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)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CC(=O)N1 ZINC000003804057 201360102 /nfs/dbraw/zinc/36/01/02/201360102.db2.gz WBGUMUGCONUXFK-DCAQKATOSA-N 1 2 348.363 -2.198 10 0 investigational EAAELO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CC(=O)N1 ZINC000003804057 201360099 /nfs/dbraw/zinc/36/00/99/201360099.db2.gz WBGUMUGCONUXFK-DCAQKATOSA-N 1 2 348.363 -2.198 10 0 investigational EAAELO C[C@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000005762948 201361631 /nfs/dbraw/zinc/36/16/31/201361631.db2.gz XIAONHZTACAXQL-UJNFCWOMSA-N 1 2 336.352 -2.294 10 0 EAAELO C[C@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000005762948 201361627 /nfs/dbraw/zinc/36/16/27/201361627.db2.gz XIAONHZTACAXQL-UJNFCWOMSA-N 1 2 336.352 -2.294 10 0 EAAELO C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000005762951 685196083 /nfs/dbraw/zinc/19/60/83/685196083.db2.gz XIAONHZTACAXQL-HGNGGELXSA-N 1 2 336.352 -2.294 10 0 EAAELO C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O ZINC000005762951 685196078 /nfs/dbraw/zinc/19/60/78/685196078.db2.gz XIAONHZTACAXQL-HGNGGELXSA-N 1 2 336.352 -2.294 10 0 EAAELO COCC(=O)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)OC)[N@H+]2C ZINC000012530684 207166803 /nfs/dbraw/zinc/16/68/03/207166803.db2.gz BMVIJHNZTYNQAM-WDMOLILDSA-N 1 2 327.381 -1.014 10 0 EAAELO COCC(=O)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)OC)[N@@H+]2C ZINC000012530684 207166799 /nfs/dbraw/zinc/16/67/99/207166799.db2.gz BMVIJHNZTYNQAM-WDMOLILDSA-N 1 2 327.381 -1.014 10 0 EAAELO CC(=O)NC[C@H]1O[C@@H](CC(=O)NCC[NH+]2CCOCC2)[C@H](O)[C@@H]1O ZINC000012603920 374654083 /nfs/dbraw/zinc/65/40/83/374654083.db2.gz WSCFPNRZYWXICJ-MYZSUADSSA-N 1 2 345.396 -2.550 10 0 EAAELO NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c12 ZINC000013144115 685762780 /nfs/dbraw/zinc/76/27/80/685762780.db2.gz XZOKDXWQSCIKCM-GVYNHYCVSA-N 1 2 325.350 -1.741 10 0 EAAELO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@@H]21 ZINC000021981401 212267346 /nfs/dbraw/zinc/26/73/46/212267346.db2.gz AMFGIQFQDPLLDE-IVZWLZJFSA-N 1 2 326.357 -2.030 10 0 EAAELO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@@H]21 ZINC000021981404 202076773 /nfs/dbraw/zinc/07/67/73/202076773.db2.gz AMFGIQFQDPLLDE-LPEHRKFASA-N 1 2 326.357 -2.030 10 0 EAAELO COC(=O)/C=c1\sc2n(c1=O)CN(CC[NH+]1CCOCC1)CN=2 ZINC000023477183 685048430 /nfs/dbraw/zinc/04/84/30/685048430.db2.gz BJXRJKABEFEEHG-FLIBITNWSA-N 1 2 340.405 -1.954 10 0 EAAELO NC(=S)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000027999611 685772247 /nfs/dbraw/zinc/77/22/47/685772247.db2.gz XZOKDXWQSCIKCM-JTFADIMSSA-N 1 2 325.350 -1.741 10 0 EAAELO CCCc1nc(NC(CO)(CO)CO)nc(N2CCOCC2)[nH+]1 ZINC000033902115 521533986 /nfs/dbraw/zinc/53/39/86/521533986.db2.gz RVICANJKNJNUAQ-UHFFFAOYSA-N 1 2 327.385 -1.212 10 0 EAAELO CCCc1nc(N2CCOCC2)nc(NC(CO)(CO)CO)[nH+]1 ZINC000033902115 521533981 /nfs/dbraw/zinc/53/39/81/521533981.db2.gz RVICANJKNJNUAQ-UHFFFAOYSA-N 1 2 327.385 -1.212 10 0 EAAELO CC[NH+]1CCN(S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)CC1 ZINC000036634463 685109186 /nfs/dbraw/zinc/10/91/86/685109186.db2.gz CPUIWZDMJKBWCZ-UHFFFAOYSA-N 1 2 330.410 -1.281 10 0 EAAELO Cc1[nH]c(=O)sc1S(=O)(=O)NC1CC[NH+](CC(N)=O)CC1 ZINC000037981427 213181168 /nfs/dbraw/zinc/18/11/68/213181168.db2.gz XSBAJJSOELTABN-UHFFFAOYSA-N 1 2 334.423 -1.027 10 0 EAAELO NC(=S)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000038541181 213213465 /nfs/dbraw/zinc/21/34/65/213213465.db2.gz XZOKDXWQSCIKCM-ADVRJHOBSA-N 1 2 325.350 -1.741 10 0 EAAELO Cn1cc(S(=O)(=O)N2CC[N@H+]3CCCC[C@@H]3C2)c(=O)n(C)c1=O ZINC000045816061 374830480 /nfs/dbraw/zinc/83/04/80/374830480.db2.gz GUVRIXFMGHKBJD-LLVKDONJSA-N 1 2 342.421 -1.057 10 0 EAAELO Cn1cc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)c(=O)n(C)c1=O ZINC000045816061 374830474 /nfs/dbraw/zinc/83/04/74/374830474.db2.gz GUVRIXFMGHKBJD-LLVKDONJSA-N 1 2 342.421 -1.057 10 0 EAAELO CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(NN)[nH+]c2)CC1 ZINC000062082169 685125103 /nfs/dbraw/zinc/12/51/03/685125103.db2.gz KBNUMSSZJDEHSN-UHFFFAOYSA-N 1 2 335.411 -1.367 10 0 EAAELO C[NH+]1CCC(NS(=O)(=O)CCS(C)(=O)=O)(C(N)=S)CC1 ZINC000063143116 685125754 /nfs/dbraw/zinc/12/57/54/685125754.db2.gz KGHGRYBPZQQBFF-UHFFFAOYSA-N 1 2 343.496 -1.299 10 0 EAAELO CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@H]1[NH2+]CCNC1=O ZINC000066152725 685057769 /nfs/dbraw/zinc/05/77/69/685057769.db2.gz UIKOMSRZYQYZJD-NXEZZACHSA-N 1 2 326.353 -2.255 10 0 EAAELO CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@H]1[NH2+]CCNC1=O ZINC000066152726 685058117 /nfs/dbraw/zinc/05/81/17/685058117.db2.gz UIKOMSRZYQYZJD-ZJUUUORDSA-N 1 2 326.353 -2.255 10 0 EAAELO CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000066152727 685058002 /nfs/dbraw/zinc/05/80/02/685058002.db2.gz UIKOMSRZYQYZJD-VHSXEESVSA-N 1 2 326.353 -2.255 10 0 EAAELO CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000066152728 685058134 /nfs/dbraw/zinc/05/81/34/685058134.db2.gz UIKOMSRZYQYZJD-UWVGGRQHSA-N 1 2 326.353 -2.255 10 0 EAAELO CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@H]1[NH2+]CCNC1=O ZINC000066152733 685058083 /nfs/dbraw/zinc/05/80/83/685058083.db2.gz WYNSJLWVTUYGGT-GHMZBOCLSA-N 1 2 340.380 -1.865 10 0 EAAELO CCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@H]1[NH2+]CCNC1=O ZINC000066152734 685057832 /nfs/dbraw/zinc/05/78/32/685057832.db2.gz WYNSJLWVTUYGGT-MNOVXSKESA-N 1 2 340.380 -1.865 10 0 EAAELO CCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000066152735 685057949 /nfs/dbraw/zinc/05/79/49/685057949.db2.gz WYNSJLWVTUYGGT-WDEREUQCSA-N 1 2 340.380 -1.865 10 0 EAAELO CCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000066152736 685057808 /nfs/dbraw/zinc/05/78/08/685057808.db2.gz WYNSJLWVTUYGGT-QWRGUYRKSA-N 1 2 340.380 -1.865 10 0 EAAELO COC(=O)[C@H]([NH3+])CSCC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000069562296 685051748 /nfs/dbraw/zinc/05/17/48/685051748.db2.gz WDLUPZJXBXFFFH-SECBINFHSA-N 1 2 339.439 -1.676 10 0 EAAELO COC(=O)[C@@H]([NH3+])CSCC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000069562299 685051386 /nfs/dbraw/zinc/05/13/86/685051386.db2.gz WDLUPZJXBXFFFH-VIFPVBQESA-N 1 2 339.439 -1.676 10 0 EAAELO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@H]21 ZINC000071257059 685782225 /nfs/dbraw/zinc/78/22/25/685782225.db2.gz AMFGIQFQDPLLDE-AEJSXWLSSA-N 1 2 326.357 -2.030 10 0 EAAELO CC(C)[C@H]([NH3+])C(=O)OCCOCN1C=NC2=C([O-])NC(N)=[NH+][C@H]21 ZINC000071257060 374951553 /nfs/dbraw/zinc/95/15/53/374951553.db2.gz AMFGIQFQDPLLDE-GUBZILKMSA-N 1 2 326.357 -2.030 10 0 EAAELO Nc1[nH+]cnc2c1c(-c1cn[nH]n1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000072107667 216009361 /nfs/dbraw/zinc/00/93/61/216009361.db2.gz HWTAXOKFGJAVJF-QYVSTXNMSA-N 1 2 333.308 -1.590 10 0 EAAELO CN(C)C(=O)CN1CCN(Cc2[nH]cc[nH+]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077471352 545726651 /nfs/dbraw/zinc/72/66/51/545726651.db2.gz CPBOJOZYFPXUGL-NWDGAFQWSA-N 1 2 341.437 -1.219 10 0 EAAELO CC(=O)N1CCN(C(=O)C[N@@H+]2CCc3nn(C)c(=O)cc3C2)CC1 ZINC000078621020 686422871 /nfs/dbraw/zinc/42/28/71/686422871.db2.gz IAUFULDJURTDGV-UHFFFAOYSA-N 1 2 333.392 -1.171 10 0 EAAELO CC(=O)N1CCN(C(=O)C[N@H+]2CCc3nn(C)c(=O)cc3C2)CC1 ZINC000078621020 686422866 /nfs/dbraw/zinc/42/28/66/686422866.db2.gz IAUFULDJURTDGV-UHFFFAOYSA-N 1 2 333.392 -1.171 10 0 EAAELO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCC[C@H](C(N)=O)C1)CC2 ZINC000078621985 685061838 /nfs/dbraw/zinc/06/18/38/685061838.db2.gz JPDBZQYEEFGRFT-NSHDSACASA-N 1 2 333.392 -1.138 10 0 EAAELO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCC[C@H](C(N)=O)C1)CC2 ZINC000078621985 685061831 /nfs/dbraw/zinc/06/18/31/685061831.db2.gz JPDBZQYEEFGRFT-NSHDSACASA-N 1 2 333.392 -1.138 10 0 EAAELO Cn1nc2c(cc1=O)C[N@H+](CC(=O)N1CCC[C@@H](C(N)=O)C1)CC2 ZINC000078621988 686422924 /nfs/dbraw/zinc/42/29/24/686422924.db2.gz JPDBZQYEEFGRFT-LLVKDONJSA-N 1 2 333.392 -1.138 10 0 EAAELO Cn1nc2c(cc1=O)C[N@@H+](CC(=O)N1CCC[C@@H](C(N)=O)C1)CC2 ZINC000078621988 686422917 /nfs/dbraw/zinc/42/29/17/686422917.db2.gz JPDBZQYEEFGRFT-LLVKDONJSA-N 1 2 333.392 -1.138 10 0 EAAELO [NH3+][C@H]1C[C@@H](C(=O)[O-])N(C(=O)C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000082107073 374329650 /nfs/dbraw/zinc/32/96/50/374329650.db2.gz SDOHRVVPWCZTQJ-RYUDHWBXSA-N 1 2 334.380 -1.389 10 0 EAAELO COC(=O)c1sccc1S(=O)(=O)N1CC[NH2+]C[C@@H]1C(N)=O ZINC000088664550 685056546 /nfs/dbraw/zinc/05/65/46/685056546.db2.gz ZTWAETDQLRDADN-SSDOTTSWSA-N 1 2 333.391 -1.018 10 0 EAAELO COC(=O)c1sccc1S(=O)(=O)N1CC[NH2+]C[C@H]1C(N)=O ZINC000088664552 685066790 /nfs/dbraw/zinc/06/67/90/685066790.db2.gz ZTWAETDQLRDADN-ZETCQYMHSA-N 1 2 333.391 -1.018 10 0 EAAELO NC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000088664851 685056735 /nfs/dbraw/zinc/05/67/35/685056735.db2.gz QTRLKLWWBLMNJR-SECBINFHSA-N 1 2 325.412 -2.348 10 0 EAAELO NC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000088664853 685056852 /nfs/dbraw/zinc/05/68/52/685056852.db2.gz QTRLKLWWBLMNJR-VIFPVBQESA-N 1 2 325.412 -2.348 10 0 EAAELO CNC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089086025 685057086 /nfs/dbraw/zinc/05/70/86/685057086.db2.gz MKBIBXXCVZNARC-BDAKNGLRSA-N 1 2 325.412 -2.477 10 0 EAAELO CNC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089086026 685056996 /nfs/dbraw/zinc/05/69/96/685056996.db2.gz MKBIBXXCVZNARC-RKDXNWHRSA-N 1 2 325.412 -2.477 10 0 EAAELO CNC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000089086065 685057447 /nfs/dbraw/zinc/05/74/47/685057447.db2.gz LMFRUJNZITUKHZ-JTQLQIEISA-N 1 2 339.439 -2.087 10 0 EAAELO CNC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000089086066 685057037 /nfs/dbraw/zinc/05/70/37/685057037.db2.gz LMFRUJNZITUKHZ-SNVBAGLBSA-N 1 2 339.439 -2.087 10 0 EAAELO Cc1[nH]c(=O)sc1S(=O)(=O)N1CC[NH2+]C[C@@H]1C(=O)N(C)C ZINC000089086162 685057010 /nfs/dbraw/zinc/05/70/10/685057010.db2.gz FFCJUYACNLDDRF-MRVPVSSYSA-N 1 2 334.423 -1.204 10 0 EAAELO Cc1[nH]c(=O)sc1S(=O)(=O)N1CC[NH2+]C[C@H]1C(=O)N(C)C ZINC000089086163 685057557 /nfs/dbraw/zinc/05/75/57/685057557.db2.gz FFCJUYACNLDDRF-QMMMGPOBSA-N 1 2 334.423 -1.204 10 0 EAAELO CN(C)C(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)CCS(C)(=O)=O ZINC000089086170 685576633 /nfs/dbraw/zinc/57/66/33/685576633.db2.gz QASWQMJSZCJJLK-VIFPVBQESA-N 1 2 327.428 -2.277 10 0 EAAELO CN(C)C(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)CCS(C)(=O)=O ZINC000089086171 685576665 /nfs/dbraw/zinc/57/66/65/685576665.db2.gz QASWQMJSZCJJLK-SECBINFHSA-N 1 2 327.428 -2.277 10 0 EAAELO CN(C)C(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089086212 685057525 /nfs/dbraw/zinc/05/75/25/685057525.db2.gz TWZVEPSYXJHHNK-ZJUUUORDSA-N 1 2 339.439 -2.135 10 0 EAAELO CN(C)C(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089086213 685057637 /nfs/dbraw/zinc/05/76/37/685057637.db2.gz TWZVEPSYXJHHNK-NXEZZACHSA-N 1 2 339.439 -2.135 10 0 EAAELO CCNC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)c1sc(=O)[nH]c1C ZINC000089089701 685057591 /nfs/dbraw/zinc/05/75/91/685057591.db2.gz BKTMQHJWEZRTHQ-QMMMGPOBSA-N 1 2 334.423 -1.157 10 0 EAAELO CCNC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)c1sc(=O)[nH]c1C ZINC000089089702 685057422 /nfs/dbraw/zinc/05/74/22/685057422.db2.gz BKTMQHJWEZRTHQ-MRVPVSSYSA-N 1 2 334.423 -1.157 10 0 EAAELO CCNC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)CCS(C)(=O)=O ZINC000089089709 685057457 /nfs/dbraw/zinc/05/74/57/685057457.db2.gz LBNSSPPZCLSDMH-VIFPVBQESA-N 1 2 327.428 -2.229 10 0 EAAELO CCNC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)CCS(C)(=O)=O ZINC000089089710 685057508 /nfs/dbraw/zinc/05/75/08/685057508.db2.gz LBNSSPPZCLSDMH-SECBINFHSA-N 1 2 327.428 -2.229 10 0 EAAELO CCNC(=O)[C@@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089089751 685056976 /nfs/dbraw/zinc/05/69/76/685056976.db2.gz IXTQJEYZPFNTNY-ZJUUUORDSA-N 1 2 339.439 -2.087 10 0 EAAELO CCNC(=O)[C@H]1C[NH2+]CCN1S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000089089752 685057198 /nfs/dbraw/zinc/05/71/98/685057198.db2.gz IXTQJEYZPFNTNY-NXEZZACHSA-N 1 2 339.439 -2.087 10 0 EAAELO NC(=[NH2+])N(O)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100985673 685052924 /nfs/dbraw/zinc/05/29/24/685052924.db2.gz JHROILRGMGNIOT-CRKDRTNXSA-N 1 2 325.285 -2.473 10 0 EAAELO NC(=S)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2nc[nH+]c(N)c12 ZINC000105156849 685183816 /nfs/dbraw/zinc/18/38/16/685183816.db2.gz XZOKDXWQSCIKCM-IZRASGFBSA-N 1 2 325.350 -1.741 10 0 EAAELO C[C@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1)C(N)=O ZINC000105521945 201387868 /nfs/dbraw/zinc/38/78/68/201387868.db2.gz XIAONHZTACAXQL-FXBDTBDDSA-N 1 2 336.352 -2.294 10 0 EAAELO C[C@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC(=O)N1)C(N)=O ZINC000105521945 201387865 /nfs/dbraw/zinc/38/78/65/201387865.db2.gz XIAONHZTACAXQL-FXBDTBDDSA-N 1 2 336.352 -2.294 10 0 EAAELO C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCC(=O)N1)C(N)=O ZINC000105521950 201388651 /nfs/dbraw/zinc/38/86/51/201388651.db2.gz XIAONHZTACAXQL-SFGNSQDASA-N 1 2 336.352 -2.294 10 0 EAAELO 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