smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)[O-])[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253501069 291531652 /nfs/dbraw/zinc/53/16/52/291531652.db2.gz WLCHQSHZHFLMJH-AMPBMSQNSA-N -2 0 486.693 6.010 40 30 biogenic,in-vitro JKEBRL C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@@]23C)[C@]1(C)CCC(=O)[O-] ZINC000033735372 569632734 /nfs/dbraw/zinc/63/27/34/569632734.db2.gz JGNPDWQZTUZFHK-ADFQMKAXSA-N -2 0 470.694 7.660 40 30 JKEBRL C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@@H](C)CC/C=C(\C)C(=O)[O-])CC[C@@]23C)[C@]1(C)CCC(=O)[O-] ZINC000033735370 569632757 /nfs/dbraw/zinc/63/27/57/569632757.db2.gz JGNPDWQZTUZFHK-AYGWXUORSA-N -2 0 470.694 7.660 40 30 JKEBRL C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@]1(C)CCC(=O)[O-] ZINC000033735373 569632761 /nfs/dbraw/zinc/63/27/61/569632761.db2.gz JGNPDWQZTUZFHK-LXSLTZPHSA-N -2 0 470.694 7.660 40 30 JKEBRL CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC(=O)[O-])S(=O)(=O)[O-] ZINC000100051158 569752055 /nfs/dbraw/zinc/75/20/55/569752055.db2.gz ZZFUNQUTHVLHBV-HXUWFJFHSA-N -2 0 450.638 5.522 40 30 JKEBRL CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927136 569776148 /nfs/dbraw/zinc/77/61/48/569776148.db2.gz FZEMKTPJSRCRJJ-YJKXVVNXSA-N -2 0 482.901 5.230 40 30 JKEBRL C[C@@H]1CCc2cc(F)cc3c([O-])c(CCC4=C([O-])[C@H]5c6c(cc(F)cc6C4=O)CC[C@@H]5C)c(=O)n1c23 ZINC000100968105 569778026 /nfs/dbraw/zinc/77/80/26/569778026.db2.gz PEKRLYBKGACEOS-QUVIJQCPSA-N -2 0 491.534 5.643 40 30 JKEBRL Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502992 569860553 /nfs/dbraw/zinc/86/05/53/569860553.db2.gz GUYGINPVKPBGKF-AUEPDCJTSA-N -2 0 468.263 5.636 40 30 JKEBRL Cc1cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000109503054 569860605 /nfs/dbraw/zinc/86/06/05/569860605.db2.gz PWYHGRGWRWBZCM-AUEPDCJTSA-N -2 0 468.263 5.636 40 30 JKEBRL C=CCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737409 570030731 /nfs/dbraw/zinc/03/07/31/570030731.db2.gz PJFBADYPCQVAGN-DQEYMECFSA-N -2 0 494.595 5.531 40 30 JKEBRL C=CCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737412 570030792 /nfs/dbraw/zinc/03/07/92/570030792.db2.gz PJFBADYPCQVAGN-RPBOFIJWSA-N -2 0 494.595 5.531 40 30 JKEBRL Cc1ccc(C)n1-c1ccc(/N=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1 ZINC000408848067 570054888 /nfs/dbraw/zinc/05/48/88/570054888.db2.gz PGLVQMOEISSOCW-MBTHVWNTSA-N -2 0 455.514 5.649 40 30 JKEBRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)[O-])[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044352451 290669600 /nfs/dbraw/zinc/66/96/00/290669600.db2.gz WLCHQSHZHFLMJH-VILVJDKQSA-N -2 0 486.693 6.010 40 30 biogenic,in-vitro JKEBRL Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059247971 195395944 /nfs/dbraw/zinc/39/59/44/195395944.db2.gz UYRSPKPMRABWIK-JMIUGGIZSA-N -2 0 495.944 5.036 40 30 JKEBRL CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1 ZINC000059249303 195396062 /nfs/dbraw/zinc/39/60/62/195396062.db2.gz TZTKKPNDOXJURI-JFLMPSFJSA-N -2 0 462.502 5.198 40 30 JKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1 ZINC000003087090 524060867 /nfs/dbraw/zinc/06/08/67/524060867.db2.gz HWOHVONTDBGGKW-BHGWPJFGSA-N -2 0 482.290 5.890 40 30 JKEBRL Cc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3[O-])nc2c1 ZINC000003033459 524085679 /nfs/dbraw/zinc/08/56/79/524085679.db2.gz SKUPVTFYBOANCI-YSURURNPSA-N -2 0 457.711 6.381 40 30 JKEBRL CCCCCCCCCCCC(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000103000137 534984209 /nfs/dbraw/zinc/98/42/09/534984209.db2.gz DZLNKXUFBJSIQG-UHFFFAOYSA-N -2 0 455.551 6.735 40 30 JKEBRL CCCCCCCCCCCCCCCCCCSC(=S)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000100934598 569776491 /nfs/dbraw/zinc/77/64/91/569776491.db2.gz IKBJAXDPVOCNRI-UHFFFAOYSA-N -2 0 489.788 7.517 40 30 JKEBRL O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-] ZINC000038182136 569800395 /nfs/dbraw/zinc/80/03/95/569800395.db2.gz ZVXMYUUKGQYZDO-YAXRCOADSA-N -2 0 494.921 5.044 40 30 JKEBRL [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1Br ZINC000109502505 569860620 /nfs/dbraw/zinc/86/06/20/569860620.db2.gz GTPYUCLXSJETSS-PGGKNCGUSA-N -2 0 478.129 6.726 40 30 JKEBRL C=CCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737411 570030736 /nfs/dbraw/zinc/03/07/36/570030736.db2.gz PJFBADYPCQVAGN-LOSJGSFVSA-N -2 0 494.595 5.531 40 30 JKEBRL Cc1cc(/C=N\c2ccc(Br)cc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408854799 570056237 /nfs/dbraw/zinc/05/62/37/570056237.db2.gz BNUYZVKYAALOIT-MYKKPKGFSA-N -2 0 455.308 5.312 40 30 JKEBRL COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])c([O-])cc3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000408918769 570076256 /nfs/dbraw/zinc/07/62/56/570076256.db2.gz OUKVXQSWXWGQCX-CCVNUDIWSA-N -2 0 485.452 5.572 40 30 JKEBRL Cc1c(/N=C2\S/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408943882 570083162 /nfs/dbraw/zinc/08/31/62/570083162.db2.gz ZKCLAYCTGAAIDQ-PARASRRRSA-N -2 0 496.928 5.539 40 30 JKEBRL Cc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408953559 570084568 /nfs/dbraw/zinc/08/45/68/570084568.db2.gz WQBOWBROBLQPAQ-OKCVXOCRSA-N -2 0 478.504 6.654 40 30 JKEBRL CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408961457 570085990 /nfs/dbraw/zinc/08/59/90/570085990.db2.gz MLJLJNJQBCIJSE-HPHYVGLOSA-N -2 0 476.510 5.275 40 30 JKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c([O-])c(Cl)c1 ZINC000409041444 570107620 /nfs/dbraw/zinc/10/76/20/570107620.db2.gz VYESHRUWOPDZNR-UHFFFAOYSA-N -2 0 492.399 5.469 40 30 JKEBRL C[C@H]1CCc2cc(F)cc3c2[C@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709709 130255722 /nfs/dbraw/zinc/25/57/22/130255722.db2.gz PEKRLYBKGACEOS-QIPPXTIRSA-N -2 0 491.534 5.643 40 30 JKEBRL Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000017216778 556242427 /nfs/dbraw/zinc/24/24/27/556242427.db2.gz MMLFXOGJGBIQEQ-DHIJMPFZSA-N -2 0 498.535 5.066 40 30 JKEBRL Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N/[O-] ZINC000017216775 556242432 /nfs/dbraw/zinc/24/24/32/556242432.db2.gz MMLFXOGJGBIQEQ-VYRVZKCGSA-N -2 0 498.535 5.066 40 30 JKEBRL O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc([O-])c([N+](=O)[O-])c4)cc3)cc2)ccc1[O-] ZINC000096310123 569740164 /nfs/dbraw/zinc/74/01/64/569740164.db2.gz WOUAMLNZVPCPHJ-DPCVLPDWSA-N -2 0 482.452 6.082 40 30 JKEBRL O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1ccccc1O ZINC000104117479 569841143 /nfs/dbraw/zinc/84/11/43/569841143.db2.gz BUXWGKGRZZJOEZ-DREHFNEISA-N -2 0 467.590 5.990 40 30 JKEBRL Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000104298104 569844984 /nfs/dbraw/zinc/84/49/84/569844984.db2.gz MMLFXOGJGBIQEQ-XUMQTHPPSA-N -2 0 498.535 5.066 40 30 JKEBRL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000109502562 569860613 /nfs/dbraw/zinc/86/06/13/569860613.db2.gz JPXGDRNCPYGZDS-LSHDLFTRSA-N -2 0 454.236 5.327 40 30 JKEBRL CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408960185 570085546 /nfs/dbraw/zinc/08/55/46/570085546.db2.gz DEJNMZUCEFEIMV-HPHYVGLOSA-N -2 0 476.510 5.275 40 30 JKEBRL CCOC(=O)c1c2c(sc1/N=C\c1ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o1)CCCC2 ZINC000409066702 570116619 /nfs/dbraw/zinc/11/66/19/570116619.db2.gz WOZMWZDACHDBQD-ROTLSHHCSA-N -2 0 467.499 5.211 40 30 JKEBRL CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)sc2C1 ZINC000409199530 570164689 /nfs/dbraw/zinc/16/46/89/570164689.db2.gz DJNSJTGJXDJTHU-XGSJIYHZSA-N -2 0 476.554 6.178 40 30 JKEBRL C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000299817525 570177742 /nfs/dbraw/zinc/17/77/42/570177742.db2.gz GXLUGCOZQDLXAJ-PJNKNEGESA-N -2 0 468.678 7.436 40 30 biogenic,in-vitro JKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3[O-])nc2c1 ZINC000003032427 524060642 /nfs/dbraw/zinc/06/06/42/524060642.db2.gz VLRIZORXOLWMKR-OPEKNORGSA-N -2 0 471.738 6.635 40 30 JKEBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000016311339 527523081 /nfs/dbraw/zinc/52/30/81/527523081.db2.gz LKQLEMHDKLTQAE-WGOQTCKBSA-N -2 0 460.559 5.055 40 30 JKEBRL O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1 ZINC000013476656 555402880 /nfs/dbraw/zinc/40/28/80/555402880.db2.gz FPFTVZKGEYAYJL-LSHDLFTRSA-N -2 0 454.236 5.327 40 30 JKEBRL Cc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059302107 569602764 /nfs/dbraw/zinc/60/27/64/569602764.db2.gz XHVGHYQPBFIXGO-LQKURTRISA-N -2 0 453.498 5.985 40 30 JKEBRL CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)[O-])S(=O)(=O)[O-] ZINC000100051155 569752051 /nfs/dbraw/zinc/75/20/51/569752051.db2.gz ZZFUNQUTHVLHBV-FQEVSTJZSA-N -2 0 450.638 5.522 40 30 JKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000100502844 569762875 /nfs/dbraw/zinc/76/28/75/569762875.db2.gz FWAUCEGRTCUNIK-OPEKNORGSA-N -2 0 471.738 6.635 40 30 JKEBRL [O-]c1c(Br)cc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1Br ZINC000038182133 569800250 /nfs/dbraw/zinc/80/02/50/569800250.db2.gz YUVXGATTXPICQW-BLLMUTORSA-N -2 0 484.369 5.789 40 30 JKEBRL O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1 ZINC000038182138 569800476 /nfs/dbraw/zinc/80/04/76/569800476.db2.gz FCUFHYJNKGVMCI-YAXRCOADSA-N -2 0 494.921 5.044 40 30 JKEBRL Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\[O-] ZINC000104298095 569844936 /nfs/dbraw/zinc/84/49/36/569844936.db2.gz MMLFXOGJGBIQEQ-BQFSFUPHSA-N -2 0 498.535 5.066 40 30 JKEBRL C=CCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408737410 570030787 /nfs/dbraw/zinc/03/07/87/570030787.db2.gz PJFBADYPCQVAGN-JWQCQUIFSA-N -2 0 494.595 5.531 40 30 JKEBRL Cc1c(/N=C2\S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408933097 570080643 /nfs/dbraw/zinc/08/06/43/570080643.db2.gz HKWUNWCHLFCGEH-IZPOVNOESA-N -2 0 476.510 5.194 40 30 JKEBRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3C)N(C)C2=O)o1 ZINC000408960506 570085695 /nfs/dbraw/zinc/08/56/95/570085695.db2.gz GBIPFUHTFQOFNR-UHNDKFMOSA-N -2 0 476.510 5.194 40 30 JKEBRL Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)N1C ZINC000408961809 570086093 /nfs/dbraw/zinc/08/60/93/570086093.db2.gz NZQALQVZVZNFKX-UHNDKFMOSA-N -2 0 476.510 5.194 40 30 JKEBRL C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@]32C)[C@]1(C)CCC(=O)[O-] ZINC000299817526 570177737 /nfs/dbraw/zinc/17/77/37/570177737.db2.gz GXLUGCOZQDLXAJ-SSEWOMRBSA-N -2 0 468.678 7.436 40 30 biogenic,in-vitro JKEBRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)[O-])[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253501071 291531661 /nfs/dbraw/zinc/53/16/61/291531661.db2.gz WLCHQSHZHFLMJH-VUUJNKCNSA-N -2 0 486.693 6.010 40 30 biogenic,in-vitro JKEBRL Cc1ccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4ccc(C)o4)c3)ccc2[O-])o1 ZINC000001445218 553972965 /nfs/dbraw/zinc/97/29/65/553972965.db2.gz IHIDYLLEVZZDRX-BKHCZYBLSA-N -2 0 464.499 5.235 40 30 JKEBRL Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C([O-])=N/[O-])cc1 ZINC000073240866 569704240 /nfs/dbraw/zinc/70/42/40/569704240.db2.gz IFSUDRKRFIOLEE-UHFFFAOYSA-N -2 0 494.232 5.091 40 30 JKEBRL [O-]c1c(Cl)cc(Br)cc1/C=N/c1cc(Br)c([O-])c(Br)c1 ZINC000038182132 569800281 /nfs/dbraw/zinc/80/02/81/569800281.db2.gz LDGUSVOUCICUBI-BLLMUTORSA-N -2 0 484.369 5.789 40 30 JKEBRL O=[N+]([O-])c1ccc([O-])c(/C=N\c2cc(Cl)c(Cl)cc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000104116010 569841109 /nfs/dbraw/zinc/84/11/09/569841109.db2.gz POSRHXIHGXFFEK-JJFYIABZSA-N -2 0 466.302 5.159 40 30 JKEBRL COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502576 569860540 /nfs/dbraw/zinc/86/05/40/569860540.db2.gz OWQQVNKYOYBQQZ-AUEPDCJTSA-N -2 0 484.262 5.336 40 30 JKEBRL CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502984 569860575 /nfs/dbraw/zinc/86/05/75/569860575.db2.gz ODSSZFGJKGVZNV-BHGWPJFGSA-N -2 0 498.289 5.726 40 30 JKEBRL Cc1cc(/C=N\c2ccc(C)cc2Br)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408847470 570054811 /nfs/dbraw/zinc/05/48/11/570054811.db2.gz MRYHLWBRNAOOTD-MYKKPKGFSA-N -2 0 455.308 5.312 40 30 JKEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1[O-] ZINC000409032641 570106090 /nfs/dbraw/zinc/10/60/90/570106090.db2.gz CRJRFDGYRRTLSS-UHFFFAOYSA-N -2 0 492.399 5.469 40 30 JKEBRL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)[O-])[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253501070 291531655 /nfs/dbraw/zinc/53/16/55/291531655.db2.gz WLCHQSHZHFLMJH-HOAGCRITSA-N -2 0 486.693 6.010 40 30 biogenic,in-vitro JKEBRL CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000003032416 524060726 /nfs/dbraw/zinc/06/07/26/524060726.db2.gz HAFBOQCPWDNQRU-BHGWPJFGSA-N -2 0 482.290 5.890 40 30 JKEBRL Cc1cc2nc(-c3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3[O-])oc2c(C)c1 ZINC000003032229 525664834 /nfs/dbraw/zinc/66/48/34/525664834.db2.gz PVQZVZKRQIQBOJ-YSURURNPSA-N -2 0 482.290 5.944 40 30 JKEBRL Cc1cc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3[O-])oc2c(C)c1 ZINC000003032234 525666557 /nfs/dbraw/zinc/66/65/57/525666557.db2.gz YEPZRDHCURIYNJ-KIBLKLHPSA-N -2 0 471.738 6.689 40 30 JKEBRL O=C1C(=O)C(C(c2ccc(Cl)cc2)C2=C([O-])c3ccccc3C(=O)C2=O)=C([O-])c2ccccc21 ZINC000001707218 553984088 /nfs/dbraw/zinc/98/40/88/553984088.db2.gz VCKXZWWZOWEZJW-UHFFFAOYSA-N -2 0 470.864 5.206 40 30 in-vitro JKEBRL O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cl)c(Cl)cc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000001717316 553984670 /nfs/dbraw/zinc/98/46/70/553984670.db2.gz POSRHXIHGXFFEK-SSDVNMTOSA-N -2 0 466.302 5.159 40 30 JKEBRL C/C(=N\c1cccc2ccc(S(=O)(=O)[O-])cc21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643618 569766071 /nfs/dbraw/zinc/76/60/71/569766071.db2.gz DINJJKQRFFUKEM-OGLMXYFKSA-N -2 0 484.533 5.237 40 30 JKEBRL CCCCCCCCCCCCCCCCSC(=S)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000100932722 569776298 /nfs/dbraw/zinc/77/62/98/569776298.db2.gz GNSVNSGZRBRSMT-UHFFFAOYSA-N -2 0 461.734 6.737 40 30 JKEBRL C=CCOC1=CC[C@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000408737092 570030618 /nfs/dbraw/zinc/03/06/18/570030618.db2.gz IHFPMGRZAJYBOH-JOCHJYFZSA-N -2 0 494.595 5.881 40 30 JKEBRL Cc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408846400 570054573 /nfs/dbraw/zinc/05/45/73/570054573.db2.gz KFMDZTYNFGZOFG-OGLMXYFKSA-N -2 0 453.498 5.663 40 30 JKEBRL C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@@]32C)[C@]1(C)CCC(=O)[O-] ZINC000299817523 570177704 /nfs/dbraw/zinc/17/77/04/570177704.db2.gz GXLUGCOZQDLXAJ-MPAIBAOESA-N -2 0 468.678 7.436 40 30 biogenic,in-vitro JKEBRL Cc1cc(/C(c2c(Cl)cccc2Cl)=C2\C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O ZINC000004556890 194392276 /nfs/dbraw/zinc/39/22/76/194392276.db2.gz IRQJHUBPRAPSRP-AQTBWJFISA-N -2 0 459.281 5.048 40 30 JKEBRL C[C@H]1CCc2cc(F)cc3c2[C@@H]1C([O-])=C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)C3=O ZINC000102709703 130255693 /nfs/dbraw/zinc/25/56/93/130255693.db2.gz PEKRLYBKGACEOS-ZDODERHWSA-N -2 0 491.534 5.643 40 30 JKEBRL Cc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000017167014 526090357 /nfs/dbraw/zinc/09/03/57/526090357.db2.gz VESBRLWXQGRPDG-JAIQZWGSSA-N -2 0 495.944 5.036 40 30 JKEBRL Cc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000008927127 554824513 /nfs/dbraw/zinc/82/45/13/554824513.db2.gz LDPKJWKFISRFBI-AUEPDCJTSA-N -2 0 468.263 5.636 40 30 JKEBRL CCCCCCCCCCCCCCOC(=S)SCC(=O)N(CCC(=O)[O-])CCC(=O)[O-] ZINC000100934590 569776474 /nfs/dbraw/zinc/77/64/74/569776474.db2.gz IXCQREQSJYXAJH-UHFFFAOYSA-N -2 0 491.716 5.500 40 30 JKEBRL O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502538 569860587 /nfs/dbraw/zinc/86/05/87/569860587.db2.gz GOPJHWWNSBNMAN-LSHDLFTRSA-N -2 0 454.236 5.327 40 30 JKEBRL C=CCOC1=CC[C@@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)C=C1 ZINC000408737093 570030703 /nfs/dbraw/zinc/03/07/03/570030703.db2.gz IHFPMGRZAJYBOH-QFIPXVFZSA-N -2 0 494.595 5.881 40 30 JKEBRL Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000408852893 570055881 /nfs/dbraw/zinc/05/58/81/570055881.db2.gz JNWMHVMKRWNCKR-VTNSRFBWSA-N -2 0 496.607 6.709 40 30 JKEBRL C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@H]3C(=C)[C@H]([C@H](C)CC/C=C(\C)C(=O)[O-])CC[C@@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000299817524 570177707 /nfs/dbraw/zinc/17/77/07/570177707.db2.gz GXLUGCOZQDLXAJ-NWQOWXNZSA-N -2 0 468.678 7.436 40 30 biogenic,in-vitro JKEBRL COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)cc2)cc1 ZINC000059247964 195395775 /nfs/dbraw/zinc/39/57/75/195395775.db2.gz KPDFVAOMJBBDRQ-MUFRIFMGSA-N -2 0 484.508 6.042 40 30 JKEBRL Cc1cc(/C=N/c2ccc(Br)c(C)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059249582 195396180 /nfs/dbraw/zinc/39/61/80/195396180.db2.gz JKQJGZJYNHJKIM-BHGWPJFGSA-N -2 0 455.308 5.312 40 30 JKEBRL Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059249007 195396200 /nfs/dbraw/zinc/39/62/00/195396200.db2.gz SNQLDSNBRAVVET-YSURURNPSA-N -2 0 475.726 5.657 40 30 JKEBRL C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000006040344 554500972 /nfs/dbraw/zinc/50/09/72/554500972.db2.gz KVAQLXUMUVEKGR-SMFZDKLCSA-N -2 0 498.704 6.797 40 30 biogenic,in-vitro JKEBRL Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3[O-])nc2c1 ZINC000013475887 555402831 /nfs/dbraw/zinc/40/28/31/555402831.db2.gz WBYOOLPZNMQCAQ-YSURURNPSA-N -2 0 457.711 6.381 40 30 JKEBRL C=C(C)[C@H]1CC[C@H]2C(=CC[C@]3(C)[C@H]([C@@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@]1(C)CCC(=O)[O-] ZINC000033735371 569632797 /nfs/dbraw/zinc/63/27/97/569632797.db2.gz JGNPDWQZTUZFHK-LKGBYGSWSA-N -2 0 470.694 7.660 40 30 JKEBRL O=C([O-])c1ccc(C(=O)[O-])c(C(C(F)(F)F)C(F)(F)F)c1C(C(F)(F)F)C(F)(F)F ZINC000100502027 569762703 /nfs/dbraw/zinc/76/27/03/569762703.db2.gz CKYUBJLGGPPTOD-UHFFFAOYSA-N -2 0 466.174 5.499 40 30 JKEBRL CCCCCCCCCC(=O)N(CCN(CC(=O)[O-])C(=O)CCCCCCCCC)CC(=O)[O-] ZINC000100955035 569777898 /nfs/dbraw/zinc/77/78/98/569777898.db2.gz MYRPVEJQRJBFTE-UHFFFAOYSA-N -2 0 484.678 5.094 40 30 JKEBRL C[C@@H]1CCc2cc(F)cc3c([O-])c(CCC4=C([O-])[C@@H]5c6c(cc(F)cc6C4=O)CC[C@@H]5C)c(=O)n1c23 ZINC000100968114 569777977 /nfs/dbraw/zinc/77/79/77/569777977.db2.gz PEKRLYBKGACEOS-UDFDBXRZSA-N -2 0 491.534 5.643 40 30 JKEBRL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1NC(=O)/C(=N\[O-])C(C)=O ZINC000104099474 569840930 /nfs/dbraw/zinc/84/09/30/569840930.db2.gz ASXGRCMWPQIYQX-GNVQSUKOSA-N -2 0 490.641 6.603 40 30 JKEBRL O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1ccccc1O ZINC000104117474 569841214 /nfs/dbraw/zinc/84/12/14/569841214.db2.gz BUXWGKGRZZJOEZ-IKVSSSITSA-N -2 0 467.590 5.990 40 30 JKEBRL O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1[O-] ZINC000109502546 569860567 /nfs/dbraw/zinc/86/05/67/569860567.db2.gz FXNPLPVUYCCJLK-NUGSKGIGSA-N -2 0 488.681 5.981 40 30 JKEBRL Cc1c(/N=C2\S/C(=C\c3cc(Cl)cc(Br)c3[O-])C(=O)N2C)cccc1C(=O)[O-] ZINC000408934160 570080909 /nfs/dbraw/zinc/08/09/09/570080909.db2.gz LKYVJPGHMGCBDR-XRWUWRESSA-N -2 0 481.755 5.049 40 30 JKEBRL Cc1c(/N=C2\S/C(=C\c3cc(Cl)c([O-])c(Br)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408934677 570081146 /nfs/dbraw/zinc/08/11/46/570081146.db2.gz MEFNDRRWSBDBOP-FYTCVGLNSA-N -2 0 481.755 5.049 40 30 JKEBRL Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)N1C ZINC000408962151 570086372 /nfs/dbraw/zinc/08/63/72/570086372.db2.gz QKEOYFYRUZCPJY-UHNDKFMOSA-N -2 0 476.510 5.194 40 30 JKEBRL