smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)N1[N-]C(C(C)=NOC)=C(C)[S@]1=O ZINC000005845078 170146713 /nfs/dbraw/zinc/14/67/13/170146713.db2.gz OGKIMYMBKADXIC-YBGUZOLXSA-N -1 3 261.303 0.889 1 30 CCEFHM COc1ccc(C=NNC(N)N=O)c(Cl)c1[O-] ZINC000006404070 170198696 /nfs/dbraw/zinc/19/86/96/170198696.db2.gz ADHWJSKASWMMBL-UUILKARUSA-N -1 3 258.665 0.682 1 30 CCEFHM CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[O-] ZINC000072104764 176315959 /nfs/dbraw/zinc/31/59/59/176315959.db2.gz UNLNLYQBKRFQHT-STQMWFEESA-N -1 3 291.351 0.347 1 30 CCEFHM O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@H]1C(=O)N[O-] ZINC000072179623 176334665 /nfs/dbraw/zinc/33/46/65/176334665.db2.gz FNNHSFDDGNZWJJ-RWCYGVJQSA-N -1 3 292.291 0.607 1 30 CCEFHM N[C@H](Cc1ccccc1)C(=O)NC(CS)C(=O)[O-] ZINC000100387725 574418054 /nfs/dbraw/zinc/41/80/54/574418054.db2.gz AUQJIHGUWGANAR-SECBINFHSA-N -1 3 268.338 0.888 1 30 endogenous,in-vitro CCEFHM CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1cccnc1 ZINC000035269421 172092188 /nfs/dbraw/zinc/09/21/88/172092188.db2.gz ZZORZONERKQEAX-NSHDSACASA-N -1 3 265.313 0.866 1 30 CCEFHM O=C(CCN1CCN(C(=O)c2ccccc2)CC1)N[O-] ZINC000071329228 176124055 /nfs/dbraw/zinc/12/40/55/176124055.db2.gz YODFRUSUMBOJSA-UHFFFAOYSA-N -1 3 277.324 0.340 1 30 CCEFHM COC(=O)NCCc1n[n-]c2c1C(=O)C=C(Cl)C2=O ZINC000045337387 175360950 /nfs/dbraw/zinc/36/09/50/175360950.db2.gz GVJPUFUYXMLQOG-UHFFFAOYSA-N -1 3 283.671 0.810 1 30 CCEFHM COC(=O)NCCc1[n-]nc2c1C(=O)C=C(Cl)C2=O ZINC000045337387 175360951 /nfs/dbraw/zinc/36/09/51/175360951.db2.gz GVJPUFUYXMLQOG-UHFFFAOYSA-N -1 3 283.671 0.810 1 30 CCEFHM CSCCC(NC(=O)[C@H](N)CS)C(=O)[O-] ZINC000100386316 574417498 /nfs/dbraw/zinc/41/74/98/574417498.db2.gz XJQYDXSNCFITEI-RXMQYKEDSA-N -1 3 252.361 0.398 1 30 endogenous,in-vitro CCEFHM CCOC(=O)N1[N-]C(C(C)=NOC)=C(C)[S@@]1=O ZINC000005845069 170146474 /nfs/dbraw/zinc/14/64/74/170146474.db2.gz OGKIMYMBKADXIC-SKUZTAPASA-N -1 3 261.303 0.889 1 30 CCEFHM N[C@H](C(=O)N[O-])C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000035272866 172093482 /nfs/dbraw/zinc/09/34/82/172093482.db2.gz DYXNPPFTNJWJBZ-QMMMGPOBSA-N -1 3 291.229 0.154 1 30 CCEFHM CC(=O)N(C)CC#CCN1CCC(C(=O)[O-])CC1 ZINC000026014408 171470639 /nfs/dbraw/zinc/47/06/39/171470639.db2.gz HAKGSEGXYGBGAY-UHFFFAOYSA-N -1 3 252.314 0.265 1 30 CCEFHM O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@H]1C(=O)N[O-] ZINC000095591781 185014046 /nfs/dbraw/zinc/01/40/46/185014046.db2.gz FNNHSFDDGNZWJJ-DFVUYQKZSA-N -1 3 292.291 0.607 1 30 CCEFHM CCC[C@H]1C[C@@]2(O)C[C@](C#N)(C(=O)[N-]2)C1(C#N)C#N ZINC000004548755 283986076 /nfs/dbraw/zinc/98/60/76/283986076.db2.gz VNMZDLQMJGAUBM-XHVZSJERSA-N -1 3 258.281 0.558 2 30 CCEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H]1CCCCNC1=O ZINC000026177584 171474502 /nfs/dbraw/zinc/47/45/02/171474502.db2.gz GNRZLXTVDQAZEM-MNOVXSKESA-N -1 3 299.371 0.329 1 30 CCEFHM O=C(/C=C/c1ccc(O)c(O)c1)NCCC(=O)N[O-] ZINC000072177201 176334043 /nfs/dbraw/zinc/33/40/43/176334043.db2.gz RZYMJPDUCHTUMN-DUXPYHPUSA-N -1 3 266.253 0.123 1 30 CCEFHM C[C@H](NC(=O)NCCc1ccccc1)C(=O)N[O-] ZINC000084669674 178912070 /nfs/dbraw/zinc/91/20/70/178912070.db2.gz FUFKPDYEOOZPGZ-VIFPVBQESA-N -1 3 251.286 0.422 1 30 CCEFHM O=C(CCCNC(=O)NC(=O)c1ccccc1)N[O-] ZINC000038340403 174140091 /nfs/dbraw/zinc/14/00/91/174140091.db2.gz VUXVREHFAAEDJQ-UHFFFAOYSA-N -1 3 265.269 0.412 1 30 CCEFHM N#Cc1ccc([C@H]2SC[C@@H](C(=O)[O-])N2C(=O)CN)cc1 ZINC000071329479 176123868 /nfs/dbraw/zinc/12/38/68/176123868.db2.gz VPJUITGJQLAISK-CMPLNLGQSA-N -1 3 291.332 0.544 1 30 CCEFHM N[C@@H](Cc1ccccc1)C(=O)NC(CS)C(=O)[O-] ZINC000100387728 574418058 /nfs/dbraw/zinc/41/80/58/574418058.db2.gz AUQJIHGUWGANAR-VIFPVBQESA-N -1 3 268.338 0.888 1 30 endogenous,in-vitro CCEFHM N[C@H](CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386371 574417520 /nfs/dbraw/zinc/41/75/20/574417520.db2.gz IDNNQBIKWBBAPZ-SECBINFHSA-N -1 3 284.337 0.593 1 30 endogenous,in-vitro CCEFHM CO/C=C/c1c(=O)[n-]c2c(c1OC)C(=O)C=C(OC)C2=O ZINC000014588001 290813771 /nfs/dbraw/zinc/81/37/71/290813771.db2.gz TWQXMNNYQLKWEN-SNAWJCMRSA-N -1 3 291.259 0.910 1 30 biogenic,in-vitro CCEFHM C[C@@H]1C([O-])=C(O)C(=O)C2[C@H]3CC(C)(C)[C@H]3[C@H](O)C21 ZINC000095911478 560058123 /nfs/dbraw/zinc/05/81/23/560058123.db2.gz PIWPHUKZKLFPOJ-AHPXUNCLSA-N -1 3 252.310 0.260 1 30 biogenic,in-vitro CCEFHM C[C@@H]1C(=O)C(O)=C([O-])C2[C@H]3CC(C)(C)[C@H]3[C@H](O)C21 ZINC000095911478 560058121 /nfs/dbraw/zinc/05/81/21/560058121.db2.gz PIWPHUKZKLFPOJ-AHPXUNCLSA-N -1 3 252.310 0.260 1 30 biogenic,in-vitro CCEFHM CCCC[C@H](CC(=O)N[O-])C(=O)N1CCC[C@H]1C(=O)NC ZINC000005887616 170150516 /nfs/dbraw/zinc/15/05/16/170150516.db2.gz KWWFWGUXEVFSLJ-MNOVXSKESA-N -1 3 299.371 0.425 1 30 CCEFHM N[C@H](Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] ZINC000100388633 574418374 /nfs/dbraw/zinc/41/83/74/574418374.db2.gz LCYJXTFXBRHUPQ-SECBINFHSA-N -1 3 284.337 0.593 1 30 endogenous,in-vitro CCEFHM O=C(/C=C/c1ccc(O)cc1)N1CCC[C@H]1C(=O)N[O-] ZINC000095591979 185013620 /nfs/dbraw/zinc/01/36/20/185013620.db2.gz SPGLLGNVUXMNMT-ZCRIDZFUSA-N -1 3 276.292 0.902 1 30 CCEFHM N[C@H](C(=O)N[O-])C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035269827 172091657 /nfs/dbraw/zinc/09/16/57/172091657.db2.gz NVCRIBFMYFPNHG-AWEZNQCLSA-N -1 3 299.330 0.803 1 30 CCEFHM N[C@@H](CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386367 574417506 /nfs/dbraw/zinc/41/75/06/574417506.db2.gz IDNNQBIKWBBAPZ-VIFPVBQESA-N -1 3 284.337 0.593 1 30 endogenous,in-vitro CCEFHM O=C(CCCNC(=O)[C@@H]1Cc2ccccc2CN1)N[O-] ZINC000072116495 176318735 /nfs/dbraw/zinc/31/87/35/176318735.db2.gz XXJYJVRDAQSTOB-LBPRGKRZSA-N -1 3 277.324 0.103 1 30 CCEFHM COc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C(C)C)cc1 ZINC000013520795 170557576 /nfs/dbraw/zinc/55/75/76/170557576.db2.gz ZUJXLCINYDKZGV-LLVKDONJSA-N -1 3 287.337 0.999 1 30 CCEFHM CNC(=O)c1c(C)nc(=O)[n-]c1C(=O)CCc1ccccc1 ZINC000045286137 175353644 /nfs/dbraw/zinc/35/36/44/175353644.db2.gz NWYHOXNUJUWORT-MYSGNRETSA-N -1 3 299.330 0.970 1 30 CCEFHM CN1CC(=O)N(CC(=O)N[O-])C(=O)C12CCCCCCC2 ZINC000072108988 176317244 /nfs/dbraw/zinc/31/72/44/176317244.db2.gz NRTOCSZNLCCRQZ-UHFFFAOYSA-N -1 3 297.355 0.276 1 30 CCEFHM N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027770 571768993 /nfs/dbraw/zinc/76/89/93/571768993.db2.gz KNPVDQMEHSCAGX-ZJUUUORDSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM N[C@H](CS)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386322 574417512 /nfs/dbraw/zinc/41/75/12/574417512.db2.gz XVAPUMOZJHJAJN-SECBINFHSA-N -1 3 268.338 0.888 1 30 endogenous,in-vitro CCEFHM N[C@@H](C(=O)N[O-])C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000035272870 172093215 /nfs/dbraw/zinc/09/32/15/172093215.db2.gz DYXNPPFTNJWJBZ-MRVPVSSYSA-N -1 3 291.229 0.154 1 30 CCEFHM C[C@@H]1CN(CC(=O)N[O-])S(=O)(=O)c2ccccc21 ZINC000045291414 175354002 /nfs/dbraw/zinc/35/40/02/175354002.db2.gz AGFKTJAGWQIAPD-MRVPVSSYSA-N -1 3 270.310 0.300 1 30 CCEFHM O=C(/C=C/c1ccc(O)cc1)N1CCC[C@@H]1C(=O)N[O-] ZINC000095591978 185014510 /nfs/dbraw/zinc/01/45/10/185014510.db2.gz SPGLLGNVUXMNMT-FZKGZDJFSA-N -1 3 276.292 0.902 1 30 CCEFHM O=C(N[O-])C1(C(=O)NCc2ccc(F)cc2)CC1 ZINC000045288529 175353951 /nfs/dbraw/zinc/35/39/51/175353951.db2.gz UDRRCZGZBCLDMP-UHFFFAOYSA-N -1 3 252.245 0.728 1 30 CCEFHM COC(=O)NCCc1n[n-]c2c1C(=O)C=C(OC)C2=O ZINC000005763051 170138214 /nfs/dbraw/zinc/13/82/14/170138214.db2.gz DVAOYJGNTDMCHE-UHFFFAOYSA-N -1 3 279.252 0.218 1 30 CCEFHM COC(=O)NCCc1[n-]nc2c1C(=O)C=C(OC)C2=O ZINC000005763051 170138216 /nfs/dbraw/zinc/13/82/16/170138216.db2.gz DVAOYJGNTDMCHE-UHFFFAOYSA-N -1 3 279.252 0.218 1 30 CCEFHM N[C@@H](CS)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386319 574417504 /nfs/dbraw/zinc/41/75/04/574417504.db2.gz XVAPUMOZJHJAJN-VIFPVBQESA-N -1 3 268.338 0.888 1 30 endogenous,in-vitro CCEFHM O=C1C=CCO[C@@H]1n1cc(C(F)(F)F)c(=O)[n-]c1=O ZINC000071317005 176121938 /nfs/dbraw/zinc/12/19/38/176121938.db2.gz PGRRDPQAQDTUTC-QMMMGPOBSA-N -1 3 276.170 0.210 1 30 CCEFHM O=C1c2cccc([O-])c2C(=O)C2=C1NCCS2(=O)=O ZINC000038236283 174137702 /nfs/dbraw/zinc/13/77/02/174137702.db2.gz NNNSREJQYFFZDA-UHFFFAOYSA-N -1 3 279.273 0.001 1 30 CCEFHM O=C1OC(Cc2ccncc2)=C([O-])C1=C1NCCCN1 ZINC000008685040 170345450 /nfs/dbraw/zinc/34/54/50/170345450.db2.gz RUCDPHSBDKRENK-JTQLQIEISA-N -1 3 273.292 0.753 1 30 CCEFHM N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040439562 571761375 /nfs/dbraw/zinc/76/13/75/571761375.db2.gz XZFYRXDAULDNFX-UWVGGRQHSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM CC[C@@H](C)NC(=O)[C@@H]1[C@@H](C(=O)N[O-])CC2(CC2)CN1C ZINC000035246441 172078145 /nfs/dbraw/zinc/07/81/45/172078145.db2.gz AXVVLBQLURTOIQ-VWYCJHECSA-N -1 3 283.372 0.507 1 30 CCEFHM C[C@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)[N-][C@]2(N)c1ccccc1 ZINC000036556794 300856839 /nfs/dbraw/zinc/85/68/39/300856839.db2.gz FWNQIUNNVNZYJN-AEGPPILISA-N -1 3 277.287 0.491 2 30 CCEFHM Cn1nc(Cc2ccccc2)c2c1N([O-])C(=O)[C@@H](N)C2 ZINC000095603497 185015179 /nfs/dbraw/zinc/01/51/79/185015179.db2.gz ABBLRYAESUTTSD-NSHDSACASA-N -1 3 272.308 0.617 1 30 CCEFHM N[C@@H](C(=O)N[O-])C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035269832 172092116 /nfs/dbraw/zinc/09/21/16/172092116.db2.gz NVCRIBFMYFPNHG-CQSZACIVSA-N -1 3 299.330 0.803 1 30 CCEFHM CNC(=O)c1c(C)nc(=O)[n-]c1C(=O)CCc1ccccc1 ZINC000045286135 175353470 /nfs/dbraw/zinc/35/34/70/175353470.db2.gz NWYHOXNUJUWORT-VFNNOXKTSA-N -1 3 299.330 0.970 1 30 CCEFHM N#Cc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)CN)cc1 ZINC000071329480 176123831 /nfs/dbraw/zinc/12/38/31/176123831.db2.gz VPJUITGJQLAISK-JQWIXIFHSA-N -1 3 291.332 0.544 1 30 CCEFHM Cc1c([O-])c(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O ZINC000096904003 185128096 /nfs/dbraw/zinc/12/80/96/185128096.db2.gz FSDSRBBDBJWCPP-MNOVXSKESA-N -1 3 287.275 0.474 1 30 CCEFHM Cn1cccc1C(=O)NCc1ncc(C(=O)N[O-])s1 ZINC000096933273 185132475 /nfs/dbraw/zinc/13/24/75/185132475.db2.gz KYAAPEKSLXSDRR-UHFFFAOYSA-N -1 3 280.309 0.531 1 30 CCEFHM CSCC[C@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387573 574418019 /nfs/dbraw/zinc/41/80/19/574418019.db2.gz ZKTUEYCDEIFUSI-YFKPBYRVSA-N -1 3 252.361 0.398 1 30 endogenous,in-vitro CCEFHM CC(C)C[C@H](C(=O)N[O-])C(=O)NCCc1ccccn1 ZINC000035275025 172095243 /nfs/dbraw/zinc/09/52/43/172095243.db2.gz VGPZWKYEQXIVLX-LBPRGKRZSA-N -1 3 279.340 0.908 1 30 CCEFHM N[C@@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027024 571765796 /nfs/dbraw/zinc/76/57/96/571765796.db2.gz KNPVDQMEHSCAGX-VHSXEESVSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] ZINC000100388637 574418360 /nfs/dbraw/zinc/41/83/60/574418360.db2.gz LCYJXTFXBRHUPQ-VIFPVBQESA-N -1 3 284.337 0.593 1 30 endogenous,in-vitro CCEFHM C=C1C[C@@](CC)(CCn2cc(F)c(=O)[n-]c2=O)OC1=O ZINC000027649990 171526921 /nfs/dbraw/zinc/52/69/21/171526921.db2.gz HTBGJLSKXOUNGK-CYBMUJFWSA-N -1 3 282.271 0.718 1 30 CCEFHM CN(CCCCc1ccccc1)C(=O)[C@H](N)C(=O)N[O-] ZINC000035273456 172093735 /nfs/dbraw/zinc/09/37/35/172093735.db2.gz WCILWICIFBRTKE-GFCCVEGCSA-N -1 3 279.340 0.300 1 30 CCEFHM N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000038601064 571754096 /nfs/dbraw/zinc/75/40/96/571754096.db2.gz KNPVDQMEHSCAGX-UWVGGRQHSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM O=C(CCc1ccc(O)c(O)c1)N1CCC[C@H]1C(=O)N[O-] ZINC000095592093 185014773 /nfs/dbraw/zinc/01/47/73/185014773.db2.gz QZAWJSXZXHARRK-JTQLQIEISA-N -1 3 294.307 0.527 1 30 CCEFHM CCOC(=O)N1[N-]C(C(C)=NOC)=C(C)[S@@]1=O ZINC000005845062 170146632 /nfs/dbraw/zinc/14/66/32/170146632.db2.gz OGKIMYMBKADXIC-UIENYQPRSA-N -1 3 261.303 0.889 1 30 CCEFHM O=C([O-])c1cc(C#C[C@@]2(O)CN3CCC2CC3)ccc1O ZINC000040405356 174254287 /nfs/dbraw/zinc/25/42/87/174254287.db2.gz NAILHADGIVNWIF-MRXNPFEDSA-N -1 3 287.315 0.899 1 30 CCEFHM O=C(CCN1CCN(C(=O)Cc2ccccc2)CC1)N[O-] ZINC000071319313 176122570 /nfs/dbraw/zinc/12/25/70/176122570.db2.gz WOOZVOQUSJCCLD-UHFFFAOYSA-N -1 3 291.351 0.269 1 30 CCEFHM N[C@@H](C(=O)N[O-])C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000096901968 185127372 /nfs/dbraw/zinc/12/73/72/185127372.db2.gz KRTZYHFLDKJJBA-ZDUSSCGKSA-N -1 3 291.351 0.300 1 30 CCEFHM CC[C@H](C)NC(=O)[C@@H]1[C@@H](C(=O)N[O-])CC2(CC2)CN1C ZINC000035246443 172077773 /nfs/dbraw/zinc/07/77/73/172077773.db2.gz AXVVLBQLURTOIQ-DCAQKATOSA-N -1 3 283.372 0.507 1 30 CCEFHM CC(C)(C(=O)N[O-])C(=O)NCc1ccc(F)cc1 ZINC000045284007 175353766 /nfs/dbraw/zinc/35/37/66/175353766.db2.gz QLSURMLAHHVSPQ-UHFFFAOYSA-N -1 3 254.261 0.974 1 30 CCEFHM CN(CCCCc1ccccc1)C(=O)[C@@H](N)C(=O)N[O-] ZINC000035273461 172093578 /nfs/dbraw/zinc/09/35/78/172093578.db2.gz WCILWICIFBRTKE-LBPRGKRZSA-N -1 3 279.340 0.300 1 30 CCEFHM C[C@@]1(O)[N-]C(=O)[C@@]2(C#N)C(C#N)(C#N)[C@]21c1ccccc1 ZINC000003901501 297926374 /nfs/dbraw/zinc/92/63/74/297926374.db2.gz JYXCAGNNQZSMQY-AEGPPILISA-N -1 3 278.271 0.320 1 30 CCEFHM Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CC(=O)N[O-])C1 ZINC000013520101 170557674 /nfs/dbraw/zinc/55/76/74/170557674.db2.gz NITZEITXMRNCEG-SFYZADRCSA-N -1 3 276.300 0.645 1 30 CCEFHM C[C@H]1CN(CC(=O)N[O-])S(=O)(=O)c2ccccc21 ZINC000045291417 175353904 /nfs/dbraw/zinc/35/39/04/175353904.db2.gz AGFKTJAGWQIAPD-QMMMGPOBSA-N -1 3 270.310 0.300 1 30 CCEFHM O=C(N[O-])[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1 ZINC000072105448 176316313 /nfs/dbraw/zinc/31/63/13/176316313.db2.gz QVZNGDRGGKZTJI-STQMWFEESA-N -1 3 289.335 0.197 1 30 CCEFHM CC(C)C[C@@H](C(=O)N[O-])C(=O)NCc1cccnc1 ZINC000035269422 172092071 /nfs/dbraw/zinc/09/20/71/172092071.db2.gz ZZORZONERKQEAX-LLVKDONJSA-N -1 3 265.313 0.866 1 30 CCEFHM O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[O-] ZINC000071296419 176112221 /nfs/dbraw/zinc/11/22/21/176112221.db2.gz ZIYAZWOEOVHDKW-UHFFFAOYSA-N -1 3 291.351 0.730 1 30 CCEFHM O=C(CCc1ccc(O)c(O)c1)N1CCC[C@@H]1C(=O)N[O-] ZINC000095592092 185013766 /nfs/dbraw/zinc/01/37/66/185013766.db2.gz QZAWJSXZXHARRK-SNVBAGLBSA-N -1 3 294.307 0.527 1 30 CCEFHM O=C(N[O-])[C@H]1COC(c2cc3cc(F)ccc3[nH]2)=N1 ZINC000013474941 170554113 /nfs/dbraw/zinc/55/41/13/170554113.db2.gz ISFZHEKCGJEWJK-SNVBAGLBSA-N -1 3 263.228 0.958 1 30 CCEFHM CC(C)C[C@@H](C(=O)N[O-])C(=O)NCCc1ccccn1 ZINC000035275028 172095892 /nfs/dbraw/zinc/09/58/92/172095892.db2.gz VGPZWKYEQXIVLX-GFCCVEGCSA-N -1 3 279.340 0.908 1 30 CCEFHM CCCCC[C@H](CC(=O)N[O-])C(=O)NCC(=O)OC ZINC000040859856 174425495 /nfs/dbraw/zinc/42/54/95/174425495.db2.gz OIMBKAUSTHYLTI-SECBINFHSA-N -1 3 274.317 0.368 1 30 CCEFHM Cn1cccc1C(=O)NCc1cnc(C(=O)N[O-])s1 ZINC000096933302 185132932 /nfs/dbraw/zinc/13/29/32/185132932.db2.gz SUNMDFISXRTUPL-UHFFFAOYSA-N -1 3 280.309 0.531 1 30 CCEFHM COC(=O)NCCc1n[n-]c2c1C(=O)C=C(C)C2=O ZINC000045336414 175360772 /nfs/dbraw/zinc/36/07/72/175360772.db2.gz LTOUTZOZVKZEER-UHFFFAOYSA-N -1 3 263.253 0.634 1 30 CCEFHM COC(=O)NCCc1[n-]nc2c1C(=O)C=C(C)C2=O ZINC000045336414 175360774 /nfs/dbraw/zinc/36/07/74/175360774.db2.gz LTOUTZOZVKZEER-UHFFFAOYSA-N -1 3 263.253 0.634 1 30 CCEFHM C[C@@H]1NC2(CCCCCCC2)C(=O)N(CC(=O)N[O-])C1=O ZINC000072108146 176316977 /nfs/dbraw/zinc/31/69/77/176316977.db2.gz CWOMOZHQODQOHW-JTQLQIEISA-N -1 3 297.355 0.322 1 30 CCEFHM COc1ccc(C(=O)C#Cc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000001614331 277871012 /nfs/dbraw/zinc/87/10/12/277871012.db2.gz YLIJJQODIVITAW-UHFFFAOYSA-N -1 3 270.244 0.306 1 30 CCEFHM CSCCC(NC(=O)[C@@H](N)CS)C(=O)[O-] ZINC000100386313 574417494 /nfs/dbraw/zinc/41/74/94/574417494.db2.gz XJQYDXSNCFITEI-YFKPBYRVSA-N -1 3 252.361 0.398 1 30 endogenous,in-vitro CCEFHM N[C@H](C(=O)N[O-])C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000096901967 185127624 /nfs/dbraw/zinc/12/76/24/185127624.db2.gz KRTZYHFLDKJJBA-CYBMUJFWSA-N -1 3 291.351 0.300 1 30 CCEFHM CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[O-] ZINC000014946062 170648950 /nfs/dbraw/zinc/64/89/50/170648950.db2.gz YTPCYIJOGYXFQQ-SNVBAGLBSA-N -1 3 290.316 0.634 1 30 CCEFHM N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000050027507 571767685 /nfs/dbraw/zinc/76/76/85/571767685.db2.gz XZFYRXDAULDNFX-ZJUUUORDSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)N[O-] ZINC000071296495 176112029 /nfs/dbraw/zinc/11/20/29/176112029.db2.gz BHJKNAUJEMPWRO-UHFFFAOYSA-N -1 3 298.364 0.983 1 30 CCEFHM CCOC(=O)N1[N-]C(C(C)=NOC)=C(C)[S@]1=O ZINC000005845072 170146548 /nfs/dbraw/zinc/14/65/48/170146548.db2.gz OGKIMYMBKADXIC-BYCDDGPWSA-N -1 3 261.303 0.889 1 30 CCEFHM O=C(N[O-])[C@H]1CCCN1S(=O)(=O)CCc1ccccc1 ZINC000095920858 185031863 /nfs/dbraw/zinc/03/18/63/185031863.db2.gz FTQOZDRDOVWSBK-GFCCVEGCSA-N -1 3 298.364 0.529 1 30 in-vitro CCEFHM CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[O-] ZINC000000023458 169507595 /nfs/dbraw/zinc/50/75/95/169507595.db2.gz HWVMQYMKOSBCAX-SNVBAGLBSA-N -1 3 272.326 0.495 1 30 CCEFHM Cc1ccc(C(=O)C#Cc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000001614330 169725754 /nfs/dbraw/zinc/72/57/54/169725754.db2.gz JZWZVSOIJFWBNH-UHFFFAOYSA-N -1 3 254.245 0.606 1 30 CCEFHM O=C(Cc1ccccc1)N1CCC(C(=O)N[O-])CC1 ZINC000071329169 176123924 /nfs/dbraw/zinc/12/39/24/176123924.db2.gz NHEIFLPXHMUQQJ-UHFFFAOYSA-N -1 3 262.309 0.973 1 30 CCEFHM CSCC[C@@H](N)C(=O)NC(CS)C(=O)[O-] ZINC000100387570 574418013 /nfs/dbraw/zinc/41/80/13/574418013.db2.gz ZKTUEYCDEIFUSI-RXMQYKEDSA-N -1 3 252.361 0.398 1 30 endogenous,in-vitro CCEFHM COc1cc([O-])c(C=NNC(N)N=O)c(OC)c1 ZINC000006403393 170198762 /nfs/dbraw/zinc/19/87/62/170198762.db2.gz ZZTPHSFWCXNDCN-LFYBBSHMSA-N -1 3 254.246 0.037 1 30 CCEFHM CC(C)N1CC(=O)C(c2nc3ccccc3c(=O)[n-]2)=C1N ZINC000008671381 170344596 /nfs/dbraw/zinc/34/45/96/170344596.db2.gz TWRRQSLDHCQYKX-UHFFFAOYSA-N -1 3 284.319 0.844 3 30 CCEFHM N[C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027073 571766499 /nfs/dbraw/zinc/76/64/99/571766499.db2.gz XZFYRXDAULDNFX-VHSXEESVSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM N[C@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027545 571768257 /nfs/dbraw/zinc/76/82/57/571768257.db2.gz XZFYRXDAULDNFX-NXEZZACHSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM COc1ccc(CN2C[C@H](C(=O)N[O-])NC2=O)cc1 ZINC000028227682 171551956 /nfs/dbraw/zinc/55/19/56/171551956.db2.gz BCBPGVLRMIXMDN-SNVBAGLBSA-N -1 3 265.269 0.094 1 30 CCEFHM C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[O-] ZINC000072177954 176334092 /nfs/dbraw/zinc/33/40/92/176334092.db2.gz NGMGKSSTIGICDS-MZTFZBDOSA-N -1 3 266.253 0.121 1 30 CCEFHM CN(CCCNC(=O)CC(=O)N[O-])c1ccccc1 ZINC000035275949 172096618 /nfs/dbraw/zinc/09/66/18/172096618.db2.gz AGSAFWFTXMHWPJ-UHFFFAOYSA-N -1 3 265.313 0.525 1 30 CCEFHM N[C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027779 571768958 /nfs/dbraw/zinc/76/89/58/571768958.db2.gz KNPVDQMEHSCAGX-NXEZZACHSA-N -1 3 268.338 0.056 1 30 endogenous,in-man CCEFHM