smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCNCc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000013730312 170583433 /nfs/dbraw/zinc/58/34/33/170583433.db2.gz KLQCBLMZMMXHTK-UHFFFAOYSA-N -1 3 273.332 3.535 40 0 CHABHM Cc1cccc2sc(-c3ccc(N)cc3[O-])nc21 ZINC000045946635 175388182 /nfs/dbraw/zinc/38/81/82/175388182.db2.gz YWTZTSAZDWYTQW-UHFFFAOYSA-N -1 3 256.330 3.560 40 0 CHABHM O=c1c(Br)c[n-]c2cc(Cl)c(Cl)cc12 ZINC000041702160 566897722 /nfs/dbraw/zinc/89/77/22/566897722.db2.gz RBECMAOZDWNJDH-UHFFFAOYSA-N -1 3 292.947 3.597 40 0 CHABHM O=Cc1cc(-c2cc(F)cc(Cl)c2)ccc1[O-] ZINC000065341955 567110448 /nfs/dbraw/zinc/11/04/48/567110448.db2.gz QSGJIYNZJIIZPT-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM CC(C)Oc1ccc(-c2ccc([O-])c(C=O)c2)cc1F ZINC000096312899 567894727 /nfs/dbraw/zinc/89/47/27/567894727.db2.gz KRUBMBZVHUDKSO-UHFFFAOYSA-N -1 3 274.291 3.798 40 0 CHABHM Cc1ccc(Cl)cc1[N-]c1nnc(-c2ccncc2)o1 ZINC000027752989 570393306 /nfs/dbraw/zinc/39/33/06/570393306.db2.gz JDQKIHDKAZTXHD-UHFFFAOYSA-N -1 3 286.722 3.837 40 0 CHABHM Cc1cc(SC(=O)c2ccc(F)cc2)[n-]c(=S)n1 ZINC000005537501 170110553 /nfs/dbraw/zinc/11/05/53/170110553.db2.gz PZWPVYXBFCLGIC-UHFFFAOYSA-N -1 3 280.349 3.519 40 0 CHABHM CC(C)(C)NCc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000020875459 171277255 /nfs/dbraw/zinc/27/72/55/171277255.db2.gz ZDLLJYDUSXAOFT-UHFFFAOYSA-N -1 3 273.332 3.533 40 0 CHABHM FC(F)(F)c1nnc(SCc2ccccc2Cl)[n-]1 ZINC000078406814 177338904 /nfs/dbraw/zinc/33/89/04/177338904.db2.gz KWNLMVMPJKMFEZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM FC(F)(F)c1n[n-]c(SCc2ccccc2Cl)n1 ZINC000078406814 177338906 /nfs/dbraw/zinc/33/89/06/177338906.db2.gz KWNLMVMPJKMFEZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM FC(F)(F)c1nc(SCc2ccccc2Cl)n[n-]1 ZINC000078406814 177338908 /nfs/dbraw/zinc/33/89/08/177338908.db2.gz KWNLMVMPJKMFEZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM O=C([N-]c1c(F)cccc1F)c1cc2ccccc2o1 ZINC000015011163 567943637 /nfs/dbraw/zinc/94/36/37/567943637.db2.gz PEWPKHONXIUNBB-UHFFFAOYSA-N -1 3 273.238 3.963 40 0 CHABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(F)cc2C)c1 ZINC000041091159 1125431798 /nfs/dbraw/zinc/43/17/98/1125431798.db2.gz ZFDLTMOHHAKRJQ-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM O=C(C(=S)[N-]c1ccccc1Cl)c1ccccc1 ZINC000003846926 567853826 /nfs/dbraw/zinc/85/38/26/567853826.db2.gz VSLMVHRUGRGMKA-UHFFFAOYSA-N -1 3 275.760 3.962 40 0 CHABHM CSc1nnc(-c2ccccc2[O-])n1-c1ccc(C)cc1 ZINC000000419963 567929702 /nfs/dbraw/zinc/92/97/02/567929702.db2.gz FFOZQGAGCFESCP-UHFFFAOYSA-N -1 3 297.383 3.670 40 0 CHABHM FC(F)c1nnc(SCc2cccc(Cl)c2)[n-]1 ZINC000216927224 570306848 /nfs/dbraw/zinc/30/68/48/570306848.db2.gz NIDJTIVQIPHRJJ-UHFFFAOYSA-N -1 3 275.711 3.688 40 0 CHABHM FC(F)c1n[n-]c(SCc2cccc(Cl)c2)n1 ZINC000216927224 570306849 /nfs/dbraw/zinc/30/68/49/570306849.db2.gz NIDJTIVQIPHRJJ-UHFFFAOYSA-N -1 3 275.711 3.688 40 0 CHABHM FC(F)c1nc(SCc2cccc(Cl)c2)n[n-]1 ZINC000216927224 570306850 /nfs/dbraw/zinc/30/68/50/570306850.db2.gz NIDJTIVQIPHRJJ-UHFFFAOYSA-N -1 3 275.711 3.688 40 0 CHABHM CCCOc1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312802 570359395 /nfs/dbraw/zinc/35/93/95/570359395.db2.gz VNSBSUVHJWVMMC-UHFFFAOYSA-N -1 3 256.301 3.661 40 0 CHABHM FC(F)(F)c1nc2c([n-]1)c(Br)ccc2Cl ZINC000258330069 190038140 /nfs/dbraw/zinc/03/81/40/190038140.db2.gz CAYLSEZPEBSUFT-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM FC(F)(F)c1nc2c([n-]1)c(Cl)ccc2Br ZINC000258330069 190038141 /nfs/dbraw/zinc/03/81/41/190038141.db2.gz CAYLSEZPEBSUFT-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM [O-]c1ccc(CNc2ccc(F)cc2)c2cccnc12 ZINC000000075152 169527188 /nfs/dbraw/zinc/52/71/88/169527188.db2.gz GHTWMCDFYMKHAZ-UHFFFAOYSA-N -1 3 268.291 3.692 40 0 aggregator CHABHM CC(C)C[C@H](NCc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000043432657 175043634 /nfs/dbraw/zinc/04/36/34/175043634.db2.gz HLFGTYVWSVKBMB-NSHDSACASA-N -1 3 290.190 3.582 40 0 CHABHM O=c1cc(Nc2ccccc2Cl)[n-]n1-c1ccccc1 ZINC000016488697 260099113 /nfs/dbraw/zinc/09/91/13/260099113.db2.gz HFWJEMABRNYFLA-UHFFFAOYSA-N -1 3 285.734 3.502 40 0 CHABHM COc1ccc(NC(=O)[N-]c2onc(C)c2C)c(Cl)c1 ZINC000001751433 567843301 /nfs/dbraw/zinc/84/33/01/567843301.db2.gz ZVBYWSLVUCAGCT-UHFFFAOYSA-N -1 3 295.726 3.597 40 0 CHABHM FC(F)(F)Oc1cc2[n-]c(Cl)nc2c(Cl)c1 ZINC000396114179 567924836 /nfs/dbraw/zinc/92/48/36/567924836.db2.gz ZVMAQPUROGPPKC-UHFFFAOYSA-N -1 3 271.025 3.768 40 0 CHABHM Clc1nc2c([n-]1)c(Cl)ccc2Br ZINC000238565467 567928810 /nfs/dbraw/zinc/92/88/10/567928810.db2.gz YJHCMFOOMVDGNZ-UHFFFAOYSA-N -1 3 265.925 3.632 40 0 CHABHM Clc1nc2c([n-]1)c(Br)ccc2Cl ZINC000238565467 567928811 /nfs/dbraw/zinc/92/88/11/567928811.db2.gz YJHCMFOOMVDGNZ-UHFFFAOYSA-N -1 3 265.925 3.632 40 0 CHABHM CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1ccc([O-])cc1)C2 ZINC000002146360 567931763 /nfs/dbraw/zinc/93/17/63/567931763.db2.gz WZBMPPVYPMMRNT-DXCKQFNASA-N -1 3 274.360 3.764 40 0 in-vitro CHABHM O=C(Nc1ccccc1)Nc1ccc([O-])cc1Cl ZINC000005603992 260018621 /nfs/dbraw/zinc/01/86/21/260018621.db2.gz JQIBCXMDAAJNOR-UHFFFAOYSA-N -1 3 262.696 3.690 40 0 CHABHM Cc1cc(SC(=O)c2ccc(Cl)cc2)[n-]c(=S)n1 ZINC000006281435 170188324 /nfs/dbraw/zinc/18/83/24/170188324.db2.gz BLUSXHKNDHMBER-UHFFFAOYSA-N -1 3 296.804 3.660 40 0 CHABHM Cc1cccc([N-]S(=O)(=O)c2ccc(F)cc2C)c1C ZINC000041091166 1121429373 /nfs/dbraw/zinc/42/93/73/1121429373.db2.gz WGWYWLIHGQBJIZ-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM c1ccc2cc(Oc3ccccc3-c3nnn[n-]3)ccc2c1 ZINC000090751200 180035597 /nfs/dbraw/zinc/03/55/97/180035597.db2.gz NLXJNGJPRSDUEJ-UHFFFAOYSA-N -1 3 288.310 3.812 40 0 CHABHM c1ccc2cc(Oc3ccccc3-c3nn[n-]n3)ccc2c1 ZINC000090751200 180035599 /nfs/dbraw/zinc/03/55/99/180035599.db2.gz NLXJNGJPRSDUEJ-UHFFFAOYSA-N -1 3 288.310 3.812 40 0 CHABHM FC(F)Oc1cc2[n-]c(Cl)nc2c(Br)c1 ZINC000258840159 190038005 /nfs/dbraw/zinc/03/80/05/190038005.db2.gz ZCPQFFGQTIQEAN-UHFFFAOYSA-N -1 3 297.486 3.580 40 0 CHABHM Clc1nc2c(cc(Cl)cc2Br)[n-]1 ZINC000200890741 570294311 /nfs/dbraw/zinc/29/43/11/570294311.db2.gz NOBATVWXGQUXSJ-UHFFFAOYSA-N -1 3 265.925 3.632 40 0 CHABHM [O-]c1ccc(CN2CCCc3ccccc32)c2cccnc12 ZINC000003646579 567179998 /nfs/dbraw/zinc/17/99/98/567179998.db2.gz XFWZCGBSXBBLDJ-UHFFFAOYSA-N -1 3 290.366 3.893 40 0 CHABHM CC(C)(C)OC(=O)Nc1cc([O-])c2ccccc2c1 ZINC000034741168 567888798 /nfs/dbraw/zinc/88/87/98/567888798.db2.gz XWWZYXSURXSRAH-UHFFFAOYSA-N -1 3 259.305 3.892 40 0 CHABHM CCOc1ccc(-c2ccc([O-])c(C=O)c2)c(Cl)c1 ZINC000065342096 567896767 /nfs/dbraw/zinc/89/67/67/567896767.db2.gz XCBXRWJRCKSYPV-UHFFFAOYSA-N -1 3 276.719 3.924 40 0 CHABHM O=C([O-])c1oc2ccccc2c1OCc1ccccc1 ZINC000096510811 567898133 /nfs/dbraw/zinc/89/81/33/567898133.db2.gz MUTQIDYRDJUSQN-UHFFFAOYSA-N -1 3 268.268 3.710 40 0 CHABHM Clc1nc2c(cc(Br)cc2Cl)[n-]1 ZINC000238565900 567928909 /nfs/dbraw/zinc/92/89/09/567928909.db2.gz PQBCZKGTVBCOHV-UHFFFAOYSA-N -1 3 265.925 3.632 40 0 CHABHM CC(=O)[N-]C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000085346754 179028896 /nfs/dbraw/zinc/02/88/96/179028896.db2.gz AWVMMNXBKDMNGP-UHFFFAOYSA-N -1 3 298.125 3.530 40 0 CHABHM O=C([O-])CCCNCc1ccc(-c2ccccc2Cl)o1 ZINC000062718050 256720897 /nfs/dbraw/zinc/72/08/97/256720897.db2.gz UVOBKTLQKPQFRS-UHFFFAOYSA-N -1 3 293.750 3.554 40 0 CHABHM CC(C)Cc1c([O-])[nH]c2cc(Br)ccc2c1=O ZINC000685937478 567104894 /nfs/dbraw/zinc/10/48/94/567104894.db2.gz XFHYVQCCKJNJHQ-UHFFFAOYSA-N -1 3 296.164 3.607 40 0 CHABHM Cc1ccc2nc(-c3ccc(N)cc3[O-])sc2c1 ZINC000045923392 175386917 /nfs/dbraw/zinc/38/69/17/175386917.db2.gz GHHICEUEKOKQOF-UHFFFAOYSA-N -1 3 256.330 3.560 40 0 CHABHM CC(C)Cc1c([O-])[nH]c2c(Br)cccc2c1=O ZINC000685937216 570389072 /nfs/dbraw/zinc/38/90/72/570389072.db2.gz NNSRJVZVZIXVDK-UHFFFAOYSA-N -1 3 296.164 3.607 40 0 CHABHM CC(C)Cc1c([O-])c2cccc(Br)c2[nH]c1=O ZINC000685937216 570389074 /nfs/dbraw/zinc/38/90/74/570389074.db2.gz NNSRJVZVZIXVDK-UHFFFAOYSA-N -1 3 296.164 3.607 40 0 CHABHM S=c1[n-]c2cc3c(cc2cc1Cc1ccccc1)OCO3 ZINC000013534211 566896488 /nfs/dbraw/zinc/89/64/88/566896488.db2.gz OQMCIGHHBGFWNV-UHFFFAOYSA-N -1 3 295.363 3.843 40 0 CHABHM O=C(Cc1cccc(Cl)c1)c1cc(F)ccc1[O-] ZINC000002243275 567845461 /nfs/dbraw/zinc/84/54/61/567845461.db2.gz WKJACXUFNXGWOI-UHFFFAOYSA-N -1 3 264.683 3.610 40 0 CHABHM C[C@H]1CCCCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000034319583 567886922 /nfs/dbraw/zinc/88/69/22/567886922.db2.gz NFEVFCAOVZCHBN-NSHDSACASA-N -1 3 278.348 3.540 40 0 biogenic,in-vitro CHABHM COc1cc(CNc2cccc(C)c2)cc(Cl)c1[O-] ZINC000076273851 567890172 /nfs/dbraw/zinc/89/01/72/567890172.db2.gz PAIGTOVKAJUYPR-UHFFFAOYSA-N -1 3 277.751 3.975 40 0 CHABHM COc1ccc(NCc2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000076273811 567890338 /nfs/dbraw/zinc/89/03/38/567890338.db2.gz ZLVHIQFFMNYATA-UHFFFAOYSA-N -1 3 293.750 3.675 40 0 CHABHM CC(C)COc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000096510834 567898128 /nfs/dbraw/zinc/89/81/28/567898128.db2.gz UPEMKPKRXQPAQU-UHFFFAOYSA-N -1 3 268.696 3.819 40 0 CHABHM Cc1cccc(N2C(=S)N=NC2c2ccccc2[O-])c1C ZINC000013535829 567941710 /nfs/dbraw/zinc/94/17/10/567941710.db2.gz GEJHQENZKKVIIB-UHFFFAOYSA-N -1 3 297.383 3.545 40 0 CHABHM S=c1[n-]c2ccccc2nc1NCc1ccccc1 ZINC000006096370 170176279 /nfs/dbraw/zinc/17/62/79/170176279.db2.gz AWDIORUIMLLPTA-UHFFFAOYSA-N -1 3 267.357 3.531 40 0 CHABHM O=C(CSc1ccc(Cl)cc1)Nc1ccccc1[O-] ZINC000006884604 170253041 /nfs/dbraw/zinc/25/30/41/170253041.db2.gz NJAURXOMJSOUEV-UHFFFAOYSA-N -1 3 293.775 3.776 40 0 CHABHM FC(F)(F)c1cc2[n-]c(Cl)nc2c(Br)c1 ZINC000035899233 567861090 /nfs/dbraw/zinc/86/10/90/567861090.db2.gz FVOKVEPOZUFIPJ-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM CCS(=O)(=O)[N-]c1ccccc1Sc1ccccc1 ZINC000014223154 567868925 /nfs/dbraw/zinc/86/89/25/567868925.db2.gz DMTGHYAZITWWFI-UHFFFAOYSA-N -1 3 293.413 3.599 40 0 CHABHM O=C(Cc1ccccc1Cl)c1cc(F)ccc1[O-] ZINC000002243276 567845557 /nfs/dbraw/zinc/84/55/57/567845557.db2.gz XZUVJCMUETWFRN-UHFFFAOYSA-N -1 3 264.683 3.610 40 0 CHABHM CC(C)Cc1c([O-])c2cc(Br)ccc2[nH]c1=O ZINC000685936912 570388921 /nfs/dbraw/zinc/38/89/21/570388921.db2.gz CLKVNCQHBFCYOL-UHFFFAOYSA-N -1 3 296.164 3.607 40 0 CHABHM O=Cc1cc(-c2ccc(Cl)c(F)c2)ccc1[O-] ZINC000016946446 567030154 /nfs/dbraw/zinc/03/01/54/567030154.db2.gz ZSGISPNWFZVMTO-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM CC(C)Oc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000039043346 567043437 /nfs/dbraw/zinc/04/34/37/567043437.db2.gz MVXWVMIWZDLISY-UHFFFAOYSA-N -1 3 254.669 3.572 40 0 CHABHM Cc1noc([N-]C(=O)Nc2ccccc2C(F)(F)F)c1C ZINC000001751452 567843173 /nfs/dbraw/zinc/84/31/73/567843173.db2.gz FJYVMFQHPOBHRQ-UHFFFAOYSA-N -1 3 299.252 3.954 40 0 CHABHM O=C1C=C([O-])CC(c2ccc(-c3ccccc3)cc2)C1 ZINC000100075252 567912186 /nfs/dbraw/zinc/91/21/86/567912186.db2.gz YAXGCLXUXFATQM-UHFFFAOYSA-N -1 3 264.324 3.759 40 0 CHABHM CC(C)Cc1c([O-])[nH]c2ccc(Br)cc2c1=O ZINC000685936912 570388919 /nfs/dbraw/zinc/38/89/19/570388919.db2.gz CLKVNCQHBFCYOL-UHFFFAOYSA-N -1 3 296.164 3.607 40 0 CHABHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000041091215 1121428908 /nfs/dbraw/zinc/42/89/08/1121428908.db2.gz HVOBTYNFJHAQBK-UHFFFAOYSA-N -1 3 299.754 3.588 40 0 CHABHM [O-]c1ccc(Cl)cc1NC(=S)Nc1ccccc1 ZINC000005800058 170141672 /nfs/dbraw/zinc/14/16/72/170141672.db2.gz WSMAKVHYDXBIBN-UHFFFAOYSA-N -1 3 278.764 3.855 40 0 CHABHM O=Cc1cc(-c2ccccc2OC(F)(F)F)ccc1[O-] ZINC000021950747 171339631 /nfs/dbraw/zinc/33/96/31/171339631.db2.gz ULICSQCGNDLLBG-UHFFFAOYSA-N -1 3 282.217 3.770 40 0 CHABHM O=C(Cc1ccc(Cl)cc1)c1cc(F)ccc1[O-] ZINC000002243274 560186679 /nfs/dbraw/zinc/18/66/79/560186679.db2.gz DEQFRUBBOCSQOC-UHFFFAOYSA-N -1 3 264.683 3.610 40 0 in-vitro CHABHM Cc1cc([O-])c(Br)c(C)c1Br ZINC000001683084 567841262 /nfs/dbraw/zinc/84/12/62/567841262.db2.gz FXZIOLSEICIRBW-UHFFFAOYSA-N -1 3 279.959 3.534 40 0 CHABHM Cc1ccccc1NC(=S)Nc1ccccc1[O-] ZINC000001680388 567841403 /nfs/dbraw/zinc/84/14/03/567841403.db2.gz PTOYLPGXCOHEMV-UHFFFAOYSA-N -1 3 258.346 3.510 40 0 CHABHM CCCCNC(=O)c1cccc(C2CCCCC2)c1[O-] ZINC000001683560 567841458 /nfs/dbraw/zinc/84/14/58/567841458.db2.gz VCALQFWZMKDHAG-UHFFFAOYSA-N -1 3 275.392 3.970 40 0 CHABHM CC(C)[C@@H]1[N-]C(=S)OC1(c1ccccc1)c1ccccc1 ZINC000031829542 567885239 /nfs/dbraw/zinc/88/52/39/567885239.db2.gz RPZKBIVAULGKTQ-INIZCTEOSA-N -1 3 297.423 3.860 40 0 CHABHM C[C@H](NC(=O)c1ccc2[n-]c(Cl)nc2c1)c1ccccc1 ZINC000225977535 567955514 /nfs/dbraw/zinc/95/55/14/567955514.db2.gz PGXSJMDGUZFNOK-JTQLQIEISA-N -1 3 299.761 3.707 40 0 CHABHM Nc1ccccc1SCc1ccc([O-])c2ncccc12 ZINC000006392625 170197555 /nfs/dbraw/zinc/19/75/55/170197555.db2.gz OMDFJIQITCRMQP-UHFFFAOYSA-N -1 3 282.368 3.815 40 0 CHABHM CCOC(=O)c1nc(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000022000904 171348411 /nfs/dbraw/zinc/34/84/11/171348411.db2.gz BPDDFRMYIQRZHQ-UHFFFAOYSA-N -1 3 292.338 3.920 40 0 CHABHM CCOC(=O)c1[n-]c(-c2ccccc2)nc1-c1ccccc1 ZINC000022000904 171348412 /nfs/dbraw/zinc/34/84/12/171348412.db2.gz BPDDFRMYIQRZHQ-UHFFFAOYSA-N -1 3 292.338 3.920 40 0 CHABHM Cc1c(C)c(Br)cc(Br)c1[O-] ZINC000071255474 176095299 /nfs/dbraw/zinc/09/52/99/176095299.db2.gz MKCNODSSAHAREV-UHFFFAOYSA-N -1 3 279.959 3.534 40 0 CHABHM FC(F)c1nc(SCc2ccccc2Cl)n[n-]1 ZINC000216902172 1130860045 /nfs/dbraw/zinc/86/00/45/1130860045.db2.gz FMDPPHWIOJWLJZ-UHFFFAOYSA-N -1 3 275.711 3.688 40 0 CHABHM CC(C)(C)c1ccc(C([O-])=CC2=NC(C)(C)CO2)cc1 ZINC000005044199 170060446 /nfs/dbraw/zinc/06/04/46/170060446.db2.gz OOYNDFVFSOWISI-UHFFFAOYSA-N -1 3 273.376 3.764 40 0 CHABHM O=c1cc(-c2cccc(Cl)c2)nc(Nc2ccccc2)[n-]1 ZINC000020798231 171272753 /nfs/dbraw/zinc/27/27/53/171272753.db2.gz CZHDBZKAHNCBCW-UHFFFAOYSA-N -1 3 297.745 3.834 40 0 CHABHM Nc1ccc(-c2nc3c(cccc3Cl)s2)c([O-])c1 ZINC000045920776 175386733 /nfs/dbraw/zinc/38/67/33/175386733.db2.gz SXSQSBJVRKYYRN-UHFFFAOYSA-N -1 3 276.748 3.905 40 0 CHABHM COc1cc(CNc2ccc(C)cc2)cc(Cl)c1[O-] ZINC000076273879 567890251 /nfs/dbraw/zinc/89/02/51/567890251.db2.gz NEQTXCJHYLGDNA-UHFFFAOYSA-N -1 3 277.751 3.975 40 0 CHABHM Cc1ccc2[nH]c(-c3cc(Cl)ccc3[O-])nc2c1 ZINC000005387308 170093569 /nfs/dbraw/zinc/09/35/69/170093569.db2.gz VUMGRWODFARPIW-UHFFFAOYSA-N -1 3 258.708 3.897 40 0 CHABHM Cc1ccc2nc(-c3cc(Cl)ccc3[O-])[nH]c2c1 ZINC000005387308 170093571 /nfs/dbraw/zinc/09/35/71/170093571.db2.gz VUMGRWODFARPIW-UHFFFAOYSA-N -1 3 258.708 3.897 40 0 CHABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2c(C)cccc2C)c1 ZINC000007409042 170283182 /nfs/dbraw/zinc/28/31/82/170283182.db2.gz SXLAJWJQQQQNKV-UHFFFAOYSA-N -1 3 289.400 3.721 40 0 CHABHM [O-]c1ccc(Cl)cc1NC(=S)NCc1ccccc1 ZINC000169277992 567085735 /nfs/dbraw/zinc/08/57/35/567085735.db2.gz CENISZFWZHUSRG-UHFFFAOYSA-N -1 3 292.791 3.532 40 0 CHABHM Cc1cc([O-])c(Cl)c(C)c1NC(=O)c1ccccc1 ZINC000016807756 567873543 /nfs/dbraw/zinc/87/35/43/567873543.db2.gz NTMIIIZNFCHJAH-UHFFFAOYSA-N -1 3 275.735 3.915 40 0 CHABHM Cc1cc2sc(-c3ccc(N)cc3[O-])nc2c(C)c1 ZINC000073635457 567893211 /nfs/dbraw/zinc/89/32/11/567893211.db2.gz PQTGAIYWUJDTHI-UHFFFAOYSA-N -1 3 270.357 3.868 40 0 CHABHM O=C([O-])c1oc2ccc(Cl)cc2c1OCC1CC1 ZINC000096510835 567898067 /nfs/dbraw/zinc/89/80/67/567898067.db2.gz YUIYBIPHWSUWNG-UHFFFAOYSA-N -1 3 266.680 3.573 40 0 CHABHM COc1ccc(/C=C/c2cc([O-])cc(OC)c2)cc1 ZINC000006484162 170204833 /nfs/dbraw/zinc/20/48/33/170204833.db2.gz ULMJJZHWFJYIMM-ONEGZZNKSA-N -1 3 256.301 3.580 40 0 biogenic,in-vitro CHABHM COc1ccc(-c2ccc([O-])c(C=O)c2)c(Cl)c1 ZINC000096312851 567894610 /nfs/dbraw/zinc/89/46/10/567894610.db2.gz JIEVMCKOWYZAKL-UHFFFAOYSA-N -1 3 262.692 3.534 40 0 CHABHM CCc1ccc2nc(-c3ccc(N)cc3[O-])sc2c1 ZINC000062719978 567897547 /nfs/dbraw/zinc/89/75/47/567897547.db2.gz QPFZLDWZHINZDJ-UHFFFAOYSA-N -1 3 270.357 3.814 40 0 CHABHM CC(=O)[N-]C(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000085346750 179029028 /nfs/dbraw/zinc/02/90/28/179029028.db2.gz FIOATLLDKYIVTN-UHFFFAOYSA-N -1 3 298.125 3.530 40 0 CHABHM CC(C)C[C@@H](NCc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000043432659 175043419 /nfs/dbraw/zinc/04/34/19/175043419.db2.gz HLFGTYVWSVKBMB-LLVKDONJSA-N -1 3 290.190 3.582 40 0 CHABHM O=c1nc(-c2ccco2)[n-]c2sc3c(c21)CCCCC3 ZINC000046703243 260653106 /nfs/dbraw/zinc/65/31/06/260653106.db2.gz NNLRLHCQJKXJPY-UHFFFAOYSA-N -1 3 286.356 3.514 40 0 CHABHM [O-]c1ccc(CNc2ccccc2)cc1Br ZINC000057997988 570310185 /nfs/dbraw/zinc/31/01/85/570310185.db2.gz UFLISTZPNMWWNV-UHFFFAOYSA-N -1 3 278.149 3.767 40 0 CHABHM CC(C)C[C@@H](NCc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000019787819 566857792 /nfs/dbraw/zinc/85/77/92/566857792.db2.gz HHFZGANQOAQIFB-GFCCVEGCSA-N -1 3 290.190 3.582 40 0 CHABHM CCOc1ccc(C)cc1-c1ccc([O-])c(C=O)c1 ZINC000096312798 567894583 /nfs/dbraw/zinc/89/45/83/567894583.db2.gz KRTUBXBSFITYKE-UHFFFAOYSA-N -1 3 256.301 3.579 40 0 CHABHM C[C@@H]1CCCCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000034319582 567932371 /nfs/dbraw/zinc/93/23/71/567932371.db2.gz NFEVFCAOVZCHBN-LLVKDONJSA-N -1 3 278.348 3.540 40 0 biogenic,in-vitro CHABHM CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccc([O-])cc1)C2 ZINC000003649932 567932559 /nfs/dbraw/zinc/93/25/59/567932559.db2.gz WZBMPPVYPMMRNT-MRRJBJDNSA-N -1 3 274.360 3.764 40 0 CHABHM CCc1nc2c(c(=O)[n-]1)C(CC)(CC)Cc1ccccc1-2 ZINC000013119458 567941363 /nfs/dbraw/zinc/94/13/63/567941363.db2.gz TXZVRHZXENRQSX-UHFFFAOYSA-N -1 3 282.387 3.613 40 0 CHABHM O=C1[N-]c2ccc(-c3cccc(C(F)(F)F)c3)cc2C1=O ZINC000016946312 570281452 /nfs/dbraw/zinc/28/14/52/570281452.db2.gz NTEXGTQIHHUJCB-UHFFFAOYSA-N -1 3 291.228 3.507 40 0 CHABHM O=C([N-]c1c(F)cccc1F)c1ccc(F)c(F)c1F ZINC000028210891 570314639 /nfs/dbraw/zinc/31/46/39/570314639.db2.gz JUJPKJMMOAUWBB-UHFFFAOYSA-N -1 3 287.187 3.634 40 0 CHABHM FC(F)(F)c1cc(Br)cc2[n-]c(Cl)nc21 ZINC000258828106 190038303 /nfs/dbraw/zinc/03/83/03/190038303.db2.gz FBAWOEFWQCCFQQ-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM FC(F)(F)c1cc(Br)cc2nc(Cl)[n-]c21 ZINC000258828106 190038304 /nfs/dbraw/zinc/03/83/04/190038304.db2.gz FBAWOEFWQCCFQQ-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM [O-]c1cc(Cl)cc2c1-c1ccc(Cl)cc1[C@H]2O ZINC000004934410 170042249 /nfs/dbraw/zinc/04/22/49/170042249.db2.gz OFUZRNFKGNCOGU-CYBMUJFWSA-N -1 3 267.111 3.761 40 0 CHABHM CC(C)(C)c1ccc(-c2ccc3c(c2)C(=O)C(=O)[N-]3)cc1 ZINC000016947807 567050344 /nfs/dbraw/zinc/05/03/44/567050344.db2.gz IJMMTTYAKBNDHF-UHFFFAOYSA-N -1 3 279.339 3.786 40 0 CHABHM Cc1oc(C(C)(C)C)c(CN2CCCCC2)c1C(=O)[O-] ZINC000006472805 567076205 /nfs/dbraw/zinc/07/62/05/567076205.db2.gz NFALAJZLIPRHMZ-UHFFFAOYSA-N -1 3 279.380 3.570 40 0 CHABHM [O-]c1cc(Cl)cc2c1-c1ccc(Cl)cc1[C@@H]2O ZINC000001609847 567839456 /nfs/dbraw/zinc/83/94/56/567839456.db2.gz OFUZRNFKGNCOGU-ZDUSSCGKSA-N -1 3 267.111 3.761 40 0 CHABHM COc1cc([O-])cc2c1C(=O)O[C@@H](C)CCCCCCC2 ZINC000028875643 567883954 /nfs/dbraw/zinc/88/39/54/567883954.db2.gz OKWRDLQBKAOJNC-LBPRGKRZSA-N -1 3 292.375 3.843 40 0 biogenic,in-vitro CHABHM CCCCC(=O)Nc1cc(C)c([O-])c(Br)c1 ZINC000216738882 570345857 /nfs/dbraw/zinc/34/58/57/570345857.db2.gz APHRKYZPXAZICL-UHFFFAOYSA-N -1 3 286.169 3.592 40 0 CHABHM O=Cc1cc(-c2cc(F)ccc2Cl)ccc1[O-] ZINC000096312896 570359571 /nfs/dbraw/zinc/35/95/71/570359571.db2.gz HIXGOLAHPCHKDT-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM CC(C)COc1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000096312931 570359376 /nfs/dbraw/zinc/35/93/76/570359376.db2.gz QEAOQEBDIPXPBJ-UHFFFAOYSA-N -1 3 270.328 3.907 40 0 CHABHM CCOc1ccc(-c2ccc([O-])c(C=O)c2)cc1C ZINC000096312933 570359589 /nfs/dbraw/zinc/35/95/89/570359589.db2.gz BKVZKJKSDYGHLG-UHFFFAOYSA-N -1 3 256.301 3.579 40 0 CHABHM COc1cc(/C=C/c2ccc([O-])cc2)cc(OC)c1OC ZINC000001612318 566992987 /nfs/dbraw/zinc/99/29/87/566992987.db2.gz PGNACKMMQGBVTN-SNAWJCMRSA-N -1 3 286.327 3.588 40 0 endogenous,in-man CHABHM COc1cc(CNc2ccccc2)cc(Cl)c1[O-] ZINC000083461541 567892392 /nfs/dbraw/zinc/89/23/92/567892392.db2.gz HIHMWRDCXQESGE-UHFFFAOYSA-N -1 3 263.724 3.666 40 0 CHABHM O=c1[n-]c(C(Cl)(Cl)Cl)nc2ccc(Cl)cc21 ZINC000016954974 567934341 /nfs/dbraw/zinc/93/43/41/567934341.db2.gz ASFXDUJGXVYDJM-UHFFFAOYSA-N -1 3 297.956 3.816 40 0 CHABHM CCCN1C(=O)/C(=C\c2ccc([O-])cc2)c2ccccc21 ZINC000409120077 567934430 /nfs/dbraw/zinc/93/44/30/567934430.db2.gz UZECPNSZXBEAOK-VBKFSLOCSA-N -1 3 279.339 3.689 40 0 CHABHM O=Cc1cc(-c2ccc(Cl)cc2F)ccc1[O-] ZINC000096312822 570359618 /nfs/dbraw/zinc/35/96/18/570359618.db2.gz KYUYNDNRCKJXQD-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM O=C(CCc1ccccc1)C(=S)[N-]c1ccccc1 ZINC000020521976 171235677 /nfs/dbraw/zinc/23/56/77/171235677.db2.gz ATUVLWRDPRMQTQ-UHFFFAOYSA-N -1 3 269.369 3.628 40 0 CHABHM CC1(C(=O)Nc2ccc([O-])cc2Cl)CCCCC1 ZINC000232820531 570345273 /nfs/dbraw/zinc/34/52/73/570345273.db2.gz KTVOBNWCKNYRSA-UHFFFAOYSA-N -1 3 267.756 3.955 40 0 CHABHM [O-]c1ccc(-c2cc3c(cc(O)cc3O)s2)cc1F ZINC000013472839 566896563 /nfs/dbraw/zinc/89/65/63/566896563.db2.gz FHRLXXNPJFFTRA-UHFFFAOYSA-N -1 3 276.288 3.824 40 0 CHABHM CC(=O)c1ccc2c(c1)CCc1cc([O-])c(C(C)=O)cc1-2 ZINC000001641035 566996720 /nfs/dbraw/zinc/99/67/20/566996720.db2.gz HQDVPDPWKZZJAF-UHFFFAOYSA-N -1 3 280.323 3.563 40 0 CHABHM CC(C)C[C@@H](NCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000019787816 567123736 /nfs/dbraw/zinc/12/37/36/567123736.db2.gz BSCQIEMIAQGBKH-GFCCVEGCSA-N -1 3 290.190 3.582 40 0 CHABHM CC(C)(C)OC(=O)Nc1ccc([O-])c2ccccc12 ZINC000002527121 567146208 /nfs/dbraw/zinc/14/62/08/567146208.db2.gz GDVXBLGVBZJTCC-UHFFFAOYSA-N -1 3 259.305 3.892 40 0 CHABHM Fc1ccc(CSc2n[n-]c(C(F)F)n2)c(Cl)c1 ZINC000216902582 1130860717 /nfs/dbraw/zinc/86/07/17/1130860717.db2.gz FJKKKRZBCDGDJF-UHFFFAOYSA-N -1 3 293.701 3.827 40 0 CHABHM FC(F)(F)c1ccc(Br)c2nc(Cl)[n-]c21 ZINC000258834141 190038152 /nfs/dbraw/zinc/03/81/52/190038152.db2.gz OEXQJTBAPLVWHU-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM FC(F)(F)c1ccc(Br)c2[n-]c(Cl)nc21 ZINC000258834141 190038153 /nfs/dbraw/zinc/03/81/53/190038153.db2.gz OEXQJTBAPLVWHU-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM O=C(C(=S)[N-]c1ccc(Cl)cc1)c1ccccc1 ZINC000003846923 169916179 /nfs/dbraw/zinc/91/61/79/169916179.db2.gz CKOWZEMRRZJACM-UHFFFAOYSA-N -1 3 275.760 3.962 40 0 CHABHM CCOc1ccc(-c2ccc([O-])c(C=O)c2)c(C)c1 ZINC000065341979 567109948 /nfs/dbraw/zinc/10/99/48/567109948.db2.gz HQJLGLLWKCQIGM-UHFFFAOYSA-N -1 3 256.301 3.579 40 0 CHABHM O=Cc1cc(-c2ccc(F)c(Cl)c2)ccc1[O-] ZINC000065341958 567110976 /nfs/dbraw/zinc/11/09/76/567110976.db2.gz PVQGXFVWTBOZJZ-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM Cc1cc(NCc2ccccc2)c2cccc(C(=O)[O-])c2n1 ZINC000004226583 567193117 /nfs/dbraw/zinc/19/31/17/567193117.db2.gz IJIUVBASYLOKLV-UHFFFAOYSA-N -1 3 292.338 3.854 40 0 CHABHM [O-]c1ccc(CNc2ccc(Cl)cn2)c2cccnc12 ZINC000020026832 567885965 /nfs/dbraw/zinc/88/59/65/567885965.db2.gz UMYHWDHTEJKYKM-UHFFFAOYSA-N -1 3 285.734 3.601 40 0 CHABHM CC(C)CSc1nnc([N-]C(=O)c2cccs2)s1 ZINC000222656227 567948973 /nfs/dbraw/zinc/94/89/73/567948973.db2.gz DGWACBZIBXBBOZ-UHFFFAOYSA-N -1 3 299.446 3.600 40 0 CHABHM CC(C)COc1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312924 570359603 /nfs/dbraw/zinc/35/96/03/570359603.db2.gz BVNLGMNCBJPMGM-UHFFFAOYSA-N -1 3 270.328 3.907 40 0 CHABHM CC(C)c1nc(C(=O)OCc2ccccc2)c(Cl)[n-]1 ZINC000256051283 1120431259 /nfs/dbraw/zinc/43/12/59/1120431259.db2.gz INKUYHFOROGRDP-UHFFFAOYSA-N -1 3 278.739 3.544 40 0 CHABHM CCOc1ccc2c(C)c(-c3ccc([O-])cc3)c(=O)oc2c1 ZINC000002573922 1120657857 /nfs/dbraw/zinc/65/78/57/1120657857.db2.gz QTJLKOHPECLZFO-UHFFFAOYSA-N -1 3 296.322 3.873 40 0 CHABHM O=C(Nc1cc(Cl)ccc1[O-])c1ccc(Cl)cc1 ZINC000012020385 170466635 /nfs/dbraw/zinc/46/66/35/170466635.db2.gz PRSDTRITFXRYGO-UHFFFAOYSA-N -1 3 282.126 3.951 40 0 CHABHM O=C(/C=C/c1ccc(F)cc1)Nc1cc(Cl)ccc1[O-] ZINC000075284886 326922274 /nfs/dbraw/zinc/92/22/74/326922274.db2.gz ITWGVRZEFYZVOZ-FPYGCLRLSA-N -1 3 291.709 3.837 40 0 CHABHM O=c1c(Br)c[n-]c2cc(Cl)cc(Cl)c12 ZINC000041702148 566897508 /nfs/dbraw/zinc/89/75/08/566897508.db2.gz RVGLBVQLTUETRI-UHFFFAOYSA-N -1 3 292.947 3.597 40 0 CHABHM CCOc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000002576403 567848348 /nfs/dbraw/zinc/84/83/48/567848348.db2.gz YMGLMEIZDQKJBW-UHFFFAOYSA-N -1 3 282.295 3.564 40 0 in-vitro CHABHM CC(C)[C@H]1[N-]C(=S)OC1(c1ccccc1)c1ccccc1 ZINC000031829571 567885130 /nfs/dbraw/zinc/88/51/30/567885130.db2.gz RPZKBIVAULGKTQ-MRXNPFEDSA-N -1 3 297.423 3.860 40 0 CHABHM COc1cc(CNc2ccccc2C)cc(Cl)c1[O-] ZINC000076273902 567890430 /nfs/dbraw/zinc/89/04/30/567890430.db2.gz XUAILXXUZKJKNH-UHFFFAOYSA-N -1 3 277.751 3.975 40 0 CHABHM O=Cc1cc(-c2cccc(Cl)c2F)ccc1[O-] ZINC000096312880 567894379 /nfs/dbraw/zinc/89/43/79/567894379.db2.gz XWTPNNCJOILKSI-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM O=c1c(-c2nc3ccccc3[n-]2)coc2ccc(Cl)cc21 ZINC000000113112 567929299 /nfs/dbraw/zinc/92/92/99/567929299.db2.gz RGRGDHLODJPCDR-UHFFFAOYSA-N -1 3 296.713 3.990 40 0 CHABHM Cc1cc2occ(-c3ccc([O-])cc3)c(=O)c2cc1C ZINC000048057119 570296183 /nfs/dbraw/zinc/29/61/83/570296183.db2.gz DGTIOOILPJSXHY-UHFFFAOYSA-N -1 3 266.296 3.782 40 0 CHABHM CCOc1c2c(C)c(C(=O)[O-])oc2ccc1Br ZINC000085395662 179049317 /nfs/dbraw/zinc/04/93/17/179049317.db2.gz KOMGVHRXBMWZQU-UHFFFAOYSA-N -1 3 299.120 3.601 40 0 CHABHM COc1ccc(-c2ccc([O-])c(C=O)c2)cc1Cl ZINC000065342018 567110007 /nfs/dbraw/zinc/11/00/07/567110007.db2.gz FDZNZXCITNKEMZ-UHFFFAOYSA-N -1 3 262.692 3.534 40 0 CHABHM COc1cc(Cl)ccc1-c1ccc([O-])c(C=O)c1 ZINC000065342021 567110321 /nfs/dbraw/zinc/11/03/21/567110321.db2.gz QFPTUCZPCOWEFZ-UHFFFAOYSA-N -1 3 262.692 3.534 40 0 CHABHM CCOC(=O)N=c1[n-]c(C)c(-c2ccccc2)s1 ZINC000001581236 567838784 /nfs/dbraw/zinc/83/87/84/567838784.db2.gz OHFFQWHWJNCBCE-UHFFFAOYSA-N -1 3 262.334 3.687 40 0 CHABHM [O-]C(c1ccccc1)(C(F)(F)Cl)C(F)(F)Cl ZINC000001675554 567840918 /nfs/dbraw/zinc/84/09/18/567840918.db2.gz NGSRRJXNAVHKNE-UHFFFAOYSA-N -1 3 277.044 3.537 40 0 CHABHM Cc1c2cc(F)ccc2oc(=O)c1-c1ccc([O-])cc1 ZINC000002243261 567845104 /nfs/dbraw/zinc/84/51/04/567845104.db2.gz FFQJZDHNXHPJDU-UHFFFAOYSA-N -1 3 270.259 3.613 40 0 CHABHM [O-]c1ccc(CNc2ccc(F)cc2F)c2cccnc12 ZINC000036381413 567889473 /nfs/dbraw/zinc/88/94/73/567889473.db2.gz TYMPTSBZTZLCMP-UHFFFAOYSA-N -1 3 286.281 3.831 40 0 CHABHM CC(=O)c1c([O-])ccc2cc(Br)ccc21 ZINC000082317273 570266507 /nfs/dbraw/zinc/26/65/07/570266507.db2.gz XPOSQOZJQLBSAN-UHFFFAOYSA-N -1 3 265.106 3.511 40 0 CHABHM COc1ccccc1C(=O)[N-]c1c(F)c(F)cc(F)c1F ZINC000000138458 570269327 /nfs/dbraw/zinc/26/93/27/570269327.db2.gz RNIBUOXBWNSTGY-UHFFFAOYSA-N -1 3 299.223 3.504 40 0 CHABHM Cc1ccc(NCc2ccc([O-])c3ncccc23)cc1 ZINC000000576833 570274331 /nfs/dbraw/zinc/27/43/31/570274331.db2.gz PVBOZCBROHHDLB-UHFFFAOYSA-N -1 3 264.328 3.861 40 0 CHABHM c1ccc2c(c1)cccc2Oc1cccc(-c2nnn[n-]2)c1 ZINC000090751101 180035776 /nfs/dbraw/zinc/03/57/76/180035776.db2.gz NSCYSEFDJMLCEB-UHFFFAOYSA-N -1 3 288.310 3.812 40 0 CHABHM c1ccc2c(c1)cccc2Oc1cccc(-c2nn[n-]n2)c1 ZINC000090751101 180035777 /nfs/dbraw/zinc/03/57/77/180035777.db2.gz NSCYSEFDJMLCEB-UHFFFAOYSA-N -1 3 288.310 3.812 40 0 CHABHM Nc1ccc(-c2nc3c(ccc4ccccc34)o2)c([O-])c1 ZINC000059098374 566875042 /nfs/dbraw/zinc/87/50/42/566875042.db2.gz NEKMBXGXANOPDN-UHFFFAOYSA-N -1 3 276.295 3.936 40 0 CHABHM [O-]c1ccc(CN2CCCCCC2)cc1Br ZINC000132472402 567044384 /nfs/dbraw/zinc/04/43/84/567044384.db2.gz YGIBPAVWWHKOPA-UHFFFAOYSA-N -1 3 284.197 3.531 40 0 CHABHM O=Cc1cc(-c2cccc(OC(F)(F)F)c2)ccc1[O-] ZINC000065342110 567111000 /nfs/dbraw/zinc/11/10/00/567111000.db2.gz LEDZZOUMUADSFL-UHFFFAOYSA-N -1 3 282.217 3.770 40 0 CHABHM c1ccc2oc(C3=C[N-]c4ccccc4N=C3)nc2c1 ZINC000003155206 567163059 /nfs/dbraw/zinc/16/30/59/567163059.db2.gz MUJGTRNZRDPJGJ-UHFFFAOYSA-N -1 3 261.284 3.997 40 0 CHABHM O=c1cc([O-])[nH]c(Cl)c1-c1ccc(C(F)(F)F)cc1 ZINC000585090172 570250827 /nfs/dbraw/zinc/25/08/27/570250827.db2.gz CMOBACQOIFHDMN-UHFFFAOYSA-N -1 3 289.640 3.832 40 0 CHABHM CCCOc1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312839 570359470 /nfs/dbraw/zinc/35/94/70/570359470.db2.gz GQQZSDSSKQCDIW-UHFFFAOYSA-N -1 3 256.301 3.661 40 0 CHABHM CC(C)c1ccc([N-]c2nnc(-c3cccnc3)o2)cc1 ZINC000027753030 570393257 /nfs/dbraw/zinc/39/32/57/570393257.db2.gz KERKVCWRAAXKAP-UHFFFAOYSA-N -1 3 280.331 3.999 40 0 CHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1C ZINC000041091173 1121429046 /nfs/dbraw/zinc/42/90/46/1121429046.db2.gz ZJOKLQDOBXDEJO-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM S=c1[n-]c(Cc2cccs2)nc2ccccc12 ZINC000005757273 170137545 /nfs/dbraw/zinc/13/75/45/170137545.db2.gz WVZXHCTUUKQZOK-UHFFFAOYSA-N -1 3 258.371 3.945 40 0 CHABHM Cc1c2c(c(C)c(C)c1C)C(=O)c1c-2cccc1[O-] ZINC000001621784 567839728 /nfs/dbraw/zinc/83/97/28/567839728.db2.gz DIGBHMCPMIWDIU-UHFFFAOYSA-N -1 3 252.313 3.837 40 0 CHABHM CCOc1ccc(-c2ccc([O-])c(C=O)c2)cc1Cl ZINC000096312862 570359564 /nfs/dbraw/zinc/35/95/64/570359564.db2.gz AVNFSNMZODUXFW-UHFFFAOYSA-N -1 3 276.719 3.924 40 0 CHABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(F)cc2C)c1 ZINC000041091169 1121429302 /nfs/dbraw/zinc/42/93/02/1121429302.db2.gz IGTYJHDHQKOKON-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM S=c1[n-]c(COc2ccccc2)nc2ccccc21 ZINC000005757238 170137487 /nfs/dbraw/zinc/13/74/87/170137487.db2.gz TZOMPXUDVNAVPY-UHFFFAOYSA-N -1 3 268.341 3.871 40 0 CHABHM Cc1ccccc1[N-]C(=S)C(=O)c1ccccc1 ZINC000007042343 170263772 /nfs/dbraw/zinc/26/37/72/170263772.db2.gz INHPSHHGDWPFFR-UHFFFAOYSA-N -1 3 255.342 3.617 40 0 CHABHM CC(C)CN1C(=O)/C(=C\c2ccc([O-])cc2)c2ccccc21 ZINC000409114093 261139822 /nfs/dbraw/zinc/13/98/22/261139822.db2.gz IQAGSKVJETZZPF-BOPFTXTBSA-N -1 3 293.366 3.935 40 0 CHABHM O=Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1[O-] ZINC000016946442 567030994 /nfs/dbraw/zinc/03/09/94/567030994.db2.gz HNOIEYNPXFQMBJ-UHFFFAOYSA-N -1 3 266.218 3.891 40 0 CHABHM COc1cc([O-])cc2c1C(=O)O[C@H](C)CCCCCCC2 ZINC000032222038 567189067 /nfs/dbraw/zinc/18/90/67/567189067.db2.gz OKWRDLQBKAOJNC-GFCCVEGCSA-N -1 3 292.375 3.843 40 0 biogenic,in-vitro CHABHM Cc1ccc2cc(-c3nc4ccccc4[n-]3)c(=O)oc2c1 ZINC000000812398 567835151 /nfs/dbraw/zinc/83/51/51/567835151.db2.gz MSUSKCIVKBMZEX-UHFFFAOYSA-N -1 3 276.295 3.645 40 0 CHABHM O=Cc1cc(-c2ccc(F)cc2Cl)ccc1[O-] ZINC000096312869 570359459 /nfs/dbraw/zinc/35/94/59/570359459.db2.gz HRRGMCAYXKYDNC-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM FC(F)(F)c1c2nc(Cl)[n-]c2ccc1Br ZINC000258830652 190038122 /nfs/dbraw/zinc/03/81/22/190038122.db2.gz HTJIESVAVPAMJV-UHFFFAOYSA-N -1 3 299.477 3.998 40 0 CHABHM CC(=O)c1c2ccc(O)cc2oc1-c1ccc([O-])cc1 ZINC000001736195 566998414 /nfs/dbraw/zinc/99/84/14/566998414.db2.gz PMGWXIYBUNWUGY-UHFFFAOYSA-N -1 3 268.268 3.714 40 0 in-vitro CHABHM O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1[O-] ZINC000065342115 567111233 /nfs/dbraw/zinc/11/12/33/567111233.db2.gz MNZTUIOKBNNZAE-UHFFFAOYSA-N -1 3 282.217 3.770 40 0 CHABHM CCCc1cc2c(cc1[O-])oc(=O)c1c2CCCCC1 ZINC000001639766 567840133 /nfs/dbraw/zinc/84/01/33/567840133.db2.gz RKCIAHNIQPQZHS-UHFFFAOYSA-N -1 3 272.344 3.720 40 0 CHABHM O=C([N-]C(=S)c1ccccc1)Oc1ccccc1Cl ZINC000408730400 570219219 /nfs/dbraw/zinc/21/92/19/570219219.db2.gz FZJIIYYDRJBHQK-UHFFFAOYSA-N -1 3 291.759 3.804 40 0 CHABHM O=Cc1cc(-c2cc(Cl)ccc2F)ccc1[O-] ZINC000096312881 570359415 /nfs/dbraw/zinc/35/94/15/570359415.db2.gz SZJWTFQEIPRPNR-UHFFFAOYSA-N -1 3 250.656 3.664 40 0 CHABHM O=c1cc(-c2ccc([O-])cc2)oc2ccc(Cl)cc12 ZINC000095869795 185030282 /nfs/dbraw/zinc/03/02/82/185030282.db2.gz SVMNUVYVZFGKRT-UHFFFAOYSA-N -1 3 272.687 3.819 40 0 CHABHM CCCOc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000096510841 567898053 /nfs/dbraw/zinc/89/80/53/567898053.db2.gz CAMPQCUTNCTWBV-UHFFFAOYSA-N -1 3 299.120 3.682 40 0 CHABHM CC(C)(C)c1cc(-c2ccncc2)cc(C=O)c1[O-] ZINC000306146050 567047380 /nfs/dbraw/zinc/04/73/80/567047380.db2.gz QJJYBELQAHABAO-UHFFFAOYSA-N -1 3 255.317 3.564 40 0 CHABHM CC(C)Oc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000096510842 567897894 /nfs/dbraw/zinc/89/78/94/567897894.db2.gz WHXRSEWMGNUGTO-UHFFFAOYSA-N -1 3 299.120 3.681 40 0 CHABHM CCCOc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000096510830 567897980 /nfs/dbraw/zinc/89/79/80/567897980.db2.gz GSOIFXGZRIFKMS-UHFFFAOYSA-N -1 3 254.669 3.573 40 0 CHABHM [O-]c1ccccc1-c1nnc(SCc2ccccc2)o1 ZINC000000411886 567929808 /nfs/dbraw/zinc/92/98/08/567929808.db2.gz JPNCMTJIRHKDSV-UHFFFAOYSA-N -1 3 284.340 3.735 40 0 CHABHM O=C([N-]c1cc(Cl)c(Cl)cc1Cl)c1cnco1 ZINC000224060117 567951411 /nfs/dbraw/zinc/95/14/11/567951411.db2.gz BAYMFXXNCRMEJG-UHFFFAOYSA-N -1 3 291.521 3.887 40 0 CHABHM O=Cc1cc(Cc2cccc3ccccc32)ccc1[O-] ZINC000000570144 570370133 /nfs/dbraw/zinc/37/01/33/570370133.db2.gz UDDZEYYFAKJKKF-UHFFFAOYSA-N -1 3 262.308 3.949 40 0 CHABHM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)c1C ZINC000041091254 1121429309 /nfs/dbraw/zinc/42/93/09/1121429309.db2.gz HSIQFIMGMGKLBX-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM CC(=O)[N-]C(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000085346753 179028880 /nfs/dbraw/zinc/02/88/80/179028880.db2.gz PSVFQLUNSFLZOG-UHFFFAOYSA-N -1 3 298.125 3.530 40 0 CHABHM O=c1[n-]c(-c2ccccc2)ncc1Cc1ccc(Cl)cc1 ZINC000022606763 171393721 /nfs/dbraw/zinc/39/37/21/171393721.db2.gz WLLUEFOMGYBVPT-UHFFFAOYSA-N -1 3 296.757 3.681 40 0 CHABHM CC(C)C[C@H](NCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000019787818 566857407 /nfs/dbraw/zinc/85/74/07/566857407.db2.gz BSCQIEMIAQGBKH-LBPRGKRZSA-N -1 3 290.190 3.582 40 0 CHABHM CC(C)(C)NCc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000013730280 566896124 /nfs/dbraw/zinc/89/61/24/566896124.db2.gz MCEKPGDYNCYADO-UHFFFAOYSA-N -1 3 273.332 3.533 40 0 CHABHM O=c1c([O-])c(-c2cc3ccccc3o2)oc2ccccc12 ZINC000003207233 567058671 /nfs/dbraw/zinc/05/86/71/567058671.db2.gz TWRXLIAJGDRMAA-UHFFFAOYSA-N -1 3 278.263 3.912 40 0 CHABHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003100371 567937989 /nfs/dbraw/zinc/93/79/89/567937989.db2.gz OFDHDRPORAHYSM-UHFFFAOYSA-N -1 3 299.754 3.588 40 0 CHABHM C[C@@H](NC(=O)c1ccc2[n-]c(Cl)nc2c1)c1ccccc1 ZINC000225977516 567955496 /nfs/dbraw/zinc/95/54/96/567955496.db2.gz PGXSJMDGUZFNOK-SNVBAGLBSA-N -1 3 299.761 3.707 40 0 CHABHM CCCOc1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000096312815 570359402 /nfs/dbraw/zinc/35/94/02/570359402.db2.gz XROZSKAUVWZBIS-UHFFFAOYSA-N -1 3 256.301 3.661 40 0 CHABHM CC(C)Oc1ccc(-c2ccc([O-])c(C=O)c2)cc1 ZINC000096312820 570359610 /nfs/dbraw/zinc/35/96/10/570359610.db2.gz DJCYIMOOAQMRGV-UHFFFAOYSA-N -1 3 256.301 3.659 40 0 CHABHM [O-]c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000022120017 171353542 /nfs/dbraw/zinc/35/35/42/171353542.db2.gz XTEYKFZGNGZOIS-UHFFFAOYSA-N -1 3 272.691 3.763 40 0 CHABHM Cc1ccc(-c2cc(C(F)(F)F)[n-]c(=S)n2)cc1 ZINC000041391295 174544841 /nfs/dbraw/zinc/54/48/41/174544841.db2.gz RKJAIBDULLLKQZ-UHFFFAOYSA-N -1 3 270.279 3.760 40 0 CHABHM O=Cc1cc(Br)cc(Cc2ccccc2)c1[O-] ZINC000005603723 330492262 /nfs/dbraw/zinc/49/22/62/330492262.db2.gz UTLQIARDVUHWQS-UHFFFAOYSA-N -1 3 291.144 3.558 40 0 CHABHM FC(F)c1nc(SCc2ccc(Cl)cc2)n[n-]1 ZINC000216902369 1130860182 /nfs/dbraw/zinc/86/01/82/1130860182.db2.gz AMEYOPBVUWXWEX-UHFFFAOYSA-N -1 3 275.711 3.688 40 0 CHABHM CC(=O)[N-]C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000085346748 179028935 /nfs/dbraw/zinc/02/89/35/179028935.db2.gz PGXNRJILSIXYKH-UHFFFAOYSA-N -1 3 298.125 3.530 40 0 CHABHM [O-]c1ccc(Cl)cc1NC(=S)NC1CCCCC1 ZINC000168982083 567084076 /nfs/dbraw/zinc/08/40/76/567084076.db2.gz WJDABGFCMFRXQI-UHFFFAOYSA-N -1 3 284.812 3.665 40 0 CHABHM CCOc1ccc(Cl)cc1-c1ccc([O-])c(C=O)c1 ZINC000096312879 570359409 /nfs/dbraw/zinc/35/94/09/570359409.db2.gz CRYRZWZILKOHBG-UHFFFAOYSA-N -1 3 276.719 3.924 40 0 CHABHM [O-]c1ccc(CSc2ccccn2)c2cccnc12 ZINC000005800801 170141449 /nfs/dbraw/zinc/14/14/49/170141449.db2.gz NXQFOGZBZAMMFR-UHFFFAOYSA-N -1 3 268.341 3.628 40 0 CHABHM O=c1[n-]c(-c2ccccc2)c(-c2ccccc2)nc1Cl ZINC000008628000 170343194 /nfs/dbraw/zinc/34/31/94/170343194.db2.gz LYFGSBZPOGZMFW-UHFFFAOYSA-N -1 3 282.730 3.757 40 0 CHABHM CC(C)C[C@H](NCc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000019787820 566858366 /nfs/dbraw/zinc/85/83/66/566858366.db2.gz HHFZGANQOAQIFB-LBPRGKRZSA-N -1 3 290.190 3.582 40 0 CHABHM O=Cc1cc(-c2ccccc2C(F)(F)F)ccc1[O-] ZINC000016947700 567030172 /nfs/dbraw/zinc/03/01/72/567030172.db2.gz GFJNTWSJXQBBAI-UHFFFAOYSA-N -1 3 266.218 3.891 40 0 CHABHM COc1ccc(NCc2ccc([O-])c3ncccc23)cc1 ZINC000004451457 567073385 /nfs/dbraw/zinc/07/33/85/567073385.db2.gz XWZWXRPLZMZHCG-UHFFFAOYSA-N -1 3 280.327 3.561 40 0 CHABHM CC(C)Oc1cccc(-c2ccc([O-])c(C=O)c2)c1 ZINC000096312850 567894615 /nfs/dbraw/zinc/89/46/15/567894615.db2.gz UIYOFKDFOCOOOX-UHFFFAOYSA-N -1 3 256.301 3.659 40 0 CHABHM Cc1ccc([N-]C(=S)C(=O)c2ccccc2)cc1 ZINC000068572178 567901245 /nfs/dbraw/zinc/90/12/45/567901245.db2.gz HRYMWXHFTZKJHG-UHFFFAOYSA-N -1 3 255.342 3.617 40 0 CHABHM FC(F)(F)c1nnc(SCc2cccc(Cl)c2)[n-]1 ZINC000216926885 570347900 /nfs/dbraw/zinc/34/79/00/570347900.db2.gz JDRFAGPPESQYDZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM FC(F)(F)c1n[n-]c(SCc2cccc(Cl)c2)n1 ZINC000216926885 570347902 /nfs/dbraw/zinc/34/79/02/570347902.db2.gz JDRFAGPPESQYDZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM FC(F)(F)c1nc(SCc2cccc(Cl)c2)n[n-]1 ZINC000216926885 570347904 /nfs/dbraw/zinc/34/79/04/570347904.db2.gz JDRFAGPPESQYDZ-UHFFFAOYSA-N -1 3 293.701 3.769 40 0 CHABHM CC(C)Oc1ccccc1-c1ccc([O-])c(C=O)c1 ZINC000096312805 570359645 /nfs/dbraw/zinc/35/96/45/570359645.db2.gz XXDWSXCSVIQZIA-UHFFFAOYSA-N -1 3 256.301 3.659 40 0 CHABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000041091246 1121428676 /nfs/dbraw/zinc/42/86/76/1121428676.db2.gz WPVQODWOAFQUML-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)cc1C ZINC000041091262 1125432138 /nfs/dbraw/zinc/43/21/38/1125432138.db2.gz ZKFREOPGIDLSJM-UHFFFAOYSA-N -1 3 293.363 3.552 40 0 CHABHM COc1cc(C)c(Oc2cc(C)cc(O)c2)c([O-])c1 ZINC000000899558 566830237 /nfs/dbraw/zinc/83/02/37/566830237.db2.gz KXXZLMLLYMPYJE-UHFFFAOYSA-N -1 3 260.289 3.516 40 0 endogenous,in-man CHABHM [O-]c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1 ZINC000034938099 567045241 /nfs/dbraw/zinc/04/52/41/567045241.db2.gz FJBHLZFZUJUNII-UHFFFAOYSA-N -1 3 272.691 3.763 40 0 CHABHM O=c1[n-]c(=S)[nH]c(-c2ccccc2)c1Cc1ccccc1 ZINC000017418977 567875575 /nfs/dbraw/zinc/87/55/75/567875575.db2.gz GSLFBPJBTXXYOG-UHFFFAOYSA-N -1 3 294.379 3.690 40 0 CHABHM S=c1[n-]cc(-c2ccccc2Br)o1 ZINC000199791553 570250660 /nfs/dbraw/zinc/25/06/60/570250660.db2.gz ABPFOIMGQSUFBU-UHFFFAOYSA-N -1 3 256.124 3.767 40 0 CHABHM Fc1cccc(Cl)c1CSc1nnc(C(F)F)[n-]1 ZINC000216927084 570306805 /nfs/dbraw/zinc/30/68/05/570306805.db2.gz DYVLGFGFEOQDKZ-UHFFFAOYSA-N -1 3 293.701 3.827 40 0 CHABHM Fc1cccc(Cl)c1CSc1nc(C(F)F)n[n-]1 ZINC000216927084 570306807 /nfs/dbraw/zinc/30/68/07/570306807.db2.gz DYVLGFGFEOQDKZ-UHFFFAOYSA-N -1 3 293.701 3.827 40 0 CHABHM Fc1cccc(Cl)c1CSc1n[n-]c(C(F)F)n1 ZINC000216927084 570306808 /nfs/dbraw/zinc/30/68/08/570306808.db2.gz DYVLGFGFEOQDKZ-UHFFFAOYSA-N -1 3 293.701 3.827 40 0 CHABHM Nc1ccc([O-])c(-c2nc3c(ccc4ccccc34)o2)c1 ZINC000216763076 570346263 /nfs/dbraw/zinc/34/62/63/570346263.db2.gz RONGXHIBGIUNNW-UHFFFAOYSA-N -1 3 276.295 3.936 40 0 CHABHM