smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Oc1ccc(/C=C2\NC(=O)NC2=O)cc1)C(=O)[O-] ZINC000014011428 230371340 /nfs/dbraw/zinc/37/13/40/230371340.db2.gz OWTWMCDGDJMLEM-LOBLAWFCSA-N -1 1 276.248 0.719 50 0 CCAAMM C[C@@H](Nc1ncc(F)c(N(C)C)n1)c1nn[n-]n1 ZINC000095384493 349606412 /nfs/dbraw/zinc/60/64/12/349606412.db2.gz YEQIZFVFJQAUCA-RXMQYKEDSA-N -1 1 252.257 0.368 50 0 CCAAMM CCc1nc(C)c(C(=O)NCc2nn[n-]n2)s1 ZINC000097179306 349632037 /nfs/dbraw/zinc/63/20/37/349632037.db2.gz RLKKXZGJKSVGDE-UHFFFAOYSA-N -1 1 252.303 0.457 50 0 CCAAMM COC(=O)[C@]([O-])(NC(=O)OC(C)(C)C)C(F)(F)F ZINC000004594501 347999325 /nfs/dbraw/zinc/99/93/25/347999325.db2.gz SHIDZFBWGGFCLD-MRVPVSSYSA-N -1 1 273.207 0.935 50 0 CCAAMM O=C([O-])[C@H]1CNCCN1C(=O)OCc1ccccc1 ZINC000016697365 348050188 /nfs/dbraw/zinc/05/01/88/348050188.db2.gz KEIDRYXLYCWVSP-LLVKDONJSA-N -1 1 264.281 0.682 50 0 CCAAMM Cc1cc(=O)n(-c2ccc(S(N)(=O)=O)cc2)[n-]1 ZINC000018277046 348056980 /nfs/dbraw/zinc/05/69/80/348056980.db2.gz GLOOJKUWIGSFGC-UHFFFAOYSA-N -1 1 253.283 0.447 50 0 CCAAMM O=C(Nc1nn[n-]n1)C1=NO[C@@H](c2ccccc2)C1 ZINC000071796047 348910855 /nfs/dbraw/zinc/91/08/55/348910855.db2.gz RNGXRHSRWYUDDR-SECBINFHSA-N -1 1 258.241 0.656 50 0 CCAAMM C[C@](O)(CNS(=O)(=O)c1c(F)cccc1F)C(=O)[O-] ZINC000090276717 179947431 /nfs/dbraw/zinc/94/74/31/179947431.db2.gz FZTSRXZTPPKKHH-JTQLQIEISA-N -1 1 295.263 0.079 50 0 CCAAMM O=C1CCCN1CCC[N-]S(=O)(=O)c1nccs1 ZINC000089885334 349410538 /nfs/dbraw/zinc/41/05/38/349410538.db2.gz WLAAQYPVKNRWJP-UHFFFAOYSA-N -1 1 289.382 0.434 50 0 CCAAMM O=C(c1nn(-c2ccccc2F)cc1[O-])N1CCNCC1 ZINC000238161972 352300875 /nfs/dbraw/zinc/30/08/75/352300875.db2.gz OCAQHHZHGUBCNO-UHFFFAOYSA-N -1 1 290.298 0.762 50 0 CCAAMM Cc1nn(CC(=O)NCCc2nn[n-]n2)c(C)c1Cl ZINC000299763554 354048630 /nfs/dbraw/zinc/04/86/30/354048630.db2.gz WTQSTERTUZVZPR-UHFFFAOYSA-N -1 1 283.723 0.025 50 0 CCAAMM CNC(=O)CCC(C)(C)NC(=O)c1ccc([O-])cn1 ZINC000584899093 359239399 /nfs/dbraw/zinc/23/93/99/359239399.db2.gz KBCHLLYILOXCNZ-UHFFFAOYSA-N -1 1 265.313 0.822 50 0 CCAAMM C[C@H](c1ccncn1)N(C)Cc1cc(=O)n2[n-]cnc2n1 ZINC000334159575 206120844 /nfs/dbraw/zinc/12/08/44/206120844.db2.gz CKCBZFNDMHRZMB-SECBINFHSA-N -1 1 285.311 0.401 50 0 CCAAMM CCCc1cc(=O)[n-]c(SCC(=O)NCCOC)n1 ZINC000011443329 388771330 /nfs/dbraw/zinc/77/13/30/388771330.db2.gz GTCBDXLSQVOXAD-UHFFFAOYSA-N -1 1 285.369 0.577 50 0 CCAAMM Clc1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1 ZINC000012374768 388782568 /nfs/dbraw/zinc/78/25/68/388782568.db2.gz RHDADGKKYHETDZ-UHFFFAOYSA-N -1 1 262.664 0.555 50 0 CCAAMM COc1ccc(CS(=O)(=O)c2ncn[n-]2)cc1 ZINC000005702670 170130836 /nfs/dbraw/zinc/13/08/36/170130836.db2.gz KCVPBNPFYJAIED-UHFFFAOYSA-N -1 1 253.283 0.787 50 0 CCAAMM COc1ccc(CS(=O)(=O)c2nc[n-]n2)cc1 ZINC000005702670 170130837 /nfs/dbraw/zinc/13/08/37/170130837.db2.gz KCVPBNPFYJAIED-UHFFFAOYSA-N -1 1 253.283 0.787 50 0 CCAAMM CSc1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1 ZINC000006703537 170230614 /nfs/dbraw/zinc/23/06/14/170230614.db2.gz CSPUAMOVSMOHNN-UHFFFAOYSA-N -1 1 274.313 0.623 50 0 CCAAMM O=c1c2cnc3ncnn3c2ccn1-c1ncccc1[O-] ZINC000038784074 174155465 /nfs/dbraw/zinc/15/54/65/174155465.db2.gz LHXVMGVTPHTHOT-UHFFFAOYSA-N -1 1 280.247 0.529 50 0 CCAAMM CC(=O)c1c([O-])n(CCc2ccccc2)c(=O)[nH]c1=O ZINC000013842536 278241880 /nfs/dbraw/zinc/24/18/80/278241880.db2.gz ZDIFISAWNNXIIU-UHFFFAOYSA-N -1 1 274.276 0.688 50 0 CCAAMM Cc1nc2c(nc(C)nc2-n2cc(F)c(=O)[n-]c2=O)o1 ZINC000000229403 279114721 /nfs/dbraw/zinc/11/47/21/279114721.db2.gz COUXRZIGMBMWOY-UHFFFAOYSA-N -1 1 277.215 0.213 50 0 CCAAMM CCc1nc(CN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])no1 ZINC000534588260 328316534 /nfs/dbraw/zinc/31/65/34/328316534.db2.gz HFVCTFOAAIAARO-VIFPVBQESA-N -1 1 277.284 0.367 50 0 CCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1c1ncnc2nc[nH]c21 ZINC000095529160 649762848 /nfs/dbraw/zinc/76/28/48/649762848.db2.gz VLBFMFYEDCZTKP-QMMMGPOBSA-N -1 1 285.267 0.092 50 0 CCAAMM CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)NCCO)o1 ZINC000097255440 349636569 /nfs/dbraw/zinc/63/65/69/349636569.db2.gz YMTLOWLLVNHNIX-UHFFFAOYSA-N -1 1 290.341 0.079 50 0 CCAAMM CN1C[C@H](NC(=O)c2c([O-])cccc2F)CCC1=O ZINC000125640674 187194441 /nfs/dbraw/zinc/19/44/41/187194441.db2.gz VDSZJXVYWXCISI-MRVPVSSYSA-N -1 1 266.272 0.882 50 0 CCAAMM Cc1cc(=O)n(-c2cccc(S(N)(=O)=O)c2)[n-]1 ZINC000100044408 349655364 /nfs/dbraw/zinc/65/53/64/349655364.db2.gz ASVVGQURNHNITH-UHFFFAOYSA-N -1 1 253.283 0.447 50 0 in-vitro CCAAMM CC(=O)c1c([O-])n(-c2ccccc2F)c(=O)[nH]c1=O ZINC000100316121 349656840 /nfs/dbraw/zinc/65/68/40/349656840.db2.gz XWINXVOPWZDRAY-VIFPVBQESA-N -1 1 264.212 0.614 50 0 CCAAMM CC[C@H](Sc1nc2c(ncnc2N)[nH]1)C(=O)[O-] ZINC000000281022 347943288 /nfs/dbraw/zinc/94/32/88/347943288.db2.gz USXGXECUDHKQHW-BYPYZUCNSA-N -1 1 253.287 0.890 50 0 CCAAMM COC(=O)[C@@]([O-])(NC(=O)OC(C)(C)C)C(F)(F)F ZINC000004594502 347998872 /nfs/dbraw/zinc/99/88/72/347998872.db2.gz SHIDZFBWGGFCLD-QMMMGPOBSA-N -1 1 273.207 0.935 50 0 CCAAMM O=c1cnnc(N2CCN(Cc3ccccc3)CC2)[n-]1 ZINC000008770437 348013018 /nfs/dbraw/zinc/01/30/18/348013018.db2.gz WXPIPLUNYSBFBR-UHFFFAOYSA-N -1 1 271.324 0.899 50 0 CCAAMM CCOC(=O)Cc1nnc([N-]C(=O)c2nc[nH]n2)s1 ZINC000018177667 348056458 /nfs/dbraw/zinc/05/64/58/348056458.db2.gz IXSXXZUTUOUROO-UHFFFAOYSA-N -1 1 282.285 0.014 50 0 CCAAMM C[C@H](C(=O)[O-])N1CCN(C(=O)Cc2ccccc2F)CC1 ZINC000051638979 348491750 /nfs/dbraw/zinc/49/17/50/348491750.db2.gz PRGUOGWZEOPNTN-LLVKDONJSA-N -1 1 294.326 0.986 50 0 CCAAMM CC(C)c1nc(N[C@@H](C)c2nc(=O)[n-][nH]2)nc(N(C)C)n1 ZINC000170087315 350842057 /nfs/dbraw/zinc/84/20/57/350842057.db2.gz UPQUHZSHNZBJHG-ZETCQYMHSA-N -1 1 292.347 0.646 50 0 CCAAMM O=C(COC/C=C/c1ccccc1)Nc1nnn[n-]1 ZINC000155345061 188200005 /nfs/dbraw/zinc/20/00/05/188200005.db2.gz DBVYXMCGHRXLOC-QPJJXVBHSA-N -1 1 259.269 0.868 50 0 CCAAMM O=C(COC/C=C/c1ccccc1)Nc1nn[n-]n1 ZINC000155345061 188200007 /nfs/dbraw/zinc/20/00/07/188200007.db2.gz DBVYXMCGHRXLOC-QPJJXVBHSA-N -1 1 259.269 0.868 50 0 CCAAMM O=C(CN1CCCCCCC1=O)OCc1nn[n-]n1 ZINC000585136171 359251552 /nfs/dbraw/zinc/25/15/52/359251552.db2.gz UQBHDSAOUYFDOU-UHFFFAOYSA-N -1 1 267.289 0.036 50 0 CCAAMM CCCCn1c([O-])cc(=O)n(CC(=O)OCC)c1=O ZINC000002171049 388755856 /nfs/dbraw/zinc/75/58/56/388755856.db2.gz GZIPBIGNKDIXBR-UHFFFAOYSA-N -1 1 270.285 0.531 50 0 CCAAMM COc1ccccc1[C@H]1CC(=O)Nc2nc(N)[n-]c(=O)c21 ZINC000004944779 388761720 /nfs/dbraw/zinc/76/17/20/388761720.db2.gz IWVLDALWLCXFNS-MRVPVSSYSA-N -1 1 286.291 0.835 50 0 CCAAMM Cc1ccc2c(c1)C[C@@]1(CN2C)C(=O)[N-]C(=O)N(C)C1=O ZINC000009245064 388765813 /nfs/dbraw/zinc/76/58/13/388765813.db2.gz ZMGIRVCMSQMNQZ-OAHLLOKOSA-N -1 1 287.319 0.682 50 0 biogenic CCAAMM Cc1nnc([N-]C(=O)c2nc3nccc(C)n3n2)o1 ZINC000009883822 388766573 /nfs/dbraw/zinc/76/65/73/388766573.db2.gz YYJFUVPBHIXJEJ-UHFFFAOYSA-N -1 1 259.229 0.376 50 0 CCAAMM O=C([O-])CCC1CCN(CC(=O)NC2CC2)CC1 ZINC000050926135 388926450 /nfs/dbraw/zinc/92/64/50/388926450.db2.gz XBPJAYAOUWZWKI-UHFFFAOYSA-N -1 1 254.330 0.842 50 0 CCAAMM Cc1nn[nH]c1C(=O)N1CCCC[C@@]1(C)C(=O)[O-] ZINC000426387034 389664740 /nfs/dbraw/zinc/66/47/40/389664740.db2.gz FJJDSPSXLLYPPP-NSHDSACASA-N -1 1 252.274 0.583 50 0 CCAAMM COC(=O)[C@]([O-])(NC(=O)c1ccncc1)C(F)(F)F ZINC000005354899 170088961 /nfs/dbraw/zinc/08/89/61/170088961.db2.gz NHIQMGUMIOHTEA-SECBINFHSA-N -1 1 278.186 0.235 50 0 CCAAMM O=C(COC(=O)c1cnccn1)[N-]C(=O)c1ccccc1 ZINC000005469648 170102550 /nfs/dbraw/zinc/10/25/50/170102550.db2.gz REBJWLSYOOCSRK-UHFFFAOYSA-N -1 1 285.259 0.590 50 0 CCAAMM CCOC(=O)Cn1c2c(c(=S)[n-]c1=O)CCC2 ZINC000008737589 170352961 /nfs/dbraw/zinc/35/29/61/170352961.db2.gz KSRZNLMWVWMIDA-UHFFFAOYSA-N -1 1 254.311 0.958 50 0 CCAAMM Cc1onc(N)c1S(=O)(=O)[N-]C[C@@H]1CCCCS1 ZINC000329804899 411760664 /nfs/dbraw/zinc/76/06/64/411760664.db2.gz AIKFTFPWMCAWGF-QMMMGPOBSA-N -1 1 291.398 1.129 50 0 CCAAMM COc1ccc(C(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)cc1 ZINC000020180681 171044913 /nfs/dbraw/zinc/04/49/13/171044913.db2.gz GCTYGNVUMIVVQT-NSHDSACASA-N -1 1 292.335 0.926 50 0 CCAAMM COc1ccccc1C(=O)N1CCN([C@H](C)C(=O)[O-])CC1 ZINC000020180675 171045233 /nfs/dbraw/zinc/04/52/33/171045233.db2.gz YPVSSCZERQBAQI-LLVKDONJSA-N -1 1 292.335 0.926 50 0 CCAAMM CCN1CCN(C(=O)[C@H](C)[N-]C(=O)C(F)(F)F)CC1 ZINC000040451276 174265840 /nfs/dbraw/zinc/26/58/40/174265840.db2.gz NGTYTXIHPMTNHS-QMMMGPOBSA-N -1 1 281.278 0.218 50 0 CCAAMM C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nnn[n-]1 ZINC000071796054 176264354 /nfs/dbraw/zinc/26/43/54/176264354.db2.gz BNGVCLIJCHQJSI-QMMMGPOBSA-N -1 1 280.332 0.613 50 0 CCAAMM C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nn[n-]n1 ZINC000071796054 176264355 /nfs/dbraw/zinc/26/43/55/176264355.db2.gz BNGVCLIJCHQJSI-QMMMGPOBSA-N -1 1 280.332 0.613 50 0 CCAAMM C[C@@H](CN(C)c1cc(-n2cccn2)nc(N)n1)C(=O)[O-] ZINC000263554850 544944140 /nfs/dbraw/zinc/94/41/40/544944140.db2.gz NPPTVPNZMZPMSK-QMMMGPOBSA-N -1 1 276.300 0.401 50 0 CCAAMM CCc1cc(N2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)nc(N(C)C)n1 ZINC000534640915 328336127 /nfs/dbraw/zinc/33/61/27/328336127.db2.gz HIAARNZQDIHVTE-IAZYJMLFSA-N -1 1 276.340 0.872 50 0 CCAAMM COC(=O)c1cc(S(=O)(=O)N2CCC(C)=C(C)C2)[n-]n1 ZINC000952878146 841583632 /nfs/dbraw/zinc/58/36/32/841583632.db2.gz ZFMYULFFZIRLMJ-UHFFFAOYSA-N -1 1 299.352 0.927 50 0 CCAAMM COC(=O)c1cc(S(=O)(=O)N2CCC(C)=C(C)C2)n[n-]1 ZINC000952878146 841583639 /nfs/dbraw/zinc/58/36/39/841583639.db2.gz ZFMYULFFZIRLMJ-UHFFFAOYSA-N -1 1 299.352 0.927 50 0 CCAAMM O=C([C@H]1CCCS1)N1CCC[C@@H](Cc2nn[n-]n2)C1 ZINC000952882540 841587958 /nfs/dbraw/zinc/58/79/58/841587958.db2.gz SDJWEYFVSVYZMU-VHSXEESVSA-N -1 1 281.385 0.876 50 0 CCAAMM O=C(c1cccnc1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095146876 349592177 /nfs/dbraw/zinc/59/21/77/349592177.db2.gz RHGGWJCKYCEIMG-JTQLQIEISA-N -1 1 258.285 0.615 50 0 CCAAMM O=C(c1cccnc1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000095146877 349592415 /nfs/dbraw/zinc/59/24/15/349592415.db2.gz RHGGWJCKYCEIMG-SNVBAGLBSA-N -1 1 258.285 0.615 50 0 CCAAMM CCCc1c(C(=O)Nc2nn[n-]n2)[nH]c(C)c1C(=O)OC ZINC000118686031 349906709 /nfs/dbraw/zinc/90/67/09/349906709.db2.gz RRMGGEXCYVPHOZ-UHFFFAOYSA-N -1 1 292.299 0.828 50 0 CCAAMM CCc1ccc(-n2c([O-])c(C(C)=O)c(=O)[nH]c2=O)cc1 ZINC000000342265 347944897 /nfs/dbraw/zinc/94/48/97/347944897.db2.gz JJHWGNLFCGTZFR-UHFFFAOYSA-N -1 1 274.276 0.996 50 0 CCAAMM COCC(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[n-]1 ZINC000007420792 348007064 /nfs/dbraw/zinc/00/70/64/348007064.db2.gz DZJTXRAJARVCEI-UHFFFAOYSA-N -1 1 291.311 0.466 50 0 CCAAMM Cc1[nH]c2ccc(C(=O)NN3CC(=O)[N-]C3=O)cc2c1C ZINC000012950107 348024099 /nfs/dbraw/zinc/02/40/99/348024099.db2.gz IIKCHMRIIMSBSU-UHFFFAOYSA-N -1 1 286.291 0.981 50 0 CCAAMM Nc1cc(=O)[n-]c(SCC(=O)NCc2ccco2)n1 ZINC000018227514 348057013 /nfs/dbraw/zinc/05/70/13/348057013.db2.gz CCDHGZROPTVSPY-UHFFFAOYSA-N -1 1 280.309 0.354 50 0 CCAAMM CCC[C@H](NCC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000036839498 348173064 /nfs/dbraw/zinc/17/30/64/348173064.db2.gz DUISVLDVEQMUAS-AXFHLTTASA-N -1 1 272.345 0.465 50 0 CCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(C)[C@H](C)COC)o1 ZINC000044973328 348331363 /nfs/dbraw/zinc/33/13/63/348331363.db2.gz IGULZEXPBNDHSI-MRVPVSSYSA-N -1 1 290.341 0.295 50 0 CCAAMM O=C([O-])CN1CCCn2nc([C@H](O)C3CC3)cc2C1 ZINC000219370731 351967714 /nfs/dbraw/zinc/96/77/14/351967714.db2.gz ACKDLSWWFAWDGN-CYBMUJFWSA-N -1 1 265.313 0.617 50 0 CCAAMM CCCCN1CCN(C(=O)c2cncc([O-])c2)CC1=O ZINC000584894028 359234479 /nfs/dbraw/zinc/23/44/79/359234479.db2.gz YQQGEXUQEFKGAG-UHFFFAOYSA-N -1 1 277.324 0.872 50 0 CCAAMM CCOCC(=O)OCC(=O)[N-]C(=O)c1ccc(OC)cc1 ZINC000011397041 388771108 /nfs/dbraw/zinc/77/11/08/388771108.db2.gz GBAKHVBZLDXDNK-UHFFFAOYSA-N -1 1 295.291 0.531 50 0 CCAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)NC)n1 ZINC000026423775 388822566 /nfs/dbraw/zinc/82/25/66/388822566.db2.gz ZNRDJQXNHCOGRJ-SSDOTTSWSA-N -1 1 255.343 0.949 50 0 CCAAMM CC1=CCN(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])CC1 ZINC000122265859 389151802 /nfs/dbraw/zinc/15/18/02/389151802.db2.gz HFSANRXXORTUKF-NSHDSACASA-N -1 1 278.312 0.767 50 0 CCAAMM C[C@@H](C(=O)NCCCc1nn[n-]n1)n1cc(Cl)cn1 ZINC000426510610 389670879 /nfs/dbraw/zinc/67/08/79/389670879.db2.gz JFJCFXWOLWBLKO-ZETCQYMHSA-N -1 1 283.723 0.360 50 0 CCAAMM Cc1nn[nH]c1C(=O)N1CCC[C@H](CCC(=O)[O-])C1 ZINC000426621651 389674507 /nfs/dbraw/zinc/67/45/07/389674507.db2.gz MBVGIRLZVBITSR-SECBINFHSA-N -1 1 266.301 0.830 50 0 CCAAMM O=C(NCCCc1nn[n-]n1)[C@@H]1Cc2ccccc2S1 ZINC000426683785 389676609 /nfs/dbraw/zinc/67/66/09/389676609.db2.gz JCCAMYZVPKCLCV-NSHDSACASA-N -1 1 289.364 0.966 50 0 CCAAMM NC(=O)c1nn(-c2ccc(Cl)cc2)c([O-])cc1=O ZINC000005763709 170138518 /nfs/dbraw/zinc/13/85/18/170138518.db2.gz YKKLSLWNJUXRGN-UHFFFAOYSA-N -1 1 265.656 0.690 50 0 CCAAMM O=C(Cc1nn[n-]n1)N1CCC2(CCOCC2)CC1 ZINC000072122558 176319909 /nfs/dbraw/zinc/31/99/09/176319909.db2.gz MITMYTYCCZPVGR-UHFFFAOYSA-N -1 1 265.317 0.161 50 0 CCAAMM Cc1cc(C(=O)N2CC[C@H](C(=O)[O-])[C@H](C)C2)n[nH]1 ZINC000310752806 545011380 /nfs/dbraw/zinc/01/13/80/545011380.db2.gz MDOWUORAQCVGKS-APPZFPTMSA-N -1 1 251.286 0.901 50 0 CCAAMM Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)[N-]C(=O)N(C)C1=O ZINC000009245065 278878252 /nfs/dbraw/zinc/87/82/52/278878252.db2.gz ZMGIRVCMSQMNQZ-HNNXBMFYSA-N -1 1 287.319 0.682 50 0 biogenic CCAAMM CCCCc1ncc(CN2CCN(CC(=O)[O-])C(=O)C2)[nH]1 ZINC000534659730 328342567 /nfs/dbraw/zinc/34/25/67/328342567.db2.gz ACUCXMKRTWTQLF-UHFFFAOYSA-N -1 1 294.355 0.481 50 0 CCAAMM Cc1nc2c([nH]1)CN(C(=O)N[C@H](C)C(=O)[O-])CC2 ZINC000828545737 821784607 /nfs/dbraw/zinc/78/46/07/821784607.db2.gz HJUPCMDWIXIRDA-ZCFIWIBFSA-N -1 1 252.274 0.259 50 0 CCAAMM COC(C[N-]S(=O)(=O)CC(=O)c1ccccc1)OC ZINC000725374974 850231713 /nfs/dbraw/zinc/23/17/13/850231713.db2.gz AHDVRBLZKVXACW-UHFFFAOYSA-N -1 1 287.337 0.408 50 0 CCAAMM Cc1cc(=O)[n-]c(NC(=O)CCc2ccc(=O)n(C)n2)n1 ZINC000096123964 185103683 /nfs/dbraw/zinc/10/36/83/185103683.db2.gz AHXIXZPKMXNEPM-UHFFFAOYSA-N -1 1 289.295 0.156 50 0 CCAAMM 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/nfs/dbraw/zinc/20/90/00/170209000.db2.gz VJCONJYUQIRPQG-UHFFFAOYSA-N -1 1 250.206 0.920 50 0 biogenic CCAAMM CCCn1cc(C(=O)N2CCN[C@@H](C(=O)[O-])C2)c(C)n1 ZINC000071404199 176155135 /nfs/dbraw/zinc/15/51/35/176155135.db2.gz MYGYNHWPKCWLMK-LLVKDONJSA-N -1 1 280.328 0.100 50 0 CCAAMM O=C([O-])c1cncc(NC(=O)C[C@H]2COCCN2)c1 ZINC000072122366 176320082 /nfs/dbraw/zinc/32/00/82/176320082.db2.gz XIUXDBBBYAPRLY-JTQLQIEISA-N -1 1 265.269 0.097 50 0 CCAAMM CC1=CC(=C2C(=O)[N-]C(=S)NC2=O)C=C(C)O1 ZINC000000125970 278493445 /nfs/dbraw/zinc/49/34/45/278493445.db2.gz GWPFJCARNYWGJA-UHFFFAOYSA-N -1 1 250.279 0.652 50 0 CCAAMM Cc1cc(C)nc(CN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])n1 ZINC000097674248 301260618 /nfs/dbraw/zinc/26/06/18/301260618.db2.gz LZOTUDFCXFSXDU-LBPRGKRZSA-N -1 1 287.323 0.828 50 0 CCAAMM CC(C)c1cc(CNC(=O)Cc2cc(=O)[n-][nH]c2=O)no1 ZINC000534652489 328337955 /nfs/dbraw/zinc/33/79/55/328337955.db2.gz PVUIOWSHSXIXGV-UHFFFAOYSA-N -1 1 292.295 0.858 50 0 CCAAMM C[C@H]1c2cccn2CCN1C(=O)Cc1cc(=O)[n-][nH]c1=O ZINC000067872685 525127468 /nfs/dbraw/zinc/12/74/68/525127468.db2.gz LSBRJEDCLLPATG-VIFPVBQESA-N -1 1 288.307 0.423 50 0 CCAAMM [NH3+][C@@H](CCc1cc(=O)oc2cc([O-])ccc12)C(=O)[O-] ZINC000095642936 185017229 /nfs/dbraw/zinc/01/72/29/185017229.db2.gz QEQAKQQRJFWPOR-JTQLQIEISA-N -1 1 263.249 0.843 50 0 CCAAMM CCC[C@@H](NC(=O)c1ccc(C#N)cn1)c1nn[n-]n1 ZINC000095411828 349609132 /nfs/dbraw/zinc/60/91/32/349609132.db2.gz DJXVNSDJONNRBV-SECBINFHSA-N -1 1 271.284 0.738 50 0 CCAAMM COc1ccc(S(=O)(=O)N2CCC(=O)[N-]2)cc1 ZINC000001402375 347955228 /nfs/dbraw/zinc/95/52/28/347955228.db2.gz HHNYQFMFYHHVAJ-UHFFFAOYSA-N -1 1 256.283 0.121 50 0 CCAAMM O=C([O-])[C@@H]1CNCCN1C(=O)OCc1ccccc1 ZINC000002539982 347968947 /nfs/dbraw/zinc/96/89/47/347968947.db2.gz KEIDRYXLYCWVSP-NSHDSACASA-N -1 1 264.281 0.682 50 0 CCAAMM O=C1[N-]C(=O)[C@](O)(c2ccc3cccnc3c2O)C(=O)N1 ZINC000013718954 348029158 /nfs/dbraw/zinc/02/91/58/348029158.db2.gz GJZCHWIYLWZQRJ-UHFFFAOYSA-N -1 1 287.231 0.334 50 0 CCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2C)o1 ZINC000030706252 348119882 /nfs/dbraw/zinc/11/98/82/348119882.db2.gz QBVWQHFEXSJXGB-QMMMGPOBSA-N -1 1 288.325 0.049 50 0 CCAAMM CCC[C@H](NCC(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)[O-] ZINC000036839502 348172829 /nfs/dbraw/zinc/17/28/29/348172829.db2.gz DUISVLDVEQMUAS-MXWKQRLJSA-N -1 1 272.345 0.465 50 0 CCAAMM COc1ccc(CCC(=O)NCc2nn[n-]n2)cc1 ZINC000044927020 348328253 /nfs/dbraw/zinc/32/82/53/348328253.db2.gz SUFNQIDJVBFRNJ-UHFFFAOYSA-N -1 1 261.285 0.457 50 0 CCAAMM Cc1cccc(CC(=O)N2CCN(C)[C@@H](C(=O)[O-])C2)c1 ZINC000067724160 348783266 /nfs/dbraw/zinc/78/32/66/348783266.db2.gz YJDOINOOGDMAOR-CYBMUJFWSA-N -1 1 276.336 0.765 50 0 CCAAMM CC[C@@H](C(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1 ZINC000252484879 352516824 /nfs/dbraw/zinc/51/68/24/352516824.db2.gz GJWLHASPPICQSG-NSHDSACASA-N -1 1 266.297 0.901 50 0 CCAAMM COC(=O)C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000004328080 388759081 /nfs/dbraw/zinc/75/90/81/388759081.db2.gz 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