smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[N@H+]1CCC[C@H]1C[C@H](C)O ZINC000159385374 385900667 /nfs/dbraw/zinc/90/06/67/385900667.db2.gz VOHMMRLTUFYNNM-IUCAKERBSA-N 1 1 200.282 -0.032 20 70 BBIDMO CNC(=O)C[N@H+]1CCC[C@H]1C[C@@H](C)O ZINC000159385500 385900603 /nfs/dbraw/zinc/90/06/03/385900603.db2.gz VOHMMRLTUFYNNM-BDAKNGLRSA-N 1 1 200.282 -0.032 20 70 BBIDMO CNC(=O)C[N@H+]1CCC[C@@H]1C[C@H](C)O ZINC000159385630 385901018 /nfs/dbraw/zinc/90/10/18/385901018.db2.gz VOHMMRLTUFYNNM-DTWKUNHWSA-N 1 1 200.282 -0.032 20 70 BBIDMO CNC(=O)C[N@H+]1CCC[C@@H]1C[C@@H](C)O ZINC000159385728 385900351 /nfs/dbraw/zinc/90/03/51/385900351.db2.gz VOHMMRLTUFYNNM-RKDXNWHRSA-N 1 1 200.282 -0.032 20 70 BBIDMO COC[C@@H](O)C[N@H+]1CC[C@@H]([C@H](C)O)C1 ZINC000159428395 384141466 /nfs/dbraw/zinc/14/14/66/384141466.db2.gz KCPNGNRGQPFEFJ-AEJSXWLSSA-N 1 1 203.282 -0.304 20 70 BBIDMO COC[C@@H](O)C[N@H+]1CC[C@@H]([C@@H](C)O)C1 ZINC000159428535 384141001 /nfs/dbraw/zinc/14/10/01/384141001.db2.gz KCPNGNRGQPFEFJ-BBBLOLIVSA-N 1 1 203.282 -0.304 20 70 BBIDMO COC[C@@H](O)C[N@H+]1CC[C@H]([C@H](C)O)C1 ZINC000159428665 384140874 /nfs/dbraw/zinc/14/08/74/384140874.db2.gz KCPNGNRGQPFEFJ-GUBZILKMSA-N 1 1 203.282 -0.304 20 70 BBIDMO COC[C@@H](O)C[N@H+]1CC[C@H]([C@@H](C)O)C1 ZINC000159428812 384141346 /nfs/dbraw/zinc/14/13/46/384141346.db2.gz KCPNGNRGQPFEFJ-UTLUCORTSA-N 1 1 203.282 -0.304 20 70 BBIDMO C[C@H](O)[C@@H]1CC[N@@H+](CCOCCO)C1 ZINC000159429410 488059386 /nfs/dbraw/zinc/05/93/86/488059386.db2.gz QDFFMDPXAZQBQH-VHSXEESVSA-N 1 1 203.282 -0.302 20 70 BBIDMO C[C@@H](O)[C@@H]1CC[N@@H+](CCOCCO)C1 ZINC000159429570 345433732 /nfs/dbraw/zinc/43/37/32/345433732.db2.gz QDFFMDPXAZQBQH-NXEZZACHSA-N 1 1 203.282 -0.302 20 70 BBIDMO C[C@H](O)[C@H]1CC[N@@H+](CCOCCO)C1 ZINC000159429697 134774407 /nfs/dbraw/zinc/77/44/07/134774407.db2.gz QDFFMDPXAZQBQH-UWVGGRQHSA-N 1 1 203.282 -0.302 20 70 BBIDMO C[C@@H](O)[C@H]1CC[N@@H+](CCOCCO)C1 ZINC000159429827 388014944 /nfs/dbraw/zinc/01/49/44/388014944.db2.gz QDFFMDPXAZQBQH-ZJUUUORDSA-N 1 1 203.282 -0.302 20 70 BBIDMO C[C@H](O)C[N@@H+](C)CC1(O)CCOCC1 ZINC000159456522 350390877 /nfs/dbraw/zinc/39/08/77/350390877.db2.gz HCKHEGUZLWYKTI-VIFPVBQESA-N 1 1 203.282 -0.160 20 70 BBIDMO C[C@@H](O)C[N@@H+](C)CC1(O)CCOCC1 ZINC000159456674 350390737 /nfs/dbraw/zinc/39/07/37/350390737.db2.gz HCKHEGUZLWYKTI-SECBINFHSA-N 1 1 203.282 -0.160 20 70 BBIDMO CNC(=O)NC(=O)C[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159456818 386225564 /nfs/dbraw/zinc/22/55/64/386225564.db2.gz NNNYOARNHWBIHD-IUCAKERBSA-N 1 1 243.307 -0.465 20 70 BBIDMO CNC(=O)NC(=O)C[N@@H+](C)C[C@H]1CCC[C@@H]1O ZINC000159456972 397947728 /nfs/dbraw/zinc/94/77/28/397947728.db2.gz NNNYOARNHWBIHD-BDAKNGLRSA-N 1 1 243.307 -0.465 20 70 BBIDMO CCNC(=O)C[N@H+]1CC[C@H]([C@@H](C)O)C1 ZINC000159460013 386284910 /nfs/dbraw/zinc/28/49/10/386284910.db2.gz DEAORVLRDUQLOC-BDAKNGLRSA-N 1 1 200.282 -0.175 20 70 BBIDMO CCNC(=O)C[N@H+]1CC[C@@H]([C@@H](C)O)C1 ZINC000159460142 386305967 /nfs/dbraw/zinc/30/59/67/386305967.db2.gz DEAORVLRDUQLOC-RKDXNWHRSA-N 1 1 200.282 -0.175 20 70 BBIDMO C[C@H](O)C[N@@H+](C)[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000159497954 345438540 /nfs/dbraw/zinc/43/85/40/345438540.db2.gz SYMYFJSQRZEJQB-DCAQKATOSA-N 1 1 244.335 -0.017 20 70 BBIDMO C[C@@H](O)C[N@@H+](C)[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000159498088 384491777 /nfs/dbraw/zinc/49/17/77/384491777.db2.gz SYMYFJSQRZEJQB-VWYCJHECSA-N 1 1 244.335 -0.017 20 70 BBIDMO C[C@H](C(=O)NC(N)=O)[N@@H+](C)C[C@@H]1CCC[C@@H]1O ZINC000159520124 386651588 /nfs/dbraw/zinc/65/15/88/386651588.db2.gz LYIUINWPWAMOJM-VGMNWLOBSA-N 1 1 243.307 -0.337 20 70 BBIDMO CC(C)NC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)O ZINC000159526797 345441511 /nfs/dbraw/zinc/44/15/11/345441511.db2.gz PEWNJRWHXZKPPD-RKDXNWHRSA-N 1 1 245.323 -0.078 20 70 BBIDMO CC(C)NC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)O ZINC000159526941 345441578 /nfs/dbraw/zinc/44/15/78/345441578.db2.gz PEWNJRWHXZKPPD-BDAKNGLRSA-N 1 1 245.323 -0.078 20 70 BBIDMO C[C@]1(C(=O)N2CCNCC2)CCCC[NH2+]1 ZINC000159544384 361251748 /nfs/dbraw/zinc/25/17/48/361251748.db2.gz SHOLGTDPUKWIQU-LLVKDONJSA-N 1 1 211.309 -0.050 20 70 BBIDMO C[C@@]1(C(=O)N2CCNCC2)CCCC[NH2+]1 ZINC000159544529 361251730 /nfs/dbraw/zinc/25/17/30/361251730.db2.gz SHOLGTDPUKWIQU-NSHDSACASA-N 1 1 211.309 -0.050 20 70 BBIDMO C[NH+]1CCN(C(=O)N[C@@H]2CCOC2)CC1 ZINC000159567875 361257048 /nfs/dbraw/zinc/25/70/48/361257048.db2.gz MTXVYDQQWFOSSM-SECBINFHSA-N 1 1 213.281 -0.268 20 70 BBIDMO C[NH+]1CCN(C(=O)N[C@H]2CCOC2)CC1 ZINC000159568013 345443813 /nfs/dbraw/zinc/44/38/13/345443813.db2.gz MTXVYDQQWFOSSM-VIFPVBQESA-N 1 1 213.281 -0.268 20 70 BBIDMO CCSCC[NH+]1CCN(CC(N)=O)CC1 ZINC000159696397 323044096 /nfs/dbraw/zinc/04/40/96/323044096.db2.gz DPKQDIQQBMCSKF-UHFFFAOYSA-N 1 1 231.365 -0.158 20 70 BBIDMO C[N@H+](CC(=O)NC(N)=O)C[C@@H]1CCC[C@@H]1O ZINC000159697663 385715066 /nfs/dbraw/zinc/71/50/66/385715066.db2.gz AVPOSFIZXSOIMB-YUMQZZPRSA-N 1 1 229.280 -0.726 20 70 BBIDMO C[N@H+](CC(=O)NC(N)=O)C[C@H]1CCC[C@@H]1O ZINC000159697796 385714178 /nfs/dbraw/zinc/71/41/78/385714178.db2.gz AVPOSFIZXSOIMB-SFYZADRCSA-N 1 1 229.280 -0.726 20 70 BBIDMO [NH3+]C1(CNC(=O)[C@@H]2CNCCO2)CCCCC1 ZINC000159715956 134786976 /nfs/dbraw/zinc/78/69/76/134786976.db2.gz BDOGEZLMHHTICT-JTQLQIEISA-N 1 1 241.335 -0.247 20 70 BBIDMO [NH3+]C1(CNC(=O)[C@H]2CNCCO2)CCCCC1 ZINC000159716085 345493925 /nfs/dbraw/zinc/49/39/25/345493925.db2.gz BDOGEZLMHHTICT-SNVBAGLBSA-N 1 1 241.335 -0.247 20 70 BBIDMO COCC[N@@H+](CCn1ccnc1)[C@@H](C)C(N)=O ZINC000159812182 174297296 /nfs/dbraw/zinc/29/72/96/174297296.db2.gz IFENXKYXPFJFKR-JTQLQIEISA-N 1 1 240.307 -0.295 20 70 BBIDMO COCC[N@H+](CCn1ccnc1)[C@@H](C)C(N)=O ZINC000159812182 174297294 /nfs/dbraw/zinc/29/72/94/174297294.db2.gz IFENXKYXPFJFKR-JTQLQIEISA-N 1 1 240.307 -0.295 20 70 BBIDMO COCC[N@@H+](CCn1ccnc1)[C@H](C)C(N)=O ZINC000159812325 174297942 /nfs/dbraw/zinc/29/79/42/174297942.db2.gz IFENXKYXPFJFKR-SNVBAGLBSA-N 1 1 240.307 -0.295 20 70 BBIDMO COCC[N@H+](CCn1ccnc1)[C@H](C)C(N)=O ZINC000159812325 174297940 /nfs/dbraw/zinc/29/79/40/174297940.db2.gz IFENXKYXPFJFKR-SNVBAGLBSA-N 1 1 240.307 -0.295 20 70 BBIDMO O=C([C@@H]1CNCCO1)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000159875690 345580143 /nfs/dbraw/zinc/58/01/43/345580143.db2.gz VWMDQSNAHPNTLF-AXFHLTTASA-N 1 1 239.319 -0.672 20 70 BBIDMO CCSCC[N@H+]1CCO[C@H](C(N)=O)C1 ZINC000159897685 345588986 /nfs/dbraw/zinc/58/89/86/345588986.db2.gz XEHSQCZDLFHFMN-QMMMGPOBSA-N 1 1 218.322 -0.074 20 70 BBIDMO CCSCC[N@@H+]1CCO[C@H](C(N)=O)C1 ZINC000159897685 345588984 /nfs/dbraw/zinc/58/89/84/345588984.db2.gz XEHSQCZDLFHFMN-QMMMGPOBSA-N 1 1 218.322 -0.074 20 70 BBIDMO CCSCC[N@H+]1CCO[C@@H](C(N)=O)C1 ZINC000159897835 345589030 /nfs/dbraw/zinc/58/90/30/345589030.db2.gz XEHSQCZDLFHFMN-MRVPVSSYSA-N 1 1 218.322 -0.074 20 70 BBIDMO CCSCC[N@@H+]1CCO[C@@H](C(N)=O)C1 ZINC000159897835 345589029 /nfs/dbraw/zinc/58/90/29/345589029.db2.gz XEHSQCZDLFHFMN-MRVPVSSYSA-N 1 1 218.322 -0.074 20 70 BBIDMO CCOCCC[N@H+]1CCO[C@H](C(N)=O)C1 ZINC000159901772 345624127 /nfs/dbraw/zinc/62/41/27/345624127.db2.gz RPJGGAULCRJWEQ-VIFPVBQESA-N 1 1 216.281 -0.401 20 70 BBIDMO CCOCCC[N@H+]1CCO[C@@H](C(N)=O)C1 ZINC000159901899 345624950 /nfs/dbraw/zinc/62/49/50/345624950.db2.gz RPJGGAULCRJWEQ-SECBINFHSA-N 1 1 216.281 -0.401 20 70 BBIDMO CSCCN(C)C(=O)[C@H]1COCC[NH2+]1 ZINC000160006298 343202899 /nfs/dbraw/zinc/20/28/99/343202899.db2.gz JCNDRBHJOSLBPP-MRVPVSSYSA-N 1 1 218.322 -0.204 20 70 BBIDMO COCC[NH2+]CC(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160375656 174331171 /nfs/dbraw/zinc/33/11/71/174331171.db2.gz KKRUBLCHCWUCNS-PHIMTYICSA-N 1 1 241.335 -0.425 20 70 BBIDMO COC(=O)C[N@H+]1CC[C@H]2NC(=O)CC[C@@H]2C1 ZINC000160435548 356973332 /nfs/dbraw/zinc/97/33/32/356973332.db2.gz OOUBNEGDXLQMFJ-RKDXNWHRSA-N 1 1 226.276 -0.240 20 70 BBIDMO COC(=O)C[N@@H+]1CC[C@H]2NC(=O)CC[C@@H]2C1 ZINC000160435548 356973323 /nfs/dbraw/zinc/97/33/23/356973323.db2.gz OOUBNEGDXLQMFJ-RKDXNWHRSA-N 1 1 226.276 -0.240 20 70 BBIDMO COC(=O)C[N@H+]1CC[C@@H]2NC(=O)CC[C@@H]2C1 ZINC000160435660 356973563 /nfs/dbraw/zinc/97/35/63/356973563.db2.gz OOUBNEGDXLQMFJ-BDAKNGLRSA-N 1 1 226.276 -0.240 20 70 BBIDMO COC(=O)C[N@@H+]1CC[C@@H]2NC(=O)CC[C@@H]2C1 ZINC000160435660 356973560 /nfs/dbraw/zinc/97/35/60/356973560.db2.gz OOUBNEGDXLQMFJ-BDAKNGLRSA-N 1 1 226.276 -0.240 20 70 BBIDMO CC[C@](C)(O)C[N@@H+](C)CC(=O)N1CCOCC1 ZINC000160482550 387097570 /nfs/dbraw/zinc/09/75/70/387097570.db2.gz IMIGODFMFRZXES-LBPRGKRZSA-N 1 1 244.335 -0.062 20 70 BBIDMO CC[C@@](C)(O)C[N@@H+](C)CC(=O)N1CCOCC1 ZINC000160482678 171177771 /nfs/dbraw/zinc/17/77/71/171177771.db2.gz IMIGODFMFRZXES-GFCCVEGCSA-N 1 1 244.335 -0.062 20 70 BBIDMO CCC([NH3+])(CC)CNC(=O)[C@@H]1CNCCO1 ZINC000160536434 349115889 /nfs/dbraw/zinc/11/58/89/349115889.db2.gz AKQBDQPYFRVQDX-VIFPVBQESA-N 1 1 229.324 -0.392 20 70 BBIDMO CCC([NH3+])(CC)CNC(=O)[C@H]1CNCCO1 ZINC000160536577 349116597 /nfs/dbraw/zinc/11/65/97/349116597.db2.gz AKQBDQPYFRVQDX-SECBINFHSA-N 1 1 229.324 -0.392 20 70 BBIDMO [NH3+]C1(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1 ZINC000160580511 388075675 /nfs/dbraw/zinc/07/56/75/388075675.db2.gz UYRARHIINONBBU-DTORHVGOSA-N 1 1 209.293 -0.169 20 70 BBIDMO C[N@@H+](CC(=O)N1CC(O)C1)[C@@H]1CCSC1 ZINC000160707211 323103768 /nfs/dbraw/zinc/10/37/68/323103768.db2.gz GPNTVSFQMMKBKZ-MRVPVSSYSA-N 1 1 230.333 -0.373 20 70 BBIDMO C[N@@H+](CC(=O)N1CC(O)C1)[C@H]1CCSC1 ZINC000160707338 323103806 /nfs/dbraw/zinc/10/38/06/323103806.db2.gz GPNTVSFQMMKBKZ-QMMMGPOBSA-N 1 1 230.333 -0.373 20 70 BBIDMO COCC[NH+]1CCN(Cc2nncn2C)CC1 ZINC000160731191 323104045 /nfs/dbraw/zinc/10/40/45/323104045.db2.gz RXZRGQZEUQAMRK-UHFFFAOYSA-N 1 1 239.323 -0.421 20 70 BBIDMO CC[N@@H+](CCCO)[C@@H](C)C(=O)NC(N)=O ZINC000160731958 169835623 /nfs/dbraw/zinc/83/56/23/169835623.db2.gz NEISPQCWXPYFRK-ZETCQYMHSA-N 1 1 217.269 -0.726 20 70 BBIDMO CC[N@@H+](CCCO)[C@H](C)C(=O)NC(N)=O ZINC000160732072 388087080 /nfs/dbraw/zinc/08/70/80/388087080.db2.gz NEISPQCWXPYFRK-SSDOTTSWSA-N 1 1 217.269 -0.726 20 70 BBIDMO O=C([C@@H]1CC[NH2+]C1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160742549 349315608 /nfs/dbraw/zinc/31/56/08/349315608.db2.gz IWGGIAWMMAQREM-MXWKQRLJSA-N 1 1 223.320 -0.051 20 70 BBIDMO CC[C@](C)(O)C[N@H+]1CCO[C@H](C(N)=O)C1 ZINC000160749352 387515231 /nfs/dbraw/zinc/51/52/31/387515231.db2.gz PPCHFCTXUGKXOD-WPRPVWTQSA-N 1 1 216.281 -0.667 20 70 BBIDMO CC[C@@](C)(O)C[N@H+]1CCO[C@H](C(N)=O)C1 ZINC000160749446 387515768 /nfs/dbraw/zinc/51/57/68/387515768.db2.gz PPCHFCTXUGKXOD-WCBMZHEXSA-N 1 1 216.281 -0.667 20 70 BBIDMO CCOC(=O)[C@@H](C)CNC(=O)[C@@H]1CSC[NH2+]1 ZINC000160798977 170245163 /nfs/dbraw/zinc/24/51/63/170245163.db2.gz SGFGJTZXJQHTCN-YUMQZZPRSA-N 1 1 246.332 -0.036 20 70 BBIDMO CCOC(=O)[C@H](C)CNC(=O)[C@@H]1CSC[NH2+]1 ZINC000160799112 170264788 /nfs/dbraw/zinc/26/47/88/170264788.db2.gz SGFGJTZXJQHTCN-SFYZADRCSA-N 1 1 246.332 -0.036 20 70 BBIDMO CCOC(=O)[C@@H](C)CNC(=O)[C@H]1CSC[NH2+]1 ZINC000160799244 170245623 /nfs/dbraw/zinc/24/56/23/170245623.db2.gz SGFGJTZXJQHTCN-JGVFFNPUSA-N 1 1 246.332 -0.036 20 70 BBIDMO CCOC(=O)[C@H](C)CNC(=O)[C@H]1CSC[NH2+]1 ZINC000160799346 170264811 /nfs/dbraw/zinc/26/48/11/170264811.db2.gz SGFGJTZXJQHTCN-HTQZYQBOSA-N 1 1 246.332 -0.036 20 70 BBIDMO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160809658 358721043 /nfs/dbraw/zinc/72/10/43/358721043.db2.gz JUDRVAQDVXRKNF-CBAPKCEASA-N 1 1 243.307 -0.467 20 70 BBIDMO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160809800 346465249 /nfs/dbraw/zinc/46/52/49/346465249.db2.gz JUDRVAQDVXRKNF-APPZFPTMSA-N 1 1 243.307 -0.467 20 70 BBIDMO C[C@@H](C(=O)NC(N)=O)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160864073 358975293 /nfs/dbraw/zinc/97/52/93/358975293.db2.gz NTFQLKOCEZPKDE-XPUUQOCRSA-N 1 1 229.280 -0.728 20 70 BBIDMO C[C@H](C(=O)NC(N)=O)[N@@H+](C)C[C@H](O)C1CC1 ZINC000160864192 358975366 /nfs/dbraw/zinc/97/53/66/358975366.db2.gz 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