smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCNCC2)cc1 157604 536704337 /nfs/dbraw/zinc/70/43/37/536704337.db2.gz MRDGZSKYFPGAKP-UHFFFAOYSA-N 0 3 192.262 1.105 50 10 in-vitro ADCAHN CN1CCN(c2ccc(N)cc2)CC1 166196 132178400 /nfs/dbraw/zinc/17/84/00/132178400.db2.gz MOZNZNKHRXRLLF-UHFFFAOYSA-N 0 3 191.278 1.021 50 10 ADCAHN C[C@H]1NCCc2cc(O)c(O)cc21 4262577 342989667 /nfs/dbraw/zinc/98/96/67/342989667.db2.gz IBRKLUSXDYATLG-ZCFIWIBFSA-N 0 3 179.219 1.305 50 10 endogenous,in-man ADCAHN CCC[NH2+]Cc1ccccc1[O-] 19519526 343057665 /nfs/dbraw/zinc/05/76/65/343057665.db2.gz NUHMTAQXBQRVOI-UHFFFAOYSA-N 0 3 165.236 1.892 50 10 in-vitro ADCAHN CN(C)CC[NH2+]Cc1ccccc1[O-] 19831492 343061282 /nfs/dbraw/zinc/06/12/82/343061282.db2.gz MKJWJYZYPVDSKG-UHFFFAOYSA-N 0 3 194.278 1.043 50 10 ADCAHN Cc1cccc(C[NH3+])c1[O-] 78100683 343581913 /nfs/dbraw/zinc/58/19/13/343581913.db2.gz ADVAECBMTXWMNM-UHFFFAOYSA-N 0 3 137.182 1.159 50 10 ADCAHN CC[NH2+]Cc1cc(F)ccc1[O-] 82724524 167274445 /nfs/dbraw/zinc/27/44/45/167274445.db2.gz DJQOHANZBIQNAC-UHFFFAOYSA-N 0 3 169.199 1.641 50 10 ADCAHN CC[NH2+]Cc1cccc(OC)c1[O-] 11920612 167276759 /nfs/dbraw/zinc/27/67/59/167276759.db2.gz ZUGOJLRKNXANHB-UHFFFAOYSA-N 0 3 181.235 1.510 50 10 ADCAHN CC[NH2+]Cc1ccccc1[O-] 19426232 167278300 /nfs/dbraw/zinc/27/83/00/167278300.db2.gz HYQSZSSNBPVQMW-UHFFFAOYSA-N 0 3 151.209 1.502 50 10 in-vitro ADCAHN C[NH+](C)Cc1cc(F)ccc1[O-] 2529907 167845441 /nfs/dbraw/zinc/84/54/41/167845441.db2.gz NEGVGBPSCVOSAI-UHFFFAOYSA-N 0 3 169.199 1.593 50 10 in-vitro ADCAHN C[NH2+]Cc1cc(F)ccc1[O-] 82724523 168016656 /nfs/dbraw/zinc/01/66/56/168016656.db2.gz NFRQMEOKZASTGF-UHFFFAOYSA-N 0 3 155.172 1.251 50 10 in-vitro ADCAHN C[NH2+]Cc1cccc(OC)c1[O-] 11920611 168017720 /nfs/dbraw/zinc/01/77/20/168017720.db2.gz SCLVYLYGEKNISR-UHFFFAOYSA-N 0 3 167.208 1.120 50 10 biogenic ADCAHN C[NH2+]Cc1ccccc1[O-] 1661167 168019699 /nfs/dbraw/zinc/01/96/99/168019699.db2.gz PVFSNBPKQDSTPP-UHFFFAOYSA-N 0 3 137.182 1.112 50 10 in-vitro ADCAHN C[NH2+][C@@H](C)c1cc(F)ccc1[O-] 34845440 168034412 /nfs/dbraw/zinc/03/44/12/168034412.db2.gz XTPRSPJRKOQDKF-LURJTMIESA-N 0 3 169.199 1.812 50 10 ADCAHN C[NH2+][C@@H](C)c1ccccc1[O-] 20281358 168035224 /nfs/dbraw/zinc/03/52/24/168035224.db2.gz HESBWQJEYVZCMC-ZETCQYMHSA-N 0 3 151.209 1.673 50 10 ADCAHN C[NH2+][C@H](C)c1ccccc1[O-] 20281362 168051905 /nfs/dbraw/zinc/05/19/05/168051905.db2.gz HESBWQJEYVZCMC-SSDOTTSWSA-N 0 3 151.209 1.673 50 10 ADCAHN C[NH2+][C@H](C)c1cc(F)ccc1[O-] 34845443 168052257 /nfs/dbraw/zinc/05/22/57/168052257.db2.gz XTPRSPJRKOQDKF-ZCFIWIBFSA-N 0 3 169.199 1.812 50 10 ADCAHN COCC[NH2+]Cc1ccccc1[O-] 4700638 168168395 /nfs/dbraw/zinc/16/83/95/168168395.db2.gz MCHMWGAFSLPFLR-UHFFFAOYSA-N 0 3 181.235 1.128 50 10 ADCAHN COCC[NH2+]Cc1cc(F)ccc1[O-] 83343139 168168450 /nfs/dbraw/zinc/16/84/50/168168450.db2.gz NKQBJBXQCGYGKC-UHFFFAOYSA-N 0 3 199.225 1.267 50 10 ADCAHN COc1cc(C)cc(CN(C)C)c1O 8729814 168229828 /nfs/dbraw/zinc/22/98/28/168229828.db2.gz IEPASJZYYJFCDB-UHFFFAOYSA-N 0 3 195.262 1.771 50 10 in-vitro ADCAHN COc1ccc(C(C)(C)[NH3+])c([O-])c1 75067771 168246035 /nfs/dbraw/zinc/24/60/35/168246035.db2.gz SNUZAWGLYNTIIZ-UHFFFAOYSA-N 0 3 181.235 1.595 50 10 in-vitro ADCAHN COc1ccc(N(C)C)cc1CN 83964231 168254216 /nfs/dbraw/zinc/25/42/16/168254216.db2.gz QKKITUHRVBAKIN-UHFFFAOYSA-N 0 3 180.251 1.220 50 10 ADCAHN COc1cccc(C[NH+](C)C)c1[O-] 4675124 168269166 /nfs/dbraw/zinc/26/91/66/168269166.db2.gz FZAPLLYZENBAPY-UHFFFAOYSA-N 0 3 181.235 1.462 50 10 biogenic ADCAHN C[C@@H]([NH3+])c1cc(O)ccc1[O-] 21963798 168370403 /nfs/dbraw/zinc/37/04/03/168370403.db2.gz CIMLGYQRAUWPCM-RXMQYKEDSA-N 0 3 153.181 1.118 50 10 ADCAHN C[C@@H]([NH3+])c1ccccc1[O-] 2044831 168372547 /nfs/dbraw/zinc/37/25/47/168372547.db2.gz ZWKWKJWRIYGQFD-ZCFIWIBFSA-N 0 3 137.182 1.412 50 10 in-vitro ADCAHN C[C@@H]([NH2+]CCO)c1ccccc1[O-] 4454478 168382140 /nfs/dbraw/zinc/38/21/40/168382140.db2.gz NLCVPEJPVQMCRW-MRVPVSSYSA-N 0 3 181.235 1.035 50 10 ADCAHN C[C@H]([NH2+]CCO)c1ccccc1[O-] 4454477 168568243 /nfs/dbraw/zinc/56/82/43/168568243.db2.gz NLCVPEJPVQMCRW-QMMMGPOBSA-N 0 3 181.235 1.035 50 10 ADCAHN [NH3+]Cc1c([O-])ccc2c1CCCC2 71373515 169218431 /nfs/dbraw/zinc/21/84/31/169218431.db2.gz AXQHSQFIBBLDJZ-UHFFFAOYSA-N 0 3 177.247 1.730 50 10 in-vitro ADCAHN [NH3+]Cc1cc(C(F)(F)F)ccc1[O-] 36949367 169218531 /nfs/dbraw/zinc/21/85/31/169218531.db2.gz GXCFFSXZUVQDIF-UHFFFAOYSA-N 0 3 191.152 1.870 50 10 ADCAHN [NH3+]Cc1c([O-])ccc2ncccc12 27653305 169218918 /nfs/dbraw/zinc/21/89/18/169218918.db2.gz HCBMZLHTLPOJBM-UHFFFAOYSA-N 0 3 174.203 1.399 50 10 ADCAHN [NH3+][C@@H]1CCc2cccc([O-])c21 26162425 169256938 /nfs/dbraw/zinc/25/69/38/169256938.db2.gz MAYMVHAVYDCEHG-SSDOTTSWSA-N 0 3 149.193 1.338 50 10 ADCAHN [NH3+][C@H]1CCc2cccc([O-])c21 26162434 169276037 /nfs/dbraw/zinc/27/60/37/169276037.db2.gz MAYMVHAVYDCEHG-ZETCQYMHSA-N 0 3 149.193 1.338 50 10 ADCAHN CN(C)CCOc1ccc(N)cc1 6678076 171020227 /nfs/dbraw/zinc/02/02/27/171020227.db2.gz CCCVQPGAXZNTIL-UHFFFAOYSA-N 0 3 180.251 1.209 50 10 in-vitro ADCAHN COc1ccc([O-])c([C@@H](C)[NH3+])c1 22141099 171041992 /nfs/dbraw/zinc/04/19/92/171041992.db2.gz IZKMMTUNVKTMBW-ZCFIWIBFSA-N 0 3 167.208 1.421 50 10 in-vitro ADCAHN COc1ccc([O-])c([C@H](C)[NH3+])c1 22141101 171042078 /nfs/dbraw/zinc/04/20/78/171042078.db2.gz IZKMMTUNVKTMBW-LURJTMIESA-N 0 3 167.208 1.421 50 10 in-vitro ADCAHN N#[N+]C1=C([O-])c2cccc3cccc1c23 4127754 171164281 /nfs/dbraw/zinc/16/42/81/171164281.db2.gz VJAKCISTGXSALV-UHFFFAOYSA-N 0 3 194.193 1.359 50 10 ADCAHN [O-]c1ccc(F)cc1C[NH2+]C1CC1 83340549 171181234 /nfs/dbraw/zinc/18/12/34/171181234.db2.gz LZMQUBZZRMIYEK-UHFFFAOYSA-N 0 3 181.210 1.783 50 10 ADCAHN [O-]c1cccc2c1C[NH2+]CC2 14724196 171215456 /nfs/dbraw/zinc/21/54/56/171215456.db2.gz UHEOSCFYXMSUPR-UHFFFAOYSA-N 0 3 149.193 1.038 50 10 in-vitro ADCAHN C[NH+](C)Cc1c(N)cccc1[O-] 254626 342932488 /nfs/dbraw/zinc/93/24/88/342932488.db2.gz NRAASMVLNXWEEF-UHFFFAOYSA-N 0 3 166.224 1.036 50 10 ADCAHN C[NH+](C)Cc1ccccc1[O-] 402558 342938191 /nfs/dbraw/zinc/93/81/91/342938191.db2.gz FUIQBJHUESBZNU-UHFFFAOYSA-N 0 3 151.209 1.454 50 10 ADCAHN C[C@H]([NH3+])c1ccccc1[O-] 1681067 342958005 /nfs/dbraw/zinc/95/80/05/342958005.db2.gz ZWKWKJWRIYGQFD-LURJTMIESA-N 0 3 137.182 1.412 50 10 in-vitro ADCAHN C[C@H]([NH3+])c1cc(O)ccc1[O-] 21963803 343076627 /nfs/dbraw/zinc/07/66/27/343076627.db2.gz CIMLGYQRAUWPCM-YFKPBYRVSA-N 0 3 153.181 1.118 50 10 ADCAHN CC[C@@H]([NH3+])c1ccccc1[O-] 22142786 343079186 /nfs/dbraw/zinc/07/91/86/343079186.db2.gz SJYRIEHMQRIBEN-MRVPVSSYSA-N 0 3 151.209 1.802 50 10 in-vitro ADCAHN CC[C@H]([NH3+])c1ccccc1[O-] 22142789 343079241 /nfs/dbraw/zinc/07/92/41/343079241.db2.gz SJYRIEHMQRIBEN-QMMMGPOBSA-N 0 3 151.209 1.802 50 10 in-vitro ADCAHN Cc1ccc([O-])c(C[NH3+])c1 40467017 343219000 /nfs/dbraw/zinc/21/90/00/343219000.db2.gz WIHBICITCXSMDU-UHFFFAOYSA-N 0 3 137.182 1.159 50 10 in-vitro ADCAHN Cc1ccc(C[NH3+])c([O-])c1 51580984 343290158 /nfs/dbraw/zinc/29/01/58/343290158.db2.gz WNSXEDPCKDOJQN-UHFFFAOYSA-N 0 3 137.182 1.159 50 10 ADCAHN [O-]c1ccccc1C[NH+]1CCCC1 2897658 351315115 /nfs/dbraw/zinc/31/51/15/351315115.db2.gz XXWYYQVGCPWDHR-UHFFFAOYSA-N 0 3 177.247 1.988 50 10 ADCAHN C[C@@H]1NCCc2cc(O)c(O)cc21 4027288 351324226 /nfs/dbraw/zinc/32/42/26/351324226.db2.gz IBRKLUSXDYATLG-LURJTMIESA-N 0 3 179.219 1.305 50 10 endogenous,in-man ADCAHN [O-]c1ccccc1C[NH2+]C1CC1 12396948 351365115 /nfs/dbraw/zinc/36/51/15/351365115.db2.gz CMASOABZZOLEIE-UHFFFAOYSA-N 0 3 163.220 1.644 50 10 ADCAHN [O-]c1ccccc1[C@@H]1CCC[NH2+]1 40442613 351506840 /nfs/dbraw/zinc/50/68/40/351506840.db2.gz LIRAHXXJLSDRSO-VIFPVBQESA-N 0 3 163.220 1.817 50 10 in-vitro ADCAHN [O-]c1ccccc1[C@H]1CCC[NH2+]1 60118197 371639928 /nfs/dbraw/zinc/63/99/28/371639928.db2.gz LIRAHXXJLSDRSO-SECBINFHSA-N 0 3 163.220 1.817 50 10 in-vitro ADCAHN