smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)C[C@@H]1OC[C@@H]([NH2+]Cc2nccn2C)[C@H]1O ZINC000514288613 420358079 /nfs/dbraw/zinc/35/80/79/420358079.db2.gz JCYRIFKNEZXBQQ-MBNYWOFBSA-N 2 1 282.388 -0.020 40 0 biogenic,in-vitro CBABMP C[NH+](C)C/C=C/C(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585290440 355047792 /nfs/dbraw/zinc/04/77/92/355047792.db2.gz WHVGQHDFIPOEEG-KAZNMXOESA-N 2 1 297.399 -0.556 40 0 CBABMP C[N@H+]1CCN(C(=O)CC[NH+]2CCCC2)C[C@@H](C(N)=O)C1 ZINC000257287238 190026949 /nfs/dbraw/zinc/02/69/49/190026949.db2.gz PPDBLWWQEWCKMJ-LBPRGKRZSA-N 2 1 282.388 -0.652 40 0 CBABMP C[NH+](C)C[C@@]1(O)CCN(C(=O)[C@H]2CCC[N@@H+](C)C2)C1 ZINC000257246451 289206802 /nfs/dbraw/zinc/20/68/02/289206802.db2.gz IUEUEUMEZGRCCJ-JSGCOSHPSA-N 2 1 269.389 -0.147 40 0 CBABMP [NH3+]C[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000037230080 303393809 /nfs/dbraw/zinc/39/38/09/303393809.db2.gz ZZFPBRBQJJWPDK-QJPTWQEYSA-N 2 1 263.341 -0.413 40 0 CBABMP C[C@@H]1C[N@H+](C[C@H](O)CN2CCC[NH2+]CC2)C[C@H](C)O1 ZINC000064875859 351587022 /nfs/dbraw/zinc/58/70/22/351587022.db2.gz HJBZXKFAAKNDLH-HZSPNIEDSA-N 2 1 271.405 -0.248 40 0 CBABMP C[C@H](C(=O)N1CC[NH+](C)CC1)N1CCC[NH2+]CC1 ZINC000064875945 351587852 /nfs/dbraw/zinc/58/78/52/351587852.db2.gz IZUFBPYAESHOOY-GFCCVEGCSA-N 2 1 254.378 -0.556 40 0 CBABMP CNC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CC[N@@H+](C)C1 ZINC000585182321 355046312 /nfs/dbraw/zinc/04/63/12/355046312.db2.gz HFNKWUCGZJXLHS-GFCCVEGCSA-N 2 1 282.388 -0.878 40 0 CBABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH+](C)C)[C@@H]1O ZINC000952844667 790934380 /nfs/dbraw/zinc/93/43/80/790934380.db2.gz FOIVNPDJDNJPRG-PZWNZHSQSA-N 2 1 253.302 -0.221 40 0 biogenic,in-vitro CBABMP O=C(CC1CC[NH2+]CC1)N1CC[NH+](CCO)CC1 ZINC000002583939 351310109 /nfs/dbraw/zinc/31/01/09/351310109.db2.gz NURTURNTAJZINT-UHFFFAOYSA-N 2 1 255.362 -0.487 40 0 CBABMP C[NH+]1CCN(c2cc(N3CC[NH2+]CC3)ncn2)CC1 ZINC000217512325 352233078 /nfs/dbraw/zinc/23/30/78/352233078.db2.gz VKITZJZTDKSASF-UHFFFAOYSA-N 2 1 262.361 -0.362 40 0 CBABMP C[NH+]1CCC([NH2+]C[C@]2(CO)C[C@@H](O)[C@@H](O)C2)CC1 ZINC000107430784 186174518 /nfs/dbraw/zinc/17/45/18/186174518.db2.gz VVTOFDPELUVSDP-ITGUQSILSA-N 2 1 258.362 -0.836 40 0 biogenic,in-vitro CBABMP [NH3+]CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000205695842 352229033 /nfs/dbraw/zinc/22/90/33/352229033.db2.gz PTHRGQMBSVRVDB-RKDXNWHRSA-N 2 1 263.288 -0.752 40 0 CBABMP C[N@H+]1CCn2c(nnc2[C@@H]2CCC[NH+](CCO)C2)C1 ZINC000072367752 176382683 /nfs/dbraw/zinc/38/26/83/176382683.db2.gz VZSHSQVLHZQEHT-LLVKDONJSA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+]1CCn2c(nnc2[C@@H]2CCC[N@H+](CCO)C2)C1 ZINC000072367752 176382685 /nfs/dbraw/zinc/38/26/85/176382685.db2.gz VZSHSQVLHZQEHT-LLVKDONJSA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+]1CCn2c(nnc2[C@@H]2CCC[N@@H+](CCO)C2)C1 ZINC000072367752 176382687 /nfs/dbraw/zinc/38/26/87/176382687.db2.gz VZSHSQVLHZQEHT-LLVKDONJSA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+](C)C[C@@]1(O)CCN(C(=O)[C@@H]2CCC[N@@H+](C)C2)C1 ZINC000257246452 289206973 /nfs/dbraw/zinc/20/69/73/289206973.db2.gz IUEUEUMEZGRCCJ-OCCSQVGLSA-N 2 1 269.389 -0.147 40 0 CBABMP Cn1cc(C[N@H+]2C[C@@H]3[C@H](C2)OCCN3CC[NH+](C)C)cn1 ZINC000096054296 185075877 /nfs/dbraw/zinc/07/58/77/185075877.db2.gz JVOWQNBQLXUTRZ-CABCVRRESA-N 2 1 293.415 -0.133 40 0 CBABMP Cn1cc(C[N@@H+]2C[C@@H]3[C@H](C2)OCCN3CC[NH+](C)C)cn1 ZINC000096054296 185075878 /nfs/dbraw/zinc/07/58/78/185075878.db2.gz JVOWQNBQLXUTRZ-CABCVRRESA-N 2 1 293.415 -0.133 40 0 CBABMP CNC(=O)[C@@H]1CN(C(=O)C2CC[NH2+]CC2)CC[N@@H+](C)C1 ZINC000585182322 355046583 /nfs/dbraw/zinc/04/65/83/355046583.db2.gz HFNKWUCGZJXLHS-LBPRGKRZSA-N 2 1 282.388 -0.878 40 0 CBABMP CN(C)C(=O)C[N@H+]1CCOCC2(CC[NH2+]CC2)C1 ZINC000306138106 372967247 /nfs/dbraw/zinc/96/72/47/372967247.db2.gz RPIFWLPBWQILDY-UHFFFAOYSA-N 2 1 255.362 -0.223 40 0 CBABMP CCc1[nH+]ccn1CC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257273915 190024406 /nfs/dbraw/zinc/02/44/06/190024406.db2.gz NITQNEZLWHQTKJ-AWEZNQCLSA-N 2 1 280.372 -0.030 40 0 CBABMP CCNc1ncc(C[NH2+]CCC[NH2+]CCO)cn1 ZINC000062718426 256720808 /nfs/dbraw/zinc/72/08/08/256720808.db2.gz PMOZIAQVYLJXBP-UHFFFAOYSA-N 2 1 253.350 -0.030 40 0 CBABMP CN1CC[NH+](C[C@@H]2OC[C@H]([NH2+]C3CCCC3)[C@H]2O)CC1 ZINC000514288676 420358160 /nfs/dbraw/zinc/35/81/60/420358160.db2.gz KFXYCAFCUXBYKH-SOUVJXGZSA-N 2 1 283.416 -0.106 40 0 biogenic,in-vitro CBABMP C[NH+]1CCC(N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)CC1 ZINC000257285943 352386187 /nfs/dbraw/zinc/38/61/87/352386187.db2.gz PJMULDQADYHUBR-LLVKDONJSA-N 2 1 254.378 -0.571 40 0 CBABMP CCc1[nH+]ccn1CC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257273916 190024855 /nfs/dbraw/zinc/02/48/55/190024855.db2.gz NITQNEZLWHQTKJ-CQSZACIVSA-N 2 1 280.372 -0.030 40 0 CBABMP C[N@H+]1CCn2c(nnc2[C@H]2CCC[NH+](CCO)C2)C1 ZINC000072367753 176382189 /nfs/dbraw/zinc/38/21/89/176382189.db2.gz VZSHSQVLHZQEHT-NSHDSACASA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+]1CCn2c(nnc2[C@H]2CCC[N@H+](CCO)C2)C1 ZINC000072367753 176382192 /nfs/dbraw/zinc/38/21/92/176382192.db2.gz VZSHSQVLHZQEHT-NSHDSACASA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+]1CCn2c(nnc2[C@H]2CCC[N@@H+](CCO)C2)C1 ZINC000072367753 176382194 /nfs/dbraw/zinc/38/21/94/176382194.db2.gz VZSHSQVLHZQEHT-NSHDSACASA-N 2 1 265.361 -0.105 40 0 CBABMP C[NH+]1CCN([C@@H]2CN(C(=O)C3([NH3+])CCCC3)C[C@H]2O)CC1 ZINC000257334584 290055328 /nfs/dbraw/zinc/05/53/28/290055328.db2.gz YGOITVFTQSBPQQ-CHWSQXEVSA-N 2 1 296.415 -0.923 40 0 CBABMP COC[C@@]1(C[NH2+]C2CC[NH+](C)CC2)C[C@@H](O)[C@@H](O)C1 ZINC000107430757 186174465 /nfs/dbraw/zinc/17/44/65/186174465.db2.gz JXPUWZLWLGEYAS-WDNDVIMCSA-N 2 1 272.389 -0.181 40 0 biogenic,in-vitro CBABMP CCN1CC[NH+](C[C@H](O)CN2CCC[NH2+]CC2)CC1 ZINC000064875854 351587878 /nfs/dbraw/zinc/58/78/78/351587878.db2.gz PEXZEJYXCCADKJ-CQSZACIVSA-N 2 1 270.421 -0.720 40 0 CBABMP CNC(=O)[C@H]1CN(C(=O)CC[NH+]2CCCC2)CC[N@@H+](C)C1 ZINC000257204196 190011564 /nfs/dbraw/zinc/01/15/64/190011564.db2.gz ATLZUPTZNSSWDE-CYBMUJFWSA-N 2 1 296.415 -0.392 40 0 CBABMP CNC(=O)[C@@H]1CN(C(=O)CC[NH+]2CCCC2)CC[N@@H+](C)C1 ZINC000257204197 190011697 /nfs/dbraw/zinc/01/16/97/190011697.db2.gz ATLZUPTZNSSWDE-ZDUSSCGKSA-N 2 1 296.415 -0.392 40 0 CBABMP C[C@@H]1C[N@H+](C[C@@H](O)CN2CCC[NH2+]CC2)C[C@H](C)O1 ZINC000108362995 419482457 /nfs/dbraw/zinc/48/24/57/419482457.db2.gz HJBZXKFAAKNDLH-MJBXVCDLSA-N 2 1 271.405 -0.248 40 0 CBABMP C[C@@H](C(=O)N1CC[NH+](C)CC1)N1CCC[NH2+]CC1 ZINC000064875944 351587077 /nfs/dbraw/zinc/58/70/77/351587077.db2.gz IZUFBPYAESHOOY-LBPRGKRZSA-N 2 1 254.378 -0.556 40 0 CBABMP CCc1[nH+]ccn1CC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257234323 190017333 /nfs/dbraw/zinc/01/73/33/190017333.db2.gz GSZVPACFAVWCBZ-LLVKDONJSA-N 2 1 293.371 -0.679 40 0 CBABMP CCc1[nH+]ccn1CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257234323 190017334 /nfs/dbraw/zinc/01/73/34/190017334.db2.gz GSZVPACFAVWCBZ-LLVKDONJSA-N 2 1 293.371 -0.679 40 0 CBABMP CC[NH+](CC)C[C@@H]1OC[C@H]([NH2+]Cc2nccn2C)[C@H]1O ZINC000514288615 420357282 /nfs/dbraw/zinc/35/72/82/420357282.db2.gz JCYRIFKNEZXBQQ-SGMGOOAPSA-N 2 1 282.388 -0.020 40 0 biogenic,in-vitro CBABMP [NH3+]CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257249141 295225279 /nfs/dbraw/zinc/22/52/79/295225279.db2.gz JGYVLHXGQWNEBU-NXEZZACHSA-N 2 1 277.315 -0.362 40 0 CBABMP O=C(C1C[NH2+]C1)N1CC[NH+]([C@H]2CCSC2)CC1 ZINC000367823527 295454835 /nfs/dbraw/zinc/45/48/35/295454835.db2.gz VCHFYDXRUBDPRK-NSHDSACASA-N 2 1 255.387 -0.145 40 0 CBABMP C[NH+]1CCC(N2CC[N@@H+](C)C[C@H](C(N)=O)C2)CC1 ZINC000257285944 352386137 /nfs/dbraw/zinc/38/61/37/352386137.db2.gz PJMULDQADYHUBR-NSHDSACASA-N 2 1 254.378 -0.571 40 0 CBABMP C[N@H+](CCc1ccccc1)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000020465737 171209338 /nfs/dbraw/zinc/20/93/38/171209338.db2.gz UQDOUCURKBUDDX-CBBWQLFWSA-N 2 1 280.368 -0.391 40 0 biogenic,in-vitro CBABMP C[N@@H+](CCc1ccccc1)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000020465737 171209339 /nfs/dbraw/zinc/20/93/39/171209339.db2.gz UQDOUCURKBUDDX-CBBWQLFWSA-N 2 1 280.368 -0.391 40 0 biogenic,in-vitro CBABMP CC[N@H+]1CCO[C@@H]2CN(C(=O)C[NH+](C)C)C[C@@H]2C1 ZINC000096205899 351773461 /nfs/dbraw/zinc/77/34/61/351773461.db2.gz CNGBHLIBMATYKO-NWDGAFQWSA-N 2 1 255.362 -0.273 40 0 CBABMP COC[C@H]1C[C@@H]([NH2+]C2CC[NH+](C)CC2)[C@H](O)[C@@H]1O ZINC000225509129 352248013 /nfs/dbraw/zinc/24/80/13/352248013.db2.gz MPCFXRWRKGJJPM-JHEVNIALSA-N 2 1 258.362 -0.573 40 0 biogenic,in-vitro CBABMP C[NH+]1CCC(N2CC3(C2)C[N@@H+](C)C[C@@H]2COCCN23)CC1 ZINC000604381736 355724177 /nfs/dbraw/zinc/72/41/77/355724177.db2.gz MGFUSZXSNGUTHE-OAHLLOKOSA-N 2 1 294.443 -0.219 40 0 biogenic,in-vitro CBABMP CCc1[nH+]ccn1CC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257234324 190016710 /nfs/dbraw/zinc/01/67/10/190016710.db2.gz GSZVPACFAVWCBZ-NSHDSACASA-N 2 1 293.371 -0.679 40 0 CBABMP CCc1[nH+]ccn1CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257234324 190016711 /nfs/dbraw/zinc/01/67/11/190016711.db2.gz GSZVPACFAVWCBZ-NSHDSACASA-N 2 1 293.371 -0.679 40 0 CBABMP C[N@H+]1CCN(C(=O)CC[NH+]2CCCC2)C[C@H](C(N)=O)C1 ZINC000257287237 190027043 /nfs/dbraw/zinc/02/70/43/190027043.db2.gz PPDBLWWQEWCKMJ-GFCCVEGCSA-N 2 1 282.388 -0.652 40 0 CBABMP O=C(C1C[NH2+]C1)N1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000367823510 248753805 /nfs/dbraw/zinc/75/38/05/248753805.db2.gz VCHFYDXRUBDPRK-LLVKDONJSA-N 2 1 255.387 -0.145 40 0 CBABMP OCC[NH2+]CCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062718487 419459007 /nfs/dbraw/zinc/45/90/07/419459007.db2.gz YQOONELLQKXJHT-UHFFFAOYSA-N 2 1 295.387 -0.625 40 0 CBABMP C[NH2+][C@H]1[C@@H](C[NH2+]C2CCCCC2)O[C@@H](CO)[C@H]1O ZINC000020465672 277042513 /nfs/dbraw/zinc/04/25/13/277042513.db2.gz SYZRWJMIOVIOAQ-MROQNXINSA-N 2 1 258.362 -0.383 40 0 biogenic,in-vitro CBABMP C[NH+](C)C[C@]1(O)CCN(C(=O)[C@@H]2CCC[N@@H+](C)C2)C1 ZINC000257246453 289223324 /nfs/dbraw/zinc/22/33/24/289223324.db2.gz IUEUEUMEZGRCCJ-TZMCWYRMSA-N 2 1 269.389 -0.147 40 0 CBABMP [NH3+]CC(=O)N1CC[C@](O)(C[N@H+]2CCc3ccccc3C2)C1 ZINC000257259425 372903120 /nfs/dbraw/zinc/90/31/20/372903120.db2.gz KYHGBSJVRHKKDJ-INIZCTEOSA-N 2 1 289.379 -0.033 40 0 CBABMP CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H]([NH+](C)C)[C@H]2O)CC1 ZINC000514289400 420356288 /nfs/dbraw/zinc/35/62/88/420356288.db2.gz SCZKVYWUADCOQB-MELADBBJSA-N 2 1 285.388 -0.770 40 0 biogenic,in-vitro CBABMP CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H]([NH+](C)C)[C@H]2O)CC1 ZINC000514289400 420356298 /nfs/dbraw/zinc/35/62/98/420356298.db2.gz SCZKVYWUADCOQB-MELADBBJSA-N 2 1 285.388 -0.770 40 0 biogenic,in-vitro CBABMP C[NH+](C)C[C@]1(O)CCN(C(=O)[C@H]2CCC[N@@H+](C)C2)C1 ZINC000257246450 282143809 /nfs/dbraw/zinc/14/38/09/282143809.db2.gz IUEUEUMEZGRCCJ-GXTWGEPZSA-N 2 1 269.389 -0.147 40 0 CBABMP CCN1CC[NH+](C[C@@H](O)CN2CCC[NH2+]CC2)CC1 ZINC000064875857 351587216 /nfs/dbraw/zinc/58/72/16/351587216.db2.gz PEXZEJYXCCADKJ-AWEZNQCLSA-N 2 1 270.421 -0.720 40 0 CBABMP [NH3+]CC(=O)N1CC[C@@](O)(C[N@H+]2CCc3ccccc3C2)C1 ZINC000257259426 372902711 /nfs/dbraw/zinc/90/27/11/372902711.db2.gz KYHGBSJVRHKKDJ-MRXNPFEDSA-N 2 1 289.379 -0.033 40 0 CBABMP