smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@H](CC[C@H]([NH3+])C(=O)[O-])O[P@](=O)([O-])O ZINC000001529639 560180918 /nfs/dbraw/zinc/18/09/18/560180918.db2.gz WLPXLNNUXMDSPG-WHFBIAKZSA-N 0 2 242.168 -1.385 10 0 in-vitro BAAELN [NH3+]C[C@H](CC[C@H]([NH3+])C(=O)[O-])O[P@@](=O)([O-])O ZINC000001529639 560180916 /nfs/dbraw/zinc/18/09/16/560180916.db2.gz WLPXLNNUXMDSPG-WHFBIAKZSA-N 0 2 242.168 -1.385 10 0 in-vitro BAAELN NC(=O)NC1(O)C(=O)NC(=O)NC1=O ZINC000001695839 181256640 /nfs/dbraw/zinc/25/66/40/181256640.db2.gz JGGVSDWLHUVBIO-UHFFFAOYSA-N 0 2 202.126 -3.291 10 0 BAAELN O=c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003108531 183011379 /nfs/dbraw/zinc/01/13/79/183011379.db2.gz KYEKLQMDNZPEFU-KVTDHHQDSA-N 0 2 245.191 -3.457 10 0 BAAELN [NH3+][C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000003869323 560190362 /nfs/dbraw/zinc/19/03/62/560190362.db2.gz SKCBPEVYGOQGJN-MGCNEYSASA-N 0 2 229.125 -2.499 10 0 in-vitro BAAELN [NH3+][C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000003869323 560190361 /nfs/dbraw/zinc/19/03/61/560190361.db2.gz SKCBPEVYGOQGJN-MGCNEYSASA-N 0 2 229.125 -2.499 10 0 in-vitro BAAELN [NH3+][C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869325 560190317 /nfs/dbraw/zinc/19/03/17/560190317.db2.gz SKCBPEVYGOQGJN-SQOUGZDYSA-N 0 2 229.125 -2.499 10 0 in-vitro BAAELN [NH3+][C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003869325 560190316 /nfs/dbraw/zinc/19/03/16/560190316.db2.gz SKCBPEVYGOQGJN-SQOUGZDYSA-N 0 2 229.125 -2.499 10 0 in-vitro BAAELN [NH3+][C@@H](CCC[C@@]1(C(=O)[O-])C[NH2+]1)C(=O)[O-] ZINC000003915128 560191328 /nfs/dbraw/zinc/19/13/28/560191328.db2.gz PZLRXNWCQLUSBF-XNCJUZBTSA-N 0 2 202.210 -1.005 10 0 in-vitro BAAELN [NH3+][C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096019 571684936 /nfs/dbraw/zinc/68/49/36/571684936.db2.gz SKCBPEVYGOQGJN-TXICZTDVSA-N 0 2 229.125 -2.499 10 0 endogenous,in-man BAAELN [NH3+][C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004096019 571684933 /nfs/dbraw/zinc/68/49/33/571684933.db2.gz SKCBPEVYGOQGJN-TXICZTDVSA-N 0 2 229.125 -2.499 10 0 endogenous,in-man BAAELN [NH3+][C@@H](Cc1c[nH+]cn1CC(=O)[O-])C(=O)[O-] ZINC000005116978 344951227 /nfs/dbraw/zinc/95/12/27/344951227.db2.gz CHEAAAHBJYHHLA-LURJTMIESA-N 0 2 213.193 -1.078 10 0 BAAELN O=c1ncn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000013547766 362638716 /nfs/dbraw/zinc/63/87/16/362638716.db2.gz QVHBBRWEQLPGLD-HSUXUTPPSA-N 0 2 229.192 -2.428 10 0 BAAELN Cc1nn(C[C@H]([NH3+])C(=O)[O-])c(=O)[nH]c1=O ZINC000013766132 180390772 /nfs/dbraw/zinc/39/07/72/180390772.db2.gz SNQRPZWKEMQXLW-BYPYZUCNSA-N 0 2 214.181 -2.348 10 0 BAAELN CN1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O ZINC000015043355 173179713 /nfs/dbraw/zinc/17/97/13/173179713.db2.gz RFYOMFHIKWGPEC-RRKCRQDMSA-N 0 2 245.235 -1.511 10 0 BAAELN O=C(C[C@@H]1SC(=O)NC1=O)NCCO ZINC000016905474 182024098 /nfs/dbraw/zinc/02/40/98/182024098.db2.gz IXRFSSRAPKTKLA-BYPYZUCNSA-N 0 2 218.234 -1.163 10 0 BAAELN O=C(C[C@H]1SC(=O)NC1=O)NCCO ZINC000016905476 182031945 /nfs/dbraw/zinc/03/19/45/182031945.db2.gz IXRFSSRAPKTKLA-SCSAIBSYSA-N 0 2 218.234 -1.163 10 0 BAAELN C[C@@H](O)[C@H](O)C1=Nc2c([nH]c(N)nc2=O)NC1 ZINC000018155852 571739819 /nfs/dbraw/zinc/73/98/19/571739819.db2.gz FEMXZDUTFRTWPE-CVYQJGLWSA-N 0 2 239.235 -1.408 10 0 endogenous,in-man BAAELN O=C([O-])CN1CC[NH2+]CC[N@@H+](CC(=O)[O-])CC1 ZINC000019365653 384516336 /nfs/dbraw/zinc/51/63/36/384516336.db2.gz WBRUPBYQJCBBBL-UHFFFAOYSA-N 0 2 245.279 -1.637 10 0 BAAELN O=C([O-])CN1CC[NH2+]CC[N@H+](CC(=O)[O-])CC1 ZINC000019365653 384516333 /nfs/dbraw/zinc/51/63/33/384516333.db2.gz WBRUPBYQJCBBBL-UHFFFAOYSA-N 0 2 245.279 -1.637 10 0 BAAELN CC[N@H+]1C[C@@]([NH3+])(C(=O)[O-])C[C@@H]1C(=O)[O-] ZINC000026157741 170032633 /nfs/dbraw/zinc/03/26/33/170032633.db2.gz IDVBYGZWDIPMSF-SVGQVSJJSA-N 0 2 202.210 -1.053 10 0 BAAELN CC[N@@H+]1C[C@@]([NH3+])(C(=O)[O-])C[C@@H]1C(=O)[O-] ZINC000026157741 170032632 /nfs/dbraw/zinc/03/26/32/170032632.db2.gz IDVBYGZWDIPMSF-SVGQVSJJSA-N 0 2 202.210 -1.053 10 0 BAAELN CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2S1(=O)=O ZINC000033962340 168004882 /nfs/dbraw/zinc/00/48/82/168004882.db2.gz QIYCVPHQZXJYJK-ALEPSDHESA-N 0 2 248.260 -1.858 10 0 BAAELN O=c1cnn(COC(CO)CO)c(=O)[nH]1 ZINC000035001090 183008253 /nfs/dbraw/zinc/00/82/53/183008253.db2.gz YEFYCKPQCKTRFI-UHFFFAOYSA-N 0 2 217.181 -2.741 10 0 BAAELN O=C(Cn1[nH]c(=O)ccc1=O)NCCCO ZINC000035607140 182075750 /nfs/dbraw/zinc/07/57/50/182075750.db2.gz KIZRHWYSVOTGCG-UHFFFAOYSA-N 0 2 227.220 -1.553 10 0 BAAELN CC[C@@H](CO)NC(=O)Cn1[nH]c(=O)ccc1=O ZINC000035607389 170836670 /nfs/dbraw/zinc/83/66/70/170836670.db2.gz VMQKNMPRRSRYDD-ZETCQYMHSA-N 0 2 241.247 -1.164 10 0 BAAELN NC(=O)CN1CC[NH+](CC(=O)[O-])CC1 ZINC000035680812 181233022 /nfs/dbraw/zinc/23/30/22/181233022.db2.gz GWDMRLDHFMHRCP-UHFFFAOYSA-N 0 2 201.226 -1.826 10 0 BAAELN NS(=O)(=O)CCN1C(=O)NC(=O)C1=O ZINC000036746175 347449161 /nfs/dbraw/zinc/44/91/61/347449161.db2.gz AJYAGIDVPLSJGI-UHFFFAOYSA-N 0 2 221.194 -1.806 10 0 BAAELN CN1C(=O)C[C@@H]([N@@H+](C)CC(=O)[O-])C1=O ZINC000036855020 347952297 /nfs/dbraw/zinc/95/22/97/347952297.db2.gz JVOZPLVZWCLFKU-RXMQYKEDSA-N 0 2 200.194 -1.240 10 0 BAAELN CN1C(=O)C[C@@H]([N@H+](C)CC(=O)[O-])C1=O ZINC000036855020 347952294 /nfs/dbraw/zinc/95/22/94/347952294.db2.gz JVOZPLVZWCLFKU-RXMQYKEDSA-N 0 2 200.194 -1.240 10 0 BAAELN CCc1nn(C[C@H](O)CO)c(=O)[nH]c1=O ZINC000038812721 172045099 /nfs/dbraw/zinc/04/50/99/172045099.db2.gz OOWUZRLOGBFSDP-YFKPBYRVSA-N 0 2 215.209 -2.153 10 0 BAAELN CCc1nn(C[C@@H](O)CO)c(=O)[nH]c1=O ZINC000038812722 172044888 /nfs/dbraw/zinc/04/48/88/172044888.db2.gz OOWUZRLOGBFSDP-RXMQYKEDSA-N 0 2 215.209 -2.153 10 0 BAAELN C[C@H]1[C@H]([NH3+])C(=O)N1C(=O)OCC(=O)[O-] ZINC000039085130 384101156 /nfs/dbraw/zinc/10/11/56/384101156.db2.gz GXWVJIKDLURNMD-UCORVYFPSA-N 0 2 202.166 -1.234 10 0 BAAELN O=C([O-])COCC(=O)N1CC[NH+](CCO)CC1 ZINC000041063656 386243801 /nfs/dbraw/zinc/24/38/01/386243801.db2.gz PXWOGTXUZHUAND-UHFFFAOYSA-N 0 2 246.263 -1.776 10 0 BAAELN O=C([O-])COCC(=O)NCC[NH+]1CCOCC1 ZINC000041072572 388431267 /nfs/dbraw/zinc/43/12/67/388431267.db2.gz ULKIOPVTWLVUDB-UHFFFAOYSA-N 0 2 246.263 -1.464 10 0 BAAELN O=C([O-])[C@H](CO)NC(=O)NCCn1cc[nH+]c1 ZINC000042543173 182215548 /nfs/dbraw/zinc/21/55/48/182215548.db2.gz HISNKBCPKOROJJ-ZETCQYMHSA-N 0 2 242.235 -1.372 10 0 BAAELN O=C([O-])[C@@H](CO)NC(=O)NCCn1cc[nH+]c1 ZINC000042543176 182214886 /nfs/dbraw/zinc/21/48/86/182214886.db2.gz HISNKBCPKOROJJ-SSDOTTSWSA-N 0 2 242.235 -1.372 10 0 BAAELN CNC(=O)[C@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704971 173301710 /nfs/dbraw/zinc/30/17/10/173301710.db2.gz VURSCCIBBYBOTK-BQBZGAKWSA-N 0 2 216.237 -1.094 10 0 BAAELN CNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704971 173301709 /nfs/dbraw/zinc/30/17/09/173301709.db2.gz VURSCCIBBYBOTK-BQBZGAKWSA-N 0 2 216.237 -1.094 10 0 BAAELN CNC(=O)[C@@H](C)[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704972 173294516 /nfs/dbraw/zinc/29/45/16/173294516.db2.gz VURSCCIBBYBOTK-RQJHMYQMSA-N 0 2 216.237 -1.094 10 0 BAAELN CNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704972 173294515 /nfs/dbraw/zinc/29/45/15/173294515.db2.gz VURSCCIBBYBOTK-RQJHMYQMSA-N 0 2 216.237 -1.094 10 0 BAAELN O=c1cnn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000043771851 344181312 /nfs/dbraw/zinc/18/13/12/344181312.db2.gz MDYXMIBUOJQPHR-WYDQCIBASA-N 0 2 229.192 -2.428 10 0 BAAELN NS(=O)(=O)Nc1ncnc2nc[nH]c21 ZINC000045817454 343535004 /nfs/dbraw/zinc/53/50/04/343535004.db2.gz ZOPZTNPEGYFXIT-UHFFFAOYSA-N 0 2 214.210 -1.032 10 0 BAAELN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)o1 ZINC000048999817 183009634 /nfs/dbraw/zinc/00/96/34/183009634.db2.gz XIRKXQIOPDWGMW-TXICZTDVSA-N 0 2 234.164 -2.847 10 0 BAAELN COCC[N@@H+](CC(=O)[O-])CC(=O)NC(=O)OC ZINC000049607262 174286540 /nfs/dbraw/zinc/28/65/40/174286540.db2.gz ULIBIJJILNEWNH-UHFFFAOYSA-N 0 2 248.235 -1.098 10 0 BAAELN COCCNC(=O)C[N@@H+](CCOC)CC(=O)[O-] ZINC000049607458 174320777 /nfs/dbraw/zinc/32/07/77/174320777.db2.gz PVDOZHXSKDXSJJ-UHFFFAOYSA-N 0 2 248.279 -1.218 10 0 BAAELN COCCNC(=O)C[N@H+](CCOC)CC(=O)[O-] ZINC000049607458 174320776 /nfs/dbraw/zinc/32/07/76/174320776.db2.gz PVDOZHXSKDXSJJ-UHFFFAOYSA-N 0 2 248.279 -1.218 10 0 BAAELN COCC[N@@H+](CC(=O)[O-])[C@@H](C)C(=O)NC(N)=O ZINC000049607536 174286424 /nfs/dbraw/zinc/28/64/24/174286424.db2.gz HBLZSCQLXMVOHX-LURJTMIESA-N 0 2 247.251 -1.397 10 0 BAAELN COCC[N@H+](CC(=O)[O-])[C@@H](C)C(=O)NC(N)=O ZINC000049607536 174286423 /nfs/dbraw/zinc/28/64/23/174286423.db2.gz HBLZSCQLXMVOHX-LURJTMIESA-N 0 2 247.251 -1.397 10 0 BAAELN COCC[N@@H+](CC(=O)[O-])[C@H](C)C(=O)NC(N)=O ZINC000049607537 174286324 /nfs/dbraw/zinc/28/63/24/174286324.db2.gz HBLZSCQLXMVOHX-ZCFIWIBFSA-N 0 2 247.251 -1.397 10 0 BAAELN COCC[N@H+](CC(=O)[O-])[C@H](C)C(=O)NC(N)=O ZINC000049607537 174286323 /nfs/dbraw/zinc/28/63/23/174286323.db2.gz HBLZSCQLXMVOHX-ZCFIWIBFSA-N 0 2 247.251 -1.397 10 0 BAAELN COCC[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N(C)C1=O ZINC000049607722 174286095 /nfs/dbraw/zinc/28/60/95/174286095.db2.gz AXJFXCKTSJYMLB-ZETCQYMHSA-N 0 2 244.247 -1.223 10 0 BAAELN COCC[N@H+](CC(=O)[O-])[C@H]1CC(=O)N(C)C1=O ZINC000049607722 174286094 /nfs/dbraw/zinc/28/60/94/174286094.db2.gz AXJFXCKTSJYMLB-ZETCQYMHSA-N 0 2 244.247 -1.223 10 0 BAAELN O=c1cc(O)nc(Nc2c[nH]c(=O)[nH]c2=O)[nH]1 ZINC000051331109 636651181 /nfs/dbraw/zinc/65/11/81/636651181.db2.gz TWCBSBLQZFWRPT-UHFFFAOYSA-N 0 2 237.175 -1.282 10 0 BAAELN CC(=O)NCCNC(=O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000054068022 187272448 /nfs/dbraw/zinc/27/24/48/187272448.db2.gz GYADPPJIZZBFPK-SSDOTTSWSA-N 0 2 245.279 -1.356 10 0 BAAELN CC(=O)NCCNC(=O)C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000054068022 187272447 /nfs/dbraw/zinc/27/24/47/187272447.db2.gz GYADPPJIZZBFPK-SSDOTTSWSA-N 0 2 245.279 -1.356 10 0 BAAELN NC(=O)C1=Nc2c(=O)nc(N)[nH]c2NC1 ZINC000062611003 181216439 /nfs/dbraw/zinc/21/64/39/181216439.db2.gz DLTHRVDCJOFAHC-UHFFFAOYSA-N 0 2 208.181 -1.665 10 0 in-vitro BAAELN N[C@@]1(c2nn[nH]n2)CCS(=O)(=O)C1 ZINC000062963464 349292623 /nfs/dbraw/zinc/29/26/23/349292623.db2.gz SEPHKMQUCSYIQR-YFKPBYRVSA-N 0 2 203.227 -1.828 10 0 BAAELN N[C@]1(c2nn[nH]n2)CCS(=O)(=O)C1 ZINC000062963465 349292585 /nfs/dbraw/zinc/29/25/85/349292585.db2.gz SEPHKMQUCSYIQR-RXMQYKEDSA-N 0 2 203.227 -1.828 10 0 BAAELN O=C(Cn1[nH]c(=O)ccc1=O)N1CCOCC1 ZINC000070237247 182075518 /nfs/dbraw/zinc/07/55/18/182075518.db2.gz GBPATGJZMQDACU-UHFFFAOYSA-N 0 2 239.231 -1.192 10 0 BAAELN C[C@@](O)(C[N@H+]1CCNC(=O)C1)C(=O)[O-] ZINC000070714064 361744749 /nfs/dbraw/zinc/74/47/49/361744749.db2.gz RZTBEPMIKKTBHJ-MRVPVSSYSA-N 0 2 202.210 -1.746 10 0 BAAELN C[C@@](O)(C[N@@H+]1CCNC(=O)C1)C(=O)[O-] ZINC000070714064 361744744 /nfs/dbraw/zinc/74/47/44/361744744.db2.gz RZTBEPMIKKTBHJ-MRVPVSSYSA-N 0 2 202.210 -1.746 10 0 BAAELN C[C@](O)(C[N@H+]1CCNC(=O)C1)C(=O)[O-] ZINC000070714065 361744422 /nfs/dbraw/zinc/74/44/22/361744422.db2.gz RZTBEPMIKKTBHJ-QMMMGPOBSA-N 0 2 202.210 -1.746 10 0 BAAELN C[C@](O)(C[N@@H+]1CCNC(=O)C1)C(=O)[O-] ZINC000070714065 361744418 /nfs/dbraw/zinc/74/44/18/361744418.db2.gz RZTBEPMIKKTBHJ-QMMMGPOBSA-N 0 2 202.210 -1.746 10 0 BAAELN Cn1cnnc1CCN1C(=O)NC(=O)C1=O ZINC000070961129 180792262 /nfs/dbraw/zinc/79/22/62/180792262.db2.gz BWACCSOGTHQFIU-UHFFFAOYSA-N 0 2 223.192 -1.564 10 0 BAAELN [NH3+][C@H](Cc1c[nH+]cn1CC(=O)[O-])C(=O)[O-] ZINC000072266095 384883295 /nfs/dbraw/zinc/88/32/95/384883295.db2.gz CHEAAAHBJYHHLA-ZCFIWIBFSA-N 0 2 213.193 -1.078 10 0 BAAELN [NH3+][C@@H](Cc1cn(CC(=O)[O-])c[nH+]1)C(=O)[O-] ZINC000072266116 384887772 /nfs/dbraw/zinc/88/77/72/384887772.db2.gz YGHNMJPZLRGDPH-LURJTMIESA-N 0 2 213.193 -1.078 10 0 BAAELN O=S([O-])[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000077301970 386160473 /nfs/dbraw/zinc/16/04/73/386160473.db2.gz WGYFMHXMHSNFFA-PQMKYFCFSA-N 0 2 227.238 -3.419 10 0 in-vitro BAAELN O=S([O-])[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000077301972 384401125 /nfs/dbraw/zinc/40/11/25/384401125.db2.gz WGYFMHXMHSNFFA-RWOPYEJCSA-N 0 2 227.238 -3.419 10 0 in-vitro BAAELN NC(=O)C[C@@H]([NH3+])C(=O)NCCc1c[nH+]c[nH]1 ZINC000083353880 181242262 /nfs/dbraw/zinc/24/22/62/181242262.db2.gz IAJBKTZKQVWZQA-SSDOTTSWSA-N 0 2 225.252 -1.729 10 0 BAAELN O=S(=O)([O-])CC[N@H+](CO)C(CO)CO ZINC000083409137 388051839 /nfs/dbraw/zinc/05/18/39/388051839.db2.gz GQIJAIFTYFZHJE-UHFFFAOYSA-N 0 2 229.254 -2.521 10 0 BAAELN O=S(=O)([O-])CC[N@@H+](CO)C(CO)CO ZINC000083409137 388051836 /nfs/dbraw/zinc/05/18/36/388051836.db2.gz GQIJAIFTYFZHJE-UHFFFAOYSA-N 0 2 229.254 -2.521 10 0 BAAELN C[C@H](CNC(=O)C[NH3+])[NH+]1CCOCC1 ZINC000083883719 644412551 /nfs/dbraw/zinc/41/25/51/644412551.db2.gz IRVVMDZRIZIHPS-MRVPVSSYSA-N 0 2 201.270 -1.218 10 0 BAAELN C[C@@H](CNC(=O)C(=O)[O-])[NH+]1CCOCC1 ZINC000083883727 384342639 /nfs/dbraw/zinc/34/26/39/384342639.db2.gz GWAIUPIWHUJYAN-ZETCQYMHSA-N 0 2 216.237 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