smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N/N=C/c2c([O-])ccc3ccccc32)cc1[N+](=O)[O-] ZINC000004699170 204065314 /nfs/dbraw/zinc/06/53/14/204065314.db2.gz MCKHATMIKDNXEW-YBFXNURJSA-N -1 3 385.401 3.074 50 30 GGEAHM [O-]c1ccc(Cl)cc1C=NNc1cc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004738150 204071205 /nfs/dbraw/zinc/07/12/05/204071205.db2.gz YPANBEMZRIOUTO-FYJGNVAPSA-N -1 3 386.887 3.482 50 30 GGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(F)cc1 ZINC000004844444 204082240 /nfs/dbraw/zinc/08/22/40/204082240.db2.gz IASZFBVEIXGSES-HNNXBMFYSA-N -1 3 391.196 3.472 50 30 GGEAHM CCCOc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004487894 204047615 /nfs/dbraw/zinc/04/76/15/204047615.db2.gz NANCRJYWCNLOKF-MRXNPFEDSA-N -1 3 395.459 3.053 50 30 GGEAHM O=C1c2ccccc2C(=O)C1=Cc1ccc([O-])c(I)c1 ZINC000004544581 204052360 /nfs/dbraw/zinc/05/23/60/204052360.db2.gz VOZPIGPXPZLZQL-UHFFFAOYSA-N -1 3 376.149 3.459 50 30 GGEAHM Cn1ncc(Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCCC2 ZINC000004646663 204059078 /nfs/dbraw/zinc/05/90/78/204059078.db2.gz HPDDYDMQLYNVFY-UHFFFAOYSA-N -1 3 393.925 3.402 50 30 aggregator GGEAHM CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4[O-])nc3c2[C@H]1c1ccco1 ZINC000005347937 204127227 /nfs/dbraw/zinc/12/72/27/204127227.db2.gz APEFJNLSJKAZDH-KRWDZBQOSA-N -1 3 388.383 3.477 50 30 GGEAHM COc1ccccc1N1CCN(/N=C\c2cc(Br)ccc2[O-])CC1 ZINC000005009156 204102141 /nfs/dbraw/zinc/10/21/41/204102141.db2.gz ASLYWXAFXIRVGU-MOSHPQCFSA-N -1 3 390.281 3.319 50 30 GGEAHM COc1cc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000005614199 204142383 /nfs/dbraw/zinc/14/23/83/204142383.db2.gz TZZACQXEUHDPFP-AWEZNQCLSA-N -1 3 395.253 3.160 50 30 GGEAHM COc1ccc(-n2c(=O)c(/N=C(\C)c3ccccc3)c(C)n2C)c([O-])c1OC ZINC000005677540 204145988 /nfs/dbraw/zinc/14/59/88/204145988.db2.gz JSLARKJTHGHMIX-LPYMAVHISA-N -1 3 381.432 3.348 50 30 GGEAHM Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc2c(c1)C(=O)[N-]C2=O ZINC000006382052 204176285 /nfs/dbraw/zinc/17/62/85/204176285.db2.gz NXYJEWLUELCWMW-YSURURNPSA-N -1 3 395.378 3.007 50 30 GGEAHM Cc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C/c3ccccc3)S2)cc1C ZINC000009012025 204297566 /nfs/dbraw/zinc/29/75/66/204297566.db2.gz KHYXBSCJTCPFIF-KKJJZKEWSA-N -1 3 380.473 3.254 50 30 GGEAHM COc1ccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000022172568 204776600 /nfs/dbraw/zinc/77/66/00/204776600.db2.gz FSVKUFTVQVFXJF-QGZVFWFLSA-N -1 3 390.399 3.126 50 30 GGEAHM CCCn1nnc2cc(-c3cc(-c4ccc([O-])c(O)c4)c(C#N)c(N)n3)ccc21 ZINC000071755030 205293181 /nfs/dbraw/zinc/29/31/81/205293181.db2.gz HOLCVFVSWAOVGE-UHFFFAOYSA-N -1 3 386.415 3.435 50 30 GGEAHM CCCC1(CCC)C(=O)[N-]C(=O)N=C1NCCc1ccc(OC)c(OC)c1 ZINC000000828440 519888940 /nfs/dbraw/zinc/88/89/40/519888940.db2.gz DCNNINQGIDKUOZ-UHFFFAOYSA-N -1 3 375.469 3.071 50 30 biogenic GGEAHM CCCCOC(=O)c1ccc(-n2cc([O-])c(-c3nc4ccccc4[nH]3)c2N)cc1 ZINC000005009286 520722445 /nfs/dbraw/zinc/72/24/45/520722445.db2.gz NKNYGGHPAMHMLF-UHFFFAOYSA-N -1 3 390.443 3.236 50 30 GGEAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F ZINC000100681985 521176341 /nfs/dbraw/zinc/17/63/41/521176341.db2.gz KMDSPZIRLHLQBI-IEEVUCOHSA-N -1 3 396.749 3.145 50 30 GGEAHM COc1cc(/C=N\S(=O)(=O)c2cccs2)cc(Br)c1[O-] ZINC000017863191 522011251 /nfs/dbraw/zinc/01/12/51/522011251.db2.gz OJOAFWPAYNAGSH-AUWJEWJLSA-N -1 3 376.253 3.033 50 30 GGEAHM COc1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085962 522936234 /nfs/dbraw/zinc/93/62/34/522936234.db2.gz CZVXHFGIUBQERJ-HNNXBMFYSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085962 522936240 /nfs/dbraw/zinc/93/62/40/522936240.db2.gz CZVXHFGIUBQERJ-HNNXBMFYSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccccc1NC(=N)Nc1nc(CSc2ccc(C)cc2)cc(=O)[n-]1 ZINC000013125565 524533575 /nfs/dbraw/zinc/53/35/75/524533575.db2.gz OCCMCRFIERZTBE-UHFFFAOYSA-N -1 3 395.488 3.438 50 30 aggregator GGEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000004422719 526322814 /nfs/dbraw/zinc/32/28/14/526322814.db2.gz ASAZOTDFQFJLRD-ZVBGSRNCSA-N -1 3 387.802 3.291 50 30 GGEAHM O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C\c1ccccc1[O-] ZINC000013734549 527136138 /nfs/dbraw/zinc/13/61/38/527136138.db2.gz BEFKDUPNBCHEQH-AQTBWJFISA-N -1 3 392.436 3.216 50 30 GGEAHM O=C(/C=C/c1ccc(F)cc1)c1cccc(I)c(=O)c1[O-] ZINC000019909839 527610543 /nfs/dbraw/zinc/61/05/43/527610543.db2.gz WOMPPHVVEIGWGE-RMKNXTFCSA-N -1 3 396.155 3.392 50 30 GGEAHM O=C([O-])CC1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000013402152 527637788 /nfs/dbraw/zinc/63/77/88/527637788.db2.gz UBMDNGZRWUVUFR-RERSGJRDSA-N -1 3 395.440 3.371 50 30 GGEAHM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1Br ZINC000000813080 564181404 /nfs/dbraw/zinc/18/14/04/564181404.db2.gz PHNVKQWSHKFJDW-UHFFFAOYSA-N -1 3 381.251 3.325 50 30 GGEAHM C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1[O-] ZINC000008391753 570220118 /nfs/dbraw/zinc/22/01/18/570220118.db2.gz NIYRCJGMJGMLQW-NSHDSACASA-N -1 3 387.490 3.413 50 30 GGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ncc[nH]1 ZINC000012348722 570369352 /nfs/dbraw/zinc/36/93/52/570369352.db2.gz AUUKQDPTMSTKNL-MRXNPFEDSA-N -1 3 375.432 3.089 50 30 GGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ncc[nH]1 ZINC000012348729 570369534 /nfs/dbraw/zinc/36/95/34/570369534.db2.gz AUUKQDPTMSTKNL-INIZCTEOSA-N -1 3 375.432 3.089 50 30 GGEAHM N#Cc1ccc(OCc2cccc(C(=O)N3NC=C[C@]3([O-])C(F)(F)F)c2)cc1 ZINC000006828801 570627188 /nfs/dbraw/zinc/62/71/88/570627188.db2.gz RICNOGVUDKCODK-SFHVURJKSA-N -1 3 389.333 3.220 50 30 GGEAHM O=C1CCCC2=C1[C@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018199477 570809366 /nfs/dbraw/zinc/80/93/66/570809366.db2.gz HRAKGWDZMZNVDO-SFHVURJKSA-N -1 3 385.423 3.295 50 30 GGEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000001261098 570951371 /nfs/dbraw/zinc/95/13/71/570951371.db2.gz QDVGNCUXPXBBQD-LJQANCHMSA-N -1 3 380.400 3.143 50 30 GGEAHM O=C1[N-]/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Cl)cc1 ZINC000018208980 570951458 /nfs/dbraw/zinc/95/14/58/570951458.db2.gz SCHMDDMFGJSXSS-GDXCHIGESA-N -1 3 388.836 3.412 50 30 GGEAHM Nc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O ZINC000008767137 1398846156 /nfs/dbraw/zinc/84/61/56/1398846156.db2.gz JATWJDVZDIBCQO-CYBMUJFWSA-N -1 3 376.803 3.171 50 30 GGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccccc1 ZINC000020310647 1399345125 /nfs/dbraw/zinc/34/51/25/1399345125.db2.gz PTBSJPVUSCQWSK-HXUWFJFHSA-N -1 3 394.471 3.312 50 30 GGEAHM Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3ccc([O-])c(O)c3)c12 ZINC000020356428 1399345355 /nfs/dbraw/zinc/34/53/55/1399345355.db2.gz JQFCZTCGYTUPMF-UHFFFAOYSA-N -1 3 375.363 3.400 50 30 GGEAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116726 1410323878 /nfs/dbraw/zinc/32/38/78/1410323878.db2.gz FCBXJOKJNXLPGA-PBHICJAKSA-N -1 3 398.488 3.365 50 30 GGEAHM C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1[O-] ZINC000008391756 206244425 /nfs/dbraw/zinc/24/44/25/206244425.db2.gz NIYRCJGMJGMLQW-LLVKDONJSA-N -1 3 387.490 3.413 50 30 GGEAHM C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1[O-] ZINC000004945547 206229508 /nfs/dbraw/zinc/22/95/08/206229508.db2.gz JWXYQPSTTMKXQS-UHFFFAOYSA-N -1 3 391.456 3.366 50 30 GGEAHM Cn1cc(Cl)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)n1 ZINC000000694739 206318317 /nfs/dbraw/zinc/31/83/17/206318317.db2.gz ALDAOYXDVWQAHJ-UHFFFAOYSA-N -1 3 379.898 3.012 50 30 GGEAHM COc1cc2nc(C)n(/N=C/c3c([O-])ccc4ccccc43)c(=O)c2cc1OC ZINC000001287752 206371366 /nfs/dbraw/zinc/37/13/66/206371366.db2.gz LWDKOIXGJJWQQS-FSJBWODESA-N -1 3 389.411 3.463 50 30 GGEAHM CCOC(=O)[C@@](Cl)([N-]C(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000001650007 206388856 /nfs/dbraw/zinc/38/88/56/206388856.db2.gz YRMNVTUWZMPAIT-LLVKDONJSA-N -1 3 399.621 3.172 50 30 GGEAHM COc1cc(OC)c([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195887 207095237 /nfs/dbraw/zinc/09/52/37/207095237.db2.gz RHEUEAZUUZECJU-INIZCTEOSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1cc(OC)c([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195887 207095240 /nfs/dbraw/zinc/09/52/40/207095240.db2.gz RHEUEAZUUZECJU-INIZCTEOSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000022172570 207248762 /nfs/dbraw/zinc/24/87/62/207248762.db2.gz FSVKUFTVQVFXJF-KRWDZBQOSA-N -1 3 390.399 3.126 50 30 GGEAHM Cc1c(C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)c[n-]c(=O)c1C#N ZINC000072420927 208020397 /nfs/dbraw/zinc/02/03/97/208020397.db2.gz SDRFVPSPOGDTFG-UHFFFAOYSA-N -1 3 379.395 3.003 50 30 GGEAHM COc1cccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c1OC ZINC000085409085 208100187 /nfs/dbraw/zinc/10/01/87/208100187.db2.gz PNIQDYOSEMKYLD-INIZCTEOSA-N -1 3 390.399 3.126 50 30 GGEAHM COc1ccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c1 ZINC000085409062 208100641 /nfs/dbraw/zinc/10/06/41/208100641.db2.gz IWGBJRKZJCEANA-QGZVFWFLSA-N -1 3 390.399 3.126 50 30 GGEAHM COc1cccc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c1OC ZINC000085409091 208100970 /nfs/dbraw/zinc/10/09/70/208100970.db2.gz PNIQDYOSEMKYLD-MRXNPFEDSA-N -1 3 390.399 3.126 50 30 GGEAHM COc1ccc(OC)c([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c1 ZINC000085409045 208101169 /nfs/dbraw/zinc/10/11/69/208101169.db2.gz VCECBJIONXVWGO-QGZVFWFLSA-N -1 3 390.399 3.126 50 30 GGEAHM O=C([O-])CC1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000009137342 221071678 /nfs/dbraw/zinc/07/16/78/221071678.db2.gz UBMDNGZRWUVUFR-YXXLIMOHSA-N -1 3 395.440 3.371 50 30 GGEAHM C#CCN1C(=O)S/C(=C\c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000015010946 518264141 /nfs/dbraw/zinc/26/41/41/518264141.db2.gz ANLYVKGMFZKEJT-WQLSENKSSA-N -1 3 382.235 3.223 50 30 GGEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036357043 518605025 /nfs/dbraw/zinc/60/50/25/518605025.db2.gz FMUSRWZWTUQGOV-HXUWFJFHSA-N -1 3 398.507 3.082 50 30 GGEAHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1C ZINC000007362106 518895805 /nfs/dbraw/zinc/89/58/05/518895805.db2.gz KZTLOCZRFMOEDU-UHFFFAOYSA-N -1 3 388.489 3.094 50 30 GGEAHM CC/C(Cl)=N\OC(=O)N(C)c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1 ZINC000100157218 520185058 /nfs/dbraw/zinc/18/50/58/520185058.db2.gz MDTYFCDFLGRRFZ-HXJASHHUSA-N -1 3 396.749 3.145 50 30 GGEAHM CCOc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccccc1F ZINC000004422739 520641837 /nfs/dbraw/zinc/64/18/37/520641837.db2.gz RVWXVPVXQBIBBF-SSDVNMTOSA-N -1 3 397.410 3.036 50 30 GGEAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F ZINC000100681988 521349452 /nfs/dbraw/zinc/34/94/52/521349452.db2.gz KMDSPZIRLHLQBI-UMXKZIAQSA-N -1 3 396.749 3.145 50 30 GGEAHM COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)cc(Br)c1[O-] ZINC000000952568 521999695 /nfs/dbraw/zinc/99/96/95/521999695.db2.gz XLDHNIKGZWITSU-WOJGMQOQSA-N -1 3 398.278 3.155 50 30 GGEAHM COc1cc(/C=N\N2CCN(c3ccccc3)CC2)cc(Br)c1[O-] ZINC000019835493 522004336 /nfs/dbraw/zinc/00/43/36/522004336.db2.gz XKAVAODDDAYQIL-MOSHPQCFSA-N -1 3 390.281 3.319 50 30 GGEAHM CCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2[O-])cc1 ZINC000017076819 524012045 /nfs/dbraw/zinc/01/20/45/524012045.db2.gz JJXNODGUQUOUDS-ZHZULCJRSA-N -1 3 375.494 3.113 50 30 GGEAHM Cc1c(C)c(=O)oc2cc(OCC(=O)Nc3n[n-]c([C@H]4CCCO4)n3)ccc12 ZINC000095473062 525671929 /nfs/dbraw/zinc/67/19/29/525671929.db2.gz JTUXFSKJSNLEHB-CQSZACIVSA-N -1 3 384.392 3.046 50 30 GGEAHM N#CCCN1CCN([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020719896 526460151 /nfs/dbraw/zinc/46/01/51/526460151.db2.gz BELIAYVNPMLCOJ-QFIPXVFZSA-N -1 3 388.471 3.492 50 30 GGEAHM O=C1[N-]C(=Cc2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000100650943 527039632 /nfs/dbraw/zinc/03/96/32/527039632.db2.gz IJGYTFDJDWWEMP-QOLBCMIVSA-N -1 3 383.245 3.163 50 30 GGEAHM CCOc1cc(/C=N/S(=O)(=O)c2cccs2)cc(Br)c1[O-] ZINC000000952572 564181696 /nfs/dbraw/zinc/18/16/96/564181696.db2.gz FFGGYPZYHJSCQO-OVCLIPMQSA-N -1 3 390.280 3.423 50 30 GGEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1 ZINC000001251930 564185012 /nfs/dbraw/zinc/18/50/12/564185012.db2.gz MGCKCVCOGMSODI-LBPRGKRZSA-N -1 3 379.235 3.395 50 30 GGEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1 ZINC000001251930 564185016 /nfs/dbraw/zinc/18/50/16/564185016.db2.gz MGCKCVCOGMSODI-LBPRGKRZSA-N -1 3 379.235 3.395 50 30 GGEAHM COC(=O)c1ccc(NN=Cc2cc(Br)cc(OC)c2[O-])cc1 ZINC000004647086 564204971 /nfs/dbraw/zinc/20/49/71/564204971.db2.gz RYFZGZSJDGFGNZ-GIJQJNRQSA-N -1 3 379.210 3.396 50 30 GGEAHM COCc1cc(C)nc(N=NCc2cc(Br)ccc2[O-])c1C#N ZINC000004750799 564206121 /nfs/dbraw/zinc/20/61/21/564206121.db2.gz VFSAYDSCQRGDJW-UFWORHAWSA-N -1 3 375.226 3.322 50 30 GGEAHM CN(C)S(=O)(=O)c1csc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)c1 ZINC000006680225 564226326 /nfs/dbraw/zinc/22/63/26/564226326.db2.gz HJKYSDMDCIKFOV-UHFFFAOYSA-N -1 3 395.531 3.063 50 30 GGEAHM CCCOC(=O)CCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000007262435 564234871 /nfs/dbraw/zinc/23/48/71/564234871.db2.gz HJDVYEACJLXNFL-UHFFFAOYSA-N -1 3 379.507 3.045 50 30 GGEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(Br)cc1 ZINC000016739428 564296000 /nfs/dbraw/zinc/29/60/00/564296000.db2.gz UZCLGULHWTXSEK-YRUBURHZSA-N -1 3 378.251 3.206 50 30 GGEAHM O=C(CCCCCCC(=O)Nc1ccc(I)cc1)N[O-] ZINC000049073018 564548350 /nfs/dbraw/zinc/54/83/50/564548350.db2.gz BYVHZKAHBXINPL-UHFFFAOYSA-N -1 3 390.221 3.076 50 30 in-vitro GGEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348533 570368992 /nfs/dbraw/zinc/36/89/92/570368992.db2.gz MMUHEKIIUVJNPQ-AWEZNQCLSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348533 570368996 /nfs/dbraw/zinc/36/89/96/570368996.db2.gz MMUHEKIIUVJNPQ-AWEZNQCLSA-N -1 3 399.447 3.342 50 30 GGEAHM CCCOc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004487893 570378038 /nfs/dbraw/zinc/37/80/38/570378038.db2.gz NANCRJYWCNLOKF-INIZCTEOSA-N -1 3 395.459 3.053 50 30 GGEAHM CC(C)=C1Oc2c(ccc([O-])c2CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000041584751 570410236 /nfs/dbraw/zinc/41/02/36/570410236.db2.gz DTCXQLQILFRBER-CABCVRRESA-N -1 3 392.455 3.042 50 30 biogenic GGEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccccc2F)cc1 ZINC000004870623 570414474 /nfs/dbraw/zinc/41/44/74/570414474.db2.gz JEGAONRLYWHKMC-GOSISDBHSA-N -1 3 383.375 3.491 50 30 GGEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccccc2F)cc1 ZINC000004870623 570414475 /nfs/dbraw/zinc/41/44/75/570414475.db2.gz JEGAONRLYWHKMC-GOSISDBHSA-N -1 3 383.375 3.491 50 30 GGEAHM COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955160 570419813 /nfs/dbraw/zinc/41/98/13/570419813.db2.gz JBYITAOEQJXMLT-LJQANCHMSA-N -1 3 383.400 3.201 50 30 GGEAHM COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955160 570419817 /nfs/dbraw/zinc/41/98/17/570419817.db2.gz JBYITAOEQJXMLT-LJQANCHMSA-N -1 3 383.400 3.201 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1 ZINC000006786577 570591557 /nfs/dbraw/zinc/59/15/57/570591557.db2.gz LJPAAMDCMGVRMC-SFHVURJKSA-N -1 3 387.395 3.268 50 30 GGEAHM N#Cc1ccc(OCc2cccc(C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)c2)cc1 ZINC000006828799 570626892 /nfs/dbraw/zinc/62/68/92/570626892.db2.gz RICNOGVUDKCODK-GOSISDBHSA-N -1 3 389.333 3.220 50 30 GGEAHM Cc1nc([C@H]2C[C@@H](NC(=O)CC3=C(c4ccccc4)CCC3=O)C2)cc(=O)[n-]1 ZINC000253535887 570733721 /nfs/dbraw/zinc/73/37/21/570733721.db2.gz VTDAVVFZOPVRFC-IYBDPMFKSA-N -1 3 377.444 3.060 50 30 GGEAHM N#CC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)CC1 ZINC000091663536 571024236 /nfs/dbraw/zinc/02/42/36/571024236.db2.gz JBHMOXHZNGSEBC-UHFFFAOYSA-N -1 3 391.258 3.043 50 30 GGEAHM CC(C)C[C@@H](C(=O)Nc1nnc(C(F)(F)F)[n-]1)N1Cc2ccccc2C1=O ZINC000095476839 1410314183 /nfs/dbraw/zinc/31/41/83/1410314183.db2.gz YJYCMVOPCNQXJF-LBPRGKRZSA-N -1 3 381.358 3.482 50 30 GGEAHM CC(C)C[C@@H](C(=O)Nc1nc(C(F)(F)F)n[n-]1)N1Cc2ccccc2C1=O ZINC000095476839 1410314190 /nfs/dbraw/zinc/31/41/90/1410314190.db2.gz YJYCMVOPCNQXJF-LBPRGKRZSA-N -1 3 381.358 3.482 50 30 GGEAHM COc1cc(OC)c([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195885 210215967 /nfs/dbraw/zinc/21/59/67/210215967.db2.gz RHEUEAZUUZECJU-MRXNPFEDSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1cc(OC)c([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195885 210215972 /nfs/dbraw/zinc/21/59/72/210215972.db2.gz RHEUEAZUUZECJU-MRXNPFEDSA-N -1 3 399.447 3.342 50 30 GGEAHM COCc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2[O-])c1C#N ZINC000002885212 209396064 /nfs/dbraw/zinc/39/60/64/209396064.db2.gz CFAKIDCBFVEDGP-UHFFFAOYSA-N -1 3 377.853 3.498 50 30 GGEAHM C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1[O-] ZINC000002871333 209393567 /nfs/dbraw/zinc/39/35/67/209393567.db2.gz ZNXSPPXEFIUFNY-UHFFFAOYSA-N -1 3 387.490 3.332 50 30 GGEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1 ZINC000001251931 209317831 /nfs/dbraw/zinc/31/78/31/209317831.db2.gz MGCKCVCOGMSODI-GFCCVEGCSA-N -1 3 379.235 3.395 50 30 GGEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1 ZINC000001251931 209317835 /nfs/dbraw/zinc/31/78/35/209317835.db2.gz MGCKCVCOGMSODI-GFCCVEGCSA-N -1 3 379.235 3.395 50 30 GGEAHM C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1[O-] ZINC000013124705 209163150 /nfs/dbraw/zinc/16/31/50/209163150.db2.gz RZIFQCBFKYQYCX-UHFFFAOYSA-N -1 3 380.473 3.245 50 30 GGEAHM N#Cc1c(N)nc(-c2cc(CN3CCOCC3)cs2)cc1-c1ccc([O-])cc1 ZINC000071745375 211053116 /nfs/dbraw/zinc/05/31/16/211053116.db2.gz HHEBCSMEOROGIX-UHFFFAOYSA-N -1 3 392.484 3.469 50 30 GGEAHM CCSc1ncc(-c2cc(-c3ccc([O-])c(OC)c3)nc(N)c2C#N)cn1 ZINC000067695125 211017348 /nfs/dbraw/zinc/01/73/48/211017348.db2.gz GFXXVECETBBKKR-UHFFFAOYSA-N -1 3 379.445 3.486 50 30 GGEAHM COC(=O)c1ccc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC3)C2=O)cc1 ZINC000037857376 521934244 /nfs/dbraw/zinc/93/42/44/521934244.db2.gz FHBUBKBWIZJUJX-XDHOZWIPSA-N -1 3 379.412 3.391 50 30 GGEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)cc1 ZINC000020624323 521937535 /nfs/dbraw/zinc/93/75/35/521937535.db2.gz FHBUBKBWIZJUJX-UNOMPAQXSA-N -1 3 379.412 3.391 50 30 GGEAHM COc1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085960 522968407 /nfs/dbraw/zinc/96/84/07/522968407.db2.gz CZVXHFGIUBQERJ-OAHLLOKOSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085960 522968414 /nfs/dbraw/zinc/96/84/14/522968414.db2.gz CZVXHFGIUBQERJ-OAHLLOKOSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1 ZINC000102649184 523377686 /nfs/dbraw/zinc/37/76/86/523377686.db2.gz XPUWOTQFIMLFCU-LFVOPCPISA-N -1 3 387.395 3.112 50 30 GGEAHM COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2[O-])cc1OC ZINC000019909825 523400231 /nfs/dbraw/zinc/40/02/31/523400231.db2.gz JYJAITQMASHBJO-ZZXKWVIFSA-N -1 3 391.217 3.428 50 30 GGEAHM CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036366660 523917016 /nfs/dbraw/zinc/91/70/16/523917016.db2.gz HLFDAUAPUYEZDM-HXUWFJFHSA-N -1 3 392.459 3.177 50 30 GGEAHM CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036366659 523920312 /nfs/dbraw/zinc/92/03/12/523920312.db2.gz HLFDAUAPUYEZDM-FQEVSTJZSA-N -1 3 392.459 3.177 50 30 GGEAHM COc1ccc2cc(C=N[N-]c3nnc4c5ccccc5[nH]c4n3)c(=O)[nH]c2c1 ZINC000009344614 525621638 /nfs/dbraw/zinc/62/16/38/525621638.db2.gz VJNQKWNZRYKPGK-UFFVCSGVSA-N -1 3 385.387 3.215 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-] ZINC000085409864 526823953 /nfs/dbraw/zinc/82/39/53/526823953.db2.gz KPNDBNLNLSHMHB-AWEZNQCLSA-N -1 3 397.368 3.427 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102879594 526955170 /nfs/dbraw/zinc/95/51/70/526955170.db2.gz TXXBUOSWWYADDH-SELCWUDQSA-N -1 3 378.359 3.436 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000102898429 526955329 /nfs/dbraw/zinc/95/53/29/526955329.db2.gz ALOBKEYDIARBRO-SELCWUDQSA-N -1 3 378.359 3.436 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000102898430 526955352 /nfs/dbraw/zinc/95/53/52/526955352.db2.gz ALOBKEYDIARBRO-GHNGSUTGSA-N -1 3 378.359 3.436 50 30 GGEAHM O=c1c(C=NC[C@@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100718250 527449816 /nfs/dbraw/zinc/44/98/16/527449816.db2.gz ITCGAWSXFRCAGK-LUKZVCJISA-N -1 3 396.394 3.392 50 30 GGEAHM O=C([O-])CC1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000004278676 527632351 /nfs/dbraw/zinc/63/23/51/527632351.db2.gz UBMDNGZRWUVUFR-BVFAUUTCSA-N -1 3 395.440 3.371 50 30 GGEAHM CNC(=O)N([O-])[C@@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000004795070 564207126 /nfs/dbraw/zinc/20/71/26/564207126.db2.gz ICPPDMHGHUJJGK-UWONZBIMSA-N -1 3 384.552 3.211 50 30 GGEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000006736244 564227130 /nfs/dbraw/zinc/22/71/30/564227130.db2.gz MSCSGGNDKZIRLD-GIJQJNRQSA-N -1 3 389.260 3.323 50 30 GGEAHM Cc1ncc(CO)c(/C=N/N=C\c2c[nH]c3ccc(Br)cc23)c1[O-] ZINC000016192969 564292257 /nfs/dbraw/zinc/29/22/57/564292257.db2.gz VUNPHZMHMCYIOX-OXGXFOOWSA-N -1 3 387.237 3.285 50 30 GGEAHM COC(=O)c1ccc(C(=O)OC)c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000044835838 564474012 /nfs/dbraw/zinc/47/40/12/564474012.db2.gz VIGPHMSPIVETGW-DJKKODMXSA-N -1 3 392.205 3.479 50 30 GGEAHM O=S(=O)([N-]CC#CCOc1cccc(C(F)(F)F)c1)c1cccs1 ZINC000090610482 564870262 /nfs/dbraw/zinc/87/02/62/564870262.db2.gz DLINBWQVCYZFGR-UHFFFAOYSA-N -1 3 375.393 3.128 50 30 GGEAHM Cc1ccc(C)c(C([O-])=Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=O)c1 ZINC000004822008 570289032 /nfs/dbraw/zinc/28/90/32/570289032.db2.gz POMDLOKRJMTKSF-ZSOIEALJSA-N -1 3 382.332 3.251 50 30 GGEAHM COc1cccc(-n2c(SCC(=O)N[O-])nnc2-c2c[nH]c3ccccc32)c1 ZINC000004270230 570793309 /nfs/dbraw/zinc/79/33/09/570793309.db2.gz UOVKUHGYTHTZHL-UHFFFAOYSA-N -1 3 395.444 3.022 50 30 GGEAHM COc1ccccc1-c1nc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)n[n-]1 ZINC000052778672 570817525 /nfs/dbraw/zinc/81/75/25/570817525.db2.gz LHAQPGNAIYDWJS-OAHLLOKOSA-N -1 3 391.431 3.117 50 30 GGEAHM COC(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)cc1 ZINC000009404819 212195331 /nfs/dbraw/zinc/19/53/31/212195331.db2.gz NKFNQYXZTSWAII-UHFFFAOYSA-N -1 3 399.497 3.412 50 30 GGEAHM Nc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O ZINC000008767139 221056716 /nfs/dbraw/zinc/05/67/16/221056716.db2.gz JATWJDVZDIBCQO-ZDUSSCGKSA-N -1 3 376.803 3.171 50 30 GGEAHM O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018199475 221389911 /nfs/dbraw/zinc/38/99/11/221389911.db2.gz HRAKGWDZMZNVDO-GOSISDBHSA-N -1 3 385.423 3.295 50 30 GGEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000018195890 221389919 /nfs/dbraw/zinc/38/99/19/221389919.db2.gz RSGKMRLTZGPSRN-AWEZNQCLSA-N -1 3 385.420 3.039 50 30 GGEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000018195888 221389949 /nfs/dbraw/zinc/38/99/49/221389949.db2.gz RSGKMRLTZGPSRN-CQSZACIVSA-N -1 3 385.420 3.039 50 30 GGEAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116727 222382875 /nfs/dbraw/zinc/38/28/75/222382875.db2.gz FCBXJOKJNXLPGA-YOEHRIQHSA-N -1 3 398.488 3.365 50 30 GGEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000020721699 518604169 /nfs/dbraw/zinc/60/41/69/518604169.db2.gz YEJRUPNKHSVCLE-QGZVFWFLSA-N -1 3 392.297 3.250 50 30 GGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccccc1 ZINC000020310644 520660340 /nfs/dbraw/zinc/66/03/40/520660340.db2.gz PTBSJPVUSCQWSK-FQEVSTJZSA-N -1 3 394.471 3.312 50 30 GGEAHM CN(C)c1nc(=NN=Cc2cc(Cl)ccc2[O-])nc(NCc2ccccc2)[nH]1 ZINC000004199594 522330400 /nfs/dbraw/zinc/33/04/00/522330400.db2.gz BFGLCDBDQDOIFF-WSDLNYQXSA-N -1 3 397.870 3.355 50 30 GGEAHM COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019855058 522880156 /nfs/dbraw/zinc/88/01/56/522880156.db2.gz AWRDPPOFOQSLSL-INIZCTEOSA-N -1 3 377.824 3.195 50 30 biogenic,in-vitro GGEAHM Cc1c(C)c(=O)oc2cc(OCC(=O)Nc3n[n-]c([C@@H]4CCCO4)n3)ccc12 ZINC000095473061 525672413 /nfs/dbraw/zinc/67/24/13/525672413.db2.gz JTUXFSKJSNLEHB-AWEZNQCLSA-N -1 3 384.392 3.046 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-] ZINC000085409861 526824664 /nfs/dbraw/zinc/82/46/64/526824664.db2.gz KPNDBNLNLSHMHB-CQSZACIVSA-N -1 3 397.368 3.427 50 30 GGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102879597 526955158 /nfs/dbraw/zinc/95/51/58/526955158.db2.gz TXXBUOSWWYADDH-GHNGSUTGSA-N -1 3 378.359 3.436 50 30 GGEAHM CNC(=O)N([O-])[C@@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000004795032 564207574 /nfs/dbraw/zinc/20/75/74/564207574.db2.gz UYDOWVVNHQCTFT-TUVHXFJTSA-N -1 3 390.893 3.282 50 30 GGEAHM O=C1[N-]/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc(Cl)c1 ZINC000005006080 570394534 /nfs/dbraw/zinc/39/45/34/570394534.db2.gz YKYTVJZJXKPYGZ-GDXCHIGESA-N -1 3 388.836 3.412 50 30 GGEAHM COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955162 570419754 /nfs/dbraw/zinc/41/97/54/570419754.db2.gz JBYITAOEQJXMLT-IBGZPJMESA-N -1 3 383.400 3.201 50 30 GGEAHM COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955162 570419756 /nfs/dbraw/zinc/41/97/56/570419756.db2.gz JBYITAOEQJXMLT-IBGZPJMESA-N -1 3 383.400 3.201 50 30 GGEAHM CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4[O-])nc3c2[C@@H]1c1ccco1 ZINC000005347939 570562386 /nfs/dbraw/zinc/56/23/86/570562386.db2.gz APEFJNLSJKAZDH-QGZVFWFLSA-N -1 3 388.383 3.477 50 30 GGEAHM CCN(c1ccccc1)c1nc(/C(N)=N\[O-])nc(N(CC)c2ccccc2)n1 ZINC000004623367 570699677 /nfs/dbraw/zinc/69/96/77/570699677.db2.gz QLPRUZBPJYZBRA-UHFFFAOYSA-N -1 3 377.452 3.282 50 30 GGEAHM O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(F)cc1)N[O-] ZINC000004270229 570793484 /nfs/dbraw/zinc/79/34/84/570793484.db2.gz MERURASHTKLQBC-UHFFFAOYSA-N -1 3 383.408 3.152 50 30 GGEAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974069 570985500 /nfs/dbraw/zinc/98/55/00/570985500.db2.gz MSCGHUZGANDZAT-MRXNPFEDSA-N -1 3 379.416 3.008 50 30 GGEAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974079 570985644 /nfs/dbraw/zinc/98/56/44/570985644.db2.gz NWCABWFYSOZQRB-OAHLLOKOSA-N -1 3 380.404 3.187 50 30 GGEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccccc2O)C(=S)SC1(C)C ZINC000004795026 570994021 /nfs/dbraw/zinc/99/40/21/570994021.db2.gz LKEJRQHWIYWHOR-YRIIZNAFSA-N -1 3 396.538 3.365 50 30 GGEAHM COc1cccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\[O-])c1 ZINC000020111742 1399342620 /nfs/dbraw/zinc/34/26/20/1399342620.db2.gz JRQDNYRAOVPLFL-VULIGXMUSA-N -1 3 384.432 3.230 50 30 GGEAHM COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000095478776 1410314763 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-1 3 383.375 3.491 50 30 GGEAHM COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000005668974 204145588 /nfs/dbraw/zinc/14/55/88/204145588.db2.gz WAGVEUNGBJXODD-LJQANCHMSA-N -1 3 383.400 3.201 50 30 GGEAHM COc1cc(-c2cc(-c3cnc(NC(C)C)nc3)c(C#N)c(N)n2)ccc1[O-] ZINC000067871833 205264720 /nfs/dbraw/zinc/26/47/20/205264720.db2.gz DQTJKVAPAMXSIS-UHFFFAOYSA-N -1 3 376.420 3.194 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000102880066 523377922 /nfs/dbraw/zinc/37/79/22/523377922.db2.gz LVHXLFJZCRSAPA-SELCWUDQSA-N -1 3 387.395 3.112 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000102649182 523378437 /nfs/dbraw/zinc/37/84/37/523378437.db2.gz XPUWOTQFIMLFCU-WOOAAIBNSA-N -1 3 387.395 3.112 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000017195192 523570181 /nfs/dbraw/zinc/57/01/81/523570181.db2.gz UFTUQQPSXARYHV-IBGZPJMESA-N -1 3 387.395 3.268 50 30 GGEAHM CN(/N=C/c1ccccc1[O-])c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004387655 523770519 /nfs/dbraw/zinc/77/05/19/523770519.db2.gz GBVLITIYOQOMPZ-CJLVFECKSA-N -1 3 395.511 3.028 50 30 GGEAHM N#CCCN1CCN([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020719900 526461036 /nfs/dbraw/zinc/46/10/36/526461036.db2.gz BELIAYVNPMLCOJ-JOCHJYFZSA-N -1 3 388.471 3.492 50 30 GGEAHM Cc1nn(C)c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)c1Cl ZINC000001003217 564182124 /nfs/dbraw/zinc/18/21/24/564182124.db2.gz HWGPNYSVJMWIQE-UHFFFAOYSA-N -1 3 393.925 3.321 50 30 GGEAHM COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(Br)c1[O-] ZINC000001477301 564185979 /nfs/dbraw/zinc/18/59/79/564185979.db2.gz XKAVAODDDAYQIL-DEDYPNTBSA-N -1 3 390.281 3.319 50 30 GGEAHM Cn1nc(C(=O)[N-]c2sccc2C#N)c(Br)c1C(F)(F)F ZINC000002780158 564190363 /nfs/dbraw/zinc/19/03/63/564190363.db2.gz KOVCBEAFELAJHG-UHFFFAOYSA-N -1 3 379.161 3.387 50 30 GGEAHM C=CCOc1ccc(Br)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000004551382 564204367 /nfs/dbraw/zinc/20/43/67/564204367.db2.gz NPVCRLBFQHAHPM-JYRVWZFOSA-N -1 3 381.251 3.120 50 30 GGEAHM COc1ccc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c1 ZINC000085409065 570225799 /nfs/dbraw/zinc/22/57/99/570225799.db2.gz IWGBJRKZJCEANA-KRWDZBQOSA-N -1 3 390.399 3.126 50 30 GGEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348524 570369085 /nfs/dbraw/zinc/36/90/85/570369085.db2.gz MMUHEKIIUVJNPQ-CQSZACIVSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348524 570369087 /nfs/dbraw/zinc/36/90/87/570369087.db2.gz MMUHEKIIUVJNPQ-CQSZACIVSA-N -1 3 399.447 3.342 50 30 GGEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000012970086 570374592 /nfs/dbraw/zinc/37/45/92/570374592.db2.gz LJPAAMDCMGVRMC-GOSISDBHSA-N -1 3 387.395 3.268 50 30 GGEAHM O=C1c2ccccc2N[C@H](c2ccc(O)cc2O)N1/N=C/c1ccc(O)cc1[O-] ZINC000000849532 570661806 /nfs/dbraw/zinc/66/18/06/570661806.db2.gz VDQJBQRCKSGLNS-OKFCBPFISA-N -1 3 391.383 3.110 50 30 GGEAHM COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000018258199 570812383 /nfs/dbraw/zinc/81/23/83/570812383.db2.gz WAGVEUNGBJXODD-IBGZPJMESA-N -1 3 383.400 3.201 50 30 GGEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1cccc(Cl)c1 ZINC000004749622 570961679 /nfs/dbraw/zinc/96/16/79/570961679.db2.gz XOKYBPIQAAYNGM-UFFVCSGVSA-N -1 3 399.838 3.160 50 30 GGEAHM COC(=O)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCC3)cc1 ZINC000004135010 570962150 /nfs/dbraw/zinc/96/21/50/570962150.db2.gz UCDPWAKJWMJKJJ-UHFFFAOYSA-N -1 3 385.470 3.022 50 30 GGEAHM COc1ccc(OC)c([C@H]2c3c(=O)[n-]c(C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044974059 570985544 /nfs/dbraw/zinc/98/55/44/570985544.db2.gz QWGRDJFTVGEHJB-QGZVFWFLSA-N -1 3 395.459 3.296 50 30 GGEAHM COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000002848498 1398320170 /nfs/dbraw/zinc/32/01/70/1398320170.db2.gz USTWFIZLYYDPCD-UHFFFAOYSA-N -1 3 387.486 3.252 50 30 GGEAHM COc1cccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\[O-])c1 ZINC000004028256 1398377139 /nfs/dbraw/zinc/37/71/39/1398377139.db2.gz JRQDNYRAOVPLFL-DBZAVIBRSA-N -1 3 384.432 3.230 50 30 GGEAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116728 1410323723 /nfs/dbraw/zinc/32/37/23/1410323723.db2.gz FCBXJOKJNXLPGA-RHSMWYFYSA-N -1 3 398.488 3.365 50 30 GGEAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116729 1410323985 /nfs/dbraw/zinc/32/39/85/1410323985.db2.gz FCBXJOKJNXLPGA-WMLDXEAASA-N -1 3 398.488 3.365 50 30 GGEAHM C=CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000004576204 206227655 /nfs/dbraw/zinc/22/76/55/206227655.db2.gz KXCUKJAEPQIDCT-JYRVWZFOSA-N -1 3 381.251 3.120 50 30 GGEAHM C=CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1ccccc1[O-] ZINC000000810892 206249020 /nfs/dbraw/zinc/24/90/20/206249020.db2.gz HONKXBYDBVUFFO-UHFFFAOYSA-N -1 3 387.490 3.332 50 30 GGEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000001261097 206370661 /nfs/dbraw/zinc/37/06/61/206370661.db2.gz QDVGNCUXPXBBQD-IBGZPJMESA-N -1 3 380.400 3.143 50 30 GGEAHM CC/N=C1\S/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)N1CC ZINC000015985666 207069157 /nfs/dbraw/zinc/06/91/57/207069157.db2.gz IGFDMHMHOCBCGD-LVFICAAZSA-N -1 3 385.283 3.475 50 30 GGEAHM CC(C)c1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000018201165 207095258 /nfs/dbraw/zinc/09/52/58/207095258.db2.gz ILGLMCJUDMNNHJ-MRXNPFEDSA-N -1 3 385.423 3.352 50 30 GGEAHM CC(C)c1ccc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000018201163 207095679 /nfs/dbraw/zinc/09/56/79/207095679.db2.gz ILGLMCJUDMNNHJ-INIZCTEOSA-N -1 3 385.423 3.352 50 30 GGEAHM C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1[O-] ZINC000101156438 208386958 /nfs/dbraw/zinc/38/69/58/208386958.db2.gz OTRWFVJWMNHJSJ-UNOMPAQXSA-N -1 3 385.401 3.156 50 30 GGEAHM O=C1[N-]/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc(Cl)c1 ZINC000006057796 220915854 /nfs/dbraw/zinc/91/58/54/220915854.db2.gz YKYTVJZJXKPYGZ-RPJLVFAOSA-N -1 3 388.836 3.412 50 30 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30 GGEAHM COc1ccc([N+](=O)[O-])cc1C=N[N-]c1nnc2c3cccc(C)c3[nH]c2n1 ZINC000033943212 525453290 /nfs/dbraw/zinc/45/32/90/525453290.db2.gz VSLOONXXECZZBX-OCKHKDLRSA-N -1 3 377.364 3.177 50 30 GGEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccccc1OCc1c(F)cccc1Cl ZINC000004422694 526323097 /nfs/dbraw/zinc/32/30/97/526323097.db2.gz ZMMAMASUHVZJJU-ZVBGSRNCSA-N -1 3 387.802 3.291 50 30 GGEAHM CCOC(=O)[C@](Cl)([N-]C(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000002275340 564186391 /nfs/dbraw/zinc/18/63/91/564186391.db2.gz YRMNVTUWZMPAIT-NSHDSACASA-N -1 3 399.621 3.172 50 30 GGEAHM COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000002597723 564188573 /nfs/dbraw/zinc/18/85/73/564188573.db2.gz UAMPEHCHIMFTFT-RQZCQDPDSA-N -1 3 380.267 3.484 50 30 GGEAHM CCn1ncc(Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000002774628 564190609 /nfs/dbraw/zinc/19/06/09/564190609.db2.gz OCBQTEZVAVEULJ-UHFFFAOYSA-N -1 3 393.925 3.495 50 30 GGEAHM N#Cc1c([N-]C(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2 ZINC000004810730 564207329 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