smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCc1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000014968958 170651006 /nfs/dbraw/zinc/65/10/06/170651006.db2.gz HKEVTQICMJNUNY-VAWYXSNFSA-N -1 0 260.333 3.633 10 30 CHEERM C=CCOc1ccc(CNc2ccc(C(=O)[O-])cc2C)cc1 ZINC000020878891 171277792 /nfs/dbraw/zinc/27/77/92/171277792.db2.gz JWLCUAZVEPMSPN-UHFFFAOYSA-N -1 0 297.354 3.870 10 30 CHEERM CCCCc1n[n-]c(=S)n1N=Cc1cccc(Cl)c1 ZINC000035418354 172190081 /nfs/dbraw/zinc/19/00/81/172190081.db2.gz AIPXQQNMIYTQSS-DHDCSXOGSA-N -1 0 294.811 3.819 10 30 CHEERM CC(C)c1n[n-]c(=S)n1N=Cc1cccc(Cl)c1 ZINC000035456082 172206832 /nfs/dbraw/zinc/20/68/32/172206832.db2.gz ASTPZHATAXOASU-AUWJEWJLSA-N -1 0 280.784 3.600 10 30 CHEERM C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)[O-])[C@@H]1/C=C/C(C)=O ZINC000096023862 518664840 /nfs/dbraw/zinc/66/48/40/518664840.db2.gz BQLIBSZGTNAGNT-ZRDMDAGASA-N -1 0 290.403 3.995 10 30 biogenic CHEERM Cc1ccc(F)c(C([O-])=C(C#N)c2cccs2)c1 ZINC000052983540 524801202 /nfs/dbraw/zinc/80/12/02/524801202.db2.gz ISZVAHDDZVFIQN-LLVKDONJSA-N -1 0 259.305 3.686 10 30 CHEERM Cc1cccc2c1ccc1c2C(=O)C(=O)C(C(C)C)=C1[O-] ZINC000014719994 567032794 /nfs/dbraw/zinc/03/27/94/567032794.db2.gz XUJXNYAIAKCUMO-UHFFFAOYSA-N -1 0 280.323 3.995 10 30 biogenic,in-vitro CHEERM CCCc1[nH]c(C)c(-c2ccc(C#N)cc2)c1C(=O)[O-] ZINC000045821331 175384428 /nfs/dbraw/zinc/38/44/28/175384428.db2.gz NQXYYIRCQXLWNA-UHFFFAOYSA-N -1 0 268.316 3.513 10 30 CHEERM O=C(/C=C/CCc1ccccc1)c1ccc(O)cc1 ZINC000014504384 230371506 /nfs/dbraw/zinc/37/15/06/230371506.db2.gz KELZXQFUMCJJML-WEVVVXLNSA-N -1 0 252.313 3.764 10 30 biogenic CHEERM C=C(Cl)Cn1c(C)c(C)c2cc(C(=O)[O-])ccc21 ZINC000021013840 171288911 /nfs/dbraw/zinc/28/89/11/171288911.db2.gz PHLXDIBFICSBPP-UHFFFAOYSA-N -1 0 263.724 3.709 10 30 CHEERM N#Cc1cc(-c2cc(C(=O)[O-])ccc2F)ccc1Cl ZINC000065351622 175720051 /nfs/dbraw/zinc/72/00/51/175720051.db2.gz UDZBUFSVFBWWCF-UHFFFAOYSA-N -1 0 275.666 3.716 10 30 CHEERM N#Cc1ccc(OCc2csc(C(=O)[O-])c2)c(Cl)c1 ZINC000689112552 976225421 /nfs/dbraw/zinc/22/54/21/976225421.db2.gz MFYHJJDWDNMWCF-UHFFFAOYSA-N -1 0 293.731 3.550 10 30 CHEERM CCCCCCCNc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000703757223 977188408 /nfs/dbraw/zinc/18/84/08/977188408.db2.gz RIRFTUGXNIIBKU-UHFFFAOYSA-N -1 0 280.324 3.675 10 30 CHEERM COc1cc([O-])c(C(=O)/C=C\c2ccc(C)cc2)c(OC)c1 ZINC000096569131 230385820 /nfs/dbraw/zinc/38/58/20/230385820.db2.gz PWVBSDQARMAGHJ-HJWRWDBZSA-N -1 0 298.338 3.614 10 30 CHEERM CCCCCCCN(CCC(=O)[O-])c1ccccc1 ZINC000105478929 186059187 /nfs/dbraw/zinc/05/91/87/186059187.db2.gz APCVIZQBQJXLQZ-UHFFFAOYSA-N -1 0 263.381 3.938 10 30 CHEERM N#Cc1cccc(-c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000038068279 174080549 /nfs/dbraw/zinc/08/05/49/174080549.db2.gz CJCOPSXSKBFNTN-UHFFFAOYSA-N -1 0 257.676 3.577 10 30 CHEERM CCN(CC)c1ccc(/C=N\c2ccc(C(=O)[O-])cc2)o1 ZINC000039126951 174163929 /nfs/dbraw/zinc/16/39/29/174163929.db2.gz PGKARAQSHSLCCD-BOPFTXTBSA-N -1 0 286.331 3.575 10 30 CHEERM C/C=C(\NC(=O)CCCCCCCCCC)C(=O)[O-] ZINC000043322379 175006109 /nfs/dbraw/zinc/00/61/09/175006109.db2.gz OJHWLPCNBDGLNY-PQMHYQBVSA-N -1 0 269.385 3.622 10 30 CHEERM CC(C)(C(=O)c1ccccc1)[N+]([O-])([O-])c1ccccc1 ZINC000263584440 717179754 /nfs/dbraw/zinc/17/97/54/717179754.db2.gz SXFVEXPCTWCXSF-UHFFFAOYSA-N -1 0 271.316 3.542 10 30 CHEERM Cc1cc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c(C)c1 ZINC000095938424 185034843 /nfs/dbraw/zinc/03/48/43/185034843.db2.gz GJZQKKCJKOGLAH-MFOYZWKCSA-N -1 0 284.315 3.976 10 30 CHEERM COc1ccc(-c2ccc(Cl)c(C#N)c2)c(C(=O)[O-])c1 ZINC000065351633 175720121 /nfs/dbraw/zinc/72/01/21/175720121.db2.gz AETLBQQCTSKSRA-UHFFFAOYSA-N -1 0 287.702 3.585 10 30 CHEERM O=C1c2ccccc2C([O-])=C1c1cc2ccccc2cn1 ZINC000003903155 566845483 /nfs/dbraw/zinc/84/54/83/566845483.db2.gz XMHLTVDZQHCMQP-UHFFFAOYSA-N -1 0 273.291 3.857 10 30 CHEERM Cc1cc(-c2cc(Cl)cc(Cl)c2)[n-]c(=O)c1C#N ZINC000095835650 185029688 /nfs/dbraw/zinc/02/96/88/185029688.db2.gz FWNBPRPZWBGAFT-UHFFFAOYSA-N -1 0 279.126 3.529 10 30 CHEERM N#Cc1c(=O)[n-]c(-c2ccccc2)cc1-c1ccc(F)cc1 ZINC000083192914 178354546 /nfs/dbraw/zinc/35/45/46/178354546.db2.gz NIVMDXLANSIHQY-UHFFFAOYSA-N -1 0 290.297 3.720 10 30 CHEERM C=C(C)CN(CC)c1cccc(Cl)c1/C=C/C(=O)[O-] ZINC000020527155 171240282 /nfs/dbraw/zinc/24/02/82/171240282.db2.gz XKVXCITZGBRVLU-CMDGGOBGSA-N -1 0 279.767 3.840 10 30 CHEERM CC(C)c1ccc(C(C)C)c(C(=O)/C=C/C(=O)[O-])c1 ZINC000072177579 176333984 /nfs/dbraw/zinc/33/39/84/176333984.db2.gz DZINUKLRXYCDTG-BQYQJAHWSA-N -1 0 260.333 3.757 10 30 CHEERM Cc1ccc(F)c(C([O-])=C(C#N)c2cccs2)c1 ZINC000052983538 524802256 /nfs/dbraw/zinc/80/22/56/524802256.db2.gz ISZVAHDDZVFIQN-NSHDSACASA-N -1 0 259.305 3.686 10 30 CHEERM [O-]/N=C/c1ccccc1-c1nc2ccc(F)cc2s1 ZINC000100677153 567913717 /nfs/dbraw/zinc/91/37/17/567913717.db2.gz JQKMRZXIOJRLHM-LZYBPNLTSA-N -1 0 272.304 3.911 10 30 CHEERM CC(=N\c1cccc(C)c1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000100676754 567913720 /nfs/dbraw/zinc/91/37/20/567913720.db2.gz YTUPMDLYRJNGGK-IBSFTDHZSA-N -1 0 295.342 3.556 10 30 CHEERM O=C([O-])c1cccc(NN=Cc2cccc3ccccc23)c1 ZINC000005163293 170072463 /nfs/dbraw/zinc/07/24/63/170072463.db2.gz YEPCPEZPZQGHQC-XDHOZWIPSA-N -1 0 290.322 3.984 10 30 CHEERM Cc1ccc(NN=C(CCC(=O)[O-])c2ccccc2)cc1 ZINC000005339458 170087498 /nfs/dbraw/zinc/08/74/98/170087498.db2.gz MWVZPPWUTNWPDI-MNDPQUGUSA-N -1 0 282.343 3.676 10 30 CHEERM O=C([O-])c1ccc(NCC#Cc2ccccc2)cc1Cl ZINC000020879221 171277611 /nfs/dbraw/zinc/27/76/11/171277611.db2.gz MHHPMPXRTCBNEA-UHFFFAOYSA-N -1 0 285.730 3.502 10 30 CHEERM O=C([O-])c1cc(NCC#Cc2ccccc2)ccc1Cl ZINC000020879067 171277692 /nfs/dbraw/zinc/27/76/92/171277692.db2.gz BKVXIEBQRWQAKL-UHFFFAOYSA-N -1 0 285.730 3.502 10 30 CHEERM C=CCOc1ccc2ccccc2c1/C=C/C(=O)[O-] ZINC000035631007 172313281 /nfs/dbraw/zinc/31/32/81/172313281.db2.gz RMTOUBBKGPSRQL-CSKARUKUSA-N -1 0 254.285 3.502 10 30 CHEERM C[C@]12CCC[C@](C)(C(=O)[O-])[C@H]1CCC1=CC(=O)CC[C@H]12 ZINC000257411379 328129561 /nfs/dbraw/zinc/12/95/61/328129561.db2.gz DXXGHDAWCPTRPU-WTTBNOFXSA-N -1 0 276.376 3.583 10 30 CHEERM CCCCCCCN(CC(=O)[O-])c1ccc(C)cc1 ZINC000106588105 186128149 /nfs/dbraw/zinc/12/81/49/186128149.db2.gz IOEUVVFAGVGFFJ-UHFFFAOYSA-N -1 0 263.381 3.856 10 30 CHEERM O=C(C=Cc1c[nH]c(-c2ccccc2)n1)c1sccc1[O-] ZINC000588590298 1119490035 /nfs/dbraw/zinc/49/00/35/1119490035.db2.gz DJLZDUCGZSZKGY-SREVYHEPSA-N -1 0 296.351 3.740 10 30 CHEERM CCc1cccc(CC)c1CSC(=S)[N-]C#N ZINC000095934339 185033764 /nfs/dbraw/zinc/03/37/64/185033764.db2.gz MDAYTPRRLXDMGJ-UHFFFAOYSA-N -1 0 264.419 3.811 10 30 CHEERM CCC[C@@H](O)/C=C/C#CCCCCCCCCC(=O)[O-] ZINC000026579068 171494241 /nfs/dbraw/zinc/49/42/41/171494241.db2.gz NADJVGJXVGEUIO-WSYSLRRZSA-N -1 0 280.408 3.912 10 30 CHEERM C=C[C@@H](C)Oc1ccc(Br)cc1/C=C/C(=O)[O-] ZINC000052142915 175532855 /nfs/dbraw/zinc/53/28/55/175532855.db2.gz GOPPPTZCRLAMOP-ILFKPUCNSA-N -1 0 297.148 3.500 10 30 CHEERM N#CC(=C([O-])c1ccc(Br)o1)c1cccs1 ZINC000052902846 526507002 /nfs/dbraw/zinc/50/70/02/526507002.db2.gz SFWJROMOBDBFMW-ZETCQYMHSA-N -1 0 296.145 3.594 10 30 CHEERM CCOc1ccc2c(c1)C(=NO)c1cc(OCC)ccc1-2 ZINC000000257870 567925853 /nfs/dbraw/zinc/92/58/53/567925853.db2.gz YAEYGVVYDUGVQH-UHFFFAOYSA-N -1 0 283.327 3.691 10 30 CHEERM N#Cc1ccc(OCc2cc(C(=O)[O-])cs2)c(Cl)c1 ZINC000711434959 977547855 /nfs/dbraw/zinc/54/78/55/977547855.db2.gz IRHJVHNHCFLIFF-UHFFFAOYSA-N -1 0 293.731 3.550 10 30 CHEERM O=C([O-])/C=C/C(=O)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000000184710 169567264 /nfs/dbraw/zinc/56/72/64/169567264.db2.gz OWTSNDGZQSKJQD-ZHACJKMWSA-N -1 0 291.306 3.658 10 30 CHEERM C=CCc1ccccc1OCc1ccccc1C(=O)[O-] ZINC000011896625 170456823 /nfs/dbraw/zinc/45/68/23/170456823.db2.gz LQQHTRKZCGVXDS-UHFFFAOYSA-N -1 0 268.312 3.692 10 30 CHEERM N#Cc1cccc(Oc2cccc(Cl)c2C(=O)[O-])c1 ZINC000020080440 170985682 /nfs/dbraw/zinc/98/56/82/170985682.db2.gz GXOGCQVAMIUJDP-UHFFFAOYSA-N -1 0 273.675 3.702 10 30 CHEERM N#Cc1cc(Cl)cc(C(=O)c2cc(Cl)ccc2[O-])c1 ZINC000021993610 171347017 /nfs/dbraw/zinc/34/70/17/171347017.db2.gz PVRFOPPDAWDFJV-UHFFFAOYSA-N -1 0 292.121 3.802 10 30 CHEERM CCCCc1n[n-]c(=S)n1N=Cc1ccccc1Cl ZINC000035418342 172190259 /nfs/dbraw/zinc/19/02/59/172190259.db2.gz HFRWFVVPUMJJME-DHDCSXOGSA-N -1 0 294.811 3.819 10 30 CHEERM C=C(/C=C/[C@H](CCC(=O)[O-])C(C)C)CCC(C)=O ZINC000049600234 518582595 /nfs/dbraw/zinc/58/25/95/518582595.db2.gz BPCRVQOBIAIVSF-IZPAUZPXSA-N -1 0 252.354 3.605 10 30 CHEERM Cc1ccc(C([O-])=C(C#N)c2ccc(F)cc2Cl)o1 ZINC000062610171 526239465 /nfs/dbraw/zinc/23/94/65/526239465.db2.gz LMEHEVMEXKKLAS-NSHDSACASA-N -1 0 277.682 3.871 10 30 CHEERM O=C(/C=C\c1cccc2cnccc12)c1ccc([O-])c(F)c1 ZINC000588423227 1118662815 /nfs/dbraw/zinc/66/28/15/1118662815.db2.gz RAVAFOSIOURKTD-XQRVVYSFSA-N -1 0 293.297 3.976 10 30 CHEERM CCCCCCCCCn1c(C)ccc(C(=O)[O-])c1=O ZINC000104438665 186002363 /nfs/dbraw/zinc/00/23/63/186002363.db2.gz BXIVJFZWFTXJGQ-UHFFFAOYSA-N -1 0 279.380 3.606 10 30 CHEERM COc1ccccc1CC=CN=Nc1cccc(C(=O)[O-])c1 ZINC000003371929 524315457 /nfs/dbraw/zinc/31/54/57/524315457.db2.gz MIPSDEMGODMHGP-OKSYWBHRSA-N -1 0 296.326 3.505 10 30 CHEERM CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccs1 ZINC000005416740 170096556 /nfs/dbraw/zinc/09/65/56/170096556.db2.gz HNUSFGDHNCQHKJ-OVCLIPMQSA-N -1 0 294.763 3.936 10 30 CHEERM C=CCc1ccccc1OCc1ccc(C(=O)[O-])s1 ZINC000020312496 171145032 /nfs/dbraw/zinc/14/50/32/171145032.db2.gz RKZDOMQBXHWMRZ-UHFFFAOYSA-N -1 0 274.341 3.754 10 30 CHEERM O=C([O-])c1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000038174436 174135678 /nfs/dbraw/zinc/13/56/78/174135678.db2.gz HONQWNKYMIADOU-VCHYOVAHSA-N -1 0 264.284 3.617 10 30 CHEERM N#Cc1ccc(Cl)cc1Oc1ccccc1C(=O)[O-] ZINC000062786402 526636376 /nfs/dbraw/zinc/63/63/76/526636376.db2.gz XINRBNZMHNDIAM-UHFFFAOYSA-N -1 0 273.675 3.702 10 30 CHEERM CCCCCCCCOc1ccc(O)c(C(=O)[O-])c1 ZINC000097973107 528132814 /nfs/dbraw/zinc/13/28/14/528132814.db2.gz XIIKROUWHAKQKZ-UHFFFAOYSA-N -1 0 266.337 3.830 10 30 CHEERM Cc1cc(C)cc(C#Cc2ccc(CCC(=O)[O-])cc2)c1 ZINC000040423061 174258444 /nfs/dbraw/zinc/25/84/44/174258444.db2.gz POSSKPMUHPYNQG-UHFFFAOYSA-N -1 0 278.351 3.720 10 30 CHEERM N#Cc1ccc(NCCCCCCC(=O)[O-])c(Cl)c1 ZINC000062790361 526661238 /nfs/dbraw/zinc/66/12/38/526661238.db2.gz BZYGNQIMURQDET-UHFFFAOYSA-N -1 0 280.755 3.659 10 30 CHEERM CCCCCCCc1cc(C=O)sc1C(=O)[O-] ZINC000675058210 570365040 /nfs/dbraw/zinc/36/50/40/570365040.db2.gz XUQWAIQKYDZFHA-UHFFFAOYSA-N -1 0 254.351 3.772 10 30 CHEERM C=CCc1ccccc1OCc1cc(C(=O)[O-])oc1C ZINC000011945537 170460162 /nfs/dbraw/zinc/46/01/62/170460162.db2.gz ZJTOANGDPLIJKE-UHFFFAOYSA-N -1 0 272.300 3.594 10 30 CHEERM N#CC(=C([O-])c1ccc(Br)o1)c1cccs1 ZINC000052902845 526493350 /nfs/dbraw/zinc/49/33/50/526493350.db2.gz SFWJROMOBDBFMW-SSDOTTSWSA-N -1 0 296.145 3.594 10 30 CHEERM O=C(/C=C/c1cccc(Cl)c1)c1ccccc1[O-] ZINC000005945809 170160459 /nfs/dbraw/zinc/16/04/59/170160459.db2.gz MOKOXBWJYLCGIB-CMDGGOBGSA-N -1 0 258.704 3.942 10 30 CHEERM C=C(Cl)COc1c(C)cc(/C=C/C(=O)[O-])cc1C ZINC000020526428 171239331 /nfs/dbraw/zinc/23/93/31/171239331.db2.gz FWAYJAANAMNMLF-SNAWJCMRSA-N -1 0 266.724 3.533 10 30 CHEERM N#Cc1ccc(Cl)cc1OCc1csc(C(=O)[O-])c1 ZINC000689112622 976225522 /nfs/dbraw/zinc/22/55/22/976225522.db2.gz OLZOWAWAKRSPDA-UHFFFAOYSA-N -1 0 293.731 3.550 10 30 CHEERM C=CCCC(C)(C)CNc1nc(Cl)c(C(=O)[O-])s1 ZINC000704019769 977213675 /nfs/dbraw/zinc/21/36/75/977213675.db2.gz YUAXRWOXUQMXCR-UHFFFAOYSA-N -1 0 288.800 3.899 10 30 CHEERM CCCCCCCCCN1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713587663 977651542 /nfs/dbraw/zinc/65/15/42/977651542.db2.gz RSSSODCXERKIJY-LBPRGKRZSA-N -1 0 277.355 3.531 10 30 CHEERM Cc1cc([N+](=O)[O-])ccc1/C=C\C(=O)c1ccc(O)cc1 ZINC000588450020 1118791419 /nfs/dbraw/zinc/79/14/19/1118791419.db2.gz BEXKYTLXAOAJPA-UITAMQMPSA-N -1 0 283.283 3.505 10 30 CHEERM CC(=Nn1c(=S)[n-]nc1-c1ccccc1)c1ccccc1 ZINC000005223338 170077447 /nfs/dbraw/zinc/07/74/47/170077447.db2.gz GEVZEPFCUSUDEK-XDHOZWIPSA-N -1 0 294.383 3.880 10 30 CHEERM C=CCc1ccccc1OCc1csc(C(=O)[O-])c1 ZINC000020312757 171145166 /nfs/dbraw/zinc/14/51/66/171145166.db2.gz RVDISQGWXIYDOX-UHFFFAOYSA-N -1 0 274.341 3.754 10 30 CHEERM C=C(C)COc1ccc(Br)cc1/C=C/C(=O)[O-] ZINC000020526688 171239805 /nfs/dbraw/zinc/23/98/05/171239805.db2.gz SQHCCGGJENAPCP-ZZXKWVIFSA-N -1 0 297.148 3.502 10 30 CHEERM CCSc1nnc([N-][NH+]=Cc2cccc3ccccc23)[n-]1 ZINC000020905376 171278857 /nfs/dbraw/zinc/27/88/57/171278857.db2.gz KAIBAEZWDDDOEM-MHWRWJLKSA-N -1 0 297.387 3.516 10 30 CHEERM N#Cc1cccc(CSc2ccc(C(=O)[O-])cc2)c1 ZINC000022168582 171366723 /nfs/dbraw/zinc/36/67/23/171366723.db2.gz NWCIRVAWZMVVSQ-UHFFFAOYSA-N -1 0 269.325 3.549 10 30 CHEERM CC(C)c1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000035456045 172206997 /nfs/dbraw/zinc/20/69/97/172206997.db2.gz HKGPQDUBIIDHEG-AUWJEWJLSA-N -1 0 280.784 3.600 10 30 CHEERM CCCCCCCCC(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000701287454 968985445 /nfs/dbraw/zinc/98/54/45/968985445.db2.gz WLSAVOUWTGLSPA-UHFFFAOYSA-N -1 0 285.428 3.696 10 30 CHEERM Cc1ccc(-c2[n-]c(=O)c(C#N)cc2-c2ccccc2)cc1 ZINC000090562943 180004349 /nfs/dbraw/zinc/00/43/49/180004349.db2.gz IMHRCFKDCZJONL-UHFFFAOYSA-N -1 0 286.334 3.889 10 30 CHEERM O=C(/C=C/c1ccccc1Cl)c1ccccc1[O-] ZINC000005277830 170081852 /nfs/dbraw/zinc/08/18/52/170081852.db2.gz SFYVCOWVCRTDCW-MDZDMXLPSA-N -1 0 258.704 3.942 10 30 CHEERM N#Cc1cc(-c2ccc(C(=O)[O-])cc2F)ccc1Cl ZINC000065351623 175720021 /nfs/dbraw/zinc/72/00/21/175720021.db2.gz LQCNKINZCTVPSP-UHFFFAOYSA-N -1 0 275.666 3.716 10 30 CHEERM CCCCCCCn1nnc(C(=O)[O-])c1-c1cccs1 ZINC000104781991 186023467 /nfs/dbraw/zinc/02/34/67/186023467.db2.gz JVTAXYSVRZVSPV-UHFFFAOYSA-N -1 0 293.392 3.675 10 30 CHEERM O=C([O-])c1cccc(/N=C/c2ccccc2Cl)c1 ZINC000004989719 170049811 /nfs/dbraw/zinc/04/98/11/170049811.db2.gz JKQVWQQHYDWSJV-CXUHLZMHSA-N -1 0 259.692 3.789 10 30 CHEERM CC(C)c1ccc(C(=O)/C=C/C(=O)[O-])c(C(C)C)c1 ZINC000072177578 176334285 /nfs/dbraw/zinc/33/42/85/176334285.db2.gz QVDBHBHQEPGTRI-BQYQJAHWSA-N -1 0 260.333 3.757 10 30 CHEERM Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1C ZINC000083295197 260188939 /nfs/dbraw/zinc/18/89/39/260188939.db2.gz DPODLIJMMLESBA-SXGWCWSVSA-N -1 0 270.288 3.668 10 30 CHEERM Cc1ccc(Nc2ccc(CC#N)cc2)c(C(=O)[O-])c1 ZINC000052984386 525323528 /nfs/dbraw/zinc/32/35/28/525323528.db2.gz LCNBHIBRYATNHG-UHFFFAOYSA-N -1 0 266.300 3.503 10 30 CHEERM Cc1cc([N+](=O)[O-])ccc1C=CC(=O)c1sccc1[O-] ZINC000588599269 1119529170 /nfs/dbraw/zinc/52/91/70/1119529170.db2.gz VTTBWNQKFXJLIB-HYXAFXHYSA-N -1 0 289.312 3.566 10 30 CHEERM Cc1ccc(C(=O)[O-])cc1/N=C/c1c[nH]c2ccccc12 ZINC000021002279 171284521 /nfs/dbraw/zinc/28/45/21/171284521.db2.gz KKGAVQZXJLDHCI-VXLYETTFSA-N -1 0 278.311 3.925 10 30 CHEERM CCCCCCCCCCCC(=O)NCCCC(=O)[O-] ZINC000043426946 175040804 /nfs/dbraw/zinc/04/08/04/175040804.db2.gz BIXOTZHITGYMGF-UHFFFAOYSA-N -1 0 285.428 3.888 10 30 CHEERM N#Cc1ccc(OCc2cc(C(=O)[O-])cs2)cc1Cl ZINC000711435145 977547959 /nfs/dbraw/zinc/54/79/59/977547959.db2.gz KPEUKNJALSNGLA-UHFFFAOYSA-N -1 0 293.731 3.550 10 30 CHEERM O=C(/C=C\c1cccc2cnccc12)c1ccc(F)cc1[O-] ZINC000588423118 1118661087 /nfs/dbraw/zinc/66/10/87/1118661087.db2.gz CGULQIJKYCSCME-DAXSKMNVSA-N -1 0 293.297 3.976 10 30 CHEERM O=C(C=Cc1cccc2cnccc12)c1sccc1[O-] ZINC000588599160 1119528970 /nfs/dbraw/zinc/52/89/70/1119528970.db2.gz QZUUFXDJKVPCEH-PLNGDYQASA-N -1 0 281.336 3.898 10 30 CHEERM CCCC[C@@H](O)C#CC#CCCCCCCCCC(=O)[O-] ZINC000003218491 169868977 /nfs/dbraw/zinc/86/89/77/169868977.db2.gz HDDXANWWQUFFQV-QGZVFWFLSA-N -1 0 292.419 3.750 10 30 CHEERM CCc1n[n-]c(=S)n1N=Cc1ccc(C(C)C)cc1 ZINC000035418193 172190609 /nfs/dbraw/zinc/19/06/09/172190609.db2.gz KCWLGXFMAIEIFN-DHDCSXOGSA-N -1 0 274.393 3.509 10 30 CHEERM C=C[C@@H](C)Oc1ccc(/C=C/C(=O)[O-])cc1Br ZINC000062703586 519294149 /nfs/dbraw/zinc/29/41/49/519294149.db2.gz ZPHYASBRSOTESS-VPIOIWJLSA-N -1 0 297.148 3.500 10 30 CHEERM CCCCCCCCCCCC(=O)N(C)CCC(=O)[O-] ZINC000100110771 185704865 /nfs/dbraw/zinc/70/48/65/185704865.db2.gz UNWFFCPRJXMCNV-UHFFFAOYSA-N -1 0 285.428 3.840 10 30 CHEERM O=C([O-])c1cc(NN=Cc2cccs2)ccc1Cl ZINC000005417188 170096714 /nfs/dbraw/zinc/09/67/14/170096714.db2.gz IMESQPDKYTXGCS-VGOFMYFVSA-N -1 0 280.736 3.546 10 30 CHEERM C=C(/C=C/[C@@H](CCC(=O)[O-])C(C)C)CCC(C)=O ZINC000049600236 518581493 /nfs/dbraw/zinc/58/14/93/518581493.db2.gz BPCRVQOBIAIVSF-OWNNVSBGSA-N -1 0 252.354 3.605 10 30 CHEERM C=CCC/C=C/C#CC#CCCCCCCC(=O)[O-] ZINC000031166436 567178975 /nfs/dbraw/zinc/17/89/75/567178975.db2.gz UPWFVAOANYMTSI-AATRIKPKSA-N -1 0 258.361 3.941 10 30 CHEERM CC(=N\c1ccc(C)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000100676757 567913737 /nfs/dbraw/zinc/91/37/37/567913737.db2.gz ITFNOSUDYNTIBX-IBSFTDHZSA-N -1 0 295.342 3.556 10 30 CHEERM Cc1cc(C)c(C2=C([O-])OC3(CCCC3)C2=O)c(C)c1 ZINC000100248116 230391580 /nfs/dbraw/zinc/39/15/80/230391580.db2.gz KKHSXSIVBQMFIP-UHFFFAOYSA-N -1 0 272.344 3.751 10 30 CHEERM Cc1ccc(C([O-])=C(C#N)c2ccc(F)cc2Cl)o1 ZINC000062610175 526241135 /nfs/dbraw/zinc/24/11/35/526241135.db2.gz LMEHEVMEXKKLAS-LLVKDONJSA-N -1 0 277.682 3.871 10 30 CHEERM O=[N+]([O-])c1cccc(/C=N/c2cnc3ccccc3c2)c1[O-] ZINC000004638548 567858438 /nfs/dbraw/zinc/85/84/38/567858438.db2.gz ITFJSDQZJKGZTH-RQZCQDPDSA-N -1 0 293.282 3.599 10 30 CHEERM C=CC(C)(C)CCNc1nc(Cl)c(C(=O)[O-])s1 ZINC000706560794 977353727 /nfs/dbraw/zinc/35/37/27/977353727.db2.gz IMQJCFIHBDIQOX-UHFFFAOYSA-N -1 0 274.773 3.509 10 30 CHEERM CCCCCCCn1nnc(C(=O)[O-])c1-c1ccccc1 ZINC000104781996 186023051 /nfs/dbraw/zinc/02/30/51/186023051.db2.gz SOSOMJCJKUTTMV-UHFFFAOYSA-N -1 0 287.363 3.614 10 30 CHEERM Cc1cccc(C#Cc2ccc(CCC(=O)[O-])cc2)c1C ZINC000045495114 524159257 /nfs/dbraw/zinc/15/92/57/524159257.db2.gz UYXPEAIOIMKVOU-UHFFFAOYSA-N -1 0 278.351 3.720 10 30 CHEERM N#CCCCCOc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000049578640 526444812 /nfs/dbraw/zinc/44/48/12/526444812.db2.gz IEWPSYNWMITVOV-UHFFFAOYSA-N -1 0 288.130 3.764 10 30 CHEERM O=[N+]([O-])c1ccc([O-])c(/C=N/c2nc3ccccc3s2)c1 ZINC000005669774 567859708 /nfs/dbraw/zinc/85/97/08/567859708.db2.gz WSKUZAQVRSHTBT-OVCLIPMQSA-N -1 0 299.311 3.661 10 30 CHEERM CCCCCCCNc1nc(Cl)c(C(=O)[O-])s1 ZINC000703748025 977184739 /nfs/dbraw/zinc/18/47/39/977184739.db2.gz FHLQXCYGKKDDFJ-UHFFFAOYSA-N -1 0 276.789 3.877 10 30 CHEERM CCCCCCCCCN1CC(F)(F)C[C@@H]1C(=O)[O-] ZINC000713587661 977651313 /nfs/dbraw/zinc/65/13/13/977651313.db2.gz RSSSODCXERKIJY-GFCCVEGCSA-N -1 0 277.355 3.531 10 30 CHEERM O=C(/C=C\c1cocn1)c1cc(Cl)c(Cl)cc1[O-] ZINC000588594553 1119502252 /nfs/dbraw/zinc/50/22/52/1119502252.db2.gz ZAIIXEQFVFGBFH-UPHRSURJSA-N -1 0 284.098 3.583 10 30 CHEERM Cn1cc(/C=N/c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000039248931 184544953 /nfs/dbraw/zinc/54/49/53/184544953.db2.gz LIWVLPBEBVREDV-VCHYOVAHSA-N -1 0 278.311 3.627 10 30 CHEERM O=C([O-])CCCCC(=NNc1ccccc1)c1ccccn1 ZINC000035548979 172256606 /nfs/dbraw/zinc/25/66/06/172256606.db2.gz RUXZNQAFIDACGZ-SILNSSARSA-N -1 0 297.358 3.543 10 30 CHEERM [O-]/N=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100478485 230392065 /nfs/dbraw/zinc/39/20/65/230392065.db2.gz SHNIRXYDMJCBIS-XRVIQIRUSA-N -1 0 257.133 3.532 10 30 CHEERM N#C[N-]C(=S)SCc1c(Cl)cccc1Cl ZINC000095934338 185033306 /nfs/dbraw/zinc/03/33/06/185033306.db2.gz SPGUFIBTGCMKRJ-UHFFFAOYSA-N -1 0 277.201 3.993 10 30 CHEERM C=CCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)[O-] ZINC000035662878 172341007 /nfs/dbraw/zinc/34/10/07/172341007.db2.gz DTRXWNXUIXNBDV-ONEGZZNKSA-N -1 0 273.115 3.656 10 30 CHEERM C=CCCC(C)(C)CNc1ncc(C(=O)[O-])cc1Cl ZINC000703989386 977213404 /nfs/dbraw/zinc/21/34/04/977213404.db2.gz KMIIDCNOGSFMOE-UHFFFAOYSA-N -1 0 282.771 3.838 10 30 CHEERM Cc1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)s1 ZINC000004920114 170041116 /nfs/dbraw/zinc/04/11/16/170041116.db2.gz VUAUGKILKHZLDI-VIZOYTHASA-N -1 0 294.763 3.854 10 30 CHEERM Cc1c(/N=C/c2c[nH]c3ccccc23)cccc1C(=O)[O-] ZINC000021002281 171284565 /nfs/dbraw/zinc/28/45/65/171284565.db2.gz FKDUOWHRQIWULA-GIJQJNRQSA-N -1 0 278.311 3.925 10 30 CHEERM N#Cc1ccc(-c2cc(Cl)ccc2Cl)[n-]c1=O ZINC000043395174 175035748 /nfs/dbraw/zinc/03/57/48/175035748.db2.gz WDXPZQSUIXKYQJ-UHFFFAOYSA-N -1 0 265.099 3.633 10 30 CHEERM CCCCCCCCCCN1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713613736 977653749 /nfs/dbraw/zinc/65/37/49/977653749.db2.gz BPKMODVVBJLTMR-ZDUSSCGKSA-N -1 0 291.382 3.921 10 30 CHEERM Cc1cc(C)cc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000008656681 170344333 /nfs/dbraw/zinc/34/43/33/170344333.db2.gz ONGGLRPGYSKLST-SXGWCWSVSA-N -1 0 270.288 3.668 10 30 CHEERM C=CCN(CC=C)c1cccc(Cl)c1/C=C/C(=O)[O-] ZINC000020526892 171240227 /nfs/dbraw/zinc/24/02/27/171240227.db2.gz PJEYODDXABWRQU-CMDGGOBGSA-N -1 0 277.751 3.616 10 30 CHEERM CCc1ccc(C=Nn2c(=S)[n-]nc2C(C)C)cc1 ZINC000035456210 172206854 /nfs/dbraw/zinc/20/68/54/172206854.db2.gz MOKODLYGAAZICX-DHDCSXOGSA-N -1 0 274.393 3.509 10 30 CHEERM Cn1cc(/C=N/c2ccccc2C(=O)[O-])c2ccccc21 ZINC000040570701 174338622 /nfs/dbraw/zinc/33/86/22/174338622.db2.gz CJPZFDFBQYQAML-VCHYOVAHSA-N -1 0 278.311 3.627 10 30 CHEERM C=C[C@H](C)Oc1ccc(/C=C/C(=O)[O-])cc1Br ZINC000062703585 519300850 /nfs/dbraw/zinc/30/08/50/519300850.db2.gz ZPHYASBRSOTESS-IWGCBNPKSA-N -1 0 297.148 3.500 10 30 CHEERM O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)c([O-])c1 ZINC000104998132 186037775 /nfs/dbraw/zinc/03/77/75/186037775.db2.gz DUTDYHYHQQSOOT-RQZCQDPDSA-N -1 0 281.271 3.532 10 30 CHEERM Cc1[nH]c2ccccc2c1C=NNc1cccc(C(=O)[O-])c1 ZINC000004923247 170041546 /nfs/dbraw/zinc/04/15/46/170041546.db2.gz RXBGKSWOEJIJHG-VCHYOVAHSA-N -1 0 293.326 3.621 10 30 CHEERM O=C([O-])c1ccc(Cl)c(NCC#Cc2ccccc2)c1 ZINC000020879372 171277868 /nfs/dbraw/zinc/27/78/68/171277868.db2.gz KLAYOKKGEMMVQD-UHFFFAOYSA-N -1 0 285.730 3.502 10 30 CHEERM CCCCc1n[n-]c(=S)n1N=Cc1ccc(CC)cc1 ZINC000035418389 172190397 /nfs/dbraw/zinc/19/03/97/172190397.db2.gz HVAXQUNMWXRMCJ-WJDWOHSUSA-N -1 0 288.420 3.728 10 30 CHEERM CCCCc1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000035418338 172190400 /nfs/dbraw/zinc/19/04/00/172190400.db2.gz UKYBYRDOHIVITF-DHDCSXOGSA-N -1 0 294.811 3.819 10 30 CHEERM Cn1cc(/C=N/c2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000040570698 174338289 /nfs/dbraw/zinc/33/82/89/174338289.db2.gz DLKDAUAZICJGTI-VCHYOVAHSA-N -1 0 278.311 3.627 10 30 CHEERM N#Cc1ccc(-c2ccc(-c3ccccc3)cc2)[n-]c1=O ZINC000043395172 175035711 /nfs/dbraw/zinc/03/57/11/175035711.db2.gz ISPHBKXXZGTVJT-UHFFFAOYSA-N -1 0 272.307 3.581 10 30 CHEERM C=C1CC[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1/C=C/C(C)=O ZINC000098214429 567911559 /nfs/dbraw/zinc/91/15/59/567911559.db2.gz BQLIBSZGTNAGNT-QVGFQRARSA-N -1 0 290.403 3.995 10 30 CHEERM N#Cc1cc(NCc2cccc(C(=O)[O-])c2)ccc1Cl ZINC000709746464 977469030 /nfs/dbraw/zinc/46/90/30/977469030.db2.gz PZIKFQIBTBIQLN-UHFFFAOYSA-N -1 0 286.718 3.522 10 30 CHEERM CSc1ccc(C=NNc2cccc(C(=O)[O-])c2)cc1 ZINC000005163322 170072637 /nfs/dbraw/zinc/07/26/37/170072637.db2.gz OMFCAHNZXJTJSI-MHWRWJLKSA-N -1 0 286.356 3.553 10 30 CHEERM CC(C)c1n[n-]c(=S)n1N=Cc1ccccc1Cl ZINC000035456055 172206890 /nfs/dbraw/zinc/20/68/90/172206890.db2.gz IXVXEPLXZARODE-AUWJEWJLSA-N -1 0 280.784 3.600 10 30 CHEERM