smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])COC[C@@H]1CCCCN1C(=O)OCc1ccccc1 ZINC000079390214 185168180 /nfs/dbraw/zinc/16/81/80/185168180.db2.gz PEAVRRYGNRODNG-AWEZNQCLSA-N -1 0 307.346 2.279 40 0 DEABRM O=C([O-])C1=CCCN(C(=O)c2ccccc2Br)C1 ZINC000072226975 191077608 /nfs/dbraw/zinc/07/76/08/191077608.db2.gz JMQYKVZKJTYQAW-UHFFFAOYSA-N -1 0 310.147 2.306 40 0 DEABRM O=C([O-])[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)COc1ccccc1 ZINC000072265561 191089588 /nfs/dbraw/zinc/08/95/88/191089588.db2.gz IZUPNTFSLGOKMC-NWANDNLSSA-N -1 0 303.358 2.310 40 0 DEABRM COc1ccc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1O ZINC000007603505 354003979 /nfs/dbraw/zinc/00/39/79/354003979.db2.gz YZHGYGGLHZPACX-WDZFZDKYSA-N -1 0 308.315 2.310 40 0 DEABRM COC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c1 ZINC000004197450 181084840 /nfs/dbraw/zinc/08/48/40/181084840.db2.gz QAHYPGXGLUCIJJ-OAACRXHESA-N -1 0 317.341 2.159 40 0 DEABRM Cc1ccc(S(=O)(=O)N2CCC[C@H]2CCC(=O)[O-])s1 ZINC000389297837 540131637 /nfs/dbraw/zinc/13/16/37/540131637.db2.gz PCBGTEYVYKFKSX-JTQLQIEISA-N -1 0 303.405 2.074 40 0 DEABRM COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1 ZINC000005021120 181191452 /nfs/dbraw/zinc/19/14/52/181191452.db2.gz DQJACJUOFZRVTM-QPNXVFALSA-N -1 0 317.341 2.165 40 0 DEABRM C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)[O-])C(F)(F)F ZINC000114239285 355761275 /nfs/dbraw/zinc/76/12/75/355761275.db2.gz KAFINIUNMPCGFL-ZCFIWIBFSA-N -1 0 312.265 2.118 40 0 DEABRM Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2cccs2)cc1 ZINC000005929570 181297211 /nfs/dbraw/zinc/29/72/11/181297211.db2.gz PUXLUZUFZJGAGS-UHFFFAOYSA-N -1 0 310.400 2.245 40 0 DEABRM CCCCn1c(C)ccc(-c2noc(CCC(=O)[O-])n2)c1=O ZINC000089263166 192753052 /nfs/dbraw/zinc/75/30/52/192753052.db2.gz FZBIQQQFQSOOAP-UHFFFAOYSA-N -1 0 305.334 2.024 40 0 DEABRM O=C([O-])[C@@H](Cc1cccc(Cl)c1Cl)N1CCOCC1 ZINC000057632485 304094631 /nfs/dbraw/zinc/09/46/31/304094631.db2.gz CTQCNXXTBVRNFY-LLVKDONJSA-N -1 0 304.173 2.321 40 0 DEABRM COc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)[O-])c2)cc1 ZINC000225145956 201689001 /nfs/dbraw/zinc/68/90/01/201689001.db2.gz PZLHEWGJDOHVQV-UHFFFAOYSA-N -1 0 321.354 2.219 40 0 DEABRM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)COc1ccccc1 ZINC000245204900 304143721 /nfs/dbraw/zinc/14/37/21/304143721.db2.gz IZUPNTFSLGOKMC-CFVMTHIKSA-N -1 0 303.358 2.310 40 0 DEABRM O=C([O-])c1ccccc1-c1cnc(CNc2ccncn2)nc1 ZINC000257278970 203007669 /nfs/dbraw/zinc/00/76/69/203007669.db2.gz OELADIHDCLWPBX-UHFFFAOYSA-N -1 0 307.313 2.244 40 0 DEABRM CC(=O)Nc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000040710605 183121615 /nfs/dbraw/zinc/12/16/15/183121615.db2.gz ZVPYVOLFCSHVSR-CYBMUJFWSA-N -1 0 322.361 2.165 40 0 DEABRM O=C([O-])[C@@H]1CS[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000062712141 184248962 /nfs/dbraw/zinc/24/89/62/184248962.db2.gz QGKFMAHNKFCGEZ-UWVGGRQHSA-N -1 0 320.197 2.221 40 0 DEABRM O=C([O-])[C@@H]1[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218040223 257131202 /nfs/dbraw/zinc/13/12/02/257131202.db2.gz RNTIHOVXFWISGI-ZNMIVQPWSA-N -1 0 302.351 2.327 40 0 DEABRM O=C([O-])c1c(O)cnc2cccc(I)c21 ZINC000685936935 542767721 /nfs/dbraw/zinc/76/77/21/542767721.db2.gz GDPLDVFAZIUFHZ-UHFFFAOYSA-N -1 0 315.066 2.243 40 0 DEABRM O=C([O-])[C@@H]1Cc2[nH]cnc2[C@@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000005818892 401730697 /nfs/dbraw/zinc/73/06/97/401730697.db2.gz HQUDGNCRBVPFLW-WDEREUQCSA-N -1 0 312.156 2.405 40 0 DEABRM COc1ccc(NC(=O)COc2ccccc2C(=O)[O-])cc1 ZINC000000035322 401687424 /nfs/dbraw/zinc/68/74/24/401687424.db2.gz VORQTLZYXVNHSD-UHFFFAOYSA-N -1 0 301.298 2.411 40 0 DEABRM CCCCn1nc(-c2ccc(OC)cc2)cc(C(=O)[O-])c1=O ZINC000098117097 402138046 /nfs/dbraw/zinc/13/80/46/402138046.db2.gz JMKXLXUHIXSFAR-UHFFFAOYSA-N -1 0 302.330 2.417 40 0 DEABRM CSc1nc2n(n1)[C@H](c1ccccc1F)CC(C(=O)[O-])=N2 ZINC000102334256 402165330 /nfs/dbraw/zinc/16/53/30/402165330.db2.gz YZKDJGSGDXFESW-JTQLQIEISA-N -1 0 306.322 2.123 40 0 DEABRM CCC(CC)(CNC(=O)c1nn(C)c2ccccc21)C(=O)[O-] ZINC000318192790 404043189 /nfs/dbraw/zinc/04/31/89/404043189.db2.gz STSVMXVUSIISRR-UHFFFAOYSA-N -1 0 303.362 2.194 40 0 DEABRM CCn1c(C)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1C ZINC000409148753 227251690 /nfs/dbraw/zinc/25/16/90/227251690.db2.gz RGEURQRKYYYASN-IZZDOVSWSA-N -1 0 308.359 2.246 40 0 DEABRM CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccncc1)C(=O)[O-] ZINC000004222929 278392741 /nfs/dbraw/zinc/39/27/41/278392741.db2.gz ZJIFSVVQZMXKEI-MRXNPFEDSA-N -1 0 306.362 2.478 40 0 DEABRM COc1ccc2c(c1)[C@H]([N-]C(=O)C(F)(F)F)C(F)(F)C2=O ZINC000199570536 295273362 /nfs/dbraw/zinc/27/33/62/295273362.db2.gz SHHHPRJEBOOVJU-QMMMGPOBSA-N -1 0 309.190 2.246 40 0 DEABRM C[C@@]12CC[C@@H](C[C@@H]1C(=O)[O-])[C@@]1(C2)NC(=O)c2ccccc2O1 ZINC000072338776 297939555 /nfs/dbraw/zinc/93/95/55/297939555.db2.gz DUSVPCWFYUCMPD-LNNXVMOYSA-N -1 0 301.342 2.416 40 0 DEABRM Cc1cc(CCC(=O)[O-])cc([C@H]2CCCN2Cc2ncc[nH]2)n1 ZINC000072367040 301269307 /nfs/dbraw/zinc/26/93/07/301269307.db2.gz YCDYJLPQENRCBX-OAHLLOKOSA-N -1 0 314.389 2.467 40 0 DEABRM C[C@H]1CN(c2cccc(F)c2)CCN1c1ccc(C(=O)[O-])nn1 ZINC000567978914 325892577 /nfs/dbraw/zinc/89/25/77/325892577.db2.gz WXEKYTHBUGAHPZ-NSHDSACASA-N -1 0 316.336 2.029 40 0 DEABRM O=C([O-])C1=Nc2nc(-c3ccccc3)nn2[C@@H](c2ccncc2)C1 ZINC000102335867 304036047 /nfs/dbraw/zinc/03/60/47/304036047.db2.gz ZZQVFYLPYDAWOF-CQSZACIVSA-N -1 0 319.324 2.324 40 0 DEABRM CCOc1ccc(OCC)c(NC(=O)CSCC(=O)[O-])c1 ZINC000004167356 181080781 /nfs/dbraw/zinc/08/07/81/181080781.db2.gz WCTKFHQUCXHEKP-UHFFFAOYSA-N -1 0 313.375 2.240 40 0 DEABRM Cc1nnc(SCCC(=O)[O-])n1-c1ccc(N(C)C)cc1 ZINC000004922037 181172889 /nfs/dbraw/zinc/17/28/89/181172889.db2.gz SUOJNCHTMQUYOK-UHFFFAOYSA-N -1 0 306.391 2.209 40 0 DEABRM CN(C)c1ccc(NS(=O)(=O)c2ccccc2C(=O)[O-])cc1 ZINC000005328599 181230244 /nfs/dbraw/zinc/23/02/44/181230244.db2.gz VELIVHKXMBYNFV-UHFFFAOYSA-N -1 0 320.370 2.252 40 0 DEABRM C[C@@H](O)[C@H](NC(=O)N(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000005532626 181254744 /nfs/dbraw/zinc/25/47/44/181254744.db2.gz UPSICZTVXCCVHT-DOMZBBRYSA-N -1 0 314.341 2.368 40 0 DEABRM O=C([O-])[C@H]1[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218449710 356273581 /nfs/dbraw/zinc/27/35/81/356273581.db2.gz BEESZWZTUJDOCM-KKUMJFAQSA-N -1 0 320.341 2.466 40 0 DEABRM O=C([O-])[C@@H]1COC2(CCCCC2)N1C(=O)c1ccccc1F ZINC000006688104 304134082 /nfs/dbraw/zinc/13/40/82/304134082.db2.gz LXPNQWDYNVHJRV-ZDUSSCGKSA-N -1 0 307.321 2.412 40 0 DEABRM COc1ccc(C(=O)[O-])c(OCC(=O)Nc2ccccc2)c1 ZINC000013084101 181827227 /nfs/dbraw/zinc/82/72/27/181827227.db2.gz AYWWVWLGPABQKD-UHFFFAOYSA-N -1 0 301.298 2.411 40 0 DEABRM Cc1ccc(N[C@@H]2SC(=O)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000016740560 182059459 /nfs/dbraw/zinc/05/94/59/182059459.db2.gz QLKUWBFIBXAOGZ-GFCCVEGCSA-N -1 0 308.359 2.212 40 0 DEABRM O=C([O-])c1ccc(CNC(=S)NC(=O)c2cccs2)cc1 ZINC000020152346 182193347 /nfs/dbraw/zinc/19/33/47/182193347.db2.gz HMOXDUMQUJUARH-UHFFFAOYSA-N -1 0 320.395 2.251 40 0 DEABRM COc1ccc2[nH]c(=O)c(-c3noc(CCC(=O)[O-])n3)cc2c1 ZINC000022119552 182309139 /nfs/dbraw/zinc/30/91/39/182309139.db2.gz ZGMFFQAGJIJOQE-UHFFFAOYSA-N -1 0 315.285 2.016 40 0 DEABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000024256341 182378208 /nfs/dbraw/zinc/37/82/08/182378208.db2.gz GMSHIHBRBLVHOX-UHFFFAOYSA-N -1 0 321.354 2.283 40 0 DEABRM Cc1cccc(OCCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])c1 ZINC000059520216 184139358 /nfs/dbraw/zinc/13/93/58/184139358.db2.gz MPPZAGPFYILTEA-CABCVRRESA-N -1 0 305.374 2.381 40 0 DEABRM O=C([O-])[C@H]1CS[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N1 ZINC000062712143 184248774 /nfs/dbraw/zinc/24/87/74/184248774.db2.gz QGKFMAHNKFCGEZ-NXEZZACHSA-N -1 0 320.197 2.221 40 0 DEABRM CCOc1ccc(/C=C/C(=O)NCCCC(=O)[O-])cc1OC ZINC000062714558 184250000 /nfs/dbraw/zinc/25/00/00/184250000.db2.gz HOPQAFNOLWKPCU-VQHVLOKHSA-N -1 0 307.346 2.088 40 0 DEABRM CN(CCn1cccn1)[C@@H](C(=O)[O-])c1c(F)cccc1Cl ZINC000565106348 292134679 /nfs/dbraw/zinc/13/46/79/292134679.db2.gz XTLMSAKKTJSPQO-CYBMUJFWSA-N -1 0 311.744 2.433 40 0 DEABRM CCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000013154252 401797297 /nfs/dbraw/zinc/79/72/97/401797297.db2.gz ZBZCASVMQIQUTN-CRWXNKLISA-N -1 0 303.358 2.374 40 0 DEABRM COc1ccc(S(=O)(=O)[N-]c2ncccc2C)cc1OC ZINC000013947624 401805298 /nfs/dbraw/zinc/80/52/98/401805298.db2.gz ZVSZDAPMBMWBMM-UHFFFAOYSA-N -1 0 308.359 2.208 40 0 DEABRM Cc1[nH]c2[n-]n(-c3nc4ccccc4s3)c(=O)c2c(=O)c1C ZINC000010152731 401768678 /nfs/dbraw/zinc/76/86/78/401768678.db2.gz OPSKBLQAUOMAKO-UHFFFAOYSA-N -1 0 312.354 2.234 40 0 DEABRM Cc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3ccco3)cc2n1 ZINC000012337010 401783783 /nfs/dbraw/zinc/78/37/83/401783783.db2.gz ZZFBZYXXQZTADV-GFCCVEGCSA-N -1 0 312.329 2.314 40 0 DEABRM Nc1nc(C2CCCCC2)c(I)c(=O)[n-]1 ZINC000016939696 401820304 /nfs/dbraw/zinc/82/03/04/401820304.db2.gz LQMGNTWWTLSWPF-UHFFFAOYSA-N -1 0 319.146 2.004 40 0 DEABRM CCOC(=O)c1cc(-c2ccccc2)n2nc(C(=O)[O-])cc2n1 ZINC000026897645 401842663 /nfs/dbraw/zinc/84/26/63/401842663.db2.gz PMCLSRYZJDOFGO-UHFFFAOYSA-N -1 0 311.297 2.271 40 0 DEABRM Cc1nc2cc([C@H]3CCCN(C(=O)C(C)C)C3)[n-]n2c(=O)c1C ZINC000100137609 402139752 /nfs/dbraw/zinc/13/97/52/402139752.db2.gz KJAQZZWTHRZUSL-ZDUSSCGKSA-N -1 0 316.405 2.414 40 0 DEABRM CCCNc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1C(=O)[O-] ZINC000217556281 402292898 /nfs/dbraw/zinc/29/28/98/402292898.db2.gz LDJYHYZAJYNBQD-JTQLQIEISA-N -1 0 314.407 2.284 40 0 DEABRM CCCNc1ccc(S(=O)(=O)N[C@H](C)CC)cc1C(=O)[O-] ZINC000217556367 402293201 /nfs/dbraw/zinc/29/32/01/402293201.db2.gz LDJYHYZAJYNBQD-SNVBAGLBSA-N -1 0 314.407 2.284 40 0 DEABRM O=S(=O)([N-]c1cnc(N2CCCC2)nc1)c1cccc(F)c1 ZINC000224272968 402314255 /nfs/dbraw/zinc/31/42/55/402314255.db2.gz GEVRCWPRLWWHGR-UHFFFAOYSA-N -1 0 322.365 2.017 40 0 DEABRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cs2)cc1 ZINC000057710645 418482605 /nfs/dbraw/zinc/48/26/05/418482605.db2.gz 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Cc1cc(C(=O)[O-])cnc1N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072222606 257124333 /nfs/dbraw/zinc/12/43/33/257124333.db2.gz NNPDCYANTQGDIV-UHFFFAOYSA-N -1 0 321.377 2.145 40 0 DEABRM CCOC(=O)C1=NN(c2cc(Cl)ccc2C)[C@@H](C(=O)[O-])C1 ZINC000071979268 401700441 /nfs/dbraw/zinc/70/04/41/401700441.db2.gz BNJQEKXYRGOXNH-GFCCVEGCSA-N -1 0 310.737 2.231 40 0 DEABRM COC(=O)c1sccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000013321330 401798706 /nfs/dbraw/zinc/79/87/06/401798706.db2.gz GPPOSTGGXNZMDD-IFFSRLJSSA-N -1 0 323.370 2.220 40 0 DEABRM COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)[O-])c(CO)c1 ZINC000013375623 401799277 /nfs/dbraw/zinc/79/92/77/401799277.db2.gz ULPVIBVOKQAXJB-UHFFFAOYSA-N -1 0 320.297 2.398 40 0 biogenic,in-vitro DEABRM O=C([O-])[C@@H](Cc1cccc(O)c1)NC(=O)OCc1ccccc1 ZINC000034362476 401893239 /nfs/dbraw/zinc/89/32/39/401893239.db2.gz ZXWXVBROZXNXBC-OAHLLOKOSA-N -1 0 315.325 2.314 40 0 DEABRM O=C([O-])Cc1sc(N2CCOCC2)nc1-c1ccc(F)cc1 ZINC000095097136 402025824 /nfs/dbraw/zinc/02/58/24/402025824.db2.gz HANMXNAOOAAMHG-UHFFFAOYSA-N -1 0 322.361 2.413 40 0 DEABRM Cc1cc(=O)n2[n-]c([C@@H]3CCCN(C(=O)C(C)C)C3)cc2n1 ZINC000100137840 402139756 /nfs/dbraw/zinc/13/97/56/402139756.db2.gz SAXXHMVKFJECQF-GFCCVEGCSA-N -1 0 302.378 2.105 40 0 DEABRM C[C@H](Nc1ccc(S(N)(=O)=O)cc1C(=O)[O-])c1ccccc1 ZINC000217535449 402292853 /nfs/dbraw/zinc/29/28/53/402292853.db2.gz FEXBBMLGSIWSBQ-JTQLQIEISA-N -1 0 320.370 2.205 40 0 DEABRM CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC1CCCCC1 ZINC000217705485 402293559 /nfs/dbraw/zinc/29/35/59/402293559.db2.gz WJHKGNDKVKRPJZ-UHFFFAOYSA-N -1 0 312.391 2.038 40 0 DEABRM Cc1nccc(NCc2cn(-c3ccccc3C(=O)[O-])cn2)n1 ZINC000257264319 402710892 /nfs/dbraw/zinc/71/08/92/402710892.db2.gz LTWQJCDZRIADJG-UHFFFAOYSA-N -1 0 309.329 2.281 40 0 DEABRM C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000388185160 424914975 /nfs/dbraw/zinc/91/49/75/424914975.db2.gz MEWZCVUUEAVVKA-UUIJZJDISA-N -1 0 305.374 2.103 40 0 DEABRM COc1cccc2c(=O)[nH]nc(Cc3cccc(C(=O)[O-])c3)c12 ZINC000098181687 295332091 /nfs/dbraw/zinc/33/20/91/295332091.db2.gz CDASQGSFMNQFLL-UHFFFAOYSA-N -1 0 310.309 2.221 40 0 DEABRM Cc1cc(C)c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)c(C)c1 ZINC000225676295 301189721 /nfs/dbraw/zinc/18/97/21/301189721.db2.gz DQZFMEXFYVAOGQ-DGAVXFQQSA-N -1 0 301.342 2.205 40 0 DEABRM CCc1cc(C(N)=O)c([N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000027916641 1078180441 /nfs/dbraw/zinc/18/04/41/1078180441.db2.gz TVILMFMLOJJNDG-UHFFFAOYSA-N -1 0 324.427 2.351 40 0 DEABRM O=C([O-])COC1CCC(NC(=O)OCc2ccccc2)CC1 ZINC000079390226 185167911 /nfs/dbraw/zinc/16/79/11/185167911.db2.gz WEHUZERBBLYWQB-UHFFFAOYSA-N -1 0 307.346 2.325 40 0 DEABRM CC(=O)N1CCC[C@@H](c2cc([N-]c3nncs3)nc(C)n2)C1 ZINC000072360177 191132131 /nfs/dbraw/zinc/13/21/31/191132131.db2.gz DFLFNAOORGTXGQ-LLVKDONJSA-N -1 0 318.406 2.106 40 0 DEABRM O=C([O-])CCc1cncc([C@@H]2CN(c3ccccc3)CCO2)n1 ZINC000072382782 191142978 /nfs/dbraw/zinc/14/29/78/191142978.db2.gz 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CCOc1ccc(NC(=O)c2snc3c2[n-]cnc3=O)cc1 ZINC000013564123 401800942 /nfs/dbraw/zinc/80/09/42/401800942.db2.gz VKDKLYCGNWQUBK-UHFFFAOYSA-N -1 0 316.342 2.443 40 0 DEABRM CCc1ccc([C@H](C)NC(=O)c2nn(C)cc2C(=O)[O-])cc1 ZINC000036615480 401905919 /nfs/dbraw/zinc/90/59/19/401905919.db2.gz YZGGTDRZIQRXQK-JTQLQIEISA-N -1 0 301.346 2.172 40 0 DEABRM COc1cc(Br)c(C[C@H](C#N)C(=O)[O-])cc1OC ZINC000142551476 401990654 /nfs/dbraw/zinc/99/06/54/401990654.db2.gz NHGTWBDIDKLDLJ-MRVPVSSYSA-N -1 0 314.135 2.233 40 0 DEABRM CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(C(=O)[O-])cc2)C1 ZINC000089223666 401939326 /nfs/dbraw/zinc/93/93/26/401939326.db2.gz QJBKEMOLZCNEGH-GFCCVEGCSA-N -1 0 306.362 2.488 40 0 DEABRM COCC(=O)N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096296964 402076618 /nfs/dbraw/zinc/07/66/18/402076618.db2.gz GNRUDHXXNMEJRX-MRVPVSSYSA-N -1 0 322.292 2.003 40 0 biogenic,in-vitro DEABRM CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccccc1F ZINC000068883285 402208037 /nfs/dbraw/zinc/20/80/37/402208037.db2.gz 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278208914 /nfs/dbraw/zinc/20/89/14/278208914.db2.gz LYDHQTQMTPXRTF-BVIHXZOGSA-N -1 0 314.341 2.106 40 0 DEABRM Cn1nc(C2CC2)nc1CN1CCCc2c(C(=O)[O-])cccc21 ZINC000583025099 337226782 /nfs/dbraw/zinc/22/67/82/337226782.db2.gz QEOJAFKXCVOHEQ-UHFFFAOYSA-N -1 0 312.373 2.344 40 0 DEABRM CCn1c2ccccc2c([O-])c(C(=O)Nc2ccncc2)c1=O ZINC000005686894 1077614358 /nfs/dbraw/zinc/61/43/58/1077614358.db2.gz FKBKBGAESKCVKF-UHFFFAOYSA-N -1 0 309.325 2.374 40 0 DEABRM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccn(C)c2)SC1=S ZINC000007262869 1077833895 /nfs/dbraw/zinc/83/38/95/1077833895.db2.gz YLLBLJSNJRCKPS-QBQSQJOESA-N -1 0 324.427 2.480 40 0 DEABRM O=C([O-])CSC[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392115 185168357 /nfs/dbraw/zinc/16/83/57/185168357.db2.gz QAVQRUMELPXJCP-ZDUSSCGKSA-N -1 0 309.387 2.463 40 0 DEABRM COc1ccccc1OS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000011691502 539328799 /nfs/dbraw/zinc/32/87/99/539328799.db2.gz YMMBOOMMCWTKQI-UHFFFAOYSA-N -1 0 308.311 2.161 40 0 DEABRM COC(=O)c1ccc(C(=O)OC)c(-c2ccc(C(=O)[O-])o2)c1 ZINC000216772027 539726424 /nfs/dbraw/zinc/72/64/24/539726424.db2.gz OWZRUNXJJMYLDC-UHFFFAOYSA-N -1 0 304.254 2.218 40 0 DEABRM CC(=O)c1ccc([N-]S(=O)(=O)c2cnn(C(C)C)c2)cc1 ZINC000072239215 191083037 /nfs/dbraw/zinc/08/30/37/191083037.db2.gz NGTDMYYNKFOPFW-UHFFFAOYSA-N -1 0 307.375 2.467 40 0 DEABRM O=C([O-])[C@H](NC(=O)[C@H]1CCCCO1)c1ccc(Cl)c(F)c1 ZINC000181914469 186218189 /nfs/dbraw/zinc/21/81/89/186218189.db2.gz UKQJQTSFJATMNY-VXGBXAGGSA-N -1 0 315.728 2.290 40 0 DEABRM NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000006352512 353996409 /nfs/dbraw/zinc/99/64/09/353996409.db2.gz IOAQENSTIUPLOW-UHFFFAOYSA-N -1 0 310.762 2.240 40 0 DEABRM COc1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(OC)c1 ZINC000004164267 181080436 /nfs/dbraw/zinc/08/04/36/181080436.db2.gz IWHIYJSPCDXHFO-MMDVMMEASA-N -1 0 319.357 2.389 40 0 DEABRM CCOc1ccccc1-n1nc(C(=O)[O-])c(N(CC)CC)n1 ZINC000256048063 356338770 /nfs/dbraw/zinc/33/87/70/356338770.db2.gz 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