smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+](CC)CC)[C@H]1O ZINC000012483722 276901914 /nfs/dbraw/zinc/90/19/14/276901914.db2.gz XDQCTMHLIFUWCT-NJMOYASZSA-N 1 0 299.371 -0.333 40 30 biogenic,in-vitro CBEBRO C[n+]1ccc(C(=O)NCC[N+](C)(C)C)cc1/C=N/[O-] ZINC000001895559 351307123 /nfs/dbraw/zinc/30/71/23/351307123.db2.gz XUAYSZSGAXLHNT-UHFFFAOYSA-P 1 0 266.345 -0.245 40 30 CBEBRO C#CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCCOC)O1 ZINC000030878920 351375503 /nfs/dbraw/zinc/37/55/03/351375503.db2.gz LMPLZHFNVGKLIL-IHRRRGAJSA-N 1 0 298.383 -0.387 40 30 biogenic,in-vitro CBEBRO [NH3+][C@@H](CCCC[N@H+]1[C@@H](C=O)CC[C@@H]1CO)C(=O)[O-] ZINC000263619588 220261372 /nfs/dbraw/zinc/26/13/72/220261372.db2.gz ZKXCGDKQGVGXIB-MXWKQRLJSA-N 1 0 258.318 -0.407 40 30 CBEBRO NC(=[NH2+])NN=C1C=CC(=N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000033694684 411624556 /nfs/dbraw/zinc/62/45/56/411624556.db2.gz IRHATBXABDEYNV-JTQLQIEISA-N 1 0 281.341 -0.420 40 30 CBEBRO CC(=O)OCCn1c(C[N+](C)=O)ncc1[N+](=O)[O-] ZINC000008642442 527116457 /nfs/dbraw/zinc/11/64/57/527116457.db2.gz SATFZFAXBMDKGM-WDZFZDKYSA-N 1 0 256.218 -0.087 40 30 CBEBRO CC(=NNC1=NCCN1)c1cnn(C2=[NH+]CCN2)c1C ZINC000005760343 170137850 /nfs/dbraw/zinc/13/78/50/170137850.db2.gz NMNWUCXVWMULRA-QGMBQPNBSA-N 1 0 274.332 -0.728 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CC/N=C/c2ccncc2)C1 ZINC000005906151 170153063 /nfs/dbraw/zinc/15/30/63/170153063.db2.gz KQEMUHACAPHLBH-CUJVOCRZSA-N 1 0 283.353 -0.752 40 30 CBEBRO O=S1(=O)C[C@H]([NH2+]CC/N=C/c2ccncc2)[C@H](O)C1 ZINC000005906156 170153144 /nfs/dbraw/zinc/15/31/44/170153144.db2.gz KQEMUHACAPHLBH-LWXDJZAGSA-N 1 0 283.353 -0.752 40 30 CBEBRO CCCCCCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000043422680 175039022 /nfs/dbraw/zinc/03/90/22/175039022.db2.gz ZRRNJJURLBXWLL-YIYPIFLZSA-N 1 0 293.404 -0.628 40 30 CBEBRO C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCCC2)[C@H]1O ZINC000012529665 351334199 /nfs/dbraw/zinc/33/41/99/351334199.db2.gz NODCTNPTYKGART-NJMOYASZSA-N 1 0 297.355 -0.579 40 30 biogenic,in-vitro CBEBRO CC(=NNC1=NCCN1)c1cn(C2=[NH+]CCN2)nc1C ZINC000031794254 351377947 /nfs/dbraw/zinc/37/79/47/351377947.db2.gz LSORHLXYJIRUAX-CAOOACKPSA-N 1 0 274.332 -0.728 40 30 in-vitro CBEBRO CCCC[NH2+]C[C@@H](O)[C@H](O)COS(C)(=O)=O ZINC000001639729 169730925 /nfs/dbraw/zinc/73/09/25/169730925.db2.gz OMDVOMQOHFAJNU-RKDXNWHRSA-N 1 0 255.336 -0.926 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@H]([NH2+]CC/N=C/c2ccccc2)C1 ZINC000005899276 170152273 /nfs/dbraw/zinc/15/22/73/170152273.db2.gz YIPBWEKAMSCIRL-NCRBREQGSA-N 1 0 282.365 -0.147 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@H]([NH2+]CC/N=C/c2ccoc2)C1 ZINC000005906405 170153323 /nfs/dbraw/zinc/15/33/23/170153323.db2.gz URDARHCOXKNPKU-DSSBGTQQSA-N 1 0 272.326 -0.554 40 30 CBEBRO CCCC[NH2+]C[C@H](O)[C@H](O)COS(C)(=O)=O ZINC000005973554 170164429 /nfs/dbraw/zinc/16/44/29/170164429.db2.gz OMDVOMQOHFAJNU-DTWKUNHWSA-N 1 0 255.336 -0.926 40 30 CBEBRO NC(=O)N(O)C=c1ccc(=C[N+](=O)C(N)=O)cc1 ZINC000104065592 534972029 /nfs/dbraw/zinc/97/20/29/534972029.db2.gz DQJIIHUZYPCSSJ-FUJGBLOQSA-N 1 0 250.214 -0.298 40 30 CBEBRO CCOC(=O)C[n+]1cccc(S(=O)(=O)NC)c1 ZINC000005493330 351322611 /nfs/dbraw/zinc/32/26/11/351322611.db2.gz SBHFTVFUALRVDA-UHFFFAOYSA-N 1 0 259.307 -0.555 40 30 CBEBRO [NH3+][C@@H](CCCC[N@H+]1[C@@H](C=O)CC[C@H]1CO)C(=O)[O-] ZINC000209812726 372866867 /nfs/dbraw/zinc/86/68/67/372866867.db2.gz ZKXCGDKQGVGXIB-VWYCJHECSA-N 1 0 258.318 -0.407 40 30 CBEBRO [NH3+][C@@H](CCCC[N@@H+]1[C@@H](CO)CC[C@H]1C=O)C(=O)[O-] ZINC000263619587 372914267 /nfs/dbraw/zinc/91/42/67/372914267.db2.gz ZKXCGDKQGVGXIB-AXFHLTTASA-N 1 0 258.318 -0.407 40 30 CBEBRO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CC/N=C/c2ccccc2)C1 ZINC000005899279 170152216 /nfs/dbraw/zinc/15/22/16/170152216.db2.gz YIPBWEKAMSCIRL-SHFBUDTHSA-N 1 0 282.365 -0.147 40 30 CBEBRO C#CCNC(=O)[C@H]1O[C@H](CC[N@@H+](C)CC#C)CC[C@@H]1O ZINC000030879163 544417889 /nfs/dbraw/zinc/41/78/89/544417889.db2.gz HGIIYTPBHDDCEC-IHRRRGAJSA-N 1 0 278.352 -0.401 40 30 biogenic,in-vitro CBEBRO CC(C=NNC1=[NH+]CCCN1)=NN=C1NCCCN1 ZINC000104309877 351790338 /nfs/dbraw/zinc/79/03/38/351790338.db2.gz ULHBLNLYPOIXDV-VAQFQWRASA-N 1 0 264.337 -0.774 40 30 CBEBRO CN1CCN(CC#N)C(=O)C12CC[NH+]([C@H]1CCOC1)CC2 ZINC000096230112 351774028 /nfs/dbraw/zinc/77/40/28/351774028.db2.gz XLHCAHSMEQCBAC-ZDUSSCGKSA-N 1 0 292.383 -0.093 40 30 CBEBRO C[NH+](C)CCNC(=O)c1cccc(C(=O)N=C(N)N)c1 ZINC000252499929 372897455 /nfs/dbraw/zinc/89/74/55/372897455.db2.gz SJGFFXXCFGEGGX-UHFFFAOYSA-N 1 0 277.328 -0.608 40 30 CBEBRO CC(C=NNC1=[NH+]CCCN1)=NN=C1NCCCN1 ZINC000008665445 170344721 /nfs/dbraw/zinc/34/47/21/170344721.db2.gz ULHBLNLYPOIXDV-WIBPKFNESA-N 1 0 264.337 -0.774 40 30 CBEBRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccc(C#N)c2)[C@@H]1O ZINC000077263833 177246547 /nfs/dbraw/zinc/24/65/47/177246547.db2.gz GARWTNUFFXTHEF-KFWWJZLASA-N 1 0 289.335 -0.088 40 30 biogenic,in-vitro CBEBRO C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952845036 790933425 /nfs/dbraw/zinc/93/34/25/790933425.db2.gz ZPZSSNRPROYXAG-PZWNZHSQSA-N 1 0 294.311 -0.606 40 30 biogenic,in-vitro CBEBRO Cc1c(C)[n+]([O-])c2cc(C[N+](=O)CCO)ccc2[n+]1[O-] ZINC000017107659 351346735 /nfs/dbraw/zinc/34/67/35/351346735.db2.gz FUGXLYPFLNKJAD-ZSOIEALJSA-N 1 0 277.280 -0.355 40 30 CBEBRO CC(=O)OCCn1c(C[N+](C)=O)ncc1[N+](=O)[O-] ZINC000001560974 351303550 /nfs/dbraw/zinc/30/35/50/351303550.db2.gz SATFZFAXBMDKGM-IZZDOVSWSA-N 1 0 256.218 -0.087 40 30 CBEBRO CC(=O)OCC[N+](=O)Cc1ncc([N+](=O)[O-])n1C ZINC000104155215 351789287 /nfs/dbraw/zinc/78/92/87/351789287.db2.gz OUYMQNIHUBIBNN-WUXMJOGZSA-N 1 0 256.218 -0.179 40 30 CBEBRO O=C([C@H]1CCC[N@H+](C[C@H]2CO2)C1)N1CCOCC1 ZINC000242688555 372881657 /nfs/dbraw/zinc/88/16/57/372881657.db2.gz VSIHVJRZLXDJMU-RYUDHWBXSA-N 1 0 254.330 -0.044 40 30 CBEBRO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CC/N=C/c2ccncc2)C1 ZINC000005906146 170153190 /nfs/dbraw/zinc/15/31/90/170153190.db2.gz KQEMUHACAPHLBH-CDXFXEMCSA-N 1 0 283.353 -0.752 40 30 CBEBRO CCCC[NH2+]C[C@H](O)[C@@H](O)COS(C)(=O)=O ZINC000005973555 170164358 /nfs/dbraw/zinc/16/43/58/170164358.db2.gz OMDVOMQOHFAJNU-IUCAKERBSA-N 1 0 255.336 -0.926 40 30 CBEBRO CCOc1cc(C=NNC(N)=[NH2+])ccc1OCC(N)=O ZINC000006912127 170254800 /nfs/dbraw/zinc/25/48/00/170254800.db2.gz ZUHWMAVBMFVRNU-OMCISZLKSA-N 1 0 279.300 -0.443 40 30 CBEBRO CC(=O)OCCn1c(C[N+](=O)CCO)ncc1[N+](=O)[O-] ZINC000017021138 351345699 /nfs/dbraw/zinc/34/56/99/351345699.db2.gz XUONIVGJZIVZIH-GHXNOFRVSA-N 1 0 286.244 -0.724 40 30 CBEBRO Cc1c(C)[n+]([O-])c2cc(C[N+](=O)CCO)ccc2[n+]1[O-] ZINC000104200969 351789476 /nfs/dbraw/zinc/78/94/76/351789476.db2.gz FUGXLYPFLNKJAD-RIYZIHGNSA-N 1 0 277.280 -0.355 40 30 CBEBRO C#CCN1CCCN(C2CC[NH2+]CC2)S1(=O)=O ZINC000409434631 353927820 /nfs/dbraw/zinc/92/78/20/353927820.db2.gz ZKKRKIYREVHYDE-UHFFFAOYSA-N 1 0 257.359 -0.376 40 30 CBEBRO O=C([C@@H]1CCC[N@H+](C[C@H]2CO2)C1)N1CCOCC1 ZINC000242688554 372881996 /nfs/dbraw/zinc/88/19/96/372881996.db2.gz VSIHVJRZLXDJMU-NEPJUHHUSA-N 1 0 254.330 -0.044 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CC/N=C/c2ccccc2)C1 ZINC000005899288 170151901 /nfs/dbraw/zinc/15/19/01/170151901.db2.gz YIPBWEKAMSCIRL-CRFVKXMPSA-N 1 0 282.365 -0.147 40 30 CBEBRO CCCC[NH2+]C[C@@H](O)[C@@H](O)COS(C)(=O)=O ZINC000005973560 170164303 /nfs/dbraw/zinc/16/43/03/170164303.db2.gz OMDVOMQOHFAJNU-BDAKNGLRSA-N 1 0 255.336 -0.926 40 30 CBEBRO C=C(C)Cn1c(NCCC[NH3+])nc2c1c(=O)[nH]c(=O)n2C ZINC000006293578 170189091 /nfs/dbraw/zinc/18/90/91/170189091.db2.gz LXZFCOKEWOHMDK-UHFFFAOYSA-N 1 0 292.343 -0.240 40 30 CBEBRO CC(=NNC1=NCCN1)c1cn(C2=[NH+]CCN2)nc1C ZINC000013099555 351335067 /nfs/dbraw/zinc/33/50/67/351335067.db2.gz LSORHLXYJIRUAX-IUXPMGMMSA-N 1 0 274.332 -0.728 40 30 in-vitro CBEBRO C[NH+](C)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O ZINC000004897289 351322711 /nfs/dbraw/zinc/32/27/11/351322711.db2.gz HZVYQMHRWVQRJD-RBXMUDONSA-N 1 0 251.304 -0.941 40 30 CBEBRO CCCCCCCC[NH2+]C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000100122976 351780717 /nfs/dbraw/zinc/78/07/17/351780717.db2.gz ZRRNJJURLBXWLL-RFGFWPKPSA-N 1 0 293.404 -0.628 40 30 CBEBRO CC(C=NNC1=[NH+]CCCN1)=NN=C1NCCCN1 ZINC000104309882 351790278 /nfs/dbraw/zinc/79/02/78/351790278.db2.gz ULHBLNLYPOIXDV-JCDHFMOQSA-N 1 0 264.337 -0.774 40 30 CBEBRO O=S1(=O)C[C@H]([NH2+]CC/N=C/c2ccccc2)[C@H](O)C1 ZINC000005899291 170151877 /nfs/dbraw/zinc/15/18/77/170151877.db2.gz YIPBWEKAMSCIRL-RQFBLELKSA-N 1 0 282.365 -0.147 40 30 CBEBRO C#CCNC(=O)[C@H]1O[C@H](CC[NH+]2CCOCC2)CC[C@@H]1O ZINC000030879195 275384322 /nfs/dbraw/zinc/38/43/22/275384322.db2.gz QAEOWIKEOLVRSG-IHRRRGAJSA-N 1 0 296.367 -0.633 40 30 biogenic,in-vitro CBEBRO C[NH+](C)[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O ZINC000004897286 326812811 /nfs/dbraw/zinc/81/28/11/326812811.db2.gz HZVYQMHRWVQRJD-XAVMHZPKSA-N 1 0 251.304 -0.941 40 30 CBEBRO CC(C)[NH+]1CCN(CCOS(C)(=O)=O)CC1 ZINC000199745291 567048703 /nfs/dbraw/zinc/04/87/03/567048703.db2.gz HDBROBNBGJHTHO-UHFFFAOYSA-N 1 0 250.364 -0.011 40 30 CBEBRO O=C(C[n+]1ccc(/C=N/O)cc1)N1CCOCC1 ZINC000001765832 351305515 /nfs/dbraw/zinc/30/55/15/351305515.db2.gz MYJZAZYBNQJXMS-UHFFFAOYSA-O 1 0 250.278 -0.359 40 30 CBEBRO CC(C=NNC1=[NH+]CCCN1)=NN=C1NCCCN1 ZINC000018154524 351347649 /nfs/dbraw/zinc/34/76/49/351347649.db2.gz ULHBLNLYPOIXDV-GONBZBRSSA-N 1 0 264.337 -0.774 40 30 CBEBRO CC(=O)OCCn1c(C[N+](=O)CCO)ncc1[N+](=O)[O-] ZINC000001731598 169751968 /nfs/dbraw/zinc/75/19/68/169751968.db2.gz XUONIVGJZIVZIH-KPKJPENVSA-N 1 0 286.244 -0.724 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CC/N=C/c2ccoc2)C1 ZINC000005906424 170153357 /nfs/dbraw/zinc/15/33/57/170153357.db2.gz URDARHCOXKNPKU-RRFMWMSESA-N 1 0 272.326 -0.554 40 30 CBEBRO CC(=O)OCC[N+](=O)Cc1ncc([N+](=O)[O-])n1C ZINC000013281737 326838908 /nfs/dbraw/zinc/83/89/08/326838908.db2.gz OUYMQNIHUBIBNN-SDQBBNPISA-N 1 0 256.218 -0.179 40 30 CBEBRO NC(=O)N(O)C=c1ccc(=C[N+](=O)C(N)=O)cc1 ZINC000001598277 534972096 /nfs/dbraw/zinc/97/20/96/534972096.db2.gz DQJIIHUZYPCSSJ-ACFHMISVSA-N 1 0 250.214 -0.298 40 30 CBEBRO C[n+]1cc(C(=O)NCC[N+](C)(C)C)ccc1/C=N/[O-] ZINC000005024845 170057206 /nfs/dbraw/zinc/05/72/06/170057206.db2.gz KXIKACZTXVJNGZ-UHFFFAOYSA-P 1 0 266.345 -0.245 40 30 CBEBRO Cc1ccc(S(=O)(=O)N=C(N)NC(N)=[NH2+])cc1 ZINC000001608931 280925285 /nfs/dbraw/zinc/92/52/85/280925285.db2.gz JSAIXJLYHXQTIS-UHFFFAOYSA-N 1 0 255.303 -0.519 40 30 CBEBRO C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)[N@H+]1C ZINC000022923466 351356972 /nfs/dbraw/zinc/35/69/72/351356972.db2.gz AYZKMMGUTNRQPU-SCRDCRAPSA-N 1 0 292.383 -0.981 40 30 biogenic,in-vitro CBEBRO CN1CCN(CC#N)C(=O)C12CC[NH+]([C@@H]1CCOC1)CC2 ZINC000096230111 351774155 /nfs/dbraw/zinc/77/41/55/351774155.db2.gz XLHCAHSMEQCBAC-CYBMUJFWSA-N 1 0 292.383 -0.093 40 30 CBEBRO [NH3+][C@@H](CCCC[N@H+]1[C@H](C=O)CC[C@H]1CO)C(=O)[O-] ZINC000209812756 372866634 /nfs/dbraw/zinc/86/66/34/372866634.db2.gz ZKXCGDKQGVGXIB-DCAQKATOSA-N 1 0 258.318 -0.407 40 30 CBEBRO C[n+]1ccccc1/C(=N/[O-])C(=O)NCC[N+](C)(C)C ZINC000005018107 170056198 /nfs/dbraw/zinc/05/61/98/170056198.db2.gz VVJFHSHJRIIQRZ-UHFFFAOYSA-P 1 0 266.345 -0.488 40 30 CBEBRO C[NH+](C)[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O ZINC000004897287 326812724 /nfs/dbraw/zinc/81/27/24/326812724.db2.gz HZVYQMHRWVQRJD-MAUMQABQSA-N 1 0 251.304 -0.941 40 30 CBEBRO C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O ZINC000020503931 351353422 /nfs/dbraw/zinc/35/34/22/351353422.db2.gz SKRPBSTWXBATNS-MELADBBJSA-N 1 0 299.440 -0.189 40 30 biogenic,in-vitro CBEBRO CC(=O)N(C)[n+]1cnn(CC(=O)OC(C)(C)C)c1 ZINC000001639083 169731054 /nfs/dbraw/zinc/73/10/54/169731054.db2.gz RJQDATBWLVZVAA-UHFFFAOYSA-N 1 0 255.298 -0.373 40 30 CBEBRO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CC/N=C/c2ccoc2)C1 ZINC000005906411 170153235 /nfs/dbraw/zinc/15/32/35/170153235.db2.gz URDARHCOXKNPKU-XPQJHZRLSA-N 1 0 272.326 -0.554 40 30 CBEBRO O=S1(=O)C[C@H](O)[C@H]([NH2+]CC/N=C/c2ccncc2)C1 ZINC000005906142 170153242 /nfs/dbraw/zinc/15/32/42/170153242.db2.gz KQEMUHACAPHLBH-INGDVHDHSA-N 1 0 283.353 -0.752 40 30 CBEBRO NC(=[NH2+])NN=C1C=CC(=N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000033694683 295006260 /nfs/dbraw/zinc/00/62/60/295006260.db2.gz IRHATBXABDEYNV-SNVBAGLBSA-N 1 0 281.341 -0.420 40 30 CBEBRO C[NH+](C)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O ZINC000004897288 326812773 /nfs/dbraw/zinc/81/27/73/326812773.db2.gz HZVYQMHRWVQRJD-BZNPZCIMSA-N 1 0 251.304 -0.941 40 30 CBEBRO CSC(=N)NN=CC(=CNNC(=[NH2+])SC)[N+](=O)[O-] ZINC000104831826 186026724 /nfs/dbraw/zinc/02/67/24/186026724.db2.gz JBHZBPGXXNZPJA-HULALXFYSA-N 1 0 291.362 -0.041 40 30 CBEBRO CS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O ZINC000001674783 351305014 /nfs/dbraw/zinc/30/50/14/351305014.db2.gz DBIGHPPNXATHOF-UHFFFAOYSA-N 1 0 289.375 -0.691 40 30 in-man CBEBRO O=S1(=O)C[C@H]([NH2+]CC/N=C/c2ccoc2)[C@H](O)C1 ZINC000005906433 170153067 /nfs/dbraw/zinc/15/30/67/170153067.db2.gz URDARHCOXKNPKU-YDZPGJJXSA-N 1 0 272.326 -0.554 40 30 CBEBRO NC(=O)N(O)C=c1ccc(=C[N+](=O)C(N)=O)cc1 ZINC000017013800 534972996 /nfs/dbraw/zinc/97/29/96/534972996.db2.gz DQJIIHUZYPCSSJ-GFIWHYBVSA-N 1 0 250.214 -0.298 40 30 CBEBRO NNc1ccc(C(=O)ON2C(=O)CCC2=O)c[nH+]1 ZINC000000012619 351298493 /nfs/dbraw/zinc/29/84/93/351298493.db2.gz XGKCDJAWQUZXSJ-UHFFFAOYSA-N 1 0 250.214 -0.412 40 30 CBEBRO CC(=NNC1=NCCN1)c1cnn(C2=[NH+]CCN2)c1C ZINC000017175296 351346815 /nfs/dbraw/zinc/34/68/15/351346815.db2.gz NMNWUCXVWMULRA-LSCVHKIXSA-N 1 0 274.332 -0.728 40 30 CBEBRO CCCCCCCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000043422682 175038937 /nfs/dbraw/zinc/03/89/37/175038937.db2.gz ZRRNJJURLBXWLL-AAVRWANBSA-N 1 0 293.404 -0.628 40 30 CBEBRO