smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccnc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000008584108 204280619 /nfs/dbraw/zinc/28/06/19/204280619.db2.gz FBFSJAVVUJTQGO-RAOBZKRQSA-N -1 1 386.477 4.122 1 0 GIAFMM CCCn1cc(C(=O)[O-])c(O)c2c(=O)c(Cc3cccc(Cl)c3F)ccc1-2 ZINC000072107037 205302640 /nfs/dbraw/zinc/30/26/40/205302640.db2.gz JBOQEZWINBEWGB-UHFFFAOYSA-N -1 1 389.810 4.199 1 0 GIAFMM Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)OC2=S)cc1 ZINC000084619665 205396546 /nfs/dbraw/zinc/39/65/46/205396546.db2.gz QZDVKXQCTOUPLV-DHDCSXOGSA-N -1 1 390.258 4.152 1 0 GIAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc(Cl)cc2Cl)C1 ZINC000036380569 205015524 /nfs/dbraw/zinc/01/55/24/205015524.db2.gz MMZTXKSLBYLKDA-UHFFFAOYSA-N -1 1 399.347 4.050 1 0 GIAFMM COc1cc(-c2cc([O-])c3c(=O)c4c(cc-3o2)OC(C)(C)C=C4)cc(OC)c1O ZINC000014448381 560221584 /nfs/dbraw/zinc/22/15/84/560221584.db2.gz LJNMTAALHAPGLP-UHFFFAOYSA-N -1 1 396.395 4.073 1 0 biogenic,in-vitro GIAFMM CC(C)=CC[C@H]1Cc2cc([C@@H]3CC(=O)c4ccc([O-])cc4O3)ccc2O[C@H]1O ZINC000095486081 291135509 /nfs/dbraw/zinc/13/55/09/291135509.db2.gz CZCONLMTHFNNBM-VSUDMRMVSA-N -1 1 380.440 4.325 1 0 biogenic,in-vitro GIAFMM Nc1cc(=O)[n-]c(SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000008016374 204259160 /nfs/dbraw/zinc/25/91/60/204259160.db2.gz RZLJBZCIUUIUAI-UHFFFAOYSA-N -1 1 385.492 4.436 1 0 GIAFMM COc1cc2c(cc1OC)C(=C[O-])c1c-2c2c(ccc(O)c2OC)cc1C=O ZINC000103571860 291138180 /nfs/dbraw/zinc/13/81/80/291138180.db2.gz VLGKSDYBNOITCN-XNTDXEJSSA-N -1 1 378.380 4.311 1 0 biogenic,in-vitro GIAFMM O=C([O-])CCC(=O)Nc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 ZINC000049089400 205125832 /nfs/dbraw/zinc/12/58/32/205125832.db2.gz YTHNMNPBQXHWOJ-UHFFFAOYSA-N -1 1 377.322 4.052 1 0 GIAFMM CCC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccc([O-])c(Cl)c2)NC(=O)N1 ZINC000084632199 205397311 /nfs/dbraw/zinc/39/73/11/205397311.db2.gz YEHVRFCCYHBCLY-SFHVURJKSA-N -1 1 392.883 4.187 1 0 GIAFMM C[C@@H]1Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c([O-])c-3c2=O)OC1(C)C ZINC000069482385 291138612 /nfs/dbraw/zinc/13/86/12/291138612.db2.gz YWLRILIWWLAGDX-LLVKDONJSA-N -1 1 380.396 4.244 1 0 biogenic,in-vitro GIAFMM C[C@@H]1Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2[O-])OC1(C)C ZINC000069482385 291138616 /nfs/dbraw/zinc/13/86/16/291138616.db2.gz YWLRILIWWLAGDX-LLVKDONJSA-N -1 1 380.396 4.244 1 0 biogenic,in-vitro GIAFMM COc1ccc(CCc2ccc(NC(=O)c3ccccc3[O-])cc2)cc1OC ZINC000028099995 207334822 /nfs/dbraw/zinc/33/48/22/207334822.db2.gz MXPYFICRRZTDFE-UHFFFAOYSA-N -1 1 377.440 4.447 1 0 GIAFMM CCCc1c(O)c(C(=O)C(F)(F)F)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000027903138 207332574 /nfs/dbraw/zinc/33/25/74/207332574.db2.gz WYQGVFGWNPUEOP-UHFFFAOYSA-N -1 1 382.334 4.367 1 0 GIAFMM COc1c(OC(=O)c2ccccc2)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000028366099 207340905 /nfs/dbraw/zinc/34/09/05/207340905.db2.gz BEJHHRPALCSOIK-UHFFFAOYSA-N -1 1 388.375 4.393 1 0 GIAFMM COc1c(OC(=O)c2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000028366099 207340910 /nfs/dbraw/zinc/34/09/10/207340910.db2.gz BEJHHRPALCSOIK-UHFFFAOYSA-N -1 1 388.375 4.393 1 0 GIAFMM COc1ccc([C@H]2O[C@@H](CCc3ccccc3)Cc3[nH]c(=S)[n-]c(=O)c32)cc1 ZINC000095567221 208233984 /nfs/dbraw/zinc/23/39/84/208233984.db2.gz SCDSIMDTQVLGOA-FXAWDEMLSA-N -1 1 394.496 4.105 3 0 GIAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(F)cc1)O[C@@H](CCc1ccccc1)C2 ZINC000095571468 208234829 /nfs/dbraw/zinc/23/48/29/208234829.db2.gz YDXIAANOZDDBCX-QFBILLFUSA-N -1 1 382.460 4.235 3 0 GIAFMM O=C1O/C(=C\c2ccc([O-])c(Br)c2)C(c2ccc(O)cc2)=C1Cl ZINC000014688735 206262617 /nfs/dbraw/zinc/26/26/17/206262617.db2.gz WXCBXFXYLBBMBQ-ZSOIEALJSA-N -1 1 393.620 4.408 1 0 GIAFMM O=C(Nc1ccc2ccccc2c1)[C@@H](c1c[nH]c2ccccc21)[P@@](=O)([O-])O ZINC000028604285 207344702 /nfs/dbraw/zinc/34/47/02/207344702.db2.gz BTRJCBFYYHFVKD-LJQANCHMSA-N -1 1 380.340 4.179 1 0 GIAFMM O=S1(=O)N=C(Nc2ccccc2-c2ccccc2)Nc2c([O-])cc(Cl)cc21 ZINC000028822703 207349933 /nfs/dbraw/zinc/34/99/33/207349933.db2.gz ZMMHPWURJDODJF-UHFFFAOYSA-N -1 1 399.859 4.295 1 0 GIAFMM COc1cc2ncc(C(=O)[O-])c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000082156292 208083915 /nfs/dbraw/zinc/08/39/15/208083915.db2.gz AAVGHUCVRHUVEM-UHFFFAOYSA-N -1 1 376.771 4.486 1 0 GIAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccccc3)cc2OC)cc1 ZINC000084703959 208098616 /nfs/dbraw/zinc/09/86/16/208098616.db2.gz RDVQKXYAHWYPAC-UHFFFAOYSA-N -1 1 384.457 4.248 1 0 GIAFMM CCS(=O)(=O)c1ccc2nc(Oc3cccc(OC(F)(F)F)c3)[n-]c2c1 ZINC000095597035 208236255 /nfs/dbraw/zinc/23/62/55/208236255.db2.gz URKIWJNINNTIPM-UHFFFAOYSA-N -1 1 386.351 4.047 1 0 GIAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3cccc(OC(F)(F)F)c3)nc2c1 ZINC000095597035 208236261 /nfs/dbraw/zinc/23/62/61/208236261.db2.gz URKIWJNINNTIPM-UHFFFAOYSA-N -1 1 386.351 4.047 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nnn[n-]1)c2C[C@H]1CCC[C@@H](C)C1 ZINC000095565944 208233922 /nfs/dbraw/zinc/23/39/22/208233922.db2.gz VFNNESNZARAGRT-YPMHNXCESA-N -1 1 399.520 4.353 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nn[n-]n1)c2C[C@H]1CCC[C@@H](C)C1 ZINC000095565944 208233929 /nfs/dbraw/zinc/23/39/29/208233929.db2.gz VFNNESNZARAGRT-YPMHNXCESA-N -1 1 399.520 4.353 1 0 GIAFMM COc1ccc([C@@H]2O[C@@H](CCc3ccccc3)Cc3[nH]c(=S)[n-]c(=O)c32)cc1 ZINC000095567222 208234509 /nfs/dbraw/zinc/23/45/09/208234509.db2.gz SCDSIMDTQVLGOA-PXNSSMCTSA-N -1 1 394.496 4.105 3 0 GIAFMM CCS(=O)(=O)c1ccc2nc(Oc3ccc(-c4ccccn4)cc3)[n-]c2c1 ZINC000095596960 208236678 /nfs/dbraw/zinc/23/66/78/208236678.db2.gz DPKUOHAURWMUFA-UHFFFAOYSA-N -1 1 379.441 4.211 1 0 GIAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3ccc(-c4ccccn4)cc3)nc2c1 ZINC000095596960 208236685 /nfs/dbraw/zinc/23/66/85/208236685.db2.gz DPKUOHAURWMUFA-UHFFFAOYSA-N -1 1 379.441 4.211 1 0 GIAFMM CC(C)[C@H](NC(=O)c1ccc(Cl)cc1[O-])C(=O)Nc1ccc(Cl)cc1 ZINC000096932397 208328707 /nfs/dbraw/zinc/32/87/07/208328707.db2.gz NXXVXWIKHLSPNQ-INIZCTEOSA-N -1 1 381.259 4.092 1 0 GIAFMM C[C@H](NC(=O)c1ccc(Cl)cc1[O-])C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000096932404 208328741 /nfs/dbraw/zinc/32/87/41/208328741.db2.gz OQNUJVVLNJYOPZ-QMMMGPOBSA-N -1 1 387.650 4.109 1 0 GIAFMM CC1(C)CCC[C@H]1n1c([O-])cc(=O)n(CCc2cccc(C(F)(F)F)c2)c1=O ZINC000101677922 208396027 /nfs/dbraw/zinc/39/60/27/208396027.db2.gz BBOLISGYTISJHF-OAHLLOKOSA-N -1 1 396.409 4.008 1 0 GIAFMM COc1ccc(/N=c2\oc3cccc([O-])c3cc2C(=O)Nc2ccccn2)cc1 ZINC000096286187 208302533 /nfs/dbraw/zinc/30/25/33/208302533.db2.gz YJPGLTISBDUBNI-GYHWCHFESA-N -1 1 387.395 4.027 1 0 GIAFMM COc1cc(-c2coc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)c(OC)cc1O ZINC000014768771 206261669 /nfs/dbraw/zinc/26/16/69/206261669.db2.gz LKQBEBUFBFOQAS-UHFFFAOYSA-N -1 1 396.395 4.073 1 0 GIAFMM COc1cc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(C)(C)C=C4)c(OC)cc1O ZINC000014768771 206261673 /nfs/dbraw/zinc/26/16/73/206261673.db2.gz LKQBEBUFBFOQAS-UHFFFAOYSA-N -1 1 396.395 4.073 1 0 GIAFMM CCCCN(CC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000001533862 206385467 /nfs/dbraw/zinc/38/54/67/206385467.db2.gz WAVHRLJSNDHLDQ-UHFFFAOYSA-N -1 1 383.558 4.422 1 0 GIAFMM Cc1cc2ccccc2n1CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000029390690 207360723 /nfs/dbraw/zinc/36/07/23/207360723.db2.gz IPMBHTVSWKGTKC-UYRXBGFRSA-N -1 1 378.453 4.353 1 0 GIAFMM CC[C@H](O)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029229660 207359169 /nfs/dbraw/zinc/35/91/69/207359169.db2.gz DWLLKAMTJGNQAT-JTQLQIEISA-N -1 1 397.378 4.111 1 0 GIAFMM COc1ccc(N2C/C(=C/c3ccc([O-])c(Br)c3)OC2=O)cc1 ZINC000082157961 208083159 /nfs/dbraw/zinc/08/31/59/208083159.db2.gz UWJJWSYQUWXRDZ-ZSOIEALJSA-N -1 1 376.206 4.161 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nnn[n-]1)c2C[C@H]1CCC[C@H](C)C1 ZINC000095565942 208234377 /nfs/dbraw/zinc/23/43/77/208234377.db2.gz VFNNESNZARAGRT-AAEUAGOBSA-N -1 1 399.520 4.353 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nn[n-]n1)c2C[C@H]1CCC[C@H](C)C1 ZINC000095565942 208234384 /nfs/dbraw/zinc/23/43/84/208234384.db2.gz VFNNESNZARAGRT-AAEUAGOBSA-N -1 1 399.520 4.353 1 0 GIAFMM COP(=O)(/C=C/[C@H]([N-]C(=O)C(Cl)(Cl)Cl)c1ccccc1)OC ZINC000001863476 206393686 /nfs/dbraw/zinc/39/36/86/206393686.db2.gz HNQAAPCNCAGSJB-FBOQAHMBSA-N -1 1 386.599 4.214 1 0 GIAFMM CC[C@@H](O)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029229653 207357715 /nfs/dbraw/zinc/35/77/15/207357715.db2.gz DWLLKAMTJGNQAT-SNVBAGLBSA-N -1 1 397.378 4.111 1 0 GIAFMM CCOC(=O)c1c(N)oc2c1c(Sc1ccc(O)cc1)c([O-])c1ncccc21 ZINC000066066410 207877528 /nfs/dbraw/zinc/87/75/28/207877528.db2.gz MRNAPBIZGVJXIK-UHFFFAOYSA-N -1 1 396.424 4.302 1 0 GIAFMM CCOn1c(=S)[n-]c(=O)c(CC)c1Sc1cc(Cl)cc(Cl)c1 ZINC000098084581 208367535 /nfs/dbraw/zinc/36/75/35/208367535.db2.gz LWGCAGWDIFZLPS-UHFFFAOYSA-N -1 1 377.318 4.375 1 0 GIAFMM CSc1ccc2c(c1)c(=O)c(C(=S)N(C)c1ccccc1)c([S-])n2C ZINC000100828938 211392194 /nfs/dbraw/zinc/39/21/94/211392194.db2.gz YBWQBCRYOPHGJQ-UHFFFAOYSA-N -1 1 386.567 4.361 1 0 GIAFMM CSc1ccc2c(c1)c([O-])c(C(=S)N(C)c1ccccc1)c(=S)n2C ZINC000100828938 211392201 /nfs/dbraw/zinc/39/22/01/211392201.db2.gz YBWQBCRYOPHGJQ-UHFFFAOYSA-N -1 1 386.567 4.361 1 0 GIAFMM O=C([O-])c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(F)ccc(O)c2c1=O ZINC000096906840 211351536 /nfs/dbraw/zinc/35/15/36/211351536.db2.gz HVMSSXOSTCXBHS-UHFFFAOYSA-N -1 1 389.382 4.260 1 0 GIAFMM O=S(=O)([N-]c1cccc(CO)c1)c1ccc(-c2ccc3cc[nH]c3c2)cc1 ZINC000095584108 211279784 /nfs/dbraw/zinc/27/97/84/211279784.db2.gz OOPULMNMKYQSBE-UHFFFAOYSA-N -1 1 378.453 4.128 1 0 GIAFMM CCS(=O)(=O)[N-]c1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2 ZINC000013744827 210087553 /nfs/dbraw/zinc/08/75/53/210087553.db2.gz CJBZZVYTXKNPNY-UHFFFAOYSA-N -1 1 383.441 4.007 1 0 GIAFMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000101630631 211402833 /nfs/dbraw/zinc/40/28/33/211402833.db2.gz ZZUGKSTUCOIEGU-QFGUUYLXSA-N -1 1 386.477 4.122 1 0 GIAFMM Cn1c(=O)c2[n-]c(-c3ccccc3Cl)nc2c2ccc(Br)cc21 ZINC000095604405 211282537 /nfs/dbraw/zinc/28/25/37/211282537.db2.gz RLPACHZKSYBGNK-UHFFFAOYSA-N -1 1 388.652 4.498 1 0 GIAFMM Cn1c(=O)c2nc(-c3ccccc3Cl)[n-]c2c2ccc(Br)cc21 ZINC000095604405 211282539 /nfs/dbraw/zinc/28/25/39/211282539.db2.gz RLPACHZKSYBGNK-UHFFFAOYSA-N -1 1 388.652 4.498 1 0 GIAFMM CCS(=O)(=O)c1ccc2nc(Oc3ccc(OC(F)(F)F)cc3)[n-]c2c1 ZINC000095598392 211282052 /nfs/dbraw/zinc/28/20/52/211282052.db2.gz PGEASJYTOKYMDD-UHFFFAOYSA-N -1 1 386.351 4.047 1 0 GIAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3ccc(OC(F)(F)F)cc3)nc2c1 ZINC000095598392 211282056 /nfs/dbraw/zinc/28/20/56/211282056.db2.gz PGEASJYTOKYMDD-UHFFFAOYSA-N -1 1 386.351 4.047 1 0 GIAFMM O=S(=O)([N-]c1cccc(CO)c1)c1ccc(-c2ccc(Cl)cc2F)cc1 ZINC000095582947 211280704 /nfs/dbraw/zinc/28/07/04/211280704.db2.gz XOGMVMSNSCCFPN-UHFFFAOYSA-N -1 1 391.851 4.439 1 0 GIAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(F)cc1)O[C@@H](CCc1ccccc1)C2 ZINC000095571466 211279364 /nfs/dbraw/zinc/27/93/64/211279364.db2.gz YDXIAANOZDDBCX-LPHOPBHVSA-N -1 1 382.460 4.235 3 0 GIAFMM COc1cccc2cc(-c3ccc(C(=O)c4cc(C)ccc4[O-])cn3)c(=O)oc21 ZINC000098083601 211380426 /nfs/dbraw/zinc/38/04/26/211380426.db2.gz KMMZCZUZFVXRDA-UHFFFAOYSA-N -1 1 387.391 4.109 1 0 GIAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(F)cc1)O[C@H](CCc1ccccc1)C2 ZINC000095571465 211277950 /nfs/dbraw/zinc/27/79/50/211277950.db2.gz YDXIAANOZDDBCX-APWZRJJASA-N -1 1 382.460 4.235 3 0 GIAFMM CCCc1[nH+]c(C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013745619 210088442 /nfs/dbraw/zinc/08/84/42/210088442.db2.gz PFFPAYLZOPSNLI-UHFFFAOYSA-N -1 1 378.428 4.256 1 0 GIAFMM NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c([O-])c4)cc3)nc2c1 ZINC000013612098 210072322 /nfs/dbraw/zinc/07/23/22/210072322.db2.gz RQKQQACLXABERV-UHFFFAOYSA-N -1 1 379.803 4.480 1 0 GIAFMM CC/C=C(\C)Cc1c(O)ccc([C@H]2COc3cc([O-])cc(O)c3C2=O)c1OCC ZINC000059588993 291135526 /nfs/dbraw/zinc/13/55/26/291135526.db2.gz DPDHIKPNCJBMFF-JIOITTSWSA-N -1 1 398.455 4.460 1 0 biogenic,in-vitro GIAFMM Cc1c(CO)cccc1[N-]S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1 ZINC000095581648 211278321 /nfs/dbraw/zinc/27/83/21/211278321.db2.gz XLELBGJNRPBOIX-UHFFFAOYSA-N -1 1 389.423 4.233 1 0 GIAFMM CCN(C(=O)c1ccncc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682590 210080117 /nfs/dbraw/zinc/08/01/17/210080117.db2.gz RNWLFGIPIJCAAQ-UHFFFAOYSA-N -1 1 392.299 4.061 1 0 GIAFMM CC(C)=CCc1c2oc(C(C)(C)O)cc2c([O-])c2c(=O)c3c([nH]c12)C(O)CC=C3 ZINC000095909931 291135517 /nfs/dbraw/zinc/13/55/17/291135517.db2.gz FSPOYVYBSQSARA-KZULUSFZSA-N -1 1 395.455 4.479 1 0 biogenic,in-vitro GIAFMM COP(=O)(/C=C/[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)c1ccccc1)OC ZINC000001863478 209341241 /nfs/dbraw/zinc/34/12/41/209341241.db2.gz HNQAAPCNCAGSJB-ANYFNZRUSA-N -1 1 386.599 4.214 1 0 GIAFMM COc1ccc(-c2c(C)[nH]nc2-c2cc(Br)c([O-])cc2O)cc1 ZINC000004617887 581097341 /nfs/dbraw/zinc/09/73/41/581097341.db2.gz HWWXFDOHQPTWIX-UHFFFAOYSA-N -1 1 375.222 4.234 1 0 GIAFMM COc1cc2cc3c(c([O-])c2c2c1C=CC(C)(C)O2)C(=O)C[C@@](C)(OC(C)=O)C3 ZINC000014883298 209192759 /nfs/dbraw/zinc/19/27/59/209192759.db2.gz DGSRXKGBZHMWTF-QHCPKHFHSA-N -1 1 396.439 4.189 1 0 GIAFMM CCS(=O)(=O)c1ccc2nc(Oc3ccc(-c4ccccc4)cn3)[n-]c2c1 ZINC000095595932 211280231 /nfs/dbraw/zinc/28/02/31/211280231.db2.gz DGDJDPOOTYPSCP-UHFFFAOYSA-N -1 1 379.441 4.211 1 0 GIAFMM CCS(=O)(=O)c1ccc2[n-]c(Oc3ccc(-c4ccccc4)cn3)nc2c1 ZINC000095595932 211280235 /nfs/dbraw/zinc/28/02/35/211280235.db2.gz DGDJDPOOTYPSCP-UHFFFAOYSA-N -1 1 379.441 4.211 1 0 GIAFMM O=S(=O)([N-]c1cccc(CO)c1)c1ccc(-c2ccc3[nH]ccc3c2)cc1 ZINC000095584059 211280271 /nfs/dbraw/zinc/28/02/71/211280271.db2.gz LHBZLDRCOVJAHK-UHFFFAOYSA-N -1 1 378.453 4.128 1 0 GIAFMM O=C([O-])c1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000020281423 210327392 /nfs/dbraw/zinc/32/73/92/210327392.db2.gz BWEATORGIADGRB-UHFFFAOYSA-N -1 1 380.636 4.146 1 0 GIAFMM COc1cc2cc3c(c([O-])c2c2c1C=CC(C)(C)O2)C(=O)C[C@](C)(OC(C)=O)C3 ZINC000014883297 210129079 /nfs/dbraw/zinc/12/90/79/210129079.db2.gz DGSRXKGBZHMWTF-HSZRJFAPSA-N -1 1 396.439 4.189 1 0 GIAFMM COc1cc([O-])c2c(=O)c(CC=C(C)C)c(-c3cc(O)c(OC)cc3O)oc2c1 ZINC000014648312 291138162 /nfs/dbraw/zinc/13/81/62/291138162.db2.gz YIGFIYUYIAFKOH-UHFFFAOYSA-N -1 1 398.411 4.103 1 0 biogenic,in-vitro GIAFMM COc1cc2ncc(C(=O)[O-])c(Nc3ccc(Cl)cc3Cl)c2cc1OC ZINC000013862193 221291696 /nfs/dbraw/zinc/29/16/96/221291696.db2.gz JNXFCISSGJBCHB-UHFFFAOYSA-N -1 1 393.226 4.423 1 0 GIAFMM C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(C=O)c4CC[C@H]3[C@@H]1CCC2=O ZINC000072127906 222209553 /nfs/dbraw/zinc/20/95/53/222209553.db2.gz QXAZQEYPCWESLS-RHQBZFHZSA-N -1 1 377.278 4.392 1 0 GIAFMM O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1[O-] ZINC000084632541 222318258 /nfs/dbraw/zinc/31/82/58/222318258.db2.gz REXPQDWOYBKXBN-UHFFFAOYSA-N -1 1 394.225 4.065 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nnn[n-]1)c2C[C@@H]1CCC[C@@H](C)C1 ZINC000095565943 222356890 /nfs/dbraw/zinc/35/68/90/222356890.db2.gz VFNNESNZARAGRT-DGCLKSJQSA-N -1 1 399.520 4.353 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nn[n-]n1)c2C[C@@H]1CCC[C@@H](C)C1 ZINC000095565943 222356894 /nfs/dbraw/zinc/35/68/94/222356894.db2.gz VFNNESNZARAGRT-DGCLKSJQSA-N -1 1 399.520 4.353 1 0 GIAFMM CC[C@H](C)CCCc1c2c(ccc1[O-])C(=O)[C@@]1(O2)C(Cl)=C(Cl)C(=O)N1C ZINC000068199235 222171170 /nfs/dbraw/zinc/17/11/70/222171170.db2.gz WMKWPEBMZCUXQG-OVWNDWIMSA-N -1 1 398.286 4.194 1 0 GIAFMM CC(C)=CCC[C@]1(C)Oc2c(c(O)cc([O-])c2C(=O)c2ccccc2)C[C@@H]1O ZINC000013403662 212117379 /nfs/dbraw/zinc/11/73/79/212117379.db2.gz FVSFDNITEZDVAF-CVDCTZTESA-N -1 1 382.456 4.130 1 0 GIAFMM CCCCCCNS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013747387 221287563 /nfs/dbraw/zinc/28/75/63/221287563.db2.gz IYVPSRFATUKXLE-UHFFFAOYSA-N -1 1 383.558 4.470 1 0 GIAFMM CC(C)(C)CNC(=O)c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(C(=O)[O-])cc1 ZINC000028714077 221682660 /nfs/dbraw/zinc/68/26/60/221682660.db2.gz IUNJWMVMZRHEDL-UHFFFAOYSA-N -1 1 389.455 4.122 1 0 GIAFMM CC(C)n1cc(C(=O)[O-])c(O)c2c(=O)c(Cc3cccc(Cl)c3F)ccc1-2 ZINC000072106625 222205716 /nfs/dbraw/zinc/20/57/16/222205716.db2.gz QUXCPHQQUMZNEX-UHFFFAOYSA-N -1 1 389.810 4.370 1 0 GIAFMM COc1cc2oc(Oc3ccc(O)cc3O)cc(=O)c2c([O-])c1CC=C(C)C ZINC000095911748 291138578 /nfs/dbraw/zinc/13/85/78/291138578.db2.gz CIWJENLWOBLTHL-UHFFFAOYSA-N -1 1 384.384 4.219 1 0 biogenic,in-vitro GIAFMM O=C(Nc1ccc2c(c1)OCCO2)c1nc(C(F)(F)F)[n-]c1-c1ccccc1 ZINC000095571061 222356516 /nfs/dbraw/zinc/35/65/16/222356516.db2.gz QIMRBSYXNJBCKY-UHFFFAOYSA-N -1 1 389.333 4.119 3 0 GIAFMM O=C(Nc1ccc2c(c1)OCCO2)c1[n-]c(C(F)(F)F)nc1-c1ccccc1 ZINC000095571061 222356517 /nfs/dbraw/zinc/35/65/17/222356517.db2.gz QIMRBSYXNJBCKY-UHFFFAOYSA-N -1 1 389.333 4.119 3 0 GIAFMM COc1ccc([C@@H]2O[C@H](CCc3ccccc3)Cc3[nH]c(=S)[n-]c(=O)c32)cc1 ZINC000095567224 222356953 /nfs/dbraw/zinc/35/69/53/222356953.db2.gz SCDSIMDTQVLGOA-XLIONFOSSA-N -1 1 394.496 4.105 3 0 GIAFMM CCS(=O)(=O)c1ccc2[n-]c(C(=O)c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000095593139 222357831 /nfs/dbraw/zinc/35/78/31/222357831.db2.gz UPDAODXFBMJRPF-UHFFFAOYSA-N -1 1 390.464 4.255 1 0 GIAFMM O=C(Nc1cccs1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000029056966 581102114 /nfs/dbraw/zinc/10/21/14/581102114.db2.gz UFVKRSFIZOEYGJ-UHFFFAOYSA-N -1 1 392.889 4.455 1 0 GIAFMM CCCN(CCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013747385 221287207 /nfs/dbraw/zinc/28/72/07/221287207.db2.gz RBPVFOGDJGPWDZ-UHFFFAOYSA-N -1 1 383.558 4.422 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nnn[n-]1)c2C[C@@H]1CCC[C@H](C)C1 ZINC000095565941 222356463 /nfs/dbraw/zinc/35/64/63/222356463.db2.gz VFNNESNZARAGRT-WCQYABFASA-N -1 1 399.520 4.353 1 0 GIAFMM COc1cc2c(cc1C)sc(C(=O)Nc1nn[n-]n1)c2C[C@@H]1CCC[C@H](C)C1 ZINC000095565941 222356465 /nfs/dbraw/zinc/35/64/65/222356465.db2.gz VFNNESNZARAGRT-WCQYABFASA-N -1 1 399.520 4.353 1 0 GIAFMM