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[N@H+]1CCC[C@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823849938 607720273 /nfs/dbraw/zinc/72/02/73/607720273.db2.gz DHEVHTHRDFUWMB-ZDUSSCGKSA-N 1 2 311.349 0.407 20 50 DCGDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823849938 607720275 /nfs/dbraw/zinc/72/02/75/607720275.db2.gz DHEVHTHRDFUWMB-ZDUSSCGKSA-N 1 2 311.349 0.407 20 50 DCGDLO Cc1cc(NNC(=O)c2ccc(-c3nn[nH]n3)cn2)nc(C)[nH+]1 ZINC000737279371 945027778 /nfs/dbraw/zinc/02/77/78/945027778.db2.gz BECHZUZCFNEWOL-UHFFFAOYSA-N 1 2 311.309 0.425 20 50 DCGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCn2cc[nH+]c2C1 ZINC000826446299 607464997 /nfs/dbraw/zinc/46/49/97/607464997.db2.gz GTHHSWOZTLVNKE-LLVKDONJSA-N 1 2 324.348 0.769 20 50 DCGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCn2cc[nH+]c2C1 ZINC000826448381 607464065 /nfs/dbraw/zinc/46/40/65/607464065.db2.gz SSALQQLNXAMQLU-NSHDSACASA-N 1 2 324.348 0.769 20 50 DCGDLO CC(C)[N@H+](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824284030 608571178 /nfs/dbraw/zinc/57/11/78/608571178.db2.gz ARUJSLLCQSHSIA-UHFFFAOYSA-N 1 2 324.776 0.698 20 50 DCGDLO CC(C)[N@@H+](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824284030 608571179 /nfs/dbraw/zinc/57/11/79/608571179.db2.gz ARUJSLLCQSHSIA-UHFFFAOYSA-N 1 2 324.776 0.698 20 50 DCGDLO CCC[N@H+](C)CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736472816 944830321 /nfs/dbraw/zinc/83/03/21/944830321.db2.gz SWIGWVMHAYRYFT-UHFFFAOYSA-N 1 2 322.373 0.763 20 50 DCGDLO CCC[N@@H+](C)CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736472816 944830333 /nfs/dbraw/zinc/83/03/33/944830333.db2.gz SWIGWVMHAYRYFT-UHFFFAOYSA-N 1 2 322.373 0.763 20 50 DCGDLO C[NH+]1CCC(CNC(=O)NNC(=O)[O-])([NH+]2CCCCC2)CC1 ZINC000828460627 604223378 /nfs/dbraw/zinc/22/33/78/604223378.db2.gz WJKLEKWAWLBWAB-UHFFFAOYSA-N 1 2 313.402 0.419 20 50 DCGDLO O=C(NNc1cc[nH+]cc1Cl)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826450148 608181061 /nfs/dbraw/zinc/18/10/61/608181061.db2.gz YSILTKDRKRHXJA-UHFFFAOYSA-N 1 2 304.701 0.422 20 50 DCGDLO CCN(CC)S(=O)(=O)CC(=O)NNc1cc[nH+]cc1Cl ZINC000133888348 667491212 /nfs/dbraw/zinc/49/12/12/667491212.db2.gz NOXIBRAMGNTUDH-UHFFFAOYSA-N 1 2 320.802 0.850 20 50 DCGDLO O=C(NN=C1C[NH+]2CCC1CC2)c1cccc(-c2nn[nH]n2)c1 ZINC000738128541 945196936 /nfs/dbraw/zinc/19/69/36/945196936.db2.gz FZSJTOBVPZRDRA-UHFFFAOYSA-N 1 2 311.349 0.678 20 50 DCGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCn2c[nH+]cc2C1 ZINC000826446608 607571211 /nfs/dbraw/zinc/57/12/11/607571211.db2.gz RQPDLYWEHLOVOS-LLVKDONJSA-N 1 2 324.348 0.769 20 50 DCGDLO CC[C@H](C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)[NH+](C)C ZINC000820841750 945567167 /nfs/dbraw/zinc/56/71/67/945567167.db2.gz DBXUJCGWFLIRFE-MRVPVSSYSA-N 1 2 322.373 0.761 20 50 DCGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCn2cc[nH+]c2C1 ZINC000826448380 607464058 /nfs/dbraw/zinc/46/40/58/607464058.db2.gz SSALQQLNXAMQLU-LLVKDONJSA-N 1 2 324.348 0.769 20 50 DCGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCn2c[nH+]cc2C1 ZINC000826446609 607571160 /nfs/dbraw/zinc/57/11/60/607571160.db2.gz RQPDLYWEHLOVOS-NSHDSACASA-N 1 2 324.348 0.769 20 50 DCGDLO C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[NH+](C)C ZINC000826231819 608630714 /nfs/dbraw/zinc/63/07/14/608630714.db2.gz BMBRTFLCZDCJNM-LURJTMIESA-N 1 2 310.749 0.308 20 50 DCGDLO Cn1ncc2c1CCC[C@H]2[N@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000135622612 667617370 /nfs/dbraw/zinc/61/73/70/667617370.db2.gz ZBQIGPKSISZFNK-GFCCVEGCSA-N 1 2 305.382 0.287 20 50 DCGDLO Cn1ncc2c1CCC[C@H]2[N@@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000135622612 667617373 /nfs/dbraw/zinc/61/73/73/667617373.db2.gz ZBQIGPKSISZFNK-GFCCVEGCSA-N 1 2 305.382 0.287 20 50 DCGDLO CC[NH+](CC)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825412258 608574296 /nfs/dbraw/zinc/57/42/96/608574296.db2.gz MUJUWECDBNZOLI-UHFFFAOYSA-N 1 2 324.776 0.700 20 50 DCGDLO CC[C@@H](C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)[NH+](C)C ZINC000820841752 945567905 /nfs/dbraw/zinc/56/79/05/945567905.db2.gz DBXUJCGWFLIRFE-QMMMGPOBSA-N 1 2 322.373 0.761 20 50 DCGDLO O=C(NNc1cc[nH+]cc1Cl)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826449799 609224621 /nfs/dbraw/zinc/22/46/21/609224621.db2.gz KHSCEJONTDONLQ-UHFFFAOYSA-N 1 2 304.701 0.422 20 50 DCGDLO O=C(CCCn1cc[nH+]c1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826406823 607717918 /nfs/dbraw/zinc/71/79/18/607717918.db2.gz OSEUZNIQZYVCON-UHFFFAOYSA-N 1 2 312.337 0.987 20 50 DCGDLO CC[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[NH+](C)C ZINC000825039150 608573276 /nfs/dbraw/zinc/57/32/76/608573276.db2.gz NAPTYWVSEFEQST-MRVPVSSYSA-N 1 2 324.776 0.698 20 50 DCGDLO O=C(CCCn1cc[nH+]c1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826406705 607343267 /nfs/dbraw/zinc/34/32/67/607343267.db2.gz JIVGAEGPRANNLJ-UHFFFAOYSA-N 1 2 312.337 0.987 20 50 DCGDLO Cc1cc(NNC(=O)Cc2cccc(-c3nn[nH]n3)c2)nc(C)[nH+]1 ZINC000822209418 945993678 /nfs/dbraw/zinc/99/36/78/945993678.db2.gz HZUIJYXRZBCUCB-UHFFFAOYSA-N 1 2 324.348 0.959 20 50 DCGDLO CC[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[NH+](C)C ZINC000825039151 608573214 /nfs/dbraw/zinc/57/32/14/608573214.db2.gz NAPTYWVSEFEQST-QMMMGPOBSA-N 1 2 324.776 0.698 20 50 DCGDLO C#CC[N@H+]1CCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823849985 607344933 /nfs/dbraw/zinc/34/49/33/607344933.db2.gz GASLJJSBHRMRDP-ZDUSSCGKSA-N 1 2 311.349 0.407 20 50 DCGDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823849985 607344935 /nfs/dbraw/zinc/34/49/35/607344935.db2.gz GASLJJSBHRMRDP-ZDUSSCGKSA-N 1 2 311.349 0.407 20 50 DCGDLO Cc1cc(NNC(=O)c2cc(-c3nn[nH]n3)cn2C)nc(C)[nH+]1 ZINC000822209514 945994130 /nfs/dbraw/zinc/99/41/30/945994130.db2.gz MAYQHMPXUOREAW-UHFFFAOYSA-N 1 2 313.325 0.369 20 50 DCGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H](C)[NH+](C)C)o1 ZINC000820203067 945379623 /nfs/dbraw/zinc/37/96/23/945379623.db2.gz PHNXHEXCXMPEQH-ZETCQYMHSA-N 1 2 308.346 0.371 20 50 DCGDLO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCn2cc[nH+]c2C1 ZINC000826446300 607465381 /nfs/dbraw/zinc/46/53/81/607465381.db2.gz GTHHSWOZTLVNKE-NSHDSACASA-N 1 2 324.348 0.769 20 50 DCGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCn2c[nH+]cc2C1 ZINC000826448400 607571064 /nfs/dbraw/zinc/57/10/64/607571064.db2.gz UKYDQYYDVPWACT-LLVKDONJSA-N 1 2 324.348 0.769 20 50 DCGDLO Cc1cc(NNC(=O)c2ccc(-c3nn[nH]n3)nc2)nc(C)[nH+]1 ZINC000737281647 945031073 /nfs/dbraw/zinc/03/10/73/945031073.db2.gz VFEROAMTQDCEKN-UHFFFAOYSA-N 1 2 311.309 0.425 20 50 DCGDLO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCn2c[nH+]cc2C1 ZINC000826448401 607570969 /nfs/dbraw/zinc/57/09/69/607570969.db2.gz UKYDQYYDVPWACT-NSHDSACASA-N 1 2 324.348 0.769 20 50 DCGDLO Cc1cc(NNC(=O)Cc2ccc(-c3nn[nH]n3)cc2)nc(C)[nH+]1 ZINC000737280605 945028745 /nfs/dbraw/zinc/02/87/45/945028745.db2.gz NEKBCCFTSUMSTF-UHFFFAOYSA-N 1 2 324.348 0.959 20 50 DCGDLO CCC[N@H+](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825301521 608575524 /nfs/dbraw/zinc/57/55/24/608575524.db2.gz MVGNYYIRALVAQY-UHFFFAOYSA-N 1 2 324.776 0.700 20 50 DCGDLO CCC[N@@H+](C)CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825301521 608575525 /nfs/dbraw/zinc/57/55/25/608575525.db2.gz MVGNYYIRALVAQY-UHFFFAOYSA-N 1 2 324.776 0.700 20 50 DCGDLO Cn1cc(-c2nn[nH]n2)cc1C(=O)NNc1cc[nH+]cc1Cl ZINC000822645689 946144393 /nfs/dbraw/zinc/14/43/93/946144393.db2.gz KQXRRLIWXULCTP-UHFFFAOYSA-N 1 2 318.728 0.432 20 50 DCGDLO O=C(NNc1cc[nH+]cc1Cl)c1ccc(-c2nn[nH]n2)nc1 ZINC000823281117 606854402 /nfs/dbraw/zinc/85/44/02/606854402.db2.gz MMNWHKGZXKGSOG-UHFFFAOYSA-N 1 2 316.712 0.489 20 50 DCGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cn2cc[nH+]c2)o1 ZINC000820202063 945375848 /nfs/dbraw/zinc/37/58/48/945375848.db2.gz FFOTUCIAFZSSLI-UHFFFAOYSA-N 1 2 317.313 0.318 20 50 DCGDLO O=C(NNc1cc[nH+]cc1Cl)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000823281200 946404793 /nfs/dbraw/zinc/40/47/93/946404793.db2.gz NTRZZCJPNJQESL-UHFFFAOYSA-N 1 2 304.701 0.422 20 50 DCGDLO O=C(NNc1cc[nH+]cc1Cl)c1ccc(-c2nn[nH]n2)cn1 ZINC000823280877 606854228 /nfs/dbraw/zinc/85/42/28/606854228.db2.gz HNKZMYCQEKRCHK-UHFFFAOYSA-N 1 2 316.712 0.489 20 50 DCGDLO