smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000726402994 1069145770 /nfs/dbraw/zinc/14/57/70/1069145770.db2.gz IPEBKGAAFQTSFA-LVHCJKAXSA-N 0 2 491.617 -0.791 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000726403004 1069145803 /nfs/dbraw/zinc/14/58/03/1069145803.db2.gz IPEBKGAAFQTSFA-SHUBJWRZSA-N 0 2 491.617 -0.791 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000726403007 1069145849 /nfs/dbraw/zinc/14/58/49/1069145849.db2.gz IPEBKGAAFQTSFA-SYLQMPFCSA-N 0 2 491.617 -0.791 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CCCNS(C)(=O)=O)C1=O ZINC000726403010 1069145643 /nfs/dbraw/zinc/14/56/43/1069145643.db2.gz IPEBKGAAFQTSFA-UXPDKRSESA-N 0 2 491.617 -0.791 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NCCOC)C1=O ZINC000726403553 1069145817 /nfs/dbraw/zinc/14/58/17/1069145817.db2.gz KZTCWIRARJJCRJ-FSXJBPCSSA-N 0 2 471.561 -0.967 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NCCOC)C1=O ZINC000726403555 1069145579 /nfs/dbraw/zinc/14/55/79/1069145579.db2.gz KZTCWIRARJJCRJ-HOEZRSETSA-N 0 2 471.561 -0.967 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NCCOC)C1=O ZINC000726403557 1069145741 /nfs/dbraw/zinc/14/57/41/1069145741.db2.gz KZTCWIRARJJCRJ-RJHYDAJSSA-N 0 2 471.561 -0.967 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NCCOC)C1=O ZINC000726403559 1069146424 /nfs/dbraw/zinc/14/64/24/1069146424.db2.gz KZTCWIRARJJCRJ-ZLFSKHNOSA-N 0 2 471.561 -0.967 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC(C)C)C1=O ZINC000726404316 1069146537 /nfs/dbraw/zinc/14/65/37/1069146537.db2.gz VWJYCVRNNKUWCR-DCKJRJMFSA-N 0 2 455.562 -0.205 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC(C)C)C1=O ZINC000726404317 1069146289 /nfs/dbraw/zinc/14/62/89/1069146289.db2.gz VWJYCVRNNKUWCR-DLFJBECYSA-N 0 2 455.562 -0.205 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC(C)C)C1=O ZINC000726404318 1069146615 /nfs/dbraw/zinc/14/66/15/1069146615.db2.gz VWJYCVRNNKUWCR-IKRFMFEDSA-N 0 2 455.562 -0.205 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC(C)C)C1=O ZINC000726404319 1069146448 /nfs/dbraw/zinc/14/64/48/1069146448.db2.gz VWJYCVRNNKUWCR-WVCJAJDESA-N 0 2 455.562 -0.205 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC2CC2)C1=O ZINC000726404522 1069146517 /nfs/dbraw/zinc/14/65/17/1069146517.db2.gz YZJCGHCTWNBYEL-DCKJRJMFSA-N 0 2 453.546 -0.451 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC2CC2)C1=O ZINC000726404523 1069146280 /nfs/dbraw/zinc/14/62/80/1069146280.db2.gz YZJCGHCTWNBYEL-DLFJBECYSA-N 0 2 453.546 -0.451 20 30 JBEDLN CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC2CC2)C1=O ZINC000726404524 1069146264 /nfs/dbraw/zinc/14/62/64/1069146264.db2.gz YZJCGHCTWNBYEL-IKRFMFEDSA-N 0 2 453.546 -0.451 20 30 JBEDLN CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CC(=O)NC2CC2)C1=O ZINC000726404525 1069146566 /nfs/dbraw/zinc/14/65/66/1069146566.db2.gz YZJCGHCTWNBYEL-WVCJAJDESA-N 0 2 453.546 -0.451 20 30 JBEDLN C#CCNC(=O)CN1CCN(C(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)CC1 ZINC000728530672 1067678438 /nfs/dbraw/zinc/67/84/38/1067678438.db2.gz MHHMPQAUOCEDCW-UHFFFAOYSA-N 0 2 450.546 -0.210 20 30 JBEDLN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1 ZINC000730658434 1068464841 /nfs/dbraw/zinc/46/48/41/1068464841.db2.gz YCACWLRUQSQVAR-UHFFFAOYSA-N 0 2 485.482 -0.981 20 30 JBEDLN N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)c1 ZINC001190655727 1068893768 /nfs/dbraw/zinc/89/37/68/1068893768.db2.gz MJDUROKCGVTWLU-QFACEVIFSA-N 0 2 454.432 -0.323 20 30 JBEDLN N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1 ZINC001190657900 1068893612 /nfs/dbraw/zinc/89/36/12/1068893612.db2.gz MJDUROKCGVTWLU-IQRFUGTFSA-N 0 2 454.432 -0.323 20 30 JBEDLN C=CCC1(S(=O)(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)CC1 ZINC001190773742 1068894974 /nfs/dbraw/zinc/89/49/74/1068894974.db2.gz OYGUPJUUMSMRGH-PFHKOEEOSA-N 0 2 452.493 -0.568 20 30 JBEDLN N[C@@H](Cc1ccc(O[C@@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])cc1)C(=O)ON1C(=O)CCC1=O ZINC001218222855 1069505156 /nfs/dbraw/zinc/50/51/56/1069505156.db2.gz AHRYUCGEQZBVFC-IRXDYDNUSA-N 0 2 485.515 -0.869 20 30 JBEDLN [NH3+][C@@H](Cc1ccc(O[C@@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1)C(=O)ON1C(=O)CCC1=O ZINC001218222855 1069505151 /nfs/dbraw/zinc/50/51/51/1069505151.db2.gz AHRYUCGEQZBVFC-IRXDYDNUSA-N 0 2 485.515 -0.869 20 30 JBEDLN N[C@@H](Cc1ccc(O[C@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])cc1)C(=O)ON1C(=O)CCC1=O ZINC001218222861 1069505038 /nfs/dbraw/zinc/50/50/38/1069505038.db2.gz AHRYUCGEQZBVFC-SJORKVTESA-N 0 2 485.515 -0.869 20 30 JBEDLN [NH3+][C@@H](Cc1ccc(O[C@H](CN2CCOCC2)CS(=O)(=O)[O-])cc1)C(=O)ON1C(=O)CCC1=O ZINC001218222861 1069505027 /nfs/dbraw/zinc/50/50/27/1069505027.db2.gz AHRYUCGEQZBVFC-SJORKVTESA-N 0 2 485.515 -0.869 20 30 JBEDLN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O ZINC001227472007 1069605111 /nfs/dbraw/zinc/60/51/11/1069605111.db2.gz JFDNMVAPOGCFEQ-HTQZYQBOSA-N 0 2 450.408 -0.040 20 30 JBEDLN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O ZINC001227472008 1069605212 /nfs/dbraw/zinc/60/52/12/1069605212.db2.gz JFDNMVAPOGCFEQ-SFYZADRCSA-N 0 2 450.408 -0.040 20 30 JBEDLN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)[C@H]2Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O ZINC001227473639 1069605147 /nfs/dbraw/zinc/60/51/47/1069605147.db2.gz OIHWEESHNLTMTJ-VROVMSAKSA-N 0 2 462.419 -0.040 20 30 JBEDLN C[C@@H](Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC001227473684 1069605193 /nfs/dbraw/zinc/60/51/93/1069605193.db2.gz PQLKZLIWFGGABY-SSDOTTSWSA-N 0 2 450.408 -0.040 20 30 JBEDLN C[C@H](Oc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)NC(=O)NC1=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC001227473685 1069605070 /nfs/dbraw/zinc/60/50/70/1069605070.db2.gz PQLKZLIWFGGABY-ZETCQYMHSA-N 0 2 450.408 -0.040 20 30 JBEDLN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)NC(=O)NC3=O)[C@H]2C1 ZINC001227474405 1069605022 /nfs/dbraw/zinc/60/50/22/1069605022.db2.gz ZCYALSJKBAWWOV-CIUDSAMLSA-N 0 2 462.419 -0.040 20 30 JBEDLN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)NC(=O)NC3=O)[C@@H]2C1 ZINC001227474406 1069605131 /nfs/dbraw/zinc/60/51/31/1069605131.db2.gz ZCYALSJKBAWWOV-DJLDLDEBSA-N 0 2 462.419 -0.040 20 30 JBEDLN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)NC(=O)NC3=O)[C@H]2C1 ZINC001227474411 1069605039 /nfs/dbraw/zinc/60/50/39/1069605039.db2.gz ZCYALSJKBAWWOV-XHNCKOQMSA-N 0 2 462.419 -0.040 20 30 JBEDLN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](Oc3[nH]c(=O)[nH]c(=O)c3N=C3C(=O)NC(=O)NC3=O)[C@@H]2C1 ZINC001227474414 1069605245 /nfs/dbraw/zinc/60/52/45/1069605245.db2.gz ZCYALSJKBAWWOV-YIZRAAEISA-N 0 2 462.419 -0.040 20 30 JBEDLN N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1=O ZINC001459138514 1070837767 /nfs/dbraw/zinc/83/77/67/1070837767.db2.gz WCCMKGRUNWJBKT-UHFFFAOYSA-N 0 2 455.855 -0.266 20 30 JBEDLN C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)CC1 ZINC001627015214 1069717293 /nfs/dbraw/zinc/71/72/93/1069717293.db2.gz LOBJWASSUVOZJP-UHFFFAOYSA-N 0 2 455.519 -0.995 20 30 JBEDLN C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)CC1 ZINC001627015214 1069717278 /nfs/dbraw/zinc/71/72/78/1069717278.db2.gz LOBJWASSUVOZJP-UHFFFAOYSA-N 0 2 455.519 -0.995 20 30 JBEDLN N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1=O ZINC001652053445 1069872322 /nfs/dbraw/zinc/87/23/22/1069872322.db2.gz WESLIJVRNTUNNJ-UHFFFAOYSA-N 0 2 457.512 -0.180 20 30 JBEDLN