smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)c([O-])c1 ZINC000055916063 136127407 /nfs/dbraw/zinc/12/74/07/136127407.db2.gz CWLYZRTVORHKNZ-INIZCTEOSA-N -1 3 367.449 2.332 50 10 FECAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(C)=O ZINC000006800771 206205952 /nfs/dbraw/zinc/20/59/52/206205952.db2.gz PSISZANJWVQDOA-UHFFFAOYSA-N -1 3 364.379 2.183 50 10 FECAHM COc1ccc(-c2coc3c(ccc([O-])c3CNCCO)c2=O)cc1OC ZINC000032501413 539942015 /nfs/dbraw/zinc/94/20/15/539942015.db2.gz FJJKCEUXNJNTRM-UHFFFAOYSA-N -1 3 371.389 2.265 50 10 FECAHM O=C(CCc1ccccc1)N1CC[C@H](NC(=O)c2cccc(O)c2[O-])C1 ZINC000170600717 206270957 /nfs/dbraw/zinc/27/09/57/206270957.db2.gz GMUFPBYJYPCUHI-HNNXBMFYSA-N -1 3 354.406 2.061 50 10 FECAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2[nH]1 ZINC000110585965 570879930 /nfs/dbraw/zinc/87/99/30/570879930.db2.gz NUBJTUYLTQIACK-GXDHUFHOSA-N -1 3 361.361 2.450 50 10 FECAHM COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1[O-] ZINC000000944882 539335869 /nfs/dbraw/zinc/33/58/69/539335869.db2.gz RANQPDSOGPNHHG-UHFFFAOYSA-N -1 3 357.156 2.383 50 10 FECAHM COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(O)c([O-])c(Br)c1 ZINC000001136473 539339239 /nfs/dbraw/zinc/33/92/39/539339239.db2.gz RYMRYWIWOHJDGU-NSHDSACASA-N -1 3 371.187 2.003 50 10 FECAHM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)ccc1[O-] ZINC000005716710 204222057 /nfs/dbraw/zinc/22/20/57/204222057.db2.gz NWMOBNBXIWRSOK-LBPRGKRZSA-N -1 3 355.188 2.346 50 10 FECAHM COc1cccc(N=Cc2c(C)[n-]n(-c3ccc4nnc(C)n4n3)c2=O)c1 ZINC000049544410 205173034 /nfs/dbraw/zinc/17/30/34/205173034.db2.gz NMEWGCARKSELEC-XNTDXEJSSA-N -1 3 363.381 2.160 50 10 FECAHM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1 ZINC000019949853 539671689 /nfs/dbraw/zinc/67/16/89/539671689.db2.gz ZHUWQXRVXTXZQI-SSZFMOIBSA-N -1 3 356.426 2.378 50 10 FECAHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(NC(C)=O)c2)cc1OC ZINC000032912818 539958565 /nfs/dbraw/zinc/95/85/65/539958565.db2.gz KOOGVSVZZXJRJY-UHFFFAOYSA-N -1 3 366.395 2.169 50 10 FECAHM CC(C)CNC(=O)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1 ZINC000034677926 539976986 /nfs/dbraw/zinc/97/69/86/539976986.db2.gz YWMCCXAQTVFMGI-UHFFFAOYSA-N -1 3 372.469 2.084 50 10 FECAHM O=C([N-]N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)c1cccnc1 ZINC000002869709 206942394 /nfs/dbraw/zinc/94/23/94/206942394.db2.gz QDXXNRJLFBPVRH-QPEQYQDCSA-N -1 3 373.415 2.039 50 10 FECAHM CS(=O)(=O)N1CCN(Cc2c3c(ccc2[O-])oc2c3CCCC2)CC1 ZINC000048354176 570949203 /nfs/dbraw/zinc/94/92/03/570949203.db2.gz PEXHHINHBYZBHV-UHFFFAOYSA-N -1 3 364.467 2.094 50 10 FECAHM O=C([N-]N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccncc1 ZINC000016790750 539636803 /nfs/dbraw/zinc/63/68/03/539636803.db2.gz FELQHSPQNOADJS-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM O=C1CN(Cc2cc(Cl)ccc2[O-])C(=O)N1c1nc2ccccn2n1 ZINC000328595181 553794809 /nfs/dbraw/zinc/79/48/09/553794809.db2.gz NDSIGKJYWIEHOQ-UHFFFAOYSA-N -1 3 357.757 2.057 50 10 FECAHM O=C1N=C(N2CCOCC2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000000631579 539331617 /nfs/dbraw/zinc/33/16/17/539331617.db2.gz FRFURELFSGGJTG-XYOKQWHBSA-N -1 3 369.240 2.457 50 10 FECAHM Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc([O-])cc2)C1=O ZINC000005215943 539405171 /nfs/dbraw/zinc/40/51/71/539405171.db2.gz ZYYCRNUYZNUYQY-LCYFTJDESA-N -1 3 359.432 2.277 50 10 FECAHM [O-]c1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)N1CCOCC1)OCO2 ZINC000019909783 539670971 /nfs/dbraw/zinc/67/09/71/539670971.db2.gz BJEIGUUUOWFEKX-LJQANCHMSA-N -1 3 357.362 2.271 50 10 FECAHM Cn1cccc1/C=C1/SC(=S)N(NC(=O)c2ccccc2[O-])C1=O ZINC000002409084 539347427 /nfs/dbraw/zinc/34/74/27/539347427.db2.gz ZTGRUBZUEOVQBX-UKTHLTGXSA-N -1 3 359.432 2.277 50 10 FECAHM COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(O)c([O-])c(Br)c1 ZINC000001136472 219378425 /nfs/dbraw/zinc/37/84/25/219378425.db2.gz RYMRYWIWOHJDGU-LLVKDONJSA-N -1 3 371.187 2.003 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1cccc([O-])c1 ZINC000001850173 539344199 /nfs/dbraw/zinc/34/41/99/539344199.db2.gz BIZGNVPCNDASCW-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN[C@]1(C)CCS(=O)(=O)C1 ZINC000020648414 539676865 /nfs/dbraw/zinc/67/68/65/539676865.db2.gz QCQPPTWLBLGWSH-MRXNPFEDSA-N -1 3 371.842 2.127 50 10 FECAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccccc1O ZINC000009060565 207256536 /nfs/dbraw/zinc/25/65/36/207256536.db2.gz NXONJVZMSGQVPS-KRWDZBQOSA-N -1 3 373.434 2.461 50 10 FECAHM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccccc3[O-])cc2)C1 ZINC000048368393 136123637 /nfs/dbraw/zinc/12/36/37/136123637.db2.gz LZZKDBMBZOOWJL-HNNXBMFYSA-N -1 3 353.422 2.024 50 10 FECAHM Cc1c(C)c2cc(Cl)c([O-])c(CN[C@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000020650097 539676903 /nfs/dbraw/zinc/67/69/03/539676903.db2.gz YMBBFAFDCPAKFF-JTQLQIEISA-N -1 3 371.842 2.046 50 10 FECAHM O=C(CCc1ccccc1)N1CC[C@@H](NC(=O)c2cccc(O)c2[O-])C1 ZINC000170600718 546163461 /nfs/dbraw/zinc/16/34/61/546163461.db2.gz GMUFPBYJYPCUHI-OAHLLOKOSA-N -1 3 354.406 2.061 50 10 FECAHM COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1[O-] ZINC000001152826 539339010 /nfs/dbraw/zinc/33/90/10/539339010.db2.gz LOXAITKVQMCGRE-YHYXMXQVSA-N -1 3 371.212 2.270 50 10 FECAHM O=C([N-]N1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccncc1 ZINC000016755437 220193116 /nfs/dbraw/zinc/19/31/16/220193116.db2.gz RDUPKLFOXJQQJS-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccc([O-])cc1 ZINC000013228307 211028283 /nfs/dbraw/zinc/02/82/83/211028283.db2.gz ILWSNPDFWBHNRH-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1[O-] ZINC000001172875 210329657 /nfs/dbraw/zinc/32/96/57/210329657.db2.gz XHPFDEVYEFGOQA-UHFFFAOYSA-N -1 3 354.815 2.043 50 10 FECAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000101642908 222279151 /nfs/dbraw/zinc/27/91/51/222279151.db2.gz FCIMFQITIYUCLP-MDWZMJQESA-N -1 3 353.773 2.496 50 10 FECAHM NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000044836281 211801639 /nfs/dbraw/zinc/80/16/39/211801639.db2.gz WYGRGDRZBZTNBB-UHFFFAOYSA-N -1 3 357.229 2.414 50 10 FECAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2(c3ccccc3)CC2)c1 ZINC000055162974 540632193 /nfs/dbraw/zinc/63/21/93/540632193.db2.gz WXYIWMWNHDZGIP-UHFFFAOYSA-N -1 3 360.435 2.225 50 10 FECAHM Cc1ccc(C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)c([O-])c1 ZINC000055916064 136127402 /nfs/dbraw/zinc/12/74/02/136127402.db2.gz CWLYZRTVORHKNZ-MRXNPFEDSA-N -1 3 367.449 2.332 50 10 FECAHM O=C(COC(=O)c1ccc([O-])cc1O)NCc1ccc(N2CCCC2)cc1 ZINC000050495381 540407213 /nfs/dbraw/zinc/40/72/13/540407213.db2.gz WCMAIZDFJDIPFC-UHFFFAOYSA-N -1 3 370.405 2.171 50 10 FECAHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCc3sccc3C2)c1 ZINC000055165556 540632286 /nfs/dbraw/zinc/63/22/86/540632286.db2.gz JAOAMNCMFPSYMM-UHFFFAOYSA-N -1 3 352.437 2.024 50 10 FECAHM COc1ccc(OC)c(-c2ccc([O-])c(CN3CCN(C=O)CC3)c2)c1 ZINC000020598663 211289034 /nfs/dbraw/zinc/28/90/34/211289034.db2.gz GDSAVMMBFIRXDT-UHFFFAOYSA-N -1 3 356.422 2.350 50 10 FECAHM CN(Cc1ccccc1O)C(=O)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000083865582 571055292 /nfs/dbraw/zinc/05/52/92/571055292.db2.gz OYBFKKIXMJPTGP-INIZCTEOSA-N -1 3 354.406 2.361 50 10 FECAHM CN(Cc1ccccc1O)C(=O)[C@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000083865583 571055269 /nfs/dbraw/zinc/05/52/69/571055269.db2.gz OYBFKKIXMJPTGP-MRXNPFEDSA-N -1 3 354.406 2.361 50 10 FECAHM COc1ccc(N2CCN(c3c([O-])c4ccccc4n3C(C)=O)CC2)cc1 ZINC000020579829 571143832 /nfs/dbraw/zinc/14/38/32/571143832.db2.gz NFMHUMQHRGPLCH-NRFANRHFSA-N -1 3 365.433 2.393 50 10 FECAHM O=C([N-]N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1cccnc1 ZINC000033403331 539974688 /nfs/dbraw/zinc/97/46/88/539974688.db2.gz QDXXNRJLFBPVRH-NTUHNPAUSA-N -1 3 373.415 2.039 50 10 FECAHM COc1ccc(CC(=O)c2ccc([O-])c(CN3CCN(C)CC3)c2O)cc1 ZINC000022854464 539701395 /nfs/dbraw/zinc/70/13/95/539701395.db2.gz PUMZVTZHCYKWQF-UHFFFAOYSA-N -1 3 370.449 2.279 50 10 FECAHM COc1cc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)ccc1O ZINC000019908697 220303607 /nfs/dbraw/zinc/30/36/07/220303607.db2.gz RADCFXRBORYSKP-IBGZPJMESA-N -1 3 359.378 2.257 50 10 FECAHM [O-]c1c(O)c(I)ccc1I ZINC000090698120 542788296 /nfs/dbraw/zinc/78/82/96/542788296.db2.gz RHKXHMBCNZLCDJ-UHFFFAOYSA-N -1 3 361.904 2.307 50 10 FECAHM COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCSCC3)c2oc1=O ZINC000095477624 542973617 /nfs/dbraw/zinc/97/36/17/542973617.db2.gz PFHULJPARFAWMZ-UHFFFAOYSA-N -1 3 363.435 2.071 50 10 FECAHM O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)[N-]C1=NCCS1 ZINC000001236465 219392571 /nfs/dbraw/zinc/39/25/71/219392571.db2.gz NMHCXYSQDOPRRW-FLIBITNWSA-N -1 3 363.489 2.107 50 10 FECAHM COc1cccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)[C@@H]4O)c1[O-] ZINC000032124507 539929919 /nfs/dbraw/zinc/92/99/19/539929919.db2.gz SKJBQIFBNOCULN-HARJDGEMSA-N -1 3 366.461 2.349 50 10 FECAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1 ZINC000013118217 220058569 /nfs/dbraw/zinc/05/85/69/220058569.db2.gz LAFKWDUNTHDDAB-ZSOIEALJSA-N -1 3 354.391 2.317 50 10 FECAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)CSC1=S ZINC000028294074 539829993 /nfs/dbraw/zinc/82/99/93/539829993.db2.gz HVLBQHXVXGXCLJ-UHFFFAOYSA-N -1 3 351.236 2.264 50 10 FECAHM O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)[N-]C1=NCCS1 ZINC000004263510 539380421 /nfs/dbraw/zinc/38/04/21/539380421.db2.gz KMAHZEJQRWJDAW-CSKARUKUSA-N -1 3 367.477 2.090 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccc([O-])c1 ZINC000001254517 539339865 /nfs/dbraw/zinc/33/98/65/539339865.db2.gz ICODMLNAXZKNLC-QPEQYQDCSA-N -1 3 357.416 2.333 50 10 FECAHM [O-]c1cc(O)ccc1C1=NNC(=NCc2ccc3c(c2)OCO3)SC1 ZINC000013122395 539583571 /nfs/dbraw/zinc/58/35/71/539583571.db2.gz QMEJNVDKJDCDRO-UHFFFAOYSA-N -1 3 357.391 2.423 50 10 aggregator FECAHM O=C(COC(=O)c1ccc([O-])c(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005833448 206197727 /nfs/dbraw/zinc/19/77/27/206197727.db2.gz RXVDNFFSQPMEMD-UHFFFAOYSA-N -1 3 366.713 2.455 50 10 FECAHM COc1ccccc1CC(=O)c1ccc([O-])c(CN2CCN(C)CC2)c1O ZINC000022854467 539701868 /nfs/dbraw/zinc/70/18/68/539701868.db2.gz NSNRVLSKUZSEFK-UHFFFAOYSA-N -1 3 370.449 2.279 50 10 FECAHM CCN(Cc1cc(Br)ccc1[O-])c1ncc([N+](=O)[O-])c(N)n1 ZINC000084774830 542720528 /nfs/dbraw/zinc/72/05/28/542720528.db2.gz GNVIOOMEKKNANB-UHFFFAOYSA-N -1 3 368.191 2.462 50 10 FECAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(N3CCCCC3)=NN21 ZINC000020356451 539674105 /nfs/dbraw/zinc/67/41/05/539674105.db2.gz LJJGIZYSBYAPCP-RBOLIFNISA-N -1 3 355.423 2.455 50 10 FECAHM CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1[O-] ZINC000005716694 204222413 /nfs/dbraw/zinc/22/24/13/204222413.db2.gz NWMOBNBXIWRSOK-GFCCVEGCSA-N -1 3 355.188 2.346 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccccc1[O-] ZINC000002259236 204030674 /nfs/dbraw/zinc/03/06/74/204030674.db2.gz UMYKVVUPUJELQM-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM O=C(c1cccs1)c1coc2ccc([O-])c(CN(CCO)CCO)c12 ZINC000019881429 526838753 /nfs/dbraw/zinc/83/87/53/526838753.db2.gz SPVFABNLGKYEON-UHFFFAOYSA-N -1 3 361.419 2.218 50 10 FECAHM Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc([O-])c2)C1=O ZINC000013779246 539591677 /nfs/dbraw/zinc/59/16/77/539591677.db2.gz PLCAFFZYJHXRGM-LCYFTJDESA-N -1 3 359.432 2.277 50 10 FECAHM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN[C@@]1(C)CCS(=O)(=O)C1 ZINC000020648412 539676732 /nfs/dbraw/zinc/67/67/32/539676732.db2.gz QCQPPTWLBLGWSH-INIZCTEOSA-N -1 3 371.842 2.127 50 10 FECAHM CN1CCNC(=O)C12CCN(Cc1cc(Cl)cc(Cl)c1[O-])CC2 ZINC000067513750 541473804 /nfs/dbraw/zinc/47/38/04/541473804.db2.gz QDPCJHULRXCKKB-UHFFFAOYSA-N -1 3 358.269 2.095 50 10 FECAHM O=C([N-]N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccncc1 ZINC000006660671 207151255 /nfs/dbraw/zinc/15/12/55/207151255.db2.gz WUZQUZWADQBUNP-MDWZMJQESA-N -1 3 373.415 2.039 50 10 FECAHM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2n[n-]nc2c1 ZINC000012629900 539568914 /nfs/dbraw/zinc/56/89/14/539568914.db2.gz DCHWMIAOPITCJK-UHFFFAOYSA-N -1 3 351.410 2.067 50 10 FECAHM Cc1c(C)c2cc(Cl)c([O-])c(CN[C@@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000020650094 539676791 /nfs/dbraw/zinc/67/67/91/539676791.db2.gz YMBBFAFDCPAKFF-SNVBAGLBSA-N -1 3 371.842 2.046 50 10 FECAHM [O-]c1cc2c(cc1[C@H](c1ccc3c(c1)OCO3)N1CCOCC1)OCO2 ZINC000019909779 539670644 /nfs/dbraw/zinc/67/06/44/539670644.db2.gz BJEIGUUUOWFEKX-IBGZPJMESA-N -1 3 357.362 2.271 50 10 FECAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc3c(cc2Br)OCO3)S1 ZINC000005789470 539417456 /nfs/dbraw/zinc/41/74/56/539417456.db2.gz OHAUXLLFZBRJLH-QDEBKDIKSA-N -1 3 369.196 2.284 50 10 FECAHM COC(=O)c1c(C)sc([C@@H](O)C(=O)c2ccc3c(c2)OCO3)c1[O-] ZINC000100220479 209211507 /nfs/dbraw/zinc/21/15/07/209211507.db2.gz UOVZISGRYPDOGM-AWEZNQCLSA-N -1 3 350.348 2.194 50 10 FECAHM O=C([N-]N1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1cccnc1 ZINC000016755433 539636430 /nfs/dbraw/zinc/63/64/30/539636430.db2.gz IHQOMANOKPVNPT-JYRVWZFOSA-N -1 3 357.416 2.333 50 10 FECAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000101645799 209227397 /nfs/dbraw/zinc/22/73/97/209227397.db2.gz UZDFGHJGFGYXLD-MDWZMJQESA-N -1 3 353.773 2.496 50 10 FECAHM O=C1N=C(N2CCOCC2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000012629060 207404343 /nfs/dbraw/zinc/40/43/43/207404343.db2.gz FRFURELFSGGJTG-WQLSENKSSA-N -1 3 369.240 2.457 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccc([O-])cc1 ZINC000001280970 539341029 /nfs/dbraw/zinc/34/10/29/539341029.db2.gz ULQZQJYUIFOLEN-JYRVWZFOSA-N -1 3 357.416 2.333 50 10 FECAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2[nH]1 ZINC000008535816 132260088 /nfs/dbraw/zinc/26/00/88/132260088.db2.gz NUBJTUYLTQIACK-UVTDQMKNSA-N -1 3 361.361 2.450 50 10 FECAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccccc1O ZINC000009060566 539496414 /nfs/dbraw/zinc/49/64/14/539496414.db2.gz NXONJVZMSGQVPS-QGZVFWFLSA-N -1 3 373.434 2.461 50 10 FECAHM COc1ccc(N2CCN(CC(=O)c3ccc([O-])c(C)c3O)CC2)cc1 ZINC000022625859 539697301 /nfs/dbraw/zinc/69/73/01/539697301.db2.gz UXZWAKVNNYTCPT-UHFFFAOYSA-N -1 3 356.422 2.420 50 10 FECAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(N(C)C)cc1 ZINC000023402360 211386509 /nfs/dbraw/zinc/38/65/09/211386509.db2.gz DZNWIYJBZDXDAK-UHFFFAOYSA-N -1 3 354.453 2.079 50 10 FECAHM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCCN1CCCCC1 ZINC000019949961 539671751 /nfs/dbraw/zinc/67/17/51/539671751.db2.gz LTBLOUIFVSOLGU-SEYXRHQNSA-N -1 3 360.389 2.208 50 10 FECAHM COc1cc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)ccc1O ZINC000019908694 211262449 /nfs/dbraw/zinc/26/24/49/211262449.db2.gz RADCFXRBORYSKP-LJQANCHMSA-N -1 3 359.378 2.257 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1cccc([O-])c1 ZINC000001476216 210356179 /nfs/dbraw/zinc/35/61/79/210356179.db2.gz ALBMACMTSGILHE-JYRVWZFOSA-N -1 3 357.416 2.333 50 10 FECAHM COC(=O)c1c(C)sc([C@H](O)C(=O)c2ccc3c(c2)OCO3)c1[O-] ZINC000006667797 539433435 /nfs/dbraw/zinc/43/34/35/539433435.db2.gz UOVZISGRYPDOGM-CQSZACIVSA-N -1 3 350.348 2.194 50 10 FECAHM COC(=O)Cc1c(C)c2ccc([O-])c(CNCc3ccncc3)c2oc1=O ZINC000006719381 539435224 /nfs/dbraw/zinc/43/52/24/539435224.db2.gz OTKWAONTAAUEBD-UHFFFAOYSA-N -1 3 368.389 2.207 50 10 FECAHM O=C(N1CCOCC1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000014302151 211090914 /nfs/dbraw/zinc/09/09/14/211090914.db2.gz GHCYQNDLTUEOJC-UHFFFAOYSA-N -1 3 355.438 2.115 50 10 FECAHM COc1cccc([O-])c1CN1C[C@@H]2C[N@@H+](C3CCCC3)C[C@]2(C(=O)[O-])C1 ZINC000065404729 221213784 /nfs/dbraw/zinc/21/37/84/221213784.db2.gz DUDQNJPCBHCKKH-JLTOFOAXSA-N -1 3 360.454 2.162 50 10 FECAHM COc1cccc([O-])c1CN1C[C@@H]2C[N@H+](C3CCCC3)C[C@]2(C(=O)[O-])C1 ZINC000065404729 221213785 /nfs/dbraw/zinc/21/37/85/221213785.db2.gz DUDQNJPCBHCKKH-JLTOFOAXSA-N -1 3 360.454 2.162 50 10 FECAHM COc1ccc(N2CCN(c3c([O-])c4ccccc4n3C(C)=O)CC2)cc1 ZINC000102437867 132234912 /nfs/dbraw/zinc/23/49/12/132234912.db2.gz NFMHUMQHRGPLCH-OAQYLSRUSA-N -1 3 365.433 2.393 50 10 FECAHM Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2[O-])C1=O ZINC000013639141 220080232 /nfs/dbraw/zinc/08/02/32/220080232.db2.gz ZTGRUBZUEOVQBX-LCYFTJDESA-N -1 3 359.432 2.277 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccc([O-])cc1 ZINC000001744809 539343101 /nfs/dbraw/zinc/34/31/01/539343101.db2.gz YYAZQORGWXMFGF-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1NS(C)(=O)=O ZINC000032088081 539929193 /nfs/dbraw/zinc/92/91/93/539929193.db2.gz QFRJUSVKSPITHV-UHFFFAOYSA-N -1 3 370.452 2.176 50 10 FECAHM COc1cccc(C2N3CC4(C)CN2CC(c2ccccc2)(C3)[C@H]4O)c1[O-] ZINC000035585755 539983453 /nfs/dbraw/zinc/98/34/53/539983453.db2.gz SKJBQIFBNOCULN-YPBFCJAHSA-N -1 3 366.461 2.349 50 10 FECAHM CN1CCN(Cc2c([O-])ccc3cc(-c4ccccn4)c(=O)oc32)CC1 ZINC000019902416 220303444 /nfs/dbraw/zinc/30/34/44/220303444.db2.gz ISNLLRBVIGXLKS-UHFFFAOYSA-N -1 3 351.406 2.308 50 10 FECAHM O=C(COc1c(Cl)cccc1Cl)[N-]N1C(=O)CSC1=S ZINC000004106689 539376497 /nfs/dbraw/zinc/37/64/97/539376497.db2.gz OGEJUIAAEVOLSD-UHFFFAOYSA-N -1 3 351.236 2.264 50 10 FECAHM O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccccc1[O-] ZINC000005484770 539411930 /nfs/dbraw/zinc/41/19/30/539411930.db2.gz GLWZDLVESBQTSJ-LCYFTJDESA-N -1 3 357.416 2.333 50 10 FECAHM Cn1cccc1/C=C1/SC(=S)N(NC(=O)c2ccc([O-])cc2)C1=O ZINC000027229485 539803276 /nfs/dbraw/zinc/80/32/76/539803276.db2.gz ZYYCRNUYZNUYQY-UKTHLTGXSA-N -1 3 359.432 2.277 50 10 FECAHM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3ccccc3[O-])cc2)C1 ZINC000048368395 136123645 /nfs/dbraw/zinc/12/36/45/136123645.db2.gz LZZKDBMBZOOWJL-OAHLLOKOSA-N -1 3 353.422 2.024 50 10 FECAHM