smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2c(Cl)cccc2Cl)C1 ZINC000026154500 202138996 /nfs/dbraw/zinc/13/89/96/202138996.db2.gz XYCDYOGCZKBXGO-ZWNOBZJWSA-N -1 0 333.171 1.434 1 0 EDAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccccc3)S[C@H]12 ZINC000026262005 202139624 /nfs/dbraw/zinc/13/96/24/202139624.db2.gz WXHKIRNBDGUUMP-FDLBOYPASA-N -1 0 349.364 1.052 1 0 EDAFRM CC[C@H](C)[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-] ZINC000027555017 202155733 /nfs/dbraw/zinc/15/57/33/202155733.db2.gz IMTGUGLNCFNYNG-GZMMTYOYSA-N -1 0 345.446 1.120 1 0 EDAFRM Cc1cc2cc(C[P@@](=O)([O-])O)c(C[C@H]([NH3+])C(=O)[O-])nc2cc1C ZINC000029393386 202185792 /nfs/dbraw/zinc/18/57/92/202185792.db2.gz QBJXICJQDYUSFC-LBPRGKRZSA-N -1 0 338.300 1.484 1 0 EDAFRM Cn1ccc2cc(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])ccc21 ZINC000071341310 203093746 /nfs/dbraw/zinc/09/37/46/203093746.db2.gz RGIWFHCPNNRHJK-QXSJWSMHSA-N -1 0 328.368 1.673 1 0 EDAFRM CC1(C)C[C@@H]1C(=O)N/C(=C\CCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000026027601 202137668 /nfs/dbraw/zinc/13/76/68/202137668.db2.gz XQJUAFPRJBEZFD-HXNMRLQTSA-N -1 0 344.433 1.043 1 0 EDAFRM CC1(C)S[C@H]2[C@@H](NC(=O)Nc3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000028249440 202168153 /nfs/dbraw/zinc/16/81/53/202168153.db2.gz LSCPNHFIESJHDY-NHCYSSNCSA-N -1 0 335.385 1.324 1 0 EDAFRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC[C@@H]1Cc2ccsc2CO1 ZINC000071333214 203092845 /nfs/dbraw/zinc/09/28/45/203092845.db2.gz DUVOBMRXSQKSQK-CDCRFNPESA-N -1 0 337.397 1.184 1 0 EDAFRM COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1 ZINC000169300652 533101506 /nfs/dbraw/zinc/10/15/06/533101506.db2.gz REKWHZMALYIKHA-GLXAKMLGSA-N -1 0 329.352 1.623 1 0 EDAFRM CC(C)NC(=O)Nc1c(C(=O)[O-])cnn1C[C@@H](O)c1ccccc1 ZINC000028702079 202175927 /nfs/dbraw/zinc/17/59/27/202175927.db2.gz PDIVUHDWEOSWKT-CYBMUJFWSA-N -1 0 332.360 1.845 1 0 EDAFRM O=C([O-])c1ccc2c(c1)OC(=O)[C@@H](C(=O)NCc1ccccc1)C2 ZINC000028384458 202170621 /nfs/dbraw/zinc/17/06/21/202170621.db2.gz QGIDDXJDDCRFQD-CQSZACIVSA-N -1 0 325.320 1.779 1 0 EDAFRM CN(C(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C)c1ccccn1 ZINC000040520916 213332801 /nfs/dbraw/zinc/33/28/01/213332801.db2.gz PNZDSJFLAUMOCF-UHFFFAOYSA-N -1 0 345.380 1.605 1 0 EDAFRM CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccc(F)cc2S1(=O)=O ZINC000028091399 202165306 /nfs/dbraw/zinc/16/53/06/202165306.db2.gz OMIKOUVTIWWNQI-UHFFFAOYSA-N -1 0 349.343 1.720 1 0 EDAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC(=O)N3CCCC3)[C@H](C)[C@H]12 ZINC000029396699 202185317 /nfs/dbraw/zinc/18/53/17/202185317.db2.gz MQSUGCDYDXJXFL-ZYUZMQFOSA-N -1 0 340.401 1.089 1 0 EDAFRM CCCn1c2[nH]c([C@H]3CCC[C@@H]3C(=O)[O-])nc2c(=O)n(CCC)c1=O ZINC000029556162 202189290 /nfs/dbraw/zinc/18/92/90/202189290.db2.gz JFTHJBIEDWJANN-QWRGUYRKSA-N -1 0 348.403 1.675 1 0 EDAFRM Cc1ccn2cc(CCNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])nc2c1 ZINC000022610640 202088400 /nfs/dbraw/zinc/08/84/00/202088400.db2.gz SYIWVWSNCHJTSP-CABCVRRESA-N -1 0 327.384 1.968 3 0 EDAFRM Cc1ccc2c(c1)S(=O)(=O)N(C)C(C(=O)Nc1ccccn1)=C2[O-] ZINC000028022653 202164198 /nfs/dbraw/zinc/16/41/98/202164198.db2.gz GVFJJQMEGYKTRP-UHFFFAOYSA-N -1 0 345.380 1.889 1 0 EDAFRM O=C(NCc1ccc(F)cc1)C1N=C(c2ccccn2)[N-]C(=O)C1=O ZINC000028644186 202173443 /nfs/dbraw/zinc/17/34/43/202173443.db2.gz WRKSGPVYRPHZKM-UHFFFAOYSA-N -1 0 340.314 1.607 1 0 EDAFRM CCCOc1cc(C(=O)Nc2nnn[n-]2)nc(-c2ccc(N)cc2)c1 ZINC000029251692 202183938 /nfs/dbraw/zinc/18/39/38/202183938.db2.gz LJMRCHDYCMDJOS-UHFFFAOYSA-N -1 0 339.359 1.885 1 0 EDAFRM CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)[O-] ZINC000029474132 202188235 /nfs/dbraw/zinc/18/82/35/202188235.db2.gz IHFRULUQJOUMSO-JTQLQIEISA-N -1 0 348.808 1.217 1 0 EDAFRM C[N@H+](CCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)[O-])CC(=O)[O-] ZINC000026024101 202138145 /nfs/dbraw/zinc/13/81/45/202138145.db2.gz ZBIISKDBQLYGPO-OEMOTLHWSA-N -1 0 340.420 1.694 1 0 EDAFRM O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1 ZINC000027897600 202161300 /nfs/dbraw/zinc/16/13/00/202161300.db2.gz JAEOCKSFMAVRDL-UHFFFAOYSA-N -1 0 328.372 1.586 1 0 EDAFRM CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3/C=C\F)CC1 ZINC000028471137 202171746 /nfs/dbraw/zinc/17/17/46/202171746.db2.gz OAJQVADBJVGRDQ-IHWYPQMZSA-N -1 0 349.337 1.988 1 0 EDAFRM CC1(C)S[C@@H]2[C@H](n3cc(-c4ccncc4)nn3)C(=O)N2[C@H]1C(=O)[O-] ZINC000028869301 202178278 /nfs/dbraw/zinc/17/82/78/202178278.db2.gz BACWDRNUYZNFRD-NTZNESFSSA-N -1 0 345.384 1.028 1 0 EDAFRM CC1(C)S[C@@H]2[C@H](n3cc(-c4cccnc4)nn3)C(=O)N2[C@H]1C(=O)[O-] ZINC000028869304 202178758 /nfs/dbraw/zinc/17/87/58/202178758.db2.gz XASIZKDLYRKOLK-NTZNESFSSA-N -1 0 345.384 1.028 1 0 EDAFRM Cc1c2c(cc(=O)n1CCCO)[n-]n(-c1ccccc1Cl)c2=O ZINC000064447274 202813574 /nfs/dbraw/zinc/81/35/74/202813574.db2.gz VQXIMZFSMHXQNT-UHFFFAOYSA-N -1 0 333.775 1.825 1 0 EDAFRM C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000028765186 135741244 /nfs/dbraw/zinc/74/12/44/135741244.db2.gz VFZWFCNFKARVIJ-UHFFFAOYSA-N -1 0 331.347 1.691 1 0 EDAFRM COC(=O)C1=C([O-])c2c(C)c(C(=O)OC[C@@H]3CCCO3)[nH]c2C[C@H]1C ZINC000101334169 219122340 /nfs/dbraw/zinc/12/23/40/219122340.db2.gz ONXLEUZXCQNZNJ-SUZMYJTESA-N -1 0 349.383 1.823 1 0 EDAFRM Cc1cc2ncn(Cc3cn(CCC[P@@](=O)([O-])O)nn3)c2cc1C ZINC000103279807 219282614 /nfs/dbraw/zinc/28/26/14/219282614.db2.gz UCYAWIMIOLMHGW-UHFFFAOYSA-N -1 0 349.331 1.861 1 0 EDAFRM NC(=O)c1ccc(OC[P@@](=O)([O-])O)c2c1Cc1scnc1-2 ZINC000035017878 213005822 /nfs/dbraw/zinc/00/58/22/213005822.db2.gz APAVSBDDVLUPIF-UHFFFAOYSA-N -1 0 326.270 1.327 1 0 in-vitro EDAFRM CCC[C@@H]([NH2+][C@@H](C)C(=O)N1[C@@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000108741821 283567153 /nfs/dbraw/zinc/56/71/53/283567153.db2.gz ODAIHABQVKJNIY-PDWCTOEPSA-N -1 0 340.420 1.462 1 0 EDAFRM Cn1nccc1-c1nc2c(cc1C(=O)[O-])CCN(C(=O)C1CC1)CC2 ZINC000096067506 303062598 /nfs/dbraw/zinc/06/25/98/303062598.db2.gz LTTWSHWPBYZLGR-UHFFFAOYSA-N -1 0 340.383 1.518 1 0 EDAFRM CC(=O)SCCC(=O)N1C(=O)[C@@H](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000103276299 219281310 /nfs/dbraw/zinc/28/13/10/219281310.db2.gz HQRMSPPUAWPQMJ-KBPBESRZSA-N -1 0 349.408 1.727 1 0 EDAFRM Cc1ccc(S(=O)(=O)[N-]C(=O)n2cnc3ccccc3c2=O)cc1 ZINC000103282036 219282582 /nfs/dbraw/zinc/28/25/82/219282582.db2.gz YYVMOWDTPXDEOP-UHFFFAOYSA-N -1 0 343.364 1.652 1 0 EDAFRM Nc1ncc(-c2cncc([N-]S(=O)(=O)c3ccccc3)c2)cn1 ZINC000073167224 216359386 /nfs/dbraw/zinc/35/93/86/216359386.db2.gz DFBMXBWVMGQTRN-UHFFFAOYSA-N -1 0 327.369 1.922 1 0 EDAFRM C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)[O-] ZINC000013679009 211607486 /nfs/dbraw/zinc/60/74/86/211607486.db2.gz YITXAXNUROIUBD-VIFPVBQESA-N -1 0 343.339 1.084 1 0 EDAFRM O=C([O-])[C@H]1[C@H]2C(=O)N3c4ccccc4[C@@H]4OCC[C@@H]4[C@@H]3[C@@]23C=C[C@@H]1O3 ZINC000169295377 226237884 /nfs/dbraw/zinc/23/78/84/226237884.db2.gz ADBRMMHYTJFVFR-DJLFBQBLSA-N -1 0 339.347 1.517 1 0 EDAFRM Cc1ccn2nc(S(=O)(=O)[N-]c3cccc4ncccc34)nc2n1 ZINC000103286434 219282893 /nfs/dbraw/zinc/28/28/93/219282893.db2.gz BFYHUVMCBVLADN-UHFFFAOYSA-N -1 0 340.368 1.782 1 0 EDAFRM COc1cc(-c2csc(NC(=O)C(=O)[O-])n2)cc(OC)c1OC ZINC000040466919 213310485 /nfs/dbraw/zinc/31/04/85/213310485.db2.gz DQXWQXMZPFOFLI-UHFFFAOYSA-N -1 0 338.341 1.859 1 0 EDAFRM Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)on1 ZINC000100800437 219107534 /nfs/dbraw/zinc/10/75/34/219107534.db2.gz WMZLCOKHVXZWFG-UHFFFAOYSA-N -1 0 335.341 1.482 1 0 EDAFRM O=C([O-])c1cc(CN2CCc3ncccc3C2)c2ccccn2c1=O ZINC000066097814 215009692 /nfs/dbraw/zinc/00/96/92/215009692.db2.gz CURMOVFRTLKISM-UHFFFAOYSA-N -1 0 335.363 1.951 1 0 EDAFRM C[C@@H](NC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(=O)[O-] ZINC000073314888 216376503 /nfs/dbraw/zinc/37/65/03/216376503.db2.gz ZSELGBPTQUIJHC-SECBINFHSA-N -1 0 340.339 1.132 1 0 EDAFRM O=C([O-])CCCNC(=O)c1ccccc1NC(=O)c1ccncc1 ZINC000169333655 226545840 /nfs/dbraw/zinc/54/58/40/226545840.db2.gz RJBCEMWMNCFVRS-UHFFFAOYSA-N -1 0 327.340 1.929 1 0 EDAFRM O=C([O-])[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2 ZINC000103249726 219275290 /nfs/dbraw/zinc/27/52/90/219275290.db2.gz YRSOGVBDTBBBQY-NSHDSACASA-N -1 0 345.467 1.711 1 0 EDAFRM CN1C(C(=O)Nc2cccnc2)=C([O-])c2sccc2S1(=O)=O ZINC000040738720 213380494 /nfs/dbraw/zinc/38/04/94/213380494.db2.gz UADPBLSEOJGQAG-UHFFFAOYSA-N -1 0 337.382 1.643 1 0 EDAFRM O=C([O-])CN1C(=O)S/C(=C/c2coc3ccccc3c2=O)C1=O ZINC000040404065 213299126 /nfs/dbraw/zinc/29/91/26/213299126.db2.gz KJXXIQAZJIHTSX-VZUCSPMQSA-N -1 0 331.305 1.914 1 0 EDAFRM O=C([O-])C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 ZINC000013739762 211626421 /nfs/dbraw/zinc/62/64/21/211626421.db2.gz RDSPPHOSNHTINE-QMMMGPOBSA-N -1 0 339.145 1.414 1 0 EDAFRM [NH3+][C@@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386633 574417692 /nfs/dbraw/zinc/41/76/92/574417692.db2.gz SIOOFUCZBZQYKE-NSHDSACASA-N -1 0 333.344 1.304 1 0 endogenous,in-vitro EDAFRM CCCn1c2[nH]c(C3=C(C(=O)[O-])CCC3)nc2c(=O)n(CCC)c1=O ZINC000100649471 219103805 /nfs/dbraw/zinc/10/38/05/219103805.db2.gz NCXBTLIXNVJPLZ-UHFFFAOYSA-N -1 0 346.387 1.728 1 0 EDAFRM CC(=O)N[C@H](CSC(=O)c1ccccc1OC(C)=O)C(=O)[O-] ZINC000004214291 210144785 /nfs/dbraw/zinc/14/47/85/210144785.db2.gz QLOBGRBOWVVKIE-LLVKDONJSA-N -1 0 325.342 1.075 1 0 in-man EDAFRM O=C1[N-]C(=O)/C(=C\c2ccc(-c3ccc4c(c3)CNC4=O)s2)N1 ZINC000103231569 219273938 /nfs/dbraw/zinc/27/39/38/219273938.db2.gz FUYOHNLRYMIVCL-WUXMJOGZSA-N -1 0 325.349 1.839 1 0 EDAFRM O=CN(O)CC[C@H](c1ccccc1Br)[P@@](=O)([O-])O ZINC000072109070 216010184 /nfs/dbraw/zinc/01/01/84/216010184.db2.gz RCLSPMAONIFPJN-SNVBAGLBSA-N -1 0 338.094 1.906 1 0 EDAFRM CC(=O)N[C@@H](CSC(=O)NCc1ccc(Cl)cc1)C(=O)[O-] ZINC000066259648 215027773 /nfs/dbraw/zinc/02/77/73/215027773.db2.gz WVOHSWAXFOWXKP-NSHDSACASA-N -1 0 330.793 1.872 1 0 EDAFRM CN1CCn2c3cnn(Cc4ccc(F)cc4)c(=O)c3c([O-])c2C1=O ZINC000035857996 213050720 /nfs/dbraw/zinc/05/07/20/213050720.db2.gz MGZQUZOYUZERGN-UHFFFAOYSA-N -1 0 342.330 1.177 1 0 EDAFRM Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)[O-])cc1)C2=O ZINC000072112408 216011389 /nfs/dbraw/zinc/01/13/89/216011389.db2.gz MZYABPFLRPVQCK-UHFFFAOYSA-N -1 0 338.319 1.610 1 0 EDAFRM O=C([O-])CN1C(=O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1=O ZINC000001915475 209805641 /nfs/dbraw/zinc/80/56/41/209805641.db2.gz CQKCKPJRKPLPIK-UHFFFAOYSA-N -1 0 345.138 1.411 1 0 EDAFRM O=C([O-])c1cn2c(n1)c(=O)[nH]c1c2[C@@H](N2CC=CC2=O)c2ccccc2-1 ZINC000001485209 209755332 /nfs/dbraw/zinc/75/53/32/209755332.db2.gz AAHYPUHOANEINX-AWEZNQCLSA-N -1 0 348.318 1.189 1 0 EDAFRM O=C(Nc1cc2c(cc1Cl)[nH]c(=O)n([O-])c2=O)c1ccccc1 ZINC000035050342 213005768 /nfs/dbraw/zinc/00/57/68/213005768.db2.gz XEMZUVPZULSARW-UHFFFAOYSA-N -1 0 331.715 1.833 1 0 EDAFRM Nc1nc(-c2cc(F)cc(F)c2)c(I)c(=O)[n-]1 ZINC000003653756 210071502 /nfs/dbraw/zinc/07/15/02/210071502.db2.gz ZKPLHALDDUBAPZ-UHFFFAOYSA-N -1 0 349.078 1.902 1 0 EDAFRM O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1nnc(-c2ccccc2)s1 ZINC000103282974 219282022 /nfs/dbraw/zinc/28/20/22/219282022.db2.gz SUOFOXVDQKBAPR-MRVPVSSYSA-N -1 0 334.382 1.885 1 0 EDAFRM C[C@H](NC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(=O)[O-] ZINC000073314886 216376111 /nfs/dbraw/zinc/37/61/11/216376111.db2.gz ZSELGBPTQUIJHC-VIFPVBQESA-N -1 0 340.339 1.132 1 0 EDAFRM O=C1N[C@H](Cc2cc(Cl)c([O-])c(Cl)c2)C(=O)N2CCC[C@H]12 ZINC000049386872 214004686 /nfs/dbraw/zinc/00/46/86/214004686.db2.gz QLJFYTMVYIVQDQ-GHMZBOCLSA-N -1 0 329.183 1.731 1 0 EDAFRM CCC[C@H]([NH2+][C@@H](C)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-])C(=O)[O-] ZINC000253686254 581093494 /nfs/dbraw/zinc/09/34/94/581093494.db2.gz ODAIHABQVKJNIY-VJTDZRGJSA-N -1 0 340.420 1.462 1 0 EDAFRM Nc1nc2c(nnn2Cc2cccc(C(=O)[O-])c2)c(-c2ccco2)n1 ZINC000040873834 213395623 /nfs/dbraw/zinc/39/56/23/213395623.db2.gz ZAHCXPSOPNDRKR-UHFFFAOYSA-N -1 0 336.311 1.810 1 0 EDAFRM Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)[O-])cc3)ccc2n1 ZINC000169333774 226545985 /nfs/dbraw/zinc/54/59/85/226545985.db2.gz LEVYKBRRLUZANL-UHFFFAOYSA-N -1 0 337.339 1.655 1 0 EDAFRM C[C@]12CC(=O)[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004452035 300857295 /nfs/dbraw/zinc/85/72/95/300857295.db2.gz QBBIKAMODROGHL-OSLDLMBLSA-N -1 0 327.336 1.880 2 0 EDAFRM C[C@H](NC(=O)c1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000028018640 581095432 /nfs/dbraw/zinc/09/54/32/581095432.db2.gz IVSIKUBKIZKDQJ-JSGCOSHPSA-N -1 0 346.383 1.230 1 0 EDAFRM COc1ccc(C(=O)[O-])c2c1C[C@](C)([C@@H]1CC[C@](C)(O)[C@H](O)C1)O2 ZINC000026493918 212522032 /nfs/dbraw/zinc/52/20/32/212522032.db2.gz UZFNIGMSWUTAOE-CVDRPOFXSA-N -1 0 336.384 1.999 1 0 EDAFRM O=C([O-])c1cc(CN2CCc3ccncc3C2)c2ccccn2c1=O ZINC000066097811 215010565 /nfs/dbraw/zinc/01/05/65/215010565.db2.gz LYVODZMUXINBFS-UHFFFAOYSA-N -1 0 335.363 1.951 1 0 EDAFRM O=C(Cc1ccc(I)cc1)NC[P@@H](=O)[O-] ZINC000003870423 210081965 /nfs/dbraw/zinc/08/19/65/210081965.db2.gz NJMHQBSYSLWOQF-UHFFFAOYSA-N -1 0 339.069 1.374 1 0 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