smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@H]1C=CC=CN1/C(=[NH+]\c1ccccc1)c1ccccc1 ZINC000017285476 567875452 /nfs/dbraw/zinc/87/54/52/567875452.db2.gz FWCAZHXBGVHHGU-IDYLYPCZSA-N 1 2 285.350 4.043 40 30 CIEBLO CCOc1ccc(C=Nc2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000001233245 567836472 /nfs/dbraw/zinc/83/64/72/567836472.db2.gz BEFMDCNQYXELIB-WOJGMQOQSA-N 1 2 279.343 4.021 40 30 CIEBLO CC(=O)Nc1ccc(/[NH+]=C/C=C/c2ccccc2)cc1 ZINC000001703337 567842126 /nfs/dbraw/zinc/84/21/26/567842126.db2.gz VBVIHTXIAIZPPN-XKKIXLAPSA-N 1 2 264.328 4.061 40 30 CIEBLO COc1ccc(C/[NH+]=C/c2c(C)n(C)c3ccccc23)cc1 ZINC000059679076 262391313 /nfs/dbraw/zinc/39/13/13/262391313.db2.gz ILOPVUMZZZXDKG-DEDYPNTBSA-N 1 2 292.382 4.114 40 30 CIEBLO Cc1cc(C)n(/C(=[NH+]\c2ccc(C)cc2)c2ccccc2)n1 ZINC000101556904 566878130 /nfs/dbraw/zinc/87/81/30/566878130.db2.gz PYOSQEGOVUFDNP-VXPUYCOJSA-N 1 2 289.382 4.435 40 30 CIEBLO C[C@@H]1C[C@H](/[NH+]=C\c2ccc3c(c2)OCO3)CC(C)(C)C1 ZINC000104359731 567916697 /nfs/dbraw/zinc/91/66/97/567916697.db2.gz RSQLGKTUFLHEOF-OYVKMAIOSA-N 1 2 273.376 4.049 40 30 CIEBLO CC(=NNc1cc[nH+]c2cc(Cl)ccc12)c1ccc[nH]1 ZINC000057410439 570388746 /nfs/dbraw/zinc/38/87/46/570388746.db2.gz PTUVFCAWOKUPSY-VXLYETTFSA-N 1 2 284.750 4.052 40 30 CIEBLO CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1/[NH+]=C\c1ccccc1O ZINC000004976447 170047793 /nfs/dbraw/zinc/04/77/93/170047793.db2.gz JSVJFQPVXUXWLF-FJHWIZDISA-N 1 2 257.377 4.026 40 30 CIEBLO Oc1c(/C=[NH+]/Cc2ccccc2)ccc2ccccc21 ZINC000032101672 567885400 /nfs/dbraw/zinc/88/54/00/567885400.db2.gz LKKOLEYISGZYLZ-CPNJWEJPSA-N 1 2 261.324 4.165 40 30 CIEBLO CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1/[NH+]=C/c1ccccc1O ZINC000104076363 567915864 /nfs/dbraw/zinc/91/58/64/567915864.db2.gz JSVJFQPVXUXWLF-SFIKZYSNSA-N 1 2 257.377 4.026 40 30 CIEBLO Cc1ccc(C/[NH+]=C/c2ccc3ccccc3c2O)cc1 ZINC000100248568 533729616 /nfs/dbraw/zinc/72/96/16/533729616.db2.gz JXJKTFXTPSOUMM-DEDYPNTBSA-N 1 2 275.351 4.473 40 30 CIEBLO CN1c2ccccc2C=C/C1=C\C=[NH+]c1ccccc1 ZINC000584905967 567891920 /nfs/dbraw/zinc/89/19/20/567891920.db2.gz VKAYIEVWCWYMCO-FOKBBALGSA-N 1 2 260.340 4.436 40 30 CIEBLO N#C[C@H]1C=CC=CN1/C(=[NH+]/c1ccccc1)c1ccccc1 ZINC000100437668 567913199 /nfs/dbraw/zinc/91/31/99/567913199.db2.gz FWCAZHXBGVHHGU-BWVDKLOVSA-N 1 2 285.350 4.043 40 30 CIEBLO CCOC(=O)c1ccc(/[NH+]=C/N(CC)c2ccccc2)cc1 ZINC000016678285 567933924 /nfs/dbraw/zinc/93/39/24/567933924.db2.gz LTGPEBRDBMFYBR-XMHGGMMESA-N 1 2 296.370 4.050 40 30 CIEBLO Cc1cc(C)n(/C(=[NH+]\c2ccccc2)c2ccccc2)n1 ZINC000005697908 170130195 /nfs/dbraw/zinc/13/01/95/170130195.db2.gz SQWDNYWELKNHIG-HNENSFHCSA-N 1 2 275.355 4.127 40 30 CIEBLO CCOC(=O)c1ccc([NH+]=CN(CC)c2ccccc2)cc1 ZINC000254309041 566835124 /nfs/dbraw/zinc/83/51/24/566835124.db2.gz LTGPEBRDBMFYBR-UHFFFAOYSA-N 1 2 296.370 4.050 40 30 CIEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccccc2)cc1 ZINC000000565860 567833650 /nfs/dbraw/zinc/83/36/50/567833650.db2.gz IOVWLFKTFLEXRN-HMMYKYKNSA-N 1 2 289.382 4.294 40 30 CIEBLO CC(C)(C)c1ccc(C=[NH+]Nc2ccccc2)cc1 ZINC000016323060 567872435 /nfs/dbraw/zinc/87/24/35/567872435.db2.gz ANVGXHIPALMMHB-QGOAFFKASA-N 1 2 252.361 4.430 40 30 CIEBLO O=C(C=C1NC=[NH+]c2ccccc21)c1cccc(Cl)c1 ZINC000018090935 567876665 /nfs/dbraw/zinc/87/66/65/567876665.db2.gz KOUDMMBWASBBDW-DHDCSXOGSA-N 1 2 282.730 4.018 40 30 CIEBLO C=CCc1cc(/C=[NH+]/Cc2ccccc2)cc(OCC)c1O ZINC000059302293 567956365 /nfs/dbraw/zinc/95/63/65/567956365.db2.gz WXDOSDBWVMHOOG-XSFVSMFZSA-N 1 2 295.382 4.139 40 30 CIEBLO [NH2+]=C(Nc1ccccc1Cl)c1ccccc1Cl ZINC000006226757 170183902 /nfs/dbraw/zinc/18/39/02/170183902.db2.gz BJDIRMXHDZKEAE-UHFFFAOYSA-N 1 2 265.143 4.030 40 30 CIEBLO CC(=O)Nc1ccc(/[NH+]=C/C=C\c2ccccc2)cc1 ZINC000017424856 567875712 /nfs/dbraw/zinc/87/57/12/567875712.db2.gz VBVIHTXIAIZPPN-OCXBCZNUSA-N 1 2 264.328 4.061 40 30 CIEBLO CN1c2ccccc2C=C/C1=C/C=[NH+]c1ccccc1 ZINC000584905968 567892179 /nfs/dbraw/zinc/89/21/79/567892179.db2.gz VKAYIEVWCWYMCO-OWMXDWKISA-N 1 2 260.340 4.436 40 30 CIEBLO COc1ccc(-n2cccc2/C=[NH+]\C2CCCCC2)cc1 ZINC000408950038 567933660 /nfs/dbraw/zinc/93/36/60/567933660.db2.gz DESOVNZEXHSAPB-RGEXLXHISA-N 1 2 282.387 4.238 40 30 CIEBLO CN1CCC/C1=[NH+]\c1cc(C(F)(F)F)ccc1Cl ZINC000255189646 570323249 /nfs/dbraw/zinc/32/32/49/570323249.db2.gz RGBNMCCGJYVJAB-GZTJUZNOSA-N 1 2 276.689 4.114 40 30 CIEBLO Oc1c(/C=[NH+]\Cc2ccccc2)ccc2ccccc21 ZINC000100248561 230391619 /nfs/dbraw/zinc/39/16/19/230391619.db2.gz LKKOLEYISGZYLZ-UYRXBGFRSA-N 1 2 261.324 4.165 40 30 CIEBLO CC(=O)Nc1ccc(/[NH+]=C\C=C\c2ccccc2)cc1 ZINC000008649649 170343804 /nfs/dbraw/zinc/34/38/04/170343804.db2.gz VBVIHTXIAIZPPN-LKKZCKFMSA-N 1 2 264.328 4.061 40 30 CIEBLO CCCCCCCCCCCCN1C(=O)N[N+](C)(C)C1=O ZINC000104187165 567916416 /nfs/dbraw/zinc/91/64/16/567916416.db2.gz WODZYNDOKZMJFU-UHFFFAOYSA-O 1 2 298.451 4.044 40 30 CIEBLO O=C(C=C1NC=[NH+]c2ccccc21)c1cccc(Cl)c1 ZINC000104243389 567916596 /nfs/dbraw/zinc/91/65/96/567916596.db2.gz KOUDMMBWASBBDW-OQLLNIDSSA-N 1 2 282.730 4.018 40 30 CIEBLO C[C@@H]1C[C@H](/[NH+]=C/c2ccc3c(c2)OCO3)CC(C)(C)C1 ZINC000104359737 567916778 /nfs/dbraw/zinc/91/67/78/567916778.db2.gz RSQLGKTUFLHEOF-DFGDDMDISA-N 1 2 273.376 4.049 40 30 CIEBLO CC1=Nc2ccccc2C1=[NH+]Nc1ccc(Cl)cc1 ZINC000013305526 567118486 /nfs/dbraw/zinc/11/84/86/567118486.db2.gz SIASKVBSQJMLDG-XDJHFCHBSA-N 1 2 269.735 4.262 40 30 CIEBLO Cc1ccc(C/[NH+]=C/c2c(O)ccc3ccccc32)cc1 ZINC000032101513 567885659 /nfs/dbraw/zinc/88/56/59/567885659.db2.gz OGWZJSMNRSYXCM-DEDYPNTBSA-N 1 2 275.351 4.473 40 30 CIEBLO N#C[C@@H]1C=CC=CN1/C(=[NH+]/c1ccccc1)c1ccccc1 ZINC000100437671 567913196 /nfs/dbraw/zinc/91/31/96/567913196.db2.gz FWCAZHXBGVHHGU-LDSGZGKSSA-N 1 2 285.350 4.043 40 30 CIEBLO C(=[NH+]/Cc1ccccc1)\c1cccn1-c1ccccc1 ZINC000408853888 567933091 /nfs/dbraw/zinc/93/30/91/567933091.db2.gz ZEPDNDDFFPWHAE-XDJHFCHBSA-N 1 2 260.340 4.096 40 30 CIEBLO CC1=Nc2ccccc2C1=[NH+]Nc1cc(C)ccc1C ZINC000005603564 170118614 /nfs/dbraw/zinc/11/86/14/170118614.db2.gz KHERCTBCQPDLIL-JZJYNLBNSA-N 1 2 263.344 4.226 40 30 CIEBLO C[C@H]1C[C@H](/[NH+]=C\c2ccc3c(c2)OCO3)CC(C)(C)C1 ZINC000104359741 567916842 /nfs/dbraw/zinc/91/68/42/567916842.db2.gz RSQLGKTUFLHEOF-XDNFDDDSSA-N 1 2 273.376 4.049 40 30 CIEBLO C[C@H]1C[C@H](/[NH+]=C/c2ccc3c(c2)OCO3)CC(C)(C)C1 ZINC000104359745 567916848 /nfs/dbraw/zinc/91/68/48/567916848.db2.gz RSQLGKTUFLHEOF-KCELOSIBSA-N 1 2 273.376 4.049 40 30 CIEBLO CCc1ccc(C(=O)C=CNc2ccc([NH+](C)C)cc2)cc1 ZINC000409095462 567934179 /nfs/dbraw/zinc/93/41/79/567934179.db2.gz CPYCXGIBURNYNN-BUHFOSPRSA-N 1 2 294.398 4.124 40 30 CIEBLO COc1ccccc1/C=[NH+]/C12CC3CC(CC(C3)C1)C2 ZINC000017746473 230371999 /nfs/dbraw/zinc/37/19/99/230371999.db2.gz MYAKFRXXXJBNJU-XDHOZWIPSA-N 1 2 269.388 4.083 40 30 CIEBLO Cc1ccc(C/[NH+]=C\c2c(O)ccc3ccccc32)cc1 ZINC000100248319 533729002 /nfs/dbraw/zinc/72/90/02/533729002.db2.gz OGWZJSMNRSYXCM-MOSHPQCFSA-N 1 2 275.351 4.473 40 30 CIEBLO Clc1ccc2c(NN=Cc3cccs3)cc[nH+]c2c1 ZINC000005616484 170120379 /nfs/dbraw/zinc/12/03/79/170120379.db2.gz FCVCFHUYRQGYGU-RQZCQDPDSA-N 1 2 287.775 4.396 40 30 CIEBLO Fc1cccc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)c1 ZINC000018212097 567876989 /nfs/dbraw/zinc/87/69/89/567876989.db2.gz SBYXKPMABCQSKG-YBFXNURJSA-N 1 2 257.352 4.213 40 30 CIEBLO COc1ccc(C/[NH+]=C\c2cccn2-c2ccccc2)cc1 ZINC000408855870 533422315 /nfs/dbraw/zinc/42/23/15/533422315.db2.gz GESGVIFFNIGYOV-HKWRFOASSA-N 1 2 290.366 4.105 40 30 CIEBLO N#C[C@@H]1C=CC=CN1/C(=[NH+]\c1ccccc1)c1ccccc1 ZINC000017285470 567875293 /nfs/dbraw/zinc/87/52/93/567875293.db2.gz FWCAZHXBGVHHGU-GRNWLOBZSA-N 1 2 285.350 4.043 40 30 CIEBLO C=CCc1cc(/C=[NH+]\C2CCCCC2)cc(OCC)c1O ZINC000408820441 567933206 /nfs/dbraw/zinc/93/32/06/567933206.db2.gz XTPDVVXEECUYPM-UYRXBGFRSA-N 1 2 287.403 4.271 40 30 CIEBLO CSC1=C(c2ccc(C)s2)/C(=[NH+]\C(C)C)C1 ZINC000104859866 186028454 /nfs/dbraw/zinc/02/84/54/186028454.db2.gz UJTXGIOBHJWVJA-UVTDQMKNSA-N 1 2 251.420 4.384 40 30 CIEBLO Cc1c(/C=[NH+]\Cc2ccccc2)c2ccccc2n1C ZINC000408857250 567933036 /nfs/dbraw/zinc/93/30/36/567933036.db2.gz NLHLRVBWYZEBAN-UYRXBGFRSA-N 1 2 262.356 4.106 40 30 CIEBLO CN(C)c1ccc(-n2cccc2/C=[NH+]\C2CCCCC2)cc1 ZINC000408953996 567933496 /nfs/dbraw/zinc/93/34/96/567933496.db2.gz RIVUCUIWPJPYQA-HKWRFOASSA-N 1 2 295.430 4.295 40 30 CIEBLO CCCCCCc1[nH+]c2ccccc2n1CCC#N ZINC000004575316 169985549 /nfs/dbraw/zinc/98/55/49/169985549.db2.gz OCEKYUJEMXEEBJ-UHFFFAOYSA-N 1 2 255.365 4.073 40 30 CIEBLO COc1ccc(-n2cccc2/C=[NH+]/Cc2ccccc2)cc1 ZINC000144228206 567948305 /nfs/dbraw/zinc/94/83/05/567948305.db2.gz GMSBXDZLJSXULI-HMMYKYKNSA-N 1 2 290.366 4.105 40 30 CIEBLO Fc1cccc(C=NNc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000006422946 170200187 /nfs/dbraw/zinc/20/01/87/170200187.db2.gz FSVWKJLMIVYAOI-KEBDBYFISA-N 1 2 299.736 4.473 40 30 CIEBLO CC(=O)Nc1ccc(/[NH+]=C\C=C/c2ccccc2)cc1 ZINC000104087851 567915938 /nfs/dbraw/zinc/91/59/38/567915938.db2.gz VBVIHTXIAIZPPN-OVOKOABASA-N 1 2 264.328 4.061 40 30 CIEBLO