smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3C[C@@H]3C)c2)c1 ZINC000075527201 494784717 /nfs/dbraw/zinc/78/47/17/494784717.db2.gz BNBNJYLLJHLGFS-KSSFIOAISA-N -1 1 358.463 3.242 10 0 FGAEMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3C[C@@H]3C)c2)c1 ZINC000075526402 494784934 /nfs/dbraw/zinc/78/49/34/494784934.db2.gz QWRCUGZFOPUUJK-YOEHRIQHSA-N -1 1 358.463 3.242 10 0 FGAEMM Cc1c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2oc1C(=O)NC1CC1 ZINC000115354725 495494168 /nfs/dbraw/zinc/49/41/68/495494168.db2.gz FMBHKWNPKLVVFJ-UHFFFAOYSA-N -1 1 370.430 3.434 10 0 FGAEMM CN1C(=O)C[C@H](C(=O)Nc2ccc([O-])c(Cl)c2)[C@@H]1c1ccc(F)cc1 ZINC000182869420 495735017 /nfs/dbraw/zinc/73/50/17/495735017.db2.gz ZELPJAJZAUORHP-GUYCJALGSA-N -1 1 362.788 3.343 10 0 FGAEMM CCc1nc(C2([N-]S(=O)(=O)c3ccc(Cl)s3)CCCC2)no1 ZINC000177608272 496131304 /nfs/dbraw/zinc/13/13/04/496131304.db2.gz SVENUDDXQJQVHV-UHFFFAOYSA-N -1 1 361.876 3.095 10 0 FGAEMM CSc1nc(C)c(CCC(=O)N[C@H]2c3cc(C)ccc3C[C@H]2C)c(=O)[n-]1 ZINC000181254767 496330125 /nfs/dbraw/zinc/33/01/25/496330125.db2.gz AXZQSNIFUURGRX-KZULUSFZSA-N -1 1 371.506 3.091 10 0 FGAEMM Cc1cnn([C@H]2CCCN(C(=O)c3ccc(Br)c([O-])c3)C2)c1 ZINC000153067633 496343354 /nfs/dbraw/zinc/34/33/54/496343354.db2.gz WGBQMJVGOMYXSG-ZDUSSCGKSA-N -1 1 364.243 3.137 10 0 FGAEMM CC(C)c1nc([C@@H]2CCCN2Cc2cc(=O)oc3cc([O-])ccc23)no1 ZINC000195374978 496904904 /nfs/dbraw/zinc/90/49/04/496904904.db2.gz KEJZRPOXRPDLJY-HNNXBMFYSA-N -1 1 355.394 3.342 10 0 FGAEMM COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1[O-] ZINC000249296318 497188842 /nfs/dbraw/zinc/18/88/42/497188842.db2.gz BOBPXZNLRYPIKE-QGTPRVQTSA-N -1 1 353.418 3.492 10 0 FGAEMM COc1cc(CN2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)ccc1OC(C)C ZINC000263466650 497786930 /nfs/dbraw/zinc/78/69/30/497786930.db2.gz CTHHYUKWYFZCMX-CHWSQXEVSA-N -1 1 361.360 3.177 10 0 FGAEMM COc1cccc(N2CCC[C@@H]([N-]c3noc(-c4ccccc4)n3)C2=O)c1 ZINC000302243327 498458272 /nfs/dbraw/zinc/45/82/72/498458272.db2.gz PUQDUGLKVPMYCA-QGZVFWFLSA-N -1 1 364.405 3.353 10 0 FGAEMM CC[C@@H](OC(=O)c1coc(S(=O)(=O)[N-]C)c1)c1cccc(Cl)c1 ZINC000166840245 705346549 /nfs/dbraw/zinc/34/65/49/705346549.db2.gz ZTRMDQYSQRKZCJ-CYBMUJFWSA-N -1 1 357.815 3.149 10 0 FGAEMM C[C@@H](C(=O)OC(C)(C)C)N(C)Cn1c(Cc2cccs2)n[n-]c1=S ZINC000177641012 705633075 /nfs/dbraw/zinc/63/30/75/705633075.db2.gz REZGRDKUHNNCRL-NSHDSACASA-N -1 1 368.528 3.212 10 0 FGAEMM O=C(c1cccc(Br)c1)n1c([O-])c2ccccc2nc1=S ZINC000103650461 206229135 /nfs/dbraw/zinc/22/91/35/206229135.db2.gz UHWSRUGCIDVGOQ-UHFFFAOYSA-N -1 1 361.220 3.136 10 0 FGAEMM O=C(c1cccc(Br)c1)n1c([S-])nc2ccccc2c1=O ZINC000103650461 206229138 /nfs/dbraw/zinc/22/91/38/206229138.db2.gz UHWSRUGCIDVGOQ-UHFFFAOYSA-N -1 1 361.220 3.136 10 0 FGAEMM CCc1ccc([C@@H](C)NC(=O)CCc2c(C)nc3cc(=O)[n-]n3c2C)cc1 ZINC000131642873 494684837 /nfs/dbraw/zinc/68/48/37/494684837.db2.gz NIKFGVBDBNCQCS-CYBMUJFWSA-N -1 1 366.465 3.424 10 0 FGAEMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3C[C@@H]3C)c2)c1 ZINC000075526399 494784787 /nfs/dbraw/zinc/78/47/87/494784787.db2.gz QWRCUGZFOPUUJK-WMLDXEAASA-N -1 1 358.463 3.242 10 0 FGAEMM Cc1nc(C[C@H]2CCCN(C(=O)c3ccc4ccccc4c3[O-])C2)no1 ZINC000103044155 495186372 /nfs/dbraw/zinc/18/63/72/495186372.db2.gz XPSRHFOBNNFREG-CQSZACIVSA-N -1 1 351.406 3.332 10 0 FGAEMM CCc1ccc([C@H]2CCCCN2C(=O)c2nc3ccccc3c(=O)[n-]2)o1 ZINC000173648609 495633649 /nfs/dbraw/zinc/63/36/49/495633649.db2.gz HRHOKSWKJQNEII-MRXNPFEDSA-N -1 1 351.406 3.446 10 0 FGAEMM O=C(c1cc(F)ccc1[O-])N1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000179954027 495799156 /nfs/dbraw/zinc/79/91/56/495799156.db2.gz ORQBMAAKVLRNQL-ZFWWWQNUSA-N -1 1 369.314 3.498 10 0 FGAEMM CC(C)c1nc(C2([N-]S(=O)(=O)c3cccc(F)c3F)CCCC2)no1 ZINC000177612159 496131776 /nfs/dbraw/zinc/13/17/76/496131776.db2.gz JDHKJSIVHMJWAZ-UHFFFAOYSA-N -1 1 371.409 3.219 10 0 FGAEMM CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc(Cl)c1[O-] ZINC000186874759 496190627 /nfs/dbraw/zinc/19/06/27/496190627.db2.gz LUHMGODPIPQZFU-FZKQIMNGSA-N -1 1 353.846 3.212 10 0 FGAEMM CSc1nc(C)c(CCC(=O)O[C@@H](C)c2ccc(F)c(F)c2)c(=O)[n-]1 ZINC000164284057 496601856 /nfs/dbraw/zinc/60/18/56/496601856.db2.gz ADURGOSRUCPOIS-JTQLQIEISA-N -1 1 368.405 3.315 10 0 FGAEMM Cc1cc(CS(=O)(=O)c2nc(Cc3cccs3)n[n-]2)c(C)s1 ZINC000195157142 496836763 /nfs/dbraw/zinc/83/67/63/496836763.db2.gz JMINYKODZMTFIY-UHFFFAOYSA-N -1 1 353.494 3.109 10 0 FGAEMM Cc1cc(CS(=O)(=O)c2n[n-]c(Cc3cccs3)n2)c(C)s1 ZINC000195157142 496836772 /nfs/dbraw/zinc/83/67/72/496836772.db2.gz JMINYKODZMTFIY-UHFFFAOYSA-N -1 1 353.494 3.109 10 0 FGAEMM Cc1cccc(Oc2ccc(NC(=O)CN3C[C@@H](C)[C@H](C(=O)[O-])C3)cc2)c1 ZINC000263099041 497704257 /nfs/dbraw/zinc/70/42/57/497704257.db2.gz AWMHHWYQVAVOIP-DNVCBOLYSA-N -1 1 368.433 3.378 10 0 FGAEMM C[C@H]1[C@@H](NC(=O)c2ccc([O-])cc2F)CCCN1C(=O)OC(C)(C)C ZINC000186854245 712727342 /nfs/dbraw/zinc/72/73/42/712727342.db2.gz PKUAMLHIZAZMDY-NHYWBVRUSA-N -1 1 352.406 3.049 10 0 FGAEMM C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cc(Br)c([O-])cc1O ZINC000239310299 713602187 /nfs/dbraw/zinc/60/21/87/713602187.db2.gz IHVAGGMSWGNIES-FSBGKCOPSA-N -1 1 367.243 3.137 10 0 FGAEMM O=S(=O)([N-][C@H]1CCOc2ccccc21)c1sccc1Br ZINC000048444136 493829062 /nfs/dbraw/zinc/82/90/62/493829062.db2.gz QPIDRLAWMVMGBI-NSHDSACASA-N -1 1 374.281 3.313 10 0 FGAEMM CCc1ccc([C@H](C)NC(=O)CCc2c(C)nc(SC)[n-]c2=O)cc1 ZINC000054667104 494258349 /nfs/dbraw/zinc/25/83/49/494258349.db2.gz QQIDYXMWYVLUNR-LBPRGKRZSA-N -1 1 359.495 3.173 10 0 FGAEMM O=c1nc(CN2CCC[C@H]2C[C@H](O)c2ccccc2)[n-]c2ccsc21 ZINC000072867051 494272029 /nfs/dbraw/zinc/27/20/29/494272029.db2.gz WWPLTRHDMFVGCN-HOCLYGCPSA-N -1 1 355.463 3.485 10 0 FGAEMM O=C(c1ccc(Cl)cc1[O-])N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000091765763 494671891 /nfs/dbraw/zinc/67/18/91/494671891.db2.gz MTOLEBGIKZBGEH-NHYWBVRUSA-N -1 1 353.752 3.272 10 0 FGAEMM Cc1ccc(NC(=O)[C@@H]2CC[C@H](C)O2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000131092623 495490435 /nfs/dbraw/zinc/49/04/35/495490435.db2.gz FJXOMIJXISPCQJ-YOEHRIQHSA-N -1 1 374.462 3.302 10 0 FGAEMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H]2C[C@@H]2C)c1 ZINC000171057898 495706984 /nfs/dbraw/zinc/70/69/84/495706984.db2.gz ZIQDBVAFULJIQG-KBXCAEBGSA-N -1 1 358.463 3.242 10 0 FGAEMM CCc1cc(=O)[n-]c(S[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)n1 ZINC000195076264 496814312 /nfs/dbraw/zinc/81/43/12/496814312.db2.gz BIAORDMMTGOVNX-SUMWQHHRSA-N -1 1 359.495 3.326 10 0 FGAEMM CC(C)c1nnc2n1C[C@H](NC(=O)c1cc3ccccc3cc1[O-])CC2 ZINC000195272488 496871797 /nfs/dbraw/zinc/87/17/97/496871797.db2.gz IPVZCIUNYXNHSO-OAHLLOKOSA-N -1 1 350.422 3.005 10 0 FGAEMM CCOC(OCC)[P@](=O)(OCC)[C@H](CC)N[C@H](CC(C)C)C(=O)[O-] ZINC000584602144 507431390 /nfs/dbraw/zinc/43/13/90/507431390.db2.gz HRYMQBJGKXFEMX-KPVUDJQRSA-N -1 1 367.423 3.483 10 0 FGAEMM Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc(Cl)ccc1[O-])C(C)C ZINC000188348880 712768379 /nfs/dbraw/zinc/76/83/79/712768379.db2.gz XWMALZRZVGKONS-OAHLLOKOSA-N -1 1 361.829 3.142 10 0 FGAEMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)[C@H](c1ccc(O)cc1O)CO2 ZINC000005158952 291067102 /nfs/dbraw/zinc/06/71/02/291067102.db2.gz AMCPULFLJZMXJI-AWEZNQCLSA-N -1 1 356.374 3.377 10 0 biogenic,in-vitro FGAEMM C[C@@H](COCc1ccccc1)NC(=O)c1ccc(Br)c([O-])c1 ZINC000179468337 495603593 /nfs/dbraw/zinc/60/35/93/495603593.db2.gz YJYPWMFWYPZLJR-LBPRGKRZSA-N -1 1 364.239 3.490 10 0 FGAEMM C[C@H]1C[C@H]1NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000171069031 495709864 /nfs/dbraw/zinc/70/98/64/495709864.db2.gz GAUWUVUCZHRLCP-MEDUHNTESA-N -1 1 364.854 3.279 10 0 FGAEMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3C[C@@H]3C)cc2)c1 ZINC000171069668 495710785 /nfs/dbraw/zinc/71/07/85/495710785.db2.gz CIDTVOGWTCUQPI-WMLDXEAASA-N -1 1 358.463 3.242 10 0 FGAEMM O=C(c1cc(F)ccc1[O-])N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000179954071 495799172 /nfs/dbraw/zinc/79/91/72/495799172.db2.gz ORQBMAAKVLRNQL-UKRRQHHQSA-N -1 1 369.314 3.498 10 0 FGAEMM C[C@@H](NC(=O)c1ccc2ccccc2c1[O-])c1ccc(S(C)(=O)=O)cc1 ZINC000174699033 496067573 /nfs/dbraw/zinc/06/75/73/496067573.db2.gz HKTWWNBOKVJQCP-CYBMUJFWSA-N -1 1 369.442 3.440 10 0 FGAEMM Cn1c2ccc(C(F)(F)F)cc2nc1C[N-]c1nnc([C@H]2CCCO2)o1 ZINC000181794060 496547565 /nfs/dbraw/zinc/54/75/65/496547565.db2.gz ATMAHMIROHFENH-GFCCVEGCSA-N -1 1 367.331 3.439 10 0 FGAEMM O=S(=O)([N-][C@H](Cc1ccccc1)C(F)(F)F)c1ccc(Cl)nc1 ZINC000122031003 700683753 /nfs/dbraw/zinc/68/37/53/700683753.db2.gz NFJAGYYVJVKLFG-GFCCVEGCSA-N -1 1 364.776 3.187 10 0 FGAEMM Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)Nc1cc(Cl)c(Cl)cc1[O-] ZINC000885748305 739186765 /nfs/dbraw/zinc/18/67/65/739186765.db2.gz QYSIMYZXQCFAKB-AMIZOPFISA-N -1 1 356.209 3.149 10 0 FGAEMM CC(C)[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)CCN1C(=O)OC(C)(C)C ZINC000039952774 205048252 /nfs/dbraw/zinc/04/82/52/205048252.db2.gz FJSAXBGJRUXLEU-QGZVFWFLSA-N -1 1 362.470 3.462 10 0 FGAEMM CSc1nc(=O)[n-]c(C)c1C(=O)N[C@H](C)c1ccc(F)c(Cl)c1 ZINC000081587850 493923645 /nfs/dbraw/zinc/92/36/45/493923645.db2.gz XMTIEVQDJFKHPJ-SSDOTTSWSA-N -1 1 355.822 3.496 10 0 FGAEMM Cc1ccc(S(=O)(=O)[N-]c2cccc3[nH]nc(Br)c32)cc1 ZINC000089195818 494270928 /nfs/dbraw/zinc/27/09/28/494270928.db2.gz RVNVTCRGQWCAEU-UHFFFAOYSA-N -1 1 366.240 3.435 10 0 FGAEMM Cc1nc(C[C@@H]2CCCN(C(=O)c3cc4ccccc4cc3[O-])C2)no1 ZINC000103044116 495186522 /nfs/dbraw/zinc/18/65/22/495186522.db2.gz WGUKTBNNCSRXRT-AWEZNQCLSA-N -1 1 351.406 3.332 10 0 FGAEMM CSc1nc(C)c(CCC(=O)N[C@H]2CC[C@@H](C)c3ccccc32)c(=O)[n-]1 ZINC000162618974 496383388 /nfs/dbraw/zinc/38/33/88/496383388.db2.gz OQBDFVMUNBLTED-PXAZEXFGSA-N -1 1 371.506 3.488 10 0 FGAEMM Cc1c(C(=O)Nc2ccccc2)sc2[n-]c([C@@H]3CCCO3)nc(=O)c12 ZINC000178984235 496634980 /nfs/dbraw/zinc/63/49/80/496634980.db2.gz OXKFBCTVFHLFRH-LBPRGKRZSA-N -1 1 355.419 3.397 10 0 FGAEMM CCC[C@@H](NCC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1)C(=O)[O-] ZINC000185049768 496638406 /nfs/dbraw/zinc/63/84/06/496638406.db2.gz VXBQGHZHNJWMAH-SJLPKXTDSA-N -1 1 350.434 3.016 10 0 FGAEMM C[C@H]1OCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000191619805 496834482 /nfs/dbraw/zinc/83/44/82/496834482.db2.gz TVFUVEFQCXTWAB-RDTXWAMCSA-N -1 1 374.462 3.241 10 0 FGAEMM C[C@@H]1OCCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000188675910 496874145 /nfs/dbraw/zinc/87/41/45/496874145.db2.gz YANBWAYMPSEIBK-KBXCAEBGSA-N -1 1 374.462 3.241 10 0 FGAEMM C[C@@H]1OCCC[C@H]1C(=O)Nc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000188715095 496884987 /nfs/dbraw/zinc/88/49/87/496884987.db2.gz TYHUQMMMUXFVCM-KBXCAEBGSA-N -1 1 374.462 3.241 10 0 FGAEMM COC(=O)c1cnc(S[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)[n-]1 ZINC000193558892 497413699 /nfs/dbraw/zinc/41/36/99/497413699.db2.gz LTGFXKJFBNAORL-WFASDCNBSA-N -1 1 361.467 3.190 10 0 FGAEMM COC(=O)c1c[n-]c(S[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)n1 ZINC000193558892 497413701 /nfs/dbraw/zinc/41/37/01/497413701.db2.gz LTGFXKJFBNAORL-WFASDCNBSA-N -1 1 361.467 3.190 10 0 FGAEMM [O-]c1ccc(OC(F)F)c(Br)c1I ZINC000575681892 505989986 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FGAEMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3C[C@@H]3C)cc2)ccc1F ZINC000075527079 494785157 /nfs/dbraw/zinc/78/51/57/494785157.db2.gz GGOWXNIDWCYEOB-YVEFUNNKSA-N -1 1 362.426 3.073 10 0 FGAEMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H]3C[C@@H]3C)cc2)c1C ZINC000075528804 494785264 /nfs/dbraw/zinc/78/52/64/494785264.db2.gz HKXCQABRGOYFFB-UGSOOPFHSA-N -1 1 358.463 3.242 10 0 FGAEMM C[C@@H]1C[C@@H]1NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000171072872 495712565 /nfs/dbraw/zinc/71/25/65/495712565.db2.gz ACNWOAPGPKWLAR-BZNIZROVSA-N -1 1 364.854 3.279 10 0 FGAEMM COc1cccc(N2CCC[C@H]([N-]c3noc(-c4ccccc4)n3)C2=O)c1 ZINC000302243325 498458221 /nfs/dbraw/zinc/45/82/21/498458221.db2.gz PUQDUGLKVPMYCA-KRWDZBQOSA-N -1 1 364.405 3.353 10 0 FGAEMM C[C@H](NCC(=O)[N-]OCc1ccccc1)c1ccccc1Br ZINC000130693766 700805285 /nfs/dbraw/zinc/80/52/85/700805285.db2.gz JJFRBKZCIRTQPS-ZDUSSCGKSA-N -1 1 363.255 3.348 10 0 FGAEMM C[C@H]1CN(C(=O)Cn2c(=S)[n-]nc2-c2ccc(Cl)cc2)CCS1 ZINC000170901627 705364991 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10 0 FGAEMM CC(C)=CCc1c([O-])cc(O)c2c1OC[C@@H](c1ccc(O)cc1O)C2=O ZINC000000901041 219337496 /nfs/dbraw/zinc/33/74/96/219337496.db2.gz MERHMOCEIBOOMA-AWEZNQCLSA-N -1 1 356.374 3.377 10 0 endogenous,in-man FGAEMM CCN1CCc2c(sc(NC(=O)NC3CCCCC3)c2C(=O)[O-])C1 ZINC000020335584 220321627 /nfs/dbraw/zinc/32/16/27/220321627.db2.gz ONYNYNYXIBTCNF-UHFFFAOYSA-N -1 1 351.472 3.279 10 0 FGAEMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000075542545 494789968 /nfs/dbraw/zinc/78/99/68/494789968.db2.gz YHTVQEKYUJIHJF-CRAIPNDOSA-N -1 1 363.417 3.064 10 0 FGAEMM CN(c1cccnn1)C1CCN(C(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000109640037 494900524 /nfs/dbraw/zinc/90/05/24/494900524.db2.gz VHJNCUOKQPPBIH-UHFFFAOYSA-N -1 1 362.433 3.076 10 0 FGAEMM COC[C@H](C)C(=O)Nc1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000103430575 495230755 /nfs/dbraw/zinc/23/07/55/495230755.db2.gz JJJPLKJDNXJAFY-AWEZNQCLSA-N -1 1 362.451 3.017 10 0 FGAEMM C[C@H]1OCCC[C@@H]1C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000188675930 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