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(CCc1n[nH]c(=S)[n-]c1=O)Nc1ccc(OCC(F)(F)F)cc1 ZINC000011332584 539527510 /nfs/dbraw/zinc/52/75/10/539527510.db2.gz YVIGFOMFPBISCW-UHFFFAOYSA-N -1 1 374.344 2.340 50 0 FEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)Nc1ccccc1C(N)=O ZINC000012296823 539552749 /nfs/dbraw/zinc/55/27/49/539552749.db2.gz XYOKATOJTHKUOG-UHFFFAOYSA-N -1 1 352.346 2.087 50 0 FEAAMM COc1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1OC ZINC000014161554 539597266 /nfs/dbraw/zinc/59/72/66/539597266.db2.gz QBPQNTSMZBWSIZ-CQSZACIVSA-N -1 1 363.439 2.126 50 0 FEAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCN(c2ccccc2F)CC1 ZINC000019143786 539652424 /nfs/dbraw/zinc/65/24/24/539652424.db2.gz BYLOGVNHRJKLKW-UHFFFAOYSA-N -1 1 352.369 2.025 50 0 FEAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)o1 ZINC000024746459 539739988 /nfs/dbraw/zinc/73/99/88/539739988.db2.gz OIRSQMMBSKBRBS-UHFFFAOYSA-N -1 1 366.483 2.476 50 0 FEAAMM COc1cccc(C(=O)Nc2ccc([N-]S(C)(=O)=O)c(OC)c2)c1 ZINC000029967923 539870439 /nfs/dbraw/zinc/87/04/39/539870439.db2.gz UZWUJZHGSHTCJX-UHFFFAOYSA-N -1 1 350.396 2.328 50 0 FEAAMM CN(C)c1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)cn1 ZINC000032914418 539959362 /nfs/dbraw/zinc/95/93/62/539959362.db2.gz ZDZQXPVJESEXEJ-UHFFFAOYSA-N -1 1 366.443 2.070 50 0 FEAAMM Cc1c(O)cccc1C(=O)N1CCc2c(nc(-c3cccnc3)[n-]c2=O)C1 ZINC000071416280 541767787 /nfs/dbraw/zinc/76/77/87/541767787.db2.gz ZRYBEBZNZJYYSC-UHFFFAOYSA-N -1 1 362.389 2.044 50 0 FEAAMM COc1ccc(C(=O)N2CCc3c(nc(-c4ccccn4)[n-]c3=O)C2)cc1 ZINC000072158313 541791609 /nfs/dbraw/zinc/79/16/09/541791609.db2.gz YODVDFGADNSRCH-UHFFFAOYSA-N -1 1 362.389 2.039 50 0 FEAAMM Cc1ncc(CN2CCC(C(=O)[O-])(n3ccc(-c4ccco4)n3)CC2)cn1 ZINC000072422930 541809667 /nfs/dbraw/zinc/80/96/67/541809667.db2.gz DVESBZQNBZCLLE-UHFFFAOYSA-N -1 1 367.409 2.317 50 0 FEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3nc[nH]n3)c2)cc1 ZINC000006404567 204247471 /nfs/dbraw/zinc/24/74/71/204247471.db2.gz RSIARKGBALMLSZ-UHFFFAOYSA-N -1 1 357.395 2.166 50 0 FEAAMM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000007053673 204288676 /nfs/dbraw/zinc/28/86/76/204288676.db2.gz RUHCMWPXLLQDBK-UHFFFAOYSA-N -1 1 366.464 2.014 50 0 FEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)cc1 ZINC000007325513 204295885 /nfs/dbraw/zinc/29/58/85/204295885.db2.gz NOVWKEXFEVSZFI-UHFFFAOYSA-N -1 1 373.434 2.338 50 0 FEAAMM COc1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc(OC)c1 ZINC000006784540 204270209 /nfs/dbraw/zinc/27/02/09/204270209.db2.gz MKUMFNVUFSOERP-UHFFFAOYSA-N -1 1 366.420 2.408 50 0 FEAAMM COC(=O)c1sc2[n-]c(COC(=O)c3ccc(C)o3)nc(=O)c2c1C ZINC000009314130 204361771 /nfs/dbraw/zinc/36/17/71/204361771.db2.gz QUUCJKULBRODIN-UHFFFAOYSA-N -1 1 362.363 2.338 50 0 FEAAMM Nc1cc(=O)[n-]c(SCC(=O)NC(c2ccccc2)c2ccccc2)n1 ZINC000009427162 204367237 /nfs/dbraw/zinc/36/72/37/204367237.db2.gz UCFFKULZZUNUST-UHFFFAOYSA-N -1 1 366.446 2.350 50 0 FEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NC[C@@H](O)c1ccccc1 ZINC000004088575 206168934 /nfs/dbraw/zinc/16/89/34/206168934.db2.gz GPMHQISNBQJLJY-QGZVFWFLSA-N -1 1 353.374 2.199 50 0 biogenic FEAAMM C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000005238003 206192794 /nfs/dbraw/zinc/19/27/94/206192794.db2.gz XWNBNHJVZOOLJP-SSDOTTSWSA-N -1 1 369.244 2.234 50 0 FEAAMM Cc1ccc(N2CCCS2(=O)=O)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000005328952 206193992 /nfs/dbraw/zinc/19/39/92/206193992.db2.gz SEJSRUUJIUOENC-UHFFFAOYSA-N -1 1 366.464 2.336 50 0 FEAAMM Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007421020 206208590 /nfs/dbraw/zinc/20/85/90/206208590.db2.gz CCWWDIBNNQQCAZ-UHFFFAOYSA-N -1 1 359.336 2.411 50 0 FEAAMM Cc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)s1 ZINC000006680451 206203168 /nfs/dbraw/zinc/20/31/68/206203168.db2.gz SNTIFXUZVXTKRE-UHFFFAOYSA-N -1 1 372.497 2.335 50 0 FEAAMM O=C1NCCOc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc21 ZINC000008961771 206220321 /nfs/dbraw/zinc/22/03/21/206220321.db2.gz ILGKWSSXBCVFKI-UHFFFAOYSA-N -1 1 352.799 2.263 50 0 FEAAMM O=C(NC1CC1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)cc1 ZINC000170621616 206275492 /nfs/dbraw/zinc/27/54/92/206275492.db2.gz AXEDYZLXHFGCCS-UHFFFAOYSA-N -1 1 358.419 2.315 50 0 FEAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2ccc(OC)c(OC)c2)s1 ZINC000012686063 206295331 /nfs/dbraw/zinc/29/53/31/206295331.db2.gz ZJWRGPPCISSOHW-CQSZACIVSA-N -1 1 365.455 2.372 50 0 FEAAMM Cc1ccccc1[C@@H]1CN(C(=O)c2ccc3[nH]nnc3c2)C[C@H]1C(=O)[O-] ZINC000091504683 542810711 /nfs/dbraw/zinc/81/07/11/542810711.db2.gz NBPJTYJCQBDSBB-LSDHHAIUSA-N -1 1 350.378 2.207 50 0 FEAAMM O=C(c1cccs1)[C@H]1CCCN(C(=O)c2cnc(C3CC3)[n-]c2=O)C1 ZINC000091985430 542834627 /nfs/dbraw/zinc/83/46/27/542834627.db2.gz DLDQTOUZXUNDAV-LBPRGKRZSA-N -1 1 357.435 2.444 50 0 FEAAMM O=C(NC[C@H](O)c1ccccc1Cl)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091986184 542834776 /nfs/dbraw/zinc/83/47/76/542834776.db2.gz XZRXDBOEDSUWBW-HNNXBMFYSA-N -1 1 370.796 2.361 50 0 FEAAMM COc1ccc(-c2ccc(C(=O)N3Cc4[nH]cnc4C[C@H]3C(=O)[O-])o2)cc1 ZINC000096133560 542992832 /nfs/dbraw/zinc/99/28/32/542992832.db2.gz YSWLXZRJOLGFOU-HNNXBMFYSA-N -1 1 367.361 2.330 50 0 FEAAMM CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2c(=O)[nH][n-]c2C[C@]1(C)O ZINC000245226000 548900983 /nfs/dbraw/zinc/90/09/83/548900983.db2.gz CUKIFGKQPMIJLC-JDFRZJQESA-N -1 1 350.802 2.387 50 0 FEAAMM O=C(N[C@@H](Cc1ccccc1)[C@H]1C[C@H](O)C1)c1cnc(C2CC2)[n-]c1=O ZINC000253535470 549690428 /nfs/dbraw/zinc/69/04/28/549690428.db2.gz SUMLAGKKQWPKGO-ZOBUZTSGSA-N -1 1 353.422 2.172 50 0 FEAAMM COc1ccccc1CN(C(=O)C(C)C)c1nn2c([n-]1)nc(C)c(C)c2=O ZINC000101860916 570824687 /nfs/dbraw/zinc/82/46/87/570824687.db2.gz NJPOJGWXKPPRSC-UHFFFAOYSA-N -1 1 369.425 2.232 50 0 FEAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)N(Cc1ccncc1)C1CCCCC1 ZINC000426392825 571219099 /nfs/dbraw/zinc/21/90/99/571219099.db2.gz OLZUFYXTHVOLNK-KRWDZBQOSA-N -1 1 371.441 2.345 50 0 FEAAMM O=S(=O)([N-]CCN1CCC[C@@H](CO)C1)c1cc(Cl)c(Cl)s1 ZINC000670434357 571346289 /nfs/dbraw/zinc/34/62/89/571346289.db2.gz DJGLSWPSPJNKHE-SECBINFHSA-N -1 1 373.327 2.038 50 0 FEAAMM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cn(C)nc1C(F)(F)F ZINC000546621242 673806947 /nfs/dbraw/zinc/80/69/47/673806947.db2.gz LNDQXIYYXLJHHG-UHFFFAOYSA-N -1 1 369.346 2.308 50 0 FEAAMM CCO[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])C(C)C ZINC000626276786 676698728 /nfs/dbraw/zinc/69/87/28/676698728.db2.gz LPNADHRYRUBDJT-MRXNPFEDSA-N -1 1 370.471 2.176 50 0 FEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1S(=O)(=O)N(C)C ZINC000005882919 539418294 /nfs/dbraw/zinc/41/82/94/539418294.db2.gz KXAAPNVLMXOXNS-UHFFFAOYSA-N -1 1 372.443 2.185 50 0 FEAAMM O=C(COC(=O)c1ccc(Br)cc1)[N-]C(=O)c1ccco1 ZINC000014023210 539593462 /nfs/dbraw/zinc/59/34/62/539593462.db2.gz PHZSVIICIRFHQG-UHFFFAOYSA-N -1 1 352.140 2.156 50 0 FEAAMM CC(C)n1ncc2cc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4)cnc21 ZINC000032098040 539929048 /nfs/dbraw/zinc/92/90/48/539929048.db2.gz VDDCRRNFQZNADM-UHFFFAOYSA-N -1 1 371.422 2.308 50 0 FEAAMM NC(=O)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000049421103 540389334 /nfs/dbraw/zinc/38/93/34/540389334.db2.gz BVTUQHKFPZAHJR-GFCCVEGCSA-N -1 1 354.435 2.353 50 0 FEAAMM C[N@@H+]1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1ccc(Cl)cc1[O-])CC2 ZINC000072147160 541788045 /nfs/dbraw/zinc/78/80/45/541788045.db2.gz QTXKXLKPGLQXDQ-ZDUSSCGKSA-N -1 1 352.818 2.057 50 0 FEAAMM C[N@H+]1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1ccc(Cl)cc1[O-])CC2 ZINC000072147160 541788049 /nfs/dbraw/zinc/78/80/49/541788049.db2.gz QTXKXLKPGLQXDQ-ZDUSSCGKSA-N -1 1 352.818 2.057 50 0 FEAAMM Cc1cc(C)cc(CSCC(=O)N2CCc3nc[nH]c3[C@H]2C(=O)[O-])c1 ZINC000072448161 541816039 /nfs/dbraw/zinc/81/60/39/541816039.db2.gz SSEDNUVBCURNES-KRWDZBQOSA-N -1 1 359.451 2.470 50 0 FEAAMM N[C@@H](C(=O)N1CCC(Oc2ccccc2)(C(=O)[O-])CC1)c1ccccc1 ZINC000072478335 541820642 /nfs/dbraw/zinc/82/06/42/541820642.db2.gz XHVLFGSXUJCPLY-QGZVFWFLSA-N -1 1 354.406 2.211 50 0 FEAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2[nH]1 ZINC000002685429 204052047 /nfs/dbraw/zinc/05/20/47/204052047.db2.gz SLBAVEUPVNVRMI-UHFFFAOYSA-N -1 1 368.212 2.420 50 0 FEAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)c2ccc3ncsc3c2)cc1 ZINC000002726569 204053271 /nfs/dbraw/zinc/05/32/71/204053271.db2.gz HXCWJVOXHOBRFW-UHFFFAOYSA-N -1 1 370.386 2.418 50 0 FEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)COc2ccccc2)n1 ZINC000007420347 204296349 /nfs/dbraw/zinc/29/63/49/204296349.db2.gz JLIYXZTZGIVICC-UHFFFAOYSA-N -1 1 367.409 2.234 50 0 FEAAMM CCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1OC ZINC000006748267 204266082 /nfs/dbraw/zinc/26/60/82/204266082.db2.gz IUXPRITWHBWUGR-JTQLQIEISA-N -1 1 361.423 2.373 50 0 FEAAMM O=C([N-]OCc1ccccc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000008776617 204344876 /nfs/dbraw/zinc/34/48/76/204344876.db2.gz COWYPOFQAVKNGJ-HNNXBMFYSA-N -1 1 368.389 2.059 50 0 FEAAMM COc1ccc(C[C@](C)(O)C[N-]S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000077184807 205037288 /nfs/dbraw/zinc/03/72/88/205037288.db2.gz OPNIZRFRINXRIB-KRWDZBQOSA-N -1 1 371.405 2.245 50 0 FEAAMM O=S(=O)([N-]c1ccccc1-n1ccnn1)c1ccc2c(c1)OCCCO2 ZINC000040115580 205057567 /nfs/dbraw/zinc/05/75/67/205057567.db2.gz AHIYIBPVIWYQBW-UHFFFAOYSA-N -1 1 372.406 2.229 50 0 FEAAMM Cc1ccc(-c2cc(CN3CCC4(CC3)NC(=O)C[C@@H]4C(=O)[O-])on2)cc1 ZINC000095387548 205749992 /nfs/dbraw/zinc/74/99/92/205749992.db2.gz ANRFLVXMWLMJQA-MRXNPFEDSA-N -1 1 369.421 2.205 50 0 FEAAMM CCOc1cc(/C=C2/NC(=S)[N-]C2=O)cc(Br)c1OC ZINC000000668386 206131357 /nfs/dbraw/zinc/13/13/57/206131357.db2.gz UQJRBIISOODTOD-WEVVVXLNSA-N -1 1 357.229 2.202 50 0 FEAAMM O=S(=O)([N-]c1cccc(N2CCCS2(=O)=O)c1)c1ccccc1 ZINC000005328920 206194625 /nfs/dbraw/zinc/19/46/25/206194625.db2.gz RZPRRAHAOHNJAK-UHFFFAOYSA-N -1 1 352.437 2.027 50 0 FEAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000101508513 206227548 /nfs/dbraw/zinc/22/75/48/206227548.db2.gz KENXJOXZSCWWNK-UHFFFAOYSA-N -1 1 365.315 2.316 50 0 FEAAMM COc1ccc(CNC(=O)Cc2c(C)c3c([O-])cc(O)cc3oc2=O)cc1 ZINC000008490563 206218352 /nfs/dbraw/zinc/21/83/52/206218352.db2.gz GDNLUQOUDPBLHI-UHFFFAOYSA-N -1 1 369.373 2.380 50 0 FEAAMM NC(=O)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000006316280 206241360 /nfs/dbraw/zinc/24/13/60/206241360.db2.gz HHZWMAJPZDEYLW-UHFFFAOYSA-N -1 1 355.213 2.349 50 0 FEAAMM O=C(c1ccc(F)cc1)N1C(=S)[N-]C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000018098379 206324674 /nfs/dbraw/zinc/32/46/74/206324674.db2.gz FWMOGCFJSDMRDE-NTUHNPAUSA-N -1 1 370.361 2.452 50 0 FEAAMM Cc1cccc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCOCC3)cc2)c1 ZINC000013848915 206306150 /nfs/dbraw/zinc/30/61/50/206306150.db2.gz CXGHWKNIVOYKLQ-UHFFFAOYSA-N -1 1 374.462 2.197 50 0 FEAAMM O=C(c1csc(Cc2ccccc2)n1)N1CCc2[n-][nH]c(=O)c2CC1 ZINC000082146418 542685334 /nfs/dbraw/zinc/68/53/34/542685334.db2.gz GWSCPIBMMFKPHK-UHFFFAOYSA-N -1 1 354.435 2.404 50 0 FEAAMM COC(C)(C)CNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000091769160 542824774 /nfs/dbraw/zinc/82/47/74/542824774.db2.gz FKSSRZHCISOLLC-UHFFFAOYSA-N -1 1 359.470 2.393 50 0 FEAAMM CN(CCC(C)(C)O)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000091847610 542828333 /nfs/dbraw/zinc/82/83/33/542828333.db2.gz USBWDXOTHYIJFC-UHFFFAOYSA-N -1 1 373.497 2.471 50 0 FEAAMM Cc1cc(C)n(C[C@@H](C)NC(=O)c2cnc(-c3csc(C)n3)[n-]c2=O)n1 ZINC000091846308 542828580 /nfs/dbraw/zinc/82/85/80/542828580.db2.gz IQWBDTWOWKDHMX-SNVBAGLBSA-N -1 1 372.454 2.246 50 0 FEAAMM Cc1ccc(-c2ncc(C(=O)NCCc3nc(C(C)C)no3)c(=O)[n-]2)cc1 ZINC000091893606 542831646 /nfs/dbraw/zinc/83/16/46/542831646.db2.gz OZRROLPMNSWUSK-UHFFFAOYSA-N -1 1 367.409 2.224 50 0 FEAAMM COc1cc2c(cc1OC)CN([C@@H](C(=O)[O-])c1c(C)nn(C)c1C)CC2 ZINC000095383048 542965416 /nfs/dbraw/zinc/96/54/16/542965416.db2.gz KROZHZPVKWCESG-GOSISDBHSA-N -1 1 359.426 2.238 50 0 FEAAMM CSc1ccccc1[C@H](C(=O)[O-])N1CCN(Cc2nccn2C)CC1 ZINC000095385838 542966221 /nfs/dbraw/zinc/96/62/21/542966221.db2.gz BETWOVFSNXLBTO-QGZVFWFLSA-N -1 1 360.483 2.086 50 0 FEAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1C(=O)c1ccc(N2CCCC2)c(Cl)c1 ZINC000096147918 542993358 /nfs/dbraw/zinc/99/33/58/542993358.db2.gz AXXXQFBCBIPJBB-INIZCTEOSA-N -1 1 374.828 2.315 50 0 FEAAMM O=C(c1ncccc1[O-])N1CCC(c2nccn2Cc2ccccn2)CC1 ZINC000091625704 526921846 /nfs/dbraw/zinc/92/18/46/526921846.db2.gz SKJUAPBHQTTXAL-UHFFFAOYSA-N -1 1 363.421 2.447 50 0 FEAAMM CCCOc1ccc(CNC(=O)c2coc(S(=O)(=O)[N-]C)c2)c(C)c1 ZINC000252479270 549666695 /nfs/dbraw/zinc/66/66/95/549666695.db2.gz BCIQKOFUNGUWKL-UHFFFAOYSA-N -1 1 366.439 2.215 50 0 FEAAMM O=C(NCCc1n[nH]c(=O)[n-]1)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 ZINC000426484369 559735325 /nfs/dbraw/zinc/73/53/25/559735325.db2.gz BJIGOAYEHNMWRM-CYBMUJFWSA-N -1 1 373.392 2.005 50 0 FEAAMM O=C([O-])Cn1nccc1[C@@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1 ZINC000426589801 559738524 /nfs/dbraw/zinc/73/85/24/559738524.db2.gz PWBBOERWAWAUGG-OAHLLOKOSA-N -1 1 367.409 2.397 50 0 FEAAMM C[C@H]1CN(c2cc(Cl)ccc2Cl)CCN1Cc1nc(=O)n(C)[n-]1 ZINC000888096605 688545857 /nfs/dbraw/zinc/54/58/57/688545857.db2.gz CFPZSSZKPPXXBG-JTQLQIEISA-N -1 1 356.257 2.126 50 0 FEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2n(C)c1=O 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FEAAMM O=C1c2cccn2C(=O)N=C1CS(=O)(=O)[N-]c1ccccc1Cl ZINC000032611912 539945058 /nfs/dbraw/zinc/94/50/58/539945058.db2.gz CEWISHHEYAHWNT-UHFFFAOYSA-N -1 1 351.771 2.189 50 0 FEAAMM CCc1cc(=O)[n-]c(-n2ncc(C(=O)NCCc3ccccc3)c2C)n1 ZINC000038670872 539999869 /nfs/dbraw/zinc/99/98/69/539999869.db2.gz WNIOWBSQGQKWNC-UHFFFAOYSA-N -1 1 351.410 2.211 50 0 FEAAMM O=C(NC1CCCCC1)N1CCc2c(nc(-c3cccnc3)[n-]c2=O)C1 ZINC000072144776 541788202 /nfs/dbraw/zinc/78/82/02/541788202.db2.gz SJOPLOGWWSCERR-UHFFFAOYSA-N -1 1 353.426 2.232 50 0 FEAAMM CSCC[C@@H](NC(=O)Cc1c(C)n[nH]c1-c1ccc(F)cc1)C(=O)[O-] ZINC000334161111 203868748 /nfs/dbraw/zinc/86/87/48/203868748.db2.gz TZEUBUCXYXTIOV-CQSZACIVSA-N -1 1 365.430 2.389 50 0 FEAAMM COC(=O)n1c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2oc1=O ZINC000001440387 204007389 /nfs/dbraw/zinc/00/73/89/204007389.db2.gz VFWRHTRIEZPIJV-UHFFFAOYSA-N -1 1 362.363 2.318 50 0 biogenic FEAAMM COCCCNc1nc([O-])c(CC(=O)Nc2ccccc2Cl)s1 ZINC000003169937 204081072 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COc1cccc(-c2noc(C[N-]S(=O)(=O)c3cccs3)n2)c1 ZINC000041153674 205090133 /nfs/dbraw/zinc/09/01/33/205090133.db2.gz RZIPLHQTFMRXFS-UHFFFAOYSA-N -1 1 351.409 2.285 50 0 FEAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)CCSCc1ccc(F)cc1 ZINC000055326169 205214835 /nfs/dbraw/zinc/21/48/35/205214835.db2.gz CJNQYZWNEAHKNY-OAHLLOKOSA-N -1 1 363.414 2.210 50 0 FEAAMM COc1cccc(C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[n-]2)CCC3)c1 ZINC000007422611 206208702 /nfs/dbraw/zinc/20/87/02/206208702.db2.gz IPAZYCASIUPISG-UHFFFAOYSA-N -1 1 365.393 2.014 50 0 FEAAMM Cc1cc(=O)[n-]c(SCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)n1 ZINC000077320092 542367031 /nfs/dbraw/zinc/36/70/31/542367031.db2.gz CLVKMWRPECXXAS-HNNXBMFYSA-N -1 1 371.462 2.292 50 0 FEAAMM CC1(C)Cc2cc(-c3cn([C@@H](Cc4cnc[nH]4)C(=O)[O-])nn3)ccc2O1 ZINC000095356537 542958213 /nfs/dbraw/zinc/95/82/13/542958213.db2.gz NNNCMVKTKMCDBZ-HNNXBMFYSA-N -1 1 353.382 2.250 50 0 FEAAMM COc1ccc(-c2cc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)n(C)n2)cc1 ZINC000095473801 542972653 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CN(Cc1ccc2c(c1)CN(C)C2)C(=O)NCCc1nc(C(=O)[O-])cs1 ZINC000426510624 559736451 /nfs/dbraw/zinc/73/64/51/559736451.db2.gz MGFLLZRBHKZJMJ-UHFFFAOYSA-N -1 1 374.466 2.171 50 0 FEAAMM CCn1nc(C)c([C@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)c1C ZINC000670416147 571336876 /nfs/dbraw/zinc/33/68/76/571336876.db2.gz RNASZDKVMKQMCN-CYBMUJFWSA-N -1 1 370.457 2.480 50 0 FEAAMM CCN1CCCC[C@@H]1CNS(=O)(=O)c1cc(Cl)sc1C(=O)[O-] ZINC000670435486 571346518 /nfs/dbraw/zinc/34/65/18/571346518.db2.gz YZSOGGQJIAZFPN-SECBINFHSA-N -1 1 366.892 2.252 50 0 FEAAMM [O-]/N=c1/ncn(Cc2ccncc2Br)cc1Br ZINC000006393768 669959260 /nfs/dbraw/zinc/95/92/60/669959260.db2.gz AKZIWRIISFUDBV-XNTDXEJSSA-N -1 1 360.009 2.141 50 0 FEAAMM C[C@@H]1CN(c2cc(Cl)ccc2Cl)CCN1Cc1nc(=O)n(C)[n-]1 ZINC000888096608 688545710 /nfs/dbraw/zinc/54/57/10/688545710.db2.gz CFPZSSZKPPXXBG-SNVBAGLBSA-N -1 1 356.257 2.126 50 0 FEAAMM Cc1cc(-n2cc(Br)c(=O)[n-]c2=O)nc(-c2ccccc2)n1 ZINC000000856844 539334996 /nfs/dbraw/zinc/33/49/96/539334996.db2.gz 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ZINC000045500001 540215755 /nfs/dbraw/zinc/21/57/55/540215755.db2.gz ZBPZWNSQKVGRLV-UHFFFAOYSA-N -1 1 367.448 2.134 50 0 FEAAMM O=C([O-])[C@H]1C[C@@H](C(=O)N2CCCC2)CN(Cc2ccc(F)cc2F)C1 ZINC000071753242 541770608 /nfs/dbraw/zinc/77/06/08/541770608.db2.gz HTRDVGDFDNLJAZ-KGLIPLIRSA-N -1 1 352.381 2.110 50 0 FEAAMM Cc1cc2c(nc(C)n([N-]C(=O)c3c(Cl)c(C)nn3C)c2=O)s1 ZINC000002735747 204053795 /nfs/dbraw/zinc/05/37/95/204053795.db2.gz PBSURQFHBBWAPA-UHFFFAOYSA-N -1 1 351.819 2.154 50 0 FEAAMM Cc1ccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[n-]2)cc1 ZINC000004917803 204175471 /nfs/dbraw/zinc/17/54/71/204175471.db2.gz MKBJIDHLQBLEJF-UHFFFAOYSA-N -1 1 367.430 2.463 50 0 FEAAMM COc1ccc(NC(=O)[C@@H](Cc2ccccc2OC)c2nn[n-]n2)cc1 ZINC000005670569 204219400 /nfs/dbraw/zinc/21/94/00/204219400.db2.gz REQOZUSKYVNTIY-HNNXBMFYSA-N -1 1 353.382 2.182 50 0 FEAAMM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(OC)c1OC ZINC000005721320 204222393 /nfs/dbraw/zinc/22/23/93/204222393.db2.gz QUGQBWRIIPLVNZ-KPKJPENVSA-N -1 1 351.384 2.357 50 0 FEAAMM COc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc(OC)c1OC ZINC000005721320 204222396 /nfs/dbraw/zinc/22/23/96/204222396.db2.gz QUGQBWRIIPLVNZ-KPKJPENVSA-N -1 1 351.384 2.357 50 0 FEAAMM Cc1cc(C(=O)CSc2nc(N)cc(=O)[n-]2)c(C)n1CC(F)(F)F ZINC000006506392 204250529 /nfs/dbraw/zinc/25/05/29/204250529.db2.gz DUGITXWRMNKBCH-UHFFFAOYSA-N -1 1 360.361 2.308 50 0 FEAAMM COC(=O)c1sc2[n-]c(COC(=O)c3cccs3)nc(=O)c2c1C ZINC000008458603 204332039 /nfs/dbraw/zinc/33/20/39/204332039.db2.gz JCQINHXRTDSEOH-UHFFFAOYSA-N -1 1 364.404 2.498 50 0 FEAAMM CCc1c(C)nc(SCC(=O)Nc2cc(OC)ccc2OC)[n-]c1=O ZINC000013465049 204530310 /nfs/dbraw/zinc/53/03/10/204530310.db2.gz SUWQVOBAXALDEX-UHFFFAOYSA-N -1 1 363.439 2.389 50 0 FEAAMM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)ccc1OC ZINC000016650383 206320435 /nfs/dbraw/zinc/32/04/35/206320435.db2.gz FHVIUTXUWJVWKB-UHFFFAOYSA-N -1 1 362.407 2.058 50 0 FEAAMM Cc1cc(C)c(S(=O)(=O)Nc2cnn(CC(F)F)c2)cc1C(=O)[O-] ZINC000076016763 542224236 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O=S(=O)([N-]CCN1CCCC[C@@H]1CO)c1cc(Cl)c(Cl)s1 ZINC000670433938 571346076 /nfs/dbraw/zinc/34/60/76/571346076.db2.gz RFECSUJQJRCFKV-SECBINFHSA-N -1 1 373.327 2.180 50 0 FEAAMM CCc1cc(=O)n2[n-]c(NC(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)nc2n1 ZINC000622992596 676514622 /nfs/dbraw/zinc/51/46/22/676514622.db2.gz QXAGQMFJBLKGAR-NXEZZACHSA-N -1 1 357.336 2.287 50 0 FEAAMM CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1 ZINC000001145643 539339400 /nfs/dbraw/zinc/33/94/00/539339400.db2.gz YWPPPUXIOQEQDD-UHFFFAOYSA-N -1 1 365.407 2.438 50 0 FEAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020204160 539673581 /nfs/dbraw/zinc/67/35/81/539673581.db2.gz LMAVYXSBBLUCFY-UHFFFAOYSA-N -1 1 352.369 2.437 50 0 FEAAMM COC(=O)C[C@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccc(C)cc1 ZINC000031072240 539897723 /nfs/dbraw/zinc/89/77/23/539897723.db2.gz KUQXNRWJNVPJJD-AWEZNQCLSA-N -1 1 352.412 2.183 50 0 FEAAMM Cc1c([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cccc1C(N)=O ZINC000032602550 539944438 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CNc1nc(C)cc(N2CCC(Oc3cccnc3C)(C(=O)[O-])CC2)n1 ZINC000072410263 136145455 /nfs/dbraw/zinc/14/54/55/136145455.db2.gz NYCTYDOXVVVHEB-UHFFFAOYSA-N -1 1 357.414 2.033 50 0 FEAAMM CCCC(=O)N(Cc1ccccc1OC)c1nn2c([n-]1)nc(C)c(C)c2=O ZINC000101860926 543046601 /nfs/dbraw/zinc/04/66/01/543046601.db2.gz RGLNXKXZLGVCNH-UHFFFAOYSA-N -1 1 369.425 2.376 50 0 FEAAMM CCc1nnc(CN(CC)C(=O)c2cnc(-c3csc(C)n3)[n-]c2=O)o1 ZINC000091574133 522726221 /nfs/dbraw/zinc/72/62/21/522726221.db2.gz QEGTTZLENJAAOB-UHFFFAOYSA-N -1 1 374.426 2.222 50 0 FEAAMM Cc1nc(-c2ncc(C(=O)NCC3(Cn4cccn4)CC3)c(=O)[n-]2)cs1 ZINC000091519052 526624881 /nfs/dbraw/zinc/62/48/81/526624881.db2.gz FIASSRMJDCGDLZ-UHFFFAOYSA-N -1 1 370.438 2.021 50 0 FEAAMM O=C(Cc1ccc(O)c(Cl)c1)N1CCc2nc(-c3cn[nH]c3)[nH]c2C1 ZINC000215836701 548674293 /nfs/dbraw/zinc/67/42/93/548674293.db2.gz MIFXJUWZMPARRH-UHFFFAOYSA-N -1 1 357.801 2.286 50 0 FEAAMM CC(C)c1noc([C@@H](C)[N-]S(=O)(=O)c2cccc3nsnc32)n1 ZINC000670455586 571353997 /nfs/dbraw/zinc/35/39/97/571353997.db2.gz IRGRSDULVAZIEU-MRVPVSSYSA-N -1 1 353.429 2.237 50 0 FEAAMM CCCc1cc(=O)n(-c2ccc(C(=O)NCc3noc(C4CC4)n3)cc2)[n-]1 ZINC000670456668 571354645 /nfs/dbraw/zinc/35/46/45/571354645.db2.gz QMKGLMQTSPJFJR-UHFFFAOYSA-N -1 1 367.409 2.309 50 0 FEAAMM O=c1[nH]nc(SCc2cc(=O)oc3cc([O-])ccc23)n1-c1cccnc1 ZINC000001033877 539337086 /nfs/dbraw/zinc/33/70/86/539337086.db2.gz VIVLDENDWQEDRW-UHFFFAOYSA-N -1 1 368.374 2.060 50 0 FEAAMM CCN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000003215640 539360988 /nfs/dbraw/zinc/36/09/88/539360988.db2.gz ADDQJSIZTDUBSD-UHFFFAOYSA-N -1 1 373.478 2.265 50 0 FEAAMM O=C(Cc1cc(=O)oc2cc([O-])ccc12)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000004073277 539375481 /nfs/dbraw/zinc/37/54/81/539375481.db2.gz NDCKGNPLTQBZIY-XOBRGWDASA-N -1 1 357.406 2.195 50 0 biogenic FEAAMM O=C(COC(=O)c1cnn(-c2ccccc2F)c1)c1ccc([O-])cc1O ZINC000057575827 540803034 /nfs/dbraw/zinc/80/30/34/540803034.db2.gz GEZMZVYRFJWXNX-UHFFFAOYSA-N -1 1 356.309 2.462 50 0 FEAAMM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1 ZINC000045865994 209326069 /nfs/dbraw/zinc/32/60/69/209326069.db2.gz BYWILMDMZBKRCM-UHFFFAOYSA-N -1 1 351.449 2.380 50 0 FEAAMM O=C(Cc1nn[n-]n1)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 ZINC000067804719 541515187 /nfs/dbraw/zinc/51/51/87/541515187.db2.gz UCSNDLWEDGJCRN-UHFFFAOYSA-N -1 1 371.832 2.192 50 0 FEAAMM COc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)c2nn[n-]n2)c(OC)c1 ZINC000004599305 207030867 /nfs/dbraw/zinc/03/08/67/207030867.db2.gz MDVHMQWDAMJIEK-HNNXBMFYSA-N -1 1 371.372 2.321 50 0 FEAAMM O=S(=O)([N-]c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000006552014 207146501 /nfs/dbraw/zinc/14/65/01/207146501.db2.gz NTJBKJBVFAUMLB-UHFFFAOYSA-N -1 1 366.464 2.272 50 0 FEAAMM Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007421187 207195068 /nfs/dbraw/zinc/19/50/68/207195068.db2.gz GPAIREFTJGZCLV-AWEZNQCLSA-N -1 1 367.409 2.287 50 0 FEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3CC3)c2)cc1 ZINC000010516707 207301440 /nfs/dbraw/zinc/30/14/40/207301440.db2.gz RTZUJIDASZGCAX-UHFFFAOYSA-N -1 1 366.464 2.237 50 0 FEAAMM C[C@H]1CN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CCO1 ZINC000011501399 207313980 /nfs/dbraw/zinc/31/39/80/207313980.db2.gz FEYFHOAWVPKGCK-AWEZNQCLSA-N -1 1 360.435 2.348 50 0 FEAAMM COc1cc(NC(=O)COc2ccccc2)ccc1[N-]S(C)(=O)=O ZINC000032818586 208047604 /nfs/dbraw/zinc/04/76/04/208047604.db2.gz VAIHZHRGIJFCJA-UHFFFAOYSA-N -1 1 350.396 2.084 50 0 FEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(-n3ccc(C(N)=O)n3)c2)cc1 ZINC000032932369 208057643 /nfs/dbraw/zinc/05/76/43/208057643.db2.gz OMPMBKFINLCIOI-UHFFFAOYSA-N -1 1 356.407 2.080 50 0 FEAAMM COc1cc(NC(=O)Cc2ccc(F)cc2)ccc1[N-]S(C)(=O)=O ZINC000033067310 208071858 /nfs/dbraw/zinc/07/18/58/208071858.db2.gz XDHJMRFSTBLHPO-UHFFFAOYSA-N -1 1 352.387 2.387 50 0 FEAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)Nc1ncc(Cl)cc1Cl ZINC000033324842 208087527 /nfs/dbraw/zinc/08/75/27/208087527.db2.gz ZCMLKDBUAJFAHK-UHFFFAOYSA-N -1 1 371.209 2.491 50 0 FEAAMM O=C(c1ccco1)N1CCN(Cc2cc(=O)oc3cc([O-])ccc23)CC1 ZINC000021763293 220366598 /nfs/dbraw/zinc/36/65/98/220366598.db2.gz QZVFFWRQVYXHHQ-UHFFFAOYSA-N -1 1 354.362 2.050 50 0 FEAAMM CN(Cc1cc[nH]n1)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000091951190 209007192 /nfs/dbraw/zinc/00/71/92/209007192.db2.gz VZMDKICLQPAWEG-UHFFFAOYSA-N -1 1 367.453 2.233 50 0 FEAAMM COc1ccc(CN2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)cc1Cl ZINC000095362849 209030171 /nfs/dbraw/zinc/03/01/71/209030171.db2.gz DLWKUQCXGJDDLO-ZDUSSCGKSA-N -1 1 366.845 2.246 50 0 FEAAMM COC(=O)C[C@@H](c1c(C)[n-][nH]c1=O)c1cc2cccc3c2n(c1=O)CCC3 ZINC000095472876 209057114 /nfs/dbraw/zinc/05/71/14/209057114.db2.gz OTEKVWGNRTXUPD-CQSZACIVSA-N -1 1 367.405 2.380 50 0 FEAAMM O=C(NC1CCC(N2C(=O)CCC2=O)CC1)c1ccc(Cl)cc1[O-] ZINC000089768429 542770086 /nfs/dbraw/zinc/77/00/86/542770086.db2.gz KREQQSZITWKYPF-UHFFFAOYSA-N -1 1 350.802 2.236 50 0 FEAAMM Cc1nc(-c2ncc(C(=O)N[C@H]3COC4(CCCC4)C3)c(=O)[n-]2)cs1 ZINC000091724745 542821150 /nfs/dbraw/zinc/82/11/50/542821150.db2.gz QXKVYJKGWMSFCY-LLVKDONJSA-N -1 1 360.439 2.446 50 0 FEAAMM C[C@@H](NC(=O)CN1CCC[C@@H](C(=O)[O-])C1)c1ccc(Br)cc1 ZINC000237594655 525103755 /nfs/dbraw/zinc/10/37/55/525103755.db2.gz OMKFKEWNSPJPBH-DGCLKSJQSA-N -1 1 369.259 2.423 50 0 FEAAMM CSc1ccc(CN(CCO)C(=O)c2cnc(C3CC3)[n-]c2=O)cc1 ZINC000091574129 525991619 /nfs/dbraw/zinc/99/16/19/525991619.db2.gz ZCPSFXAAEWYKRJ-UHFFFAOYSA-N -1 1 359.451 2.004 50 0 FEAAMM Cc1nc(-c2ncc(C(=O)N(Cc3cnn(C)c3)C3CC3)c(=O)[n-]2)cs1 ZINC000091390801 526624836 /nfs/dbraw/zinc/62/48/36/526624836.db2.gz JHJAVQBJHAAAOD-UHFFFAOYSA-N -1 1 370.438 2.152 50 0 FEAAMM Cc1cc(C(=O)N(C)C[C@H](C)c2nn[n-]n2)ccc1NC(=O)CC(C)C ZINC000183422767 547657038 /nfs/dbraw/zinc/65/70/38/547657038.db2.gz WSTFERNHZLYOJY-ZDUSSCGKSA-N -1 1 358.446 2.368 50 0 FEAAMM Cc1cc([O-])c(C2=Nc3c(C(N)=O)cnn3[C@H](c3cccs3)C2)c(=O)o1 ZINC000198840075 548663029 /nfs/dbraw/zinc/66/30/29/548663029.db2.gz JNPHDDBGZIONBF-NSHDSACASA-N -1 1 370.390 2.125 50 0 FEAAMM CCOC(C)(C)C(=O)N1CCc2nc(-c3cccc(C(=O)[O-])c3)[nH]c2C1 ZINC000218978595 548691979 /nfs/dbraw/zinc/69/19/79/548691979.db2.gz YRAQBFJEKJWWFE-UHFFFAOYSA-N -1 1 357.410 2.475 50 0 FEAAMM CCCc1cc(=O)n(-c2ccc(C(=O)N[C@H](CC)C3CC(O)C3)cc2)[n-]1 ZINC000220671517 548702587 /nfs/dbraw/zinc/70/25/87/548702587.db2.gz DQCNLDQCAMNBCS-IUPXNIOVSA-N -1 1 357.454 2.397 50 0 FEAAMM O=S(=O)([N-][C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1)c1ccc(F)c(F)c1F ZINC000244899343 548898082 /nfs/dbraw/zinc/89/80/82/548898082.db2.gz ZICLZBLVQOXXBY-KCWFYHRYSA-N -1 1 372.368 2.289 50 0 FEAAMM Cc1csc2nc(CNC(=O)[C@@H](C)Sc3nc(C)cc(=O)[n-]3)cn12 ZINC000299792991 553614984 /nfs/dbraw/zinc/61/49/84/553614984.db2.gz HKTVFTZVFXHBNU-SNVBAGLBSA-N -1 1 363.468 2.305 50 0 FEAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)N2CCC(c3ncncc3C)CC2)n1 ZINC000299795623 553615866 /nfs/dbraw/zinc/61/58/66/553615866.db2.gz MZIVKLHFKOKXHX-CYBMUJFWSA-N -1 1 373.482 2.476 50 0 FEAAMM CCOC(=O)c1[nH]c(C)c(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)c1C ZINC000084794476 571100443 /nfs/dbraw/zinc/10/04/43/571100443.db2.gz QRUPTBGNZCXXSZ-UHFFFAOYSA-N -1 1 354.432 2.456 50 0 FEAAMM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000000713442 539332432 /nfs/dbraw/zinc/33/24/32/539332432.db2.gz YRHDAVZQMSEEIT-UHFFFAOYSA-N -1 1 363.391 2.354 50 0 FEAAMM COC(=O)c1ccc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CC3)cc1 ZINC000002328036 539347018 /nfs/dbraw/zinc/34/70/18/539347018.db2.gz LTOSGTJMVNKJBK-UHFFFAOYSA-N -1 1 364.357 2.302 50 0 FEAAMM COc1cc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1 ZINC000002636330 539349916 /nfs/dbraw/zinc/34/99/16/539349916.db2.gz TUHLQMGQKSCTOH-UHFFFAOYSA-N -1 1 350.396 2.463 50 0 FEAAMM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1O ZINC000006623462 539431257 /nfs/dbraw/zinc/43/12/57/539431257.db2.gz WYFGAPMZRGQTAV-UHFFFAOYSA-N -1 1 359.306 2.493 50 0 FEAAMM Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007421024 539457062 /nfs/dbraw/zinc/45/70/62/539457062.db2.gz VONUWMPFTBQCBI-UHFFFAOYSA-N -1 1 359.336 2.411 50 0 FEAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCN(c2ccc(O)cc2)CC1 ZINC000020202869 539673561 /nfs/dbraw/zinc/67/35/61/539673561.db2.gz DVCFYDBYFXXHEX-UHFFFAOYSA-N -1 1 350.378 2.003 50 0 FEAAMM Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)[O-])cc12 ZINC000032916837 539959528 /nfs/dbraw/zinc/95/95/28/539959528.db2.gz IBCIUZOIGXKYSG-UHFFFAOYSA-N -1 1 356.426 2.098 50 0 FEAAMM NC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000049421102 540389688 /nfs/dbraw/zinc/38/96/88/540389688.db2.gz BVTUQHKFPZAHJR-LBPRGKRZSA-N -1 1 354.435 2.353 50 0 FEAAMM Cc1nc(-c2ccncc2)[n-]c(=O)c1CC(=O)NCCCc1ccccc1 ZINC000056068384 540699220 /nfs/dbraw/zinc/69/92/20/540699220.db2.gz RRXFGNGXBIZXRL-UHFFFAOYSA-N -1 1 362.433 2.432 50 0 FEAAMM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1F ZINC000045947276 209329229 /nfs/dbraw/zinc/32/92/29/209329229.db2.gz BDISMBRBNAFXSQ-UHFFFAOYSA-N -1 1 355.343 2.342 50 0 FEAAMM COc1cc2c(cc1[N-]S(C)(=O)=O)[C@H](c1c(C)noc1C)CC(=O)N2 ZINC000065387497 541236406 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C[C@@H](C(=O)N[C@@H]1CCOc2ccccc21)S(=O)(=O)c1ccc([O-])cc1 ZINC000069163556 541664932 /nfs/dbraw/zinc/66/49/32/541664932.db2.gz HODUWWQSRDZBLS-BLLLJJGKSA-N -1 1 361.419 2.194 50 0 FEAAMM C[C@H](C(=O)N[C@@H]1CCOc2ccccc21)S(=O)(=O)c1ccc([O-])cc1 ZINC000069163558 541664961 /nfs/dbraw/zinc/66/49/61/541664961.db2.gz HODUWWQSRDZBLS-MLGOLLRUSA-N -1 1 361.419 2.194 50 0 FEAAMM COc1ccc(-c2n[nH]c(NC(=O)Cc3ccccc3C(=O)[O-])n2)cc1 ZINC000071287364 541766690 /nfs/dbraw/zinc/76/66/90/541766690.db2.gz FCKIFYPEBVNZNL-UHFFFAOYSA-N -1 1 352.350 2.360 50 0 FEAAMM CCOC(=O)C[C@@H](c1cnn(C)c1C)c1c([O-])[nH]c2ccccc2c1=O ZINC000072405827 541805634 /nfs/dbraw/zinc/80/56/34/541805634.db2.gz FVALNBYWFJAJOV-ZDUSSCGKSA-N -1 1 355.394 2.361 50 0 FEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000004085419 204120921 /nfs/dbraw/zinc/12/09/21/204120921.db2.gz VDTNAIZDHHJYFI-UHFFFAOYSA-N -1 1 367.357 2.395 50 0 biogenic FEAAMM Cc1ccc(C)c(-n2c([O-])c([C@H]3OC(=O)c4ccccc43)c(=O)[nH]c2=O)c1 ZINC000009045169 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CN(C)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Br)cc2[O-])C1 ZINC000058311714 205270557 /nfs/dbraw/zinc/27/05/57/205270557.db2.gz GPPIDVXBVVFXNE-SNVBAGLBSA-N -1 1 355.232 2.095 50 0 FEAAMM O=C1C[C@H]([N-]S(=O)(=O)c2cc(F)ccc2F)CN1c1ccccc1 ZINC000005221820 206193164 /nfs/dbraw/zinc/19/31/64/206193164.db2.gz ZHYXXJKHCGJNDH-LBPRGKRZSA-N -1 1 352.362 2.049 50 0 FEAAMM O=C1C[C@@H]([N-]S(=O)(=O)c2cc(F)ccc2F)CN1c1cccc(F)c1 ZINC000005222166 206193343 /nfs/dbraw/zinc/19/33/43/206193343.db2.gz ICTGDCNFRHGROG-GFCCVEGCSA-N -1 1 370.352 2.188 50 0 FEAAMM CCC[C@@H](O)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000154637332 206220259 /nfs/dbraw/zinc/22/02/59/206220259.db2.gz DTHZQDIKORUCTC-MRXNPFEDSA-N -1 1 362.451 2.378 50 0 FEAAMM COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000005976266 206241001 /nfs/dbraw/zinc/24/10/01/206241001.db2.gz NWJKQIVHIJCRPG-UHFFFAOYSA-N -1 1 364.379 2.153 50 0 FEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 ZINC000012200104 206288861 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O=C([O-])Cn1nccc1[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1 ZINC000426589800 559738550 /nfs/dbraw/zinc/73/85/50/559738550.db2.gz PWBBOERWAWAUGG-HNNXBMFYSA-N -1 1 367.409 2.397 50 0 FEAAMM Cc1nn(C)c(Cl)c1CN1CCC[C@H](c2ccnn2CC(=O)[O-])C1 ZINC000426667000 559739897 /nfs/dbraw/zinc/73/98/97/559739897.db2.gz NCHVJIBEVMVTHD-LBPRGKRZSA-N -1 1 351.838 2.043 50 0 FEAAMM CC(C)Cc1cc(C[N-]S(=O)(=O)c2cccc3nsnc32)on1 ZINC000670457675 571355227 /nfs/dbraw/zinc/35/52/27/571355227.db2.gz JSZWYLDYNUDIKY-UHFFFAOYSA-N -1 1 352.441 2.356 50 0 FEAAMM C[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2OC)C2CC2)co1 ZINC000121038263 671941207 /nfs/dbraw/zinc/94/12/07/671941207.db2.gz OLLIIRWJOXXMIY-UHFFFAOYSA-N -1 1 364.423 2.001 50 0 FEAAMM COc1ccc(OC)c(S(=O)(=O)Nc2ccc(CC(=O)[O-])cc2)c1 ZINC000004001817 539375068 /nfs/dbraw/zinc/37/50/68/539375068.db2.gz KRVAMTIHIOPOLY-UHFFFAOYSA-N -1 1 351.380 2.132 50 0 FEAAMM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c4ccccc4ccc3N(C)C2)C1=O ZINC000009015760 539496638 /nfs/dbraw/zinc/49/66/38/539496638.db2.gz 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O=C1Cc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OC(F)(F)O4)ccc2N1 ZINC000007726574 207204287 /nfs/dbraw/zinc/20/42/87/207204287.db2.gz HOEVVHVWRXRRSI-UHFFFAOYSA-N -1 1 368.317 2.304 50 0 FEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1 ZINC000008964430 207252655 /nfs/dbraw/zinc/25/26/55/207252655.db2.gz HVJNHJGEMCDGEB-UHFFFAOYSA-N -1 1 361.423 2.224 50 0 FEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3nncn3C)cc2)cc1OC ZINC000032833678 208047468 /nfs/dbraw/zinc/04/74/68/208047468.db2.gz BLZDYXZXUKFUOW-UHFFFAOYSA-N -1 1 374.422 2.300 50 0 FEAAMM Cc1cc(C[C@@H](C)NC(=O)c2cnc(COc3ccccc3)[n-]c2=O)[nH]n1 ZINC000092061906 209015140 /nfs/dbraw/zinc/01/51/40/209015140.db2.gz CILBSQIOISQRNL-GFCCVEGCSA-N -1 1 367.409 2.154 50 0 FEAAMM Cc1nn2c([n-]1)nc(C[N@H+]1CCC[C@H](c3ccc(C(=O)[O-])cc3)C1)cc2=O ZINC000095376900 209038480 /nfs/dbraw/zinc/03/84/80/209038480.db2.gz LMNIJAISSDBZPA-HNNXBMFYSA-N -1 1 367.409 2.216 50 0 FEAAMM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000039470853 136119130 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Cc1ccc(-n2cccn2)cc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000252483296 549668209 /nfs/dbraw/zinc/66/82/09/549668209.db2.gz DYPZGUZSJKTXPZ-UHFFFAOYSA-N -1 1 368.418 2.476 50 0 FEAAMM COCc1nc([C@H]2C[C@H](NC(=O)c3cc(F)ccc3OC)C2)cc(=O)[n-]1 ZINC000253535026 549690648 /nfs/dbraw/zinc/69/06/48/549690648.db2.gz DVILADLCSSYYAX-UMSPYCQHSA-N -1 1 361.373 2.152 50 0 FEAAMM COCc1nc([C@H]2C[C@H](NC(=O)CCc3scnc3C)C2)cc(=O)[n-]1 ZINC000253535189 549690753 /nfs/dbraw/zinc/69/07/53/549690753.db2.gz GSAQKVXHJTUQNF-HAQNSBGRSA-N -1 1 362.455 2.089 50 0 FEAAMM C[C@H](NC(=O)c1cc(C2CC2)nc2ccccc21)c1nc(CC(=O)[O-])n[nH]1 ZINC000426632964 559739353 /nfs/dbraw/zinc/73/93/53/559739353.db2.gz YGNFHTBLNDALSW-JTQLQIEISA-N -1 1 365.393 2.348 50 0 FEAAMM C[C@H](NC(=O)c1cc(C2CC2)nc2ccccc21)c1nnc(CC(=O)[O-])[nH]1 ZINC000426632964 559739354 /nfs/dbraw/zinc/73/93/54/559739354.db2.gz YGNFHTBLNDALSW-JTQLQIEISA-N -1 1 365.393 2.348 50 0 FEAAMM COC(=O)C[C@H](c1cccc(O)c1)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000205959741 570547252 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COCCNc1nc([O-])c(CC(=O)Nc2cccc(Cl)c2C)s1 ZINC000003374394 539364576 /nfs/dbraw/zinc/36/45/76/539364576.db2.gz SQPLGPFIJBSGKH-LBPRGKRZSA-N -1 1 355.847 2.211 50 0 FEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NC[C@H](O)c1ccccc1 ZINC000004088567 539376609 /nfs/dbraw/zinc/37/66/09/539376609.db2.gz GPMHQISNBQJLJY-KRWDZBQOSA-N -1 1 353.374 2.199 50 0 biogenic FEAAMM O=S(=O)([N-]c1cccc(N2CCCS2(=O)=O)c1)c1cccc(F)c1 ZINC000005328925 539408296 /nfs/dbraw/zinc/40/82/96/539408296.db2.gz ISNQJDBHDHBKQK-UHFFFAOYSA-N -1 1 370.427 2.166 50 0 FEAAMM COc1ccc(CCC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[n-]2)cc1 ZINC000007419256 539457018 /nfs/dbraw/zinc/45/70/18/539457018.db2.gz OFKFWRRXCQYVSV-UHFFFAOYSA-N -1 1 367.409 2.152 50 0 FEAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)COc2ccccc2)[n-]c1=O ZINC000007422031 539457208 /nfs/dbraw/zinc/45/72/08/539457208.db2.gz KUNOGSGOLXAMPQ-UHFFFAOYSA-N -1 1 367.409 2.152 50 0 FEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2cccc(OC)c2)n1 ZINC000007420204 539457329 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O=c1[nH]c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2[nH]1 ZINC000001062404 219361754 /nfs/dbraw/zinc/36/17/54/219361754.db2.gz PVFQCUHLRWBVTD-UHFFFAOYSA-N -1 1 368.212 2.420 50 0 FEAAMM O=C(COC(=O)c1ccc(N2CCCCCC2)nc1)[N-]C(=O)c1ccco1 ZINC000031508753 539908860 /nfs/dbraw/zinc/90/88/60/539908860.db2.gz RJPRYYPXVXMECY-UHFFFAOYSA-N -1 1 371.393 2.168 50 0 FEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2snnc2C)n1 ZINC000038741178 540000273 /nfs/dbraw/zinc/00/02/73/540000273.db2.gz ZHLAESRQOPPWNA-UHFFFAOYSA-N -1 1 359.415 2.041 50 0 FEAAMM CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)NCCc2ccccc2)o1 ZINC000040088754 540005562 /nfs/dbraw/zinc/00/55/62/540005562.db2.gz YBAQWULJUMDLBR-UHFFFAOYSA-N -1 1 350.440 2.329 50 0 FEAAMM COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(F)cc3)n2)c1 ZINC000041153626 540013320 /nfs/dbraw/zinc/01/33/20/540013320.db2.gz GSFSPWOUILYLKW-UHFFFAOYSA-N -1 1 363.370 2.363 50 0 FEAAMM Cc1cc(C)n(-c2cccc(CN3CCc4nc[nH]c4[C@H]3C(=O)[O-])c2)n1 ZINC000072410128 541806464 /nfs/dbraw/zinc/80/64/64/541806464.db2.gz XMUBKAAFWDTEAD-SFHVURJKSA-N -1 1 351.410 2.396 50 0 FEAAMM O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000016607234 220189276 /nfs/dbraw/zinc/18/92/76/220189276.db2.gz HBDGNUHUMZVXRH-INIZCTEOSA-N -1 1 360.435 2.396 50 0 FEAAMM O=C([O-])CN1CCC[C@H]1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1 ZINC000023153392 211377288 /nfs/dbraw/zinc/37/72/88/211377288.db2.gz QCJIVJVHVLRLCG-AWEZNQCLSA-N -1 1 374.466 2.111 50 0 FEAAMM COc1ccc(OC)c(C[C@H](C(=O)Nc2ccccc2C)c2nn[n-]n2)c1 ZINC000000931787 210290327 /nfs/dbraw/zinc/29/03/27/210290327.db2.gz VCCFPBSDVCDUCL-HNNXBMFYSA-N -1 1 367.409 2.490 50 0 FEAAMM CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCCN1CCc2ccccc2C1 ZINC000064983727 221161747 /nfs/dbraw/zinc/16/17/47/221161747.db2.gz KRZZGOZOQJPCPG-UHFFFAOYSA-N -1 1 369.465 2.232 50 0 FEAAMM CCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1nc3ccccc3n1C)C2 ZINC000067674634 221268618 /nfs/dbraw/zinc/26/86/18/221268618.db2.gz WIQOHOAQQAJTKS-ZDUSSCGKSA-N -1 1 367.453 2.477 50 0 FEAAMM C[C@H](C(=O)N[C@H]1CCOc2ccccc21)S(=O)(=O)c1ccc([O-])cc1 ZINC000069163560 221321817 /nfs/dbraw/zinc/32/18/17/221321817.db2.gz HODUWWQSRDZBLS-WBMJQRKESA-N -1 1 361.419 2.194 50 0 FEAAMM CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccc(NC(=O)CN2CCCC2)cc1 ZINC000071288558 221340698 /nfs/dbraw/zinc/34/06/98/221340698.db2.gz NOTODOMATRSAND-HZPDHXFCSA-N -1 1 359.426 2.016 50 0 FEAAMM Cc1nc(-c2ncc(C(=O)N[C@@H]3COC4(CCCC4)C3)c(=O)[n-]2)cs1 ZINC000091724747 542821384 /nfs/dbraw/zinc/82/13/84/542821384.db2.gz QXKVYJKGWMSFCY-NSHDSACASA-N -1 1 360.439 2.446 50 0 FEAAMM COc1ccc2c(c1)[C@@H](C(=O)N(C)CC(=O)c1ccc([O-])cc1)CC(=O)N2 ZINC000091713736 542821562 /nfs/dbraw/zinc/82/15/62/542821562.db2.gz YMDAIPDLVDQFFR-INIZCTEOSA-N -1 1 368.389 2.168 50 0 FEAAMM O=C(NCc1cccc(-n2cccn2)c1)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091895976 542831657 /nfs/dbraw/zinc/83/16/57/542831657.db2.gz MZWRSPVXQPIIKV-UHFFFAOYSA-N -1 1 372.388 2.360 50 0 FEAAMM Cc1nc2ccc(CC(=O)N3C[C@@H](C(=O)[O-])[C@H](c4ccccn4)C3)cc2[nH]1 ZINC000092098766 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