smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CCCN3CCN(c4nccnc4Cl)CC3)c2c(=O)n(C)c1=O ZINC000000576312 132228685 /nfs/dbraw/zinc/22/86/85/132228685.db2.gz GYMCOKPXRPMEDY-UHFFFAOYSA-N 0 0 418.889 0.089 1 0 HCAFRN COc1cc(C=O)cc2c1[C@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O ZINC000001544505 536722402 /nfs/dbraw/zinc/72/24/02/536722402.db2.gz BUZDGGFWWPZBIN-MSIWLMLLSA-N 0 0 419.390 0.311 1 0 HCAFRN O=C1CN(c2ccccc2)C(=O)CN1CCN1CC(=O)N(c2ccccc2)CC1=O ZINC000001635870 132247224 /nfs/dbraw/zinc/24/72/24/132247224.db2.gz ZJZKCXQWMXYPTF-UHFFFAOYSA-N 0 0 406.442 0.737 1 0 HCAFRN CC(=O)O[C@@H]1[C@@H]2CC[C@@H]3[C@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O ZINC000003978483 560192565 /nfs/dbraw/zinc/19/25/65/560192565.db2.gz NXCYBYJXCJWMRY-AUIJVKLYSA-N 0 0 412.523 0.739 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@@H](CO)O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072053 560205054 /nfs/dbraw/zinc/20/50/54/560205054.db2.gz KASBSLTUMGOYEE-IXHQOCPLSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@@H](CO)O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072054 560205052 /nfs/dbraw/zinc/20/50/52/560205052.db2.gz KASBSLTUMGOYEE-SXWXZWARSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072056 560205074 /nfs/dbraw/zinc/20/50/74/560205074.db2.gz ZNCHNBXDOIQLBI-IXHQOCPLSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@H](CO)O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072058 560205067 /nfs/dbraw/zinc/20/50/67/560205067.db2.gz KASBSLTUMGOYEE-ATDWDLDYSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@H](CO)O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072059 560205045 /nfs/dbraw/zinc/20/50/45/560205045.db2.gz KASBSLTUMGOYEE-UCTYDHKQSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@H](O)CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072060 560205102 /nfs/dbraw/zinc/20/51/02/560205102.db2.gz ZNCHNBXDOIQLBI-SXWXZWARSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN Cc1cnc(C(=O)[C@@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2[nH]c3ccccc3c21 ZINC000006072062 560205110 /nfs/dbraw/zinc/20/51/10/560205110.db2.gz ZNCHNBXDOIQLBI-ATDWDLDYSA-N 0 0 416.430 0.412 1 0 in-vitro HCAFRN O=c1c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2occ1-c1ccc(O)cc1 ZINC000012374719 291186687 /nfs/dbraw/zinc/18/66/87/291186687.db2.gz KYQZWONCHDNPDP-YNWKUBOOSA-N 0 0 416.382 0.344 1 0 biogenic,in-vitro HCAFRN O=c1c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc2occ1-c1ccc(O)cc1 ZINC000012374720 291186683 /nfs/dbraw/zinc/18/66/83/291186683.db2.gz KYQZWONCHDNPDP-MYGYKHERSA-N 0 0 416.382 0.344 1 0 biogenic,in-vitro HCAFRN Cn1c2[nH]c(-c3ccc(OCC(=O)NC[C@@H]4CCCO4)cc3)nc2c(=O)n(C)c1=O ZINC000012406632 527118216 /nfs/dbraw/zinc/11/82/16/527118216.db2.gz RTGACEKQEJWTAB-AWEZNQCLSA-N 0 0 413.434 0.301 1 0 HCAFRN O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 ZINC000012429154 291185479 /nfs/dbraw/zinc/18/54/79/291185479.db2.gz HJBUYKZTEBZNSH-QXUZGNJXSA-N 0 0 418.398 0.277 1 0 in-man HCAFRN O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 ZINC000012429155 291185842 /nfs/dbraw/zinc/18/58/42/291185842.db2.gz HJBUYKZTEBZNSH-IJNCOMJVSA-N 0 0 418.398 0.277 1 0 in-man HCAFRN O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 ZINC000012429156 291185437 /nfs/dbraw/zinc/18/54/37/291185437.db2.gz HJBUYKZTEBZNSH-JSNNEVCYSA-N 0 0 418.398 0.277 1 0 in-man HCAFRN O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc21 ZINC000012429157 291185505 /nfs/dbraw/zinc/18/55/05/291185505.db2.gz HJBUYKZTEBZNSH-IZXGSOTDSA-N 0 0 418.398 0.277 1 0 in-man HCAFRN O=C1C[C@@H](c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000012654549 571696083 /nfs/dbraw/zinc/69/60/83/571696083.db2.gz DEMKZLAVQYISIA-KTGXUMABSA-N 0 0 418.398 0.277 1 0 endogenous,in-man HCAFRN O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000012654552 571696101 /nfs/dbraw/zinc/69/61/01/571696101.db2.gz DEMKZLAVQYISIA-XDUBPDLBSA-N 0 0 418.398 0.277 1 0 endogenous,in-man HCAFRN CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(N)c1=O ZINC000013486976 581095700 /nfs/dbraw/zinc/09/57/00/581095700.db2.gz FISCSSKDVXKLQP-UHFFFAOYSA-N 0 0 407.858 0.619 1 0 HCAFRN Cc1cc(S(=O)(=O)C2CC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489222 581093988 /nfs/dbraw/zinc/09/39/88/581093988.db2.gz YKBVOAICLHQJBM-UHFFFAOYSA-N 0 0 405.480 0.277 1 0 HCAFRN Cc1cc(S(=O)(=O)CC2CC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489223 581093902 /nfs/dbraw/zinc/09/39/02/581093902.db2.gz DFVYWLUYNUVCNI-UHFFFAOYSA-N 0 0 419.507 0.525 1 0 HCAFRN CCCN(CCc1cccc(O)c1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000013778784 581097796 /nfs/dbraw/zinc/09/77/96/581097796.db2.gz UEWWTSZFOOGNQE-CGTJXYLNSA-N 0 0 405.451 0.373 1 0 HCAFRN Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013815119 581095949 /nfs/dbraw/zinc/09/59/49/581095949.db2.gz VZCKGCMWUBEJIH-NVQRDWNXSA-N 0 0 415.450 0.422 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1ccnc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819170 581092717 /nfs/dbraw/zinc/09/27/17/581092717.db2.gz MMLSITAQXAJIKI-QYWGDWMGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1ccnc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819173 581092733 /nfs/dbraw/zinc/09/27/33/581092733.db2.gz MMLSITAQXAJIKI-CKJXQJPGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2ncccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819176 581092651 /nfs/dbraw/zinc/09/26/51/581092651.db2.gz UIBVGCZFIFUINI-QYWGDWMGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2ncccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819178 581092740 /nfs/dbraw/zinc/09/27/40/581092740.db2.gz UIBVGCZFIFUINI-CKJXQJPGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2cnccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819181 581092677 /nfs/dbraw/zinc/09/26/77/581092677.db2.gz QFKHZABETHFMHQ-QYWGDWMGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2cnccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819183 581092790 /nfs/dbraw/zinc/09/27/90/581092790.db2.gz QFKHZABETHFMHQ-CKJXQJPGSA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2cccnc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819186 581092718 /nfs/dbraw/zinc/09/27/18/581092718.db2.gz MAEZMWCQFNXHGN-GXZWQRSESA-N 0 0 415.446 0.895 1 0 HCAFRN CC(C)C[C@H](NC(=O)COc1cccc2cccnc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819189 581092645 /nfs/dbraw/zinc/09/26/45/581092645.db2.gz MAEZMWCQFNXHGN-VFCRVFHLSA-N 0 0 415.446 0.895 1 0 HCAFRN O=C1C[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000015058148 571729449 /nfs/dbraw/zinc/72/94/49/571729449.db2.gz DEMKZLAVQYISIA-ABLYLSPQSA-N 0 0 418.398 0.277 1 0 endogenous,in-man HCAFRN O=C1C[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)Oc2cc(O)ccc21 ZINC000015058149 571729533 /nfs/dbraw/zinc/72/95/33/571729533.db2.gz DEMKZLAVQYISIA-FYLZZASKSA-N 0 0 418.398 0.277 1 0 endogenous,in-man HCAFRN O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CCN(c2cnccn2)CC1 ZINC000023339675 132480568 /nfs/dbraw/zinc/48/05/68/132480568.db2.gz GNABTFVYFFGWRI-UHFFFAOYSA-N 0 0 419.493 0.370 1 0 HCAFRN CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1 ZINC000026293542 581093939 /nfs/dbraw/zinc/09/39/39/581093939.db2.gz PSVQYWPWPKKKLA-CABCVRRESA-N 0 0 423.514 0.533 1 0 HCAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3Cl)O2)c(=O)[nH]c1=O ZINC000029399967 581094076 /nfs/dbraw/zinc/09/40/76/581094076.db2.gz YAEMEOKMROVANM-ZMSDIMECSA-N 0 0 407.854 0.760 1 0 HCAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O ZINC000029402995 581094116 /nfs/dbraw/zinc/09/41/16/581094116.db2.gz QVQBQRRPEUBEQX-YQVWRLOYSA-N 0 0 401.463 0.723 1 0 HCAFRN CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3OC)O2)c(=O)[nH]c1=O ZINC000029403322 581094142 /nfs/dbraw/zinc/09/41/42/581094142.db2.gz OWYVJGNGCURSMB-YXJHDRRASA-N 0 0 403.435 0.115 1 0 HCAFRN CC(=O)O[C@@H]1[C@@H](OC(C)=O)C=C[C@H](OCCO)[C@@]1(O)COC(=O)c1ccccc1 ZINC000033829756 291173436 /nfs/dbraw/zinc/17/34/36/291173436.db2.gz NUDRMMUDHLPHOD-GNBUJSLZSA-N 0 0 408.403 0.385 1 0 biogenic,in-vitro HCAFRN CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@@]3(C)O ZINC000033831971 291173437 /nfs/dbraw/zinc/17/34/37/291173437.db2.gz NXCYBYJXCJWMRY-AOKPVCRJSA-N 0 0 412.523 0.739 1 0 biogenic,in-vitro HCAFRN CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2C[C@H](O)C(C)(C)[C@]21O)[C@H]3O ZINC000034576298 291173430 /nfs/dbraw/zinc/17/34/30/291173430.db2.gz FAQBWQCBGONEEW-VGBBEZPXSA-N 0 0 412.523 0.739 1 0 biogenic,in-vitro HCAFRN COc1ccc(CCc2cc(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 ZINC000035951604 291179512 /nfs/dbraw/zinc/17/95/12/291179512.db2.gz IELQQKDOYFODON-QMCAAQAGSA-N 0 0 420.458 0.673 1 0 biogenic,in-vitro HCAFRN O=C(O[C@H]1[C@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(O)cc1 ZINC000038232014 291185380 /nfs/dbraw/zinc/18/53/80/291185380.db2.gz GEEMIHRZTIPPGJ-GQUPQBGVSA-N 0 0 420.414 0.322 1 0 biogenic,in-vitro HCAFRN O=c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000045201959 291186860 /nfs/dbraw/zinc/18/68/60/291186860.db2.gz PIJHQWMTZXDYER-QNDFHXLGSA-N 0 0 416.382 0.344 1 0 biogenic HCAFRN Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049016669 581095961 /nfs/dbraw/zinc/09/59/61/581095961.db2.gz VZCKGCMWUBEJIH-ZIGSKRJUSA-N 0 0 415.450 0.422 1 0 HCAFRN Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N ZINC000049109415 581094018 /nfs/dbraw/zinc/09/40/18/581094018.db2.gz IDCKXHIGLKQWMM-UHFFFAOYSA-N 0 0 423.424 0.286 1 0 in-vitro HCAFRN Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000049112976 581095980 /nfs/dbraw/zinc/09/59/80/581095980.db2.gz VZCKGCMWUBEJIH-FJXLLPKBSA-N 0 0 415.450 0.422 1 0 HCAFRN Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000049112977 581095913 /nfs/dbraw/zinc/09/59/13/581095913.db2.gz VZCKGCMWUBEJIH-QBWPOKONSA-N 0 0 415.450 0.422 1 0 HCAFRN CCCCOC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 ZINC000059585794 291174267 /nfs/dbraw/zinc/17/42/67/291174267.db2.gz XTIIKSGREOOAOR-XIKSMUEASA-N 0 0 414.451 0.150 1 0 biogenic,in-vitro HCAFRN COc1ccc(-c2coc3cc(O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cc1 ZINC000059586044 291179050 /nfs/dbraw/zinc/17/90/50/291179050.db2.gz PFZXTEDLZHMKIU-YMQHIKHWSA-N 0 0 416.382 0.605 1 0 biogenic,in-vitro HCAFRN 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