smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N(C)CC#CC[NH+]1CCC(CO)CC1 ZINC000026015937 187207278 /nfs/dbraw/zinc/20/72/78/187207278.db2.gz CIMGEAFWBMKAOH-UHFFFAOYSA-N 1 0 238.331 0.172 1 30 BCEFRO C#CCOC(=O)C([N+]#N)=C([O-])CC(C)C ZINC000005940908 187363837 /nfs/dbraw/zinc/36/38/37/187363837.db2.gz IHZSLVDHUVJLRM-UHFFFAOYSA-N 1 0 208.217 0.449 1 30 BCEFRO C=CCN1C(=O)OC2(CC[NH+](C)CC2)C1=O ZINC000000011058 166350818 /nfs/dbraw/zinc/35/08/18/166350818.db2.gz WTZBFOXXTSPHQO-UHFFFAOYSA-N 1 0 224.260 0.616 1 30 BCEFRO CCC#Cc1noc([C@@H]2CNC=[NH+]C2)n1 ZINC000001896189 187926497 /nfs/dbraw/zinc/92/64/97/187926497.db2.gz GCJGIMFQPOGPRV-UHFFFAOYSA-N 1 0 204.233 0.546 1 30 BCEFRO CC(C)C[C@H]([NH3+])C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N ZINC000095591671 188320314 /nfs/dbraw/zinc/32/03/14/188320314.db2.gz LXCASKAHNFUJCS-RCWTZXSCSA-N 1 0 221.304 0.873 1 30 BCEFRO N#CC1(NC(=O)[C@@H]([NH3+])Cc2cccs2)CC1 ZINC000049033989 181029776 /nfs/dbraw/zinc/02/97/76/181029776.db2.gz INBFODNGCPGUNU-VIFPVBQESA-N 1 0 235.312 0.790 1 30 BCEFRO N=C(N[NH+]=CN)C(Cl)(Cl)Cl ZINC000169323822 181197860 /nfs/dbraw/zinc/19/78/60/181197860.db2.gz OQQPTAMJWZZDDK-UHFFFAOYSA-N 1 0 203.460 0.825 1 30 BCEFRO NC(=S)N/N=C/[C@@H]1[NH2+]CC[C@H]2CCCC[C@@H]21 ZINC000103114776 181317394 /nfs/dbraw/zinc/31/73/94/181317394.db2.gz HCACKCWRKGRANL-GHPMEUQYSA-N 1 0 240.376 0.974 1 30 BCEFRO CN(C)/C=C(\C(=O)c1cccc(F)c1)[C@@H]([NH3+])O ZINC000100492342 523967566 /nfs/dbraw/zinc/96/75/66/523967566.db2.gz HBMBGKKXJGKUMZ-PMDBQALLSA-N 1 0 238.262 0.731 2 30 BCEFRO C=CC[n+]1cn(C)c2[nH]cnc(=NOC)c21 ZINC000028816409 188234040 /nfs/dbraw/zinc/23/40/40/188234040.db2.gz WEEGKJXXWYUHOR-UHFFFAOYSA-N 1 0 220.256 0.415 1 30 BCEFRO CC(C)C[C@@]1([NH3+])C[C@@H]2SC[C@@H](C#N)N2C1=O ZINC000053119572 188300611 /nfs/dbraw/zinc/30/06/11/188300611.db2.gz NLYQMOUIZRAOBX-WCABBAIRSA-N 1 0 239.344 0.927 1 30 BCEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccoc1 ZINC000103248352 181058904 /nfs/dbraw/zinc/05/89/04/181058904.db2.gz YPPDYTWHIGZMKC-QWRGUYRKSA-N 1 0 233.271 0.664 1 30 BCEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C1CCC1 ZINC000040896715 181061605 /nfs/dbraw/zinc/06/16/05/181061605.db2.gz PZKPEQIDDPPZQI-WPRPVWTQSA-N 1 0 225.267 0.591 1 30 BCEFRO N#Cc1ccc2c(c1)C[C@@H]1C[NH2+]CCN1C2=O ZINC000096908046 181132352 /nfs/dbraw/zinc/13/23/52/181132352.db2.gz DUASGPJPDRYCSI-LLVKDONJSA-N 1 0 227.267 0.528 1 30 BCEFRO O[C@@]1(C#Cc2cccnc2)C[NH+]2CCC1CC2 ZINC000003808001 183215302 /nfs/dbraw/zinc/21/53/02/183215302.db2.gz VKRKHDCMNQLYKM-AWEZNQCLSA-N 1 0 228.295 0.890 1 30 BCEFRO COc1cccc(C(=O)C[N+]2=CN(C)CC2)c1 ZINC000026389021 175242078 /nfs/dbraw/zinc/24/20/78/175242078.db2.gz DGFTWNPIRDSGFZ-UHFFFAOYSA-N 1 0 233.291 0.864 1 30 BCEFRO C[C@H]1CCC(=O)N1CC#CC[N+]1(C)CC1 ZINC000027725623 177068821 /nfs/dbraw/zinc/06/88/21/177068821.db2.gz SSWFJBJSDQCNIO-NSHDSACASA-N 1 0 207.297 0.461 1 30 BCEFRO CC(C)(C#N)N(O)C=C[N+](=O)C(C)(C)C#N ZINC000100492580 518508361 /nfs/dbraw/zinc/50/83/61/518508361.db2.gz NHBJWTRJPFBPNA-UHFFFAOYSA-N 1 0 222.248 0.753 2 30 BCEFRO CN1CC[NH+]=C1[C@@H]1O[C@@H]1c1cccnc1 ZINC000027527202 187255773 /nfs/dbraw/zinc/25/57/73/187255773.db2.gz QIJDYMWMHRHUEW-NXEZZACHSA-N 1 0 203.245 0.865 1 30 BCEFRO CC(C)[C@H](N)C(=O)ONC(=N)c1ccccc1 ZINC000066078006 187274224 /nfs/dbraw/zinc/27/42/24/187274224.db2.gz ZDTWUPKDGKQUBL-JTQLQIEISA-N 1 0 235.287 0.833 1 30 BCEFRO C[n+]1[nH]cc2c1C(=O)C(Cl)=C(Cl)C2=O ZINC000100989954 187290994 /nfs/dbraw/zinc/29/09/94/187290994.db2.gz LMQVVLHLFUAVEP-GSVOUGTGSA-N 1 0 232.046 0.526 1 30 BCEFRO N#CC(=[NH2+])c1ncn(-c2ccc(N)cc2)c1N ZINC000005580997 181026564 /nfs/dbraw/zinc/02/65/64/181026564.db2.gz YILGMKZJRUVDBH-UHFFFAOYSA-N 1 0 226.243 0.928 1 30 BCEFRO N#Cc1coc(C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)c1 ZINC000095572168 181165665 /nfs/dbraw/zinc/16/56/65/181165665.db2.gz FEXICIZLMMJVEY-AOOOYVTPSA-N 1 0 231.255 0.443 1 30 BCEFRO N#Cc1cnn2c1nc([C@@H]1CCC[NH2+]C1)cc2N ZINC000066260096 181165764 /nfs/dbraw/zinc/16/57/64/181165764.db2.gz UNHFGWSVFBRTHN-MRVPVSSYSA-N 1 0 242.286 0.650 1 30 BCEFRO [NH2+]=C(NCCS)NC1CCC(O)CC1 ZINC000095590572 181198771 /nfs/dbraw/zinc/19/87/71/181198771.db2.gz MLBOEMIOHSLZQF-UHFFFAOYSA-N 1 0 217.338 0.334 1 30 BCEFRO N#Cc1ccc2nc(N3CC[NH2+]CC3)cnc2c1 ZINC000025967759 132333328 /nfs/dbraw/zinc/33/33/28/132333328.db2.gz CJYRCGCHBUJFCY-UHFFFAOYSA-N 1 0 239.282 0.911 1 30 BCEFRO CC[C@H](C)[C@@]1([NH3+])C[C@@H]2SC[C@@H](C#N)N2C1=O ZINC000053244117 171382852 /nfs/dbraw/zinc/38/28/52/171382852.db2.gz SVTPKDSKXXOAAJ-DKIAZLNASA-N 1 0 239.344 0.927 1 30 BCEFRO C[C@H]1CC(=O)N1CC#CC[NH+]1CCCC1 ZINC000027655033 177062756 /nfs/dbraw/zinc/06/27/56/177062756.db2.gz WCBYJIYQSNPEQD-NSHDSACASA-N 1 0 206.289 0.706 1 30 BCEFRO C[N+]1(C)CCO[C@@](O)(c2ccc(C#N)cc2)C1 ZINC000013605056 177488015 /nfs/dbraw/zinc/48/80/15/177488015.db2.gz RGVDZQMQMFJHRD-CYBMUJFWSA-N 1 0 233.291 0.810 1 30 BCEFRO C=C(C[N+]1(C)CCOCC1)C(=O)OC ZINC000653783781 717187958 /nfs/dbraw/zinc/18/79/58/717187958.db2.gz REYBYWGCYBQLIL-UHFFFAOYSA-N 1 0 200.258 0.192 1 30 BCEFRO CC(=CCc1cnc([N+](=O)[O-])n1C)[N+](C)=O ZINC000095741244 187287983 /nfs/dbraw/zinc/28/79/83/187287983.db2.gz VGWCHPMDTJPNML-MDFVMQOBSA-N 1 0 224.220 0.943 1 30 BCEFRO C#CCn1ncc(C2=C[C@@H](C)C[NH2+]C2)n1 ZINC000013739796 188052032 /nfs/dbraw/zinc/05/20/32/188052032.db2.gz WPVAABYUAZMYQX-SECBINFHSA-N 1 0 202.261 0.534 1 30 BCEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccn1 ZINC000103248357 181058423 /nfs/dbraw/zinc/05/84/23/181058423.db2.gz CIMKPGAWTHODDN-RYUDHWBXSA-N 1 0 244.298 0.466 1 30 BCEFRO N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C1CCC1 ZINC000026577922 181070976 /nfs/dbraw/zinc/07/09/76/181070976.db2.gz XPGYYNDOLOUHDM-ZNSHCXBVSA-N 1 0 219.288 0.627 1 30 BCEFRO CNC(=O)C1(C#N)SCC([NH+](C)C)CS1 ZINC000103191946 173221139 /nfs/dbraw/zinc/22/11/39/173221139.db2.gz BHDBSZCWICNRNF-UHFFFAOYSA-N 1 0 245.373 0.362 1 30 BCEFRO CNC(=O)N(C)[C@H](C)C#CC[NH+]1CCCC1 ZINC000013726889 173284369 /nfs/dbraw/zinc/28/43/69/173284369.db2.gz SECRJGGEIYJCOI-LLVKDONJSA-N 1 0 223.320 0.745 1 30 BCEFRO C[NH2+][C@H]1CCCC2=c3cc(C#N)ccc3=N[C@H]21 ZINC000306122570 173459841 /nfs/dbraw/zinc/45/98/41/173459841.db2.gz WMJGWXBFPZUHEG-UONOGXRCSA-N 1 0 225.295 0.483 2 30 BCEFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(C#N)cc1 ZINC000017039538 534961499 /nfs/dbraw/zinc/96/14/99/534961499.db2.gz PFKPHQZLTPKOTF-UHFFFAOYSA-N 1 0 242.286 0.744 1 30 BCEFRO CC[NH+](CC)CC#CCN(C(C)=O)C(C)=O ZINC000027651987 187207755 /nfs/dbraw/zinc/20/77/55/187207755.db2.gz VQAULZGCVGSZBE-UHFFFAOYSA-N 1 0 224.304 0.727 1 30 BCEFRO CC(=O)N(C)CC#CC[N@@H+]1CCC[C@H](CO)C1 ZINC000013831363 187251080 /nfs/dbraw/zinc/25/10/80/187251080.db2.gz WQVIACWXWNYNIC-ZDUSSCGKSA-N 1 0 238.331 0.172 3 30 BCEFRO CC(=O)N(C)CC#CCN1CCC[C@H]1CF ZINC000013820894 188051493 /nfs/dbraw/zinc/05/14/93/188051493.db2.gz ZTQOQOORKLHVHC-LBPRGKRZSA-N 1 0 226.295 0.902 1 30 BCEFRO N#Cc1coc(C(=O)N2C[C@H]3C[NH2+]C[C@H](C3)C2)c1 ZINC000095573292 181165761 /nfs/dbraw/zinc/16/57/61/181165761.db2.gz MVICTLGKGURDRL-PHIMTYICSA-N 1 0 245.282 0.833 1 30 BCEFRO NC(=[NH2+])NN=Cc1cc2ccccc2[nH]1 ZINC000095598678 181322687 /nfs/dbraw/zinc/32/26/87/181322687.db2.gz SLFPJYVFAIGEKQ-AWNIVKPZSA-N 1 0 201.233 0.775 1 30 BCEFRO O[C@]1(C#Cc2cccnc2)C[NH+]2CCC1CC2 ZINC000013905427 183250310 /nfs/dbraw/zinc/25/03/10/183250310.db2.gz VKRKHDCMNQLYKM-CQSZACIVSA-N 1 0 228.295 0.890 1 30 BCEFRO CC(=O)N(CC#CC[NH+]1CCCC1)C(C)=O ZINC000027646771 187207719 /nfs/dbraw/zinc/20/77/19/187207719.db2.gz YSPKJODQLIOHOF-UHFFFAOYSA-N 1 0 222.288 0.481 1 30 BCEFRO CC(=O)N1C(=O)CC[C@@H]1C#CC[N+](C)(C)C ZINC000027995834 187208452 /nfs/dbraw/zinc/20/84/52/187208452.db2.gz CAYJGPBMGGXARH-NSHDSACASA-N 1 0 223.296 0.234 1 30 BCEFRO C=CCn1nnc(C2=CCC[N@@H+](C)C2)n1 ZINC000013739822 187364005 /nfs/dbraw/zinc/36/40/05/187364005.db2.gz VBQFOIUZXHYBMC-UHFFFAOYSA-N 1 0 205.265 0.578 1 30 BCEFRO CC(=O)N1CCC[C@H]1C#CC[N+](C)(C)C ZINC000026954035 188233573 /nfs/dbraw/zinc/23/35/73/188233573.db2.gz YMBOTRCLXUOKER-LBPRGKRZSA-N 1 0 209.313 0.707 1 30 BCEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C1CCCC1 ZINC000040402503 181061683 /nfs/dbraw/zinc/06/16/83/181061683.db2.gz HHDXFWACRSCMEH-ONGXEEELSA-N 1 0 239.294 0.981 1 30 BCEFRO N#C[C@H]1CC=NN1C(=O)C[NH2+][C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000028349375 181068057 /nfs/dbraw/zinc/06/80/57/181068057.db2.gz NDVKWGMPXUTCCN-IRCOFANPSA-N 1 0 246.314 0.875 1 30 BCEFRO N#Cc1ccc2c(c1)C(=O)N1CC[NH2+]C[C@H]1C2 ZINC000096907550 181131032 /nfs/dbraw/zinc/13/10/32/181131032.db2.gz LCSJDSADPYDRJY-LLVKDONJSA-N 1 0 227.267 0.528 1 30 BCEFRO N/C(CN1CCNc2ccccc2C1)=N\O ZINC000169316916 181182290 /nfs/dbraw/zinc/18/22/90/181182290.db2.gz VVRCDRKDJVCDJX-UHFFFAOYSA-N 1 0 220.276 0.661 1 30 BCEFRO [NH2+]=C(NCCS)NCCCCCO ZINC000095586724 181199204 /nfs/dbraw/zinc/19/92/04/181199204.db2.gz RAAWNOMKDUNNKX-UHFFFAOYSA-N 1 0 205.327 0.193 1 30 BCEFRO NC(=O)c1ccc(C[C@@H]([NH3+])CS)cc1 ZINC000013528312 181296709 /nfs/dbraw/zinc/29/67/09/181296709.db2.gz SMHKVAYPLGGMFX-SECBINFHSA-N 1 0 210.302 0.585 1 30 BCEFRO CC(C)[NH2+]C[C@H](O)COc1ncccc1C#N ZINC000039247433 167115315 /nfs/dbraw/zinc/11/53/15/167115315.db2.gz SEZQPTJFSRZYLQ-NSHDSACASA-N 1 0 235.287 0.691 1 30 BCEFRO C[N@H+]1[C@@H]2CCC[C@H]1C[C@@H]2OS(C)(=O)=O ZINC000013834346 173205475 /nfs/dbraw/zinc/20/54/75/173205475.db2.gz PVRLZVMVEMVTTG-YIZRAAEISA-N 1 0 219.306 0.588 1 30 BCEFRO CNC(=O)N(C)[C@@H](C)C#CC[NH+]1CCCC1 ZINC000013726886 173284384 /nfs/dbraw/zinc/28/43/84/173284384.db2.gz SECRJGGEIYJCOI-NSHDSACASA-N 1 0 223.320 0.745 1 30 BCEFRO COc1ccc2cnn(NC3=[NH+]CCN3)c2c1 ZINC000040845363 175226721 /nfs/dbraw/zinc/22/67/21/175226721.db2.gz GFLZNJWRBDBQQT-UHFFFAOYSA-N 1 0 231.259 0.357 1 30 BCEFRO CC1(C)CC[NH2+][C@@H]1C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N ZINC000014948899 581092212 /nfs/dbraw/zinc/09/22/12/581092212.db2.gz RRLVNFXQXWNDBE-VPOLOUISSA-N 1 0 233.315 0.887 1 30 BCEFRO CC(=O)N(C(C)=O)[C@H](C)C#CC[N+](C)(C)C ZINC000027651916 717115215 /nfs/dbraw/zinc/11/52/15/717115215.db2.gz FFGSUKCAROYUJQ-SNVBAGLBSA-N 1 0 225.312 0.480 1 30 BCEFRO CC(N=NC(=S)NCC[NH3+])c1ccccn1 ZINC000029216609 187937901 /nfs/dbraw/zinc/93/79/01/187937901.db2.gz NGPRIEJOXPBLOG-RIYZIHGNSA-N 1 0 237.332 0.640 1 30 BCEFRO C#CCOc1noc2c1C[S@@+](C)CC2 ZINC000028761117 188283934 /nfs/dbraw/zinc/28/39/34/188283934.db2.gz QTPBITUPAMJEGP-CQSZACIVSA-N 1 0 210.278 0.991 1 30 BCEFRO N#C[C@H]1CC=NN1C(=O)C[NH2+][C@H]1C[C@H]2CC[C@@H]1C2 ZINC000028349382 181067716 /nfs/dbraw/zinc/06/77/16/181067716.db2.gz NDVKWGMPXUTCCN-QCNOEVLYSA-N 1 0 246.314 0.875 1 30 BCEFRO NC(=S)N/N=C(\C[NH3+])c1ccccc1 ZINC000096914169 181323969 /nfs/dbraw/zinc/32/39/69/181323969.db2.gz DVXHJCIBQWWJBI-XYOKQWHBSA-N 1 0 208.290 0.183 1 30 BCEFRO CC[n+]1cc(C=NO)n(C)c1SC ZINC000029307881 172149960 /nfs/dbraw/zinc/14/99/60/172149960.db2.gz RSFLWJFFVXAPOB-WEVVVXLNSA-O 1 0 200.287 0.863 1 30 BCEFRO C[N+](C)(C)CC(=O)c1ccc(O)c(O)c1 ZINC000001673501 717089288 /nfs/dbraw/zinc/08/92/88/717089288.db2.gz NTKVLGUCDUFBSN-UHFFFAOYSA-O 1 0 210.253 0.987 1 30 BCEFRO CC(=O)N(C(C)=O)[C@@H](C)C#CC[N+](C)(C)C ZINC000027651911 717115266 /nfs/dbraw/zinc/11/52/66/717115266.db2.gz FFGSUKCAROYUJQ-JTQLQIEISA-N 1 0 225.312 0.480 1 30 BCEFRO Cc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1 ZINC000040834613 178308495 /nfs/dbraw/zinc/30/84/95/178308495.db2.gz XZTKVEMWHVVXFY-UHFFFAOYSA-O 1 0 245.258 0.972 1 30 BCEFRO N#C[C@H](Cc1ccccc1)N1CC[C@H]([NH3+])C1=O ZINC000040828774 181064106 /nfs/dbraw/zinc/06/41/06/181064106.db2.gz CSCAFYKKDHBFCZ-RYUDHWBXSA-N 1 0 229.283 0.681 1 30 BCEFRO N#C[C@@H]1CC=NN1C(=O)C[NH2+]C1CCCC1 ZINC000028367661 181059166 /nfs/dbraw/zinc/05/91/66/181059166.db2.gz YOOTUXWVZPEHKO-JTQLQIEISA-N 1 0 220.276 0.629 1 30 BCEFRO N#C[C@@H]1CSCN1C(=O)[C@@H]([NH3+])C1CCCC1 ZINC000026653522 181061721 /nfs/dbraw/zinc/06/17/21/181061721.db2.gz XPEGWELPCYLZOC-ZJUUUORDSA-N 1 0 239.344 0.929 1 30 BCEFRO N#Cc1coc(C(=O)N2C[C@@H]3C[NH2+]C[C@H]3C2)c1 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N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1CCCC[NH2+]1 ZINC000026577757 181070843 /nfs/dbraw/zinc/07/08/43/181070843.db2.gz MEIRVURVJOLSIQ-ZNSHCXBVSA-N 1 0 219.288 0.641 1 30 BCEFRO N#Cc1ccc(C(=O)N2C[C@@H]3C[NH2+]C[C@H]3C2)o1 ZINC000095577062 181098366 /nfs/dbraw/zinc/09/83/66/181098366.db2.gz HSPGCGUPFQHASA-IUCAKERBSA-N 1 0 231.255 0.443 1 30 BCEFRO [NH2+]=C(NCCCO)[C@H]1COc2ccccc2O1 ZINC000049926402 181179319 /nfs/dbraw/zinc/17/93/19/181179319.db2.gz LLPBOKWXZPTSNQ-LLVKDONJSA-N 1 0 236.271 0.566 1 30 BCEFRO NC(=S)N=Nc1ccc(N[NH+]=C(N)N)cc1 ZINC000100494502 181314913 /nfs/dbraw/zinc/31/49/13/181314913.db2.gz ANZIOUQAFBXNHU-FYWRMAATSA-N 1 0 237.292 0.614 1 30 BCEFRO CN(C)/C=C(\C(=O)c1cccc(F)c1)[C@H]([NH3+])O ZINC000100492343 172349481 /nfs/dbraw/zinc/34/94/81/172349481.db2.gz HBMBGKKXJGKUMZ-OFFHKIPUSA-N 1 0 238.262 0.731 2 30 BCEFRO C[C@@H]1CC(=O)N1CC#CC[NH+]1CCCC1 ZINC000027655030 176049555 /nfs/dbraw/zinc/04/95/55/176049555.db2.gz WCBYJIYQSNPEQD-LLVKDONJSA-N 1 0 206.289 0.706 1 30 BCEFRO 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