smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(OCCn2cc[nH+]c2)cc1 ZINC000029218590 343137289 /nfs/dbraw/zinc/13/72/89/343137289.db2.gz AFRDTKWHTKFULR-UHFFFAOYSA-N 1 2 203.245 1.544 50 10 BDCALO Cc1nnc(C[N@@H+](C)Cc2ccccc2O)o1 ZINC000111236093 383843294 /nfs/dbraw/zinc/84/32/94/383843294.db2.gz KAAXCVMRTPCTET-UHFFFAOYSA-N 1 2 233.271 1.716 50 10 BDCALO Cc1nnc(C[N@H+](C)Cc2ccccc2O)o1 ZINC000111236093 383843301 /nfs/dbraw/zinc/84/33/01/383843301.db2.gz KAAXCVMRTPCTET-UHFFFAOYSA-N 1 2 233.271 1.716 50 10 BDCALO C[C@@H]1CN(c2ccc([NH3+])cc2)C[C@H](C)O1 ZINC000012410556 132321450 /nfs/dbraw/zinc/32/14/50/132321450.db2.gz SMOGUURTGJUNNJ-AOOOYVTPSA-N 1 2 206.289 1.882 50 10 BDCALO Cc1nc2c(ccc(O)c2C[NH+]2CCOCC2)[nH]1 ZINC000031809622 180064309 /nfs/dbraw/zinc/06/43/09/180064309.db2.gz NASWQTZQJWQZLD-UHFFFAOYSA-N 1 2 247.298 1.409 50 10 BDCALO CC(=O)N1CCC[N@@H+](c2ccc(N)cc2)CC1 ZINC000020270764 342979602 /nfs/dbraw/zinc/97/96/02/342979602.db2.gz NAGIUNDJXZEGFW-UHFFFAOYSA-N 1 2 233.315 1.327 50 10 BDCALO CC(=O)N1CCC[N@H+](c2ccc(N)cc2)CC1 ZINC000020270764 342979605 /nfs/dbraw/zinc/97/96/05/342979605.db2.gz NAGIUNDJXZEGFW-UHFFFAOYSA-N 1 2 233.315 1.327 50 10 BDCALO CCC1([NH2+]C)C(=O)c2ccccc2C1=O ZINC000019885249 384552426 /nfs/dbraw/zinc/55/24/26/384552426.db2.gz LDYGJOOHMBDCHE-UHFFFAOYSA-N 1 2 203.241 1.434 50 10 BDCALO C[C@H](O)C[N@H+](C)Cc1cccc(Cl)c1O ZINC000130740934 411437793 /nfs/dbraw/zinc/43/77/93/411437793.db2.gz IGURAORCGKOJCX-QMMMGPOBSA-N 1 2 229.707 1.858 50 10 BDCALO C[C@H](O)C[N@@H+](C)Cc1cccc(Cl)c1O ZINC000130740934 411437795 /nfs/dbraw/zinc/43/77/95/411437795.db2.gz IGURAORCGKOJCX-QMMMGPOBSA-N 1 2 229.707 1.858 50 10 BDCALO C[NH+]1CCN(Cc2ccccc2O)CC1 ZINC000019359484 173090554 /nfs/dbraw/zinc/09/05/54/173090554.db2.gz OBHRMGXZZMKBMC-UHFFFAOYSA-N 1 2 206.289 1.140 50 10 BDCALO O=C(C[NH+]1CCCC1)c1ccc(O)c(O)c1 ZINC000002018254 359743596 /nfs/dbraw/zinc/74/35/96/359743596.db2.gz KSZQAZXCZAHBPB-UHFFFAOYSA-N 1 2 221.256 1.376 50 10 BDCALO CN1CC[NH+](Cc2ccc(Cl)cc2O)CC1 ZINC000258239602 173088861 /nfs/dbraw/zinc/08/88/61/173088861.db2.gz ZOVMOKHUPAZNGJ-UHFFFAOYSA-N 1 2 240.734 1.793 50 10 BDCALO Cc1cc(=O)oc2c1cc(O)c(O)c2C[NH+](C)C ZINC000038172080 343372290 /nfs/dbraw/zinc/37/22/90/343372290.db2.gz QKMPYRYPPNUYAZ-UHFFFAOYSA-N 1 2 249.266 1.574 50 10 BDCALO CCC[NH2+]Cc1c(O)ccc2ccc(=O)oc21 ZINC000140388729 711940557 /nfs/dbraw/zinc/94/05/57/711940557.db2.gz KTQVGUUJMJATLP-UHFFFAOYSA-N 1 2 233.267 1.998 50 10 BDCALO C1=C([NH+]2CCOCC2)Cc2ccccc21 ZINC000055116643 188178041 /nfs/dbraw/zinc/17/80/41/188178041.db2.gz CUPIANNSPOAEQQ-UHFFFAOYSA-N 1 2 201.269 1.916 50 10 BDCALO CC(=O)c1ccc(O)c(C[NH+](C)C)c1O ZINC000019851131 384544029 /nfs/dbraw/zinc/54/40/29/384544029.db2.gz IUUBPSBZCWWBRA-UHFFFAOYSA-N 1 2 209.245 1.362 50 10 BDCALO c1cc(N2CCOCC2)cc2c1[NH2+]CC2 ZINC000026894667 132333749 /nfs/dbraw/zinc/33/37/49/132333749.db2.gz TYCOEKCFYZRMAZ-UHFFFAOYSA-N 1 2 204.273 1.491 50 10 BDCALO C[C@@H]1CC(=O)N[NH+]=C1c1ccc(N)cc1 ZINC000005141586 176049853 /nfs/dbraw/zinc/04/98/53/176049853.db2.gz GDMRFHZLKNYRRO-SSDOTTSWSA-N 1 2 203.245 1.129 50 10 world BDCALO Cn1ncc2c1nc[nH+]c2Nc1ccc(N)cc1 ZINC000005345635 384112191 /nfs/dbraw/zinc/11/21/91/384112191.db2.gz WBTOFJPCNNGLFM-UHFFFAOYSA-N 1 2 240.270 1.689 50 10 BDCALO C[C@H]1CN(c2ccc([NH3+])cc2)C[C@H](C)O1 ZINC000000152780 132312770 /nfs/dbraw/zinc/31/27/70/132312770.db2.gz SMOGUURTGJUNNJ-UWVGGRQHSA-N 1 2 206.289 1.882 50 10 BDCALO C[C@@H]1CN(c2ccc([NH3+])cc2)C[C@@H](C)O1 ZINC000000152777 132312920 /nfs/dbraw/zinc/31/29/20/132312920.db2.gz SMOGUURTGJUNNJ-NXEZZACHSA-N 1 2 206.289 1.882 50 10 BDCALO Cn1cc(C[N@H+](C)Cc2ccccc2O)nn1 ZINC000761679471 585418192 /nfs/dbraw/zinc/41/81/92/585418192.db2.gz CRCRMLVZHTXRQT-UHFFFAOYSA-N 1 2 232.287 1.153 50 10 BDCALO Cn1cc(C[N@@H+](C)Cc2ccccc2O)nn1 ZINC000761679471 585418193 /nfs/dbraw/zinc/41/81/93/585418193.db2.gz CRCRMLVZHTXRQT-UHFFFAOYSA-N 1 2 232.287 1.153 50 10 BDCALO COC1CC[NH+](c2ccc(N)cc2)CC1 ZINC000020267244 536758203 /nfs/dbraw/zinc/75/82/03/536758203.db2.gz KDSGFDGTUWELFP-UHFFFAOYSA-N 1 2 206.289 1.884 50 10 BDCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+](C)C ZINC000000140907 344564514 /nfs/dbraw/zinc/56/45/14/344564514.db2.gz MCRZGRPWUSQQLP-UHFFFAOYSA-N 1 2 233.267 1.869 50 10 BDCALO COC(=O)[C@@H]([NH2+]Cc1ccccc1O)C(C)C ZINC000034751641 356367905 /nfs/dbraw/zinc/36/79/05/356367905.db2.gz LMYFKQMULAOCNF-LBPRGKRZSA-N 1 2 237.299 1.679 50 10 BDCALO C[C@@H](O)C[N@H+](C)Cc1cccc(Cl)c1O ZINC000130741136 411437285 /nfs/dbraw/zinc/43/72/85/411437285.db2.gz IGURAORCGKOJCX-MRVPVSSYSA-N 1 2 229.707 1.858 50 10 BDCALO C[C@@H](O)C[N@@H+](C)Cc1cccc(Cl)c1O ZINC000130741136 411437288 /nfs/dbraw/zinc/43/72/88/411437288.db2.gz IGURAORCGKOJCX-MRVPVSSYSA-N 1 2 229.707 1.858 50 10 BDCALO Nc1[nH+]cccc1OCc1cccnc1 ZINC000026516970 384876205 /nfs/dbraw/zinc/87/62/05/384876205.db2.gz CWTABSBJOPRRCO-UHFFFAOYSA-N 1 2 201.229 1.638 50 10 BDCALO COc1cccc(C[N@H+](C)Cc2ncc[nH]2)c1O ZINC000065409946 175255068 /nfs/dbraw/zinc/25/50/68/175255068.db2.gz YEACYIJFVHKAHO-UHFFFAOYSA-N 1 2 247.298 1.756 50 10 BDCALO COc1cccc(C[N@@H+](C)Cc2ncc[nH]2)c1O ZINC000065409946 175255070 /nfs/dbraw/zinc/25/50/70/175255070.db2.gz YEACYIJFVHKAHO-UHFFFAOYSA-N 1 2 247.298 1.756 50 10 BDCALO COC(=O)C[NH2+]Cc1cc(Cl)ccc1O ZINC000090225644 384036713 /nfs/dbraw/zinc/03/67/13/384036713.db2.gz KXCYZXQCZALVFW-UHFFFAOYSA-N 1 2 229.663 1.308 50 10 BDCALO CN1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000154404438 173086019 /nfs/dbraw/zinc/08/60/19/173086019.db2.gz YUOBQFSHPYZTJB-UHFFFAOYSA-N 1 2 240.734 1.793 50 10 BDCALO Nc1[nH+]cccc1OCc1ccncc1 ZINC000026516968 384876603 /nfs/dbraw/zinc/87/66/03/384876603.db2.gz RFQHCARUUPPPKT-UHFFFAOYSA-N 1 2 201.229 1.638 50 10 BDCALO OCCN1CC[NH+](C2=Cc3ccccc3C2)CC1 ZINC000019594489 183073815 /nfs/dbraw/zinc/07/38/15/183073815.db2.gz ILRYFKLATVUPSX-UHFFFAOYSA-N 1 2 244.338 1.194 50 10 BDCALO Oc1ccc(F)cc1C[NH+]1CCOCC1 ZINC000138988455 183274477 /nfs/dbraw/zinc/27/44/77/183274477.db2.gz BGESHHOKSIOPOK-UHFFFAOYSA-N 1 2 211.236 1.364 50 10 BDCALO C[C@H]1CC(=O)N[NH+]=C1c1ccc(N)cc1 ZINC000005141769 177063073 /nfs/dbraw/zinc/06/30/73/177063073.db2.gz GDMRFHZLKNYRRO-ZETCQYMHSA-N 1 2 203.245 1.129 50 10 BDCALO COc1cc(C=O)cc(C[NH+](C)C)c1O ZINC000020218659 342977565 /nfs/dbraw/zinc/97/75/65/342977565.db2.gz VKEQLWUOIPAOPW-UHFFFAOYSA-N 1 2 209.245 1.275 50 10 BDCALO COc1cccc(C[NH2+]CC(F)F)c1O ZINC000012395600 175263512 /nfs/dbraw/zinc/26/35/12/175263512.db2.gz ADKRHSYGOCAFPO-UHFFFAOYSA-N 1 2 217.215 1.756 50 10 BDCALO CC(=O)c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000019229956 384513662 /nfs/dbraw/zinc/51/36/62/384513662.db2.gz KIONGQRFDUEFMS-UHFFFAOYSA-N 1 2 235.283 1.427 50 10 BDCALO Oc1cccc(Cl)c1C[NH+]1CCOCC1 ZINC000154515552 183293034 /nfs/dbraw/zinc/29/30/34/183293034.db2.gz UVEJNGCSTPQXEQ-UHFFFAOYSA-N 1 2 227.691 1.878 50 10 BDCALO Oc1ccc(Cl)cc1C[NH+]1CCOCC1 ZINC000031614458 183273983 /nfs/dbraw/zinc/27/39/83/183273983.db2.gz OWHKKIREZBPVEK-UHFFFAOYSA-N 1 2 227.691 1.878 50 10 BDCALO