smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)C(=O)N(C)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000003842370 562939142 /nfs/dbraw/zinc/93/91/42/562939142.db2.gz ZQDWKAJNPJBABY-AWEZNQCLSA-N 0 1 445.451 0.400 1 0 ICAFMN CN(C)S(=O)(=O)N(C)[C@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000003842371 562939096 /nfs/dbraw/zinc/93/90/96/562939096.db2.gz JSXPFHIXBFABPT-ZDUSSCGKSA-N 0 1 439.469 0.201 1 0 ICAFMN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@H](O)CO)[nH]nc2-3)C(=O)O1 ZINC000011524602 562978865 /nfs/dbraw/zinc/97/88/65/562978865.db2.gz JIHASWBDMSDCQX-WMLDXEAASA-N 0 1 443.460 0.318 1 0 ICAFMN CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1 ZINC000013436225 562985976 /nfs/dbraw/zinc/98/59/76/562985976.db2.gz MVTOSSFLTDJPCE-MSOLQXFVSA-N 0 1 433.534 0.220 1 0 ICAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O ZINC000013472296 562987935 /nfs/dbraw/zinc/98/79/35/562987935.db2.gz XLVQVCOZHAPLOB-JHVJFLLYSA-N 0 1 438.528 0.822 1 0 ICAFMN C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])C[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000013488675 562989816 /nfs/dbraw/zinc/98/98/16/562989816.db2.gz CWMQXBPTKBKIND-JYPDEAKESA-N 0 1 445.468 0.144 1 0 ICAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O ZINC000013492583 562990796 /nfs/dbraw/zinc/99/07/96/562990796.db2.gz XLVQVCOZHAPLOB-NQERJWCQSA-N 0 1 438.528 0.822 1 0 ICAFMN Cn1c2nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn3c2c(=O)n(C)c1=O ZINC000013560942 562994288 /nfs/dbraw/zinc/99/42/88/562994288.db2.gz TXNYNUGLNPQHPE-UHFFFAOYSA-N 0 1 434.504 0.514 1 0 ICAFMN Cn1c2nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn3c2c(=O)n(C)c1=O ZINC000013560945 562994283 /nfs/dbraw/zinc/99/42/83/562994283.db2.gz JAPRJDUUOBHNIG-UHFFFAOYSA-N 0 1 448.531 0.904 1 0 ICAFMN CCCCC[C@H](C)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[nH]n1 ZINC000013587122 562995536 /nfs/dbraw/zinc/99/55/36/562995536.db2.gz QTJGTFTYRMDYHG-AVGNSLFASA-N 0 1 429.547 0.195 1 0 ICAFMN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673871 563000255 /nfs/dbraw/zinc/00/02/55/563000255.db2.gz BHFTUARIRMBSAP-ULQDDVLXSA-N 0 1 444.536 0.240 1 0 ICAFMN Nc1nc2c(c(=O)[nH]1)C[C@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)CN2 ZINC000013800194 563007681 /nfs/dbraw/zinc/00/76/81/563007681.db2.gz DICBKNYXDPKLRB-BZNIZROVSA-N 0 1 441.492 0.196 1 0 ICAFMN Nc1nc2c(c(=O)[nH]1)C[C@@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)CN2 ZINC000013800196 563007722 /nfs/dbraw/zinc/00/77/22/563007722.db2.gz DICBKNYXDPKLRB-ZBEGNZNMSA-N 0 1 441.492 0.196 1 0 ICAFMN CN(C)C(=O)C(=O)N(C)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000013977018 563014083 /nfs/dbraw/zinc/01/40/83/563014083.db2.gz ZQDWKAJNPJBABY-CQSZACIVSA-N 0 1 445.451 0.400 1 0 ICAFMN CN(C)S(=O)(=O)N(C)[C@@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000013977020 563014115 /nfs/dbraw/zinc/01/41/15/563014115.db2.gz JSXPFHIXBFABPT-CYBMUJFWSA-N 0 1 439.469 0.201 1 0 ICAFMN CN(C)C(=O)C(=O)N(C)[C@@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000014979582 563017291 /nfs/dbraw/zinc/01/72/91/563017291.db2.gz WVQZEQOPVIDPCV-CYBMUJFWSA-N 0 1 431.424 0.009 1 0 ICAFMN CN(C)C(=O)C(=O)N(C)[C@H]1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O ZINC000014979585 563017252 /nfs/dbraw/zinc/01/72/52/563017252.db2.gz WVQZEQOPVIDPCV-ZDUSSCGKSA-N 0 1 431.424 0.009 1 0 ICAFMN C[C@@H](C(=O)NCc1ccc(C(N)=[NH2+])nc1)N(C)C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000016051758 563020799 /nfs/dbraw/zinc/02/07/99/563020799.db2.gz XVBUQSSETBYPJB-KBXCAEBGSA-N 0 1 446.552 0.842 1 0 in-vitro ICAFMN C[N@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc13 ZINC000021981190 571740378 /nfs/dbraw/zinc/74/03/78/571740378.db2.gz YQAUTKINOXBFCA-ZKKAREDXSA-N 0 1 433.501 0.646 1 0 endogenous,world ICAFMN CCn1c2[nH]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc2c(=O)n(CC)c1=O ZINC000026011963 563028511 /nfs/dbraw/zinc/02/85/11/563028511.db2.gz KXXRKZIKDIWNSN-UHFFFAOYSA-N 0 1 434.522 0.433 1 0 ICAFMN CCn1c2[nH]c(-c3cccc(S(=O)(=O)NCCN(C)C)c3)nc2c(=O)n(CC)c1=O ZINC000026015696 563028622 /nfs/dbraw/zinc/02/86/22/563028622.db2.gz VMZQKHWPZPAMQG-UHFFFAOYSA-N 0 1 434.522 0.433 1 0 ICAFMN Nc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H]([NH3+])c4ccccc4)[C@H]3CC2)s1 ZINC000026376462 563031067 /nfs/dbraw/zinc/03/10/67/563031067.db2.gz LOLOXEFBTMZJMP-JLLWLGSASA-N 0 1 446.514 0.698 1 0 ICAFMN Cn1ccnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2CC1 ZINC000026376484 563031167 /nfs/dbraw/zinc/03/11/67/563031167.db2.gz RXKPVRLMTGIKDE-YUELXQCFSA-N 0 1 427.486 0.998 1 0 ICAFMN Cn1cnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2CC1 ZINC000026378028 563031274 /nfs/dbraw/zinc/03/12/74/563031274.db2.gz HWQBKLLVVMOKPC-BNOWGMLFSA-N 0 1 428.474 0.393 1 0 ICAFMN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(N)=O ZINC000026481352 563032214 /nfs/dbraw/zinc/03/22/14/563032214.db2.gz DSYCLCGBPCUTHX-WNHJNPCNSA-N 0 1 447.580 0.218 1 0 ICAFMN Cn1c2nc3n(ccc(=O)n3CCCN3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000026639958 563034376 /nfs/dbraw/zinc/03/43/76/563034376.db2.gz KKAHSDTTXJNVBL-UHFFFAOYSA-N 0 1 449.515 0.259 1 0 ICAFMN NC(=[NH2+])NCCC[C@H](NC(=O)c1ccc2ccccc2c1[O-])C(=O)N1CCC[C@@H]1C(N)=O ZINC000027301672 563041184 /nfs/dbraw/zinc/04/11/84/563041184.db2.gz SKYWIMYOGAWOMB-DLBZAZTESA-N 0 1 440.504 0.383 1 0 ICAFMN CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H]([NH2+]C)C(C)C)C(=O)N[C@H](C)[P@](=O)([O-])O ZINC000027319564 563041579 /nfs/dbraw/zinc/04/15/79/563041579.db2.gz ILTBIGOPQQJDSC-AJNGGQMLSA-N 0 1 436.490 0.440 1 0 ICAFMN CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@H](CCC)[NH2+]C)C(=O)N[C@H](C)[P@](=O)([O-])O ZINC000027319581 563041566 /nfs/dbraw/zinc/04/15/66/563041566.db2.gz GKMYXDCQHPQPAM-AJNGGQMLSA-N 0 1 436.490 0.584 1 0 ICAFMN COC(=O)[C@@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000027631479 563044838 /nfs/dbraw/zinc/04/48/38/563044838.db2.gz ICXHRWNWXWMBOD-QGZVFWFLSA-N 0 1 434.518 0.090 1 0 ICAFMN COC(=O)[C@H](Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000027631484 563044804 /nfs/dbraw/zinc/04/48/04/563044804.db2.gz ICXHRWNWXWMBOD-KRWDZBQOSA-N 0 1 434.518 0.090 1 0 ICAFMN Cn1c2ncn(CCCN3CCN(CCOc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027712539 563045641 /nfs/dbraw/zinc/04/56/41/563045641.db2.gz BIJDCOWAUQHPQU-UHFFFAOYSA-N 0 1 426.521 0.520 1 0 ICAFMN Cn1cnc2c1c(=O)n(CCCN1CCN(CCCOc3ccccc3)CC1)c(=O)n2C ZINC000027739918 563046493 /nfs/dbraw/zinc/04/64/93/563046493.db2.gz JPISRMHBYJZCBL-UHFFFAOYSA-N 0 1 440.548 0.911 1 0 ICAFMN CS(=O)(=O)c1ccccc1S(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1 ZINC000027989436 563048894 /nfs/dbraw/zinc/04/88/94/563048894.db2.gz SNCGIJIHBJNUMZ-ZQIUZPCESA-N 0 1 429.564 0.487 1 0 ICAFMN [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C(F)(F)F)OC[C@H]12)c1ccc(O)cc1 ZINC000028223516 563051710 /nfs/dbraw/zinc/05/17/10/563051710.db2.gz STFPGOUIIKAYSS-BJEXPOHKSA-N 0 1 427.335 0.533 1 0 ICAFMN C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])C[C@@H](O)[C@@H]1O)[C@@H]3O5 ZINC000028224204 563051828 /nfs/dbraw/zinc/05/18/28/563051828.db2.gz CWMQXBPTKBKIND-BNXHQQNZSA-N 0 1 445.468 0.144 1 0 ICAFMN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@@H](O)CO)[nH]nc2-3)C(=O)O1 ZINC000028950293 563069479 /nfs/dbraw/zinc/06/94/79/563069479.db2.gz JIHASWBDMSDCQX-YOEHRIQHSA-N 0 1 443.460 0.318 1 0 ICAFMN COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000028970039 563071127 /nfs/dbraw/zinc/07/11/27/563071127.db2.gz HVUPNDMRYTUMME-WJASKCKFSA-N 0 1 426.469 0.953 1 0 ICAFMN COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000028970044 563071143 /nfs/dbraw/zinc/07/11/43/563071143.db2.gz HVUPNDMRYTUMME-WYACCEDRSA-N 0 1 426.469 0.953 1 0 ICAFMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(N)COC(=O)[C@H](CCSC)NC=O ZINC000029320607 563077819 /nfs/dbraw/zinc/07/78/19/563077819.db2.gz QVMSYUZSMZVFEK-FTRWYGJKSA-N 0 1 439.534 0.015 1 0 ICAFMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@](C)(N)COC(=O)[C@H](CCSC)NC=O ZINC000029320612 563077802 /nfs/dbraw/zinc/07/78/02/563077802.db2.gz QVMSYUZSMZVFEK-TWOQFEAHSA-N 0 1 439.534 0.015 1 0 ICAFMN CCCCC[C@H](C)SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[nH]n1 ZINC000029341056 563078488 /nfs/dbraw/zinc/07/84/88/563078488.db2.gz QTJGTFTYRMDYHG-YNEHKIRRSA-N 0 1 429.547 0.195 1 0 ICAFMN CCCCC[C@H](C)SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCc1nn[nH]n1 ZINC000029341061 563078422 /nfs/dbraw/zinc/07/84/22/563078422.db2.gz QTJGTFTYRMDYHG-XQQFMLRXSA-N 0 1 429.547 0.195 1 0 ICAFMN CC(=O)N1CCc2cc([C@H]([NH3+])C(=O)N[C@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@@H]34)ccc21 ZINC000029557452 563082124 /nfs/dbraw/zinc/08/21/24/563082124.db2.gz VQQFSAPTJSNLHX-DOXZYTNZSA-N 0 1 430.486 0.354 1 0 ICAFMN CC(=O)N1CCc2cc([C@H]([NH3+])C(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(C)CS[C@@H]34)ccc21 ZINC000029557460 563082226 /nfs/dbraw/zinc/08/22/26/563082226.db2.gz VQQFSAPTJSNLHX-KHYOSLBOSA-N 0 1 430.486 0.354 1 0 ICAFMN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCN3CCCN1CCN(c2ccccc2)CC1 ZINC000033894145 563084985 /nfs/dbraw/zinc/08/49/85/563084985.db2.gz AWUMJRBCRRADSO-UHFFFAOYSA-N 0 1 437.548 0.856 1 0 ICAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000034371363 563086207 /nfs/dbraw/zinc/08/62/07/563086207.db2.gz KLXQWABNAWDRAY-ACRUOGEOSA-N 0 1 440.544 0.982 1 0 ICAFMN NC(=[NH2+])c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])c1 ZINC000034689209 563086857 /nfs/dbraw/zinc/08/68/57/563086857.db2.gz CROZVKXDALXCPS-MSOLQXFVSA-N 0 1 445.520 0.960 1 0 ICAFMN CN(C)C(=O)C(=O)N1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000035017618 563088889 /nfs/dbraw/zinc/08/88/89/563088889.db2.gz CHOCCPQSILUIBA-UHFFFAOYSA-N 0 1 445.451 0.184 1 0 ICAFMN Cn1cc(CN2CCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)nn1 ZINC000035017634 563088899 /nfs/dbraw/zinc/08/88/99/563088899.db2.gz UQNGYUIYLKHANY-UHFFFAOYSA-N 0 1 441.467 0.897 1 0 ICAFMN Cn1nncc1CN1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000035017636 563088887 /nfs/dbraw/zinc/08/88/87/563088887.db2.gz AAIJGPZTKOCAPV-UHFFFAOYSA-N 0 1 441.467 0.897 1 0 ICAFMN Cn1nnnc1CN1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000035017643 563088872 /nfs/dbraw/zinc/08/88/72/563088872.db2.gz VPHIJJZTGQMRMT-UHFFFAOYSA-N 0 1 442.455 0.292 1 0 ICAFMN CC(C)(NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(N)=[NH2+])nc1 ZINC000036107668 563091041 /nfs/dbraw/zinc/09/10/41/563091041.db2.gz XKEQRRKYLKTJNF-QGZVFWFLSA-N 0 1 446.552 0.890 1 0 ICAFMN C[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C(=O)NCc1ccc(C(N)=[NH2+])nc1 ZINC000036107685 563091123 /nfs/dbraw/zinc/09/11/23/563091123.db2.gz HENQDYITXADQME-SUMWQHHRSA-N 0 1 432.525 0.500 1 0 ICAFMN NC(=[NH2+])c1ccoc1CNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-] ZINC000036107698 563091093 /nfs/dbraw/zinc/09/10/93/563091093.db2.gz KMYOQANYFZASJL-SJORKVTESA-N 0 1 445.520 0.960 1 0 ICAFMN NC(=[NH2+])c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)[O-])CC2)cn1 ZINC000036107713 563091077 /nfs/dbraw/zinc/09/10/77/563091077.db2.gz RSPXXOXOIPMFSE-QGZVFWFLSA-N 0 1 444.536 0.644 1 0 ICAFMN N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](CCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000036222750 563092183 /nfs/dbraw/zinc/09/21/83/563092183.db2.gz BVDOPARIEDEZMW-SZMVWBNQSA-N 0 1 431.493 0.043 1 0 ICAFMN Cn1nnc(CN2CCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)n1 ZINC000036518200 563095675 /nfs/dbraw/zinc/09/56/75/563095675.db2.gz ZQVRNPUHNSUWFC-UHFFFAOYSA-N 0 1 442.455 0.292 1 0 ICAFMN CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cn[nH]n1 ZINC000036519989 563095713 /nfs/dbraw/zinc/09/57/13/563095713.db2.gz ZHXKMYZORWGULJ-UHFFFAOYSA-N 0 1 427.440 0.887 1 0 ICAFMN CN(C)C(=O)CN1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000036520149 563095787 /nfs/dbraw/zinc/09/57/87/563095787.db2.gz QZYVIMAWFFTYBC-UHFFFAOYSA-N 0 1 431.468 0.657 1 0 ICAFMN Cn1cnc(CN2CCn3c(=O)c(O)c(C(=O)NCc4ccc(F)cc4)nc3C2(C)C)n1 ZINC000036520155 563095754 /nfs/dbraw/zinc/09/57/54/563095754.db2.gz NBJWZVPLWARKGD-UHFFFAOYSA-N 0 1 441.467 0.897 1 0 ICAFMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)NC(=O)c1cnc[nH]1 ZINC000036925336 563095774 /nfs/dbraw/zinc/09/57/74/563095774.db2.gz GZEZCKVJTNBMTI-UHFFFAOYSA-N 0 1 428.424 0.943 1 0 ICAFMN Cc1n[nH]c(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)n1 ZINC000036925337 563095813 /nfs/dbraw/zinc/09/58/13/563095813.db2.gz JCPFQCVHVNAMDF-UHFFFAOYSA-N 0 1 443.439 0.647 1 0 ICAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000039808573 563099294 /nfs/dbraw/zinc/09/92/94/563099294.db2.gz RBRNEFJTEHPDSL-ACRUOGEOSA-N 0 1 440.544 0.982 1 0 ICAFMN COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@@]5(CC[C@@]12[C@@](O)(C(=O)OC)[C@H]5O)[C@@H]43 ZINC000040414153 563102069 /nfs/dbraw/zinc/10/20/69/563102069.db2.gz HVUPNDMRYTUMME-JLCSSFLSSA-N 0 1 426.469 0.953 1 0 ICAFMN 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