smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CN1C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)SC1=S ZINC000001083659 194020712 /nfs/dbraw/zinc/02/07/12/194020712.db2.gz VALFODVLNARNTJ-BAQGIRSFSA-N -2 0 453.133 3.203 50 10 JGCARL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002891794 194167881 /nfs/dbraw/zinc/16/78/81/194167881.db2.gz NCUORUYWMBAJAU-CLXYIWAZSA-N -2 0 468.531 3.385 50 10 JGCARL O=C([O-])CN1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])SC1=S ZINC000003213171 194240043 /nfs/dbraw/zinc/24/00/43/194240043.db2.gz ZEQADERYHZQEIW-KRXBUXKQSA-N -2 0 453.133 3.203 50 10 JGCARL COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1[O-] ZINC000009259620 522972160 /nfs/dbraw/zinc/97/21/60/522972160.db2.gz WZKOPJLNIFERRZ-QPEQYQDCSA-N -2 0 476.239 3.046 50 10 JGCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1 ZINC000033449127 524392799 /nfs/dbraw/zinc/39/27/99/524392799.db2.gz QXVKCSAOYFBFKT-DHDCSXOGSA-N -2 0 475.251 3.428 50 10 JGCARL C[C@H](Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000002978676 554416313 /nfs/dbraw/zinc/41/63/13/554416313.db2.gz RFCJEERFGJFOOE-UJFYRASASA-N -2 0 475.320 3.132 50 10 JGCARL CCOc1cccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)[N-]C2=S)c1 ZINC000009762569 555487773 /nfs/dbraw/zinc/48/77/73/555487773.db2.gz PBUJGKIUFUWCAH-XSFVSMFZSA-N -2 0 461.499 3.406 50 10 JGCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000013785662 555618413 /nfs/dbraw/zinc/61/84/13/555618413.db2.gz YXFKWUIOHHHAPY-ZSOIEALJSA-N -2 0 475.251 3.428 50 10 JGCARL COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1[O-] ZINC000022147483 555881886 /nfs/dbraw/zinc/88/18/86/555881886.db2.gz WZKOPJLNIFERRZ-NTUHNPAUSA-N -2 0 476.239 3.046 50 10 JGCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000013073933 556274305 /nfs/dbraw/zinc/27/43/05/556274305.db2.gz DNFQJBLELQWDQU-NCPSJORJSA-N -2 0 462.461 3.374 50 10 JGCARL CC1=NN(c2ccc(C(N)=O)cc2)C(=O)/C1=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000111479173 569861020 /nfs/dbraw/zinc/86/10/20/569861020.db2.gz COZKGGDKVBJWGS-YBFXNURJSA-N -2 0 459.414 3.248 50 10 JGCARL CC1=CC(=NNc2c(O)c3c(N)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])C=CC1=O ZINC000254868307 570106397 /nfs/dbraw/zinc/10/63/97/570106397.db2.gz CZHGAMWGHXFLPX-UHFFFAOYSA-N -2 0 453.454 3.050 50 10 JGCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000002909498 194168880 /nfs/dbraw/zinc/16/88/80/194168880.db2.gz RHRFEDBJTYEDJV-WOJGMQOQSA-N -2 0 452.463 3.339 50 10 JGCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000003004653 194200419 /nfs/dbraw/zinc/20/04/19/194200419.db2.gz WWUJZDXFMPDQNS-OXFWXOROSA-N -2 0 460.895 3.032 50 10 JGCARL O=[N+]([O-])c1ccc(N=Nc2c(O)c3ccc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])c([N+](=O)[O-])c1 ZINC000004217277 194385095 /nfs/dbraw/zinc/38/50/95/194385095.db2.gz AYCFJUKXFTYTGH-ISLYRVAYSA-N -2 0 498.407 3.271 50 10 in-man JGCARL O=C([O-])c1ccccc1NN=C1C(=O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21 ZINC000004428469 194390096 /nfs/dbraw/zinc/39/00/96/194390096.db2.gz OJWUCETZRVOXJF-VHEBQXMUSA-N -3 0 452.422 3.152 50 10 JGCARL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(/N=N/c4ccc(C(=O)[O-])cc4)CC3)cc21 ZINC000072434014 523347564 /nfs/dbraw/zinc/34/75/64/523347564.db2.gz HLCPTADXIDJHNG-OCEACIFDSA-N -2 0 467.457 3.378 50 10 JGCARL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cccc3ccccc32)C1=O ZINC000020479278 526304974 /nfs/dbraw/zinc/30/49/74/526304974.db2.gz ZTJZKQXALGIUSZ-CURYZJDOSA-N -2 0 468.469 3.073 50 10 JGCARL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000002261364 554122116 /nfs/dbraw/zinc/12/21/16/554122116.db2.gz GHNYOVLNKHOFER-NTUHNPAUSA-N -2 0 495.738 3.397 50 10 JGCARL COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000002899414 554409999 /nfs/dbraw/zinc/40/99/99/554409999.db2.gz SWBZRGKECZVZGH-AWNIVKPZSA-N -2 0 481.313 3.297 50 10 JGCARL CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OCC)c3)C(=O)[N-]C2=S)cc1 ZINC000006508347 554548112 /nfs/dbraw/zinc/54/81/12/554548112.db2.gz VNXULTMADYZUBU-HIXWQLQUSA-N -2 0 484.530 3.167 50 10 JGCARL COc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000006645197 554557466 /nfs/dbraw/zinc/55/74/66/554557466.db2.gz SWBZRGKECZVZGH-MLPAPPSSSA-N -2 0 481.313 3.297 50 10 JGCARL COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000013575807 555514689 /nfs/dbraw/zinc/51/46/89/555514689.db2.gz FVCINIZVFKPCGV-ZHZULCJRSA-N -2 0 478.534 3.313 50 10 JGCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000012359025 555956586 /nfs/dbraw/zinc/95/65/86/555956586.db2.gz RQKNGEZEUZYGQS-UHFFFAOYSA-N -2 0 453.410 3.362 50 10 JGCARL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002891792 194167918 /nfs/dbraw/zinc/16/79/18/194167918.db2.gz NCUORUYWMBAJAU-LZNAANCOSA-N -2 0 468.531 3.385 50 10 JGCARL COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OCC(=O)[O-] ZINC000033291087 521946127 /nfs/dbraw/zinc/94/61/27/521946127.db2.gz VCYWFTGEWRBPIM-VIZOYTHASA-N -2 0 489.278 3.425 50 10 JGCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000016226125 521946506 /nfs/dbraw/zinc/94/65/06/521946506.db2.gz MSRXLWKTHOJBTA-AWNIVKPZSA-N -2 0 475.797 3.227 50 10 JGCARL Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000002883632 524916548 /nfs/dbraw/zinc/91/65/48/524916548.db2.gz WEFFDPQYQUUNHT-RIYZIHGNSA-N -2 0 475.320 3.052 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000033456109 527617889 /nfs/dbraw/zinc/61/78/89/527617889.db2.gz OMUVOGABBMBVOA-MLPAPPSSSA-N -2 0 490.222 3.327 50 10 JGCARL O=C([O-])COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000020166466 555677346 /nfs/dbraw/zinc/67/73/46/555677346.db2.gz DBKXUCKOKVHLLG-VGOFMYFVSA-N -2 0 490.222 3.327 50 10 JGCARL O=C([O-])Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000017249007 556247585 /nfs/dbraw/zinc/24/75/85/556247585.db2.gz SJTVLGXPTNFDDF-PXNMLYILSA-N -2 0 468.263 3.359 50 10 JGCARL O=C([O-])c1cccc(S(=O)(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000008439340 569589920 /nfs/dbraw/zinc/58/99/20/569589920.db2.gz MNRIIDRHUGBKAH-UHFFFAOYSA-N -2 0 451.092 3.416 50 10 JGCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000002784805 554343864 /nfs/dbraw/zinc/34/38/64/554343864.db2.gz AETNDOWLBPFKLN-VIZOYTHASA-N -2 0 458.854 3.095 50 10 JGCARL CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000002883970 554405297 /nfs/dbraw/zinc/40/52/97/554405297.db2.gz FSKQIVCGNJSIHC-OQLLNIDSSA-N -2 0 489.347 3.306 50 10 JGCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1 ZINC000009260061 555034397 /nfs/dbraw/zinc/03/43/97/555034397.db2.gz JMYCAFSTHBQMFW-YBEGLDIGSA-N -2 0 473.279 3.141 50 10 JGCARL O=C([O-])c1ccc(N2C(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)[N-]C2=S)cc1 ZINC000009323539 555096777 /nfs/dbraw/zinc/09/67/77/555096777.db2.gz YSAGLANGOJTLML-CHHVJCJISA-N -2 0 470.304 3.460 50 10 JGCARL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000020149321 555665108 /nfs/dbraw/zinc/66/51/08/555665108.db2.gz ORACNFSFKCAQQN-VGOFMYFVSA-N -2 0 488.836 3.105 50 10 JGCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000012363384 555958849 /nfs/dbraw/zinc/95/88/49/555958849.db2.gz FZVYSHDEMGTZAJ-WEVVVXLNSA-N -2 0 468.274 3.447 50 10 JGCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149928 569754109 /nfs/dbraw/zinc/75/41/09/569754109.db2.gz LHBFCERPQKIWCE-KTZOAPACSA-N -2 0 483.347 3.162 50 10 JGCARL COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2NC(C)=O)C=C1S(=O)(=O)[O-] ZINC000257354961 570153343 /nfs/dbraw/zinc/15/33/43/570153343.db2.gz GWWYFEYLWLUZFT-UHFFFAOYSA-N -2 0 495.491 3.421 50 10 JGCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)c1 ZINC000002946994 194176403 /nfs/dbraw/zinc/17/64/03/194176403.db2.gz GPSLJTONNUCHHO-CXUHLZMHSA-N -2 0 473.279 3.196 50 10 JGCARL Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[O-])c3ncnc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003146924 194232149 /nfs/dbraw/zinc/23/21/49/194232149.db2.gz GCZPYEWNPYTMFJ-UHFFFAOYSA-N -2 0 481.511 3.197 50 10 JGCARL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000013546430 555490024 /nfs/dbraw/zinc/49/00/24/555490024.db2.gz BEAGOWNNNFNFSP-VZUCSPMQSA-N -2 0 466.631 3.383 50 10 JGCARL CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000013662081 555556630 /nfs/dbraw/zinc/55/66/30/555556630.db2.gz YMGAZZXHMLAKGP-DZBQEORWSA-N -2 0 452.463 3.339 50 10 JGCARL COc1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077791 556329022 /nfs/dbraw/zinc/32/90/22/556329022.db2.gz CTFMNRHLOBUVBK-UHFFFAOYSA-N -2 0 492.560 3.007 50 10 JGCARL CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)[O-] ZINC000101536248 569801325 /nfs/dbraw/zinc/80/13/25/569801325.db2.gz HVKKPBYRSZFOAT-SXGWCWSVSA-N -2 0 459.252 3.417 50 10 JGCARL Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000254849024 570106434 /nfs/dbraw/zinc/10/64/34/570106434.db2.gz MDKRPZMPLVUDHH-UHFFFAOYSA-N -3 0 472.888 3.449 50 10 JGCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OCC)c3)C2=O)cc1 ZINC000016246962 521037499 /nfs/dbraw/zinc/03/74/99/521037499.db2.gz AGLXRXHIUKBHBW-BOPFTXTBSA-N -2 0 454.435 3.454 50 10 JGCARL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])c(OCC)c3)C2=O)c1 ZINC000009259629 521382780 /nfs/dbraw/zinc/38/27/80/521382780.db2.gz TZCZYEMKILXHCU-DZBQEORWSA-N -2 0 468.462 3.002 50 10 JGCARL Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000012414293 525742254 /nfs/dbraw/zinc/74/22/54/525742254.db2.gz VGHNWSDUVHFRBQ-XKBFBRDOSA-N -2 0 462.461 3.292 50 10 JGCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2)cc1 ZINC000009259808 526368882 /nfs/dbraw/zinc/36/88/82/526368882.db2.gz RJAXMPLNHONVPV-RGVLZGJSSA-N -2 0 486.436 3.359 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000016226138 527616631 /nfs/dbraw/zinc/61/66/31/527616631.db2.gz RBQNQJQTKKRYCK-NTUHNPAUSA-N -2 0 461.224 3.125 50 10 JGCARL COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OCC(=O)[O-] ZINC000008443992 554593452 /nfs/dbraw/zinc/59/34/52/554593452.db2.gz VCYWFTGEWRBPIM-CHHVJCJISA-N -2 0 489.278 3.425 50 10 JGCARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 ZINC000008746744 554650051 /nfs/dbraw/zinc/65/00/51/554650051.db2.gz VQWKJYPOKYYISP-CQSZACIVSA-N -2 0 464.565 3.035 50 10 JGCARL O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000009311452 555087754 /nfs/dbraw/zinc/08/77/54/555087754.db2.gz ONMVHFAUIFXUBN-QPEQYQDCSA-N -2 0 495.738 3.397 50 10 JGCARL CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000013896468 555643657 /nfs/dbraw/zinc/64/36/57/555643657.db2.gz RFIONZYEDDAUQT-UNOMPAQXSA-N -2 0 499.932 3.195 50 10 JGCARL CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3CC)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000012363643 555958923 /nfs/dbraw/zinc/95/89/23/555958923.db2.gz JSXMJFPMOCAMOT-MTOJCTJASA-N -2 0 468.531 3.331 50 10 JGCARL COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694900 556154032 /nfs/dbraw/zinc/15/40/32/556154032.db2.gz SFPAANQKBZDLSG-BPKVKKHESA-N -2 0 492.487 3.383 50 10 JGCARL O=C([O-])Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000017250036 556247941 /nfs/dbraw/zinc/24/79/41/556247941.db2.gz LWLHLLRWLCOLHF-SXGWCWSVSA-N -2 0 468.263 3.359 50 10 JGCARL COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077502 556328955 /nfs/dbraw/zinc/32/89/55/556328955.db2.gz XDZBSVFTGRHLKU-UHFFFAOYSA-N -2 0 476.561 3.302 50 10 JGCARL O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221200 569738649 /nfs/dbraw/zinc/73/86/49/569738649.db2.gz VQBDICKRXOZSAK-CYBMUJFWSA-N -2 0 476.393 3.422 50 10 biogenic JGCARL CC(=O)Nc1ccc(NN=C2C(=O)c3ccc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1 ZINC000257347240 570152083 /nfs/dbraw/zinc/15/20/83/570152083.db2.gz BCHLQGHKTNGLNI-UHFFFAOYSA-N -2 0 465.465 3.413 50 10 JGCARL O=C([O-])c1ccccc1NN=C1C(=O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21 ZINC000257347650 570152167 /nfs/dbraw/zinc/15/21/67/570152167.db2.gz OJWUCETZRVOXJF-UHFFFAOYSA-N -3 0 452.422 3.152 50 10 JGCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002277661 194159073 /nfs/dbraw/zinc/15/90/73/194159073.db2.gz AAYFBVCMIGADEC-GRRFOWRYSA-N -2 0 462.461 3.374 50 10 JGCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000003463124 194330711 /nfs/dbraw/zinc/33/07/11/194330711.db2.gz BVKMFBLZEPCEHG-OVCLIPMQSA-N -2 0 458.854 3.041 50 10 JGCARL Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000009884774 195013779 /nfs/dbraw/zinc/01/37/79/195013779.db2.gz VGHNWSDUVHFRBQ-BKNIFWKGSA-N -2 0 462.461 3.292 50 10 JGCARL O=C1c2c(cccc2S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000004416134 527345732 /nfs/dbraw/zinc/34/57/32/527345732.db2.gz BKUZYERIGBKFLS-ISLYRVAYSA-N -2 0 453.410 3.362 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000016225961 527615896 /nfs/dbraw/zinc/61/58/96/527615896.db2.gz JOYFDIFFXWCURN-NTUHNPAUSA-N -2 0 490.222 3.327 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000033306873 527617555 /nfs/dbraw/zinc/61/75/55/527617555.db2.gz RBQNQJQTKKRYCK-QPEQYQDCSA-N -2 0 461.224 3.125 50 10 JGCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)ccc1Br ZINC000002269006 554125913 /nfs/dbraw/zinc/12/59/13/554125913.db2.gz NPQKLNZXFAOXCB-CXUHLZMHSA-N -2 0 482.290 3.463 50 10 JGCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002277660 554129761 /nfs/dbraw/zinc/12/97/61/554129761.db2.gz AAYFBVCMIGADEC-NCPSJORJSA-N -2 0 462.461 3.374 50 10 JGCARL O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2)c1 ZINC000002284124 554132400 /nfs/dbraw/zinc/13/24/00/554132400.db2.gz FYZBCECBJSFZPX-RGVLZGJSSA-N -2 0 486.436 3.359 50 10 JGCARL O=C([O-])CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)SC1=S ZINC000006013670 554499397 /nfs/dbraw/zinc/49/93/97/554499397.db2.gz QXNMJSFKOYIOBU-BUHFOSPRSA-N -2 0 490.650 3.209 50 10 JGCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000009310846 555086938 /nfs/dbraw/zinc/08/69/38/555086938.db2.gz HGNDEUJASSLWOX-OQLLNIDSSA-N -2 0 473.279 3.141 50 10 JGCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)ccc1Br ZINC000009353302 555117835 /nfs/dbraw/zinc/11/78/35/555117835.db2.gz NPQKLNZXFAOXCB-SXGWCWSVSA-N -2 0 482.290 3.463 50 10 JGCARL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000009434167 555205132 /nfs/dbraw/zinc/20/51/32/555205132.db2.gz CSOHAXDLWXFPFP-UYUDSAJGSA-N -2 0 456.885 3.237 50 10 JGCARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000009667908 555381345 /nfs/dbraw/zinc/38/13/45/555381345.db2.gz XPKBKUNDVONUIS-WOJGMQOQSA-N -3 0 476.466 3.483 50 10 JGCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)cc1C ZINC000022215946 555885247 /nfs/dbraw/zinc/88/52/47/555885247.db2.gz JZPKPGFNORQKSK-AWNIVKPZSA-N -2 0 460.240 3.346 50 10 JGCARL C[C@H](Oc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)[O-] ZINC000015821347 556009883 /nfs/dbraw/zinc/00/98/83/556009883.db2.gz AXPXVTXZVICJFY-YAFRSCOQSA-N -2 0 459.252 3.172 50 10 JGCARL O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115560 569734487 /nfs/dbraw/zinc/73/44/87/569734487.db2.gz MMIJJQGEUISIKD-AWEZNQCLSA-N -2 0 490.420 3.481 50 10 biogenic JGCARL O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115561 569734506 /nfs/dbraw/zinc/73/45/06/569734506.db2.gz MMIJJQGEUISIKD-CQSZACIVSA-N -2 0 490.420 3.481 50 10 biogenic JGCARL COc1cc([N-]S(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)nc(OC)n1 ZINC000038181940 569800214 /nfs/dbraw/zinc/80/02/14/569800214.db2.gz UJOBTXCMEZUYTO-GHVJWSGMSA-N -2 0 459.440 3.114 50 10 JGCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000102972421 569830365 /nfs/dbraw/zinc/83/03/65/569830365.db2.gz RQKNGEZEUZYGQS-ZCXUNETKSA-N -2 0 453.410 3.362 50 10 JGCARL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@H](C)C(=O)[O-])c(OCC)c3)C2=O)c1 ZINC000009259632 521382354 /nfs/dbraw/zinc/38/23/54/521382354.db2.gz TZCZYEMKILXHCU-JVVDOCDTSA-N -2 0 468.462 3.002 50 10 JGCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000004804131 527346132 /nfs/dbraw/zinc/34/61/32/527346132.db2.gz RQKNGEZEUZYGQS-ISLYRVAYSA-N -2 0 453.410 3.362 50 10 JGCARL O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009259370 527616118 /nfs/dbraw/zinc/61/61/18/527616118.db2.gz BRRKLBQERHVGKN-QPEQYQDCSA-N -2 0 451.287 3.288 50 10 JGCARL O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000002259820 554121247 /nfs/dbraw/zinc/12/12/47/554121247.db2.gz XOADUEXLDSHPNC-LFYBBSHMSA-N -2 0 469.277 3.427 50 10 JGCARL O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000002306467 554142141 /nfs/dbraw/zinc/14/21/41/554142141.db2.gz QZCYEPSXFMAEHS-LFYBBSHMSA-N -2 0 453.209 3.262 50 10 JGCARL O=C([O-])Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000002389738 554179112 /nfs/dbraw/zinc/17/91/12/554179112.db2.gz LWLHLLRWLCOLHF-CXUHLZMHSA-N -2 0 468.263 3.155 50 10 JGCARL Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000002814097 554361910 /nfs/dbraw/zinc/36/19/10/554361910.db2.gz KBBKLRWVHBMSDT-VXLYETTFSA-N -2 0 487.468 3.496 50 10 JGCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000002832600 554368331 /nfs/dbraw/zinc/36/83/31/554368331.db2.gz BFQNGEMEXPZHMB-AWEZNQCLSA-N -2 0 451.444 3.421 50 10 JGCARL Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002982519 554418065 /nfs/dbraw/zinc/41/80/65/554418065.db2.gz KTJQGFGPGFRUQR-KEBDBYFISA-N -3 0 491.431 3.296 50 10 JGCARL COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c1[O-] ZINC000009144515 554936109 /nfs/dbraw/zinc/93/61/09/554936109.db2.gz BCMXKLDKLMVJPO-UXBLZVDNSA-N -2 0 468.274 3.447 50 10 JGCARL COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000009310335 555086009 /nfs/dbraw/zinc/08/60/09/555086009.db2.gz DNYZIDJMCZIUSH-RQZCQDPDSA-N -2 0 459.501 3.258 50 10 JGCARL O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000013073935 556274285 /nfs/dbraw/zinc/27/42/85/556274285.db2.gz DNFQJBLELQWDQU-GULXKOIASA-N -2 0 462.461 3.374 50 10 JGCARL O=C([O-])c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000100872118 569773083 /nfs/dbraw/zinc/77/30/83/569773083.db2.gz WEEACUNPOHWAFM-UCCYEOCQSA-N -2 0 464.524 3.474 50 10 JGCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000002973071 194189370 /nfs/dbraw/zinc/18/93/70/194189370.db2.gz YJPCBXKFZPSKMO-YRNVUSSQSA-N -2 0 481.313 3.297 50 10 JGCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1 ZINC000003005432 194200527 /nfs/dbraw/zinc/20/05/27/194200527.db2.gz JMYCAFSTHBQMFW-MHWRWJLKSA-N -2 0 473.279 3.141 50 10 JGCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000006142955 519749367 /nfs/dbraw/zinc/74/93/67/519749367.db2.gz BFQNGEMEXPZHMB-CQSZACIVSA-N -2 0 451.444 3.421 50 10 JGCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002905632 554410641 /nfs/dbraw/zinc/41/06/41/554410641.db2.gz WZFPHEBFNGGVRX-SEJMYLSOSA-N -2 0 458.854 3.257 50 10 JGCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002905634 554410668 /nfs/dbraw/zinc/41/06/68/554410668.db2.gz WZFPHEBFNGGVRX-HMHNVIDESA-N -2 0 458.854 3.257 50 10 JGCARL CCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1[O-] ZINC000009660043 555363806 /nfs/dbraw/zinc/36/38/06/555363806.db2.gz UWOSCTUDMDLFRE-RIYZIHGNSA-N -2 0 476.239 3.128 50 10 JGCARL COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl ZINC000015769055 555988066 /nfs/dbraw/zinc/98/80/66/555988066.db2.gz PGAPWVXNKUNACJ-ONNFQVAWSA-N -2 0 477.813 3.486 50 10 JGCARL O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221199 569738663 /nfs/dbraw/zinc/73/86/63/569738663.db2.gz VQBDICKRXOZSAK-ZDUSSCGKSA-N -2 0 476.393 3.422 50 10 biogenic JGCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1C ZINC000002972350 194189410 /nfs/dbraw/zinc/18/94/10/194189410.db2.gz ZVTBODMJBCYUMV-OVCLIPMQSA-N -2 0 473.279 3.196 50 10 JGCARL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002975162 194190672 /nfs/dbraw/zinc/19/06/72/194190672.db2.gz TXJUBEMYOHMQKR-XYOKQWHBSA-N -2 0 451.287 3.288 50 10 JGCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000003465696 194330913 /nfs/dbraw/zinc/33/09/13/194330913.db2.gz WWUJZDXFMPDQNS-UXYFDLPDSA-N -2 0 460.895 3.032 50 10 JGCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000009260076 194642128 /nfs/dbraw/zinc/64/21/28/194642128.db2.gz BVKMFBLZEPCEHG-NVNXTCNLSA-N -2 0 458.854 3.041 50 10 JGCARL COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000009805547 194971195 /nfs/dbraw/zinc/97/11/95/194971195.db2.gz CUSIHKWWTQBQNK-GZTJUZNOSA-N -2 0 478.482 3.493 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000033455760 527617278 /nfs/dbraw/zinc/61/72/78/527617278.db2.gz JOYFDIFFXWCURN-QPEQYQDCSA-N -2 0 490.222 3.327 50 10 JGCARL O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002900316 554409980 /nfs/dbraw/zinc/40/99/80/554409980.db2.gz VWDRJNJTSLAFRK-UHFFFAOYSA-N -2 0 478.464 3.105 50 10 JGCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O[C@@H](C)C(=O)[O-])c(OCC)c3)C2=O)cc1 ZINC000006508344 554548121 /nfs/dbraw/zinc/54/81/21/554548121.db2.gz QYABHGQTNXBLEY-HIXWQLQUSA-N -2 0 468.462 3.002 50 10 JGCARL CCOc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)[N-]C2=S)cc1 ZINC000008451754 554597820 /nfs/dbraw/zinc/59/78/20/554597820.db2.gz GDKFVSLAMZTCHS-XSFVSMFZSA-N -2 0 461.499 3.406 50 10 JGCARL O=C([O-])COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008738933 554640654 /nfs/dbraw/zinc/64/06/54/554640654.db2.gz VSCNSPALIZXJQW-RIYZIHGNSA-N -2 0 479.670 3.437 50 10 JGCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000020149559 555665113 /nfs/dbraw/zinc/66/51/13/555665113.db2.gz OMUVOGABBMBVOA-AWNIVKPZSA-N -2 0 490.222 3.327 50 10 JGCARL C[C@H](Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000012363090 555958525 /nfs/dbraw/zinc/95/85/25/555958525.db2.gz RFCJEERFGJFOOE-RCEBRVLHSA-N -2 0 475.320 3.132 50 10 JGCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149927 569754087 /nfs/dbraw/zinc/75/40/87/569754087.db2.gz LHBFCERPQKIWCE-FDIDWWNZSA-N -2 0 483.347 3.162 50 10 JGCARL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2 ZINC000004416136 194389550 /nfs/dbraw/zinc/38/95/50/194389550.db2.gz RSNSKUBBVCGSND-QZQOTICOSA-N -2 0 465.465 3.413 50 10 endogenous,in-man JGCARL CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1OC ZINC000033378992 520349436 /nfs/dbraw/zinc/34/94/36/520349436.db2.gz RBDXUOSTWQFYIJ-WQRHYEAKSA-N -2 0 468.462 3.450 50 10 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