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-])CCC(=O)Nc1cc(COC(=O)CCC(=O)[O-])cc(Nc2c3ccccc3nc3ccccc32)c1 ZINC000003799484 561682527 /nfs/dbraw/zinc/68/25/27/561682527.db2.gz UYAHPJAYAPUFBJ-UHFFFAOYSA-N -2 3 515.522 4.843 1 10 KJCFHL COCc1cc(O)c([O-])c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000013379252 561711652 /nfs/dbraw/zinc/71/16/52/561711652.db2.gz IPYUYPHYIFALPM-UHFFFAOYSA-N -2 3 512.976 4.534 1 10 KJCFHL O=C([O-])[C@@H](Cc1cc(O)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000028872155 561974379 /nfs/dbraw/zinc/97/43/79/561974379.db2.gz SVFYFOYQVOGZFH-QMMMGPOBSA-N -3 3 510.960 4.502 1 10 KJCFHL O=C([O-])[C@H](Cc1cc(O)c([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000028872160 561974400 /nfs/dbraw/zinc/97/44/00/561974400.db2.gz SVFYFOYQVOGZFH-MRVPVSSYSA-N -3 3 510.960 4.502 1 10 KJCFHL CCOCc1cc(O)c([O-])c(Br)c1Cc1cc(O)c([O-])c(Br)c1Br ZINC000049867643 562689586 /nfs/dbraw/zinc/68/95/86/562689586.db2.gz YJGSNOSAXNQODO-UHFFFAOYSA-N -2 3 527.003 4.924 1 10 KJCFHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1)c1cccc(Br)c1 ZINC000049872204 562689840 /nfs/dbraw/zinc/68/98/40/562689840.db2.gz HYLMKZGTSAHCOL-UHFFFAOYSA-N -2 3 546.262 4.813 1 10 KJCFHL CC(C)Cc1ccc([C@@H](C)C(=O)OCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084653873 562747045 /nfs/dbraw/zinc/74/70/45/562747045.db2.gz DEHADMOVTQEUKY-QGZVFWFLSA-N -2 3 516.546 4.575 1 10 KJCFHL CC(C)Cc1ccc([C@H](C)C(=O)OCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084653874 562747059 /nfs/dbraw/zinc/74/70/59/562747059.db2.gz DEHADMOVTQEUKY-KRWDZBQOSA-N -2 3 516.546 4.575 1 10 KJCFHL CC(C)Cc1ccc([C@@H](C)C(=O)OCCOCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084653875 562747068 /nfs/dbraw/zinc/74/70/68/562747068.db2.gz ZXLHTNIQEOZIJD-LJQANCHMSA-N -2 3 560.599 4.592 1 10 KJCFHL CC(C)Cc1ccc([C@H](C)C(=O)OCCOCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084653876 562747062 /nfs/dbraw/zinc/74/70/62/562747062.db2.gz ZXLHTNIQEOZIJD-IBGZPJMESA-N -2 3 560.599 4.592 1 10 KJCFHL CC(C)Cc1ccc([C@@H](C)C(=O)OCCOCCOCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084654281 562747205 /nfs/dbraw/zinc/74/72/05/562747205.db2.gz JCZKDKSPKPKWOI-OAQYLSRUSA-N -2 3 604.652 4.609 1 10 KJCFHL CC(C)Cc1ccc([C@H](C)C(=O)OCCOCCOCCOC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)cc1 ZINC000084654284 562747199 /nfs/dbraw/zinc/74/71/99/562747199.db2.gz JCZKDKSPKPKWOI-NRFANRHFSA-N -2 3 604.652 4.609 1 10 KJCFHL COc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc(Sc4nnn[n-]4)c([O-])c4ccccc34)cc2)cc1 ZINC000084654721 562747324 /nfs/dbraw/zinc/74/73/24/562747324.db2.gz WSVIZTGUIZQNCQ-UHFFFAOYSA-N -3 3 505.581 4.686 1 10 KJCFHL COc1ccc2cc([C@H](C)C(=O)OCCOC(=O)c3cc([O-])c4c(c3)C(=O)c3cccc([O-])c3C4=O)ccc2c1 ZINC000084756964 562752327 /nfs/dbraw/zinc/75/23/27/562752327.db2.gz ZXEFBDPCKSQMFW-INIZCTEOSA-N -2 3 540.524 4.539 1 10 KJCFHL COc1ccc2cc([C@@H](C)C(=O)OCCOC(=O)c3cc([O-])c4c(c3)C(=O)c3cccc([O-])c3C4=O)ccc2c1 ZINC000084756966 562752358 /nfs/dbraw/zinc/75/23/58/562752358.db2.gz ZXEFBDPCKSQMFW-MRXNPFEDSA-N -2 3 540.524 4.539 1 10 KJCFHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000095551969 562760504 /nfs/dbraw/zinc/76/05/04/562760504.db2.gz JIJQRBWJNKPMEO-FTJVUQKVSA-N -2 3 809.954 4.502 1 10 KJCFHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN5CCN(C)CC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000095551970 562760479 /nfs/dbraw/zinc/76/04/79/562760479.db2.gz JIJQRBWJNKPMEO-CLDSWTTDSA-N -2 3 809.954 4.502 1 10 KJCFHL Cc1ccccc1S(=O)(=O)[N-]c1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c2ccccc12 ZINC000100115025 562806853 /nfs/dbraw/zinc/80/68/53/562806853.db2.gz XIDSBKAFQBQCKH-FQEVSTJZSA-N -2 3 509.502 4.821 1 10 KJCFHL Cc1ccccc1S(=O)(=O)[N-]c1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c2ccccc12 ZINC000100115025 562806852 /nfs/dbraw/zinc/80/68/52/562806852.db2.gz XIDSBKAFQBQCKH-FQEVSTJZSA-N -3 3 509.502 4.821 1 10 KJCFHL Cc1ccccc1S(=O)(=O)[N-]c1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c2ccccc12 ZINC000100115028 562806832 /nfs/dbraw/zinc/80/68/32/562806832.db2.gz XIDSBKAFQBQCKH-HXUWFJFHSA-N -2 3 509.502 4.821 1 10 KJCFHL Cc1ccccc1S(=O)(=O)[N-]c1cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c2ccccc12 ZINC000100115028 562806831 /nfs/dbraw/zinc/80/68/31/562806831.db2.gz XIDSBKAFQBQCKH-HXUWFJFHSA-N -3 3 509.502 4.821 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(C)cc1 ZINC000103236040 562818794 /nfs/dbraw/zinc/81/87/94/562818794.db2.gz BCHPYAUZESKGET-MHZLTWQESA-N -2 3 523.478 4.876 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(C)cc1 ZINC000103236042 562818779 /nfs/dbraw/zinc/81/87/79/562818779.db2.gz BCHPYAUZESKGET-HHHXNRCGSA-N -2 3 523.478 4.876 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(F)c1 ZINC000103236044 562818764 /nfs/dbraw/zinc/81/87/64/562818764.db2.gz AILYAPHQOPAVRP-SANMLTNESA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(F)c1 ZINC000103236046 562818797 /nfs/dbraw/zinc/81/87/97/562818797.db2.gz AILYAPHQOPAVRP-AREMUKBSSA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(F)cc1 ZINC000103236069 562818827 /nfs/dbraw/zinc/81/88/27/562818827.db2.gz YQRDOTNIPQWZCX-SANMLTNESA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(F)cc1 ZINC000103236071 562818785 /nfs/dbraw/zinc/81/87/85/562818785.db2.gz YQRDOTNIPQWZCX-AREMUKBSSA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1F ZINC000103236073 562818749 /nfs/dbraw/zinc/81/87/49/562818749.db2.gz UHPYQCZDDAIUFR-SANMLTNESA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1F ZINC000103236075 562818758 /nfs/dbraw/zinc/81/87/58/562818758.db2.gz UHPYQCZDDAIUFR-AREMUKBSSA-N -2 3 527.441 4.707 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(OC)c1 ZINC000103236093 562818761 /nfs/dbraw/zinc/81/87/61/562818761.db2.gz DOHCPDHSJKWKRU-MHZLTWQESA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(OC)c1 ZINC000103236095 562818782 /nfs/dbraw/zinc/81/87/82/562818782.db2.gz DOHCPDHSJKWKRU-HHHXNRCGSA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1OC ZINC000103236097 562818755 /nfs/dbraw/zinc/81/87/55/562818755.db2.gz HACPXPTUYWMAJV-MHZLTWQESA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1OC ZINC000103236099 562818752 /nfs/dbraw/zinc/81/87/52/562818752.db2.gz HACPXPTUYWMAJV-HHHXNRCGSA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1 ZINC000103236101 562818767 /nfs/dbraw/zinc/81/87/67/562818767.db2.gz LOKLADRQFKBNHM-SANMLTNESA-N -2 3 509.451 4.568 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccccc1 ZINC000103236103 562818806 /nfs/dbraw/zinc/81/88/06/562818806.db2.gz LOKLADRQFKBNHM-AREMUKBSSA-N -2 3 509.451 4.568 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(OC)cc1 ZINC000103236112 562818839 /nfs/dbraw/zinc/81/88/39/562818839.db2.gz CIJMVATYTCDVKO-MHZLTWQESA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1ccc(OC)cc1 ZINC000103236115 562818881 /nfs/dbraw/zinc/81/88/81/562818881.db2.gz CIJMVATYTCDVKO-HHHXNRCGSA-N -2 3 539.477 4.577 1 10 KJCFHL CCOP(=O)(OCC)[C@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(C)c1 ZINC000103237862 562819083 /nfs/dbraw/zinc/81/90/83/562819083.db2.gz FFJRXNUGYGLQAN-MHZLTWQESA-N -2 3 523.478 4.876 1 10 KJCFHL CCOP(=O)(OCC)[C@@H](NC(=O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O)c1cccc(C)c1 ZINC000103237864 562819116 /nfs/dbraw/zinc/81/91/16/562819116.db2.gz FFJRXNUGYGLQAN-HHHXNRCGSA-N -2 3 523.478 4.876 1 10 KJCFHL O=S(=O)([N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12)c1ccc(F)c(Cl)c1 ZINC000103267372 562822393 /nfs/dbraw/zinc/82/23/93/562822393.db2.gz FMEJJYXVRRMROM-UHFFFAOYSA-N -3 3 501.952 4.956 1 10 KJCFHL O=S(=O)([N-]c1cc(Sc2ncnc3nc[n-]c32)c([O-])c2ccccc12)c1cccc2cccnc21 ZINC000103267383 562822388 /nfs/dbraw/zinc/82/23/88/562822388.db2.gz VZDOKOWZRZHXFB-UHFFFAOYSA-N -3 3 500.565 4.712 1 10 KJCFHL COc1cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c([O-])c(CN6CCOCC6)c5ccn4c3c(=O)oc2cc1[O-] ZINC000299828213 562884397 /nfs/dbraw/zinc/88/43/97/562884397.db2.gz SVXNZGLVQKSHOT-UHFFFAOYSA-N -2 3 598.608 4.994 1 10 KJCFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844141 562889137 /nfs/dbraw/zinc/88/91/37/562889137.db2.gz MLCFJDJPAIZRMR-KQNUVDABSA-N -2 3 754.874 4.816 1 10 KJCFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844142 562889135 /nfs/dbraw/zinc/88/91/35/562889135.db2.gz MLCFJDJPAIZRMR-LJPVAMGGSA-N -2 3 754.874 4.816 1 10 KJCFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844143 562889182 /nfs/dbraw/zinc/88/91/82/562889182.db2.gz MLCFJDJPAIZRMR-QDMUFACWSA-N -2 3 754.874 4.816 1 10 KJCFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844144 562889154 /nfs/dbraw/zinc/88/91/54/562889154.db2.gz MLCFJDJPAIZRMR-WXNACNMUSA-N -2 3 754.874 4.816 1 10 KJCFHL CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(CN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299849592 562890504 /nfs/dbraw/zinc/89/05/04/562890504.db2.gz MLCFJDJPAIZRMR-WQDCEMHHSA-N -2 3 754.874 4.816 1 10 KJCFHL CN(C)c1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(N(C)C)cc3)c3ccccc23)cc1 ZINC000473154925 562902281 /nfs/dbraw/zinc/90/22/81/562902281.db2.gz MUTMGIXCDHKCCS-UHFFFAOYSA-N -2 3 524.668 4.573 1 10 KJCFHL