smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000000159647 536425676 /nfs/dbraw/zinc/42/56/76/536425676.db2.gz JVINSPXXPZUMTH-UHFFFAOYSA-N 1 1 218.264 -0.318 50 30 BBEAMO CN(C)CCC[NH2+]CCCNC(=O)/C=N/O ZINC000001789425 387786459 /nfs/dbraw/zinc/78/64/59/387786459.db2.gz DDHXMDITSNVXAI-UKTHLTGXSA-N 1 1 230.312 -0.506 50 30 BBEAMO CN(C)CCC[NH2+]CCCCNC(=O)/C=N/O ZINC000002348948 384147377 /nfs/dbraw/zinc/14/73/77/384147377.db2.gz IXAQIGCWBJQRBH-GXDHUFHOSA-N 1 1 244.339 -0.116 50 30 BBEAMO CC(=NO)C(=O)NCCC[NH+]1CCOCC1 ZINC000004104428 372142590 /nfs/dbraw/zinc/14/25/90/372142590.db2.gz YONSNRDYMWILAU-UHFFFAOYSA-N 1 1 229.280 -0.325 50 30 BBEAMO C=CCNC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000004497854 166361550 /nfs/dbraw/zinc/36/15/50/166361550.db2.gz MKWFUHKGXCNUHU-SNVBAGLBSA-N 1 1 239.319 -0.111 50 30 BBEAMO C=CCNC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000004497855 166360998 /nfs/dbraw/zinc/36/09/98/166360998.db2.gz MKWFUHKGXCNUHU-JTQLQIEISA-N 1 1 239.319 -0.111 50 30 BBEAMO NC(=[NH2+])N=NC=C(N=NC(N)N)c1ccccc1 ZINC000004957047 640630342 /nfs/dbraw/zinc/63/03/42/640630342.db2.gz GUWYZFXTOZCQRE-RPPWDCTQSA-N 1 1 246.278 -0.657 50 30 BBEAMO C[NH+](C)CCNC(=O)/C(=N\O)c1ccccn1 ZINC000005018106 384093024 /nfs/dbraw/zinc/09/30/24/384093024.db2.gz DUZRXEWYMHBFIF-UVTDQMKNSA-N 1 1 236.275 -0.062 50 30 BBEAMO O=C(C[NH+]1CCC(=NO)CC1)N1CCOCC1 ZINC000009156384 342809056 /nfs/dbraw/zinc/80/90/56/342809056.db2.gz WGWPZLOSUMFPSI-UHFFFAOYSA-N 1 1 241.291 -0.229 50 30 BBEAMO CN(C)CCC[NH2+]CCCNC(=O)/C=N\O ZINC000013118478 384350302 /nfs/dbraw/zinc/35/03/02/384350302.db2.gz DDHXMDITSNVXAI-LCYFTJDESA-N 1 1 230.312 -0.506 50 30 BBEAMO C/C(=N\O)C(=O)NCCC[NH+]1CCOCC1 ZINC000013425429 342866868 /nfs/dbraw/zinc/86/68/68/342866868.db2.gz YONSNRDYMWILAU-FMIVXFBMSA-N 1 1 229.280 -0.325 50 30 BBEAMO C[NH2+]CCCNC(=O)/C(=N\O)c1ccccn1 ZINC000013425430 173347147 /nfs/dbraw/zinc/34/71/47/173347147.db2.gz QDZBEBTYILIQHR-GDNBJRDFSA-N 1 1 236.275 -0.014 50 30 BBEAMO NC(=[NH2+])NCCC[C@]([NH3+])(C(=O)[O-])C(F)F ZINC000013533425 181323161 /nfs/dbraw/zinc/32/31/61/181323161.db2.gz YEORLXJBCPPSOC-SSDOTTSWSA-N 1 1 224.211 -0.913 50 30 in-vitro BBEAMO NC(=[NH2+])NCCC[C@@]([NH3+])(C(=O)[O-])C(F)F ZINC000013533429 181323007 /nfs/dbraw/zinc/32/30/07/181323007.db2.gz YEORLXJBCPPSOC-ZETCQYMHSA-N 1 1 224.211 -0.913 50 30 in-vitro BBEAMO O=C(/C=N/O)NCCC[NH+]1CCOCC1 ZINC000018161654 384941049 /nfs/dbraw/zinc/94/10/49/384941049.db2.gz PWYSNBTWGLQLER-DHZHZOJOSA-N 1 1 215.253 -0.715 50 30 BBEAMO N#CCC(=O)NCCC[NH+]1CCOCC1 ZINC000019852300 342789310 /nfs/dbraw/zinc/78/93/10/342789310.db2.gz IFXUPQLGROKDRR-UHFFFAOYSA-N 1 1 211.265 -0.261 50 30 BBEAMO C#CCOC[C@H](O)C[NH+]1CCN(CC)CC1 ZINC000020725194 355943333 /nfs/dbraw/zinc/94/33/33/355943333.db2.gz XQFGQDVOWNGHBO-GFCCVEGCSA-N 1 1 226.320 -0.365 50 30 BBEAMO C#CCOC[C@@H](O)C[NH+]1CCN(CC)CC1 ZINC000020725198 386724971 /nfs/dbraw/zinc/72/49/71/386724971.db2.gz XQFGQDVOWNGHBO-LBPRGKRZSA-N 1 1 226.320 -0.365 50 30 BBEAMO C=CCOC[C@H](O)CN1CC[NH+](CCO)CC1 ZINC000020725566 386722395 /nfs/dbraw/zinc/72/23/95/386722395.db2.gz ZWRWSPZPKIVFPF-GFCCVEGCSA-N 1 1 244.335 -0.840 50 30 BBEAMO C=CCOC[C@@H](O)CN1CC[NH+](CCO)CC1 ZINC000020725571 386724292 /nfs/dbraw/zinc/72/42/92/386724292.db2.gz ZWRWSPZPKIVFPF-LBPRGKRZSA-N 1 1 244.335 -0.840 50 30 BBEAMO N#CCCNC(=O)CC[NH+]1CCOCC1 ZINC000020789779 371327113 /nfs/dbraw/zinc/32/71/13/371327113.db2.gz NUWGYUWFQXBXLV-UHFFFAOYSA-N 1 1 211.265 -0.261 50 30 BBEAMO C#CCNC(=O)C[NH+]1CCC2(CC1)OCCO2 ZINC000026934585 356669803 /nfs/dbraw/zinc/66/98/03/356669803.db2.gz SVWBUUWUMJXOJI-UHFFFAOYSA-N 1 1 238.287 -0.425 50 30 BBEAMO C=CCNC(=O)C[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000040460648 166367083 /nfs/dbraw/zinc/36/70/83/166367083.db2.gz LYBJUXIFQKQYAX-VIFPVBQESA-N 1 1 225.292 -0.514 50 30 BBEAMO C=CCNC(=O)C[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000040460649 166365805 /nfs/dbraw/zinc/36/58/05/166365805.db2.gz LYBJUXIFQKQYAX-SECBINFHSA-N 1 1 225.292 -0.514 50 30 BBEAMO N#CCCNC(=O)C[NH+]1CCC(CO)CC1 ZINC000046091448 188297893 /nfs/dbraw/zinc/29/78/93/188297893.db2.gz XBDRWNPABIIVGR-UHFFFAOYSA-N 1 1 225.292 -0.279 50 30 BBEAMO C=CCNC(=O)[C@H](C)N1CC[NH+](CCO)CC1 ZINC000048776140 166388185 /nfs/dbraw/zinc/38/81/85/166388185.db2.gz VZJNMUJLBDCCFO-NSHDSACASA-N 1 1 241.335 -0.713 50 30 BBEAMO C=CCNC(=O)[C@@H](C)N1CC[NH+](CCO)CC1 ZINC000048776143 166381937 /nfs/dbraw/zinc/38/19/37/166381937.db2.gz VZJNMUJLBDCCFO-LLVKDONJSA-N 1 1 241.335 -0.713 50 30 BBEAMO C=CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000055060948 166374929 /nfs/dbraw/zinc/37/49/29/166374929.db2.gz APKHTUJMABJPSK-JTQLQIEISA-N 1 1 239.319 -0.113 50 30 BBEAMO C=CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1C(C)C ZINC000055060948 166374926 /nfs/dbraw/zinc/37/49/26/166374926.db2.gz APKHTUJMABJPSK-JTQLQIEISA-N 1 1 239.319 -0.113 50 30 BBEAMO C=CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000055060949 166372277 /nfs/dbraw/zinc/37/22/77/166372277.db2.gz APKHTUJMABJPSK-SNVBAGLBSA-N 1 1 239.319 -0.113 50 30 BBEAMO C=CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C(C)C ZINC000055060949 166372275 /nfs/dbraw/zinc/37/22/75/166372275.db2.gz APKHTUJMABJPSK-SNVBAGLBSA-N 1 1 239.319 -0.113 50 30 BBEAMO C=CCNC(=[NH2+])NC[C@H](C)N1CCN(C)CC1 ZINC000065532910 187785393 /nfs/dbraw/zinc/78/53/93/187785393.db2.gz UMBWEWGWOWTBRS-NSHDSACASA-N 1 1 239.367 -0.287 50 30 BBEAMO C=CCNC(=[NH2+])NC[C@@H](C)N1CCN(C)CC1 ZINC000065532914 388085088 /nfs/dbraw/zinc/08/50/88/388085088.db2.gz UMBWEWGWOWTBRS-LLVKDONJSA-N 1 1 239.367 -0.287 50 30 BBEAMO C#CC[N@@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000069443969 166171721 /nfs/dbraw/zinc/17/17/21/166171721.db2.gz ISCUHNYSQBKTFX-UHFFFAOYSA-N 1 1 223.320 -0.285 50 30 BBEAMO C#CC[N@H+]1CCCN(CC(=O)N(C)C)CC1 ZINC000069443969 166171719 /nfs/dbraw/zinc/17/17/19/166171719.db2.gz ISCUHNYSQBKTFX-UHFFFAOYSA-N 1 1 223.320 -0.285 50 30 BBEAMO C#CCN1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000069443969 166171712 /nfs/dbraw/zinc/17/17/12/166171712.db2.gz ISCUHNYSQBKTFX-UHFFFAOYSA-N 1 1 223.320 -0.285 50 30 BBEAMO CCN1CCN([C@@H](C)CNC(=[NH2+])NC)CC1 ZINC000069739800 373682872 /nfs/dbraw/zinc/68/28/72/373682872.db2.gz MJSJPOMVJGHLGJ-JTQLQIEISA-N 1 1 227.356 -0.454 50 30 BBEAMO CCN1CCN([C@H](C)CNC(=[NH2+])NC)CC1 ZINC000069739801 373682792 /nfs/dbraw/zinc/68/27/92/373682792.db2.gz MJSJPOMVJGHLGJ-SNVBAGLBSA-N 1 1 227.356 -0.454 50 30 BBEAMO CCNC(NCCN1CCN(C)CC1)=[NH+]CC ZINC000069775514 170042479 /nfs/dbraw/zinc/04/24/79/170042479.db2.gz HLRWDWOXGNWUTE-UHFFFAOYSA-N 1 1 241.383 -0.191 50 30 BBEAMO C=CCNC(=O)CN1CC[N@H+](C)C[C@H]1C ZINC000069976079 166364643 /nfs/dbraw/zinc/36/46/43/166364643.db2.gz FADAVNXUJWGZKC-SNVBAGLBSA-N 1 1 211.309 -0.076 50 30 BBEAMO C=CCNC(=O)CN1CC[N@H+](C)C[C@@H]1C ZINC000069976085 166366552 /nfs/dbraw/zinc/36/65/52/166366552.db2.gz FADAVNXUJWGZKC-JTQLQIEISA-N 1 1 211.309 -0.076 50 30 BBEAMO CC(C)N(C)CCNC(=[NH2+])N1CCOCC1 ZINC000071847274 374309211 /nfs/dbraw/zinc/30/92/11/374309211.db2.gz SNHVLVRPGKSPKZ-UHFFFAOYSA-N 1 1 228.340 -0.027 50 30 BBEAMO C=CCNC(=O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000071847295 166366344 /nfs/dbraw/zinc/36/63/44/166366344.db2.gz YGDHJVZIRVBXIK-NSHDSACASA-N 1 1 241.335 -0.713 50 30 BBEAMO C=CCNC(=O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000071847296 166365434 /nfs/dbraw/zinc/36/54/34/166365434.db2.gz YGDHJVZIRVBXIK-LLVKDONJSA-N 1 1 241.335 -0.713 50 30 BBEAMO C=CC[N@H+](CCO)CC(=O)NCCC ZINC000071909870 166341018 /nfs/dbraw/zinc/34/10/18/166341018.db2.gz BSAPZRDFRUMXJV-UHFFFAOYSA-N 1 1 200.282 -0.007 50 30 BBEAMO C=CC[N@@H+](CCO)CC(=O)NCCC ZINC000071909870 166341016 /nfs/dbraw/zinc/34/10/16/166341016.db2.gz BSAPZRDFRUMXJV-UHFFFAOYSA-N 1 1 200.282 -0.007 50 30 BBEAMO C[C@@H](CO)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000078515380 132410853 /nfs/dbraw/zinc/41/08/53/132410853.db2.gz GBNWDUGCHJKJGC-JTQLQIEISA-N 1 1 247.302 -0.149 50 30 BBEAMO C[C@H](CO)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000078515384 388681957 /nfs/dbraw/zinc/68/19/57/388681957.db2.gz GBNWDUGCHJKJGC-SNVBAGLBSA-N 1 1 247.302 -0.149 50 30 BBEAMO CC#CC[N@@H+](CCO)CCN1CCOCC1 ZINC000086168590 188125942 /nfs/dbraw/zinc/12/59/42/188125942.db2.gz HHPYNGKPRPIVFS-UHFFFAOYSA-N 1 1 226.320 -0.364 50 30 BBEAMO C#CCN1CC[N@H+](CC#C)C[C@H]1C(=O)N(C)C ZINC000089310384 188098179 /nfs/dbraw/zinc/09/81/79/188098179.db2.gz IFAURSRTESFABL-LBPRGKRZSA-N 1 1 233.315 -0.673 50 30 BBEAMO C#CCN1CC[N@@H+](CC#C)C[C@H]1C(=O)N(C)C ZINC000089310384 188098177 /nfs/dbraw/zinc/09/81/77/188098177.db2.gz IFAURSRTESFABL-LBPRGKRZSA-N 1 1 233.315 -0.673 50 30 BBEAMO C#CCN1CC[N@H+](CC#C)C[C@@H]1C(=O)N(C)C ZINC000089310386 188271643 /nfs/dbraw/zinc/27/16/43/188271643.db2.gz IFAURSRTESFABL-GFCCVEGCSA-N 1 1 233.315 -0.673 50 30 BBEAMO C#CCN1CC[N@@H+](CC#C)C[C@@H]1C(=O)N(C)C ZINC000089310386 188271642 /nfs/dbraw/zinc/27/16/42/188271642.db2.gz IFAURSRTESFABL-GFCCVEGCSA-N 1 1 233.315 -0.673 50 30 BBEAMO CN(CCCNC(=O)/C=N/O)CC[NH+](C)C ZINC000095115846 524060911 /nfs/dbraw/zinc/06/09/11/524060911.db2.gz NXYFDDDPUCMQOU-FMIVXFBMSA-N 1 1 230.312 -0.554 50 30 BBEAMO CN(C)CC[N@@H+](C)CCCNC(=O)/C=N/O ZINC000095115846 524060910 /nfs/dbraw/zinc/06/09/10/524060910.db2.gz NXYFDDDPUCMQOU-FMIVXFBMSA-N 1 1 230.312 -0.554 50 30 BBEAMO C#CC[N@H+](CCNS(C)(=O)=O)CC1CC1 ZINC000095435408 642497548 /nfs/dbraw/zinc/49/75/48/642497548.db2.gz PYJXKLOVNPOUAO-UHFFFAOYSA-N 1 1 230.333 -0.119 50 30 BBEAMO C#CC[N@@H+](CCNS(C)(=O)=O)CC1CC1 ZINC000095435408 642497542 /nfs/dbraw/zinc/49/75/42/642497542.db2.gz PYJXKLOVNPOUAO-UHFFFAOYSA-N 1 1 230.333 -0.119 50 30 BBEAMO CNC(NC[C@@H]1CCCN1CCOC)=[NH+]C ZINC000097001379 173211371 /nfs/dbraw/zinc/21/13/71/173211371.db2.gz VOXMHQYMCNCPGQ-JTQLQIEISA-N 1 1 228.340 -0.108 50 30 BBEAMO CNC(NC[C@H]1CCCN1CCOC)=[NH+]C ZINC000097001382 173211189 /nfs/dbraw/zinc/21/11/89/173211189.db2.gz VOXMHQYMCNCPGQ-SNVBAGLBSA-N 1 1 228.340 -0.108 50 30 BBEAMO CCC12CN3CC(C[N@@H+](C1)CC3)/C2=N\N ZINC000100594919 384647983 /nfs/dbraw/zinc/64/79/83/384647983.db2.gz OANYIQIKPBYOLU-JLHYYAGUSA-N 1 1 208.309 -0.042 50 30 BBEAMO C/C(=N\O)C(=O)NCCC[NH2+]CCCN(C)C ZINC000100820864 191063732 /nfs/dbraw/zinc/06/37/32/191063732.db2.gz SNTFWFVDHYCKJV-GXDHUFHOSA-N 1 1 244.339 -0.116 50 30 BBEAMO CC#CCC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000156473895 187296498 /nfs/dbraw/zinc/29/64/98/187296498.db2.gz ZOZPNEOQPIBDDL-SNVBAGLBSA-N 1 1 235.287 -0.958 50 30 BBEAMO CC#CCC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000156473895 187296497 /nfs/dbraw/zinc/29/64/97/187296497.db2.gz ZOZPNEOQPIBDDL-SNVBAGLBSA-N 1 1 235.287 -0.958 50 30 BBEAMO CC#CCC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000156474030 384862002 /nfs/dbraw/zinc/86/20/02/384862002.db2.gz ZOZPNEOQPIBDDL-JTQLQIEISA-N 1 1 235.287 -0.958 50 30 BBEAMO CC#CCC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000156474030 384861997 /nfs/dbraw/zinc/86/19/97/384861997.db2.gz ZOZPNEOQPIBDDL-JTQLQIEISA-N 1 1 235.287 -0.958 50 30 BBEAMO C=CCn1cc(C[N@@H+]2CC[C@H](O)[C@@H](O)C2)cn1 ZINC000216108448 188225680 /nfs/dbraw/zinc/22/56/80/188225680.db2.gz OZGLYLOTQFNNJT-RYUDHWBXSA-N 1 1 237.303 -0.003 50 30 BBEAMO C=CCn1cc(C[N@H+]2CC[C@H](O)[C@@H](O)C2)cn1 ZINC000216108448 188225678 /nfs/dbraw/zinc/22/56/78/188225678.db2.gz OZGLYLOTQFNNJT-RYUDHWBXSA-N 1 1 237.303 -0.003 50 30 BBEAMO CNC(NCCCCN1CCOCC1)=[NH+]C ZINC000225528644 173210677 /nfs/dbraw/zinc/21/06/77/173210677.db2.gz ODCIZUOUTPSGLQ-UHFFFAOYSA-N 1 1 228.340 -0.106 50 30 BBEAMO Cn1c(C=NNC2=[NH+]CCN2)ncc1[N+](=O)[O-] ZINC000239563092 527019849 /nfs/dbraw/zinc/01/98/49/527019849.db2.gz VRVMAFPIFIEESA-UHFFFAOYSA-N 1 1 237.223 -0.789 50 30 BBEAMO C[NH2+]CCCNC(=O)C(=NO)c1ccccn1 ZINC000252462142 345522863 /nfs/dbraw/zinc/52/28/63/345522863.db2.gz QDZBEBTYILIQHR-UHFFFAOYSA-N 1 1 236.275 -0.014 50 30 BBEAMO Cc1cccc2n(C)c(C=NNC(=N)N)c[n+]21 ZINC000252621175 524973027 /nfs/dbraw/zinc/97/30/27/524973027.db2.gz MULVAFSVDBMSDJ-UHFFFAOYSA-N 1 1 231.283 -0.111 50 30 BBEAMO CCC12CN3CC(C[N@@H+](C1)CC3)C2=NN ZINC000252622688 364231302 /nfs/dbraw/zinc/23/13/02/364231302.db2.gz OANYIQIKPBYOLU-UHFFFAOYSA-N 1 1 208.309 -0.042 50 30 BBEAMO Cn1cnc(CNC(=O)N2CC[NH+](C)CC2)n1 ZINC000329072122 355892678 /nfs/dbraw/zinc/89/26/78/355892678.db2.gz OAPGPBKMECHQIX-UHFFFAOYSA-N 1 1 238.295 -0.524 50 30 BBEAMO CCN(CC)CCNC1=[NH+]CC(O)CN1 ZINC000521396847 386008274 /nfs/dbraw/zinc/00/82/74/386008274.db2.gz LDWVXSKMSHPECD-UHFFFAOYSA-N 1 1 214.313 -0.762 50 30 BBEAMO CCC#CC[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000670464472 487517868 /nfs/dbraw/zinc/51/78/68/487517868.db2.gz DRFVMTPOTLNKOD-AOOOYVTPSA-N 1 1 220.272 -0.054 50 30 BBEAMO