db2.gz RVDDMZVJRQNLED-GOSCYGPLSA-N 0 0 323.393 0.915 40 30 DCEBRN CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1 ZINC000008665284 395684730 /nfs/dbraw/zinc/68/47/30/395684730.db2.gz NHRDLBFDEGNFMQ-YRNVUSSQSA-N 0 0 303.343 0.815 40 30 DCEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccn1)OC ZINC000000813472 395680716 /nfs/dbraw/zinc/68/07/16/395680716.db2.gz ZELNEDXZGBHEEM-ZDUSSCGKSA-N 0 0 306.318 0.985 40 30 DCEBRN O=S1(=O)OCCOS(=O)(=O)C1(F)Cc1ccccc1 ZINC000001644429 395681041 /nfs/dbraw/zinc/68/10/41/395681041.db2.gz RHDNLDLLMFBEQQ-UHFFFAOYSA-N 0 0 310.324 0.559 40 30 DCEBRN CC1(C)OC(=O)C(=CN/N=C2\C(=O)Nc3ccccc32)C(=O)O1 ZINC000006202148 275879640 /nfs/dbraw/zinc/87/96/40/275879640.db2.gz DZWRGHBTMNQGCT-UHFFFAOYSA-N 0 0 315.285 0.652 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000032138853 279178929 /nfs/dbraw/zinc/17/89/29/279178929.db2.gz FDWGAHNJQCATRA-OMNBBPDLSA-N 0 0 310.309 0.754 40 30 DCEBRN NC(=S)N/N=C1\C[C@H](n2nnc3ccccc32)[C@@H]2CO[C@H]1O2 ZINC000004602577 295199686 /nfs/dbraw/zinc/19/96/86/295199686.db2.gz PAGVZMOWKBBNPT-ORWUYRNWSA-N 0 0 318.362 0.307 40 30 DCEBRN COc1cc(CN=Nc2nncn2N)cc([N+](=O)[O-])c1OC ZINC000035189335 522006322 /nfs/dbraw/zinc/00/63/22/522006322.db2.gz RKUOQXONXNMUCH-ACAGNQJTSA-N 0 0 307.270 0.363 40 30 DCEBRN Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1 ZINC000020786202 182247453 /nfs/dbraw/zinc/24/74/53/182247453.db2.gz SUIFKXSPNQWBHR-LFIBNONCSA-N 0 0 308.407 0.522 40 30 DCEBRN CCOC(=O)Cc1cc2n(c(=O)c1C#N)CCC21OCCO1 ZINC000001622861 395680903 /nfs/dbraw/zinc/68/09/03/395680903.db2.gz FQVVPISPHQOPFC-UHFFFAOYSA-N 0 0 304.302 0.429 40 30 in-vitro DCEBRN O=C1C=CC(=c2cnc3n2NC(NCc2ccco2)=CC=3)C=C1 ZINC000138713989 395952677 /nfs/dbraw/zinc/95/26/77/395952677.db2.gz SQVAWEBRJYXVJS-UHFFFAOYSA-N 0 0 306.325 0.291 40 30 DCEBRN CNC(=S)N/N=C\C(=N/NC(=S)NC)c1ccc(C)cc1 ZINC000104155451 415623399 /nfs/dbraw/zinc/62/33/99/415623399.db2.gz HSXJZOMZBICYGC-FPPBNWRDSA-N 0 0 322.463 0.873 40 30 DCEBRN O=[N+]([O-])c1ccc(CN=Nc2ncc(F)c(NCCO)n2)o1 ZINC000588228836 416523651 /nfs/dbraw/zinc/52/36/51/416523651.db2.gz YMWRHIGEBITBCP-PJQLUOCWSA-N 0 0 310.245 0.967 40 30 DCEBRN C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)ON1C(=O)CCC1=O ZINC000644163616 417485841 /nfs/dbraw/zinc/48/58/41/417485841.db2.gz GBWLISUHPZYUSV-XNPJLODASA-N 0 0 306.274 0.405 40 30 DCEBRN C[C@@H](NC(=O)/C=C\c1ccco1)C(=O)ON1C(=O)CCC1=O ZINC000644163619 417486578 /nfs/dbraw/zinc/48/65/78/417486578.db2.gz GBWLISUHPZYUSV-XRVBUDJMSA-N 0 0 306.274 0.405 40 30 DCEBRN N#CC12C3[C@H]4C5[C@@H]3[C@@H]1C([C@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 ZINC000001557276 279479106 /nfs/dbraw/zinc/47/91/06/279479106.db2.gz DLFHPYYYIIHRHQ-SNUPKFILSA-N 0 0 304.309 0.542 40 30 DCEBRN COc1cc(/C=N\n2nnnc2N)cc(Cl)c1OCC#N ZINC000035189298 522011488 /nfs/dbraw/zinc/01/14/88/522011488.db2.gz PYAKFXADTOMILP-UUASQNMZSA-N 0 0 307.701 0.702 40 30 DCEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O ZINC000409130840 526405730 /nfs/dbraw/zinc/40/57/30/526405730.db2.gz NRDSRAHQDUASMO-XYOKQWHBSA-N 0 0 301.302 0.629 40 30 DCEBRN CN1c2ccccc2[C@@](O)(C2=C3OCOC3=CC(=O)C2=O)C1=O ZINC000006378825 181335543 /nfs/dbraw/zinc/33/55/43/181335543.db2.gz SKPLEUZCJFLHNG-MRXNPFEDSA-N 0 0 313.265 0.145 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000105140035 194078255 /nfs/dbraw/zinc/07/82/55/194078255.db2.gz FDWGAHNJQCATRA-OQUILHJVSA-N 0 0 310.309 0.754 40 30 DCEBRN CN(C)/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1nonc1N ZINC000013576073 395688738 /nfs/dbraw/zinc/68/87/38/395688738.db2.gz NRPGDUOHSFSSCM-WJDWOHSUSA-N 0 0 320.265 0.640 40 30 DCEBRN C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000033659818 395717865 /nfs/dbraw/zinc/71/78/65/395717865.db2.gz VCLXVGKHEABYCW-NSHDSACASA-N 0 0 312.391 0.973 40 30 DCEBRN N#Cc1nn(-c2ccccc2F)nc1N1CCN(CCO)CC1 ZINC000256048684 396033614 /nfs/dbraw/zinc/03/36/14/396033614.db2.gz VMPLKRCVBGMDGY-UHFFFAOYSA-N 0 0 316.340 0.392 40 30 DCEBRN CN1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 ZINC000256047994 396033682 /nfs/dbraw/zinc/03/36/82/396033682.db2.gz PYFSBFHVYXLWRP-UHFFFAOYSA-N 0 0 313.321 0.799 40 30 DCEBRN Cc1ccc(C)c(NC(=O)CON=C(N)c2nonc2N)c1 ZINC000059639440 415343833 /nfs/dbraw/zinc/34/38/33/415343833.db2.gz MCIQHEDRNVEKBJ-UHFFFAOYSA-N 0 0 304.310 0.544 40 30 DCEBRN CC1(C)C/C(=N\NC(N)=S)C(=NO)/C(=N/NC(N)=S)C1 ZINC000104271406 280889508 /nfs/dbraw/zinc/88/95/08/280889508.db2.gz RAVWDYMVXCASEF-ACFHMISVSA-N 0 0 315.428 0.015 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H](C)O ZINC000408709873 526661149 /nfs/dbraw/zinc/66/11/49/526661149.db2.gz YOLBEIDHRGVFDM-SNVBAGLBSA-N 0 0 305.334 0.038 40 30 DCEBRN COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CO)c1 ZINC000000351040 395680170 /nfs/dbraw/zinc/68/01/70/395680170.db2.gz OSNZVYUIRMQEFC-CYBMUJFWSA-N 0 0 307.302 0.938 40 30 DCEBRN COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CO)c1 ZINC000000351036 395680223 /nfs/dbraw/zinc/68/02/23/395680223.db2.gz OSNZVYUIRMQEFC-ZDUSSCGKSA-N 0 0 307.302 0.938 40 30 DCEBRN CC(C)(C#N)NC(=O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000001360664 395680781 /nfs/dbraw/zinc/68/07/81/395680781.db2.gz GEVYNZLETAAIIF-UHFFFAOYSA-N 0 0 315.293 0.667 40 30 DCEBRN Nc1nnnn1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000003109025 395682335 /nfs/dbraw/zinc/68/23/35/395682335.db2.gz UZHIHXGYTULYDH-NYYWCZLTSA-N 0 0 312.087 0.808 40 30 DCEBRN O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000019799948 415153724 /nfs/dbraw/zinc/15/37/24/415153724.db2.gz HFWSERJXEFXYQE-DIKZTBAESA-N 0 0 313.269 0.867 40 30 DCEBRN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1)C(C#N)=C(N)N2 ZINC000008570154 415143784 /nfs/dbraw/zinc/14/37/84/415143784.db2.gz ZTEFRCDGDAERGD-WDEREUQCSA-N 0 0 309.329 0.358 40 30 DCEBRN COC1(OC)C(NC(=O)c2ccccc2O)=CC(=O)[C@@H]2O[C@@H]21 ZINC000044560066 415220923 /nfs/dbraw/zinc/22/09/23/415220923.db2.gz QEWNFXQPRKSOEB-STQMWFEESA-N 0 0 305.286 0.345 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(c1ncc(F)cn1)C2 ZINC000096076908 415574632 /nfs/dbraw/zinc/57/46/32/415574632.db2.gz KMHBNUPUXPOHDN-OAHLLOKOSA-N 0 0 305.357 0.525 40 30 DCEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000107771365 277876676 /nfs/dbraw/zinc/87/66/76/277876676.db2.gz NKNCDIQWMMHKMT-KGLIPLIRSA-N 0 0 318.439 0.867 40 30 DCEBRN CS(=O)(=O)O[C@@H]1C[C@H]2CC[C@H]3C[C@@H](OS(C)(=O)=O)C1C23 ZINC000101138141 518173096 /nfs/dbraw/zinc/17/30/96/518173096.db2.gz BAXUBUJUXYCPRH-AJNFLOCTSA-N 0 0 324.420 0.742 40 30 DCEBRN C=C[C@H](/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C ZINC000031163665 519300309 /nfs/dbraw/zinc/30/03/09/519300309.db2.gz FOWZPEXPOVXJSN-LABKNWELSA-N 0 0 314.378 0.128 40 30 biogenic,in-vitro DCEBRN CCNC(=S)N/N=C\c1ccc(OCC(N)=O)c(OCC)c1 ZINC000409199790 528275790 /nfs/dbraw/zinc/27/57/90/528275790.db2.gz DWEOXWYZPCJKCH-IUXPMGMMSA-N 0 0 324.406 0.767 40 30 DCEBRN CCOC(=O)C(=O)/C=C/C1=CN(C(C)=O)[C@@H](C(=O)OCC)C1 ZINC000004267938 181090185 /nfs/dbraw/zinc/09/01/85/181090185.db2.gz JAECGRMPMWZVEV-NNNHXZLVSA-N 0 0 309.318 0.743 40 30 DCEBRN COc1ccc(S(=O)(=O)O[C@H]2CCS(=O)(=O)C2)cc1 ZINC000005350354 181233072 /nfs/dbraw/zinc/23/30/72/181233072.db2.gz CXQMIWWOFRXINQ-JTQLQIEISA-N 0 0 306.361 0.588 40 30 DCEBRN COc1cccc(C=NNc2nc3c(nc[nH]c3=O)[nH]2)c1O ZINC000006294957 181327134 /nfs/dbraw/zinc/32/71/34/181327134.db2.gz FZQSRLRSWXLHSY-FZSIALSZSA-N 0 0 300.278 0.806 40 30 DCEBRN CCOC(=O)[C@H](CS)NC(=O)c1nn(C)c(C)c1[N+](=O)[O-] ZINC000006739797 181380540 /nfs/dbraw/zinc/38/05/40/181380540.db2.gz YTCUGANZWWBMBY-ZETCQYMHSA-N 0 0 316.339 0.228 40 30 DCEBRN Cc1ccc(CN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000017002416 182067821 /nfs/dbraw/zinc/06/78/21/182067821.db2.gz ZARYHVFUECWKIY-LZYBPNLTSA-N 0 0 312.333 0.715 40 30 DCEBRN COC1=CC(=O)C(C(C)=O)=C(C2(C)C(=O)CCCC2=O)C1=O ZINC000104222765 284755065 /nfs/dbraw/zinc/75/50/65/284755065.db2.gz AJMPYGVLOWOVMM-UHFFFAOYSA-N 0 0 304.298 0.883 40 30 DCEBRN C=C(C)[C@@H]1CC=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000095617973 257215663 /nfs/dbraw/zinc/21/56/63/257215663.db2.gz IPOIBBMZOXJYFV-RMPHEQRESA-N 0 0 314.378 0.104 40 30 endogenous,in-man DCEBRN CCCCCCCCS[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002539450 395681603 /nfs/dbraw/zinc/68/16/03/395681603.db2.gz CGVLVOOFCGWBCS-PDWCTOEPSA-N 0 0 308.440 0.880 40 30 DCEBRN C=CCNC(=O)C1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000035312256 395720278 /nfs/dbraw/zinc/72/02/78/395720278.db2.gz ULLLOYGDZQORHB-UHFFFAOYSA-N 0 0 300.366 0.951 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@H](c2ccc(O)cc2)C1C(C)=O ZINC000006781016 290918329 /nfs/dbraw/zinc/91/83/29/290918329.db2.gz LBCCQMAUAHRHBK-GFCCVEGCSA-N 0 0 315.289 0.410 40 30 DCEBRN COC(=O)C(N=Nc1nnc(C)n1N)[C@@H](C#N)c1ccccc1 ZINC000005722432 181276978 /nfs/dbraw/zinc/27/69/78/181276978.db2.gz HJKFDIZUKKRJIA-YXQUIRMVSA-N 0 0 313.321 0.549 40 30 DCEBRN Cc1ccc(S(=O)(=O)NC(N=N)NCc2ccco2)cc1 ZINC000016309058 182039669 /nfs/dbraw/zinc/03/96/69/182039669.db2.gz QIMMVBGRFZHADN-UHFFFAOYSA-N 0 0 308.363 0.886 40 30 DCEBRN C[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000032138852 395709535 /nfs/dbraw/zinc/70/95/35/395709535.db2.gz FDWGAHNJQCATRA-BQGCOEIASA-N 0 0 310.309 0.754 40 30 DCEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1cnn(C)c1 ZINC000096068718 395742506 /nfs/dbraw/zinc/74/25/06/395742506.db2.gz JVYNXKGCCYNILG-CQSZACIVSA-N 0 0 302.382 0.851 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1ccncc1)C2 ZINC000096229581 395750389 /nfs/dbraw/zinc/75/03/89/395750389.db2.gz HUNLEAUCWYHLID-QGZVFWFLSA-N 0 0 314.389 0.626 40 30 DCEBRN C#CCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3 ZINC000022610588 275385261 /nfs/dbraw/zinc/38/52/61/275385261.db2.gz FZEIGECXCFXRRN-UHFFFAOYSA-N 0 0 311.341 0.884 40 30 DCEBRN CN1C(C#N)=N[C@@H]2[C@H]1C(=O)N(Cc1ccccc1F)C(=O)N2C ZINC000221120146 1180398904 /nfs/dbraw/zinc/39/89/04/1180398904.db2.gz MZZBHVBEJUXWGC-STQMWFEESA-N 0 0 315.308 0.782 40 30 DCEBRN COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)C(C#N)(C#N)C2(C#N)C#N ZINC000004742498 291961229 /nfs/dbraw/zinc/96/12/29/291961229.db2.gz OOCNTVWILUSYSK-USZNOCQGSA-N 0 0 324.296 0.448 40 30 DCEBRN CC(=O)Nc1ccc(/C=N/c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000017380927 395690800 /nfs/dbraw/zinc/69/08/00/395690800.db2.gz HBWKUXTUNSUEQO-CAOOACKPSA-N 0 0 315.333 0.375 40 30 DCEBRN COC(=O)[C@]1(OC)C(=O)NC2=C1C(=O)c1ccccc1C2=O ZINC000001608254 395680952 /nfs/dbraw/zinc/68/09/52/395680952.db2.gz VKARWXDTIFSWGU-OAHLLOKOSA-N 0 0 301.254 0.008 40 30 DCEBRN Cc1cc(C)n(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)c1C#N ZINC000002788596 395681936 /nfs/dbraw/zinc/68/19/36/395681936.db2.gz XNYDOXQOUONSGP-UHFFFAOYSA-N 0 0 316.277 0.212 40 30 DCEBRN COC1(OC)C(NC(=O)c2ccccc2O)=CC(=O)[C@H]2O[C@H]21 ZINC000044560068 415220112 /nfs/dbraw/zinc/22/01/12/415220112.db2.gz QEWNFXQPRKSOEB-CHWSQXEVSA-N 0 0 305.286 0.345 40 30 DCEBRN COc1ccc(OC)c(NN=C2C(C)=NN(C(N)=S)C2=O)c1 ZINC000104108112 415619209 /nfs/dbraw/zinc/61/92/09/415619209.db2.gz GDJCHUQXOHLXAZ-LFIBNONCSA-N 0 0 321.362 0.933 40 30 DCEBRN CC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)N[C@@]1(C)O ZINC000004860769 278232395 /nfs/dbraw/zinc/23/23/95/278232395.db2.gz HSELHAZEJJZANH-XPCVCDNBSA-N 0 0 317.301 0.862 40 30 DCEBRN CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccc[nH]1)CC2 ZINC000096077163 290038554 /nfs/dbraw/zinc/03/85/54/290038554.db2.gz ZSLIPJHVJGEPKL-UHFFFAOYSA-N 0 0 315.377 0.287 40 30 DCEBRN CCOc1cc(/C=N\NC(=S)NC)ccc1OCC(N)=O ZINC000409214690 528201376 /nfs/dbraw/zinc/20/13/76/528201376.db2.gz ZWGCPISKWZOJFN-APSNUPSMSA-N 0 0 310.379 0.377 40 30 DCEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(C#N)CO ZINC000218141070 257131013 /nfs/dbraw/zinc/13/10/13/257131013.db2.gz VVGQXMRMJBJJBI-MJBXVCDLSA-N 0 0 309.343 0.818 40 30 DCEBRN CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085590883 395701569 /nfs/dbraw/zinc/70/15/69/395701569.db2.gz JDRSMPFHFNXQRB-OTJKEOIZSA-N 0 0 320.426 0.944 40 30 DCEBRN CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@H](CC2)[C@@H]1COS(C)(=O)=O ZINC000101045811 395764228 /nfs/dbraw/zinc/76/42/28/395764228.db2.gz MQLZRNXAMAPPFT-USZNOCQGSA-N 0 0 324.420 0.767 40 30 DCEBRN CC1=C(N2CCOCC2)C(N2CCOCC2)=C(C)C(=O)C1=O ZINC000001580619 415125858 /nfs/dbraw/zinc/12/58/58/415125858.db2.gz NGXHJLXTUYWSDS-UHFFFAOYSA-N 0 0 306.362 0.351 40 30 DCEBRN N#CC1(C(=O)N2CCn3c(COCC4CC4)nnc3C2)CC1 ZINC000096259031 415575301 /nfs/dbraw/zinc/57/53/01/415575301.db2.gz NTWNWENRERETAP-UHFFFAOYSA-N 0 0 301.350 0.851 40 30 DCEBRN COc1ccc([C@@H]2C[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 ZINC000001027077 295227223 /nfs/dbraw/zinc/22/72/23/295227223.db2.gz TUBSHGMYUSIEGO-LXZKKBNFSA-N 0 0 322.324 0.935 40 30 DCEBRN C/C(=N\NC(N)=S)c1cnc(N2CCN(C)CC2)nc1C ZINC000025559480 518463143 /nfs/dbraw/zinc/46/31/43/518463143.db2.gz LAXUALWEGWNJBA-LICLKQGHSA-N 0 0 307.427 0.094 40 30 DCEBRN N=C(NN=Cc1ccccc1O)c1nc2ccccc2[n+]([O-])c1N ZINC000035183066 526806574 /nfs/dbraw/zinc/80/65/74/526806574.db2.gz VVPNHRCOLPQFJW-DJKKODMXSA-N 0 0 322.328 0.895 40 30 DCEBRN CN1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000408582988 529811836 /nfs/dbraw/zinc/81/18/36/529811836.db2.gz QLFXTFRKPIYFTI-UHFFFAOYSA-N 0 0 320.418 0.878 40 30 DCEBRN CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1 ZINC000225960255 201763923 /nfs/dbraw/zinc/76/39/23/201763923.db2.gz RALMAXDYZLAHFL-UHFFFAOYSA-N 0 0 310.379 0.429 40 30 DCEBRN C=CCO[C@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccncc1 ZINC000096045679 193498017 /nfs/dbraw/zinc/49/80/17/193498017.db2.gz NDMNFBHKMFEOOV-HOTGVXAUSA-N 0 0 317.389 0.932 40 30 DCEBRN C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000033659819 395717800 /nfs/dbraw/zinc/71/78/00/395717800.db2.gz VCLXVGKHEABYCW-LLVKDONJSA-N 0 0 312.391 0.973 40 30 DCEBRN N#CCC(=O)NCc1nnc2n1CCN(Cc1nccs1)C2 ZINC000096058932 395742220 /nfs/dbraw/zinc/74/22/20/395742220.db2.gz NYICQJMVMBHFPD-UHFFFAOYSA-N 0 0 317.378 0.280 40 30 DCEBRN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1 ZINC000096064678 395742651 /nfs/dbraw/zinc/74/26/51/395742651.db2.gz ZITRGGIZDJRBEI-RYUDHWBXSA-N 0 0 324.406 0.360 40 30 DCEBRN N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCOCC1 ZINC000256046476 396033557 /nfs/dbraw/zinc/03/35/57/396033557.db2.gz GCBXIQSBCWXBSR-UHFFFAOYSA-N 0 0 300.278 0.884 40 30 DCEBRN CCOC(=O)[C@H]1N=C(NN=C(C)C)S[C@H]1C(=O)OCC ZINC000255188231 416334819 /nfs/dbraw/zinc/33/48/19/416334819.db2.gz JBHPPLSBRAHOPJ-DTWKUNHWSA-N 0 0 301.368 0.938 40 30 DCEBRN CCN(CC)c1ccc(C=[NH+][N-]c2nncn2N)c(OC)c1 ZINC000408720526 417165629 /nfs/dbraw/zinc/16/56/29/417165629.db2.gz SYGFUNNWIONSNS-CXUHLZMHSA-N 0 0 303.370 1.293 40 30 DCEBRN C=CCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000409028595 526528722 /nfs/dbraw/zinc/52/87/22/526528722.db2.gz PVHIEOMODZAZIC-UHFFFAOYSA-N 0 0 313.335 0.663 40 30 DCEBRN CCN(CC)c1nc(N(C#N)CC#N)nc(N2CCOCC2)n1 ZINC000005016882 181191319 /nfs/dbraw/zinc/19/13/19/181191319.db2.gz MTXHENJGACETHE-UHFFFAOYSA-N 0 0 316.369 0.365 40 30 DCEBRN O=C(COc1ccc(/C=N/n2cnnc2)cc1)N1CCOCC1 ZINC000409009962 239274355 /nfs/dbraw/zinc/27/43/55/239274355.db2.gz IWNWUFJPDOFPHF-GIJQJNRQSA-N 0 0 315.333 0.398 40 30 DCEBRN C=CCN1C(=O)CO[C@H]2CN(C(=O)c3cccc(C)n3)C[C@H]21 ZINC000096246318 193598046 /nfs/dbraw/zinc/59/80/46/193598046.db2.gz IJCDQPNOMRMYCL-KGLIPLIRSA-N 0 0 301.346 0.628 40 30 DCEBRN C=CCn1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2)n1 ZINC000010149026 415145448 /nfs/dbraw/zinc/14/54/48/415145448.db2.gz ZVQAXKDSFIRNKJ-UHFFFAOYSA-N 0 0 304.266 0.785 40 30 DCEBRN Cc1csc(C(=NOC(=O)c2ccc([N+](=O)[O-])o2)C(N)=O)n1 ZINC000254711471 416334730 /nfs/dbraw/zinc/33/47/30/416334730.db2.gz YZHWSNLOVFEQCS-UHFFFAOYSA-N 0 0 324.274 0.999 40 30 DCEBRN C=CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000096065029 277877005 /nfs/dbraw/zinc/87/70/05/277877005.db2.gz NKNCDIQWMMHKMT-UONOGXRCSA-N 0 0 318.439 0.867 40 30 DCEBRN CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000085479681 1172005993 /nfs/dbraw/zinc/00/59/93/1172005993.db2.gz CGVLVOOFCGWBCS-RKQHYHRCSA-N 0 0 308.440 0.880 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CN[C@@H]1CCS(=O)(=O)C1 ZINC001547208772 1012575781 /nfs/dbraw/zinc/57/57/81/1012575781.db2.gz FTWPXQHZWFGZMF-MDXIRLPMSA-N 0 0 307.327 0.449 40 30 DCEBRN CCOC(=O)COc1cc(/C=N/NC(N)=S)ccc1OC ZINC000006954877 395683172 /nfs/dbraw/zinc/68/31/72/395683172.db2.gz NBIWISKHXXRPJB-VIZOYTHASA-N 0 0 311.363 0.804 40 30 DCEBRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C ZINC000096182534 395747401 /nfs/dbraw/zinc/74/74/01/395747401.db2.gz CZZYJEHMDHYXGZ-KFWWJZLASA-N 0 0 312.373 0.449 40 30 DCEBRN O=C1O[C@H](CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254518542 416334759 /nfs/dbraw/zinc/33/47/59/416334759.db2.gz YVQVOQKFMFRVGR-LLVKDONJSA-N 0 0 324.293 0.675 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 ZINC000408974810 289218586 /nfs/dbraw/zinc/21/85/86/289218586.db2.gz HBMKHTGEJGESHN-PYTWLRIVSA-N 0 0 310.309 0.754 40 30 DCEBRN CCc1nnc(N=NCc2cc(OC)c(O)c(OC)c2)n1N ZINC000006451329 522756065 /nfs/dbraw/zinc/75/60/65/522756065.db2.gz CYSDNLQRRSISGY-VIZOYTHASA-N 0 0 306.326 0.723 40 30 DCEBRN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 ZINC000408602151 526672318 /nfs/dbraw/zinc/67/23/18/526672318.db2.gz HYXLNFPNWJYYPQ-UHFFFAOYSA-N 0 0 324.402 0.932 40 30 DCEBRN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1 ZINC000005892514 545640960 /nfs/dbraw/zinc/64/09/60/545640960.db2.gz NIYVXGKMCFCMBB-SDNWHVSQSA-N 0 0 306.347 0.726 40 30 DCEBRN COc1ccc(CN=Nc2nnc(C)n2N)cc1OC(C)=O ZINC000004595448 181128921 /nfs/dbraw/zinc/12/89/21/181128921.db2.gz FRQYGZGFTQKREU-VIZOYTHASA-N 0 0 304.310 0.680 40 30 DCEBRN CSc1ncc(C#N)c(C(=C(N)N)C(=O)N2CCCC2)n1 ZINC000224841149 201680008 /nfs/dbraw/zinc/68/00/08/201680008.db2.gz GAXQEMMISQGKQO-UHFFFAOYSA-N 0 0 304.379 0.279 40 30 DCEBRN COC(=O)C(N=Nc1nnc(C)n1N)[C@@H](C#N)c1ccccc1 ZINC000017197153 182079372 /nfs/dbraw/zinc/07/93/72/182079372.db2.gz HJKFDIZUKKRJIA-MSXRGENMSA-N 0 0 313.321 0.549 40 30 DCEBRN C=CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O ZINC000017261291 182081109 /nfs/dbraw/zinc/08/11/09/182081109.db2.gz HGLPMBDVMXOGKQ-KHPPLWFESA-N 0 0 322.317 0.163 40 30 DCEBRN N#CCCOCCOCCOCCOCCOCCC#N ZINC000039648363 183021656 /nfs/dbraw/zinc/02/16/56/183021656.db2.gz JTKLWARHCXXPJD-UHFFFAOYSA-N 0 0 300.355 0.897 40 30 DCEBRN C=CCO[C@@H]1CCN(C(=O)CNC(C)=O)[C@H]1Cc1ccncc1 ZINC000096069888 395742607 /nfs/dbraw/zinc/74/26/07/395742607.db2.gz NDMNFBHKMFEOOV-JKSUJKDBSA-N 0 0 317.389 0.932 40 30 DCEBRN C=CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 ZINC000225954610 395864562 /nfs/dbraw/zinc/86/45/62/395864562.db2.gz JLLOFSIXCZXBCZ-CYBMUJFWSA-N 0 0 312.391 0.978 40 30 DCEBRN C=CCN1Cc2nnn(CC)c2[C@H](COCC(=O)N(C)C)C1 ZINC000096045555 415578079 /nfs/dbraw/zinc/57/80/79/415578079.db2.gz ZZVPBVABXLHWMS-LBPRGKRZSA-N 0 0 307.398 0.488 40 30 DCEBRN CC[C@]1(C)NC(=O)N(N=Cc2c(CO)cnc(C)c2O)C1=O ZINC000003528289 181030613 /nfs/dbraw/zinc/03/06/13/181030613.db2.gz HMKFDSOFSIIRDE-FCDDLGMRSA-N 0 0 306.322 0.642 40 30 DCEBRN CCN(CC)c1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-] ZINC000005311852 181228389 /nfs/dbraw/zinc/22/83/89/181228389.db2.gz DQINCBBONOCVSS-RIYZIHGNSA-N 0 0 304.314 0.892 40 30 DCEBRN C=C1[C@H](O)C[C@@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)COC(C)=O)[C@H]12 ZINC000253387698 256615370 /nfs/dbraw/zinc/61/53/70/256615370.db2.gz XIVYFPUTCCJWCJ-MMCSFCSJSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN N#CC(=NNc1ccc(S(=O)(=O)N2CCCC2)cc1)C(N)=O ZINC000101450174 395764515 /nfs/dbraw/zinc/76/45/15/395764515.db2.gz MZVWWXDREQBHSQ-SFQUDFHCSA-N 0 0 321.362 0.248 40 30 DCEBRN CN1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101318887 415593769 /nfs/dbraw/zinc/59/37/69/415593769.db2.gz PSHXIKNIBICDLQ-GHMKZFAXSA-N 0 0 324.427 0.956 40 30 DCEBRN CCOc1cc(CN=Nc2nnc(C)n2N)cc(Cl)c1O ZINC000408975313 417165668 /nfs/dbraw/zinc/16/56/68/417165668.db2.gz MBOGBMKXIQTXQM-UUASQNMZSA-N 0 0 310.745 1.504 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 ZINC000408974811 289218429 /nfs/dbraw/zinc/21/84/29/289218429.db2.gz HBMKHTGEJGESHN-RMHZUWNSSA-N 0 0 310.309 0.754 40 30 DCEBRN CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@H]1O ZINC001772591182 1157709705 /nfs/dbraw/zinc/70/97/05/1157709705.db2.gz KPKVAUACKDHOFR-PJJLCDDESA-N 0 0 312.362 0.192 40 30 DCEBRN Cc1c(C#N)c(=O)n(CCO)c([O-])c1C[N@H+]1CCC[C@@H](C)C1 ZINC000004559474 181124515 /nfs/dbraw/zinc/12/45/15/181124515.db2.gz ILHJYAGLGNWFIG-LLVKDONJSA-N 0 0 305.378 0.958 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1ccncc1)C2 ZINC000096229580 193593090 /nfs/dbraw/zinc/59/30/90/193593090.db2.gz HUNLEAUCWYHLID-KRWDZBQOSA-N 0 0 314.389 0.626 40 30 DCEBRN C#CCNC(=O)C1CCN(c2c3c(nc4ncnn42)CCC3)CC1 ZINC000035314567 182770070 /nfs/dbraw/zinc/77/00/70/182770070.db2.gz PZEWXDCLWXYDJO-UHFFFAOYSA-N 0 0 324.388 0.579 40 30 DCEBRN C=CC[NH2+][C@@H](CC(=O)Nc1ccc(N)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000065090351 184310204 /nfs/dbraw/zinc/31/02/04/184310204.db2.gz JXKDJPIDNOXBFV-JTQLQIEISA-N 0 0 308.294 0.734 40 30 DCEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1 ZINC000256048923 396033581 /nfs/dbraw/zinc/03/35/81/396033581.db2.gz XBJPOXGZRJDTML-UHFFFAOYSA-N 0 0 312.377 0.562 40 30 DCEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1ccn(C)n1 ZINC000585108514 396639945 /nfs/dbraw/zinc/63/99/45/396639945.db2.gz ZMKWYHNEEXNKKW-ZIAGYGMSSA-N 0 0 302.378 0.741 40 30 DCEBRN C=CCOC(=O)CC(O)(CC(=O)OCC=C)C(=O)OCC=C ZINC000004803887 415129834 /nfs/dbraw/zinc/12/98/34/415129834.db2.gz PLCFYBDYBCOLSP-UHFFFAOYSA-N 0 0 312.318 0.685 40 30 DCEBRN CC(=O)[C@H]1C[C@]2(C)[C@@]3(CO3)[C@H]1O[C@H]1CC(C)C(=O)C(=O)[C@]12CO ZINC000095864762 415565016 /nfs/dbraw/zinc/56/50/16/415565016.db2.gz FDFUQQXMFSXXNZ-ICXNATFRSA-N 0 0 322.357 0.007 40 30 DCEBRN COc1cc(CN=Nc2nnc(C)n2N)ccc1OC(C)C ZINC000408974004 417167260 /nfs/dbraw/zinc/16/72/60/417167260.db2.gz UGZLRZFCRPXRLE-PXNMLYILSA-N 0 0 304.354 1.542 40 30 DCEBRN CC1=C/C(=N\NC(N)=S)c2ccccc2/C1=N/NC(N)=S ZINC000104356080 275906986 /nfs/dbraw/zinc/90/69/86/275906986.db2.gz WCLAHFZGBBDJEC-OTYYAQKOSA-N 0 0 318.431 0.721 40 30 DCEBRN CC1(C)O[C@H]([C@@H]2COC(C)(C)O2)[C@H]([C@H]2O[C@@H](O)C=CC2=O)O1 ZINC000005492409 281419500 /nfs/dbraw/zinc/41/95/00/281419500.db2.gz QCBNPKMBZQMLDX-OFTGVCEQSA-N 0 0 314.334 0.501 40 30 DCEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(N)=S)CC1 ZINC000409007634 529777583 /nfs/dbraw/zinc/77/75/83/529777583.db2.gz PYLVXIPXKGOHKT-DHDCSXOGSA-N 0 0 322.394 0.514 40 30 DCEBRN COc1ccc(NC(=O)C=C(C)N=NC(N)N)c([N+](=O)[O-])c1 ZINC000005503086 181250805 /nfs/dbraw/zinc/25/08/05/181250805.db2.gz JEPVFSULDWLVIM-APSNUPSMSA-N 0 0 308.298 0.581 40 30 DCEBRN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1 ZINC000006694307 181371135 /nfs/dbraw/zinc/37/11/35/181371135.db2.gz KRNUPMVBWKKIQJ-LZYBPNLTSA-N 0 0 312.333 0.715 40 30 DCEBRN CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1 ZINC000019798486 182150828 /nfs/dbraw/zinc/15/08/28/182150828.db2.gz QEEVEESGESRIHZ-AWEZNQCLSA-N 0 0 304.346 0.553 40 30 DCEBRN C=CCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@@]12O ZINC000013739128 395688920 /nfs/dbraw/zinc/68/89/20/395688920.db2.gz LNEZRLXAIAJLMI-HOTGVXAUSA-N 0 0 301.298 0.366 40 30 DCEBRN CC(=O)Nc1ccc(/C=N\c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000104077359 278190046 /nfs/dbraw/zinc/19/00/46/278190046.db2.gz HBWKUXTUNSUEQO-IUXPMGMMSA-N 0 0 315.333 0.375 40 30 DCEBRN CN1CCN(CC#N)[C@@]2(CCN(C(=O)c3ccco3)C2)C1=O ZINC000096229597 290038694 /nfs/dbraw/zinc/03/86/94/290038694.db2.gz JBPZTOSDIBQYLN-OAHLLOKOSA-N 0 0 302.334 0.162 40 30 DCEBRN NC(=S)N/N=C1\NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 ZINC000016958332 295199695 /nfs/dbraw/zinc/19/96/95/295199695.db2.gz JDTOAGDXWYIGER-WTKPLQERSA-N 0 0 322.371 0.723 40 30 DCEBRN N=C(NN=Cc1ccccn1)NS(=O)(=O)c1ccc(N)cc1 ZINC000255189526 568417072 /nfs/dbraw/zinc/41/70/72/568417072.db2.gz QKAFNYBENDWLOJ-RQZCQDPDSA-N 0 0 318.362 0.501 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CN[C@@H]1CCS(=O)(=O)C1 ZINC001547200787 1012574574 /nfs/dbraw/zinc/57/45/74/1012574574.db2.gz FTWPXQHZWFGZMF-MXFUOJGSSA-N 0 0 307.327 0.449 40 30 DCEBRN COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)OC)C(C#N)(C#N)C2(C#N)C#N ZINC000004742497 395682583 /nfs/dbraw/zinc/68/25/83/395682583.db2.gz OOCNTVWILUSYSK-BKUVIOGVSA-N 0 0 324.296 0.448 40 30 DCEBRN O=C1c2ccccc2[C@@]2([N+](=O)[O-])CN(CCO)C[C@]1([N+](=O)[O-])C2 ZINC000033821810 395717704 /nfs/dbraw/zinc/71/77/04/395717704.db2.gz MCDCJCYYRVTPND-UONOGXRCSA-N 0 0 321.289 0.068 40 30 DCEBRN COC1(OC)N=C(N)[C@@]2(C#N)C(=NN(C)C)C[C@@H](C)[C@@]12C#N ZINC000020791523 292127626 /nfs/dbraw/zinc/12/76/26/292127626.db2.gz BUIQTGWZFUSRJP-CJFPAUSMSA-N 0 0 304.354 0.281 40 30 DCEBRN CN(C)c1ccc(C=NNC(=N)c2nonc2N)cc1[N+](=O)[O-] ZINC000008424544 415144810 /nfs/dbraw/zinc/14/48/10/415144810.db2.gz NFQVTPKTRPIAOX-GIDUJCDVSA-N 0 0 318.297 0.365 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@]21N1CCOCC1 ZINC000100342321 415592303 /nfs/dbraw/zinc/59/23/03/415592303.db2.gz RVDDMZVJRQNLED-XMSIQLNJSA-N 0 0 323.393 0.915 40 30 DCEBRN C=C1[C@@H](O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)COC(C)=O)[C@H]12 ZINC000253387700 416334715 /nfs/dbraw/zinc/33/47/15/416334715.db2.gz XIVYFPUTCCJWCJ-UZVBGSJOSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN CCOC(=O)[C@@H]1SC(NN=C(C)C)=N[C@H]1C(=O)OCC ZINC000255188233 416334755 /nfs/dbraw/zinc/33/47/55/416334755.db2.gz JBHPPLSBRAHOPJ-RKDXNWHRSA-N 0 0 301.368 0.938 40 30 DCEBRN CN1C(C#N)=N[C@H]2[C@H]1C(=O)N(Cc1ccccc1F)C(=O)N2C ZINC000221120260 277022309 /nfs/dbraw/zinc/02/23/09/277022309.db2.gz MZZBHVBEJUXWGC-QWHCGFSZSA-N 0 0 315.308 0.782 40 30 DCEBRN CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccco1)CC2 ZINC000096230117 395750314 /nfs/dbraw/zinc/75/03/14/395750314.db2.gz GWHHENALRYWOKX-UHFFFAOYSA-N 0 0 316.361 0.552 40 30 DCEBRN C=CCN1CCOC[C@@]2(CN(c3ncc(F)cn3)CCO2)C1 ZINC000096229409 395750564 /nfs/dbraw/zinc/75/05/64/395750564.db2.gz FAEGXIDNFHJGHE-HNNXBMFYSA-N 0 0 308.357 0.709 40 30 DCEBRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000005714292 181275367 /nfs/dbraw/zinc/27/53/67/181275367.db2.gz HFWSERJXEFXYQE-ZBAZYQATSA-N 0 0 313.269 0.867 40 30 DCEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cnn(C)c1 ZINC000096068717 193519174 /nfs/dbraw/zinc/51/91/74/193519174.db2.gz JVYNXKGCCYNILG-AWEZNQCLSA-N 0 0 302.382 0.851 40 30 DCEBRN Cn1c(N=NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000255672 395680088 /nfs/dbraw/zinc/68/00/88/395680088.db2.gz BGJMKMOBRIYVJJ-UHFFFAOYSA-N 0 0 304.354 0.703 40 30 DCEBRN CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1N ZINC000003132150 395682340 /nfs/dbraw/zinc/68/23/40/395682340.db2.gz KVNXSGYXDOZXNE-UHFFFAOYSA-N 0 0 314.301 0.872 40 30 DCEBRN CN1CCN(CC#N)[C@]2(CCN(C(=O)c3ccco3)C2)C1=O ZINC000096229596 395750296 /nfs/dbraw/zinc/75/02/96/395750296.db2.gz JBPZTOSDIBQYLN-HNNXBMFYSA-N 0 0 302.334 0.162 40 30 DCEBRN C=CCSC1=NC(=O)C2=c3ccccc3=NC(C)(C)N2N1 ZINC000588227060 396682125 /nfs/dbraw/zinc/68/21/25/396682125.db2.gz LEGOMEDLZFAZTE-UHFFFAOYSA-N 0 0 300.387 0.786 40 30 DCEBRN C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F ZINC000225402400 416327789 /nfs/dbraw/zinc/32/77/89/416327789.db2.gz ZFCDVCGVAXFNMW-LSDHHAIUSA-N 0 0 317.364 0.827 40 30 biogenic,in-vitro DCEBRN CC(=O)N[C@H]1/C(=N\O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000100053057 278176177 /nfs/dbraw/zinc/17/61/77/278176177.db2.gz PIYCZWMJRKZNLW-PZGYXPEMSA-N 0 0 322.317 0.153 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@H](CC)CO ZINC000408709599 526661418 /nfs/dbraw/zinc/66/14/18/526661418.db2.gz UVPFMWWKPWSVFR-LLVKDONJSA-N 0 0 319.361 0.428 40 30 DCEBRN CCCCCCCCNC(=O)C(=O)NCCN1CCOCC1 ZINC000408706994 528129025 /nfs/dbraw/zinc/12/90/25/528129025.db2.gz HJOBOGXWSPNHJS-UHFFFAOYSA-N 0 0 313.442 0.912 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CN[C@H]1CCS(=O)(=O)C1 ZINC001547200786 1012575371 /nfs/dbraw/zinc/57/53/71/1012575371.db2.gz FTWPXQHZWFGZMF-FKVCUQLRSA-N 0 0 307.327 0.449 40 30 DCEBRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@H]1[C@H]2OC(=O)[C@@]1(O)COC(C)=O ZINC000005496452 181249940 /nfs/dbraw/zinc/24/99/40/181249940.db2.gz XIVYFPUTCCJWCJ-PTCFPADLSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN CC(=O)/N=C1/NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1 ZINC000015229383 181992513 /nfs/dbraw/zinc/99/25/13/181992513.db2.gz ZCCQJGKPJOYIMH-WDZFZDKYSA-N 0 0 319.342 0.657 40 30 DCEBRN C=CCn1c2c(nc1N1CCCC[C@H]1C)n(C)c(=O)[nH]c2=O ZINC000023989677 182370809 /nfs/dbraw/zinc/37/08/09/182370809.db2.gz QSNZWGFVZFVYNQ-SNVBAGLBSA-N 0 0 303.366 0.988 40 30 DCEBRN COc1cc(CN=Nc2nncn2N)cc([N+](=O)[O-])c1OC ZINC000016195303 395690186 /nfs/dbraw/zinc/69/01/86/395690186.db2.gz RKUOQXONXNMUCH-UHFFFAOYSA-N 0 0 307.270 0.363 40 30 DCEBRN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)COCC1CC1 ZINC000268365474 415199932 /nfs/dbraw/zinc/19/99/32/415199932.db2.gz LDUDUMCSWUESOW-LBPRGKRZSA-N 0 0 315.377 0.812 40 30 DCEBRN CS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 ZINC000107785952 415673340 /nfs/dbraw/zinc/67/33/40/415673340.db2.gz XFPNPFDIXCGOAF-TZMCWYRMSA-N 0 0 322.390 0.558 40 30 DCEBRN C=C1[C@H](O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)COC(C)=O)[C@H]12 ZINC000253387701 416334780 /nfs/dbraw/zinc/33/47/80/416334780.db2.gz XIVYFPUTCCJWCJ-YQCBVSTRSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2nc(C)cc2C)[C@H]1O ZINC000952845002 768909968 /nfs/dbraw/zinc/90/99/68/768909968.db2.gz YFLIUHNNBLAHIU-XGFWRYKXSA-N 0 0 322.365 0.011 40 30 biogenic,in-vitro DCEBRN COc1cc(C=NN2C(=S)N=NC2C)ccc1OCC(N)=O ZINC000008227638 395684233 /nfs/dbraw/zinc/68/42/33/395684233.db2.gz OIHXZEFXMXUIJW-GIDUJCDVSA-N 0 0 321.362 0.630 40 30 DCEBRN CC(=O)NC1=C(OS(=O)(=O)c2ccc(C)cc2)CN(C)C1=O ZINC000001708695 395681189 /nfs/dbraw/zinc/68/11/89/395681189.db2.gz DQQGEOTYVFSRGQ-UHFFFAOYSA-N 0 0 324.358 0.520 40 30 in-vitro DCEBRN N#Cc1ccccc1OCC(=O)NCCCN1CCOCC1 ZINC000032501787 395711086 /nfs/dbraw/zinc/71/10/86/395711086.db2.gz ZKWLEYJACPPICP-UHFFFAOYSA-N 0 0 303.362 0.776 40 30 DCEBRN C#CCN1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1 ZINC000033488826 395716958 /nfs/dbraw/zinc/71/69/58/395716958.db2.gz OGHLKBYOYCGJPR-LGMDPLHJSA-N 0 0 301.419 0.931 40 30 DCEBRN N#CC1(C(=O)N2C[C@H]3CN(Cc4ccncc4)C(=O)[C@H]3C2)CC1 ZINC000096245255 395751523 /nfs/dbraw/zinc/75/15/23/395751523.db2.gz TVNQOMSCPGCJRR-KGLIPLIRSA-N 0 0 310.357 0.802 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000105140041 395779937 /nfs/dbraw/zinc/77/99/37/395779937.db2.gz FDWGAHNJQCATRA-RMHZUWNSSA-N 0 0 310.309 0.754 40 30 DCEBRN CCOCC(=O)N1CC[C@@]2(C1)C(=O)N(C(C)C)CCN2CC#N ZINC000096076989 286023458 /nfs/dbraw/zinc/02/34/58/286023458.db2.gz JVFHNEGITAKCBL-MRXNPFEDSA-N 0 0 322.409 0.070 40 30 DCEBRN CNC(=S)N/N=C(/C=N\NC(=S)NC)c1ccc(C)cc1 ZINC000104155448 415623624 /nfs/dbraw/zinc/62/36/24/415623624.db2.gz HSXJZOMZBICYGC-KWBJROSRSA-N 0 0 322.463 0.873 40 30 DCEBRN CCN1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@]1(C#N)CO ZINC000306145469 416104555 /nfs/dbraw/zinc/10/45/55/416104555.db2.gz GBUNLZFCAPFSTJ-HNNXBMFYSA-N 0 0 323.418 0.576 40 30 DCEBRN CC1=C/C(=N\NC(N)=S)c2ccccc2/C1=N\NC(N)=S ZINC000104356069 275906910 /nfs/dbraw/zinc/90/69/10/275906910.db2.gz WCLAHFZGBBDJEC-VUTUTYQISA-N 0 0 318.431 0.721 40 30 DCEBRN Cn1c2nc(N)c(C#N)c([C@@H]3CC=CCC3)c2c(=O)n(C)c1=O ZINC000020636244 282608306 /nfs/dbraw/zinc/60/83/06/282608306.db2.gz DWAMOCBPUJYONG-SECBINFHSA-N 0 0 311.345 0.910 40 30 DCEBRN O=C(NO)c1nc(N2CCOCC2)ncc1Br ZINC000217597294 257131629 /nfs/dbraw/zinc/13/16/29/257131629.db2.gz HHOVNWHGBIJOJH-UHFFFAOYSA-N 0 0 303.116 0.195 40 30 DCEBRN N#CC1(C(=O)N2CCCn3cnc(Cn4cnnc4)c3C2)CC1 ZINC000096084685 395743791 /nfs/dbraw/zinc/74/37/91/395743791.db2.gz XZGGYTLLZZKXRZ-UHFFFAOYSA-N 0 0 311.349 0.559 40 30 DCEBRN N#Cc1ccc(C(=O)N[C@@H]2[C@@H](c3cccnc3)C[C@@H](O)[C@H]2O)cc1 ZINC000077261746 396216178 /nfs/dbraw/zinc/21/61/78/396216178.db2.gz SZHLXVAXEREZIJ-QBPKDAKJSA-N 0 0 323.352 0.961 40 30 biogenic,in-vitro DCEBRN CCOC(=O)[C@@H]1C(=O)C(=O)NC1N=Nc1ccccc1[N+](=O)[O-] ZINC000100998768 415593391 /nfs/dbraw/zinc/59/33/91/415593391.db2.gz CFABOFGVPYOKQB-SECBINFHSA-N 0 0 320.261 0.198 40 30 DCEBRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc2c(c1)OCO2 ZINC000055242921 303165614 /nfs/dbraw/zinc/16/56/14/303165614.db2.gz BKXNOGJDCAAKDM-NWANDNLSSA-N 0 0 324.296 0.604 40 30 DCEBRN C=CCNS(=O)(=O)c1ccc(NC(=O)Cn2cncn2)cc1 ZINC000028313647 518957777 /nfs/dbraw/zinc/95/77/77/518957777.db2.gz LDASLMDLMPNOLB-UHFFFAOYSA-N 0 0 321.362 0.381 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2cccnc2)C1C(C)=O ZINC000006416834 181340118 /nfs/dbraw/zinc/34/01/18/181340118.db2.gz OHWVVJUGUFFNFD-NSHDSACASA-N 0 0 300.278 0.099 40 30 DCEBRN COc1cc(C=NNc2nc3c(nc[nH]c3=O)[nH]2)ccc1O ZINC000006693991 181370675 /nfs/dbraw/zinc/37/06/75/181370675.db2.gz JTUNIYDQZQSRSO-FZSIALSZSA-N 0 0 300.278 0.806 40 30 DCEBRN CNC(=S)N/N=C/C(=N/NC(=S)NC)c1ccccc1 ZINC000016931093 182065210 /nfs/dbraw/zinc/06/52/10/182065210.db2.gz UACHDAVEYRZWQF-BAEUGAPFSA-N 0 0 308.436 0.564 40 30 DCEBRN N#Cc1ccccc1NC(=O)C[C@H](C(=O)[O-])N1CC[NH2+]CC1 ZINC000022592976 182327466 /nfs/dbraw/zinc/32/74/66/182327466.db2.gz KTMFXZWKWHNSNH-CYBMUJFWSA-N 0 0 302.334 0.245 40 30 DCEBRN COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@@H]2[C@@H](O)C=C1 ZINC000014719062 395689556 /nfs/dbraw/zinc/68/95/56/395689556.db2.gz JCHWTVUGTSYUOL-BJOHPYRUSA-N 0 0 318.281 0.229 40 30 biogenic,in-vitro DCEBRN Cc1c(C)[n+]([O-])c2cc(/C=N/N3CCOC3=O)ccc2[n+]1[O-] ZINC000002025061 395681315 /nfs/dbraw/zinc/68/13/15/395681315.db2.gz KVBFWBDOBPFGKR-OVCLIPMQSA-N 0 0 302.290 0.510 40 30 DCEBRN O=[N+]([O-])c1cccc(S(=O)(=O)O[C@@H]2C=CS(=O)(=O)C2)c1 ZINC000003156158 395682338 /nfs/dbraw/zinc/68/23/38/395682338.db2.gz OQENEPSIJMZCGG-SECBINFHSA-N 0 0 319.316 0.611 40 30 DCEBRN C=CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000096065028 415575129 /nfs/dbraw/zinc/57/51/29/415575129.db2.gz NKNCDIQWMMHKMT-ZIAGYGMSSA-N 0 0 318.439 0.867 40 30 DCEBRN C=CCN1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101224885 415592714 /nfs/dbraw/zinc/59/27/14/415592714.db2.gz HEYXOPJKLHECAU-CMPZMUMBSA-N 0 0 300.405 0.679 40 30 DCEBRN NC(=O)COc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409212129 534336174 /nfs/dbraw/zinc/33/61/74/534336174.db2.gz PHBOAYYGXSTVQJ-LHHJGKSTSA-N 0 0 309.372 0.745 40 30 DCEBRN CCOc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OCC ZINC000035363032 520646077 /nfs/dbraw/zinc/64/60/77/520646077.db2.gz JCNBYXNAHLHIQM-AUWJEWJLSA-N 0 0 321.297 0.843 40 30 DCEBRN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1 ZINC000017196116 545643461 /nfs/dbraw/zinc/64/34/61/545643461.db2.gz NIYVXGKMCFCMBB-KAMYIIQDSA-N 0 0 306.347 0.726 40 30 DCEBRN CN(C)S(=O)(=O)CCNC=C1C(=O)Oc2ccccc2C1=O ZINC001547201132 1012576729 /nfs/dbraw/zinc/57/67/29/1012576729.db2.gz WZWXLAHTBBIMSV-PKNBQFBNSA-N 0 0 324.358 0.153 40 30 DCEBRN CN1CCO[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@H]21 ZINC000096248679 193599538 /nfs/dbraw/zinc/59/95/38/193599538.db2.gz PQGBIUBGMJSQGV-KGLIPLIRSA-N 0 0 307.375 0.262 40 30 DCEBRN COc1ccc(S(=O)(=O)N=C2NCN(C3CC3)CN2)cc1 ZINC000040387094 183059895 /nfs/dbraw/zinc/05/98/95/183059895.db2.gz JCDCJGIQNRCSKO-UHFFFAOYSA-N 0 0 310.379 0.312 40 30 DCEBRN CS(=O)(=O)O[C@@H]1CSC[C@@H]1NC(=O)c1ccccc1 ZINC000002119307 395681281 /nfs/dbraw/zinc/68/12/81/395681281.db2.gz XKAIZQVEFDBPBX-WDEREUQCSA-N 0 0 301.389 0.877 40 30 DCEBRN O=C(NCc1cn2ccccc2n1)N[C@@H]1CCCS(=O)(=O)C1 ZINC000329773495 416191253 /nfs/dbraw/zinc/19/12/53/416191253.db2.gz IAUOGDHXYIEVLM-LLVKDONJSA-N 0 0 322.390 0.915 40 30 DCEBRN CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccoc1)CC2 ZINC000096050089 290038741 /nfs/dbraw/zinc/03/87/41/290038741.db2.gz ZLKDNVVVPPCWEW-UHFFFAOYSA-N 0 0 316.361 0.552 40 30 DCEBRN O=C1c2ccccc2[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2 ZINC000022145329 304723131 /nfs/dbraw/zinc/72/31/31/304723131.db2.gz MCDCJCYYRVTPND-KGLIPLIRSA-N 0 0 321.289 0.068 40 30 DCEBRN C=CCNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000022509219 518934461 /nfs/dbraw/zinc/93/44/61/518934461.db2.gz HZNBKGCHQODGLL-UHFFFAOYSA-N 0 0 324.402 0.764 40 30 DCEBRN CC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731957 526396366 /nfs/dbraw/zinc/39/63/66/526396366.db2.gz RDZCHXDLFMVALZ-JTQLQIEISA-N 0 0 309.238 0.832 40 30 DCEBRN CCc1nnc([N-][NH+]=Cc2ccc(N3CCOCC3)cc2)n1N ZINC000015228192 545642153 /nfs/dbraw/zinc/64/21/53/545642153.db2.gz SFZFRASXFWVXQD-GZTJUZNOSA-N 0 0 315.381 0.837 40 30 DCEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccnc1)OC ZINC000000813476 180834551 /nfs/dbraw/zinc/83/45/51/180834551.db2.gz QWHLYFANVXLGGC-ZDUSSCGKSA-N 0 0 306.318 0.985 40 30 DCEBRN C=C(C)[C@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000095617974 257215571 /nfs/dbraw/zinc/21/55/71/257215571.db2.gz IPOIBBMZOXJYFV-VLUPQUSQSA-N 0 0 314.378 0.104 40 30 endogenous,in-man DCEBRN CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H](O)C=CC2=O)O1 ZINC000005492411 415133995 /nfs/dbraw/zinc/13/39/95/415133995.db2.gz QCBNPKMBZQMLDX-PPCPHDFISA-N 0 0 314.334 0.501 40 30 DCEBRN CS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cccc(C#N)n3)CO2)C1 ZINC000107785956 415671631 /nfs/dbraw/zinc/67/16/31/415671631.db2.gz XFPNPFDIXCGOAF-OCCSQVGLSA-N 0 0 322.390 0.558 40 30 DCEBRN C=CS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097950115 332203331 /nfs/dbraw/zinc/20/33/31/332203331.db2.gz RNEGCBKQENAPPA-UHFFFAOYSA-N 0 0 309.299 0.825 40 30 DCEBRN C#CCC(C)(C)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1 ZINC000028295211 518246731 /nfs/dbraw/zinc/24/67/31/518246731.db2.gz WJWOTRSGLRPQGJ-AWEZNQCLSA-N 0 0 312.410 0.940 40 30 DCEBRN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCCOC)c1 ZINC000408600691 526672565 /nfs/dbraw/zinc/67/25/65/526672565.db2.gz CBRPCXVXWZILJQ-UHFFFAOYSA-N 0 0 312.391 0.836 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2cccc(O)c2)C1C(C)=O ZINC000006363232 290918139 /nfs/dbraw/zinc/91/81/39/290918139.db2.gz KBUWGXNRKMPXKB-LBPRGKRZSA-N 0 0 315.289 0.410 40 30 DCEBRN Cc1c(C#N)c(=O)n(CCO)c([O-])c1C[N@H+]1CCC[C@H](C)C1 ZINC000004559473 181124722 /nfs/dbraw/zinc/12/47/22/181124722.db2.gz ILHJYAGLGNWFIG-NSHDSACASA-N 0 0 305.378 0.958 40 30 DCEBRN N#CC(C#N)=c1c2nsnc2c(=C(C#N)C#N)c2nsnc21 ZINC000001616942 283042019 /nfs/dbraw/zinc/04/20/19/283042019.db2.gz WWJXWOZMFLRPQR-UHFFFAOYSA-N 0 0 320.322 0.092 40 30 DCEBRN CCOc1cc(C#N)cc(N)c1OCC(=O)N1CCOCC1 ZINC000223703944 201652644 /nfs/dbraw/zinc/65/26/44/201652644.db2.gz IOPWLGCFYQEXKA-UHFFFAOYSA-N 0 0 305.334 0.777 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cccn1C)C2 ZINC000096229583 193592615 /nfs/dbraw/zinc/59/26/15/193592615.db2.gz IPEUQWMCMIHAHX-KRWDZBQOSA-N 0 0 316.405 0.570 40 30 DCEBRN C=C1C[C@@H](C(=O)OCC)C[C@]1(C(=O)OCC)S(C)(=O)=O ZINC000096532336 193676791 /nfs/dbraw/zinc/67/67/91/193676791.db2.gz SJHKGPMYFUSJQL-MFKMUULPSA-N 0 0 304.364 0.862 40 30 DCEBRN C=CCNC(=S)N/C=C(\C(=O)OCC)C(=O)C(=O)OCC ZINC000016958383 182066546 /nfs/dbraw/zinc/06/65/46/182066546.db2.gz NXFGYTWMVWNRFC-HJWRWDBZSA-N 0 0 314.363 0.216 40 30 DCEBRN CNC(=S)N/N=C(/C)CSC/C(C)=N\NC(=S)NC ZINC000017020335 182068355 /nfs/dbraw/zinc/06/83/55/182068355.db2.gz YMLCXAXRUNYZIT-PVRNWPCDSA-N 0 0 320.513 0.659 40 30 DCEBRN N#Cc1ccccc1NC(=O)C[C@@H](C(=O)[O-])N1CC[NH2+]CC1 ZINC000022592971 182327269 /nfs/dbraw/zinc/32/72/69/182327269.db2.gz KTMFXZWKWHNSNH-ZDUSSCGKSA-N 0 0 302.334 0.245 40 30 DCEBRN C=CCn1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O ZINC000005541447 257231116 /nfs/dbraw/zinc/23/11/16/257231116.db2.gz HGLPMBDVMXOGKQ-ZHACJKMWSA-N 0 0 322.317 0.163 40 30 DCEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1nc(C)no1 ZINC000585108517 396640052 /nfs/dbraw/zinc/64/00/52/396640052.db2.gz ZTXBGAJTXGFRQA-VXGBXAGGSA-N 0 0 304.350 0.698 40 30 DCEBRN C=CCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O ZINC000013763985 415150793 /nfs/dbraw/zinc/15/07/93/415150793.db2.gz LNEZRLXAIAJLMI-JKSUJKDBSA-N 0 0 301.298 0.366 40 30 DCEBRN CC(=O)NC1=CC(=O)[C@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@@H]2C1=O ZINC000103217369 277023740 /nfs/dbraw/zinc/02/37/40/277023740.db2.gz RLZYDTPAYBFXDE-CWSCBRNRSA-N 0 0 323.370 0.503 40 30 DCEBRN C=CCNC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022586494 518890828 /nfs/dbraw/zinc/89/08/28/518890828.db2.gz NFAFGEOEIHLLRN-UHFFFAOYSA-N 0 0 317.389 0.835 40 30 DCEBRN C=CCNC(=O)CSc1nnc(-c2cc(C)n(C)n2)n1C ZINC000002793224 518898268 /nfs/dbraw/zinc/89/82/68/518898268.db2.gz QUFDQAUSKPKNRY-UHFFFAOYSA-N 0 0 306.395 0.918 40 30 DCEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1 ZINC000005006620 181188830 /nfs/dbraw/zinc/18/88/30/181188830.db2.gz NJPUUYTXMGFMKB-UKTHLTGXSA-N 0 0 314.297 0.764 40 30 DCEBRN C[C@H](NC(=O)/C=C/c1ccco1)C(=O)ON1C(=O)CCC1=O ZINC000002560890 236849391 /nfs/dbraw/zinc/84/93/91/236849391.db2.gz GBWLISUHPZYUSV-MOVJSRMASA-N 0 0 306.274 0.405 40 30 DCEBRN CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1 ZINC000019798485 182150797 /nfs/dbraw/zinc/15/07/97/182150797.db2.gz QEEVEESGESRIHZ-CQSZACIVSA-N 0 0 304.346 0.553 40 30 DCEBRN CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000049878456 183761220 /nfs/dbraw/zinc/76/12/20/183761220.db2.gz QFAPUKLCALRPLH-JARUQAPTSA-N 0 0 306.399 0.554 40 30 DCEBRN CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000085590888 395701621 /nfs/dbraw/zinc/70/16/21/395701621.db2.gz JDRSMPFHFNXQRB-CQJMVSDSSA-N 0 0 320.426 0.944 40 30 DCEBRN CS(=O)(=O)N1CC[C@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 ZINC000096072706 395743094 /nfs/dbraw/zinc/74/30/94/395743094.db2.gz XFPNPFDIXCGOAF-JSGCOSHPSA-N 0 0 322.390 0.558 40 30 DCEBRN N#Cc1nc2c(nc1C#N)/C(=N/NC(N)=S)c1ccccc1-2 ZINC000017021207 415152632 /nfs/dbraw/zinc/15/26/32/415152632.db2.gz PDVGGALNMYQMDY-UDWIEESQSA-N 0 0 305.326 0.786 40 30 DCEBRN C=CCn1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])n1 ZINC000010149024 415145187 /nfs/dbraw/zinc/14/51/87/415145187.db2.gz ZYKOFXNYQVOTRJ-UHFFFAOYSA-N 0 0 304.266 0.785 40 30 DCEBRN CC(=O)[C@H]1C[C@]2(C)[C@]3(CO3)[C@H]1O[C@H]1CC(C)C(=O)C(=O)[C@]12CO ZINC000095864760 415564975 /nfs/dbraw/zinc/56/49/75/415564975.db2.gz FDFUQQXMFSXXNZ-ARIDUTNISA-N 0 0 322.357 0.007 40 30 DCEBRN C=CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000033358898 518999988 /nfs/dbraw/zinc/99/99/88/518999988.db2.gz OMBCPFYQIULSGV-SJJUBHFPSA-N 0 0 308.330 0.750 40 30 DCEBRN CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@H]1O ZINC001772591181 1157709560 /nfs/dbraw/zinc/70/95/60/1157709560.db2.gz KPKVAUACKDHOFR-LHJVMBPZSA-N 0 0 312.362 0.192 40 30 DCEBRN N#Cc1c(SCC(=O)NC2CC2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987697 181184944 /nfs/dbraw/zinc/18/49/44/181184944.db2.gz HUEMJSZKWFJCRG-UHFFFAOYSA-N 0 0 322.371 0.933 40 30 DCEBRN N#Cc1nc2c(nc1C#N)/C(=N\NC(N)=S)c1ccccc1-2 ZINC000103883494 283251713 /nfs/dbraw/zinc/25/17/13/283251713.db2.gz PDVGGALNMYQMDY-NDENLUEZSA-N 0 0 305.326 0.786 40 30 DCEBRN CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014880349 395689653 /nfs/dbraw/zinc/68/96/53/395689653.db2.gz QFAPUKLCALRPLH-VYDRJRHOSA-N 0 0 306.399 0.554 40 30 DCEBRN CS(=O)(=O)O[C@H]1CSC[C@@H]1NC(=O)c1ccccc1 ZINC000002271115 395681399 /nfs/dbraw/zinc/68/13/99/395681399.db2.gz XKAIZQVEFDBPBX-QWRGUYRKSA-N 0 0 301.389 0.877 40 30 DCEBRN C=CCn1c(=O)ccc2c1CCN(C(=O)[C@@H]1CCOC1)CC2 ZINC000096196681 395748356 /nfs/dbraw/zinc/74/83/56/395748356.db2.gz YSTCYJARRIWUBU-CQSZACIVSA-N 0 0 302.374 0.998 40 30 DCEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](CC)N2N1 ZINC000588224968 396682188 /nfs/dbraw/zinc/68/21/88/396682188.db2.gz CIZVLOPYKZRXBU-GFCCVEGCSA-N 0 0 300.387 0.786 40 30 DCEBRN COC(=O)[C@@]1(OC)C(=O)NC2=C1C(=O)c1ccccc1C2=O ZINC000005759432 277114567 /nfs/dbraw/zinc/11/45/67/277114567.db2.gz VKARWXDTIFSWGU-HNNXBMFYSA-N 0 0 301.254 0.008 40 30 DCEBRN CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H](O)C=CC2=O)O1 ZINC000005492410 281416479 /nfs/dbraw/zinc/41/64/79/281416479.db2.gz QCBNPKMBZQMLDX-BNDIWNMDSA-N 0 0 314.334 0.501 40 30 DCEBRN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)C(C#N)=C(N)N2 ZINC000008570155 294175513 /nfs/dbraw/zinc/17/55/13/294175513.db2.gz ZTEFRCDGDAERGD-QWRGUYRKSA-N 0 0 309.329 0.358 40 30 DCEBRN NC(=N[N+](=O)[O-])NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000033909131 333420585 /nfs/dbraw/zinc/42/05/85/333420585.db2.gz XCQCJIVJTGCKLH-ZSOIEALJSA-N 0 0 317.265 0.815 40 30 DCEBRN COc1cc(C=NNc2nc3c(nc[nH]c3=O)[nH]2)ccc1O ZINC000035188428 522007996 /nfs/dbraw/zinc/00/79/96/522007996.db2.gz JTUNIYDQZQSRSO-BNCCVWRVSA-N 0 0 300.278 0.806 40 30 DCEBRN C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@H](C)OC3=O)C(=O)O2)=N1 ZINC000102631628 526663322 /nfs/dbraw/zinc/66/33/22/526663322.db2.gz HMMLQPYQQYHGSW-LNHVQRHZSA-N 0 0 322.386 0.867 40 30 DCEBRN C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@@H](C)OC3=O)C(=O)O2)=N1 ZINC000102631626 526663438 /nfs/dbraw/zinc/66/34/38/526663438.db2.gz HMMLQPYQQYHGSW-NKZPBKNFSA-N 0 0 322.386 0.867 40 30 DCEBRN COc1ccc(C=NNc2nnc(C)n2N)c2sc(=O)oc21 ZINC000005748766 181280107 /nfs/dbraw/zinc/28/01/07/181280107.db2.gz ZPDGNYSAFNGHCI-LHHJGKSTSA-N 0 0 320.334 0.923 40 30 DCEBRN O=C(/C(=N\c1ccccc1O)N1CCOCC1)N1CCOCC1 ZINC000255190670 238164086 /nfs/dbraw/zinc/16/40/86/238164086.db2.gz YSGQFXTYMGOKCI-BMRADRMJSA-N 0 0 319.361 0.613 40 30 DCEBRN C#CCNC(=O)[C@H]1CCCN(c2c3c(nc4ncnn42)CCC3)C1 ZINC000035314570 182769822 /nfs/dbraw/zinc/76/98/22/182769822.db2.gz YZVDPBVKXZOLBU-LBPRGKRZSA-N 0 0 324.388 0.579 40 30 DCEBRN CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002046837 395681228 /nfs/dbraw/zinc/68/12/28/395681228.db2.gz QFAPUKLCALRPLH-RMEBNNNOSA-N 0 0 306.399 0.554 40 30 DCEBRN C=CCCC(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1 ZINC000108530367 395790675 /nfs/dbraw/zinc/79/06/75/395790675.db2.gz MCXJCYIJTLZSMR-RYUDHWBXSA-N 0 0 302.396 0.214 40 30 DCEBRN N=C(N)NN=C1CC(=NNC(=N)N)c2cc3ccccc3cc21 ZINC000017121087 415155662 /nfs/dbraw/zinc/15/56/62/415155662.db2.gz UJQDRPLHEPIIAC-ZIOPAAQOSA-N 0 0 308.349 0.618 40 30 DCEBRN C=CCN1Cc2nnn(CC)c2[C@@H](COCC(=O)N(C)C)C1 ZINC000096045554 415575061 /nfs/dbraw/zinc/57/50/61/415575061.db2.gz ZZVPBVABXLHWMS-GFCCVEGCSA-N 0 0 307.398 0.488 40 30 DCEBRN CC1(C)C/C(=N/NC(N)=S)C(=NO)/C(=N\NC(N)=S)C1 ZINC000104271401 415622810 /nfs/dbraw/zinc/62/28/10/415622810.db2.gz RAVWDYMVXCASEF-GFIWHYBVSA-N 0 0 315.428 0.015 40 30 DCEBRN CCc1nnc(NN=Cc2ccc(O)c(OC)c2[N+](=O)[O-])n1N ZINC000408720543 417165317 /nfs/dbraw/zinc/16/53/17/417165317.db2.gz UBQHHBHFLQZWIF-MKMNVTDBSA-N 0 0 321.297 0.623 40 30 DCEBRN Cc1nnc([N-][NH+]=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)n1N ZINC000408720766 417166689 /nfs/dbraw/zinc/16/66/89/417166689.db2.gz ZCHUBTZODLALOR-VGOFMYFVSA-N 0 0 304.314 0.721 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)COC)C2 ZINC000096229631 277857863 /nfs/dbraw/zinc/85/78/63/277857863.db2.gz XPSGNHXAOIVRRM-MRXNPFEDSA-N 0 0 309.410 0.343 40 30 DCEBRN Cc1cc(=O)c(O)c(C2(CC(=O)NCC#N)CCOCC2)o1 ZINC001547139195 1012574538 /nfs/dbraw/zinc/57/45/38/1012574538.db2.gz MYGFJXFUBXRGMS-UHFFFAOYSA-N 0 0 306.318 0.732 40 30 DCEBRN COC(=O)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CCN1C(C)=O ZINC000003838711 181047725 /nfs/dbraw/zinc/04/77/25/181047725.db2.gz LAVIGVAVCKXCBF-CQSZACIVSA-N 0 0 315.329 0.404 40 30 biogenic,in-vitro DCEBRN CC(C)N1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 ZINC000022607970 182328120 /nfs/dbraw/zinc/32/81/20/182328120.db2.gz WFFRHGGWAQEQTB-UHFFFAOYSA-N 0 0 300.359 0.689 40 30 DCEBRN C/C(=N/NC(N)=S)c1ccc(/C(C)=N\NC(N)=S)cc1 ZINC000008656007 395684815 /nfs/dbraw/zinc/68/48/15/395684815.db2.gz IFFLYNGBOLZAGJ-DUGOVBPYSA-N 0 0 308.436 0.801 40 30 in-vivo DCEBRN C=CCNC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC ZINC000033779638 395717726 /nfs/dbraw/zinc/71/77/26/395717726.db2.gz VPFOEYKRNBZHNT-NSHDSACASA-N 0 0 312.391 0.973 40 30 DCEBRN COCCN1C(=O)CO[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21 ZINC000067897395 415391144 /nfs/dbraw/zinc/39/11/44/415391144.db2.gz JLBDLYKLZMCJQN-OLZOCXBDSA-N 0 0 302.334 0.016 40 30 biogenic,in-vitro DCEBRN CN1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101318884 415593297 /nfs/dbraw/zinc/59/32/97/415593297.db2.gz PSHXIKNIBICDLQ-RFAVTROOSA-N 0 0 324.427 0.956 40 30 DCEBRN COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@@H]2[C@H](O)C=C1 ZINC000014719064 277051503 /nfs/dbraw/zinc/05/15/03/277051503.db2.gz JCHWTVUGTSYUOL-RFAUZJTJSA-N 0 0 318.281 0.229 40 30 biogenic,in-vitro DCEBRN CO[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccccc3C#N)CO[C@H]12 ZINC000004222783 181086163 /nfs/dbraw/zinc/08/61/63/181086163.db2.gz BPJWEMNBKFUPAG-OIMNJJJWSA-N 0 0 324.358 0.018 40 30 biogenic,in-vitro DCEBRN NC(=NOCC(=O)Nc1ccccc1Cl)c1nonc1N ZINC000059639462 236856448 /nfs/dbraw/zinc/85/64/48/236856448.db2.gz RSPFOYRSXASHKY-UHFFFAOYSA-N 0 0 310.701 0.581 40 30 DCEBRN C=CCn1c(=O)ccc2c1CCN(C(=O)[C@H]1CCOC1)CC2 ZINC000096196682 193572592 /nfs/dbraw/zinc/57/25/92/193572592.db2.gz YSTCYJARRIWUBU-AWEZNQCLSA-N 0 0 302.374 0.998 40 30 DCEBRN COc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OC(C)C ZINC000016575594 182049794 /nfs/dbraw/zinc/04/97/94/182049794.db2.gz BXCACVNBDLGTJU-MKMNVTDBSA-N 0 0 321.297 0.842 40 30 DCEBRN NC(=N[N+](=O)[O-])NCCC[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000017022835 182068127 /nfs/dbraw/zinc/06/81/27/182068127.db2.gz ATCQVZIDQQIBHT-LLVKDONJSA-N 0 0 309.326 0.106 40 30 DCEBRN Cc1ccc(S(=O)(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-])cc1 ZINC000019319643 182114867 /nfs/dbraw/zinc/11/48/67/182114867.db2.gz YHBXFJDNVJQTCG-UHFFFAOYSA-N 0 0 304.280 0.970 40 30 DCEBRN Cc1nn(CC(=O)Nc2c(C#N)cnn2C)c(C)c1[N+](=O)[O-] ZINC000020294266 182203941 /nfs/dbraw/zinc/20/39/41/182203941.db2.gz PDTSHIMLKLKKLO-UHFFFAOYSA-N 0 0 303.282 0.652 40 30 DCEBRN O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)C(CCO)S1 ZINC000008381895 395684521 /nfs/dbraw/zinc/68/45/21/395684521.db2.gz ROFLLGNHBOYVRM-SECBINFHSA-N 0 0 304.331 0.313 40 30 DCEBRN Cn1c2[nH]c(NN=Cc3ccc(F)cc3)nc2c(=O)n(C)c1=O ZINC000008616103 395684781 /nfs/dbraw/zinc/68/47/81/395684781.db2.gz BEWQYGLCMMWWGG-FRKPEAEDSA-N 0 0 316.296 0.545 40 30 DCEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccnc1)OC ZINC000000813477 395680735 /nfs/dbraw/zinc/68/07/35/395680735.db2.gz QWHLYFANVXLGGC-CYBMUJFWSA-N 0 0 306.318 0.985 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CNC[C@@H]1CCS(=O)(=O)C1 ZINC001547212401 1012576633 /nfs/dbraw/zinc/57/66/33/1012576633.db2.gz JVLVFGAFHOFQEF-UVIKPUKZSA-N 0 0 321.354 0.697 40 30 DCEBRN C=C1O[C@H](n2cnc3c2nc[n+]([O-])c3N)[C@H]2OC(C)(C)O[C@H]12 ZINC000005161167 181211778 /nfs/dbraw/zinc/21/17/78/181211778.db2.gz FEVHDWRJMUTSOR-PTRXPTGYSA-N 0 0 305.294 0.210 40 30 DCEBRN Cc1cccc2c(C)nc(NC3=NCN(CCO)CN3)nc12 ZINC000020634331 182240089 /nfs/dbraw/zinc/24/00/89/182240089.db2.gz QSLKYEOKUWJBIN-UHFFFAOYSA-N 0 0 300.366 0.636 40 30 DCEBRN CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1COS(C)(=O)=O ZINC000100136249 533423553 /nfs/dbraw/zinc/42/35/53/533423553.db2.gz APMIZYLSEZLHRJ-VLEAKVRGSA-N 0 0 310.393 0.377 40 30 DCEBRN CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085590873 395701574 /nfs/dbraw/zinc/70/15/74/395701574.db2.gz JDRSMPFHFNXQRB-GCSSGZNBSA-N 0 0 320.426 0.944 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cccn1C)C2 ZINC000096229582 395750308 /nfs/dbraw/zinc/75/03/08/395750308.db2.gz IPEUQWMCMIHAHX-QGZVFWFLSA-N 0 0 316.405 0.570 40 30 DCEBRN COc1ccc(/C=c2/s/c(=C(/C#N)C=O)n(C)c2=O)cc1 ZINC000105497427 395779892 /nfs/dbraw/zinc/77/98/92/395779892.db2.gz OPWKNPNUZKVZHC-SGLMTQOWSA-N 0 0 300.339 0.157 40 30 DCEBRN C=CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101224880 276893372 /nfs/dbraw/zinc/89/33/72/276893372.db2.gz HEYXOPJKLHECAU-WWRYOJEZSA-N 0 0 300.405 0.679 40 30 DCEBRN C=C1O[C@H](n2cnc3c2nc[n+]([O-])c3N)[C@@H]2OC(C)(C)O[C@H]12 ZINC000005161164 277815169 /nfs/dbraw/zinc/81/51/69/277815169.db2.gz FEVHDWRJMUTSOR-LNLATYFQSA-N 0 0 305.294 0.210 40 30 DCEBRN COc1cccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c1 ZINC000055220713 295331284 /nfs/dbraw/zinc/33/12/84/295331284.db2.gz UBYHRJXKBPDDTK-NWANDNLSSA-N 0 0 310.313 0.884 40 30 DCEBRN C#CC(C)(C)NC(=O)CN(c1ccccc1OC)S(C)(=O)=O ZINC000408906835 526657402 /nfs/dbraw/zinc/65/74/02/526657402.db2.gz IVLPZTKOIOIPIH-UHFFFAOYSA-N 0 0 324.402 0.989 40 30 DCEBRN C=C1CN(Cc2c(OC)cc(OC)cc2OC)C(=O)CNC1=O ZINC000223920987 1159070732 /nfs/dbraw/zinc/07/07/32/1159070732.db2.gz ZNVGHJVJHKRXTP-UHFFFAOYSA-N 0 0 320.345 0.727 40 30 DCEBRN N#Cc1ncc(N2C[C@H]3OC[C@H](CNc4ncccn4)[C@H]3C2)cn1 ZINC000306125047 231083650 /nfs/dbraw/zinc/08/36/50/231083650.db2.gz CFQXKIAGBFTMAV-IACUBPJLSA-N 0 0 323.360 0.702 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1cnccn1)C2 ZINC000096229585 193592834 /nfs/dbraw/zinc/59/28/34/193592834.db2.gz WYIJEXNRKAGOJZ-MRXNPFEDSA-N 0 0 315.377 0.021 40 30 DCEBRN C#CCNC(=O)[C@@H]1CCCN(c2c3c(nc4ncnn42)CCC3)C1 ZINC000035314569 395720483 /nfs/dbraw/zinc/72/04/83/395720483.db2.gz YZVDPBVKXZOLBU-GFCCVEGCSA-N 0 0 324.388 0.579 40 30 DCEBRN C#CCN(C)C(=O)[C@@H]1CCC[N@H+]1C1(C(=O)NC)CCCCC1 ZINC000225403474 395859510 /nfs/dbraw/zinc/85/95/10/395859510.db2.gz ZYKZQPVKERIRQR-AWEZNQCLSA-N 0 0 305.422 0.991 40 30 biogenic,in-vitro DCEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO ZINC000225639798 395862446 /nfs/dbraw/zinc/86/24/46/395862446.db2.gz VVGQXMRMJBJJBI-MELADBBJSA-N 0 0 309.343 0.818 40 30 DCEBRN NC(=S)NN=C1Sc2ccccc2C1=NNC(N)=S ZINC000003158051 415127749 /nfs/dbraw/zinc/12/77/49/415127749.db2.gz FSQUDOUNUZDENO-MFUUIURDSA-N 0 0 310.433 0.888 40 30 DCEBRN C=CCN1CCN(C)C2(CCN(C(=O)c3ccno3)CC2)C1=O ZINC000096077148 415576342 /nfs/dbraw/zinc/57/63/42/415576342.db2.gz UAJMZKADXXTITN-UHFFFAOYSA-N 0 0 318.377 0.609 40 30 DCEBRN CNC(=S)N/N=C/C(=N/NC(=S)NC)c1ccc(C)cc1 ZINC000104155454 415623455 /nfs/dbraw/zinc/62/34/55/415623455.db2.gz HSXJZOMZBICYGC-UJOIEQEDSA-N 0 0 322.463 0.873 40 30 DCEBRN CC1=C/C(=N/NC(N)=S)c2ccccc2/C1=N\NC(N)=S ZINC000104356074 415624194 /nfs/dbraw/zinc/62/41/94/415624194.db2.gz WCLAHFZGBBDJEC-APGQMXJTSA-N 0 0 318.431 0.721 40 30 DCEBRN NC(=S)N/N=C1/C[C@@H]2[C@H]3C/C(=N/NC(N)=S)[C@H]4[C@@H]3C[C@@H]2[C@@H]14 ZINC000104202528 303353380 /nfs/dbraw/zinc/35/33/80/303353380.db2.gz PUNZRKKCLRCTIU-VASHICTJSA-N 0 0 322.463 0.287 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCOC ZINC000408707749 526660787 /nfs/dbraw/zinc/66/07/87/526660787.db2.gz DMFTYSLDXUBZOF-UHFFFAOYSA-N 0 0 319.361 0.694 40 30 DCEBRN C=CCNC(=S)N/C=C(/C(=O)OCC)C(=O)C(=O)OCC ZINC000104302065 526662243 /nfs/dbraw/zinc/66/22/43/526662243.db2.gz NXFGYTWMVWNRFC-CMDGGOBGSA-N 0 0 314.363 0.216 40 30 DCEBRN C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1 ZINC000008298144 560108386 /nfs/dbraw/zinc/10/83/86/560108386.db2.gz OQOLLZOILAKJMR-YUELXQCFSA-N 0 0 319.409 0.125 40 30 biogenic,in-vitro DCEBRN NC(=S)N/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1 ZINC000006453084 181342299 /nfs/dbraw/zinc/34/22/99/181342299.db2.gz QVEUKGLTYIHVBF-WUXMJOGZSA-N 0 0 300.365 0.846 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@H]2CCCC[C@@]21N1CCOCC1 ZINC000019324332 182115731 /nfs/dbraw/zinc/11/57/31/182115731.db2.gz RVDDMZVJRQNLED-SKVXQBRASA-N 0 0 323.393 0.915 40 30 DCEBRN CCc1ccc2nc(NC3=NCN(CCO)CN3)nc(C)c2c1 ZINC000020634361 182240268 /nfs/dbraw/zinc/24/02/68/182240268.db2.gz YAJMPJJRFHVYJV-UHFFFAOYSA-N 0 0 314.393 0.890 40 30 DCEBRN C=CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000023710354 182367071 /nfs/dbraw/zinc/36/70/71/182367071.db2.gz IVKFGTMWUDHALQ-UHFFFAOYSA-N 0 0 310.375 0.623 40 30 DCEBRN C=CC[NH2+][C@H](CC(=O)Nc1ccc(N)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000065090352 184310446 /nfs/dbraw/zinc/31/04/46/184310446.db2.gz JXKDJPIDNOXBFV-SNVBAGLBSA-N 0 0 308.294 0.734 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1cnccn1)C2 ZINC000096229584 395750604 /nfs/dbraw/zinc/75/06/04/395750604.db2.gz WYIJEXNRKAGOJZ-INIZCTEOSA-N 0 0 315.377 0.021 40 30 DCEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\n2cnnc2)CC1 ZINC000209619346 395835269 /nfs/dbraw/zinc/83/52/69/395835269.db2.gz WEVZULFUPBWTNP-MFOYZWKCSA-N 0 0 315.337 0.820 40 30 DCEBRN Cn1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(N)c(=O)n(C)c1=O ZINC000017748683 415155850 /nfs/dbraw/zinc/15/58/50/415155850.db2.gz VABHCDPDEQLTGD-VIZOYTHASA-N 0 0 303.278 0.325 40 30 DCEBRN C=CCN1CC2(CCN(Cc3nccn3C)CC2)OCC1=O ZINC000096201364 415575745 /nfs/dbraw/zinc/57/57/45/415575745.db2.gz HPDFOJYHKTXXAD-UHFFFAOYSA-N 0 0 304.394 0.800 40 30 DCEBRN CC1(C)C/C(=N\NC(N)=S)C(=NO)/C(=N\NC(N)=S)C1 ZINC000104271396 415623349 /nfs/dbraw/zinc/62/33/49/415623349.db2.gz RAVWDYMVXCASEF-SCDLHDCUSA-N 0 0 315.428 0.015 40 30 DCEBRN CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)C1C23 ZINC000101139060 518173035 /nfs/dbraw/zinc/17/30/35/518173035.db2.gz SEXBKQSVCJOHKI-DNVZHSBJSA-N 0 0 322.404 0.518 40 30 DCEBRN CN1C(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000001721124 1167994013 /nfs/dbraw/zinc/99/40/13/1167994013.db2.gz CCFFFEKTKWTREF-UHFFFAOYSA-N 0 0 305.250 0.413 40 30 DCEBRN NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408998183 239274397 /nfs/dbraw/zinc/27/43/97/239274397.db2.gz IILYLIVOIYMCRB-RIYZIHGNSA-N 0 0 309.351 0.599 40 30 DCEBRN CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@@H]2N1C ZINC000096182547 395747483 /nfs/dbraw/zinc/74/74/83/395747483.db2.gz GIXSZWGPMMVMHS-KFWWJZLASA-N 0 0 312.373 0.449 40 30 DCEBRN C=CCN1CC2(CCN(C(=O)c3ccnnc3)CC2)OCC1=O ZINC000096062147 395741872 /nfs/dbraw/zinc/74/18/72/395741872.db2.gz GSQUXUIUBDJHBZ-UHFFFAOYSA-N 0 0 316.361 0.496 40 30 DCEBRN C=CCN1CCN(C)C2(CCN(Cc3nccn3C)CC2)C1=O ZINC000096230083 395750246 /nfs/dbraw/zinc/75/02/46/395750246.db2.gz YZEGMTFZMSVNIM-UHFFFAOYSA-N 0 0 317.437 0.715 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 ZINC000100342331 415591977 /nfs/dbraw/zinc/59/19/77/415591977.db2.gz RVDDMZVJRQNLED-KVWUKTOTSA-N 0 0 323.393 0.915 40 30 DCEBRN N=C(NN=Cc1ccncc1)NS(=O)(=O)c1ccc(N)cc1 ZINC000255188437 416334685 /nfs/dbraw/zinc/33/46/85/416334685.db2.gz JVQPNYBUEAVYMY-RQZCQDPDSA-N 0 0 318.362 0.501 40 30 DCEBRN C=C1[C@@H](O)C[C@@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)COC(C)=O)[C@H]12 ZINC000253387696 416334744 /nfs/dbraw/zinc/33/47/44/416334744.db2.gz XIVYFPUTCCJWCJ-HLUFSKSISA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN C=C1O[C@H](n2cnc3c2nc[n+]([O-])c3N)[C@H]2OC(C)(C)O[C@@H]12 ZINC000001619204 275421217 /nfs/dbraw/zinc/42/12/17/275421217.db2.gz FEVHDWRJMUTSOR-AUTRQRHGSA-N 0 0 305.294 0.210 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)C(C)(C)O)C2 ZINC000096076970 277857887 /nfs/dbraw/zinc/85/78/87/277857887.db2.gz AFBKJSPXMPXTAM-QGZVFWFLSA-N 0 0 323.437 0.467 40 30 DCEBRN COc1ccc([C@H]2C[C@]3(O)C[C@@](C#N)(C(=O)N3)C2(C#N)C#N)cc1 ZINC000013143174 295250568 /nfs/dbraw/zinc/25/05/68/295250568.db2.gz TUBSHGMYUSIEGO-UNEWFSDZSA-N 0 0 322.324 0.935 40 30 DCEBRN NC(=O)COc1ccccc1C=NN1C(=O)CSC1=S ZINC000409327522 534344246 /nfs/dbraw/zinc/34/42/46/534344246.db2.gz KOLCEKMMPCHPDK-RZNTYIFUSA-N 0 0 309.372 0.745 40 30 DCEBRN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ncccn1 ZINC000000205220 519195241 /nfs/dbraw/zinc/19/52/41/519195241.db2.gz VACALKLKFQTYDM-UHFFFAOYSA-N 0 0 318.362 0.532 40 30 DCEBRN COC(=O)c1cc(COS(C)(=O)=O)cc(C(=O)OC)c1 ZINC000214492183 1177529785 /nfs/dbraw/zinc/52/97/85/1177529785.db2.gz AXFMRUUKTPXTPA-UHFFFAOYSA-N 0 0 302.304 0.736 40 30 DCEBRN CN1CCN(C(=O)COC(=O)c2ccc(C#N)cc2F)CC1 ZINC000008091749 395684005 /nfs/dbraw/zinc/68/40/05/395684005.db2.gz LTNQFFYDVGMFEJ-UHFFFAOYSA-N 0 0 305.309 0.628 40 30 DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000105140031 395780442 /nfs/dbraw/zinc/78/04/42/395780442.db2.gz FDWGAHNJQCATRA-PYTWLRIVSA-N 0 0 310.309 0.754 40 30 DCEBRN N=C(N)NN=C1CC(=NNC(=N)N)c2cc3ccccc3cc21 ZINC000104089263 415620856 /nfs/dbraw/zinc/62/08/56/415620856.db2.gz UJQDRPLHEPIIAC-AYRZQKSOSA-N 0 0 308.349 0.618 40 30 DCEBRN CC(=O)N1c2ccccc2/C(=N\N=C2/NC(=O)CS2)C1=O ZINC000101414461 415593674 /nfs/dbraw/zinc/59/36/74/415593674.db2.gz NUSTWIKBYDIWLK-RVDMUPIBSA-N 0 0 302.315 0.503 40 30 DCEBRN CS(=O)(=O)OCc1cc(Cl)nc(N2CCOCC2)n1 ZINC000575440840 417536651 /nfs/dbraw/zinc/53/66/51/417536651.db2.gz MHLSDOINPQDPDE-UHFFFAOYSA-N 0 0 307.759 0.443 40 30 DCEBRN CC1=C/C(=N/NC(N)=S)c2ccccc2/C1=N/NC(N)=S ZINC000017300701 276177763 /nfs/dbraw/zinc/17/77/63/276177763.db2.gz WCLAHFZGBBDJEC-VRNBXGKJSA-N 0 0 318.431 0.721 40 30 DCEBRN C=CCN1CC2(CCN(S(=O)(=O)CC)CC2)OCC1=O ZINC000096062153 277857248 /nfs/dbraw/zinc/85/72/48/277857248.db2.gz XNYTUVBDHKXZDQ-UHFFFAOYSA-N 0 0 302.396 0.216 40 30 DCEBRN CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]1O ZINC001772591183 1157709546 /nfs/dbraw/zinc/70/95/46/1157709546.db2.gz KPKVAUACKDHOFR-WGASIIMUSA-N 0 0 312.362 0.192 40 30 DCEBRN CNC(=S)N/N=C(\C)CSC/C(C)=N\NC(=S)NC ZINC000005202208 181215996 /nfs/dbraw/zinc/21/59/96/181215996.db2.gz YMLCXAXRUNYZIT-MFUUIURDSA-N 0 0 320.513 0.659 40 30 DCEBRN CC(=O)ON=C(C(=N)NOC(C)=O)c1nc2ccccc2[nH]1 ZINC000005378676 181236463 /nfs/dbraw/zinc/23/64/63/181236463.db2.gz WPTAFBCNGKISEY-GZTJUZNOSA-N 0 0 303.278 0.665 40 30 DCEBRN C=C(C)[C@H]1CC=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000514287921 257216144 /nfs/dbraw/zinc/21/61/44/257216144.db2.gz IPOIBBMZOXJYFV-OBKMEXPCSA-N 0 0 314.378 0.104 40 30 biogenic,in-vitro DCEBRN C=CCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O ZINC000096077146 395743461 /nfs/dbraw/zinc/74/34/61/395743461.db2.gz ZYMSWAWADIVDGN-UHFFFAOYSA-N 0 0 301.394 0.776 40 30 DCEBRN N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCOCC1 ZINC000256047736 396033657 /nfs/dbraw/zinc/03/36/57/396033657.db2.gz OHKGFKUTDIEVOH-UHFFFAOYSA-N 0 0 300.278 0.884 40 30 DCEBRN CCOC(=O)[C@@H]1CN(N(C)C)C(=O)C1=NNc1ccccc1 ZINC000100218051 415592112 /nfs/dbraw/zinc/59/21/12/415592112.db2.gz DYTHWVVFVRYBAB-JJAGWCGDSA-N 0 0 304.350 0.953 40 30 DCEBRN C=CCN1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21 ZINC000409385629 417166172 /nfs/dbraw/zinc/16/61/72/417166172.db2.gz BJAOAQIXYWRSMV-UHFFFAOYSA-N 0 0 313.338 0.504 40 30 DCEBRN C#CCOc1c(C=C2C(=O)NC(=S)NC2=O)cccc1OC ZINC000096193618 1175868489 /nfs/dbraw/zinc/86/84/89/1175868489.db2.gz XLFCAZGQLXEMNU-UHFFFAOYSA-N 0 0 316.338 0.622 40 30 DCEBRN CC1=CC(=O)C(=CNC2CCC3(CC2)NC(=O)NC3=O)C(=O)O1 ZINC001547211023 1012576105 /nfs/dbraw/zinc/57/61/05/1012576105.db2.gz FSCZYJDMWAHIES-YFHOEESVSA-N 0 0 319.317 0.010 40 30 DCEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)CO ZINC000218140926 257131020 /nfs/dbraw/zinc/13/10/20/257131020.db2.gz VVGQXMRMJBJJBI-MCIONIFRSA-N 0 0 309.343 0.818 40 30 DCEBRN N#CC1(C(=O)N2CCCn3c(Cn4cccn4)nnc3C2)CC1 ZINC000096084783 395743699 /nfs/dbraw/zinc/74/36/99/395743699.db2.gz GSEXHDNHQLYBGJ-UHFFFAOYSA-N 0 0 311.349 0.559 40 30 DCEBRN COCCn1cc(I)c(=O)c(C#N)c1 ZINC000096510535 395754447 /nfs/dbraw/zinc/75/44/47/395754447.db2.gz MREFQPMXXCTLMY-UHFFFAOYSA-N 0 0 304.087 0.971 40 30 DCEBRN N#Cc1nn(-c2ccc(F)cc2)nc1N1CCN(CCO)CC1 ZINC000256048596 396033660 /nfs/dbraw/zinc/03/36/60/396033660.db2.gz USHDHCZOLVVRGQ-UHFFFAOYSA-N 0 0 316.340 0.392 40 30 DCEBRN C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)COCC)C2 ZINC000096076968 415575286 /nfs/dbraw/zinc/57/52/86/415575286.db2.gz RVODHHJCUIYYFZ-KRWDZBQOSA-N 0 0 323.437 0.733 40 30 DCEBRN Cc1nnc([N-][NH+]=Cc2ccc(N3CCOCC3)cc2)n1N ZINC000408719949 417165643 /nfs/dbraw/zinc/16/56/43/417165643.db2.gz HUGAWIAMYQTVJP-MHWRWJLKSA-N 0 0 301.354 0.583 40 30 DCEBRN NC(=S)N/N=C/c1ccc(I)cn1 ZINC000006512953 295199762 /nfs/dbraw/zinc/19/97/62/295199762.db2.gz POYHDISZSZNNDU-NYYWCZLTSA-N 0 0 306.132 0.853 40 30 DCEBRN NC(=S)N/N=C\c1ccc(I)cn1 ZINC000005203027 295199852 /nfs/dbraw/zinc/19/98/52/295199852.db2.gz POYHDISZSZNNDU-WCIBSUBMSA-N 0 0 306.132 0.853 40 30 DCEBRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc2c(c1)OCO2 ZINC000055242914 303165535 /nfs/dbraw/zinc/16/55/35/303165535.db2.gz BKXNOGJDCAAKDM-BPLDGKMQSA-N 0 0 324.296 0.604 40 30 DCEBRN Cn1c2nc(N)c(C#N)c(-c3cccc(O)c3)c2c(=O)n(C)c1=O ZINC000091690410 282608313 /nfs/dbraw/zinc/60/83/13/282608313.db2.gz AIXWXICDWPFMPV-UHFFFAOYSA-N 0 0 323.312 0.459 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2cccs2)C1C(C)=O ZINC000006761297 290918337 /nfs/dbraw/zinc/91/83/37/290918337.db2.gz AJHWRARJZXPWOX-JTQLQIEISA-N 0 0 305.319 0.766 40 30 DCEBRN CCc1nnc(N=NCc2ccc(OC(C)=O)c(OC)c2)n1N ZINC000005477463 236848307 /nfs/dbraw/zinc/84/83/07/236848307.db2.gz GZWNUVNURRXYGJ-LZYBPNLTSA-N 0 0 318.337 0.934 40 30 DCEBRN CNC(=S)N/N=C/C(=N\NC(=S)NC)c1ccc(C)cc1 ZINC000018059478 182091189 /nfs/dbraw/zinc/09/11/89/182091189.db2.gz HSXJZOMZBICYGC-CATZTCIUSA-N 0 0 322.463 0.873 40 30 DCEBRN C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(C)n3)C[C@H]21 ZINC000096246316 395751429 /nfs/dbraw/zinc/75/14/29/395751429.db2.gz IJCDQPNOMRMYCL-ZIAGYGMSSA-N 0 0 301.346 0.628 40 30 DCEBRN CC1=NN(C(N)=S)C(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000016925808 275925627 /nfs/dbraw/zinc/92/56/27/275925627.db2.gz HQEZFIFCWLOOHF-ZROIWOOFSA-N 0 0 306.307 0.824 40 30 DCEBRN C=CCN1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101224888 276893326 /nfs/dbraw/zinc/89/33/26/276893326.db2.gz HEYXOPJKLHECAU-CGWHOVSOSA-N 0 0 300.405 0.679 40 30 DCEBRN COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@H]2[C@H](O)C=C1 ZINC000014719063 277051372 /nfs/dbraw/zinc/05/13/72/277051372.db2.gz JCHWTVUGTSYUOL-PSLIRLAXSA-N 0 0 318.281 0.229 40 30 biogenic,in-vitro DCEBRN C#CCOc1cc(OC)ccc1C=C1C(=O)NC(=S)NC1=O ZINC000408875608 527091685 /nfs/dbraw/zinc/09/16/85/527091685.db2.gz KPPDEWPZSTYAGR-UHFFFAOYSA-N 0 0 316.338 0.622 40 30 DCEBRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@H]1[C@H]2OC(=O)[C@]1(O)COC(C)=O ZINC000005496451 181250069 /nfs/dbraw/zinc/25/00/69/181250069.db2.gz XIVYFPUTCCJWCJ-HPEALNBZSA-N 0 0 322.357 0.725 40 30 biogenic,in-vitro DCEBRN C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000408974807 239274523 /nfs/dbraw/zinc/27/45/23/239274523.db2.gz HBMKHTGEJGESHN-OMNBBPDLSA-N 0 0 310.309 0.754 40 30 DCEBRN CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014880350 181973838 /nfs/dbraw/zinc/97/38/38/181973838.db2.gz QFAPUKLCALRPLH-QRTUWBSPSA-N 0 0 306.399 0.554 40 30 DCEBRN C=C1C[C@H](C(=O)OCC)C[C@]1(C(=O)OCC)S(C)(=O)=O ZINC000096532338 395754303 /nfs/dbraw/zinc/75/43/03/395754303.db2.gz SJHKGPMYFUSJQL-GWCFXTLKSA-N 0 0 304.364 0.862 40 30 DCEBRN O=C(NCc1cn2ccccc2n1)N[C@H]1CCCS(=O)(=O)C1 ZINC000329773497 416190309 /nfs/dbraw/zinc/19/03/09/416190309.db2.gz IAUOGDHXYIEVLM-NSHDSACASA-N 0 0 322.390 0.915 40 30 DCEBRN C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031165478 519295528 /nfs/dbraw/zinc/29/55/28/519295528.db2.gz FLXYFXDZJHWWGW-RDGWLKQMSA-N 0 0 316.394 0.494 40 30 biogenic,in-vitro DCEBRN O=C(NCC/N=C/c1ccccn1)C(=O)NCc1ccccn1 ZINC000068604232 527560065 /nfs/dbraw/zinc/56/00/65/527560065.db2.gz GRMDCECVYZBMPE-GZTJUZNOSA-N 0 0 311.345 0.328 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CNC[C@H]1CCS(=O)(=O)C1 ZINC001547212400 1012575803 /nfs/dbraw/zinc/57/58/03/1012575803.db2.gz JVLVFGAFHOFQEF-BKLZJWBFSA-N 0 0 321.354 0.697 40 30 DCEBRN CCOC(=O)C(=O)/C=C/C1=CN(C(C)=O)[C@H](C(=O)OCC)C1 ZINC000004267935 181089792 /nfs/dbraw/zinc/08/97/92/181089792.db2.gz JAECGRMPMWZVEV-SYTKJHMZSA-N 0 0 309.318 0.743 40 30 DCEBRN Cn1c2nc(N)c(C#N)c(-c3ccccn3)c2c(=O)n(C)c1=O ZINC000020636232 395691275 /nfs/dbraw/zinc/69/12/75/395691275.db2.gz KUPLYZLBZJAKSF-UHFFFAOYSA-N 0 0 308.301 0.148 40 30 DCEBRN CNC(=S)N/N=C/c1ccc(OCC(=O)OC)c(OC)c1 ZINC000008091921 395683977 /nfs/dbraw/zinc/68/39/77/395683977.db2.gz NMFOEXDQXADGQA-VIZOYTHASA-N 0 0 311.363 0.675 40 30 DCEBRN Cc1c(C)[n+]([O-])c2cc(/C=N\N3CCOC3=O)ccc2[n+]1[O-] ZINC000104200961 415624001 /nfs/dbraw/zinc/62/40/01/415624001.db2.gz KVBFWBDOBPFGKR-NVNXTCNLSA-N 0 0 302.290 0.510 40 30 DCEBRN CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000076945567 185059658 /nfs/dbraw/zinc/05/96/58/185059658.db2.gz CGVLVOOFCGWBCS-BJJPWKGXSA-N 0 0 308.440 0.880 40 30 in-vitro DCEBRN CNC(=S)N/N=C(/C=N\NC(=S)NC)c1ccccc1 ZINC000104116894 529954873 /nfs/dbraw/zinc/95/48/73/529954873.db2.gz UACHDAVEYRZWQF-RKMJQWCZSA-N 0 0 308.436 0.564 40 30 DCEBRN CCOc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OCC ZINC000016688403 395690656 /nfs/dbraw/zinc/69/06/56/395690656.db2.gz JCNBYXNAHLHIQM-UHFFFAOYSA-N 0 0 321.297 0.843 40 30 DCEBRN N#CCC(=O)NCc1nnc2n1CCN(Cc1ccco1)C2 ZINC000096058929 395742166 /nfs/dbraw/zinc/74/21/66/395742166.db2.gz HBEBBKZVANEQEJ-UHFFFAOYSA-N 0 0 300.322 0.417 40 30 DCEBRN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1)C(C#N)=C(N)N2 ZINC000008570156 415143709 /nfs/dbraw/zinc/14/37/09/415143709.db2.gz ZTEFRCDGDAERGD-GHMZBOCLSA-N 0 0 309.329 0.358 40 30 DCEBRN C[C@H](NC(=O)/C=C\c1ccco1)C(=O)ON1C(=O)CCC1=O ZINC000330363353 416201315 /nfs/dbraw/zinc/20/13/15/416201315.db2.gz GBWLISUHPZYUSV-WBSSQXGSSA-N 0 0 306.274 0.405 40 30 DCEBRN CCOC(=O)[C@H]1N=C(N=NC(C)C)S[C@@H]1C(=O)OCC ZINC000255188232 416334731 /nfs/dbraw/zinc/33/47/31/416334731.db2.gz JBHPPLSBRAHOPJ-IUCAKERBSA-N 0 0 301.368 0.938 40 30 DCEBRN CC(=O)N1c2ccc(Cl)cc2/C(=N/NC(=S)NN)C1=O ZINC000261828300 416335878 /nfs/dbraw/zinc/33/58/78/416335878.db2.gz KBCUTDZFLYOQBF-DHDCSXOGSA-N 0 0 311.754 0.275 40 30 DCEBRN C=C(C)[C@@H]1CC=C(C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000039026766 262506168 /nfs/dbraw/zinc/50/61/68/262506168.db2.gz IPOIBBMZOXJYFV-QORBILMTSA-N 0 0 314.378 0.104 40 30 biogenic,in-vitro DCEBRN CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@H](O)C=CC2=O)O1 ZINC000005492407 281416913 /nfs/dbraw/zinc/41/69/13/281416913.db2.gz QCBNPKMBZQMLDX-LBELIVKGSA-N 0 0 314.334 0.501 40 30 DCEBRN CC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731960 526395867 /nfs/dbraw/zinc/39/58/67/526395867.db2.gz RDZCHXDLFMVALZ-SNVBAGLBSA-N 0 0 309.238 0.832 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCO ZINC000408707392 526661489 /nfs/dbraw/zinc/66/14/89/526661489.db2.gz ABMIGVGKYRCWRO-UHFFFAOYSA-N 0 0 305.334 0.040 40 30 DCEBRN COC(=O)C(N=Nc1nnc(C)n1N)[C@H](C#N)c1ccccc1 ZINC000005722433 181276935 /nfs/dbraw/zinc/27/69/35/181276935.db2.gz HJKFDIZUKKRJIA-ZJUCDATASA-N 0 0 313.321 0.549 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N/O)[C@@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 ZINC000019324338 182115601 /nfs/dbraw/zinc/11/56/01/182115601.db2.gz RVDDMZVJRQNLED-OGSULWAOSA-N 0 0 323.393 0.915 40 30 DCEBRN [O-][n+]1cc(/C=N/N=C/c2ccc(O)c(O)c2)[n+]([O-])c2ccccc21 ZINC000043761140 183384968 /nfs/dbraw/zinc/38/49/68/183384968.db2.gz PVXYXNDDNXOUTG-YPOGWSRFSA-N 0 0 324.296 0.971 40 30 DCEBRN O=C1O[C@H](CN2CCOCC2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000031261650 395706170 /nfs/dbraw/zinc/70/61/70/395706170.db2.gz YVQVOQKFMFRVGR-DKTFCQPKSA-N 0 0 324.293 0.675 40 30 in-man DCEBRN C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cnc(C)cn3)C[C@H]21 ZINC000096246313 395751402 /nfs/dbraw/zinc/75/14/02/395751402.db2.gz MKIRZHHXAYUKHI-CHWSQXEVSA-N 0 0 302.334 0.023 40 30 DCEBRN CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000101659921 395766110 /nfs/dbraw/zinc/76/61/10/395766110.db2.gz CGVLVOOFCGWBCS-HTOAHKCRSA-N 0 0 308.440 0.880 40 30 in-vitro DCEBRN C=CCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)OCC1=O ZINC000096062154 415576800 /nfs/dbraw/zinc/57/68/00/415576800.db2.gz MEEQHCKFVAVIOD-UHFFFAOYSA-N 0 0 314.407 0.358 40 30 DCEBRN N#CCC(=O)NCc1nnc2n1CCN(Cc1ccsc1)C2 ZINC000096058931 415577763 /nfs/dbraw/zinc/57/77/63/415577763.db2.gz QPXMECALHHXWAG-UHFFFAOYSA-N 0 0 316.390 0.885 40 30 DCEBRN CN1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101318889 415593009 /nfs/dbraw/zinc/59/30/09/415593009.db2.gz PSHXIKNIBICDLQ-PPIUEQTRSA-N 0 0 324.427 0.956 40 30 DCEBRN CN1C(C#N)=N[C@@H]2[C@@H]1C(=O)N(Cc1ccccc1F)C(=O)N2C ZINC000221120088 277022009 /nfs/dbraw/zinc/02/20/09/277022009.db2.gz MZZBHVBEJUXWGC-OLZOCXBDSA-N 0 0 315.308 0.782 40 30 DCEBRN COCc1cc(C)nc(Sc2nnc(C)c(=O)n2N)c1C#N ZINC000006043972 395682913 /nfs/dbraw/zinc/68/29/13/395682913.db2.gz PKPPKHPFJPZPJF-UHFFFAOYSA-N 0 0 318.362 0.533 40 30 DCEBRN C=C1C[C@H](C(=O)OCC)C[C@@]1(C(=O)OCC)S(C)(=O)=O ZINC000096532343 395754249 /nfs/dbraw/zinc/75/42/49/395754249.db2.gz SJHKGPMYFUSJQL-GXFFZTMASA-N 0 0 304.364 0.862 40 30 DCEBRN COc1cc([C@H]2NC(=S)N[C@@H](O)[C@@H]2C#N)cc(OC)c1OC ZINC000004761707 415130881 /nfs/dbraw/zinc/13/08/81/415130881.db2.gz FWMDAOLPUZTDEY-DYLAAIIWSA-N 0 0 323.374 0.689 40 30 DCEBRN N#CCC(=O)NCc1nnc2n1CCN(Cc1cccs1)C2 ZINC000096058930 415574133 /nfs/dbraw/zinc/57/41/33/415574133.db2.gz GOTWGQKVSXDQNE-UHFFFAOYSA-N 0 0 316.390 0.885 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@@]12CCN(c1ncc(C)cn1)C2 ZINC000096076914 415576721 /nfs/dbraw/zinc/57/67/21/415576721.db2.gz ZHODJRGEXIWOBN-INIZCTEOSA-N 0 0 301.394 0.694 40 30 DCEBRN CCc1nnc(NN=Cc2cc([N+](=O)[O-])ccc2Cl)n1N ZINC000408720508 417166544 /nfs/dbraw/zinc/16/65/44/417166544.db2.gz RZIDKYNGDRPFDG-MKMNVTDBSA-N 0 0 309.717 1.562 40 30 DCEBRN C=CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2 ZINC000107771371 277876868 /nfs/dbraw/zinc/87/68/68/277876868.db2.gz NKNCDIQWMMHKMT-KBPBESRZSA-N 0 0 318.439 0.867 40 30 DCEBRN CS(=O)(=O)OC[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1COS(C)(=O)=O ZINC000101045809 295542046 /nfs/dbraw/zinc/54/20/46/295542046.db2.gz MQLZRNXAMAPPFT-BKUVIOGVSA-N 0 0 324.420 0.767 40 30 DCEBRN CCOC(=O)Cn1c(=N)sc2cc(S(C)(=O)=O)ccc21 ZINC000085436300 520902594 /nfs/dbraw/zinc/90/25/94/520902594.db2.gz ZCLYQQFUALCQAB-UHFFFAOYSA-O 0 0 315.396 0.738 40 30 DCEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1 ZINC000035016019 545645147 /nfs/dbraw/zinc/64/51/47/545645147.db2.gz FGJZRMSVFCYGGE-FDYHWXHSSA-N 0 0 300.332 0.227 40 30 DCEBRN CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1 ZINC000005601686 181262224 /nfs/dbraw/zinc/26/22/24/181262224.db2.gz NHRDLBFDEGNFMQ-XFFZJAGNSA-N 0 0 303.343 0.815 40 30 DCEBRN CS(=O)(=O)N1CCC[C@@H]1CNC(=O)N[C@@H]1CCCOC1 ZINC000329321664 533387157 /nfs/dbraw/zinc/38/71/57/533387157.db2.gz GRUOEGVWJRLWGT-GHMZBOCLSA-N 0 0 305.400 0.093 40 30 DCEBRN C=CCNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000008271552 395684300 /nfs/dbraw/zinc/68/43/00/395684300.db2.gz BORLQUMRBQHOBJ-UHFFFAOYSA-N 0 0 314.363 0.284 40 30 DCEBRN C=CCNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000223290992 395854770 /nfs/dbraw/zinc/85/47/70/395854770.db2.gz GOYDZFQLGSBOBA-UHFFFAOYSA-N 0 0 324.358 0.813 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)cc2)C1C(C)=O ZINC000006781018 415132779 /nfs/dbraw/zinc/13/27/79/415132779.db2.gz LBCCQMAUAHRHBK-LBPRGKRZSA-N 0 0 315.289 0.410 40 30 DCEBRN COC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C ZINC000034363008 415184133 /nfs/dbraw/zinc/18/41/33/415184133.db2.gz QXGDJXLJHBZELB-RKDXNWHRSA-N 0 0 323.367 0.514 40 30 DCEBRN C=CCN1CCN(C)C(=O)[C@]12CCN(c1ncc(C)cn1)C2 ZINC000096076913 415576850 /nfs/dbraw/zinc/57/68/50/415576850.db2.gz ZHODJRGEXIWOBN-MRXNPFEDSA-N 0 0 301.394 0.694 40 30 DCEBRN C[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)NCc1ncn(C)n1 ZINC000329243673 288710590 /nfs/dbraw/zinc/71/05/90/288710590.db2.gz TVISLKJMMAMZMA-NEPJUHHUSA-N 0 0 308.386 0.024 40 30 DCEBRN CC(C)(O)/C=C/[C@]1(O)CC2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@@H]1O ZINC001772591180 1157709417 /nfs/dbraw/zinc/70/94/17/1157709417.db2.gz KPKVAUACKDHOFR-JETXNHJQSA-N 0 0 312.362 0.192 40 30 DCEBRN C[C@]12C=C[C@](CO)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000229803886 201850105 /nfs/dbraw/zinc/85/01/05/201850105.db2.gz FDWGAHNJQCATRA-DLTLXFJOSA-N 0 0 310.309 0.754 40 30 DCEBRN CCOC(=O)CNC(=O)c1[nH]nc2c1C(=O)C(Cl)=CC2=O ZINC000004879362 181167695 /nfs/dbraw/zinc/16/76/95/181167695.db2.gz DYUWEVFTPXXCSM-UHFFFAOYSA-N 0 0 311.681 0.204 40 30 DCEBRN COc1ccc2nc(NC3=NCN(CCO)CN3)nc(C)c2c1 ZINC000019330705 182115557 /nfs/dbraw/zinc/11/55/57/182115557.db2.gz WRSVDBSWWJVAIK-UHFFFAOYSA-N 0 0 316.365 0.336 40 30 DCEBRN NC(=N[N+](=O)[O-])NCCC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000031949048 182629749 /nfs/dbraw/zinc/62/97/49/182629749.db2.gz ATCQVZIDQQIBHT-NSHDSACASA-N 0 0 309.326 0.106 40 30 DCEBRN CCOC(=O)C(N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000000368988 395680286 /nfs/dbraw/zinc/68/02/86/395680286.db2.gz DKVVHIKJWVKDHP-RVDMUPIBSA-N 0 0 313.335 0.254 40 30 DCEBRN CC1(C)C(OS(C)(=O)=O)C(C)(C)C1OS(C)(=O)=O ZINC000001680064 395681157 /nfs/dbraw/zinc/68/11/57/395681157.db2.gz QMPWZGOUYVTNTN-UHFFFAOYSA-N 0 0 300.398 0.742 40 30 DCEBRN [O-][N+]1=C2CCC/C(=N\O)[C@@]2(O)[C@@H]2CCCC[C@@]21N1CCOCC1 ZINC000100342325 415592321 /nfs/dbraw/zinc/59/23/21/415592321.db2.gz RVDDMZVJRQNLED-JCVCYMSGSA-N 0 0 323.393 0.915 40 30 DCEBRN CCOC(=O)[C@@H]1N=C(NN=C(C)C)S[C@@H]1C(=O)OCC ZINC000255188230 416334743 /nfs/dbraw/zinc/33/47/43/416334743.db2.gz JBHPPLSBRAHOPJ-BDAKNGLRSA-N 0 0 301.368 0.938 40 30 DCEBRN CS(=O)(=O)OC[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1COS(C)(=O)=O ZINC000001578787 295542035 /nfs/dbraw/zinc/54/20/35/295542035.db2.gz APMIZYLSEZLHRJ-DTIDVZRVSA-N 0 0 310.393 0.377 40 30 DCEBRN C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031165481 519302583 /nfs/dbraw/zinc/30/25/83/519302583.db2.gz FLXYFXDZJHWWGW-VJQRDGCPSA-N 0 0 316.394 0.494 40 30 biogenic,in-vitro DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H](C)O ZINC000408709872 526660484 /nfs/dbraw/zinc/66/04/84/526660484.db2.gz YOLBEIDHRGVFDM-JTQLQIEISA-N 0 0 305.334 0.038 40 30 DCEBRN C#CCN(C)Cc1nc(C2(O)CCN(C3COC3)CC2)cs1 ZINC000225470187 201714196 /nfs/dbraw/zinc/71/41/96/201714196.db2.gz YFZCFPNKDOGFFB-UHFFFAOYSA-N 0 0 321.446 0.890 40 30 biogenic,in-vitro DCEBRN COc1ccc(C=NNc2nc3c(nc[nH]c3=O)[nH]2)c(O)c1 ZINC000006024891 181307180 /nfs/dbraw/zinc/30/71/80/181307180.db2.gz NROSRDJMZIHUOM-FZSIALSZSA-N 0 0 300.278 0.806 40 30 DCEBRN C=CCOC[C@@H]1Cn2ccnc2CN(C(=O)N2CCOCC2)C1 ZINC000096187866 193568619 /nfs/dbraw/zinc/56/86/19/193568619.db2.gz CGVKSLXEUQMZAF-CQSZACIVSA-N 0 0 320.393 0.970 40 30 DCEBRN CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002555636 395681562 /nfs/dbraw/zinc/68/15/62/395681562.db2.gz QFAPUKLCALRPLH-SBJFKYEJSA-N 0 0 306.399 0.554 40 30 DCEBRN CS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3cccc(C#N)n3)CO2)C1 ZINC000096072707 395742994 /nfs/dbraw/zinc/74/29/94/395742994.db2.gz XFPNPFDIXCGOAF-GXTWGEPZSA-N 0 0 322.390 0.558 40 30 DCEBRN C=CCNC(=S)Nc1nc(OC)cc(N2CCOCC2)n1 ZINC000225923522 395864449 /nfs/dbraw/zinc/86/44/49/395864449.db2.gz YHPUUZVSMQACHX-UHFFFAOYSA-N 0 0 309.395 0.794 40 30 DCEBRN C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCOCC1 ZINC000226278315 395865133 /nfs/dbraw/zinc/86/51/33/395865133.db2.gz MMXXTWXVDABTIZ-UHFFFAOYSA-N 0 0 312.329 0.894 40 30 DCEBRN COc1cc([C@H]2NC(=S)N[C@@H](O)[C@H]2C#N)cc(OC)c1OC ZINC000004761698 415130538 /nfs/dbraw/zinc/13/05/38/415130538.db2.gz FWMDAOLPUZTDEY-KDDOJWQBSA-N 0 0 323.374 0.689 40 30 DCEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO ZINC000225639712 262484585 /nfs/dbraw/zinc/48/45/85/262484585.db2.gz VVGQXMRMJBJJBI-MGPQQGTHSA-N 0 0 309.343 0.818 40 30 DCEBRN COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3O[C@H]2[C@@H](O)C=C1 ZINC000014719060 277051416 /nfs/dbraw/zinc/05/14/16/277051416.db2.gz JCHWTVUGTSYUOL-VFZGTOFNSA-N 0 0 318.281 0.229 40 30 biogenic,in-vitro DCEBRN CC(=O)NC1=CC(=O)[C@H]2CC(C)=C3[C@@H](CCS3(=O)=O)[C@H]2C1=O ZINC000103217372 278086576 /nfs/dbraw/zinc/08/65/76/278086576.db2.gz RLZYDTPAYBFXDE-OPQQBVKSSA-N 0 0 323.370 0.503 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCOC ZINC000408708927 526661083 /nfs/dbraw/zinc/66/10/83/526661083.db2.gz NILJULQFAQKUNF-UHFFFAOYSA-N 0 0 305.334 0.304 40 30 DCEBRN O=C1Oc2ccccc2C(=O)C1=CN[C@H]1CCS(=O)(=O)C1 ZINC001547208773 1012577053 /nfs/dbraw/zinc/57/70/53/1012577053.db2.gz FTWPXQHZWFGZMF-MKVDPYIPSA-N 0 0 307.327 0.449 40 30 DCEBRN CC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)N[C@@]1(C)O ZINC000004860768 181164318 /nfs/dbraw/zinc/16/43/18/181164318.db2.gz HSELHAZEJJZANH-XFMPKHEZSA-N 0 0 317.301 0.862 40 30 DCEBRN C#CCN1CCN(C(=S)N/N=C(\C)c2ccccn2)CC1 ZINC000016942072 182065020 /nfs/dbraw/zinc/06/50/20/182065020.db2.gz OGHLKBYOYCGJPR-GHRIWEEISA-N 0 0 301.419 0.931 40 30 DCEBRN C=CCn1c([O-])c(CN2CC[NH+](C)CC2)c(C)c(C#N)c1=O ZINC000019681497 182136853 /nfs/dbraw/zinc/13/68/53/182136853.db2.gz KYRVISBGDLZPDG-UHFFFAOYSA-N 0 0 302.378 0.667 40 30 DCEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nnn(C)n1 ZINC000016136656 395690193 /nfs/dbraw/zinc/69/01/93/395690193.db2.gz WBUQAFKHLUOJHK-WDZFZDKYSA-N 0 0 306.242 0.863 40 30 DCEBRN Cn1c2ncc3c(c2c(=O)n(CC#N)c1=O)CC(C)(C)CC3=O ZINC000022610590 395691934 /nfs/dbraw/zinc/69/19/34/395691934.db2.gz CDNLALFXRNDXHW-UHFFFAOYSA-N 0 0 312.329 0.774 40 30 DCEBRN C=CCOC[C@H]1Cn2ccnc2CN(C(=O)N2CCOCC2)C1 ZINC000096187867 395747823 /nfs/dbraw/zinc/74/78/23/395747823.db2.gz CGVKSLXEUQMZAF-AWEZNQCLSA-N 0 0 320.393 0.970 40 30 DCEBRN CN1C(C#N)=N[C@H]2[C@@H]1C(=O)N(Cc1ccccc1F)C(=O)N2C ZINC000221120200 395849365 /nfs/dbraw/zinc/84/93/65/395849365.db2.gz MZZBHVBEJUXWGC-CHWSQXEVSA-N 0 0 315.308 0.782 40 30 DCEBRN C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@@H](C)OC3=O)C(=O)O2)=N1 ZINC000102631621 415599273 /nfs/dbraw/zinc/59/92/73/415599273.db2.gz HMMLQPYQQYHGSW-TURNYIBQSA-N 0 0 322.386 0.867 40 30 DCEBRN CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000085590876 192516839 /nfs/dbraw/zinc/51/68/39/192516839.db2.gz JDRSMPFHFNXQRB-UYJHQMFVSA-N 0 0 320.426 0.944 40 30 DCEBRN C/C(=N\NC(N)=S)c1ccc(/C(C)=N/NC(N)=S)cc1 ZINC000005883102 181292981 /nfs/dbraw/zinc/29/29/81/181292981.db2.gz IFFLYNGBOLZAGJ-BGPOSVGRSA-N 0 0 308.436 0.801 40 30 DCEBRN COc1ccc(/C=C/C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000006494362 181345796 /nfs/dbraw/zinc/34/57/96/181345796.db2.gz SUNBVJLLZYHBRI-RMKNXTFCSA-N 0 0 315.329 0.571 40 30 DCEBRN CCOc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OCC ZINC000016688400 182057348 /nfs/dbraw/zinc/05/73/48/182057348.db2.gz JCNBYXNAHLHIQM-VGOFMYFVSA-N 0 0 321.297 0.843 40 30 DCEBRN CCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 ZINC000040387077 183059947 /nfs/dbraw/zinc/05/99/47/183059947.db2.gz YSIUFKDEWAXMDW-UHFFFAOYSA-N 0 0 312.395 0.560 40 30 DCEBRN C=CCNC(=O)N1C[C@H]2NS(=O)(=O)c3ccccc3O[C@H]2C1 ZINC000514290135 257215682 /nfs/dbraw/zinc/21/56/82/257215682.db2.gz SJFOUUOGTMHXTN-PWSUYJOCSA-N 0 0 323.374 0.306 40 30 biogenic,in-vitro DCEBRN COCC(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1 ZINC000012224469 395687227 /nfs/dbraw/zinc/68/72/27/395687227.db2.gz OSZZCHIFDQQFGD-UHFFFAOYSA-N 0 0 315.373 0.998 40 30 DCEBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC#N ZINC000096193597 395748367 /nfs/dbraw/zinc/74/83/67/395748367.db2.gz NIDWRELJRYPTQY-UHFFFAOYSA-N 0 0 317.326 0.512 40 30 DCEBRN C=CCn1nnnc1NCc1ccc(OCC(N)=O)c(OC)c1 ZINC000007601833 415139438 /nfs/dbraw/zinc/13/94/38/415139438.db2.gz FRQTTWUXHSYJTO-UHFFFAOYSA-N 0 0 318.337 0.344 40 30 DCEBRN O=C1O[C@@H](CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254518549 416334824 /nfs/dbraw/zinc/33/48/24/416334824.db2.gz YVQVOQKFMFRVGR-NSHDSACASA-N 0 0 324.293 0.675 40 30 DCEBRN Cn1c2nc(N)c(C#N)c([C@H]3CC=CCC3)c2c(=O)n(C)c1=O ZINC000020636241 279322566 /nfs/dbraw/zinc/32/25/66/279322566.db2.gz DWAMOCBPUJYONG-VIFPVBQESA-N 0 0 311.345 0.910 40 30 DCEBRN CCN1CCN(S(=O)(=O)c2ccc(C)cc2)C[C@]1(C#N)CO ZINC000306145470 529150392 /nfs/dbraw/zinc/15/03/92/529150392.db2.gz GBUNLZFCAPFSTJ-OAHLLOKOSA-N 0 0 323.418 0.576 40 30 DCEBRN COC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O ZINC000307761618 546021637 /nfs/dbraw/zinc/02/16/37/546021637.db2.gz QTVPXOXPMNXGRC-QMMMGPOBSA-N 0 0 316.310 0.133 40 30 DCEBRN CN1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101318881 530039421 /nfs/dbraw/zinc/03/94/21/530039421.db2.gz PSHXIKNIBICDLQ-HAPAKHMDSA-N 0 0 324.427 0.956 40 30 DCEBRN COc1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003156340 180987371 /nfs/dbraw/zinc/98/73/71/180987371.db2.gz CXQMIWWOFRXINQ-SNVBAGLBSA-N 0 0 306.361 0.588 40 30 DCEBRN O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)C(CCO)S1 ZINC000006062567 181310118 /nfs/dbraw/zinc/31/01/18/181310118.db2.gz ROFLLGNHBOYVRM-VIFPVBQESA-N 0 0 304.331 0.313 40 30 DCEBRN C=CCNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC ZINC000006282146 181325917 /nfs/dbraw/zinc/32/59/17/181325917.db2.gz XHXNEGQOHRSWFJ-UHFFFAOYSA-N 0 0 312.391 0.926 40 30 DCEBRN COc1cc(C=NNC(N)=N[N+](=O)[O-])cc2sc(=O)oc21 ZINC000016195900 182036405 /nfs/dbraw/zinc/03/64/05/182036405.db2.gz QTHZOEDCHQUMRG-UUILKARUSA-N 0 0 311.279 0.293 40 30 DCEBRN CCCn1c([O-])c(CN2CC[NH+](C)CC2)c(C)c(C#N)c1=O ZINC000019690866 182136864 /nfs/dbraw/zinc/13/68/64/182136864.db2.gz MNABSHHTHSCTJV-UHFFFAOYSA-N 0 0 304.394 0.891 40 30 DCEBRN O=[N+]([O-])c1cccc(S(=O)(=O)O[C@H]2C=CS(=O)(=O)C2)c1 ZINC000003156159 395682233 /nfs/dbraw/zinc/68/22/33/395682233.db2.gz OQENEPSIJMZCGG-VIFPVBQESA-N 0 0 319.316 0.611 40 30 DCEBRN CC(=O)N[C@H]1/C(=N\O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000100053056 395762467 /nfs/dbraw/zinc/76/24/67/395762467.db2.gz PIYCZWMJRKZNLW-YYLMEPJHSA-N 0 0 322.317 0.153 40 30 DCEBRN C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCN(C)CC1 ZINC000019590761 415153610 /nfs/dbraw/zinc/15/36/10/415153610.db2.gz CJVVZDCSMPZLQT-UHFFFAOYSA-N 0 0 312.373 0.800 40 30 DCEBRN C=CCN1CCN(C)C2(CCN(S(=O)(=O)CC)CC2)C1=O ZINC000096050073 415578014 /nfs/dbraw/zinc/57/80/14/415578014.db2.gz BMXGIBHKQOYBCX-UHFFFAOYSA-N 0 0 315.439 0.131 40 30 DCEBRN CCOC(=O)[C@H]1C(=O)C(=O)NC1N=Nc1ccccc1[N+](=O)[O-] ZINC000100998769 415593764 /nfs/dbraw/zinc/59/37/64/415593764.db2.gz CFABOFGVPYOKQB-VIFPVBQESA-N 0 0 320.261 0.198 40 30 DCEBRN CS(=O)(=O)OC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1COS(C)(=O)=O ZINC000100420431 295541971 /nfs/dbraw/zinc/54/19/71/295541971.db2.gz HZSKYVAPSHVKKF-VLEAKVRGSA-N 0 0 312.409 0.601 40 30 DCEBRN CCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 ZINC000019959271 519863886 /nfs/dbraw/zinc/86/38/86/519863886.db2.gz PITFAHSIUWIXEI-UHFFFAOYSA-N 0 0 300.359 0.690 40 30 DCEBRN CCOC(=O)[C@H]1CN(N(C)C)C(=O)C1=NNc1ccccc1 ZINC000100218055 528082576 /nfs/dbraw/zinc/08/25/76/528082576.db2.gz DYTHWVVFVRYBAB-PAXVZKIFSA-N 0 0 304.350 0.953 40 30 DCEBRN CNC(=S)N/N=C(\C)CSC/C(C)=N/NC(=S)NC ZINC000017020337 182068451 /nfs/dbraw/zinc/06/84/51/182068451.db2.gz YMLCXAXRUNYZIT-FNCQTZNRSA-N 0 0 320.513 0.659 40 30 DCEBRN CNC(=O)c1cnc2n1CCN(C(=O)c1cccc(C#N)c1)C2 ZINC000105219153 194086087 /nfs/dbraw/zinc/08/60/87/194086087.db2.gz HTIWVXWVWGGTPL-UHFFFAOYSA-N 0 0 309.329 0.770 40 30 DCEBRN COC(=O)C1=C(C)NC(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000408995200 533268701 /nfs/dbraw/zinc/26/87/01/533268701.db2.gz ATXUBSCMQZWJAK-GHXNOFRVSA-N 0 0 316.313 0.511 40 30 DCEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO ZINC000225639744 395862383 /nfs/dbraw/zinc/86/23/83/395862383.db2.gz VVGQXMRMJBJJBI-HZSPNIEDSA-N 0 0 309.343 0.818 40 30 DCEBRN CN1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 ZINC000256048374 396033502 /nfs/dbraw/zinc/03/35/02/396033502.db2.gz SNXBYRFHYJEVTQ-UHFFFAOYSA-N 0 0 313.321 0.799 40 30 DCEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO ZINC000225639769 416327803 /nfs/dbraw/zinc/32/78/03/416327803.db2.gz VVGQXMRMJBJJBI-BFHYXJOUSA-N 0 0 309.343 0.818 40 30 DCEBRN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)ON1C(=O)CCC1=O ZINC000329788114 336081861 /nfs/dbraw/zinc/08/18/61/336081861.db2.gz OFTZQKVFCWJWHL-NSHDSACASA-N 0 0 317.301 0.351 40 30 DCEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@@H](CC)CO ZINC000408709600 526661555 /nfs/dbraw/zinc/66/15/55/526661555.db2.gz UVPFMWWKPWSVFR-NSHDSACASA-N 0 0 319.361 0.428 40 30 DCEBRN COC(=O)C1=Nc2nnnn2[C@H](c2cccnc2)C1C(C)=O ZINC000006416832 181340190 /nfs/dbraw/zinc/34/01/90/181340190.db2.gz OHWVVJUGUFFNFD-LLVKDONJSA-N 0 0 300.278 0.099 40 30 DCEBRN Cn1cc(CN2CCc3c(c(COCC#N)nn3C)C2)cn1 ZINC000096084901 395743915 /nfs/dbraw/zinc/74/39/15/395743915.db2.gz VQRHVYXLBZQYQL-UHFFFAOYSA-N 0 0 300.366 0.752 40 30 DCEBRN C=CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 ZINC000225954625 395864394 /nfs/dbraw/zinc/86/43/94/395864394.db2.gz JLLOFSIXCZXBCZ-ZDUSSCGKSA-N 0 0 312.391 0.978 40 30 DCEBRN Cn1c(N=NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004894860 415131390 /nfs/dbraw/zinc/13/13/90/415131390.db2.gz XAFNRWWAYMGCJQ-AUWJEWJLSA-N 0 0 302.294 0.010 40 30 DCEBRN COc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OC(C)C ZINC000100951260 415593718 /nfs/dbraw/zinc/59/37/18/415593718.db2.gz BXCACVNBDLGTJU-NSIKDUERSA-N 0 0 321.297 0.842 40 30 DCEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccn1)OC ZINC000000813473 180834525 /nfs/dbraw/zinc/83/45/25/180834525.db2.gz ZELNEDXZGBHEEM-CYBMUJFWSA-N 0 0 306.318 0.985 40 30 DCEBRN CN1c2ccccc2[C@](O)(C2=C3OCOC3=CC(=O)C2=O)C1=O ZINC000005766473 283266723 /nfs/dbraw/zinc/26/67/23/283266723.db2.gz SKPLEUZCJFLHNG-INIZCTEOSA-N 0 0 313.265 0.145 40 30 DCEBRN C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000006202954 181319080 /nfs/dbraw/zinc/31/90/80/181319080.db2.gz JOIOZEQMIBZAQT-UHFFFAOYSA-N 0 0 312.391 0.926 40 30 DCEBRN COc1ccc(OC)c(NN=C2C(C)=NN(C(N)=S)C2=O)c1 ZINC000016925824 182064663 /nfs/dbraw/zinc/06/46/63/182064663.db2.gz GDJCHUQXOHLXAZ-WJDWOHSUSA-N 0 0 321.362 0.933 40 30 DCEBRN C=CCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O ZINC000013763989 395688927 /nfs/dbraw/zinc/68/89/27/395688927.db2.gz LNEZRLXAIAJLMI-HZPDHXFCSA-N 0 0 301.298 0.366 40 30 DCEBRN CS(=O)(=O)OC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1COS(C)(=O)=O ZINC000001556124 395681048 /nfs/dbraw/zinc/68/10/48/395681048.db2.gz HZSKYVAPSHVKKF-DTIDVZRVSA-N 0 0 312.409 0.601 40 30 DCEBRN C=CCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C ZINC000113947488 395832293 /nfs/dbraw/zinc/83/22/93/395832293.db2.gz BOGIEBVSBQQIEA-UHFFFAOYSA-N 0 0 315.370 0.741 40 30 DCEBRN N#Cc1cccc(C(=O)N[C@@H]2[C@@H](c3cccnc3)C[C@@H](O)[C@H]2O)c1 ZINC000077261808 396216309 /nfs/dbraw/zinc/21/63/09/396216309.db2.gz SWOLSGPHXLIAPL-QBPKDAKJSA-N 0 0 323.352 0.961 40 30 biogenic,in-vitro DCEBRN CN(C)c1ccc(/C=N/n2nnnc2N)cc1Br ZINC000005328754 415134585 /nfs/dbraw/zinc/13/45/85/415134585.db2.gz FORMAZOCBFHUAB-AWNIVKPZSA-N 0 0 310.159 0.966 40 30 DCEBRN CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3C[C@@H](OS(C)(=O)=O)C1C23 ZINC000101139057 415593111 /nfs/dbraw/zinc/59/31/11/415593111.db2.gz SEXBKQSVCJOHKI-AJNFLOCTSA-N 0 0 322.404 0.518 40 30 DCEBRN C#CC(=Nc1ccccc1N)c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000002546676 275715489 /nfs/dbraw/zinc/71/54/89/275715489.db2.gz NYAYLDQIKQCFAJ-VCHYOVAHSA-N 0 0 322.328 0.297 40 30 DCEBRN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)C(C#N)=C(N)N2 ZINC000008570157 294175157 /nfs/dbraw/zinc/17/51/57/294175157.db2.gz ZTEFRCDGDAERGD-MNOVXSKESA-N 0 0 309.329 0.358 40 30 DCEBRN N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](O)CO[C@@H]32)cc1 ZINC000003841767 294932937 /nfs/dbraw/zinc/93/29/37/294932937.db2.gz GCASBJFEEMKBTM-UMSGYPCISA-N 0 0 305.359 0.372 40 30 biogenic,in-vitro DCEBRN N#C[C@]12C=C[C@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000045070660 332294735 /nfs/dbraw/zinc/29/47/35/332294735.db2.gz WREBPHQLKCHKIM-SZOQZIPDSA-N 0 0 304.309 0.946 40 30 DCEBRN O=C(CN1CCCC1)Nc1nc2c(s1)C(=O)CC(O)(O)C2 ZINC000032117928 526960302 /nfs/dbraw/zinc/96/03/02/526960302.db2.gz KNZANXIAOIZLDP-UHFFFAOYSA-N 0 0 311.363 0.637 40 30 DCEBRN