smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(C[N@H+]2CCC[C@H]3C[C@H]32)cc1 306151443 538299628 /nfs/dbraw/zinc/29/96/28/538299628.db2.gz DDEYQFKTFZUCNW-QWHCGFSZSA-N 1 1 187.286 2.671 50 0 AFAAMO Fc1ccccc1C[N@@H+]1CC=CCC1 665887152 487316088 /nfs/dbraw/zinc/31/60/88/487316088.db2.gz ASNUCBSEHWTOBO-UHFFFAOYSA-N 1 1 191.249 2.588 50 0 AFAAMO CCCC[N@@H+](C)Cc1cccc(O)c1 2489722 582498088 /nfs/dbraw/zinc/49/80/88/582498088.db2.gz ZQRLAGCJHIHELT-UHFFFAOYSA-N 1 1 193.290 2.624 50 0 AFAAMO c1ccc(C[N@H+]2CCC[C@@H]3C[C@@H]32)cc1 223795367 582668125 /nfs/dbraw/zinc/66/81/25/582668125.db2.gz DDEYQFKTFZUCNW-OLZOCXBDSA-N 1 1 187.286 2.671 50 0 AFAAMO CCC[N@H+](Cc1ccoc1)CC1CC1 218995 583066836 /nfs/dbraw/zinc/06/68/36/583066836.db2.gz UAJGLVYSENBDBS-UHFFFAOYSA-N 1 1 193.290 2.902 50 0 AFAAMO CC[N@H+]1CCc2cc(Cl)ccc2C1 74448679 490021081 /nfs/dbraw/zinc/02/10/81/490021081.db2.gz JQRFIOGFPSRTDJ-UHFFFAOYSA-N 1 1 195.693 2.718 50 0 AFAAMO Cc1cc([NH+]2CCCCC2)ccc1N 5503940 132181125 /nfs/dbraw/zinc/18/11/25/132181125.db2.gz TWPRYUNMILQJSA-UHFFFAOYSA-N 1 1 190.290 2.568 50 0 in-vitro AFAAMO C[N@H+]1CCC[C@@H]1c1ccc(Cl)nc1 13444103 343034756 /nfs/dbraw/zinc/03/47/56/343034756.db2.gz SVVOLGNZRGLPIU-SECBINFHSA-N 1 1 196.681 2.502 50 0 AFAAMO C[C@H]1C[C@@H](C)[N@@H+](C)C(C)(C)C1 59950420 343349373 /nfs/dbraw/zinc/34/93/73/343349373.db2.gz YKINCRKHRQMSIT-DTWKUNHWSA-N 1 1 155.285 2.515 50 0 AFAAMO CC(C)(C)[Si](C)(C)n1cc[nH+]c1 169747062 166381039 /nfs/dbraw/zinc/38/10/39/166381039.db2.gz VUENSYJCBOSTCS-UHFFFAOYSA-N 1 1 182.343 2.736 50 0 AFAAMO CC(C)[N@H+]1CC[C@@H](c2ccccc2)C1 4124772 166524470 /nfs/dbraw/zinc/52/44/70/166524470.db2.gz IKRKNBZNWVMXDM-CYBMUJFWSA-N 1 1 189.302 2.884 50 0 AFAAMO CCCC[N@@H+](C)c1ccc(N)cc1C 57381074 166882470 /nfs/dbraw/zinc/88/24/70/166882470.db2.gz LTGXRDDKEUKHQP-UHFFFAOYSA-N 1 1 192.306 2.814 50 0 AFAAMO CCCNc1cc(C)[nH+]c(CCC)n1 6703828 167005102 /nfs/dbraw/zinc/00/51/02/167005102.db2.gz TUZPYXIFRBSVNB-UHFFFAOYSA-N 1 1 193.294 2.559 50 0 AFAAMO CC[N@@H+](C)Cc1sccc1C 65575463 167145353 /nfs/dbraw/zinc/14/53/53/167145353.db2.gz YGTPTKUTNDGPJK-UHFFFAOYSA-N 1 1 169.293 2.508 50 0 AFAAMO CC[N@@H+](Cc1ccccc1)C1CC1 65575457 167194125 /nfs/dbraw/zinc/19/41/25/167194125.db2.gz DCNDDBDTOODWEU-UHFFFAOYSA-N 1 1 175.275 2.671 50 0 AFAAMO CCOC(=[NH2+])c1c[nH]c2ccccc12 100044943 167318442 /nfs/dbraw/zinc/31/84/42/167318442.db2.gz QDVAJJFYMRBEIP-UHFFFAOYSA-N 1 1 188.230 2.530 50 0 AFAAMO CNc1cc[nH+]c2cc(Cl)ccc12 15042964 168068020 /nfs/dbraw/zinc/06/80/20/168068020.db2.gz UWTWMUXPAIGYME-UHFFFAOYSA-N 1 1 192.649 2.930 50 0 AFAAMO Clc1ccccc1[C@H]1[NH2+]CCS1 19735264 169024553 /nfs/dbraw/zinc/02/45/53/169024553.db2.gz KRHLVQZFBQEBFU-VIFPVBQESA-N 1 1 199.706 2.675 50 0 AFAAMO Clc1ccccc1[C@@H]1[NH2+]CCS1 19735263 169024584 /nfs/dbraw/zinc/02/45/84/169024584.db2.gz KRHLVQZFBQEBFU-SECBINFHSA-N 1 1 199.706 2.675 50 0 AFAAMO Fc1cccc(F)c1C[NH+]1CCCC1 2897640 169086517 /nfs/dbraw/zinc/08/65/17/169086517.db2.gz IOKIJFFBMNOMDC-UHFFFAOYSA-N 1 1 197.228 2.561 50 0 AFAAMO [NH2+]=C(Nc1ccccc1)c1cccnc1 31561586 169143816 /nfs/dbraw/zinc/14/38/16/169143816.db2.gz MNHNNNQQPRPXDW-UHFFFAOYSA-N 1 1 197.241 2.519 50 0 AFAAMO c1ccc(C[N@H+]2CCC23CCC3)cc1 75824169 171115166 /nfs/dbraw/zinc/11/51/66/171115166.db2.gz MXYJJZAQACKMIV-UHFFFAOYSA-N 1 1 187.286 2.815 50 0 AFAAMO C[N@H+]1CCCC[C@H]2CCCC[C@H]21 71785331 171195275 /nfs/dbraw/zinc/19/52/75/171195275.db2.gz LBMUHDBLQKJURH-GHMZBOCLSA-N 1 1 167.296 2.661 50 0 AFAAMO CC(C)c1ccc(NC2CC2)[nH+]c1 200151122 344362949 /nfs/dbraw/zinc/36/29/49/344362949.db2.gz CAOMLJQLBFETRN-UHFFFAOYSA-N 1 1 176.263 2.779 50 0 AFAAMO C[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 4288726 351327030 /nfs/dbraw/zinc/32/70/30/351327030.db2.gz VUEWBPBFUKIDKK-GFCCVEGCSA-N 1 1 189.302 2.919 50 0 AFAAMO CCc1[nH]c2cc(C)c(C)cc2[nH+]1 393655 342937153 /nfs/dbraw/zinc/93/71/53/342937153.db2.gz LAQXERCZJGYYGM-UHFFFAOYSA-N 1 1 174.247 2.742 50 0 in-vitro AFAAMO CCn1c2ccccc2n2cc(C)[nH+]c12 439122 342939721 /nfs/dbraw/zinc/93/97/21/342939721.db2.gz FXXJLTQSTDARKB-UHFFFAOYSA-N 1 1 199.257 2.617 50 0 AFAAMO Cc1ccc(-c2c[nH+]c3n2CCC3)cc1 1279405 342944243 /nfs/dbraw/zinc/94/42/43/342944243.db2.gz RPSUJVXASFQLSR-UHFFFAOYSA-N 1 1 198.269 2.805 50 0 AFAAMO CCCCNc1[nH]c2ccccc2[nH+]1 1871818 342965473 /nfs/dbraw/zinc/96/54/73/342965473.db2.gz OKKUCNXCFWODOE-UHFFFAOYSA-N 1 1 189.262 2.775 50 0 AFAAMO CCCC[N@@H+](C)Cc1ccccc1 1905340 342965511 /nfs/dbraw/zinc/96/55/11/342965511.db2.gz DJGYQWOUTYQPIP-UHFFFAOYSA-N 1 1 177.291 2.919 50 0 AFAAMO CCCC[N@@H+](C)Cc1ccc(O)cc1 2498555 342972500 /nfs/dbraw/zinc/97/25/00/342972500.db2.gz ZQXXZQFKOXFUGP-UHFFFAOYSA-N 1 1 193.290 2.624 50 0 AFAAMO C[N@H+]1C[C@@]23CC=CC[C@@]2(CCCC3)C1 3631580 342982806 /nfs/dbraw/zinc/98/28/06/342982806.db2.gz UNENWFCCCMUXDX-BETUJISGSA-N 1 1 191.318 2.829 50 0 AFAAMO CC(C)[N@H+]1CC[C@H](c2ccccc2)C1 4124771 342987592 /nfs/dbraw/zinc/98/75/92/342987592.db2.gz IKRKNBZNWVMXDM-ZDUSSCGKSA-N 1 1 189.302 2.884 50 0 AFAAMO Cc1cc(C2CCOCC2)cc(C)[nH+]1 8701008 343020007 /nfs/dbraw/zinc/02/00/07/343020007.db2.gz RPAIBBVQYAJERF-UHFFFAOYSA-N 1 1 191.274 2.592 50 0 AFAAMO Cc1cc(N)c2cccc(Cl)c2[nH+]1 12445685 343031414 /nfs/dbraw/zinc/03/14/14/343031414.db2.gz AUOKCARPGGOSDI-UHFFFAOYSA-N 1 1 192.649 2.779 50 0 in-vitro AFAAMO C[N@H+]1CCC[C@H]1c1ccc(Cl)nc1 13444106 343034620 /nfs/dbraw/zinc/03/46/20/343034620.db2.gz SVVOLGNZRGLPIU-VIFPVBQESA-N 1 1 196.681 2.502 50 0 in-vitro AFAAMO C[N@H+]1CCC[C@H]1c1cccnc1Cl 13798266 343037551 /nfs/dbraw/zinc/03/75/51/343037551.db2.gz OEGZWGGGKAPRAN-VIFPVBQESA-N 1 1 196.681 2.502 50 0 AFAAMO CCC[N@H+]1CCCC[C@H]1CC 15782006 343042492 /nfs/dbraw/zinc/04/24/92/343042492.db2.gz CWCDAGCVLACRMX-SNVBAGLBSA-N 1 1 155.285 2.661 50 0 AFAAMO CCC[N@H+]1CCCC[C@@H]1CC 15782004 343042627 /nfs/dbraw/zinc/04/26/27/343042627.db2.gz CWCDAGCVLACRMX-JTQLQIEISA-N 1 1 155.285 2.661 50 0 AFAAMO Cc1[nH+]c(C)c(Cl)c(N)c1Cl 19898198 343063812 /nfs/dbraw/zinc/06/38/12/343063812.db2.gz IKNQBQLXQVSYRN-UHFFFAOYSA-N 1 1 191.061 2.587 50 0 in-vitro AFAAMO CC1=CC[N@@H+](Cc2ccccc2)CC1 21987922 343077197 /nfs/dbraw/zinc/07/71/97/343077197.db2.gz MKIZSVUTUWPHMD-UHFFFAOYSA-N 1 1 187.286 2.839 50 0 in-vitro AFAAMO Cc1cc(Cl)c2[nH+]ccc(N)c2c1 32099441 343097718 /nfs/dbraw/zinc/09/77/18/343097718.db2.gz AACXNUWLLIDMPR-UHFFFAOYSA-N 1 1 192.649 2.779 50 0 in-vitro AFAAMO Cc1cc(Cl)cc2c(N)cc[nH+]c12 32099411 343097844 /nfs/dbraw/zinc/09/78/44/343097844.db2.gz QWWBMZJXOULWCA-UHFFFAOYSA-N 1 1 192.649 2.779 50 0 in-vitro AFAAMO Cc1ccc([C@H]2[NH2+]CCCS2)cc1 33876544 343107615 /nfs/dbraw/zinc/10/76/15/343107615.db2.gz PYBMAVUTIGSTJM-NSHDSACASA-N 1 1 193.315 2.720 50 0 AFAAMO Cc1ccc([C@@H]2[NH2+]CCCS2)cc1 33876542 343107653 /nfs/dbraw/zinc/10/76/53/343107653.db2.gz PYBMAVUTIGSTJM-LLVKDONJSA-N 1 1 193.315 2.720 50 0 AFAAMO Cc1[nH+]c(N)ccc1-c1ccccc1 34071651 343109799 /nfs/dbraw/zinc/10/97/99/343109799.db2.gz PKUDWIKJMVKOFA-UHFFFAOYSA-N 1 1 184.242 2.639 50 0 in-vitro AFAAMO FC[C@@H]1CCC[N@H+]1Cc1ccccc1 38350662 343187916 /nfs/dbraw/zinc/18/79/16/343187916.db2.gz ABOUERVZECNFBI-LBPRGKRZSA-N 1 1 193.265 2.621 50 0 AFAAMO Cc1cc(C)c2cc3c([nH+]c2c1)NCC3 38541288 343189248 /nfs/dbraw/zinc/18/92/48/343189248.db2.gz FPMWUJAKSDCVOH-UHFFFAOYSA-N 1 1 198.269 2.820 50 0 AFAAMO CCCC[N@H+](C)c1ccc(N)c(C)c1 59233845 343343315 /nfs/dbraw/zinc/34/33/15/343343315.db2.gz MUNAIHKQRMGCOJ-UHFFFAOYSA-N 1 1 192.306 2.814 50 0 AFAAMO CCCC[N@@H+](C)c1ccc(N)c(C)c1 59233845 343343317 /nfs/dbraw/zinc/34/33/17/343343317.db2.gz MUNAIHKQRMGCOJ-UHFFFAOYSA-N 1 1 192.306 2.814 50 0 AFAAMO FC[C@H]1CCC[N@H+]1Cc1ccccc1 59555307 343345734 /nfs/dbraw/zinc/34/57/34/343345734.db2.gz ABOUERVZECNFBI-GFCCVEGCSA-N 1 1 193.265 2.621 50 0 AFAAMO C[C@@H]1C[C@@H](C)[N@@H+](C)C(C)(C)C1 59950419 343349165 /nfs/dbraw/zinc/34/91/65/343349165.db2.gz YKINCRKHRQMSIT-RKDXNWHRSA-N 1 1 155.285 2.515 50 0 AFAAMO C[C@H]1C[C@H](C)[N@@H+](C)C(C)(C)C1 59950417 343349190 /nfs/dbraw/zinc/34/91/90/343349190.db2.gz YKINCRKHRQMSIT-IUCAKERBSA-N 1 1 155.285 2.515 50 0 AFAAMO C[C@H]1C[C@@H](C)CC(C)(C)[N@@H+]1C 59950415 343349318 /nfs/dbraw/zinc/34/93/18/343349318.db2.gz YKINCRKHRQMSIT-BDAKNGLRSA-N 1 1 155.285 2.515 50 0 AFAAMO CC(C)c1[nH+]cc2c(Cl)nccn12 75839067 343578034 /nfs/dbraw/zinc/57/80/34/343578034.db2.gz RMPWIGBWIYVTEF-UHFFFAOYSA-N 1 1 195.653 2.506 50 0 in-vitro AFAAMO CC(C)[N@@H+](C)Cc1cc(Cl)ccn1 86129434 343649926 /nfs/dbraw/zinc/64/99/26/343649926.db2.gz MBOIUJRHHRJIRQ-UHFFFAOYSA-N 1 1 198.697 2.575 50 0 in-vitro AFAAMO C[C@H]1[C@H](c2ccccc2)CCC[N@H+]1C 96026897 343692156 /nfs/dbraw/zinc/69/21/56/343692156.db2.gz YGSCDPRMMHMQBM-WCQYABFASA-N 1 1 189.302 2.884 50 0 AFAAMO C[C@@H]1[C@H](c2ccccc2)CCC[N@H+]1C 96026896 343692442 /nfs/dbraw/zinc/69/24/42/343692442.db2.gz YGSCDPRMMHMQBM-DGCLKSJQSA-N 1 1 189.302 2.884 50 0 AFAAMO C[C@H]1[C@@H](c2ccccc2)CCC[N@H+]1C 96026899 343692475 /nfs/dbraw/zinc/69/24/75/343692475.db2.gz YGSCDPRMMHMQBM-AAEUAGOBSA-N 1 1 189.302 2.884 50 0 AFAAMO C[C@@H]1[C@@H](c2ccccc2)CCC[N@H+]1C 96026898 343692478 /nfs/dbraw/zinc/69/24/78/343692478.db2.gz YGSCDPRMMHMQBM-YPMHNXCESA-N 1 1 189.302 2.884 50 0 AFAAMO CC[N@@H+]1Cc2ccc(Cl)cc2C1 201095538 344364183 /nfs/dbraw/zinc/36/41/83/344364183.db2.gz QTSAIWNAEYFRPV-UHFFFAOYSA-N 1 1 181.666 2.676 50 0 AFAAMO CC[N@H+]1Cc2ccc(Cl)cc2C1 201095538 344364186 /nfs/dbraw/zinc/36/41/86/344364186.db2.gz QTSAIWNAEYFRPV-UHFFFAOYSA-N 1 1 181.666 2.676 50 0 AFAAMO [NH3+][C@@H](c1cccc(Cl)c1)C(F)F 213581240 344381696 /nfs/dbraw/zinc/38/16/96/344381696.db2.gz KOJQEJSVBLTNMP-ZETCQYMHSA-N 1 1 191.608 2.605 50 0 AFAAMO [NH3+][C@H](c1cccc(Cl)c1)C(F)F 213581298 344381693 /nfs/dbraw/zinc/38/16/93/344381693.db2.gz KOJQEJSVBLTNMP-SSDOTTSWSA-N 1 1 191.608 2.605 50 0 AFAAMO Cc1[nH+]ccn1-c1cc2ccccc2[nH]1 238500526 344809801 /nfs/dbraw/zinc/80/98/01/344809801.db2.gz ZZMPTZNLHONUGS-UHFFFAOYSA-N 1 1 197.241 2.662 50 0 AFAAMO C[C@H]1CCC[N@@H+](Cc2ccccc2)C1 2380555 351306306 /nfs/dbraw/zinc/30/63/06/351306306.db2.gz VUEWBPBFUKIDKK-LBPRGKRZSA-N 1 1 189.302 2.919 50 0 AFAAMO c1ccc2c(c1)[nH]c1cc[nH+]cc12 6117994 351350416 /nfs/dbraw/zinc/35/04/16/351350416.db2.gz RDMFHRSPDKWERA-UHFFFAOYSA-N 1 1 168.199 2.716 50 0 AFAAMO c1coc(C[NH2+]Cc2ccsc2)c1 19094119 351387913 /nfs/dbraw/zinc/38/79/13/351387913.db2.gz IPWFINGMDUMRBR-UHFFFAOYSA-N 1 1 193.271 2.631 50 0 in-vitro AFAAMO CC(C)CNc1[nH]c2ccccc2[nH+]1 37493966 351470191 /nfs/dbraw/zinc/47/01/91/351470191.db2.gz QXYLIPJTTZDUGN-UHFFFAOYSA-N 1 1 189.262 2.631 50 0 AFAAMO c1ccc2[nH+]c(NC3CCC3)[nH]c2c1 52211565 351563567 /nfs/dbraw/zinc/56/35/67/351563567.db2.gz MGTDDHUMVRBBNN-UHFFFAOYSA-N 1 1 187.246 2.527 50 0 AFAAMO C[C@H]1CCC[N@H+]1C1=CCCCC1 3070183 371617036 /nfs/dbraw/zinc/61/70/36/371617036.db2.gz BHPIFKGSQOHIII-JTQLQIEISA-N 1 1 165.280 2.929 50 0 AFAAMO C[C@@H]1CCC[N@H+]1C1=CCCCC1 3070184 371617237 /nfs/dbraw/zinc/61/72/37/371617237.db2.gz BHPIFKGSQOHIII-SNVBAGLBSA-N 1 1 165.280 2.929 50 0 AFAAMO c1ccc2c(c1)C[NH+]=C1CCCCN12 101184668 526506555 /nfs/dbraw/zinc/50/65/55/526506555.db2.gz ZKLVFJUKMFBJLI-UHFFFAOYSA-N 1 1 186.258 2.589 50 0 AFAAMO