smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH][nH]c(=NC(=O)c2ccc([N+](=O)[O-])cc2[O-])c1C#N ZINC000436917050 389987090 /nfs/dbraw/zinc/98/70/90/389987090.db2.gz YGWFFGBPKDHPCT-UHFFFAOYSA-N -1 2 287.235 0.878 20 30 CCEDLM COC[C@@](C)(C#N)NC(=O)c1cccc2[nH]nnc21 ZINC000526115141 390676901 /nfs/dbraw/zinc/67/69/01/390676901.db2.gz UMEYCEVLXGVVEN-GFCCVEGCSA-N -1 2 259.269 0.616 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CC(C)(C)NC(=O)[O-] ZINC000831031071 605272181 /nfs/dbraw/zinc/27/21/81/605272181.db2.gz JRWNMRATPINWOK-MRVPVSSYSA-N -1 2 292.295 0.748 20 30 CCEDLM CSc1[nH]c(=O)c(C(=O)[N-]OCCO)cc1C#N ZINC001324416054 912837625 /nfs/dbraw/zinc/83/76/25/912837625.db2.gz DHJPSCMHCFJASO-UHFFFAOYSA-N -1 2 269.282 0.034 20 30 CCEDLM C=CC[NH+]1CCC(NS(=O)(=O)c2ncc[nH]2)CC1 ZINC000631909156 370756733 /nfs/dbraw/zinc/75/67/33/370756733.db2.gz UEBLGAMZJGUESQ-UHFFFAOYSA-N -1 2 270.358 0.338 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CN(C(=O)[O-])C1CC1 ZINC000833956148 605983813 /nfs/dbraw/zinc/98/38/13/605983813.db2.gz XBFGXYHQIBCKQT-VIFPVBQESA-N -1 2 290.279 0.454 20 30 CCEDLM N#CC(C(=O)COCC(=O)[O-])c1cccc(F)n1 ZINC001594600628 956122592 /nfs/dbraw/zinc/12/25/92/956122592.db2.gz AROHGDTVAOUPOO-SSDOTTSWSA-N -1 2 252.201 0.498 20 30 CCEDLM N#C[C@@H](C(=O)COCC(=O)[O-])c1cccc(F)n1 ZINC001594600628 956122597 /nfs/dbraw/zinc/12/25/97/956122597.db2.gz AROHGDTVAOUPOO-SSDOTTSWSA-N -1 2 252.201 0.498 20 30 CCEDLM CC(C)N(CCC(=O)Nc1nc(C#N)c(C#N)[nH]1)C(=O)[O-] ZINC000738845221 582082240 /nfs/dbraw/zinc/08/22/40/582082240.db2.gz SVRRANGXKHNPRL-UHFFFAOYSA-N -1 2 290.283 0.870 20 30 CCEDLM N#Cc1csc(C(=O)Nn2c(=O)[n-][nH]c2=O)c1 ZINC000816732376 641205605 /nfs/dbraw/zinc/20/56/05/641205605.db2.gz DSVJJGXLJFOZIV-UHFFFAOYSA-N -1 2 251.227 0.006 20 30 CCEDLM CCn1ccnc1[C@@H](C#N)C(=O)COCC(=O)[O-] ZINC001604018420 974531444 /nfs/dbraw/zinc/53/14/44/974531444.db2.gz QKJVCCDIKCKEJF-QMMMGPOBSA-N -1 2 251.242 0.180 20 30 CCEDLM C=C(C)C[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ncccc2O)C1 ZINC001076917064 815411475 /nfs/dbraw/zinc/41/14/75/815411475.db2.gz ORISIMQSDWCAHL-ZYHUDNBSSA-N -1 2 277.324 0.138 20 30 CCEDLM O=C(CCC(=O)C1=CC=C[CH]1)NCc1n[nH]c(=O)[nH]1 ZINC001184246575 844188674 /nfs/dbraw/zinc/18/86/74/844188674.db2.gz WNKHAJUZEVOIGV-UHFFFAOYSA-N -1 2 261.261 0.176 20 30 CCEDLM C#CC[N@@H+](CC)[C@H](C)CNC(=O)c1n[nH]c(C)c1[O-] ZINC001152782861 847659248 /nfs/dbraw/zinc/65/92/48/847659248.db2.gz YEKIZMJGIIUGFF-SECBINFHSA-N -1 2 264.329 0.497 20 30 CCEDLM CCCCC[C@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)C(=O)[O-] ZINC001595686821 982176236 /nfs/dbraw/zinc/17/62/36/982176236.db2.gz HVFKIVGQDZUOOM-VIFPVBQESA-N -1 2 294.311 0.391 20 30 CCEDLM N#CCN(CC(=O)[O-])Cc1nc(=O)c2sccc2[nH]1 ZINC000833067687 601003790 /nfs/dbraw/zinc/00/37/90/601003790.db2.gz XMSMYRHFVIQWDR-UHFFFAOYSA-N -1 2 278.293 0.807 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCN(C(=O)[O-])C1 ZINC000831030881 605272257 /nfs/dbraw/zinc/27/22/57/605272257.db2.gz HNUNITYFRHAMFH-BDAKNGLRSA-N -1 2 290.279 0.312 20 30 CCEDLM CC#CC[NH2+][C@@H](C(N)=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823943075 613645016 /nfs/dbraw/zinc/64/50/16/613645016.db2.gz MLMANSLZTXODDY-LLVKDONJSA-N -1 2 270.296 0.006 20 30 CCEDLM N#CC1(NC(=O)C(F)(F)C(F)(F)C(=O)[O-])CCOCC1 ZINC001180176545 843110578 /nfs/dbraw/zinc/11/05/78/843110578.db2.gz GAPYRYULYAVWTG-UHFFFAOYSA-N -1 2 298.192 0.531 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCSCC(=O)[O-] ZINC000833058598 604735376 /nfs/dbraw/zinc/73/53/76/604735376.db2.gz NAKQFWGEJPIUBQ-MRVPVSSYSA-N -1 2 295.320 0.520 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@H]1CCN(C(=O)[O-])C1 ZINC000831030883 605272285 /nfs/dbraw/zinc/27/22/85/605272285.db2.gz HNUNITYFRHAMFH-IUCAKERBSA-N -1 2 290.279 0.312 20 30 CCEDLM C#C[C@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)[C@@H]1CCCO1 ZINC001330670863 916784385 /nfs/dbraw/zinc/78/43/85/916784385.db2.gz BWXPNPOEQYHNDK-AAEUAGOBSA-N -1 2 289.335 0.525 20 30 CCEDLM N#CC(C(=O)COCC(=O)[O-])c1cccc(F)n1 ZINC001594600629 956122157 /nfs/dbraw/zinc/12/21/57/956122157.db2.gz AROHGDTVAOUPOO-ZETCQYMHSA-N -1 2 252.201 0.498 20 30 CCEDLM N#C[C@H](C(=O)COCC(=O)[O-])c1cccc(F)n1 ZINC001594600629 956122166 /nfs/dbraw/zinc/12/21/66/956122166.db2.gz AROHGDTVAOUPOO-ZETCQYMHSA-N -1 2 252.201 0.498 20 30 CCEDLM COc1cccc(C[NH2+][C@@H]2CCCN(O)C2=O)n1 ZINC000895162117 617300031 /nfs/dbraw/zinc/30/00/31/617300031.db2.gz WWNBJLSHVVYUJG-SNVBAGLBSA-N -1 2 251.286 0.560 20 30 CCEDLM C=CCNc1ncc(C(=O)Nn2c(=O)[n-][nH]c2=O)s1 ZINC001450461257 931292324 /nfs/dbraw/zinc/29/23/24/931292324.db2.gz JATCCXZUEMVOJW-UHFFFAOYSA-N -1 2 282.285 0.128 20 30 CCEDLM C#CCN(CC(=O)[O-])C(=O)c1cc(F)c(O)c(F)c1 ZINC001602691704 971297692 /nfs/dbraw/zinc/29/76/92/971297692.db2.gz UNNBKCSXUKTTSD-UHFFFAOYSA-N -1 2 269.203 0.830 20 30 CCEDLM C=CCCC[C@@H](NC(=O)CCc1ncn[nH]1)C(=O)[O-] ZINC001588788895 984194581 /nfs/dbraw/zinc/19/45/81/984194581.db2.gz QMJWZQAZXIJYAP-SECBINFHSA-N -1 2 266.301 0.663 20 30 CCEDLM N#Cc1cccc(NC(=O)NCc2n[n-]c(=N)o2)c1 ZINC000346641448 137296648 /nfs/dbraw/zinc/29/66/48/137296648.db2.gz KZOZBIZMHRRNES-UHFFFAOYSA-N -1 2 258.241 0.676 20 30 CCEDLM N#Cc1nc(NC(=O)[C@H]2CCN(C(=O)[O-])C2)[nH]c1C#N ZINC000740323832 581665898 /nfs/dbraw/zinc/66/58/98/581665898.db2.gz KLIWLZAJOXKVEY-LURJTMIESA-N -1 2 274.240 0.091 20 30 CCEDLM COCC#CC[N@H+](C)CCCNC(=O)c1n[nH]c(C)c1[O-] ZINC001490179865 900560357 /nfs/dbraw/zinc/56/03/57/900560357.db2.gz ZJPWCWHFUBNRRO-UHFFFAOYSA-N -1 2 294.355 0.125 20 30 CCEDLM O=c1[n-][nH]c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000814232819 641062008 /nfs/dbraw/zinc/06/20/08/641062008.db2.gz NKZIWPVFUUEYCE-UHFFFAOYSA-N -1 2 265.185 0.185 20 30 CCEDLM C#CCN(CC(=O)[O-])C(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC001588418626 958182468 /nfs/dbraw/zinc/18/24/68/958182468.db2.gz OGZWKTABMYKVRH-UHFFFAOYSA-N -1 2 299.286 0.804 20 30 CCEDLM C[C@H]1C(=O)N(C)CC[N@@H+]1Cc1ccc(C#N)cc1O ZINC001233386787 806052472 /nfs/dbraw/zinc/05/24/72/806052472.db2.gz ISOXATNSPPHCQR-JTQLQIEISA-N -1 2 259.309 0.926 20 30 CCEDLM CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2O)CC1 ZINC001233383933 806053749 /nfs/dbraw/zinc/05/37/49/806053749.db2.gz AWGMTSALSYZPLI-UHFFFAOYSA-N -1 2 259.309 0.928 20 30 CCEDLM C=C(CCC(=O)[O-])C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001573333272 962854516 /nfs/dbraw/zinc/85/45/16/962854516.db2.gz ZJEPWVGFTYPXDF-VIFPVBQESA-N -1 2 294.311 0.637 20 30 CCEDLM C#CCO[N-]C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C ZINC000291135621 388917466 /nfs/dbraw/zinc/91/74/66/388917466.db2.gz WYUGONMXWZRZCM-ZETCQYMHSA-N -1 2 266.219 0.371 20 30 CCEDLM C=C(C)CO[N-]C(=O)CSCC(=O)NOCC(=C)C ZINC000846537723 613352530 /nfs/dbraw/zinc/35/25/30/613352530.db2.gz AUJDMBUVXAIIAL-UHFFFAOYSA-N -1 2 288.369 0.967 20 30 CCEDLM C=CCOC[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)[O-] ZINC001588855818 984394381 /nfs/dbraw/zinc/39/43/81/984394381.db2.gz PNRVLSMZJHPNBM-PHDIDXHHSA-N -1 2 273.182 0.659 20 30 CCEDLM C=CCOC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C(=O)[O-] ZINC001588855818 984394385 /nfs/dbraw/zinc/39/43/85/984394385.db2.gz PNRVLSMZJHPNBM-PHDIDXHHSA-N -1 2 273.182 0.659 20 30 CCEDLM C=CC[N@@H+](CCC#N)CCCOC(=O)NC(N)=O ZINC000496791461 390364350 /nfs/dbraw/zinc/36/43/50/390364350.db2.gz FRJQTLIGQQQXEA-UHFFFAOYSA-N -1 2 254.290 0.583 20 30 CCEDLM C[C@@H](C[NH+]1CCOCC1)Oc1nccc(/C=N/O)n1 ZINC001226253915 805210667 /nfs/dbraw/zinc/21/06/67/805210667.db2.gz OIJBYRKYMHKCEJ-CEITULEQSA-N -1 2 266.301 0.384 20 30 CCEDLM C#CC[C@H](NC(=O)C(C)(C)NC(=O)C(F)(F)F)C(=O)[O-] ZINC001588393990 983401230 /nfs/dbraw/zinc/40/12/30/983401230.db2.gz IKQGPKORVLIYJU-LURJTMIESA-N -1 2 294.229 0.036 20 30 CCEDLM N#Cc1nc(NC(=O)CCCCC(=O)[O-])[nH]c1C#N ZINC000594598681 360337998 /nfs/dbraw/zinc/33/79/98/360337998.db2.gz HILUBTMUVHGJOX-UHFFFAOYSA-N -1 2 261.241 0.737 20 30 CCEDLM C[N@H+]1[C@@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)C[C@H]1[C@@H]1O[C@@H]12 ZINC001229954733 805568560 /nfs/dbraw/zinc/56/85/60/805568560.db2.gz OCRUVQBEZXSBPR-LSVRBPJHSA-N -1 2 299.334 0.858 20 30 CCEDLM N#CC1(CS(=O)(=O)NCC(F)(F)C(=O)[O-])CCCC1 ZINC001571057853 960751611 /nfs/dbraw/zinc/75/16/11/960751611.db2.gz SPHPMWCDAVWUIO-UHFFFAOYSA-N -1 2 296.295 0.710 20 30 CCEDLM C=C(CCC(=O)[O-])C(=O)NCCc1n[nH]c(=S)o1 ZINC001588629936 983740256 /nfs/dbraw/zinc/74/02/56/983740256.db2.gz NOEJWHFMWFNBMY-UHFFFAOYSA-N -1 2 271.298 0.438 20 30 CCEDLM COC(=O)CCS(=O)(=O)[N-]c1cc(C#N)ccc1O ZINC000811686904 616567366 /nfs/dbraw/zinc/56/73/66/616567366.db2.gz JIUCTIUIMNEBOQ-UHFFFAOYSA-N -1 2 284.293 0.569 20 30 CCEDLM C#CCN(CC#CC)c1nnc(-c2n[nH]c(Cl)n2)n1C ZINC001341247855 922397027 /nfs/dbraw/zinc/39/70/27/922397027.db2.gz IDKAHVXXVOWDEF-UHFFFAOYSA-N -1 2 289.730 0.717 20 30 CCEDLM N#C[C@@H](C(=O)COCC(=O)[O-])c1nc2ccccc2[nH]1 ZINC001605576172 973845077 /nfs/dbraw/zinc/84/50/77/973845077.db2.gz KOZKLKXOCLUUAD-QMMMGPOBSA-N -1 2 273.248 0.840 20 30 CCEDLM C[C@@H](C#N)[N-]C(=O)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C#N ZINC000742589016 581786684 /nfs/dbraw/zinc/78/66/84/581786684.db2.gz FOVITMOWLGPFNH-WDSKDSINSA-N -1 2 294.208 0.314 20 30 CCEDLM CC#CC[C@H](NS(=O)(=O)[C@@H](C)C(F)(F)F)C(=O)[O-] ZINC000275072872 581937376 /nfs/dbraw/zinc/93/73/76/581937376.db2.gz WYTLSBHVDCBBIL-BQBZGAKWSA-N -1 2 287.259 0.723 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCSCC(=O)[O-] ZINC000833058618 604735565 /nfs/dbraw/zinc/73/55/65/604735565.db2.gz NAKQFWGEJPIUBQ-QMMMGPOBSA-N -1 2 295.320 0.520 20 30 CCEDLM O=C([O-])C[C@H](O)C(=O)O/C(=N\O)c1ccc(Cl)cc1 ZINC001223597361 804980959 /nfs/dbraw/zinc/98/09/59/804980959.db2.gz UCMLTOVBHRMMTJ-JPPCOQANSA-N -1 2 287.655 0.855 20 30 CCEDLM C#C[C@@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)[C@H]1CCCO1 ZINC001330670865 916783471 /nfs/dbraw/zinc/78/34/71/916783471.db2.gz BWXPNPOEQYHNDK-DGCLKSJQSA-N -1 2 289.335 0.525 20 30 CCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CSCC(=O)[O-] ZINC000819077983 597277669 /nfs/dbraw/zinc/27/76/69/597277669.db2.gz CCLNSKOSGZWBKR-ZETCQYMHSA-N -1 2 281.293 0.129 20 30 CCEDLM C#CCO[N-]C(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000812786139 612991908 /nfs/dbraw/zinc/99/19/08/612991908.db2.gz DUOSYWCKXXLJPC-UHFFFAOYSA-N -1 2 252.192 0.125 20 30 CCEDLM O=C([O-])CCNN=Cc1cc([N+](=O)[O-])ccc1O ZINC000821524514 597739476 /nfs/dbraw/zinc/73/94/76/597739476.db2.gz LBXKIQXASIVHBF-UHFFFAOYSA-N -1 2 253.214 0.699 20 30 CCEDLM CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573358843 947673311 /nfs/dbraw/zinc/67/33/11/947673311.db2.gz RHMBKADNPPKRNN-NSHDSACASA-N -1 2 299.338 0.022 20 30 CCEDLM CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573358843 947673314 /nfs/dbraw/zinc/67/33/14/947673314.db2.gz RHMBKADNPPKRNN-NSHDSACASA-N -1 2 299.338 0.022 20 30 CCEDLM C=CCOC[C@H](NC(=O)C(F)C(F)(F)F)C(=O)[O-] ZINC001588855821 984394660 /nfs/dbraw/zinc/39/46/60/984394660.db2.gz PNRVLSMZJHPNBM-WDSKDSINSA-N -1 2 273.182 0.659 20 30 CCEDLM C=CCOC[C@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)[O-] ZINC001588855821 984394664 /nfs/dbraw/zinc/39/46/64/984394664.db2.gz PNRVLSMZJHPNBM-WDSKDSINSA-N -1 2 273.182 0.659 20 30 CCEDLM 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