smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+]1CCC([NH2+][C@H](C)CC)CC1 167402103 538167606 /nfs/dbraw/zinc/16/76/06/538167606.db2.gz ZUBYTNYBXKVGQC-LLVKDONJSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CC[NH+]1CCC([NH2+][C@@H](C)CC)CC1 167402197 538168788 /nfs/dbraw/zinc/16/87/88/538168788.db2.gz ZUBYTNYBXKVGQC-NSHDSACASA-N 2 2 196.338 2.025 20 30 AEEDLP C=CC[C@H](C)[C@@H](C)[NH2+][C@@H](C)C[NH+](C)C 379658105 538427085 /nfs/dbraw/zinc/42/70/85/538427085.db2.gz NBXQBZMZXXSZHG-SDDRHHMPSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CCC[C@H](CCC)[NH2+]CC[NH+](C)C 379620119 538423023 /nfs/dbraw/zinc/42/30/23/538423023.db2.gz DJFZRNLZGHICHH-LBPRGKRZSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CCC[C@@H](CCC)[NH2+]CC[NH+](C)C 379620118 538423330 /nfs/dbraw/zinc/42/33/30/538423330.db2.gz DJFZRNLZGHICHH-GFCCVEGCSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H](C)C[NH+](C)C 379658104 538426908 /nfs/dbraw/zinc/42/69/08/538426908.db2.gz NBXQBZMZXXSZHG-GRYCIOLGSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CC[C@H](C)[C@H](C)[NH2+][C@@H](C)C[NH+](C)C 379658106 538427015 /nfs/dbraw/zinc/42/70/15/538427015.db2.gz NBXQBZMZXXSZHG-SRVKXCTJSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CC[C@@H](C)[C@H](C)[NH2+][C@@H](C)C[NH+](C)C 379658107 538427106 /nfs/dbraw/zinc/42/71/06/538427106.db2.gz NBXQBZMZXXSZHG-WOPDTQHZSA-N 2 2 198.354 2.127 20 30 AEEDLP CCCCCCC[N@@H+]1CC[C@@H]([NH2+]C)C1 133177463 573385421 /nfs/dbraw/zinc/38/54/21/573385421.db2.gz HIRVFUNTSNBZPU-GFCCVEGCSA-N 2 2 198.354 2.251 20 30 AEEDLP CCCCCCC[N@H+]1CC[C@@H]([NH2+]C)C1 133177463 573385424 /nfs/dbraw/zinc/38/54/24/573385424.db2.gz HIRVFUNTSNBZPU-GFCCVEGCSA-N 2 2 198.354 2.251 20 30 AEEDLP C=CCCC[C@@H](C)[NH2+]Cc1c[nH+]c[nH]1 133575139 573416359 /nfs/dbraw/zinc/41/63/59/573416359.db2.gz BPNREDASHOVVJQ-SNVBAGLBSA-N 2 2 193.294 2.244 20 30 AEEDLP CCCCCCC[N@@H+]1CC[C@H]([NH2+]C)C1 133177246 573386571 /nfs/dbraw/zinc/38/65/71/573386571.db2.gz HIRVFUNTSNBZPU-LBPRGKRZSA-N 2 2 198.354 2.251 20 30 AEEDLP CCCCCCC[N@H+]1CC[C@H]([NH2+]C)C1 133177246 573386578 /nfs/dbraw/zinc/38/65/78/573386578.db2.gz HIRVFUNTSNBZPU-LBPRGKRZSA-N 2 2 198.354 2.251 20 30 AEEDLP C=CCCC[C@H](C)[NH2+]Cc1c[nH+]c[nH]1 133574938 573413642 /nfs/dbraw/zinc/41/36/42/573413642.db2.gz BPNREDASHOVVJQ-JTQLQIEISA-N 2 2 193.294 2.244 20 30 AEEDLP C=CCC[C@H](CC)[NH2+]C[C@H](C)[NH+](C)C 167336674 486999312 /nfs/dbraw/zinc/99/93/12/486999312.db2.gz PMGJTYZSFPOXKH-RYUDHWBXSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@@H](CC)[NH2+]C[C@H](C)[NH+](C)C 167336790 486999386 /nfs/dbraw/zinc/99/93/86/486999386.db2.gz PMGJTYZSFPOXKH-NWDGAFQWSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CC[C@H](C)[C@H](C)[NH2+]C[C@H](C)[NH+](C)C 252709839 487126576 /nfs/dbraw/zinc/12/65/76/487126576.db2.gz DYXCPBRQOBRXQJ-SRVKXCTJSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H](C)[NH+](C)C 252709838 487126589 /nfs/dbraw/zinc/12/65/89/487126589.db2.gz DYXCPBRQOBRXQJ-SDDRHHMPSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]CC1([NH+](C)C)CC1 397953066 487281418 /nfs/dbraw/zinc/28/14/18/487281418.db2.gz XXSWSMXMDGMXTQ-LLVKDONJSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[C@H](C)[NH2+]CC1([NH+](C)C)CC1 397953068 487281608 /nfs/dbraw/zinc/28/16/08/487281608.db2.gz XXSWSMXMDGMXTQ-NSHDSACASA-N 2 2 196.338 2.025 20 30 AEEDLP C=CC[N@@H+](C)C[C@H]([NH3+])CCC(C)(C)C 904336370 582634418 /nfs/dbraw/zinc/63/44/18/582634418.db2.gz GWRJMFPUBCXSJV-LLVKDONJSA-N 2 2 198.354 2.258 20 30 AEEDLP C=CC[N@H+](C)C[C@H]([NH3+])CCC(C)(C)C 904336370 582634420 /nfs/dbraw/zinc/63/44/20/582634420.db2.gz GWRJMFPUBCXSJV-LLVKDONJSA-N 2 2 198.354 2.258 20 30 AEEDLP C=CC[N@@H+](C)C[C@@H]([NH3+])CCC(C)(C)C 904336372 582635203 /nfs/dbraw/zinc/63/52/03/582635203.db2.gz GWRJMFPUBCXSJV-NSHDSACASA-N 2 2 198.354 2.258 20 30 AEEDLP C=CC[N@H+](C)C[C@@H]([NH3+])CCC(C)(C)C 904336372 582635204 /nfs/dbraw/zinc/63/52/04/582635204.db2.gz GWRJMFPUBCXSJV-NSHDSACASA-N 2 2 198.354 2.258 20 30 AEEDLP C=CC[N@@H+](CC[NH2+]C(C)(C)C)C(C)C 131598584 583464756 /nfs/dbraw/zinc/46/47/56/583464756.db2.gz WVMHGZSHFQXXTJ-UHFFFAOYSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CC[N@H+](CC[NH2+]C(C)(C)C)C(C)C 131598584 583464759 /nfs/dbraw/zinc/46/47/59/583464759.db2.gz WVMHGZSHFQXXTJ-UHFFFAOYSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@H](C)[NH2+]CC[NH+](CC)CC 126713699 490038210 /nfs/dbraw/zinc/03/82/10/490038210.db2.gz OMYXNQNKGVBICT-LBPRGKRZSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]CC(C)(C)[NH+](C)C 126713440 490038301 /nfs/dbraw/zinc/03/83/01/490038301.db2.gz ZLYWNQWATVMJPH-LLVKDONJSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]CC[NH+](CC)CC 126713945 490038564 /nfs/dbraw/zinc/03/85/64/490038564.db2.gz OMYXNQNKGVBICT-GFCCVEGCSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CCC[C@H](C)[NH2+]CC(C)(C)[NH+](C)C 126713207 490038742 /nfs/dbraw/zinc/03/87/42/490038742.db2.gz ZLYWNQWATVMJPH-NSHDSACASA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]CC[N@H+](C)C(C)C 126813587 490039290 /nfs/dbraw/zinc/03/92/90/490039290.db2.gz KTRZFXXGALVTND-GFCCVEGCSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]CC[N@@H+](C)C(C)C 126813587 490039292 /nfs/dbraw/zinc/03/92/92/490039292.db2.gz KTRZFXXGALVTND-GFCCVEGCSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@H](C)[NH2+]CC[N@H+](C)C(C)C 126813357 490039400 /nfs/dbraw/zinc/03/94/00/490039400.db2.gz KTRZFXXGALVTND-LBPRGKRZSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@H](C)[NH2+]CC[N@@H+](C)C(C)C 126813357 490039402 /nfs/dbraw/zinc/03/94/02/490039402.db2.gz KTRZFXXGALVTND-LBPRGKRZSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CC[N@@H+](CC[NH2+]C(C)(C)C)C1CC1 131644914 491035030 /nfs/dbraw/zinc/03/50/30/491035030.db2.gz NTCCNSYHFVMOBJ-UHFFFAOYSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CC[N@H+](CC[NH2+]C(C)(C)C)C1CC1 131644914 491035031 /nfs/dbraw/zinc/03/50/31/491035031.db2.gz NTCCNSYHFVMOBJ-UHFFFAOYSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[C@@H](CC)[NH2+][C@@H](C)C[NH+](C)C 308505463 491108913 /nfs/dbraw/zinc/10/89/13/491108913.db2.gz IJTFJGVLZRGXET-NWDGAFQWSA-N 2 2 198.354 2.271 20 30 AEEDLP C=CCC[C@H](CC)[NH2+][C@@H](C)C[NH+](C)C 308505464 491108955 /nfs/dbraw/zinc/10/89/55/491108955.db2.gz IJTFJGVLZRGXET-RYUDHWBXSA-N 2 2 198.354 2.271 20 30 AEEDLP CCCCCCC[N@H+](C)CC[NH2+]C 59226914 697623503 /nfs/dbraw/zinc/62/35/03/697623503.db2.gz XILIKLKFLZMBAE-UHFFFAOYSA-N 2 2 186.343 2.108 20 30 AEEDLP CCCCCCC[N@@H+](C)CC[NH2+]C 59226914 697623506 /nfs/dbraw/zinc/62/35/06/697623506.db2.gz XILIKLKFLZMBAE-UHFFFAOYSA-N 2 2 186.343 2.108 20 30 AEEDLP C=CCC[C@H](C)[NH2+]C[C@H]1CCC[N@@H+]1C 134914986 343950758 /nfs/dbraw/zinc/95/07/58/343950758.db2.gz VTPGSXNCIRLHEV-NWDGAFQWSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[C@H](C)[NH2+]C[C@H]1CCC[N@H+]1C 134914986 343950761 /nfs/dbraw/zinc/95/07/61/343950761.db2.gz VTPGSXNCIRLHEV-NWDGAFQWSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]C[C@H]1CCC[N@@H+]1C 134915009 343950999 /nfs/dbraw/zinc/95/09/99/343950999.db2.gz VTPGSXNCIRLHEV-VXGBXAGGSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[C@@H](C)[NH2+]C[C@H]1CCC[N@H+]1C 134915009 343951002 /nfs/dbraw/zinc/95/10/02/343951002.db2.gz VTPGSXNCIRLHEV-VXGBXAGGSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[N@H+]1CCC[C@@H]([NH2+]C(C)C)C1 308514133 346309731 /nfs/dbraw/zinc/30/97/31/346309731.db2.gz LYIKUKARTFWYJJ-GFCCVEGCSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[N@@H+]1CCC[C@@H]([NH2+]C(C)C)C1 308514133 346309732 /nfs/dbraw/zinc/30/97/32/346309732.db2.gz LYIKUKARTFWYJJ-GFCCVEGCSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[N@H+]1CCC[C@H]([NH2+]C(C)C)C1 308514135 346309876 /nfs/dbraw/zinc/30/98/76/346309876.db2.gz LYIKUKARTFWYJJ-LBPRGKRZSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCC[N@@H+]1CCC[C@H]([NH2+]C(C)C)C1 308514135 346309878 /nfs/dbraw/zinc/30/98/78/346309878.db2.gz LYIKUKARTFWYJJ-LBPRGKRZSA-N 2 2 196.338 2.025 20 30 AEEDLP C=C(C)C[N@H+]1CCC[C@H]([NH2+]C(C)C)C1 594740032 346850926 /nfs/dbraw/zinc/85/09/26/346850926.db2.gz ZJSOAKBFFUUIDM-LBPRGKRZSA-N 2 2 196.338 2.025 20 30 AEEDLP C=C(C)C[N@@H+]1CCC[C@H]([NH2+]C(C)C)C1 594740032 346850930 /nfs/dbraw/zinc/85/09/30/346850930.db2.gz ZJSOAKBFFUUIDM-LBPRGKRZSA-N 2 2 196.338 2.025 20 30 AEEDLP C=C(C)C[N@@H+]1CCC[C@@H]([NH2+]C(C)C)C1 594740031 346851110 /nfs/dbraw/zinc/85/11/10/346851110.db2.gz ZJSOAKBFFUUIDM-GFCCVEGCSA-N 2 2 196.338 2.025 20 30 AEEDLP C=C(C)C[N@H+]1CCC[C@@H]([NH2+]C(C)C)C1 594740031 346851106 /nfs/dbraw/zinc/85/11/06/346851106.db2.gz ZJSOAKBFFUUIDM-GFCCVEGCSA-N 2 2 196.338 2.025 20 30 AEEDLP C=CCCCC[C@@H](C)[NH2+]CC[NH+](C)C 648536812 375717068 /nfs/dbraw/zinc/71/70/68/375717068.db2.gz NOLHFGXETOYOBR-GFCCVEGCSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CCCCC[C@H](C)[NH2+]CC[NH+](C)C 648536813 375717186 /nfs/dbraw/zinc/71/71/86/375717186.db2.gz NOLHFGXETOYOBR-LBPRGKRZSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CC[C@@H](C)[C@H](C)[NH2+]C[C@H](C)[NH+](C)C 648770749 375745334 /nfs/dbraw/zinc/74/53/34/375745334.db2.gz DYXCPBRQOBRXQJ-WOPDTQHZSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CC[C@@H](C)[C@@H](C)[NH2+]C[C@H](C)[NH+](C)C 648770748 375745565 /nfs/dbraw/zinc/74/55/65/375745565.db2.gz DYXCPBRQOBRXQJ-GRYCIOLGSA-N 2 2 198.354 2.127 20 30 AEEDLP C=CCCC[N@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 70593294 409429771 /nfs/dbraw/zinc/42/97/71/409429771.db2.gz GXLKLVVNAXAVAA-VXGBXAGGSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 70593294 409429776 /nfs/dbraw/zinc/42/97/76/409429776.db2.gz GXLKLVVNAXAVAA-VXGBXAGGSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+](CCC)[C@H]1CC[NH2+]C1 70593318 409430071 /nfs/dbraw/zinc/43/00/71/409430071.db2.gz XKKSTLPVEVXADB-LBPRGKRZSA-N 2 2 196.338 2.027 20 30 AEEDLP C=CCCC[N@H+](CCC)[C@H]1CC[NH2+]C1 70593318 409430078 /nfs/dbraw/zinc/43/00/78/409430078.db2.gz XKKSTLPVEVXADB-LBPRGKRZSA-N 2 2 196.338 2.027 20 30 AEEDLP C=CCCC[N@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 70593293 409430585 /nfs/dbraw/zinc/43/05/85/409430585.db2.gz GXLKLVVNAXAVAA-NWDGAFQWSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 70593293 409430587 /nfs/dbraw/zinc/43/05/87/409430587.db2.gz GXLKLVVNAXAVAA-NWDGAFQWSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+](CCC)[C@@H]1CC[NH2+]C1 70593317 409431269 /nfs/dbraw/zinc/43/12/69/409431269.db2.gz XKKSTLPVEVXADB-GFCCVEGCSA-N 2 2 196.338 2.027 20 30 AEEDLP C=CCCC[N@H+](CCC)[C@@H]1CC[NH2+]C1 70593317 409431274 /nfs/dbraw/zinc/43/12/74/409431274.db2.gz XKKSTLPVEVXADB-GFCCVEGCSA-N 2 2 196.338 2.027 20 30 AEEDLP C=CCCC[N@H+]1CCCC[C@H]1[C@@H](C)[NH3+] 70593292 409431935 /nfs/dbraw/zinc/43/19/35/409431935.db2.gz GXLKLVVNAXAVAA-NEPJUHHUSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+]1CCCC[C@H]1[C@@H](C)[NH3+] 70593292 409431941 /nfs/dbraw/zinc/43/19/41/409431941.db2.gz GXLKLVVNAXAVAA-NEPJUHHUSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@H+]1CCCC[C@H]1[C@H](C)[NH3+] 70593291 409432053 /nfs/dbraw/zinc/43/20/53/409432053.db2.gz GXLKLVVNAXAVAA-RYUDHWBXSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCC[N@@H+]1CCCC[C@H]1[C@H](C)[NH3+] 70593291 409432059 /nfs/dbraw/zinc/43/20/59/409432059.db2.gz GXLKLVVNAXAVAA-RYUDHWBXSA-N 2 2 196.338 2.154 20 30 AEEDLP C=CCCCC[NH2+]C(C)(C)C[NH+](C)C 656615614 409445917 /nfs/dbraw/zinc/44/59/17/409445917.db2.gz IOYKOSGUBKQXOJ-UHFFFAOYSA-N 2 2 198.354 2.273 20 30 AEEDLP C=CC[C@H]1CCC[N@@H+](CC(C)(C)[NH3+])C1 656786891 409450610 /nfs/dbraw/zinc/45/06/10/409450610.db2.gz CUJBIYSUWMLYER-NSHDSACASA-N 2 2 196.338 2.012 20 30 AEEDLP C=CC[C@H]1CCC[N@H+](CC(C)(C)[NH3+])C1 656786891 409450615 /nfs/dbraw/zinc/45/06/15/409450615.db2.gz CUJBIYSUWMLYER-NSHDSACASA-N 2 2 196.338 2.012 20 30 AEEDLP C=CC[C@@H]1CCC[N@@H+](CC(C)(C)[NH3+])C1 656786890 409451052 /nfs/dbraw/zinc/45/10/52/409451052.db2.gz CUJBIYSUWMLYER-LLVKDONJSA-N 2 2 196.338 2.012 20 30 AEEDLP C=CC[C@@H]1CCC[N@H+](CC(C)(C)[NH3+])C1 656786890 409451056 /nfs/dbraw/zinc/45/10/56/409451056.db2.gz CUJBIYSUWMLYER-LLVKDONJSA-N 2 2 196.338 2.012 20 30 AEEDLP