smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1C[NH+]=C(N2CCN(C3=[NH+]CCN3)CC2)N1 ZINC000001668176 383916935 /nfs/dbraw/zinc/91/69/35/383916935.db2.gz RLEGKILOTMRINF-UHFFFAOYSA-N 2 0 222.296 -1.478 40 0 BAABRP C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O ZINC000002560955 383976299 /nfs/dbraw/zinc/97/62/99/383976299.db2.gz PQEJBCGUUQUEQQ-WDSKDSINSA-N 2 0 244.299 -2.433 40 0 BAABRP NC(=[NH2+])NCCC[NH2+]CCCNC(N)=[NH2+] ZINC000004684261 181189490 /nfs/dbraw/zinc/18/94/90/181189490.db2.gz NHJDFIHGXUSOKQ-UHFFFAOYSA-N 3 0 215.305 -1.678 40 0 BAABRP NC(N)=[NH+]N(CCN(N=O)[NH+]=C(N)N)N=O ZINC000004771323 181191121 /nfs/dbraw/zinc/19/11/21/181191121.db2.gz MEXREWIWIDNKLX-UHFFFAOYSA-N 2 0 232.208 -2.251 40 0 BAABRP NC(=[NH2+])NC(=[NH2+])NCCNC(=[NH2+])NC(N)=[NH2+] ZINC000005003484 181188156 /nfs/dbraw/zinc/18/81/56/181188156.db2.gz UKKLLWZIENSJBD-UHFFFAOYSA-N 4 0 228.264 -2.999 40 0 BAABRP NC(=[NH2+])NCCCC[NH2+]CCCNC(N)=[NH2+] ZINC000005015111 181190460 /nfs/dbraw/zinc/19/04/60/181190460.db2.gz KESWKVCUKVUPPR-UHFFFAOYSA-N 3 0 229.332 -1.288 40 0 BAABRP N=C(NC1=[NH+]CCN1)C(=N)NC1=[NH+]CCN1 ZINC000005187913 181197702 /nfs/dbraw/zinc/19/77/02/181197702.db2.gz RVMWODLFBDMQKP-UHFFFAOYSA-N 2 0 222.256 -1.961 40 0 BAABRP C[C@@H]([NH3+])C(=O)NCCNC(=O)[C@H](C)[NH3+] ZINC000008655598 346679055 /nfs/dbraw/zinc/67/90/55/346679055.db2.gz QBXMDFSILOGUPI-OLQVQODUSA-N 2 0 202.258 -2.087 40 0 BAABRP NC(=[NH2+])SC[C@H](O)[C@H](O)CSC(N)=[NH2+] ZINC000016927881 181192831 /nfs/dbraw/zinc/19/28/31/181192831.db2.gz WGJSFPKCXVMOTG-ZXZARUISSA-N 2 0 238.338 -1.038 40 0 BAABRP CN(CC[NH+](C)C)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000020464911 388771256 /nfs/dbraw/zinc/77/12/56/388771256.db2.gz AHKLYBYMCUQESJ-VPOLOUISSA-N 2 0 247.339 -2.072 40 0 biogenic,in-vitro BAABRP [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1 ZINC000020464999 388771086 /nfs/dbraw/zinc/77/10/86/388771086.db2.gz VSFDTHHHMPAPAK-XFWSIPNHSA-N 2 0 216.281 -1.470 40 0 biogenic,in-vitro BAABRP C[NH+](C)CCNC(=O)CN1CCC[NH2+]CC1 ZINC000061268711 323090612 /nfs/dbraw/zinc/09/06/12/323090612.db2.gz YFSVEXDZQWZDBN-UHFFFAOYSA-N 2 0 228.340 -1.041 40 0 BAABRP O=CN1CC[NH+](CC2(O)CC[NH2+]CC2)CC1 ZINC000071533271 384959937 /nfs/dbraw/zinc/95/99/37/384959937.db2.gz JSLRBJUWXDAYBB-UHFFFAOYSA-N 2 0 227.308 -1.125 40 0 BAABRP [NH3+][C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+] ZINC000094986251 388559849 /nfs/dbraw/zinc/55/98/49/388559849.db2.gz WUMASPLSIOTVFH-DDYGQXQVSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@H]1[NH3+] ZINC000094986252 388559380 /nfs/dbraw/zinc/55/93/80/388559380.db2.gz WUMASPLSIOTVFH-MUBRXSNZSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@@H]1[NH3+] ZINC000094986253 388559885 /nfs/dbraw/zinc/55/98/85/388559885.db2.gz WUMASPLSIOTVFH-UIPKGFOGSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@@H]1CO[C@@H]1OC(=O)C(=O)O[C@H]1OC[C@H]1[NH3+] ZINC000094986254 388559341 /nfs/dbraw/zinc/55/93/41/388559341.db2.gz WUMASPLSIOTVFH-DDHWAKIPSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@H]1CO[C@@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+] ZINC000109833657 387058828 /nfs/dbraw/zinc/05/88/28/387058828.db2.gz WUMASPLSIOTVFH-GXZSMAFLSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+] ZINC000109833661 398344332 /nfs/dbraw/zinc/34/43/32/398344332.db2.gz WUMASPLSIOTVFH-KJQSODDZSA-N 2 0 232.192 -2.560 40 0 BAABRP [NH3+][C@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1[NH3+] ZINC000109833664 398344281 /nfs/dbraw/zinc/34/42/81/398344281.db2.gz WUMASPLSIOTVFH-JSKVFSMCSA-N 2 0 232.192 -2.560 40 0 BAABRP CNC(=O)[C@@H]1CN(C(=O)C[NH2+]C)CC[N@H+](C)C1 ZINC000205691384 368358420 /nfs/dbraw/zinc/35/84/20/368358420.db2.gz VLUUMXWYCQXUPN-VIFPVBQESA-N 2 0 242.323 -1.658 40 0 BAABRP CNC(=O)[C@H]1CN(C(=O)C[NH2+]C)CC[N@H+](C)C1 ZINC000205691408 368358842 /nfs/dbraw/zinc/35/88/42/368358842.db2.gz VLUUMXWYCQXUPN-SECBINFHSA-N 2 0 242.323 -1.658 40 0 BAABRP OCC[NH2+]C[C@H]1CC[C@@H](C[NH2+]CCO)O1 ZINC000242498719 388837004 /nfs/dbraw/zinc/83/70/04/388837004.db2.gz HPUCNMHFOGSLJS-AOOOYVTPSA-N 2 0 218.297 -1.302 40 0 BAABRP OCC[NH2+]C[C@H]1CC[C@H](C[NH2+]CCO)O1 ZINC000242498720 388837878 /nfs/dbraw/zinc/83/78/78/388837878.db2.gz HPUCNMHFOGSLJS-NXEZZACHSA-N 2 0 218.297 -1.302 40 0 BAABRP OCC[NH2+]C[C@@H]1CC[C@@H](C[NH2+]CCO)O1 ZINC000242498721 388837368 /nfs/dbraw/zinc/83/73/68/388837368.db2.gz HPUCNMHFOGSLJS-UWVGGRQHSA-N 2 0 218.297 -1.302 40 0 BAABRP C[NH2+][C@@H]1C[C@@H](O)[C@](O)(C[NH+]2CCCC2)[C@@H](O)C1 ZINC000257284972 173469237 /nfs/dbraw/zinc/46/92/37/173469237.db2.gz PFCMHOADFASXRN-NEBACSHRSA-N 2 0 244.335 -1.083 40 0 BAABRP O=C1NC(=O)[C@@H]2C[N@@H+](C3CC[NH2+]CC3)C[C@H]12 ZINC000387477523 343810441 /nfs/dbraw/zinc/81/04/41/343810441.db2.gz USEWMRUOZZWUNJ-DTORHVGOSA-N 2 0 223.276 -1.057 40 0 BAABRP O=C1NC(=O)[C@H]2C[NH+](C3CC[NH2+]CC3)C[C@H]12 ZINC000387477526 343810560 /nfs/dbraw/zinc/81/05/60/343810560.db2.gz USEWMRUOZZWUNJ-IUCAKERBSA-N 2 0 223.276 -1.057 40 0 BAABRP O=C1NC(=O)[C@@H]2C[NH+](C3CC[NH2+]CC3)C[C@@H]12 ZINC000387477533 357966353 /nfs/dbraw/zinc/96/63/53/357966353.db2.gz USEWMRUOZZWUNJ-RKDXNWHRSA-N 2 0 223.276 -1.057 40 0 BAABRP CN1C(=O)[C@H]2C[N@H+](CCC[NH3+])C[C@H]2C1=O ZINC000409424818 343817768 /nfs/dbraw/zinc/81/77/68/343817768.db2.gz DHOBWSYPVLOVIP-OCAPTIKFSA-N 2 0 211.265 -1.118 40 0 BAABRP CN1C(=O)[C@H]2C[NH+](CCC[NH3+])C[C@@H]2C1=O ZINC000409424869 350475841 /nfs/dbraw/zinc/47/58/41/350475841.db2.gz DHOBWSYPVLOVIP-YUMQZZPRSA-N 2 0 211.265 -1.118 40 0 BAABRP