smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])cc(CN2CC[NH+](C)CC2)c1O ZINC000019608797 356493315 /nfs/dbraw/zinc/49/33/15/356493315.db2.gz KBNBUMWBHVAHCL-UHFFFAOYSA-N 1 2 281.312 1.056 50 10 CDCALO Cc1nc(Nc2ccc(N)cc2)cc(N2CCOCC2)[nH+]1 ZINC000206579794 374177257 /nfs/dbraw/zinc/17/72/57/374177257.db2.gz VYVOREWGNIZQHO-UHFFFAOYSA-N 1 2 285.351 1.947 50 10 CDCALO CCn1ncc(C[NH2+]Cc2ccc(OC)c(C)c2)n1 ZINC000838921438 695214824 /nfs/dbraw/zinc/21/48/24/695214824.db2.gz AYNFYKPKDZIPTR-UHFFFAOYSA-N 1 2 260.341 1.905 50 10 CDCALO Cc1cc(=O)oc2c(C)c(O)c(C[NH+]3CCOCC3)cc12 ZINC000020646686 171269070 /nfs/dbraw/zinc/26/90/70/171269070.db2.gz DIFPGROGRYFHIN-UHFFFAOYSA-N 1 2 289.331 1.948 50 10 CDCALO CN(C)c1ccc(/C=C/C[NH+]2CCN(C=O)CC2)cc1 ZINC000023281717 356639030 /nfs/dbraw/zinc/63/90/30/356639030.db2.gz SXGSKOMNLSYOTG-ONEGZZNKSA-N 1 2 273.380 1.540 50 10 CDCALO CCN1C(=O)/C(=C/C=C2/OCC[N@@H+]2CC)SC1=S ZINC000004831644 170025483 /nfs/dbraw/zinc/02/54/83/170025483.db2.gz PMUCGKWZJASZEJ-VTBWALSUSA-N 1 2 284.406 1.944 50 10 CDCALO CCN1C(=O)/C(=C/C=C2/OCC[N@H+]2CC)SC1=S ZINC000004831644 170025486 /nfs/dbraw/zinc/02/54/86/170025486.db2.gz PMUCGKWZJASZEJ-VTBWALSUSA-N 1 2 284.406 1.944 50 10 CDCALO CO[C@]12ON[C@@H](c3ccccc3O)[C@@H]1[NH+]1CCC2CC1 ZINC000038549730 174146464 /nfs/dbraw/zinc/14/64/64/174146464.db2.gz NQZFTYQRBZFXFE-SOUVJXGZSA-N 1 2 276.336 1.405 50 10 biogenic CDCALO CC(=O)c1ccc(O)c(C[NH+]2CCOCC2)c1O ZINC000038313937 174139528 /nfs/dbraw/zinc/13/95/28/174139528.db2.gz DKXPQRBLGPFPOZ-UHFFFAOYSA-N 1 2 251.282 1.133 50 10 CDCALO C[NH+]1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1 ZINC000019771054 374786375 /nfs/dbraw/zinc/78/63/75/374786375.db2.gz FOMBIOZBYVJKRE-UHFFFAOYSA-N 1 2 284.363 1.597 50 10 CDCALO CN(C)c1ccc(/C=C/C[NH+]2CCN(CCO)CC2)cc1 ZINC000019634614 356493980 /nfs/dbraw/zinc/49/39/80/356493980.db2.gz BLNJDOKGLUEBKJ-ONEGZZNKSA-N 1 2 289.423 1.376 50 10 CDCALO CO[C@]12ON[C@H](c3ccccc3O)[C@@H]1[NH+]1CCC2CC1 ZINC000038549734 174146666 /nfs/dbraw/zinc/14/66/66/174146666.db2.gz NQZFTYQRBZFXFE-QLFBSQMISA-N 1 2 276.336 1.405 50 10 biogenic CDCALO O=[N+]([O-])c1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)o1 ZINC000016430405 356439595 /nfs/dbraw/zinc/43/95/95/356439595.db2.gz RHOAEKKSAVONPE-CYBMUJFWSA-N 1 2 276.248 1.834 50 10 CDCALO COC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C)CC3 ZINC000020123552 356526419 /nfs/dbraw/zinc/52/64/19/356526419.db2.gz NDIYINPQJSZNPZ-UHFFFAOYSA-N 1 2 277.349 1.653 50 10 CDCALO COC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C)CC3 ZINC000020123552 356526420 /nfs/dbraw/zinc/52/64/20/356526420.db2.gz NDIYINPQJSZNPZ-UHFFFAOYSA-N 1 2 277.349 1.653 50 10 CDCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCC[C@H](O)C2)c1O ZINC000004985851 170049015 /nfs/dbraw/zinc/04/90/15/170049015.db2.gz SZTSSYSRPNZFKZ-NSHDSACASA-N 1 2 282.296 1.266 50 10 CDCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCC[C@H](O)C2)c1O ZINC000004985851 170049016 /nfs/dbraw/zinc/04/90/16/170049016.db2.gz SZTSSYSRPNZFKZ-NSHDSACASA-N 1 2 282.296 1.266 50 10 CDCALO CN(C)c1ccc(C2N3CC4(C)C[NH+]2CC(C)(C3)C4=O)cc1 ZINC000019312800 289407550 /nfs/dbraw/zinc/40/75/50/289407550.db2.gz NXLUXWHBHZUTBL-UHFFFAOYSA-N 1 2 299.418 1.978 50 10 biogenic CDCALO Cc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)o1 ZINC000000522260 292040366 /nfs/dbraw/zinc/04/03/66/292040366.db2.gz XCJOGRMLZINRCX-XFXZXTDPSA-N 1 2 291.376 1.806 50 10 CDCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[NH+]1CCOCC1 ZINC000085876627 362285480 /nfs/dbraw/zinc/28/54/80/362285480.db2.gz LILOSJXGZPRZRD-UHFFFAOYSA-N 1 2 289.331 1.948 50 10 biogenic CDCALO CCOC(=O)c1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000031274225 359156936 /nfs/dbraw/zinc/15/69/36/359156936.db2.gz LHTGLKDOIOFXHF-UHFFFAOYSA-N 1 2 265.309 1.401 50 10 CDCALO O=C(NCc1ccn2cc[nH+]c2c1)c1cccc(O)c1O ZINC000193135116 393233098 /nfs/dbraw/zinc/23/30/98/393233098.db2.gz WVGRJJJINMQSGO-UHFFFAOYSA-N 1 2 283.287 1.676 50 10 CDCALO OCCN1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000023282116 356639130 /nfs/dbraw/zinc/63/91/30/356639130.db2.gz STDKVZGRVOWGAL-UHFFFAOYSA-N 1 2 270.760 1.156 50 10 CDCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCOCC1 ZINC000019204364 360142287 /nfs/dbraw/zinc/14/22/87/360142287.db2.gz FTVHWJZIFKOGPZ-UHFFFAOYSA-N 1 2 275.304 1.639 50 10 biogenic CDCALO CCCC[C@@H]1C(=O)N(C)CC[N@H+]1Cc1ccc(O)c(O)c1 ZINC000067871949 357633589 /nfs/dbraw/zinc/63/35/89/357633589.db2.gz FDIXAABNORNTOO-CYBMUJFWSA-N 1 2 292.379 1.931 50 10 CDCALO CCCC[C@@H]1C(=O)N(C)CC[N@@H+]1Cc1ccc(O)c(O)c1 ZINC000067871949 357633594 /nfs/dbraw/zinc/63/35/94/357633594.db2.gz FDIXAABNORNTOO-CYBMUJFWSA-N 1 2 292.379 1.931 50 10 CDCALO CC(C)(C)c1cc(C[NH3+])c(O)c(S(C)(=O)=O)c1 ZINC000033754369 360162029 /nfs/dbraw/zinc/16/20/29/360162029.db2.gz SENZQDBEHBQBNR-UHFFFAOYSA-N 1 2 257.355 1.552 50 10 in-man CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1 ZINC000033285891 358163401 /nfs/dbraw/zinc/16/34/01/358163401.db2.gz YJXUTVPFCCSXJK-PKNBQFBNSA-N 1 2 293.417 1.966 50 10 CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000019771082 390229275 /nfs/dbraw/zinc/22/92/75/390229275.db2.gz JORXWFJXEHXJBN-QBFSEMIESA-N 1 2 287.388 1.904 50 10 CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 ZINC000019842075 517947725 /nfs/dbraw/zinc/94/77/25/517947725.db2.gz YJXUTVPFCCSXJK-LUAWRHEFSA-N 1 2 293.417 1.966 50 10 CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccn3)S2)CC1 ZINC000013945758 356367107 /nfs/dbraw/zinc/36/71/07/356367107.db2.gz BTHVNZXMBKEJRB-ZRDIBKRKSA-N 1 2 288.376 1.299 50 10 CDCALO Nc1ccc(Nc2cc(-n3cc[nH+]c3)ncn2)cc1 ZINC000206579216 374177533 /nfs/dbraw/zinc/17/75/33/374177533.db2.gz ZFTVMKCMPSKORB-UHFFFAOYSA-N 1 2 252.281 1.988 50 10 CDCALO CN(CC[NH+](C)C)Cc1cc([N+](=O)[O-])ccc1O ZINC000004988888 170049926 /nfs/dbraw/zinc/04/99/26/170049926.db2.gz ZHEQHJICGQGEQF-UHFFFAOYSA-N 1 2 253.302 1.294 50 10 CDCALO COCC[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000006669404 170224571 /nfs/dbraw/zinc/22/45/71/170224571.db2.gz OCDZMPRGZOHIFX-UHFFFAOYSA-N 1 2 289.331 1.723 50 10 CDCALO Cc1[nH+]cnc(NC[C@H](O)c2ccc(O)c(O)c2)c1C ZINC000091586755 180200877 /nfs/dbraw/zinc/20/08/77/180200877.db2.gz ABNPJEPCDVOBQK-ZDUSSCGKSA-N 1 2 275.308 1.650 50 10 CDCALO Cc1cc[nH+]c(NC=C2SC(=S)NC2=O)c1 ZINC000103839907 397915549 /nfs/dbraw/zinc/91/55/49/397915549.db2.gz FTZRPAJOKJQNMW-ALCCZGGFSA-N 1 2 251.336 1.791 50 10 CDCALO CCc1cccc(C[NH2+][C@H](C)c2ncn(C)n2)c1O ZINC000585091362 930927393 /nfs/dbraw/zinc/92/73/93/930927393.db2.gz XMDKCQOSCITCNT-SNVBAGLBSA-N 1 2 260.341 1.934 50 10 CDCALO CCCC[C@H]1C(=O)N(C)CC[N@H+]1Cc1ccc(O)c(O)c1 ZINC000067871951 357634256 /nfs/dbraw/zinc/63/42/56/357634256.db2.gz FDIXAABNORNTOO-ZDUSSCGKSA-N 1 2 292.379 1.931 50 10 CDCALO CCCC[C@H]1C(=O)N(C)CC[N@@H+]1Cc1ccc(O)c(O)c1 ZINC000067871951 357634259 /nfs/dbraw/zinc/63/42/59/357634259.db2.gz FDIXAABNORNTOO-ZDUSSCGKSA-N 1 2 292.379 1.931 50 10 CDCALO COc1cccc(C[N@H+](C)Cc2nc(C)no2)c1O ZINC000065382787 357534457 /nfs/dbraw/zinc/53/44/57/357534457.db2.gz PJALNDLTJIDNHA-UHFFFAOYSA-N 1 2 263.297 1.724 50 10 CDCALO COc1cccc(C[N@@H+](C)Cc2nc(C)no2)c1O ZINC000065382787 357534463 /nfs/dbraw/zinc/53/44/63/357534463.db2.gz PJALNDLTJIDNHA-UHFFFAOYSA-N 1 2 263.297 1.724 50 10 CDCALO Nc1ccc([N@@H+]2CCCN(C(=O)C3CC3)CC2)cc1 ZINC000020270782 171126336 /nfs/dbraw/zinc/12/63/36/171126336.db2.gz PDQNZGXBJVJZRF-UHFFFAOYSA-N 1 2 259.353 1.718 50 10 CDCALO Nc1ccc([N@H+]2CCCN(C(=O)C3CC3)CC2)cc1 ZINC000020270782 171126338 /nfs/dbraw/zinc/12/63/38/171126338.db2.gz PDQNZGXBJVJZRF-UHFFFAOYSA-N 1 2 259.353 1.718 50 10 CDCALO NC(=[NH2+])C(=NNc1ccc(OC(F)(F)F)cc1)C(N)=O ZINC000097966169 230388674 /nfs/dbraw/zinc/38/86/74/230388674.db2.gz IHSMBCPZSQWVRV-DTEBURMZSA-N 1 2 289.217 1.459 50 10 CDCALO CCc1cccc(C[NH2+][C@@H](C)c2ncn(C)n2)c1O ZINC000585091361 930926878 /nfs/dbraw/zinc/92/68/78/930926878.db2.gz XMDKCQOSCITCNT-JTQLQIEISA-N 1 2 260.341 1.934 50 10 CDCALO C[NH+]=CC1=C([O-])N(c2ccccc2)[NH2+]C1=CC(=O)OC ZINC000101452056 358846013 /nfs/dbraw/zinc/84/60/13/358846013.db2.gz KCIGZPNUCDRWJN-LUAWRHEFSA-N 1 2 273.292 1.056 50 10 CDCALO Cc1cc[nH+]c(NC=C2SC(=S)NC2=O)c1 ZINC000103751156 358931511 /nfs/dbraw/zinc/93/15/11/358931511.db2.gz FTZRPAJOKJQNMW-FNORWQNLSA-N 1 2 251.336 1.791 50 10 CDCALO Cc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)[nH+]1 ZINC000101268492 359806726 /nfs/dbraw/zinc/80/67/26/359806726.db2.gz OUHKULHHGIJPRS-UHFFFAOYSA-N 1 2 262.265 1.522 50 10 CDCALO CCOC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000059212134 357423847 /nfs/dbraw/zinc/42/38/47/357423847.db2.gz KLYVJEAULZZAEB-ZDUSSCGKSA-N 1 2 292.379 1.769 50 10 CDCALO C[NH+](C)Cc1cc2c3c(c(=O)oc2c(O)c1O)CCC3 ZINC000004060846 289223225 /nfs/dbraw/zinc/22/32/25/289223225.db2.gz MQVCTHIVDZNWKO-UHFFFAOYSA-N 1 2 275.304 1.755 50 10 biogenic CDCALO CC12CN3CC(C)(C[NH+](C1)C3c1ccccc1O)C2O ZINC000019323066 356481129 /nfs/dbraw/zinc/48/11/29/356481129.db2.gz BSVOYWAUFNZVIZ-UHFFFAOYSA-N 1 2 274.364 1.409 50 10 biogenic CDCALO Cc1[nH+]cnc(NC[C@@H](O)c2ccc(O)c(O)c2)c1C ZINC000091586756 180200050 /nfs/dbraw/zinc/20/00/50/180200050.db2.gz ABNPJEPCDVOBQK-CYBMUJFWSA-N 1 2 275.308 1.650 50 10 CDCALO CCNC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000034684264 355982386 /nfs/dbraw/zinc/98/23/86/355982386.db2.gz HEUAXGZKFKQEAR-ZDUSSCGKSA-N 1 2 291.395 1.342 50 10 CDCALO NC(=[NH2+])C(=NNc1ccc(OC(F)(F)F)cc1)C(N)=O ZINC000097966170 230388520 /nfs/dbraw/zinc/38/85/20/230388520.db2.gz IHSMBCPZSQWVRV-YUJJPUNWSA-N 1 2 289.217 1.459 50 10 CDCALO CO[C@]12ON[C@H](c3ccccc3O)[C@H]1[NH+]1CCC2CC1 ZINC000038549732 174146878 /nfs/dbraw/zinc/14/68/78/174146878.db2.gz NQZFTYQRBZFXFE-RBSFLKMASA-N 1 2 276.336 1.405 50 10 biogenic CDCALO Cc1cc(=O)oc2c1cc(O)c(O)c2C[NH+]1CCOCC1 ZINC000072408103 176397950 /nfs/dbraw/zinc/39/79/50/176397950.db2.gz YECSAAXDOOILCN-UHFFFAOYSA-N 1 2 291.303 1.345 50 10 CDCALO CCS(=O)(=O)NCCC[N@H+](C)c1ccc2c(c1)CCO2 ZINC000095973419 185049190 /nfs/dbraw/zinc/04/91/90/185049190.db2.gz CNJAAELJQDFSHR-UHFFFAOYSA-N 1 2 298.408 1.387 50 10 CDCALO CCS(=O)(=O)NCCC[N@@H+](C)c1ccc2c(c1)CCO2 ZINC000095973419 185049191 /nfs/dbraw/zinc/04/91/91/185049191.db2.gz CNJAAELJQDFSHR-UHFFFAOYSA-N 1 2 298.408 1.387 50 10 CDCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCC[C@@H](O)C2)c1O ZINC000004985857 170048970 /nfs/dbraw/zinc/04/89/70/170048970.db2.gz SZTSSYSRPNZFKZ-LLVKDONJSA-N 1 2 282.296 1.266 50 10 CDCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCC[C@@H](O)C2)c1O ZINC000004985857 170048971 /nfs/dbraw/zinc/04/89/71/170048971.db2.gz SZTSSYSRPNZFKZ-LLVKDONJSA-N 1 2 282.296 1.266 50 10 CDCALO COc1cc(C=O)c(O)c(C[NH+]2CCOCC2)c1 ZINC000025726102 377690049 /nfs/dbraw/zinc/69/00/49/377690049.db2.gz YPGXVXQJWZTDGX-UHFFFAOYSA-N 1 2 251.282 1.046 50 10 CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 ZINC000019691780 282943448 /nfs/dbraw/zinc/94/34/48/282943448.db2.gz JORXWFJXEHXJBN-ACCUITESSA-N 1 2 287.388 1.904 50 10 CDCALO Cc1cc(=O)oc2c1ccc(O)c2CN1CC[NH+](C)CC1 ZINC000019791716 301068566 /nfs/dbraw/zinc/06/85/66/301068566.db2.gz AYKAGMRLXLGKEI-UHFFFAOYSA-N 1 2 288.347 1.554 50 10 biogenic CDCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(C)CC1 ZINC000019791716 301068569 /nfs/dbraw/zinc/06/85/69/301068569.db2.gz AYKAGMRLXLGKEI-UHFFFAOYSA-N 1 2 288.347 1.554 50 10 biogenic CDCALO Cc1[nH+]c2ccccc2n1C=C1C(=O)NC(=S)NC1=O ZINC000095470918 279128850 /nfs/dbraw/zinc/12/88/50/279128850.db2.gz MTGREFFSCBGYDC-UHFFFAOYSA-N 1 2 286.316 1.557 50 10 CDCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3cccnc3)S2)CC1 ZINC000025180965 391410253 /nfs/dbraw/zinc/41/02/53/391410253.db2.gz MTHYJPFAQGZWSL-XFXZXTDPSA-N 1 2 288.376 1.299 50 10 CDCALO CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000021932658 278118694 /nfs/dbraw/zinc/11/86/94/278118694.db2.gz HVTYZVKQMWOBPC-INIZCTEOSA-N 1 2 291.395 1.262 50 10 CDCALO CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000034684263 355982489 /nfs/dbraw/zinc/98/24/89/355982489.db2.gz HEUAXGZKFKQEAR-CYBMUJFWSA-N 1 2 291.395 1.342 50 10 CDCALO CC12CN3CC(C)(C[NH+](C1)C3c1ccccc1O)C2=O ZINC000019312752 390226032 /nfs/dbraw/zinc/22/60/32/390226032.db2.gz SGFFLFVMSJCBFH-UHFFFAOYSA-N 1 2 272.348 1.617 50 10 biogenic CDCALO C[C@@H](CNC(=O)C1=CC(=O)CS1)C[NH+]1CCOCC1 ZINC000101213761 397782556 /nfs/dbraw/zinc/78/25/56/397782556.db2.gz VPDRWJREGRZZTN-JTQLQIEISA-N 1 2 284.381 1.152 50 10 CDCALO Cc1[nH]ncc1C[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000037996987 136581670 /nfs/dbraw/zinc/58/16/70/136581670.db2.gz CFERNCHJLGTHHT-UHFFFAOYSA-N 1 2 286.379 1.845 50 10 CDCALO CCOC(=O)[C@@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000059212132 357423889 /nfs/dbraw/zinc/42/38/89/357423889.db2.gz KLYVJEAULZZAEB-CYBMUJFWSA-N 1 2 292.379 1.769 50 10 CDCALO O=[N+]([O-])c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)o1 ZINC000016430408 296508986 /nfs/dbraw/zinc/50/89/86/296508986.db2.gz RHOAEKKSAVONPE-ZDUSSCGKSA-N 1 2 276.248 1.834 50 10 CDCALO CC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000021932653 278122586 /nfs/dbraw/zinc/12/25/86/278122586.db2.gz HVTYZVKQMWOBPC-MRXNPFEDSA-N 1 2 291.395 1.262 50 10 CDCALO COc1ccc(N2CC[NH+](CC(=O)NC3CC3)CC2)cc1 ZINC000055562741 357335566 /nfs/dbraw/zinc/33/55/66/357335566.db2.gz JUSCYZXTIZKPHS-UHFFFAOYSA-N 1 2 289.379 1.096 50 10 CDCALO Cn1ccc(=O)c2c(/C=C/[NH+](C)C)nc3nonc3c21 ZINC000051134371 357247929 /nfs/dbraw/zinc/24/79/29/357247929.db2.gz PPOXKLGRMPYOMG-GQCTYLIASA-N 1 2 271.280 1.002 50 10 CDCALO C[C@H](CNC(=O)C1=CC(=O)CS1)C[NH+]1CCOCC1 ZINC000101213766 397782275 /nfs/dbraw/zinc/78/22/75/397782275.db2.gz VPDRWJREGRZZTN-SNVBAGLBSA-N 1 2 284.381 1.152 50 10 CDCALO CO[C@]12ON[C@@H](c3ccccc3O)[C@H]1[NH+]1CCC2CC1 ZINC000038549728 294883462 /nfs/dbraw/zinc/88/34/62/294883462.db2.gz NQZFTYQRBZFXFE-RRFJBIMHSA-N 1 2 276.336 1.405 50 10 biogenic CDCALO