smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c1 ZINC000001532667 545693968 /nfs/dbraw/zinc/69/39/68/545693968.db2.gz DAYLJWODMCOQEW-KBIXCLLPSA-O 0 2 335.229 -2.199 10 0 EAAELN NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c1 ZINC000001532667 545693965 /nfs/dbraw/zinc/69/39/65/545693965.db2.gz DAYLJWODMCOQEW-KBIXCLLPSA-O 0 2 335.229 -2.199 10 0 EAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-] ZINC000002560997 374247681 /nfs/dbraw/zinc/24/76/81/374247681.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N 0 2 341.324 -2.170 10 0 EAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000002560997 374247673 /nfs/dbraw/zinc/24/76/73/374247673.db2.gz XIKYNVKEUINBGL-IUCAKERBSA-N 0 2 341.324 -2.170 10 0 EAAELN Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C ZINC000004096380 574412193 /nfs/dbraw/zinc/41/21/93/574412193.db2.gz SXDXRJZUAJBNFL-XKSSXDPKSA-N 0 2 326.309 -2.877 10 0 endogenous,in-man EAAELN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H]([NH3+])[C@H]1O ZINC000004097312 560194624 /nfs/dbraw/zinc/19/46/24/560194624.db2.gz WIVGZDLLXCRANL-QYYRPYCUSA-N 0 2 346.240 -1.897 10 0 in-vitro EAAELN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H]([NH3+])[C@H]1O ZINC000004097312 560194622 /nfs/dbraw/zinc/19/46/22/560194622.db2.gz WIVGZDLLXCRANL-QYYRPYCUSA-N 0 2 346.240 -1.897 10 0 in-vitro EAAELN C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000005115923 201360984 /nfs/dbraw/zinc/36/09/84/201360984.db2.gz NGNCHLZYBLGYLJ-JEZHCXPESA-N 0 2 337.336 -1.695 10 0 EAAELN C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000005115923 201360980 /nfs/dbraw/zinc/36/09/80/201360980.db2.gz NGNCHLZYBLGYLJ-JEZHCXPESA-N 0 2 337.336 -1.695 10 0 EAAELN COCCn1c(C)cc(O)c(C2(O)C(=O)NC(=O)NC2=O)c1=O ZINC000009694457 211116516 /nfs/dbraw/zinc/11/65/16/211116516.db2.gz JNTDEZJOGFGEMW-UHFFFAOYSA-N 0 2 325.277 -1.938 10 0 EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1 ZINC000012503278 303345243 /nfs/dbraw/zinc/34/52/43/303345243.db2.gz DAYLJWODMCOQEW-SDNRWEOFSA-O 0 2 335.229 -2.199 10 0 EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c1 ZINC000012503278 303345240 /nfs/dbraw/zinc/34/52/40/303345240.db2.gz DAYLJWODMCOQEW-SDNRWEOFSA-O 0 2 335.229 -2.199 10 0 EAAELN O=NN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000031516522 685121234 /nfs/dbraw/zinc/12/12/34/685121234.db2.gz UPTXNWARCVQXTI-AYHFEMFVSA-N 0 2 346.296 -2.967 10 0 EAAELN O=NN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000031516522 685121233 /nfs/dbraw/zinc/12/12/33/685121233.db2.gz UPTXNWARCVQXTI-AYHFEMFVSA-N 0 2 346.296 -2.967 10 0 EAAELN COC(=O)[C@@H](CO)NC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000036816315 685197597 /nfs/dbraw/zinc/19/75/97/685197597.db2.gz BYVBSKPGZIMIAF-SSDOTTSWSA-N 0 2 337.379 -1.293 10 0 EAAELN COC(=O)[C@H](CO)NC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000036816316 685197618 /nfs/dbraw/zinc/19/76/18/685197618.db2.gz BYVBSKPGZIMIAF-ZETCQYMHSA-N 0 2 337.379 -1.293 10 0 EAAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462335 685172407 /nfs/dbraw/zinc/17/24/07/685172407.db2.gz IANIYFCZKQXVPE-BDAKNGLRSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462335 685172403 /nfs/dbraw/zinc/17/24/03/685172403.db2.gz IANIYFCZKQXVPE-BDAKNGLRSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462337 685594115 /nfs/dbraw/zinc/59/41/15/685594115.db2.gz IANIYFCZKQXVPE-RKDXNWHRSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000037462337 685594112 /nfs/dbraw/zinc/59/41/12/685594112.db2.gz IANIYFCZKQXVPE-RKDXNWHRSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462339 685594031 /nfs/dbraw/zinc/59/40/31/685594031.db2.gz IANIYFCZKQXVPE-IUCAKERBSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462339 685594023 /nfs/dbraw/zinc/59/40/23/685594023.db2.gz IANIYFCZKQXVPE-IUCAKERBSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462341 685594265 /nfs/dbraw/zinc/59/42/65/685594265.db2.gz IANIYFCZKQXVPE-DTWKUNHWSA-N 0 2 337.379 -1.488 10 0 EAAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000037462341 685594258 /nfs/dbraw/zinc/59/42/58/685594258.db2.gz IANIYFCZKQXVPE-DTWKUNHWSA-N 0 2 337.379 -1.488 10 0 EAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000039806640 686421334 /nfs/dbraw/zinc/42/13/34/686421334.db2.gz XIKYNVKEUINBGL-BDAKNGLRSA-N 0 2 341.324 -2.170 10 0 EAAELN [NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000039806642 686421365 /nfs/dbraw/zinc/42/13/65/686421365.db2.gz XIKYNVKEUINBGL-RKDXNWHRSA-N 0 2 341.324 -2.170 10 0 EAAELN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000039806649 686421352 /nfs/dbraw/zinc/42/13/52/686421352.db2.gz XIKYNVKEUINBGL-DTWKUNHWSA-N 0 2 341.324 -2.170 10 0 EAAELN C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000039830299 685122580 /nfs/dbraw/zinc/12/25/80/685122580.db2.gz SLHOOKXYTYAJGQ-XVYDVKMFSA-N 0 2 341.324 -2.172 10 0 EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]2O)c1 ZINC000040465856 213308715 /nfs/dbraw/zinc/30/87/15/213308715.db2.gz DAYLJWODMCOQEW-UYAYMFIHSA-O 0 2 335.229 -2.199 10 0 in-vitro EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]2O)c1 ZINC000040465856 213308712 /nfs/dbraw/zinc/30/87/12/213308712.db2.gz DAYLJWODMCOQEW-UYAYMFIHSA-O 0 2 335.229 -2.199 10 0 in-vitro EAAELN COC(=O)CCCS(=O)(=O)Nc1nn(C)cc1S(N)(=O)=O ZINC000049062273 685073949 /nfs/dbraw/zinc/07/39/49/685073949.db2.gz UOCLHWHORFHVDD-UHFFFAOYSA-N 0 2 340.383 -1.238 10 0 EAAELN O=C([O-])C[N@H+]1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000061145490 685125034 /nfs/dbraw/zinc/12/50/34/685125034.db2.gz VBOQXWGFLVFZQQ-SNVBAGLBSA-N 0 2 340.423 -1.404 10 0 EAAELN O=C([O-])C[N@@H+]1CCCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000061145490 685125033 /nfs/dbraw/zinc/12/50/33/685125033.db2.gz VBOQXWGFLVFZQQ-SNVBAGLBSA-N 0 2 340.423 -1.404 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000063142308 685125639 /nfs/dbraw/zinc/12/56/39/685125639.db2.gz CMYDXINKVPRCFK-QMMMGPOBSA-N 0 2 325.368 -1.631 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000063142308 685125635 /nfs/dbraw/zinc/12/56/35/685125635.db2.gz CMYDXINKVPRCFK-QMMMGPOBSA-N 0 2 325.368 -1.631 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000063142408 685125735 /nfs/dbraw/zinc/12/57/35/685125735.db2.gz CMYDXINKVPRCFK-MRVPVSSYSA-N 0 2 325.368 -1.631 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000063142408 685125730 /nfs/dbraw/zinc/12/57/30/685125730.db2.gz CMYDXINKVPRCFK-MRVPVSSYSA-N 0 2 325.368 -1.631 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000063142718 685125548 /nfs/dbraw/zinc/12/55/48/685125548.db2.gz FBHRWEJTMWEVIU-UHFFFAOYSA-N 0 2 328.412 -1.547 10 0 EAAELN CS(=O)(=O)CCS(=O)(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000063142718 685125546 /nfs/dbraw/zinc/12/55/46/685125546.db2.gz FBHRWEJTMWEVIU-UHFFFAOYSA-N 0 2 328.412 -1.547 10 0 EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]2O)c1 ZINC000077311638 303345468 /nfs/dbraw/zinc/34/54/68/303345468.db2.gz DAYLJWODMCOQEW-PKIKSRDPSA-O 0 2 335.229 -2.199 10 0 in-vitro EAAELN NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]2O)c1 ZINC000077311638 303345460 /nfs/dbraw/zinc/34/54/60/303345460.db2.gz DAYLJWODMCOQEW-PKIKSRDPSA-O 0 2 335.229 -2.199 10 0 in-vitro EAAELN Cn1c[nH+]cc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)[O-] ZINC000090695012 685179185 /nfs/dbraw/zinc/17/91/85/685179185.db2.gz GBCIQPUAKFIRCP-UWVGGRQHSA-N 0 2 337.336 -2.073 10 0 EAAELN Cn1ncc(C(N)=S)c1NS(=O)(=O)CCS(C)(=O)=O ZINC000093355451 685060924 /nfs/dbraw/zinc/06/09/24/685060924.db2.gz GSUJXTCMXYMHQU-UHFFFAOYSA-N 0 2 326.425 -1.159 10 0 EAAELN Cc1nnc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n1C ZINC000096161597 374340689 /nfs/dbraw/zinc/34/06/89/374340689.db2.gz RGUNXBQYTZELDS-ZWNOBZJWSA-N 0 2 343.409 -1.098 10 0 EAAELN Cc1nnc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)n1C ZINC000096161597 374340683 /nfs/dbraw/zinc/34/06/83/374340683.db2.gz RGUNXBQYTZELDS-ZWNOBZJWSA-N 0 2 343.409 -1.098 10 0 EAAELN CS(=O)(=O)Nc1nc(CC(=O)N2CC(=O)NC(=O)C2)cs1 ZINC000097269100 685126795 /nfs/dbraw/zinc/12/67/95/685126795.db2.gz YWRHPXOQLCPMOO-UHFFFAOYSA-N 0 2 332.363 -1.458 10 0 EAAELN Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O ZINC000100067862 571802228 /nfs/dbraw/zinc/80/22/28/571802228.db2.gz COXMGTTXHPRZBO-BBVRLYRLSA-N 0 2 328.281 -3.480 10 0 endogenous,in-man EAAELN CC(=O)Nc1c(O)nc(SCC(=O)Nc2nncs2)[nH]c1=O ZINC000104611103 685070642 /nfs/dbraw/zinc/07/06/42/685070642.db2.gz QWGBWOHNATVXSL-UHFFFAOYSA-N 0 2 342.362 -1.273 10 0 EAAELN Cn1nnc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2N)n1 ZINC000127728538 685065370 /nfs/dbraw/zinc/06/53/70/685065370.db2.gz VDOYOWOMNAFLAK-UHFFFAOYSA-N 0 2 332.367 -1.003 10 0 EAAELN NS(=O)(=O)CCN1CCN(Cc2cc(=O)n3[nH]ccc3n2)CC1 ZINC000132060509 685758444 /nfs/dbraw/zinc/75/84/44/685758444.db2.gz DCSRYPYAISUFDX-UHFFFAOYSA-N 0 2 340.409 -1.571 10 0 EAAELN [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000143649923 375253175 /nfs/dbraw/zinc/25/31/75/375253175.db2.gz WDATWWBMKVPCCA-OZRXBMAMSA-N 0 2 327.230 -2.758 10 0 EAAELN [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000143649923 375253172 /nfs/dbraw/zinc/25/31/72/375253172.db2.gz WDATWWBMKVPCCA-OZRXBMAMSA-N 0 2 327.230 -2.758 10 0 EAAELN [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)C(=O)N1 ZINC000143737915 374952035 /nfs/dbraw/zinc/95/20/35/374952035.db2.gz WDATWWBMKVPCCA-RZUNNTJFSA-N 0 2 327.230 -2.758 10 0 EAAELN [NH3+][C@@H]1CCN([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)C(=O)N1 ZINC000143737915 374952031 /nfs/dbraw/zinc/95/20/31/374952031.db2.gz WDATWWBMKVPCCA-RZUNNTJFSA-N 0 2 327.230 -2.758 10 0 EAAELN CS(=O)(=O)Nc1cnn(CC(=O)NCCN2CCOCC2)n1 ZINC000170000289 685346495 /nfs/dbraw/zinc/34/64/95/685346495.db2.gz ZFNWVBMROJJPCE-UHFFFAOYSA-N 0 2 332.386 -1.902 10 0 EAAELN CS(=O)(=O)Nc1cn(CC(=O)NCCN2CCOCC2)nn1 ZINC000170000304 685346429 /nfs/dbraw/zinc/34/64/29/685346429.db2.gz XSLYOQXBBZNFEG-UHFFFAOYSA-N 0 2 332.386 -1.902 10 0 EAAELN COC(=O)[C@@H]1CCCN1C(=O)Cn1ncc(NS(C)(=O)=O)n1 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