smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCNc1nc(NCO)[nH+]c(NCO)n1 ZINC000001438251 183103472 /nfs/dbraw/zinc/10/34/72/183103472.db2.gz USDJGQLNFPZEON-UHFFFAOYSA-N 1 2 216.201 -2.043 50 0 BAAALO Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-] ZINC000001532910 342702498 /nfs/dbraw/zinc/70/24/98/342702498.db2.gz MYYIAHXIVFADCU-QMMMGPOBSA-N 1 2 240.263 -1.119 50 0 endogenous,in-man BAAALO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001589437 342704474 /nfs/dbraw/zinc/70/44/74/342704474.db2.gz KRBMQYPTDYSENE-BQBZGAKWSA-N 1 2 242.235 -2.159 50 0 endogenous,in-man BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000002040854 181367735 /nfs/dbraw/zinc/36/77/35/181367735.db2.gz CQOVPNPJLQNMDC-ZETCQYMHSA-N 1 2 226.236 -1.130 50 0 endogenous,world BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000002040854 181367734 /nfs/dbraw/zinc/36/77/34/181367734.db2.gz CQOVPNPJLQNMDC-ZETCQYMHSA-N 1 2 226.236 -1.130 50 0 endogenous,world BAAALO [NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000004533503 181354504 /nfs/dbraw/zinc/35/45/04/181354504.db2.gz YIWFXZNIBQBFHR-LURJTMIESA-N 1 2 212.209 -1.520 50 0 endogenous,in-man BAAALO [NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000004533503 181354501 /nfs/dbraw/zinc/35/45/01/181354501.db2.gz YIWFXZNIBQBFHR-LURJTMIESA-N 1 2 212.209 -1.520 50 0 endogenous,in-man BAAALO [NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000004533504 181353409 /nfs/dbraw/zinc/35/34/09/181353409.db2.gz YIWFXZNIBQBFHR-ZCFIWIBFSA-N 1 2 212.209 -1.520 50 0 endogenous,in-man BAAALO [NH3+]CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000004533504 181353407 /nfs/dbraw/zinc/35/34/07/181353407.db2.gz YIWFXZNIBQBFHR-ZCFIWIBFSA-N 1 2 212.209 -1.520 50 0 endogenous,in-man BAAALO [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000004533525 342748778 /nfs/dbraw/zinc/74/87/78/342748778.db2.gz KRBMQYPTDYSENE-RQJHMYQMSA-N 1 2 242.235 -2.159 50 0 endogenous,in-man BAAALO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533526 342748791 /nfs/dbraw/zinc/74/87/91/342748791.db2.gz KRBMQYPTDYSENE-NKWVEPMBSA-N 1 2 242.235 -2.159 50 0 endogenous,in-man BAAALO [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533527 342748925 /nfs/dbraw/zinc/74/89/25/342748925.db2.gz KRBMQYPTDYSENE-RNFRBKRXSA-N 1 2 242.235 -2.159 50 0 endogenous,in-man BAAALO Nc1no[n+]([O-])c1C(=O)NCCc1c[nH]c[nH+]1 ZINC000005886110 386430750 /nfs/dbraw/zinc/43/07/50/386430750.db2.gz GJRNIMNAEDELEP-UHFFFAOYSA-N 1 2 238.207 -1.414 50 0 BAAALO Nc1no[n+]([O-])c1C(=O)NCCc1c[nH+]c[nH]1 ZINC000005886110 386430742 /nfs/dbraw/zinc/43/07/42/386430742.db2.gz GJRNIMNAEDELEP-UHFFFAOYSA-N 1 2 238.207 -1.414 50 0 BAAALO [NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000008583964 181369182 /nfs/dbraw/zinc/36/91/82/181369182.db2.gz CQOVPNPJLQNMDC-SSDOTTSWSA-N 1 2 226.236 -1.130 50 0 world BAAALO [NH3+]CCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000008583964 181369181 /nfs/dbraw/zinc/36/91/81/181369181.db2.gz CQOVPNPJLQNMDC-SSDOTTSWSA-N 1 2 226.236 -1.130 50 0 world BAAALO O=c1nncc(NCC[NH+]2CCOCC2)[nH]1 ZINC000011903593 183010043 /nfs/dbraw/zinc/01/00/43/183010043.db2.gz UKTPIVJITVHACR-UHFFFAOYSA-N 1 2 225.252 -1.091 50 0 BAAALO Nc1cc(=O)[nH]c(=O)n1CC[NH+]1CCOCC1 ZINC000013639034 342869179 /nfs/dbraw/zinc/86/91/79/342869179.db2.gz QDQSMKLZQUKEDL-UHFFFAOYSA-N 1 2 240.263 -1.549 50 0 BAAALO C[C@H](C(N)=O)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000014242230 342878650 /nfs/dbraw/zinc/87/86/50/342878650.db2.gz GTJRCUCJWBMVEY-SSDOTTSWSA-N 1 2 249.336 -1.126 50 0 BAAALO C[C@@H](C(N)=O)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000014242231 342878739 /nfs/dbraw/zinc/87/87/39/342878739.db2.gz GTJRCUCJWBMVEY-ZETCQYMHSA-N 1 2 249.336 -1.126 50 0 BAAALO COCCNC(=O)C[N@@H+](C)CC(=O)NC1CC1 ZINC000015572250 174320122 /nfs/dbraw/zinc/32/01/22/174320122.db2.gz GPBBUUOWXQVDJL-UHFFFAOYSA-N 1 2 243.307 -1.041 50 0 BAAALO COCCNC(=O)C[N@H+](C)CC(=O)NC1CC1 ZINC000015572250 174320120 /nfs/dbraw/zinc/32/01/20/174320120.db2.gz GPBBUUOWXQVDJL-UHFFFAOYSA-N 1 2 243.307 -1.041 50 0 BAAALO CN(Cn1c[n+](N[N+](=O)[O-])cn1)[N+](=O)[O-] ZINC000016513477 342911571 /nfs/dbraw/zinc/91/15/71/342911571.db2.gz PSUHKSGSCRWMJV-UHFFFAOYSA-N 1 2 218.153 -2.013 50 0 BAAALO N#CNC1=NCN(CC[NH+]2CCOCC2)CN1 ZINC000019322529 384762557 /nfs/dbraw/zinc/76/25/57/384762557.db2.gz WLUNUDKQTVHRPW-UHFFFAOYSA-N 1 2 238.295 -1.435 50 0 BAAALO NNC(=S)NCC[NH+]1CCOCC1 ZINC000019419060 342948239 /nfs/dbraw/zinc/94/82/39/342948239.db2.gz OBGPRENQQPWJOC-UHFFFAOYSA-N 1 2 204.299 -1.344 50 0 BAAALO O=c1[nH]cc(C[NH+]2CCOCC2)c(=O)[nH]1 ZINC000019606478 343141634 /nfs/dbraw/zinc/14/16/34/343141634.db2.gz MCFFNLIPFGEAOH-UHFFFAOYSA-N 1 2 211.221 -1.105 50 0 BAAALO C[NH+]1CCN(Cc2c(O)[nH]c(=O)[nH]c2=O)CC1 ZINC000019855238 173084766 /nfs/dbraw/zinc/08/47/66/173084766.db2.gz RKKPCHRYNIVTSE-UHFFFAOYSA-N 1 2 240.263 -1.484 50 0 BAAALO CCOC(=O)C(=O)NCC[NH+]1CCOCC1 ZINC000020184831 170183768 /nfs/dbraw/zinc/18/37/68/170183768.db2.gz UDRHIBCFNZWDRK-UHFFFAOYSA-N 1 2 230.264 -1.002 50 0 BAAALO Cn1c(C[NH+]2CCOCC2)cc(=O)n(C)c1=O ZINC000024032542 350216606 /nfs/dbraw/zinc/21/66/06/350216606.db2.gz VIYLWCSFLYTTTB-UHFFFAOYSA-N 1 2 239.275 -1.084 50 0 BAAALO NC(=[NH2+])N1CC[NH+](CCS(=O)(=O)[O-])CC1 ZINC000024868741 181188257 /nfs/dbraw/zinc/18/82/57/181188257.db2.gz DGRGCMOIETUFMM-UHFFFAOYSA-N 1 2 236.297 -1.615 50 0 BAAALO CC(C)C[N@@H+](CC(N)=O)CC(=O)NC(N)=O ZINC000026125510 343100835 /nfs/dbraw/zinc/10/08/35/343100835.db2.gz RDFDFYIAWNSHRW-UHFFFAOYSA-N 1 2 230.268 -1.375 50 0 BAAALO CC(C)C[N@H+](CC(N)=O)CC(=O)NC(N)=O ZINC000026125510 343100833 /nfs/dbraw/zinc/10/08/33/343100833.db2.gz RDFDFYIAWNSHRW-UHFFFAOYSA-N 1 2 230.268 -1.375 50 0 BAAALO CCS(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000031962533 350174096 /nfs/dbraw/zinc/17/40/96/350174096.db2.gz ORSMHNFVKYVWKU-UHFFFAOYSA-N 1 2 222.310 -1.054 50 0 BAAALO CS(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000033369568 385227032 /nfs/dbraw/zinc/22/70/32/385227032.db2.gz MJHXGCHBEBSXQK-UHFFFAOYSA-N 1 2 208.283 -1.444 50 0 BAAALO COCCOC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000035681313 174343731 /nfs/dbraw/zinc/34/37/31/174343731.db2.gz UQHWDKLFNYFSLN-SSDOTTSWSA-N 1 2 216.237 -1.346 50 0 BAAALO COCCOC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000035681314 174343595 /nfs/dbraw/zinc/34/35/95/174343595.db2.gz UQHWDKLFNYFSLN-ZETCQYMHSA-N 1 2 216.237 -1.346 50 0 BAAALO COC(=O)[C@@H]([NH3+])Cn1cc(C)c(=O)[nH]c1=O ZINC000036104504 343639295 /nfs/dbraw/zinc/63/92/95/343639295.db2.gz GOQUKIFKCPEBQX-LURJTMIESA-N 1 2 227.220 -1.655 50 0 BAAALO COC(=O)[C@H]([NH3+])Cn1cc(C)c(=O)[nH]c1=O ZINC000036104507 384748181 /nfs/dbraw/zinc/74/81/81/384748181.db2.gz GOQUKIFKCPEBQX-ZCFIWIBFSA-N 1 2 227.220 -1.655 50 0 BAAALO O=C1NC(=O)N(CCC[NH+]2CCOCC2)C1=O ZINC000037393652 343344529 /nfs/dbraw/zinc/34/45/29/343344529.db2.gz JWDKFGULYNGENK-UHFFFAOYSA-N 1 2 241.247 -1.213 50 0 BAAALO Cn1cnnc1C[NH2+][C@@H]1CC(=O)NC1=O ZINC000038007993 180794966 /nfs/dbraw/zinc/79/49/66/180794966.db2.gz DJXDIOMLUOUFNX-RXMQYKEDSA-N 1 2 209.209 -1.680 50 0 BAAALO O=C1NC(=O)N(CCn2cc[nH+]c2)C1=O ZINC000042542507 343443126 /nfs/dbraw/zinc/44/31/26/343443126.db2.gz LXKXWMGJOIDAGQ-UHFFFAOYSA-N 1 2 208.177 -1.039 50 0 BAAALO O=C(c1n[nH]c2c1C[NH2+]CC2)N1CCNC(=O)C1 ZINC000042783804 343453587 /nfs/dbraw/zinc/45/35/87/343453587.db2.gz PIYKNLIUEVPTIA-UHFFFAOYSA-N 1 2 249.274 -1.373 50 0 BAAALO CNC(=O)C[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000044892823 173273530 /nfs/dbraw/zinc/27/35/30/173273530.db2.gz RTCSYXIVTBCADO-UHFFFAOYSA-N 1 2 249.336 -1.254 50 0 BAAALO CCCC[N@@H+](CC(N)=O)CC(=O)NC(N)=O ZINC000048048420 342791714 /nfs/dbraw/zinc/79/17/14/342791714.db2.gz RIJRGZHETVZYED-UHFFFAOYSA-N 1 2 230.268 -1.231 50 0 BAAALO CCCC[N@H+](CC(N)=O)CC(=O)NC(N)=O ZINC000048048420 342791713 /nfs/dbraw/zinc/79/17/13/342791713.db2.gz RIJRGZHETVZYED-UHFFFAOYSA-N 1 2 230.268 -1.231 50 0 BAAALO C[NH+]1CCN(C(=O)c2c(N)no[n+]2[O-])CC1 ZINC000055174765 173071144 /nfs/dbraw/zinc/07/11/44/173071144.db2.gz MVWXIVJCYDIFAA-UHFFFAOYSA-N 1 2 227.224 -1.722 50 0 BAAALO COC(=O)[C@@H]1C[C@H](NC(=O)CO)C[N@H+]1C ZINC000065454664 385312756 /nfs/dbraw/zinc/31/27/56/385312756.db2.gz VQTFLRAFCUISJM-BQBZGAKWSA-N 1 2 216.237 -1.659 50 0 BAAALO COC(=O)[C@@H]1C[C@H](NC(=O)CO)C[N@@H+]1C ZINC000065454664 385312752 /nfs/dbraw/zinc/31/27/52/385312752.db2.gz VQTFLRAFCUISJM-BQBZGAKWSA-N 1 2 216.237 -1.659 50 0 BAAALO CN(Cc1[nH]cc[nH+]1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000065534795 385322714 /nfs/dbraw/zinc/32/27/14/385322714.db2.gz MKENFJMLYSHGHT-HTQZYQBOSA-N 1 2 245.304 -1.001 50 0 BAAALO COCCNC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000066152731 174322051 /nfs/dbraw/zinc/32/20/51/174322051.db2.gz KZAFXCPQPXOEHW-SSDOTTSWSA-N 1 2 215.253 -1.773 50 0 BAAALO COCCNC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000066152732 174321299 /nfs/dbraw/zinc/32/12/99/174321299.db2.gz KZAFXCPQPXOEHW-ZETCQYMHSA-N 1 2 215.253 -1.773 50 0 BAAALO COC(=O)[C@H]([NH3+])Cn1cc(Cl)c(=O)[nH]c1=O ZINC000067870493 388704511 /nfs/dbraw/zinc/70/45/11/388704511.db2.gz PIIWENKBNCNHKJ-RXMQYKEDSA-N 1 2 247.638 -1.310 50 0 biogenic,in-vitro BAAALO Cn1ccnc1C[NH2+][C@H]1CC(=O)NC1=O ZINC000070853104 384357271 /nfs/dbraw/zinc/35/72/71/384357271.db2.gz JGZJSSKSDZRDTO-LURJTMIESA-N 1 2 208.221 -1.075 50 0 BAAALO CCN(CC[NH+]1CCOCC1)C(=O)C(N)=O ZINC000071749829 384176560 /nfs/dbraw/zinc/17/65/60/384176560.db2.gz OHAOZTGOOUGVLE-UHFFFAOYSA-N 1 2 229.280 -1.348 50 0 BAAALO O=C(CO)C[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000071773623 384177316 /nfs/dbraw/zinc/17/73/16/384177316.db2.gz JQQXDZXXSDLRBC-ZCFIWIBFSA-N 1 2 207.251 -1.676 50 0 BAAALO O=C(CO)C[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000071773624 384178629 /nfs/dbraw/zinc/17/86/29/384178629.db2.gz JQQXDZXXSDLRBC-LURJTMIESA-N 1 2 207.251 -1.676 50 0 BAAALO C[N@H+]1CCO[C@H](Cn2nnc(C(N)=O)c2N)C1 ZINC000072233435 344519360 /nfs/dbraw/zinc/51/93/60/344519360.db2.gz DIJIGWSHIWJPGR-LURJTMIESA-N 1 2 240.267 -1.710 50 0 BAAALO C[N@@H+]1CCO[C@H](Cn2nnc(C(N)=O)c2N)C1 ZINC000072233435 344519358 /nfs/dbraw/zinc/51/93/58/344519358.db2.gz DIJIGWSHIWJPGR-LURJTMIESA-N 1 2 240.267 -1.710 50 0 BAAALO C[N@H+]1CCO[C@@H](Cn2nnc(C(N)=O)c2N)C1 ZINC000072233436 344519280 /nfs/dbraw/zinc/51/92/80/344519280.db2.gz DIJIGWSHIWJPGR-ZCFIWIBFSA-N 1 2 240.267 -1.710 50 0 BAAALO C[N@@H+]1CCO[C@@H](Cn2nnc(C(N)=O)c2N)C1 ZINC000072233436 344519279 /nfs/dbraw/zinc/51/92/79/344519279.db2.gz DIJIGWSHIWJPGR-ZCFIWIBFSA-N 1 2 240.267 -1.710 50 0 BAAALO CN(C)C(=O)Cn1nc2n(c1=O)CC[NH2+]C2 ZINC000085438237 172376951 /nfs/dbraw/zinc/37/69/51/172376951.db2.gz XAUAXJUZPBLGIH-UHFFFAOYSA-N 1 2 225.252 -1.764 50 0 BAAALO CC[NH+]1CCN(C(=O)Cc2nn[nH]n2)CC1 ZINC000095172634 385850265 /nfs/dbraw/zinc/85/02/65/385850265.db2.gz GIYNUWNCSDEUFH-UHFFFAOYSA-N 1 2 224.268 -1.094 50 0 BAAALO C[NH+]1CCN(C(=O)Cc2nn[nH]n2)CC1 ZINC000095189085 385850705 /nfs/dbraw/zinc/85/07/05/385850705.db2.gz XVOZSYKUVQXZCD-UHFFFAOYSA-N 1 2 210.241 -1.484 50 0 BAAALO [NH3+]CCNS(=O)(=O)NCC(F)(F)F ZINC000095884055 181396666 /nfs/dbraw/zinc/39/66/66/181396666.db2.gz PYPZKIGKXXCANI-UHFFFAOYSA-N 1 2 221.204 -1.069 50 0 BAAALO CCNC(=O)C[NH+]1CCN(CC(=O)OC)CC1 ZINC000096839895 170060050 /nfs/dbraw/zinc/06/00/50/170060050.db2.gz LLLZHIZNPLQBOU-UHFFFAOYSA-N 1 2 243.307 -1.087 50 0 BAAALO NC(=O)NC(=O)CN1CCn2cc[nH+]c2C1 ZINC000097201755 181254840 /nfs/dbraw/zinc/25/48/40/181254840.db2.gz QBCHTGWGUAVZRA-UHFFFAOYSA-N 1 2 223.236 -1.106 50 0 BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100004298 181368268 /nfs/dbraw/zinc/36/82/68/181368268.db2.gz LPRWJQIYUVKYCW-RQJHMYQMSA-N 1 2 226.236 -1.224 50 0 BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100004298 181368266 /nfs/dbraw/zinc/36/82/66/181368266.db2.gz LPRWJQIYUVKYCW-RQJHMYQMSA-N 1 2 226.236 -1.224 50 0 BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100004300 181367863 /nfs/dbraw/zinc/36/78/63/181367863.db2.gz LPRWJQIYUVKYCW-BQBZGAKWSA-N 1 2 226.236 -1.224 50 0 BAAALO [NH3+]CCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100004300 181367862 /nfs/dbraw/zinc/36/78/62/181367862.db2.gz LPRWJQIYUVKYCW-BQBZGAKWSA-N 1 2 226.236 -1.224 50 0 BAAALO C[NH+]1CCN(Cc2c(O)[nH]c(=O)[nH]c2=O)CC1 ZINC000100164566 173078286 /nfs/dbraw/zinc/07/82/86/173078286.db2.gz GUWDDZAUSUURIU-UHFFFAOYSA-N 1 2 240.263 -1.784 50 0 BAAALO C[NH+]1CCN(c2c(=O)c(=O)c2NCCO)CC1 ZINC000101679681 173094139 /nfs/dbraw/zinc/09/41/39/173094139.db2.gz CMBZGYWSOOEXFD-UHFFFAOYSA-N 1 2 239.275 -1.561 50 0 BAAALO Cn1cnnc1C[NH2+][C@H]1CC(=O)NC1=O ZINC000103337537 410888123 /nfs/dbraw/zinc/88/81/23/410888123.db2.gz DJXDIOMLUOUFNX-YFKPBYRVSA-N 1 2 209.209 -1.680 50 0 BAAALO Cn1ccnc1C[NH2+][C@@H]1CC(=O)NC1=O ZINC000109235479 566352216 /nfs/dbraw/zinc/35/22/16/566352216.db2.gz JGZJSSKSDZRDTO-ZCFIWIBFSA-N 1 2 208.221 -1.075 50 0 BAAALO Cn1ccc(C[NH2+][C@@H]2CC(=O)NC2=O)n1 ZINC000124732515 191143362 /nfs/dbraw/zinc/14/33/62/191143362.db2.gz LSGFGIQIGDAHFY-SSDOTTSWSA-N 1 2 208.221 -1.075 50 0 BAAALO Cn1ccc(C[NH2+][C@H]2CC(=O)NC2=O)n1 ZINC000124732682 191143402 /nfs/dbraw/zinc/14/34/02/191143402.db2.gz LSGFGIQIGDAHFY-ZETCQYMHSA-N 1 2 208.221 -1.075 50 0 BAAALO O=C1C[C@@H]([NH2+]Cc2ccncn2)C(=O)N1 ZINC000236410764 388595513 /nfs/dbraw/zinc/59/55/13/388595513.db2.gz JMTKKISNSMJJGP-SSDOTTSWSA-N 1 2 206.205 -1.019 50 0 BAAALO O=C1C[C@H]([NH2+]Cc2ccncn2)C(=O)N1 ZINC000236413570 388596126 /nfs/dbraw/zinc/59/61/26/388596126.db2.gz JMTKKISNSMJJGP-ZETCQYMHSA-N 1 2 206.205 -1.019 50 0 BAAALO Cn1nccc1NC(=O)CN1CC[NH2+]CC1=O ZINC000237680161 388596143 /nfs/dbraw/zinc/59/61/43/388596143.db2.gz NUJPBVCBMHNFQX-UHFFFAOYSA-N 1 2 237.263 -1.210 50 0 BAAALO CC(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000247918592 386733945 /nfs/dbraw/zinc/73/39/45/386733945.db2.gz GKFKHRICBSNZFM-HTQZYQBOSA-N 1 2 218.278 -1.396 50 0 BAAALO CC(=O)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000247918596 188193684 /nfs/dbraw/zinc/19/36/84/188193684.db2.gz GKFKHRICBSNZFM-JGVFFNPUSA-N 1 2 218.278 -1.396 50 0 BAAALO CC(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000247918601 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