smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cnnc1[C@H]1CCC[N@@H+](CCN2C(=O)NC(C)(C)C2=O)C1 ZINC000161273541 436887907 /nfs/dbraw/zinc/88/79/07/436887907.db2.gz XTZRCVDAKQOBRL-LBPRGKRZSA-N 1 1 334.424 0.808 10 70 ECIEMO Cn1cc(S(=O)(=O)NCC[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)cn1 ZINC000161010417 436884037 /nfs/dbraw/zinc/88/40/37/436884037.db2.gz XKDQXDOMFDKCOK-UKRRQHHQSA-N 1 1 342.465 0.325 10 70 ECIEMO CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161126121 436883934 /nfs/dbraw/zinc/88/39/34/436883934.db2.gz HGXZQXKBSQSIAI-CQSZACIVSA-N 1 1 349.483 0.260 10 70 ECIEMO CN(CCN(C)C1CC[NH+](C)CC1)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161126121 436883937 /nfs/dbraw/zinc/88/39/37/436883937.db2.gz HGXZQXKBSQSIAI-CQSZACIVSA-N 1 1 349.483 0.260 10 70 ECIEMO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1 ZINC000161102110 436883527 /nfs/dbraw/zinc/88/35/27/436883527.db2.gz RPCOKPXSHVOKAV-QFBILLFUSA-N 1 1 349.475 0.694 10 70 ECIEMO CN(CC[N@@H+](C)C[C@H](O)CN1CCOCC1)Cc1ccc(F)cc1 ZINC000160086048 436867456 /nfs/dbraw/zinc/86/74/56/436867456.db2.gz KSTGIIUAKKAUQG-SFHVURJKSA-N 1 1 339.455 0.882 10 70 ECIEMO CN(CC[N@H+](C)Cc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000160086048 436867460 /nfs/dbraw/zinc/86/74/60/436867460.db2.gz KSTGIIUAKKAUQG-SFHVURJKSA-N 1 1 339.455 0.882 10 70 ECIEMO CN(CC[N@@H+](C)Cc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000160086048 436867464 /nfs/dbraw/zinc/86/74/64/436867464.db2.gz KSTGIIUAKKAUQG-SFHVURJKSA-N 1 1 339.455 0.882 10 70 ECIEMO COC(=O)Cn1cc(CC[N@H+]2CCC[C@@H](n3cc(C)cn3)C2)nn1 ZINC000160009120 533789263 /nfs/dbraw/zinc/78/92/63/533789263.db2.gz RKRAFCSJWCJDHV-OAHLLOKOSA-N 1 1 332.408 0.836 10 70 ECIEMO C[C@@H](NC(=O)[C@H]1COCC[NH2+]1)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000160754092 263147588 /nfs/dbraw/zinc/14/75/88/263147588.db2.gz VVBRZUHQYVRXAM-BXKDBHETSA-N 1 1 330.381 0.395 10 70 ECIEMO COc1ncncc1NC(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000161176568 436885171 /nfs/dbraw/zinc/88/51/71/436885171.db2.gz HIFNGHWHUUWCBO-UHFFFAOYSA-N 1 1 345.407 0.959 10 70 ECIEMO COc1ncncc1NC(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000161176568 436885175 /nfs/dbraw/zinc/88/51/75/436885175.db2.gz HIFNGHWHUUWCBO-UHFFFAOYSA-N 1 1 345.407 0.959 10 70 ECIEMO CCOCC[N@H+]1CCN(CCc2cn(CC(=O)OC)nn2)C[C@@H]1C ZINC000159924138 436866149 /nfs/dbraw/zinc/86/61/49/436866149.db2.gz VPKWYPQMLMDMKO-AWEZNQCLSA-N 1 1 339.440 0.036 10 70 ECIEMO CCOCCN1CCN(CCc2cn(CC(=O)OC)nn2)C[C@@H]1C ZINC000159924138 436866154 /nfs/dbraw/zinc/86/61/54/436866154.db2.gz VPKWYPQMLMDMKO-AWEZNQCLSA-N 1 1 339.440 0.036 10 70 ECIEMO CCOCCN1CC[N@H+](CCc2cn(CC(=O)OC)nn2)C[C@@H]1C ZINC000159924138 436866159 /nfs/dbraw/zinc/86/61/59/436866159.db2.gz VPKWYPQMLMDMKO-AWEZNQCLSA-N 1 1 339.440 0.036 10 70 ECIEMO CCOCCN1CC[N@@H+](CCc2cn(CC(=O)OC)nn2)C[C@@H]1C ZINC000159924138 436866163 /nfs/dbraw/zinc/86/61/63/436866163.db2.gz VPKWYPQMLMDMKO-AWEZNQCLSA-N 1 1 339.440 0.036 10 70 ECIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CC[C@H](C(N)=O)O1 ZINC000160343835 436871799 /nfs/dbraw/zinc/87/17/99/436871799.db2.gz SKOXDKDORWNKMO-HZSPNIEDSA-N 1 1 326.441 0.439 10 70 ECIEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CCCNC(=O)c2cccnc2)C[C@@H]1C ZINC000159757406 533671845 /nfs/dbraw/zinc/67/18/45/533671845.db2.gz KKVDLFDHIAWKIR-LSDHHAIUSA-N 1 1 348.447 0.505 10 70 ECIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CCc2nc(-c3nc[nH]n3)no2)[C@@H](C)C1 ZINC000161284498 436888127 /nfs/dbraw/zinc/88/81/27/436888127.db2.gz TUZPEMIEWFTSDF-QWRGUYRKSA-N 1 1 333.396 0.632 10 70 ECIEMO C[C@H](NC(=O)[C@@H]1COCC[NH2+]1)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000160753689 263147574 /nfs/dbraw/zinc/14/75/74/263147574.db2.gz VVBRZUHQYVRXAM-CABZTGNLSA-N 1 1 330.381 0.395 10 70 ECIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O ZINC000160596072 436875781 /nfs/dbraw/zinc/87/57/81/436875781.db2.gz ZAVPLKFRLYIWPG-MVGZEHJDSA-N 1 1 348.447 0.334 10 70 ECIEMO COCCCS(=O)(=O)NCC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000161134637 436883598 /nfs/dbraw/zinc/88/35/98/436883598.db2.gz WBUZOTAJZMRUKZ-CABCVRRESA-N 1 1 334.482 0.569 10 70 ECIEMO COC(=O)Cn1cc(CC[N@H+]2CCC[C@H](n3cc(C)cn3)C2)nn1 ZINC000160009244 533789580 /nfs/dbraw/zinc/78/95/80/533789580.db2.gz RKRAFCSJWCJDHV-HNNXBMFYSA-N 1 1 332.408 0.836 10 70 ECIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CCc2nc(-c3nc[nH]n3)no2)C1 ZINC000161284386 436886804 /nfs/dbraw/zinc/88/68/04/436886804.db2.gz TUZPEMIEWFTSDF-MNOVXSKESA-N 1 1 333.396 0.632 10 70 ECIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H]1CC[C@H](C(N)=O)O1 ZINC000160343983 436871289 /nfs/dbraw/zinc/87/12/89/436871289.db2.gz SKOXDKDORWNKMO-MGPQQGTHSA-N 1 1 326.441 0.439 10 70 ECIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CN(C)c2ncnc3nc[nH]c32)C1 ZINC000161402917 436890215 /nfs/dbraw/zinc/89/02/15/436890215.db2.gz ANQWGSWNXDLILE-NEPJUHHUSA-N 1 1 331.424 0.634 10 70 ECIEMO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)CN(C)c2ncnc3[nH]cnc32)C1 ZINC000161402917 436890218 /nfs/dbraw/zinc/89/02/18/436890218.db2.gz ANQWGSWNXDLILE-NEPJUHHUSA-N 1 1 331.424 0.634 10 70 ECIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CN(C)c2ncnc3[nH]cnc32)C1 ZINC000161402917 436890221 /nfs/dbraw/zinc/89/02/21/436890221.db2.gz ANQWGSWNXDLILE-NEPJUHHUSA-N 1 1 331.424 0.634 10 70 ECIEMO O=C(C[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1 ZINC000161101988 436883951 /nfs/dbraw/zinc/88/39/51/436883951.db2.gz RPCOKPXSHVOKAV-LPHOPBHVSA-N 1 1 349.475 0.694 10 70 ECIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CN(C)c2ncnc3nc[nH]c32)[C@@H](C)C1 ZINC000161403038 436889535 /nfs/dbraw/zinc/88/95/35/436889535.db2.gz ANQWGSWNXDLILE-RYUDHWBXSA-N 1 1 331.424 0.634 10 70 ECIEMO CC(C)[N@H+]1C[C@H](NC(=O)CN(C)c2ncnc3[nH]cnc32)[C@@H](C)C1 ZINC000161403038 436889537 /nfs/dbraw/zinc/88/95/37/436889537.db2.gz ANQWGSWNXDLILE-RYUDHWBXSA-N 1 1 331.424 0.634 10 70 ECIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CN(C)c2ncnc3[nH]cnc32)[C@@H](C)C1 ZINC000161403038 436889539 /nfs/dbraw/zinc/88/95/39/436889539.db2.gz ANQWGSWNXDLILE-RYUDHWBXSA-N 1 1 331.424 0.634 10 70 ECIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CCC(=O)N1CCOCC1 ZINC000160485082 436872368 /nfs/dbraw/zinc/87/23/68/436872368.db2.gz ZGAOLJVJYYAYLY-OAHLLOKOSA-N 1 1 325.453 0.862 10 70 ECIEMO Cc1cc(N2CC[N@@H+](C(CO)CO)C[C@@H](O)C2)c2cc(F)ccc2n1 ZINC000217490545 241252425 /nfs/dbraw/zinc/25/24/25/241252425.db2.gz RSPSKBYRPMYXSJ-OAHLLOKOSA-N 1 1 349.406 0.518 10 70 ECIEMO Cc1cc(N2CC[N@H+](C(CO)CO)C[C@@H](O)C2)c2cc(F)ccc2n1 ZINC000217490545 241252430 /nfs/dbraw/zinc/25/24/30/241252430.db2.gz RSPSKBYRPMYXSJ-OAHLLOKOSA-N 1 1 349.406 0.518 10 70 ECIEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CCCNC(=O)c2cccnc2)C[C@H]1C ZINC000159757284 206262639 /nfs/dbraw/zinc/26/26/39/206262639.db2.gz KKVDLFDHIAWKIR-HUUCEWRRSA-N 1 1 348.447 0.505 10 70 ECIEMO Cn1cc[nH+]c1N1CCN(C(=O)c2cnc3c(c2)ncn3C)CC1 ZINC000160838928 436879131 /nfs/dbraw/zinc/87/91/31/436879131.db2.gz NGWGZFSKEXHAJM-UHFFFAOYSA-N 1 1 325.376 0.664 10 70 ECIEMO CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161126264 436883679 /nfs/dbraw/zinc/88/36/79/436883679.db2.gz HGXZQXKBSQSIAI-AWEZNQCLSA-N 1 1 349.483 0.260 10 70 ECIEMO CN(CCN(C)C1CC[NH+](C)CC1)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161126264 436883681 /nfs/dbraw/zinc/88/36/81/436883681.db2.gz HGXZQXKBSQSIAI-AWEZNQCLSA-N 1 1 349.483 0.260 10 70 ECIEMO CCOCC[N@H+]1CCN(C(=O)c2nc(C)c(C)[nH]c2=O)C[C@@H]1CC ZINC000160429810 436872438 /nfs/dbraw/zinc/87/24/38/436872438.db2.gz UUVQUPKTMQOWEO-AWEZNQCLSA-N 1 1 336.436 0.960 10 70 ECIEMO C[C@@H](NC(=O)[C@@H]1COCC[NH2+]1)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000160753813 263147556 /nfs/dbraw/zinc/14/75/56/263147556.db2.gz VVBRZUHQYVRXAM-SKDRFNHKSA-N 1 1 330.381 0.395 10 70 ECIEMO COC(=O)Cn1cc(CC[N@H+]2CCc3c(nc(C(C)C)n3C)C2)nn1 ZINC000160035536 533787087 /nfs/dbraw/zinc/78/70/87/533787087.db2.gz PBOTUUQHWVMGFD-UHFFFAOYSA-N 1 1 346.435 0.909 10 70 ECIEMO CC[C@@H]1CN(CCc2cn(CC(=O)OC)nn2)CC[N@H+]1CCOC ZINC000159926752 436866612 /nfs/dbraw/zinc/86/66/12/436866612.db2.gz LZSCERXPWFXCBM-OAHLLOKOSA-N 1 1 339.440 0.036 10 70 ECIEMO CC[C@H]1CN(CCc2cn(CC(=O)OC)nn2)CC[N@H+]1CCOC ZINC000159926908 436865118 /nfs/dbraw/zinc/86/51/18/436865118.db2.gz LZSCERXPWFXCBM-HNNXBMFYSA-N 1 1 339.440 0.036 10 70 ECIEMO COCCCS(=O)(=O)NCC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000161134498 292374309 /nfs/dbraw/zinc/37/43/09/292374309.db2.gz WBUZOTAJZMRUKZ-HUUCEWRRSA-N 1 1 334.482 0.569 10 70 ECIEMO CCc1noc(C)c1NC(=O)C(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000160952630 436880594 /nfs/dbraw/zinc/88/05/94/436880594.db2.gz IVSAZJVXWGGMBH-WDEREUQCSA-N 1 1 338.408 0.397 10 70 ECIEMO CCc1noc(C)c1NC(=O)C(=O)N1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000160952630 436880595 /nfs/dbraw/zinc/88/05/95/436880595.db2.gz IVSAZJVXWGGMBH-WDEREUQCSA-N 1 1 338.408 0.397 10 70 ECIEMO Cn1cc(S(=O)(=O)NCC[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)cn1 ZINC000161010551 436883614 /nfs/dbraw/zinc/88/36/14/436883614.db2.gz XKDQXDOMFDKCOK-HIFRSBDPSA-N 1 1 342.465 0.325 10 70 ECIEMO CCOCC[N@H+]1CCN(C(=O)c2nc(C)c(C)[nH]c2=O)C[C@H]1CC ZINC000160429686 436872321 /nfs/dbraw/zinc/87/23/21/436872321.db2.gz UUVQUPKTMQOWEO-CQSZACIVSA-N 1 1 336.436 0.960 10 70 ECIEMO C[C@H](NC(=O)[C@H]1COCC[NH2+]1)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000160753932 263147579 /nfs/dbraw/zinc/14/75/79/263147579.db2.gz VVBRZUHQYVRXAM-JOYOIKCWSA-N 1 1 330.381 0.395 10 70 ECIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CCN2C(=O)NC(C)(C)C2=O)C1 ZINC000161273431 436887512 /nfs/dbraw/zinc/88/75/12/436887512.db2.gz XTZRCVDAKQOBRL-GFCCVEGCSA-N 1 1 334.424 0.808 10 70 ECIEMO CCc1noc(C)c1NC(=O)C(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000160952497 436882183 /nfs/dbraw/zinc/88/21/83/436882183.db2.gz IVSAZJVXWGGMBH-GHMZBOCLSA-N 1 1 338.408 0.397 10 70 ECIEMO CCc1noc(C)c1NC(=O)C(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000160952497 436882188 /nfs/dbraw/zinc/88/21/88/436882188.db2.gz IVSAZJVXWGGMBH-GHMZBOCLSA-N 1 1 338.408 0.397 10 70 ECIEMO