smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21 ZINC000004238431 134647363 /nfs/dbraw/zinc/64/73/63/134647363.db2.gz BFJZBGQUIPLOGF-UHFFFAOYSA-N 0 3 285.311 -0.490 1 30 CBEFHN CC[C@@H](C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385932 574417322 /nfs/dbraw/zinc/41/73/22/574417322.db2.gz VYCIVOMGDDFUSX-HTQZYQBOSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@H](C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100386974 574417750 /nfs/dbraw/zinc/41/77/50/574417750.db2.gz RGSNZCDTMPKBOP-CBAPKCEASA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC(C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385996 574417398 /nfs/dbraw/zinc/41/73/98/574417398.db2.gz NSYXUSUVQLLWEB-SSDOTTSWSA-N 0 3 273.337 -0.575 1 30 endogenous,in-vitro CBEFHN CC(C)C[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000069487278 574416013 /nfs/dbraw/zinc/41/60/13/574416013.db2.gz DGFNZZLVHBDYPA-MRVPVSSYSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@@H](C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385940 571803836 /nfs/dbraw/zinc/80/38/36/571803836.db2.gz VYCIVOMGDDFUSX-SFYZADRCSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC(C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385998 571804143 /nfs/dbraw/zinc/80/41/43/571804143.db2.gz NSYXUSUVQLLWEB-ZETCQYMHSA-N 0 3 273.337 -0.575 1 30 endogenous,in-vitro CBEFHN O=C(CCC(=O)c1cccc2[n+]1CC(=O)CC2)N[O-] ZINC000055685112 526387936 /nfs/dbraw/zinc/38/79/36/526387936.db2.gz DHFXOQXADTWRGT-UHFFFAOYSA-N 0 3 262.265 -0.032 1 30 CBEFHN O=C(CCS(=O)(=O)c1cccc2[n+]1CC(=O)CC2)N[O-] ZINC000055843810 526538623 /nfs/dbraw/zinc/53/86/23/526538623.db2.gz KAGGQEOHSJHGCG-UHFFFAOYSA-N 0 3 298.320 -0.832 1 30 CBEFHN CC(C)C[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000069487281 574416040 /nfs/dbraw/zinc/41/60/40/574416040.db2.gz DGFNZZLVHBDYPA-QMMMGPOBSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@@]1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1 ZINC000006002533 170167262 /nfs/dbraw/zinc/16/72/62/170167262.db2.gz VXMVXYLIORANTN-GFCCVEGCSA-N 0 3 262.317 -0.931 1 30 CBEFHN CC[C@]1(C)N=C(C(N)=O)c2ncn(N=C(C)C)c2N1 ZINC000006002533 170167265 /nfs/dbraw/zinc/16/72/65/170167265.db2.gz VXMVXYLIORANTN-GFCCVEGCSA-N 0 3 262.317 -0.931 1 30 CBEFHN CC(C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100388771 571810979 /nfs/dbraw/zinc/81/09/79/571810979.db2.gz VGEARZCRJTXFKO-QMMMGPOBSA-N 0 3 273.337 -0.575 1 30 endogenous,in-vitro CBEFHN CNC1CN(c2nc(N)nc3cc(C#N)cnc32)C1 ZINC000096906177 185127833 /nfs/dbraw/zinc/12/78/33/185127833.db2.gz FKEZNZQUWVVTHQ-UHFFFAOYSA-N 0 3 255.285 -0.113 1 30 CBEFHN CC[C@H](C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385936 571803798 /nfs/dbraw/zinc/80/37/98/571803798.db2.gz VYCIVOMGDDFUSX-JGVFFNPUSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC(C)CC(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385946 574417320 /nfs/dbraw/zinc/41/73/20/574417320.db2.gz ZQVMAVGOZQKHDC-QMMMGPOBSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@H](C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N ZINC000026661894 581094264 /nfs/dbraw/zinc/09/42/64/581094264.db2.gz NVFXPOLAOQFLQA-YIZRAAEISA-N 0 3 259.331 -0.534 1 30 CBEFHN N[C@@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000035275987 172096937 /nfs/dbraw/zinc/09/69/37/172096937.db2.gz RQVXYNCCMRFRRA-NWDGAFQWSA-N 0 3 292.339 -0.790 1 30 CBEFHN CC(C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100388768 574418370 /nfs/dbraw/zinc/41/83/70/574418370.db2.gz VGEARZCRJTXFKO-MRVPVSSYSA-N 0 3 273.337 -0.575 1 30 endogenous,in-vitro CBEFHN CC[C@@H](C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100386967 574417735 /nfs/dbraw/zinc/41/77/35/574417735.db2.gz RGSNZCDTMPKBOP-VXNVDRBHSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN N[C@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000035275984 172096447 /nfs/dbraw/zinc/09/64/47/172096447.db2.gz RQVXYNCCMRFRRA-RYUDHWBXSA-N 0 3 292.339 -0.790 1 30 CBEFHN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCCC1C(=O)[O-] ZINC000069486354 574415674 /nfs/dbraw/zinc/41/56/74/574415674.db2.gz NIIGCGAPJZCUPO-ZETCQYMHSA-N 0 3 271.321 -0.725 1 30 endogenous,in-vitro CBEFHN N#Cc1ccc(SC[C@@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000006535255 170211346 /nfs/dbraw/zinc/21/13/46/170211346.db2.gz JXBZKHLXEPNFQZ-YVECIDJPSA-N 0 3 280.349 -0.295 1 30 CBEFHN NC(=[NH2+])NCCC[C@@H](N)C(=O)N1CCCC1C(=O)[O-] ZINC000069486353 574415690 /nfs/dbraw/zinc/41/56/90/574415690.db2.gz NIIGCGAPJZCUPO-SSDOTTSWSA-N 0 3 271.321 -0.725 1 30 endogenous,in-vitro CBEFHN CC[C@H](C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100386969 574417742 /nfs/dbraw/zinc/41/77/42/574417742.db2.gz RGSNZCDTMPKBOP-IONNQARKSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@@H](C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N ZINC000026661889 171495458 /nfs/dbraw/zinc/49/54/58/171495458.db2.gz NVFXPOLAOQFLQA-HLTSFMKQSA-N 0 3 259.331 -0.534 1 30 CBEFHN CC[C@]1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1 ZINC000006003194 170167282 /nfs/dbraw/zinc/16/72/82/170167282.db2.gz VXMVXYLIORANTN-LBPRGKRZSA-N 0 3 262.317 -0.931 1 30 CBEFHN CC[C@@]1(C)N=C(C(N)=O)c2ncn(N=C(C)C)c2N1 ZINC000006003194 170167284 /nfs/dbraw/zinc/16/72/84/170167284.db2.gz VXMVXYLIORANTN-LBPRGKRZSA-N 0 3 262.317 -0.931 1 30 CBEFHN CC[C@@H](C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100386972 571806158 /nfs/dbraw/zinc/80/61/58/571806158.db2.gz RGSNZCDTMPKBOP-APPZFPTMSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC(C)CC(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385944 574417324 /nfs/dbraw/zinc/41/73/24/574417324.db2.gz ZQVMAVGOZQKHDC-MRVPVSSYSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000100385942 574417356 /nfs/dbraw/zinc/41/73/56/574417356.db2.gz VYCIVOMGDDFUSX-YUMQZZPRSA-N 0 3 287.364 -0.185 1 30 endogenous,in-vitro CBEFHN