smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c[nH+]c1-c1c(-c2ccccc2)ncn1[C@@H](C)c1ccccc1O ZINC000067740556 215199826 /nfs/dbraw/zinc/19/98/26/215199826.db2.gz ZCBIXGXOIBXLBA-HNNXBMFYSA-N 1 2 344.418 4.564 50 10 EJCALO Oc1c(Cl)cc(Cl)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023323 212270644 /nfs/dbraw/zinc/27/06/44/212270644.db2.gz ZUCUPAKYMMMZRG-MRXNPFEDSA-N 1 2 337.250 4.821 50 10 EJCALO Oc1c(Cl)cc(Cl)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023323 212270647 /nfs/dbraw/zinc/27/06/47/212270647.db2.gz ZUCUPAKYMMMZRG-MRXNPFEDSA-N 1 2 337.250 4.821 50 10 EJCALO CN(C)c1ccc([C@@H]2N3CCCC[C@@H]3CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019324262 212015002 /nfs/dbraw/zinc/01/50/02/212015002.db2.gz NEVIELUTPGBCJW-PKTZIBPZSA-N 1 2 349.522 4.512 50 10 EJCALO CN(C)c1ccc([C@@H]2N3CCCC[C@@H]3CC[N@H+]2Cc2ccccc2)cc1 ZINC000019324262 212015004 /nfs/dbraw/zinc/01/50/04/212015004.db2.gz NEVIELUTPGBCJW-PKTZIBPZSA-N 1 2 349.522 4.512 50 10 EJCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004843244 210297145 /nfs/dbraw/zinc/29/71/45/210297145.db2.gz DQVBVAOJAOOSFS-QFIPXVFZSA-N 1 2 341.414 4.845 50 10 EJCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000004842350 210295898 /nfs/dbraw/zinc/29/58/98/210295898.db2.gz JCZHIEQXDWYEEL-OAQYLSRUSA-N 1 2 327.387 4.537 50 10 EJCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)s1 ZINC000004123995 563495155 /nfs/dbraw/zinc/49/51/55/563495155.db2.gz HFGMIGJDJWLJDQ-LJQANCHMSA-N 1 2 347.443 4.907 50 10 EJCALO CN(C)c1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000057211623 214411354 /nfs/dbraw/zinc/41/13/54/214411354.db2.gz UQOPUGXBYMSITD-UHFFFAOYSA-N 1 2 342.446 4.704 50 10 EJCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004843245 210298052 /nfs/dbraw/zinc/29/80/52/210298052.db2.gz DQVBVAOJAOOSFS-JOCHJYFZSA-N 1 2 341.414 4.845 50 10 EJCALO CCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000000111433 563229978 /nfs/dbraw/zinc/22/99/78/563229978.db2.gz CYKZOPPXWPWGLE-UHFFFAOYSA-N 1 2 331.419 4.917 50 10 EJCALO CCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000001830184 563413725 /nfs/dbraw/zinc/41/37/25/563413725.db2.gz ZWQBXELJPZSMPC-UHFFFAOYSA-N 1 2 329.831 4.808 50 10 EJCALO Cc1[nH+]c[nH]c1CSCCOC(c1ccccc1)c1ccccc1 ZINC000002187356 563426165 /nfs/dbraw/zinc/42/61/65/563426165.db2.gz QBXOTSRUZXMIMX-UHFFFAOYSA-N 1 2 338.476 4.758 50 10 EJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccsc3)c(O)c2n1 ZINC000002502836 563434499 /nfs/dbraw/zinc/43/44/99/563434499.db2.gz PTPKJKSDOYLMPY-GOSISDBHSA-N 1 2 347.443 4.907 50 10 EJCALO CN(C)c1ccc([C@H]2N3CCCC[C@H]3CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019324632 212017177 /nfs/dbraw/zinc/01/71/77/212017177.db2.gz NEVIELUTPGBCJW-XZOQPEGZSA-N 1 2 349.522 4.512 50 10 EJCALO CN(C)c1ccc([C@H]2N3CCCC[C@H]3CC[N@H+]2Cc2ccccc2)cc1 ZINC000019324632 212017178 /nfs/dbraw/zinc/01/71/78/212017178.db2.gz NEVIELUTPGBCJW-XZOQPEGZSA-N 1 2 349.522 4.512 50 10 EJCALO CC1=CC(=NNc2ccc(Cl)cc2)C=C(C[NH+]2CCOCC2)C1=O ZINC000013119254 563688396 /nfs/dbraw/zinc/68/83/96/563688396.db2.gz NUQHIMKPLURKFY-QZQOTICOSA-N 1 2 345.830 4.602 50 10 EJCALO Cc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2ccc3c(c2)OCO3)o1 ZINC000003909779 564060345 /nfs/dbraw/zinc/06/03/45/564060345.db2.gz UJQCHRKCYUOYKK-UHFFFAOYSA-N 1 2 347.374 4.683 50 10 EJCALO O=[N+]([O-])c1ccc(N[NH+]=c2c3ccccc3[nH]c3ccccc32)cc1 ZINC000003909557 210091355 /nfs/dbraw/zinc/09/13/55/210091355.db2.gz XNGHZYMOJMDVKN-UHFFFAOYSA-N 1 2 330.347 4.735 50 10 EJCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000000086496 563220471 /nfs/dbraw/zinc/22/04/71/563220471.db2.gz MDKMHIKWIGNKOJ-HXUWFJFHSA-N 1 2 341.414 4.845 50 10 EJCALO O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH+]3CCCCCC3)c2o1 ZINC000000123372 563235363 /nfs/dbraw/zinc/23/53/63/563235363.db2.gz UHPPTGUPKCCNTR-UHFFFAOYSA-N 1 2 349.430 4.542 50 10 EJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccs3)c(O)c2n1 ZINC000021486988 212226378 /nfs/dbraw/zinc/22/63/78/212226378.db2.gz ZHKMFXSAMQTNMX-IBGZPJMESA-N 1 2 347.443 4.907 50 10 EJCALO CN(C)c1ccc([C@H]2N3CCCC[C@@H]3CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019319080 212015826 /nfs/dbraw/zinc/01/58/26/212015826.db2.gz NEVIELUTPGBCJW-DHIUTWEWSA-N 1 2 349.522 4.512 50 10 EJCALO CN(C)c1ccc([C@H]2N3CCCC[C@@H]3CC[N@H+]2Cc2ccccc2)cc1 ZINC000019319080 212015828 /nfs/dbraw/zinc/01/58/28/212015828.db2.gz NEVIELUTPGBCJW-DHIUTWEWSA-N 1 2 349.522 4.512 50 10 EJCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000004842349 210296038 /nfs/dbraw/zinc/29/60/38/210296038.db2.gz JCZHIEQXDWYEEL-NRFANRHFSA-N 1 2 327.387 4.537 50 10 EJCALO Cc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)s1 ZINC000004123996 210125908 /nfs/dbraw/zinc/12/59/08/210125908.db2.gz HFGMIGJDJWLJDQ-IBGZPJMESA-N 1 2 347.443 4.907 50 10 EJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(C)cc2)cc1 ZINC000000233939 209497489 /nfs/dbraw/zinc/49/74/89/209497489.db2.gz PTYAJMSVGMUCFR-UHFFFAOYSA-N 1 2 343.430 4.955 50 10 EJCALO COc1ccc(N(Cc2cn3ccccc3[nH+]2)Cc2cccs2)cc1 ZINC000071857749 564176111 /nfs/dbraw/zinc/17/61/11/564176111.db2.gz SYNCYKZJDNVSCQ-UHFFFAOYSA-N 1 2 349.459 4.611 50 10 EJCALO COC(=O)c1sccc1N[NH+]=c1c2ccccc2[nH]c2ccccc21 ZINC000003909542 210091482 /nfs/dbraw/zinc/09/14/82/210091482.db2.gz QXPQVSIWDVOPNA-UHFFFAOYSA-N 1 2 349.415 4.675 50 10 EJCALO Oc1c(Cl)cc(Cl)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023324 212271084 /nfs/dbraw/zinc/27/10/84/212271084.db2.gz ZUCUPAKYMMMZRG-INIZCTEOSA-N 1 2 337.250 4.821 50 10 EJCALO Oc1c(Cl)cc(Cl)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023324 212271088 /nfs/dbraw/zinc/27/10/88/212271088.db2.gz ZUCUPAKYMMMZRG-INIZCTEOSA-N 1 2 337.250 4.821 50 10 EJCALO Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccccc1O ZINC000019902617 212082122 /nfs/dbraw/zinc/08/21/22/212082122.db2.gz FKAHSBXKXQRRCW-NRFANRHFSA-N 1 2 329.403 4.778 50 10 EJCALO CN(C)c1ccc([C@@H]2N3CCCC[C@H]3CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019331823 212016835 /nfs/dbraw/zinc/01/68/35/212016835.db2.gz NEVIELUTPGBCJW-GOTSBHOMSA-N 1 2 349.522 4.512 50 10 EJCALO CN(C)c1ccc([C@@H]2N3CCCC[C@H]3CC[N@H+]2Cc2ccccc2)cc1 ZINC000019331823 212016839 /nfs/dbraw/zinc/01/68/39/212016839.db2.gz NEVIELUTPGBCJW-GOTSBHOMSA-N 1 2 349.522 4.512 50 10 EJCALO CCCCCn1c2ccccc2[nH+]c1NCc1ccc(N(C)C)cc1 ZINC000016361712 211897945 /nfs/dbraw/zinc/89/79/45/211897945.db2.gz BXOGXHUHTWRYOC-UHFFFAOYSA-N 1 2 336.483 4.905 50 10 EJCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(F)cc1 ZINC000004841208 210296706 /nfs/dbraw/zinc/29/67/06/210296706.db2.gz TUGRAKNQRVNNEC-OAQYLSRUSA-N 1 2 345.377 4.676 50 10 EJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(F)cc2)ccc2cccnc21 ZINC000000086385 563220492 /nfs/dbraw/zinc/22/04/92/563220492.db2.gz ZFIFSEVGGSGLQA-LJQANCHMSA-N 1 2 345.377 4.676 50 10 EJCALO CCCn1c2ccccc2[nH+]c1N[C@@H](C)c1cc(Cl)ccc1O ZINC000000111465 563229898 /nfs/dbraw/zinc/22/98/98/563229898.db2.gz ONMZSGUEAUWIAY-LBPRGKRZSA-N 1 2 329.831 4.978 50 10 EJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2F)ccc2cccnc21 ZINC000000086430 563220445 /nfs/dbraw/zinc/22/04/45/563220445.db2.gz MUKYQISWKUJOTN-HXUWFJFHSA-N 1 2 345.377 4.676 50 10 EJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(F)c2)ccc2cccnc21 ZINC000000038297 563968612 /nfs/dbraw/zinc/96/86/12/563968612.db2.gz SVVYTUGDBBGVBU-LJQANCHMSA-N 1 2 345.377 4.676 50 10 EJCALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc3c(c2)OCO3)o1 ZINC000003909857 210092325 /nfs/dbraw/zinc/09/23/25/210092325.db2.gz KVELZMIBMBSXPU-UHFFFAOYSA-N 1 2 347.374 4.683 50 10 EJCALO Cc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000000086493 563220419 /nfs/dbraw/zinc/22/04/19/563220419.db2.gz MDKMHIKWIGNKOJ-FQEVSTJZSA-N 1 2 341.414 4.845 50 10 EJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3)c(O)c2n1 ZINC000000457913 563325256 /nfs/dbraw/zinc/32/52/56/563325256.db2.gz JXFRSLRXSBGCHN-FQEVSTJZSA-N 1 2 341.414 4.845 50 10 EJCALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1F ZINC000004842881 563513036 /nfs/dbraw/zinc/51/30/36/563513036.db2.gz XUTXXCHFSRVQRJ-OAQYLSRUSA-N 1 2 345.377 4.676 50 10 EJCALO Oc1c(Cl)cccc1C[N@H+]1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000095467760 564141150 /nfs/dbraw/zinc/14/11/50/564141150.db2.gz VZRPDNDLMVFQFH-UHFFFAOYSA-N 1 2 338.838 4.816 50 10 EJCALO Oc1c(Cl)cccc1C[N@@H+]1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000095467760 564141151 /nfs/dbraw/zinc/14/11/51/564141151.db2.gz VZRPDNDLMVFQFH-UHFFFAOYSA-N 1 2 338.838 4.816 50 10 EJCALO COc1ccc(Nc2c(-c3ccc(C)o3)[nH+]c3cc(C)ccn32)cc1 ZINC000003909840 210092963 /nfs/dbraw/zinc/09/29/63/210092963.db2.gz YWNPTTOBQMJMMD-UHFFFAOYSA-N 1 2 333.391 4.963 50 10 EJCALO Cc1[nH]c[nH+]c1-c1c(-c2ccccc2)ncn1[C@H](C)c1ccccc1O ZINC000067740557 215199327 /nfs/dbraw/zinc/19/93/27/215199327.db2.gz ZCBIXGXOIBXLBA-OAHLLOKOSA-N 1 2 344.418 4.564 50 10 EJCALO CCCn1c2ccccc2[nH+]c1NCc1ccc(N(CC)CC)cc1 ZINC000000617376 209682190 /nfs/dbraw/zinc/68/21/90/209682190.db2.gz YYKXVVPZXUIMIJ-UHFFFAOYSA-N 1 2 336.483 4.905 50 10 EJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2F)ccc2cccnc21 ZINC000000086416 563220391 /nfs/dbraw/zinc/22/03/91/563220391.db2.gz MUKYQISWKUJOTN-FQEVSTJZSA-N 1 2 345.377 4.676 50 10 EJCALO CCCn1c2ccccc2[nH+]c1N[C@H](C)c1cc(Cl)ccc1O ZINC000000111474 563229954 /nfs/dbraw/zinc/22/99/54/563229954.db2.gz ONMZSGUEAUWIAY-GFCCVEGCSA-N 1 2 329.831 4.978 50 10 EJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3)c(O)c2n1 ZINC000000457912 563325266 /nfs/dbraw/zinc/32/52/66/563325266.db2.gz JXFRSLRXSBGCHN-HXUWFJFHSA-N 1 2 341.414 4.845 50 10 EJCALO Cc1ccccc1[C@@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000002502839 563434598 /nfs/dbraw/zinc/43/45/98/563434598.db2.gz SPRYGMKSLFQEGD-OAQYLSRUSA-N 1 2 341.414 4.845 50 10 EJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccsc3)c(O)c2n1 ZINC000002502837 563434610 /nfs/dbraw/zinc/43/46/10/563434610.db2.gz PTPKJKSDOYLMPY-SFHVURJKSA-N 1 2 347.443 4.907 50 10 EJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000000266685 563989971 /nfs/dbraw/zinc/98/99/71/563989971.db2.gz FZBMDVNZKSEYOE-UHFFFAOYSA-N 1 2 329.403 4.646 50 10 EJCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc3c(c2)OCO3)o1 ZINC000003909824 564060343 /nfs/dbraw/zinc/06/03/43/564060343.db2.gz JJSGJVAONWTPQZ-UHFFFAOYSA-N 1 2 347.374 4.683 50 10 EJCALO Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccccc1O ZINC000019902619 212081844 /nfs/dbraw/zinc/08/18/44/212081844.db2.gz FKAHSBXKXQRRCW-OAQYLSRUSA-N 1 2 329.403 4.778 50 10 EJCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000123376 563235414 /nfs/dbraw/zinc/23/54/14/563235414.db2.gz JGAUFMZMPSQKEH-HNNXBMFYSA-N 1 2 349.430 4.540 50 10 biogenic EJCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000123376 563235420 /nfs/dbraw/zinc/23/54/20/563235420.db2.gz JGAUFMZMPSQKEH-HNNXBMFYSA-N 1 2 349.430 4.540 50 10 biogenic EJCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000123384 563235858 /nfs/dbraw/zinc/23/58/58/563235858.db2.gz JGAUFMZMPSQKEH-OAHLLOKOSA-N 1 2 349.430 4.540 50 10 biogenic EJCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000123384 563235859 /nfs/dbraw/zinc/23/58/59/563235859.db2.gz JGAUFMZMPSQKEH-OAHLLOKOSA-N 1 2 349.430 4.540 50 10 biogenic EJCALO COc1ccccc1CNc1ccc2c(c1)[nH+]cn2-c1ccccc1 ZINC000000170123 563987615 /nfs/dbraw/zinc/98/76/15/563987615.db2.gz GJCFZXHMEQCJTP-UHFFFAOYSA-N 1 2 329.403 4.646 50 10 EJCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1 ZINC000004841207 210296089 /nfs/dbraw/zinc/29/60/89/210296089.db2.gz TUGRAKNQRVNNEC-NRFANRHFSA-N 1 2 345.377 4.676 50 10 EJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(F)cc2)ccc2cccnc21 ZINC000000086371 563220486 /nfs/dbraw/zinc/22/04/86/563220486.db2.gz ZFIFSEVGGSGLQA-IBGZPJMESA-N 1 2 345.377 4.676 50 10 EJCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccc(C)cc4)ccc32)cc1 ZINC000013799841 563723728 /nfs/dbraw/zinc/72/37/28/563723728.db2.gz OPMYSQUCKVLCAM-UHFFFAOYSA-N 1 2 343.430 4.955 50 10 EJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccs2)ccc2cccnc21 ZINC000019851363 212076418 /nfs/dbraw/zinc/07/64/18/212076418.db2.gz ICJKSTJCIAGPIS-SFHVURJKSA-N 1 2 333.416 4.598 50 10 biogenic EJCALO CCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000000454656 563322903 /nfs/dbraw/zinc/32/29/03/563322903.db2.gz VGNDLPHXJKLKMF-UHFFFAOYSA-N 1 2 336.222 4.681 50 10 EJCALO Cc1ccccc1[C@H](Nc1cccc[nH+]1)c1ccc2cccnc2c1O ZINC000002502838 563434521 /nfs/dbraw/zinc/43/45/21/563434521.db2.gz SPRYGMKSLFQEGD-NRFANRHFSA-N 1 2 341.414 4.845 50 10 EJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(F)c2)ccc2cccnc21 ZINC000005932294 564057081 /nfs/dbraw/zinc/05/70/81/564057081.db2.gz SVVYTUGDBBGVBU-IBGZPJMESA-N 1 2 345.377 4.676 50 10 EJCALO COc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000003906265 210090413 /nfs/dbraw/zinc/09/04/13/210090413.db2.gz VTLORRDAQNHLGI-UHFFFAOYSA-N 1 2 339.782 5.000 50 10 EJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccc2)ccc2cccnc21 ZINC000022911740 212332360 /nfs/dbraw/zinc/33/23/60/212332360.db2.gz WHPVVFZPXKODBB-IBGZPJMESA-N 1 2 327.387 4.537 50 10 in-vitro EJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccc2)ccc2cccnc21 ZINC000022911742 212332794 /nfs/dbraw/zinc/33/27/94/212332794.db2.gz WHPVVFZPXKODBB-LJQANCHMSA-N 1 2 327.387 4.537 50 10 in-vitro EJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccs3)c(O)c2n1 ZINC000021486987 212226594 /nfs/dbraw/zinc/22/65/94/212226594.db2.gz ZHKMFXSAMQTNMX-LJQANCHMSA-N 1 2 347.443 4.907 50 10 EJCALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccccc1F ZINC000004842880 210295632 /nfs/dbraw/zinc/29/56/32/210295632.db2.gz XUTXXCHFSRVQRJ-NRFANRHFSA-N 1 2 345.377 4.676 50 10 EJCALO COc1ccccc1CNc1ccc2c(c1)[nH+]cn2-c1ccc(C)cc1 ZINC000000233940 563989022 /nfs/dbraw/zinc/98/90/22/563989022.db2.gz OWPMDYFADUZVOS-UHFFFAOYSA-N 1 2 343.430 4.955 50 10 EJCALO