smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)[C@]12CC(=O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000100066742 291330214 /nfs/dbraw/zinc/33/02/14/291330214.db2.gz JTJJJLSLKZFEPJ-XNXFLARESA-N 1 0 433.468 2.350 40 30 biogenic,in-vitro IEEBRO C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1 ZINC000012483000 518252669 /nfs/dbraw/zinc/25/26/69/518252669.db2.gz MPZBBRZIMARMCY-VXKWHMMOSA-N 1 0 449.599 2.247 40 30 biogenic,in-vitro IEEBRO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000015080764 556977686 /nfs/dbraw/zinc/97/76/86/556977686.db2.gz KIEDCEYKYJTXKA-LJQANCHMSA-N 1 0 425.441 2.145 40 30 IEEBRO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000015080761 556977778 /nfs/dbraw/zinc/97/77/78/556977778.db2.gz KIEDCEYKYJTXKA-IBGZPJMESA-N 1 0 425.441 2.145 40 30 IEEBRO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000036619678 527671933 /nfs/dbraw/zinc/67/19/33/527671933.db2.gz HGGRCKTYFLTTIN-IBGZPJMESA-N 1 0 425.441 2.145 40 30 IEEBRO C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O ZINC000019549385 568854763 /nfs/dbraw/zinc/85/47/63/568854763.db2.gz PSWHWLVBRXIFIX-IBGZPJMESA-N 1 0 440.544 2.429 40 30 IEEBRO C=CCN1C(=O)[C@H]2[C@@H](CC(C)C)[NH2+][C@@]3(c4cc(Br)ccc4NC3=O)[C@@H]2C1=O ZINC000015971969 568828903 /nfs/dbraw/zinc/82/89/03/568828903.db2.gz CYWYHXSWNLSWEA-OLPIVMHESA-N 1 0 432.318 2.402 40 30 IEEBRO C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc(OC)c1O ZINC000019549383 568854724 /nfs/dbraw/zinc/85/47/24/568854724.db2.gz PSWHWLVBRXIFIX-LJQANCHMSA-N 1 0 440.544 2.429 40 30 IEEBRO C=CCN1C[C@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O ZINC000072390497 518872330 /nfs/dbraw/zinc/87/23/30/518872330.db2.gz NNYFRSALGNBGNQ-QGZVFWFLSA-N 1 0 439.535 2.341 40 30 IEEBRO C=CCS(=O)(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019016121 568853512 /nfs/dbraw/zinc/85/35/12/568853512.db2.gz VUWMNLQBJJDFHC-HNNXBMFYSA-N 1 0 434.587 2.085 40 30 IEEBRO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000015022665 556488499 /nfs/dbraw/zinc/48/84/99/556488499.db2.gz HKYURVAQELAYPI-HXUWFJFHSA-N 1 0 428.460 2.385 40 30 IEEBRO C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2CC(C)C)c2cc(Br)ccc2NC1=O ZINC000101232414 568803990 /nfs/dbraw/zinc/80/39/90/568803990.db2.gz CYWYHXSWNLSWEA-ULMVMLMRSA-N 1 0 432.318 2.402 40 30 IEEBRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3ccc(C#N)cc3)c4=O)C2)CC1 ZINC000004260320 291333045 /nfs/dbraw/zinc/33/30/45/291333045.db2.gz QMUNSAQDCZKDAN-AZUAARDMSA-N 1 0 431.540 2.486 40 30 biogenic,in-vitro IEEBRO C=CCN(c1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1)S(C)(=O)=O ZINC000216939961 568871128 /nfs/dbraw/zinc/87/11/28/568871128.db2.gz KEQZTWPBDVCDDE-UHFFFAOYSA-N 1 0 442.585 2.320 40 30 IEEBRO C=CC(C)(C)[C@@]12CC(=O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12 ZINC000100066741 291330282 /nfs/dbraw/zinc/33/02/82/291330282.db2.gz JTJJJLSLKZFEPJ-WJFVXKAHSA-N 1 0 433.468 2.350 40 30 biogenic,in-vitro IEEBRO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1 ZINC000015022661 556488450 /nfs/dbraw/zinc/48/84/50/556488450.db2.gz HKYURVAQELAYPI-FQEVSTJZSA-N 1 0 428.460 2.385 40 30 IEEBRO C=CCS(=O)(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000019555540 568854416 /nfs/dbraw/zinc/85/44/16/568854416.db2.gz ZLRQDAMOTHVNOM-HXUWFJFHSA-N 1 0 444.557 2.402 40 30 IEEBRO C=CCN1C[C@@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccccc4F)nn3C)CC2)CC1=O ZINC000072390498 518871439 /nfs/dbraw/zinc/87/14/39/518871439.db2.gz NNYFRSALGNBGNQ-KRWDZBQOSA-N 1 0 439.535 2.341 40 30 IEEBRO C=CCN(Cc1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224485015 556629556 /nfs/dbraw/zinc/62/95/56/556629556.db2.gz SMYVUHMTZMNUGQ-UHFFFAOYSA-N 1 0 431.558 2.364 40 30 IEEBRO C[C@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)[NH+]1CCCC1 ZINC000019079812 568852841 /nfs/dbraw/zinc/85/28/41/568852841.db2.gz JCFVFIUFPYPGDO-HXUWFJFHSA-N 1 0 438.572 2.209 40 30 IEEBRO CC[NH+](CC)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000036627707 569125120 /nfs/dbraw/zinc/12/51/20/569125120.db2.gz MYKQQONVBVQGKI-UHFFFAOYSA-N 1 0 447.561 2.378 40 30 IEEBRO N#Cc1cccc(C[NH+]2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)Cn2ccnc23)c1 ZINC000096243827 193943377 /nfs/dbraw/zinc/94/33/77/193943377.db2.gz IDSNDHKIZMTIJC-JOCHJYFZSA-N 1 0 442.523 2.356 40 30 IEEBRO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000036619677 527671106 /nfs/dbraw/zinc/67/11/06/527671106.db2.gz HGGRCKTYFLTTIN-LJQANCHMSA-N 1 0 425.441 2.145 40 30 IEEBRO N#Cc1cccc(C[NH+]2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)Cn2ccnc23)c1 ZINC000096243828 569387898 /nfs/dbraw/zinc/38/78/98/569387898.db2.gz IDSNDHKIZMTIJC-QFIPXVFZSA-N 1 0 442.523 2.356 40 30 IEEBRO COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N+](C)(CC(N)=O)CC3)OCO2 ZINC000001904768 556797906 /nfs/dbraw/zinc/79/79/06/556797906.db2.gz UGMRBKGFAYAQRO-TUHVGIAZSA-O 1 0 426.493 2.209 40 30 IEEBRO COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N+](C)(CC(N)=O)CC3)OCO2 ZINC000001904764 556797869 /nfs/dbraw/zinc/79/78/69/556797869.db2.gz UGMRBKGFAYAQRO-DQUNLGLBSA-O 1 0 426.493 2.209 40 30 IEEBRO C[C@@H](C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1)[NH+]1CCCC1 ZINC000019079816 568853032 /nfs/dbraw/zinc/85/30/32/568853032.db2.gz JCFVFIUFPYPGDO-FQEVSTJZSA-N 1 0 438.572 2.209 40 30 IEEBRO CC[NH+]1CCN(CCNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1 ZINC000019528202 568854458 /nfs/dbraw/zinc/85/44/58/568854458.db2.gz YSOIOLSCSOVQTQ-UHFFFAOYSA-N 1 0 428.540 2.034 40 30 IEEBRO C=CCS(=O)(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(OC)cc1)CC2 ZINC000019555537 568854470 /nfs/dbraw/zinc/85/44/70/568854470.db2.gz ZLRQDAMOTHVNOM-FQEVSTJZSA-N 1 0 444.557 2.402 40 30 IEEBRO C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000101232408 568803962 /nfs/dbraw/zinc/80/39/62/568803962.db2.gz CYWYHXSWNLSWEA-DICRZQGBSA-N 1 0 432.318 2.402 40 30 IEEBRO