smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817975 521093861 /nfs/dbraw/zinc/09/38/61/521093861.db2.gz MFPKJXBDDQTXDZ-VXKWHMMOSA-N 1 2 466.538 2.232 40 10 JECBLO Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)c1C ZINC000408526139 570185851 /nfs/dbraw/zinc/18/58/51/570185851.db2.gz AFGXKIUIWHTIPX-SSZFMOIBSA-N 1 2 489.536 2.216 40 10 JECBLO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000100149249 569754049 /nfs/dbraw/zinc/75/40/49/569754049.db2.gz SQVJWCWLTFSAAN-JWGURIENSA-N 1 2 480.500 2.388 40 10 JECBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000408527326 570186328 /nfs/dbraw/zinc/18/63/28/570186328.db2.gz DIHKLULRWIMPNT-QINSGFPZSA-N 1 2 495.927 2.253 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817903 556384650 /nfs/dbraw/zinc/38/46/50/556384650.db2.gz MUDPFNGEPKXJGF-GOTSBHOMSA-N 1 2 496.564 2.241 40 10 JECBLO Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)s2)c1 ZINC000223359008 569908586 /nfs/dbraw/zinc/90/85/86/569908586.db2.gz ZBNQMYNFCUCMOU-UHFFFAOYSA-N 1 2 486.623 2.329 40 10 JECBLO COc1ccc(N2CCN(CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257304948 570139855 /nfs/dbraw/zinc/13/98/55/570139855.db2.gz SNVHFVBYIQBJNH-QFIPXVFZSA-N 1 2 450.543 2.097 40 10 JECBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)cc1C ZINC000408526648 570186105 /nfs/dbraw/zinc/18/61/05/570186105.db2.gz BXKXZJQVEJIURJ-GHRIWEEISA-N 1 2 489.536 2.216 40 10 JECBLO COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1O ZINC000100130644 569753428 /nfs/dbraw/zinc/75/34/28/569753428.db2.gz ZXWDWYSITBIUGA-RGKFVRLKSA-N 1 2 496.907 2.294 40 10 JECBLO CN(C)c1c(I)cc([C@H]2NC(=O)CC[NH2+]2)cc1I ZINC000408736719 570030555 /nfs/dbraw/zinc/03/05/55/570030555.db2.gz GDXPLQUXZUEFHK-GFCCVEGCSA-N 1 2 471.080 2.070 40 10 JECBLO CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O ZINC000009968589 195041282 /nfs/dbraw/zinc/04/12/82/195041282.db2.gz MXGAIUNQEBMILM-MAUQACMESA-N 1 2 490.516 2.026 40 10 JECBLO CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O ZINC000009968589 195041284 /nfs/dbraw/zinc/04/12/84/195041284.db2.gz MXGAIUNQEBMILM-MAUQACMESA-N 1 2 490.516 2.026 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817901 556384676 /nfs/dbraw/zinc/38/46/76/556384676.db2.gz MUDPFNGEPKXJGF-PKTZIBPZSA-N 1 2 496.564 2.241 40 10 JECBLO Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)s2)cc1 ZINC000224121442 569933847 /nfs/dbraw/zinc/93/38/47/569933847.db2.gz USKCIKMBVAVXNF-UHFFFAOYSA-N 1 2 486.623 2.329 40 10 JECBLO COc1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257207670 570110154 /nfs/dbraw/zinc/11/01/54/570110154.db2.gz BIRPPWYMMSOFMH-QHCPKHFHSA-N 1 2 464.570 2.108 40 10 JECBLO COc1cccc([C@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1O ZINC000015276769 555892196 /nfs/dbraw/zinc/89/21/96/555892196.db2.gz ZXWDWYSITBIUGA-LFALDJFMSA-N 1 2 496.907 2.294 40 10 JECBLO COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1O ZINC000015276769 555892198 /nfs/dbraw/zinc/89/21/98/555892198.db2.gz ZXWDWYSITBIUGA-LFALDJFMSA-N 1 2 496.907 2.294 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817899 556384482 /nfs/dbraw/zinc/38/44/82/556384482.db2.gz MUDPFNGEPKXJGF-XZOQPEGZSA-N 1 2 496.564 2.241 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817972 556384971 /nfs/dbraw/zinc/38/49/71/556384971.db2.gz MFPKJXBDDQTXDZ-YADHBBJMSA-N 1 2 466.538 2.232 40 10 JECBLO CN(C)c1c(I)cc([C@@H]2NC(=O)CC[NH2+]2)cc1I ZINC000408736720 570030539 /nfs/dbraw/zinc/03/05/39/570030539.db2.gz GDXPLQUXZUEFHK-LBPRGKRZSA-N 1 2 471.080 2.070 40 10 JECBLO COc1ccc(N2CCN(CC(=O)Nc3ccc4[nH]c(C)[nH+]c4c3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257304947 570139905 /nfs/dbraw/zinc/13/99/05/570139905.db2.gz SNVHFVBYIQBJNH-JOCHJYFZSA-N 1 2 450.543 2.097 40 10 JECBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)CC1 ZINC000408537022 570190629 /nfs/dbraw/zinc/19/06/29/570190629.db2.gz YVBOHWKUYKGYLZ-QINSGFPZSA-N 1 2 495.927 2.253 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817896 556384712 /nfs/dbraw/zinc/38/47/12/556384712.db2.gz MUDPFNGEPKXJGF-DHIUTWEWSA-N 1 2 496.564 2.241 40 10 JECBLO Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)c1 ZINC000408536272 570190284 /nfs/dbraw/zinc/19/02/84/570190284.db2.gz VQHWOHJPOMGJJS-DTQAZKPQSA-N 1 2 489.536 2.216 40 10 JECBLO COCCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928863 555980427 /nfs/dbraw/zinc/98/04/27/555980427.db2.gz FCPBESNESIGAGX-XMMPIXPASA-N 1 2 465.602 2.301 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000102999860 569831255 /nfs/dbraw/zinc/83/12/55/569831255.db2.gz MXGAIUNQEBMILM-LMMUWCHVSA-N 1 2 490.516 2.026 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817970 521093179 /nfs/dbraw/zinc/09/31/79/521093179.db2.gz MFPKJXBDDQTXDZ-FCHUYYIVSA-N 1 2 466.538 2.232 40 10 JECBLO CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1O ZINC000015240813 555890339 /nfs/dbraw/zinc/89/03/39/555890339.db2.gz MXGAIUNQEBMILM-JJEXOMBSSA-N 1 2 490.516 2.026 40 10 JECBLO CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1O ZINC000015240813 555890341 /nfs/dbraw/zinc/89/03/41/555890341.db2.gz MXGAIUNQEBMILM-JJEXOMBSSA-N 1 2 490.516 2.026 40 10 JECBLO COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000022928859 555980596 /nfs/dbraw/zinc/98/05/96/555980596.db2.gz FCPBESNESIGAGX-DEOSSOPVSA-N 1 2 465.602 2.301 40 10 JECBLO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000019817968 556384867 /nfs/dbraw/zinc/38/48/67/556384867.db2.gz MFPKJXBDDQTXDZ-FGZHOGPDSA-N 1 2 466.538 2.232 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000250515228 570079064 /nfs/dbraw/zinc/07/90/64/570079064.db2.gz MXGAIUNQEBMILM-YRKFHGTDSA-N 1 2 490.516 2.026 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000250515228 570079066 /nfs/dbraw/zinc/07/90/66/570079066.db2.gz MXGAIUNQEBMILM-YRKFHGTDSA-N 1 2 490.516 2.026 40 10 JECBLO COc1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)[nH+]c(C)n4C)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257207669 570110150 /nfs/dbraw/zinc/11/01/50/570110150.db2.gz BIRPPWYMMSOFMH-HSZRJFAPSA-N 1 2 464.570 2.108 40 10 JECBLO Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)c(C)c1 ZINC000408527191 570186262 /nfs/dbraw/zinc/18/62/62/570186262.db2.gz FJEXLHCXNOFBIM-DTQAZKPQSA-N 1 2 489.536 2.216 40 10 JECBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)CC1 ZINC000408538743 570191208 /nfs/dbraw/zinc/19/12/08/570191208.db2.gz QBWNPCOTTOSZSD-OUKQBFOZSA-N 1 2 495.927 2.253 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000015240810 555890435 /nfs/dbraw/zinc/89/04/35/555890435.db2.gz MXGAIUNQEBMILM-JYEBCORGSA-N 1 2 490.516 2.026 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O ZINC000015240810 555890437 /nfs/dbraw/zinc/89/04/37/555890437.db2.gz MXGAIUNQEBMILM-JYEBCORGSA-N 1 2 490.516 2.026 40 10 JECBLO Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)s1 ZINC000225870200 570025832 /nfs/dbraw/zinc/02/58/32/570025832.db2.gz BUNTWQWFUUXPAT-UHFFFAOYSA-N 1 2 486.623 2.329 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH+]c[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000009968590 195041324 /nfs/dbraw/zinc/04/13/24/195041324.db2.gz MXGAIUNQEBMILM-FUSMBFRDSA-N 1 2 490.516 2.026 40 10 JECBLO CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c[nH+]3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000009968590 195041327 /nfs/dbraw/zinc/04/13/27/195041327.db2.gz MXGAIUNQEBMILM-FUSMBFRDSA-N 1 2 490.516 2.026 40 10 JECBLO