smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-n2c(O)c(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c(=O)[nH]c2=O)cc1 ZINC000002738840 132256728 /nfs/dbraw/zinc/25/67/28/132256728.db2.gz WRRYSFFNHXZGIJ-GZTJUZNOSA-N 0 2 446.419 1.515 50 10 IDCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC(N)=O)c1 ZINC000014010991 132355861 /nfs/dbraw/zinc/35/58/61/132355861.db2.gz IBEBSDVFSWWVOV-LZYBPNLTSA-N 0 2 429.816 1.879 50 10 IDCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 ZINC000013897836 556330274 /nfs/dbraw/zinc/33/02/74/556330274.db2.gz GYKUKBKKLPETCS-DHDCSXOGSA-N 0 2 427.369 1.947 50 10 IDCALN COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[nH]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000013681380 556710736 /nfs/dbraw/zinc/71/07/36/556710736.db2.gz NPNMFKACNFKBGU-CJAAZZPWSA-N 0 2 437.474 1.191 50 10 IDCALN COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079602 568639642 /nfs/dbraw/zinc/63/96/42/568639642.db2.gz YSUZZFBJFJABNK-LLVKDONJSA-N 0 2 442.544 1.805 50 10 IDCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCOCC1 ZINC000009331536 132313815 /nfs/dbraw/zinc/31/38/15/132313815.db2.gz SHXCAEXDAMNZOE-FMIVXFBMSA-N 0 2 442.213 1.435 50 10 IDCALN COC(=O)[C@@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000020589001 523593591 /nfs/dbraw/zinc/59/35/91/523593591.db2.gz NGUWQSSHKAFLPM-XUDLPTGHSA-N 0 2 439.424 1.241 50 10 IDCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000004456760 556299674 /nfs/dbraw/zinc/29/96/74/556299674.db2.gz NQZHKVRQXKQASD-WJDWOHSUSA-N 0 2 449.872 1.685 50 10 IDCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C\NN1CCCCC1 ZINC000004506032 556358497 /nfs/dbraw/zinc/35/84/97/556358497.db2.gz AZBNDDVHEIDLFJ-RAXLEYEMSA-N 0 2 440.241 1.748 50 10 IDCALN CC(C)c1ccc(N2C(=O)C(=CN[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000020358693 557011776 /nfs/dbraw/zinc/01/17/76/557011776.db2.gz KTAFVAYRGTYUSS-HTRKUNOGSA-N 0 2 427.486 1.450 50 10 IDCALN CC(C)c1ccc(N2C(=O)C(=CN[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000020358693 557011778 /nfs/dbraw/zinc/01/17/78/557011778.db2.gz KTAFVAYRGTYUSS-HTRKUNOGSA-N 0 2 427.486 1.450 50 10 IDCALN COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[nH]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000101489252 557288250 /nfs/dbraw/zinc/28/82/50/557288250.db2.gz NPNMFKACNFKBGU-IGVUGNCQSA-N 0 2 437.474 1.191 50 10 IDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1 ZINC000008440463 132281925 /nfs/dbraw/zinc/28/19/25/132281925.db2.gz GOIZGOWZMMFEKF-ATVHPVEESA-N 0 2 428.470 1.824 50 10 IDCALN CC(C)c1ccc(N2C(=O)C(=CN[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000020358691 557011792 /nfs/dbraw/zinc/01/17/92/557011792.db2.gz KTAFVAYRGTYUSS-LRQZKABGSA-N 0 2 427.486 1.450 50 10 IDCALN CC(C)c1ccc(N2C(=O)C(=CN[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])C(=O)NC2=S)cc1 ZINC000020358691 557011794 /nfs/dbraw/zinc/01/17/94/557011794.db2.gz KTAFVAYRGTYUSS-LRQZKABGSA-N 0 2 427.486 1.450 50 10 IDCALN COc1ccccc1NS(=O)(=O)c1cc(NC=C2C(=O)NC(=O)NC2=O)ccc1C ZINC000009439644 569535070 /nfs/dbraw/zinc/53/50/70/569535070.db2.gz YHLULSHXWAPGFN-UHFFFAOYSA-N 0 2 430.442 1.466 50 10 IDCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCCCC1 ZINC000016946476 556649893 /nfs/dbraw/zinc/64/98/93/556649893.db2.gz AZBNDDVHEIDLFJ-JLHYYAGUSA-N 0 2 440.241 1.953 50 10 IDCALN CN(C)S(=O)(=O)N1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCC4)CC1 ZINC000079480637 569330835 /nfs/dbraw/zinc/33/08/35/569330835.db2.gz JSXSASKAXGPAJV-UHFFFAOYSA-N 0 2 441.937 1.565 50 10 IDCALN Cc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O ZINC000095479734 569373798 /nfs/dbraw/zinc/37/37/98/569373798.db2.gz LMXJXLUOQHGIFC-UHFFFAOYSA-N 0 2 429.926 1.693 50 10 IDCALN COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[nH]n([C@@H]2CCS(=O)(=O)C2)c1=O ZINC000101489248 557288262 /nfs/dbraw/zinc/28/82/62/557288262.db2.gz NPNMFKACNFKBGU-ZMTLZGASSA-N 0 2 437.474 1.191 50 10 IDCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O ZINC000015945140 556566628 /nfs/dbraw/zinc/56/66/28/556566628.db2.gz MOCUEUGPGJDDEE-ZSOIEALJSA-N 0 2 429.816 1.879 50 10 IDCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000100731522 557272684 /nfs/dbraw/zinc/27/26/84/557272684.db2.gz FSWYWBTYCIONRZ-VGVSSDJJSA-N 0 2 432.392 1.963 50 10 IDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000101350034 557279797 /nfs/dbraw/zinc/27/97/97/557279797.db2.gz UGYRODYHKRJHIY-LFIBNONCSA-N 0 2 449.872 1.685 50 10 IDCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)c1 ZINC000002393464 132253550 /nfs/dbraw/zinc/25/35/50/132253550.db2.gz JBIDNQWJUCBULC-UVTDQMKNSA-N 0 2 425.397 1.689 50 10 IDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)c1 ZINC000013590374 132351317 /nfs/dbraw/zinc/35/13/17/132351317.db2.gz XNSIIYSJSIPWAS-ATVHPVEESA-N 0 2 428.470 1.824 50 10 IDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OCC(N)=O)c3)C2=O)cc1 ZINC000013914085 132355434 /nfs/dbraw/zinc/35/54/34/132355434.db2.gz 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COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019079605 568639725 /nfs/dbraw/zinc/63/97/25/568639725.db2.gz YSUZZFBJFJABNK-NSHDSACASA-N 0 2 442.544 1.805 50 10 IDCALN CC(=O)N1CC[NH+](CCNC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000001850791 568741801 /nfs/dbraw/zinc/74/18/01/568741801.db2.gz QKYPGESYNOWWEL-XDJHFCHBSA-N 0 2 435.484 1.060 50 10 IDCALN COC(=O)[C@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000020589004 523908775 /nfs/dbraw/zinc/90/87/75/523908775.db2.gz NGUWQSSHKAFLPM-FSEPTYSPSA-N 0 2 439.424 1.241 50 10 IDCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCc3cc(OC)cc(OC)c3)C2=O)c1 ZINC000019608187 556831276 /nfs/dbraw/zinc/83/12/76/556831276.db2.gz MPUDGJCOCLYSQK-ATVHPVEESA-N 0 2 441.440 1.978 50 10 IDCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000100221820 557248939 /nfs/dbraw/zinc/24/89/39/557248939.db2.gz FSWYWBTYCIONRZ-HEUOVEHFSA-N 0 2 432.392 1.963 50 10 IDCALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc2nsnc21 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