smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(Cc1ccc(C(=O)[O-])cc1Br)C(C)C ZINC000383671263 971887039 /nfs/dbraw/zinc/88/70/39/971887039.db2.gz VXUOSRQXIFHLSH-UHFFFAOYSA-N -1 0 312.207 3.544 10 30 DHEERM CC1CC(C(=O)[N-]S(=O)(=O)c2c(Cl)cccc2Cl)C1 ZINC000084844358 1019287558 /nfs/dbraw/zinc/28/75/58/1019287558.db2.gz NKHOQAVLRKDHIU-UHFFFAOYSA-N -1 0 322.213 3.685 10 30 DHEERM COc1ccccc1C(C)=NNc1ccc(Cl)c(C(=O)[O-])c1 ZINC000004928031 181174190 /nfs/dbraw/zinc/17/41/90/181174190.db2.gz KAEBKUXULYCHRL-VCHYOVAHSA-N -1 0 318.760 3.883 10 30 DHEERM Clc1ccc2nc3[n-]c(NN=Cc4ccccc4)nnc-3c2c1 ZINC000040827507 183138641 /nfs/dbraw/zinc/13/86/41/183138641.db2.gz AXFPZPRJSPBMKU-GIJQJNRQSA-N -1 0 322.759 3.606 10 30 DHEERM CC(C)(C(=O)[O-])[C@@H]1CCCN(c2cccc(Cl)c2C#N)C1 ZINC000134985092 958872061 /nfs/dbraw/zinc/87/20/61/958872061.db2.gz BCZKUERBKKSOIM-LLVKDONJSA-N -1 0 306.793 3.539 10 30 DHEERM N#Cc1ccc(Cl)cc1Oc1nc(Cl)c(C(=O)[O-])s1 ZINC000311582569 963492460 /nfs/dbraw/zinc/49/24/60/963492460.db2.gz DFAIESLXSVDGDK-UHFFFAOYSA-N -1 0 315.137 3.812 10 30 DHEERM Cc1cc(C#N)ccc1COc1ccc(Cl)cc1C(=O)[O-] ZINC000165105699 959272061 /nfs/dbraw/zinc/27/20/61/959272061.db2.gz HURLNEBHGSYDTR-UHFFFAOYSA-N -1 0 301.729 3.797 10 30 DHEERM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)C1CC(C)C1 ZINC000084844124 1020219845 /nfs/dbraw/zinc/21/98/45/1020219845.db2.gz FFYRLXSZVPUJJW-UHFFFAOYSA-N -1 0 323.458 3.984 10 30 DHEERM O=C([N-]S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076755636 1040653248 /nfs/dbraw/zinc/65/32/48/1040653248.db2.gz MYXVMQISRLTYMS-CABCVRRESA-N -1 0 307.415 3.548 10 30 DHEERM O=C([O-])CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1 ZINC000072118613 191039136 /nfs/dbraw/zinc/03/91/36/191039136.db2.gz GCWBKYDSSJIRNJ-UHFFFAOYSA-N -1 0 320.175 3.805 10 30 DHEERM O=C([O-])c1cccc(/N=C/c2ccc(Br)cc2)c1 ZINC000005670987 181270218 /nfs/dbraw/zinc/27/02/18/181270218.db2.gz KEBJBWOOARLMOD-CXUHLZMHSA-N -1 0 304.143 3.898 10 30 DHEERM C[Si](C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000194969985 201318736 /nfs/dbraw/zinc/31/87/36/201318736.db2.gz QQFALZYARHMPPJ-FMIVXFBMSA-N -1 0 324.452 3.826 10 30 DHEERM CCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])[O-] ZINC000137501500 717151430 /nfs/dbraw/zinc/15/14/30/717151430.db2.gz FMQNBKMHIGSQHG-UHFFFAOYSA-O -1 0 324.422 3.703 10 30 DHEERM COc1cccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])c1O ZINC000073635048 525762348 /nfs/dbraw/zinc/76/23/48/525762348.db2.gz RDYLQCRXTZJACK-FNORWQNLSA-N -1 0 304.729 3.656 10 30 DHEERM CC(C)(C(=O)[O-])[C@H]1CCCN(c2cccc(Cl)c2C#N)C1 ZINC000134985113 958873082 /nfs/dbraw/zinc/87/30/82/958873082.db2.gz BCZKUERBKKSOIM-NSHDSACASA-N -1 0 306.793 3.539 10 30 DHEERM O=C([N-]S(=O)(=O)c1ccccc1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000076755638 1040656891 /nfs/dbraw/zinc/65/68/91/1040656891.db2.gz MYXVMQISRLTYMS-LSDHHAIUSA-N -1 0 307.415 3.548 10 30 DHEERM CCCCC[C@H](O)C#CC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903198 184142300 /nfs/dbraw/zinc/14/23/00/184142300.db2.gz CSDUHORRDVJALD-ROUUACIJSA-N -1 0 324.461 3.952 10 30 DHEERM O=C([O-])CS/C(N=Nc1ccccc1)=N/Nc1ccccc1 ZINC000071405163 331922112 /nfs/dbraw/zinc/92/21/12/331922112.db2.gz QZHHISPOFRTNPV-RZBFYTONSA-N -1 0 314.370 3.971 10 30 DHEERM CCC(=O)/C=C/C=C/C=C/[C@H](O)CCCCCCCC(=O)[O-] ZINC000014500213 571711132 /nfs/dbraw/zinc/71/11/32/571711132.db2.gz FCCFXOHVERVHQR-QSRXJWJBSA-N -1 0 308.418 3.810 10 30 endogenous,in-man DHEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000076756492 1013853474 /nfs/dbraw/zinc/85/34/74/1013853474.db2.gz STKILOHNTLQHBH-LSDHHAIUSA-N -1 0 321.442 3.857 10 30 DHEERM C=CC1CCN(C(=O)c2ccc(Cl)c(Cl)c2[O-])CC1 ZINC000111632349 334350189 /nfs/dbraw/zinc/35/01/89/334350189.db2.gz DCINQYVDUXYNOF-UHFFFAOYSA-N -1 0 300.185 3.737 10 30 DHEERM CCC(CC)[C@](O)(/C=C/c1cccc(C(=O)[O-])c1)C1(C#N)CC1 ZINC000584597397 337374449 /nfs/dbraw/zinc/37/44/49/337374449.db2.gz KZYNDHUSIPMTSW-CSHXORCISA-N -1 0 313.397 3.869 10 30 DHEERM CCC(CC)[C@@](O)(/C=C/c1ccccc1C(=O)[O-])C1(C#N)CC1 ZINC000584597613 337374473 /nfs/dbraw/zinc/37/44/73/337374473.db2.gz WZURCZFYGSJDJG-YXBWYFRISA-N -1 0 313.397 3.869 10 30 DHEERM CC(C)Sc1sc(C(=O)[O-])c(Br)c1C#N ZINC000584631041 337376816 /nfs/dbraw/zinc/37/68/16/337376816.db2.gz MYLUEIKFJPEFRI-UHFFFAOYSA-N -1 0 306.206 3.581 10 30 DHEERM C=CCC[C@H](NC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)[O-] ZINC000262829557 341531108 /nfs/dbraw/zinc/53/11/08/341531108.db2.gz FSPOZIUDVYLXKD-LBPRGKRZSA-N -1 0 321.760 3.544 10 30 DHEERM O=C([O-])[C@@H](Cc1ccc(O)cc1)/N=C/c1cccc2ccccc12 ZINC000028617163 563432157 /nfs/dbraw/zinc/43/21/57/563432157.db2.gz PKXIJIVDKOINRZ-DBRLUCFCSA-N -1 0 319.360 3.660 10 30 DHEERM O=C([O-])Cc1ccc(N=Cc2c(O)ccc3ccccc32)cc1 ZINC000261187582 961378786 /nfs/dbraw/zinc/37/87/86/961378786.db2.gz XYJBNYLLKQYTLY-UHFFFAOYSA-N -1 0 305.333 3.923 10 30 DHEERM O=C([N-]S(=O)(=O)c1ccccc1)[C@H]1C[C@H]1C1CCCCC1 ZINC000076755640 1040656502 /nfs/dbraw/zinc/65/65/02/1040656502.db2.gz MYXVMQISRLTYMS-GJZGRUSLSA-N -1 0 307.415 3.548 10 30 DHEERM Cc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C2CCCCC2)c1 ZINC000076760061 1040765460 /nfs/dbraw/zinc/76/54/60/1040765460.db2.gz QKTUQZGELODGMG-HOTGVXAUSA-N -1 0 321.442 3.857 10 30 DHEERM O=C([O-])COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1 ZINC000073161492 191286808 /nfs/dbraw/zinc/28/68/08/191286808.db2.gz LROYLZZPNSRGAA-UHFFFAOYSA-N -1 0 321.159 3.857 10 30 DHEERM N#Cc1cccc(Oc2cc(Br)ccc2C(=O)[O-])c1 ZINC000036670556 182834947 /nfs/dbraw/zinc/83/49/47/182834947.db2.gz DWTNRZYJCPSCDK-UHFFFAOYSA-N -1 0 318.126 3.811 10 30 DHEERM CCCCC[C@@H](O)C#CC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903200 184142550 /nfs/dbraw/zinc/14/25/50/184142550.db2.gz CSDUHORRDVJALD-ZWKOTPCHSA-N -1 0 324.461 3.952 10 30 DHEERM Cc1ccc(OCC(=O)[O-])c(C#Cc2ccccc2Cl)c1 ZINC000073162554 191286788 /nfs/dbraw/zinc/28/67/88/191286788.db2.gz LGRNLUDCAMAJQH-UHFFFAOYSA-N -1 0 300.741 3.512 10 30 DHEERM O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc(Br)cc2)c1 ZINC000083328170 185221993 /nfs/dbraw/zinc/22/19/93/185221993.db2.gz HIGVOCZOUAOLPM-NVNXTCNLSA-N -1 0 321.130 3.814 10 30 DHEERM CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(OC)cc2)cc1 ZINC000073160534 191286795 /nfs/dbraw/zinc/28/67/95/191286795.db2.gz IKEHFNOEDRBSBK-KRWDZBQOSA-N -1 0 324.376 3.856 10 30 DHEERM O=C([O-])CCC(=NNc1cccc2cccnc21)c1ccccc1 ZINC000005515140 181252440 /nfs/dbraw/zinc/25/24/40/181252440.db2.gz CAXSNDZFCSHQRY-LTGZKZEYSA-N -1 0 319.364 3.916 10 30 DHEERM C=C[C@H](Nc1ccc2cc(Br)ccc2c1)C(=O)[O-] ZINC000385351712 971996070 /nfs/dbraw/zinc/99/60/70/971996070.db2.gz QLYXMOSANLAQEC-ZDUSSCGKSA-N -1 0 306.159 3.653 10 30 DHEERM Cc1cc(C#N)ccc1COc1cc(Cl)ccc1C(=O)[O-] ZINC000165105448 959271263 /nfs/dbraw/zinc/27/12/63/959271263.db2.gz DVSIMLVGCRHJMD-UHFFFAOYSA-N -1 0 301.729 3.797 10 30 DHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@H]1C[C@H]1C1CCCCC1 ZINC000076756771 1013853511 /nfs/dbraw/zinc/85/35/11/1013853511.db2.gz RZQWATVKCRPNLF-RYUDHWBXSA-N -1 0 313.444 3.610 10 30 DHEERM CC#C[C@@H](CC(=O)[O-])c1ccc(OCCc2ccccc2)cc1 ZINC000073220069 191294590 /nfs/dbraw/zinc/29/45/90/191294590.db2.gz LENHHWRYAIPKFM-SFHVURJKSA-N -1 0 308.377 3.890 10 30 DHEERM COc1ccc2ccccc2c1C=NNc1ccc(C(=O)[O-])cc1 ZINC000005661941 181268812 /nfs/dbraw/zinc/26/88/12/181268812.db2.gz ZGIUVPRMHJLHMP-UDWIEESQSA-N -1 0 320.348 3.993 10 30 DHEERM C=CCC[C@@H](NC(=O)c1oc2c(cccc2Cl)c1C)C(=O)[O-] ZINC000262977467 337622727 /nfs/dbraw/zinc/62/27/27/337622727.db2.gz TYNIYOXFMPMOSX-GFCCVEGCSA-N -1 0 321.760 3.544 10 30 DHEERM CC1CC(C(=O)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000084844020 1020220264 /nfs/dbraw/zinc/22/02/64/1020220264.db2.gz PESWAIVFMSSJKV-UHFFFAOYSA-N -1 0 322.213 3.685 10 30 DHEERM CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(OC)c2)cc1 ZINC000073224155 191296119 /nfs/dbraw/zinc/29/61/19/191296119.db2.gz IBHBAEYSGFZPIC-KRWDZBQOSA-N -1 0 324.376 3.856 10 30 DHEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076756485 331673227 /nfs/dbraw/zinc/67/32/27/331673227.db2.gz STKILOHNTLQHBH-HUUCEWRRSA-N -1 0 321.442 3.857 10 30 DHEERM C=CCC[C@@H](NC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)[O-] ZINC000262829555 341531193 /nfs/dbraw/zinc/53/11/93/341531193.db2.gz FSPOZIUDVYLXKD-GFCCVEGCSA-N -1 0 321.760 3.544 10 30 DHEERM CC(=NNc1ccc(C)c(C)c1)/C(=N\[O-])C(=O)Nc1ccccc1 ZINC000100688070 563552668 /nfs/dbraw/zinc/55/26/68/563552668.db2.gz ZVYZSVAMWZTTKH-GANJHHLJSA-N -1 0 324.384 3.560 10 30 DHEERM O=C([N-]S(=O)(=O)c1ccccc1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076755634 1040651018 /nfs/dbraw/zinc/65/10/18/1040651018.db2.gz MYXVMQISRLTYMS-HUUCEWRRSA-N -1 0 307.415 3.548 10 30 DHEERM O=C([O-])c1cc(NN=Cc2c[nH]c3ccccc23)ccc1Cl ZINC000004926786 181173695 /nfs/dbraw/zinc/17/36/95/181173695.db2.gz PAJNKOSCHOIXQH-DJKKODMXSA-N -1 0 313.744 3.966 10 30 DHEERM CC(=Nn1c(-c2ccccc2)n[n-]c1=S)c1ccc(O)cc1 ZINC000005223308 181218383 /nfs/dbraw/zinc/21/83/83/181218383.db2.gz IHGMKUFARNMNGS-YBFXNURJSA-N -1 0 310.382 3.586 10 30 DHEERM C=CC[C@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccc(C)cc1 ZINC000064873789 184305414 /nfs/dbraw/zinc/30/54/14/184305414.db2.gz UTZRHLZKXSCTPW-HXUWFJFHSA-N -1 0 321.376 3.507 10 30 DHEERM N#CC1([C@](O)(/C=C/c2ccccc2C(=O)[O-])c2ccccc2)CC1 ZINC000584597229 337374297 /nfs/dbraw/zinc/37/42/97/337374297.db2.gz DWDMPCCKLGCYER-CFGKVWFZSA-N -1 0 319.360 3.590 10 30 DHEERM CCC(CC)[C@](O)(/C=C/c1ccccc1C(=O)[O-])C1(C#N)CC1 ZINC000584597612 337374494 /nfs/dbraw/zinc/37/44/94/337374494.db2.gz WZURCZFYGSJDJG-JBVUFVISSA-N -1 0 313.397 3.869 10 30 DHEERM CCC(CC)[C@@](O)(/C=C/c1ccc(C(=O)[O-])cc1)C1(C#N)CC1 ZINC000584598183 337374527 /nfs/dbraw/zinc/37/45/27/337374527.db2.gz MNGSEHRXMJFEFL-YXBWYFRISA-N -1 0 313.397 3.869 10 30 DHEERM Cc1ccc(C(=O)[O-])cc1OCc1ccc(C#N)cc1Cl ZINC000162512206 959217310 /nfs/dbraw/zinc/21/73/10/959217310.db2.gz RFKMLZHVVHEHRF-UHFFFAOYSA-N -1 0 301.729 3.797 10 30 DHEERM O=C([O-])C(Cl)=C(Cl)C=NNc1ccc(F)c(Cl)c1 ZINC000083325948 185222254 /nfs/dbraw/zinc/22/22/54/185222254.db2.gz PMFGJGLWOAQEMP-CPSLDKPASA-N -1 0 311.527 3.651 10 30 DHEERM O=C([O-])c1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1 ZINC000004924416 181173743 /nfs/dbraw/zinc/17/37/43/181173743.db2.gz MGNKAYVHQXZEJO-DJKKODMXSA-N -1 0 308.259 3.850 10 30 DHEERM O=C1C(=O)C(CCCc2ccc(O)cc2)=C([O-])c2ccccc21 ZINC000584615825 337372704 /nfs/dbraw/zinc/37/27/04/337372704.db2.gz IFZDINQDKXQWPI-UHFFFAOYSA-N -1 0 308.333 3.606 10 30 DHEERM CC(=N\c1ccc(Cl)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000100676768 563552716 /nfs/dbraw/zinc/55/27/16/563552716.db2.gz PHPDKCDTDGBVEY-USYSLJQJSA-N -1 0 315.760 3.901 10 30 DHEERM Cc1ccc(OCc2ccc(C#N)cc2Cl)c(C(=O)[O-])c1 ZINC000162512026 959217144 /nfs/dbraw/zinc/21/71/44/959217144.db2.gz NZHDXKYLBKEXNS-UHFFFAOYSA-N -1 0 301.729 3.797 10 30 DHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C2CCCCC2)cc1 ZINC000076756132 1013853505 /nfs/dbraw/zinc/85/35/05/1013853505.db2.gz HRRWVXIHWLMRJX-HOTGVXAUSA-N -1 0 321.442 3.857 10 30 DHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CCCCC2)cc1 ZINC000076756127 1013852913 /nfs/dbraw/zinc/85/29/13/1013852913.db2.gz HRRWVXIHWLMRJX-CVEARBPZSA-N -1 0 321.442 3.857 10 30 DHEERM Cc1ccc(NN=C(CCCCC(=O)[O-])c2ccccn2)cc1 ZINC000008550195 181563062 /nfs/dbraw/zinc/56/30/62/181563062.db2.gz BMVJPCHIZHZLEM-FXBPSFAMSA-N -1 0 311.385 3.851 10 30 DHEERM S=c1[n-]nc(-c2ccco2)n1N=Cc1cccc(Cl)c1 ZINC000015986625 182028012 /nfs/dbraw/zinc/02/80/12/182028012.db2.gz QIHKXJMAMVEEJC-NVNXTCNLSA-N -1 0 304.762 3.736 10 30 DHEERM CCC(CC)[C@@](O)(/C=C/c1cccc(C(=O)[O-])c1)C1(C#N)CC1 ZINC000584597405 337374455 /nfs/dbraw/zinc/37/44/55/337374455.db2.gz KZYNDHUSIPMTSW-SGQUHAKNSA-N -1 0 313.397 3.869 10 30 DHEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076756489 1013852881 /nfs/dbraw/zinc/85/28/81/1013852881.db2.gz STKILOHNTLQHBH-CABCVRRESA-N -1 0 321.442 3.857 10 30 DHEERM CC#C[C@H](CC(=O)[O-])c1ccc(OCCc2ccccc2)cc1 ZINC000073220071 191294748 /nfs/dbraw/zinc/29/47/48/191294748.db2.gz LENHHWRYAIPKFM-GOSISDBHSA-N -1 0 308.377 3.890 10 30 DHEERM C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000004747066 181146953 /nfs/dbraw/zinc/14/69/53/181146953.db2.gz XVGDQPCIRYTQHC-ZETCQYMHSA-N -1 0 317.204 3.697 10 30 DHEERM CCCS/C(=N\[O-])C(=O)c1ccc(Br)cc1 ZINC000029408991 182564515 /nfs/dbraw/zinc/56/45/15/182564515.db2.gz QBHDMUVYUBZBEJ-QBFSEMIESA-N -1 0 302.193 3.563 10 30 DHEERM CC(C)(CF)[C@@](F)(C(=O)[O-])C(F)(C(F)(F)F)C(F)(F)F ZINC000103825637 193960176 /nfs/dbraw/zinc/96/01/76/193960176.db2.gz STLKLABDLDDFOV-LURJTMIESA-N -1 0 320.151 3.608 10 30 DHEERM Cc1c(C(=O)[O-])oc2c1C(=NNc1ccc(F)cc1)CCC2 ZINC000040823913 183137808 /nfs/dbraw/zinc/13/78/08/183137808.db2.gz YNOVNJUEJHQNHV-XDHOZWIPSA-N -1 0 302.305 3.578 10 30 DHEERM CCCCC[C@@H](O)C#CC[C@@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903196 184142232 /nfs/dbraw/zinc/14/22/32/184142232.db2.gz CSDUHORRDVJALD-QZTJIDSGSA-N -1 0 324.461 3.952 10 30 DHEERM CCc1nc(SCc2cccc3ccccc32)[n-]c(=O)c1C#N ZINC000005238889 181220541 /nfs/dbraw/zinc/22/05/41/181220541.db2.gz OLJZPFJCKGZBBH-UHFFFAOYSA-N -1 0 321.405 3.649 10 30 DHEERM COc1ccc2ccccc2c1C=NNc1cccc(C(=O)[O-])c1 ZINC000005781580 181283770 /nfs/dbraw/zinc/28/37/70/181283770.db2.gz XWQDEPCVHPKUGH-UDWIEESQSA-N -1 0 320.348 3.993 10 30 DHEERM N#CCc1ccc(Nc2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000021715291 182284950 /nfs/dbraw/zinc/28/49/50/182284950.db2.gz TZTDQYYJFMAHRA-UHFFFAOYSA-N -1 0 303.321 3.743 10 30 DHEERM CCCCC[C@H](O)C#CC[C@@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903194 184142489 /nfs/dbraw/zinc/14/24/89/184142489.db2.gz CSDUHORRDVJALD-MSOLQXFVSA-N -1 0 324.461 3.952 10 30 DHEERM Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000076756494 331673322 /nfs/dbraw/zinc/67/33/22/331673322.db2.gz STKILOHNTLQHBH-GJZGRUSLSA-N -1 0 321.442 3.857 10 30 DHEERM O=c1[n-][nH]c(=O)c2cccc(N=Cc3cccc4ccccc34)c12 ZINC000000051044 563211925 /nfs/dbraw/zinc/21/19/25/563211925.db2.gz KOEZSNLSIZIVCS-RGVLZGJSSA-N -1 0 315.332 3.533 10 30 DHEERM CC(CCC(=O)[O-])N=Nc1nc(Cl)c(Cl)cc1Cl ZINC001088719274 982923188 /nfs/dbraw/zinc/92/31/88/982923188.db2.gz KKKCMFAKYBNTIJ-UHFFFAOYSA-N -1 0 310.568 3.694 10 30 DHEERM Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCCC2)c1 ZINC000076760057 1040765008 /nfs/dbraw/zinc/76/50/08/1040765008.db2.gz QKTUQZGELODGMG-JKSUJKDBSA-N -1 0 321.442 3.857 10 30 DHEERM O=C([O-])COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1 ZINC000073195724 191290425 /nfs/dbraw/zinc/29/04/25/191290425.db2.gz DYRXWAGCWNNQIA-UHFFFAOYSA-N -1 0 321.159 3.857 10 30 DHEERM O=C([O-])COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000005428958 181242811 /nfs/dbraw/zinc/24/28/11/181242811.db2.gz VHEONRIOSZXIEK-XCVCLJGOSA-N -1 0 316.740 3.700 10 30 DHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000076756764 331673339 /nfs/dbraw/zinc/67/33/39/331673339.db2.gz RZQWATVKCRPNLF-VXGBXAGGSA-N -1 0 313.444 3.610 10 30 DHEERM O=C(NO)/C(CCCCCCc1ccc2ccccc2c1)=N/[O-] ZINC000584652450 337381094 /nfs/dbraw/zinc/38/10/94/337381094.db2.gz UBDPAFGUUQAJAW-HTXNQAPBSA-N -1 0 314.385 3.668 10 30 DHEERM O=C([O-])C(CC(=O)c1ccc(Cl)cc1)=Nc1ccccc1 ZINC000033373285 527543103 /nfs/dbraw/zinc/54/31/03/527543103.db2.gz FQFLCQVSFQKDSJ-UVTDQMKNSA-N -1 0 301.729 3.603 10 30 DHEERM Cc1sc(C(=O)[O-])cc1COc1cc(Cl)cc(C#N)c1 ZINC000312926155 963605661 /nfs/dbraw/zinc/60/56/61/963605661.db2.gz DHMUIOQBDWKFIM-UHFFFAOYSA-N -1 0 307.758 3.859 10 30 DHEERM N#Cc1c(Cl)cccc1NC(=O)c1cc(Cl)ccc1[O-] ZINC000090562664 185303672 /nfs/dbraw/zinc/30/36/72/185303672.db2.gz KWGQYWPPGQFDHW-UHFFFAOYSA-N -1 0 307.136 3.823 10 30 DHEERM O=C([O-])c1ccc(NN=Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000004919088 181172863 /nfs/dbraw/zinc/17/28/63/181172863.db2.gz LSYTXSVHHDVOFU-DJKKODMXSA-N -1 0 308.259 3.850 10 30 DHEERM CCCCCCCc1ccc([C@@H]2N[C@H](C(=O)[O-])CS2)cc1 ZINC000043911247 183389222 /nfs/dbraw/zinc/38/92/22/183389222.db2.gz TUQUHRCLBNPXKK-JKSUJKDBSA-N -1 0 307.459 3.988 10 30 DHEERM O=C1C(=O)C(CSC2CCCCC2)=C([O-])c2ccccc21 ZINC000584615406 337372832 /nfs/dbraw/zinc/37/28/32/337372832.db2.gz GHPOOZPVQKVMGU-UHFFFAOYSA-N -1 0 302.395 3.944 10 30 DHEERM Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C2CCCCC2)c1 ZINC000076760048 1040767515 /nfs/dbraw/zinc/76/75/15/1040767515.db2.gz QKTUQZGELODGMG-HZPDHXFCSA-N -1 0 321.442 3.857 10 30 DHEERM O=C([O-])COc1ccc(Cl)cc1C#Cc1ccccc1Cl ZINC000073157421 191285898 /nfs/dbraw/zinc/28/58/98/191285898.db2.gz NGRYMSSTVUZJNN-UHFFFAOYSA-N -1 0 321.159 3.857 10 30 DHEERM C=C(Cl)COc1ccc(/C=C/C(=O)[O-])cc1Br ZINC000062703667 184248081 /nfs/dbraw/zinc/24/80/81/184248081.db2.gz CSIZGQSTOSIZCQ-HWKANZROSA-N -1 0 317.566 3.678 10 30 DHEERM CCC(CC)[C@](O)(/C=C/c1ccc(C(=O)[O-])cc1)C1(C#N)CC1 ZINC000584598182 337374624 /nfs/dbraw/zinc/37/46/24/337374624.db2.gz MNGSEHRXMJFEFL-JBVUFVISSA-N -1 0 313.397 3.869 10 30 DHEERM C=C1C[C@]23C[C@H]1[C@@H](O)C=C2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000014485815 563556207 /nfs/dbraw/zinc/55/62/07/563556207.db2.gz YKLRBAUBANVECM-SUIOEDAWSA-N -1 0 316.441 3.931 10 30 biogenic DHEERM N#Cc1ccc(Br)cc1Oc1cccc(C(=O)[O-])c1 ZINC000125128599 958551014 /nfs/dbraw/zinc/55/10/14/958551014.db2.gz LAHZHSTZIIIFDO-UHFFFAOYSA-N -1 0 318.126 3.811 10 30 DHEERM N#Cc1sc(Oc2ccc(C(=O)[O-])cc2Cl)nc1Cl ZINC000312121592 963537121 /nfs/dbraw/zinc/53/71/21/963537121.db2.gz VOFUOTFFAJYQJS-UHFFFAOYSA-N -1 0 315.137 3.812 10 30 DHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000076756769 1013852937 /nfs/dbraw/zinc/85/29/37/1013852937.db2.gz RZQWATVKCRPNLF-NWDGAFQWSA-N -1 0 313.444 3.610 10 30 DHEERM O=C([O-])c1ccc(NN=Cc2ccc(OC(F)(F)F)cc2)cc1 ZINC000003909579 181057557 /nfs/dbraw/zinc/05/75/57/181057557.db2.gz GTOUTESKGQDMMZ-DJKKODMXSA-N -1 0 324.258 3.729 10 30 DHEERM CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C([O-])=C1C(=O)CCCC1=O ZINC000016041165 182030457 /nfs/dbraw/zinc/03/04/57/182030457.db2.gz YBVGIZYVJKEWSI-MADCSZMMSA-N -1 0 303.185 3.712 10 30 DHEERM CCc1ccc(NN=C(C)/C(=N\[O-])C(=O)Nc2ccccc2)cc1 ZINC000100688069 193802877 /nfs/dbraw/zinc/80/28/77/193802877.db2.gz DKLBCCHFCFSRSS-VFPVYGPPSA-N -1 0 324.384 3.506 10 30 DHEERM O=C([O-])COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 ZINC000033378836 527617297 /nfs/dbraw/zinc/61/72/97/527617297.db2.gz VHEONRIOSZXIEK-KMKOMSMNSA-N -1 0 316.740 3.700 10 30 DHEERM Cc1cc(OCc2ccc(C#N)cc2Cl)c(C(=O)[O-])s1 ZINC000162513464 959217489 /nfs/dbraw/zinc/21/74/89/959217489.db2.gz VZVRFVBKKPKNJQ-UHFFFAOYSA-N -1 0 307.758 3.859 10 30 DHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCCC2)cc1 ZINC000076756130 1013852685 /nfs/dbraw/zinc/85/26/85/1013852685.db2.gz HRRWVXIHWLMRJX-JKSUJKDBSA-N -1 0 321.442 3.857 10 30 DHEERM C=C[C@@](C)(OC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000004655056 181132660 /nfs/dbraw/zinc/13/26/60/181132660.db2.gz KTXGWKXVQGCPAR-GFCCVEGCSA-N -1 0 304.129 3.571 10 30 in-vitro DHEERM C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000004747067 181146722 /nfs/dbraw/zinc/14/67/22/181146722.db2.gz XVGDQPCIRYTQHC-SSDOTTSWSA-N -1 0 317.204 3.697 10 30 DHEERM N#Cc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1Br ZINC000228286853 960008338 /nfs/dbraw/zinc/00/83/38/960008338.db2.gz VXGNGNPUOXBXNZ-UHFFFAOYSA-N -1 0 318.126 3.811 10 30 DHEERM C=C[C@](C)(OC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000004655057 181132924 /nfs/dbraw/zinc/13/29/24/181132924.db2.gz KTXGWKXVQGCPAR-LBPRGKRZSA-N -1 0 304.129 3.571 10 30 in-vitro DHEERM C[Si](C)(C)c1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000194964654 201318253 /nfs/dbraw/zinc/31/82/53/201318253.db2.gz WIKKRFCXQVFWRH-AWNIVKPZSA-N -1 0 324.452 3.826 10 30 DHEERM C=CCC[C@H](NC(=O)c1oc2c(cccc2Cl)c1C)C(=O)[O-] ZINC000262977470 337622725 /nfs/dbraw/zinc/62/27/25/337622725.db2.gz TYNIYOXFMPMOSX-LBPRGKRZSA-N -1 0 321.760 3.544 10 30 DHEERM O=C([N-]S(=O)(=O)c1cccs1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000076756767 1013852565 /nfs/dbraw/zinc/85/25/65/1013852565.db2.gz RZQWATVKCRPNLF-NEPJUHHUSA-N -1 0 313.444 3.610 10 30 DHEERM CC#C[C@H](CC(=O)[O-])c1ccc(OCc2ccc(OC)cc2)cc1 ZINC000073160538 191286604 /nfs/dbraw/zinc/28/66/04/191286604.db2.gz IKEHFNOEDRBSBK-QGZVFWFLSA-N -1 0 324.376 3.856 10 30 DHEERM Cc1ccc(C)c(NN=C(CCCC(=O)[O-])c2ccccn2)c1 ZINC000008549714 181563070 /nfs/dbraw/zinc/56/30/70/181563070.db2.gz CTVOSAFTVVNDNI-SILNSSARSA-N -1 0 311.385 3.770 10 30 DHEERM N#Cc1ccc2c(c1)cc(C(=O)[O-])cc2OCc1ccccc1 ZINC000039004042 183013333 /nfs/dbraw/zinc/01/33/33/183013333.db2.gz MXQJMTWAPVELKQ-UHFFFAOYSA-N -1 0 303.317 3.989 10 30 DHEERM C=C[C@@H](Nc1ccc2cc(Br)ccc2c1)C(=O)[O-] ZINC000385351710 971995918 /nfs/dbraw/zinc/99/59/18/971995918.db2.gz QLYXMOSANLAQEC-CYBMUJFWSA-N -1 0 306.159 3.653 10 30 DHEERM CC#C[C@H](CC(=O)[O-])c1ccc(OCc2cccc(OC)c2)cc1 ZINC000073224156 191295388 /nfs/dbraw/zinc/29/53/88/191295388.db2.gz IBHBAEYSGFZPIC-QGZVFWFLSA-N -1 0 324.376 3.856 10 30 DHEERM N#CC1([C@@](O)(/C=C/c2ccccc2C(=O)[O-])c2ccccc2)CC1 ZINC000584597231 337374369 /nfs/dbraw/zinc/37/43/69/337374369.db2.gz DWDMPCCKLGCYER-CTDFXDFQSA-N -1 0 319.360 3.590 10 30 DHEERM N#Cc1ccc(CSc2ncccc2C(=O)[O-])c(Cl)c1 ZINC000162516252 959216740 /nfs/dbraw/zinc/21/67/40/959216740.db2.gz BWLDJVFRTBVGNC-UHFFFAOYSA-N -1 0 304.758 3.597 10 30 DHEERM CC(C)(CSc1ccc(C#N)c(C(F)(F)F)c1)C(=O)[O-] ZINC000700256670 976939693 /nfs/dbraw/zinc/93/96/93/976939693.db2.gz IUHGQSQEGLFKTF-UHFFFAOYSA-N -1 0 303.305 3.780 10 30 DHEERM O=C([O-])c1ccccc1C(c1ccc(O)cc1)=C1C=CC(=O)C=C1 ZINC000004143879 181078645 /nfs/dbraw/zinc/07/86/45/181078645.db2.gz GGCFKQBFXFYVGD-UHFFFAOYSA-N -1 0 318.328 3.587 10 30 DHEERM C=CC[C@@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccc(C)cc1 ZINC000064873788 184305172 /nfs/dbraw/zinc/30/51/72/184305172.db2.gz UTZRHLZKXSCTPW-FQEVSTJZSA-N -1 0 321.376 3.507 10 30 DHEERM Cc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CCCCC2)c1 ZINC000076760052 1040768063 /nfs/dbraw/zinc/76/80/63/1040768063.db2.gz QKTUQZGELODGMG-CVEARBPZSA-N -1 0 321.442 3.857 10 30 DHEERM CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C([O-])=C1C(=O)CCCC1=O ZINC000016041164 182030324 /nfs/dbraw/zinc/03/03/24/182030324.db2.gz YBVGIZYVJKEWSI-JMCQJSRRSA-N -1 0 303.185 3.712 10 30 DHEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C2CCCCC2)cc1 ZINC000076756125 1013853334 /nfs/dbraw/zinc/85/33/34/1013853334.db2.gz HRRWVXIHWLMRJX-HZPDHXFCSA-N -1 0 321.442 3.857 10 30 DHEERM CCCn1c2ccccc2nc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000019721089 182138296 /nfs/dbraw/zinc/13/82/96/182138296.db2.gz PLDQOJVNQMLTLE-WOJGMQOQSA-N -1 0 324.340 3.811 10 30 DHEERM CCC(=O)/C=C/C=C/C=C/[C@@H](O)CCCCCCCC(=O)[O-] ZINC000014500210 571711221 /nfs/dbraw/zinc/71/12/21/571711221.db2.gz FCCFXOHVERVHQR-RILUQTTHSA-N -1 0 308.418 3.810 10 30 endogenous,in-man DHEERM