smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)[nH+]c1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005208885 562933864 /nfs/dbraw/zinc/93/38/64/562933864.db2.gz NEAXIRVWYPBDID-UHFFFAOYSA-N 2 0 498.674 8.954 1 10 JKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCC[NH2+]Cc3cc(OC)c(OC)c(OC)c3)c2c1 ZINC000006004461 562936175 /nfs/dbraw/zinc/93/61/75/562936175.db2.gz DOXKWTFYXUYXBD-UHFFFAOYSA-N 2 0 496.007 5.668 1 10 JKCFRP O=c1c(C[NH+]2CCCCC2)cc(Cc2cc(C[NH+]3CCCCC3)c(O)c3ncccc23)c2cc[nH]cc1-2 ZINC000026477500 563028131 /nfs/dbraw/zinc/02/81/31/563028131.db2.gz WJEZXIYONPULSN-UHFFFAOYSA-N 2 0 496.655 5.757 1 10 in-vivo JKCFRP CC(C)(c1ccc(O)c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026499322 563028961 /nfs/dbraw/zinc/02/89/61/563028961.db2.gz GHZGEEOGCPBASL-UHFFFAOYSA-N 2 0 450.667 6.176 1 10 in-vivo JKCFRP CCC[N@H+](CCCCCC[NH+](C)CCOc1ccccc1OC)[C@H]1CCc2c(O)c(O)ccc2C1 ZINC000026672366 563033379 /nfs/dbraw/zinc/03/33/79/563033379.db2.gz UYJBUIDTYOFWIU-DEOSSOPVSA-N 2 0 484.681 5.247 1 10 JKCFRP [NH3+]CCCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026846552 563037120 /nfs/dbraw/zinc/03/71/20/563037120.db2.gz IPESFPFRHAKJCI-UHFFFAOYSA-N 2 0 489.623 7.447 1 10 JKCFRP CCN(CC)C(=O)c1ccc2[nH+]c3ccccc3c(NC3CC[NH+](Cc4ccccc4)CC3)c2c1 ZINC000028572099 563071222 /nfs/dbraw/zinc/07/12/22/563071222.db2.gz QIZZSZVHEFHPLA-UHFFFAOYSA-N 2 0 466.629 5.947 1 10 JKCFRP c1ccc(OCCCCNc2cc[nH+]c3ccccc23)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000032130655 563109523 /nfs/dbraw/zinc/10/95/23/563109523.db2.gz GSILVIRHZQJUGG-UHFFFAOYSA-N 2 0 484.603 7.951 1 10 JKCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(O)c(C[NH+]4CC5CCC(CC5)C4)c3)c2c1 ZINC000045211203 563179694 /nfs/dbraw/zinc/17/96/94/563179694.db2.gz DDAHAABOVRCQJD-UHFFFAOYSA-N 2 0 488.031 7.121 1 10 JKCFRP C[N@H+](CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC[NH2+]Cc1ccc2cccnc2c1O ZINC000053243593 563205388 /nfs/dbraw/zinc/20/53/88/563205388.db2.gz MYMSIBNBHHKOSO-UHFFFAOYSA-N 3 0 483.660 5.281 1 10 JKCFRP CC/C(=C(/CC)c1ccc(O)c(C[NH2+]C2CCCCC2)c1)c1ccc(O)c(C[NH2+]C2CCCCC2)c1 ZINC000059686632 563209152 /nfs/dbraw/zinc/20/91/52/563209152.db2.gz IESPFZIEDQADLM-QVIHXGFCSA-N 2 0 490.732 7.673 1 10 JKCFRP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCCCC=C(c1ccccc1)c1ccccc1)C2 ZINC000026472411 563028036 /nfs/dbraw/zinc/02/80/36/563028036.db2.gz KAANWQHRRZOPEU-UHFFFAOYSA-N 2 0 494.723 7.429 1 10 JKCFRP CCCC[N@H+](CCCCCC[NH2+]CCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 ZINC000026673410 563033394 /nfs/dbraw/zinc/03/33/94/563033394.db2.gz PWQOEQPSEZDGGZ-DEOSSOPVSA-N 2 0 484.681 5.295 1 10 JKCFRP C[n+]1ccc(-c2c3ccc(cc4ccc(cc5ccc([nH]5)c(-c5cc[n+](C)cc5)c5ccc2n5)[nH]4)n3)cc1 ZINC000035049000 563118424 /nfs/dbraw/zinc/11/84/24/563118424.db2.gz XUPCAPLJOZTVQE-UHFFFAOYSA-O 2 0 494.602 5.853 1 10 JKCFRP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCCC(c1ccccc1)c1ccccc1)C2 ZINC000001545737 562921064 /nfs/dbraw/zinc/92/10/64/562921064.db2.gz SBYWDPHGZJEZBN-UHFFFAOYSA-N 2 0 468.685 6.739 1 10 in-vivo JKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCCC[NH2+]CCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005208897 562933876 /nfs/dbraw/zinc/93/38/76/562933876.db2.gz LWQBIDWWCLPUBL-UHFFFAOYSA-N 3 0 499.662 7.373 1 10 JKCFRP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCCCCC(c1ccccc1)c1ccccc1)C2 ZINC000026476537 563028137 /nfs/dbraw/zinc/02/81/37/563028137.db2.gz ASVLWERYKONSMB-UHFFFAOYSA-N 2 0 496.739 7.519 1 10 JKCFRP Cc1ccc(-c2cc(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c3ccccc3n2)cc1 ZINC000028642019 563072699 /nfs/dbraw/zinc/07/26/99/563072699.db2.gz YNFZIKCGJAFVES-UHFFFAOYSA-N 2 0 492.667 6.851 1 10 JKCFRP c1ccc(OCCCCCNc2cc[nH+]c3ccccc23)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000032130657 563109520 /nfs/dbraw/zinc/10/95/20/563109520.db2.gz IHYMNRRYGDCDCR-UHFFFAOYSA-N 2 0 498.630 8.341 1 10 JKCFRP CCC[NH+](CCCCCC[N@@H+](CCC)CCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000045194717 563177162 /nfs/dbraw/zinc/17/71/62/563177162.db2.gz XTDGOTCXXHHDKB-UHFFFAOYSA-N 2 0 456.671 5.573 1 10 JKCFRP COc1ccc2c(c1)[nH+]c1ccccc1c2NCCNc1c2ccccc2[nH+]c2cc(OC)ccc21 ZINC000005371389 562933921 /nfs/dbraw/zinc/93/39/21/562933921.db2.gz YVMLNJGCGBTPEU-UHFFFAOYSA-N 2 0 474.564 6.631 1 10 JKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCC[NH2+]CCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005432478 562934044 /nfs/dbraw/zinc/93/40/44/562934044.db2.gz WGBHBVVVCBOHMA-UHFFFAOYSA-N 3 0 485.635 6.983 1 10 in-vitro JKCFRP C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O ZINC000013602165 562978361 /nfs/dbraw/zinc/97/83/61/562978361.db2.gz WLPSRRRABARGGS-UHFFFAOYSA-P 2 0 474.686 5.483 1 10 JKCFRP CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCC[NH+](C)C)c2nc3ccccc3nc21 ZINC000013822033 562997808 /nfs/dbraw/zinc/99/78/08/562997808.db2.gz GQHTVIWQFTZANO-UHFFFAOYSA-N 2 0 481.668 5.168 1 10 JKCFRP CC[NH+](CC)CCC[C@@H](C)Nc1nc2ccccc2c(Nc2ccc(O)c(C[NH+](CC)CC)c2)n1 ZINC000028772061 563079212 /nfs/dbraw/zinc/07/92/12/563079212.db2.gz VHNWXUKKUGIMRY-OAQYLSRUSA-N 2 0 478.685 5.843 1 10 JKCFRP O=C(CCNc1c2ccccc2[nH+]c2ccccc21)NCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000029338510 563100926 /nfs/dbraw/zinc/10/09/26/563100926.db2.gz HJTSYFMZGLTMBZ-UHFFFAOYSA-N 2 0 499.618 6.510 1 10 JKCFRP CCc1cccc2c(NCCNc3c4ccccc4[nH+]c4c(CC)cccc34)c3ccccc3[nH+]c12 ZINC000031739651 563108357 /nfs/dbraw/zinc/10/83/57/563108357.db2.gz MHJDFOSWGXFHIL-UHFFFAOYSA-N 2 0 470.620 7.738 1 10 JKCFRP CCc1cccc2c(NCCCCNc3c4ccccc4[nH+]c4c(CC)cccc34)c3ccccc3[nH+]c12 ZINC000031740184 563108365 /nfs/dbraw/zinc/10/83/65/563108365.db2.gz DWJKEXLHJVQXOI-UHFFFAOYSA-N 2 0 498.674 8.518 1 10 JKCFRP CC[n+]1c2cc(N)ccc2c2ccc(NN=Nc3ccc(C(N)=[NH2+])cc3)cc2c1-c1ccccc1 ZINC000031554335 563108385 /nfs/dbraw/zinc/10/83/85/563108385.db2.gz YGSCJFFWBAJOOK-UHFFFAOYSA-O 2 0 460.565 5.944 1 10 JKCFRP CC[NH+](CC)CCN(CC[NH+](CC)CC)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 ZINC000001903218 562924104 /nfs/dbraw/zinc/92/41/04/562924104.db2.gz UIXYKGQBZISOJI-UHFFFAOYSA-N 2 0 476.496 6.027 1 10 JKCFRP C[NH+](CCCNc1c2ccccc2[nH+]c2ccccc21)CCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005432479 562933989 /nfs/dbraw/zinc/93/39/89/562933989.db2.gz YRQLDWJNQWMQLN-UHFFFAOYSA-N 3 0 499.662 7.325 1 10 JKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCCCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000005437432 562934021 /nfs/dbraw/zinc/93/40/21/562934021.db2.gz XBGQVMBAFVJLKU-UHFFFAOYSA-N 2 0 484.647 8.564 1 10 JKCFRP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCCCC(c1ccccc1)c1ccccc1)C2 ZINC000026473777 563028040 /nfs/dbraw/zinc/02/80/40/563028040.db2.gz NCZRIKVJUCWEHH-UHFFFAOYSA-N 2 0 482.712 7.129 1 10 JKCFRP CCN(CC)C(=O)c1ccc2c(c1)[nH+]c1ccccc1c2NC1CC[NH+](Cc2ccccc2)CC1 ZINC000028571466 563071066 /nfs/dbraw/zinc/07/10/66/563071066.db2.gz ZKXFKBLSXXWYLE-UHFFFAOYSA-N 2 0 466.629 5.947 1 10 JKCFRP CC[NH+](CC)CCCCNc1ccc2c3c(nn2CC[NH+](CC)CC)-c2ccccc2C(=O)c31 ZINC000028757409 563077855 /nfs/dbraw/zinc/07/78/55/563077855.db2.gz TYYZPSJRRDPSCH-UHFFFAOYSA-N 2 0 461.654 5.123 1 10 JKCFRP O=C(CCNc1c2ccccc2[nH+]c2ccccc21)NCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000029336252 563100711 /nfs/dbraw/zinc/10/07/11/563100711.db2.gz ANMGPWBYEPGATL-UHFFFAOYSA-N 2 0 485.591 6.120 1 10 JKCFRP C[N@H+](CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000040392165 563137953 /nfs/dbraw/zinc/13/79/53/563137953.db2.gz TZZKWSLLNPOOCC-UHFFFAOYSA-N 2 0 494.723 6.994 1 10 JKCFRP CCC[N@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1 ZINC000040762878 563147885 /nfs/dbraw/zinc/14/78/85/563147885.db2.gz CWZNUZZVQCNGKR-UHFFFAOYSA-N 2 0 481.562 7.130 1 10 JKCFRP Cc1ccc2ccc(C[NH2+]CCCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c(O)c2n1 ZINC000053230203 563205296 /nfs/dbraw/zinc/20/52/96/563205296.db2.gz KDCDKEGHPMCTKJ-UHFFFAOYSA-N 2 0 496.699 7.218 1 10 JKCFRP Cc1ccc2ccc(C[NH2+]CCC[N@H+](C)CCCNc3c4ccccc4[nH+]c4c3CCCC4)c(O)c2n1 ZINC000053229610 563205301 /nfs/dbraw/zinc/20/53/01/563205301.db2.gz AGAKLNYYTKBGGV-UHFFFAOYSA-N 3 0 497.687 5.590 1 10 JKCFRP Oc1c(C[NH2+]CCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053243881 563205425 /nfs/dbraw/zinc/20/54/25/563205425.db2.gz YZEBCQMSYNIRDF-UHFFFAOYSA-N 2 0 496.699 7.300 1 10 JKCFRP Oc1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc32)cc1C[NH+]1CCCC1 ZINC000001485859 562920180 /nfs/dbraw/zinc/92/01/80/562920180.db2.gz TVXFWWXXRMVWEJ-UHFFFAOYSA-N 2 0 470.539 5.894 1 10 JKCFRP O=C(CNc1c2ccccc2[nH+]c2ccccc21)NCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000029329866 563100584 /nfs/dbraw/zinc/10/05/84/563100584.db2.gz DIYBTVDWERITOU-UHFFFAOYSA-N 2 0 471.564 5.730 1 10 JKCFRP Oc1c(C[NH+]2CCCC2)cc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc32)cc1C[NH+]1CCCC1 ZINC000040391442 563137837 /nfs/dbraw/zinc/13/78/37/563137837.db2.gz KQNOQWXDKKMFDD-UHFFFAOYSA-N 3 0 487.047 6.682 1 10 JKCFRP Oc1c(C[NH2+]CCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053230007 563205286 /nfs/dbraw/zinc/20/52/86/563205286.db2.gz UNCVWUOMIWFTQP-UHFFFAOYSA-N 2 0 468.645 6.520 1 10 JKCFRP Cc1ccc2ccc(C[NH2+]CCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c(O)c2n1 ZINC000053243663 563205383 /nfs/dbraw/zinc/20/53/83/563205383.db2.gz IZZHTYDRJVXGRG-UHFFFAOYSA-N 2 0 482.672 6.828 1 10 JKCFRP Oc1c(C[NH2+]CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053246951 563205411 /nfs/dbraw/zinc/20/54/11/563205411.db2.gz NGLMDAPCUOIPCG-UHFFFAOYSA-N 2 0 482.672 6.910 1 10 JKCFRP CCC[N@H+](CCCCCC[NH+]1CCC[C@@H]1Cc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1 ZINC000003792296 562928257 /nfs/dbraw/zinc/92/82/57/562928257.db2.gz NGGFFSQKRFAGBP-XMMPIXPASA-N 2 0 470.654 5.031 1 10 JKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000003958317 562930936 /nfs/dbraw/zinc/93/09/36/562930936.db2.gz FZSBSJDISGQMLW-UHFFFAOYSA-N 2 0 470.620 8.174 1 10 JKCFRP CCC[N@H+](CCCCCCC[NH2+]CCOc1ccccc1OC)[C@H]1CCc2c(ccc(O)c2O)C1 ZINC000026674403 563033500 /nfs/dbraw/zinc/03/35/00/563033500.db2.gz YBPMUGGQZDDBIJ-DEOSSOPVSA-N 2 0 484.681 5.295 1 10 JKCFRP [NH3+]CCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026840842 563036852 /nfs/dbraw/zinc/03/68/52/563036852.db2.gz PNSMAJFWLGQLKM-UHFFFAOYSA-N 2 0 461.569 6.667 1 10 JKCFRP [NH3+]CCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026936938 563037582 /nfs/dbraw/zinc/03/75/82/563037582.db2.gz XSLOTTNMMWZFJM-UHFFFAOYSA-N 2 0 475.596 7.057 1 10 JKCFRP CCN(CC)C(=O)c1cccc2c(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]c12 ZINC000028571530 563071093 /nfs/dbraw/zinc/07/10/93/563071093.db2.gz LNRBAZUKEXRQSG-UHFFFAOYSA-N 2 0 466.629 5.947 1 10 JKCFRP O=C(CNc1c2ccccc2[nH+]c2ccccc21)NCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000029338461 563100887 /nfs/dbraw/zinc/10/08/87/563100887.db2.gz XDMRDCGRHWBUTG-UHFFFAOYSA-N 2 0 485.591 6.120 1 10 JKCFRP CC[N@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1O ZINC000040568655 563146298 /nfs/dbraw/zinc/14/62/98/563146298.db2.gz LFNAZWRHTSKNKM-UHFFFAOYSA-N 2 0 483.534 6.445 1 10 JKCFRP CC[NH+](CC)Cc1cc(Nc2c3[nH]c4ccccc4c3nc3ccccc32)cc(C[NH+](CC)CC)c1O ZINC000001635285 562921986 /nfs/dbraw/zinc/92/19/86/562921986.db2.gz MZKJUDRHSDIMIV-UHFFFAOYSA-N 2 0 495.671 7.002 1 10 JKCFRP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCC(c1ccccc1)c1ccccc1)C2 ZINC000026477241 563028108 /nfs/dbraw/zinc/02/81/08/563028108.db2.gz XYVJLKCMXMUPKZ-UHFFFAOYSA-N 2 0 454.658 6.349 1 10 JKCFRP NC(=[NH2+])Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026841015 563036873 /nfs/dbraw/zinc/03/68/73/563036873.db2.gz SNEGRDPOSPUTKW-UHFFFAOYSA-N 2 0 461.529 6.081 1 10 JKCFRP CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C[NH+](CC)CC)c1O ZINC000028009450 563054698 /nfs/dbraw/zinc/05/46/98/563054698.db2.gz YUHLLTBXRPCAPM-UHFFFAOYSA-N 2 0 457.018 5.259 1 10 JKCFRP CC[NH+](CC)CCC[C@H](C)Nc1nc2ccccc2c(Nc2ccc(O)c(C[NH+](CC)CC)c2)n1 ZINC000028772063 563079240 /nfs/dbraw/zinc/07/92/40/563079240.db2.gz VHNWXUKKUGIMRY-NRFANRHFSA-N 2 0 478.685 5.843 1 10 JKCFRP c1ccc2c(c1)[nH+]c1ccccc1c2NCCOCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000031440686 563108061 /nfs/dbraw/zinc/10/80/61/563108061.db2.gz JXDOGCLBWJFDGG-UHFFFAOYSA-N 2 0 458.565 6.630 1 10 JKCFRP C[n+]1ccc(-c2c3ccc(cc4ccc(n4)c(-c4cc[n+](C)cc4)c4ccc(cc5ccc2[nH]5)[nH]4)n3)cc1 ZINC000035048999 563118441 /nfs/dbraw/zinc/11/84/41/563118441.db2.gz MCMDIVRFEQMHGZ-UHFFFAOYSA-O 2 0 494.602 5.853 1 10 JKCFRP Oc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1C[NH2+]C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000040936414 563158040 /nfs/dbraw/zinc/15/80/40/563158040.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 2 0 451.014 5.692 1 10 JKCFRP CCOC(=O)N1CC[NH+](CCCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)CC1 ZINC000045194607 563177204 /nfs/dbraw/zinc/17/72/04/563177204.db2.gz FQRPFPCGSADEPR-UHFFFAOYSA-N 2 0 471.001 5.016 1 10 JKCFRP CCCCCC[NH+](CCCCCC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000045202766 563178993 /nfs/dbraw/zinc/17/89/93/563178993.db2.gz LUNAIBNXRGHJRM-UHFFFAOYSA-N 2 0 498.155 8.705 1 10 JKCFRP CC/C(=C(\CC)c1ccc(O)c(C[NH2+]C2CCCCC2)c1)c1ccc(O)c(C[NH2+]C2CCCCC2)c1 ZINC000045209999 563179252 /nfs/dbraw/zinc/17/92/52/563179252.db2.gz IESPFZIEDQADLM-FLWNBWAVSA-N 2 0 490.732 7.673 1 10 JKCFRP Oc1c(C[NH2+]CCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053243885 563205444 /nfs/dbraw/zinc/20/54/44/563205444.db2.gz ZMOWLNOPFGZJHE-UHFFFAOYSA-N 2 0 454.618 6.130 1 10 JKCFRP