smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)/C(=C\NC(=O)Nc2ccc(C)cc2)C(=O)NC1=S ZINC000102892689 206231506 /nfs/dbraw/zinc/23/15/06/206231506.db2.gz ABFCRVSAAIGKJQ-XFXZXTDPSA-N -1 0 362.411 0.890 50 10 FCCARM COC(=O)c1[nH]c2cc(OC)ccc2c1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000095346295 488480325 /nfs/dbraw/zinc/48/03/25/488480325.db2.gz XYOBFNKEAFDPAG-UHFFFAOYSA-N -1 0 358.310 0.625 50 10 FCCARM O=C([O-])CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21 ZINC000002847384 204062648 /nfs/dbraw/zinc/06/26/48/204062648.db2.gz DPGNAFSBVBXWPH-YPKPFQOOSA-N -1 0 373.390 0.791 50 10 FCCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000100798953 206225351 /nfs/dbraw/zinc/22/53/51/206225351.db2.gz KLZIDQSITBCXOB-DTQAZKPQSA-N -1 0 372.425 0.638 50 10 FCCARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000019997081 487607947 /nfs/dbraw/zinc/60/79/47/487607947.db2.gz WWWRCKXQWMDOBL-NTCAYCPXSA-N -1 0 374.397 0.084 50 10 FCCARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000005753353 204225040 /nfs/dbraw/zinc/22/50/40/204225040.db2.gz MNMMERKRJHAMMN-TZIYXEQSSA-N -1 0 370.365 0.434 50 10 FCCARM O=C(CN1CCN(c2ncccn2)CC1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000024166952 487642673 /nfs/dbraw/zinc/64/26/73/487642673.db2.gz RZATZEDQFJOCCP-UHFFFAOYSA-N -1 0 372.385 0.529 50 10 FCCARM COCCN1C(=O)C(=CNc2ccsc2C(=O)OC)C(=O)NC1=S ZINC000105404278 673712776 /nfs/dbraw/zinc/71/27/76/673712776.db2.gz ZMUYHTWBGRUAHV-BQYQJAHWSA-N -1 0 369.424 0.720 50 10 FCCARM O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)NC[C@H]1CCCO1 ZINC000009045560 204353476 /nfs/dbraw/zinc/35/34/76/204353476.db2.gz GYVNKTLXQHGFRW-CYBMUJFWSA-N -1 0 373.365 0.950 50 10 FCCARM CN1C(=O)c2ccc(-c3ccc(C=C4C(=O)[N-]C(=O)NC4=O)o3)cc2C1=O ZINC000001153249 487470013 /nfs/dbraw/zinc/47/00/13/487470013.db2.gz JHJPCIFNTNRYIK-UHFFFAOYSA-N -1 0 365.301 0.922 50 10 FCCARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)NC1=O ZINC000101033070 488494516 /nfs/dbraw/zinc/49/45/16/488494516.db2.gz LWMCAVDVOXGDKW-CYBMUJFWSA-N -1 0 356.338 0.092 50 10 FCCARM O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)NC[C@@H]1CCCO1 ZINC000009045549 204352933 /nfs/dbraw/zinc/35/29/33/204352933.db2.gz GYVNKTLXQHGFRW-ZDUSSCGKSA-N -1 0 373.365 0.950 50 10 FCCARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCCN1CCOCC1 ZINC000100761866 488494499 /nfs/dbraw/zinc/49/44/99/488494499.db2.gz ULSBSXZBQJAZEH-JQIJEIRASA-N -1 0 372.425 0.113 50 10 FCCARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)c1 ZINC000019997173 526140879 /nfs/dbraw/zinc/14/08/79/526140879.db2.gz XTQKYRDKBQEKBZ-QINSGFPZSA-N -1 0 374.397 0.084 50 10 FCCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNCCN1CCOCC1 ZINC000102488860 1245302186 /nfs/dbraw/zinc/30/21/86/1245302186.db2.gz RSJZKOUHNXAVGE-QINSGFPZSA-N -1 0 358.398 0.911 50 10 FCCARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCOCC1 ZINC000017139087 487597173 /nfs/dbraw/zinc/59/71/73/487597173.db2.gz YYFXAQCUYLDBEC-KTKRTIGZSA-N -1 0 350.762 0.848 50 10 FCCARM CN1C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C(=O)N(C)C1=O ZINC000019535444 487604509 /nfs/dbraw/zinc/60/45/09/487604509.db2.gz QXYZPGHLBHHCFA-CQSZACIVSA-N -1 0 370.365 0.688 50 10 biogenic FCCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000020623112 487610925 /nfs/dbraw/zinc/61/09/25/487610925.db2.gz GBOAZDATRQVYKG-QVIVLVACSA-N -1 0 365.342 0.193 50 10 FCCARM CC(C)(C)OC(=O)N[C@@H](CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-] ZINC000100751495 488494174 /nfs/dbraw/zinc/49/41/74/488494174.db2.gz OLJZDQDQJCQQFM-JTQLQIEISA-N -1 0 372.374 0.664 50 10 FCCARM COc1ccc(N2CCN(C(=O)Cn3cc(C(=O)[O-])ccc3=O)CC2)cc1 ZINC000098086525 536684375 /nfs/dbraw/zinc/68/43/75/536684375.db2.gz UZJHVZDWJVOTJL-UHFFFAOYSA-N -1 0 371.393 0.904 50 10 FCCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)N1CCCC1 ZINC000006170125 204239629 /nfs/dbraw/zinc/23/96/29/204239629.db2.gz OARNPDZBNVZTOF-UHFFFAOYSA-N -1 0 373.365 0.446 50 10 FCCARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000004845615 206239274 /nfs/dbraw/zinc/23/92/74/206239274.db2.gz OQUISJLLQDJVBA-SECBINFHSA-N -1 0 362.338 0.981 50 10 FCCARM O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000095470954 488484718 /nfs/dbraw/zinc/48/47/18/488484718.db2.gz ZQLUMHZVBQUYLF-UHFFFAOYSA-N -1 0 353.272 0.035 50 10 FCCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000020623115 487611226 /nfs/dbraw/zinc/61/12/26/487611226.db2.gz GBOAZDATRQVYKG-CEXMDJMXSA-N -1 0 365.342 0.193 50 10 FCCARM COc1ccc(N2C(=O)C(=CNN3CCOCC3)C(=O)[N-]C2=S)cc1 ZINC000009046863 536656782 /nfs/dbraw/zinc/65/67/82/536656782.db2.gz BUKHNJPMGRULLD-RAXLEYEMSA-N -1 0 362.411 0.575 50 10 FCCARM NC(=O)COc1ccccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000004599732 207030417 /nfs/dbraw/zinc/03/04/17/207030417.db2.gz ZZKQWNGQJRTBQR-BJMVGYQFSA-N -1 0 352.393 0.837 50 10 FCCARM CC(C)NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000008235657 207224849 /nfs/dbraw/zinc/22/48/49/207224849.db2.gz QLIXIDUJOGWBKL-UHFFFAOYSA-N -1 0 352.372 0.035 50 10 FCCARM O=C1[N-]C(=O)C(=Cc2cc3c(cc2Br)OCCO3)C(=O)N1 ZINC000012420732 487553506 /nfs/dbraw/zinc/55/35/06/487553506.db2.gz CMULHHJKOAMMLE-UHFFFAOYSA-N -1 0 353.128 0.970 50 10 FCCARM CCOc1ccc(N2C(=O)C(=CNNCCO)C(=O)[N-]C2=S)cc1 ZINC000016975922 487595341 /nfs/dbraw/zinc/59/53/41/487595341.db2.gz ZNZIKEBDGKCFGJ-FMIVXFBMSA-N -1 0 350.400 0.644 50 10 FCCARM CN1C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C(=O)NC1=S ZINC000020358720 487610048 /nfs/dbraw/zinc/61/00/48/487610048.db2.gz QCMQWCNUTWQPTG-YKWSONSWSA-N -1 0 372.406 0.510 50 10 FCCARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)NC1=O ZINC000020588458 487611563 /nfs/dbraw/zinc/61/15/63/487611563.db2.gz DIKNXIQNBAZULC-LBPRGKRZSA-N -1 0 358.379 0.168 50 10 FCCARM Cc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)[N-]C1=S ZINC000019997786 487607936 /nfs/dbraw/zinc/60/79/36/487607936.db2.gz SPILQTIEQOCKAG-WYMLVPIESA-N -1 0 374.466 0.548 50 10 FCCARM CCCCCCN1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O ZINC000020025147 520076985 /nfs/dbraw/zinc/07/69/85/520076985.db2.gz DILHFVXQXRVIGZ-YPKPFQOOSA-N -1 0 352.435 0.451 50 10 FCCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O ZINC000019994943 487608133 /nfs/dbraw/zinc/60/81/33/487608133.db2.gz MNDHSHLBMIMXGH-OWBHPGMISA-N -1 0 358.398 0.384 50 10 FCCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C\NN1CCOCC1 ZINC000019994569 487608624 /nfs/dbraw/zinc/60/86/24/487608624.db2.gz ZGCAMQVNVAXQDD-XFXZXTDPSA-N -1 0 350.375 0.294 50 10 FCCARM CC1(C)OC(=O)C(C=Nc2ccc(S(=O)(=O)[N-]C(N)=O)cc2)C(=O)O1 ZINC000101268478 488494522 /nfs/dbraw/zinc/49/45/22/488494522.db2.gz ZPUSACUAJXLYQM-UHFFFAOYSA-N -1 0 369.355 0.176 50 10 FCCARM CC(CO)(CO)NC=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000002288753 535175231 /nfs/dbraw/zinc/17/52/31/535175231.db2.gz XVGHRKKWCIBCIY-ZROIWOOFSA-N -1 0 369.377 0.639 50 10 FCCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000004725166 207041261 /nfs/dbraw/zinc/04/12/61/207041261.db2.gz TXUNSCVBQOUELZ-QMMMGPOBSA-N -1 0 364.379 0.852 50 10 FCCARM O=C1NC(=O)c2cc(-c3ccc(C=C4C(=O)[N-]C(=O)NC4=O)o3)ccc21 ZINC000001187263 487469945 /nfs/dbraw/zinc/46/99/45/487469945.db2.gz SBTHMTCCJMUMQM-UHFFFAOYSA-N -1 0 351.274 0.580 50 10 FCCARM O=C1[N-]C(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)N1 ZINC000002979517 487470508 /nfs/dbraw/zinc/47/05/08/487470508.db2.gz LBYRTWPQECKAJJ-UHFFFAOYSA-N -1 0 370.159 0.628 50 10 FCCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\NN1CCOCC1 ZINC000019949301 487607927 /nfs/dbraw/zinc/60/79/27/487607927.db2.gz HISGZVONQRJJGD-XFXZXTDPSA-N -1 0 366.830 0.808 50 10 FCCARM O=C1[N-]C(=O)C(=Cc2ccc3c(c2Br)OCCO3)C(=O)N1 ZINC000242155965 488459797 /nfs/dbraw/zinc/45/97/97/488459797.db2.gz WUTJCGWESFBCRN-UHFFFAOYSA-N -1 0 353.128 0.970 50 10 FCCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCCO ZINC000019595332 675432822 /nfs/dbraw/zinc/43/28/22/675432822.db2.gz OJLZOERRGLHYOM-FLIBITNWSA-N -1 0 368.187 0.888 50 10 FCCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)c1 ZINC000102412127 1245302244 /nfs/dbraw/zinc/30/22/44/1245302244.db2.gz GTFRIODOKQMPJJ-QINSGFPZSA-N -1 0 358.398 0.384 50 10 FCCARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000100755253 488494495 /nfs/dbraw/zinc/49/44/95/488494495.db2.gz MNMMERKRJHAMMN-FWLQQBITSA-N -1 0 370.365 0.434 50 10 biogenic FCCARM O=C1[N-]C(=O)N(C2CCCCC2)C(=O)C1=CNCCN1CCOCC1 ZINC000020023505 527048399 /nfs/dbraw/zinc/04/83/99/527048399.db2.gz JRKXAIMGVLOUHS-WYMLVPIESA-N -1 0 350.419 0.203 50 10 FCCARM CC(C)(C)OC(=O)N[C@H](CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-] ZINC000100751499 209217034 /nfs/dbraw/zinc/21/70/34/209217034.db2.gz OLJZDQDQJCQQFM-SNVBAGLBSA-N -1 0 372.374 0.664 50 10 FCCARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000005753355 207115031 /nfs/dbraw/zinc/11/50/31/207115031.db2.gz MNMMERKRJHAMMN-BRADTZPFSA-N -1 0 370.365 0.434 50 10 FCCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc1OC ZINC000001202151 487469943 /nfs/dbraw/zinc/46/99/43/487469943.db2.gz ZZUZYUIFCODECY-YRNVUSSQSA-N -1 0 362.338 0.729 50 10 FCCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000019994468 487608102 /nfs/dbraw/zinc/60/81/02/487608102.db2.gz ANSJFHNKIGZIAD-QINSGFPZSA-N -1 0 358.398 0.384 50 10 FCCARM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNN3CCOCC3)C2=O)cc1 ZINC000019995932 211263445 /nfs/dbraw/zinc/26/34/45/211263445.db2.gz ZRFLSYFEJWZZKS-UVTDQMKNSA-N -1 0 360.370 0.835 50 10 FCCARM Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000001148287 210325853 /nfs/dbraw/zinc/32/58/53/210325853.db2.gz JXPUAEGUABUULM-RIYZIHGNSA-N -1 0 360.395 0.922 50 10 FCCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000001184314 210332322 /nfs/dbraw/zinc/33/23/22/210332322.db2.gz MWQMJNDNGPYTHC-UHFFFAOYSA-N -1 0 362.338 0.777 50 10 biogenic FCCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000020025750 487607910 /nfs/dbraw/zinc/60/79/10/487607910.db2.gz KLZIDQSITBCXOB-SSZFMOIBSA-N -1 0 372.425 0.638 50 10 FCCARM O=C([O-])C[C@H](CNC=C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1 ZINC000020592015 211286985 /nfs/dbraw/zinc/28/69/85/211286985.db2.gz HQWLFEBRTUDUBO-SECBINFHSA-N -1 0 367.814 0.903 50 10 FCCARM CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000004351356 487477377 /nfs/dbraw/zinc/47/73/77/487477377.db2.gz XMJJSAGMVFAWLE-UHFFFAOYSA-N -1 0 362.338 0.983 50 10 FCCARM COc1cccc(N2C(=O)C(=CNN3CCOCC3)C(=O)[N-]C2=S)c1 ZINC000009329754 487525152 /nfs/dbraw/zinc/52/51/52/487525152.db2.gz NANGJMJWKSJIBF-JLHYYAGUSA-N -1 0 362.411 0.575 50 10 FCCARM Cc1cccc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)[N-]C2=S)c1 ZINC000019998026 487607877 /nfs/dbraw/zinc/60/78/77/487607877.db2.gz DPPCRGMHYCWCMA-NTCAYCPXSA-N -1 0 374.466 0.548 50 10 FCCARM CC(CO)(CO)NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002286483 535175285 /nfs/dbraw/zinc/17/52/85/535175285.db2.gz ZQTGJSNQYXXWSM-IZZDOVSWSA-N -1 0 353.762 0.140 50 10 FCCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCCN1CCOCC1 ZINC000019997599 487607899 /nfs/dbraw/zinc/60/78/99/487607899.db2.gz LUBHSASGXXGQIV-QXMHVHEDSA-N -1 0 362.361 0.214 50 10 FCCARM COc1ccc(N2CCN(C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)[O-])CC2)cc1 ZINC000426490234 489570876 /nfs/dbraw/zinc/57/08/76/489570876.db2.gz MNYIVYAJQHQTLP-INIZCTEOSA-N -1 0 373.413 0.946 50 10 FCCARM Cc1cccn2c(=O)c(C=C3C(=O)[N-]C(=O)NC3=O)c(N3CCCC3)nc12 ZINC000003176381 210452901 /nfs/dbraw/zinc/45/29/01/210452901.db2.gz YGEOPUXALGORRW-UHFFFAOYSA-N -1 0 367.365 0.353 50 10 FCCARM O=C1[N-]C(=O)C(=CNc2ccc(I)cc2)C(=O)N1 ZINC000075260742 488396146 /nfs/dbraw/zinc/39/61/46/488396146.db2.gz JDNWZTKHKFDVNC-UHFFFAOYSA-N -1 0 357.107 0.953 50 10 FCCARM O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCCN1CCOCC1 ZINC000019994654 527048931 /nfs/dbraw/zinc/04/89/31/527048931.db2.gz ULSBSXZBQJAZEH-PEZBUJJGSA-N -1 0 372.425 0.113 50 10 FCCARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)NC1=O ZINC000020588456 211288595 /nfs/dbraw/zinc/28/85/95/211288595.db2.gz DIKNXIQNBAZULC-GFCCVEGCSA-N -1 0 358.379 0.168 50 10 FCCARM CN1C(=O)C(=CNc2ccccc2NC(=O)CCC(=O)[O-])C(=O)N(C)C1=O ZINC000020057772 220310594 /nfs/dbraw/zinc/31/05/94/220310594.db2.gz RBTBCEQYZGHLOG-UHFFFAOYSA-N -1 0 374.353 0.836 50 10 FCCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100759985 222251617 /nfs/dbraw/zinc/25/16/17/222251617.db2.gz PAHKLOFICQXLBK-FMIVXFBMSA-N -1 0 355.354 0.488 50 10 FCCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC3CC3)C2=O)cc1OC ZINC000101035983 222260194 /nfs/dbraw/zinc/26/01/94/222260194.db2.gz NWMLFLXMATVHML-JLHYYAGUSA-N -1 0 359.382 0.961 50 10 FCCARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765926 222283753 /nfs/dbraw/zinc/28/37/53/222283753.db2.gz GNMPOBVQCFTYMP-AWEZNQCLSA-N -1 0 371.397 0.543 50 10 FCCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)[O-] ZINC000004755244 487479973 /nfs/dbraw/zinc/47/99/73/487479973.db2.gz LCYXGYOIDRNFKP-UHFFFAOYSA-N -1 0 350.352 0.463 50 10 FCCARM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765931 222284228 /nfs/dbraw/zinc/28/42/28/222284228.db2.gz GNMPOBVQCFTYMP-CQSZACIVSA-N -1 0 371.397 0.543 50 10 FCCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)[nH]c2ccccc21 ZINC000002147741 487470279 /nfs/dbraw/zinc/47/02/79/487470279.db2.gz CIELECFUFDHMTQ-LCYFTJDESA-N -1 0 354.366 0.938 50 10 biogenic FCCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNNCCO ZINC000006926381 487500446 /nfs/dbraw/zinc/50/04/46/487500446.db2.gz JIUHRRJOQSDQCC-JXMROGBWSA-N -1 0 369.175 0.843 50 10 FCCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNN1CCOCC1 ZINC000009332026 487525359 /nfs/dbraw/zinc/52/53/59/487525359.db2.gz KNCGMBJHRAANDO-MDZDMXLPSA-N -1 0 350.375 0.705 50 10 FCCARM CN1C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C(=O)NC1=S ZINC000020358722 220324605 /nfs/dbraw/zinc/32/46/05/220324605.db2.gz QCMQWCNUTWQPTG-RUNBWSAHSA-N -1 0 372.406 0.510 50 10 FCCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1 ZINC000100459853 132232807 /nfs/dbraw/zinc/23/28/07/132232807.db2.gz ANSJFHNKIGZIAD-NTCAYCPXSA-N -1 0 358.398 0.384 50 10 FCCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)cc1C ZINC000019358816 487603862 /nfs/dbraw/zinc/60/38/62/487603862.db2.gz CWEDUVSMHUCWSW-VBKFSLOCSA-N -1 0 372.425 0.692 50 10 FCCARM COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000036142715 487799930 /nfs/dbraw/zinc/79/99/30/487799930.db2.gz KZCQVGBNIZXOJL-UHFFFAOYSA-N -1 0 351.340 0.908 50 10 FCCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNCCN1CCOCC1 ZINC000019996003 527048626 /nfs/dbraw/zinc/04/86/26/527048626.db2.gz RSJZKOUHNXAVGE-NTCAYCPXSA-N -1 0 358.398 0.071 50 10 FCCARM O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)N1CCOCC1 ZINC000001160890 219383598 /nfs/dbraw/zinc/38/35/98/219383598.db2.gz ZNKFMGTYJLIMOM-UHFFFAOYSA-N -1 0 359.338 0.514 50 10 FCCARM O=C([O-])CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1 ZINC000003214511 487470716 /nfs/dbraw/zinc/47/07/16/487470716.db2.gz POGNHMHPEPYGAQ-UHFFFAOYSA-N -1 0 370.390 0.939 50 10 FCCARM COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(C)c3[O-])C2=O)cc1 ZINC000017150092 220207522 /nfs/dbraw/zinc/20/75/22/220207522.db2.gz VENPPKPZSIYZPT-WQLSENKSSA-N -1 0 356.338 0.594 50 10 FCCARM COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(C)c3[O-])C2=O)cc1 ZINC000103732224 488503107 /nfs/dbraw/zinc/50/31/07/488503107.db2.gz VENPPKPZSIYZPT-XYOKQWHBSA-N -1 0 356.338 0.594 50 10 FCCARM NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000002542359 219448449 /nfs/dbraw/zinc/44/84/49/219448449.db2.gz LNUUVOYTGLGONO-BJMVGYQFSA-N -1 0 352.393 0.837 50 10 FCCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1c(C)no[n+]1[O-] ZINC000002937031 487470540 /nfs/dbraw/zinc/47/05/40/487470540.db2.gz SIKPAPAVWFRHNE-UHFFFAOYSA-N -1 0 374.309 0.794 50 10 FCCARM O=C1[N-]C(=O)C(=CN=c2[nH]c3ccccc3nc2N2CCCC2)C(=O)N1 ZINC000006585454 487495954 /nfs/dbraw/zinc/49/59/54/487495954.db2.gz MPCOCFWGPWRMTC-UHFFFAOYSA-N -1 0 352.354 0.892 50 10 FCCARM COc1ccccc1N1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S ZINC000008626347 487518839 /nfs/dbraw/zinc/51/88/39/487518839.db2.gz DVKDGMURBXLARX-KHPPLWFESA-N -1 0 362.411 0.575 50 10 FCCARM CN1C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C(=O)N(C)C1=O ZINC000019535441 220269820 /nfs/dbraw/zinc/26/98/20/220269820.db2.gz QXYZPGHLBHHCFA-AWEZNQCLSA-N -1 0 370.365 0.688 50 10 FCCARM COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000004845614 487482049 /nfs/dbraw/zinc/48/20/49/487482049.db2.gz OQUISJLLQDJVBA-VIFPVBQESA-N -1 0 362.338 0.981 50 10 FCCARM COC(=O)c1[nH]c2cccc(OC)c2c1NC=C1C(=O)[N-]C(=O)NC1=O ZINC000009168457 487523533 /nfs/dbraw/zinc/52/35/33/487523533.db2.gz CPONSWDAWTYNCN-UHFFFAOYSA-N -1 0 358.310 0.625 50 10 FCCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNCCN1CCOCC1 ZINC000020025700 487607966 /nfs/dbraw/zinc/60/79/66/487607966.db2.gz HAMFDWAAEAAOPC-WYMLVPIESA-N -1 0 360.439 0.240 50 10 FCCARM COC(=O)Cn1c(=O)cc2[n-]n(-c3nc4ccccc4s3)c(=O)c2c1C ZINC000669458704 493505103 /nfs/dbraw/zinc/50/51/03/493505103.db2.gz FUJGAWCMCAOKJN-UHFFFAOYSA-O -1 0 371.398 0.637 50 10 FCCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCOCC3)C2=O)c1 ZINC000019949967 524534344 /nfs/dbraw/zinc/53/43/44/524534344.db2.gz GTFRIODOKQMPJJ-NTCAYCPXSA-N -1 0 358.398 0.384 50 10 FCCARM CC(CO)(CO)NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100497816 535176075 /nfs/dbraw/zinc/17/60/75/535176075.db2.gz ZQTGJSNQYXXWSM-WDZFZDKYSA-N -1 0 353.762 0.140 50 10 FCCARM O=C([O-])C[C@@H](CNC=C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1 ZINC000020592013 220335496 /nfs/dbraw/zinc/33/54/96/220335496.db2.gz HQWLFEBRTUDUBO-VIFPVBQESA-N -1 0 367.814 0.903 50 10 FCCARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)NC1=O ZINC000101033073 222261123 /nfs/dbraw/zinc/26/11/23/222261123.db2.gz LWMCAVDVOXGDKW-ZDUSSCGKSA-N -1 0 356.338 0.092 50 10 FCCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000002314524 487470262 /nfs/dbraw/zinc/47/02/62/487470262.db2.gz LWMSFFZKKSPGPP-UHFFFAOYSA-N -1 0 370.365 0.994 50 10 FCCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O ZINC000019995146 524534789 /nfs/dbraw/zinc/53/47/89/524534789.db2.gz BSJRGKADJUNXJX-OUKQBFOZSA-N -1 0 374.397 0.084 50 10 FCCARM COc1ccc(CN2C(=O)[N-]C(=O)C(=CNN3CCOCC3)C2=O)cc1 ZINC000017028063 220199494 /nfs/dbraw/zinc/19/94/94/220199494.db2.gz ZRFLSYFEJWZZKS-GXDHUFHOSA-N -1 0 360.370 0.199 50 10 FCCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNC3CC3)C2=O)cc1OC ZINC000005703478 487491166 /nfs/dbraw/zinc/49/11/66/487491166.db2.gz NWMLFLXMATVHML-RAXLEYEMSA-N -1 0 359.382 0.961 50 10 FCCARM O=C([O-])CNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O ZINC000009423611 487525316 /nfs/dbraw/zinc/52/53/16/487525316.db2.gz FZHOBHZEWIBFMB-UHFFFAOYSA-N -1 0 368.345 0.681 50 10 FCCARM CN(C)S(=O)(=O)n1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000013692702 220086968 /nfs/dbraw/zinc/08/69/68/220086968.db2.gz UYRQZPYSQUCYKV-UHFFFAOYSA-N -1 0 362.367 0.886 50 10 FCCARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(C)C1=O ZINC000100755252 222251931 /nfs/dbraw/zinc/25/19/31/222251931.db2.gz MNMMERKRJHAMMN-UQTJOTSZSA-N -1 0 370.365 0.434 50 10 biogenic FCCARM CN1C(=O)C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N(C)C1=O ZINC000002067697 487470164 /nfs/dbraw/zinc/47/01/64/487470164.db2.gz MDNONBXNNHWVDE-UHFFFAOYSA-N -1 0 350.243 0.642 50 10 FCCARM COC(=O)CCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(-c2ccccc2)n1 ZINC000003214520 487470654 /nfs/dbraw/zinc/47/06/54/487470654.db2.gz QAZQOYLAZWRTJP-UHFFFAOYSA-N -1 0 368.349 0.863 50 10 FCCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000004725167 487479966 /nfs/dbraw/zinc/47/99/66/487479966.db2.gz TXUNSCVBQOUELZ-MRVPVSSYSA-N -1 0 364.379 0.852 50 10 FCCARM CCCCCCN1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O ZINC000100795360 488494518 /nfs/dbraw/zinc/49/45/18/488494518.db2.gz DILHFVXQXRVIGZ-BUHFOSPRSA-N -1 0 352.435 0.451 50 10 FCCARM