smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(Cl)C[N@@H+]1CC[C@@H](NC(=O)c2cnc[nH]c2=O)[C@@H](O)C1 ZINC001090350495 755633870 /nfs/dbraw/zinc/63/38/70/755633870.db2.gz WPUNGGLSLMYHGV-MNOVXSKESA-N -1 2 312.757 0.100 20 30 DCEDLM COc1ccc(NS(=O)(=O)[C@@H](C)C#N)c(S(=O)(=O)[O-])c1 ZINC001193151907 773018122 /nfs/dbraw/zinc/01/81/22/773018122.db2.gz WNUMZJWXHZWFMW-ZETCQYMHSA-N -1 2 320.348 0.596 20 30 DCEDLM Cn1cc(S(=O)(=O)Nc2ncc(C#N)s2)cc1C(=O)[O-] ZINC000833055170 602305389 /nfs/dbraw/zinc/30/53/89/602305389.db2.gz AQCFNLXDTYGPSX-UHFFFAOYSA-N -1 2 312.332 0.852 20 30 DCEDLM Cn1ncc2c1nc(N=NC1CCC[C@@H]1NC(=O)[O-])[nH]c2=O ZINC000833962292 605860007 /nfs/dbraw/zinc/86/00/07/605860007.db2.gz RJHZIAVHLIRDBX-ZETCQYMHSA-N -1 2 305.298 0.657 20 30 DCEDLM Cc1nn(C)c(C[NH2+][C@H]2CCCN(O)C2=O)c1Br ZINC000895159365 662126043 /nfs/dbraw/zinc/12/60/43/662126043.db2.gz FQXYYRURXVEKGS-QMMMGPOBSA-N -1 2 317.187 0.961 20 30 DCEDLM Cn1c(=O)[nH]c(NC[C@@H](CC2CCCC2)C(=O)[O-])c(C#N)c1=O ZINC001600893575 1168496104 /nfs/dbraw/zinc/49/61/04/1168496104.db2.gz KMQFVAUASVREPU-SNVBAGLBSA-N -1 2 320.349 0.638 20 30 DCEDLM COC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C#N)Cc1cccs1 ZINC001177915681 770575363 /nfs/dbraw/zinc/57/53/63/770575363.db2.gz PHAUHOMZHSKAPN-ONGXEEELSA-N -1 2 324.358 0.953 20 30 DCEDLM N#CCc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1 ZINC000316720603 964046662 /nfs/dbraw/zinc/04/66/62/964046662.db2.gz DKLXHPFZVYEXKE-UHFFFAOYSA-N -1 2 320.330 0.835 20 30 DCEDLM CN(CCCN1CC[NH+](C)CC1)C(=O)c1cc(O)cc(C#N)c1 ZINC000614298768 397416472 /nfs/dbraw/zinc/41/64/72/397416472.db2.gz ADIIVYGIUGTBSL-UHFFFAOYSA-N -1 2 316.405 0.973 20 30 DCEDLM O=C1NC(=O)C(=NNCc2c(Cl)cccc2Cl)C(=O)N1 ZINC000814229468 670681863 /nfs/dbraw/zinc/68/18/63/670681863.db2.gz ZMXKSDMTBBXOJT-UHFFFAOYSA-N -1 2 315.116 0.805 20 30 DCEDLM O=C1[N-]C(=O)/C(=N\NCc2c(Cl)cccc2Cl)C(=O)N1 ZINC000814229468 670681865 /nfs/dbraw/zinc/68/18/65/670681865.db2.gz ZMXKSDMTBBXOJT-UHFFFAOYSA-N -1 2 315.116 0.805 20 30 DCEDLM O=C1[N-]C(=O)/C(=N/NCc2c(Cl)cccc2Cl)C(=O)N1 ZINC000814229468 670681867 /nfs/dbraw/zinc/68/18/67/670681867.db2.gz ZMXKSDMTBBXOJT-UHFFFAOYSA-N -1 2 315.116 0.805 20 30 DCEDLM N#Cc1[n-]c(NC(=O)[C@H]2CCC[N@@H+]2C2CC2)nc1-c1nn[n-]n1 ZINC001581859961 1165892313 /nfs/dbraw/zinc/89/23/13/1165892313.db2.gz FBIAXQAYXKENQX-SECBINFHSA-N -1 2 313.325 0.027 20 30 DCEDLM N#Cc1[n-]c(NC(=O)[C@H]2CCC[N@H+]2C2CC2)nc1-c1nn[n-]n1 ZINC001581859961 1165892317 /nfs/dbraw/zinc/89/23/17/1165892317.db2.gz FBIAXQAYXKENQX-SECBINFHSA-N -1 2 313.325 0.027 20 30 DCEDLM Cc1ncc(S(=O)(=O)Nc2cnn(CC#N)c2)cc1C(=O)[O-] ZINC001610563589 1171253977 /nfs/dbraw/zinc/25/39/77/1171253977.db2.gz NPTNRWVOGTZUMT-UHFFFAOYSA-N -1 2 321.318 0.609 20 30 DCEDLM Cc1nnc([S-])n(N=Cc2cc([N+](=O)[O-])ccc2O)c1=O ZINC000916303576 665066475 /nfs/dbraw/zinc/06/64/75/665066475.db2.gz HFHFTNXEMIJRAG-UHFFFAOYSA-N -1 2 307.291 0.731 20 30 DCEDLM Cc1cc(-c2nn[nH]n2)ccc1OC[C@H](O)C[N@H+](C)CCC#N ZINC001591870130 1167403459 /nfs/dbraw/zinc/40/34/59/1167403459.db2.gz TWRBCUWRWQHXRS-CYBMUJFWSA-N -1 2 316.365 0.760 20 30 DCEDLM C=CCOC[C@H](CS(=O)(=O)[O-])Oc1nc(C)[nH]c(=O)c1F ZINC001226423536 775815472 /nfs/dbraw/zinc/81/54/72/775815472.db2.gz JFDQDNCYRVYOSD-MRVPVSSYSA-N -1 2 322.314 0.468 20 30 DCEDLM C=CCC1(C(=O)N(C)C[C@H](C)[NH2+]Cc2nc(=O)n(C)[nH]2)CCC1 ZINC001331546875 951167755 /nfs/dbraw/zinc/16/77/55/951167755.db2.gz LWRAHYXXJILNEF-LBPRGKRZSA-N -1 2 321.425 0.791 20 30 DCEDLM C=CC[N@@H+]1CCO[C@H](CNC(=O)Cc2c(C)nc(C)[nH]c2=O)C1 ZINC001495881379 1018809850 /nfs/dbraw/zinc/80/98/50/1018809850.db2.gz GLTSGIJDSYHBQY-CYBMUJFWSA-N -1 2 320.393 0.345 20 30 DCEDLM N#Cc1cnc(NS(=O)(=O)c2csnc2C(=O)[O-])s1 ZINC001601130039 1168591816 /nfs/dbraw/zinc/59/18/16/1168591816.db2.gz GZHKBMQYVGRUGS-UHFFFAOYSA-N -1 2 316.345 0.970 20 30 DCEDLM N#CCc1ccc(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)cc1 ZINC001594611016 956209018 /nfs/dbraw/zinc/20/90/18/956209018.db2.gz LIHAXMHTEVINAD-UHFFFAOYSA-N -1 2 321.318 0.230 20 30 DCEDLM N#Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)[O-])cn1 ZINC000228697781 600513854 /nfs/dbraw/zinc/51/38/54/600513854.db2.gz AFICGWQJHCKNCT-UHFFFAOYSA-N -1 2 304.287 0.847 20 30 DCEDLM C[C@@H](C#N)S(=O)(=O)[N-]c1cc(S(C)(=O)=O)ccc1O ZINC000160327529 773745599 /nfs/dbraw/zinc/74/55/99/773745599.db2.gz TZFWXNHCVRUWGO-ZETCQYMHSA-N -1 2 304.349 0.449 20 30 DCEDLM Cn1c(=O)[nH]c(Nc2cccc(CC(=O)[O-])c2)c(C#N)c1=O ZINC001594516037 955415242 /nfs/dbraw/zinc/41/52/42/955415242.db2.gz SKSWMTXNQLWNLH-UHFFFAOYSA-N -1 2 300.274 0.316 20 30 DCEDLM C[C@@H](Nc1[nH]c(=O)n(C)c(=O)c1C#N)[C@@H]1C[C@H](C(=O)[O-])C1(C)C ZINC001589135701 956223456 /nfs/dbraw/zinc/22/34/56/956223456.db2.gz CWOJNDPZVPUCFV-FKTZTGRPSA-N -1 2 320.349 0.493 20 30 DCEDLM C[C@H](NS(=O)(=O)c1ccc(C#N)s1)[C@@H]1C[N@@H+](C)CCO1 ZINC000619548186 397147781 /nfs/dbraw/zinc/14/77/81/397147781.db2.gz HPSINBCLMDOVCN-ONGXEEELSA-N -1 2 315.420 0.617 20 30 DCEDLM Cc1cc(C#N)nc(Nc2ccn(CC[NH+]3CCOCC3)n2)n1 ZINC000342232375 416297762 /nfs/dbraw/zinc/29/77/62/416297762.db2.gz YLVBVELZJPPQIY-UHFFFAOYSA-N -1 2 313.365 0.929 20 30 DCEDLM O=C([O-])COc1ccc(C=NNc2nnc[nH]2)cc1[N+](=O)[O-] ZINC000807996944 670383939 /nfs/dbraw/zinc/38/39/39/670383939.db2.gz AHFJAPPINLUNDZ-UHFFFAOYSA-N -1 2 306.238 0.622 20 30 DCEDLM C#CC[N@@H+]1CCCN(C(=O)c2ccc(-c3nn[nH]n3)cn2)CC1 ZINC001444337102 1010970754 /nfs/dbraw/zinc/97/07/54/1010970754.db2.gz WHWZBVDCFQZGCX-UHFFFAOYSA-N -1 2 311.349 0.043 20 30 DCEDLM CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnc(C2CC2)[nH]c1=O ZINC001038785053 694191367 /nfs/dbraw/zinc/19/13/67/694191367.db2.gz GZIRKPLVENASHN-LBPRGKRZSA-N -1 2 300.362 0.887 20 30 DCEDLM N#Cc1c[n-]n2c1nc(C[N@H+]1CC[C@](F)(C(=O)[O-])C1)cc2=O ZINC001601131359 1168591859 /nfs/dbraw/zinc/59/18/59/1168591859.db2.gz XPGKAOJTSBPMMC-CYBMUJFWSA-N -1 2 305.269 0.305 20 30 DCEDLM N#Cc1c[n-]n2c1nc(C[N@@H+]1CC[C@](F)(C(=O)[O-])C1)cc2=O ZINC001601131359 1168591874 /nfs/dbraw/zinc/59/18/74/1168591874.db2.gz XPGKAOJTSBPMMC-CYBMUJFWSA-N -1 2 305.269 0.305 20 30 DCEDLM N#Cc1cnc(CNC(=O)C(F)(F)C(F)(F)C(=O)[O-])s1 ZINC001180176639 771068744 /nfs/dbraw/zinc/06/87/44/771068744.db2.gz JOSNWYBBMIKDRV-UHFFFAOYSA-N -1 2 311.216 0.986 20 30 DCEDLM Cn1ncc(NS(=O)(=O)c2cncc(C#N)c2)c1C(=O)[O-] ZINC000589554896 396718626 /nfs/dbraw/zinc/71/86/26/396718626.db2.gz FXQJLZAWQLUAJO-UHFFFAOYSA-N -1 2 307.291 0.186 20 30 DCEDLM Cn1ncc(NS(=O)(=O)c2ccccc2CC#N)c1C(=O)[O-] ZINC000526005096 340708378 /nfs/dbraw/zinc/70/83/78/340708378.db2.gz RCFFYJVMNFEOCW-UHFFFAOYSA-N -1 2 320.330 0.985 20 30 DCEDLM Cn1ncc2c1nc(N=NC1CCN(C(=O)[O-])CC1)[nH]c2=O ZINC000831055138 605172973 /nfs/dbraw/zinc/17/29/73/605172973.db2.gz PGHWLKDPZJRLES-UHFFFAOYSA-N -1 2 305.298 0.611 20 30 DCEDLM C=CCN1CC[C@@H](N(C)c2ccc(-c3nn[nH]n3)c(N)[nH+]2)C1=O ZINC001602862154 1169194243 /nfs/dbraw/zinc/19/42/43/1169194243.db2.gz FASBXWIEMNROPS-SNVBAGLBSA-N -1 2 314.353 0.067 20 30 DCEDLM N#Cc1cc(CS(=O)(=O)NCC(F)(F)C(=O)[O-])cs1 ZINC001608196473 1170613946 /nfs/dbraw/zinc/61/39/46/1170613946.db2.gz CMMYSXOZDMHIDF-UHFFFAOYSA-N -1 2 310.303 0.759 20 30 DCEDLM N#CCn1cc(NS(=O)(=O)c2ccsc2C(=O)[O-])cn1 ZINC001601079146 1168582899 /nfs/dbraw/zinc/58/28/99/1168582899.db2.gz PGHUJFHEEMBOEX-UHFFFAOYSA-N -1 2 312.332 0.967 20 30 DCEDLM C#CC[NH+]1CCN(c2nnc(-c3c[nH]oc3=O)n2CC)CC1 ZINC001263029482 947797368 /nfs/dbraw/zinc/79/73/68/947797368.db2.gz MYIVDDIHUCHMMA-UHFFFAOYSA-N -1 2 302.338 0.414 20 30 DCEDLM C[C@H](CC#N)[N@@H+](C)C[C@@H](O)COc1ccccc1-c1nn[nH]n1 ZINC001603443535 1169305611 /nfs/dbraw/zinc/30/56/11/1169305611.db2.gz UWBONCCFSMYSOV-VXGBXAGGSA-N -1 2 316.365 0.840 20 30 DCEDLM N#Cc1[n-]c(NC(=O)c2ccc3c[nH+]cn3c2)nc1-c1nn[nH]n1 ZINC001606355865 1170169705 /nfs/dbraw/zinc/16/97/05/1170169705.db2.gz TYUBQFRCJQQGOL-UHFFFAOYSA-N -1 2 320.276 0.361 20 30 DCEDLM N#Cc1ccnnc1NC(=O)c1cc(S(=O)(=O)[O-])ccc1O ZINC001148917446 768051374 /nfs/dbraw/zinc/05/13/74/768051374.db2.gz QUVYEVHNHGCXEX-UHFFFAOYSA-N -1 2 320.286 0.553 20 30 DCEDLM Cn1ncc2c1nc(N=NC1CCC[C@H]1CNC(=O)[O-])[nH]c2=O ZINC000831054504 605172505 /nfs/dbraw/zinc/17/25/05/605172505.db2.gz DKIKRMHAASIZDS-ZETCQYMHSA-N -1 2 319.325 0.905 20 30 DCEDLM C=CCOC[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)[O-] ZINC001602908979 1169203158 /nfs/dbraw/zinc/20/31/58/1169203158.db2.gz JVIAHRXAOOZECC-JTQLQIEISA-N -1 2 310.262 0.686 20 30 DCEDLM Cc1nc(C#N)c(-c2nn[nH]n2)n1Cc1cc[nH+]c(N(C)C)c1 ZINC001606024175 1170053956 /nfs/dbraw/zinc/05/39/56/1170053956.db2.gz VKXXHUYGWBEBRQ-UHFFFAOYSA-N -1 2 309.337 0.753 20 30 DCEDLM N#Cc1ncc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cn1 ZINC001260221510 947087238 /nfs/dbraw/zinc/08/72/38/947087238.db2.gz HZNNXDVOYSOEIW-UHFFFAOYSA-N -1 2 304.287 0.847 20 30 DCEDLM O=C(N[C@H]1CCN(O)C1=O)[C@@H]1CCCC[N@H+]1Cc1cccnc1 ZINC001333506327 952084135 /nfs/dbraw/zinc/08/41/35/952084135.db2.gz AFOCLVJHMDGJIH-KBPBESRZSA-N -1 2 318.377 0.542 20 30 DCEDLM Cn1cc(S(=O)(=O)Nc2cccc(CC#N)n2)cc1C(=O)[O-] ZINC001571145801 961742154 /nfs/dbraw/zinc/74/21/54/961742154.db2.gz KGKMONBFNRKDBN-UHFFFAOYSA-N -1 2 320.330 0.985 20 30 DCEDLM N#CCCn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)n1 ZINC000344323498 415890477 /nfs/dbraw/zinc/89/04/77/415890477.db2.gz IMFLXBFUYGLJJP-UHFFFAOYSA-N -1 2 309.307 0.624 20 30 DCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CC[C@@H](NC(=O)[O-])C1 ZINC000831030865 605272186 /nfs/dbraw/zinc/27/21/86/605272186.db2.gz HECIGIXFOTXXLK-OPRDCNLKSA-N -1 2 304.306 0.748 20 30 DCEDLM C[C@@H](CC#N)[N@@H+](C)C[C@H](O)COc1ccccc1-c1nn[nH]n1 ZINC001603443534 1169307369 /nfs/dbraw/zinc/30/73/69/1169307369.db2.gz UWBONCCFSMYSOV-RYUDHWBXSA-N -1 2 316.365 0.840 20 30 DCEDLM N#CCc1cccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)c1 ZINC001608189191 1170612469 /nfs/dbraw/zinc/61/24/69/1170612469.db2.gz HECDUBNDYURVCZ-UHFFFAOYSA-N -1 2 320.330 0.835 20 30 DCEDLM CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccccc1C(=O)[O-] ZINC001198800786 773985357 /nfs/dbraw/zinc/98/53/57/773985357.db2.gz CURHVLBUOXOXSK-VIFPVBQESA-N -1 2 312.303 0.118 20 30 DCEDLM N#Cc1ncc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cn1 ZINC001260183995 947079881 /nfs/dbraw/zinc/07/98/81/947079881.db2.gz MKLPVYAQTOQMTB-UHFFFAOYSA-N -1 2 304.287 0.847 20 30 DCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CCOC1CN(C(=O)[O-])C1 ZINC000833953792 606111901 /nfs/dbraw/zinc/11/19/01/606111901.db2.gz BVUIGIRVSYAWGZ-SNVBAGLBSA-N -1 2 320.305 0.081 20 30 DCEDLM Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000831030917 605272124 /nfs/dbraw/zinc/27/21/24/605272124.db2.gz IJMRDVGQGVRAPL-NXEZZACHSA-N -1 2 304.306 0.702 20 30 DCEDLM C=CCn1cc(C[NH2+]Cc2cc(-c3nn[nH]n3)cs2)nn1 ZINC001588716370 1166581037 /nfs/dbraw/zinc/58/10/37/1166581037.db2.gz DIIXACLGYUMQBS-UHFFFAOYSA-N -1 2 302.367 0.996 20 30 DCEDLM N#Cc1cnc(NC(=O)c2cc(S(=O)(=O)[O-])ccc2O)cn1 ZINC001148914903 768049704 /nfs/dbraw/zinc/04/97/04/768049704.db2.gz GQVXLOBIPJTTMX-UHFFFAOYSA-N -1 2 320.286 0.553 20 30 DCEDLM N#C[C@H]1CN(S(=O)(=O)c2ccccc2C(=O)[O-])CCC1=O ZINC001198762286 773977009 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