smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2c3cc([O-])c(O)cc3C(=O)CN2C)cc(OC)c1OC ZINC000024219173 539727990 /nfs/dbraw/zinc/72/79/90/539727990.db2.gz SHFRVRFNJKKHIO-GOSISDBHSA-N -1 1 359.378 2.341 40 10 FECBMM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1cc(O)c([O-])cc1O ZINC000016740692 539636744 /nfs/dbraw/zinc/63/67/44/539636744.db2.gz GRKUABFXPCAFCK-OAHLLOKOSA-N -1 1 360.318 2.305 40 10 FECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OC(C)C ZINC000005644273 204219892 /nfs/dbraw/zinc/21/98/92/204219892.db2.gz OGMODHMMRIOABS-UHFFFAOYSA-N -1 1 354.815 2.050 40 10 FECBMM CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)C(=O)[N-]C1=S ZINC000409390310 570756015 /nfs/dbraw/zinc/75/60/15/570756015.db2.gz CJMGWRZMGUXPAD-RVDMUPIBSA-N -1 1 373.478 2.332 40 10 FECBMM O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000016427993 539631954 /nfs/dbraw/zinc/63/19/54/539631954.db2.gz OBOTXQZIHDIZSF-JYRVWZFOSA-N -1 1 359.725 2.415 40 10 FECBMM CCCCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000107784042 543278197 /nfs/dbraw/zinc/27/81/97/543278197.db2.gz OJEFGWAOLWDZEL-UHFFFAOYSA-N -1 1 367.199 2.377 40 10 FECBMM CCCCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000107784042 543278200 /nfs/dbraw/zinc/27/82/00/543278200.db2.gz OJEFGWAOLWDZEL-UHFFFAOYSA-N -1 1 367.199 2.377 40 10 FECBMM Cc1cccc(COc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408864904 570693936 /nfs/dbraw/zinc/69/39/36/570693936.db2.gz AYSLEJJLHXXDGA-UHFFFAOYSA-N -1 1 352.415 2.488 40 10 FECBMM Cc1cc(N2CCOCC2)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000034890424 539978356 /nfs/dbraw/zinc/97/83/56/539978356.db2.gz UEAFGDOZSBHRMJ-RGEXLXHISA-N -1 1 363.417 2.293 40 10 FECBMM CCN1C(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000409391427 570755878 /nfs/dbraw/zinc/75/58/78/570755878.db2.gz JGJGDVQULMZOFW-GXDHUFHOSA-N -1 1 370.390 2.032 40 10 FECBMM CCOc1cc(Cl)c(C=C2C(=O)[N-]C(=S)N(CC)C2=O)cc1OC ZINC000409393267 263556092 /nfs/dbraw/zinc/55/60/92/263556092.db2.gz WQLIUBOURVTSDM-UXBLZVDNSA-N -1 1 368.842 2.394 40 10 FECBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc(F)c1 ZINC000408913960 558690101 /nfs/dbraw/zinc/69/01/01/558690101.db2.gz WIYMSCFVBCWJSX-OVCLIPMQSA-N -1 1 357.410 2.490 40 10 FECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000408891437 570695218 /nfs/dbraw/zinc/69/52/18/570695218.db2.gz QMGBDOAKLIGTKN-UHFFFAOYSA-N -1 1 356.378 2.319 40 10 FECBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NN(c2ccccc2)C1=O ZINC000059475185 540865040 /nfs/dbraw/zinc/86/50/40/540865040.db2.gz TZHJJOLHWDBFGX-ATVHPVEESA-N -1 1 360.373 2.348 40 10 FECBMM COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(Cc2cccc(F)c2)c1 ZINC000408876700 570694780 /nfs/dbraw/zinc/69/47/80/570694780.db2.gz QBPIEVLEBOXPHL-UHFFFAOYSA-N -1 1 354.337 2.175 40 10 FECBMM COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(Cc2cccc(F)c2)c1 ZINC000408876700 570694782 /nfs/dbraw/zinc/69/47/82/570694782.db2.gz QBPIEVLEBOXPHL-UHFFFAOYSA-N -1 1 354.337 2.175 40 10 FECBMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccsc3)C(=O)NC2=S)cc1 ZINC000409195058 570738490 /nfs/dbraw/zinc/73/84/90/570738490.db2.gz SRIDFHAPKPUFHU-KPKJPENVSA-N -1 1 358.400 2.278 40 10 FECBMM CC(C)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br ZINC000408867438 263503369 /nfs/dbraw/zinc/50/33/69/263503369.db2.gz MJFOZVXIMBUTEX-UHFFFAOYSA-N -1 1 369.240 2.151 40 10 FECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OC(C)C ZINC000408878350 570694562 /nfs/dbraw/zinc/69/45/62/570694562.db2.gz AACSGRAFWUTGMM-UHFFFAOYSA-N -1 1 368.842 2.440 40 10 FECBMM Cc1nn(-c2ccc(C)c(C)c2)c(C)c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409003008 570711697 /nfs/dbraw/zinc/71/16/97/570711697.db2.gz YAMLHBMJUPIGTE-UHFFFAOYSA-N -1 1 354.435 2.020 40 10 FECBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(Cc2ccccc2F)c1 ZINC000408870556 570694336 /nfs/dbraw/zinc/69/43/36/570694336.db2.gz TUDDRDCRVKJLAC-UHFFFAOYSA-N -1 1 370.405 2.339 40 10 FECBMM Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000409192703 570738166 /nfs/dbraw/zinc/73/81/66/570738166.db2.gz ZEZQJRGCSSXDOF-MDWZMJQESA-N -1 1 356.359 2.118 40 10 FECBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)OC ZINC000409346861 570752052 /nfs/dbraw/zinc/75/20/52/570752052.db2.gz OPGZSARLIFVSGE-GHXNOFRVSA-N -1 1 353.421 2.126 40 10 FECBMM O=C1[N-]C(=S)S/C1=C/c1cc(I)ccc1O ZINC000001505082 539342194 /nfs/dbraw/zinc/34/21/94/539342194.db2.gz NFRBZAVYFPQDSN-XBXARRHUSA-N -1 1 363.201 2.486 40 10 FECBMM O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408963038 263510542 /nfs/dbraw/zinc/51/05/42/263510542.db2.gz LTKZWELTPBLVTK-XYOKQWHBSA-N -1 1 369.358 2.132 40 10 FECBMM COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(Cc2ccccc2F)c1 ZINC000408874249 570694136 /nfs/dbraw/zinc/69/41/36/570694136.db2.gz AOJHKSSGQLZPGW-UHFFFAOYSA-N -1 1 354.337 2.175 40 10 FECBMM COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(Cc2ccccc2F)c1 ZINC000408874249 570694138 /nfs/dbraw/zinc/69/41/38/570694138.db2.gz AOJHKSSGQLZPGW-UHFFFAOYSA-N -1 1 354.337 2.175 40 10 FECBMM O=C([O-])c1ccc(N2C(=O)/C(=C/C=C/c3ccco3)C(=O)NC2=S)cc1 ZINC000409194642 570738497 /nfs/dbraw/zinc/73/84/97/570738497.db2.gz QKMJYEKJFTZTTM-GSPDUGTFSA-N -1 1 368.370 2.365 40 10 FECBMM Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)o1 ZINC000408913750 558689818 /nfs/dbraw/zinc/68/98/18/558689818.db2.gz NNPLSUFKXBYAKK-MDWZMJQESA-N -1 1 371.374 2.420 40 10 FECBMM O=C([O-])COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000108063553 543282360 /nfs/dbraw/zinc/28/23/60/543282360.db2.gz CIEDUOSPACFTNN-JYRVWZFOSA-N -1 1 372.764 2.265 40 10 FECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000408940470 570701675 /nfs/dbraw/zinc/70/16/75/570701675.db2.gz UQTKVIMYDMAKNC-UHFFFAOYSA-N -1 1 365.336 2.410 40 10 FECBMM COc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1OCc1ccccc1 ZINC000113859931 263452034 /nfs/dbraw/zinc/45/20/34/263452034.db2.gz ZPCSJEXLZMWEHD-UHFFFAOYSA-N -1 1 368.414 2.189 40 10 FECBMM CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)c(F)c2)C(=O)[N-]C1=S ZINC000409392062 263555653 /nfs/dbraw/zinc/55/56/53/263555653.db2.gz NQSYTAGJKMEMTL-JLHYYAGUSA-N -1 1 361.442 2.463 40 10 FECBMM CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)cc1OC ZINC000409393756 570756417 /nfs/dbraw/zinc/75/64/17/570756417.db2.gz ZZABGINQRBQCFS-UXBLZVDNSA-N -1 1 368.842 2.394 40 10 FECBMM O=C([O-])c1ccc(NC=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000016401123 211161331 /nfs/dbraw/zinc/16/13/31/211161331.db2.gz OQJNVRPPBAREKS-GXDHUFHOSA-N -1 1 357.366 2.092 40 10 FECBMM CCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC ZINC000002773286 210074963 /nfs/dbraw/zinc/07/49/63/210074963.db2.gz SZXZHUKGOVXBOK-UHFFFAOYSA-N -1 1 368.842 2.442 40 10 FECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Cc1cccc(F)c1 ZINC000408879144 570694540 /nfs/dbraw/zinc/69/45/40/570694540.db2.gz BVGSBOYQXLINOH-UHFFFAOYSA-N -1 1 370.405 2.339 40 10 FECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(CC)C2=O)c(Cl)cc1OC ZINC000409392028 570755763 /nfs/dbraw/zinc/75/57/63/570755763.db2.gz NDJJNRKYRWSSRT-UXBLZVDNSA-N -1 1 368.842 2.394 40 10 FECBMM COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3cncnc3N)no2)c(O)c1 ZINC000035426070 539982403 /nfs/dbraw/zinc/98/24/03/539982403.db2.gz VUQKZAPFSGKMOA-AWEZNQCLSA-N -1 1 368.397 2.160 40 10 biogenic,in-vitro FECBMM Cc1ccc(N2NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1C ZINC000016312078 211159276 /nfs/dbraw/zinc/15/92/76/211159276.db2.gz DVZWUMZLZBYLSE-OQLLNIDSSA-N -1 1 353.334 2.379 40 10 FECBMM O=c1[n-]c(-c2ccccn2)nc2c1CCN(Cc1ccc(O)c(O)c1)C2 ZINC000019402318 220255958 /nfs/dbraw/zinc/25/59/58/220255958.db2.gz IANGUMHSKQPDBX-UHFFFAOYSA-N -1 1 350.378 2.214 40 10 FECBMM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1cc(O)c([O-])cc1O ZINC000016740693 220192522 /nfs/dbraw/zinc/19/25/22/220192522.db2.gz GRKUABFXPCAFCK-HNNXBMFYSA-N -1 1 360.318 2.305 40 10 FECBMM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1Cl ZINC000408995559 558690031 /nfs/dbraw/zinc/69/00/31/558690031.db2.gz AYPLCYGRCDANIP-UHFFFAOYSA-N -1 1 360.709 2.048 40 10 FECBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Cc1ccccc1F ZINC000408872158 570694416 /nfs/dbraw/zinc/69/44/16/570694416.db2.gz ADRKLRSBLXTFMX-UHFFFAOYSA-N -1 1 370.405 2.339 40 10 FECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC ZINC000096193613 222070394 /nfs/dbraw/zinc/07/03/94/222070394.db2.gz QWBTTZPTUFSNPP-UHFFFAOYSA-N -1 1 354.815 2.052 40 10 FECBMM Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c([N+](=O)[O-])c1 ZINC000005745041 263342993 /nfs/dbraw/zinc/34/29/93/263342993.db2.gz CCBUIAQDSGOUCT-UHFFFAOYSA-N -1 1 357.347 2.078 40 10 FECBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCc2ccccc2)c1 ZINC000408865033 570693785 /nfs/dbraw/zinc/69/37/85/570693785.db2.gz AEZRYBIXUUYNSV-UHFFFAOYSA-N -1 1 368.414 2.189 40 10 FECBMM CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2F)C(=O)[N-]C1=S ZINC000409392181 570756084 /nfs/dbraw/zinc/75/60/84/570756084.db2.gz NUGQCQSJIOCQCQ-GXDHUFHOSA-N -1 1 361.442 2.463 40 10 FECBMM NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)cc1 ZINC000016429448 539631538 /nfs/dbraw/zinc/63/15/38/539631538.db2.gz BRDCNBLXZOZMDS-GHXNOFRVSA-N -1 1 366.445 2.083 40 10 FECBMM CCOc1cc(N(CC)CC)ccc1C=C1C(=O)N(c2nn[n-]n2)N=C1C ZINC000034087006 539976176 /nfs/dbraw/zinc/97/61/76/539976176.db2.gz POUPBRUMWZTQIQ-XNTDXEJSSA-N -1 1 369.429 2.251 40 10 FECBMM CCOc1cc(Cl)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000408911676 570698526 /nfs/dbraw/zinc/69/85/26/570698526.db2.gz BXFZCBYBTUKXJN-WEVVVXLNSA-N -1 1 354.815 2.004 40 10 FECBMM COc1cc([C@H]2c3cc([O-])c(O)cc3C(=O)CN2C)cc(OC)c1OC ZINC000024219166 539728505 /nfs/dbraw/zinc/72/85/05/539728505.db2.gz SHFRVRFNJKKHIO-SFHVURJKSA-N -1 1 359.378 2.341 40 10 FECBMM CC(=O)Oc1cc(N(C)C)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000034765451 539977962 /nfs/dbraw/zinc/97/79/62/539977962.db2.gz BYQLPDSLAFRFIZ-BOPFTXTBSA-N -1 1 365.389 2.139 40 10 FECBMM O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000038186931 539998232 /nfs/dbraw/zinc/99/82/32/539998232.db2.gz WSXGAKHSSSONDI-IZZDOVSWSA-N -1 1 357.278 2.396 40 10 FECBMM COc1cc(C=C2C(=O)N(c3nc(C)cc(=O)[n-]3)N=C2C)cc(Cl)c1O ZINC000008462296 204331996 /nfs/dbraw/zinc/33/19/96/204331996.db2.gz JZLRSZLIXVCUCV-VZUCSPMQSA-N -1 1 374.784 2.252 40 10 FECBMM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21 ZINC000059182164 540863645 /nfs/dbraw/zinc/86/36/45/540863645.db2.gz HHDFKPLZOIUALH-MDWZMJQESA-N -1 1 371.418 2.301 40 10 FECBMM Cc1cccc(C(=O)Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)c1 ZINC000003032172 204073871 /nfs/dbraw/zinc/07/38/71/204073871.db2.gz RJTHVBMHFGERQB-UHFFFAOYSA-N -1 1 366.398 2.129 40 10 FECBMM CCN1C(=O)/C(=C/c2cc(Br)ccc2OC)C(=O)[N-]C1=S ZINC000409392039 263555815 /nfs/dbraw/zinc/55/58/15/263555815.db2.gz NGWJCEBYUYCGJQ-JXMROGBWSA-N -1 1 369.240 2.104 40 10 FECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OC ZINC000408914618 558689793 /nfs/dbraw/zinc/68/97/93/558689793.db2.gz RIRQPHMOXSUJAF-WEVVVXLNSA-N -1 1 354.815 2.004 40 10 FECBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OC(C)C ZINC000408805129 558689829 /nfs/dbraw/zinc/68/98/29/558689829.db2.gz IOPDXFHLTFXCGK-UHFFFAOYSA-N -1 1 352.774 2.275 40 10 FECBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OC(C)C ZINC000408805129 558689831 /nfs/dbraw/zinc/68/98/31/558689831.db2.gz IOPDXFHLTFXCGK-UHFFFAOYSA-N -1 1 352.774 2.275 40 10 FECBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000005750014 263343147 /nfs/dbraw/zinc/34/31/47/263343147.db2.gz KUNPNMGRMWQUMU-UHFFFAOYSA-N -1 1 356.378 2.319 40 10 FECBMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000001084645 539338307 /nfs/dbraw/zinc/33/83/07/539338307.db2.gz GNTYHOAPSXKMBV-WUXMJOGZSA-N -1 1 356.384 2.319 40 10 FECBMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCC ZINC000408912717 558690091 /nfs/dbraw/zinc/69/00/91/558690091.db2.gz RSKSPOFBTPCPHE-UXBLZVDNSA-N -1 1 368.842 2.394 40 10 FECBMM Cc1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1 ZINC000059305913 540864424 /nfs/dbraw/zinc/86/44/24/540864424.db2.gz AGTNOBZHXVKQQI-UHFFFAOYSA-N -1 1 352.415 2.488 40 10 FECBMM CNS(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000016160775 539628415 /nfs/dbraw/zinc/62/84/15/539628415.db2.gz ZFEANDFLEKWTMZ-ATVHPVEESA-N -1 1 370.434 2.313 40 10 FECBMM Cc1c(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cccc1[N+](=O)[O-] ZINC000040973387 209213460 /nfs/dbraw/zinc/21/34/60/209213460.db2.gz DNRZWBHDJDBVBE-UHFFFAOYSA-N -1 1 357.347 2.078 40 10 FECBMM CCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408803942 558689907 /nfs/dbraw/zinc/68/99/07/558689907.db2.gz VCEFOJDEGIIWSZ-UHFFFAOYSA-N -1 1 352.774 2.277 40 10 FECBMM CCCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000408803942 558689909 /nfs/dbraw/zinc/68/99/09/558689909.db2.gz VCEFOJDEGIIWSZ-UHFFFAOYSA-N -1 1 352.774 2.277 40 10 FECBMM CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000408917223 558689697 /nfs/dbraw/zinc/68/96/97/558689697.db2.gz PINXLZFTXHUZAU-WEVVVXLNSA-N -1 1 354.815 2.004 40 10 FECBMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(Cc2cccc(F)c2)c1 ZINC000408874400 570694343 /nfs/dbraw/zinc/69/43/43/570694343.db2.gz AZUDKCFYRPZQKZ-UHFFFAOYSA-N -1 1 370.405 2.339 40 10 FECBMM 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