smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@H](O)C[NH+]2CCOCC[NH+](CCOCC2)C[C@@H](O)C1 ZINC000004016402 181062962 /nfs/dbraw/zinc/06/29/62/181062962.db2.gz YLAOJSYSYWLDGZ-GJZGRUSLSA-N 2 2 317.430 -1.696 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@@H]2C[NH+]3CCN2CC3)CC1=O ZINC000178972998 373301316 /nfs/dbraw/zinc/30/13/16/373301316.db2.gz ORUMLBVBJHFDQC-UONOGXRCSA-N 2 2 323.441 -1.488 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@H]2C[NH+]3CCN2CC3)CC1=O ZINC000178973011 263228002 /nfs/dbraw/zinc/22/80/02/263228002.db2.gz ORUMLBVBJHFDQC-KBPBESRZSA-N 2 2 323.441 -1.488 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000375500266 263302535 /nfs/dbraw/zinc/30/25/35/263302535.db2.gz RXBMXYZVZRZHTG-DOMZBBRYSA-N 2 2 312.414 -1.149 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000375500266 263302536 /nfs/dbraw/zinc/30/25/36/263302536.db2.gz RXBMXYZVZRZHTG-DOMZBBRYSA-N 2 2 312.414 -1.149 10 0 DAAELP NS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038043180 295282380 /nfs/dbraw/zinc/28/23/80/295282380.db2.gz ZGJHSUBJNOUANF-NSHDSACASA-N 2 2 304.416 -1.393 10 0 DAAELP NS(=O)(=O)CCNC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038043180 295282382 /nfs/dbraw/zinc/28/23/82/295282382.db2.gz ZGJHSUBJNOUANF-NSHDSACASA-N 2 2 304.416 -1.393 10 0 DAAELP O=C(NCC[NH+]1CCN(c2ncccn2)CC1)[C@@H]1COCC[NH2+]1 ZINC000238094894 372869974 /nfs/dbraw/zinc/86/99/74/372869974.db2.gz PUONQMQCJQOQLA-ZDUSSCGKSA-N 2 2 320.397 -1.297 10 0 DAAELP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@](O)(Cn3ccnn3)C2)CC1 ZINC000328928420 373251887 /nfs/dbraw/zinc/25/18/87/373251887.db2.gz GNFKSUYBHCRGRP-OAHLLOKOSA-N 2 2 322.413 -1.121 10 0 DAAELP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@](O)(Cn3ccnn3)C2)CC1 ZINC000328928420 373251894 /nfs/dbraw/zinc/25/18/94/373251894.db2.gz GNFKSUYBHCRGRP-OAHLLOKOSA-N 2 2 322.413 -1.121 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1=O ZINC000174391852 373298598 /nfs/dbraw/zinc/29/85/98/373298598.db2.gz IPGODDWLPSNOPJ-OLZOCXBDSA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1=O ZINC000174391852 373298606 /nfs/dbraw/zinc/29/86/06/373298606.db2.gz IPGODDWLPSNOPJ-OLZOCXBDSA-N 2 2 312.414 -1.157 10 0 DAAELP O=C1CN(CC[NH2+]CC[NH2+]CCN2CC(=O)NC2=O)C(=O)N1 ZINC000022590263 182327411 /nfs/dbraw/zinc/32/74/11/182327411.db2.gz JWOVHUWSLSYMHT-UHFFFAOYSA-N 2 2 312.330 -2.731 10 0 DAAELP O=C(C[NH+]1CCN(c2ccccn2)CC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262376976 263251163 /nfs/dbraw/zinc/25/11/63/263251163.db2.gz WSBBWONQPAYSIQ-KGLIPLIRSA-N 2 2 319.409 -1.100 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@H]2C[NH+]3CCN2CC3)CC1=O ZINC000178973004 373301438 /nfs/dbraw/zinc/30/14/38/373301438.db2.gz ORUMLBVBJHFDQC-KGLIPLIRSA-N 2 2 323.441 -1.488 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1=O ZINC000245456045 373319225 /nfs/dbraw/zinc/31/92/25/373319225.db2.gz IPGODDWLPSNOPJ-STQMWFEESA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1=O ZINC000245456045 373319237 /nfs/dbraw/zinc/31/92/37/373319237.db2.gz IPGODDWLPSNOPJ-STQMWFEESA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CC(=O)N1Cc2c[nH+]cn2[C@@H](CNS(C)(=O)=O)C1 ZINC000248042164 257110808 /nfs/dbraw/zinc/11/08/08/257110808.db2.gz VVALRSRYWGUCNH-NSHDSACASA-N 2 2 315.399 -1.123 10 0 DAAELP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027103 571766454 /nfs/dbraw/zinc/76/64/54/571766454.db2.gz NIKBMHGRNAPJFW-DTWKUNHWSA-N 2 2 311.346 -1.888 10 0 endogenous,in-vitro DAAELP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027843 571769692 /nfs/dbraw/zinc/76/96/92/571769692.db2.gz NIKBMHGRNAPJFW-BDAKNGLRSA-N 2 2 311.346 -1.888 10 0 endogenous,in-man DAAELP O=C(NCC[NH+]1CCN(c2ncccn2)CC1)[C@H]1C[NH2+]CCO1 ZINC000188276390 372779639 /nfs/dbraw/zinc/77/96/39/372779639.db2.gz DVPCBBMFOQCEJA-CYBMUJFWSA-N 2 2 320.397 -1.297 10 0 DAAELP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040439709 183067500 /nfs/dbraw/zinc/06/75/00/183067500.db2.gz BNODVYXZAAXSHW-IUCAKERBSA-N 2 2 311.346 -1.888 10 0 endogenous,in-vitro DAAELP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000040439709 183067503 /nfs/dbraw/zinc/06/75/03/183067503.db2.gz BNODVYXZAAXSHW-IUCAKERBSA-N 2 2 311.346 -1.888 10 0 endogenous,in-vitro DAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000375500270 409646802 /nfs/dbraw/zinc/64/68/02/409646802.db2.gz RXBMXYZVZRZHTG-WFASDCNBSA-N 2 2 312.414 -1.149 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000375500270 409646806 /nfs/dbraw/zinc/64/68/06/409646806.db2.gz RXBMXYZVZRZHTG-WFASDCNBSA-N 2 2 312.414 -1.149 10 0 DAAELP O=C(C[NH+]1CCN(c2ccccn2)CC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262376979 263241480 /nfs/dbraw/zinc/24/14/80/263241480.db2.gz WSBBWONQPAYSIQ-UONOGXRCSA-N 2 2 319.409 -1.100 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000245456044 263324388 /nfs/dbraw/zinc/32/43/88/263324388.db2.gz IPGODDWLPSNOPJ-QWHCGFSZSA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CCN1C[C@@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000245456044 263324390 /nfs/dbraw/zinc/32/43/90/263324390.db2.gz IPGODDWLPSNOPJ-QWHCGFSZSA-N 2 2 312.414 -1.157 10 0 DAAELP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000004899890 181170310 /nfs/dbraw/zinc/17/03/10/181170310.db2.gz VORFWIJIZLIOII-IUCAKERBSA-N 3 2 310.362 -2.487 10 0 DAAELP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000004899890 181170313 /nfs/dbraw/zinc/17/03/13/181170313.db2.gz VORFWIJIZLIOII-IUCAKERBSA-N 3 2 310.362 -2.487 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000174391838 373298980 /nfs/dbraw/zinc/29/89/80/373298980.db2.gz IPGODDWLPSNOPJ-CHWSQXEVSA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000174391838 373298987 /nfs/dbraw/zinc/29/89/87/373298987.db2.gz IPGODDWLPSNOPJ-CHWSQXEVSA-N 2 2 312.414 -1.157 10 0 DAAELP C[NH+](C)CC(=O)N1Cc2c[nH+]cn2[C@H](CNS(C)(=O)=O)C1 ZINC000248042163 257111048 /nfs/dbraw/zinc/11/10/48/257111048.db2.gz VVALRSRYWGUCNH-LLVKDONJSA-N 2 2 315.399 -1.123 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000375500269 409650715 /nfs/dbraw/zinc/65/07/15/409650715.db2.gz RXBMXYZVZRZHTG-SWLSCSKDSA-N 2 2 312.414 -1.149 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000375500269 409650723 /nfs/dbraw/zinc/65/07/23/409650723.db2.gz RXBMXYZVZRZHTG-SWLSCSKDSA-N 2 2 312.414 -1.149 10 0 DAAELP O=C(C[NH+]1CCN(c2ccccn2)CC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262376971 263298021 /nfs/dbraw/zinc/29/80/21/263298021.db2.gz WSBBWONQPAYSIQ-KBPBESRZSA-N 2 2 319.409 -1.100 10 0 DAAELP NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027858 574415176 /nfs/dbraw/zinc/41/51/76/574415176.db2.gz NIKBMHGRNAPJFW-RKDXNWHRSA-N 2 2 311.346 -1.888 10 0 endogenous,in-vitro DAAELP O=C(N1CC[NH+](CCO)CC1)[C@@]1(N2CC[NH2+]CC2)CCOC1 ZINC000886079308 663970190 /nfs/dbraw/zinc/97/01/90/663970190.db2.gz QUJRICAVRRRKPK-OAHLLOKOSA-N 2 2 312.414 -1.813 10 0 DAAELP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@](O)(Cn3ccnn3)C2)CC1 ZINC000328928419 373252612 /nfs/dbraw/zinc/25/26/12/373252612.db2.gz GNFKSUYBHCRGRP-HNNXBMFYSA-N 2 2 322.413 -1.121 10 0 DAAELP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@](O)(Cn3ccnn3)C2)CC1 ZINC000328928419 373252617 /nfs/dbraw/zinc/25/26/17/373252617.db2.gz GNFKSUYBHCRGRP-HNNXBMFYSA-N 2 2 322.413 -1.121 10 0 DAAELP [NH3+]C[C@H]1CCC[C@H]1C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000261871827 545798224 /nfs/dbraw/zinc/79/82/24/545798224.db2.gz XYKYNZNSKVUMKD-CHWSQXEVSA-N 2 2 312.414 -1.074 10 0 DAAELP O=C(N1CC[NH+](CCO)CC1)[C@]1(N2CC[NH2+]CC2)CCOC1 ZINC000886079307 663970891 /nfs/dbraw/zinc/97/08/91/663970891.db2.gz QUJRICAVRRRKPK-HNNXBMFYSA-N 2 2 312.414 -1.813 10 0 DAAELP CN1C[C@@H](O)C[NH+]2CCOCC[NH+](CCOCC2)C[C@@H](O)C1 ZINC000004016400 181063251 /nfs/dbraw/zinc/06/32/51/181063251.db2.gz YLAOJSYSYWLDGZ-GASCZTMLSA-N 2 2 317.430 -1.696 10 0 DAAELP CN1C[C@@H](O)C[NH+]2CCOCC[NH+](CCOCC2)C[C@H](O)C1 ZINC000004016401 181063163 /nfs/dbraw/zinc/06/31/63/181063163.db2.gz YLAOJSYSYWLDGZ-HUUCEWRRSA-N 2 2 317.430 -1.696 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+]2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000375500268 409647862 /nfs/dbraw/zinc/64/78/62/409647862.db2.gz RXBMXYZVZRZHTG-IUODEOHRSA-N 2 2 312.414 -1.149 10 0 DAAELP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+]2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000375500268 409647871 /nfs/dbraw/zinc/64/78/71/409647871.db2.gz RXBMXYZVZRZHTG-IUODEOHRSA-N 2 2 312.414 -1.149 10 0 DAAELP O=C(C[NH+]1CCN(c2ccccn2)CC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262376983 263288178 /nfs/dbraw/zinc/28/81/78/263288178.db2.gz WSBBWONQPAYSIQ-ZIAGYGMSSA-N 2 2 319.409 -1.100 10 0 DAAELP C[NH+](C)CCN1C[C@H](C(=O)NC[C@@H]2C[NH+]3CCN2CC3)CC1=O ZINC000178972988 263299984 /nfs/dbraw/zinc/29/99/84/263299984.db2.gz ORUMLBVBJHFDQC-ZIAGYGMSSA-N 2 2 323.441 -1.488 10 0 DAAELP