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+]=C1/SCCN1CCSC(N)=[NH2+] ZINC000005372385 342762803 /nfs/dbraw/zinc/76/28/03/342762803.db2.gz QUCGOGHHKDZOQQ-JXMROGBWSA-N 2 0 218.351 0.648 40 30 BCEBRP C[C@@H](C(=NNC(N)=[NH2+])c1ccccc1)N(C)C ZINC000006485437 491085804 /nfs/dbraw/zinc/08/58/04/491085804.db2.gz YMTKGUAJBBQIJX-PPHKCDOESA-N 2 0 233.319 0.824 40 30 BCEBRP C[N+](C)(C)CCCC#CC[N+]1(C)CCOCC1 ZINC000001843150 386653081 /nfs/dbraw/zinc/65/30/81/386653081.db2.gz UFXZGORURRPSKU-UHFFFAOYSA-N 2 0 240.391 0.953 40 30 BCEBRP CCCCCCCCNC(=[NH2+])NC(N)=[NH2+] ZINC000078763736 384077924 /nfs/dbraw/zinc/07/79/24/384077924.db2.gz GGVQUXMNYQSGIN-UHFFFAOYSA-N 2 0 213.329 0.935 40 30 BCEBRP CNC(=[NH2+])SCCCSC(=[NH2+])NC ZINC000005833870 188277575 /nfs/dbraw/zinc/27/75/75/188277575.db2.gz CITSJSZLCSOPMV-UHFFFAOYSA-N 2 0 220.367 0.732 40 30 BCEBRP C[N+](C)(C)C/C=N\N=C/C[N+](C)(C)C ZINC000017148029 177486893 /nfs/dbraw/zinc/48/68/93/177486893.db2.gz WGXHNZVEFPKYJI-OXAWKVHCSA-N 2 0 200.330 0.455 40 30 BCEBRP N#Cc1ccc[n+](CC[n+]2cccc(C#N)c2)c1 ZINC000005568407 187248185 /nfs/dbraw/zinc/24/81/85/187248185.db2.gz RYSVCVZLEQKCEB-UHFFFAOYSA-N 2 0 236.278 0.705 40 30 BCEBRP CCN(CC)C(=[NH2+])NC(=[NH2+])N(CC)CC ZINC000199311716 384445509 /nfs/dbraw/zinc/44/55/09/384445509.db2.gz ATPFAFFEBBTROL-UHFFFAOYSA-N 2 0 213.329 0.919 40 30 BCEBRP NC(=[NH2+])NN=Cc1ccc(C2CC[NH2+]CC2)cc1 ZINC000031938011 181188082 /nfs/dbraw/zinc/18/80/82/181188082.db2.gz UYPHNUPGUBGJFI-MFOYZWKCSA-N 2 0 245.330 0.971 40 30 in-vitro BCEBRP NC(=[NH2+])NC(=[NH2+])Nc1ccccc1CS ZINC000001714311 181188243 /nfs/dbraw/zinc/18/82/43/181188243.db2.gz UUUBCVOTKBDTQI-UHFFFAOYSA-N 2 0 223.305 0.546 40 30 BCEBRP C/[NH+]=C1\SCCN1CCSC1=[NH+]CCN1 ZINC000005372286 384110995 /nfs/dbraw/zinc/11/09/95/384110995.db2.gz YUDALEWVZXAYSK-KTKRTIGZSA-N 2 0 244.389 0.713 40 30 BCEBRP CNC(=[NH2+])SCCSC(=[NH2+])NC ZINC000001665845 384429720 /nfs/dbraw/zinc/42/97/20/384429720.db2.gz HOBVXBMTYFORSW-UHFFFAOYSA-N 2 0 206.340 0.551 40 30 BCEBRP C[N+](C)(C)C/C=N/N=C\C[N+](C)(C)C ZINC000004683554 384075209 /nfs/dbraw/zinc/07/52/09/384075209.db2.gz WGXHNZVEFPKYJI-NTLHZVPKSA-N 2 0 200.330 0.455 40 30 BCEBRP NC(=[NH2+])NC(=[NH2+])NCCCCc1ccccc1 ZINC000006579282 181322539 /nfs/dbraw/zinc/32/25/39/181322539.db2.gz BEHIHHSUSBEWBT-UHFFFAOYSA-N 2 0 233.319 0.597 40 30 BCEBRP NC(=[NH2+])NN=Cc1ccc(C2CC[NH2+]CC2)cc1 ZINC000001698568 181188320 /nfs/dbraw/zinc/18/83/20/181188320.db2.gz UYPHNUPGUBGJFI-RQZCQDPDSA-N 2 0 245.330 0.971 40 30 in-vitro BCEBRP NC(=[NH2+])Nc1nc(CSCC[NH3+])cs1 ZINC000005670262 387516107 /nfs/dbraw/zinc/51/61/07/387516107.db2.gz JFINSZHXZPNADJ-UHFFFAOYSA-N 2 0 231.350 0.240 40 30 BCEBRP C[NH+](C)CC#CCOCOCC#CC[NH+](C)C ZINC000003159061 385128176 /nfs/dbraw/zinc/12/81/76/385128176.db2.gz MTGJOADAGNFEHM-UHFFFAOYSA-N 2 0 238.331 0.107 40 30 BCEBRP CCCCNC(=[NH2+])NC(=[NH2+])NCCCC ZINC000002016938 388449659 /nfs/dbraw/zinc/44/96/59/388449659.db2.gz OOXNYFNNOQFVBR-UHFFFAOYSA-N 2 0 213.329 0.806 40 30 BCEBRP C=CCNc1cc(N2CC[NH2+]CC2)nc(C)[nH+]1 ZINC000259084001 342839937 /nfs/dbraw/zinc/83/99/37/342839937.db2.gz YFLRREILCJWJMG-UHFFFAOYSA-N 2 0 233.319 0.793 40 30 BCEBRP N[NH+]=C(N)CCCCCCCCC(N)=[NH+]N ZINC000004203870 181185305 /nfs/dbraw/zinc/18/53/05/181185305.db2.gz XIMHZCOKXSUNNO-UHFFFAOYSA-N 2 0 228.344 0.569 40 30 BCEBRP NC(=[NH2+])NC(=[NH2+])NCCCc1ccccc1 ZINC000006579269 181322414 /nfs/dbraw/zinc/32/24/14/181322414.db2.gz ISYRYDAMWAVQPJ-UHFFFAOYSA-N 2 0 219.292 0.207 40 30 BCEBRP C[N+](C)(CCC#N)CC[N+](C)(C)CCC#N ZINC000001720075 383930522 /nfs/dbraw/zinc/93/05/22/383930522.db2.gz BHFDVYAYQHCOLA-UHFFFAOYSA-N 2 0 224.352 0.967 40 30 BCEBRP C=[NH+]CCCN1CCN(CCC[NH+]=C)CC1 ZINC000019365204 384516377 /nfs/dbraw/zinc/51/63/77/384516377.db2.gz OCDYCVPIRHVRJX-UHFFFAOYSA-N 2 0 224.352 0.785 40 30 BCEBRP C[N+](C)(C)C/C=N/N=C/C[N+](C)(C)C ZINC000006519539 177486793 /nfs/dbraw/zinc/48/67/93/177486793.db2.gz WGXHNZVEFPKYJI-MKICQXMISA-N 2 0 200.330 0.455 40 30 BCEBRP