smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(NCO)NC(=[NH2+])NCO 5112546 571831088 /nfs/dbraw/zinc/83/10/88/571831088.db2.gz MNTGULWOSINLPT-UHFFFAOYSA-N 1 3 161.165 -2.895 10 30 AAEEHO CN1CCN(N=C(N)NC(N)=[NH2+])CC1 39929475 571941209 /nfs/dbraw/zinc/94/12/09/571941209.db2.gz VXWLJYWFOWQXJG-UHFFFAOYSA-N 1 3 199.262 -2.053 10 30 AAEEHO CN(C)CCCNC(N)=[NH+]N 34072232 572051824 /nfs/dbraw/zinc/05/18/24/572051824.db2.gz RHKQSHYHPNNRNX-UHFFFAOYSA-N 1 3 159.237 -1.284 10 30 AAEEHO CNCCNC(N)=[NH2+] 34176032 572063023 /nfs/dbraw/zinc/06/30/23/572063023.db2.gz SQSBLUIWTSIEBA-UHFFFAOYSA-N 1 3 116.168 -1.521 10 30 AAEEHO C/C(C=O)=N\N(C(=N)N)C(N)=[NH2+] 113035601 572207209 /nfs/dbraw/zinc/20/72/09/572207209.db2.gz QQWXZMMUJHOVJM-XCVCLJGOSA-N 1 3 170.176 -1.350 10 30 AAEEHO C=C(C(N)=O)[C@H](N)CNCC[NH2+]C 238342314 572578634 /nfs/dbraw/zinc/57/86/34/572578634.db2.gz ADQWFVZJWPTSDY-SSDOTTSWSA-N 1 3 186.259 -1.836 10 30 AAEEHO C=C(C(N)=O)[C@@H](N)CNCC[NH2+]C 238342338 572579938 /nfs/dbraw/zinc/57/99/38/572579938.db2.gz ADQWFVZJWPTSDY-ZETCQYMHSA-N 1 3 186.259 -1.836 10 30 AAEEHO NCCN=NC(N)=[NH2+] 307769877 572790743 /nfs/dbraw/zinc/79/07/43/572790743.db2.gz ILWWADZLDULNIR-UHFFFAOYSA-N 1 3 115.140 -1.586 10 30 AAEEHO NC(=[NH2+])[N-]C(=O)CCC[NH3+] 104587083 573038397 /nfs/dbraw/zinc/03/83/97/573038397.db2.gz OBSPDFDJNFNBQR-UHFFFAOYSA-N 1 3 144.178 -1.475 10 30 AAEEHO NC(=[NH2+])[N-]C(=O)CC[NH3+] 104585881 573041341 /nfs/dbraw/zinc/04/13/41/573041341.db2.gz PHKBYMHQORNNMJ-UHFFFAOYSA-N 1 3 130.151 -1.865 10 30 AAEEHO NCC(CN)(C[NH3+])CS 104589641 573045580 /nfs/dbraw/zinc/04/55/80/573045580.db2.gz GPTIUUYTMXTJFA-UHFFFAOYSA-N 1 3 149.263 -1.221 10 30 AAEEHO CNN=C(N)NC(N)=[NH2+] 104596812 573052360 /nfs/dbraw/zinc/05/23/60/573052360.db2.gz ZWEIICSOSNRCEK-UHFFFAOYSA-N 1 3 130.155 -2.081 10 30 AAEEHO C#CCO/N=C(\CN)C[NH3+] 104596110 573054094 /nfs/dbraw/zinc/05/40/94/573054094.db2.gz LAULUBPBLZAGKC-UHFFFAOYSA-N 1 3 141.174 -1.090 10 30 AAEEHO C#CCO/N=C(/CN)C[NH3+] 104596110 573054101 /nfs/dbraw/zinc/05/41/01/573054101.db2.gz LAULUBPBLZAGKC-UHFFFAOYSA-N 1 3 141.174 -1.090 10 30 AAEEHO C#CC[C@H](N)C(=O)NCCC[NH3+] 128533490 573060461 /nfs/dbraw/zinc/06/04/61/573060461.db2.gz JBASJLMZIVFPHV-ZETCQYMHSA-N 1 3 169.228 -1.198 10 30 AAEEHO C#CC[C@@H](N)C(=O)NCCC[NH3+] 128533693 573062637 /nfs/dbraw/zinc/06/26/37/573062637.db2.gz JBASJLMZIVFPHV-SSDOTTSWSA-N 1 3 169.228 -1.198 10 30 AAEEHO C=CC[C@H](N)C(=O)NCC[NH3+] 128533059 573064158 /nfs/dbraw/zinc/06/41/58/573064158.db2.gz UHLZLRKYSGFHOP-LURJTMIESA-N 1 3 157.217 -1.035 10 30 AAEEHO NC/C=N/CC[NH3+] 104634389 573099111 /nfs/dbraw/zinc/09/91/11/573099111.db2.gz GQNSUZINXYKBSA-XVNBXDOJSA-N 1 3 101.153 -1.025 10 30 AAEEHO C#CC[C@@H]([NH3+])[C@H](O)c1c[n+](C)n[n-]1 642859736 573179675 /nfs/dbraw/zinc/17/96/75/573179675.db2.gz PGJZUTMTXDLJGX-SVRRBLITSA-N 1 3 181.219 -2.083 10 30 AAEEHO CN1CCC(NC(N)=[NH+]N)CC1 82967134 573346588 /nfs/dbraw/zinc/34/65/88/573346588.db2.gz QGQUKAUELMIWGD-UHFFFAOYSA-N 1 3 171.248 -1.141 10 30 AAEEHO NCC#CC(=O)NCCCC[NH3+] 717449994 573476730 /nfs/dbraw/zinc/47/67/30/573476730.db2.gz VREPONFXRVBALP-UHFFFAOYSA-N 1 3 169.228 -1.196 10 30 AAEEHO CC1C(=O)ON=C1[C@H](CC[NH3+])C(N)=O 215285648 573589539 /nfs/dbraw/zinc/58/95/39/573589539.db2.gz HUPXAKGJGZVWDN-UHNVWZDZSA-N 1 3 199.210 -1.014 10 30 AAEEHO N[NH+]=C(N)N1CCN2CCC[C@@H]2C1 86932839 573700520 /nfs/dbraw/zinc/70/05/20/573700520.db2.gz JAGOXBIJSYJUEN-SSDOTTSWSA-N 1 3 183.259 -1.045 10 30 AAEEHO NN/C=[NH+]/CCC[C@H](N)C(N)=O 205359893 573894103 /nfs/dbraw/zinc/89/41/03/573894103.db2.gz YYUSUFBTGKCPPC-YFKPBYRVSA-N 1 3 173.220 -1.929 10 30 AAEEHO C1NCC12OC21C[NH2+]C1 39132026 166109553 /nfs/dbraw/zinc/10/95/53/166109553.db2.gz NGFPULVTLMFBCH-UHFFFAOYSA-N 1 3 126.159 -1.299 10 30 AAEEHO CC(=CN=NC(N)=[NH2+])N=NC(N)N 14951867 166229869 /nfs/dbraw/zinc/22/98/69/166229869.db2.gz MXWHMTNPTTVWDM-LKCHQCAESA-N 1 3 184.207 -2.105 10 30 in-vitro AAEEHO CC(=CN=NC(N)N)N=NC(N)=[NH2+] 14951867 166229871 /nfs/dbraw/zinc/22/98/71/166229871.db2.gz MXWHMTNPTTVWDM-LKCHQCAESA-N 1 3 184.207 -2.105 10 30 in-vitro AAEEHO CC(N=NC(N)=[NH2+])=C(C)N=NC(N)N 17002993 166231550 /nfs/dbraw/zinc/23/15/50/166231550.db2.gz QCPPROTWPVZXKL-HMMKTVFPSA-N 1 3 198.234 -1.296 10 30 AAEEHO COC(=O)CCNC(=N)C(N)=[NH2+] 28246045 168085052 /nfs/dbraw/zinc/08/50/52/168085052.db2.gz PKLKZMNKRYUEEU-UHFFFAOYSA-N 1 3 172.188 -1.157 10 30 AAEEHO COC(=O)CCNC(=[NH2+])C(=N)N 28246045 168085055 /nfs/dbraw/zinc/08/50/55/168085055.db2.gz PKLKZMNKRYUEEU-UHFFFAOYSA-N 1 3 172.188 -1.157 10 30 AAEEHO NCCN=NC(N)=[NH2+] 4759076 169137667 /nfs/dbraw/zinc/13/76/67/169137667.db2.gz ILWWADZLDULNIR-FARCUNLSSA-N 1 3 115.140 -1.586 10 30 AAEEHO NC(=[NH2+])NCCC[C@H](N)C(=O)NO 5113859 169168262 /nfs/dbraw/zinc/16/82/62/169168262.db2.gz IXHTVNGQTIZAFS-BYPYZUCNSA-N 1 3 189.219 -2.127 10 30 in-vitro AAEEHO NC(N=O)NCCC[NH3+] 12504205 169179575 /nfs/dbraw/zinc/17/95/75/169179575.db2.gz HYBLXYGPQAIGPY-UHFFFAOYSA-N 1 3 132.167 -1.371 10 30 in-vivo AAEEHO N[C@H](CCCC[NH3+])C(=O)NO 4507540 169181883 /nfs/dbraw/zinc/18/18/83/169181883.db2.gz NZWPVDFOIUKVSJ-RXMQYKEDSA-N 1 3 161.205 -1.052 10 30 AAEEHO CCC(=CN=NC(N)=[NH2+])N=NC(N)N 100029859 171162284 /nfs/dbraw/zinc/16/22/84/171162284.db2.gz DDNVYHHARMNUBE-HMMKTVFPSA-N 1 3 198.234 -1.296 10 30 in-vitro,metabolite AAEEHO CCC(=CN=NC(N)N)N=NC(N)=[NH2+] 100029859 171162287 /nfs/dbraw/zinc/16/22/87/171162287.db2.gz DDNVYHHARMNUBE-HMMKTVFPSA-N 1 3 198.234 -1.296 10 30 in-vitro,metabolite AAEEHO CNC(NC[C@H]1CCN(C)C1)=[NH+]N 164654600 344248950 /nfs/dbraw/zinc/24/89/50/344248950.db2.gz XXZMCBNYGHMHCC-SSDOTTSWSA-N 1 3 185.275 -1.023 10 30 AAEEHO N#C[C@H]1CN(C(=N)NC(N)=[NH2+])CCO1 216098833 344394817 /nfs/dbraw/zinc/39/48/17/344394817.db2.gz JXHOVPDSKXKLMY-YFKPBYRVSA-N 1 3 196.214 -1.581 10 30 AAEEHO NCC#CC#CC[NH3+] 104568550 343732897 /nfs/dbraw/zinc/73/28/97/343732897.db2.gz AIYPMVLGZIAKRM-UHFFFAOYSA-N 1 3 108.144 -1.089 10 30 AAEEHO CN1CCN(C)[C@H](CC(N)=[NH+]N)C1 149773708 344070653 /nfs/dbraw/zinc/07/06/53/344070653.db2.gz PCVNWBOYCUYGKK-SSDOTTSWSA-N 1 3 185.275 -1.147 10 30 AAEEHO CNC(NC[C@@H]1CCN(C)C1)=[NH+]N 164654485 344248964 /nfs/dbraw/zinc/24/89/64/344248964.db2.gz XXZMCBNYGHMHCC-ZETCQYMHSA-N 1 3 185.275 -1.023 10 30 AAEEHO CN(C)N=C(N)NC(N)=[NH2+] 215953089 344393958 /nfs/dbraw/zinc/39/39/58/344393958.db2.gz KHYCSJZWGQWLSI-UHFFFAOYSA-N 1 3 144.182 -1.949 10 30 AAEEHO N=C(NC(N)=[NH2+])N1CC(=O)NC(=O)C1 216098678 344394755 /nfs/dbraw/zinc/39/47/55/344394755.db2.gz XYNGOWSRVFBIPE-UHFFFAOYSA-N 1 3 198.186 -2.847 10 30 AAEEHO N#C[C@@H]1CN(C(=N)NC(N)=[NH2+])CCO1 216098796 344394769 /nfs/dbraw/zinc/39/47/69/344394769.db2.gz JXHOVPDSKXKLMY-RXMQYKEDSA-N 1 3 196.214 -1.581 10 30 AAEEHO CN1CCN(C)[C@@H](CC(N)=[NH+]N)C1 228107705 344557787 /nfs/dbraw/zinc/55/77/87/344557787.db2.gz PCVNWBOYCUYGKK-ZETCQYMHSA-N 1 3 185.275 -1.147 10 30 AAEEHO CN(C)[C@H]1[C@@H]2CN(C(N)=[NH+]N)C[C@@H]21 306664778 345528467 /nfs/dbraw/zinc/52/84/67/345528467.db2.gz SHIDJOFUBJCLNG-ZMONIFLSSA-N 1 3 183.259 -1.333 10 30 AAEEHO CN(C)CC1CN(C(N)=[NH+]N)C1 307251176 345923160 /nfs/dbraw/zinc/92/31/60/345923160.db2.gz QHDZGTIFEJVWCD-UHFFFAOYSA-N 1 3 171.248 -1.332 10 30 AAEEHO CC1C(=O)ON=C1[C@@H](CC[NH3+])C(N)=O 215285608 573587917 /nfs/dbraw/zinc/58/79/17/573587917.db2.gz HUPXAKGJGZVWDN-CRCLSJGQSA-N 1 3 199.210 -1.014 10 30 AAEEHO CC1C(=O)ON=C1[C@@H](CC[NH3+])C(N)=O 215285567 573592337 /nfs/dbraw/zinc/59/23/37/573592337.db2.gz HUPXAKGJGZVWDN-RFZPGFLSSA-N 1 3 199.210 -1.014 10 30 AAEEHO CC1C(=O)ON=C1[C@H](CC[NH3+])C(N)=O 215285692 573592413 /nfs/dbraw/zinc/59/24/13/573592413.db2.gz HUPXAKGJGZVWDN-WHFBIAKZSA-N 1 3 199.210 -1.014 10 30 AAEEHO N[NH+]=C(N)N1CCN2CCC[C@H]2C1 86932841 573697290 /nfs/dbraw/zinc/69/72/90/573697290.db2.gz JAGOXBIJSYJUEN-ZETCQYMHSA-N 1 3 183.259 -1.045 10 30 AAEEHO CC(=O)C1=C(C)NC(N)=[NH+]N1C(=N)N 238120148 573795405 /nfs/dbraw/zinc/79/54/05/573795405.db2.gz UMZPGHQHWLAUNF-UHFFFAOYSA-N 1 3 196.214 -1.165 10 30 AAEEHO CO/N=C(\CN)C[NH3+] 104593653 573049901 /nfs/dbraw/zinc/04/99/01/573049901.db2.gz RUBLHBJHEAZIKN-UHFFFAOYSA-N 1 3 117.152 -1.094 10 30 AAEEHO CO/N=C(/CN)C[NH3+] 104593653 573049907 /nfs/dbraw/zinc/04/99/07/573049907.db2.gz RUBLHBJHEAZIKN-UHFFFAOYSA-N 1 3 117.152 -1.094 10 30 AAEEHO N#CCCNCCNCCNCC[NH3+] 22589774 573215024 /nfs/dbraw/zinc/21/50/24/573215024.db2.gz IHUXKNVDSOLKCH-UHFFFAOYSA-N 1 3 199.302 -1.372 10 30 AAEEHO NC(=[NH2+])NCCCC[C@@H](N)C(N)=O 214956657 573750308 /nfs/dbraw/zinc/75/03/08/573750308.db2.gz UVVXOJABNAHVCS-RXMQYKEDSA-N 1 3 187.247 -1.757 10 30 AAEEHO C#CC[C@H](N)C(=O)NCC[NH3+] 128532585 1169178180 /nfs/dbraw/zinc/17/81/80/1169178180.db2.gz JFSZRMUBVTZAKE-LURJTMIESA-N 1 3 155.201 -1.588 10 30 AAEEHO