smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1CC[NH+](CCO)CC1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000051210837 1072169111 /nfs/dbraw/zinc/16/91/11/1072169111.db2.gz ULOVEVIIPGDOAI-UHFFFAOYSA-N 1 1 380.464 -0.112 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCO[C@H](C(N)=O)C3)CC2)cc1 ZINC000051713915 1072575108 /nfs/dbraw/zinc/57/51/08/1072575108.db2.gz LPNBCIZGRDKBOF-KRWDZBQOSA-N 1 1 391.472 -0.287 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3CCO[C@@H](C(N)=O)C3)CC2)cc1 ZINC000051713916 1072574869 /nfs/dbraw/zinc/57/48/69/1072574869.db2.gz LPNBCIZGRDKBOF-QGZVFWFLSA-N 1 1 391.472 -0.287 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N3C[C@@H](O)C[C@H]3CO)CC2)cc1 ZINC000274967090 1072228788 /nfs/dbraw/zinc/22/87/88/1072228788.db2.gz SJQUZRGJMBHSBQ-IRXDYDNUSA-N 1 1 378.473 -0.046 20 10 GBCDMO CNS(=O)(=O)CCNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000275790506 1072420053 /nfs/dbraw/zinc/42/00/53/1072420053.db2.gz JRTICFAFSVBNGW-UHFFFAOYSA-N 1 1 399.517 -0.334 20 10 GBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@@]3(C1)NC(=O)NC3=O)cc2=O ZINC000279089670 1073644408 /nfs/dbraw/zinc/64/44/08/1073644408.db2.gz OZZQAJWPLNJCNE-KRWDZBQOSA-N 1 1 388.384 -0.214 20 10 GBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCC[C@@]3(C1)NC(=O)NC3=O)cc2=O ZINC000279089670 1073644406 /nfs/dbraw/zinc/64/44/06/1073644406.db2.gz OZZQAJWPLNJCNE-KRWDZBQOSA-N 1 1 388.384 -0.214 20 10 GBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@]3(C1)NC(=O)NC3=O)cc2=O ZINC000279089673 1073644464 /nfs/dbraw/zinc/64/44/64/1073644464.db2.gz OZZQAJWPLNJCNE-QGZVFWFLSA-N 1 1 388.384 -0.214 20 10 GBCDMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCC[C@]3(C1)NC(=O)NC3=O)cc2=O ZINC000279089673 1073644462 /nfs/dbraw/zinc/64/44/62/1073644462.db2.gz OZZQAJWPLNJCNE-QGZVFWFLSA-N 1 1 388.384 -0.214 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CN3CCOCC3=O)CC2)cc1 ZINC000279263294 1073654461 /nfs/dbraw/zinc/65/44/61/1073654461.db2.gz JLKNDOJHDKXBED-UHFFFAOYSA-N 1 1 376.457 -0.208 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC[C@@H](C(N)=O)O3)CC2)cc1 ZINC000279575944 1073675988 /nfs/dbraw/zinc/67/59/88/1073675988.db2.gz AYTUCKFGEYSJKJ-DLBZAZTESA-N 1 1 376.457 -0.034 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CC[C@H](C(N)=O)O3)CC2)cc1 ZINC000279575947 1073675897 /nfs/dbraw/zinc/67/58/97/1073675897.db2.gz AYTUCKFGEYSJKJ-IAGOWNOFSA-N 1 1 376.457 -0.034 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC[C@@H](C(N)=O)O3)CC2)cc1 ZINC000279575948 1073675929 /nfs/dbraw/zinc/67/59/29/1073675929.db2.gz AYTUCKFGEYSJKJ-IRXDYDNUSA-N 1 1 376.457 -0.034 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CC[C@H](C(N)=O)O3)CC2)cc1 ZINC000279575950 1073675879 /nfs/dbraw/zinc/67/58/79/1073675879.db2.gz AYTUCKFGEYSJKJ-SJORKVTESA-N 1 1 376.457 -0.034 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)S(N)(=O)=O)CC2)cc1 ZINC000799898582 1072427479 /nfs/dbraw/zinc/42/74/79/1072427479.db2.gz VNHYJLDLMGEMHS-AWEZNQCLSA-N 1 1 399.517 -0.207 20 10 GBCDMO CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)[NH+](C)C)cc1 ZINC000891257181 1072451840 /nfs/dbraw/zinc/45/18/40/1072451840.db2.gz FAVHLUXECUTWAK-GJZGRUSLSA-N 1 1 382.486 -0.615 20 10 GBCDMO CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)[NH+](C)C)cc1 ZINC000891257186 1072451786 /nfs/dbraw/zinc/45/17/86/1072451786.db2.gz FAVHLUXECUTWAK-LSDHHAIUSA-N 1 1 382.486 -0.615 20 10 GBCDMO C[N@H+]1C[C@H]2C(=O)NC3(CCN(C(=O)CN4C(=O)CSC4=S)CC3)[C@@H]2C1 ZINC001269897965 1072662409 /nfs/dbraw/zinc/66/24/09/1072662409.db2.gz LLVJDZMWZLZKFP-GHMZBOCLSA-N 1 1 382.511 -0.485 20 10 GBCDMO C[N@H+]1C[C@@H]2C(=O)NC3(CCN(C(=O)CN4C(=O)CSC4=S)CC3)[C@H]2C1 ZINC001269897966 1072662633 /nfs/dbraw/zinc/66/26/33/1072662633.db2.gz LLVJDZMWZLZKFP-QWRGUYRKSA-N 1 1 382.511 -0.485 20 10 GBCDMO CN(C)C(=O)C[NH+]1CC2(C1)CCN(C(=O)CN1C(=O)CSC1=S)CC2 ZINC001269898417 1072663296 /nfs/dbraw/zinc/66/32/96/1072663296.db2.gz SRIADUMDBGLVEN-UHFFFAOYSA-N 1 1 384.527 -0.141 20 10 GBCDMO COc1ccc(N2CC[NH+](CCNC(=O)N(C)CCS(N)(=O)=O)CC2)cc1 ZINC001630452025 1070871198 /nfs/dbraw/zinc/87/11/98/1070871198.db2.gz UMLIRLMATPLADZ-UHFFFAOYSA-N 1 1 399.517 -0.253 20 10 GBCDMO O=C(NCC[N@@H+]1CC[C@H](O)C1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001636796901 1071101151 /nfs/dbraw/zinc/10/11/51/1071101151.db2.gz SNBFDGJVJALKAP-KRWDZBQOSA-N 1 1 396.513 -0.213 20 10 GBCDMO O=C(C[N@H+]1CC[C@@H](O)[C@@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449294 1071335734 /nfs/dbraw/zinc/33/57/34/1071335734.db2.gz GDUJMSLYAJFXFN-CRAIPNDOSA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@@H+]1CC[C@@H](O)[C@@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449294 1071335716 /nfs/dbraw/zinc/33/57/16/1071335716.db2.gz GDUJMSLYAJFXFN-CRAIPNDOSA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@H+]1CC[C@@H](O)[C@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449295 1071335807 /nfs/dbraw/zinc/33/58/07/1071335807.db2.gz GDUJMSLYAJFXFN-MAUKXSAKSA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@@H+]1CC[C@@H](O)[C@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449295 1071335797 /nfs/dbraw/zinc/33/57/97/1071335797.db2.gz GDUJMSLYAJFXFN-MAUKXSAKSA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@H+]1CC[C@H](O)[C@@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449296 1071335346 /nfs/dbraw/zinc/33/53/46/1071335346.db2.gz GDUJMSLYAJFXFN-QAPCUYQASA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@@H+]1CC[C@H](O)[C@@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449296 1071335332 /nfs/dbraw/zinc/33/53/32/1071335332.db2.gz GDUJMSLYAJFXFN-QAPCUYQASA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@H+]1CC[C@H](O)[C@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449297 1071335239 /nfs/dbraw/zinc/33/52/39/1071335239.db2.gz GDUJMSLYAJFXFN-YJBOKZPZSA-N 1 1 381.448 -0.046 20 10 GBCDMO O=C(C[N@@H+]1CC[C@H](O)[C@H](CO)C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC001643449297 1071335224 /nfs/dbraw/zinc/33/52/24/1071335224.db2.gz GDUJMSLYAJFXFN-YJBOKZPZSA-N 1 1 381.448 -0.046 20 10 GBCDMO CN(CC(=O)N1CC[NH+](C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC001648051143 1071466658 /nfs/dbraw/zinc/46/66/58/1071466658.db2.gz ROHUZZCNDCVIIW-UHFFFAOYSA-N 1 1 384.458 -0.390 20 10 GBCDMO