smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NN=C(N)SCCCCSC(N)=[NH+]N ZINC000001664839 181185583 /nfs/dbraw/zinc/18/55/83/181185583.db2.gz MUIVABLVMPFUSQ-UHFFFAOYSA-N 1 1 236.370 -0.390 40 30 BBEBMO NN=C(N)SCCCSC(N)=[NH+]N ZINC000001668306 181185752 /nfs/dbraw/zinc/18/57/52/181185752.db2.gz IDAOEKSUGRXVHA-UHFFFAOYSA-N 1 1 222.343 -0.780 40 30 BBEBMO N=C(NC(N)=[NH2+])Nc1ccc(C(N)=O)cc1 ZINC000001680766 181188547 /nfs/dbraw/zinc/18/85/47/181188547.db2.gz PBWITFQPBTYEPS-UHFFFAOYSA-N 1 1 220.236 -0.785 40 30 BBEBMO COCCNC(=N)C(=[NH2+])NCCOC ZINC000001716302 174084359 /nfs/dbraw/zinc/08/43/59/174084359.db2.gz KWWXAMLFJISPQI-UHFFFAOYSA-N 1 1 202.258 -0.797 40 30 BBEBMO CN(C)C(=N[NH+]=C(N(C)C)N(C)C)N(C)C ZINC000004984146 172353727 /nfs/dbraw/zinc/35/37/27/172353727.db2.gz OVWJRIQVERJAMP-UHFFFAOYSA-N 1 1 228.344 -0.140 40 30 BBEBMO C=CCNC1=[NH+]C(CO)(CO)CS1 ZINC000005377191 346614709 /nfs/dbraw/zinc/61/47/09/346614709.db2.gz GCRUTVCXEPJYDY-UHFFFAOYSA-N 1 1 202.279 -0.412 40 30 BBEBMO O=C1Nc2ccccc2C1=NNC1=[NH+]CCN1 ZINC000005618667 384125050 /nfs/dbraw/zinc/12/50/50/384125050.db2.gz MTQIADAYUQSNNI-UHFFFAOYSA-N 1 1 229.243 -0.108 40 30 BBEBMO Cc1cccc2n(C)c(C=NNC(=N)N)c[n+]21 ZINC000006090425 179228672 /nfs/dbraw/zinc/22/86/72/179228672.db2.gz MULVAFSVDBMSDJ-MKMNVTDBSA-N 1 1 231.283 -0.320 40 30 BBEBMO N=C(N)NN=Cc1ccccc1C=NNC(N)=[NH2+] ZINC000017324675 181188186 /nfs/dbraw/zinc/18/81/86/181188186.db2.gz XQGFLANISMSNDR-OPCYYNASSA-N 1 1 246.278 -0.679 40 30 BBEBMO C=CCNC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000022585802 166389462 /nfs/dbraw/zinc/38/94/62/166389462.db2.gz OOCYOKWXMXMURP-JTQLQIEISA-N 1 1 211.309 -0.076 40 30 BBEBMO C=CCNC(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000022585806 166382096 /nfs/dbraw/zinc/38/20/96/166382096.db2.gz OOCYOKWXMXMURP-SNVBAGLBSA-N 1 1 211.309 -0.076 40 30 BBEBMO C=CCOC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000022805089 385100839 /nfs/dbraw/zinc/10/08/39/385100839.db2.gz LLYVYSMJLKLURN-NSHDSACASA-N 1 1 214.309 -0.203 40 30 BBEBMO C=CCOC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022805095 385101009 /nfs/dbraw/zinc/10/10/09/385101009.db2.gz LLYVYSMJLKLURN-LLVKDONJSA-N 1 1 214.309 -0.203 40 30 BBEBMO O=CCN1CCC([NH+]2CCOCC2)CC1 ZINC000026893903 386102571 /nfs/dbraw/zinc/10/25/71/386102571.db2.gz TUAIZBHRROQVTH-UHFFFAOYSA-N 1 1 212.293 -0.018 40 30 BBEBMO CC(C)[C@@H](C=O)[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000036644025 343321844 /nfs/dbraw/zinc/32/18/44/343321844.db2.gz QUTPVCLBRPUCPN-RKDXNWHRSA-N 1 1 219.306 -0.013 40 30 BBEBMO CC(C)[C@H](C=O)[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000036644026 383902889 /nfs/dbraw/zinc/90/28/89/383902889.db2.gz QUTPVCLBRPUCPN-BDAKNGLRSA-N 1 1 219.306 -0.013 40 30 BBEBMO CC(C)[C@@H](C=O)[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000036644027 343321682 /nfs/dbraw/zinc/32/16/82/343321682.db2.gz QUTPVCLBRPUCPN-DTWKUNHWSA-N 1 1 219.306 -0.013 40 30 BBEBMO CC(C)[C@H](C=O)[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000036644028 343321811 /nfs/dbraw/zinc/32/18/11/343321811.db2.gz QUTPVCLBRPUCPN-IUCAKERBSA-N 1 1 219.306 -0.013 40 30 BBEBMO C=CC[N@H+]1CCc2[nH]c(=O)n(C)c(=O)c2C1 ZINC000039110365 166359114 /nfs/dbraw/zinc/35/91/14/166359114.db2.gz OKDNBSVJSIFXHK-UHFFFAOYSA-N 1 1 221.260 -0.382 40 30 BBEBMO C[NH+]1CCN(c2nc(N)cc(N)c2C#N)CC1 ZINC000044018790 349728169 /nfs/dbraw/zinc/72/81/69/349728169.db2.gz MHIACRCCIOISCE-UHFFFAOYSA-N 1 1 232.291 -0.131 40 30 BBEBMO C=CCOC(=O)N1CC[NH2+][C@H](CO)C1 ZINC000091365493 386297262 /nfs/dbraw/zinc/29/72/62/386297262.db2.gz HHSYREYRVGJSRZ-QMMMGPOBSA-N 1 1 200.238 -0.425 40 30 BBEBMO C=CCOC(=O)N1CC[NH2+][C@@H](CO)C1 ZINC000091365494 386297027 /nfs/dbraw/zinc/29/70/27/386297027.db2.gz HHSYREYRVGJSRZ-MRVPVSSYSA-N 1 1 200.238 -0.425 40 30 BBEBMO C#CCOC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000096305980 386594094 /nfs/dbraw/zinc/59/40/94/386594094.db2.gz QUQKRFMNXZRJHF-NSHDSACASA-N 1 1 212.293 -0.756 40 30 BBEBMO C#CCOC[C@H](O)CN1CC[NH+](C)CC1 ZINC000096305981 188224255 /nfs/dbraw/zinc/22/42/55/188224255.db2.gz QUQKRFMNXZRJHF-LLVKDONJSA-N 1 1 212.293 -0.756 40 30 BBEBMO CC(C)[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O ZINC000100088419 188231978 /nfs/dbraw/zinc/23/19/78/188231978.db2.gz AYIKJDBRFSXIEL-QMMMGPOBSA-N 1 1 214.221 -0.423 40 30 BBEBMO O=C(ON1C(=O)CCC1=O)[C@@H]1CCC[NH2+]1 ZINC000100362634 384636456 /nfs/dbraw/zinc/63/64/56/384636456.db2.gz HYBIQQATHOSXOG-LURJTMIESA-N 1 1 212.205 -0.654 40 30 BBEBMO O=C(ON1C(=O)CCC1=O)[C@H]1CCC[NH2+]1 ZINC000100362682 384636015 /nfs/dbraw/zinc/63/60/15/384636015.db2.gz HYBIQQATHOSXOG-ZCFIWIBFSA-N 1 1 212.205 -0.654 40 30 BBEBMO CC[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O ZINC000100498600 487946042 /nfs/dbraw/zinc/94/60/42/487946042.db2.gz UBXJTAWGXMJDCG-YFKPBYRVSA-N 1 1 200.194 -0.669 40 30 BBEBMO CC[C@@H]([NH3+])C(=O)ON1C(=O)CCC1=O ZINC000100498604 487945930 /nfs/dbraw/zinc/94/59/30/487945930.db2.gz UBXJTAWGXMJDCG-RXMQYKEDSA-N 1 1 200.194 -0.669 40 30 BBEBMO N=C(N)NN=Cc1ccccc1C=NNC(N)=[NH2+] ZINC000104390144 181188396 /nfs/dbraw/zinc/18/83/96/181188396.db2.gz XQGFLANISMSNDR-KNBRTIFXSA-N 1 1 246.278 -0.679 40 30 BBEBMO CC(C)C[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O ZINC000221689635 368416792 /nfs/dbraw/zinc/41/67/92/368416792.db2.gz HLWGRZVAMBTMNG-ZETCQYMHSA-N 1 1 228.248 -0.033 40 30 BBEBMO C[C@@H](O)C1CC[NH+](C/C(N)=N/O)CC1 ZINC000235240642 343794800 /nfs/dbraw/zinc/79/48/00/343794800.db2.gz WIBPNRLVQLZUTD-SSDOTTSWSA-N 1 1 201.270 -0.174 40 30 BBEBMO C[C@H](O)C1CC[NH+](C/C(N)=N/O)CC1 ZINC000235525445 343993829 /nfs/dbraw/zinc/99/38/29/343993829.db2.gz WIBPNRLVQLZUTD-ZETCQYMHSA-N 1 1 201.270 -0.174 40 30 BBEBMO O=C([C@@H]1CCC[N@H+]1C[C@H]1CO1)N1CCOCC1 ZINC000242581690 388399490 /nfs/dbraw/zinc/39/94/90/388399490.db2.gz OBOQIELAMFFKRS-QWRGUYRKSA-N 1 1 240.303 -0.292 40 30 BBEBMO O=C([C@H]1CCC[N@H+]1C[C@H]1CO1)N1CCOCC1 ZINC000242581695 384619269 /nfs/dbraw/zinc/61/92/69/384619269.db2.gz OBOQIELAMFFKRS-WDEREUQCSA-N 1 1 240.303 -0.292 40 30 BBEBMO Cn1c(C=NNC2=[NH+]CCN2)ncc1[N+](=O)[O-] ZINC000253387980 527020075 /nfs/dbraw/zinc/02/00/75/527020075.db2.gz VRVMAFPIFIEESA-UUILKARUSA-N 1 1 237.223 -0.789 40 30 BBEBMO C=CC[N@@H+]1CCN(C(C)=O)C[C@@H](C(N)=O)C1 ZINC000257210919 166354414 /nfs/dbraw/zinc/35/44/14/166354414.db2.gz BWRJAZNIHVDPPW-JTQLQIEISA-N 1 1 225.292 -0.562 40 30 BBEBMO C=CC[N@@H+]1CCN(C(C)=O)C[C@H](C(N)=O)C1 ZINC000257210920 166355659 /nfs/dbraw/zinc/35/56/59/166355659.db2.gz BWRJAZNIHVDPPW-SNVBAGLBSA-N 1 1 225.292 -0.562 40 30 BBEBMO C=CC[N@H+]1C[C@@H]2OCC(=O)N(CCOC)[C@H]2C1 ZINC000257276767 166361801 /nfs/dbraw/zinc/36/18/01/166361801.db2.gz NVAJMWAYIFYZLD-QWRGUYRKSA-N 1 1 240.303 -0.270 40 30 BBEBMO C=CC[N@@H+]1C[C@@H]2OCC(=O)N(CCOC)[C@H]2C1 ZINC000257276767 166361794 /nfs/dbraw/zinc/36/17/94/166361794.db2.gz NVAJMWAYIFYZLD-QWRGUYRKSA-N 1 1 240.303 -0.270 40 30 BBEBMO CSCC[C@H]([NH3+])C(=O)ON1C(=O)CCC1=O ZINC000309219668 384624732 /nfs/dbraw/zinc/62/47/32/384624732.db2.gz NNTCLGUUJGNKBK-LURJTMIESA-N 1 1 246.288 -0.326 40 30 BBEBMO COCC[N@@H+](CC(N)=NO)C1CCOCC1 ZINC000317215742 356416398 /nfs/dbraw/zinc/41/63/98/356416398.db2.gz XLIVVZMYHPXOPX-UHFFFAOYSA-N 1 1 231.296 -0.140 40 30 BBEBMO CN1CCC(C#N)(N2CC(C[NH3+])C2)CC1 ZINC000409440877 343856193 /nfs/dbraw/zinc/85/61/93/343856193.db2.gz MMPPRARAQLBZLS-UHFFFAOYSA-N 1 1 208.309 -0.135 40 30 BBEBMO C[NH2+]C1CN(C2(C#N)CCN(C)CC2)C1 ZINC000409441826 343861317 /nfs/dbraw/zinc/86/13/17/343861317.db2.gz RKKCWTMREGUBBY-UHFFFAOYSA-N 1 1 208.309 -0.122 40 30 BBEBMO