smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000003126277 355993844 /nfs/dbraw/zinc/99/38/44/355993844.db2.gz WGJWHKHJFLIAEM-JTQLQIEISA-N -1 3 255.339 1.688 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2F)S1 ZINC000006195792 170181936 /nfs/dbraw/zinc/18/19/36/170181936.db2.gz QBTWANXVVFDKRJ-UXBLZVDNSA-N -1 3 264.281 1.932 50 10 CDCAHM [O-]c1ccccc1C(N1CCOCC1)N1CCOCC1 ZINC000019321733 356814948 /nfs/dbraw/zinc/81/49/48/356814948.db2.gz FPGCNELEVRCISV-UHFFFAOYSA-N -1 3 278.352 1.055 50 10 CDCAHM [O-]c1ccc(-c2cncnc2)cc1CN1CCOCC1 ZINC000020453268 171208182 /nfs/dbraw/zinc/20/81/82/171208182.db2.gz HVBHEZNIPNHKDI-UHFFFAOYSA-N -1 3 271.320 1.681 50 10 CDCAHM O=C(NC1Cc2ccccc2C1)c1cccc(O)c1[O-] ZINC000193163770 393246196 /nfs/dbraw/zinc/24/61/96/393246196.db2.gz RXHKVVYGICTJNC-UHFFFAOYSA-N -1 3 269.300 1.995 50 10 CDCAHM Nc1ccc([N-]S(=O)(=O)c2cccc(N)c2)cc1 ZINC000003877709 725391582 /nfs/dbraw/zinc/39/15/82/725391582.db2.gz PUHDSOZVRXUARQ-UHFFFAOYSA-N -1 3 263.322 1.652 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S1 ZINC000004819688 170022649 /nfs/dbraw/zinc/02/26/49/170022649.db2.gz GKVJGCUIEQANDY-UXBLZVDNSA-N -1 3 291.288 1.701 50 10 CDCAHM CNC(=O)C(C)(C)N(C)Cc1cc(F)ccc1[O-] ZINC000067643089 357616931 /nfs/dbraw/zinc/61/69/31/357616931.db2.gz DPAAZIXQLYENMK-UHFFFAOYSA-N -1 3 254.305 1.488 50 10 CDCAHM Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000000453727 355912876 /nfs/dbraw/zinc/91/28/76/355912876.db2.gz NTQCONSUJVLCLR-UHFFFAOYSA-N -1 3 254.245 1.945 50 10 CDCAHM N=C1Nc2nc3ccccc3n2[C@@H](c2ccccc2[O-])N1 ZINC000000530931 274943283 /nfs/dbraw/zinc/94/32/83/274943283.db2.gz IOMOCKOZFKEAHD-ZDUSSCGKSA-N -1 3 279.303 1.838 50 10 CDCAHM CN1C(=O)[C@@H](N=Nc2ccc([O-])cc2)N(C)C1=S ZINC000008417195 170335556 /nfs/dbraw/zinc/33/55/56/170335556.db2.gz XICAICSZKMKRGM-XRNDOFNESA-N -1 3 264.310 1.491 50 10 CDCAHM Cc1cnccc1CNC(=O)c1cccc(O)c1[O-] ZINC000189337980 377243351 /nfs/dbraw/zinc/24/33/51/377243351.db2.gz RPUWVBSHJIYMKR-UHFFFAOYSA-N -1 3 258.277 1.731 50 10 CDCAHM Cc1nnc2n1N=C(c1ccc(O)c([O-])c1)CS2 ZINC000027028464 356703182 /nfs/dbraw/zinc/70/31/82/356703182.db2.gz SZEADTMASTVIKX-UHFFFAOYSA-N -1 3 262.294 1.356 50 10 CDCAHM O=[N+]([O-])c1ccc([O-])c(CN2CCC[C@@H](O)C2)c1 ZINC000004988263 900889727 /nfs/dbraw/zinc/88/97/27/900889727.db2.gz VVOIIVAXZCUBLV-LLVKDONJSA-N -1 3 252.270 1.257 50 10 CDCAHM N=C1Nc2nc3ccccc3n2[C@@H](c2cccc(O)c2[O-])N1 ZINC000007125931 362838383 /nfs/dbraw/zinc/83/83/83/362838383.db2.gz ICQVOLGJBKKXGV-ZDUSSCGKSA-N -1 3 295.302 1.544 50 10 CDCAHM CC1=CC2=NC(=O)/C(=C\c3ccc([O-])cc3)C(=N)N2O1 ZINC000032968146 356830501 /nfs/dbraw/zinc/83/05/01/356830501.db2.gz BULSPILGAVKAOU-XUDKLWNCSA-N -1 3 269.260 1.843 50 10 CDCAHM CO[C@]12ON[C@@H](c3ccccc3[O-])[C@@H]1N1CCC2CC1 ZINC000038549730 174146467 /nfs/dbraw/zinc/14/64/67/174146467.db2.gz NQZFTYQRBZFXFE-SOUVJXGZSA-N -1 3 276.336 1.405 50 10 biogenic CDCAHM O=[N+]([O-])c1ccc([O-])c([C@@H]2NCCc3nc[nH]c32)c1 ZINC000003177558 363108728 /nfs/dbraw/zinc/10/87/28/363108728.db2.gz XSYRXNLUTRAMMS-NSHDSACASA-N -1 3 260.253 1.259 50 10 CDCAHM Cc1ccc(-c2nc(-c3cnn(C)c3)no2)c([O-])c1O ZINC000097165657 397981966 /nfs/dbraw/zinc/98/19/66/397981966.db2.gz NEFRKJYJCCUKOJ-UHFFFAOYSA-N -1 3 272.264 1.857 50 10 CDCAHM COc1ccc(N2CCN(CCC(=O)[O-])CC2)cc1 ZINC000004943280 277909052 /nfs/dbraw/zinc/90/90/52/277909052.db2.gz MMWILMADDKBVRB-UHFFFAOYSA-N -1 3 264.325 1.292 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 ZINC000005668720 278086563 /nfs/dbraw/zinc/08/65/63/278086563.db2.gz GQJWKQIILWYXOF-VZUCSPMQSA-N -1 3 290.300 1.522 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C/N2CCCCC2)S1 ZINC000030783294 356753484 /nfs/dbraw/zinc/75/34/84/356753484.db2.gz HWODASHKPGNKIO-CLFYSBASSA-N -1 3 253.327 1.079 50 10 CDCAHM C[C@@H](c1cnn(C)c1)N(C)C(=O)c1ccc([O-])c(O)c1 ZINC000097235376 358050482 /nfs/dbraw/zinc/05/04/82/358050482.db2.gz BWTDVJPBUOKGPJ-VIFPVBQESA-N -1 3 275.308 1.665 50 10 CDCAHM COc1ccc(C=C2C(=O)NC(=O)[N-]C2=S)c(OC)c1 ZINC000031942767 375855096 /nfs/dbraw/zinc/85/50/96/375855096.db2.gz BYSBWNHNUZRNDZ-UITAMQMPSA-N -1 3 292.316 1.458 50 10 CDCAHM N=C1Nc2nc3ccccc3n2[C@H](c2cccc(O)c2[O-])N1 ZINC000007125921 362839077 /nfs/dbraw/zinc/83/90/77/362839077.db2.gz ICQVOLGJBKKXGV-CYBMUJFWSA-N -1 3 295.302 1.544 50 10 CDCAHM COc1cc(NS(C)(=O)=O)cc(Br)c1[O-] ZINC000000368678 359625929 /nfs/dbraw/zinc/62/59/29/359625929.db2.gz JLNSYKDTFMPTHV-UHFFFAOYSA-N -1 3 296.142 1.535 50 10 CDCAHM [O-]c1ccc(Cl)cc1C1=Nn2cnnc2SC1 ZINC000019808777 348745327 /nfs/dbraw/zinc/74/53/27/348745327.db2.gz LKTYWKLNBZLJKQ-UHFFFAOYSA-N -1 3 266.713 1.995 50 10 CDCAHM O=[N+]([O-])c1ccc([O-])c(CN2CCC[C@H](O)C2)c1 ZINC000004988259 789789054 /nfs/dbraw/zinc/78/90/54/789789054.db2.gz VVOIIVAXZCUBLV-NSHDSACASA-N -1 3 252.270 1.257 50 10 CDCAHM CSCC[C@@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC000003126278 355993755 /nfs/dbraw/zinc/99/37/55/355993755.db2.gz WGJWHKHJFLIAEM-SNVBAGLBSA-N -1 3 255.339 1.688 50 10 CDCAHM COCc1[n-][nH]c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000095921749 185032076 /nfs/dbraw/zinc/03/20/76/185032076.db2.gz MNSCMXYCZZVDBG-UXBLZVDNSA-N -1 3 265.700 1.768 50 10 CDCAHM C[C@H](c1cnn(C)c1)N(C)C(=O)c1ccc([O-])c(O)c1 ZINC000097235377 358050434 /nfs/dbraw/zinc/05/04/34/358050434.db2.gz BWTDVJPBUOKGPJ-SECBINFHSA-N -1 3 275.308 1.665 50 10 CDCAHM CN1CCN(Cc2cc(-c3ncccn3)ccc2[O-])CC1 ZINC000019771054 374786378 /nfs/dbraw/zinc/78/63/78/374786378.db2.gz FOMBIOZBYVJKRE-UHFFFAOYSA-N -1 3 284.363 1.597 50 10 CDCAHM O=CN1CCN(Cc2cc(-c3ccccn3)ccc2[O-])CC1 ZINC000019741407 356499474 /nfs/dbraw/zinc/49/94/74/356499474.db2.gz HXTDMEIKQKBMQM-UHFFFAOYSA-N -1 3 297.358 1.728 50 10 CDCAHM COC[C@H](C)N=C1NN=C(c2ccc(O)cc2[O-])CS1 ZINC000007141248 170268705 /nfs/dbraw/zinc/26/87/05/170268705.db2.gz PCKNXHQNHBHUIO-QMMMGPOBSA-N -1 3 295.364 1.529 50 10 CDCAHM CO[C@]12ON[C@H](c3ccccc3[O-])[C@@H]1N1CCC2CC1 ZINC000038549734 174146668 /nfs/dbraw/zinc/14/66/68/174146668.db2.gz NQZFTYQRBZFXFE-QLFBSQMISA-N -1 3 276.336 1.405 50 10 biogenic CDCAHM CCc1nn(C)cc1CNC(=O)c1ccc(C)c(O)c1[O-] ZINC000097079811 357943965 /nfs/dbraw/zinc/94/39/65/357943965.db2.gz AVVOYOYJNFJSNW-UHFFFAOYSA-N -1 3 289.335 1.632 50 10 CDCAHM [O-]c1ccc(Br)cc1CNn1cnnc1 ZINC000002231969 372577516 /nfs/dbraw/zinc/57/75/16/372577516.db2.gz TVJLPFJHWBJWBX-UHFFFAOYSA-N -1 3 269.102 1.490 50 10 CDCAHM COc1cccc([C@H]2NC[C@H](C(=O)[O-])S2)c1O ZINC000000097615 355885776 /nfs/dbraw/zinc/88/57/76/355885776.db2.gz CGGSVBVRMVVMDI-SCZZXKLOSA-N -1 3 255.295 1.189 50 10 CDCAHM COc1cc([N+](=O)[O-])cc(CN2CCC[C@H](O)C2)c1[O-] ZINC000004985851 170049017 /nfs/dbraw/zinc/04/90/17/170049017.db2.gz SZTSSYSRPNZFKZ-NSHDSACASA-N -1 3 282.296 1.266 50 10 CDCAHM O=C(C=C1NO[C@@H](c2ccccc2[O-])N1)N1CCCC1 ZINC000000138604 355891011 /nfs/dbraw/zinc/89/10/11/355891011.db2.gz NTZRGLHJTGNHQR-AWEZNQCLSA-N -1 3 275.308 1.337 50 10 CDCAHM COC(=O)c1cc2cc(OC)c(O)c([O-])c2c(=O)c(O)c1 ZINC000004784722 170016898 /nfs/dbraw/zinc/01/68/98/170016898.db2.gz SJWDPQWJAGOLBQ-UHFFFAOYSA-N -1 3 292.243 1.112 50 10 CDCAHM COC(=O)c1cc2cc(OC)c(O)c(=O)c-2c([O-])c(O)c1 ZINC000004784722 170016900 /nfs/dbraw/zinc/01/69/00/170016900.db2.gz SJWDPQWJAGOLBQ-UHFFFAOYSA-N -1 3 292.243 1.112 50 10 CDCAHM CN1C(=O)[C@H](N=Nc2ccc([O-])cc2)N(C)C1=S ZINC000252636356 392247537 /nfs/dbraw/zinc/24/75/37/392247537.db2.gz XICAICSZKMKRGM-SECBINFHSA-N -1 3 264.310 1.491 50 10 CDCAHM COC(=O)c1cc2ccc(O)c([O-])c2c(=O)c(O)c1 ZINC000003198921 375582370 /nfs/dbraw/zinc/58/23/70/375582370.db2.gz DQWQITFUWFBXON-UHFFFAOYSA-N -1 3 262.217 1.103 50 10 in-vitro CDCAHM COC(=O)c1cc2ccc(O)c(=O)c-2c([O-])c(O)c1 ZINC000003198921 375582375 /nfs/dbraw/zinc/58/23/75/375582375.db2.gz DQWQITFUWFBXON-UHFFFAOYSA-N -1 3 262.217 1.103 50 10 in-vitro CDCAHM O=C1N=C(N2CCOCC2)S/C1=C\c1ccc([O-])cc1 ZINC000012588771 296355092 /nfs/dbraw/zinc/35/50/92/296355092.db2.gz YKKQRGBWSSRCED-XFXZXTDPSA-N -1 3 290.344 1.695 50 10 CDCAHM C[C@@H]1CCCN(c2ccc(CNC(=O)c3c[n-]nn3)cc2)C1 ZINC000072163964 567902630 /nfs/dbraw/zinc/90/26/30/567902630.db2.gz MBVXEHCNPIZORJ-GFCCVEGCSA-N -1 3 299.378 1.971 50 10 CDCAHM C[C@@H]1CCCN(c2ccc(CNC(=O)c3cnn[n-]3)cc2)C1 ZINC000072163964 567902632 /nfs/dbraw/zinc/90/26/32/567902632.db2.gz MBVXEHCNPIZORJ-GFCCVEGCSA-N -1 3 299.378 1.971 50 10 CDCAHM C[C@@H]1CCCN(c2ccc(CNC(=O)c3cn[n-]n3)cc2)C1 ZINC000072163964 567902634 /nfs/dbraw/zinc/90/26/34/567902634.db2.gz MBVXEHCNPIZORJ-GFCCVEGCSA-N -1 3 299.378 1.971 50 10 CDCAHM N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(O)cc2[O-])N1 ZINC000007125457 344846095 /nfs/dbraw/zinc/84/60/95/344846095.db2.gz WDBOQLIUERZLRQ-ZDUSSCGKSA-N -1 3 295.302 1.544 50 10 CDCAHM O=C(NCc1ccn2ccnc2c1)c1cccc(O)c1[O-] ZINC000193135116 393233105 /nfs/dbraw/zinc/23/31/05/393233105.db2.gz WVGRJJJINMQSGO-UHFFFAOYSA-N -1 3 283.287 1.676 50 10 CDCAHM COCc1[n-][nH]c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000100334967 358827918 /nfs/dbraw/zinc/82/79/18/358827918.db2.gz MNSCMXYCZZVDBG-POHAHGRESA-N -1 3 265.700 1.768 50 10 CDCAHM [O-]c1ccc(Cl)cc1CN1CCN(CCO)CC1 ZINC000023282116 356639134 /nfs/dbraw/zinc/63/91/34/356639134.db2.gz STDKVZGRVOWGAL-UHFFFAOYSA-N -1 3 270.760 1.156 50 10 CDCAHM Nc1ccc([O-])c2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O ZINC000005331441 363295356 /nfs/dbraw/zinc/29/53/56/363295356.db2.gz LSXMQZYWXAOVJR-UHFFFAOYSA-N -1 3 284.227 1.658 50 10 CDCAHM CCOc1ccccc1C(=O)[N-]N1C(=O)CSC1=S ZINC000013961154 356368654 /nfs/dbraw/zinc/36/86/54/356368654.db2.gz VZFBKQCUAXTUDW-UHFFFAOYSA-N -1 3 296.373 1.590 50 10 CDCAHM O=C(c1cccc(O)c1[O-])N1CCO[C@H](C(F)(F)F)C1 ZINC000071759039 176260887 /nfs/dbraw/zinc/26/08/87/176260887.db2.gz HHJRRWCSZBMQQK-VIFPVBQESA-N -1 3 291.225 1.501 50 10 CDCAHM COc1ccccc1C(=O)[N-]N1C(=O)CSC1=S ZINC000001232287 355931295 /nfs/dbraw/zinc/93/12/95/355931295.db2.gz NJDFDGWZZJTFKT-UHFFFAOYSA-N -1 3 282.346 1.200 50 10 CDCAHM COc1cccc([C@@H]2NC[C@@H](C(=O)[O-])S2)c1O ZINC000000097611 355885972 /nfs/dbraw/zinc/88/59/72/355885972.db2.gz CGGSVBVRMVVMDI-WCBMZHEXSA-N -1 3 255.295 1.189 50 10 CDCAHM COc1cccc([C@@H]2NC[C@H](C(=O)[O-])S2)c1O ZINC000000097618 355886330 /nfs/dbraw/zinc/88/63/30/355886330.db2.gz CGGSVBVRMVVMDI-PSASIEDQSA-N -1 3 255.295 1.189 50 10 CDCAHM COCc1cc(CN2CCOCC2)c([O-])c2ncccc12 ZINC000019857303 356510565 /nfs/dbraw/zinc/51/05/65/356510565.db2.gz YTKRVCSFNZGTCM-UHFFFAOYSA-N -1 3 288.347 1.919 50 10 CDCAHM CN(C)c1ccc([C@H]2[N-]S(=O)(=O)N=C3CCCN32)cc1 ZINC000094992711 374856025 /nfs/dbraw/zinc/85/60/25/374856025.db2.gz XJYPOARJRGKSIR-ZDUSSCGKSA-N -1 3 294.380 1.094 50 10 CDCAHM COc1ccc(N2CCN([C@@H](C)CC(=O)[O-])CC2)cc1 ZINC000003311698 375639552 /nfs/dbraw/zinc/63/95/52/375639552.db2.gz HJWCKFQCLPGNSC-LBPRGKRZSA-N -1 3 278.352 1.680 50 10 CDCAHM CN1C(=O)[C@@H](N=Nc2ccc([O-])cc2)N(C)C1=S ZINC000252636357 392247226 /nfs/dbraw/zinc/24/72/26/392247226.db2.gz XICAICSZKMKRGM-VIFPVBQESA-N -1 3 264.310 1.491 50 10 CDCAHM N=C1Nc2nc3ccccc3n2[C@H](c2ccc(O)cc2[O-])N1 ZINC000007125450 344845958 /nfs/dbraw/zinc/84/59/58/344845958.db2.gz WDBOQLIUERZLRQ-CYBMUJFWSA-N -1 3 295.302 1.544 50 10 CDCAHM CN(C)CCN(C)Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000004988888 170049927 /nfs/dbraw/zinc/04/99/27/170049927.db2.gz ZHEQHJICGQGEQF-UHFFFAOYSA-N -1 3 253.302 1.294 50 10 CDCAHM Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccncc1 ZINC000004702952 278619557 /nfs/dbraw/zinc/61/95/57/278619557.db2.gz YRKIKEWCLHKHPX-MDWZMJQESA-N -1 3 298.371 1.834 50 10 CDCAHM COc1ccc(N2CCN([C@H](C)C(=O)[O-])CC2)cc1 ZINC000021510157 356577493 /nfs/dbraw/zinc/57/74/93/356577493.db2.gz WSUNSBMYUKGODG-LLVKDONJSA-N -1 3 264.325 1.290 50 10 CDCAHM C[C@H]1CCCN(c2ccc(CNC(=O)c3c[n-]nn3)cc2)C1 ZINC000072163965 567902513 /nfs/dbraw/zinc/90/25/13/567902513.db2.gz MBVXEHCNPIZORJ-LBPRGKRZSA-N -1 3 299.378 1.971 50 10 CDCAHM C[C@H]1CCCN(c2ccc(CNC(=O)c3cnn[n-]3)cc2)C1 ZINC000072163965 567902514 /nfs/dbraw/zinc/90/25/14/567902514.db2.gz MBVXEHCNPIZORJ-LBPRGKRZSA-N -1 3 299.378 1.971 50 10 CDCAHM C[C@H]1CCCN(c2ccc(CNC(=O)c3cn[n-]n3)cc2)C1 ZINC000072163965 567902515 /nfs/dbraw/zinc/90/25/15/567902515.db2.gz MBVXEHCNPIZORJ-LBPRGKRZSA-N -1 3 299.378 1.971 50 10 CDCAHM [O-]c1ccc(C2=NN=C(c3ccc(O)cc3)NN2)cc1 ZINC000018227725 366280930 /nfs/dbraw/zinc/28/09/30/366280930.db2.gz KRINQQLIUFMQAX-UHFFFAOYSA-N -1 3 268.276 1.314 50 10 CDCAHM O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1[O-] ZINC000012436758 170488293 /nfs/dbraw/zinc/48/82/93/170488293.db2.gz PYMZXMIPXYOMGP-XFXZXTDPSA-N -1 3 290.344 1.695 50 10 CDCAHM COC(=O)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004190787 356021260 /nfs/dbraw/zinc/02/12/60/356021260.db2.gz BJKGQODYLJQOBA-UHFFFAOYSA-N -1 3 282.251 1.954 50 10 biogenic,in-vitro CDCAHM Cc1ccc(C(=O)N[C@H](C)c2cnn(C)c2)c([O-])c1O ZINC000097059425 375143195 /nfs/dbraw/zinc/14/31/95/375143195.db2.gz YMZJEHHJOASXRO-SECBINFHSA-N -1 3 275.308 1.631 50 10 CDCAHM COC(=O)[C@@]([O-])(c1ccc(O)c(O)c1)C(F)(F)F ZINC000002601319 355976924 /nfs/dbraw/zinc/97/69/24/355976924.db2.gz JBVCWKLMTFWKSP-VIFPVBQESA-N -1 3 266.171 1.021 50 10 CDCAHM O=C(NCC[S@@](=O)c1ccccc1)c1cc([O-])cs1 ZINC000101167278 397776382 /nfs/dbraw/zinc/77/63/82/397776382.db2.gz ORKNJUODRIKPNQ-IBGZPJMESA-N -1 3 295.385 1.991 50 10 CDCAHM Nc1ccc(N)c2c1C(=O)c1c([O-])ccc(O)c1C2=O ZINC000004734942 356041659 /nfs/dbraw/zinc/04/16/59/356041659.db2.gz QVEMRPAUHFWHRV-UHFFFAOYSA-N -1 3 270.244 1.038 50 10 in-vivo CDCAHM Nc1ccc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccc(O)cc12 ZINC000071771135 176262472 /nfs/dbraw/zinc/26/24/72/176262472.db2.gz DBVQVUZNVXTSMX-VHEBQXMUSA-N -1 3 297.274 1.920 50 10 CDCAHM CN1C(=O)[C@H](N=Nc2ccc([O-])cc2)N(C)C1=S ZINC000008417198 170335596 /nfs/dbraw/zinc/33/55/96/170335596.db2.gz XICAICSZKMKRGM-TWLKNAOBSA-N -1 3 264.310 1.491 50 10 CDCAHM COC[C@@H](C)N=C1NN=C(c2ccc(O)cc2[O-])CS1 ZINC000007141249 170268526 /nfs/dbraw/zinc/26/85/26/170268526.db2.gz PCKNXHQNHBHUIO-MRVPVSSYSA-N -1 3 295.364 1.529 50 10 CDCAHM CC1(C)OC(=O)C(C=Nc2ccccc2[O-])C(=O)O1 ZINC000000078313 358382295 /nfs/dbraw/zinc/38/22/95/358382295.db2.gz FEJVNPZTEYYXQM-UHFFFAOYSA-N -1 3 263.249 1.524 50 10 CDCAHM COc1ccc(N2CCN([C@H](C)CC(=O)[O-])CC2)cc1 ZINC000003311700 375639209 /nfs/dbraw/zinc/63/92/09/375639209.db2.gz HJWCKFQCLPGNSC-GFCCVEGCSA-N -1 3 278.352 1.680 50 10 CDCAHM COc1ccc(N2CCN([C@@H](C)C(=O)[O-])CC2)cc1 ZINC000021510155 171309731 /nfs/dbraw/zinc/30/97/31/171309731.db2.gz WSUNSBMYUKGODG-NSHDSACASA-N -1 3 264.325 1.290 50 10 CDCAHM CN(C)Cc1c([O-])ccc2nc3n(c(=O)c21)CCC3 ZINC000062001275 276809981 /nfs/dbraw/zinc/80/99/81/276809981.db2.gz QTJFXPZWLZSXBJ-UHFFFAOYSA-N -1 3 259.309 1.110 50 10 biogenic CDCAHM O=C([N-]N1C(=O)CSC1=S)c1ccccc1Cl ZINC000001083230 355929372 /nfs/dbraw/zinc/92/93/72/355929372.db2.gz ASQCDMREWAPGIY-UHFFFAOYSA-N -1 3 286.765 1.845 50 10 CDCAHM COc1cc(Cl)cc(C[NH2+][C@@H](C)C(=O)[O-])c1[O-] ZINC000000080958 355884351 /nfs/dbraw/zinc/88/43/51/355884351.db2.gz NLBZSTOGPPUMSV-LURJTMIESA-N -1 3 259.689 1.617 50 10 CDCAHM O=C1c2cccc([O-])c2C(=O)c2c(O)ccc(O)c21 ZINC000004783234 285017452 /nfs/dbraw/zinc/01/74/52/285017452.db2.gz PRKNCOCERFKSLP-UHFFFAOYSA-N -1 3 256.213 1.579 50 10 in-vitro CDCAHM CC1=CC2=NC(=O)/C(=C/c3ccc([O-])cc3)C(=N)N2O1 ZINC000005577847 261358331 /nfs/dbraw/zinc/35/83/31/261358331.db2.gz BULSPILGAVKAOU-RVMILWIASA-N -1 3 269.260 1.843 50 10 CDCAHM Cc1nc(CC(=O)c2ccc([O-])c(O)c2O)cs1 ZINC000004026100 372872195 /nfs/dbraw/zinc/87/21/95/372872195.db2.gz UFTIWWLDXALQEX-UHFFFAOYSA-N -1 3 265.290 1.994 50 10 biogenic CDCAHM O=CN1CCN(Cc2cc(-c3cncnc3)ccc2[O-])CC1 ZINC000019839771 374806247 /nfs/dbraw/zinc/80/62/47/374806247.db2.gz WARIZSNNCLHCIK-UHFFFAOYSA-N -1 3 298.346 1.123 50 10 CDCAHM O=C1c2cccc(O)c2C(=O)c2c([O-])cc(CO)cc21 ZINC000004098644 304720724 /nfs/dbraw/zinc/72/07/24/304720724.db2.gz YDQWDHRMZQUTBA-UHFFFAOYSA-N -1 3 270.240 1.366 50 10 endogenous,in-man CDCAHM COC(=O)[C@]([O-])(c1ccc(O)c(O)c1)C(F)(F)F ZINC000002601320 355977169 /nfs/dbraw/zinc/97/71/69/355977169.db2.gz JBVCWKLMTFWKSP-SECBINFHSA-N -1 3 266.171 1.021 50 10 CDCAHM [O-]c1ccc(-c2nnn(Cc3ccccc3)n2)cc1O ZINC000020120415 356526388 /nfs/dbraw/zinc/52/63/88/356526388.db2.gz OWFXQLMFKARFSP-UHFFFAOYSA-N -1 3 268.276 1.800 50 10 CDCAHM CNC(=O)CN(C)Cc1c([O-])ccc2ccc(OC)cc21 ZINC000012883453 356329455 /nfs/dbraw/zinc/32/94/55/356329455.db2.gz RGZRXDCFBQPZKO-UHFFFAOYSA-N -1 3 288.347 1.732 50 10 CDCAHM CN(C)Cc1cc2c3c(c(=O)oc2c(O)c1[O-])CCC3 ZINC000004060846 289223229 /nfs/dbraw/zinc/22/32/29/289223229.db2.gz MQVCTHIVDZNWKO-UHFFFAOYSA-N -1 3 275.304 1.755 50 10 biogenic CDCAHM COc1ccc(N2CCN(CCCC(=O)[O-])CC2)cc1 ZINC000020433381 358428197 /nfs/dbraw/zinc/42/81/97/358428197.db2.gz KPVWMESTLPOHON-UHFFFAOYSA-N -1 3 278.352 1.682 50 10 CDCAHM Nc1c([O-])cc(O)c2c1C(=O)c1ccccc1C2=O ZINC000003873983 390150042 /nfs/dbraw/zinc/15/00/42/390150042.db2.gz QUXBARPXUAPKDG-UHFFFAOYSA-N -1 3 255.229 1.455 50 10 CDCAHM CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cccc([O-])c3C(=O)[C@H]12 ZINC000100226958 277093476 /nfs/dbraw/zinc/09/34/76/277093476.db2.gz BPPAROUEECPSAP-SUHUHFCYSA-N -1 3 286.283 1.895 50 10 biogenic CDCAHM COc1ccc(N2CCN(c3nccc(=O)[n-]3)CC2)cc1 ZINC000643935034 936746613 /nfs/dbraw/zinc/74/66/13/936746613.db2.gz SQYKBXZABVSFAS-UHFFFAOYSA-N -1 3 286.335 1.517 50 10 CDCAHM O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1[O-] ZINC000000083822 355885339 /nfs/dbraw/zinc/88/53/39/355885339.db2.gz PYMZXMIPXYOMGP-FMIVXFBMSA-N -1 3 290.344 1.695 50 10 CDCAHM CN(C)c1ccc([C@@H]2[N-]S(=O)(=O)N=C3CCCN32)cc1 ZINC000094992710 374855938 /nfs/dbraw/zinc/85/59/38/374855938.db2.gz XJYPOARJRGKSIR-CYBMUJFWSA-N -1 3 294.380 1.094 50 10 CDCAHM CCOC[C@H]1CCN(C(=O)c2cc([O-])cs2)C1 ZINC000408513054 261068709 /nfs/dbraw/zinc/06/87/09/261068709.db2.gz UPMNVUMBTYQHKS-VIFPVBQESA-N -1 3 255.339 1.952 50 10 CDCAHM CC12CN3CC(C)(CN(C1)C3c1ccccc1[O-])C2O ZINC000019323066 356481132 /nfs/dbraw/zinc/48/11/32/356481132.db2.gz BSVOYWAUFNZVIZ-UHFFFAOYSA-N -1 3 274.364 1.409 50 10 biogenic CDCAHM O=C1[N-]C(=O)[C@@](c2ccccc2)(c2ccccc2O)N1 ZINC000006116539 170177231 /nfs/dbraw/zinc/17/72/31/170177231.db2.gz YWVMOOVYOCAYQZ-OAHLLOKOSA-N -1 3 268.272 1.475 50 10 CDCAHM CCOC[C@@H]1CCN(C(=O)c2cc([O-])cs2)C1 ZINC000408513053 261068656 /nfs/dbraw/zinc/06/86/56/261068656.db2.gz UPMNVUMBTYQHKS-SECBINFHSA-N -1 3 255.339 1.952 50 10 CDCAHM CS(=O)(=O)Nc1ccc([O-])c(Br)c1 ZINC000003076811 375532411 /nfs/dbraw/zinc/53/24/11/375532411.db2.gz PFTSGEUEAVSETI-UHFFFAOYSA-N -1 3 266.116 1.526 50 10 CDCAHM Cn1cc(N2CC[C@@H](NC(=O)c3cc([O-])cs3)C2)cn1 ZINC000101173323 397776573 /nfs/dbraw/zinc/77/65/73/397776573.db2.gz PNOMSBHNWPFWMV-SECBINFHSA-N -1 3 292.364 1.196 50 10 CDCAHM CC1(C)CN(Cc2ccccc2[O-])CCS1(=O)=O ZINC000095457130 374953812 /nfs/dbraw/zinc/95/38/12/374953812.db2.gz AHAFFCWGHLDSNH-UHFFFAOYSA-N -1 3 269.366 1.401 50 10 CDCAHM CN1C(=O)C(=Cc2cc(Cl)ccc2[O-])C(=O)N(C)C1=O ZINC000004704471 170002656 /nfs/dbraw/zinc/00/26/56/170002656.db2.gz DZSJLFROJUTTCB-UHFFFAOYSA-N -1 3 294.694 1.479 50 10 CDCAHM CN(C)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000004140723 276880751 /nfs/dbraw/zinc/88/07/51/276880751.db2.gz HUHLFHLZGKCBNN-UHFFFAOYSA-N -1 3 283.283 1.939 50 10 CDCAHM Cn1cc(N2CC[C@H](NC(=O)c3cc([O-])cs3)C2)cn1 ZINC000101173322 397776810 /nfs/dbraw/zinc/77/68/10/397776810.db2.gz PNOMSBHNWPFWMV-VIFPVBQESA-N -1 3 292.364 1.196 50 10 CDCAHM O=C(c1cccc(O)c1[O-])N1CCO[C@@H](C(F)(F)F)C1 ZINC000071759040 176260815 /nfs/dbraw/zinc/26/08/15/176260815.db2.gz HHJRRWCSZBMQQK-SECBINFHSA-N -1 3 291.225 1.501 50 10 CDCAHM CN(C)c1ccc(C=Cc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000022309223 171384328 /nfs/dbraw/zinc/38/43/28/171384328.db2.gz NVPMWNXPFZHHKG-ZZXKWVIFSA-N -1 3 257.293 1.300 50 10 CDCAHM COc1cccc([C@H]2NC[C@@H](C(=O)[O-])S2)c1O ZINC000000097607 355886228 /nfs/dbraw/zinc/88/62/28/355886228.db2.gz CGGSVBVRMVVMDI-WPRPVWTQSA-N -1 3 255.295 1.189 50 10 CDCAHM O=C(NCC[S@](=O)c1ccccc1)c1cc([O-])cs1 ZINC000101167276 397776722 /nfs/dbraw/zinc/77/67/22/397776722.db2.gz ORKNJUODRIKPNQ-LJQANCHMSA-N -1 3 295.385 1.991 50 10 CDCAHM O=C(NCc1ccc(N2CCCCC2)cc1)c1c[n-]nn1 ZINC000089787877 135060844 /nfs/dbraw/zinc/06/08/44/135060844.db2.gz OQIWBEDIPAGZHB-UHFFFAOYSA-N -1 3 285.351 1.725 50 10 CDCAHM O=C(NCc1ccc(N2CCCCC2)cc1)c1cnn[n-]1 ZINC000089787877 135060845 /nfs/dbraw/zinc/06/08/45/135060845.db2.gz OQIWBEDIPAGZHB-UHFFFAOYSA-N -1 3 285.351 1.725 50 10 CDCAHM O=C(NCc1ccc(N2CCCCC2)cc1)c1cn[n-]n1 ZINC000089787877 135060847 /nfs/dbraw/zinc/06/08/47/135060847.db2.gz OQIWBEDIPAGZHB-UHFFFAOYSA-N -1 3 285.351 1.725 50 10 CDCAHM O=C(C=C1NO[C@H](c2ccccc2[O-])N1)N1CCCC1 ZINC000000138607 355891046 /nfs/dbraw/zinc/89/10/46/355891046.db2.gz NTZRGLHJTGNHQR-CQSZACIVSA-N -1 3 275.308 1.337 50 10 CDCAHM [O-]c1ccccc1C1=NN[C@@](O)(C(F)(F)C(F)F)C1 ZINC000000306548 355903078 /nfs/dbraw/zinc/90/30/78/355903078.db2.gz XZEGUSYQQUDOCH-JTQLQIEISA-N -1 3 278.205 1.679 50 10 CDCAHM CO[C@]12ON[C@H](c3ccccc3[O-])[C@H]1N1CCC2CC1 ZINC000038549732 174146880 /nfs/dbraw/zinc/14/68/80/174146880.db2.gz NQZFTYQRBZFXFE-RBSFLKMASA-N -1 3 276.336 1.405 50 10 biogenic CDCAHM COCCN(CC(C)C)C(=O)c1cccc(O)c1[O-] ZINC000126325726 187232169 /nfs/dbraw/zinc/23/21/69/187232169.db2.gz PENBMPCJMMNXDH-UHFFFAOYSA-N -1 3 267.325 1.842 50 10 CDCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=CN(C)C ZINC000100162038 185706839 /nfs/dbraw/zinc/70/68/39/185706839.db2.gz YJUVCIWVONBVGD-BENRWUELSA-N -1 3 287.319 1.398 50 10 CDCAHM Cc1nc(SCC(=O)c2ccc([O-])c(O)c2)n[nH]1 ZINC000000285703 355901027 /nfs/dbraw/zinc/90/10/27/355901027.db2.gz SSHKLECRASXTKR-UHFFFAOYSA-N -1 3 265.294 1.499 50 10 CDCAHM Cc1nnc(SCC(=O)c2ccc([O-])c(O)c2)[nH]1 ZINC000000285703 355901031 /nfs/dbraw/zinc/90/10/31/355901031.db2.gz SSHKLECRASXTKR-UHFFFAOYSA-N -1 3 265.294 1.499 50 10 CDCAHM COc1cc([N+](=O)[O-])cc(CN2CCC[C@@H](O)C2)c1[O-] ZINC000004985857 170048972 /nfs/dbraw/zinc/04/89/72/170048972.db2.gz SZTSSYSRPNZFKZ-LLVKDONJSA-N -1 3 282.296 1.266 50 10 CDCAHM Cc1cc([O-])c([C@@]2(C(F)(F)F)NCCNC2=O)cc1C ZINC000020529167 301369536 /nfs/dbraw/zinc/36/95/36/301369536.db2.gz BYUGASXXRJUKQZ-GFCCVEGCSA-N -1 3 288.269 1.486 50 10 CDCAHM COc1cc(C=O)c([O-])c(CN2CCOCC2)c1 ZINC000025726102 377690054 /nfs/dbraw/zinc/69/00/54/377690054.db2.gz YPGXVXQJWZTDGX-UHFFFAOYSA-N -1 3 251.282 1.046 50 10 CDCAHM CC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1[O-])C2O ZINC000019323051 374717978 /nfs/dbraw/zinc/71/79/78/374717978.db2.gz JIPOSNULJFEEAD-UHFFFAOYSA-N -1 3 290.363 1.115 50 10 biogenic CDCAHM CN(C)c1ccc(CNC(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000009376313 170374383 /nfs/dbraw/zinc/37/43/83/170374383.db2.gz VVWNLCNGTZSGFG-UHFFFAOYSA-N -1 3 295.346 1.954 50 10 CDCAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC=NN21 ZINC000013943643 279554796 /nfs/dbraw/zinc/55/47/96/279554796.db2.gz YZARDTNSQAXFQW-VGFVEDDPSA-N -1 3 272.289 1.641 50 10 CDCAHM Cc1cc(=O)oc2c1ccc([O-])c2CN1CCN(C)CC1 ZINC000019791716 301068572 /nfs/dbraw/zinc/06/85/72/301068572.db2.gz AYKAGMRLXLGKEI-UHFFFAOYSA-N -1 3 288.347 1.554 50 10 biogenic CDCAHM CC(=O)N1CCC2(CC1)CC(=O)c1ccc([O-])c(O)c1O2 ZINC000008764876 277984282 /nfs/dbraw/zinc/98/42/82/277984282.db2.gz WLESNYPRLIPKCB-UHFFFAOYSA-N -1 3 291.303 1.444 50 10 biogenic CDCAHM Cc1ccc(C(=O)N[C@@H](C)c2cnn(C)c2)c([O-])c1O ZINC000097059420 375143204 /nfs/dbraw/zinc/14/32/04/375143204.db2.gz YMZJEHHJOASXRO-VIFPVBQESA-N -1 3 275.308 1.631 50 10 CDCAHM CCN1CCN(Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000019633940 772959990 /nfs/dbraw/zinc/95/99/90/772959990.db2.gz YOQCWZKWCQRGRG-UHFFFAOYSA-N -1 3 265.313 1.438 50 10 CDCAHM CC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1[O-])C2=O ZINC000019312728 356481272 /nfs/dbraw/zinc/48/12/72/356481272.db2.gz HGQUGOCBFPIKHE-UHFFFAOYSA-N -1 3 288.347 1.323 50 10 biogenic CDCAHM Cc1ccc(C(=O)N(C)CCN2CCCC2=O)c([O-])c1O ZINC000095409305 374911599 /nfs/dbraw/zinc/91/15/99/374911599.db2.gz KPSOFWVDOYJQJZ-UHFFFAOYSA-N -1 3 292.335 1.101 50 10 CDCAHM O=C1[N-]C(=O)[C@](c2ccccc2)(c2ccccc2O)N1 ZINC000006116339 170177016 /nfs/dbraw/zinc/17/70/16/170177016.db2.gz YWVMOOVYOCAYQZ-HNNXBMFYSA-N -1 3 268.272 1.475 50 10 CDCAHM CCc1nnc(SCC(=O)c2ccc([O-])c(O)c2)[nH]1 ZINC000000285712 355901535 /nfs/dbraw/zinc/90/15/35/355901535.db2.gz KBWTYCORKFRCIH-UHFFFAOYSA-N -1 3 279.321 1.753 50 10 CDCAHM CCc1nc(SCC(=O)c2ccc([O-])c(O)c2)n[nH]1 ZINC000000285712 355901537 /nfs/dbraw/zinc/90/15/37/355901537.db2.gz KBWTYCORKFRCIH-UHFFFAOYSA-N -1 3 279.321 1.753 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccs2)S1 ZINC000005789476 170140519 /nfs/dbraw/zinc/14/05/19/170140519.db2.gz XQJZDMVXAKPHEY-VMPITWQZSA-N -1 3 252.320 1.855 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(O)cc2)S1 ZINC000004592911 278086679 /nfs/dbraw/zinc/08/66/79/278086679.db2.gz FBPFQFCYEZEPLP-POHAHGRESA-N -1 3 262.290 1.499 50 10 CDCAHM O=C(NCCCc1ccccn1)c1cccc(O)c1[O-] ZINC000193142608 342470410 /nfs/dbraw/zinc/47/04/10/342470410.db2.gz REDSXYABKAONJZ-UHFFFAOYSA-N -1 3 272.304 1.855 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(C)o2)S1 ZINC000018255078 356470933 /nfs/dbraw/zinc/47/09/33/356470933.db2.gz ZGLNZROYXREMKD-UITAMQMPSA-N -1 3 250.279 1.694 50 10 CDCAHM COc1cccc2c1C(=O)c1c([O-])ccc(O)c1C2=O ZINC000004568282 278025597 /nfs/dbraw/zinc/02/55/97/278025597.db2.gz MHYRKUJLYMYRNX-UHFFFAOYSA-N -1 3 270.240 1.882 50 10 CDCAHM COc1cccc2c1C(=O)c1c(O)ccc([O-])c1C2=O ZINC000004568282 278025599 /nfs/dbraw/zinc/02/55/99/278025599.db2.gz MHYRKUJLYMYRNX-UHFFFAOYSA-N -1 3 270.240 1.882 50 10 CDCAHM CC12CN3CC(C)(CN(C1)C3c1ccccc1[O-])C2=O ZINC000019312752 390226035 /nfs/dbraw/zinc/22/60/35/390226035.db2.gz SGFFLFVMSJCBFH-UHFFFAOYSA-N -1 3 272.348 1.617 50 10 biogenic CDCAHM C[C@@H](CNC(=O)c1cc([O-])cs1)CN1CCOCC1 ZINC000101213761 397782559 /nfs/dbraw/zinc/78/25/59/397782559.db2.gz VPDRWJREGRZZTN-JTQLQIEISA-N -1 3 284.381 1.152 50 10 CDCAHM O=C(c1cc([O-])cs1)N1CCN(CC(F)F)CC1 ZINC000685939479 539045592 /nfs/dbraw/zinc/04/55/92/539045592.db2.gz VPHHSMRMUBXACY-UHFFFAOYSA-N -1 3 276.308 1.477 50 10 CDCAHM CN(Cc1cc(=O)oc2cc([O-])c(O)cc12)CC(C)(C)O ZINC000095996061 185060288 /nfs/dbraw/zinc/06/02/88/185060288.db2.gz ATABWKVXMDZDSX-UHFFFAOYSA-N -1 3 293.319 1.407 50 10 CDCAHM [O-]c1ccccc1C1=NN[C@](O)(C(F)(F)C(F)F)C1 ZINC000000306549 355903134 /nfs/dbraw/zinc/90/31/34/355903134.db2.gz XZEGUSYQQUDOCH-SNVBAGLBSA-N -1 3 278.205 1.679 50 10 CDCAHM O=[N+]([O-])c1ccc([O-])c([C@H]2NCCc3nc[nH]c32)c1 ZINC000003177565 363108845 /nfs/dbraw/zinc/10/88/45/363108845.db2.gz XSYRXNLUTRAMMS-LLVKDONJSA-N -1 3 260.253 1.259 50 10 CDCAHM Cc1cc([O-])c([C@]2(C(F)(F)F)NCCNC2=O)cc1C ZINC000020529168 291969932 /nfs/dbraw/zinc/96/99/32/291969932.db2.gz BYUGASXXRJUKQZ-LBPRGKRZSA-N -1 3 288.269 1.486 50 10 CDCAHM COc1cc(Cl)cc(C[NH2+][C@H](C)C(=O)[O-])c1[O-] ZINC000000080961 355884622 /nfs/dbraw/zinc/88/46/22/355884622.db2.gz NLBZSTOGPPUMSV-ZCFIWIBFSA-N -1 3 259.689 1.617 50 10 CDCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=CN(C)C ZINC000001429968 355937127 /nfs/dbraw/zinc/93/71/27/355937127.db2.gz YJUVCIWVONBVGD-ZRDIBKRKSA-N -1 3 287.319 1.398 50 10 CDCAHM O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1[O-] ZINC000000485751 355913935 /nfs/dbraw/zinc/91/39/35/355913935.db2.gz FONHTANVJZLRTJ-SOFGYWHQSA-N -1 3 299.282 1.773 50 10 biogenic CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S1 ZINC000004492295 390153561 /nfs/dbraw/zinc/15/35/61/390153561.db2.gz QIQKNAUZGZZOBO-UXBLZVDNSA-N -1 3 291.288 1.701 50 10 CDCAHM C[C@H](CNC(=O)c1cc([O-])cs1)CN1CCOCC1 ZINC000101213766 397782280 /nfs/dbraw/zinc/78/22/80/397782280.db2.gz VPDRWJREGRZZTN-SNVBAGLBSA-N -1 3 284.381 1.152 50 10 CDCAHM CO[C@]12ON[C@@H](c3ccccc3[O-])[C@H]1N1CCC2CC1 ZINC000038549728 294883465 /nfs/dbraw/zinc/88/34/65/294883465.db2.gz NQZFTYQRBZFXFE-RRFJBIMHSA-N -1 3 276.336 1.405 50 10 biogenic CDCAHM COc1ccc(N2CCN(CCC(=O)[O-])CC2)cc1F ZINC000098139218 358659094 /nfs/dbraw/zinc/65/90/94/358659094.db2.gz GYYQZYWYOPCFEA-UHFFFAOYSA-N -1 3 282.315 1.431 50 10 CDCAHM O=C1N=C(N2CCOCC2)S/C1=C/c1ccc([O-])cc1 ZINC000000032960 296355108 /nfs/dbraw/zinc/35/51/08/296355108.db2.gz YKKQRGBWSSRCED-FMIVXFBMSA-N -1 3 290.344 1.695 50 10 CDCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc(F)c2)S1 ZINC000006195769 170182168 /nfs/dbraw/zinc/18/21/68/170182168.db2.gz VYHAOGWGBOJALM-UXBLZVDNSA-N -1 3 264.281 1.932 50 10 CDCAHM