smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N/C(=[NH+]/O)N1CCN(CCO)CC1 52833079 572400448 /nfs/dbraw/zinc/40/04/48/572400448.db2.gz ONCQSVVJZGBRHP-UHFFFAOYSA-N 1 0 188.231 -1.700 40 30 AAEBRO CNN=C(N)C(=S)NNC 4293433 342990129 /nfs/dbraw/zinc/99/01/29/342990129.db2.gz OOSDVNNZFBFDRG-UHFFFAOYSA-N 1 0 161.234 -1.059 40 30 AAEBRO CC(C)ON=C(N)NC(N)=[NH2+] 5456240 343003125 /nfs/dbraw/zinc/00/31/25/343003125.db2.gz KJQYQKUHQHDBON-UHFFFAOYSA-N 1 0 159.193 -1.086 40 30 AAEBRO C/[NH+]=C/c1c(N)n(C)c(=O)n(C)c1=O 2173021 166072040 /nfs/dbraw/zinc/07/20/40/166072040.db2.gz HTIUJFWEEJCXGN-ONNFQVAWSA-N 1 0 196.210 -1.285 40 30 AAEBRO C=CCNC(=O)C(=O)NCC[NH+](C)C 8091146 166184118 /nfs/dbraw/zinc/18/41/18/166184118.db2.gz NEZWNUVTYVLHLX-UHFFFAOYSA-N 1 0 199.254 -1.034 40 30 AAEBRO CN(C)[NH+]=C(N)N 8203613 167848702 /nfs/dbraw/zinc/84/87/02/167848702.db2.gz VFQRIMAQYHCKEL-UHFFFAOYSA-N 1 0 102.141 -1.264 40 30 AAEBRO CN[NH+]=C(N)N 39219755 168026319 /nfs/dbraw/zinc/02/63/19/168026319.db2.gz JUUGAGHWTZKXDQ-UHFFFAOYSA-N 1 0 88.114 -1.606 40 30 AAEBRO C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)C=O 6036994 168397079 /nfs/dbraw/zinc/39/70/79/168397079.db2.gz UEHGPSGGFKLPTD-KVTDHHQDSA-N 1 0 163.173 -2.385 40 30 in-vitro AAEBRO C[C@@H](O)[C@@H](O)[C@H]([NH3+])CC=O 1702768 168397502 /nfs/dbraw/zinc/39/75/02/168397502.db2.gz WPJRFCZKZXBUNI-HSUXUTPPSA-N 1 0 147.174 -1.356 40 30 AAEBRO C[C@@H](O)[C@H](O)[C@H]([NH3+])CC=O 4991607 168398835 /nfs/dbraw/zinc/39/88/35/168398835.db2.gz WPJRFCZKZXBUNI-PBXRRBTRSA-N 1 0 147.174 -1.356 40 30 AAEBRO C[C@H](O)[C@H](O)[C@H]([NH3+])CC=O 4991605 168584971 /nfs/dbraw/zinc/58/49/71/168584971.db2.gz WPJRFCZKZXBUNI-JKUQZMGJSA-N 1 0 147.174 -1.356 40 30 AAEBRO N#C[C@H]1CN[C@@H](N)N[C@H]1N 19327149 169113243 /nfs/dbraw/zinc/11/32/43/169113243.db2.gz QMLSMSICNBXNLJ-VPENINKCSA-N 1 0 141.178 -2.154 40 30 in-vitro AAEBRO N#C[C@H]1CN[C@@H](N)N[C@@H]1N 19327154 169113344 /nfs/dbraw/zinc/11/33/44/169113344.db2.gz QMLSMSICNBXNLJ-VAYJURFESA-N 1 0 141.178 -2.154 40 30 in-vitro AAEBRO NC(=[NH2+])NC(=[NH2+])S(=O)[O-] 5282287 169136480 /nfs/dbraw/zinc/13/64/80/169136480.db2.gz FKFDUZAWEQZIJD-UHFFFAOYSA-N 1 0 150.163 -1.584 40 30 AAEBRO NC(=[NH2+])N=NCNC(N)=O 4887073 169137347 /nfs/dbraw/zinc/13/73/47/169137347.db2.gz CWFJDLPJIAUIRY-UHFFFAOYSA-N 1 0 144.138 -1.919 40 30 AAEBRO N=C(NC(N)=[NH2+])Nc1cnccn1 31687694 169137608 /nfs/dbraw/zinc/13/76/08/169137608.db2.gz XTMOGLAHOFMQNM-UHFFFAOYSA-N 1 0 179.187 -1.094 40 30 AAEBRO N=C(NC(N)=[NH2+])Nc1nc[nH]n1 1714291 169138321 /nfs/dbraw/zinc/13/83/21/169138321.db2.gz LPTZMLCROXWAPH-UHFFFAOYSA-N 1 0 168.164 -1.766 40 30 AAEBRO NC(=[NH2+])N=NCC[C@H](O)CO 4887075 169138505 /nfs/dbraw/zinc/13/85/05/169138505.db2.gz HWSVZPWNSMFONU-ODOQUVRJSA-N 1 0 160.177 -1.801 40 30 AAEBRO NC(=O)C[n+]1cccc(OC(N)=O)c1 3130257 169154920 /nfs/dbraw/zinc/15/49/20/169154920.db2.gz WYKOHIXRBNYJBH-UHFFFAOYSA-O 1 0 196.186 -1.083 40 30 AAEBRO NC(=O)C[N+]12CCN(CC1)CC2 3164732 169155212 /nfs/dbraw/zinc/15/52/12/169155212.db2.gz WQDCEKLAQGMVAR-UHFFFAOYSA-O 1 0 170.236 -1.382 40 30 AAEBRO NC(=O)C[N+]12CN3CN(CN(C3)C1)C2 19327642 169155258 /nfs/dbraw/zinc/15/52/58/169155258.db2.gz ZYKBGKUDLLXVMX-UHFFFAOYSA-O 1 0 198.250 -2.020 40 30 AAEBRO NC(=O)C[n+]1ccccn1 3130261 169155295 /nfs/dbraw/zinc/15/52/95/169155295.db2.gz AAISSRGLRBAKRE-UHFFFAOYSA-O 1 0 138.150 -1.146 40 30 AAEBRO NC(=O)[C@H]([NH3+])CS 5830133 169162098 /nfs/dbraw/zinc/16/20/98/169162098.db2.gz YEDNBEGNKOANMB-UWTATZPHSA-N 1 0 120.177 -1.271 40 30 in-vivo AAEBRO [NH3+]CCC(=O)NO 4507478 169179534 /nfs/dbraw/zinc/17/95/34/169179534.db2.gz YDHOAQXHVQTASS-UHFFFAOYSA-N 1 0 104.109 -1.159 40 30 in-vitro AAEBRO [NH3+]CCCC[C@H]([NH3+])C(=O)NO 5113179 169181868 /nfs/dbraw/zinc/18/18/68/169181868.db2.gz NZWPVDFOIUKVSJ-YFKPBYRVSA-N 1 0 161.205 -1.052 40 30 AAEBRO [NH3+][C@@H](C=NO)[C@@H](O)[C@H](O)[C@H](O)CO 299888335 169243404 /nfs/dbraw/zinc/24/34/04/169243404.db2.gz FVDKDBIDDMOXSP-SLPGGIOYSA-N 1 0 194.187 -3.151 40 30 AAEBRO [NH3+][C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO 100003971 169269218 /nfs/dbraw/zinc/26/92/18/169269218.db2.gz FOEXHEVNPRRHDY-KVTDHHQDSA-N 1 0 179.172 -3.412 40 30 in-vitro AAEBRO CCOC(=O)Cn1c[n+](N)cn1 3666217 171009513 /nfs/dbraw/zinc/00/95/13/171009513.db2.gz NRQKKSMSMJYADJ-UHFFFAOYSA-N 1 0 171.180 -1.553 40 30 AAEBRO CCC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] 13533723 171027146 /nfs/dbraw/zinc/02/71/46/171027146.db2.gz DDNVYHHARMNUBE-LPPGRIHKSA-N 1 0 198.234 -1.296 40 30 in-vitro AAEBRO NC(=S)N/N=C/[C@H]1C[NH2+]CCN1 22584498 171042609 /nfs/dbraw/zinc/04/26/09/171042609.db2.gz GWNPCXOAPVPLTD-POVNWIDQSA-N 1 0 187.272 -1.633 40 30 AAEBRO NC(=S)N/N=C\[C@@H]1C[NH2+]CCN1 22795709 171042696 /nfs/dbraw/zinc/04/26/96/171042696.db2.gz GWNPCXOAPVPLTD-GERIBAMLSA-N 1 0 187.272 -1.633 40 30 AAEBRO NC(=S)N/N=C\[C@H]1C[NH2+]CCN1 22947917 171042799 /nfs/dbraw/zinc/04/27/99/171042799.db2.gz GWNPCXOAPVPLTD-FPJSXXDCSA-N 1 0 187.272 -1.633 40 30 AAEBRO C[n+]1ccc(C(=O)N=C(N)N)cc1 6520029 325596869 /nfs/dbraw/zinc/59/68/69/325596869.db2.gz DVJRLMHOTDTPDY-UHFFFAOYSA-O 1 0 179.203 -1.075 40 30 AAEBRO C[C@H](O)[C@@H](O)[C@H]([NH3+])CC=O 4991608 342997786 /nfs/dbraw/zinc/99/77/86/342997786.db2.gz WPJRFCZKZXBUNI-KVQBGUIXSA-N 1 0 147.174 -1.356 40 30 in-vitro AAEBRO C[N+](C)(C)CCNC(N)=N[N+](=O)[O-] 31947990 343094845 /nfs/dbraw/zinc/09/48/45/343094845.db2.gz ZMSREPLHDRDKCQ-UHFFFAOYSA-N 1 0 190.227 -1.211 40 30 AAEBRO N#CCn1c[n+](N)cn1 33439034 343104963 /nfs/dbraw/zinc/10/49/63/343104963.db2.gz YEHNLLNNRWAFON-UHFFFAOYSA-N 1 0 124.127 -1.592 40 30 AAEBRO NC(=O)C1CCN(/C(N)=[NH+]/O)CC1 52833202 343309207 /nfs/dbraw/zinc/30/92/07/343309207.db2.gz QTLRAKQXXXSMJX-UHFFFAOYSA-N 1 0 186.215 -1.112 40 30 AAEBRO CNC(NC1CS(=O)(=O)C1)=[NH+]C 306664962 345528207 /nfs/dbraw/zinc/52/82/07/345528207.db2.gz SPWBSKPOLPBVRI-UHFFFAOYSA-N 1 0 191.256 -1.422 40 30 AAEBRO NC(=[NH2+])NN=CNNC(N)=S 6157410 351349797 /nfs/dbraw/zinc/34/97/97/351349797.db2.gz RKNALYLJWNXMEL-UHFFFAOYSA-N 1 0 175.221 -2.459 40 30 AAEBRO CCON=C(N)NC(N)=[NH2+] 33777746 351432585 /nfs/dbraw/zinc/43/25/85/351432585.db2.gz WWOXCOCDAFLZFF-UHFFFAOYSA-N 1 0 145.166 -1.264 40 30 AAEBRO