smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])N[C@@H]1CCC[NH2+]C1 199495608 582690538 /nfs/dbraw/zinc/69/05/38/582690538.db2.gz BKFIDJBLHARZFB-RXMQYKEDSA-N 2 0 142.206 -0.988 40 30 ABEBRP CCNC(=[NH2+])NC(=[NH2+])NCC 166016945 325625758 /nfs/dbraw/zinc/62/57/58/325625758.db2.gz CMEIYVWWZREFEM-UHFFFAOYSA-N 2 0 157.221 -0.755 40 30 ABEBRP C[N@@H+]1CCCN(/C(N)=[NH+]/O)CC1 52833376 343309324 /nfs/dbraw/zinc/30/93/24/343309324.db2.gz MRGNOBZERZDNMN-UHFFFAOYSA-N 2 0 172.232 -0.672 40 30 ABEBRP CC(C[n+]1ccccc1)=NNC(N)=[NH2+] 5831020 166056399 /nfs/dbraw/zinc/05/63/99/166056399.db2.gz DBSHMGCYIXRCCQ-WQLSENKSSA-N 2 0 192.246 -0.377 40 30 in-vitro ABEBRP CC(C[n+]1ccccc1)N=NC(N)=[NH2+] 12671316 166056888 /nfs/dbraw/zinc/05/68/88/166056888.db2.gz DBSHMGCYIXRCCQ-XYOKQWHBSA-N 2 0 192.246 -0.167 40 30 in-vitro ABEBRP C1C[S+]2CC[NH+]1CC2 4962228 166109245 /nfs/dbraw/zinc/10/92/45/166109245.db2.gz LUMOOLMMNBLYTB-UHFFFAOYSA-N 2 0 130.236 -0.066 40 30 ABEBRP C=CCNC(=[NH2+])NC(N)=[NH2+] 6761161 166179533 /nfs/dbraw/zinc/17/95/33/166179533.db2.gz UBJPWXQSHUPNPG-UHFFFAOYSA-N 2 0 141.178 -0.820 40 30 ABEBRP CC(C)(C)NC(=[NH2+])NC(N)=[NH2+] 2037609 166343070 /nfs/dbraw/zinc/34/30/70/166343070.db2.gz ABXRXKAWSZNOSP-UHFFFAOYSA-N 2 0 157.221 -0.417 40 30 ABEBRP CN(C)/C=[NH+]/N1CC[NH+](C)CC1 31720245 167819839 /nfs/dbraw/zinc/81/98/39/167819839.db2.gz KBIHWECMUUZCFG-CMDGGOBGSA-N 2 0 170.260 -0.261 40 30 ABEBRP CO/N=C1\C[NH2+]C[C@@H]1C[NH3+] 1420567 168074999 /nfs/dbraw/zinc/07/49/99/168074999.db2.gz YZBFISOEIGOFAF-XRNQXKHXSA-N 2 0 143.190 -0.833 40 30 in-vitro ABEBRP CO/N=C1/C[NH2+]C[C@H]1C[NH3+] 38205335 168075385 /nfs/dbraw/zinc/07/53/85/168075385.db2.gz YZBFISOEIGOFAF-ZOWGJHEZSA-N 2 0 143.190 -0.833 40 30 in-vitro ABEBRP CO/N=C1\C[NH2+]C[C@H]1C[NH3+] 1420565 168075470 /nfs/dbraw/zinc/07/54/70/168075470.db2.gz YZBFISOEIGOFAF-YIRYLMMWSA-N 2 0 143.190 -0.833 40 30 in-vitro ABEBRP CO/N=C1/C[NH2+]C[C@@H]1C[NH3+] 38205334 168075582 /nfs/dbraw/zinc/07/55/82/168075582.db2.gz YZBFISOEIGOFAF-ICPXLOEFSA-N 2 0 143.190 -0.833 40 30 in-vitro ABEBRP N[NH+]=C(N)CCCCC(N)=[NH+]N 4203867 169134147 /nfs/dbraw/zinc/13/41/47/169134147.db2.gz WNGRNVCFBQYRKR-UHFFFAOYSA-N 2 0 172.236 -0.991 40 30 ABEBRP N[NH+]=C(N)CCCCCC(N)=[NH+]N 4203866 169135196 /nfs/dbraw/zinc/13/51/96/169135196.db2.gz SSGMUQSPDITXAD-UHFFFAOYSA-N 2 0 186.263 -0.601 40 30 ABEBRP NC(=[NH2+])NC(=[NH2+])NCc1cccnc1 19912793 169137449 /nfs/dbraw/zinc/13/74/49/169137449.db2.gz CTYUWKYCBDZVOI-UHFFFAOYSA-N 2 0 192.226 -0.621 40 30 ABEBRP NC(=[NH2+])NC(=[NH2+])Nc1cccc(O)c1 3075802 169137832 /nfs/dbraw/zinc/13/78/32/169137832.db2.gz MPTSPQBMSHVJEB-UHFFFAOYSA-N 2 0 193.210 -0.179 40 30 ABEBRP NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)cc1 1714300 169138182 /nfs/dbraw/zinc/13/81/82/169138182.db2.gz FFYTTYZHIOPZGZ-UHFFFAOYSA-N 2 0 193.210 -0.179 40 30 ABEBRP CCCNC(=[NH2+])NC(N)=[NH2+] 1725927 171001902 /nfs/dbraw/zinc/00/19/02/171001902.db2.gz FAPXKQMFIRYKMF-UHFFFAOYSA-N 2 0 143.194 -0.806 40 30 ABEBRP CCNC(=[NH2+])C(=[NH2+])NCC 1716285 342961675 /nfs/dbraw/zinc/96/16/75/342961675.db2.gz WTVAOEKGONIERO-UHFFFAOYSA-N 2 0 142.206 -0.050 40 30 ABEBRP CN(C)/C=[NH+]\N1CC[NH+](C)CC1 31720243 343093694 /nfs/dbraw/zinc/09/36/94/343093694.db2.gz KBIHWECMUUZCFG-HJWRWDBZSA-N 2 0 170.260 -0.261 40 30 ABEBRP CC[NH+]1CCN(/C(N)=[NH+]/O)CC1 52833318 343309074 /nfs/dbraw/zinc/30/90/74/343309074.db2.gz KEHSSQYFZSPZOO-UHFFFAOYSA-N 2 0 172.232 -0.672 40 30 ABEBRP C=CCNC(=[NH2+])NC(=[NH2+])NCC=C 223070410 344456417 /nfs/dbraw/zinc/45/64/17/344456417.db2.gz YVTMBYZNIUTOFT-UHFFFAOYSA-N 2 0 181.243 -0.423 40 30 ABEBRP CCNC(=[NH2+])NC(=[NH2+])N(CC)CC 223069418 344456874 /nfs/dbraw/zinc/45/68/74/344456874.db2.gz IGOJMKRUIPDVQP-UHFFFAOYSA-N 2 0 185.275 -0.023 40 30 ABEBRP NC(=[NH2+])NCC[C@@H]1CCCC[NH2+]1 231551915 344654205 /nfs/dbraw/zinc/65/42/05/344654205.db2.gz QWLDTWUAJQSUBN-ZETCQYMHSA-N 2 0 170.260 -0.208 40 30 ABEBRP NC(=[NH2+])NCC[C@H]1CCCC[NH2+]1 231551931 344654281 /nfs/dbraw/zinc/65/42/81/344654281.db2.gz QWLDTWUAJQSUBN-SSDOTTSWSA-N 2 0 170.260 -0.208 40 30 ABEBRP NC(=[NH2+])NC[C@H]1CCC[NH2+]1 256055140 344940486 /nfs/dbraw/zinc/94/04/86/344940486.db2.gz ZITUATCZMJMSCS-RXMQYKEDSA-N 2 0 142.206 -0.988 40 30 ABEBRP NC(=[NH2+])NC[C@@H]1CCC[NH2+]1 256055141 344940490 /nfs/dbraw/zinc/94/04/90/344940490.db2.gz ZITUATCZMJMSCS-YFKPBYRVSA-N 2 0 142.206 -0.988 40 30 ABEBRP CC(C)CNC(=[NH2+])NC(N)=[NH2+] 1725928 351297645 /nfs/dbraw/zinc/29/76/45/351297645.db2.gz MEJDQAVLXWMLHL-UHFFFAOYSA-N 2 0 157.221 -0.560 40 30 in-vitro ABEBRP CC(C)CCNC(=[NH2+])NC(N)=[NH2+] 5962530 371620996 /nfs/dbraw/zinc/62/09/96/371620996.db2.gz QRIKZHOOEZGAQY-UHFFFAOYSA-N 2 0 171.248 -0.379 40 30 ABEBRP C#CC[NH2+]CCC[NH3+] 51356253 371635978 /nfs/dbraw/zinc/63/59/78/371635978.db2.gz ODHNWDKVMONLQJ-UHFFFAOYSA-N 2 0 112.176 -0.442 40 30 ABEBRP