smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc(CO[C@H](O)C(=O)[O-])c(CO)c1O ZINC000000000639 180160218 /nfs/dbraw/zinc/16/02/18/180160218.db2.gz IZMRUZYKDJYBTG-JTQLQIEISA-N -1 0 243.215 -0.492 40 0 BBABRM Cc1cc(C)nc(Nc2nc(=O)[n-]c(=O)[nH]2)n1 ZINC000000032542 343962817 /nfs/dbraw/zinc/96/28/17/343962817.db2.gz IAABHSYESZHPPP-UHFFFAOYSA-N -1 0 234.219 -0.391 40 0 BBABRM O=C([O-])[C@H](CO)N1C(=O)c2ccccc2C1=O ZINC000000040261 182525743 /nfs/dbraw/zinc/52/57/43/182525743.db2.gz YGXWHPPQGGKVMF-QMMMGPOBSA-N -1 0 235.195 -0.272 40 0 BBABRM O=C([O-])/C=C/C(=O)N[C@H]1CCCCNC1=O ZINC000000134597 187641605 /nfs/dbraw/zinc/64/16/05/187641605.db2.gz FRJXIXDOYXQZRB-KPJROHGDSA-N -1 0 226.232 -0.588 40 0 BBABRM O=C([O-])/C=C/C(=O)N[C@@H]1CCCCNC1=O ZINC000000134602 345238857 /nfs/dbraw/zinc/23/88/57/345238857.db2.gz FRJXIXDOYXQZRB-SMMXGFFBSA-N -1 0 226.232 -0.588 40 0 BBABRM O=C([O-])CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000000405370 383865708 /nfs/dbraw/zinc/86/57/08/383865708.db2.gz KXETVEDTUWAYHA-RNMOGIQJSA-N -1 0 221.212 -0.122 40 0 BBABRM CNc1ncc2nc(C(=O)[O-])c(=O)n(C)c2n1 ZINC000001556545 383904136 /nfs/dbraw/zinc/90/41/36/383904136.db2.gz SFHOIQDAKDQZTH-UHFFFAOYSA-N -1 0 235.203 -0.537 40 0 BBABRM C/C=c1\[nH]c(=O)/c(=C\c2ccccc2)[n-]c1=O ZINC000001566979 190971628 /nfs/dbraw/zinc/97/16/28/190971628.db2.gz KNNHELDBIRTMIF-CHOOOODFSA-N -1 0 228.251 -0.308 40 0 BBABRM CC(C)C[C@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000001575280 386640637 /nfs/dbraw/zinc/64/06/37/386640637.db2.gz ZVDPYSVOZFINEE-RQJHMYQMSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000001575281 386641087 /nfs/dbraw/zinc/64/10/87/386641087.db2.gz ZVDPYSVOZFINEE-RNFRBKRXSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000001575282 383907200 /nfs/dbraw/zinc/90/72/00/383907200.db2.gz ZVDPYSVOZFINEE-BQBZGAKWSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)[C@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000001576294 342703710 /nfs/dbraw/zinc/70/37/10/342703710.db2.gz SITLTJHOQZFJGG-SVRRBLITSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000001576295 383907616 /nfs/dbraw/zinc/90/76/16/383907616.db2.gz SITLTJHOQZFJGG-HTRCEHHLSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000001576296 342703684 /nfs/dbraw/zinc/70/36/84/342703684.db2.gz SITLTJHOQZFJGG-XPUUQOCRSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000001576297 383907298 /nfs/dbraw/zinc/90/72/98/383907298.db2.gz SITLTJHOQZFJGG-POYBYMJQSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM [NH3+][C@H](CSCCCS(=O)(=O)[O-])C(=O)[O-] ZINC000001579976 181623326 /nfs/dbraw/zinc/62/33/26/181623326.db2.gz LHMMECGTUBINND-RXMQYKEDSA-N -1 0 243.306 -0.591 40 0 BBABRM Cc1cc(=O)n(NC(N)=O)c(C)c1C(=O)[O-] ZINC000001580215 342704003 /nfs/dbraw/zinc/70/40/03/342704003.db2.gz NJPRSNJOAGYYMP-UHFFFAOYSA-N -1 0 225.204 -0.214 40 0 BBABRM C[S@@](=N)(=O)CC[C@@H]([NH3+])P(=O)([O-])[O-] ZINC000001584385 188334443 /nfs/dbraw/zinc/33/44/43/188334443.db2.gz MGPJMISAPIOFNA-DILCMSKXSA-N -1 0 216.199 -0.484 40 0 in-vitro BBABRM C[C@@H](N1CCS(=O)(=O)CC1)[P@@](=O)([O-])O ZINC000001585086 397917900 /nfs/dbraw/zinc/91/79/00/397917900.db2.gz MVPSEUQMCPAXQM-LURJTMIESA-N -1 0 243.221 -0.760 40 0 BBABRM C[C@@H](C(=O)[O-])n1c(=O)ssc1=O ZINC000001587146 342704559 /nfs/dbraw/zinc/70/45/59/342704559.db2.gz XTYJATODDLNVLT-REOHCLBHSA-N -1 0 207.232 -0.023 40 0 BBABRM O=C1[N-]C(=O)C(CCO)(c2ccccc2)C(=O)N1 ZINC000001613502 182791653 /nfs/dbraw/zinc/79/16/53/182791653.db2.gz MBKHGECZFQWLRD-UHFFFAOYSA-N -1 0 248.238 -0.327 40 0 BBABRM C[C@@H](CS(=O)(=O)[O-])N1CCOCC1 ZINC000001659809 342707232 /nfs/dbraw/zinc/70/72/32/342707232.db2.gz SSVKQUFYQFAQLZ-ZETCQYMHSA-N -1 0 209.267 -0.405 40 0 BBABRM O=C([O-])[C@H](CO)Nc1ncnc2nc[nH]c21 ZINC000001670170 342707880 /nfs/dbraw/zinc/70/78/80/342707880.db2.gz XMFGUOZHGWFFHE-BYPYZUCNSA-N -1 0 223.192 -0.790 40 0 BBABRM C[C@@H](CC(=O)[O-])[C@]1(C)NC(=O)NC1=O ZINC000001670878 342707698 /nfs/dbraw/zinc/70/76/98/342707698.db2.gz JNUSAZMBTFGVAG-NVNXEXLPSA-N -1 0 200.194 -0.305 40 0 BBABRM C[C@H](CC(=O)[O-])[C@]1(C)NC(=O)NC1=O ZINC000001670879 342707749 /nfs/dbraw/zinc/70/77/49/342707749.db2.gz JNUSAZMBTFGVAG-VHWMUFPASA-N -1 0 200.194 -0.305 40 0 BBABRM C[C@@H](CC(=O)[O-])[C@@]1(C)NC(=O)NC1=O ZINC000001670880 175645067 /nfs/dbraw/zinc/64/50/67/175645067.db2.gz JNUSAZMBTFGVAG-RNHFCUEFSA-N -1 0 200.194 -0.305 40 0 BBABRM C[C@H](CC(=O)[O-])[C@@]1(C)NC(=O)NC1=O ZINC000001670881 342707838 /nfs/dbraw/zinc/70/78/38/342707838.db2.gz JNUSAZMBTFGVAG-SPGJFGJESA-N -1 0 200.194 -0.305 40 0 BBABRM OCCN1CCN(C(=S)[S-])CC1 ZINC000001671040 183074510 /nfs/dbraw/zinc/07/45/10/183074510.db2.gz NQASZTLVADFMEH-UHFFFAOYSA-N -1 0 206.336 -0.189 40 0 BBABRM C[C@H](O)[C@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000001676921 177013875 /nfs/dbraw/zinc/01/38/75/177013875.db2.gz JZPCGHRJHFDPOU-WHFBIAKZSA-N -1 0 237.219 -0.401 40 0 BBABRM C[C@@H](O)[C@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000001676922 342708372 /nfs/dbraw/zinc/70/83/72/342708372.db2.gz JZPCGHRJHFDPOU-UHNVWZDZSA-N -1 0 237.219 -0.401 40 0 BBABRM C[C@H](O)[C@@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000001676923 177007867 /nfs/dbraw/zinc/00/78/67/177007867.db2.gz JZPCGHRJHFDPOU-CRCLSJGQSA-N -1 0 237.219 -0.401 40 0 BBABRM C[C@@H](O)[C@@H](Nc1ncnc2nc[nH]c21)C(=O)[O-] ZINC000001676924 342708249 /nfs/dbraw/zinc/70/82/49/342708249.db2.gz JZPCGHRJHFDPOU-RFZPGFLSSA-N -1 0 237.219 -0.401 40 0 BBABRM C[C@@H](CS(C)(=O)=O)S(=O)(=O)[O-] ZINC000001682808 342708845 /nfs/dbraw/zinc/70/88/45/342708845.db2.gz IGLHWMFYTJCPEZ-BYPYZUCNSA-N -1 0 202.253 -0.693 40 0 BBABRM CCC1(Br)C(=O)[N-]C(=O)NC1=O ZINC000001686417 342708878 /nfs/dbraw/zinc/70/88/78/342708878.db2.gz LZAPUUNDQAWAKL-UHFFFAOYSA-N -1 0 235.037 -0.104 40 0 BBABRM O=C1NC(=S)N=C([O-])C1Nc1ccccc1 ZINC000001690466 188334586 /nfs/dbraw/zinc/33/45/86/188334586.db2.gz GMHQOKVTBZSMGN-UHFFFAOYSA-N -1 0 235.268 -0.002 40 0 BBABRM C[C@H]([NH3+])C(=O)NC1(C(=O)[O-])CCCC1 ZINC000001691569 342709503 /nfs/dbraw/zinc/70/95/03/342709503.db2.gz OMAFSAFQEDZJFA-LURJTMIESA-N -1 0 200.238 -0.153 40 0 BBABRM COc1cc(=O)oc(CC(=O)C(=O)[O-])c1 ZINC000001702356 174976331 /nfs/dbraw/zinc/97/63/31/174976331.db2.gz ATHLBBAPDIXIIF-UHFFFAOYSA-N -1 0 212.157 -0.155 40 0 BBABRM O=c1ccccn1C[C@@H](O)S(=O)(=O)[O-] ZINC000001702384 183002715 /nfs/dbraw/zinc/00/27/15/183002715.db2.gz ROIDGLGWQGHBBQ-ZETCQYMHSA-N -1 0 219.218 -0.946 40 0 BBABRM Nc1cc(NC(=O)CO)cc(C(=O)[O-])c1 ZINC000001706882 346469784 /nfs/dbraw/zinc/46/97/84/346469784.db2.gz OKZGMVXCYARPKZ-UHFFFAOYSA-N -1 0 210.189 -0.102 40 0 BBABRM O=C([O-])[C@@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 ZINC000001706927 342710214 /nfs/dbraw/zinc/71/02/14/342710214.db2.gz IQXZHAQXJGOMQG-SCSAIBSYSA-N -1 0 210.189 -0.747 40 0 BBABRM NC=C(NC(=O)c1ccccc1C(N)=O)C(=O)[O-] ZINC000001707329 181183717 /nfs/dbraw/zinc/18/37/17/181183717.db2.gz CMWDPHJATUBWEJ-VMPITWQZSA-N -1 0 249.226 -0.600 40 0 BBABRM NC(=O)[C@@H](CC(=O)[O-])NC(=O)c1ccccc1 ZINC000001709627 181263867 /nfs/dbraw/zinc/26/38/67/181263867.db2.gz WXCKJTKWJNEGKA-MRVPVSSYSA-N -1 0 236.227 -0.255 40 0 BBABRM O=C([O-])CCN1CCS(=O)(=O)C1=S ZINC000001712021 383927930 /nfs/dbraw/zinc/92/79/30/383927930.db2.gz OUWHCYTYYYAYQG-UHFFFAOYSA-N -1 0 223.275 -0.524 40 0 BBABRM O=C([O-])CCN1CCCS(=O)(=O)C1=O ZINC000001712029 383929055 /nfs/dbraw/zinc/92/90/55/383929055.db2.gz DJZVGZNPUXEOCC-UHFFFAOYSA-N -1 0 221.234 -0.298 40 0 BBABRM CC(=O)n1[n-]c(=O)c2ncccc2c1=O ZINC000001717968 383928831 /nfs/dbraw/zinc/92/88/31/383928831.db2.gz ZZAOTCIAABBULS-UHFFFAOYSA-N -1 0 205.173 -0.255 40 0 BBABRM O=C1NC(=O)[C@@](CO)(c2ccccc2)N1 ZINC000001731307 346470869 /nfs/dbraw/zinc/47/08/69/346470869.db2.gz CHEBERHTZVCNGT-SNVBAGLBSA-N -1 0 206.201 -0.286 40 0 BBABRM NC(=O)c1nc(C(F)(F)F)[n-]c1C(N)=O ZINC000001735050 181312380 /nfs/dbraw/zinc/31/23/80/181312380.db2.gz VQZFAKVQNLACTO-UHFFFAOYSA-N -1 0 222.126 -0.374 40 0 BBABRM O=C([O-])CCCCn1ccc(=O)[nH]c1=O ZINC000001736146 383933553 /nfs/dbraw/zinc/93/35/53/383933553.db2.gz DWWSFKHIIGUHSM-UHFFFAOYSA-N -1 0 212.205 -0.209 40 0 in-vitro BBABRM O=C([O-])c1cccc(S(=O)(=O)NCCO)c1 ZINC000001760456 362923991 /nfs/dbraw/zinc/92/39/91/362923991.db2.gz GHMBQQCUBLEGIP-UHFFFAOYSA-N -1 0 245.256 -0.345 40 0 in-vitro BBABRM Cc1ncc(CO)c(CO)c1O[C@H](O)C(=O)[O-] ZINC000001842940 356623477 /nfs/dbraw/zinc/62/34/77/356623477.db2.gz SIIAFFGLRQXQHH-JTQLQIEISA-N -1 0 243.215 -0.844 40 0 BBABRM Cc1ncc(CO)c(CO)c1O[C@@H](O)C(=O)[O-] ZINC000001842945 356623318 /nfs/dbraw/zinc/62/33/18/356623318.db2.gz SIIAFFGLRQXQHH-SNVBAGLBSA-N -1 0 243.215 -0.844 40 0 BBABRM Cc1ncc(CO[C@@H](O)C(=O)[O-])c(CO)c1O ZINC000001842949 180159476 /nfs/dbraw/zinc/15/94/76/180159476.db2.gz IZMRUZYKDJYBTG-SNVBAGLBSA-N -1 0 243.215 -0.492 40 0 BBABRM O=C([O-])[C@H]1C[C@@H](C[P@](=O)([O-])O)CC[NH2+]1 ZINC000001846309 342712828 /nfs/dbraw/zinc/71/28/28/342712828.db2.gz LPMRCCNDNGONCD-NTSWFWBYSA-N -1 0 223.165 -0.383 40 0 in-vitro BBABRM Nc1ccc(S(N)(=O)=O)cc1C(=O)[O-] ZINC000001847715 342712939 /nfs/dbraw/zinc/71/29/39/342712939.db2.gz JRGAUAWPCLQHTF-UHFFFAOYSA-N -1 0 216.218 -0.386 40 0 BBABRM O=C([O-])c1[nH]c(=O)[nH]c(=O)c1N1CCCCC1 ZINC000001873004 132314606 /nfs/dbraw/zinc/31/46/06/132314606.db2.gz OBZRUBYUKBJHNM-UHFFFAOYSA-N -1 0 239.231 -0.248 40 0 BBABRM [NH3+][C@H](C(=O)[O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000001997134 342714255 /nfs/dbraw/zinc/71/42/55/342714255.db2.gz JRQRKFDFHAPMGQ-ZETCQYMHSA-N -1 0 231.144 -0.426 40 0 in-vivo BBABRM O=C([O-])[C@H]1CCc2[nH]c(=O)[nH]c(=O)c2C1 ZINC000002042358 342715204 /nfs/dbraw/zinc/71/52/04/342715204.db2.gz IQXZHAQXJGOMQG-BYPYZUCNSA-N -1 0 210.189 -0.747 40 0 BBABRM COC(=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](C)O ZINC000002169490 173707521 /nfs/dbraw/zinc/70/75/21/173707521.db2.gz ULMZXDYSZZAXME-DMTCNVIQSA-N -1 0 229.154 -0.413 40 0 BBABRM COC(=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H](C)O ZINC000002169492 383954951 /nfs/dbraw/zinc/95/49/51/383954951.db2.gz ULMZXDYSZZAXME-IUYQGCFVSA-N -1 0 229.154 -0.413 40 0 BBABRM COC(=O)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](C)O ZINC000002169494 383953488 /nfs/dbraw/zinc/95/34/88/383953488.db2.gz ULMZXDYSZZAXME-QWWZWVQMSA-N -1 0 229.154 -0.413 40 0 BBABRM NC(=[NH2+])NCCS[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002384679 181189503 /nfs/dbraw/zinc/18/95/03/181189503.db2.gz VKVCLXDFOQQABP-BYPYZUCNSA-N -1 0 235.265 -0.869 40 0 in-vivo BBABRM CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[O-] ZINC000002384920 187245177 /nfs/dbraw/zinc/24/51/77/187245177.db2.gz QWUFVYSSHGGOCQ-QMMMGPOBSA-N -1 0 230.264 -0.262 40 0 BBABRM CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002504764 388573078 /nfs/dbraw/zinc/57/30/78/388573078.db2.gz FUZOZPRKGAXGOB-WDSKDSINSA-N -1 0 232.236 -0.842 40 0 in-vitro BBABRM O=C([O-])c1cc(C(=O)C(O)O)ccc1O ZINC000002513835 363297152 /nfs/dbraw/zinc/29/71/52/363297152.db2.gz QCDSEASVTGSZGI-UHFFFAOYSA-N -1 0 212.157 -0.416 40 0 BBABRM CC(C)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000002522597 383971483 /nfs/dbraw/zinc/97/14/83/383971483.db2.gz IYJILWQAFPUBHP-BQBZGAKWSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(=O)N[C@@H](CSCCO)C(=O)[O-] ZINC000002539634 187246357 /nfs/dbraw/zinc/24/63/57/187246357.db2.gz NAYOYSKSFGMFOB-LURJTMIESA-N -1 0 207.251 -0.699 40 0 in-vitro BBABRM CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002560984 342724360 /nfs/dbraw/zinc/72/43/60/342724360.db2.gz WKXVAXOSIPTXEC-GKROBHDKSA-N -1 0 246.263 -0.596 40 0 endogenous,in-man BBABRM CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002560987 383975980 /nfs/dbraw/zinc/97/59/80/383975980.db2.gz OBTCMSPFOITUIJ-CAHLUQPWSA-N -1 0 232.236 -0.986 40 0 endogenous,in-man BBABRM [NH3+][C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-] ZINC000002562493 181555178 /nfs/dbraw/zinc/55/51/78/181555178.db2.gz ALQIUGWFHKQQHV-QMMMGPOBSA-N -1 0 245.256 -0.112 40 0 BBABRM [NH3+][C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-] ZINC000002562494 181624809 /nfs/dbraw/zinc/62/48/09/181624809.db2.gz ALQIUGWFHKQQHV-MRVPVSSYSA-N -1 0 245.256 -0.112 40 0 BBABRM CC(=O)NCCCC[C@@H](NC(C)=O)C(=O)[O-] ZINC000002563351 187926795 /nfs/dbraw/zinc/92/67/95/187926795.db2.gz ZHZUEHHBTYJTKY-SECBINFHSA-N -1 0 230.264 -0.118 40 0 BBABRM CC(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)[O-] ZINC000002567640 383976790 /nfs/dbraw/zinc/97/67/90/383976790.db2.gz FIQRMBHOTDMNOQ-RFZPGFLSSA-N -1 0 203.194 -0.473 40 0 BBABRM CC(=O)Nc1c(NC=O)nc([O-])n(C)c1=O ZINC000002570884 342724694 /nfs/dbraw/zinc/72/46/94/342724694.db2.gz RDZNZFGKEVDNPK-UHFFFAOYSA-N -1 0 226.192 -0.987 40 0 endogenous,world BBABRM CC(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)=O ZINC000002575102 363078625 /nfs/dbraw/zinc/07/86/25/363078625.db2.gz 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