smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)[C@](c2ccccc2)(C2CCOCC2)N1 ZINC000001595664 355940732 /nfs/dbraw/zinc/94/07/32/355940732.db2.gz AIGWVVJZCOAZQM-AWEZNQCLSA-N -1 3 260.293 1.148 40 0 CDABHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000081460 355884228 /nfs/dbraw/zinc/88/42/28/355884228.db2.gz MTIHTPRODUBSRF-VIFPVBQESA-N -1 3 250.220 1.646 40 0 CDABHM Cc1ccc(C(=O)N2CCC[C@@H]2c2nc(C)cc(=O)[n-]2)cn1 ZINC000019214877 356477263 /nfs/dbraw/zinc/47/72/63/356477263.db2.gz XVMSDHLIOQNLMZ-CYBMUJFWSA-N -1 3 298.346 1.759 40 0 CDABHM CCN1CCN(CCCOc2cccc(C(=O)[O-])c2)CC1 ZINC000019798146 358142912 /nfs/dbraw/zinc/14/29/12/358142912.db2.gz OEKHZYJIKFOGIX-UHFFFAOYSA-N -1 3 292.379 1.791 40 0 CDABHM COc1cc([C@H](N)C(=O)[O-])cc(Br)c1OC ZINC000004227607 360537262 /nfs/dbraw/zinc/53/72/62/360537262.db2.gz SVUOEMNXQUFUNA-QMMMGPOBSA-N -1 3 290.113 1.551 40 0 CDABHM CC[C@@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000571590 364198333 /nfs/dbraw/zinc/19/83/33/364198333.db2.gz DIVYQZBWANGFAU-SECBINFHSA-N -1 3 270.354 1.586 40 0 CDABHM CCNC(=O)CO[N-]C(=O)CCCc1ccccc1 ZINC000079002838 374755183 /nfs/dbraw/zinc/75/51/83/374755183.db2.gz HMPZJAVIDTXSCU-UHFFFAOYSA-N -1 3 264.325 1.193 40 0 CDABHM Cc1cc(C(=O)N2CCC[C@@H](c3cnccn3)C2)[n-]c(=O)n1 ZINC000257329650 190034830 /nfs/dbraw/zinc/03/48/30/190034830.db2.gz XKVSDGCQUCVMKR-LLVKDONJSA-N -1 3 299.334 1.300 40 0 CDABHM CC[C@@H](CO)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717124 391568215 /nfs/dbraw/zinc/56/82/15/391568215.db2.gz QQCMOZXESDARQH-NSHDSACASA-N -1 3 287.743 1.664 40 0 CDABHM COC(=O)c1ccc(Oc2cccc(-c3nnn[n-]3)c2)nc1 ZINC000040448870 174265473 /nfs/dbraw/zinc/26/54/73/174265473.db2.gz IARKDGZDQPEMNO-UHFFFAOYSA-N -1 3 297.274 1.841 40 0 CDABHM COC(=O)c1ccc(Oc2cccc(-c3nn[n-]n3)c2)nc1 ZINC000040448870 174265474 /nfs/dbraw/zinc/26/54/74/174265474.db2.gz IARKDGZDQPEMNO-UHFFFAOYSA-N -1 3 297.274 1.841 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CCCN(Cc3nccn3C)C2)n1 ZINC000072351243 176374530 /nfs/dbraw/zinc/37/45/30/176374530.db2.gz FNWATAVFRQAPCC-LBPRGKRZSA-N -1 3 287.367 1.604 40 0 CDABHM Cc1nc(C2CCN(c3cnccn3)CC2)cc(=O)[n-]1 ZINC000072380825 279081417 /nfs/dbraw/zinc/08/14/17/279081417.db2.gz QHPDUNCGFJTCTQ-UHFFFAOYSA-N -1 3 271.324 1.252 40 0 CDABHM COc1ccccc1CN1CCc2nc(C)[n-]c(=O)c2C1 ZINC000012113716 356287157 /nfs/dbraw/zinc/28/71/57/356287157.db2.gz FYZMAEXSENNAHW-UHFFFAOYSA-N -1 3 285.347 1.645 40 0 CDABHM CCCC(=O)N1CCc2nc(C(C)C)[n-]c(=O)c2CC1 ZINC000019501635 356487478 /nfs/dbraw/zinc/48/74/78/356487478.db2.gz XTJQTQOZCQIKOD-UHFFFAOYSA-N -1 3 277.368 1.621 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)c2ccncc2)n1 ZINC000019118183 356475303 /nfs/dbraw/zinc/47/53/03/356475303.db2.gz WIUXDXCQXWNJAC-GFCCVEGCSA-N -1 3 284.319 1.863 40 0 CDABHM Nc1cc(=O)[n-]c(COc2ccccc2Cl)n1 ZINC000049468788 357217119 /nfs/dbraw/zinc/21/71/19/357217119.db2.gz NXFHNZJVTCNHFX-UHFFFAOYSA-N -1 3 251.673 1.585 40 0 CDABHM O=C(Nc1ncccc1[O-])[C@@H]1CCCN(C(=O)C2CC2)C1 ZINC000060336778 357226660 /nfs/dbraw/zinc/22/66/60/357226660.db2.gz UWNDEYYBLSSLGP-LLVKDONJSA-N -1 3 289.335 1.374 40 0 CDABHM CN1CCN([C@@H](Cc2cccc(Cl)c2)C(=O)[O-])CC1 ZINC000057590984 357361445 /nfs/dbraw/zinc/36/14/45/357361445.db2.gz XMHREQBOBGVABC-ZDUSSCGKSA-N -1 3 282.771 1.583 40 0 CDABHM O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)C(=O)Nc1ccccc1[O-] ZINC000036360976 357828327 /nfs/dbraw/zinc/82/83/27/357828327.db2.gz HAQMKUAGZVQHLG-GRYCIOLGSA-N -1 3 286.331 1.659 40 0 CDABHM Cc1ccc(S(=O)(=O)c2ccc(=O)[n-]n2)cc1 ZINC000011536215 358700606 /nfs/dbraw/zinc/70/06/06/358700606.db2.gz SGMDNRFRSNYBCA-UHFFFAOYSA-N -1 3 250.279 1.323 40 0 in-vivo CDABHM CCCn1nccc1[C@H]1CCCN1CCC(=O)[O-] ZINC000012398694 284133519 /nfs/dbraw/zinc/13/35/19/284133519.db2.gz XHHVTERRNBTBTP-LLVKDONJSA-N -1 3 251.330 1.905 40 0 CDABHM Cc1cnn(CCC(=O)N2NC=C[C@]2([O-])C(F)(F)F)c1 ZINC000006925345 170255935 /nfs/dbraw/zinc/25/59/35/170255935.db2.gz QRVATFZRCNICAD-JTQLQIEISA-N -1 3 290.245 1.051 40 0 CDABHM CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCC(=O)[O-] ZINC000008300508 568584400 /nfs/dbraw/zinc/58/44/00/568584400.db2.gz BLQYXAPSRZEXPO-SDDRHHMPSA-N -1 3 268.357 1.088 40 0 biogenic,in-vitro CDABHM CCCCNC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000001621247 355941824 /nfs/dbraw/zinc/94/18/24/355941824.db2.gz MKPFUIRVMABOMY-ZDUSSCGKSA-N -1 3 278.352 1.536 40 0 CDABHM NC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937554 356518203 /nfs/dbraw/zinc/51/82/03/356518203.db2.gz OEQWPRGNHIAYIA-UHFFFAOYSA-N -1 3 263.684 1.118 40 0 CDABHM O=c1cc(Nc2cccc3ccccc32)[nH]c(=O)[n-]1 ZINC000000322363 359507197 /nfs/dbraw/zinc/50/71/97/359507197.db2.gz MBZFANWCRWUDIY-UHFFFAOYSA-N -1 3 253.261 1.960 40 0 CDABHM CCc1nc(C[N-]S(=O)(=O)c2ccc(C)cc2)no1 ZINC000006169029 359664651 /nfs/dbraw/zinc/66/46/51/359664651.db2.gz GUQBWMPTFQKTQF-UHFFFAOYSA-N -1 3 281.337 1.419 40 0 CDABHM COC[C@H]1CCOC12CN(C(=O)c1cccc([O-])c1)C2 ZINC000306140859 374972227 /nfs/dbraw/zinc/97/22/27/374972227.db2.gz VFSBQJXHLOGISR-GFCCVEGCSA-N -1 3 277.320 1.270 40 0 CDABHM Cc1nc([C@@H]2CN(Cc3cncs3)CCO2)cc(=O)[n-]1 ZINC000257292357 190027513 /nfs/dbraw/zinc/02/75/13/190027513.db2.gz QLCNVHRJOASRHD-LBPRGKRZSA-N -1 3 292.364 1.521 40 0 CDABHM CC[C@@H](CO)NCc1ccccc1OCC(=O)[O-] ZINC000062716826 391564015 /nfs/dbraw/zinc/56/40/15/391564015.db2.gz FXLXQYVRQHTWNW-NSHDSACASA-N -1 3 253.298 1.011 40 0 CDABHM O=c1[n-]cnc2nc3c(nc12)CCc1ccccc1-3 ZINC000008655152 296595052 /nfs/dbraw/zinc/59/50/52/296595052.db2.gz NSAVTKCBEPQEOU-UHFFFAOYSA-N -1 3 250.261 1.891 40 0 CDABHM Cc1ncc(CO)c([C@H]2NOCc3ncsc32)c1[O-] ZINC000001726579 169751225 /nfs/dbraw/zinc/75/12/25/169751225.db2.gz ICDPLBDOWRQKAD-SNVBAGLBSA-N -1 3 279.321 1.169 40 0 CDABHM COc1cc([C@@H]([NH3+])CC(=O)[O-])cc(Br)c1[O-] ZINC000008022707 170314504 /nfs/dbraw/zinc/31/45/04/170314504.db2.gz KAIRXKGTHYKGLW-ZETCQYMHSA-N -1 3 290.113 1.638 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccccn1)C2 ZINC000072373672 176385020 /nfs/dbraw/zinc/38/50/20/176385020.db2.gz FKTCKXHHXDHSQC-UHFFFAOYSA-N -1 3 256.309 1.444 40 0 CDABHM CCOC(=O)c1c[n-]c2ccc3c(nc(C)n3C)c2c1=O ZINC000005479008 276443240 /nfs/dbraw/zinc/44/32/40/276443240.db2.gz FWOZMMPQXOSAEB-UHFFFAOYSA-N -1 3 285.303 1.900 40 0 CDABHM COc1ccccc1-n1c(C)nc2[n-]ncc2c1=O ZINC000005478807 295344864 /nfs/dbraw/zinc/34/48/64/295344864.db2.gz ZNOHTERAXAFWFN-UHFFFAOYSA-N -1 3 256.265 1.426 40 0 CDABHM COc1ccccc1-n1c(C)nc2n[n-]cc2c1=O ZINC000005478807 295344865 /nfs/dbraw/zinc/34/48/65/295344865.db2.gz ZNOHTERAXAFWFN-UHFFFAOYSA-N -1 3 256.265 1.426 40 0 CDABHM O=S(=O)([N-]CCn1ccnc1C1CC1)c1cccs1 ZINC000225568241 358483666 /nfs/dbraw/zinc/48/36/66/358483666.db2.gz BBVGVUVKANVXDT-UHFFFAOYSA-N -1 3 297.405 1.801 40 0 CDABHM Cc1ccc(CCNn2cnc3c2nc[n-]c3=O)cc1 ZINC000017014185 356451588 /nfs/dbraw/zinc/45/15/88/356451588.db2.gz ZHVSPHZRDGVGEA-UHFFFAOYSA-N -1 3 269.308 1.214 40 0 CDABHM COCCC(=O)N1CCC[C@@H]1c1nc(C(C)C)cc(=O)[n-]1 ZINC000019452527 356485467 /nfs/dbraw/zinc/48/54/67/356485467.db2.gz PXRPAKKTCXZQSS-GFCCVEGCSA-N -1 3 293.367 1.593 40 0 CDABHM CN(C)C(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000020107414 356525960 /nfs/dbraw/zinc/52/59/60/356525960.db2.gz QKFDZNWNMIJBAQ-UHFFFAOYSA-N -1 3 276.745 1.413 40 0 CDABHM Cc1ccc([O-])c(C(=O)NO[C@@H]2CCCCO2)c1 ZINC000060333063 357214877 /nfs/dbraw/zinc/21/48/77/357214877.db2.gz TWLNNLZJCYXMBB-GFCCVEGCSA-N -1 3 251.282 1.889 40 0 CDABHM C[C@H]1CCCC[C@@H]1C(=O)Nc1[n-]nnc1C(=O)NC1CC1 ZINC000333322481 205218172 /nfs/dbraw/zinc/21/81/72/205218172.db2.gz BEXKXDJERRRJAD-WPRPVWTQSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@H]1CCCC[C@@H]1C(=O)Nc1nn[n-]c1C(=O)NC1CC1 ZINC000333322481 205218177 /nfs/dbraw/zinc/21/81/77/205218177.db2.gz BEXKXDJERRRJAD-WPRPVWTQSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@H]1CCCC[C@@H]1C(=O)Nc1n[n-]nc1C(=O)NC1CC1 ZINC000333322481 205218181 /nfs/dbraw/zinc/21/81/81/205218181.db2.gz BEXKXDJERRRJAD-WPRPVWTQSA-N -1 3 291.355 1.462 40 0 CDABHM O=C(NCc1ccc(Cl)cc1)c1cc(=O)[n-]cn1 ZINC000225524099 375142449 /nfs/dbraw/zinc/14/24/49/375142449.db2.gz CKEIFTJYHQFHIE-UHFFFAOYSA-N -1 3 263.684 1.766 40 0 CDABHM CCC(CC)N1CC[C@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257310007 190032056 /nfs/dbraw/zinc/03/20/56/190032056.db2.gz UDIHQIRJEINCIT-JTQLQIEISA-N -1 3 285.413 1.791 40 0 CDABHM CCC(CC)N1CC[C@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257310007 190032057 /nfs/dbraw/zinc/03/20/57/190032057.db2.gz UDIHQIRJEINCIT-JTQLQIEISA-N -1 3 285.413 1.791 40 0 CDABHM Cc1cc(=O)[n-]c([C@]2(C)CCCN2C(=O)c2ccno2)n1 ZINC000257314148 190032353 /nfs/dbraw/zinc/03/23/53/190032353.db2.gz UVNWCYCVSPJNEY-AWEZNQCLSA-N -1 3 288.307 1.630 40 0 CDABHM CCOC(=O)Cc1n[n-]c(CNc2cccc(C)c2)n1 ZINC000040175865 391956949 /nfs/dbraw/zinc/95/69/49/391956949.db2.gz UDMSNDMYIHVTOT-UHFFFAOYSA-N -1 3 274.324 1.831 40 0 CDABHM CCOC(=O)Cc1nnc(CNc2cccc(C)c2)[n-]1 ZINC000040175865 391956960 /nfs/dbraw/zinc/95/69/60/391956960.db2.gz UDMSNDMYIHVTOT-UHFFFAOYSA-N -1 3 274.324 1.831 40 0 CDABHM CCOC(=O)Cc1nc(CNc2cccc(C)c2)n[n-]1 ZINC000040175865 391956967 /nfs/dbraw/zinc/95/69/67/391956967.db2.gz UDMSNDMYIHVTOT-UHFFFAOYSA-N -1 3 274.324 1.831 40 0 CDABHM Cc1ccc2c(c1)[n-]cc(C(=O)NC[C@H]1CCCO1)c2=O ZINC000004861606 170032254 /nfs/dbraw/zinc/03/22/54/170032254.db2.gz RYOXFMYSXFCPKN-LLVKDONJSA-N -1 3 286.331 1.745 40 0 CDABHM CC[C@@H](C)OC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166686 174198147 /nfs/dbraw/zinc/19/81/47/174198147.db2.gz AXPRYBIGXVIFEJ-PSASIEDQSA-N -1 3 265.400 1.253 40 0 CDABHM CC(=O)N1CCC[C@@H](c2cnc([N-]c3ncccn3)cn2)C1 ZINC000072361745 176377826 /nfs/dbraw/zinc/37/78/26/176377826.db2.gz BOWLCQSSWDYXHI-GFCCVEGCSA-N -1 3 298.350 1.736 40 0 CDABHM Cc1cc([N-]C(=O)[C@@H](C)S(=O)(=O)C2CCCC2)on1 ZINC000078556388 177353882 /nfs/dbraw/zinc/35/38/82/177353882.db2.gz GXXKSUGUYSIZFD-SECBINFHSA-N -1 3 286.353 1.667 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CC[C@@H]1CN(C(=O)c3ccco3)C[C@H]21 ZINC000072397494 293399878 /nfs/dbraw/zinc/39/98/78/293399878.db2.gz BBXRNYNPHHCXNW-PWSUYJOCSA-N -1 3 299.330 1.473 40 0 CDABHM O=C([N-]c1nc(CC2CC2)ns1)c1cc2n(n1)CCO2 ZINC000685939036 539043154 /nfs/dbraw/zinc/04/31/54/539043154.db2.gz LQZCRMOIUVWADV-UHFFFAOYSA-N -1 3 291.336 1.332 40 0 CDABHM Clc1cnc(N2CCC[C@H](c3nnn[n-]3)C2)nc1 ZINC000161008482 347065329 /nfs/dbraw/zinc/06/53/29/347065329.db2.gz SNXAZGMQUFTFOV-ZETCQYMHSA-N -1 3 265.708 1.027 40 0 CDABHM Clc1cnc(N2CCC[C@H](c3nn[n-]n3)C2)nc1 ZINC000161008482 347065331 /nfs/dbraw/zinc/06/53/31/347065331.db2.gz SNXAZGMQUFTFOV-ZETCQYMHSA-N -1 3 265.708 1.027 40 0 CDABHM C1CC1c1nsc(N2CCC[C@H](c3nnn[n-]3)C2)n1 ZINC000161017548 347077117 /nfs/dbraw/zinc/07/71/17/347077117.db2.gz ZKZCMVYJPFBOFG-QMMMGPOBSA-N -1 3 277.357 1.313 40 0 CDABHM C1CC1c1nsc(N2CCC[C@H](c3nn[n-]n3)C2)n1 ZINC000161017548 347077120 /nfs/dbraw/zinc/07/71/20/347077120.db2.gz ZKZCMVYJPFBOFG-QMMMGPOBSA-N -1 3 277.357 1.313 40 0 CDABHM C/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1C ZINC000102958798 185801066 /nfs/dbraw/zinc/80/10/66/185801066.db2.gz JFEJFCYFSFBNSU-WYMLVPIESA-N -1 3 263.322 1.089 40 0 CDABHM [O-]c1ccc(Br)c(CN2CCOCC2)c1 ZINC000090413558 358474619 /nfs/dbraw/zinc/47/46/19/358474619.db2.gz XWWDNECCSCAZRB-UHFFFAOYSA-N -1 3 272.142 1.987 40 0 CDABHM Nc1cc(=O)n(Cc2csc(-c3ccccc3)n2)[n-]1 ZINC000001589631 355941249 /nfs/dbraw/zinc/94/12/49/355941249.db2.gz SURXOPDSSDHZIN-UHFFFAOYSA-N -1 3 272.333 1.815 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)C[C@H]1CC[C@@H](C2)N1C(=O)C1CCC1 ZINC000019286301 356479768 /nfs/dbraw/zinc/47/97/68/356479768.db2.gz NGRGVFURWQPCOU-NEPJUHHUSA-N -1 3 287.363 1.337 40 0 CDABHM COc1ncc(CN[C@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759998 375893130 /nfs/dbraw/zinc/89/31/30/375893130.db2.gz CTPOJCWWNYRQPU-CYBMUJFWSA-N -1 3 287.319 1.271 40 0 CDABHM CC(=O)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000257339733 190036933 /nfs/dbraw/zinc/03/69/33/190036933.db2.gz ZCYQHRDLANGLRO-LBPRGKRZSA-N -1 3 284.319 1.580 40 0 CDABHM Brc1nc2c([n-]1)N=CN1CCS[C@H]21 ZINC000016138200 391487656 /nfs/dbraw/zinc/48/76/56/391487656.db2.gz LMNAYYGJYBCHME-ZCFIWIBFSA-N -1 3 259.132 1.893 40 0 CDABHM COc1cc(CNC[C@@H]2CCCO2)ccc1OCC(=O)[O-] ZINC000062716895 392802555 /nfs/dbraw/zinc/80/25/55/392802555.db2.gz XAQKLEWLIKRFML-LBPRGKRZSA-N -1 3 295.335 1.427 40 0 CDABHM N[C@@H](CC(=O)[O-])c1cc(Br)cs1 ZINC000020475016 171219378 /nfs/dbraw/zinc/21/93/78/171219378.db2.gz NOOFILCZCFLGBV-YFKPBYRVSA-N -1 3 250.117 1.985 40 0 CDABHM NC[C@@H](c1cccc(Cl)c1)N1CC[C@H](C(=O)[O-])C1 ZINC000035622881 172303999 /nfs/dbraw/zinc/30/39/99/172303999.db2.gz OFYQCQTXNGVHCI-JQWIXIFHSA-N -1 3 268.744 1.746 40 0 CDABHM OCCN1CCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377403 176385981 /nfs/dbraw/zinc/38/59/81/176385981.db2.gz CXQAYBQIKAGLAA-GFCCVEGCSA-N -1 3 286.339 1.139 40 0 CDABHM C[C@@H]1CN(Cc2ccc(C(=O)[O-])cc2)[C@@H](C)CN1C ZINC000263574014 297030739 /nfs/dbraw/zinc/03/07/39/297030739.db2.gz NEUIYFPCUUWPGC-NEPJUHHUSA-N -1 3 262.353 1.909 40 0 CDABHM CCc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)c2cccnc2)n1 ZINC000019522550 356489493 /nfs/dbraw/zinc/48/94/93/356489493.db2.gz XVDIVIPUQWHYMF-ZDUSSCGKSA-N -1 3 298.346 1.705 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CCCN(c3cnccn3)C2)n1 ZINC000072380886 357831782 /nfs/dbraw/zinc/83/17/82/357831782.db2.gz BXZXWUCSHDPZDF-NSHDSACASA-N -1 3 271.324 1.252 40 0 CDABHM O=C([O-])COc1ccc(Cl)cc1CNCCCCO ZINC000062717147 391060412 /nfs/dbraw/zinc/06/04/12/391060412.db2.gz YYBDXTANCBLMFP-UHFFFAOYSA-N -1 3 287.743 1.666 40 0 CDABHM C[C@H]1CC[C@H]2[C@H](C1)O[C@H]1c3c([nH]c(=O)[n-]c3=O)O[C@@]21C ZINC000257260973 300075817 /nfs/dbraw/zinc/07/58/17/300075817.db2.gz LFHMKCMSMSAZIC-AQEUOKOCSA-N -1 3 278.308 1.915 40 0 CDABHM Cc1nnsc1C(=O)[N-]c1onc2c1CSC2 ZINC000044451165 175176304 /nfs/dbraw/zinc/17/63/04/175176304.db2.gz RIBMXEMRWJKEPZ-UHFFFAOYSA-N -1 3 268.323 1.834 40 0 CDABHM c1cnc([N-]c2nccc([C@H]3CCCCN3)n2)nc1 ZINC000072376730 176384953 /nfs/dbraw/zinc/38/49/53/176384953.db2.gz VWFZWPUTOFPTLV-SNVBAGLBSA-N -1 3 256.313 1.825 40 0 CDABHM N[C@H](Cc1ccc(Br)cc1)c1nn[n-]n1 ZINC000006512406 295332238 /nfs/dbraw/zinc/33/22/38/295332238.db2.gz LYDDRAFHGGTXPO-MRVPVSSYSA-N -1 3 268.118 1.205 40 0 CDABHM N[C@H](Cc1ccc(Br)cc1)c1nnn[n-]1 ZINC000006512406 295332240 /nfs/dbraw/zinc/33/22/40/295332240.db2.gz LYDDRAFHGGTXPO-MRVPVSSYSA-N -1 3 268.118 1.205 40 0 CDABHM CCCOC(=O)c1cc2c(c(=O)[n-]1)COC(=O)[C@]2(O)CC ZINC000039155977 342097631 /nfs/dbraw/zinc/09/76/31/342097631.db2.gz BBTZLXDLDUPAAC-AWEZNQCLSA-N -1 3 295.291 1.008 40 0 CDABHM CN1CCN(CCCOc2cccc(C(=O)[O-])c2)CC1 ZINC000019798120 358143315 /nfs/dbraw/zinc/14/33/15/358143315.db2.gz WOQVZMIMRZPUAV-UHFFFAOYSA-N -1 3 278.352 1.401 40 0 CDABHM O=C([O-])CN1CCCN(C(=O)OCc2ccccc2)CC1 ZINC000061125951 359829257 /nfs/dbraw/zinc/82/92/57/359829257.db2.gz GZZVDIYNYSHIJZ-UHFFFAOYSA-N -1 3 292.335 1.416 40 0 CDABHM CSCC[C@H](NCc1cnc(NC(C)C)nc1)C(=O)[O-] ZINC000062717667 364837947 /nfs/dbraw/zinc/83/79/47/364837947.db2.gz NFUWJFIEMAFRAT-NSHDSACASA-N -1 3 298.412 1.593 40 0 CDABHM CC[C@H](C(=O)[O-])N1CCC[C@@](O)(C(F)(F)F)C1 ZINC000358369234 367637174 /nfs/dbraw/zinc/63/71/74/367637174.db2.gz NQZGVIJNVIFROD-APPZFPTMSA-N -1 3 255.236 1.239 40 0 CDABHM CCCn1[n-]cc/c1=N\C(=O)COc1cccnc1Cl ZINC000102738146 373715224 /nfs/dbraw/zinc/71/52/24/373715224.db2.gz OYQIJQKKGQWNOT-GZTJUZNOSA-N -1 3 294.742 1.781 40 0 CDABHM CCC[C@H](C)[C@H]1CCCN1CC(=O)NCC(=O)[O-] ZINC000225569234 375164916 /nfs/dbraw/zinc/16/49/16/375164916.db2.gz PWNFWQRCPZUIAR-WDEREUQCSA-N -1 3 256.346 1.088 40 0 CDABHM Cc1nc([C@H]2CN(Cc3nccs3)CCO2)cc(=O)[n-]1 ZINC000257238344 190018055 /nfs/dbraw/zinc/01/80/55/190018055.db2.gz HKNMBENHMBYGGD-LLVKDONJSA-N -1 3 292.364 1.521 40 0 CDABHM COC[C@@H]([N-]S(=O)(=O)c1ccc(C)o1)[C@@H]1CCCO1 ZINC000331202478 376723668 /nfs/dbraw/zinc/72/36/68/376723668.db2.gz QTVNNAYAFAGXTK-MNOVXSKESA-N -1 3 289.353 1.060 40 0 CDABHM Cn1cccc1[C@@H](O)C[N-]S(=O)(=O)c1cccs1 ZINC000077101767 177224066 /nfs/dbraw/zinc/22/40/66/177224066.db2.gz SABDGHLTSXZQFW-JTQLQIEISA-N -1 3 286.378 1.099 40 0 CDABHM O=C1[N-]C(=O)[C@@H](c2cc(Br)ccc2F)N1 ZINC000060392929 260230525 /nfs/dbraw/zinc/23/05/25/260230525.db2.gz JRAQGXQHHGVVAT-SSDOTTSWSA-N -1 3 273.061 1.469 40 0 CDABHM Cc1[n-]c2c(cnn2C)c(=O)c1I ZINC000225814788 326975450 /nfs/dbraw/zinc/97/54/50/326975450.db2.gz FVPCGQLOYZCPAT-UHFFFAOYSA-N -1 3 289.076 1.587 40 0 CDABHM CC(C)c1cc(=O)[n-]c([C@@H]2CCCN2C(=O)C2CC2)n1 ZINC000019452496 356485991 /nfs/dbraw/zinc/48/59/91/356485991.db2.gz FUMANUIOXOSGJW-LBPRGKRZSA-N -1 3 275.352 1.967 40 0 CDABHM CCn1nnnc1[N-]C(=O)c1ccc(Br)o1 ZINC000000514953 390136711 /nfs/dbraw/zinc/13/67/11/390136711.db2.gz BPXPCUWCLHNQEL-UHFFFAOYSA-N -1 3 286.089 1.301 40 0 CDABHM O=C([O-])c1ccc(CNC[C@H]2Cn3ccnc3CO2)cc1 ZINC000096269263 393173470 /nfs/dbraw/zinc/17/34/70/393173470.db2.gz CMXQTHGWFMZXDZ-ZDUSSCGKSA-N -1 3 287.319 1.270 40 0 biogenic,in-vitro CDABHM CN(C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020493579 171226602 /nfs/dbraw/zinc/22/66/02/171226602.db2.gz NDTXYZARUYHELI-UHFFFAOYSA-N -1 3 276.745 1.413 40 0 CDABHM CCCCOC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166656 174198437 /nfs/dbraw/zinc/19/84/37/174198437.db2.gz SYGRTCSEVDGWNH-SNVBAGLBSA-N -1 3 265.400 1.255 40 0 CDABHM CC(=O)N1CCC[C@@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000072354323 176375163 /nfs/dbraw/zinc/37/51/63/176375163.db2.gz BSLGFCJGKMACNE-GFCCVEGCSA-N -1 3 298.350 1.736 40 0 CDABHM CO[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)nc1)C(C)C ZINC000074972646 366120733 /nfs/dbraw/zinc/12/07/33/366120733.db2.gz HRCQBUFMVFZBTM-JTQLQIEISA-N -1 3 292.788 1.684 40 0 CDABHM CSc1nnc(NC(=O)c2ccc(F)cc2)[n-]1 ZINC000016248681 356434836 /nfs/dbraw/zinc/43/48/36/356434836.db2.gz ZJLBHYQTVSQFLV-UHFFFAOYSA-N -1 3 252.274 1.918 40 0 CDABHM CSc1n[n-]c(NC(=O)c2ccc(F)cc2)n1 ZINC000016248681 356434840 /nfs/dbraw/zinc/43/48/40/356434840.db2.gz ZJLBHYQTVSQFLV-UHFFFAOYSA-N -1 3 252.274 1.918 40 0 CDABHM CSc1nc(NC(=O)c2ccc(F)cc2)n[n-]1 ZINC000016248681 356434845 /nfs/dbraw/zinc/43/48/45/356434845.db2.gz ZJLBHYQTVSQFLV-UHFFFAOYSA-N -1 3 252.274 1.918 40 0 CDABHM CC(C)c1nc2c(c(=O)[n-]1)CCN(Cc1ccccn1)CC2 ZINC000019453779 356485788 /nfs/dbraw/zinc/48/57/88/356485788.db2.gz UMHZWBNMXWMYTL-UHFFFAOYSA-N -1 3 298.390 1.889 40 0 CDABHM CCCc1c(COC)nc(N2CCN(CC)CC2)[n-]c1=O ZINC000022448481 356612510 /nfs/dbraw/zinc/61/25/10/356612510.db2.gz PESXJNSWWHWPBA-UHFFFAOYSA-N -1 3 294.399 1.011 40 0 CDABHM CN1CCN(CCCOc2ccccc2C(=O)[O-])CC1 ZINC000019798122 358143232 /nfs/dbraw/zinc/14/32/32/358143232.db2.gz AZMFXICEMDTGNW-UHFFFAOYSA-N -1 3 278.352 1.401 40 0 CDABHM CCSc1ncc(CNCCCC(=O)[O-])cn1 ZINC000062717339 262299218 /nfs/dbraw/zinc/29/92/18/262299218.db2.gz FBSQOWWILREDGK-UHFFFAOYSA-N -1 3 255.343 1.543 40 0 CDABHM O=C1[N-]C(=O)[C@H](c2cc(Br)cs2)N1 ZINC000100908172 356886981 /nfs/dbraw/zinc/88/69/81/356886981.db2.gz YMTJREZOYSGUDB-YFKPBYRVSA-N -1 3 261.100 1.391 40 0 CDABHM CC(C)(C)OC(=O)NC[C@H]1CCCN1CC(=O)[O-] ZINC000079410395 356991945 /nfs/dbraw/zinc/99/19/45/356991945.db2.gz PSZSZEWAVUEAEW-SECBINFHSA-N -1 3 258.318 1.060 40 0 CDABHM O=S(=O)([N-][C@H]1CCC[C@H](O)C1)c1ccc(Cl)s1 ZINC000075156886 367934052 /nfs/dbraw/zinc/93/40/52/367934052.db2.gz WRKJYHMDXJYSCB-YUMQZZPRSA-N -1 3 295.813 1.983 40 0 CDABHM CCOC1CN(C(=O)c2ccc(C(C)=O)c([O-])c2)C1 ZINC000331986081 204362985 /nfs/dbraw/zinc/36/29/85/204362985.db2.gz OVZNHDHHUKZZPG-UHFFFAOYSA-N -1 3 263.293 1.456 40 0 CDABHM Cc1ccc([C@@H](O)C[N-]S(=O)(=O)c2cccs2)o1 ZINC000049026847 373981896 /nfs/dbraw/zinc/98/18/96/373981896.db2.gz WOKSIVVTGAGCGA-VIFPVBQESA-N -1 3 287.362 1.661 40 0 CDABHM C[C@H](O)[C@H](NCc1cnc(-c2ccccc2)nc1)C(=O)[O-] ZINC000218768641 375857136 /nfs/dbraw/zinc/85/71/36/375857136.db2.gz KWFYDRVAFCMMKW-GWCFXTLKSA-N -1 3 287.319 1.067 40 0 CDABHM COC[C@H]([N-]S(=O)(=O)c1ccc(C)o1)[C@@H]1CCCO1 ZINC000331202479 376724139 /nfs/dbraw/zinc/72/41/39/376724139.db2.gz QTVNNAYAFAGXTK-QWRGUYRKSA-N -1 3 289.353 1.060 40 0 CDABHM CC(C)(C)OC(=O)NCCC(=O)[N-]C1=NCCS1 ZINC000046551713 378629335 /nfs/dbraw/zinc/62/93/35/378629335.db2.gz IZVMRSSJEQESSF-UHFFFAOYSA-N -1 3 273.358 1.120 40 0 CDABHM CC[C@H](C)NC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000164574258 391006514 /nfs/dbraw/zinc/00/65/14/391006514.db2.gz RGGXFFIXNMGDFD-VIFPVBQESA-N -1 3 275.308 1.237 40 0 CDABHM CC[C@H](C)NC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000164574258 391006519 /nfs/dbraw/zinc/00/65/19/391006519.db2.gz RGGXFFIXNMGDFD-VIFPVBQESA-N -1 3 275.308 1.237 40 0 CDABHM CC(C)OCCC[N-]S(=O)(=O)c1cccs1 ZINC000003907370 527948469 /nfs/dbraw/zinc/94/84/69/527948469.db2.gz JZBDTFVUMWCGSX-UHFFFAOYSA-N -1 3 263.384 1.842 40 0 CDABHM O=S(=O)([N-]CC1(CO)CC1)c1ccc(Cl)s1 ZINC000049030121 355930307 /nfs/dbraw/zinc/93/03/07/355930307.db2.gz QMEYFSFKBDUPSB-UHFFFAOYSA-N -1 3 281.786 1.452 40 0 CDABHM CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1 ZINC000001570246 355939877 /nfs/dbraw/zinc/93/98/77/355939877.db2.gz YQKFQNHJVIDSSM-NWDGAFQWSA-N -1 3 280.324 1.008 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1cc(F)ccc1F)CC2 ZINC000012732941 356320595 /nfs/dbraw/zinc/32/05/95/356320595.db2.gz IJRGONCYRZXQDB-UHFFFAOYSA-N -1 3 291.301 1.915 40 0 CDABHM Cc1cc(Cl)ccc1C[C@@H](C(=O)[O-])N1CCOCC1 ZINC000057592749 357361293 /nfs/dbraw/zinc/36/12/93/357361293.db2.gz XPKYOBCSNXVPRS-ZDUSSCGKSA-N -1 3 283.755 1.976 40 0 CDABHM CN(C(=O)OCc1ccccc1)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079413637 358070281 /nfs/dbraw/zinc/07/02/81/358070281.db2.gz VJPNLJCQXWXQAR-ZDUSSCGKSA-N -1 3 292.335 1.414 40 0 CDABHM CC(C)(C)C(=O)NC(=S)Nc1ncccc1[O-] ZINC000021596395 358963537 /nfs/dbraw/zinc/96/35/37/358963537.db2.gz ZLOFEEYGWCLYFH-UHFFFAOYSA-N -1 3 253.327 1.646 40 0 CDABHM Cc1nc[nH]c1CN1CCO[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257271685 190024299 /nfs/dbraw/zinc/02/42/99/190024299.db2.gz MZJAWLRHWQNNKG-ZDUSSCGKSA-N -1 3 289.339 1.096 40 0 CDABHM Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@@H](O)[C@@H]2O)c([O-])c1 ZINC000257299704 190029166 /nfs/dbraw/zinc/02/91/66/190029166.db2.gz RRDACEWKSCUAKS-UMVBOHGHSA-N -1 3 293.363 1.437 40 0 CDABHM Cc1cc(C(=O)N2CCC[C@H](c3cnccn3)C2)[n-]c(=O)n1 ZINC000257329651 190034503 /nfs/dbraw/zinc/03/45/03/190034503.db2.gz XKVSDGCQUCVMKR-NSHDSACASA-N -1 3 299.334 1.300 40 0 CDABHM O=C1[N-]C(=O)[C@@](c2ccsc2)(c2ccccc2)N1 ZINC000004991217 170050641 /nfs/dbraw/zinc/05/06/41/170050641.db2.gz VPPYUBOZNFKBHE-ZDUSSCGKSA-N -1 3 258.302 1.831 40 0 CDABHM Nc1nc(C=O)c(CCCCc2ccccc2)c(=O)[n-]1 ZINC000008618922 170343222 /nfs/dbraw/zinc/34/32/22/170343222.db2.gz SRDHAUHFJMVHQN-UHFFFAOYSA-N -1 3 271.320 1.730 40 0 CDABHM CS(=O)(=O)[N-]c1ccc(C(=O)NC2CC2)cc1Cl ZINC000020454657 171208389 /nfs/dbraw/zinc/20/83/89/171208389.db2.gz RKVRUAOOKUMAQT-UHFFFAOYSA-N -1 3 288.756 1.604 40 0 CDABHM Cc1ccc(-c2cc(=O)[n-]c(N(C)CCO)n2)cc1 ZINC000072226208 176343392 /nfs/dbraw/zinc/34/33/92/176343392.db2.gz OFFAEROLURMOOH-UHFFFAOYSA-N -1 3 259.309 1.174 40 0 CDABHM C[C@@]1(c2cccc(NC(=O)c3ccoc3)c2)NC(=O)[N-]C1=O ZINC000040111202 260135357 /nfs/dbraw/zinc/13/53/57/260135357.db2.gz WXTJFNPYTYXBFS-HNNXBMFYSA-N -1 3 299.286 1.587 40 0 CDABHM O=C(CSCCO)Nc1cc(Cl)ccc1[O-] ZINC000408545162 355977698 /nfs/dbraw/zinc/97/76/98/355977698.db2.gz ZHHZWQUMSYVAEL-UHFFFAOYSA-N -1 3 261.730 1.710 40 0 CDABHM Cc1nc([C@@H]2CCCN2C(=O)C2CC2)[n-]c(=O)c1C ZINC000019555429 356491329 /nfs/dbraw/zinc/49/13/29/356491329.db2.gz MOJTVRNKRIUUTB-NSHDSACASA-N -1 3 261.325 1.460 40 0 CDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)c2ccncc2)n1 ZINC000019118179 356475857 /nfs/dbraw/zinc/47/58/57/356475857.db2.gz WIUXDXCQXWNJAC-LBPRGKRZSA-N -1 3 284.319 1.863 40 0 CDABHM CCNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937556 356518966 /nfs/dbraw/zinc/51/89/66/356518966.db2.gz QSWWQBVWYGODGD-UHFFFAOYSA-N -1 3 291.738 1.769 40 0 CDABHM Cc1nccc(N2CCC(C)(c3cc(=O)[n-]c(C)n3)CC2)n1 ZINC000072385856 357831868 /nfs/dbraw/zinc/83/18/68/357831868.db2.gz RNLAVOTUKCUSMN-UHFFFAOYSA-N -1 3 299.378 1.735 40 0 CDABHM COc1cccc(CN[C@@H](CCSC)C(=O)[O-])c1OC ZINC000062717949 374168551 /nfs/dbraw/zinc/16/85/51/374168551.db2.gz YLWDHCZIAQDRQC-NSHDSACASA-N -1 3 299.392 2.000 40 0 CDABHM O=C(OCc1ccccc1)N1CCc2nc[n-]c(=O)c2CC1 ZINC000075629455 374195125 /nfs/dbraw/zinc/19/51/25/374195125.db2.gz WTZSHDLQNYLPCO-UHFFFAOYSA-N -1 3 299.330 1.507 40 0 CDABHM CCCCNC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000164573777 375920943 /nfs/dbraw/zinc/92/09/43/375920943.db2.gz NGDZTDRVJKJAKB-UHFFFAOYSA-N -1 3 275.308 1.238 40 0 CDABHM CCCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000164573777 375920954 /nfs/dbraw/zinc/92/09/54/375920954.db2.gz NGDZTDRVJKJAKB-UHFFFAOYSA-N -1 3 275.308 1.238 40 0 CDABHM Brc1nc2c([n-]1)N=CN1CCS[C@@H]21 ZINC000016138198 391487665 /nfs/dbraw/zinc/48/76/65/391487665.db2.gz LMNAYYGJYBCHME-LURJTMIESA-N -1 3 259.132 1.893 40 0 CDABHM COc1cccc(CNC[C@H]2CCCO2)c1OCC(=O)[O-] ZINC000062716934 392802364 /nfs/dbraw/zinc/80/23/64/392802364.db2.gz IXLBYTJXGSRPOW-GFCCVEGCSA-N -1 3 295.335 1.427 40 0 CDABHM O=C(Nc1onc2c1CCCC2)c1cc(=O)[n-]cn1 ZINC000225525484 393195839 /nfs/dbraw/zinc/19/58/39/393195839.db2.gz KALNSXUDVHRHDD-UHFFFAOYSA-N -1 3 260.253 1.301 40 0 CDABHM COc1cc(O)cc2cc3c(c([O-])c21)C(=O)C[C@](C)(O)O3 ZINC000003604263 286239245 /nfs/dbraw/zinc/23/92/45/286239245.db2.gz FKCYENFBFZUSDP-OAHLLOKOSA-N -1 3 290.271 1.933 40 0 endogenous,in-man CDABHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005618679 170120502 /nfs/dbraw/zinc/12/05/02/170120502.db2.gz WMDZARSFSMZOQO-WXHSDQCUSA-N -1 3 278.352 1.172 40 0 endogenous,in-man CDABHM Nc1nc(Nc2ccc(Br)cc2)cc(=O)[n-]1 ZINC000008615684 170343000 /nfs/dbraw/zinc/34/30/00/170343000.db2.gz RZDQFGIFYOVCNO-UHFFFAOYSA-N -1 3 281.113 1.858 40 0 CDABHM CN1CCC[C@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000072377380 176385871 /nfs/dbraw/zinc/38/58/71/176385871.db2.gz TUMAEFVOWAIALW-NSHDSACASA-N -1 3 270.340 1.819 40 0 CDABHM O=c1c(CO)coc([O-])c1CN1CCc2ccccc2C1 ZINC000000031879 424597456 /nfs/dbraw/zinc/59/74/56/424597456.db2.gz UTMGEECPRGQOIM-UHFFFAOYSA-N -1 3 287.315 1.396 40 0 CDABHM O=c1occ(CO)c([O-])c1CN1CCc2ccccc2C1 ZINC000000031879 424597462 /nfs/dbraw/zinc/59/74/62/424597462.db2.gz UTMGEECPRGQOIM-UHFFFAOYSA-N -1 3 287.315 1.396 40 0 CDABHM COC(=O)[C@]12CC1=C([O-])c1cc(Cl)ccc1O2 ZINC000085392965 277147772 /nfs/dbraw/zinc/14/77/72/277147772.db2.gz GUAYSQRGZAXTAW-UFBFGSQYSA-N -1 3 252.653 1.847 40 0 CDABHM COc1c(Br)cc(C(=O)[O-])cc1CN ZINC000225722478 333182220 /nfs/dbraw/zinc/18/22/20/333182220.db2.gz UAXLQCHTLBAOKU-UHFFFAOYSA-N -1 3 260.087 1.615 40 0 CDABHM O=C1[N-]C(=O)[C@](Cc2ccccc2)(c2cccnc2)N1 ZINC000004353020 356028582 /nfs/dbraw/zinc/02/85/82/356028582.db2.gz PCPFITWOBPHEGE-HNNXBMFYSA-N -1 3 267.288 1.359 40 0 in-vitro CDABHM Cc1cc2ccccc2n1CC(=O)Nc1n[n-]c(CO)n1 ZINC000012146553 356289056 /nfs/dbraw/zinc/28/90/56/356289056.db2.gz LEBBFNYHMVPWCT-UHFFFAOYSA-N -1 3 285.307 1.199 40 0 CDABHM CN(C)c1nc([C@@H]2CCN(C(=O)C(C)(C)C)C2)cc(=O)[n-]1 ZINC000019081038 356474771 /nfs/dbraw/zinc/47/47/71/356474771.db2.gz UVETZZOCGXHDQI-SNVBAGLBSA-N -1 3 292.383 1.610 40 0 CDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)c2ccccn2)n1 ZINC000019118172 356475438 /nfs/dbraw/zinc/47/54/38/356475438.db2.gz JGNSIJWYCQWDDB-LBPRGKRZSA-N -1 3 284.319 1.863 40 0 CDABHM Cc1ccc(C(=O)NO[C@H]2CCCCO2)c([O-])c1 ZINC000060333082 357214882 /nfs/dbraw/zinc/21/48/82/357214882.db2.gz ILGMQDXUTXEUKG-LBPRGKRZSA-N -1 3 251.282 1.889 40 0 CDABHM Cc1ccc(N2CCC[C@@H](c3nc(C)cc(=O)[n-]3)C2)nn1 ZINC000072369129 357830614 /nfs/dbraw/zinc/83/06/14/357830614.db2.gz CSWWOOLCBSSIRR-GFCCVEGCSA-N -1 3 285.351 1.561 40 0 CDABHM CCOc1ccc(Br)cc1[C@@H](N)C(=O)[O-] ZINC000199810531 358099159 /nfs/dbraw/zinc/09/91/59/358099159.db2.gz WCXDZMKNNIWNHO-SECBINFHSA-N -1 3 274.114 1.932 40 0 CDABHM CCN1CCN(c2nc(-c3ccco3)cc(=O)[n-]2)CC1 ZINC000014162238 366535599 /nfs/dbraw/zinc/53/55/99/366535599.db2.gz CTIKUKGTMHAAJY-UHFFFAOYSA-N -1 3 274.324 1.172 40 0 CDABHM CC(C)(C)OC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000026898849 359831876 /nfs/dbraw/zinc/83/18/76/359831876.db2.gz CARUOMVHHZHGHB-LBPRGKRZSA-N -1 3 279.336 1.961 40 0 CDABHM CS(=O)(=O)[N-]c1cnn(Cc2ccc(Cl)cc2)c1 ZINC000002775139 378053564 /nfs/dbraw/zinc/05/35/64/378053564.db2.gz QMTMIQVRZRXWHI-UHFFFAOYSA-N -1 3 285.756 1.956 40 0 CDABHM COc1cc(CNC(C)(C)CO)ccc1OCC(=O)[O-] ZINC000062716890 391565592 /nfs/dbraw/zinc/56/55/92/391565592.db2.gz FXQSFRINVSESCS-UHFFFAOYSA-N -1 3 283.324 1.019 40 0 CDABHM CCOc1cccc(CNCCOC)c1OCC(=O)[O-] ZINC000062716979 392802685 /nfs/dbraw/zinc/80/26/85/392802685.db2.gz IKKLLGKTNMZDJX-UHFFFAOYSA-N -1 3 283.324 1.285 40 0 CDABHM N[C@H](Cc1ccccc1Br)c1nn[n-]n1 ZINC000006513885 170208414 /nfs/dbraw/zinc/20/84/14/170208414.db2.gz WAEUUEFNWYIKHQ-MRVPVSSYSA-N -1 3 268.118 1.205 40 0 CDABHM N[C@H](Cc1ccccc1Br)c1nnn[n-]1 ZINC000006513885 170208415 /nfs/dbraw/zinc/20/84/15/170208415.db2.gz WAEUUEFNWYIKHQ-MRVPVSSYSA-N -1 3 268.118 1.205 40 0 CDABHM CCOC(=O)Cc1n[n-]c(COc2ccc(OC)cc2)n1 ZINC000040175845 174201269 /nfs/dbraw/zinc/20/12/69/174201269.db2.gz SWMCSFGUJQRGTD-UHFFFAOYSA-N -1 3 291.307 1.498 40 0 CDABHM CCOC(=O)Cc1nnc(COc2ccc(OC)cc2)[n-]1 ZINC000040175845 174201271 /nfs/dbraw/zinc/20/12/71/174201271.db2.gz SWMCSFGUJQRGTD-UHFFFAOYSA-N -1 3 291.307 1.498 40 0 CDABHM CCOC(=O)Cc1nc(COc2ccc(OC)cc2)n[n-]1 ZINC000040175845 174201272 /nfs/dbraw/zinc/20/12/72/174201272.db2.gz SWMCSFGUJQRGTD-UHFFFAOYSA-N -1 3 291.307 1.498 40 0 CDABHM O=S(=O)([N-][C@@H]1CCC[C@H](O)C1)c1ccc(Cl)s1 ZINC000075156885 176667825 /nfs/dbraw/zinc/66/78/25/176667825.db2.gz WRKJYHMDXJYSCB-SFYZADRCSA-N -1 3 295.813 1.983 40 0 CDABHM COC(=O)[C@@]12CC1=C([O-])c1cc(Br)ccc1O2 ZINC000085392969 277379354 /nfs/dbraw/zinc/37/93/54/277379354.db2.gz SOKHQAKXQXESPD-PRHODGIISA-N -1 3 297.104 1.956 40 0 CDABHM COc1ccc(-n2cc3c(n2)c(=O)[n-]nc3C)cc1 ZINC000020272362 277398270 /nfs/dbraw/zinc/39/82/70/277398270.db2.gz HDRQZHZWRSVBQF-UHFFFAOYSA-N -1 3 256.265 1.838 40 0 CDABHM O=C1[N-]C(=O)[C@@H](c2cc(Br)cs2)N1 ZINC000061569578 527049574 /nfs/dbraw/zinc/04/95/74/527049574.db2.gz YMTJREZOYSGUDB-RXMQYKEDSA-N -1 3 261.100 1.391 40 0 CDABHM CCCn1nnnc1[N-]C(=O)COc1ccccc1Cl ZINC000000569558 355917571 /nfs/dbraw/zinc/91/75/71/355917571.db2.gz ASKVVFLCIOAGNX-UHFFFAOYSA-N -1 3 295.730 1.754 40 0 CDABHM O=C1[N-]C(=O)[C@](c2ccsc2)(c2cccs2)N1 ZINC000001701402 355947816 /nfs/dbraw/zinc/94/78/16/355947816.db2.gz QTZZRAKXNVUIOZ-NSHDSACASA-N -1 3 264.331 1.893 40 0 CDABHM N[C@H](CSCC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000004615155 357272939 /nfs/dbraw/zinc/27/29/39/357272939.db2.gz SMNBHKUGMJVEIN-SECBINFHSA-N -1 3 288.756 1.424 40 0 CDABHM CSc1[nH]c(=O)nc2c1[n-]c(=O)n2-c1ccccc1 ZINC000011612625 359604436 /nfs/dbraw/zinc/60/44/36/359604436.db2.gz NYKJWEIFUIQPFI-UHFFFAOYSA-N -1 3 274.305 1.124 40 0 CDABHM CCCNc1ncc(CN[C@H](CCSC)C(=O)[O-])cn1 ZINC000062717742 364836996 /nfs/dbraw/zinc/83/69/96/364836996.db2.gz ZUPWVUWMGJSIIM-LLVKDONJSA-N -1 3 298.412 1.594 40 0 CDABHM N[C@@H](Cc1ccc(Br)cc1)c1nn[n-]n1 ZINC000008648916 364907306 /nfs/dbraw/zinc/90/73/06/364907306.db2.gz LYDDRAFHGGTXPO-QMMMGPOBSA-N -1 3 268.118 1.205 40 0 CDABHM N[C@@H](Cc1ccc(Br)cc1)c1nnn[n-]1 ZINC000008648916 364907310 /nfs/dbraw/zinc/90/73/10/364907310.db2.gz LYDDRAFHGGTXPO-QMMMGPOBSA-N -1 3 268.118 1.205 40 0 CDABHM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccon1 ZINC000225404144 374300384 /nfs/dbraw/zinc/30/03/84/374300384.db2.gz ULJLSHXBBKZAGZ-DLOVCJGASA-N -1 3 250.298 1.892 40 0 CDABHM CCOc1ccc(NC(=O)c2cc(=O)[n-]cn2)cc1 ZINC000225523705 375140817 /nfs/dbraw/zinc/14/08/17/375140817.db2.gz LYKUOFVIBLLMMX-UHFFFAOYSA-N -1 3 259.265 1.833 40 0 CDABHM CC(=O)N1CCC[C@H]1c1nc(-c2ccncc2)cc(=O)[n-]1 ZINC000257302597 190030535 /nfs/dbraw/zinc/03/05/35/190030535.db2.gz SDMZMJUKQWVPAY-ZDUSSCGKSA-N -1 3 284.319 1.928 40 0 CDABHM O=C([O-])CNCc1cnc(CCc2ccccc2)nc1 ZINC000218750564 375890433 /nfs/dbraw/zinc/89/04/33/375890433.db2.gz FZFVPNPZPHSQRV-UHFFFAOYSA-N -1 3 271.320 1.436 40 0 CDABHM Cc1ccccc1-c1cc(=O)[n-]c(N2CCN(C)CC2)n1 ZINC000014606951 391217840 /nfs/dbraw/zinc/21/78/40/391217840.db2.gz MQFOUJFWMVDAFV-UHFFFAOYSA-N -1 3 284.363 1.497 40 0 CDABHM COC(=O)c1nc(N)[n-]c(=O)c1-c1ccc(Cl)cc1 ZINC000008653119 170343973 /nfs/dbraw/zinc/34/39/73/170343973.db2.gz ZHUJLELWTXQIOW-UHFFFAOYSA-N -1 3 279.683 1.459 40 0 CDABHM COCCCNC(=O)c1c[n-]c2ccccc2c1=O ZINC000032648110 171742066 /nfs/dbraw/zinc/74/20/66/171742066.db2.gz JFGSMSYGLKAMGD-UHFFFAOYSA-N -1 3 260.293 1.294 40 0 CDABHM CN1CCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377384 176386220 /nfs/dbraw/zinc/38/62/20/176386220.db2.gz PWNDHQVBRGPTPN-LLVKDONJSA-N -1 3 256.313 1.777 40 0 CDABHM CN1C(=O)N/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000409189725 277015948 /nfs/dbraw/zinc/01/59/48/277015948.db2.gz RZTGQGGUBBRNBP-VMPITWQZSA-N -1 3 252.657 1.568 40 0 CDABHM O=C([N-]c1nc2c(s1)COCC2)c1cnsn1 ZINC000171018453 280059069 /nfs/dbraw/zinc/05/90/69/280059069.db2.gz HJVOKFRJGALYBK-UHFFFAOYSA-N -1 3 268.323 1.320 40 0 CDABHM C[C@H](C1=Cc2ccccc2[S@]1=O)N([O-])C(N)=O ZINC000255984289 574421931 /nfs/dbraw/zinc/42/19/31/574421931.db2.gz KWEAXQJUQDQMNY-IWEMQMMOSA-N -1 3 252.295 1.307 40 0 endogenous,world CDABHM NC(=O)c1cnc2c(cnn2-c2ccc(Cl)cc2)c1[O-] ZINC000003852576 356011162 /nfs/dbraw/zinc/01/11/62/356011162.db2.gz RFWSJQCJOQJSLL-UHFFFAOYSA-N -1 3 288.694 1.466 40 0 CDABHM CS(=O)(=O)[N-]c1nc2ccccc2nc1Cl ZINC000011730768 356278349 /nfs/dbraw/zinc/27/83/49/356278349.db2.gz OLXDNYJCGBPZIX-UHFFFAOYSA-N -1 3 257.702 1.655 40 0 CDABHM CNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020107308 356526514 /nfs/dbraw/zinc/52/65/14/356526514.db2.gz XAGKMBDZCOUTND-UHFFFAOYSA-N -1 3 262.718 1.071 40 0 CDABHM CCCCNC(=O)c1c(C)c([N+](=O)[O-])c(C)[n-]c1=O ZINC000004125461 358569703 /nfs/dbraw/zinc/56/97/03/358569703.db2.gz HJQRUVOZVOMIBC-VIFPVBQESA-N -1 3 267.285 1.071 40 0 CDABHM CN(C)CCN(CCC(=O)[O-])C(=O)OC(C)(C)C ZINC000034928677 365131477 /nfs/dbraw/zinc/13/14/77/365131477.db2.gz HDTKOXLSGRKBKC-UHFFFAOYSA-N -1 3 260.334 1.260 40 0 CDABHM Cc1cc(C(=O)N2CCNC[C@H]2c2ccccc2)[n-]c(=O)n1 ZINC000257214652 190012931 /nfs/dbraw/zinc/01/29/31/190012931.db2.gz CMUWZEYEXBZDOF-AWEZNQCLSA-N -1 3 298.346 1.277 40 0 CDABHM COc1ncc(CN[C@@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759958 375892528 /nfs/dbraw/zinc/89/25/28/375892528.db2.gz CTPOJCWWNYRQPU-ZDUSSCGKSA-N -1 3 287.319 1.271 40 0 CDABHM CC[C@@H](C)NC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000164568465 375918601 /nfs/dbraw/zinc/91/86/01/375918601.db2.gz JCTCSLRANCOUMX-SECBINFHSA-N -1 3 275.308 1.237 40 0 CDABHM CC[C@@H](C)NC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000164568465 375918607 /nfs/dbraw/zinc/91/86/07/375918607.db2.gz JCTCSLRANCOUMX-SECBINFHSA-N -1 3 275.308 1.237 40 0 CDABHM CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)P(=O)([O-])[O-] ZINC000026285357 390249250 /nfs/dbraw/zinc/24/92/50/390249250.db2.gz LTURRDJSRGJURB-NXEZZACHSA-N -1 3 280.305 1.026 40 0 CDABHM C[C@@H](C[N-]S(=O)(=O)c1cn(C)cn1)Oc1ccccc1 ZINC000078705806 390946338 /nfs/dbraw/zinc/94/63/38/390946338.db2.gz XGWTZXCCCHJTDB-NSHDSACASA-N -1 3 295.364 1.166 40 0 CDABHM COc1cccc(CNCCCCCO)c1OCC(=O)[O-] ZINC000062716953 392802725 /nfs/dbraw/zinc/80/27/25/392802725.db2.gz AVWVNCIDUNZROZ-UHFFFAOYSA-N -1 3 297.351 1.411 40 0 CDABHM C[C@@H](O)CNCc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000062717015 392803744 /nfs/dbraw/zinc/80/37/44/392803744.db2.gz QYGSHGMIXQXWRZ-LLVKDONJSA-N -1 3 289.331 1.774 40 0 CDABHM CCCOC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N1C ZINC000005732040 170135101 /nfs/dbraw/zinc/13/51/01/170135101.db2.gz CBUDAHWEWXWAAJ-CQSZACIVSA-N -1 3 262.309 1.490 40 0 CDABHM Cc1cc(SC(=O)c2cnccn2)[n-]c(=S)n1 ZINC000006203164 170182420 /nfs/dbraw/zinc/18/24/20/170182420.db2.gz KHJFAUIYWBKPOM-UHFFFAOYSA-N -1 3 264.335 1.796 40 0 CDABHM CC(C)(CN1CCN(Cc2ccccc2)CC1)C(=O)[O-] ZINC000019797929 170870203 /nfs/dbraw/zinc/87/02/03/170870203.db2.gz GCGRYHKXVUYBEI-UHFFFAOYSA-N -1 3 276.380 1.915 40 0 CDABHM COc1cc(OCCCCC(=O)[O-])cc(OC)c1CN ZINC000038922093 174159280 /nfs/dbraw/zinc/15/92/80/174159280.db2.gz HISMSXHVLNAPEQ-UHFFFAOYSA-N -1 3 283.324 1.796 40 0 in-vitro CDABHM CCNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000044899715 175274615 /nfs/dbraw/zinc/27/46/15/175274615.db2.gz PTLQSPXNLIYTTH-UHFFFAOYSA-N -1 3 276.745 1.461 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2 ZINC000012113714 282007039 /nfs/dbraw/zinc/00/70/39/282007039.db2.gz IUMGZSABJPDHAT-UHFFFAOYSA-N -1 3 273.311 1.776 40 0 CDABHM CSc1nnc(NC(=O)C(Cl)(Cl)Cl)[n-]1 ZINC000019015441 356474905 /nfs/dbraw/zinc/47/49/05/356474905.db2.gz NKPNOCXCCXLXTJ-UHFFFAOYSA-N -1 3 275.548 1.835 40 0 CDABHM CSc1n[n-]c(NC(=O)C(Cl)(Cl)Cl)n1 ZINC000019015441 356474909 /nfs/dbraw/zinc/47/49/09/356474909.db2.gz NKPNOCXCCXLXTJ-UHFFFAOYSA-N -1 3 275.548 1.835 40 0 CDABHM CSc1nc(NC(=O)C(Cl)(Cl)Cl)n[n-]1 ZINC000019015441 356474911 /nfs/dbraw/zinc/47/49/11/356474911.db2.gz NKPNOCXCCXLXTJ-UHFFFAOYSA-N -1 3 275.548 1.835 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1c(F)cccc1F)CC2 ZINC000019576538 356492569 /nfs/dbraw/zinc/49/25/69/356492569.db2.gz HSGIMDREURKLQN-UHFFFAOYSA-N -1 3 291.301 1.915 40 0 CDABHM Cc1ccccc1NC(=O)C([O-])=CC(=O)[C@@H]1CCOC1=O ZINC000102919245 358896761 /nfs/dbraw/zinc/89/67/61/358896761.db2.gz WGHWKQDRPHCWIB-JTQLQIEISA-N -1 3 289.287 1.025 40 0 CDABHM Cc1ccccc1NC(=O)C(=O)C=C([O-])[C@@H]1CCOC1=O ZINC000102919245 358896766 /nfs/dbraw/zinc/89/67/66/358896766.db2.gz WGHWKQDRPHCWIB-JTQLQIEISA-N -1 3 289.287 1.025 40 0 CDABHM Cc1ccc([O-])c(C(=O)N2CCN3C(=O)CC[C@@H]3C2)c1 ZINC000168576927 363961700 /nfs/dbraw/zinc/96/17/00/363961700.db2.gz DEQGGCUUTXCPJO-LLVKDONJSA-N -1 3 274.320 1.147 40 0 CDABHM CCCn1c(=O)[n-]nc1SCc1ncnn1CCF ZINC000225637555 375173667 /nfs/dbraw/zinc/17/36/67/375173667.db2.gz WFKSACPCHQPMFM-UHFFFAOYSA-N -1 3 286.336 1.247 40 0 CDABHM C[C@H](NCc1cnc(CCc2ccccc2)nc1)C(=O)[O-] ZINC000218750491 375890330 /nfs/dbraw/zinc/89/03/30/375890330.db2.gz XPXIZRBGQULGHW-LBPRGKRZSA-N -1 3 285.347 1.825 40 0 CDABHM Cc1cc(N2CCC(c3nc(C)cc(=O)[n-]3)CC2)ncn1 ZINC000072364100 390628132 /nfs/dbraw/zinc/62/81/32/390628132.db2.gz HCSGULKQVDZGLB-UHFFFAOYSA-N -1 3 285.351 1.561 40 0 CDABHM COC[C@H](C)NC(=O)c1c[n-]c2ccccc2c1=O ZINC000022234015 171379895 /nfs/dbraw/zinc/37/98/95/171379895.db2.gz KXVBULVOUXNFJD-VIFPVBQESA-N -1 3 260.293 1.293 40 0 CDABHM CC(C)(C)OC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040166705 174198316 /nfs/dbraw/zinc/19/83/16/174198316.db2.gz HCARXPSBQPATGB-MRVPVSSYSA-N -1 3 265.400 1.111 40 0 CDABHM 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CCOC[C@@H]1CCN(C(=O)c2cc(OC)ccc2[O-])C1 ZINC000081467806 377895456 /nfs/dbraw/zinc/89/54/56/377895456.db2.gz AQEQRHVSOYLPCL-LLVKDONJSA-N -1 3 279.336 1.899 40 0 CDABHM O=C(NN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1ccccc1[O-] ZINC000102625736 397866883 /nfs/dbraw/zinc/86/68/83/397866883.db2.gz XBXHIFZADXLTQO-AOOOYVTPSA-N -1 3 288.303 1.212 40 0 CDABHM COc1cc2c(cc1[O-])N=C[C@H]1CC[C@H](O)N1C2=O ZINC000000000534 286257349 /nfs/dbraw/zinc/25/73/49/286257349.db2.gz FXMOIYLVKOALHC-KRTXAFLBSA-N -1 3 262.265 1.040 40 0 in-vitro CDABHM O=C([O-])c1ccccc1C(=O)OCCN1CCCC1 ZINC000005771760 170139409 /nfs/dbraw/zinc/13/94/09/170139409.db2.gz KPKZBNNPENUILL-UHFFFAOYSA-N -1 3 263.293 1.637 40 0 CDABHM C[C@H]1CC(=O)[N-]C(SCC(=O)Nc2ccccc2)=N1 ZINC000005920702 170155651 /nfs/dbraw/zinc/15/56/51/170155651.db2.gz FZVNZEXFSBEOCW-VIFPVBQESA-N -1 3 277.349 1.623 40 0 CDABHM COC[C@@H](C)NC(=O)c1c[n-]c2ccccc2c1=O ZINC000022234012 171379965 /nfs/dbraw/zinc/37/99/65/171379965.db2.gz KXVBULVOUXNFJD-SECBINFHSA-N -1 3 260.293 1.293 40 0 CDABHM C[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)[C@@H](C)CN1C ZINC000263574016 300269410 /nfs/dbraw/zinc/26/94/10/300269410.db2.gz NEUIYFPCUUWPGC-RYUDHWBXSA-N -1 3 262.353 1.909 40 0 CDABHM CCSC[C@@]1(c2ccc(OC)cc2)NC(=O)[N-]C1=O ZINC000002044284 355959471 /nfs/dbraw/zinc/95/94/71/355959471.db2.gz BGRFXEHRTJKOPQ-ZDUSSCGKSA-N -1 3 280.349 1.483 40 0 CDABHM Cc1ccc(CN2CCc3c(nc(C)[n-]c3=O)C2)o1 ZINC000019216626 356477049 /nfs/dbraw/zinc/47/70/49/356477049.db2.gz RHSKLNKSPAQYQW-UHFFFAOYSA-N -1 3 259.309 1.538 40 0 CDABHM CSCC[C@@H](NCc1cnc(SC)nc1)C(=O)[O-] ZINC000062717277 364833819 /nfs/dbraw/zinc/83/38/19/364833819.db2.gz QZNRVTSZOUBUTE-SECBINFHSA-N -1 3 287.410 1.494 40 0 CDABHM Cn1cc(C(=O)[O-])c(COCCN2CCCCC2)n1 ZINC000575441587 365004946 /nfs/dbraw/zinc/00/49/46/365004946.db2.gz YYBKRRNTHNUVIJ-UHFFFAOYSA-N -1 3 267.329 1.121 40 0 CDABHM CC[C@@H](C(=O)[O-])N1CCC[C@](O)(C(F)(F)F)C1 ZINC000358369236 367637079 /nfs/dbraw/zinc/63/70/79/367637079.db2.gz NQZGVIJNVIFROD-IONNQARKSA-N -1 3 255.236 1.239 40 0 CDABHM CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1ncccc1[O-] ZINC000130746570 373511785 /nfs/dbraw/zinc/51/17/85/373511785.db2.gz HBSVJOMQOJJVQO-NEPJUHHUSA-N -1 3 275.352 1.486 40 0 CDABHM O=C(CC1CC1)N1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257236337 190017883 /nfs/dbraw/zinc/01/78/83/190017883.db2.gz HBRPELUUBBGUCI-ZDUSSCGKSA-N -1 3 291.351 1.142 40 0 CDABHM N[C@@H](CC(=O)[O-])c1ccc(Br)s1 ZINC000019472258 376346049 /nfs/dbraw/zinc/34/60/49/376346049.db2.gz ULEZVSZRHZKPRW-BYPYZUCNSA-N -1 3 250.117 1.985 40 0 CDABHM CCOC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000020462025 171209675 /nfs/dbraw/zinc/20/96/75/171209675.db2.gz SYDKXYWTFYDDGL-UHFFFAOYSA-N -1 3 277.729 1.888 40 0 CDABHM CC(C)(C)OC(=O)[C@H](C(=O)[O-])[C@H](N)c1ccc(O)cc1 ZINC000071614339 176233662 /nfs/dbraw/zinc/23/36/62/176233662.db2.gz RSLYXENPBOBFRY-WDEREUQCSA-N -1 3 281.308 1.435 40 0 CDABHM Cc1nc([C@H]2CCCN(c3ncccn3)C2)cc(=O)[n-]1 ZINC000072356526 176375655 /nfs/dbraw/zinc/37/56/55/176375655.db2.gz 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/nfs/dbraw/zinc/94/34/14/355943414.db2.gz DZXCFUOFQVKHJT-UHFFFAOYSA-N -1 3 295.298 1.794 40 0 CDABHM COCCC(=O)N1CCC[C@H]1c1nc(C(C)C)cc(=O)[n-]1 ZINC000019452529 356485434 /nfs/dbraw/zinc/48/54/34/356485434.db2.gz PXRPAKKTCXZQSS-LBPRGKRZSA-N -1 3 293.367 1.593 40 0 CDABHM O=C([O-])c1ccccc1CNCc1cnn(CCF)c1 ZINC000256052678 190004465 /nfs/dbraw/zinc/00/44/65/190004465.db2.gz OGUCFJLBQWSPPF-UHFFFAOYSA-N -1 3 277.299 1.841 40 0 CDABHM CO[C@@H]1CCC[C@@H](NC(=O)c2ccc(C)cc2[O-])[C@H]1O ZINC000257262550 190022140 /nfs/dbraw/zinc/02/21/40/190022140.db2.gz LLWSQQUNXYFDEC-MRVWCRGKSA-N -1 3 279.336 1.359 40 0 CDABHM C[C@@H](NCc1cnc(NCc2ccccc2)nc1)C(=O)[O-] ZINC000218749934 375831715 /nfs/dbraw/zinc/83/17/15/375831715.db2.gz UUDRJNKNIYWYEA-LLVKDONJSA-N -1 3 286.335 1.651 40 0 CDABHM CC[C@H](C)NC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000164568594 375917912 /nfs/dbraw/zinc/91/79/12/375917912.db2.gz JCTCSLRANCOUMX-VIFPVBQESA-N -1 3 275.308 1.237 40 0 CDABHM CC[C@H](C)NC(=O)c1c([O-])nc2c(C)cccn2c1=O 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CSCC[C@H](NCc1cnc(SC)nc1)C(=O)[O-] ZINC000062717276 364832520 /nfs/dbraw/zinc/83/25/20/364832520.db2.gz QZNRVTSZOUBUTE-VIFPVBQESA-N -1 3 287.410 1.494 40 0 CDABHM N[C@H](Cc1ccccc1)C(=O)NC1(C(=O)[O-])CCCC1 ZINC000001763747 373658817 /nfs/dbraw/zinc/65/88/17/373658817.db2.gz PEBBUBRBAKBNSQ-GFCCVEGCSA-N -1 3 276.336 1.070 40 0 CDABHM CCN1CCO[C@@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257255084 190020959 /nfs/dbraw/zinc/02/09/59/190020959.db2.gz KGBBIQAEWAKAJP-GFCCVEGCSA-N -1 3 286.339 1.403 40 0 CDABHM COc1cc(Cl)cc(CNCC(=O)[O-])c1OC ZINC000041689173 379449374 /nfs/dbraw/zinc/44/93/74/379449374.db2.gz MZSCRWIAKYBWFA-UHFFFAOYSA-N -1 3 259.689 1.531 40 0 CDABHM CC(C)NC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-] ZINC000008616194 170343080 /nfs/dbraw/zinc/34/30/80/170343080.db2.gz QESFIAQJPXJFRP-GFCCVEGCSA-N -1 3 264.325 1.144 40 0 CDABHM O=C([O-])CNC(=O)CN1CCC[C@@H]1CCc1ccccc1 ZINC000225568320 358482385 /nfs/dbraw/zinc/48/23/85/358482385.db2.gz BRDJLPWKMNQJAR-CQSZACIVSA-N -1 3 290.363 1.284 40 0 CDABHM 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ZINC000019117849 356475699 /nfs/dbraw/zinc/47/56/99/356475699.db2.gz GPDJKNHOASZREO-ZDUSSCGKSA-N -1 3 298.346 1.905 40 0 CDABHM O=C([O-])CN1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@H]21 ZINC000096250538 358726591 /nfs/dbraw/zinc/72/65/91/358726591.db2.gz UFRMFDNUJHZTEV-YNEHKIRRSA-N -1 3 292.335 1.024 40 0 CDABHM O=C([N-]c1nc(C2CC2)cs1)c1cccc[n+]1[O-] ZINC000048942632 359266330 /nfs/dbraw/zinc/26/63/30/359266330.db2.gz LSXQFGWGOUKATA-UHFFFAOYSA-N -1 3 261.306 1.906 40 0 CDABHM CCn1c(=O)[n-]nc1S(=O)(=O)CCCc1ccccc1 ZINC000170926494 373390316 /nfs/dbraw/zinc/39/03/16/373390316.db2.gz BCZHSSGALNPEPL-UHFFFAOYSA-N -1 3 295.364 1.410 40 0 CDABHM Cc1ccc([C@H](O)C[N-]S(=O)(=O)c2cccs2)o1 ZINC000049026845 373982141 /nfs/dbraw/zinc/98/21/41/373982141.db2.gz WOKSIVVTGAGCGA-SECBINFHSA-N -1 3 287.362 1.661 40 0 CDABHM C[C@H]1CC[C@@H]2[C@H](C1)O[C@@H]1c3c([nH]c(=O)[n-]c3=O)O[C@@]21C ZINC000257260976 190022339 /nfs/dbraw/zinc/02/23/39/190022339.db2.gz LFHMKCMSMSAZIC-ZIFUSINUSA-N -1 3 278.308 1.915 40 0 CDABHM Cc1nc([C@H]2CN(Cc3cncs3)CCO2)cc(=O)[n-]1 ZINC000257292356 190027432 /nfs/dbraw/zinc/02/74/32/190027432.db2.gz QLCNVHRJOASRHD-GFCCVEGCSA-N -1 3 292.364 1.521 40 0 CDABHM COCCNC(=O)c1c[n-]c2c(C)cccc2c1=O ZINC000012498540 391139950 /nfs/dbraw/zinc/13/99/50/391139950.db2.gz HYKRCKZOIQQFDU-UHFFFAOYSA-N -1 3 260.293 1.625 40 0 CDABHM CN1CCC(OC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000005675027 170126640 /nfs/dbraw/zinc/12/66/40/170126640.db2.gz NJSJHCCVPQSQBZ-LFSVMHDDSA-N -1 3 279.336 1.147 40 0 CDABHM Cc1cc(C)n(CC[N-]S(=O)(=O)c2cccs2)n1 ZINC000044159131 175146810 /nfs/dbraw/zinc/14/68/10/175146810.db2.gz NTDULJDBQPPLJS-UHFFFAOYSA-N -1 3 285.394 1.540 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1F)CC2 ZINC000072347451 176373283 /nfs/dbraw/zinc/37/32/83/176373283.db2.gz RARILZQGVSJULE-UHFFFAOYSA-N -1 3 273.311 1.776 40 0 CDABHM O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000004066112 534847750 /nfs/dbraw/zinc/84/77/50/534847750.db2.gz DAEONULJYLYNHU-FQPOAREZSA-N -1 3 255.273 1.704 40 0 CDABHM Cc1nc(N2CCN(C)CC2)[n-]c(=O)c1CC(C)C ZINC000008019870 364896904 /nfs/dbraw/zinc/89/69/04/364896904.db2.gz FWRGMLAUZQTVOE-UHFFFAOYSA-N -1 3 264.373 1.029 40 0 CDABHM COc1ccc(S(=O)(=O)c2ccc(=O)[n-]n2)cc1 ZINC000011536216 373520719 /nfs/dbraw/zinc/52/07/19/373520719.db2.gz KLWAIVHFGCYFDO-UHFFFAOYSA-N -1 3 266.278 1.024 40 0 in-vivo CDABHM O=c1[n-]c(=O)c2c([nH]1)O[C@H](COc1ccccc1)C2 ZINC000257217923 190013769 /nfs/dbraw/zinc/01/37/69/190013769.db2.gz DBCWLLCMTSIIPS-VIFPVBQESA-N -1 3 260.249 1.270 40 0 CDABHM CCCSc1nc2c([n-]1)n(C)c(=O)n(C)c2=S ZINC000013284940 356342361 /nfs/dbraw/zinc/34/23/61/356342361.db2.gz ZNLJVMLTVLQCCX-UHFFFAOYSA-N -1 3 270.383 1.832 40 0 CDABHM Cc1nc(C)c(CC(=O)N2CCc3ccccc3C2)c(=O)[n-]1 ZINC000019937488 356518946 /nfs/dbraw/zinc/51/89/46/356518946.db2.gz HLNDVDYTPAGOPT-UHFFFAOYSA-N -1 3 297.358 1.514 40 0 CDABHM CN(C[C@H]1CCCCN1CC(=O)[O-])C(=O)OC(C)(C)C ZINC000079410495 356992639 /nfs/dbraw/zinc/99/26/39/356992639.db2.gz GFERXXSYHKMYON-LLVKDONJSA-N -1 3 286.372 1.792 40 0 CDABHM Cc1cc(C)nc(N2CCC[C@H](c3cc(=O)[n-]c(C)n3)C2)n1 ZINC000072364040 357829919 /nfs/dbraw/zinc/82/99/19/357829919.db2.gz DGNHXMQTCSEZJT-ZDUSSCGKSA-N -1 3 299.378 1.869 40 0 CDABHM CCOCCNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225975046 359637315 /nfs/dbraw/zinc/63/73/15/359637315.db2.gz RPCXDKCVMKNADW-UHFFFAOYSA-N -1 3 267.716 1.983 40 0 CDABHM COc1cccc([C@H]2CN(C)C[C@@H]2C(=O)[O-])c1OC ZINC000217667231 375699174 /nfs/dbraw/zinc/69/91/74/375699174.db2.gz HLOBQAHKUUHIKN-MNOVXSKESA-N -1 3 265.309 1.434 40 0 CDABHM C[C@H](NCc1cnc(-c2ccccc2)nc1)C(=O)[O-] ZINC000218750239 375890686 /nfs/dbraw/zinc/89/06/86/375890686.db2.gz ONRNUFZAUWJCML-JTQLQIEISA-N -1 3 257.293 1.706 40 0 CDABHM COC[C@H]([N-]S(=O)(=O)c1ccc(C)o1)[C@H]1CCCO1 ZINC000331202480 376723990 /nfs/dbraw/zinc/72/39/90/376723990.db2.gz QTVNNAYAFAGXTK-WDEREUQCSA-N -1 3 289.353 1.060 40 0 CDABHM CC(C)(CO)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717121 256722958 /nfs/dbraw/zinc/72/29/58/256722958.db2.gz INYHOPKEAIKDDT-UHFFFAOYSA-N -1 3 287.743 1.664 40 0 CDABHM CCOc1ccccc1C[C@@H](C(=O)[O-])N1CCN(C)CC1 ZINC000225147321 391954233 /nfs/dbraw/zinc/95/42/33/391954233.db2.gz ZAQPZAGIADKGHS-AWEZNQCLSA-N -1 3 292.379 1.328 40 0 CDABHM CN[C@@H](C(=O)[O-])c1cc(Br)ccc1OC ZINC000037180833 173013467 /nfs/dbraw/zinc/01/34/67/173013467.db2.gz JRGDIKGAMPUJRO-SECBINFHSA-N -1 3 274.114 1.803 40 0 CDABHM CCc1c(=O)[n-]c(=O)[nH]c1C(=O)c1cc(C)cc(C)c1 ZINC000038490577 174143145 /nfs/dbraw/zinc/14/31/45/174143145.db2.gz DTOIQAIIROKCPI-UHFFFAOYSA-N -1 3 272.304 1.886 40 0 CDABHM CC[C@@H](C)OC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040166710 174198100 /nfs/dbraw/zinc/19/81/00/174198100.db2.gz ICFGHWPZTPCWNG-RKDXNWHRSA-N -1 3 265.400 1.111 40 0 CDABHM O=C(COC(=O)c1c(O)cc([O-])cc1O)c1ccccc1 ZINC000072399290 176397156 /nfs/dbraw/zinc/39/71/56/176397156.db2.gz NITZXCABSMXCQA-UHFFFAOYSA-N -1 3 288.255 1.843 40 0 CDABHM O=C1[N-]C(=O)[C@H](c2cc(Br)ccc2F)N1 ZINC000060392930 260230410 /nfs/dbraw/zinc/23/04/10/260230410.db2.gz JRAQGXQHHGVVAT-ZETCQYMHSA-N -1 3 273.061 1.469 40 0 CDABHM CC(C)(C)OC(=O)N(C1CC1)C1CCN(CC(=O)[O-])CC1 ZINC000079410785 278377106 /nfs/dbraw/zinc/37/71/06/278377106.db2.gz KDFAHNUNTNGUSI-UHFFFAOYSA-N -1 3 298.383 1.935 40 0 CDABHM Cc1cccc(C)c1NC(=O)CCC(=O)[N-]C(=N)NC#N ZINC000001620591 355941971 /nfs/dbraw/zinc/94/19/71/355941971.db2.gz WXCSRSIKIQIWKZ-UHFFFAOYSA-N -1 3 287.323 1.144 40 0 CDABHM COc1ccc(C[C@@]2(c3ccccc3)NC(=O)[N-]C2=O)cc1 ZINC000001681610 355947252 /nfs/dbraw/zinc/94/72/52/355947252.db2.gz CNEAXCZHHYEJFV-KRWDZBQOSA-N -1 3 296.326 1.973 40 0 CDABHM CCN1CCN(c2nc(-c3ccccc3C)cc(=O)[n-]2)CC1 ZINC000012653009 366243254 /nfs/dbraw/zinc/24/32/54/366243254.db2.gz MIEBUWFUZHUIOJ-UHFFFAOYSA-N -1 3 298.390 1.887 40 0 CDABHM Cc1cc(N2CCC[C@H](c3nc(C)cc(=O)[n-]3)C2)ncn1 ZINC000072364104 357830695 /nfs/dbraw/zinc/83/06/95/357830695.db2.gz GWNKUXGCILRDFK-LBPRGKRZSA-N -1 3 285.351 1.561 40 0 CDABHM CC(=O)c1c(=O)cc(C)oc1[N-]c1nnns1 ZINC000027027625 360526319 /nfs/dbraw/zinc/52/63/19/360526319.db2.gz IBMXTJMEANUINY-UHFFFAOYSA-N -1 3 252.255 1.141 40 0 CDABHM C[C@H]1CC[C@H]2[C@H](C1)O[C@@H]1c3c([nH]c(=O)[n-]c3=O)O[C@]12C ZINC000257260974 190022228 /nfs/dbraw/zinc/02/22/28/190022228.db2.gz LFHMKCMSMSAZIC-CXQYLWKJSA-N -1 3 278.308 1.915 40 0 CDABHM CC(=O)N1CC[C@@H](c2ccnc([N-]c3cnccn3)n2)C1 ZINC000257302937 190030384 /nfs/dbraw/zinc/03/03/84/190030384.db2.gz SFBCUCSYEFFAGV-LLVKDONJSA-N -1 3 284.323 1.346 40 0 CDABHM COc1cc2c(c([O-])c1Cl)C(=O)O[C@H](C)[C@H]2O ZINC000035458688 286251249 /nfs/dbraw/zinc/25/12/49/286251249.db2.gz UPALKCDWIDYZDP-ALFREKQPSA-N -1 3 258.657 1.647 40 0 biogenic,in-vitro CDABHM CC(C)(C)OC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000040166704 174198244 /nfs/dbraw/zinc/19/82/44/174198244.db2.gz HCARXPSBQPATGB-QMMMGPOBSA-N -1 3 265.400 1.111 40 0 CDABHM Cc1cc([N-]C(=O)c2nnc3ccccc3n2)no1 ZINC000046088191 423931356 /nfs/dbraw/zinc/93/13/56/423931356.db2.gz JDEWVCRXFVHAOU-UHFFFAOYSA-N -1 3 255.237 1.574 40 0 CDABHM C[C@@H]1CCCC[C@]1(C)[N-]S(=O)(=O)c1ccn(C)n1 ZINC000335406543 360227831 /nfs/dbraw/zinc/22/78/31/360227831.db2.gz FMJJOCDHYAAAHI-PWSUYJOCSA-N -1 3 271.386 1.667 40 0 CDABHM Cc1nc[nH]c1CN1CCO[C@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000257290336 190027704 /nfs/dbraw/zinc/02/77/04/190027704.db2.gz QCNCFUYAXBZQBL-LBPRGKRZSA-N -1 3 289.339 1.096 40 0 CDABHM COc1cccc(CNC[C@@H]2CCCO2)c1OCC(=O)[O-] ZINC000062716933 391056231 /nfs/dbraw/zinc/05/62/31/391056231.db2.gz IXLBYTJXGSRPOW-LBPRGKRZSA-N -1 3 295.335 1.427 40 0 CDABHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000005618680 170120682 /nfs/dbraw/zinc/12/06/82/170120682.db2.gz WMDZARSFSMZOQO-KGYLQXTDSA-N -1 3 278.352 1.172 40 0 endogenous,in-man CDABHM CCCn1nnnc1[N-]C(=O)C(Cl)(Cl)Cl ZINC000006462545 170202961 /nfs/dbraw/zinc/20/29/61/170202961.db2.gz CVZREMYRLXFYSW-UHFFFAOYSA-N -1 3 272.523 1.392 40 0 CDABHM Cc1ccc(C(=O)Nc2c(N=O)c(=O)[n-]c(=O)n2C)cc1 ZINC000006922798 170255469 /nfs/dbraw/zinc/25/54/69/170255469.db2.gz KRUKJTINCMFOTB-UHFFFAOYSA-N -1 3 288.263 1.032 40 0 CDABHM O=c1c2cnc3ccnn3c2ccn1-c1ccccc1[O-] ZINC000040175425 174201084 /nfs/dbraw/zinc/20/10/84/174201084.db2.gz PAJVXQIQQUUFKY-UHFFFAOYSA-N -1 3 278.271 1.739 40 0 CDABHM CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079410780 278377383 /nfs/dbraw/zinc/37/73/83/278377383.db2.gz PCIKPEWJZCNCKE-LBPRGKRZSA-N -1 3 298.383 1.935 40 0 CDABHM O=c1c2c[nH][n-]c-2c(O)n1-c1cccc(C(F)(F)F)c1 ZINC000100950055 280326880 /nfs/dbraw/zinc/32/68/80/280326880.db2.gz HFWZWYYKGMUGNO-DTWKUNHWSA-N -1 3 283.209 1.152 40 0 CDABHM CCOC(=O)c1nnc(-c2ccc(OC)c(OC)c2)[n-]1 ZINC000085385869 179046587 /nfs/dbraw/zinc/04/65/87/179046587.db2.gz SZMDTSWJLATQJR-UHFFFAOYSA-N -1 3 277.280 1.666 40 0 CDABHM CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)n[n-]1 ZINC000085385869 179046589 /nfs/dbraw/zinc/04/65/89/179046589.db2.gz SZMDTSWJLATQJR-UHFFFAOYSA-N -1 3 277.280 1.666 40 0 CDABHM CSc1nnc(C)n1[N-]C(=O)C(Cl)(Cl)Cl ZINC000107737488 348741419 /nfs/dbraw/zinc/74/14/19/348741419.db2.gz RMCIXWKLEYQNPI-UHFFFAOYSA-N -1 3 289.575 1.749 40 0 CDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)[C@H]2CCOC2)n1 ZINC000019118057 356475693 /nfs/dbraw/zinc/47/56/93/356475693.db2.gz LRTRPLHIOONJGV-QWRGUYRKSA-N -1 3 277.324 1.191 40 0 CDABHM CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079410572 284193402 /nfs/dbraw/zinc/19/34/02/284193402.db2.gz PPQQLTBMVQSZJD-LLVKDONJSA-N -1 3 286.372 1.792 40 0 CDABHM NC(=O)[N-]n1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000003154128 375562342 /nfs/dbraw/zinc/56/23/42/375562342.db2.gz UEJFKSQAIRCDKZ-UHFFFAOYSA-N -1 3 280.287 1.686 40 0 CDABHM Cc1ccc(S(=O)(=O)[N-][C@@H](CC(C)C)CN(C)C)o1 ZINC000331018202 376389870 /nfs/dbraw/zinc/38/98/70/376389870.db2.gz IDVGHJMZKGTOQN-LBPRGKRZSA-N -1 3 288.413 1.843 40 0 CDABHM CC[C@H](CO)NCc1ccccc1OCC(=O)[O-] ZINC000062716827 391564073 /nfs/dbraw/zinc/56/40/73/391564073.db2.gz FXLXQYVRQHTWNW-LLVKDONJSA-N -1 3 253.298 1.011 40 0 CDABHM CC(C)CCCOC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166733 391956744 /nfs/dbraw/zinc/95/67/44/391956744.db2.gz VPQOSBMNYXATKZ-LBPRGKRZSA-N -1 3 293.454 1.891 40 0 CDABHM CCOCCCNCc1cccc(OC)c1OCC(=O)[O-] ZINC000062716935 392802231 /nfs/dbraw/zinc/80/22/31/392802231.db2.gz XYCZAPMBPDHHCF-UHFFFAOYSA-N -1 3 297.351 1.675 40 0 CDABHM O=C([O-])C1CCN(Cc2cnc3ccccn23)CC1 ZINC000006740853 170236929 /nfs/dbraw/zinc/23/69/29/170236929.db2.gz JMMMSEUQRQUZBY-UHFFFAOYSA-N -1 3 259.309 1.631 40 0 CDABHM CCSc1ncc2c(=O)[n-]c(SCC)nc2n1 ZINC000008613548 170343027 /nfs/dbraw/zinc/34/30/27/170343027.db2.gz MMFPAKNMMFBBST-UHFFFAOYSA-N -1 3 268.367 1.937 40 0 CDABHM C[C@@H](Cc1ccccc1)n1cnc2c1nc[n-]c2=O ZINC000008622391 170343423 /nfs/dbraw/zinc/34/34/23/170343423.db2.gz CZFOBTUJRGCAGA-JTQLQIEISA-N -1 3 254.293 1.923 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1cccn1C)C2 ZINC000072373676 176384924 /nfs/dbraw/zinc/38/49/24/176384924.db2.gz RMRDOORWEGISLF-UHFFFAOYSA-N -1 3 258.325 1.387 40 0 CDABHM CC(C)(C)OC(=O)N1CCCN(CC(=O)[O-])CC1 ZINC000061125959 278389275 /nfs/dbraw/zinc/38/92/75/278389275.db2.gz RNHYMDLOHYODKD-UHFFFAOYSA-N -1 3 258.318 1.014 40 0 CDABHM Cc1nc(C2CCN(c3ncccn3)CC2)cc(=O)[n-]1 ZINC000072356532 279081304 /nfs/dbraw/zinc/08/13/04/279081304.db2.gz WZCSQJFSCZDYMY-UHFFFAOYSA-N -1 3 271.324 1.252 40 0 CDABHM C[C@](N)(C(=O)[O-])c1ccc(F)c(Br)c1 ZINC000061689242 525148199 /nfs/dbraw/zinc/14/81/99/525148199.db2.gz KKJGDWYKYBXKCT-SECBINFHSA-N -1 3 262.078 1.847 40 0 CDABHM CC(C)(C)OC(=O)N[C@@H](CNCc1ccccc1)C(=O)[O-] ZINC000002583167 526480082 /nfs/dbraw/zinc/48/00/82/526480082.db2.gz OJPNNZUWQFBECJ-LBPRGKRZSA-N -1 3 294.351 1.754 40 0 CDABHM [O-]c1cc(O)cc(O)c1I ZINC000001609436 355941873 /nfs/dbraw/zinc/94/18/73/355941873.db2.gz KKANESHTPHPCDC-UHFFFAOYSA-N -1 3 252.007 1.408 40 0 CDABHM O=C1[N-]C(=O)[C@](c2ccsc2)(c2ccccc2)N1 ZINC000001701428 355948151 /nfs/dbraw/zinc/94/81/51/355948151.db2.gz VPPYUBOZNFKBHE-CYBMUJFWSA-N -1 3 258.302 1.831 40 0 CDABHM Cc1cc(N2CCC[C@@H](c3nc(C)cc(=O)[n-]3)C2)ncn1 ZINC000072364105 357830679 /nfs/dbraw/zinc/83/06/79/357830679.db2.gz GWNKUXGCILRDFK-GFCCVEGCSA-N -1 3 285.351 1.561 40 0 CDABHM Cc1cccc(NC(=O)NCCC2=CNC([O-])=N[C@@H]2O)c1 ZINC000225222111 359561640 /nfs/dbraw/zinc/56/16/40/359561640.db2.gz XVAUWLAISQQHBY-GFCCVEGCSA-N -1 3 290.323 1.226 40 0 CDABHM COC(=O)CSc1n[n-]c(COc2ccccc2)n1 ZINC000409385886 364077153 /nfs/dbraw/zinc/07/71/53/364077153.db2.gz NZVFGRWLYZBDES-UHFFFAOYSA-N -1 3 279.321 1.649 40 0 CDABHM CCCNc1ncc(CN[C@@H](CCSC)C(=O)[O-])cn1 ZINC000062717741 364837503 /nfs/dbraw/zinc/83/75/03/364837503.db2.gz ZUPWVUWMGJSIIM-NSHDSACASA-N -1 3 298.412 1.594 40 0 CDABHM O=C([O-])CCCN1CCN(CCC(F)(F)F)CC1 ZINC000575441652 365004970 /nfs/dbraw/zinc/00/49/70/365004970.db2.gz XLBVHDOIUUMCLT-UHFFFAOYSA-N -1 3 268.279 1.421 40 0 CDABHM C[C@@](N)(C(=O)[O-])c1ccc(I)cc1 ZINC000003677077 370566669 /nfs/dbraw/zinc/56/66/69/370566669.db2.gz RPAUGHVEEVGVKY-VIFPVBQESA-N -1 3 291.088 1.550 40 0 CDABHM CCc1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1 ZINC000018188193 373549585 /nfs/dbraw/zinc/54/95/85/373549585.db2.gz MZWDZCISJBFSHN-UHFFFAOYSA-N -1 3 273.271 1.677 40 0 CDABHM CCc1ncc(CN[C@@H](CCSC)C(=O)[O-])cn1 ZINC000218770528 375856863 /nfs/dbraw/zinc/85/68/63/375856863.db2.gz HKCAZZHKUJYUCZ-JTQLQIEISA-N -1 3 269.370 1.335 40 0 CDABHM O=C([O-])COc1ccc2ccccc2c1CNCCCO ZINC000062717013 392803709 /nfs/dbraw/zinc/80/37/09/392803709.db2.gz GPSABHNLDGMQRJ-UHFFFAOYSA-N -1 3 289.331 1.775 40 0 CDABHM CS(=O)(=O)c1ncc2c(n1)C[C@H](C(F)(F)F)C=C2[O-] ZINC000085399273 286645427 /nfs/dbraw/zinc/64/54/27/286645427.db2.gz GRPFZYXJNDLEMI-YFKPBYRVSA-N -1 3 294.254 1.188 40 0 CDABHM Cc1ncc(CO)c([C@@H]2NOCc3ncsc32)c1[O-] ZINC000005053156 170061772 /nfs/dbraw/zinc/06/17/72/170061772.db2.gz ICDPLBDOWRQKAD-JTQLQIEISA-N -1 3 279.321 1.169 40 0 CDABHM CCCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020460716 171209830 /nfs/dbraw/zinc/20/98/30/171209830.db2.gz STAMKXSWNHLZDR-UHFFFAOYSA-N -1 3 290.772 1.851 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccccc1F)C2 ZINC000072373668 176384960 /nfs/dbraw/zinc/38/49/60/176384960.db2.gz HETRHXVTDCGMIC-UHFFFAOYSA-N -1 3 273.311 1.776 40 0 CDABHM CNc1c2c(c([O-])c3ccccc31)C(=O)N(C)C2=O ZINC000103879809 277043056 /nfs/dbraw/zinc/04/30/56/277043056.db2.gz QBFBASIGFYZIKN-UHFFFAOYSA-N -1 3 256.261 1.813 40 0 CDABHM COc1cc2c(cc1[O-])N=C[C@H]1CC[C@@H](O)N1C2=O ZINC000006017787 295037813 /nfs/dbraw/zinc/03/78/13/295037813.db2.gz FXMOIYLVKOALHC-JMCQJSRRSA-N -1 3 262.265 1.040 40 0 in-vitro CDABHM COc1ccc(OC)c([C@H](CN)N2CC[C@H](C(=O)[O-])C2)c1 ZINC000035622890 295183046 /nfs/dbraw/zinc/18/30/46/295183046.db2.gz MISAPEIPIMQEJA-GWCFXTLKSA-N -1 3 294.351 1.110 40 0 CDABHM COc1ccc(Nc2[n-]c(=O)nc(N)c2N=O)cc1 ZINC000018145812 356468663 /nfs/dbraw/zinc/46/86/63/356468663.db2.gz ZDVWCRHNXCSKQP-UHFFFAOYSA-N -1 3 261.241 1.502 40 0 CDABHM CN(C(=O)OC(C)(C)C)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079410438 356992006 /nfs/dbraw/zinc/99/20/06/356992006.db2.gz CGQCWYXDJQVNCS-SECBINFHSA-N -1 3 258.318 1.012 40 0 CDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCCc1ccco1 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O=c1cc(Nc2ccc3ccccc3c2)[nH]c(=O)[n-]1 ZINC000000322361 355904451 /nfs/dbraw/zinc/90/44/51/355904451.db2.gz KADGSGKDRXSVOE-UHFFFAOYSA-N -1 3 253.261 1.960 40 0 in-vivo CDABHM COC(=O)c1ccccc1Nc1nc([O-])cs1 ZINC000000416309 355910772 /nfs/dbraw/zinc/91/07/72/355910772.db2.gz PYABDBKPSGYQOC-UHFFFAOYSA-N -1 3 250.279 1.515 40 0 CDABHM CC(C)NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000020110262 356525910 /nfs/dbraw/zinc/52/59/10/356525910.db2.gz XQBKQHMFAMWAIP-UHFFFAOYSA-N -1 3 290.772 1.850 40 0 CDABHM O=S1(=O)N=C(Cl)[N-]c2c(F)cc(F)cc21 ZINC000095096724 366451026 /nfs/dbraw/zinc/45/10/26/366451026.db2.gz RGCMNNOSVDDVDE-UHFFFAOYSA-N -1 3 252.629 1.674 40 0 CDABHM O=C([O-])CNC(=O)CN1CCC[C@H](c2ccccc2)CC1 ZINC000225568909 358542445 /nfs/dbraw/zinc/54/24/45/358542445.db2.gz NWWIVLLOPWZONU-AWEZNQCLSA-N -1 3 290.363 1.457 40 0 CDABHM COc1cc(Cl)cc(CN[C@H](C)C(=O)[O-])c1OC ZINC000062718226 374168468 /nfs/dbraw/zinc/16/84/68/374168468.db2.gz FKMZREZJXCFGCV-SSDOTTSWSA-N -1 3 273.716 1.920 40 0 CDABHM CC(C)[C@@H](C(=O)NCc1n[n-]c(=S)n1C)N1CCCC1 ZINC000067050210 375253025 /nfs/dbraw/zinc/25/30/25/375253025.db2.gz SFKULIDMPUBZIO-NSHDSACASA-N -1 3 297.428 1.214 40 0 CDABHM C[C@]1([C@H]2CCC(=O)O2)CC(=O)c2c([O-])cc(CO)cc2O1 ZINC000031164710 375752141 /nfs/dbraw/zinc/75/21/41/375752141.db2.gz UTMLPTPULBHGMZ-IUODEOHRSA-N -1 3 292.287 1.314 40 0 biogenic,in-vitro CDABHM C[C@@H](O)[C@H](NCc1cnc(-c2ccccc2)nc1)C(=O)[O-] ZINC000218768569 375857296 /nfs/dbraw/zinc/85/72/96/375857296.db2.gz KWFYDRVAFCMMKW-MFKMUULPSA-N -1 3 287.319 1.067 40 0 CDABHM O=C([O-])CCN1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000238164027 131078865 /nfs/dbraw/zinc/07/88/65/131078865.db2.gz IWZSRDSXXQSBOR-GFCCVEGCSA-N -1 3 295.314 1.496 40 0 CDABHM CC[C@@H](C)OC(=S)[N-][C@@]1(C)CCS(=O)(=O)C1 ZINC000040166688 174198207 /nfs/dbraw/zinc/19/82/07/174198207.db2.gz AXPRYBIGXVIFEJ-SCZZXKLOSA-N -1 3 265.400 1.253 40 0 CDABHM NC[C@@H](c1cccc(Cl)c1)N1CC[C@@H](C(=O)[O-])C1 ZINC000253614366 303393887 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COc1ccc(-c2nc([O-])c(C)c(=O)o2)c(OC)c1 ZINC000019143251 356475686 /nfs/dbraw/zinc/47/56/86/356475686.db2.gz FSUYKHIOYZLRTC-UHFFFAOYSA-N -1 3 263.249 1.733 40 0 CDABHM Cc1nc(-c2cnc(N3CCCCC3)nc2C)cc(=O)[n-]1 ZINC000022607771 356617493 /nfs/dbraw/zinc/61/74/93/356617493.db2.gz CESNQWFXMROOHH-UHFFFAOYSA-N -1 3 285.351 1.834 40 0 CDABHM C[C@H](CC(=O)[O-])N1CCN(CCC(F)(F)F)CC1 ZINC000575441564 365004663 /nfs/dbraw/zinc/00/46/63/365004663.db2.gz COYLTROIQMXVBL-SECBINFHSA-N -1 3 268.279 1.420 40 0 CDABHM O=S(=O)([N-][C@@H]1CCC[C@@H](O)C1)c1ccc(Cl)s1 ZINC000075156887 367934421 /nfs/dbraw/zinc/93/44/21/367934421.db2.gz WRKJYHMDXJYSCB-HTQZYQBOSA-N -1 3 295.813 1.983 40 0 CDABHM CCOc1cc([N-]C(=O)c2snnc2C)ncn1 ZINC000075166475 367956059 /nfs/dbraw/zinc/95/60/59/367956059.db2.gz ZKHJHSFYSUJUTR-UHFFFAOYSA-N -1 3 265.298 1.288 40 0 CDABHM CS(=O)(=O)[N-]C[C@@](O)(c1ccco1)c1cccs1 ZINC000225588914 375168403 /nfs/dbraw/zinc/16/84/03/375168403.db2.gz LQXXNINGJBVWLA-LLVKDONJSA-N -1 3 287.362 1.126 40 0 CDABHM C[C@H](NCc1cnc(NCc2ccccc2)nc1)C(=O)[O-] ZINC000218749975 375891497 /nfs/dbraw/zinc/89/14/97/375891497.db2.gz UUDRJNKNIYWYEA-NSHDSACASA-N -1 3 286.335 1.651 40 0 CDABHM CCOc1cccc(CN[C@H](CC)CO)c1OCC(=O)[O-] ZINC000062716969 391566707 /nfs/dbraw/zinc/56/67/07/391566707.db2.gz NDHGQJUEDSVLNR-GFCCVEGCSA-N -1 3 297.351 1.409 40 0 CDABHM CCOc1cc(CN[C@@H](CC)CO)ccc1OCC(=O)[O-] ZINC000062717022 391568204 /nfs/dbraw/zinc/56/82/04/391568204.db2.gz QULZZHPSEDOXGX-LBPRGKRZSA-N -1 3 297.351 1.409 40 0 CDABHM Nc1cnc(C(=O)[N-]c2nc(CC3CC3)ns2)cn1 ZINC000685938974 539043166 /nfs/dbraw/zinc/04/31/66/539043166.db2.gz JJWCCSZNIORFDG-UHFFFAOYSA-N -1 3 276.325 1.115 40 0 CDABHM CC(C)C1OC([N-]C(=O)Nc2ccccc2F)=NC1=O ZINC000014190232 356379464 /nfs/dbraw/zinc/37/94/64/356379464.db2.gz FKXFOVQGGUPBIC-JTQLQIEISA-N -1 3 279.271 1.885 40 0 CDABHM O=S(=O)([N-][C@@H]1CCCNC1)c1cc(F)c(F)cc1F ZINC000237708751 373849334 /nfs/dbraw/zinc/84/93/34/373849334.db2.gz CYNXKFUZMKXNGY-SSDOTTSWSA-N -1 3 294.298 1.134 40 0 CDABHM Cc1cc([O-])c(I)c(=O)n1C1CC1 ZINC000225733190 291969614 /nfs/dbraw/zinc/96/96/14/291969614.db2.gz ZBVGLJCJZKKGLT-UHFFFAOYSA-N -1 3 291.088 1.802 40 0 CDABHM O=S(=O)([N-]CC[C@@H](O)c1ccco1)c1cccs1 ZINC000077111520 177225265 /nfs/dbraw/zinc/22/52/65/177225265.db2.gz YVVCPIYNFGLOMD-SECBINFHSA-N -1 3 287.362 1.743 40 0 CDABHM C=Cn1nnc([N-]C(=O)c2ccc(Br)o2)n1 ZINC000010119606 342529283 /nfs/dbraw/zinc/52/92/83/342529283.db2.gz DGEKWCISTUMHJP-UHFFFAOYSA-N -1 3 284.073 1.381 40 0 CDABHM C1CC1c1nsc(N2CCC[C@@H](c3nnn[n-]3)C2)n1 ZINC000161017669 347077038 /nfs/dbraw/zinc/07/70/38/347077038.db2.gz ZKZCMVYJPFBOFG-MRVPVSSYSA-N -1 3 277.357 1.313 40 0 CDABHM C1CC1c1nsc(N2CCC[C@@H](c3nn[n-]n3)C2)n1 ZINC000161017669 347077041 /nfs/dbraw/zinc/07/70/41/347077041.db2.gz ZKZCMVYJPFBOFG-MRVPVSSYSA-N -1 3 277.357 1.313 40 0 CDABHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1 ZINC000000081471 355883971 /nfs/dbraw/zinc/88/39/71/355883971.db2.gz MTIHTPRODUBSRF-SECBINFHSA-N -1 3 250.220 1.646 40 0 CDABHM Cc1nc([C@@H]2CCCN2C(=O)c2cccnc2)[n-]c(=O)c1C ZINC000019555528 356491604 /nfs/dbraw/zinc/49/16/04/356491604.db2.gz HCZDETKUCITIIR-ZDUSSCGKSA-N -1 3 298.346 1.759 40 0 CDABHM CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100771168 364242156 /nfs/dbraw/zinc/24/21/56/364242156.db2.gz SYTRWMASNGJAMM-WYUUTHIRSA-N -1 3 270.373 1.367 40 0 CDABHM CS(=O)(=O)[N-]C[C@](O)(c1ccco1)c1cccs1 ZINC000225588886 189758526 /nfs/dbraw/zinc/75/85/26/189758526.db2.gz LQXXNINGJBVWLA-NSHDSACASA-N -1 3 287.362 1.126 40 0 CDABHM CCn1cc(S(=O)(=O)[N-]C[C@H](OC)C(C)C)nc1C ZINC000330578998 376281102 /nfs/dbraw/zinc/28/11/02/376281102.db2.gz QKCOPYFVRLPXSI-NSHDSACASA-N -1 3 289.401 1.161 40 0 CDABHM CCN1CCC(O)([C@@H](C(=O)[O-])c2ccccc2)CC1 ZINC000002042238 285192350 /nfs/dbraw/zinc/19/23/50/285192350.db2.gz GSYPREKFRGJLNT-CYBMUJFWSA-N -1 3 263.337 1.702 40 0 in-vitro CDABHM O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=S)[n-]1 ZINC000006576055 170214567 /nfs/dbraw/zinc/21/45/67/170214567.db2.gz VZMJAPXCBZBIBI-UHFFFAOYSA-N -1 3 260.278 1.263 40 0 CDABHM Cc1[nH]c(=S)[n-]c(=O)c1Cc1c(C)[nH]c(=S)[nH]c1=O ZINC000008894136 170358260 /nfs/dbraw/zinc/35/82/60/170358260.db2.gz AUOQHJLSIMWWAE-UHFFFAOYSA-N -1 3 296.377 1.386 40 0 CDABHM OCCN1CCC[C@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377402 176385566 /nfs/dbraw/zinc/38/55/66/176385566.db2.gz CXQAYBQIKAGLAA-LBPRGKRZSA-N -1 3 286.339 1.139 40 0 CDABHM Cc1cc(=O)[n-]c(-c2ccc(N3CCCC3)c(N)c2)n1 ZINC000225404353 278623466 /nfs/dbraw/zinc/62/34/66/278623466.db2.gz HQOQCMNNTAQONN-UHFFFAOYSA-N -1 3 270.336 1.928 40 0 CDABHM Nc1cc(=O)[n-]c(-c2cccc(Br)c2)n1 ZINC000020596243 279695436 /nfs/dbraw/zinc/69/54/36/279695436.db2.gz FSJZDXJCEWDLDQ-UHFFFAOYSA-N -1 3 266.098 1.782 40 0 CDABHM Cc1csc(C2([N-]S(=O)(=O)c3c[nH]cn3)CCC2)n1 ZINC000329939299 362098642 /nfs/dbraw/zinc/09/86/42/362098642.db2.gz AYJPOYJZNDWQGZ-UHFFFAOYSA-N -1 3 298.393 1.532 40 0 CDABHM O=C([O-])CN1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1 ZINC000107252077 186164451 /nfs/dbraw/zinc/16/44/51/186164451.db2.gz IBPMUFZYKIKQLS-ZJUUUORDSA-N -1 3 266.322 1.012 40 0 CDABHM CCCCC[C@@]1([C@H]2CCCCO2)NC(=O)[N-]C1=O ZINC000001683808 355947011 /nfs/dbraw/zinc/94/70/11/355947011.db2.gz AXJUOSFLAYOYQK-MFKMUULPSA-N -1 3 254.330 1.714 40 0 CDABHM O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N1c1ccccc1[O-] ZINC000001704896 355949202 /nfs/dbraw/zinc/94/92/02/355949202.db2.gz BBTRZLGGVOWTEV-LBPRGKRZSA-N -1 3 298.298 1.765 40 0 CDABHM Cc1ccc(-c2cc(=O)[n-]c(N3CCN(C)CC3)n2)cc1 ZINC000009668437 356244045 /nfs/dbraw/zinc/24/40/45/356244045.db2.gz ZFSIEAXFSUYIFZ-UHFFFAOYSA-N -1 3 284.363 1.497 40 0 CDABHM CC[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cc(C)cs1 ZINC000333929080 356348038 /nfs/dbraw/zinc/34/80/38/356348038.db2.gz XZKGBUIWJXJJHO-ZJUUUORDSA-N -1 3 275.395 1.902 40 0 CDABHM COc1c[n-]c(C(=O)Nc2ccc(C)cn2)cc1=O ZINC000049548772 364070702 /nfs/dbraw/zinc/07/07/02/364070702.db2.gz ZBJCNVRIXGBGGT-UHFFFAOYSA-N -1 3 259.265 1.339 40 0 CDABHM O=c1[n-][nH]c(=O)n2c3cc(-c4ccccc4)oc3cc12 ZINC000001591371 285193520 /nfs/dbraw/zinc/19/35/20/285193520.db2.gz AXKBIXIRSYJZHT-UHFFFAOYSA-N -1 3 267.244 1.729 40 0 CDABHM C[C@@H](O)CNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717146 391566427 /nfs/dbraw/zinc/56/64/27/391566427.db2.gz NFKMZJATWYQQPR-MRVPVSSYSA-N -1 3 273.716 1.274 40 0 CDABHM CCN(c1c2ccccc2oc1C(=O)[O-])S(C)(=O)=O ZINC000062710820 391560260 /nfs/dbraw/zinc/56/02/60/391560260.db2.gz WAJDLYOINOBRFZ-UHFFFAOYSA-N -1 3 283.305 1.917 40 0 CDABHM O=N[N-]c1ncnc2c1ncn2Cc1ccccc1 ZINC000006575311 170214703 /nfs/dbraw/zinc/21/47/03/170214703.db2.gz JFTBBNVCGWOIID-UHFFFAOYSA-N -1 3 254.253 1.968 40 0 CDABHM CC(C)C(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019086221 170752092 /nfs/dbraw/zinc/75/20/92/170752092.db2.gz IJSLEIQZNANJRO-UHFFFAOYSA-N -1 3 264.329 1.055 40 0 CDABHM O=C(Nc1cccc(-c2nnn[n-]2)c1)c1ccoc1 ZINC000040474263 174282340 /nfs/dbraw/zinc/28/23/40/174282340.db2.gz GWOAQRBENLWCII-UHFFFAOYSA-N -1 3 255.237 1.712 40 0 CDABHM O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccoc1 ZINC000040474263 174282341 /nfs/dbraw/zinc/28/23/41/174282341.db2.gz GWOAQRBENLWCII-UHFFFAOYSA-N -1 3 255.237 1.712 40 0 CDABHM CC(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c1 ZINC000076921274 177132902 /nfs/dbraw/zinc/13/29/02/177132902.db2.gz KLICHCISRCRWBU-UHFFFAOYSA-N -1 3 288.344 1.861 40 0 CDABHM Cc1cc(C)nc(N2CCC[C@H]2c2cc(=O)[n-]c(C)n2)n1 ZINC000072385437 301262645 /nfs/dbraw/zinc/26/26/45/301262645.db2.gz NFULGUMTPNAZJR-ZDUSSCGKSA-N -1 3 285.351 1.827 40 0 CDABHM Nc1nc(CO)c(CCCCc2ccccc2)c(=O)[n-]1 ZINC000017381053 356460162 /nfs/dbraw/zinc/46/01/62/356460162.db2.gz UUYOJIVHARJYFT-UHFFFAOYSA-N -1 3 273.336 1.410 40 0 CDABHM C[C@@H]1C[C@@H]1C(=O)NCc1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019495919 356487753 /nfs/dbraw/zinc/48/77/53/356487753.db2.gz YROPEDZHGPUDLT-SKDRFNHKSA-N -1 3 284.319 1.104 40 0 CDABHM COc1cc2c(c(Br)c1[O-])[C@@H](O)CNC2 ZINC000095470480 358694011 /nfs/dbraw/zinc/69/40/11/358694011.db2.gz QAJUGFUQLZDZBN-LURJTMIESA-N -1 3 274.114 1.300 40 0 CDABHM CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079410575 284193966 /nfs/dbraw/zinc/19/39/66/284193966.db2.gz PPQQLTBMVQSZJD-NSHDSACASA-N -1 3 286.372 1.792 40 0 CDABHM Cc1ccnc([C@H]2CCN(C(=O)c3cc(C)nc(=O)[n-]3)C2)n1 ZINC000257302004 190030674 /nfs/dbraw/zinc/03/06/74/190030674.db2.gz SAYBRILSRGTZBX-NSHDSACASA-N -1 3 299.334 1.219 40 0 CDABHM CCc1ccc2[n-]cc(C(=O)NCCOC)c(=O)c2c1 ZINC000004861624 170032366 /nfs/dbraw/zinc/03/23/66/170032366.db2.gz XGGQCJCDBJPTQV-UHFFFAOYSA-N -1 3 274.320 1.467 40 0 CDABHM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)C1 ZINC000005952910 170161258 /nfs/dbraw/zinc/16/12/58/170161258.db2.gz GBNANKZBEPOLPN-LLVKDONJSA-N -1 3 261.277 1.090 40 0 CDABHM Cc1cc(C)n(CC[N-]S(=O)(=O)c2c(C)noc2C)n1 ZINC000044159146 175146871 /nfs/dbraw/zinc/14/68/71/175146871.db2.gz SJZWAZFSMNKJAL-UHFFFAOYSA-N -1 3 298.368 1.083 40 0 CDABHM Cc1nc([C@@H]2CCCN2C(=O)C2CCC2)cc(=O)[n-]1 ZINC000072356641 176375864 /nfs/dbraw/zinc/37/58/64/176375864.db2.gz KWQQUYFOGFSKMR-LBPRGKRZSA-N -1 3 261.325 1.542 40 0 CDABHM CC1CCN(CCc2noc(CCC(=O)[O-])n2)CC1 ZINC000078401014 177337722 /nfs/dbraw/zinc/33/77/22/177337722.db2.gz JQJRCSZFGYDHLJ-UHFFFAOYSA-N -1 3 267.329 1.361 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(C[C@H]1CCC=CO1)CC2 ZINC000019576536 282007281 /nfs/dbraw/zinc/00/72/81/282007281.db2.gz JZRWWLBJRXLPCS-LLVKDONJSA-N -1 3 261.325 1.129 40 0 CDABHM COC(=O)CSc1nnc([N-]C(=O)c2ccco2)s1 ZINC000222992978 523251131 /nfs/dbraw/zinc/25/11/31/523251131.db2.gz YYJDZLPCKPMMKC-UHFFFAOYSA-N -1 3 299.333 1.649 40 0 CDABHM O=c1[nH]c(=S)[n-]c2c1cnn2-c1ccc2c(c1)OCO2 ZINC000085397973 179050221 /nfs/dbraw/zinc/05/02/21/179050221.db2.gz UXVIXNGCCHCABQ-UHFFFAOYSA-N -1 3 288.288 1.912 40 0 CDABHM CC(C)(C)[C@@H](C(=O)[O-])N1c2ccccc2CC[C@@H](N)C1=O ZINC000071602789 348740865 /nfs/dbraw/zinc/74/08/65/348740865.db2.gz WJUZRRUGLHJCLS-DGCLKSJQSA-N -1 3 290.363 1.792 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CCN(Cc3ccccn3)C2)n1 ZINC000019118490 356475227 /nfs/dbraw/zinc/47/52/27/356475227.db2.gz FYNJFRQLFVGBFV-LBPRGKRZSA-N -1 3 270.336 1.463 40 0 CDABHM Cc1nc2c(cc1C(=O)[O-])CCN([C@@H]1CCOC1)CC2 ZINC000096067473 358707145 /nfs/dbraw/zinc/70/71/45/358707145.db2.gz PBPKMEHVVQTREG-GFCCVEGCSA-N -1 3 276.336 1.278 40 0 CDABHM COc1cc([O-])c(CCO)c2c1C(=O)C[C@@H](C)O2 ZINC000013368434 374667537 /nfs/dbraw/zinc/66/75/37/374667537.db2.gz MFMBOHMTFYYVAI-SSDOTTSWSA-N -1 3 252.266 1.289 40 0 biogenic,in-vitro CDABHM COc1ccc([C@H]2CN(C)C[C@@H]2C(=O)[O-])c(OC)c1 ZINC000217667667 375701456 /nfs/dbraw/zinc/70/14/56/375701456.db2.gz XIUAEWDUYITPRE-NEPJUHHUSA-N -1 3 265.309 1.434 40 0 CDABHM CC[C@H](CO)NCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717125 392803648 /nfs/dbraw/zinc/80/36/48/392803648.db2.gz QQCMOZXESDARQH-LLVKDONJSA-N -1 3 287.743 1.664 40 0 CDABHM COCCNC(=O)c1c[n-]c2cc(C)ccc2c1=O ZINC000004861607 170032419 /nfs/dbraw/zinc/03/24/19/170032419.db2.gz KBJVRSPARWPLPI-UHFFFAOYSA-N -1 3 260.293 1.213 40 0 CDABHM Cc1nc(CCC(=O)[O-])cc([C@H]2CCCN(C)C2)n1 ZINC000072344338 176373304 /nfs/dbraw/zinc/37/33/04/176373304.db2.gz WDTACPUVPYBARC-NSHDSACASA-N -1 3 263.341 1.611 40 0 CDABHM c1cnc([N-]c2nccc([C@@H]3CCCCN3)n2)nc1 ZINC000072376729 176385215 /nfs/dbraw/zinc/38/52/15/176385215.db2.gz VWFZWPUTOFPTLV-JTQLQIEISA-N -1 3 256.313 1.825 40 0 CDABHM O=C([N-]c1nc2c(s1)COCC2)c1ccno1 ZINC000077155524 280059025 /nfs/dbraw/zinc/05/90/25/280059025.db2.gz NHDUAZWFBQUDSH-UHFFFAOYSA-N -1 3 251.267 1.456 40 0 CDABHM COCC[C@H]1CO[C@H]2CN(C(=O)c3cccc([O-])c3)C[C@@H]12 ZINC000575405250 342451842 /nfs/dbraw/zinc/45/18/42/342451842.db2.gz HEOSUKYDROIOTH-QEJZJMRPSA-N -1 3 291.347 1.516 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)C[C@@H]1CC[C@H](C2)N1C(=O)C1CCC1 ZINC000019286302 356480049 /nfs/dbraw/zinc/48/00/49/356480049.db2.gz NGRGVFURWQPCOU-NWDGAFQWSA-N -1 3 287.363 1.337 40 0 CDABHM CN1CCc2[n-]n3c(nc(C(F)(F)F)cc3=O)c2C1 ZINC000219780512 283171120 /nfs/dbraw/zinc/17/11/20/283171120.db2.gz XZPFGVUVASJDPT-UHFFFAOYSA-N -1 3 272.230 1.029 40 0 CDABHM COc1cc([N-]S(C)(=O)=O)cc2sc(N)nc21 ZINC000226314390 360688484 /nfs/dbraw/zinc/68/84/84/360688484.db2.gz IHHZIPRWSGJMQE-UHFFFAOYSA-N -1 3 273.339 1.259 40 0 CDABHM CC(C)c1nn2cn[n-]c(=O)c2c1Br ZINC000575419605 364813939 /nfs/dbraw/zinc/81/39/39/364813939.db2.gz ZCMKOIUDTQMBTB-UHFFFAOYSA-N -1 3 257.091 1.304 40 0 CDABHM C[C@@H]1CCCC[C@H]1C(=O)Nc1[n-]nnc1C(=O)NC1CC1 ZINC000333322476 205217817 /nfs/dbraw/zinc/21/78/17/205217817.db2.gz BEXKXDJERRRJAD-PSASIEDQSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@@H]1CCCC[C@H]1C(=O)Nc1nn[n-]c1C(=O)NC1CC1 ZINC000333322476 205217820 /nfs/dbraw/zinc/21/78/20/205217820.db2.gz BEXKXDJERRRJAD-PSASIEDQSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@@H]1CCCC[C@H]1C(=O)Nc1n[n-]nc1C(=O)NC1CC1 ZINC000333322476 205217824 /nfs/dbraw/zinc/21/78/24/205217824.db2.gz BEXKXDJERRRJAD-PSASIEDQSA-N -1 3 291.355 1.462 40 0 CDABHM COC[C@@H]1CCOC12CN(C(=O)c1cccc([O-])c1)C2 ZINC000306140860 374972051 /nfs/dbraw/zinc/97/20/51/374972051.db2.gz VFSBQJXHLOGISR-LBPRGKRZSA-N -1 3 277.320 1.270 40 0 CDABHM CC(=O)N1C[C@@H](c2cccc(CN(C)C)c2)[C@H](C(=O)[O-])C1 ZINC000257286897 190027312 /nfs/dbraw/zinc/02/73/12/190027312.db2.gz PNNZDMZFWXKPFQ-LSDHHAIUSA-N -1 3 290.363 1.395 40 0 CDABHM CC(C)S(=O)(=O)[N-]c1cncc(Br)c1 ZINC000075629641 390676098 /nfs/dbraw/zinc/67/60/98/390676098.db2.gz RMLUFKFISOBCRH-UHFFFAOYSA-N -1 3 279.159 1.994 40 0 CDABHM COc1cccc(CNCCCCO)c1OCC(=O)[O-] ZINC000062716957 391566769 /nfs/dbraw/zinc/56/67/69/391566769.db2.gz GEXQVSFRHNZNAD-UHFFFAOYSA-N -1 3 283.324 1.021 40 0 CDABHM O=C([O-])COc1ccc(CNCc2cccnc2)cc1 ZINC000062716782 391562213 /nfs/dbraw/zinc/56/22/13/391562213.db2.gz LKFQVGHFPAQQRZ-UHFFFAOYSA-N -1 3 272.304 1.835 40 0 CDABHM COc1cccc([C@H]2CN(C)C[C@H]2C(=O)[O-])c1OC ZINC000242498651 393195670 /nfs/dbraw/zinc/19/56/70/393195670.db2.gz HLOBQAHKUUHIKN-GHMZBOCLSA-N -1 3 265.309 1.434 40 0 CDABHM CCOC(=O)c1c[nH]c2c(-c3ccccc3)c(=O)[n-]n2c1=O ZINC000076500196 177029929 /nfs/dbraw/zinc/02/99/29/177029929.db2.gz VJURUMLHHLCKSJ-UHFFFAOYSA-N -1 3 299.286 1.160 40 0 CDABHM Cc1cc(=O)[n-]c(-c2ccc(NCc3cnn(C)c3)nc2)n1 ZINC000077932860 177311672 /nfs/dbraw/zinc/31/16/72/177311672.db2.gz YQXFMXHRDKMPLJ-UHFFFAOYSA-N -1 3 296.334 1.486 40 0 CDABHM O=C([O-])c1ccc(OC[C@@H](O)CN2CCC(F)CC2)cc1 ZINC000903607163 626033297 /nfs/dbraw/zinc/03/32/97/626033297.db2.gz IFKNFUCTNBKFKE-ZDUSSCGKSA-N -1 3 297.326 1.558 40 0 CDABHM CC[C@@H](C)NC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000408731159 356132226 /nfs/dbraw/zinc/13/22/26/356132226.db2.gz YBLACYNVVOVJRX-YPMHNXCESA-N -1 3 278.352 1.534 40 0 CDABHM C[C@H](NC(=O)c1ccoc1)C(=O)Nc1ncccc1[O-] ZINC000048268710 356683537 /nfs/dbraw/zinc/68/35/37/356683537.db2.gz OAXOPCRCLDKKJI-QMMMGPOBSA-N -1 3 275.264 1.137 40 0 CDABHM CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079410745 356992132 /nfs/dbraw/zinc/99/21/32/356992132.db2.gz QZNBZCUDEMDTEA-NSHDSACASA-N -1 3 284.356 1.545 40 0 CDABHM CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)[O-] ZINC000079410417 356992385 /nfs/dbraw/zinc/99/23/85/356992385.db2.gz GKQDTAZDQABDDV-JTQLQIEISA-N -1 3 272.345 1.450 40 0 CDABHM O=C([O-])CN1CCC(NC(=O)OCc2ccccc2)CC1 ZINC000079413598 356993508 /nfs/dbraw/zinc/99/35/08/356993508.db2.gz RYSPFROIBBZBCL-UHFFFAOYSA-N -1 3 292.335 1.462 40 0 CDABHM Cc1ccc(Cl)cc1C[C@H](C(=O)[O-])N1CCN(C)CC1 ZINC000057626271 357362625 /nfs/dbraw/zinc/36/26/25/357362625.db2.gz GWBUODULRRVQIG-CQSZACIVSA-N -1 3 296.798 1.892 40 0 CDABHM CN1CCc2cc(C(=O)[O-])c(NCC3CC3)nc2CC1 ZINC000096189578 358716544 /nfs/dbraw/zinc/71/65/44/358716544.db2.gz CZYNMWGAUBLCMR-UHFFFAOYSA-N -1 3 275.352 1.632 40 0 CDABHM Cn1nnc2cc(NC(=O)[N-]C3=NCCS3)ccc21 ZINC000409147697 363927589 /nfs/dbraw/zinc/92/75/89/363927589.db2.gz VNUJAYBMQYKIJJ-UHFFFAOYSA-N -1 3 276.325 1.193 40 0 CDABHM CCNC(=O)N1CCc2[n-]c(=NC(=O)OCC)sc2C1 ZINC000075157912 367948174 /nfs/dbraw/zinc/94/81/74/367948174.db2.gz WUXSDNSDNZATPB-UHFFFAOYSA-N -1 3 298.368 1.799 40 0 CDABHM COc1cccc(CNC(C)C)c1OCC(=O)[O-] ZINC000062716948 541927357 /nfs/dbraw/zinc/92/73/57/541927357.db2.gz KOECWBMNOKMJEC-UHFFFAOYSA-N -1 3 253.298 1.657 40 0 CDABHM CCc1ncc(CN[C@H](CCSC)C(=O)[O-])cn1 ZINC000218770607 375858728 /nfs/dbraw/zinc/85/87/28/375858728.db2.gz HKCAZZHKUJYUCZ-SNVBAGLBSA-N -1 3 269.370 1.335 40 0 CDABHM O=C([O-])CCNCc1cnc(-c2ccccc2)nc1 ZINC000218771788 375859436 /nfs/dbraw/zinc/85/94/36/375859436.db2.gz HRKXHHGCKZEJRH-UHFFFAOYSA-N -1 3 257.293 1.708 40 0 CDABHM Cc1nc(N2CCN(C(C)C)CC2)ccc1C(=O)[O-] ZINC000072224745 390625105 /nfs/dbraw/zinc/62/51/05/390625105.db2.gz VTGMNNUYPASXJH-UHFFFAOYSA-N -1 3 263.341 1.619 40 0 CDABHM CC(C)CCCOC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040166735 391628959 /nfs/dbraw/zinc/62/89/59/391628959.db2.gz RYBFLLNRCIMTLG-JTQLQIEISA-N -1 3 279.427 1.501 40 0 CDABHM CC(=O)c1nn(-c2ccc([O-])cc2)/c(=N/N=O)s1 ZINC000005726509 170133512 /nfs/dbraw/zinc/13/35/12/170133512.db2.gz NFVBMAFLNYACOX-KHPPLWFESA-N -1 3 264.266 1.424 40 0 CDABHM N[C@@H](Cc1ccccc1Br)c1nn[n-]n1 ZINC000006513877 170208256 /nfs/dbraw/zinc/20/82/56/170208256.db2.gz WAEUUEFNWYIKHQ-QMMMGPOBSA-N -1 3 268.118 1.205 40 0 CDABHM 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COc1ccc(S(=O)(=O)c2c[n-]c(=S)nc2N)cc1 ZINC000070451453 357724837 /nfs/dbraw/zinc/72/48/37/357724837.db2.gz LVFWAHJTSJIUSE-UHFFFAOYSA-N -1 3 297.361 1.563 40 0 CDABHM COC(=O)[C@]12CC1=C([O-])c1cc(Br)ccc1O2 ZINC000085392974 359069765 /nfs/dbraw/zinc/06/97/65/359069765.db2.gz SOKHQAKXQXESPD-UFBFGSQYSA-N -1 3 297.104 1.956 40 0 CDABHM CCOC(=O)Cc1csc(=NC(=O)OCC)[n-]1 ZINC000000116404 361592574 /nfs/dbraw/zinc/59/25/74/361592574.db2.gz HFPGBNGEUPMPST-UHFFFAOYSA-N -1 3 258.299 1.817 40 0 CDABHM COC(=O)c1c(C)[nH]c(C(=O)Nc2ncccc2[O-])c1C ZINC000057808981 375583431 /nfs/dbraw/zinc/58/34/31/375583431.db2.gz LTZXGQYXNHSCNS-UHFFFAOYSA-N -1 3 289.291 1.771 40 0 CDABHM Cc1nc([C@@H]2COCCN2Cc2cccnc2)cc(=O)[n-]1 ZINC000257237527 190017976 /nfs/dbraw/zinc/01/79/76/190017976.db2.gz HGXVNSPNGRGKPA-AWEZNQCLSA-N -1 3 286.335 1.459 40 0 CDABHM CC(C)(CO)NCc1ccc(OCC(=O)[O-])cc1 ZINC000062716776 391562083 /nfs/dbraw/zinc/56/20/83/391562083.db2.gz BNLINYNDGDAFQS-UHFFFAOYSA-N -1 3 253.298 1.011 40 0 CDABHM 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CC(C)C[C@@H](N)C(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1 ZINC000001570247 390138890 /nfs/dbraw/zinc/13/88/90/390138890.db2.gz YQKFQNHJVIDSSM-VXGBXAGGSA-N -1 3 280.324 1.008 40 0 CDABHM CC1CCN(c2nc(CNC(=O)C3CC3)cc(=O)[n-]2)CC1 ZINC000019497048 134701993 /nfs/dbraw/zinc/70/19/93/134701993.db2.gz RDBNKSKUCUPCGZ-UHFFFAOYSA-N -1 3 290.367 1.032 40 0 CDABHM COc1cc2c(c([O-])c1Cl)C(=O)O[C@H](C)[C@@H]2O ZINC000035458680 286251257 /nfs/dbraw/zinc/25/12/57/286251257.db2.gz UPALKCDWIDYZDP-MOFOKWOHSA-N -1 3 258.657 1.647 40 0 biogenic,in-vitro CDABHM Nc1ccccc1CNS(=O)(=O)Oc1ccccc1[O-] ZINC000016449796 356440383 /nfs/dbraw/zinc/44/03/83/356440383.db2.gz MYDRUSVGNZJMRS-UHFFFAOYSA-N -1 3 294.332 1.388 40 0 CDABHM COCC(=O)N1CCC[C@@H]1c1nc(C(C)C)cc(=O)[n-]1 ZINC000019452539 356485844 /nfs/dbraw/zinc/48/58/44/356485844.db2.gz GJNVDSJNPQABAI-LLVKDONJSA-N -1 3 279.340 1.203 40 0 CDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(C(=O)c3cccnc3)C2)n1 ZINC000019117835 356475602 /nfs/dbraw/zinc/47/56/02/356475602.db2.gz KRMNEOIZFCNKNP-CYBMUJFWSA-N -1 3 298.346 1.905 40 0 CDABHM O=C(Cc1ccc(O)cc1)c1c(O)cc([O-])cc1O ZINC000028714138 356724939 /nfs/dbraw/zinc/72/49/39/356724939.db2.gz XYMPPRJBUSAOQA-UHFFFAOYSA-N -1 3 260.245 1.934 40 0 in-vitro CDABHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCNC3)cc1 ZINC000132010140 361179443 /nfs/dbraw/zinc/17/94/43/361179443.db2.gz SBWWLNQWKPPZIQ-UHFFFAOYSA-N -1 3 257.293 1.091 40 0 CDABHM COc1cc(OC)c([C@H](N)CC(=O)[O-])c(OC)c1 ZINC000002586211 367325902 /nfs/dbraw/zinc/32/59/02/367325902.db2.gz SLGONOCYZIRARZ-MRVPVSSYSA-N -1 3 255.270 1.187 40 0 CDABHM O=C1N=C2C=CC=CN2/C1=C/c1ccc(O)cc1[O-] ZINC000003013253 375506693 /nfs/dbraw/zinc/50/66/93/375506693.db2.gz OAIWWGFOZVVVAL-YRNVUSSQSA-N -1 3 254.245 1.763 40 0 CDABHM CC(C)c1ccc([O-])c(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c1 ZINC000257261987 190022158 /nfs/dbraw/zinc/02/21/58/190022158.db2.gz LJNZYWAMLNCCSH-MRVWCRGKSA-N -1 3 279.336 1.130 40 0 CDABHM CCC[C@H](NCc1cnc(SC)nc1)C(=O)[O-] ZINC000218755103 375837905 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ZINC000057592752 357361478 /nfs/dbraw/zinc/36/14/78/357361478.db2.gz XPKYOBCSNXVPRS-CYBMUJFWSA-N -1 3 283.755 1.976 40 0 CDABHM Cc1cc(=O)[n-]c(C2CCN(c3cnccn3)CC2)n1 ZINC000072380872 357831400 /nfs/dbraw/zinc/83/14/00/357831400.db2.gz OWUGKLIKTSKOQH-UHFFFAOYSA-N -1 3 271.324 1.252 40 0 CDABHM CC(C)(C)OC(=O)NCCc1cc(=O)[n-]c(C2CC2)n1 ZINC000019717993 358127963 /nfs/dbraw/zinc/12/79/63/358127963.db2.gz SESDUJJVOHOUMG-UHFFFAOYSA-N -1 3 279.340 1.715 40 0 CDABHM O=c1[n-]n(C2=CC=C(Cl)NN2)c(=O)c2ccccc12 ZINC000096305849 358732477 /nfs/dbraw/zinc/73/24/77/358732477.db2.gz UDAVIEMOANTWFF-UHFFFAOYSA-N -1 3 276.683 1.089 40 0 CDABHM [O-]c1cccnc1NC(=S)NCc1cccnc1 ZINC000223939005 359476615 /nfs/dbraw/zinc/47/66/15/359476615.db2.gz FEQLRSJHRFCQQR-UHFFFAOYSA-N -1 3 260.322 1.669 40 0 CDABHM N[C@H](C(=O)[O-])[C@H](O)c1cccc(OCc2ccccc2)c1 ZINC000001561858 359908913 /nfs/dbraw/zinc/90/89/13/359908913.db2.gz ZAZYQRUXHHRKKK-LSDHHAIUSA-N -1 3 287.315 1.711 40 0 CDABHM CCN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409241795 363987987 /nfs/dbraw/zinc/98/79/87/363987987.db2.gz UXLDUFPRWIQNNR-WEVVVXLNSA-N -1 3 296.710 1.967 40 0 CDABHM O=C([O-])c1c(Br)sc2c1CCNC2 ZINC000096885589 304216728 /nfs/dbraw/zinc/21/67/28/304216728.db2.gz ZWEISAWTUDEOAB-UHFFFAOYSA-N -1 3 262.128 1.855 40 0 CDABHM CC(=O)N1CCC[C@@H](c2ccnc([N-]c3cnccn3)n2)C1 ZINC000072377491 176385965 /nfs/dbraw/zinc/38/59/65/176385965.db2.gz BBNMZWBRZIGNQB-GFCCVEGCSA-N -1 3 298.350 1.736 40 0 CDABHM Cc1nc([C@H]2CCCN2c2cnccn2)cc(=O)[n-]1 ZINC000072380944 176387182 /nfs/dbraw/zinc/38/71/82/176387182.db2.gz OTBUAIULPZRDQF-LLVKDONJSA-N -1 3 257.297 1.210 40 0 CDABHM O=C([O-])[C@@]1(Cc2cccc(-c3cccnc3)c2)CNCCO1 ZINC000072389347 176393840 /nfs/dbraw/zinc/39/38/40/176393840.db2.gz KRAWWAUOAQYBFS-QGZVFWFLSA-N -1 3 298.342 1.734 40 0 CDABHM O=S(=O)([N-][C@H]1[C@@H]2CCCC[C@@H]21)c1cccc2nonc21 ZINC000247342029 334279588 /nfs/dbraw/zinc/27/95/88/334279588.db2.gz SMXKZLQHRKVGAB-GDGBQDQQSA-N -1 3 293.348 1.690 40 0 CDABHM CO[C@H]1CCOC2(CN(C(=O)c3cccc([O-])c3)C2)C1 ZINC000575402588 342451819 /nfs/dbraw/zinc/45/18/19/342451819.db2.gz CREDBMOVZINQJH-ZDUSSCGKSA-N -1 3 277.320 1.412 40 0 CDABHM CCOC(=O)N1C(=O)[N-]C(=O)[C@@H]1c1ccc(OC)cc1 ZINC000001674520 355946409 /nfs/dbraw/zinc/94/64/09/355946409.db2.gz RKUISMWPYSMDAQ-JTQLQIEISA-N -1 3 278.264 1.445 40 0 CDABHM CC(C)(C[C@@]1(C)NC(=O)[N-]C1=O)OCc1ccccc1 ZINC000001676513 355947179 /nfs/dbraw/zinc/94/71/79/355947179.db2.gz BQZHIDOEJWGMOX-OAHLLOKOSA-N -1 3 276.336 1.970 40 0 in-vitro CDABHM CCOC(=O)Nc1c([O-])cccc1N1CCOCC1 ZINC000001761221 355951410 /nfs/dbraw/zinc/95/14/10/355951410.db2.gz WPXACQQDSCVRHN-UHFFFAOYSA-N -1 3 266.297 1.797 40 0 CDABHM O=C([O-])CN1CC[C@@H]2[C@H]1CC(=O)N2c1ccsc1 ZINC000096246046 358725374 /nfs/dbraw/zinc/72/53/74/358725374.db2.gz IBPMUFZYKIKQLS-NXEZZACHSA-N -1 3 266.322 1.012 40 0 CDABHM COc1ccc(C)cc1C[C@@H](C(=O)[O-])N1CCN(C)CC1 ZINC000225148907 359552701 /nfs/dbraw/zinc/55/27/01/359552701.db2.gz 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/nfs/dbraw/zinc/35/35/91/171353591.db2.gz FGOXCMBMVAEJRN-UHFFFAOYSA-N -1 3 252.274 1.918 40 0 CDABHM CC(=O)N1CCC[C@@H]1c1cncc([N-]c2ncccn2)n1 ZINC000072376229 176385282 /nfs/dbraw/zinc/38/52/82/176385282.db2.gz BFHZFPQHTOZEAQ-GFCCVEGCSA-N -1 3 284.323 1.694 40 0 CDABHM O=c1c2c[nH][n-]c-2c(O)n1-c1cccc(C(F)(F)F)c1 ZINC000100950051 280315892 /nfs/dbraw/zinc/31/58/92/280315892.db2.gz HFWZWYYKGMUGNO-BDAKNGLRSA-N -1 3 283.209 1.152 40 0 CDABHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027829 574415124 /nfs/dbraw/zinc/41/51/24/574415124.db2.gz WMDZARSFSMZOQO-CYZMBNFOSA-N -1 3 278.352 1.172 40 0 endogenous,in-vitro CDABHM CO[C@H]1CSC2(CN(C(=O)c3cccc([O-])c3)C2)C1 ZINC000575402382 342451836 /nfs/dbraw/zinc/45/18/36/342451836.db2.gz BXCJGXPWXDBHHE-GFCCVEGCSA-N -1 3 279.361 1.739 40 0 CDABHM CC(C)NC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000001621212 355942037 /nfs/dbraw/zinc/94/20/37/355942037.db2.gz QESFIAQJPXJFRP-LBPRGKRZSA-N -1 3 264.325 1.144 40 0 CDABHM CC[C@H](C)NC(=O)C[C@H](NCc1ccccc1)C(=O)[O-] ZINC000408731151 356135143 /nfs/dbraw/zinc/13/51/43/356135143.db2.gz YBLACYNVVOVJRX-AAEUAGOBSA-N -1 3 278.352 1.534 40 0 CDABHM CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)[O-] ZINC000079410424 356992759 /nfs/dbraw/zinc/99/27/59/356992759.db2.gz GKQDTAZDQABDDV-SNVBAGLBSA-N -1 3 272.345 1.450 40 0 CDABHM CC[C@H](C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000571591 364198613 /nfs/dbraw/zinc/19/86/13/364198613.db2.gz DIVYQZBWANGFAU-VIFPVBQESA-N -1 3 270.354 1.586 40 0 CDABHM CCN(C(=O)OC(C)(C)C)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079410551 284194045 /nfs/dbraw/zinc/19/40/45/284194045.db2.gz XCBBALHAYUXVCC-JTQLQIEISA-N -1 3 272.345 1.402 40 0 CDABHM CC(C)(C)[C@@H](C(=O)[O-])N1c2ccccc2CC[C@H](N)C1=O ZINC000071602786 176228642 /nfs/dbraw/zinc/22/86/42/176228642.db2.gz WJUZRRUGLHJCLS-WCQYABFASA-N -1 3 290.363 1.792 40 0 CDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(Cc3nccn3C)C2)n1 ZINC000072351242 176374318 /nfs/dbraw/zinc/37/43/18/176374318.db2.gz FNWATAVFRQAPCC-GFCCVEGCSA-N -1 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261.325 1.198 40 0 CDABHM COCCCNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974918 359637375 /nfs/dbraw/zinc/63/73/75/359637375.db2.gz JBZGWHSVLHCWSK-UHFFFAOYSA-N -1 3 267.716 1.983 40 0 CDABHM CCC[C@H](C)[C@@H]1CCCN1CC(=O)NCC(=O)[O-] ZINC000225569176 375164519 /nfs/dbraw/zinc/16/45/19/375164519.db2.gz PWNFWQRCPZUIAR-QWRGUYRKSA-N -1 3 256.346 1.088 40 0 CDABHM Cc1nc[nH]c1CN1CCO[C@@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000257290335 190027663 /nfs/dbraw/zinc/02/76/63/190027663.db2.gz QCNCFUYAXBZQBL-GFCCVEGCSA-N -1 3 289.339 1.096 40 0 CDABHM Cc1ccnc([C@@H]2CCN(C(=O)c3cc(C)nc(=O)[n-]3)C2)n1 ZINC000257302003 190030347 /nfs/dbraw/zinc/03/03/47/190030347.db2.gz SAYBRILSRGTZBX-LLVKDONJSA-N -1 3 299.334 1.219 40 0 CDABHM O=C([O-])[C@H]1CCCCN1Cc1cnc2ccccn12 ZINC000006740858 390172548 /nfs/dbraw/zinc/17/25/48/390172548.db2.gz NUBUYUBVXKQILO-GFCCVEGCSA-N -1 3 259.309 1.773 40 0 CDABHM CN(c1c2ccccc2oc1C(=O)[O-])S(C)(=O)=O ZINC000062710814 391559802 /nfs/dbraw/zinc/55/98/02/391559802.db2.gz 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ZINC000000569531 355917564 /nfs/dbraw/zinc/91/75/64/355917564.db2.gz SARAQHHZWMLTDW-CMDGGOBGSA-N -1 3 257.297 1.735 40 0 CDABHM CN1CCC(OC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1 ZINC000005675019 356058829 /nfs/dbraw/zinc/05/88/29/356058829.db2.gz PJOSDLZCVPTPHA-NWDGAFQWSA-N -1 3 267.325 1.291 40 0 CDABHM CC(=O)[N-]C(=S)N=c1[nH]c2ccccc2s1 ZINC000021596500 358963812 /nfs/dbraw/zinc/96/38/12/358963812.db2.gz XUPBDRFFHBTZJV-UHFFFAOYSA-N -1 3 251.336 1.551 40 0 CDABHM CCn1cc(S(=O)(=O)[N-]C[C@@H](OC)C(C)C)nc1C ZINC000330578997 376280996 /nfs/dbraw/zinc/28/09/96/376280996.db2.gz QKCOPYFVRLPXSI-LLVKDONJSA-N -1 3 289.401 1.161 40 0 CDABHM C[C@H]1CCCC[C@@H]1OCC(=O)NCc1ncccc1[O-] ZINC000331018815 376391877 /nfs/dbraw/zinc/39/18/77/376391877.db2.gz NAQDAFRDMGRZOX-FZMZJTMJSA-N -1 3 278.352 1.999 40 0 CDABHM CCOc1cc(CNC[C@@H](C)O)ccc1OCC(=O)[O-] ZINC000062717039 391567613 /nfs/dbraw/zinc/56/76/13/391567613.db2.gz HKGBXPOXXROHLR-SNVBAGLBSA-N -1 3 283.324 1.019 40 0 CDABHM O=C([O-])[C@H]1NCCOc2ccc(Br)cc21 ZINC000072417693 391683740 /nfs/dbraw/zinc/68/37/40/391683740.db2.gz XIVNWWAQCIMWHB-VIFPVBQESA-N -1 3 272.098 1.557 40 0 CDABHM CCNc1ncc(CN[C@@H](CCSC)C(=O)[O-])cn1 ZINC000062717593 262300226 /nfs/dbraw/zinc/30/02/26/262300226.db2.gz HDUFRNBGKPXAOG-JTQLQIEISA-N -1 3 284.385 1.204 40 0 CDABHM O=C([O-])c1cnc2ccccc2c1N[C@H]1C[C@@H](O)C1 ZINC000574639839 295032772 /nfs/dbraw/zinc/03/27/72/295032772.db2.gz FLQHCYPRSXLNMC-DTORHVGOSA-N -1 3 258.277 1.290 40 0 CDABHM CC(C)(C[C@]1(C)NC(=O)[N-]C1=O)OCc1ccccc1 ZINC000002045491 355959180 /nfs/dbraw/zinc/95/91/80/355959180.db2.gz BQZHIDOEJWGMOX-HNNXBMFYSA-N -1 3 276.336 1.970 40 0 in-vitro CDABHM CC[C@@H](C)NC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-] ZINC000408731157 356135033 /nfs/dbraw/zinc/13/50/33/356135033.db2.gz YBLACYNVVOVJRX-DGCLKSJQSA-N -1 3 278.352 1.534 40 0 CDABHM CCN(CC)C(=O)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000012846329 356326875 /nfs/dbraw/zinc/32/68/75/356326875.db2.gz HVYZUHACRGVICN-CYBMUJFWSA-N -1 3 262.309 1.754 40 0 CDABHM O=S(=O)([N-]c1ccncc1)c1ccc(O)cc1 ZINC000034959680 356824923 /nfs/dbraw/zinc/82/49/23/356824923.db2.gz KVHWJOULIZFALZ-UHFFFAOYSA-N -1 3 250.279 1.588 40 0 CDABHM Nc1ccc(I)c(F)c1[O-] ZINC000575725414 357344199 /nfs/dbraw/zinc/34/41/99/357344199.db2.gz DNHLXTUXJQHMRM-UHFFFAOYSA-N -1 3 253.014 1.718 40 0 CDABHM CC(C)(C(=O)[O-])N1CCN(Cc2ccccc2)CC1 ZINC000019797960 357915378 /nfs/dbraw/zinc/91/53/78/357915378.db2.gz QRZDNPWCDPKNRS-UHFFFAOYSA-N -1 3 262.353 1.667 40 0 CDABHM C[C@H]1Cc2c(=O)[n-]cnc2N(C(=O)OC(C)(C)C)C1 ZINC000096510562 291161532 /nfs/dbraw/zinc/16/15/32/291161532.db2.gz RYYYZZMCRZBXFG-QMMMGPOBSA-N -1 3 265.313 1.704 40 0 CDABHM O=S(=O)([N-]c1cnc2ccnn2c1)C1CCCCC1 ZINC000225576220 360543062 /nfs/dbraw/zinc/54/30/62/360543062.db2.gz QSYBBRLYPUZEOO-UHFFFAOYSA-N -1 3 280.353 1.804 40 0 CDABHM COc1ccc(C)cc1NC(=O)c1cc(=O)[n-]cn1 ZINC000225524050 375142876 /nfs/dbraw/zinc/14/28/76/375142876.db2.gz FADJNJVMHHDSTL-UHFFFAOYSA-N -1 3 259.265 1.752 40 0 CDABHM O=C([O-])CNC(=O)CN1CCC[C@@H](c2ccccc2)CC1 ZINC000225568933 375164347 /nfs/dbraw/zinc/16/43/47/375164347.db2.gz NWWIVLLOPWZONU-CQSZACIVSA-N -1 3 290.363 1.457 40 0 CDABHM O=C([O-])CCNCc1cnc(CCc2ccccc2)nc1 ZINC000218772017 375879088 /nfs/dbraw/zinc/87/90/88/375879088.db2.gz RJVDKHTXESXZNT-UHFFFAOYSA-N -1 3 285.347 1.826 40 0 CDABHM CCc1ncc(CN[C@@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759731 375892771 /nfs/dbraw/zinc/89/27/71/375892771.db2.gz JAILNMLQGVXSLX-AWEZNQCLSA-N -1 3 285.347 1.825 40 0 CDABHM N[C@H](CC(=O)[O-])c1ccc(Br)s1 ZINC000002387392 377880540 /nfs/dbraw/zinc/88/05/40/377880540.db2.gz ULEZVSZRHZKPRW-SCSAIBSYSA-N -1 3 250.117 1.985 40 0 CDABHM O=C([O-])COc1ccccc1CNCCCCO ZINC000062716864 391057912 /nfs/dbraw/zinc/05/79/12/391057912.db2.gz NKCIUVGOYGTUPU-UHFFFAOYSA-N -1 3 253.298 1.012 40 0 CDABHM C[C@H](O)CNCc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000062717014 392803762 /nfs/dbraw/zinc/80/37/62/392803762.db2.gz QYGSHGMIXQXWRZ-NSHDSACASA-N -1 3 289.331 1.774 40 0 CDABHM 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365004955 /nfs/dbraw/zinc/00/49/55/365004955.db2.gz COYLTROIQMXVBL-VIFPVBQESA-N -1 3 268.279 1.420 40 0 CDABHM COc1ccccc1CCNC(=O)c1cc(=O)[n-]cn1 ZINC000225524250 367012524 /nfs/dbraw/zinc/01/25/24/367012524.db2.gz XJNOBPAYTKNJJX-UHFFFAOYSA-N -1 3 273.292 1.163 40 0 CDABHM Cc1c[nH]c([C@@H]2CCCN2C(=O)c2ccc3n[n-]nc3c2)n1 ZINC000257246030 190019583 /nfs/dbraw/zinc/01/95/83/190019583.db2.gz ISCXILLGSOBZRN-ZDUSSCGKSA-N -1 3 296.334 1.967 40 0 CDABHM Cc1cc(C(=O)N2CCC(c3cnccn3)CC2)[n-]c(=O)n1 ZINC000257291383 190027893 /nfs/dbraw/zinc/02/78/93/190027893.db2.gz QGSHYZQROYKRJV-UHFFFAOYSA-N -1 3 299.334 1.300 40 0 CDABHM O=C([O-])c1ccc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cc1 ZINC000257333368 304241772 /nfs/dbraw/zinc/24/17/72/304241772.db2.gz YBGOSHHXYFSYAT-HOCLYGCPSA-N -1 3 291.347 1.501 40 0 CDABHM O=c1[n-]c(=O)c(Nc2cccc(Br)c2)c[nH]1 ZINC000001581309 390138997 /nfs/dbraw/zinc/13/89/97/390138997.db2.gz DRJCFHMUNJZILK-UHFFFAOYSA-N -1 3 282.097 1.569 40 0 CDABHM O=C([O-])COc1ccc(CNCc2ccncc2)cc1 ZINC000062716875 391564945 /nfs/dbraw/zinc/56/49/45/391564945.db2.gz JBRXXVRTIVZUFE-UHFFFAOYSA-N -1 3 272.304 1.835 40 0 CDABHM COc1cc([C@H]([NH3+])CC(=O)[O-])cc(Br)c1[O-] ZINC000008022700 170314362 /nfs/dbraw/zinc/31/43/62/170314362.db2.gz KAIRXKGTHYKGLW-SSDOTTSWSA-N -1 3 290.113 1.638 40 0 CDABHM CC[C@H]1Cc2c([n-]c(=O)n(-c3ccccc3)c2=O)O1 ZINC000001703718 281239231 /nfs/dbraw/zinc/23/92/31/281239231.db2.gz KSGWNVXNGHLLRC-JTQLQIEISA-N -1 3 258.277 1.239 40 0 CDABHM Cc1nc(C)c(CC(=O)N[C@@H](C)c2ccccc2)c(=O)[n-]1 ZINC000019937386 356517513 /nfs/dbraw/zinc/51/75/13/356517513.db2.gz AKVIMGLCVANYRF-JTQLQIEISA-N -1 3 285.347 1.807 40 0 CDABHM Cc1nc(C)c(CC(=O)Nc2ccc(F)c(F)c2)c(=O)[n-]1 ZINC000019937550 356519045 /nfs/dbraw/zinc/51/90/45/356519045.db2.gz HQRUAHSQKRMREO-UHFFFAOYSA-N -1 3 293.273 1.846 40 0 CDABHM CCN1CCN(c2nc(CCC(C)C)cc(=O)[n-]2)CC1 ZINC000022448935 356612500 /nfs/dbraw/zinc/61/25/00/356612500.db2.gz GQJLWQSMYDEJGX-UHFFFAOYSA-N -1 3 278.400 1.500 40 0 CDABHM CC(C)N(CC(=O)[O-])Cc1cccc2c1OCCO2 ZINC000079421497 356996474 /nfs/dbraw/zinc/99/64/74/356996474.db2.gz OFKHHZBEISUPJL-UHFFFAOYSA-N -1 3 265.309 1.753 40 0 CDABHM O=c1cc(Nc2cccc(C(F)(F)F)c2)[nH]c(=O)[n-]1 ZINC000000168926 359207472 /nfs/dbraw/zinc/20/74/72/359207472.db2.gz PJNQGYRCYVSDQY-UHFFFAOYSA-N -1 3 271.198 1.826 40 0 CDABHM O=C(C=C1SC(=O)[N-]C1=O)Nc1ccc(F)cc1 ZINC000013496923 373832778 /nfs/dbraw/zinc/83/27/78/373832778.db2.gz FIYIEYYUYNHKNF-YVMONPNESA-N -1 3 266.253 1.631 40 0 CDABHM O=C(CSc1nc([O-])cs1)Nc1ccccc1 ZINC000006344448 373837975 /nfs/dbraw/zinc/83/79/75/373837975.db2.gz RCRTVVGGVOKKRN-UHFFFAOYSA-N -1 3 266.347 1.988 40 0 CDABHM O=C(CCCc1ccccc1)[N-]OCC(=O)N1CCCC1 ZINC000079002839 374754753 /nfs/dbraw/zinc/75/47/53/374754753.db2.gz DSGCZCBOYCFENQ-UHFFFAOYSA-N -1 3 290.363 1.680 40 0 CDABHM O=C([O-])COc1ccccc1CNCCCn1ccnc1 ZINC000062716851 392802716 /nfs/dbraw/zinc/80/27/16/392802716.db2.gz GKXQBMQYVAKWAD-UHFFFAOYSA-N -1 3 289.335 1.526 40 0 CDABHM CCOC(=O)c1[n-]nc(Br)c1COC ZINC000225808008 262374647 /nfs/dbraw/zinc/37/46/47/262374647.db2.gz CFFVFKYDPAHZMA-UHFFFAOYSA-N -1 3 263.091 1.495 40 0 CDABHM COc1cc(OC)c(OC)cc1CNCCCC(=O)[O-] ZINC000037417486 423988060 /nfs/dbraw/zinc/98/80/60/423988060.db2.gz COFJIEATLGULEN-UHFFFAOYSA-N -1 3 283.324 1.667 40 0 CDABHM CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000040471127 574414705 /nfs/dbraw/zinc/41/47/05/574414705.db2.gz WMDZARSFSMZOQO-UHTWSYAYSA-N -1 3 278.352 1.172 40 0 endogenous,in-vitro CDABHM Cc1c(CNCc2ccccc2C(=O)[O-])cnn1C ZINC000226268817 620648302 /nfs/dbraw/zinc/64/83/02/620648302.db2.gz ZGSSIYBJEPDIHG-UHFFFAOYSA-N -1 3 259.309 1.717 40 0 CDABHM CNC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)[N-]3)cc1 ZINC000254286860 362447057 /nfs/dbraw/zinc/44/70/57/362447057.db2.gz JXOSVPCBZJCABA-UHFFFAOYSA-N -1 3 280.283 1.848 40 0 CDABHM Fc1cccc(I)c1-c1nnn[n-]1 ZINC000090558622 358481703 /nfs/dbraw/zinc/48/17/03/358481703.db2.gz TZNGTWKDJDCQLG-UHFFFAOYSA-N -1 3 290.039 1.610 40 0 CDABHM CCOC(=O)c1[n-]c(CO)c(C(=O)OCC)c1C ZINC000001712457 355949141 /nfs/dbraw/zinc/94/91/41/355949141.db2.gz MJDIWVWPQXHGAJ-UHFFFAOYSA-N -1 3 255.270 1.169 40 0 CDABHM COc1cccc(CN2CCc3nc(C)[n-]c(=O)c3C2)c1 ZINC000012733126 356320866 /nfs/dbraw/zinc/32/08/66/356320866.db2.gz NZLYXHUFIWKEMP-UHFFFAOYSA-N -1 3 285.347 1.645 40 0 CDABHM CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020104274 356526488 /nfs/dbraw/zinc/52/64/88/356526488.db2.gz SVSBKRDZZGOSKM-UHFFFAOYSA-N -1 3 276.745 1.461 40 0 CDABHM O=C([O-])CN(Cc1ccnc(Br)c1)C1CC1 ZINC000079421723 356996128 /nfs/dbraw/zinc/99/61/28/356996128.db2.gz PSAOMOAYIFOYMI-UHFFFAOYSA-N -1 3 285.141 1.893 40 0 CDABHM CC(C)c1ccc([O-])c(C(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)c1 ZINC000257233394 190017150 /nfs/dbraw/zinc/01/71/50/190017150.db2.gz GPCQZNKXUIMKQF-BPLDGKMQSA-N -1 3 293.363 1.472 40 0 CDABHM CC(=O)N1CC[C@@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000257339732 190037274 /nfs/dbraw/zinc/03/72/74/190037274.db2.gz ZCYQHRDLANGLRO-GFCCVEGCSA-N -1 3 284.319 1.580 40 0 CDABHM Cc1ccc(S(=O)(=O)[N-][C@H](CC(C)C)CN(C)C)o1 ZINC000331018201 376390243 /nfs/dbraw/zinc/39/02/43/376390243.db2.gz IDVGHJMZKGTOQN-GFCCVEGCSA-N -1 3 288.413 1.843 40 0 CDABHM N[C@@H](CC(=O)[O-])c1c(F)c(F)c(F)c(F)c1F ZINC000002511682 377881155 /nfs/dbraw/zinc/88/11/55/377881155.db2.gz SNTZUOBXYKRFCW-REOHCLBHSA-N -1 3 255.142 1.857 40 0 CDABHM O=c1[n-]c(=O)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1 ZINC000001602863 285196918 /nfs/dbraw/zinc/19/69/18/285196918.db2.gz IFKGLNGMNJBJSN-UHFFFAOYSA-N -1 3 260.278 1.477 40 0 CDABHM O=c1[n-]c2c([nH]c(=S)n2-c2ccccc2)c(=O)[nH]1 ZINC000001602863 285196919 /nfs/dbraw/zinc/19/69/19/285196919.db2.gz IFKGLNGMNJBJSN-UHFFFAOYSA-N -1 3 260.278 1.477 40 0 CDABHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000001615735 355942190 /nfs/dbraw/zinc/94/21/90/355942190.db2.gz FPEIPNLBJVVGKH-SFYZADRCSA-N -1 3 250.081 1.439 40 0 CDABHM CCCn1nccc1[C@@H]1CCCN1CCC(=O)[O-] ZINC000012398692 356681788 /nfs/dbraw/zinc/68/17/88/356681788.db2.gz XHHVTERRNBTBTP-NSHDSACASA-N -1 3 251.330 1.905 40 0 CDABHM O=C([O-])CN1CCC[C@@H]1CNC(=O)OCc1ccccc1 ZINC000079413571 356993566 /nfs/dbraw/zinc/99/35/66/356993566.db2.gz CDBBXQUIFIASJR-CYBMUJFWSA-N -1 3 292.335 1.462 40 0 CDABHM Cc1cc(=O)[n-]c([C@@]2(C)CCCN2Cc2nccn2C)n1 ZINC000257227587 190015305 /nfs/dbraw/zinc/01/53/05/190015305.db2.gz FPZYKOIUCKTNGP-OAHLLOKOSA-N -1 3 287.367 1.735 40 0 CDABHM O=C([O-])c1ccc(N2CCNCC2)c(Br)c1 ZINC000039951968 304246872 /nfs/dbraw/zinc/24/68/72/304246872.db2.gz KSTZCGSRVQMIAI-UHFFFAOYSA-N -1 3 285.141 1.557 40 0 CDABHM COc1cc2c(c([O-])c1Cl)C(=O)O[C@@H](C)[C@H]2O ZINC000035458691 286251319 /nfs/dbraw/zinc/25/13/19/286251319.db2.gz UPALKCDWIDYZDP-AJAUBTJJSA-N -1 3 258.657 1.647 40 0 biogenic,in-vitro CDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCCOC(C)C ZINC000007378854 170281427 /nfs/dbraw/zinc/28/14/27/170281427.db2.gz QTWCQMYEMUAABH-UHFFFAOYSA-N -1 3 276.358 1.385 40 0 CDABHM Cc1cc(CCC(=O)[O-])nc(C2CCN(C)CC2)n1 ZINC000072384584 176388599 /nfs/dbraw/zinc/38/85/99/176388599.db2.gz VFNKUCHSSITPPK-UHFFFAOYSA-N -1 3 263.341 1.611 40 0 CDABHM CCOC(=O)C=Cc1nc(C(=O)OCC)c(C)c(=O)[n-]1 ZINC000017995301 356464402 /nfs/dbraw/zinc/46/44/02/356464402.db2.gz KQKIPALKDTYKDB-VOTSOKGWSA-N -1 3 280.280 1.244 40 0 CDABHM Cc1nc(C)c(CC(=O)Nc2c(F)cccc2F)c(=O)[n-]1 ZINC000019937433 356517576 /nfs/dbraw/zinc/51/75/76/356517576.db2.gz CCJHHEAMVRSWMN-UHFFFAOYSA-N -1 3 293.273 1.846 40 0 CDABHM O=C([O-])CN1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@H]21 ZINC000096250536 358726381 /nfs/dbraw/zinc/72/63/81/358726381.db2.gz UFRMFDNUJHZTEV-JHJVBQTASA-N -1 3 292.335 1.024 40 0 CDABHM CCc1cccc(C)c1NC(=O)C([O-])=CC(=O)CCCO ZINC000104273614 358954139 /nfs/dbraw/zinc/95/41/39/358954139.db2.gz FQOWNQQRXGTGIA-UHFFFAOYSA-N -1 3 291.347 1.797 40 0 CDABHM C[C@@H]1CCCC[C@@H]1C(=O)Nc1[n-]nnc1C(=O)NC1CC1 ZINC000333322478 205217267 /nfs/dbraw/zinc/21/72/67/205217267.db2.gz BEXKXDJERRRJAD-SCZZXKLOSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@@H]1CCCC[C@@H]1C(=O)Nc1nn[n-]c1C(=O)NC1CC1 ZINC000333322478 205217272 /nfs/dbraw/zinc/21/72/72/205217272.db2.gz BEXKXDJERRRJAD-SCZZXKLOSA-N -1 3 291.355 1.462 40 0 CDABHM C[C@@H]1CCCC[C@@H]1C(=O)Nc1n[n-]nc1C(=O)NC1CC1 ZINC000333322478 205217274 /nfs/dbraw/zinc/21/72/74/205217274.db2.gz BEXKXDJERRRJAD-SCZZXKLOSA-N -1 3 291.355 1.462 40 0 CDABHM CC(C)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257201424 190010760 /nfs/dbraw/zinc/01/07/60/190010760.db2.gz AHQSRSXYKWAEGL-CHWSQXEVSA-N -1 3 265.309 1.217 40 0 CDABHM CCCC[C@H](NCc1cnc(SC)nc1)C(=O)[O-] ZINC000218758545 375835402 /nfs/dbraw/zinc/83/54/02/375835402.db2.gz FEECKBJPIDTBSD-JTQLQIEISA-N -1 3 269.370 1.932 40 0 CDABHM Cc1ncc(CN[C@@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759619 375893170 /nfs/dbraw/zinc/89/31/70/375893170.db2.gz QCLUGIHGJOYJCP-AWEZNQCLSA-N -1 3 271.320 1.571 40 0 CDABHM COc1cccc(CNC(C)(C)CO)c1OCC(=O)[O-] ZINC000062716928 391056115 /nfs/dbraw/zinc/05/61/15/391056115.db2.gz BJAAHTSGRYYDGQ-UHFFFAOYSA-N -1 3 283.324 1.019 40 0 CDABHM O=C([O-])COc1cccc(CNCc2ccncc2)c1 ZINC000062717084 391566377 /nfs/dbraw/zinc/56/63/77/391566377.db2.gz HMFWKGCKHJASKZ-UHFFFAOYSA-N -1 3 272.304 1.835 40 0 CDABHM CCCCOC(=S)[N-]C[C@@H]1CCS(=O)(=O)C1 ZINC000040167416 174199222 /nfs/dbraw/zinc/19/92/22/174199222.db2.gz JTTWVVURRZTTOB-VIFPVBQESA-N -1 3 265.400 1.112 40 0 CDABHM Cc1cc(N2CCC[C@@H]2c2cc(=O)[n-]c(C)n2)ncn1 ZINC000072385559 176390306 /nfs/dbraw/zinc/39/03/06/176390306.db2.gz UOUVBQUEYBJNEJ-GFCCVEGCSA-N -1 3 271.324 1.518 40 0 CDABHM C[C@](O)(C[N-]S(=O)(=O)c1cccs1)C1CC1 ZINC000062021713 362970562 /nfs/dbraw/zinc/97/05/62/362970562.db2.gz PJKJYNGPLDLFLC-JTQLQIEISA-N -1 3 261.368 1.187 40 0 CDABHM CCCn1nnnc1[N-]C(=O)COc1ccc(Cl)cc1 ZINC000000569511 355917616 /nfs/dbraw/zinc/91/76/16/355917616.db2.gz SDVGUOJJUMBFKQ-UHFFFAOYSA-N -1 3 295.730 1.754 40 0 CDABHM COc1ccc(OCC(=O)[N-]C2=NCCS2)cc1 ZINC000003608271 375761093 /nfs/dbraw/zinc/76/10/93/375761093.db2.gz ASLJOAYWQOTEGU-UHFFFAOYSA-N -1 3 266.322 1.293 40 0 CDABHM Cc1nc([C@@H]2CCCN(Cc3cnn(C)c3)C2)cc(=O)[n-]1 ZINC000257319262 190033454 /nfs/dbraw/zinc/03/34/54/190033454.db2.gz VROTVYGEGHTMQN-CYBMUJFWSA-N -1 3 287.367 1.604 40 0 CDABHM CO[C@H](C[N-]S(=O)(=O)c1ccc(Cl)nc1)C(C)C ZINC000074972644 329524225 /nfs/dbraw/zinc/52/42/25/329524225.db2.gz HRCQBUFMVFZBTM-SNVBAGLBSA-N -1 3 292.788 1.684 40 0 CDABHM CNC(=O)CSc1nnc(-c2ccccc2[O-])n1C ZINC000000904539 362261861 /nfs/dbraw/zinc/26/18/61/362261861.db2.gz YPVHASQRYVRGQV-UHFFFAOYSA-N -1 3 278.337 1.026 40 0 CDABHM O=C([O-])CNC(=O)CN1CCC[C@H]1CCc1ccccc1 ZINC000225568350 358485042 /nfs/dbraw/zinc/48/50/42/358485042.db2.gz BRDJLPWKMNQJAR-AWEZNQCLSA-N -1 3 290.363 1.284 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)c(F)c1)CC2 ZINC000012185035 356290568 /nfs/dbraw/zinc/29/05/68/356290568.db2.gz CXQPDGUWYNPWPY-UHFFFAOYSA-N -1 3 291.301 1.915 40 0 CDABHM C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ncccc1[O-] ZINC000048268711 356683570 /nfs/dbraw/zinc/68/35/70/356683570.db2.gz OAXOPCRCLDKKJI-MRVPVSSYSA-N -1 3 275.264 1.137 40 0 CDABHM COC(=O)c1ccc(C(=O)Nc2ncccc2[O-])s1 ZINC000048398236 356806176 /nfs/dbraw/zinc/80/61/76/356806176.db2.gz PVVGKXCYCQKYLS-UHFFFAOYSA-N -1 3 278.289 1.888 40 0 CDABHM O=C([O-])CN1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@@H]21 ZINC000096250541 358726431 /nfs/dbraw/zinc/72/64/31/358726431.db2.gz UFRMFDNUJHZTEV-RWMBFGLXSA-N -1 3 292.335 1.024 40 0 CDABHM O=C([O-])[C@@H]([C@H]1NCCS1)N1Cc2ccccc2C1 ZINC000019366437 304096860 /nfs/dbraw/zinc/09/68/60/304096860.db2.gz IQPOEGAWSHGEEK-NEPJUHHUSA-N -1 3 264.350 1.118 40 0 in-vitro CDABHM C[C@@](O)(C[N-]S(=O)(=O)Cc1ccccc1)c1ccco1 ZINC000075156305 367929169 /nfs/dbraw/zinc/92/91/69/367929169.db2.gz VSHDHZHMCRWQTB-CQSZACIVSA-N -1 3 295.360 1.607 40 0 CDABHM CCCCN(C)S(=O)(=O)[N-]c1cccc2c[nH]nc21 ZINC000079307867 374788591 /nfs/dbraw/zinc/78/85/91/374788591.db2.gz WYROHRRXBKWAQV-UHFFFAOYSA-N -1 3 282.369 1.952 40 0 CDABHM COCC[C@H]1CCOC12CN(C(=O)c1cccc([O-])c1)C2 ZINC000306143143 374971554 /nfs/dbraw/zinc/97/15/54/374971554.db2.gz XUKRDBMWJVHTDY-ZDUSSCGKSA-N -1 3 291.347 1.660 40 0 CDABHM CCC(=O)N(c1ccccc1[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000217386647 375631768 /nfs/dbraw/zinc/63/17/68/375631768.db2.gz RZUIJXRUQVXYJW-SNVBAGLBSA-N -1 3 283.349 1.322 40 0 CDABHM O=C([O-])CN1CCOC[C@H](Cc2ccccc2F)C1 ZINC000257295612 190028315 /nfs/dbraw/zinc/02/83/15/190028315.db2.gz QZDQPWKMEBBOMO-LLVKDONJSA-N -1 3 267.300 1.401 40 0 CDABHM CC[C@@H](CO)NCc1cccc(OCC(=O)[O-])c1 ZINC000062717057 391566748 /nfs/dbraw/zinc/56/67/48/391566748.db2.gz NYNKYOFMQCIXJW-NSHDSACASA-N -1 3 253.298 1.011 40 0 CDABHM CC1=NN(C(=S)c2ccccc2[O-])[C@@](C)(O)C1 ZINC000005296632 170084008 /nfs/dbraw/zinc/08/40/08/170084008.db2.gz UCHTZUDNBHNUDS-LBPRGKRZSA-N -1 3 250.323 1.858 40 0 CDABHM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)C1 ZINC000005952966 170161353 /nfs/dbraw/zinc/16/13/53/170161353.db2.gz GBNANKZBEPOLPN-NSHDSACASA-N -1 3 261.277 1.090 40 0 CDABHM Cc1cc(=O)[n-]c(SC[C@H](O)N2CCCCC2)n1 ZINC001554502563 964981883 /nfs/dbraw/zinc/98/18/83/964981883.db2.gz KLFYNNCAMIESFX-NSHDSACASA-N -1 3 269.370 1.387 40 0 CDABHM COCCC(=O)N1CCC[C@@H]1c1nc(C)cc(=O)[n-]1 ZINC000019118072 356475204 /nfs/dbraw/zinc/47/52/04/356475204.db2.gz RDUHDWVKSQKMIL-SNVBAGLBSA-N -1 3 265.313 1.191 40 0 CDABHM Cc1ccc(N2CCC[C@H](c3nc(C)cc(=O)[n-]3)C2)nn1 ZINC000072369128 357830863 /nfs/dbraw/zinc/83/08/63/357830863.db2.gz CSWWOOLCBSSIRR-LBPRGKRZSA-N -1 3 285.351 1.561 40 0 CDABHM O=C([O-])[C@H]1CCCCN1C1CN(Cc2ccccc2)C1 ZINC000026896618 359710327 /nfs/dbraw/zinc/71/03/27/359710327.db2.gz ZYRSKEWPLDJFGG-OAHLLOKOSA-N -1 3 274.364 1.810 40 0 CDABHM O=c1cc(NCc2cccc3ccccc32)[nH]c(=O)[n-]1 ZINC000001745886 373659196 /nfs/dbraw/zinc/65/91/96/373659196.db2.gz OMEZVNJEPRJQCY-UHFFFAOYSA-N -1 3 267.288 1.829 40 0 CDABHM CC(=O)N1CCC(c2ccnc([N-]c3cnccn3)n2)CC1 ZINC000257336210 190036334 /nfs/dbraw/zinc/03/63/34/190036334.db2.gz YNOKYRNRLQBGSZ-UHFFFAOYSA-N -1 3 298.350 1.736 40 0 CDABHM O=c1c2c(nc3[n-]cnn31)CCN(Cc1ccccc1)C2 ZINC000035314871 285380343 /nfs/dbraw/zinc/38/03/43/285380343.db2.gz QNRSGYCJHJZCRV-UHFFFAOYSA-N -1 3 281.319 1.388 40 0 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356996099 /nfs/dbraw/zinc/99/60/99/356996099.db2.gz CMYGTLJUPHSBRM-UHFFFAOYSA-N -1 3 263.293 1.507 40 0 CDABHM CN(CC(=O)[O-])Cc1ccc(Br)nc1 ZINC000079425261 356996214 /nfs/dbraw/zinc/99/62/14/356996214.db2.gz AGCHWLIKPAHOGQ-UHFFFAOYSA-N -1 3 259.103 1.361 40 0 CDABHM COC(=O)c1n[n-]c(C(=O)OC)c2c3ccccc3nc1-2 ZINC000104269544 358954385 /nfs/dbraw/zinc/95/43/85/358954385.db2.gz CHCJSBBIEUQSML-UHFFFAOYSA-N -1 3 285.259 1.684 40 0 CDABHM COC(=O)c1nnc(C(=O)OC)c2c3ccccc3[n-]c21 ZINC000104269544 358954389 /nfs/dbraw/zinc/95/43/89/358954389.db2.gz CHCJSBBIEUQSML-UHFFFAOYSA-N -1 3 285.259 1.684 40 0 CDABHM C[C@H](CN1CCN(CCC(F)(F)F)CC1)C(=O)[O-] ZINC000575441545 365004981 /nfs/dbraw/zinc/00/49/81/365004981.db2.gz BENXYTLDSKIINT-SECBINFHSA-N -1 3 268.279 1.277 40 0 CDABHM C[C@](N)(C(=O)[O-])c1ccc(I)cc1 ZINC000003677076 370566764 /nfs/dbraw/zinc/56/67/64/370566764.db2.gz RPAUGHVEEVGVKY-SECBINFHSA-N -1 3 291.088 1.550 40 0 CDABHM CSCC[C@@H](NCc1cnc(C)nc1)C(=O)[O-] ZINC000218770366 375857579 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356992023 /nfs/dbraw/zinc/99/20/23/356992023.db2.gz FWVPOXCUEDGPON-JTQLQIEISA-N -1 3 272.345 1.402 40 0 CDABHM Cc1cc(C(=O)[N-]c2ccc3c(c2F)CCNC3=O)on1 ZINC000225465196 359592252 /nfs/dbraw/zinc/59/22/52/359592252.db2.gz UHDLMCFMMKJIIK-UHFFFAOYSA-N -1 3 289.266 1.660 40 0 CDABHM C[C@@H]([N-]S(C)(=O)=O)c1nc(C2CCCCC2)no1 ZINC000225428071 374362184 /nfs/dbraw/zinc/36/21/84/374362184.db2.gz ZWYXLFBKTCJRBD-MRVPVSSYSA-N -1 3 273.358 1.728 40 0 CDABHM COc1ccc(CCNC(=O)c2cc(=O)[n-]cn2)cc1 ZINC000225524000 375141337 /nfs/dbraw/zinc/14/13/37/375141337.db2.gz TUHKTPVASNXGEC-UHFFFAOYSA-N -1 3 273.292 1.163 40 0 CDABHM O=c1[n-]c(=O)c2c([nH]1)O[C@@H](COc1ccccc1)C2 ZINC000257217922 190013932 /nfs/dbraw/zinc/01/39/32/190013932.db2.gz DBCWLLCMTSIIPS-SECBINFHSA-N -1 3 260.249 1.270 40 0 CDABHM C[C@@]1([C@H]2CCC(=O)O2)CC(=O)c2c([O-])cc(CO)cc2O1 ZINC000031164706 375752198 /nfs/dbraw/zinc/75/21/98/375752198.db2.gz UTMLPTPULBHGMZ-DOMZBBRYSA-N -1 3 292.287 1.314 40 0 biogenic,in-vitro CDABHM [O-]c1coc2cc(I)ccc12 ZINC000049588533 296340981 /nfs/dbraw/zinc/34/09/81/296340981.db2.gz YWANOARZTMFITP-UHFFFAOYSA-N -1 3 260.030 1.866 40 0 CDABHM CCO[N-]C(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000071838188 176274746 /nfs/dbraw/zinc/27/47/46/176274746.db2.gz UWPRPVNTEBLQOV-SNVBAGLBSA-N -1 3 266.322 1.557 40 0 CDABHM Cc1nnc([N-]C(=O)c2cc(N3CCCC3)ncn2)s1 ZINC000225536186 279228856 /nfs/dbraw/zinc/22/88/56/279228856.db2.gz RPAUJYMTWXMJPR-UHFFFAOYSA-N -1 3 290.352 1.489 40 0 CDABHM CCN1C(=O)N/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000111454611 528952675 /nfs/dbraw/zinc/95/26/75/528952675.db2.gz ZQCHCZGYBMUXAU-RMKNXTFCSA-N -1 3 266.684 1.958 40 0 CDABHM CN1CCN([C@H](Cc2ccc(Cl)cc2)C(=O)[O-])CC1 ZINC000057590992 282964094 /nfs/dbraw/zinc/96/40/94/282964094.db2.gz GSJFBSWBEPXLNV-CYBMUJFWSA-N -1 3 282.771 1.583 40 0 CDABHM C[C@@H]1C[C@H]1C(=O)NCc1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019495921 356487545 /nfs/dbraw/zinc/48/75/45/356487545.db2.gz YROPEDZHGPUDLT-BXKDBHETSA-N -1 3 284.319 1.104 40 0 CDABHM Cc1c(Cl)cccc1C[C@@H](C(=O)[O-])N1CCN(C)CC1 ZINC000057626265 357362710 /nfs/dbraw/zinc/36/27/10/357362710.db2.gz XVQGWRZTFSTUSZ-AWEZNQCLSA-N -1 3 296.798 1.892 40 0 CDABHM CCOC(=O)c1c[n-]n(-c2cccc(Cl)n2)c1=O ZINC000062720719 357478876 /nfs/dbraw/zinc/47/88/76/357478876.db2.gz GJPPKUUTHRMSRZ-UHFFFAOYSA-N -1 3 267.672 1.803 40 0 CDABHM CC1=C[C@@H](C)[C@H](C(=O)OCCN(C)C)[C@@H](C(=O)[O-])C1 ZINC000101629152 358854688 /nfs/dbraw/zinc/85/46/88/358854688.db2.gz UWKFNPDBBIBDBH-WOPDTQHZSA-N -1 3 269.341 1.394 40 0 CDABHM COC(=O)CSc1n[n-]c(COc2ccccc2F)n1 ZINC000409385530 364071990 /nfs/dbraw/zinc/07/19/90/364071990.db2.gz NBIYWINXDZQGFI-UHFFFAOYSA-N -1 3 297.311 1.788 40 0 CDABHM O=C([O-])CN(C[C@@H]1COc2ccccc2O1)C1CC1 ZINC000037598468 367279767 /nfs/dbraw/zinc/27/97/67/367279767.db2.gz AEEQAIPXQCOMRL-LLVKDONJSA-N -1 3 263.293 1.375 40 0 CDABHM CC(C)(C)OC(=O)N[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079410407 372358844 /nfs/dbraw/zinc/35/88/44/372358844.db2.gz XLJZVODYVORIOT-SECBINFHSA-N -1 3 258.318 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CCN1CCN(CCCOc2ccccc2C(=O)[O-])CC1 ZINC000019798148 358143078 /nfs/dbraw/zinc/14/30/78/358143078.db2.gz AIHUQFJEOZNOFU-UHFFFAOYSA-N -1 3 292.379 1.791 40 0 CDABHM CC(C)c1oc(N2C(=O)c3ccccc3C2=O)nc1[O-] ZINC000227173837 189781420 /nfs/dbraw/zinc/78/14/20/189781420.db2.gz PFOJKHODFMRISK-JTQLQIEISA-N -1 3 272.260 1.220 40 0 CDABHM CCCCCNC(=O)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000226821799 375401306 /nfs/dbraw/zinc/40/13/06/375401306.db2.gz UNBJVTVTHTUKAC-UHFFFAOYSA-N -1 3 289.335 1.629 40 0 CDABHM CCCCCNC(=O)c1c([O-])nc2ccc(C)cn2c1=O ZINC000226821799 375401313 /nfs/dbraw/zinc/40/13/13/375401313.db2.gz UNBJVTVTHTUKAC-UHFFFAOYSA-N -1 3 289.335 1.629 40 0 CDABHM CCn1cc(CNCc2ccccc2C(=O)[O-])cn1 ZINC000256053444 190005186 /nfs/dbraw/zinc/00/51/86/190005186.db2.gz RMMVHIDQIQVCFA-UHFFFAOYSA-N -1 3 259.309 1.891 40 0 CDABHM CC(C)c1ccc([O-])c(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 ZINC000257226076 190015296 /nfs/dbraw/zinc/01/52/96/190015296.db2.gz FJAKFEYQSCNTEF-BPLDGKMQSA-N -1 3 293.363 1.520 40 0 CDABHM O=C([O-])COc1ccc(CNC[C@H]2CCCO2)cc1 ZINC000062716786 391562228 /nfs/dbraw/zinc/56/22/28/391562228.db2.gz WHRCBEJCKVBZSO-CYBMUJFWSA-N -1 3 265.309 1.419 40 0 CDABHM CCOc1cccc(CN[C@@H](CC)CO)c1OCC(=O)[O-] ZINC000062716968 392802735 /nfs/dbraw/zinc/80/27/35/392802735.db2.gz NDHGQJUEDSVLNR-LBPRGKRZSA-N -1 3 297.351 1.409 40 0 CDABHM COC(=O)c1c([O-])[nH]c(-c2ccccc2)c(OC)c1=O ZINC000008652754 170343864 /nfs/dbraw/zinc/34/38/64/170343864.db2.gz YOUUQAYSEBNOBG-UHFFFAOYSA-N -1 3 275.260 1.955 40 0 CDABHM Cc1cc(N2CC(C(=O)[O-])C2)nc([C@H]2CCCN(C)C2)n1 ZINC000072365202 176380762 /nfs/dbraw/zinc/38/07/62/176380762.db2.gz PIVJFARWEDRIKW-NSHDSACASA-N -1 3 290.367 1.115 40 0 CDABHM CCc1nc2c(c(=O)[n-]1)CCN(c1ncc(C)cn1)CC2 ZINC000306125641 276691023 /nfs/dbraw/zinc/69/10/23/276691023.db2.gz CWRRDYTUGVNPIX-UHFFFAOYSA-N -1 3 285.351 1.448 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CN(C[C@@H]1CCC=CO1)CC2 ZINC000019576534 282007465 /nfs/dbraw/zinc/00/74/65/282007465.db2.gz JZRWWLBJRXLPCS-NSHDSACASA-N -1 3 261.325 1.129 40 0 CDABHM Cc1ccc(-n2nc(C(=O)[O-])c3c2CCNC3)cc1 ZINC000169794920 759004310 /nfs/dbraw/zinc/00/43/10/759004310.db2.gz HTQLSPKORPFFOV-UHFFFAOYSA-N -1 3 257.293 1.525 40 0 CDABHM N#CN=c1[n-]c(=O)c2c([nH]1)CCN(Cc1ccccc1)C2 ZINC000072415029 283056012 /nfs/dbraw/zinc/05/60/12/283056012.db2.gz OPHKZUGZECHVEW-UHFFFAOYSA-N -1 3 281.319 1.633 40 0 CDABHM COc1cc(OC)cc(C2(C(=O)[O-])CCN(C)CC2)c1 ZINC000001646436 355943992 /nfs/dbraw/zinc/94/39/92/355943992.db2.gz PQNASHYLWFXGRG-UHFFFAOYSA-N -1 3 279.336 1.752 40 0 CDABHM CS(=O)(=O)[N-]Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000033543975 356804436 /nfs/dbraw/zinc/80/44/36/356804436.db2.gz RYFCRGDMQMJHIA-UHFFFAOYSA-N -1 3 287.728 1.439 40 0 CDABHM Cc1cc(C)nc(N2CCC[C@@H](c3cc(=O)[n-]c(C)n3)C2)n1 ZINC000072364041 357829792 /nfs/dbraw/zinc/82/97/92/357829792.db2.gz DGNHXMQTCSEZJT-CYBMUJFWSA-N -1 3 299.378 1.869 40 0 CDABHM COc1cc(OC)c([C@@H](N)CC(=O)[O-])c(OC)c1 ZINC000036961660 358026672 /nfs/dbraw/zinc/02/66/72/358026672.db2.gz SLGONOCYZIRARZ-QMMMGPOBSA-N -1 3 255.270 1.187 40 0 CDABHM O=C([O-])CN1CC[C@H]2[C@H]1CC(=O)N2c1ccsc1 ZINC000096246047 358725419 /nfs/dbraw/zinc/72/54/19/358725419.db2.gz IBPMUFZYKIKQLS-VHSXEESVSA-N -1 3 266.322 1.012 40 0 CDABHM COC(=O)CN(C)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225978306 359637326 /nfs/dbraw/zinc/63/73/26/359637326.db2.gz VBLAMYREDIUQSY-UHFFFAOYSA-N -1 3 281.699 1.461 40 0 CDABHM O=S(=O)([N-][C@H]1CCC[C@@H](O)C1)c1ccc(Cl)s1 ZINC000075156888 367934371 /nfs/dbraw/zinc/93/43/71/367934371.db2.gz WRKJYHMDXJYSCB-JGVFFNPUSA-N -1 3 295.813 1.983 40 0 CDABHM CCCCCNC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000226822177 375401269 /nfs/dbraw/zinc/40/12/69/375401269.db2.gz DQXOFBBXGVVNFF-UHFFFAOYSA-N -1 3 289.335 1.629 40 0 CDABHM CCCCCNC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000226822177 375401276 /nfs/dbraw/zinc/40/12/76/375401276.db2.gz DQXOFBBXGVVNFF-UHFFFAOYSA-N -1 3 289.335 1.629 40 0 CDABHM CCOCCCNC(=O)c1c[n-]c2ccccc2c1=O ZINC000004861535 170031960 /nfs/dbraw/zinc/03/19/60/170031960.db2.gz HDLLWLJPTKZFLS-UHFFFAOYSA-N -1 3 274.320 1.685 40 0 CDABHM NC(=O)c1c2c(sc1[N-]C(=O)C(F)(F)F)CCC2 ZINC000057316807 279595381 /nfs/dbraw/zinc/59/53/81/279595381.db2.gz ZOEXULRZVLZOEY-UHFFFAOYSA-N -1 3 278.255 1.837 40 0 CDABHM O=C(Nc1ccc(Cl)cc1F)c1cc(=O)[n-]cn1 ZINC000217794219 534829218 /nfs/dbraw/zinc/82/92/18/534829218.db2.gz IQQIYUKMBPCORE-UHFFFAOYSA-N -1 3 267.647 1.815 40 0 CDABHM CCOC(=O)Cc1c(C(=O)OCC)[n-]c(C)c1C(C)=O ZINC000001596860 355941055 /nfs/dbraw/zinc/94/10/55/355941055.db2.gz LDMNAQSIOHRRQL-UHFFFAOYSA-N -1 3 281.308 1.808 40 0 CDABHM O=C(c1ccccc1)[C@@]1([O-])Oc2ccccc2C1=O ZINC000001621490 355941703 /nfs/dbraw/zinc/94/17/03/355941703.db2.gz ZSNAQKHFOTVTFV-OAHLLOKOSA-N -1 3 254.241 1.833 40 0 CDABHM O=S(=O)([N-]C1[C@@H]2CCCC[C@H]12)c1cccc2nonc21 ZINC000012364714 356295788 /nfs/dbraw/zinc/29/57/88/356295788.db2.gz SMXKZLQHRKVGAB-USUYBEQLSA-N -1 3 293.348 1.690 40 0 CDABHM CCOC(=O)c1c[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000100759210 358834879 /nfs/dbraw/zinc/83/48/79/358834879.db2.gz NHSLYOLDCXXCNY-JTQLQIEISA-N -1 3 266.684 1.852 40 0 CDABHM Cc1ccc([O-])c(C(=O)N2CCN3C(=O)CC[C@H]3C2)c1 ZINC000168577023 363962117 /nfs/dbraw/zinc/96/21/17/363962117.db2.gz DEQGGCUUTXCPJO-NSHDSACASA-N -1 3 274.320 1.147 40 0 CDABHM COc1cc(Cl)cc(CN[C@@H](C)C(=O)[O-])c1OC ZINC000062718224 374168479 /nfs/dbraw/zinc/16/84/79/374168479.db2.gz FKMZREZJXCFGCV-ZETCQYMHSA-N -1 3 273.716 1.920 40 0 CDABHM Cc1cccn2c([O-])c(C(=O)NCC(C)C)c(=O)nc12 ZINC000164568358 375917808 /nfs/dbraw/zinc/91/78/08/375917808.db2.gz VHFILWFBLVGEJB-UHFFFAOYSA-N -1 3 275.308 1.094 40 0 CDABHM Cc1cccn2c(=O)c(C(=O)NCC(C)C)c([O-])nc12 ZINC000164568358 375917815 /nfs/dbraw/zinc/91/78/15/375917815.db2.gz VHFILWFBLVGEJB-UHFFFAOYSA-N -1 3 275.308 1.094 40 0 CDABHM CNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937555 170933797 /nfs/dbraw/zinc/93/37/97/170933797.db2.gz OIUUYEMMGUYKIA-UHFFFAOYSA-N -1 3 277.711 1.379 40 0 CDABHM COc1cc([N-]C(=O)c2cc(C3CC3)on2)ncn1 ZINC000077199010 177232375 /nfs/dbraw/zinc/23/23/75/177232375.db2.gz IPZUBXDHKIDKHV-UHFFFAOYSA-N 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/nfs/dbraw/zinc/04/94/70/170049470.db2.gz LMJZSGZBIUVQOR-UHFFFAOYSA-N -1 3 299.377 1.793 40 0 CDABHM COC(=O)CSc1n[n-]c(-c2ccccn2)n1 ZINC000005016670 170056015 /nfs/dbraw/zinc/05/60/15/170056015.db2.gz WWXSDLXETCIVPR-UHFFFAOYSA-N -1 3 250.283 1.132 40 0 CDABHM O=C(NC(=S)Nc1ncccc1[O-])c1cccs1 ZINC000021596288 171317080 /nfs/dbraw/zinc/31/70/80/171317080.db2.gz AADDCLWUPXSVAW-UHFFFAOYSA-N -1 3 279.346 1.976 40 0 CDABHM CCCCOC(=S)[N-]C[C@H]1CCS(=O)(=O)C1 ZINC000040167418 174199134 /nfs/dbraw/zinc/19/91/34/174199134.db2.gz JTTWVVURRZTTOB-SECBINFHSA-N -1 3 265.400 1.112 40 0 CDABHM CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079410739 278377387 /nfs/dbraw/zinc/37/73/87/278377387.db2.gz QZNBZCUDEMDTEA-LLVKDONJSA-N -1 3 284.356 1.545 40 0 CDABHM Cc1nc(C)c(CC(=O)Nc2cc(F)ccc2F)c(=O)[n-]1 ZINC000019937549 356519119 /nfs/dbraw/zinc/51/91/19/356519119.db2.gz HSHBXOMHHHALEY-UHFFFAOYSA-N -1 3 293.273 1.846 40 0 CDABHM C[C@@H](NC(=O)c1ccoc1)C(=O)Nc1ccccc1[O-] ZINC000048345565 356796466 /nfs/dbraw/zinc/79/64/66/356796466.db2.gz UDJJQWNHPQMUQG-SECBINFHSA-N -1 3 274.276 1.742 40 0 CDABHM CC(C)[C@H](C(=O)NCc1n[n-]c(=S)n1C)N1CCCC1 ZINC000067050211 375252435 /nfs/dbraw/zinc/25/24/35/375252435.db2.gz SFKULIDMPUBZIO-LLVKDONJSA-N -1 3 297.428 1.214 40 0 CDABHM CCN1CCO[C@H](c2cncc([N-]c3ncccn3)n2)C1 ZINC000257255085 190021012 /nfs/dbraw/zinc/02/10/12/190021012.db2.gz KGBBIQAEWAKAJP-LBPRGKRZSA-N -1 3 286.339 1.403 40 0 CDABHM O=C([O-])CN1CCOC[C@@H](Cc2ccccc2F)C1 ZINC000257295613 190028130 /nfs/dbraw/zinc/02/81/30/190028130.db2.gz QZDQPWKMEBBOMO-NSHDSACASA-N -1 3 267.300 1.401 40 0 CDABHM CSCC[C@H](NCc1cnc(C)nc1)C(=O)[O-] ZINC000218770419 375857649 /nfs/dbraw/zinc/85/76/49/375857649.db2.gz DUMMFAZMWWWKRG-JTQLQIEISA-N -1 3 255.343 1.081 40 0 CDABHM COc1cc(Cl)cc(CNCCC(=O)[O-])c1OC ZINC000062718221 391576417 /nfs/dbraw/zinc/57/64/17/391576417.db2.gz PADDNUZWWGFLKX-UHFFFAOYSA-N -1 3 273.716 1.922 40 0 CDABHM CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C(=O)OCC)N1 ZINC000005027602 170057793 /nfs/dbraw/zinc/05/77/93/170057793.db2.gz SIJPZEXUZRQNGF-SNVBAGLBSA-N -1 3 296.245 1.189 40 0 CDABHM Cn1cnc(N)c1S(=O)(=O)[N-]c1ccccc1Cl ZINC000006133774 170178878 /nfs/dbraw/zinc/17/88/78/170178878.db2.gz AUELSPVCTVBGNR-UHFFFAOYSA-N -1 3 286.744 1.457 40 0 CDABHM CC(=O)N1CCC[C@H]1c1cncc([N-]c2ncccn2)n1 ZINC000072376230 176385043 /nfs/dbraw/zinc/38/50/43/176385043.db2.gz BFHZFPQHTOZEAQ-LBPRGKRZSA-N -1 3 284.323 1.694 40 0 CDABHM COc1cc(NC(=O)[C@@H](N)CC(=O)[O-])cc2ccccc21 ZINC000002572082 333050601 /nfs/dbraw/zinc/05/06/01/333050601.db2.gz PKJZGRPKEXFGGS-LBPRGKRZSA-N -1 3 288.303 1.589 40 0 CDABHM Cc1occc1C(=O)NCC(=O)Nc1ncccc1[O-] ZINC000048268708 356683430 /nfs/dbraw/zinc/68/34/30/356683430.db2.gz DEZFACNXFJFVPK-UHFFFAOYSA-N -1 3 275.264 1.057 40 0 CDABHM CN1CCN(CCCOc2ccc(C(=O)[O-])cc2)CC1 ZINC000019798117 358143086 /nfs/dbraw/zinc/14/30/86/358143086.db2.gz RZANIGBOIBLQJO-UHFFFAOYSA-N -1 3 278.352 1.401 40 0 CDABHM CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079410548 284193410 /nfs/dbraw/zinc/19/34/10/284193410.db2.gz XCBBALHAYUXVCC-SNVBAGLBSA-N -1 3 272.345 1.402 40 0 CDABHM CCC(CC)N1CC[C@@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257310008 190032331 /nfs/dbraw/zinc/03/23/31/190032331.db2.gz UDIHQIRJEINCIT-SNVBAGLBSA-N -1 3 285.413 1.791 40 0 CDABHM CCC(CC)N1CC[C@@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257310008 190032332 /nfs/dbraw/zinc/03/23/32/190032332.db2.gz UDIHQIRJEINCIT-SNVBAGLBSA-N -1 3 285.413 1.791 40 0 CDABHM Cc1nc([C@H]2CCCN(Cc3cnn(C)c3)C2)cc(=O)[n-]1 ZINC000257319263 190033408 /nfs/dbraw/zinc/03/34/08/190033408.db2.gz VROTVYGEGHTMQN-ZDUSSCGKSA-N -1 3 287.367 1.604 40 0 CDABHM COc1ccccc1CN[C@H](CCSC)C(=O)[O-] ZINC000041689709 379450052 /nfs/dbraw/zinc/45/00/52/379450052.db2.gz BYSUOABCOCXBDH-LLVKDONJSA-N -1 3 269.366 1.991 40 0 CDABHM CC(C)(C)OC(=O)N1CCc2[nH]c(=S)[n-]c(=O)c2C1 ZINC000096531479 390541599 /nfs/dbraw/zinc/54/15/99/390541599.db2.gz JSDKFMLLIUGXIX-UHFFFAOYSA-N -1 3 283.353 1.726 40 0 CDABHM COc1cc(CNC2CC2)ccc1OCC(=O)[O-] ZINC000062716907 391565739 /nfs/dbraw/zinc/56/57/39/391565739.db2.gz LMBNTUPMAHVQFE-UHFFFAOYSA-N -1 3 251.282 1.411 40 0 CDABHM CCOC(=O)c1[n-]c(=S)n(C)c1C(=O)OCC ZINC000005424329 170097549 /nfs/dbraw/zinc/09/75/49/170097549.db2.gz MBKGLBSARSWATQ-UHFFFAOYSA-N -1 3 258.299 1.062 40 0 CDABHM O=C(Nc1ncc(CO)c(CO)c1[O-])c1cccs1 ZINC000005589274 170116591 /nfs/dbraw/zinc/11/65/91/170116591.db2.gz IILBQOWAFWDHSS-UHFFFAOYSA-N -1 3 280.305 1.086 40 0 CDABHM N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)[O-])CCCC1 ZINC000006580495 170215299 /nfs/dbraw/zinc/21/52/99/170215299.db2.gz PEBBUBRBAKBNSQ-LBPRGKRZSA-N -1 3 276.336 1.070 40 0 CDABHM NC[C@@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)[O-])C1 ZINC000035622883 303393932 /nfs/dbraw/zinc/39/39/32/303393932.db2.gz XLMNZJVXHODAOE-JQWIXIFHSA-N -1 3 268.744 1.746 40 0 CDABHM O=C(N[O-])Nc1nc(Cl)c(Cl)nc1Cl ZINC000004773034 295702518 /nfs/dbraw/zinc/70/25/18/295702518.db2.gz KMLLSAMUWKZYIA-UHFFFAOYSA-N -1 3 257.464 1.948 40 0 CDABHM Cc1ccc(-n2c([O-])cc(C)c(C(N)=O)c2=O)cc1C ZINC000104812130 186024799 /nfs/dbraw/zinc/02/47/99/186024799.db2.gz XDBNEQZNYNVURY-UHFFFAOYSA-N -1 3 272.304 1.567 40 0 CDABHM Cc1ccc2c(c1)C(=O)C(c1c[n-]c(=O)nn1)C(=O)N2 ZINC000018178287 356469495 /nfs/dbraw/zinc/46/94/95/356469495.db2.gz DRJWMQHFKFQSJE-UHFFFAOYSA-N -1 3 270.248 1.100 40 0 CDABHM C[C@@H](NCc1cnc(-c2ccccc2)nc1)C(=O)[O-] ZINC000218750194 375890204 /nfs/dbraw/zinc/89/02/04/375890204.db2.gz ONRNUFZAUWJCML-SNVBAGLBSA-N -1 3 257.293 1.706 40 0 CDABHM CCCCS(=O)(=O)[N-]c1cc(N)ccc1OC ZINC000020157218 171039536 /nfs/dbraw/zinc/03/95/36/171039536.db2.gz FSWLAJKZJDOYDQ-UHFFFAOYSA-N -1 3 258.343 1.819 40 0 CDABHM O=S(=O)([N-]CC[C@@H](O)C1CC1)c1ccc(Cl)s1 ZINC000077107969 177224825 /nfs/dbraw/zinc/22/48/25/177224825.db2.gz SGTIWRZVTIWIKM-MRVPVSSYSA-N -1 3 295.813 1.841 40 0 CDABHM C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1C ZINC000023748389 275734928 /nfs/dbraw/zinc/73/49/28/275734928.db2.gz JFEJFCYFSFBNSU-OWBHPGMISA-N -1 3 263.322 1.089 40 0 CDABHM CC(C)N(C(=O)OC(C)(C)C)[C@@H]1CCN(CC(=O)[O-])C1 ZINC000079410640 279299550 /nfs/dbraw/zinc/29/95/50/279299550.db2.gz XUFXBHWAIGWPLC-LLVKDONJSA-N -1 3 286.372 1.791 40 0 CDABHM O=C(c1ccccc1)[C@]1([O-])Oc2ccccc2C1=O ZINC000004958257 326813541 /nfs/dbraw/zinc/81/35/41/326813541.db2.gz ZSNAQKHFOTVTFV-HNNXBMFYSA-N -1 3 254.241 1.833 40 0 CDABHM CO[C@H]1Cn2cccc2CN(C(=O)c2cccc([O-])c2)C1 ZINC000575406817 342451921 /nfs/dbraw/zinc/45/19/21/342451921.db2.gz UUCGYDQIJNRXEF-HNNXBMFYSA-N -1 3 286.331 1.865 40 0 CDABHM O=C([O-])[C@H](NCCO)c1ccc(Br)cc1 ZINC000070453688 361972079 /nfs/dbraw/zinc/97/20/79/361972079.db2.gz CKQOROJVNXDCJP-SECBINFHSA-N -1 3 274.114 1.157 40 0 CDABHM COc1ccc(-n2c(=O)cc(Cl)[n-]c2=O)cc1 ZINC000072206734 342272586 /nfs/dbraw/zinc/27/25/86/342272586.db2.gz BFODGJRAXBOIFX-UHFFFAOYSA-N -1 3 252.657 1.188 40 0 CDABHM CCOC(=O)C1=C(N)Nc2ccccc2[N-]C1=S ZINC000005736777 356060746 /nfs/dbraw/zinc/06/07/46/356060746.db2.gz LHGDPLUPTXUAQJ-UHFFFAOYSA-N -1 3 263.322 1.585 40 0 CDABHM Cc1nn2c(nnc2-c2cccc(Cl)c2)[n-]c1=O ZINC000013495532 356347503 /nfs/dbraw/zinc/34/75/03/356347503.db2.gz BBVAZFHTBMZXNT-UHFFFAOYSA-N -1 3 261.672 1.854 40 0 CDABHM Cc1nc(C)c(CC(=O)N2CCC(C)CC2)c(=O)[n-]1 ZINC000019937470 356517644 /nfs/dbraw/zinc/51/76/44/356517644.db2.gz AWMCCMZIFPWXON-UHFFFAOYSA-N -1 3 263.341 1.188 40 0 CDABHM CCCc1cc(=O)c2c([n-]n(-c3ccc(OC)cc3)c2=O)[nH]1 ZINC000017024750 357617205 /nfs/dbraw/zinc/61/72/05/357617205.db2.gz SBPZGXSLDWVDEF-UHFFFAOYSA-N -1 3 299.330 1.968 40 0 CDABHM CCCc1cc(=O)c2c([O-])n(-c3ccc(OC)cc3)nc2[nH]1 ZINC000017024750 357617208 /nfs/dbraw/zinc/61/72/08/357617208.db2.gz SBPZGXSLDWVDEF-UHFFFAOYSA-N -1 3 299.330 1.968 40 0 CDABHM O=c1[n-]cnc2c1ncn2CCCc1ccccc1 ZINC000017014186 363955193 /nfs/dbraw/zinc/95/51/93/363955193.db2.gz HDTOXDZBEOYBGL-UHFFFAOYSA-N -1 3 254.293 1.752 40 0 CDABHM C[C@@]1([C@@H]2CCC(=O)O2)CC(=O)c2c([O-])cc(CO)cc2O1 ZINC000031164699 375752046 /nfs/dbraw/zinc/75/20/46/375752046.db2.gz UTMLPTPULBHGMZ-WFASDCNBSA-N -1 3 292.287 1.314 40 0 biogenic,in-vitro CDABHM COc1cc2c(c([O-])c1Cl)C(=O)O[C@@H](C)[C@@H]2O ZINC000035458684 286251376 /nfs/dbraw/zinc/25/13/76/286251376.db2.gz UPALKCDWIDYZDP-IGJIYHIXSA-N -1 3 258.657 1.647 40 0 biogenic,in-vitro CDABHM C[C@@H]1CC(=O)[N-]C(SCC(=O)Nc2ccccc2)=N1 ZINC000005919779 170155621 /nfs/dbraw/zinc/15/56/21/170155621.db2.gz FZVNZEXFSBEOCW-SECBINFHSA-N -1 3 277.349 1.623 40 0 CDABHM Cn1nnnc1SCc1ccc([O-])c2ncccc12 ZINC000005943367 170159750 /nfs/dbraw/zinc/15/97/50/170159750.db2.gz UMUHFQKORBCLHR-UHFFFAOYSA-N -1 3 273.321 1.756 40 0 CDABHM Cc1nc([N-]c2nncs2)cc([C@@H]2CCN(C)C2)n1 ZINC000072382624 176388487 /nfs/dbraw/zinc/38/84/87/176388487.db2.gz SWADDLTXKFMHGU-SECBINFHSA-N -1 3 276.369 1.799 40 0 CDABHM O=S(=O)([N-]CC[C@H](O)C1CC1)c1ccc(Cl)s1 ZINC000077107968 177224868 /nfs/dbraw/zinc/22/48/68/177224868.db2.gz SGTIWRZVTIWIKM-QMMMGPOBSA-N -1 3 295.813 1.841 40 0 CDABHM NC(=O)C1CCN(C(=S)c2ccc([O-])cc2)CC1 ZINC000000574740 346027357 /nfs/dbraw/zinc/02/73/57/346027357.db2.gz MJVDZCHGELHNMU-UHFFFAOYSA-N -1 3 264.350 1.265 40 0 CDABHM C[C@@H](CN1CCN(CCC(F)(F)F)CC1)C(=O)[O-] ZINC000575441547 365004877 /nfs/dbraw/zinc/00/48/77/365004877.db2.gz BENXYTLDSKIINT-VIFPVBQESA-N -1 3 268.279 1.277 40 0 CDABHM O=S(=O)([N-][C@@H]1C[C@H]1C(F)(F)F)c1ccccn1 ZINC000632711642 377773457 /nfs/dbraw/zinc/77/34/57/377773457.db2.gz QCRHXGRLUWYHLO-RNFRBKRXSA-N -1 3 266.244 1.311 40 0 CDABHM CCOCCCNCc1ccccc1OCC(=O)[O-] ZINC000062716831 391563835 /nfs/dbraw/zinc/56/38/35/391563835.db2.gz DYYVIYUHHKEOMG-UHFFFAOYSA-N -1 3 267.325 1.666 40 0 CDABHM CC[C@@H]1Cc2c([n-]c(=O)n(-c3ccccc3)c2=O)O1 ZINC000004878565 170035485 /nfs/dbraw/zinc/03/54/85/170035485.db2.gz KSGWNVXNGHLLRC-SNVBAGLBSA-N -1 3 258.277 1.239 40 0 CDABHM CCc1nnc2sc(-c3ccc(N)cc3[O-])nn12 ZINC000020136371 171023885 /nfs/dbraw/zinc/02/38/85/171023885.db2.gz TYAYYHXDWBPNQP-UHFFFAOYSA-N -1 3 261.310 1.703 40 0 CDABHM CC(C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020456126 171208131 /nfs/dbraw/zinc/20/81/31/171208131.db2.gz PCNHDHFRNBVTRS-UHFFFAOYSA-N -1 3 290.772 1.850 40 0 CDABHM Cc1nc([C@H]2CCN(C(=O)c3cscn3)C2)cc(=O)[n-]1 ZINC000072369592 176384034 /nfs/dbraw/zinc/38/40/34/176384034.db2.gz UARCCOFMDFVYQE-VIFPVBQESA-N -1 3 290.348 1.165 40 0 CDABHM O=C1[N-]C(=O)[C@](c2ccccc2)(c2cccc(O)c2)N1 ZINC000000119952 355889157 /nfs/dbraw/zinc/88/91/57/355889157.db2.gz FSPRLRPJSPWQNC-HNNXBMFYSA-N -1 3 268.272 1.475 40 0 in-vitro CDABHM Cn1cccc1[C@H](O)C[N-]S(=O)(=O)c1ccccc1F ZINC000075155104 367930403 /nfs/dbraw/zinc/93/04/03/367930403.db2.gz SBXJFPLROQCWTF-GFCCVEGCSA-N -1 3 298.339 1.176 40 0 CDABHM Cc1nc([C@H]2CN(C3CCOCC3)CCO2)cc(=O)[n-]1 ZINC000257241327 190018521 /nfs/dbraw/zinc/01/85/21/190018521.db2.gz HXQQYSHIULSKMN-CYBMUJFWSA-N -1 3 279.340 1.043 40 0 CDABHM CN1CCO[C@](C)(C(=O)[N-]c2cc(C(C)(C)C)no2)C1 ZINC000257249898 190020286 /nfs/dbraw/zinc/02/02/86/190020286.db2.gz JKEOLXJKPFPAOT-AWEZNQCLSA-N -1 3 281.356 1.631 40 0 CDABHM COCCNCc1cc(Cl)ccc1OCC(=O)[O-] ZINC000062717138 391057075 /nfs/dbraw/zinc/05/70/75/391057075.db2.gz QOYODYANBBMLJX-UHFFFAOYSA-N -1 3 273.716 1.539 40 0 CDABHM CCOc1cccc(CNC2CC2)c1OCC(=O)[O-] ZINC000062716978 391566539 /nfs/dbraw/zinc/56/65/39/391566539.db2.gz LSBMTGYJRDELHY-UHFFFAOYSA-N -1 3 265.309 1.801 40 0 CDABHM Cc1nc([C@@H]2CCCN2c2cnccn2)cc(=O)[n-]1 ZINC000072380943 176387213 /nfs/dbraw/zinc/38/72/13/176387213.db2.gz OTBUAIULPZRDQF-NSHDSACASA-N -1 3 257.297 1.210 40 0 CDABHM CC(C)C[C@H](N)C(=O)N[C@H](C(=O)[O-])c1ccc(O)cc1 ZINC000001570244 355939957 /nfs/dbraw/zinc/93/99/57/355939957.db2.gz YQKFQNHJVIDSSM-RYUDHWBXSA-N -1 3 280.324 1.008 40 0 CDABHM Cc1cc(SCC(=O)N2CCCC2)[n-]c(=S)n1 ZINC000016283646 356435597 /nfs/dbraw/zinc/43/55/97/356435597.db2.gz BZDFCYWGIANLLF-UHFFFAOYSA-N -1 3 269.395 1.788 40 0 CDABHM CC[C@H](C)NC(=O)c1c(=O)nc2ccc(C)cn2c1[O-] ZINC000226821850 364089109 /nfs/dbraw/zinc/08/91/09/364089109.db2.gz LJQGCKNMBNEUND-VIFPVBQESA-N -1 3 275.308 1.237 40 0 CDABHM CC[C@H](C)NC(=O)c1c([O-])nc2ccc(C)cn2c1=O ZINC000226821850 364089113 /nfs/dbraw/zinc/08/91/13/364089113.db2.gz LJQGCKNMBNEUND-VIFPVBQESA-N -1 3 275.308 1.237 40 0 CDABHM O=C(NC[C@H]1CCCO1)c1c[n-]c2ccccc2c1=O ZINC000003927294 375814934 /nfs/dbraw/zinc/81/49/34/375814934.db2.gz QRVAABUOQNSSAE-SNVBAGLBSA-N -1 3 272.304 1.437 40 0 CDABHM Cc1cc(=O)[n-]c([C@@]2(C)CCCN2C(=O)c2ccno2)n1 ZINC000257314149 190032136 /nfs/dbraw/zinc/03/21/36/190032136.db2.gz UVNWCYCVSPJNEY-CQSZACIVSA-N -1 3 288.307 1.630 40 0 CDABHM CC[C@H](C)OC(=S)[N-][C@]1(C)CCS(=O)(=O)C1 ZINC000040166687 174198501 /nfs/dbraw/zinc/19/85/01/174198501.db2.gz AXPRYBIGXVIFEJ-WCBMZHEXSA-N -1 3 265.400 1.253 40 0 CDABHM CN1CCC[C@@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000072377381 176385604 /nfs/dbraw/zinc/38/56/04/176385604.db2.gz TUMAEFVOWAIALW-LLVKDONJSA-N -1 3 270.340 1.819 40 0 CDABHM Cc1nc([N-]c2nncs2)cc([C@H]2CCN(C)C2)n1 ZINC000072382625 176388313 /nfs/dbraw/zinc/38/83/13/176388313.db2.gz SWADDLTXKFMHGU-VIFPVBQESA-N -1 3 276.369 1.799 40 0 CDABHM O=S(=O)([N-]CC[C@H](O)c1ccco1)c1cccs1 ZINC000077111522 177225167 /nfs/dbraw/zinc/22/51/67/177225167.db2.gz YVVCPIYNFGLOMD-VIFPVBQESA-N -1 3 287.362 1.743 40 0 CDABHM O=S(=O)([N-]C[C@H](O)C1CCCCC1)c1cccs1 ZINC000077179396 177230965 /nfs/dbraw/zinc/23/09/65/177230965.db2.gz PSNABQUFJMWFNJ-NSHDSACASA-N -1 3 289.422 1.968 40 0 CDABHM C[C@@H]1Cc2ccccc2N1C(=O)c1cc(=O)[n-]cn1 ZINC000225523155 278041364 /nfs/dbraw/zinc/04/13/64/278041364.db2.gz WSZUFLCKGVCBCH-SECBINFHSA-N -1 3 255.277 1.774 40 0 CDABHM CC1=CC(c2c([O-])c3ccccc3n(C)c2=O)=NCCN1 ZINC000005482555 278493660 /nfs/dbraw/zinc/49/36/60/278493660.db2.gz MYSXWOMXHKHPNV-UHFFFAOYSA-N -1 3 283.331 1.540 40 0 CDABHM C[C@H]1CC[C@@H]2[C@@H](C1)c1c(=O)[n-]c(=O)[nH]c1OC2(C)C ZINC000006853291 290622911 /nfs/dbraw/zinc/62/29/11/290622911.db2.gz NGVVVBKROBKCCH-DJLDLDEBSA-N -1 3 264.325 1.754 40 0 CDABHM CCOC(=O)c1[n-]nc2cc(C(=O)OCC)ccc21 ZINC000089195923 358395391 /nfs/dbraw/zinc/39/53/91/358395391.db2.gz AXJGUEAPAXMTIW-UHFFFAOYSA-N -1 3 262.265 1.916 40 0 CDABHM O=C(NCCCO)c1ccc2[n-]c(Cl)nc2c1 ZINC000225976077 359636969 /nfs/dbraw/zinc/63/69/69/359636969.db2.gz GOSTZAUFKGKOJT-UHFFFAOYSA-N -1 3 253.689 1.329 40 0 CDABHM C[C@@H]1CCCC[C@@]1(C)[N-]S(=O)(=O)c1ccn(C)n1 ZINC000335406544 360227974 /nfs/dbraw/zinc/22/79/74/360227974.db2.gz FMJJOCDHYAAAHI-ZYHUDNBSSA-N -1 3 271.386 1.667 40 0 CDABHM N[C@@H](C(=O)[O-])[C@H](O)c1cccc(OCc2ccccc2)c1 ZINC000001561860 364338192 /nfs/dbraw/zinc/33/81/92/364338192.db2.gz ZAZYQRUXHHRKKK-HUUCEWRRSA-N -1 3 287.315 1.711 40 0 CDABHM Nc1cccc(CSc2nc3nc[nH]c(=O)c3[n-]2)c1 ZINC000008627624 170343160 /nfs/dbraw/zinc/34/31/60/170343160.db2.gz VTLVXKSVKAJAOF-UHFFFAOYSA-N -1 3 273.321 1.933 40 0 CDABHM Nc1cccc(CSc2nc3nc[n-]c(O)c-3n2)c1 ZINC000008627624 170343162 /nfs/dbraw/zinc/34/31/62/170343162.db2.gz VTLVXKSVKAJAOF-UHFFFAOYSA-N -1 3 273.321 1.933 40 0 CDABHM Nc1cccc(CSc2nc3c([n-]2)nc[nH]c3=O)c1 ZINC000008627624 170343163 /nfs/dbraw/zinc/34/31/63/170343163.db2.gz VTLVXKSVKAJAOF-UHFFFAOYSA-N -1 3 273.321 1.933 40 0 CDABHM CCn1ncc(CN2CCC(C(=O)[O-])CC2)c1C ZINC000012397716 170484953 /nfs/dbraw/zinc/48/49/53/170484953.db2.gz YMFKJLWTQHHHRZ-UHFFFAOYSA-N -1 3 251.330 1.508 40 0 CDABHM COc1cc2c(cc1[O-])N=C[C@@H]1CC[C@@H](O)N1C2=O ZINC000004213949 295037640 /nfs/dbraw/zinc/03/76/40/295037640.db2.gz FXMOIYLVKOALHC-JVXZTZIISA-N -1 3 262.265 1.040 40 0 in-vitro CDABHM CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)[O-] ZINC000008300511 560108608 /nfs/dbraw/zinc/10/86/08/560108608.db2.gz VYAZPSUIEKYUNP-RWMBFGLXSA-N -1 3 282.384 1.478 40 0 biogenic,in-vitro CDABHM CO[C@@H]1CSC2(CN(C(=O)c3cccc([O-])c3)C2)C1 ZINC000575402383 342451801 /nfs/dbraw/zinc/45/18/01/342451801.db2.gz BXCJGXPWXDBHHE-LBPRGKRZSA-N -1 3 279.361 1.739 40 0 CDABHM CC1=C[C@@H](C)[C@@H](C(=O)OCCN(C)C)[C@@H](C(=O)[O-])C1 ZINC000005164609 343398283 /nfs/dbraw/zinc/39/82/83/343398283.db2.gz UWKFNPDBBIBDBH-GRYCIOLGSA-N -1 3 269.341 1.394 40 0 CDABHM CN1CCN([C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])CC1 ZINC000057590989 282961201 /nfs/dbraw/zinc/96/12/01/282961201.db2.gz GSJFBSWBEPXLNV-ZDUSSCGKSA-N -1 3 282.771 1.583 40 0 CDABHM CC(C)NC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000571660 355918278 /nfs/dbraw/zinc/91/82/78/355918278.db2.gz SRGVHVQKDYZZCM-UHFFFAOYSA-N -1 3 256.327 1.196 40 0 CDABHM CCOC(=O)c1cc2nc(OCC)[n-]c(OCC)c-2n1 ZINC000001592742 355941257 /nfs/dbraw/zinc/94/12/57/355941257.db2.gz KOYHPOCBEKYMFT-UHFFFAOYSA-N -1 3 279.296 1.932 40 0 CDABHM CCOC(=O)c1cc2[n-]c(OCC)nc(OCC)c-2n1 ZINC000001592742 355941260 /nfs/dbraw/zinc/94/12/60/355941260.db2.gz KOYHPOCBEKYMFT-UHFFFAOYSA-N -1 3 279.296 1.932 40 0 CDABHM CCOC(=O)c1cc2nc(OCC)nc(OCC)c2[n-]1 ZINC000001592742 355941263 /nfs/dbraw/zinc/94/12/63/355941263.db2.gz KOYHPOCBEKYMFT-UHFFFAOYSA-N -1 3 279.296 1.932 40 0 CDABHM CC(C)(C)OC(=O)NC[C@@H]1CCCN1CC(=O)[O-] ZINC000079410392 356992355 /nfs/dbraw/zinc/99/23/55/356992355.db2.gz PSZSZEWAVUEAEW-VIFPVBQESA-N -1 3 258.318 1.060 40 0 CDABHM CNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000044949167 357117079 /nfs/dbraw/zinc/11/70/79/357117079.db2.gz CHESYFAHNWCDRG-UHFFFAOYSA-N -1 3 262.718 1.071 40 0 CDABHM COCCNC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225974800 359637341 /nfs/dbraw/zinc/63/73/41/359637341.db2.gz JRMSYEBXRYAHAS-UHFFFAOYSA-N -1 3 253.689 1.593 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CN(CC3CCC3)CCO2)n1 ZINC000257201928 190010754 /nfs/dbraw/zinc/01/07/54/190010754.db2.gz AJQQOCHHFHFGSU-GFCCVEGCSA-N -1 3 263.341 1.664 40 0 CDABHM Cc1cc(C(=O)[N-]c2onc3c2CSC3)no1 ZINC000038679881 391477486 /nfs/dbraw/zinc/47/74/86/391477486.db2.gz UWSXBZWDLSXZKA-UHFFFAOYSA-N -1 3 251.267 1.970 40 0 CDABHM CCOc1cccc(CNC[C@@H](C)O)c1OCC(=O)[O-] ZINC000062716985 391566464 /nfs/dbraw/zinc/56/64/64/391566464.db2.gz ZEMSEAOGHHOFHP-SNVBAGLBSA-N -1 3 283.324 1.019 40 0 CDABHM CCN1CCN(C(=O)c2c[n-]c3ccccc3c2=O)CC1 ZINC000022233977 171379971 /nfs/dbraw/zinc/37/99/71/171379971.db2.gz CFUYDQZHNSJJPJ-UHFFFAOYSA-N -1 3 285.347 1.306 40 0 CDABHM NC[C@H](c1cccc(Cl)c1)N1CC[C@H](C(=O)[O-])C1 ZINC000035622880 172304394 /nfs/dbraw/zinc/30/43/94/172304394.db2.gz OFYQCQTXNGVHCI-CMPLNLGQSA-N -1 3 268.744 1.746 40 0 CDABHM CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000006049599 574412693 /nfs/dbraw/zinc/41/26/93/574412693.db2.gz RFCVXVPWSPOMFJ-QWHCGFSZSA-N -1 3 278.352 1.172 40 0 endogenous,in-vitro CDABHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002384816 355968571 /nfs/dbraw/zinc/96/85/71/355968571.db2.gz WMDZARSFSMZOQO-DRZSPHRISA-N -1 3 278.352 1.172 40 0 endogenous,in-man CDABHM CC(C)(C)CC(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019082799 356474874 /nfs/dbraw/zinc/47/48/74/356474874.db2.gz USIPRAGKWKGAKD-UHFFFAOYSA-N -1 3 292.383 1.835 40 0 CDABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccccc1F)CC2 ZINC000019286449 356479334 /nfs/dbraw/zinc/47/93/34/356479334.db2.gz UCNWTIZKWXKZCU-UHFFFAOYSA-N -1 3 287.338 1.818 40 0 CDABHM [O-]c1cccnc1NC(=S)NC[C@H]1CCCO1 ZINC000223897544 359468484 /nfs/dbraw/zinc/46/84/84/359468484.db2.gz FGLBFHNZIFVBBN-MRVPVSSYSA-N -1 3 253.327 1.253 40 0 CDABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100768918 364242202 /nfs/dbraw/zinc/24/22/02/364242202.db2.gz CZSNGVQLHXTHBD-AXFHLTTASA-N -1 3 288.413 1.074 40 0 CDABHM O=c1cn[n-]c2ccc(I)cc12 ZINC000148916281 364492246 /nfs/dbraw/zinc/49/22/46/364492246.db2.gz DVMKVCRSEMFWRI-UHFFFAOYSA-N -1 3 272.045 1.940 40 0 CDABHM N[C@H](CC(=O)[O-])c1cc(Br)cs1 ZINC000002387395 367122697 /nfs/dbraw/zinc/12/26/97/367122697.db2.gz NOOFILCZCFLGBV-RXMQYKEDSA-N -1 3 250.117 1.985 40 0 CDABHM NC[C@H](c1ccc(Cl)cc1)N1CC[C@H](C(=O)[O-])C1 ZINC000035622882 295264682 /nfs/dbraw/zinc/26/46/82/295264682.db2.gz XLMNZJVXHODAOE-CMPLNLGQSA-N -1 3 268.744 1.746 40 0 CDABHM CCNCc1cccc(OCC)c1OCC(=O)[O-] ZINC000062716971 391566572 /nfs/dbraw/zinc/56/65/72/391566572.db2.gz WTTVEBXKJJRLKS-UHFFFAOYSA-N -1 3 253.298 1.658 40 0 CDABHM O=C([N-]c1nc(=S)ss1)N1CCNC1=O ZINC000005638882 170122836 /nfs/dbraw/zinc/12/28/36/170122836.db2.gz ABETUKQJCVUJKA-UHFFFAOYSA-N -1 3 262.341 1.491 40 0 CDABHM CC(C)n1c(=O)[n-]c(=O)c2c(-c3ccco3)ccnc21 ZINC000010339021 278121643 /nfs/dbraw/zinc/12/16/43/278121643.db2.gz WXPBLWVCDUYASE-UHFFFAOYSA-N -1 3 271.276 1.926 40 0 CDABHM Cc1nc(=O)c2sc(=N)n(-c3ccccc3)c2[n-]1 ZINC000017123736 279065548 /nfs/dbraw/zinc/06/55/48/279065548.db2.gz GUZFGUSLYSVDPX-UHFFFAOYSA-N -1 3 258.306 1.563 40 0 CDABHM CC[C@@H]1CN(c2nc3nncc-3c(O)[n-]2)C[C@@H](CC)O1 ZINC000333491305 363000473 /nfs/dbraw/zinc/00/04/73/363000473.db2.gz DKDXXYVHFFFWLY-RKDXNWHRSA-N -1 3 277.328 1.452 40 0 CDABHM CN(CCc1noc(CCC(=O)[O-])n1)Cc1ccccc1 ZINC000078401010 358036967 /nfs/dbraw/zinc/03/69/67/358036967.db2.gz AOOVMWSFGWZZKT-UHFFFAOYSA-N -1 3 289.335 1.761 40 0 CDABHM COc1ccc(-c2[n-]ncc2S(C)(=O)=O)cc1 ZINC000095097887 366529379 /nfs/dbraw/zinc/52/93/79/366529379.db2.gz SYWWSZIASDPBNE-UHFFFAOYSA-N -1 3 252.295 1.489 40 0 CDABHM COc1ccc(-c2n[n-]cc2S(C)(=O)=O)cc1 ZINC000095097887 366529383 /nfs/dbraw/zinc/52/93/83/366529383.db2.gz SYWWSZIASDPBNE-UHFFFAOYSA-N -1 3 252.295 1.489 40 0 CDABHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001589441 364343746 /nfs/dbraw/zinc/34/37/46/364343746.db2.gz WMDZARSFSMZOQO-WCFLWFBJSA-N -1 3 278.352 1.172 40 0 endogenous,in-man CDABHM O=C([O-])[C@H]([C@@H]1NCCS1)N1Cc2ccccc2C1 ZINC000019366438 304174060 /nfs/dbraw/zinc/17/40/60/304174060.db2.gz IQPOEGAWSHGEEK-NWDGAFQWSA-N -1 3 264.350 1.118 40 0 in-vitro CDABHM Cc1ncc(CN[C@H](Cc2ccccc2)C(=O)[O-])cn1 ZINC000218759658 375892161 /nfs/dbraw/zinc/89/21/61/375892161.db2.gz QCLUGIHGJOYJCP-CQSZACIVSA-N -1 3 271.320 1.571 40 0 CDABHM CO[C@@H]1C[C@H]2CN(C(=O)c3ccc4n[n-]nc4c3)C[C@H]2C1 ZINC000257331693 190035878 /nfs/dbraw/zinc/03/58/78/190035878.db2.gz XTWDXLZDPGYTNW-GDNZZTSVSA-N -1 3 286.335 1.455 40 0 CDABHM COc1ccc([C@@H]2CN(C)C[C@H]2C(=O)[O-])c(OC)c1 ZINC000242718308 390480218 /nfs/dbraw/zinc/48/02/18/390480218.db2.gz XIUAEWDUYITPRE-NWDGAFQWSA-N -1 3 265.309 1.434 40 0 CDABHM CCOc1cc(CNC(C)(C)CO)ccc1OCC(=O)[O-] ZINC000062717019 392803858 /nfs/dbraw/zinc/80/38/58/392803858.db2.gz FOKAKKKXDQLDJO-UHFFFAOYSA-N -1 3 297.351 1.409 40 0 CDABHM COc1ccc(OC)c([C@@H](CN)N2CC[C@H](C(=O)[O-])C2)c1 ZINC000035622889 286343624 /nfs/dbraw/zinc/34/36/24/286343624.db2.gz MISAPEIPIMQEJA-GXFFZTMASA-N -1 3 294.351 1.110 40 0 CDABHM Cc1cccc(NC(=O)Nc2c(C)[nH]c(=O)[n-]c2=O)c1C ZINC000009607413 170382727 /nfs/dbraw/zinc/38/27/27/170382727.db2.gz ABGVJWBGSAFTAX-UHFFFAOYSA-N -1 3 288.307 1.632 40 0 CDABHM C[C@@H](C1=Cc2ccccc2[S@]1=O)N([O-])C(N)=O ZINC000255984291 574421956 /nfs/dbraw/zinc/42/19/56/574421956.db2.gz KWEAXQJUQDQMNY-BWKAKNAASA-N -1 3 252.295 1.307 40 0 endogenous,world CDABHM O=C(Nc1ccc(Br)cc1F)c1cnn[n-]1 ZINC000082432097 178010912 /nfs/dbraw/zinc/01/09/12/178010912.db2.gz ZLZWGWBVVKLSTB-UHFFFAOYSA-N -1 3 285.076 1.959 40 0 CDABHM O=C(Nc1ccc(Br)cc1F)c1c[n-]nn1 ZINC000082432097 178010915 /nfs/dbraw/zinc/01/09/15/178010915.db2.gz ZLZWGWBVVKLSTB-UHFFFAOYSA-N -1 3 285.076 1.959 40 0 CDABHM O=C(Nc1ccc(Br)cc1F)c1cn[n-]n1 ZINC000082432097 178010917 /nfs/dbraw/zinc/01/09/17/178010917.db2.gz ZLZWGWBVVKLSTB-UHFFFAOYSA-N -1 3 285.076 1.959 40 0 CDABHM COc1ccc(CNC(=O)c2cc(=O)[n-]cn2)c(OC)c1 ZINC000225526223 356107892 /nfs/dbraw/zinc/10/78/92/356107892.db2.gz TXCYWRAQMVXSLL-UHFFFAOYSA-N -1 3 289.291 1.129 40 0 CDABHM CC1(c2cc(=O)[nH][n-]2)CCN(c2cnccn2)CC1 ZINC000072385093 357831874 /nfs/dbraw/zinc/83/18/74/357831874.db2.gz IMYBIIMQJLDCTC-UHFFFAOYSA-N -1 3 259.313 1.463 40 0 CDABHM Cc1nc([C@@H]2CCCN(C(=O)c3cccnc3)C2)cc(=O)[n-]1 ZINC000072363886 176378073 /nfs/dbraw/zinc/37/80/73/176378073.db2.gz RZBHYPVHICBMJA-CYBMUJFWSA-N -1 3 298.346 1.493 40 0 CDABHM Cc1[nH][n-]c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100950049 281703854 /nfs/dbraw/zinc/70/38/54/281703854.db2.gz VLGACGVTISMKFZ-UWVGGRQHSA-N -1 3 297.236 1.543 40 0 CDABHM CCCCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O ZINC000013284727 356342272 /nfs/dbraw/zinc/34/22/72/356342272.db2.gz LYUKGMFANYEFDW-UHFFFAOYSA-N -1 3 254.315 1.222 40 0 CDABHM Cc1cc(=O)[n-]c([C@H]2CCCN2C(=O)[C@H]2CCOC2)n1 ZINC000019118060 356475651 /nfs/dbraw/zinc/47/56/51/356475651.db2.gz LRTRPLHIOONJGV-WDEREUQCSA-N -1 3 277.324 1.191 40 0 CDABHM CCC[C@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937496 356518563 /nfs/dbraw/zinc/51/85/63/356518563.db2.gz SJLBVSOYTRMTGI-QMMMGPOBSA-N -1 3 251.330 1.234 40 0 CDABHM CCn1nc(C)cc1[C@@H]1CCCN1CCC(=O)[O-] ZINC000012398695 356681267 /nfs/dbraw/zinc/68/12/67/356681267.db2.gz FAWKXQZOOMUBEO-NSHDSACASA-N -1 3 251.330 1.823 40 0 CDABHM C[C@@H]1Cc2c(=O)[n-]cnc2N(C(=O)OC(C)(C)C)C1 ZINC000096510561 357521356 /nfs/dbraw/zinc/52/13/56/357521356.db2.gz RYYYZZMCRZBXFG-MRVPVSSYSA-N -1 3 265.313 1.704 40 0 CDABHM O=C([O-])[C@@H](Cc1ccc(F)cc1)N1CCOCC1 ZINC000041323078 304094210 /nfs/dbraw/zinc/09/42/10/304094210.db2.gz URTHGEKNLKDWLK-GFCCVEGCSA-N -1 3 253.273 1.154 40 0 CDABHM COc1ccc(NC(=O)c2cc(=O)[n-]cn2)cc1OC ZINC000225523323 375141761 /nfs/dbraw/zinc/14/17/61/375141761.db2.gz NLNULSDWZVFMJY-UHFFFAOYSA-N -1 3 275.264 1.452 40 0 CDABHM COc1ccc([C@@H]2CN(C)C[C@@H]2C(=O)[O-])c(OC)c1 ZINC000217667576 375698907 /nfs/dbraw/zinc/69/89/07/375698907.db2.gz XIUAEWDUYITPRE-RYUDHWBXSA-N -1 3 265.309 1.434 40 0 CDABHM CC(=O)N1CC[C@H](c2ccnc([N-]c3cnccn3)n2)C1 ZINC000257302938 190030309 /nfs/dbraw/zinc/03/03/09/190030309.db2.gz SFBCUCSYEFFAGV-NSHDSACASA-N -1 3 284.323 1.346 40 0 CDABHM C[C@@H]1CCCC[C@H]1OCC(=O)NCc1ncccc1[O-] ZINC000331018814 376391551 /nfs/dbraw/zinc/39/15/51/376391551.db2.gz NAQDAFRDMGRZOX-BXUZGUMPSA-N -1 3 278.352 1.999 40 0 CDABHM CN(C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000005677763 170127707 /nfs/dbraw/zinc/12/77/07/170127707.db2.gz PIEHYAWGTLDKBX-UHFFFAOYSA-N -1 3 269.153 1.748 40 0 CDABHM Cc1cc(S[C@@H]2CCS(=O)(=O)C2)[n-]c(=S)n1 ZINC000006796788 170244857 /nfs/dbraw/zinc/24/48/57/170244857.db2.gz HWGWEMLUBZVIIM-SSDOTTSWSA-N -1 3 276.408 1.353 40 0 CDABHM O=C([N-]c1nnc(Cc2ccccc2)o1)c1cnccn1 ZINC000038551454 174147001 /nfs/dbraw/zinc/14/70/01/174147001.db2.gz ZKBLVLOKYORMNO-UHFFFAOYSA-N -1 3 281.275 1.703 40 0 CDABHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000040490713 574414811 /nfs/dbraw/zinc/41/48/11/574414811.db2.gz WMDZARSFSMZOQO-RTXFEEFZSA-N -1 3 278.352 1.172 40 0 endogenous,in-vitro CDABHM O=c1cc(Cl)[n-]c(=O)n1CCc1ccccc1 ZINC000072206733 344934417 /nfs/dbraw/zinc/93/44/17/344934417.db2.gz JHKUMVVCOVJYMW-UHFFFAOYSA-N -1 3 250.685 1.433 40 0 CDABHM CN(C(=O)OC(C)(C)C)[C@H]1CCN(CC(=O)[O-])C1 ZINC000079410439 356992500 /nfs/dbraw/zinc/99/25/00/356992500.db2.gz CGQCWYXDJQVNCS-VIFPVBQESA-N -1 3 258.318 1.012 40 0 CDABHM CC[C@@H](C)NC(=O)c1c(=O)nc2cc(C)ccn2c1[O-] ZINC000164574169 375920810 /nfs/dbraw/zinc/92/08/10/375920810.db2.gz RGGXFFIXNMGDFD-SECBINFHSA-N -1 3 275.308 1.237 40 0 CDABHM CC[C@@H](C)NC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000164574169 375920817 /nfs/dbraw/zinc/92/08/17/375920817.db2.gz RGGXFFIXNMGDFD-SECBINFHSA-N -1 3 275.308 1.237 40 0 CDABHM Cc1cc(N2CCN(C(C)C)CC2)ncc1C(=O)[O-] ZINC000072223700 390624168 /nfs/dbraw/zinc/62/41/68/390624168.db2.gz SEAZQEFNHFRPLG-UHFFFAOYSA-N -1 3 263.341 1.619 40 0 CDABHM O=C([O-])COc1cccc(CNC[C@@H]2CCCO2)c1 ZINC000062717059 392803851 /nfs/dbraw/zinc/80/38/51/392803851.db2.gz YRMBYVDDXZXMLX-ZDUSSCGKSA-N -1 3 265.309 1.419 40 0 CDABHM Cc1nc(C2CCN(C(=O)c3cccnc3)CC2)cc(=O)[n-]1 ZINC000072363888 176378484 /nfs/dbraw/zinc/37/84/84/176378484.db2.gz SLJIZAALQCAYHX-UHFFFAOYSA-N -1 3 298.346 1.493 40 0 CDABHM