smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)c1ccc(-n2cccc2C=NNc2ccccc2)cc1 ZINC000408844930 257226236 /nfs/dbraw/zinc/22/62/36/257226236.db2.gz DMDXBGHBGDQXNZ-HMMYKYKNSA-N 1 2 304.397 3.989 40 30 DHEBLO O=[N+]([O-])c1ccc(NC=CC=[NH+]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104235627 257232470 /nfs/dbraw/zinc/23/24/70/257232470.db2.gz PDBPJXFXDXAUIZ-OXSUPGHNSA-N 1 2 312.285 3.831 40 30 DHEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc3ccccc3[nH]2)cc1 ZINC000004864201 181165377 /nfs/dbraw/zinc/16/53/77/181165377.db2.gz USKKYSQAEHTQLC-CPNJWEJPSA-N 1 2 307.401 3.855 40 30 DHEBLO CCN(CC)c1ccc(C=[NH+][N-]c2[nH]c3ccccc3[nH+]2)cc1 ZINC000004864201 181165379 /nfs/dbraw/zinc/16/53/79/181165379.db2.gz USKKYSQAEHTQLC-CPNJWEJPSA-N 1 2 307.401 3.855 40 30 DHEBLO COc1ccc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)cn1 ZINC000408853985 257226372 /nfs/dbraw/zinc/22/63/72/257226372.db2.gz VAIBRLRATDCBLX-ZHZULCJRSA-N 1 2 320.396 3.698 40 30 DHEBLO COc1ccc(/C=N/CCC/[NH+]=C/c2ccc(OC)cc2)cc1 ZINC000018006497 523438261 /nfs/dbraw/zinc/43/82/61/523438261.db2.gz FPYTXUWVDOUMLZ-OZNQKUEASA-N 1 2 310.397 3.632 40 30 DHEBLO O=C1/C(=C\c2ccc(F)cc2)C[NH2+]C/C1=C/c1ccc(F)cc1 ZINC000016958913 182066760 /nfs/dbraw/zinc/06/67/60/182066760.db2.gz ASJBYMPCFLKDGD-VULZFCBJSA-N 1 2 311.331 3.604 40 30 DHEBLO Cc1ccc(/C=C2\C[NH2+]C/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000017195925 182079538 /nfs/dbraw/zinc/07/95/38/182079538.db2.gz PKCYYPHSCUSQDK-UHWBUFEVSA-N 1 2 303.405 3.943 40 30 DHEBLO O=[N+]([O-])c1ccc(NC=CC=[NH+]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104235622 257232554 /nfs/dbraw/zinc/23/25/54/257232554.db2.gz PDBPJXFXDXAUIZ-DXWZUOJGSA-N 1 2 312.285 3.831 40 30 DHEBLO Nc1[nH+]c2ccccc2n1/N=C/c1ccc(Cl)cc1Cl ZINC000000266128 563234513 /nfs/dbraw/zinc/23/45/13/563234513.db2.gz GLLFLYQNXXACBP-QGMBQPNBSA-N 1 2 305.168 3.808 40 30 DHEBLO O=C(/C=C\c1ccccc1)C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000031623891 527657775 /nfs/dbraw/zinc/65/77/75/527657775.db2.gz YFPFQFKTAUHLTR-AXUYNXDZSA-N 1 2 321.420 3.733 40 30 DHEBLO CCO[C@@H](C)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1 ZINC000104058730 563561901 /nfs/dbraw/zinc/56/19/01/563561901.db2.gz PVLVHWSOCAHYNA-QLQGKAAISA-N 1 2 310.401 3.977 40 30 DHEBLO COc1ccc(/C=N\CCC/[NH+]=C\c2ccc(OC)cc2)cc1 ZINC000104387879 563564305 /nfs/dbraw/zinc/56/43/05/563564305.db2.gz FPYTXUWVDOUMLZ-SIBCGJTDSA-N 1 2 310.397 3.632 40 30 DHEBLO Cc1ccc(C(=O)CN2CCS/C2=[NH+]/Cc2ccccc2)cc1 ZINC000016739967 563910862 /nfs/dbraw/zinc/91/08/62/563910862.db2.gz UXTZVAUKNLZRRI-FMQUCBEESA-N 1 2 324.449 3.783 40 30 DHEBLO C(=[NH+]Nc1ccc2ccccc2n1)c1ccc(N2CCCC2)o1 ZINC000059138179 257217319 /nfs/dbraw/zinc/21/73/19/257217319.db2.gz MYFXFWGACZIUPJ-CPNJWEJPSA-N 1 2 306.369 3.874 40 30 DHEBLO O=[N+]([O-])c1ccc(NC=CC=[NH+]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018061694 182091481 /nfs/dbraw/zinc/09/14/81/182091481.db2.gz PDBPJXFXDXAUIZ-LTKPBTSUSA-N 1 2 312.285 3.831 40 30 DHEBLO Cc1cccc(/C=[NH+]/CCCNc2ccc([N+](=O)[O-])cc2)c1O ZINC000006401528 524153535 /nfs/dbraw/zinc/15/35/35/524153535.db2.gz YMSFTMIZQLOSOO-LDADJPATSA-N 1 2 313.357 3.530 40 30 DHEBLO C(=[NH+][N-]c1[nH]c2ccccc2[nH+]1)c1ccc(N2CCCCC2)o1 ZINC000060684833 563923394 /nfs/dbraw/zinc/92/33/94/563923394.db2.gz XYBBRYHLKMZXTQ-LDADJPATSA-N 1 2 309.373 3.592 40 30 DHEBLO CCOC(=O)c1c(-c2cccs2)csc1/[NH+]=C/N(C)C ZINC000015227388 181992657 /nfs/dbraw/zinc/99/26/57/181992657.db2.gz SXQJXSKSPQVFLE-OQLLNIDSSA-N 1 2 308.428 3.875 40 30 DHEBLO CCO[C@@H](C)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1 ZINC000018145980 520247262 /nfs/dbraw/zinc/24/72/62/520247262.db2.gz PVLVHWSOCAHYNA-ZOOFTDQASA-N 1 2 310.401 3.977 40 30 DHEBLO C=CCNc1ncc(-c2[nH]cc[nH+]2)c(-c2ccc(Cl)cc2)n1 ZINC000012219388 563838181 /nfs/dbraw/zinc/83/81/81/563838181.db2.gz RQUKTCAVXQGMBG-UHFFFAOYSA-N 1 2 311.776 3.785 40 30 DHEBLO O=[N+]([O-])c1ccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)o1 ZINC000005163805 181212373 /nfs/dbraw/zinc/21/23/73/181212373.db2.gz CSWFEWOOMWPWKL-CAOOACKPSA-N 1 2 316.704 3.835 40 30 DHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)cc2)cc1 ZINC000036477523 182826538 /nfs/dbraw/zinc/82/65/38/182826538.db2.gz PXWGVJUYFWVCNP-AQTBWJFISA-N 1 2 310.357 3.641 40 30 DHEBLO CC[NH+](CC)c1ccc(NN=C(C#N)C(=O)c2ccccc2)cc1 ZINC000016678530 520912804 /nfs/dbraw/zinc/91/28/04/520912804.db2.gz QIKYOBVWXATLBB-RELWKKBWSA-N 1 2 320.396 3.707 40 30 DHEBLO CCOC(=O)c1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1 ZINC000000195766 563413429 /nfs/dbraw/zinc/41/34/29/563413429.db2.gz AIFKCAZLZXYWIQ-UHFFFAOYSA-N 1 2 322.408 3.866 40 30 DHEBLO [NH2+]=C(NN=Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000017419095 563415008 /nfs/dbraw/zinc/41/50/08/563415008.db2.gz VPGSABWVZQAAAR-NVMNQCDNSA-N 1 2 307.184 3.754 40 30 DHEBLO CCO[C@@H](C)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1 ZINC000104058734 563562168 /nfs/dbraw/zinc/56/21/68/563562168.db2.gz PVLVHWSOCAHYNA-JGDPZWNKSA-N 1 2 310.401 3.977 40 30 DHEBLO CCCCCCCCCCC=C1C(=O)C(=O)CC([NH2+]C)C1=O ZINC000106803392 563565877 /nfs/dbraw/zinc/56/58/77/563565877.db2.gz SWVVHASYMTZFOO-UHFFFAOYSA-N 1 2 307.434 3.975 40 30 biogenic,in-vitro DHEBLO O=C(C=CNc1cc[nH+]cc1)c1ccc(Br)cc1 ZINC000032100171 563441158 /nfs/dbraw/zinc/44/11/58/563441158.db2.gz XQALVKFCXGAMIB-JXMROGBWSA-N 1 2 303.159 3.653 40 30 DHEBLO CCN(CC)c1ccc(/C=[NH+]\Oc2ncnc3ccccc32)cc1 ZINC000012411722 563772945 /nfs/dbraw/zinc/77/29/45/563772945.db2.gz RUXPOBGQZUWORH-XKZIYDEJSA-N 1 2 320.396 3.889 40 30 DHEBLO CCO[C@@H](C)C(=CN=Nc1ccccc1)[NH2+]Nc1ccccc1 ZINC000017355128 520247057 /nfs/dbraw/zinc/24/70/57/520247057.db2.gz PVLVHWSOCAHYNA-NAGWASMGSA-N 1 2 310.401 3.977 40 30 DHEBLO Cc1cc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCC1 ZINC000035189684 526096365 /nfs/dbraw/zinc/09/63/65/526096365.db2.gz CECGCGKFMSEYMG-UYRXBGFRSA-N 1 2 324.384 3.949 40 30 DHEBLO O=C(/C=C/c1ccccc1)C[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000017289665 182080952 /nfs/dbraw/zinc/08/09/52/182080952.db2.gz YFPFQFKTAUHLTR-RJRNSMGGSA-N 1 2 321.420 3.733 40 30 DHEBLO Cc1cc(N2CCCC2)ccc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000016282063 563411320 /nfs/dbraw/zinc/41/13/20/563411320.db2.gz DCWOTAZIZNOMTF-CPNJWEJPSA-N 1 2 324.384 3.949 40 30 DHEBLO CCc1ccc(-c2nn(-c3ccccc3)cc2/C=[NH+]/CCO)cc1 ZINC000072238896 191081559 /nfs/dbraw/zinc/08/15/59/191081559.db2.gz XSIYQQWTHGSJGY-KGENOOAVSA-N 1 2 319.408 3.513 40 30 DHEBLO O=C(/C=C/c1ccccc1)C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000017289667 182081115 /nfs/dbraw/zinc/08/11/15/182081115.db2.gz YFPFQFKTAUHLTR-VIOKTNGOSA-N 1 2 321.420 3.733 40 30 DHEBLO Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1 ZINC000004963136 256517572 /nfs/dbraw/zinc/51/75/72/256517572.db2.gz XUWXFPUSCUUNPR-UHFFFAOYSA-O 1 2 311.382 3.899 40 30 DHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(O)cc2)cc1 ZINC000408854388 257226296 /nfs/dbraw/zinc/22/62/96/257226296.db2.gz DONRVKUMOWXGFR-XSFVSMFZSA-N 1 2 305.381 4.000 40 30 DHEBLO CC(C)(C)Nc1nc(Nc2ccccc2C#N)cc(C2CC2)[nH+]1 ZINC000328958458 563959671 /nfs/dbraw/zinc/95/96/71/563959671.db2.gz AOTDQLQHHZXBBJ-UHFFFAOYSA-N 1 2 307.401 4.180 40 30 DHEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc3ccccc3n2C)cc1 ZINC000005072019 181201163 /nfs/dbraw/zinc/20/11/63/181201163.db2.gz GUVQXIGCDKKNLP-XSFVSMFZSA-N 1 2 321.428 3.866 40 30 DHEBLO CCCCCCCCOc1ccc(C2=[NH+]CCCN2)c(O)c1 ZINC000100932089 563554867 /nfs/dbraw/zinc/55/48/67/563554867.db2.gz CGAQQQOTXDGBLQ-UHFFFAOYSA-N 1 2 304.434 3.871 40 30 DHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2cccc(O)c2)cc1 ZINC000408955080 257225583 /nfs/dbraw/zinc/22/55/83/257225583.db2.gz VXNQOSAFJPJOJA-ZHZULCJRSA-N 1 2 305.381 4.000 40 30 DHEBLO CC(C)/[NH+]=C(/CC1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000100086662 332207256 /nfs/dbraw/zinc/20/72/56/332207256.db2.gz ZFOTTWDJUCEGNQ-UZYVYHOESA-N 1 2 305.377 3.970 40 30 DHEBLO O=C1/C(=C/c2ccc(F)cc2)C[NH2+]C/C1=C/c1ccc(F)cc1 ZINC000001650106 563289344 /nfs/dbraw/zinc/28/93/44/563289344.db2.gz ASJBYMPCFLKDGD-CKOAPEAFSA-N 1 2 311.331 3.604 40 30 DHEBLO O=C1/C(=C/c2ccc(F)cc2)C[NH2+]C/C1=C\c1ccc(F)cc1 ZINC000027654108 563525603 /nfs/dbraw/zinc/52/56/03/563525603.db2.gz ASJBYMPCFLKDGD-KAVGSWPWSA-N 1 2 311.331 3.604 40 30 in-vivo DHEBLO Oc1ccc2oc3c(c2c1/C=N/CCCn1cc[nH+]c1)CCCC3 ZINC000006694565 526356169 /nfs/dbraw/zinc/35/61/69/526356169.db2.gz HPYLDZKLXZBBKG-UDWIEESQSA-N 1 2 323.396 3.723 40 30 DHEBLO O=C(/C=C\c1ccccc1)C[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000031623894 527657608 /nfs/dbraw/zinc/65/76/08/527657608.db2.gz YFPFQFKTAUHLTR-GMGKOPGTSA-N 1 2 321.420 3.733 40 30 DHEBLO COc1ccc(/C=N/CCC/[NH+]=C\c2ccc(OC)cc2)cc1 ZINC000104387885 563564348 /nfs/dbraw/zinc/56/43/48/563564348.db2.gz FPYTXUWVDOUMLZ-TVGQLCNQSA-N 1 2 310.397 3.632 40 30 DHEBLO COc1ccc(/C=[NH+]/CCC/N=C\c2ccc(OC)cc2)cc1 ZINC000104387885 563564350 /nfs/dbraw/zinc/56/43/50/563564350.db2.gz FPYTXUWVDOUMLZ-TVGQLCNQSA-N 1 2 310.397 3.632 40 30 DHEBLO CN(C)c1[nH+]cccc1NC(=O)c1csc(C(C)(C)C)n1 ZINC000330435722 563772489 /nfs/dbraw/zinc/77/24/89/563772489.db2.gz MCTVQUKKSSTLTQ-UHFFFAOYSA-N 1 2 304.419 3.538 40 30 DHEBLO [NH2+]=C(NN=Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000006535160 181351262 /nfs/dbraw/zinc/35/12/62/181351262.db2.gz VPGSABWVZQAAAR-GIJQJNRQSA-N 1 2 307.184 3.563 40 30 DHEBLO C=CCc1c(C)[nH+]c(C)nc1Nc1ccc(C(=O)OCC)cc1 ZINC000040556502 183102207 /nfs/dbraw/zinc/10/22/07/183102207.db2.gz WUUVJXRCGNRQAS-UHFFFAOYSA-N 1 2 311.385 3.742 40 30 DHEBLO CN(C)c1oc(C=[NH+]Nc2ccccc2)cc1Br ZINC000408858623 257226043 /nfs/dbraw/zinc/22/60/43/257226043.db2.gz ZOKNNJDSVHXSDY-OQLLNIDSSA-N 1 2 308.179 3.554 40 30 DHEBLO O=[N+]([O-])c1ccc(NC=CC=[NH+]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104235615 257232485 /nfs/dbraw/zinc/23/24/85/257232485.db2.gz PDBPJXFXDXAUIZ-FANHHMOYSA-N 1 2 312.285 3.831 40 30 DHEBLO CC(=O)Nc1ccc(Nc2cc(C3CC3)[nH+]c(NC3CC3)n2)cc1 ZINC000328961426 563959959 /nfs/dbraw/zinc/95/99/59/563959959.db2.gz BCPNCWLBEFJRHA-UHFFFAOYSA-N 1 2 323.400 4.280 40 30 DHEBLO Clc1ccccc1C[NH+]1CCN(/N=C/c2cccs2)CC1 ZINC000019419399 182122431 /nfs/dbraw/zinc/12/24/31/182122431.db2.gz RMTMEFAGGJWCQP-LDADJPATSA-N 1 2 319.861 3.553 40 30 DHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\c2ccccc2O)cc1 ZINC000408949312 257225143 /nfs/dbraw/zinc/22/51/43/257225143.db2.gz AUXBEJXBSXHLMA-ZHZULCJRSA-N 1 2 305.381 4.000 40 30 DHEBLO C=CCn1c(-c2ccccc2)nn(C[NH+](CC)CC)c1=S ZINC000034581516 563770184 /nfs/dbraw/zinc/77/01/84/563770184.db2.gz HBGIAUDGINMPEJ-UHFFFAOYSA-N 1 2 302.447 3.566 40 30 DHEBLO Cc1ccc(NC(=[NH2+])Nc2nc(C)c3cc(C)ccc3n2)cc1 ZINC000059383100 563771846 /nfs/dbraw/zinc/77/18/46/563771846.db2.gz LGUGQIIFMOGVHF-UHFFFAOYSA-N 1 2 305.385 3.613 40 30 DHEBLO Clc1ccccc1C[NH+]1CCN(/N=C\c2cccs2)CC1 ZINC000019419397 182122693 /nfs/dbraw/zinc/12/26/93/182122693.db2.gz RMTMEFAGGJWCQP-PDGQHHTCSA-N 1 2 319.861 3.553 40 30 DHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCCC3)o2)cc1 ZINC000408913576 257226269 /nfs/dbraw/zinc/22/62/69/257226269.db2.gz VNZNTNGMUDIVCR-ATVHPVEESA-N 1 2 314.345 3.624 40 30 DHEBLO CC[NH+](CC)c1c(N)cc(C#N)n1Cc1cccc2ccccc21 ZINC000225864331 563606982 /nfs/dbraw/zinc/60/69/82/563606982.db2.gz ZWJYSGOOQMJDOM-UHFFFAOYSA-N 1 2 318.424 3.990 40 30 DHEBLO CN1CCCCC/C1=[NH+]/c1ccc(Br)cc1C#N ZINC000100514434 563877564 /nfs/dbraw/zinc/87/75/64/563877564.db2.gz NDEBTOXLDVZYGZ-VKAVYKQESA-N 1 2 306.207 3.857 40 30 DHEBLO N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCC2)cc1F ZINC000408596167 257229194 /nfs/dbraw/zinc/22/91/94/257229194.db2.gz PVPFQIUXRCKZTH-LPYMAVHISA-N 1 2 323.371 3.848 40 30 DHEBLO Oc1ccccc1/C=N/CCCCC/[NH+]=C/c1ccccc1O ZINC000003187008 331479354 /nfs/dbraw/zinc/47/93/54/331479354.db2.gz JDTPWGFQNPGGKT-OZNQKUEASA-N 1 2 310.397 3.806 40 30 DHEBLO COC(=O)[C@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)C(C)C ZINC000021989270 182302516 /nfs/dbraw/zinc/30/25/16/182302516.db2.gz ZQHINOUCNQKQEV-LJQANCHMSA-N 1 2 322.408 3.512 40 30 DHEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc3ccccc3[nH]2)cc1 ZINC000028627916 563432409 /nfs/dbraw/zinc/43/24/09/563432409.db2.gz USKKYSQAEHTQLC-UYRXBGFRSA-N 1 2 307.401 3.855 40 30 DHEBLO CCN(CC)c1ccc(C=[NH+][N-]c2[nH]c3ccccc3[nH+]2)cc1 ZINC000028627916 563432412 /nfs/dbraw/zinc/43/24/12/563432412.db2.gz USKKYSQAEHTQLC-UYRXBGFRSA-N 1 2 307.401 3.855 40 30 DHEBLO CC(C)(C)Nc1nc(Nc2cccc(C#N)c2)cc(C2CC2)[nH+]1 ZINC000329034352 563959695 /nfs/dbraw/zinc/95/96/95/563959695.db2.gz QYLCSJLYGAPLRO-UHFFFAOYSA-N 1 2 307.401 4.180 40 30 DHEBLO CCNc1nc(Nc2ccc(NC(C)=O)cc2)cc(C2CC2)[nH+]1 ZINC000329040800 563960033 /nfs/dbraw/zinc/96/00/33/563960033.db2.gz SFTRXQAFSRIMPN-UHFFFAOYSA-N 1 2 311.389 4.137 40 30 DHEBLO