smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c[nH+]c3cc(NCc4cccc(OC)c4)ccc32)cc1 ZINC000002306828 204033138 /nfs/dbraw/zinc/03/31/38/204033138.db2.gz FFFWZKABVHAJQQ-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO Cc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000003909775 204115278 /nfs/dbraw/zinc/11/52/78/204115278.db2.gz RGARDIRMHXMFOQ-UHFFFAOYSA-N 1 2 361.401 4.726 50 10 FJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(C)cc2)cc1OC ZINC000003013734 210443112 /nfs/dbraw/zinc/44/31/12/210443112.db2.gz YJINKGVQYILBIU-UHFFFAOYSA-N 1 2 373.456 4.963 50 10 FJCALO Oc1c(Cl)cc(Cl)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000055292103 136126423 /nfs/dbraw/zinc/12/64/23/136126423.db2.gz LDXCULSBMPWTTP-UHFFFAOYSA-N 1 2 371.695 4.675 50 10 FJCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)cc1-c1ccc(Cl)cc1 ZINC000004538796 570595576 /nfs/dbraw/zinc/59/55/76/570595576.db2.gz NVLFIZICCOJKDR-UHFFFAOYSA-N 1 2 369.848 4.805 50 10 FJCALO COc1ccc([C@H]2C[C@H](c3ccccc3O)Nc3[nH+]c4ccccc4n32)cc1 ZINC000072332974 571123700 /nfs/dbraw/zinc/12/37/00/571123700.db2.gz ZKFDBWDVBPKZCT-TZIWHRDSSA-N 1 2 371.440 4.897 50 10 FJCALO Clc1ccc2[nH+]c(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n2c1 ZINC000003906267 571189120 /nfs/dbraw/zinc/18/91/20/571189120.db2.gz JYDMDZQBQFCROH-UHFFFAOYSA-N 1 2 353.765 4.720 50 10 FJCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000003909818 204115317 /nfs/dbraw/zinc/11/53/17/204115317.db2.gz JJVZUQDJQUVOMA-UHFFFAOYSA-N 1 2 361.401 4.726 50 10 aggregator FJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3cccc(O)c3)c(O)c2n1 ZINC000004123980 204123090 /nfs/dbraw/zinc/12/30/90/204123090.db2.gz XNVKOJUDUHKCBK-HXUWFJFHSA-N 1 2 357.413 4.551 50 10 FJCALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004164785 204124883 /nfs/dbraw/zinc/12/48/83/204124883.db2.gz VMUHMDGSZGRPDO-NRFANRHFSA-N 1 2 371.440 4.936 50 10 FJCALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004840963 204167962 /nfs/dbraw/zinc/16/79/62/204167962.db2.gz YPSLZNUGTACETK-HSZRJFAPSA-N 1 2 371.440 4.936 50 10 FJCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2oc(=O)c1-c1ccccc1 ZINC000004340367 570749698 /nfs/dbraw/zinc/74/96/98/570749698.db2.gz BRCJYCBBVRVJQJ-HNNXBMFYSA-N 1 2 363.457 4.706 50 10 FJCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2oc(=O)c1-c1ccccc1 ZINC000004340367 570749701 /nfs/dbraw/zinc/74/97/01/570749701.db2.gz BRCJYCBBVRVJQJ-HNNXBMFYSA-N 1 2 363.457 4.706 50 10 FJCALO CN(C)c1ccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019300109 570885332 /nfs/dbraw/zinc/88/53/32/570885332.db2.gz PPLTZSDLFYPWIJ-UHFFFAOYSA-N 1 2 371.528 4.769 50 10 FJCALO CN(C)c1ccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)cc1 ZINC000019300109 570885336 /nfs/dbraw/zinc/88/53/36/570885336.db2.gz PPLTZSDLFYPWIJ-UHFFFAOYSA-N 1 2 371.528 4.769 50 10 FJCALO CC(C)c1cc([C@@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720189 570933316 /nfs/dbraw/zinc/93/33/16/570933316.db2.gz LXLFAFUFFSDEBL-HNNXBMFYSA-N 1 2 365.271 4.603 50 10 FJCALO CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720189 570933317 /nfs/dbraw/zinc/93/33/17/570933317.db2.gz LXLFAFUFFSDEBL-HNNXBMFYSA-N 1 2 365.271 4.603 50 10 FJCALO Cc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH+]1CCC(C)CC1 ZINC000000630728 210252968 /nfs/dbraw/zinc/25/29/68/210252968.db2.gz ILROOATVOJRTPZ-UHFFFAOYSA-N 1 2 363.457 4.706 50 10 FJCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004755067 204161711 /nfs/dbraw/zinc/16/17/11/204161711.db2.gz AHNAFZFKKQYFAI-OAQYLSRUSA-N 1 2 371.440 4.854 50 10 FJCALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004840962 204167627 /nfs/dbraw/zinc/16/76/27/204167627.db2.gz YPSLZNUGTACETK-QHCPKHFHSA-N 1 2 371.440 4.936 50 10 FJCALO CCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000001176519 210330445 /nfs/dbraw/zinc/33/04/45/210330445.db2.gz AYHQUMYYTLJGIJ-UHFFFAOYSA-N 1 2 360.255 4.527 50 10 FJCALO CC(C)n1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000013687214 211048912 /nfs/dbraw/zinc/04/89/12/211048912.db2.gz KPCMPXSJDILUMQ-UHFFFAOYSA-N 1 2 360.255 4.697 50 10 FJCALO Cc1cccc(N2CC[NH+](Cc3cc(Cl)cc(Cl)c3O)CC2)c1C ZINC000055292239 132303400 /nfs/dbraw/zinc/30/34/00/132303400.db2.gz YKHYCXJLFPDDIW-UHFFFAOYSA-N 1 2 365.304 4.638 50 10 FJCALO Oc1c(Cl)cc(Cl)cc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000055292213 136126450 /nfs/dbraw/zinc/12/64/50/136126450.db2.gz IEXUVPDZUXXOBY-UHFFFAOYSA-N 1 2 371.695 4.675 50 10 FJCALO CC1=NN(c2ccccc2)C(=O)C1=C[NH2+]N(c1ccccc1)c1ccccc1 ZINC000100557167 222246590 /nfs/dbraw/zinc/24/65/90/222246590.db2.gz OHYAETSHXPNCET-OQKWZONESA-N 1 2 368.440 4.636 50 10 FJCALO COc1cccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)c1OC ZINC000001168024 570486332 /nfs/dbraw/zinc/48/63/32/570486332.db2.gz QJSXSQKGPONJPX-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO COC(=O)c1ccccc1Nc1c(-c2ccc(C)o2)[nH+]c2cc(C)ccn21 ZINC000035616096 571078294 /nfs/dbraw/zinc/07/82/94/571078294.db2.gz CYUAKNFLWFANND-UHFFFAOYSA-N 1 2 361.401 4.741 50 10 FJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1OC ZINC000001187221 210332000 /nfs/dbraw/zinc/33/20/00/210332000.db2.gz OOKFRASIHFMNAG-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO COc1ccccc1-n1c[nH+]c2cc(NCc3ccc(N(C)C)cc3)ccc21 ZINC000001097816 210316035 /nfs/dbraw/zinc/31/60/35/210316035.db2.gz ZPPFTBLVAQQGMW-UHFFFAOYSA-N 1 2 372.472 4.712 50 10 FJCALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000004164788 570579556 /nfs/dbraw/zinc/57/95/56/570579556.db2.gz VMUHMDGSZGRPDO-OAQYLSRUSA-N 1 2 371.440 4.936 50 10 FJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccnc2)cc(Cl)c2cccnc12 ZINC000019849855 570905023 /nfs/dbraw/zinc/90/50/23/570905023.db2.gz ZQQXRNUVLBLBNW-SFHVURJKSA-N 1 2 362.820 4.585 50 10 FJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(F)cc3)c(O)c2n1 ZINC000002977795 204072417 /nfs/dbraw/zinc/07/24/17/204072417.db2.gz LFYIPVBMUBBSDE-FQEVSTJZSA-N 1 2 359.404 4.984 50 10 FJCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000000947306 206143984 /nfs/dbraw/zinc/14/39/84/206143984.db2.gz QDQKNQUWCAUUJR-FQEVSTJZSA-N 1 2 357.413 4.546 50 10 FJCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000000947307 206144076 /nfs/dbraw/zinc/14/40/76/206144076.db2.gz QDQKNQUWCAUUJR-HXUWFJFHSA-N 1 2 357.413 4.546 50 10 FJCALO CCC[NH+](CCC)c1ccc([C@@H]2Nc3sc(C)c(C)c3C(=O)N2)cc1 ZINC000001901637 210374845 /nfs/dbraw/zinc/37/48/45/210374845.db2.gz DYBGMHYITNVQPC-SFHVURJKSA-N 1 2 357.523 4.845 50 10 FJCALO C[C@@H]1CCC[C@H](C)[N@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934312 210291631 /nfs/dbraw/zinc/29/16/31/210291631.db2.gz ARHMXGGUMSXGFS-IYBDPMFKSA-N 1 2 363.457 4.929 50 10 biogenic,in-vitro FJCALO C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934312 210291635 /nfs/dbraw/zinc/29/16/35/210291635.db2.gz ARHMXGGUMSXGFS-IYBDPMFKSA-N 1 2 363.457 4.929 50 10 biogenic,in-vitro FJCALO COc1ccc(-n2c[nH+]c3cc(NCc4ccccc4OC)ccc32)cc1 ZINC000000860978 210282420 /nfs/dbraw/zinc/28/24/20/210282420.db2.gz CWVNGHGRVCDVIO-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)cc(C)c2c3ccccc3c(=O)oc12 ZINC000000629663 567891977 /nfs/dbraw/zinc/89/19/77/567891977.db2.gz UKJAVIXLTRJIIJ-OAHLLOKOSA-N 1 2 351.446 4.725 50 10 FJCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)cc(C)c2c3ccccc3c(=O)oc12 ZINC000000629663 567891978 /nfs/dbraw/zinc/89/19/78/567891978.db2.gz UKJAVIXLTRJIIJ-OAHLLOKOSA-N 1 2 351.446 4.725 50 10 FJCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000004755068 570605193 /nfs/dbraw/zinc/60/51/93/570605193.db2.gz AHNAFZFKKQYFAI-NRFANRHFSA-N 1 2 371.440 4.854 50 10 FJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccncc2)cc(Cl)c2cccnc12 ZINC000040384070 571095286 /nfs/dbraw/zinc/09/52/86/571095286.db2.gz JQHLLBXEINTDJB-SFHVURJKSA-N 1 2 362.820 4.585 50 10 FJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(F)cc3)c(O)c2n1 ZINC000002977794 204072209 /nfs/dbraw/zinc/07/22/09/204072209.db2.gz LFYIPVBMUBBSDE-HXUWFJFHSA-N 1 2 359.404 4.984 50 10 FJCALO CC(C)c1cc([C@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720191 211323390 /nfs/dbraw/zinc/32/33/90/211323390.db2.gz LXLFAFUFFSDEBL-OAHLLOKOSA-N 1 2 365.271 4.603 50 10 FJCALO CC(C)c1cc([C@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720191 211323393 /nfs/dbraw/zinc/32/33/93/211323393.db2.gz LXLFAFUFFSDEBL-OAHLLOKOSA-N 1 2 365.271 4.603 50 10 FJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccccn2)cc(Cl)c2cccnc12 ZINC000019849903 211259109 /nfs/dbraw/zinc/25/91/09/211259109.db2.gz VUANHPCNSHUHCF-GOSISDBHSA-N 1 2 362.820 4.585 50 10 FJCALO C[N@H+](Cc1nccs1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000019791291 570903230 /nfs/dbraw/zinc/90/32/30/570903230.db2.gz BNHKGOGLIUSWGE-UHFFFAOYSA-N 1 2 367.499 4.757 50 10 FJCALO C[N@@H+](Cc1nccs1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000019791291 570903232 /nfs/dbraw/zinc/90/32/32/570903232.db2.gz BNHKGOGLIUSWGE-UHFFFAOYSA-N 1 2 367.499 4.757 50 10 FJCALO COC(=O)c1ccccc1Nc1c(-c2ccc(C)o2)[nH+]c2ccc(C)cn21 ZINC000035616072 571078079 /nfs/dbraw/zinc/07/80/79/571078079.db2.gz ARJWWNQLUTZNSZ-UHFFFAOYSA-N 1 2 361.401 4.741 50 10 FJCALO COc1ccc([C@H]2C[C@@H](c3ccccc3O)Nc3[nH+]c4ccccc4n32)cc1 ZINC000072332976 571123610 /nfs/dbraw/zinc/12/36/10/571123610.db2.gz ZKFDBWDVBPKZCT-PZJWPPBQSA-N 1 2 371.440 4.897 50 10 FJCALO C[N@H+](Cc1nc2ccccc2s1)Cc1c(O)c(Cl)cc(Cl)c1O ZINC000012920604 571145286 /nfs/dbraw/zinc/14/52/86/571145286.db2.gz ZFOKTBRIZKDENH-UHFFFAOYSA-N 1 2 369.273 4.646 50 10 FJCALO C[N@@H+](Cc1nc2ccccc2s1)Cc1c(O)c(Cl)cc(Cl)c1O ZINC000012920604 571145288 /nfs/dbraw/zinc/14/52/88/571145288.db2.gz ZFOKTBRIZKDENH-UHFFFAOYSA-N 1 2 369.273 4.646 50 10 FJCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccco2)cc(Cl)c2cccnc12 ZINC000019849878 210156165 /nfs/dbraw/zinc/15/61/65/210156165.db2.gz SZEZEZHDZJZXEC-QGZVFWFLSA-N 1 2 351.793 4.783 50 10 in-vitro FJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2OC)cc1 ZINC000003899654 204114605 /nfs/dbraw/zinc/11/46/05/204114605.db2.gz OKEQVACWLNFZTP-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 aggregator FJCALO CN(C)c1ccc(/C=C2\CCC(C3=CCCC3)=C2[NH+]2CCOCC2)cc1 ZINC000000978150 210297716 /nfs/dbraw/zinc/29/77/16/210297716.db2.gz BHDKASMGUZMRFH-LVZFUZTISA-N 1 2 350.506 4.626 50 10 FJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccco2)cc(Cl)c2cccnc12 ZINC000005077645 570620799 /nfs/dbraw/zinc/62/07/99/570620799.db2.gz SZEZEZHDZJZXEC-KRWDZBQOSA-N 1 2 351.793 4.783 50 10 FJCALO Cc1c2ccc(O)c(C[NH+]3CCC(C)CC3)c2oc(=O)c1-c1ccccc1 ZINC000004340388 570749766 /nfs/dbraw/zinc/74/97/66/570749766.db2.gz OWWVEEQKQVBIDO-UHFFFAOYSA-N 1 2 363.457 4.706 50 10 FJCALO COC(=O)c1ccccc1Nc1c(-c2ccc(C)o2)[nH+]c2cccc(C)n21 ZINC000035616046 571077997 /nfs/dbraw/zinc/07/79/97/571077997.db2.gz PFMFGFOTLBPTMN-UHFFFAOYSA-N 1 2 361.401 4.741 50 10 FJCALO COC(=O)c1ccc(-n2c(C)cc(-c3cn4cc(C)ccc4[nH+]3)c2C)cc1 ZINC000006315291 571177338 /nfs/dbraw/zinc/17/73/38/571177338.db2.gz KBASRKQNJOXLLS-UHFFFAOYSA-N 1 2 359.429 4.504 50 10 FJCALO COC(=O)c1cccc(C)c1Nc1c(-c2ccco2)[nH+]c2ccc(C)cn21 ZINC000035616103 571308599 /nfs/dbraw/zinc/30/85/99/571308599.db2.gz UVZJXVPWVLQGCD-UHFFFAOYSA-N 1 2 361.401 4.741 50 10 FJCALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3ccc(Cl)cc3)c(=O)oc21 ZINC000001237115 219392251 /nfs/dbraw/zinc/39/22/51/219392251.db2.gz RJKWVOWGEHHHCY-UHFFFAOYSA-N 1 2 357.837 4.661 50 10 FJCALO CCc1cc2c3ccccc3c(=O)oc2c(C[N@H+]2CCCC[C@@H]2CC)c1O ZINC000000943873 209383172 /nfs/dbraw/zinc/38/31/72/209383172.db2.gz RNHXDLGXQCNNDE-INIZCTEOSA-N 1 2 365.473 4.979 50 10 FJCALO CCc1cc2c3ccccc3c(=O)oc2c(C[N@@H+]2CCCC[C@@H]2CC)c1O ZINC000000943873 209383175 /nfs/dbraw/zinc/38/31/75/209383175.db2.gz RNHXDLGXQCNNDE-INIZCTEOSA-N 1 2 365.473 4.979 50 10 FJCALO CCc1cc2c3ccccc3c(=O)oc2c(C[NH+]2CCCCCC2)c1O ZINC000000943875 209382867 /nfs/dbraw/zinc/38/28/67/209382867.db2.gz BYUJULDDRCAPGD-UHFFFAOYSA-N 1 2 351.446 4.590 50 10 FJCALO CC1=NN(c2ccccc2)C(=O)C1=C[NH2+]N(c1ccccc1)c1ccccc1 ZINC000009171772 207260303 /nfs/dbraw/zinc/26/03/03/207260303.db2.gz OHYAETSHXPNCET-XLNRJJMWSA-N 1 2 368.440 4.636 50 10 FJCALO Cc1ccc([C@H](c2cc([N+](=O)[O-])ccc2O)[N@H+](C)Cc2ccccc2)cc1 ZINC000048252112 208392719 /nfs/dbraw/zinc/39/27/19/208392719.db2.gz OXCKRQBCQZWUPV-JOCHJYFZSA-N 1 2 362.429 4.830 50 10 FJCALO Cc1ccc([C@H](c2cc([N+](=O)[O-])ccc2O)[N@@H+](C)Cc2ccccc2)cc1 ZINC000048252112 208392725 /nfs/dbraw/zinc/39/27/25/208392725.db2.gz OXCKRQBCQZWUPV-JOCHJYFZSA-N 1 2 362.429 4.830 50 10 FJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccc(O)c3)c(O)c2n1 ZINC000004123981 570577661 /nfs/dbraw/zinc/57/76/61/570577661.db2.gz XNVKOJUDUHKCBK-FQEVSTJZSA-N 1 2 357.413 4.551 50 10 FJCALO CCC[NH+](CCC)c1ccc([C@H]2Nc3sc(C)c(C)c3C(=O)N2)cc1 ZINC000001901636 571173513 /nfs/dbraw/zinc/17/35/13/571173513.db2.gz DYBGMHYITNVQPC-GOSISDBHSA-N 1 2 357.523 4.845 50 10 FJCALO CN(C)c1ccc(/C=C2/CCC(C3=CCCC3)=C2[NH+]2CCOCC2)cc1 ZINC000096401648 222119347 /nfs/dbraw/zinc/11/93/47/222119347.db2.gz BHDKASMGUZMRFH-JZJYNLBNSA-N 1 2 350.506 4.626 50 10 FJCALO COc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccc(OC)cc2)cc1 ZINC000000860977 570461465 /nfs/dbraw/zinc/46/14/65/570461465.db2.gz NPIICRVNFVQQQJ-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO O=[N+]([O-])c1ccc(N2C=C3CCCC4=[NH+]N(c5ccccc5)S2=C34)cc1 ZINC000017118457 570868763 /nfs/dbraw/zinc/86/87/63/570868763.db2.gz ORUMAPVSIKWSDF-UHFFFAOYSA-N 1 2 364.430 4.630 50 10 FJCALO COC(=O)c1ccccc1Nc1c(-c2ccco2)[nH+]c2ccc(Cl)cn21 ZINC000035616034 571078015 /nfs/dbraw/zinc/07/80/15/571078015.db2.gz JETFFBOINXWFRO-UHFFFAOYSA-N 1 2 367.792 4.778 50 10 FJCALO COc1ccc([C@@H]2C[C@@H](c3ccccc3O)Nc3[nH+]c4ccccc4n32)cc1 ZINC000072332975 571123799 /nfs/dbraw/zinc/12/37/99/571123799.db2.gz ZKFDBWDVBPKZCT-FPOVZHCZSA-N 1 2 371.440 4.897 50 10 FJCALO COc1ccccc1CNc1ccc2c(c1)[nH+]cn2-c1ccccc1OC ZINC000001097764 219368733 /nfs/dbraw/zinc/36/87/33/219368733.db2.gz CITVAIAZDOSXLX-UHFFFAOYSA-N 1 2 359.429 4.655 50 10 FJCALO Cc1ccc(O)c(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)c1 ZINC000019325145 220250068 /nfs/dbraw/zinc/25/00/68/220250068.db2.gz QFFBSZRLFXPAMC-UHFFFAOYSA-N 1 2 358.485 4.717 50 10 FJCALO Cc1ccc(O)c(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)c1 ZINC000019325145 220250071 /nfs/dbraw/zinc/25/00/71/220250071.db2.gz QFFBSZRLFXPAMC-UHFFFAOYSA-N 1 2 358.485 4.717 50 10 FJCALO COc1ccc2c(c1)S[C@@H](c1ccccc1F)CCN2Cc1[nH]cc[nH+]1 ZINC000012151176 207343590 /nfs/dbraw/zinc/34/35/90/207343590.db2.gz KYFZRBCWCHREJN-GOSISDBHSA-N 1 2 369.465 4.801 50 10 FJCALO Cc1nc(SCC(=O)Nc2c3ccccc3[nH+]c3ccccc32)oc1C ZINC000019849901 220301347 /nfs/dbraw/zinc/30/13/47/220301347.db2.gz NIAQOHNILRYHDK-UHFFFAOYSA-N 1 2 363.442 4.724 50 10 FJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(O)cc3)c(O)c2n1 ZINC000019973544 220309103 /nfs/dbraw/zinc/30/91/03/220309103.db2.gz RRIODFGQKSZHSE-FQEVSTJZSA-N 1 2 357.413 4.551 50 10 FJCALO C[C@@H]1CCC[C@@H](C)[NH+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934313 560180038 /nfs/dbraw/zinc/18/00/38/560180038.db2.gz ARHMXGGUMSXGFS-HZPDHXFCSA-N 1 2 363.457 4.929 50 10 biogenic,in-vitro FJCALO C[N@H+](Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000000934316 570464121 /nfs/dbraw/zinc/46/41/21/570464121.db2.gz NWYXJTXDLWTYPX-UHFFFAOYSA-N 1 2 363.457 4.930 50 10 FJCALO C[N@@H+](Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000000934316 570464125 /nfs/dbraw/zinc/46/41/25/570464125.db2.gz NWYXJTXDLWTYPX-UHFFFAOYSA-N 1 2 363.457 4.930 50 10 FJCALO CC(C)C[NH+](Cc1c(O)ccc2c3ccccc3c(=O)oc21)CC(C)C ZINC000000947045 570465094 /nfs/dbraw/zinc/46/50/94/570465094.db2.gz HMJVHHJDGRQYBJ-UHFFFAOYSA-N 1 2 353.462 4.766 50 10 FJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccccn2)cc(Cl)c2cccnc12 ZINC000005049225 570619602 /nfs/dbraw/zinc/61/96/02/570619602.db2.gz VUANHPCNSHUHCF-SFHVURJKSA-N 1 2 362.820 4.585 50 10 FJCALO Cc1c2ccc(O)c(C[NH+]3CCCC3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004353876 570753776 /nfs/dbraw/zinc/75/37/76/570753776.db2.gz TTXZDXRYOLLSBM-UHFFFAOYSA-N 1 2 369.848 4.723 50 10 FJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccncc2)cc(Cl)c2cccnc12 ZINC000040384073 571095333 /nfs/dbraw/zinc/09/53/33/571095333.db2.gz JQHLLBXEINTDJB-GOSISDBHSA-N 1 2 362.820 4.585 50 10 FJCALO COc1ccc([C@@H]2C[C@H](c3ccccc3O)Nc3[nH+]c4ccccc4n32)cc1 ZINC000072332973 571123739 /nfs/dbraw/zinc/12/37/39/571123739.db2.gz ZKFDBWDVBPKZCT-CTNGQTDRSA-N 1 2 371.440 4.897 50 10 FJCALO CCc1cc2c3ccccc3c(=O)oc2c(C[N@H+]2CCCC[C@H]2CC)c1O ZINC000000943871 219344520 /nfs/dbraw/zinc/34/45/20/219344520.db2.gz RNHXDLGXQCNNDE-MRXNPFEDSA-N 1 2 365.473 4.979 50 10 FJCALO CCc1cc2c3ccccc3c(=O)oc2c(C[N@@H+]2CCCC[C@H]2CC)c1O ZINC000000943871 219344524 /nfs/dbraw/zinc/34/45/24/219344524.db2.gz RNHXDLGXQCNNDE-MRXNPFEDSA-N 1 2 365.473 4.979 50 10 FJCALO CCCC[NH+](CCCC)Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000001917391 209391154 /nfs/dbraw/zinc/39/11/54/209391154.db2.gz USEDWUWLBWNBGR-UHFFFAOYSA-N 1 2 357.494 4.780 50 10 FJCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004841958 207054150 /nfs/dbraw/zinc/05/41/50/207054150.db2.gz RGZLLMZYKBBZCE-QFIPXVFZSA-N 1 2 357.413 4.546 50 10 FJCALO Cc1ccc([C@@H](c2cc([N+](=O)[O-])ccc2O)[N@H+](C)Cc2ccccc2)cc1 ZINC000048252110 208394415 /nfs/dbraw/zinc/39/44/15/208394415.db2.gz OXCKRQBCQZWUPV-QFIPXVFZSA-N 1 2 362.429 4.830 50 10 FJCALO Cc1ccc([C@@H](c2cc([N+](=O)[O-])ccc2O)[N@@H+](C)Cc2ccccc2)cc1 ZINC000048252110 208394419 /nfs/dbraw/zinc/39/44/19/208394419.db2.gz OXCKRQBCQZWUPV-QFIPXVFZSA-N 1 2 362.429 4.830 50 10 FJCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)cc(C)c2c3ccccc3c(=O)oc12 ZINC000000629660 567891993 /nfs/dbraw/zinc/89/19/93/567891993.db2.gz UKJAVIXLTRJIIJ-HNNXBMFYSA-N 1 2 351.446 4.725 50 10 FJCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)cc(C)c2c3ccccc3c(=O)oc12 ZINC000000629660 567891994 /nfs/dbraw/zinc/89/19/94/567891994.db2.gz UKJAVIXLTRJIIJ-HNNXBMFYSA-N 1 2 351.446 4.725 50 10 FJCALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000001168796 570486837 /nfs/dbraw/zinc/48/68/37/570486837.db2.gz LRIKTDRCLNJXMA-HXUWFJFHSA-N 1 2 357.413 4.546 50 10 FJCALO CN(C)c1ccc(CNc2[nH+]c3ccccc3n2Cc2ccccc2)cc1 ZINC000001221273 570495231 /nfs/dbraw/zinc/49/52/31/570495231.db2.gz SAUFCCBTVCWDED-UHFFFAOYSA-N 1 2 356.473 4.763 50 10 FJCALO COc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000002497703 571337478 /nfs/dbraw/zinc/33/74/78/571337478.db2.gz UBJAGHISPIQEDY-NRFANRHFSA-N 1 2 371.440 4.854 50 10 FJCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3F)c(O)c2n1 ZINC000002502835 571337534 /nfs/dbraw/zinc/33/75/34/571337534.db2.gz ZBSFWMFAUJYPJC-NRFANRHFSA-N 1 2 359.404 4.984 50 10 FJCALO Clc1ccc2[nH+]c(-c3ccco3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000004499463 207023004 /nfs/dbraw/zinc/02/30/04/207023004.db2.gz XDNBEUHHENOMDY-UHFFFAOYSA-N 1 2 367.792 4.763 50 10 FJCALO COc1ccc2c(c1)S[C@H](c1ccccc1F)CCN2Cc1[nH]cc[nH+]1 ZINC000012151175 207343516 /nfs/dbraw/zinc/34/35/16/207343516.db2.gz KYFZRBCWCHREJN-SFHVURJKSA-N 1 2 369.465 4.801 50 10 FJCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccnc2)cc(Cl)c2cccnc12 ZINC000019849858 220301786 /nfs/dbraw/zinc/30/17/86/220301786.db2.gz ZQQXRNUVLBLBNW-GOSISDBHSA-N 1 2 362.820 4.585 50 10 FJCALO C[NH+](C)Cc1c2c(C(=O)c3cccs3)coc2c2ccccc2c1O ZINC000020392671 570914968 /nfs/dbraw/zinc/91/49/68/570914968.db2.gz FCOJLFJOSUARLY-UHFFFAOYSA-N 1 2 351.427 4.646 50 10 FJCALO CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2cc[nH+]c2)c1 ZINC000210526771 571310262 /nfs/dbraw/zinc/31/02/62/571310262.db2.gz PCIJWPBOCDNTJF-UHFFFAOYSA-N 1 2 366.509 4.596 50 10 in-vitro FJCALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000002497697 571337474 /nfs/dbraw/zinc/33/74/74/571337474.db2.gz UBJAGHISPIQEDY-OAQYLSRUSA-N 1 2 371.440 4.854 50 10 FJCALO C[C@H]1CCC[C@H](C)[NH+]1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934314 219342477 /nfs/dbraw/zinc/34/24/77/219342477.db2.gz ARHMXGGUMSXGFS-HOTGVXAUSA-N 1 2 363.457 4.929 50 10 biogenic,in-vitro FJCALO CCCC[N@H+](CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000001782044 570507385 /nfs/dbraw/zinc/50/73/85/570507385.db2.gz GOANVLYQSREXOW-UHFFFAOYSA-N 1 2 351.446 4.788 50 10 FJCALO CCCC[N@@H+](CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000001782044 570507387 /nfs/dbraw/zinc/50/73/87/570507387.db2.gz GOANVLYQSREXOW-UHFFFAOYSA-N 1 2 351.446 4.788 50 10 FJCALO O=c1ccc2ccc(O)c(C[N@H+](Cc3cccs3)C3CCCC3)c2o1 ZINC000015833998 571132715 /nfs/dbraw/zinc/13/27/15/571132715.db2.gz PCDGDNYDMKCOCT-UHFFFAOYSA-N 1 2 355.459 4.505 50 10 FJCALO O=c1ccc2ccc(O)c(C[N@@H+](Cc3cccs3)C3CCCC3)c2o1 ZINC000015833998 571132717 /nfs/dbraw/zinc/13/27/17/571132717.db2.gz PCDGDNYDMKCOCT-UHFFFAOYSA-N 1 2 355.459 4.505 50 10 FJCALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000003909851 571189230 /nfs/dbraw/zinc/18/92/30/571189230.db2.gz FZGRWVOHTWVIPG-UHFFFAOYSA-N 1 2 361.401 4.726 50 10 FJCALO C[N@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934318 219342401 /nfs/dbraw/zinc/34/24/01/219342401.db2.gz UJDDXBAHKLXHGZ-UHFFFAOYSA-N 1 2 371.436 4.798 50 10 FJCALO C[N@@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000934318 219342403 /nfs/dbraw/zinc/34/24/03/219342403.db2.gz UJDDXBAHKLXHGZ-UHFFFAOYSA-N 1 2 371.436 4.798 50 10 FJCALO CC[NH+](CC)c1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1 ZINC000001157284 219382485 /nfs/dbraw/zinc/38/24/85/219382485.db2.gz DZUCHXNDNHGUHN-UHFFFAOYSA-N 1 2 355.463 4.811 50 10 FJCALO Cc1ccc(C)c(N2CC[NH+](Cc3cc(Cl)cc(Cl)c3O)CC2)c1 ZINC000055292277 136126408 /nfs/dbraw/zinc/12/64/08/136126408.db2.gz WFPMUKHDXCXTNT-UHFFFAOYSA-N 1 2 365.304 4.638 50 10 FJCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2oc(=O)c1-c1ccccc1 ZINC000004340369 570749786 /nfs/dbraw/zinc/74/97/86/570749786.db2.gz BRCJYCBBVRVJQJ-OAHLLOKOSA-N 1 2 363.457 4.706 50 10 FJCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2oc(=O)c1-c1ccccc1 ZINC000004340369 570749791 /nfs/dbraw/zinc/74/97/91/570749791.db2.gz BRCJYCBBVRVJQJ-OAHLLOKOSA-N 1 2 363.457 4.706 50 10 FJCALO CCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000013536184 570778723 /nfs/dbraw/zinc/77/87/23/570778723.db2.gz JKAWNZMERHJFSN-UHFFFAOYSA-N 1 2 374.282 4.917 50 10 FJCALO COc1ccc(C[N@H+](Cc2c(O)c(Cl)cc(Cl)c2O)C2CC2)cc1 ZINC000024988816 570988194 /nfs/dbraw/zinc/98/81/94/570988194.db2.gz KHIGAEVYQBKFET-UHFFFAOYSA-N 1 2 368.260 4.578 50 10 FJCALO COc1ccc(C[N@@H+](Cc2c(O)c(Cl)cc(Cl)c2O)C2CC2)cc1 ZINC000024988816 570988195 /nfs/dbraw/zinc/98/81/95/570988195.db2.gz KHIGAEVYQBKFET-UHFFFAOYSA-N 1 2 368.260 4.578 50 10 FJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3F)c(O)c2n1 ZINC000002502834 571337565 /nfs/dbraw/zinc/33/75/65/571337565.db2.gz ZBSFWMFAUJYPJC-OAQYLSRUSA-N 1 2 359.404 4.984 50 10 FJCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(O)ccc3ncccc32)cc1 ZINC000004841959 207054823 /nfs/dbraw/zinc/05/48/23/207054823.db2.gz RGZLLMZYKBBZCE-JOCHJYFZSA-N 1 2 357.413 4.546 50 10 FJCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(O)cc3)c(O)c2n1 ZINC000019973545 220308321 /nfs/dbraw/zinc/30/83/21/220308321.db2.gz RRIODFGQKSZHSE-HXUWFJFHSA-N 1 2 357.413 4.551 50 10 FJCALO COc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)c1 ZINC000001168795 570486867 /nfs/dbraw/zinc/48/68/67/570486867.db2.gz LRIKTDRCLNJXMA-FQEVSTJZSA-N 1 2 357.413 4.546 50 10 FJCALO