smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[S@](=O)c2nc3cscc3[n-]2)nc1 ZINC000013448591 170550939 /nfs/dbraw/zinc/55/09/39/170550939.db2.gz YUVMVYZMCQUXIP-LJQANCHMSA-N -1 3 293.373 2.336 1 0 CEAFHM CC[C@H](C)C(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487672 574416152 /nfs/dbraw/zinc/41/61/52/574416152.db2.gz OZCAGYSZBZXJMT-CMPLNLGQSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM CC[C@H](C)[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387136 574417818 /nfs/dbraw/zinc/41/78/18/574417818.db2.gz RINRBYJTANBROJ-GXFFZTMASA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM Cc1nn(-c2cccc(Cl)c2)cc1-c1nnn[n-]1 ZINC000096938401 185132891 /nfs/dbraw/zinc/13/28/91/185132891.db2.gz RBKGJSHTHFQGGI-UHFFFAOYSA-N -1 3 260.688 2.014 1 0 CEAFHM CN1CC(C(=O)[O-])=C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000002037224 343351627 /nfs/dbraw/zinc/35/16/27/343351627.db2.gz RJNCJTROKRDRBW-TZMCWYRMSA-N -1 3 268.316 2.133 2 0 in-vitro CEAFHM CCO[C@@]1(OC)c2ccccc2C(=O)c2[n-]c(=O)cc(C)c21 ZINC000095099470 560062344 /nfs/dbraw/zinc/06/23/44/560062344.db2.gz PWYTZCLKSFAMNS-KRWDZBQOSA-N -1 3 299.326 2.112 1 0 biogenic,in-vitro CEAFHM O=C1[N-]C(=O)[C@@]2(CCOc3c(-c4ccccc4)cccc32)N1 ZINC000026479103 171486661 /nfs/dbraw/zinc/48/66/61/171486661.db2.gz YOKWLJMQDFBYCL-KRWDZBQOSA-N -1 3 294.310 2.171 1 0 CEAFHM O=c1[nH]c2ccccc2n1-c1cc([O-])c(Cl)cc1O ZINC000072107514 176316969 /nfs/dbraw/zinc/31/69/69/176316969.db2.gz MOXWHTCHMITCHL-UHFFFAOYSA-N -1 3 276.679 2.383 1 0 CEAFHM O=c1[nH]c2ccccc2n1-c1cc(O)c(Cl)cc1[O-] ZINC000072107514 176316970 /nfs/dbraw/zinc/31/69/70/176316970.db2.gz MOXWHTCHMITCHL-UHFFFAOYSA-N -1 3 276.679 2.383 1 0 CEAFHM CC1(C)Oc2ccc(C(=O)[O-])cc2[C@@H](N2CCCC2)[C@@H]1O ZINC000029346597 171594918 /nfs/dbraw/zinc/59/49/18/171594918.db2.gz XAQXZYJLPBASPT-KGLIPLIRSA-N -1 3 291.347 2.054 1 0 CEAFHM COC(=O)c1cccc2c3c(c(C)c(C)c12)C(=O)[N-]C3=O ZINC000045319914 175358760 /nfs/dbraw/zinc/35/87/60/175358760.db2.gz DNXBEPOHHKHCMY-UHFFFAOYSA-N -1 3 283.283 2.127 1 0 CEAFHM C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[n-]1)N1CCC1 ZINC000095577538 185011504 /nfs/dbraw/zinc/01/15/04/185011504.db2.gz HHUIZTKBJYLHHK-SNVBAGLBSA-N -1 3 287.367 2.001 1 0 CEAFHM [NH3+][C@@H](CCCSc1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000026022003 171470914 /nfs/dbraw/zinc/47/09/14/171470914.db2.gz VINRHUDJJGFJOJ-QMMMGPOBSA-N -1 3 275.757 2.330 1 0 CEAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1ccccc1[C@H]2c1ccccc1 ZINC000096906876 185127668 /nfs/dbraw/zinc/12/76/68/185127668.db2.gz ZBMMVPYOYIIPSG-CYBMUJFWSA-N -1 3 291.310 2.300 1 0 CEAFHM C/C=C(\C)CN1CCN(c2ccc(C(=O)[O-])cc2)CC1 ZINC000029050842 533431314 /nfs/dbraw/zinc/43/13/14/533431314.db2.gz KGDFNPQVFQSGSH-QLKAYGNNSA-N -1 3 274.364 2.473 1 0 CEAFHM O=c1cc(Cc2c(F)cccc2F)nc(N2CCCC2)[n-]1 ZINC000003648083 169906032 /nfs/dbraw/zinc/90/60/32/169906032.db2.gz IFKDJKDKRDFFPA-UHFFFAOYSA-N -1 3 291.301 2.239 1 0 CEAFHM Cc1cc([O-])c2c(c1)[C@@H](O)Oc1cccc(O)c1C2=O ZINC000013373324 170547468 /nfs/dbraw/zinc/54/74/68/170547468.db2.gz JLEOTFZRJGKSAD-HNNXBMFYSA-N -1 3 272.256 2.021 1 0 CEAFHM O=c1[n-]c(=O)c2c([nH]1)Nc1ccccc1[C@@H]2c1ccccc1 ZINC000096906877 185127367 /nfs/dbraw/zinc/12/73/67/185127367.db2.gz ZBMMVPYOYIIPSG-ZDUSSCGKSA-N -1 3 291.310 2.300 1 0 CEAFHM O=Cc1cn(-c2ccc(O)cc2)nc1-c1cc(O)ccc1[O-] ZINC000049802559 527154150 /nfs/dbraw/zinc/15/41/50/527154150.db2.gz WUOKNVDKIOWHEO-UHFFFAOYSA-N -1 3 296.282 2.469 1 0 CEAFHM O=c1cc(C[S@@](=O)c2ccc(Cl)cc2)[n-][nH]1 ZINC000095557510 185009213 /nfs/dbraw/zinc/00/92/13/185009213.db2.gz JYNHBKMDMTUCGJ-INIZCTEOSA-N -1 3 256.714 2.077 1 0 CEAFHM C/C=C1\C[C@H]2C=Nc3c([O-])c(OC)ccc3C(=O)N2C1 ZINC000043018495 174944208 /nfs/dbraw/zinc/94/42/08/174944208.db2.gz FOMJEHKAWAOFOV-RZCNENHTSA-N -1 3 272.304 2.278 1 0 CEAFHM Cn1c(=O)c2c(c3cccc([O-])c31)OC(C)(C)C=C2 ZINC000223153639 560041377 /nfs/dbraw/zinc/04/13/77/560041377.db2.gz YYBMBBAPYWDAJX-UHFFFAOYSA-N -1 3 257.289 2.428 1 0 biogenic,in-vitro CEAFHM CC(C)CC(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487680 574416136 /nfs/dbraw/zinc/41/61/36/574416136.db2.gz IHSFWNOHDSCTHJ-LBPRGKRZSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM [O-]c1cc(Cn2cncn2)ccc1Oc1cccc(F)n1 ZINC000095571797 185010672 /nfs/dbraw/zinc/01/06/72/185010672.db2.gz VWOCAGURVPBTKX-UHFFFAOYSA-N -1 3 286.266 2.358 1 0 CEAFHM CCCc1cc(=O)n2nc(NCc3cccs3)[n-]c2n1 ZINC000009332376 170372154 /nfs/dbraw/zinc/37/21/54/170372154.db2.gz UJPDSOXNCCGZEZ-UHFFFAOYSA-N -1 3 289.364 2.456 1 0 CEAFHM C[C@H](NC(=O)c1csc2[n-]cnc(=O)c12)c1ccccc1 ZINC000096933957 185132871 /nfs/dbraw/zinc/13/28/71/185132871.db2.gz WHMGLTBSOSABIH-VIFPVBQESA-N -1 3 299.355 2.476 1 0 CEAFHM CCc1cc2c(C(=O)OC)cccc2c2c1C(=O)[N-]C2=O ZINC000045288022 175354171 /nfs/dbraw/zinc/35/41/71/175354171.db2.gz VFKLQAUIBCCMKQ-UHFFFAOYSA-N -1 3 283.283 2.072 1 0 CEAFHM Nc1nc(Nc2cc(F)c(Cl)c(F)c2)cc(=O)[n-]1 ZINC000005542915 170111176 /nfs/dbraw/zinc/11/11/76/170111176.db2.gz RMBYHZINIOGGFX-UHFFFAOYSA-N -1 3 272.642 2.027 1 0 CEAFHM CCN1c2ncccc2-c2ncc(C)n2-c2ccc(=O)[n-]c21 ZINC000005883775 170150087 /nfs/dbraw/zinc/15/00/87/170150087.db2.gz SXKMBNRLNQAXTK-UHFFFAOYSA-N -1 3 293.330 2.402 1 0 CEAFHM O=C(Nc1ccccc1[O-])c1nc2ccccc2oc1=O ZINC000009607358 170382531 /nfs/dbraw/zinc/38/25/31/170382531.db2.gz DJEVYROQXDSEJK-UHFFFAOYSA-N -1 3 282.255 2.146 1 0 CEAFHM COC(=O)c1ccc2c3c(c(C)c(C)c2c1)C(=O)[N-]C3=O ZINC000045255435 175336942 /nfs/dbraw/zinc/33/69/42/175336942.db2.gz RBSHVBBQNKVQFC-UHFFFAOYSA-N -1 3 283.283 2.127 1 0 CEAFHM Nc1nc2c(c(=O)[n-]1)-c1cc(Cl)c(Cl)cc1CC2 ZINC000013832455 170602438 /nfs/dbraw/zinc/60/24/38/170602438.db2.gz ZYRMHZFAQSGJFM-UHFFFAOYSA-N -1 3 282.130 2.425 1 0 CEAFHM CCc1cc(-c2n[nH]cc2-c2c[nH]cn2)c([O-])cc1O ZINC000016051694 581094087 /nfs/dbraw/zinc/09/40/87/581094087.db2.gz ATORUNMAUREKMH-UHFFFAOYSA-N -1 3 270.292 2.440 1 0 in-vivo CEAFHM CCOC([O-])=NC(=S)N[C@H](C)c1ccccc1 ZINC000005829985 170144880 /nfs/dbraw/zinc/14/48/80/170144880.db2.gz TUUBYWOSNQKXRV-SECBINFHSA-N -1 3 252.339 2.368 1 0 CEAFHM CCOC(=O)[N-]C(=S)N[C@H](C)c1ccccc1 ZINC000005829985 170144882 /nfs/dbraw/zinc/14/48/82/170144882.db2.gz TUUBYWOSNQKXRV-SECBINFHSA-N -1 3 252.339 2.368 1 0 CEAFHM COc1[n-]cc(C(=O)c2cccc(Cl)c2)c(=O)c1OC ZINC000049525582 521774878 /nfs/dbraw/zinc/77/48/78/521774878.db2.gz YWALOBYSGBASAU-UHFFFAOYSA-N -1 3 293.706 2.277 1 0 CEAFHM COc1ncc(C(=O)c2cccc(Cl)c2)c([O-])c1OC ZINC000049525582 521774891 /nfs/dbraw/zinc/77/48/91/521774891.db2.gz YWALOBYSGBASAU-UHFFFAOYSA-N -1 3 293.706 2.277 1 0 CEAFHM Nc1c2ccccc2[nH]c(=O)c1-c1nc2ccc[n-]c-2n1 ZINC000036176816 581100647 /nfs/dbraw/zinc/10/06/47/581100647.db2.gz HZJFSGCBXSPJTM-UHFFFAOYSA-N -1 3 277.287 2.049 1 0 CEAFHM COc1ccc(Oc2cnccc2[N-]S(C)(=O)=O)cc1 ZINC000013586674 170566386 /nfs/dbraw/zinc/56/63/86/170566386.db2.gz SJQYXSIKYYHNSV-UHFFFAOYSA-N -1 3 294.332 2.254 1 0 CEAFHM CCc1c(C)c2c(c3cc(C(=O)OC)ccc31)C(=O)[N-]C2=O ZINC000045319918 175359454 /nfs/dbraw/zinc/35/94/54/175359454.db2.gz HXMFCPOHAYCEBU-UHFFFAOYSA-N -1 3 297.310 2.381 1 0 CEAFHM CC(C)C[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387332 574417926 /nfs/dbraw/zinc/41/79/26/574417926.db2.gz CYOUEFHQTRFRQU-GFCCVEGCSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM CC[C@H](C)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387145 574417822 /nfs/dbraw/zinc/41/78/22/574417822.db2.gz RINRBYJTANBROJ-GWCFXTLKSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM CCc1cc2cc(C(=O)OC)ccc2c2c1C(=O)[N-]C2=O ZINC000045288024 175354020 /nfs/dbraw/zinc/35/40/20/175354020.db2.gz PMUFRYDUEIRDFD-UHFFFAOYSA-N -1 3 283.283 2.072 1 0 CEAFHM O=C(Oc1cccc2oc(=O)[n-]c21)c1ccccc1 ZINC000095601050 185015714 /nfs/dbraw/zinc/01/57/14/185015714.db2.gz GCRUPOXBOGMLRE-UHFFFAOYSA-N -1 3 255.229 2.340 1 0 CEAFHM COc1cc(-c2cc(=O)[n-]c(N)n2)ccc1OCC(C)C ZINC000095560535 185009158 /nfs/dbraw/zinc/00/91/58/185009158.db2.gz PQUTWVLTWDAHDC-UHFFFAOYSA-N -1 3 289.335 2.063 1 0 CEAFHM Cc1cc(C)c2c(=O)[nH]c(-c3ccccc3[O-])nc2n1 ZINC000040404378 174253647 /nfs/dbraw/zinc/25/36/47/174253647.db2.gz UTGPQTFMIGHLSX-UHFFFAOYSA-N -1 3 267.288 2.308 1 0 CEAFHM Cc1cc(F)ccc1[N-]S(=O)(=O)[C@H]1CCCCC1=O ZINC000040395581 174252897 /nfs/dbraw/zinc/25/28/97/174252897.db2.gz GJBZYRSLUFLAEI-ZDUSSCGKSA-N -1 3 285.340 2.388 1 0 CEAFHM COc1cc([O-])c2c(c1C)[C@@](C)(O)c1c(C)coc1C2=O ZINC000005882788 170149845 /nfs/dbraw/zinc/14/98/45/170149845.db2.gz UGIZRFRSCNHRSP-INIZCTEOSA-N -1 3 288.299 2.411 1 0 CEAFHM CC[C@@H](C)C(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487670 574416150 /nfs/dbraw/zinc/41/61/50/574416150.db2.gz OZCAGYSZBZXJMT-ZYHUDNBSSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM Cc1ccc([N-]S(=O)(=O)[C@@H]2CCCCC2=O)cc1 ZINC000040390833 174252424 /nfs/dbraw/zinc/25/24/24/174252424.db2.gz SRSGCGKHTHZMPE-CYBMUJFWSA-N -1 3 267.350 2.248 1 0 CEAFHM O=C1[N-]C(=O)[C@]2(N1)c1ccccc1CC[C@@H]2c1ccccc1 ZINC000026485779 171487684 /nfs/dbraw/zinc/48/76/84/171487684.db2.gz YLNQHRSUKYRKIS-QAPCUYQASA-N -1 3 292.338 2.451 1 0 CEAFHM O=c1c(-c2ccc(O)cc2)c[nH]c2cc([O-])cc(O)c12 ZINC000040395537 174252716 /nfs/dbraw/zinc/25/27/16/174252716.db2.gz MBUQHNNDPSSNJA-UHFFFAOYSA-N -1 3 269.256 2.312 1 0 CEAFHM CC[C@@H](C)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487674 574416146 /nfs/dbraw/zinc/41/61/46/574416146.db2.gz OZCAGYSZBZXJMT-PWSUYJOCSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM C[C@@H](NC(=O)c1csc2[n-]cnc(=O)c12)c1ccccc1 ZINC000096933956 185133328 /nfs/dbraw/zinc/13/33/28/185133328.db2.gz WHMGLTBSOSABIH-SECBINFHSA-N -1 3 299.355 2.476 1 0 CEAFHM COc1cc2ccnc3c2c(c1[O-])[C@]1(C=C[C@@H](O)CC1)C3=O ZINC000014679763 290843566 /nfs/dbraw/zinc/84/35/66/290843566.db2.gz LMAOXCUNCMIBNG-BMLIUANNSA-N -1 3 297.310 2.094 1 0 biogenic,in-vitro CEAFHM CCCc1nc2c(nnn2Cc2ccccc2F)c(=O)[n-]1 ZINC000005643617 170123496 /nfs/dbraw/zinc/12/34/96/170123496.db2.gz MNHFSELSTKATAJ-UHFFFAOYSA-N -1 3 287.298 2.067 1 0 CEAFHM CCOC([O-])=NC(=S)N[C@@H](C)c1ccccc1 ZINC000005829983 170144962 /nfs/dbraw/zinc/14/49/62/170144962.db2.gz TUUBYWOSNQKXRV-VIFPVBQESA-N -1 3 252.339 2.368 1 0 CEAFHM CCOC(=O)[N-]C(=S)N[C@@H](C)c1ccccc1 ZINC000005829983 170144963 /nfs/dbraw/zinc/14/49/63/170144963.db2.gz TUUBYWOSNQKXRV-VIFPVBQESA-N -1 3 252.339 2.368 1 0 CEAFHM CCCCOc1ccc(-c2cc(=O)[n-]c(N)n2)cc1 ZINC000071585310 176210770 /nfs/dbraw/zinc/21/07/70/176210770.db2.gz DYVWCASBNLWNLI-UHFFFAOYSA-N -1 3 259.309 2.198 1 0 CEAFHM CCCc1c(OC)ccc2c(=O)c3n[n-]nc3oc21 ZINC000026573446 171492951 /nfs/dbraw/zinc/49/29/51/171492951.db2.gz ZWHKFNTWWROYQF-UHFFFAOYSA-N -1 3 259.265 2.389 1 0 CEAFHM [O-]c1cc(O)cc2ncn(-c3ccc(O)cn3)c(=S)c12 ZINC000013685507 581101609 /nfs/dbraw/zinc/10/16/09/581101609.db2.gz ARDGKRAEEBANRD-UHFFFAOYSA-N -1 3 287.300 2.267 1 0 CEAFHM CCCN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[n-]1 ZINC000028866041 171579144 /nfs/dbraw/zinc/57/91/44/171579144.db2.gz FRYNVELCUHSOCK-UHFFFAOYSA-N -1 3 293.317 2.485 1 0 CEAFHM CN(C)c1ccc(C(=O)NC(=O)c2ccccc2[O-])cc1 ZINC000005879035 170149632 /nfs/dbraw/zinc/14/96/32/170149632.db2.gz WXOALCTWATWZFQ-UHFFFAOYSA-N -1 3 284.315 2.028 1 0 CEAFHM O=C([O-])C1CCN(CCOc2ccc3[nH]ccc3c2)CC1 ZINC000039257799 174167249 /nfs/dbraw/zinc/16/72/49/174167249.db2.gz WEUOMMCSMCVWHD-UHFFFAOYSA-N -1 3 288.347 2.343 1 0 in-vitro CEAFHM C[C@@H](c1cc2ccc(O)cc2s1)N([O-])C(N)=O ZINC000095617653 571795654 /nfs/dbraw/zinc/79/56/54/571795654.db2.gz ZQQVPNNYZLDMMO-LURJTMIESA-N -1 3 252.295 2.438 1 0 endogenous,world CEAFHM O=C1[N-]C(=O)c2cc(OCCc3ccccc3)ccc21 ZINC000072113182 176317469 /nfs/dbraw/zinc/31/74/69/176317469.db2.gz RSQYUPDAQKZEBV-UHFFFAOYSA-N -1 3 267.284 2.192 1 0 CEAFHM CN(Cc1ccccc1)C(=O)c1csc2[n-]cnc(=O)c12 ZINC000096934381 185133392 /nfs/dbraw/zinc/13/33/92/185133392.db2.gz WEBUBZUEICNKMO-UHFFFAOYSA-N -1 3 299.355 2.257 1 0 CEAFHM COc1cc([O-])c2c(c1)O[C@@H](c1ccccc1)[C@@H](O)C2=O ZINC000100076790 560053598 /nfs/dbraw/zinc/05/35/98/560053598.db2.gz QPOCKDYYXFOBCM-HOTGVXAUSA-N -1 3 286.283 2.078 1 0 biogenic,in-vitro CEAFHM Cc1ccnc2c1NC(=O)c1cc([O-])cnc1N2C1CC1 ZINC000095617645 571795290 /nfs/dbraw/zinc/79/52/90/571795290.db2.gz DZPVEPLRIKDBFC-UHFFFAOYSA-N -1 3 282.303 2.357 1 0 endogenous,world CEAFHM CC(C)C[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387335 574417932 /nfs/dbraw/zinc/41/79/32/574417932.db2.gz CYOUEFHQTRFRQU-LBPRGKRZSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM C[C@H](c1cc2ccc(O)cc2s1)N([O-])C(N)=O ZINC000095617654 571795623 /nfs/dbraw/zinc/79/56/23/571795623.db2.gz ZQQVPNNYZLDMMO-ZCFIWIBFSA-N -1 3 252.295 2.438 1 0 endogenous,world CEAFHM Cc1nn(-c2ccc(Cl)cc2)cc1-c1nnn[n-]1 ZINC000096938405 185132841 /nfs/dbraw/zinc/13/28/41/185132841.db2.gz QKDSTAOKAYAVHZ-UHFFFAOYSA-N -1 3 260.688 2.014 1 0 CEAFHM Nc1nccc(-c2cc(N3CCCCC3)ccc2[O-])n1 ZINC000072109807 176317793 /nfs/dbraw/zinc/31/77/93/176317793.db2.gz NTCUVHFLLFHPKM-UHFFFAOYSA-N -1 3 270.336 2.422 1 0 CEAFHM CC(C)CC(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487679 574416168 /nfs/dbraw/zinc/41/61/68/574416168.db2.gz IHSFWNOHDSCTHJ-GFCCVEGCSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM O=c1cc(C[S@](=O)c2ccc(Cl)cc2)[n-][nH]1 ZINC000095557509 185009499 /nfs/dbraw/zinc/00/94/99/185009499.db2.gz JYNHBKMDMTUCGJ-MRXNPFEDSA-N -1 3 256.714 2.077 1 0 CEAFHM CC[C@H](C)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487676 574416142 /nfs/dbraw/zinc/41/61/42/574416142.db2.gz OZCAGYSZBZXJMT-JQWIXIFHSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM CCCc1cc2c(C(=O)OC)cccc2c2c1C(=O)[N-]C2=O ZINC000045289191 175353922 /nfs/dbraw/zinc/35/39/22/175353922.db2.gz JYWFXNUKONWGDB-UHFFFAOYSA-N -1 3 297.310 2.463 1 0 CEAFHM COc1cc2c3c(cc(C)c2cc1OC)C(=O)[N-]C3=O ZINC000045284575 175353266 /nfs/dbraw/zinc/35/32/66/175353266.db2.gz DVMFNLSFJGRPMS-UHFFFAOYSA-N -1 3 271.272 2.049 1 0 CEAFHM Cc1nc(-c2ccccc2)nc2oc3c(nc[n-]c3=O)c21 ZINC000005126859 170068878 /nfs/dbraw/zinc/06/88/78/170068878.db2.gz KJQMJZIZMSLLAP-UHFFFAOYSA-N -1 3 278.271 2.435 1 0 CEAFHM CCc1ccc2c(cc3n2CC[C@H]3N([O-])C(N)=O)c1 ZINC000013760625 170590152 /nfs/dbraw/zinc/59/01/52/170590152.db2.gz PYGZFJMMSNFLMZ-GFCCVEGCSA-N -1 3 259.309 2.418 1 0 CEAFHM CCc1cc2ccc(C(=O)OC)cc2c2c1C(=O)[N-]C2=O ZINC000045255007 175336813 /nfs/dbraw/zinc/33/68/13/175336813.db2.gz UMXPBDFAWOBDEA-UHFFFAOYSA-N -1 3 283.283 2.072 1 0 CEAFHM CC[C@@H](C)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387139 574417842 /nfs/dbraw/zinc/41/78/42/574417842.db2.gz RINRBYJTANBROJ-MFKMUULPSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM Cc1cc(F)ccc1[N-]S(=O)(=O)[C@@H]1CCCCC1=O ZINC000040395580 174252930 /nfs/dbraw/zinc/25/29/30/174252930.db2.gz GJBZYRSLUFLAEI-CYBMUJFWSA-N -1 3 285.340 2.388 1 0 CEAFHM CC[C@@H](C)[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387134 574417832 /nfs/dbraw/zinc/41/78/32/574417832.db2.gz RINRBYJTANBROJ-ZWNOBZJWSA-N -1 3 278.352 2.004 1 0 endogenous,in-vitro CEAFHM CCN1c2ncccc2-c2nccn2-c2ccc(=O)[n-]c21 ZINC000005883782 170149983 /nfs/dbraw/zinc/14/99/83/170149983.db2.gz SWEZGLPRLJEJOQ-UHFFFAOYSA-N -1 3 279.303 2.094 1 0 CEAFHM CCOC(=O)c1sc(-c2ccncc2)nc1[O-] ZINC000165724888 188633433 /nfs/dbraw/zinc/63/34/33/188633433.db2.gz SHVRAFGUKKOKIO-UHFFFAOYSA-N -1 3 250.279 2.087 1 0 in-vitro CEAFHM CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc([O-])cc1 ZINC000028570591 171564953 /nfs/dbraw/zinc/56/49/53/171564953.db2.gz XIOFISRVDPPEEY-UHFFFAOYSA-N -1 3 293.344 2.313 1 0 CEAFHM O=C1O[C@@H](O)C(Cc2ccccc2)=C1c1ccc([O-])cc1 ZINC000013376464 290848474 /nfs/dbraw/zinc/84/84/74/290848474.db2.gz GKALINVEANUEGZ-MRXNPFEDSA-N -1 3 282.295 2.264 1 0 biogenic,in-vitro CEAFHM Cc1ccc(Cl)cc1-n1c(=O)c2cn[n-]c2[nH]c1=S ZINC000006846538 170248712 /nfs/dbraw/zinc/24/87/12/170248712.db2.gz PGPYSDIYWJSYMM-UHFFFAOYSA-N -1 3 292.751 2.359 1 0 CEAFHM CN(C)c1ncc(-c2nc3ccc([O-])cc3o2)cn1 ZINC000049525758 522340735 /nfs/dbraw/zinc/34/07/35/522340735.db2.gz IMVSIIKTEDBTKB-UHFFFAOYSA-N -1 3 256.265 2.056 1 0 CEAFHM O=c1c2cn(-c3ccc(O)cc3)nc2c2ccccc2n1[O-] ZINC000049582908 527468367 /nfs/dbraw/zinc/46/83/67/527468367.db2.gz NKLVBVGYVHKLMD-UHFFFAOYSA-N -1 3 293.282 2.283 1 0 CEAFHM Cc1ccc([N-]S(=O)(=O)[C@H]2CCCCC2=O)cc1 ZINC000040390836 174252195 /nfs/dbraw/zinc/25/21/95/174252195.db2.gz SRSGCGKHTHZMPE-ZDUSSCGKSA-N -1 3 267.350 2.248 1 0 CEAFHM