smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(NN1CCN(C)CC1)=C1C(=O)[N-]C(=O)N(C2CCCCC2)C1=O ZINC000020328016 202038096 /nfs/dbraw/zinc/03/80/96/202038096.db2.gz OEFJOWPLAFPCTG-OWBHPGMISA-N -1 0 349.435 0.628 50 0 ECAARM CCN(CC)S(=O)(=O)N1CCC(C(=O)[O-])(n2ccnc2)CC1 ZINC000072457458 216242314 /nfs/dbraw/zinc/24/23/14/216242314.db2.gz JSJAZEQAKYYSRR-UHFFFAOYSA-N -1 0 330.410 0.345 50 0 ECAARM CNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)[O-])C2)ccc1OC ZINC000261765545 201197956 /nfs/dbraw/zinc/19/79/56/201197956.db2.gz IHJQIKNBMIHRSF-JTQLQIEISA-N -1 0 342.373 0.150 50 0 ECAARM CN(CCCC(=O)[O-])C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000268950838 201229456 /nfs/dbraw/zinc/22/94/56/201229456.db2.gz SWAWCRYUWBSDFC-DOMZBBRYSA-N -1 0 336.392 0.653 50 0 ECAARM COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C)C(=O)[O-])cc1OC ZINC000218214880 241306342 /nfs/dbraw/zinc/30/63/42/241306342.db2.gz 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Cc1ncccc1C(=O)N1C[C@H]2CN(C(=O)N(C)C)C[C@@]2(C(=O)[O-])C1 ZINC000096149296 203845205 /nfs/dbraw/zinc/84/52/05/203845205.db2.gz DGPANXPAUBGUOV-SJCJKPOMSA-N -1 0 346.387 0.530 50 0 ECAARM CS(=O)(=O)N1CC[C@H](CNC(=O)c2ccc(C(=O)[O-])s2)C1 ZINC000262859758 245219213 /nfs/dbraw/zinc/21/92/13/245219213.db2.gz VGMKBHVOIMWPHV-MRVPVSSYSA-N -1 0 332.403 0.458 50 0 ECAARM COc1ccc([C@H]2CC(C(=O)[O-])=Nc3nnnn32)c(OC)c1OC ZINC000101675592 204017770 /nfs/dbraw/zinc/01/77/70/204017770.db2.gz UZVRZMZCQVUTBA-SECBINFHSA-N -1 0 333.304 0.682 50 0 ECAARM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C(=O)Nc1ccccc1 ZINC000101775459 204022815 /nfs/dbraw/zinc/02/28/15/204022815.db2.gz MYPYTEQLJYJZAT-OLZOCXBDSA-N -1 0 335.385 0.647 50 0 ECAARM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000001707444 304171173 /nfs/dbraw/zinc/17/11/73/304171173.db2.gz MGWOHDNBHDHWGD-ZDUSSCGKSA-N -1 0 346.343 0.448 50 0 ECAARM O=C([O-])CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000009485910 211090274 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ECAARM Cn1cc([C@@H]2CN(C(=O)CCCn3cccn3)C[C@@H]2CC(=O)[O-])nn1 ZINC000299784212 258091998 /nfs/dbraw/zinc/09/19/98/258091998.db2.gz HHRZNHMAYKQFBQ-QWHCGFSZSA-N -1 0 346.391 0.509 50 0 ECAARM O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CN1CCCS1(=O)=O ZINC000262077694 165285483 /nfs/dbraw/zinc/28/54/83/165285483.db2.gz GKIRDEGLGTYEQO-SRVKXCTJSA-N -1 0 330.406 0.266 50 0 ECAARM CS(=O)(=O)c1ccc(OCCC(=O)N2CCC[C@H]2C(=O)[O-])cc1 ZINC000262703903 165377037 /nfs/dbraw/zinc/37/70/37/165377037.db2.gz LQTKBBKEYGOQRF-ZDUSSCGKSA-N -1 0 341.385 0.935 50 0 ECAARM CCS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)c1 ZINC000262817106 165391266 /nfs/dbraw/zinc/39/12/66/165391266.db2.gz VHOHROCQYCTBLQ-GFCCVEGCSA-N -1 0 327.358 0.406 50 0 ECAARM CC(=O)N1CCCN(S(=O)(=O)c2ccsc2C(=O)[O-])CC1 ZINC000050279674 278003731 /nfs/dbraw/zinc/00/37/31/278003731.db2.gz ODNORFSRQSLWAL-UHFFFAOYSA-N -1 0 332.403 0.689 50 0 ECAARM CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000299752221 278059514 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Cc1c(S(=O)(=O)[N-]c2ccc(F)cc2F)c(=O)n(C)c(=O)n1C ZINC000004337732 435977460 /nfs/dbraw/zinc/97/74/60/435977460.db2.gz BYMHOBROMKKDGR-UHFFFAOYSA-N -1 0 345.327 0.471 50 0 ECAARM CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(OC)cc3OC)c(=O)c1-2 ZINC000004553220 435979828 /nfs/dbraw/zinc/97/98/28/435979828.db2.gz LBDHZJLWZZJDMF-RYUDHWBXSA-N -1 0 347.327 0.084 50 0 ECAARM CC[C@H](NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(C)=O)C(=O)[O-] ZINC000004482246 435980503 /nfs/dbraw/zinc/98/05/03/435980503.db2.gz GXZVRQITTAVVOD-DREKTBMASA-N -1 0 334.328 0.872 50 0 ECAARM CC(=O)N[C@@H](CCCN1C(=O)c2ccccc2C1=O)c1nnn[n-]1 ZINC000005165213 435982822 /nfs/dbraw/zinc/98/28/22/435982822.db2.gz TYIBNVCNEKXNAM-LBPRGKRZSA-N -1 0 328.332 0.453 50 0 ECAARM COC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc(C)c(C)c3)c(=O)c1-2 ZINC000005053123 435983412 /nfs/dbraw/zinc/98/34/12/435983412.db2.gz CYMMFLBGHQKHSG-ZYHUDNBSSA-N -1 0 330.300 0.687 50 0 ECAARM O=C(COc1ccc(/C=C2/NC(=O)[N-]C2=O)cc1)N1CCOCC1 ZINC000000571853 435955405 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441008004 /nfs/dbraw/zinc/00/80/04/441008004.db2.gz PXKQKJQRKAFRQL-SWLSCSKDSA-N -1 0 340.401 0.227 50 0 ECAARM CC1CCC(NS(=O)(=O)CC(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000262715919 520955528 /nfs/dbraw/zinc/95/55/28/520955528.db2.gz RRACJZVQDCYDAR-MCIGGMRASA-N -1 0 332.422 0.560 50 0 ECAARM CCc1csc(CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)n1 ZINC000670469220 548017183 /nfs/dbraw/zinc/01/71/83/548017183.db2.gz ZFAXUAINUGPVRW-UHFFFAOYSA-N -1 0 333.435 0.837 50 0 ECAARM Cc1cc(=O)n2nc(C(=O)Nc3ccc4c(c3)OCCO4)[n-]c2n1 ZINC000101502029 219129269 /nfs/dbraw/zinc/12/92/69/219129269.db2.gz IWPXICMTQNWPAT-UHFFFAOYSA-N -1 0 327.300 0.750 50 0 ECAARM CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000003871701 210081815 /nfs/dbraw/zinc/08/18/15/210081815.db2.gz JGSARLDLIJGVTE-MBNYWOFBSA-N -1 0 334.397 0.861 50 0 fda,metabolite ECAARM CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000003325148 210006914 /nfs/dbraw/zinc/00/69/14/210006914.db2.gz UIMYHFOCFBFYJN-CYBMUJFWSA-N -1 0 328.390 0.710 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PMGWKCANFJGVKR-TZMCWYRMSA-N -1 0 338.404 0.870 50 0 ECAARM NS(=O)(=O)c1ccc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])o1 ZINC000299340990 258011555 /nfs/dbraw/zinc/01/15/55/258011555.db2.gz HALSHNGZHQLKAR-AEJSXWLSSA-N -1 0 342.373 0.785 50 0 ECAARM CCS(=O)(=O)N1CCC(NC(=O)c2ccnc(C(=O)[O-])c2)CC1 ZINC000262061620 165283556 /nfs/dbraw/zinc/28/35/56/165283556.db2.gz DAZZHWVJIAHEST-UHFFFAOYSA-N -1 0 341.389 0.324 50 0 ECAARM CCS(=O)(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000262066676 165284388 /nfs/dbraw/zinc/28/43/88/165284388.db2.gz CKLIITSNRPPJDW-CYBMUJFWSA-N -1 0 338.385 0.715 50 0 ECAARM C[C@@](O)(CNC(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1)C(=O)[O-] ZINC000262492691 165354829 /nfs/dbraw/zinc/35/48/29/165354829.db2.gz JMZHUDAZGPSCJF-CXAGYDPISA-N -1 0 334.372 0.491 50 0 ECAARM CN1C(=O)C[C@@H](C(=O)N2CCO[C@H](CC(=O)[O-])C2)c2ccccc21 ZINC000299749109 289819050 /nfs/dbraw/zinc/81/90/50/289819050.db2.gz JGTHDJJYMAWNIE-DGCLKSJQSA-N -1 0 332.356 0.839 50 0 ECAARM 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CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 ZINC000003830500 210078003 /nfs/dbraw/zinc/07/80/03/210078003.db2.gz ZAIPMKNFIOOWCQ-UEKVPHQBSA-N -1 0 347.396 0.445 50 0 fda,metabolite ECAARM COc1ccc(C(C)=O)cc1CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000103501989 219308138 /nfs/dbraw/zinc/30/81/38/219308138.db2.gz ZPOXMUGHJRKRQY-UHFFFAOYSA-N -1 0 346.339 0.676 50 0 ECAARM C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)[O-])c1ccccc1NS(C)(=O)=O ZINC000262484578 299216245 /nfs/dbraw/zinc/21/62/45/299216245.db2.gz AYMXNTCTLVMHRQ-JMJZKYOTSA-N -1 0 326.374 0.956 50 0 ECAARM CN1Cc2ccccc2C[C@@H]1C(=O)NCCCc1nonc1C(=O)[O-] ZINC000095391181 283253635 /nfs/dbraw/zinc/25/36/35/283253635.db2.gz ZGXRNSDTIGFBGE-CQSZACIVSA-N -1 0 344.371 0.873 50 0 ECAARM Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072344325 216159588 /nfs/dbraw/zinc/15/95/88/216159588.db2.gz OWWVAQBTJJIYSX-LLVKDONJSA-N -1 0 327.406 0.941 50 0 ECAARM CC[C@@H](O)c1cc2n(n1)CCN(Cc1cc(=O)n3nc[n-]c3n1)C2 ZINC000218974270 241358420 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ZINC000284421456 264211349 /nfs/dbraw/zinc/21/13/49/264211349.db2.gz XWYMJVFIQLFPOT-PWSUYJOCSA-N -1 0 332.364 0.081 50 0 ECAARM CC(=O)O[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000007714951 278220962 /nfs/dbraw/zinc/22/09/62/278220962.db2.gz NAJOOMCCKQCQLA-DGCLKSJQSA-N -1 0 327.358 0.774 50 0 ECAARM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c([O-])n(C)c(=O)n(C)c1=O ZINC000020611798 290252782 /nfs/dbraw/zinc/25/27/82/290252782.db2.gz YFYYMMXNAPXICI-HNNXBMFYSA-N -1 0 340.383 0.848 50 0 ECAARM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(C)c1[O-] ZINC000020612209 290252800 /nfs/dbraw/zinc/25/28/00/290252800.db2.gz QYZNNQNUGSMDPK-AWEZNQCLSA-N -1 0 326.356 0.838 50 0 ECAARM COc1ccc([C@@H]2CC(c3c([O-])n(C)c(=O)n(C)c3=O)=NN2C)cc1 ZINC000015670698 295218411 /nfs/dbraw/zinc/21/84/11/295218411.db2.gz CGNCLHGXLAPFSH-ZDUSSCGKSA-N -1 0 344.371 0.579 50 0 ECAARM COc1ncc(NC(=O)N2C[C@H](C)C[C@H](C(=O)[O-])C2)cc1C(N)=O ZINC000263202496 295458718 /nfs/dbraw/zinc/45/87/18/295458718.db2.gz 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ECAARM COCC[C@@]1(C(=O)[O-])CCCN(C(=O)Cn2nc(C)ccc2=O)C1 ZINC000091593611 218027733 /nfs/dbraw/zinc/02/77/33/218027733.db2.gz OECWLTFPRZMNLR-INIZCTEOSA-N -1 0 337.376 0.282 50 0 ECAARM CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(c1ncccc1C(N)=O)CC2 ZINC000091725201 218055063 /nfs/dbraw/zinc/05/50/63/218055063.db2.gz VNKQLEHKPZSRGP-CYBMUJFWSA-N -1 0 346.387 0.473 50 0 ECAARM O=C([O-])CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000009485912 211090441 /nfs/dbraw/zinc/09/04/41/211090441.db2.gz VWEVYRFAGRHDQK-SNVBAGLBSA-N -1 0 344.364 0.427 50 0 ECAARM Cc1nc(CNC(=O)c2ccc(-n3cc([O-])[nH]c3=O)cc2)cc(=O)[nH]1 ZINC000095373771 218306515 /nfs/dbraw/zinc/30/65/15/218306515.db2.gz CXLLODHREFMHTR-UHFFFAOYSA-N -1 0 341.327 0.065 50 0 ECAARM COC(=O)c1ccccc1NC(=O)[C@@H](CC(=O)[O-])N1CCOCC1 ZINC000005024687 210365464 /nfs/dbraw/zinc/36/54/64/210365464.db2.gz FGRHPEXVPAERST-CYBMUJFWSA-N -1 0 336.344 0.587 50 0 ECAARM CCCCn1c(SCCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000004891486 210312481 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