smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)CCSC(=S)NCc1ccccc1 ZINC000016699652 356445097 /nfs/dbraw/zinc/44/50/97/356445097.db2.gz IKWQMRWZVMIOCC-UHFFFAOYSA-N 0 1 254.380 1.670 40 10 CDCBMN CN1c2ccccc2[C@]2(C1=O)[C@H](C([O-])=C[N+]#N)C2(C)C ZINC000585262467 538450194 /nfs/dbraw/zinc/45/01/94/538450194.db2.gz VPZZDVZEUSNJQO-IUODEOHRSA-N 0 1 269.304 1.427 40 10 CDCBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(C)c2C)C1=O ZINC000000555355 364196452 /nfs/dbraw/zinc/19/64/52/364196452.db2.gz DVUVZTSATULJHK-YRNVUSSQSA-N 0 1 275.308 1.964 40 10 CDCBMN O=C1NC(=O)C(=Cc2cccc(Cl)c2Cl)C(=O)N1 ZINC000016383867 280278822 /nfs/dbraw/zinc/27/88/22/280278822.db2.gz FPLWWEZUWNRVJL-UHFFFAOYSA-N 0 1 285.086 1.743 40 10 CDCBMN CCCn1ccc(CNCc2ccc(O)cc2O)n1 ZINC000256054044 190005196 /nfs/dbraw/zinc/00/51/96/190005196.db2.gz USWQLSWRYSQYHN-UHFFFAOYSA-N 0 1 261.325 1.994 40 10 CDCBMN CCN(CC)c1ccc(/C=C2/NC(=O)NC2=O)c(OC)c1 ZINC000000176928 364091645 /nfs/dbraw/zinc/09/16/45/364091645.db2.gz WBJSGYLUILWDEM-XYOKQWHBSA-N 0 1 289.335 1.722 40 10 CDCBMN CC[C@@H](C)Oc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000408604125 356020970 /nfs/dbraw/zinc/02/09/70/356020970.db2.gz SSSKRYCLJBQBOV-SECBINFHSA-N 0 1 288.303 1.613 40 10 CDCBMN Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1 ZINC000409196859 261147492 /nfs/dbraw/zinc/14/74/92/261147492.db2.gz YGKVQHYDMGDGIM-WQLSENKSSA-N 0 1 288.303 1.992 40 10 CDCBMN COc1ccc(N2CCN[C@H](C(=O)NC3CCC3)C2)cc1 ZINC000257330451 362587080 /nfs/dbraw/zinc/58/70/80/362587080.db2.gz XOMKSEGWSIYGCX-HNNXBMFYSA-N 0 1 289.379 1.142 40 10 CDCBMN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)o1 ZINC000109042024 348758614 /nfs/dbraw/zinc/75/86/14/348758614.db2.gz AOBULCMDPILPJF-RAXLEYEMSA-N 0 1 297.314 1.807 40 10 CDCBMN CCCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000038084944 174096333 /nfs/dbraw/zinc/09/63/33/174096333.db2.gz GZZFNCOIEWPSGB-AWEZNQCLSA-N 0 1 282.409 1.668 40 10 CDCBMN O=C1NC(=O)/C(=C\c2ccc(N3CCCCC3)cc2)N1 ZINC000000565620 355916819 /nfs/dbraw/zinc/91/68/19/355916819.db2.gz SMADEFCDVZIWCN-JLHYYAGUSA-N 0 1 271.320 1.857 40 10 CDCBMN Cn1cccc1/C=C1/C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000000555244 294374775 /nfs/dbraw/zinc/37/47/75/294374775.db2.gz RQZXAZDUVOAGNU-XFXZXTDPSA-N 0 1 287.319 1.430 40 10 CDCBMN CN(C)c1ccc(/C=C/C=C2/NC(=O)NC2=O)cc1 ZINC000409048439 363868965 /nfs/dbraw/zinc/86/89/65/363868965.db2.gz SYEIBSDQMSMFTK-ZDHPXMGNSA-N 0 1 257.293 1.489 40 10 CDCBMN CN1c2ccccc2[C@]2(C1=O)[C@@H](C([O-])=C[N+]#N)C2(C)C ZINC000585262468 342250037 /nfs/dbraw/zinc/25/00/37/342250037.db2.gz VPZZDVZEUSNJQO-SWLSCSKDSA-N 0 1 269.304 1.427 40 10 CDCBMN Cc1nc2c(nc1C)C(=O)c1cc(O)ccc1C2=O ZINC000001578297 293416817 /nfs/dbraw/zinc/41/68/17/293416817.db2.gz LNNCEWVRJMDXSI-UHFFFAOYSA-N 0 1 254.245 1.574 40 10 CDCBMN CCCCN1C(=O)NC(=O)C(=CNC2CC2)C1=O ZINC000103111210 1174675204 /nfs/dbraw/zinc/67/52/04/1174675204.db2.gz WWGFMBSWMPVEMD-CLFYSBASSA-N 0 1 251.286 1.341 40 10 CDCBMN COC1=CC(=[NH+][N-]n2cnnc2)C=C([N+](=O)[O-])C1=O ZINC000004839116 170027380 /nfs/dbraw/zinc/02/73/80/170027380.db2.gz JMZYSCMSUXOTBM-OUKQBFOZSA-N 0 1 264.201 1.448 40 10 CDCBMN COc1cc2c(c(O)c1OC)[C@@H](C)N(C)C[C@H]2O ZINC000003847418 356011117 /nfs/dbraw/zinc/01/11/17/356011117.db2.gz PNXVZPCYRRIPLQ-VXNVDRBHSA-N 0 1 253.298 1.449 40 10 CDCBMN O=C1NC(=O)C(=Cc2ccccc2Br)C(=O)N1 ZINC000001621512 296356456 /nfs/dbraw/zinc/35/64/56/296356456.db2.gz RKGKIGKAOFHESE-UHFFFAOYSA-N 0 1 295.092 1.199 40 10 CDCBMN CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)c(OC)c1 ZINC000016678447 356444783 /nfs/dbraw/zinc/44/47/83/356444783.db2.gz WBJSGYLUILWDEM-WQLSENKSSA-N 0 1 289.335 1.722 40 10 CDCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000016488405 260099092 /nfs/dbraw/zinc/09/90/92/260099092.db2.gz JFXARNDAJHAFJH-UVTDQMKNSA-N 0 1 280.283 1.854 40 10 CDCBMN CN1CCN(c2ccc(CNC(=O)C3CC3)cc2)CC1 ZINC000049740609 260205517 /nfs/dbraw/zinc/20/55/17/260205517.db2.gz VZWXFIXPVZEJGK-UHFFFAOYSA-N 0 1 273.380 1.465 40 10 CDCBMN COc1ccccc1N=Nc1c(N)nc(N)[n-]c1=O ZINC000018009096 356464371 /nfs/dbraw/zinc/46/43/71/356464371.db2.gz VYXFYDDSTDLTRI-WUKNDPDISA-N 0 1 260.257 1.358 40 10 CDCBMN CC(C)CN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419898 364819593 /nfs/dbraw/zinc/81/95/93/364819593.db2.gz AHWWAIRNUSPCDS-OAHLLOKOSA-N 0 1 296.436 1.914 40 10 CDCBMN COc1cc2c(c(O)c1OC)[C@H](C)N(C)C[C@@H]2O ZINC000003847421 356011324 /nfs/dbraw/zinc/01/13/24/356011324.db2.gz PNXVZPCYRRIPLQ-CBAPKCEASA-N 0 1 253.298 1.449 40 10 CDCBMN O=C1NC(=O)C(=Cc2ccc(Cl)s2)C(=O)N1 ZINC000001097184 364278819 /nfs/dbraw/zinc/27/88/19/364278819.db2.gz JAXAXFBPOOXCBV-UHFFFAOYSA-N 0 1 256.670 1.151 40 10 CDCBMN CCN1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000045886054 391673679 /nfs/dbraw/zinc/67/36/79/391673679.db2.gz RUUXPCRLSSLETJ-UHFFFAOYSA-N 0 1 265.313 1.745 40 10 CDCBMN CC(C)CN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419897 364819104 /nfs/dbraw/zinc/81/91/04/364819104.db2.gz AHWWAIRNUSPCDS-HNNXBMFYSA-N 0 1 296.436 1.914 40 10 CDCBMN COc1cc2c(c(O)c1OC)[C@H](C)N(C)C[C@H]2O ZINC000003847419 356011017 /nfs/dbraw/zinc/01/10/17/356011017.db2.gz PNXVZPCYRRIPLQ-IONNQARKSA-N 0 1 253.298 1.449 40 10 CDCBMN COc1ccc(N2CCN[C@@H](C(=O)NC3CCC3)C2)cc1 ZINC000257330452 362587045 /nfs/dbraw/zinc/58/70/45/362587045.db2.gz XOMKSEGWSIYGCX-OAHLLOKOSA-N 0 1 289.379 1.142 40 10 CDCBMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccncc1 ZINC000059475183 392018619 /nfs/dbraw/zinc/01/86/19/392018619.db2.gz YYUOVUUUHJCUHE-JLHYYAGUSA-N 0 1 265.272 1.543 40 10 CDCBMN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNn1cnnc1 ZINC000005339910 170087939 /nfs/dbraw/zinc/08/79/39/170087939.db2.gz YCFYUSLMLQANGY-QPEQYQDCSA-N 0 1 282.307 1.437 40 10 CDCBMN O=C1NC(=O)C(=Cc2ccc(N3CCCCC3)cc2)C(=O)N1 ZINC000005899014 134659222 /nfs/dbraw/zinc/65/92/22/134659222.db2.gz CFADYLQGZUJZIU-UHFFFAOYSA-N 0 1 299.330 1.426 40 10 CDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccccc1 ZINC000083324776 260189403 /nfs/dbraw/zinc/18/94/03/260189403.db2.gz CQTCLHBZPNMZDM-UKTHLTGXSA-N 0 1 296.282 1.942 40 10 CDCBMN CCN1C(=O)NC(=O)/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000005656332 279249341 /nfs/dbraw/zinc/24/93/41/279249341.db2.gz FMZFMHNBMRUXPT-FMIVXFBMSA-N 0 1 287.319 1.234 40 10 CDCBMN CCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000049740606 326975413 /nfs/dbraw/zinc/97/54/13/326975413.db2.gz ZYXIAKHSGARDBH-UHFFFAOYSA-N 0 1 261.369 1.465 40 10 CDCBMN CCCCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547091 355979855 /nfs/dbraw/zinc/97/98/55/355979855.db2.gz UKHPTRLDSBGSCR-FLIBITNWSA-N 0 1 291.307 1.132 40 10 CDCBMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1O ZINC000001764539 355951371 /nfs/dbraw/zinc/95/13/71/355951371.db2.gz CAAFDHKQRXOTLT-JLHYYAGUSA-N 0 1 280.283 1.854 40 10 CDCBMN CN1C(=O)NC(=O)C(=CNc2ccc(F)c(Cl)c2)C1=O ZINC000408534113 355961203 /nfs/dbraw/zinc/96/12/03/355961203.db2.gz UWFOUHSKVNTYNN-FNORWQNLSA-N 0 1 297.673 1.483 40 10 CDCBMN O=C1O[C@@H](c2ccc(Cl)c(Cl)c2)C(=O)C1=O ZINC000001588566 390139902 /nfs/dbraw/zinc/13/99/02/390139902.db2.gz JVYWQBPTNQQOIK-VIFPVBQESA-N 0 1 259.044 1.730 40 10 CDCBMN CN1C(=O)NC(=O)C(=CNc2ccc3ccccc3c2)C1=O ZINC000408530590 355955724 /nfs/dbraw/zinc/95/57/24/355955724.db2.gz JHJRCNPFELRTLE-UKTHLTGXSA-N 0 1 295.298 1.844 40 10 CDCBMN CCn1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c2ccccc21 ZINC000000526520 1173790886 /nfs/dbraw/zinc/79/08/86/1173790886.db2.gz HVWRELDFXRVTJN-WQLSENKSSA-N 0 1 297.314 1.753 40 10 CDCBMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C([O-])=C[N+]#N ZINC000102285196 364108039 /nfs/dbraw/zinc/10/80/39/364108039.db2.gz RCMYIGTVOBGQJW-LBPRGKRZSA-N 0 1 289.335 1.992 40 10 CDCBMN O=C1NC(=NCCO)SC1=Cc1ccc(F)cc1 ZINC000256055460 190005606 /nfs/dbraw/zinc/00/56/06/190005606.db2.gz HTZPLKODKOIZJB-YFHOEESVSA-N 0 1 266.297 1.378 40 10 CDCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccnc1 ZINC000059194192 262387025 /nfs/dbraw/zinc/38/70/25/262387025.db2.gz GJVQVGFQZLOHBJ-LCYFTJDESA-N 0 1 265.272 1.543 40 10 CDCBMN CC1=NN(c2cccc(C)c2)C(=O)/C1=C\N1CCN(C)CC1 ZINC000408528981 355954776 /nfs/dbraw/zinc/95/47/76/355954776.db2.gz GPDAYKSGHJZDFO-VBKFSLOCSA-N 0 1 298.390 1.849 40 10 CDCBMN CC(C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000049740608 260205587 /nfs/dbraw/zinc/20/55/87/260205587.db2.gz GTRRLCUUEZTCQO-UHFFFAOYSA-N 0 1 275.396 1.711 40 10 CDCBMN Cc1cc(N2CCCC2)c(F)cc1/C=C1/NC(=O)NC1=O ZINC000006792604 348757421 /nfs/dbraw/zinc/75/74/21/348757421.db2.gz CBKGOAPGRORXKV-XYOKQWHBSA-N 0 1 289.310 1.915 40 10 CDCBMN CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000013122391 170533496 /nfs/dbraw/zinc/53/34/96/170533496.db2.gz QSFFDFDTLWXQFV-XFXZXTDPSA-N 0 1 259.309 1.713 40 10 CDCBMN COc1cc2c(c(O)c1OC)[C@@H](C)N(C)C[C@@H]2O ZINC000003847420 356011349 /nfs/dbraw/zinc/01/13/49/356011349.db2.gz PNXVZPCYRRIPLQ-APPZFPTMSA-N 0 1 253.298 1.449 40 10 CDCBMN COc1ccccc1C=C1C(C)=NN(c2nn[nH]n2)C1=O ZINC000016160989 356432890 /nfs/dbraw/zinc/43/28/90/356432890.db2.gz MVVQXAGBUMZGDK-YFHOEESVSA-N 0 1 284.279 1.014 40 10 CDCBMN CCOc1ccccc1C=C1C(=O)N(c2nn[nH]n2)N=C1C ZINC000016693350 356445612 /nfs/dbraw/zinc/44/56/12/356445612.db2.gz XCMXEVSMGRSBJS-DHZHZOJOSA-N 0 1 298.306 1.405 40 10 CDCBMN Oc1ccc(O)c([C@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000016385588 373172620 /nfs/dbraw/zinc/17/26/20/373172620.db2.gz UCQLTDVDMQFCOR-HNNXBMFYSA-N 0 1 273.288 1.744 40 10 CDCBMN O=C1NC(=O)C(=Cc2ccc(C(F)(F)F)cc2)C(=O)N1 ZINC000003141418 296356299 /nfs/dbraw/zinc/35/62/99/296356299.db2.gz DAGARAXLFIEMDA-UHFFFAOYSA-N 0 1 284.193 1.455 40 10 CDCBMN Cc1cc(N2CCCC2)ccc1C=C1C(=O)NC(=O)NC1=O ZINC000408961959 390971005 /nfs/dbraw/zinc/97/10/05/390971005.db2.gz WANMSBSTLCVCMJ-UHFFFAOYSA-N 0 1 299.330 1.345 40 10 CDCBMN [NH2+]=C1SCCN1CC(=O)c1ccc([O-])c(O)c1 ZINC000005749394 170136678 /nfs/dbraw/zinc/13/66/78/170136678.db2.gz CWFYNLZIQFUZPL-UHFFFAOYSA-N 0 1 252.295 1.264 40 10 CDCBMN CCCNC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000049740678 260205503 /nfs/dbraw/zinc/20/55/03/260205503.db2.gz HZFWAQXAVOOJCC-UHFFFAOYSA-N 0 1 290.411 1.648 40 10 CDCBMN CC1=NN(c2ccccc2)C(=O)C1=CNn1cnnc1 ZINC000100930975 276187075 /nfs/dbraw/zinc/18/70/75/276187075.db2.gz KYXRDQUEBUMDKU-GHXNOFRVSA-N 0 1 268.280 1.128 40 10 CDCBMN CSCC[C@@H](NC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000169432951 539082340 /nfs/dbraw/zinc/08/23/40/539082340.db2.gz XNGHBTCJCONBSA-MRVPVSSYSA-N 0 1 273.358 1.503 40 10 CDCBMN CCN(Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422804 364836999 /nfs/dbraw/zinc/83/69/99/364836999.db2.gz WNNDXAZNSIMXIM-CQSZACIVSA-N 0 1 282.409 1.668 40 10 CDCBMN CN1CC[NH+](Cc2ccc3cccnc3c2[O-])CC1 ZINC000019791719 374792077 /nfs/dbraw/zinc/79/20/77/374792077.db2.gz SWOPEPLRMZXGPF-UHFFFAOYSA-N 0 1 257.337 1.688 40 10 CDCBMN Oc1ccc(O)c([C@@H]2NCCc3cc(O)c(O)cc32)c1 ZINC000016385585 326850098 /nfs/dbraw/zinc/85/00/98/326850098.db2.gz UCQLTDVDMQFCOR-OAHLLOKOSA-N 0 1 273.288 1.744 40 10 CDCBMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNC1CC1 ZINC000103120513 1174675385 /nfs/dbraw/zinc/67/53/85/1174675385.db2.gz UUJPQFOQILGPNN-RAXLEYEMSA-N 0 1 299.330 1.784 40 10 CDCBMN CC[C@H](C)Oc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000408604126 356021293 /nfs/dbraw/zinc/02/12/93/356021293.db2.gz SSSKRYCLJBQBOV-VIFPVBQESA-N 0 1 288.303 1.613 40 10 CDCBMN O=[N+]([O-])c1ccc2c(c1)[n+]([O-])c1[nH]c3ccccc3c1[n+]2[O-] ZINC000004758315 285145784 /nfs/dbraw/zinc/14/57/84/285145784.db2.gz JNEKWFOKPUDSCD-UHFFFAOYSA-N 0 1 296.242 1.649 40 10 CDCBMN Cc1nn(C)c(C)c1CN1CCN(c2ccc(N)cc2)CC1 ZINC000012394782 356680525 /nfs/dbraw/zinc/68/05/25/356680525.db2.gz WMKWSQQRVXFWEW-UHFFFAOYSA-N 0 1 299.422 1.941 40 10 CDCBMN O=C1NC(=O)C(=Cc2ccc3c4c(cccc42)CC3)C(=O)N1 ZINC000408764105 284858785 /nfs/dbraw/zinc/85/87/85/284858785.db2.gz RQFIQUXQZDLJGC-UHFFFAOYSA-N 0 1 292.294 1.688 40 10 CDCBMN Oc1ccc(CNCc2ccn(C(F)F)n2)c(O)c1 ZINC000256053316 190004933 /nfs/dbraw/zinc/00/49/33/190004933.db2.gz QYSJPUGEGNIZLO-UHFFFAOYSA-N 0 1 269.251 1.979 40 10 CDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccco1 ZINC000006557456 170213434 /nfs/dbraw/zinc/21/34/34/170213434.db2.gz FNDMBWGHASKADA-YRNVUSSQSA-N 0 1 286.243 1.535 40 10 CDCBMN CN1c2ccccc2[C@@]2(C1=O)[C@H](C([O-])=C[N+]#N)C2(C)C ZINC000585262466 538450226 /nfs/dbraw/zinc/45/02/26/538450226.db2.gz VPZZDVZEUSNJQO-DOMZBBRYSA-N 0 1 269.304 1.427 40 10 CDCBMN O=Cc1cc(O)c(O)c([C@H]2NC(=O)c3c2cccc3O)c1 ZINC000514287873 390882269 /nfs/dbraw/zinc/88/22/69/390882269.db2.gz FUOMAJGQXWPKJT-ZDUSSCGKSA-N 0 1 285.255 1.449 40 10 biogenic,in-vitro CDCBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1ccco1 ZINC000409195498 261147745 /nfs/dbraw/zinc/14/77/45/261147745.db2.gz QBYRJSRHNUGGCU-FLIBITNWSA-N 0 1 274.276 1.684 40 10 CDCBMN O=C1NC(=NCCO)SC1=Cc1ccc(Cl)cc1 ZINC000256055888 190006073 /nfs/dbraw/zinc/00/60/73/190006073.db2.gz XXACSUCCYUIZRU-YFHOEESVSA-N 0 1 282.752 1.892 40 10 CDCBMN Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1O)C2 ZINC000072373667 176385157 /nfs/dbraw/zinc/38/51/57/176385157.db2.gz JRZPYBLQDHMKSS-UHFFFAOYSA-N 0 1 271.320 1.342 40 10 CDCBMN CCOc1cc(C=O)cc(CN2CCOCC2)c1O ZINC000616576695 358728227 /nfs/dbraw/zinc/72/82/27/358728227.db2.gz YFYKOOMCKSUBMQ-UHFFFAOYSA-N 0 1 265.309 1.436 40 10 CDCBMN CC(C)(C)NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547070 277149318 /nfs/dbraw/zinc/14/93/18/277149318.db2.gz MXYHVUVEFZCVLY-YFHOEESVSA-N 0 1 291.307 1.130 40 10 CDCBMN Nc1nc2[nH]c(N=Nc3ccccc3)nc2c(=O)[nH]1 ZINC000018140551 295369434 /nfs/dbraw/zinc/36/94/34/295369434.db2.gz NPENGZXGYSJPLZ-ISLYRVAYSA-N 0 1 255.241 1.644 40 10 CDCBMN O=C1c2ccc(O)cc2C(=O)c2c(O)ccc(O)c21 ZINC000005699361 285015994 /nfs/dbraw/zinc/01/59/94/285015994.db2.gz FDXKFCSGFMVEEG-UHFFFAOYSA-N 0 1 256.213 1.579 40 10 in-vitro CDCBMN O=Cc1cc(O)c(O)c([C@@H]2NC(=O)c3c2cccc3O)c1 ZINC000514287868 390882129 /nfs/dbraw/zinc/88/21/29/390882129.db2.gz FUOMAJGQXWPKJT-CYBMUJFWSA-N 0 1 285.255 1.449 40 10 biogenic,in-vitro CDCBMN Oc1ccc(CNCc2ccn(CCF)n2)c(O)c1 ZINC000256050602 526344702 /nfs/dbraw/zinc/34/47/02/526344702.db2.gz FRTZXCUADXBCRB-UHFFFAOYSA-N 0 1 265.288 1.554 40 10 CDCBMN CCNC=C1C(=O)NC(=S)N(c2ccccc2C)C1=O ZINC000006419637 356073285 /nfs/dbraw/zinc/07/32/85/356073285.db2.gz ZXGXGBWUFXANPP-CSKARUKUSA-N 0 1 289.360 1.236 40 10 CDCBMN NC1=NC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(N)=N1 ZINC000104125361 358947060 /nfs/dbraw/zinc/94/70/60/358947060.db2.gz WMHSUGGIRYVCBR-NXVVXOECSA-N 0 1 275.228 1.670 40 10 CDCBMN Cc1cc(/C=C2/NC(=O)NC2=O)ccc1N1CCCC1 ZINC000000533108 301035462 /nfs/dbraw/zinc/03/54/62/301035462.db2.gz GDWWCFAEIKTHGI-FMIVXFBMSA-N 0 1 271.320 1.776 40 10 CDCBMN Cc1cc(N2CCCC2)ccc1/C=C1\NC(=O)NC1=O ZINC000032101833 280547712 /nfs/dbraw/zinc/54/77/12/280547712.db2.gz VNPKOPDPVQAVJD-LCYFTJDESA-N 0 1 271.320 1.776 40 10 CDCBMN CCN(Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575422799 364838062 /nfs/dbraw/zinc/83/80/62/364838062.db2.gz WNNDXAZNSIMXIM-AWEZNQCLSA-N 0 1 282.409 1.668 40 10 CDCBMN CCCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408941638 363710363 /nfs/dbraw/zinc/71/03/63/363710363.db2.gz XLWDNRXRYDHBQM-UHFFFAOYSA-N 0 1 274.276 1.225 40 10 CDCBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNC1CC1 ZINC000103228636 1174678726 /nfs/dbraw/zinc/67/87/26/1174678726.db2.gz AQSTVUAQQJLKJB-FLIBITNWSA-N 0 1 287.344 1.482 40 10 CDCBMN Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O ZINC000005461939 278736238 /nfs/dbraw/zinc/73/62/38/278736238.db2.gz VWDXGKUTGQJJHJ-UHFFFAOYSA-N 0 1 286.239 1.593 40 10 biogenic,in-vitro CDCBMN CN1c2ccccc2[C@@]2(C1=O)[C@@H](C([O-])=C[N+]#N)C2(C)C ZINC000585262469 342250162 /nfs/dbraw/zinc/25/01/62/342250162.db2.gz VPZZDVZEUSNJQO-WFASDCNBSA-N 0 1 269.304 1.427 40 10 CDCBMN NC1=NC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(N)=N1 ZINC000016952171 356449202 /nfs/dbraw/zinc/44/92/02/356449202.db2.gz WMHSUGGIRYVCBR-FOCLMDBBSA-N 0 1 275.228 1.670 40 10 CDCBMN CCOc1cc(Cl)cc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408876717 363632355 /nfs/dbraw/zinc/63/23/55/363632355.db2.gz QIUQAPSZNJQWGI-UHFFFAOYSA-N 0 1 294.694 1.488 40 10 CDCBMN Cc1ccc(NC=C2C(=O)NC(=O)N(C)C2=O)cc1Cl ZINC000408532990 355961193 /nfs/dbraw/zinc/96/11/93/355961193.db2.gz NPWQMCZFEPLGSG-RMKNXTFCSA-N 0 1 293.710 1.652 40 10 CDCBMN Oc1ccc(CNCc2ccn(CC(F)F)n2)c(O)c1 ZINC000256052083 526344502 /nfs/dbraw/zinc/34/45/02/526344502.db2.gz LWHDCUULWYMLSR-UHFFFAOYSA-N 0 1 283.278 1.849 40 10 CDCBMN CCCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000038084943 174096187 /nfs/dbraw/zinc/09/61/87/174096187.db2.gz GZZFNCOIEWPSGB-CQSZACIVSA-N 0 1 282.409 1.668 40 10 CDCBMN Cc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)n1 ZINC000113834223 534575621 /nfs/dbraw/zinc/57/56/21/534575621.db2.gz GLUICISLFNHJHM-GXDHUFHOSA-N 0 1 279.299 1.851 40 10 CDCBMN CSCC[C@H](NC(=O)OC(C)(C)C)C([O-])=C[N+]#N ZINC000104840611 186027914 /nfs/dbraw/zinc/02/79/14/186027914.db2.gz XNGHBTCJCONBSA-QMMMGPOBSA-N 0 1 273.358 1.503 40 10 CDCBMN O=C1O[C@H](c2ccc(Cl)c(Cl)c2)C(=O)C1=O ZINC000005567474 170114013 /nfs/dbraw/zinc/11/40/13/170114013.db2.gz JVYWQBPTNQQOIK-SECBINFHSA-N 0 1 259.044 1.730 40 10 CDCBMN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1 ZINC000016385753 356437867 /nfs/dbraw/zinc/43/78/67/356437867.db2.gz WZOYBTMIMDOBIN-UHFFFAOYSA-N 0 1 295.638 1.838 40 10 CDCBMN O=C1c2ccccc2C(=O)c2c(O)c(O)c(O)cc21 ZINC000004098647 280332045 /nfs/dbraw/zinc/33/20/45/280332045.db2.gz AHKDJQYHVWSRLT-UHFFFAOYSA-N 0 1 256.213 1.579 40 10 biogenic,in-vitro CDCBMN