smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc2c(ccc([O-])c2C[N@@H+](C)Cc2ccccc2)c(=O)c1-c1ccccc1 ZINC000020392372 209235649 /nfs/dbraw/zinc/23/56/49/209235649.db2.gz KVSJWXYRGLRHMN-UHFFFAOYSA-N 0 1 385.463 5.106 50 10 biogenic GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182489 204118425 /nfs/dbraw/zinc/11/84/25/204118425.db2.gz HYHICOOCSYDHAI-UHFFFAOYSA-N 0 1 398.890 5.257 50 10 GKCAMN Cc1ccccc1C[N@H+](C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C)oc21 ZINC000009549869 204315730 /nfs/dbraw/zinc/31/57/30/204315730.db2.gz NRCQDVQQSJRTEO-UHFFFAOYSA-N 0 1 399.490 5.414 50 10 GKCAMN COc1ccc2c(c1)S[C@@H](c1ccccc1F)CCN2Cc1cnc(C)[nH]1 ZINC000012246499 204386695 /nfs/dbraw/zinc/38/66/95/204386695.db2.gz PRRQYLOIEKNIGA-HXUWFJFHSA-N 0 1 383.492 5.110 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019789595 206296418 /nfs/dbraw/zinc/29/64/18/206296418.db2.gz LBDVSYMOKHTHGD-KRWDZBQOSA-N 0 1 397.902 5.584 50 10 biogenic GKCAMN [O-]c1c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000001463149 206382857 /nfs/dbraw/zinc/38/28/57/206382857.db2.gz LQWNWLCRLWPUPR-HXUWFJFHSA-N 0 1 386.417 5.535 50 10 GKCAMN C[C@@H]1CCC[N@@H+](Cc2c([O-])c(Cl)cc3c(-c4ccccc4)cc(=O)oc32)C1 ZINC000020411946 210330845 /nfs/dbraw/zinc/33/08/45/210330845.db2.gz PQSVFDYNLVQGFA-CQSZACIVSA-N 0 1 383.875 5.051 50 10 GKCAMN [O-]c1cc2c(cc1C[NH+]1CCN(c3cccc(Cl)c3)CC1)oc1ccccc12 ZINC000058159407 136154692 /nfs/dbraw/zinc/15/46/92/136154692.db2.gz REDNYMFGPBJDPJ-UHFFFAOYSA-N 0 1 392.886 5.267 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])c(Cl)cc2c(-c3ccccc3)cc(=O)oc21 ZINC000019789555 570219114 /nfs/dbraw/zinc/21/91/14/570219114.db2.gz DOFZUJJFKJSWGS-INIZCTEOSA-N 0 1 397.902 5.584 50 10 GKCAMN Cc1ccc(-c2c[nH]nc2[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000020598816 570269644 /nfs/dbraw/zinc/26/96/44/570269644.db2.gz CBRMZNJPKRDNDB-KRWDZBQOSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1ccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000020598816 570269649 /nfs/dbraw/zinc/26/96/49/570269649.db2.gz CBRMZNJPKRDNDB-KRWDZBQOSA-N 0 1 381.907 5.124 50 10 GKCAMN Oc1c(Cl)cc(Cl)cc1[C@H]1Nc2cc(C(F)(F)F)ccc2-n2cccc21 ZINC000004306097 570366884 /nfs/dbraw/zinc/36/68/84/570366884.db2.gz NLOWHEFAPXGHPF-MRXNPFEDSA-N 0 1 399.199 6.023 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182554 570495890 /nfs/dbraw/zinc/49/58/90/570495890.db2.gz IXPXHTIFIUQBBL-INIZCTEOSA-N 0 1 392.499 5.382 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182554 570495892 /nfs/dbraw/zinc/49/58/92/570495892.db2.gz IXPXHTIFIUQBBL-INIZCTEOSA-N 0 1 392.499 5.382 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182534 570495969 /nfs/dbraw/zinc/49/59/69/570495969.db2.gz NTLNEQWBZYKIFO-HNNXBMFYSA-N 0 1 378.472 5.074 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182534 570495972 /nfs/dbraw/zinc/49/59/72/570495972.db2.gz NTLNEQWBZYKIFO-HNNXBMFYSA-N 0 1 378.472 5.074 50 10 GKCAMN Brc1ccc(-c2nc([C@@H]3CC=CCC3)[nH]c2-c2ccccc2)cc1 ZINC000006728104 570554876 /nfs/dbraw/zinc/55/48/76/570554876.db2.gz YBYBNGRYZFKGRM-QGZVFWFLSA-N 0 1 379.301 6.330 50 10 GKCAMN Cc1c2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340370 570678108 /nfs/dbraw/zinc/67/81/08/570678108.db2.gz UDHQUGUVSWOGGT-AWEZNQCLSA-N 0 1 397.902 5.359 50 10 GKCAMN COc1cccc([C@@H](c2ccc3c(OC)cccc3c2[O-])[NH+]2CCCCC2)c1 ZINC000013732515 570783309 /nfs/dbraw/zinc/78/33/09/570783309.db2.gz ZYACLUDBACJWRH-QHCPKHFHSA-N 0 1 377.484 5.138 50 10 GKCAMN Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1NCc1cc(Cl)ccc1O ZINC000004678504 570824785 /nfs/dbraw/zinc/82/47/85/570824785.db2.gz OENPHDCMPVXWST-UHFFFAOYSA-N 0 1 389.886 5.725 50 10 GKCAMN CCc1ccc(-c2csc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1 ZINC000044827016 570978219 /nfs/dbraw/zinc/97/82/19/570978219.db2.gz VFIIUCPYVURITP-UYRXBGFRSA-N 0 1 388.496 5.091 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c21 ZINC000000634124 212143295 /nfs/dbraw/zinc/14/32/95/212143295.db2.gz PITXMSAZLCZDMS-INIZCTEOSA-N 0 1 393.483 5.214 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c21 ZINC000000634124 212143296 /nfs/dbraw/zinc/14/32/96/212143296.db2.gz PITXMSAZLCZDMS-INIZCTEOSA-N 0 1 393.483 5.214 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182593 204117625 /nfs/dbraw/zinc/11/76/25/204117625.db2.gz AYMYIKSUYDGIEW-HNNXBMFYSA-N 0 1 392.499 5.239 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182593 204117628 /nfs/dbraw/zinc/11/76/28/204117628.db2.gz AYMYIKSUYDGIEW-HNNXBMFYSA-N 0 1 392.499 5.239 50 10 GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182495 204118521 /nfs/dbraw/zinc/11/85/21/204118521.db2.gz PKMDQVFPLKWUQA-UHFFFAOYSA-N 0 1 392.499 5.302 50 10 GKCAMN Oc1ccc2ccccc2c1N=Nc1c(Oc2ccccc2)ccc2ccccc21 ZINC000005485085 204136233 /nfs/dbraw/zinc/13/62/33/204136233.db2.gz BKLOIASTYGUTRB-BYYHNAKLSA-N 0 1 390.442 7.906 50 10 GKCAMN COc1ccc2c(c1)S[C@H](c1ccccc1F)CCN2Cc1cnc(C)[nH]1 ZINC000012246498 204386881 /nfs/dbraw/zinc/38/68/81/204386881.db2.gz PRRQYLOIEKNIGA-FQEVSTJZSA-N 0 1 383.492 5.110 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c21 ZINC000000634112 206290385 /nfs/dbraw/zinc/29/03/85/206290385.db2.gz PEENJXFCZVHDDY-MRXNPFEDSA-N 0 1 393.483 5.357 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c21 ZINC000000634112 206290389 /nfs/dbraw/zinc/29/03/89/206290389.db2.gz PEENJXFCZVHDDY-MRXNPFEDSA-N 0 1 393.483 5.357 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019789594 206297247 /nfs/dbraw/zinc/29/72/47/206297247.db2.gz LBDVSYMOKHTHGD-QGZVFWFLSA-N 0 1 397.902 5.584 50 10 biogenic GKCAMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000100041082 208372782 /nfs/dbraw/zinc/37/27/82/208372782.db2.gz VHLYHQVVLYVGPL-ZROIWOOFSA-N 0 1 380.662 5.365 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000019789566 570219129 /nfs/dbraw/zinc/21/91/29/570219129.db2.gz DRWYHIUILSIYHE-GOSISDBHSA-N 0 1 377.484 5.239 50 10 GKCAMN Oc1c(Cl)cc(Cl)cc1[C@@H]1Nc2cc(C(F)(F)F)ccc2-n2cccc21 ZINC000004306101 570366755 /nfs/dbraw/zinc/36/67/55/570366755.db2.gz NLOWHEFAPXGHPF-INIZCTEOSA-N 0 1 399.199 6.023 50 10 GKCAMN Oc1c(Cl)cc(Cl)cc1[C@H]1Nc2cc(Cl)c(C(F)(F)F)cc2N1 ZINC000004322682 570367781 /nfs/dbraw/zinc/36/77/81/570367781.db2.gz PZONAVSIDPYBQC-CYBMUJFWSA-N 0 1 383.584 5.907 50 10 GKCAMN Cc1ccsc1[C@H]1CCCCC[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000033087163 570519946 /nfs/dbraw/zinc/51/99/46/570519946.db2.gz AMIIPLSKVZSRLT-MRXNPFEDSA-N 0 1 380.351 5.642 50 10 GKCAMN Cc1ccsc1[C@H]1CCCCC[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000033087163 570519948 /nfs/dbraw/zinc/51/99/48/570519948.db2.gz AMIIPLSKVZSRLT-MRXNPFEDSA-N 0 1 380.351 5.642 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C)oc21 ZINC000012599677 570886249 /nfs/dbraw/zinc/88/62/49/570886249.db2.gz MFGLRGZFHYYCAC-SFHVURJKSA-N 0 1 377.484 5.239 50 10 GKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004571667 570899246 /nfs/dbraw/zinc/89/92/46/570899246.db2.gz UXXIQQAUVNZUKS-KWKYVRJSSA-N 0 1 383.300 5.314 50 10 GKCAMN [O-]c1cc2c(cc1C[NH+](Cc1ccccc1)Cc1ccccc1)oc1ccccc12 ZINC000089832629 570916716 /nfs/dbraw/zinc/91/67/16/570916716.db2.gz JJSUEGMTQKTYJV-UHFFFAOYSA-N 0 1 393.486 6.494 50 10 GKCAMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000015134094 210153818 /nfs/dbraw/zinc/15/38/18/210153818.db2.gz VHLYHQVVLYVGPL-NTEUORMPSA-N 0 1 380.662 5.365 50 10 GKCAMN C[N@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc2c(cc1[O-])[nH]c1ccccc12 ZINC000012844761 210017550 /nfs/dbraw/zinc/01/75/50/210017550.db2.gz VBQJLAGDGBQYIH-UHFFFAOYSA-N 0 1 385.294 5.966 50 10 GKCAMN C[N@@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc2c(cc1[O-])[nH]c1ccccc12 ZINC000012844761 210017552 /nfs/dbraw/zinc/01/75/52/210017552.db2.gz VBQJLAGDGBQYIH-UHFFFAOYSA-N 0 1 385.294 5.966 50 10 GKCAMN Oc1c(Cl)cc(Cl)cc1C1N(c2ccccc2)CCN1c1ccccc1 ZINC000002074706 209345302 /nfs/dbraw/zinc/34/53/02/209345302.db2.gz WACDHQSKSNRWSP-UHFFFAOYSA-N 0 1 385.294 5.724 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@@H+]3CCCC[C@@H]3C)c21 ZINC000000634116 212142911 /nfs/dbraw/zinc/14/29/11/212142911.db2.gz PEENJXFCZVHDDY-INIZCTEOSA-N 0 1 393.483 5.357 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@H+]3CCCC[C@@H]3C)c21 ZINC000000634116 212142915 /nfs/dbraw/zinc/14/29/15/212142915.db2.gz PEENJXFCZVHDDY-INIZCTEOSA-N 0 1 393.483 5.357 50 10 GKCAMN O=C1C=CC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc21 ZINC000003876530 204021681 /nfs/dbraw/zinc/02/16/81/204021681.db2.gz YPDDNPSIKIMFMO-CYYJNZCTSA-N 0 1 378.435 6.359 50 10 GKCAMN Cc1sc(NS(=O)(=O)c2ccc(C)cc2)nc1-c1ccc(C)c(Cl)c1 ZINC000001038941 206343993 /nfs/dbraw/zinc/34/39/93/206343993.db2.gz YBPGQJLQWXTWBV-UHFFFAOYSA-N 0 1 392.933 5.190 50 10 GKCAMN Cc1cccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1O ZINC000067919632 211028268 /nfs/dbraw/zinc/02/82/68/211028268.db2.gz OLTXQZYHAUIROI-UHFFFAOYSA-N 0 1 395.886 5.121 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])c(Cl)cc2c(-c3ccccc3)cc(=O)oc21 ZINC000019789553 210296644 /nfs/dbraw/zinc/29/66/44/210296644.db2.gz DOFZUJJFKJSWGS-MRXNPFEDSA-N 0 1 397.902 5.584 50 10 GKCAMN CC(C)c1c2oc3c(ccc(O)c3O)c2nc2c1c(=O)[nH]n2C1CCCCCC1 ZINC000085876024 222324823 /nfs/dbraw/zinc/32/48/23/222324823.db2.gz MCWKEAMRAOUMTO-UHFFFAOYSA-N 0 1 395.459 5.054 50 10 biogenic GKCAMN CC(C)c1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801750 570220749 /nfs/dbraw/zinc/22/07/49/570220749.db2.gz RSDRRIUOEDMMLC-HXUWFJFHSA-N 0 1 386.992 5.459 50 10 GKCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100148597 570267634 /nfs/dbraw/zinc/26/76/34/570267634.db2.gz QNPZMTWGWYEHNG-LCYFTJDESA-N 0 1 380.662 5.365 50 10 GKCAMN CN(C)c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)[nH]2)cc1 ZINC000002998787 570325220 /nfs/dbraw/zinc/32/52/20/570325220.db2.gz UCSZLJSTOUMSKG-UHFFFAOYSA-N 0 1 384.439 5.385 50 10 GKCAMN Cc1ccc(C2=Nc3ccccc3N=C(c3ccc4ccccc4c3O)C2)cc1 ZINC000006727920 570554581 /nfs/dbraw/zinc/55/45/81/570554581.db2.gz ZMXYQWJBFGIOFW-UHFFFAOYSA-N 0 1 376.459 6.499 50 10 GKCAMN CCc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036348098 570630783 /nfs/dbraw/zinc/63/07/83/570630783.db2.gz MKYONUCYGXKGDV-QHCPKHFHSA-N 0 1 380.919 5.405 50 10 GKCAMN CCc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036348098 570630785 /nfs/dbraw/zinc/63/07/85/570630785.db2.gz MKYONUCYGXKGDV-QHCPKHFHSA-N 0 1 380.919 5.405 50 10 GKCAMN Cc1ccc([N+](=O)[O-])cc1-c1nc(-c2ccc(O)c(O)c2)[nH]c1-c1ccccc1 ZINC000013121796 570747491 /nfs/dbraw/zinc/74/74/91/570747491.db2.gz XVQQUFMIWRVXHL-UHFFFAOYSA-N 0 1 387.395 5.039 50 10 GKCAMN Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1ccc(Cl)c2cccnc12 ZINC000211078245 570759050 /nfs/dbraw/zinc/75/90/50/570759050.db2.gz BDCOHPOIRBHUCP-FOWTUZBSSA-N 0 1 378.888 5.408 50 10 GKCAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1c(Cl)cc(Cl)cc1Cl ZINC000101148656 570816198 /nfs/dbraw/zinc/81/61/98/570816198.db2.gz SRVXLOXLPYKSEU-NTEUORMPSA-N 0 1 394.689 5.674 50 10 GKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004571670 570899240 /nfs/dbraw/zinc/89/92/40/570899240.db2.gz UXXIQQAUVNZUKS-NZFNHWASSA-N 0 1 383.300 5.314 50 10 GKCAMN C[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)coc32)C1 ZINC000019793079 209234191 /nfs/dbraw/zinc/23/41/91/209234191.db2.gz CTFKKFIZHGGSNR-CQSZACIVSA-N 0 1 383.875 5.051 50 10 biogenic GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[NH+]3CCCCCC3)c21 ZINC000000634131 209227492 /nfs/dbraw/zinc/22/74/92/209227492.db2.gz WCGCXQQWRRQKEG-UHFFFAOYSA-N 0 1 393.483 5.358 50 10 GKCAMN O=c1cc(-c2ccccc2)c2ccc3c([O-])c(C[NH+]4CCCCC4)ccc3c2o1 ZINC000000634086 212166568 /nfs/dbraw/zinc/16/65/68/212166568.db2.gz JUOJDKUPDWVTTD-UHFFFAOYSA-N 0 1 385.463 5.305 50 10 GKCAMN CCOC(=O)c1c(C)oc2ccc([O-])c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c21 ZINC000005182757 204117712 /nfs/dbraw/zinc/11/77/12/204117712.db2.gz IHEALTAVBHOTTP-WNSKOXEYSA-N 0 1 385.504 5.024 50 10 GKCAMN CCOC(=O)c1c(C)oc2ccc([O-])c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c21 ZINC000005182757 204117716 /nfs/dbraw/zinc/11/77/16/204117716.db2.gz IHEALTAVBHOTTP-WNSKOXEYSA-N 0 1 385.504 5.024 50 10 GKCAMN O=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000015722398 221341670 /nfs/dbraw/zinc/34/16/70/221341670.db2.gz LIGHTOPFGVEIEO-XHBSWPGZSA-N 0 1 377.227 5.434 50 10 GKCAMN Oc1c(Cl)cc(Cl)cc1[C@@H]1Nc2cc(Cl)c(C(F)(F)F)cc2N1 ZINC000003162356 570331245 /nfs/dbraw/zinc/33/12/45/570331245.db2.gz PZONAVSIDPYBQC-ZDUSSCGKSA-N 0 1 383.584 5.907 50 10 GKCAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3)coc21 ZINC000019791530 570468871 /nfs/dbraw/zinc/46/88/71/570468871.db2.gz NCXXDDQPOLAHET-AWEZNQCLSA-N 0 1 383.875 5.193 50 10 biogenic GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000005182478 570496327 /nfs/dbraw/zinc/49/63/27/570496327.db2.gz DRDMKYMSTDVHJF-UHFFFAOYSA-N 0 1 392.499 5.418 50 10 GKCAMN Cc1ccsc1[C@@H]1CCCCC[N@@H+]1Cc1cc(Br)ccc1[O-] ZINC000033087162 570519768 /nfs/dbraw/zinc/51/97/68/570519768.db2.gz AMIIPLSKVZSRLT-INIZCTEOSA-N 0 1 380.351 5.642 50 10 GKCAMN Cc1ccsc1[C@@H]1CCCCC[N@H+]1Cc1cc(Br)ccc1[O-] ZINC000033087162 570519771 /nfs/dbraw/zinc/51/97/71/570519771.db2.gz AMIIPLSKVZSRLT-INIZCTEOSA-N 0 1 380.351 5.642 50 10 GKCAMN Oc1ccc(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc1O ZINC000013284584 570752619 /nfs/dbraw/zinc/75/26/19/570752619.db2.gz WWQCUWWSYUODSN-UHFFFAOYSA-N 0 1 397.261 6.129 50 10 GKCAMN Cn1c(-c2ccc(Cl)c(Cl)c2)cnc1NCc1cc(Cl)ccc1O ZINC000004678266 570824252 /nfs/dbraw/zinc/82/42/52/570824252.db2.gz ZSOREVHEXNSYIU-UHFFFAOYSA-N 0 1 382.678 5.365 50 10 GKCAMN O=C1/C(=C/c2cc(Cl)cc(Cl)c2O)SC(=S)N1C1CCCCC1 ZINC000004524150 570841840 /nfs/dbraw/zinc/84/18/40/570841840.db2.gz GSMBYKVVMHLBMJ-QPEQYQDCSA-N 0 1 388.341 5.233 50 10 GKCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc(C(F)(F)F)ccc1Cl ZINC000102570099 570852324 /nfs/dbraw/zinc/85/23/24/570852324.db2.gz WQOGMPJGXSHBHH-GXDHUFHOSA-N 0 1 379.769 5.077 50 10 GKCAMN C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004571665 570899217 /nfs/dbraw/zinc/89/92/17/570899217.db2.gz UXXIQQAUVNZUKS-ZIDLFYJRSA-N 0 1 383.300 5.314 50 10 GKCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cc1Cl ZINC000016160783 570915909 /nfs/dbraw/zinc/91/59/09/570915909.db2.gz KHMODSXLXDJCEX-ZROIWOOFSA-N 0 1 380.662 5.365 50 10 GKCAMN [O-]c1c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000001463150 212245498 /nfs/dbraw/zinc/24/54/98/212245498.db2.gz LQWNWLCRLWPUPR-FQEVSTJZSA-N 0 1 386.417 5.535 50 10 GKCAMN Oc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037523141 205027340 /nfs/dbraw/zinc/02/73/40/205027340.db2.gz KEFOMMJEVYBVDI-NRFANRHFSA-N 0 1 386.417 5.208 50 10 GKCAMN O=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000019787335 207161127 /nfs/dbraw/zinc/16/11/27/207161127.db2.gz LIGHTOPFGVEIEO-BFQNTYOBSA-N 0 1 377.227 5.434 50 10 GKCAMN C[C@H]1CCC[N@@H+](Cc2c([O-])c(Cl)cc3c(-c4ccccc4)cc(=O)oc32)C1 ZINC000020411949 207190992 /nfs/dbraw/zinc/19/09/92/207190992.db2.gz PQSVFDYNLVQGFA-AWEZNQCLSA-N 0 1 383.875 5.051 50 10 GKCAMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1nc(-c2ccccc2)cs1 ZINC000008656762 221049000 /nfs/dbraw/zinc/04/90/00/221049000.db2.gz BOCKEJVJYRPQSN-ATVHPVEESA-N 0 1 376.510 5.329 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046801 570405777 /nfs/dbraw/zinc/40/57/77/570405777.db2.gz UFUQPSHAQYBXMR-IBGZPJMESA-N 0 1 391.511 5.162 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182557 570495955 /nfs/dbraw/zinc/49/59/55/570495955.db2.gz IXPXHTIFIUQBBL-MRXNPFEDSA-N 0 1 392.499 5.382 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182557 570495958 /nfs/dbraw/zinc/49/59/58/570495958.db2.gz IXPXHTIFIUQBBL-MRXNPFEDSA-N 0 1 392.499 5.382 50 10 GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182729 570496429 /nfs/dbraw/zinc/49/64/29/570496429.db2.gz WHZKKSJWHVBOII-UHFFFAOYSA-N 0 1 392.499 5.384 50 10 aggregator GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1ccccc1C ZINC000005182716 570496511 /nfs/dbraw/zinc/49/65/11/570496511.db2.gz MBSYHCUMNRMHPB-UHFFFAOYSA-N 0 1 392.499 5.384 50 10 GKCAMN CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc([O-])c(C[NH+]3CCCCC3)c21 ZINC000034066272 570530949 /nfs/dbraw/zinc/53/09/49/570530949.db2.gz JSSAGTXBVWXBGA-UHFFFAOYSA-N 0 1 376.500 5.141 50 10 GKCAMN O=[N+]([O-])c1c(Cl)cc(O)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000101651451 570537950 /nfs/dbraw/zinc/53/79/50/570537950.db2.gz LIGHTOPFGVEIEO-WQGACYEGSA-N 0 1 377.227 5.434 50 10 GKCAMN Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1ccc(Cl)c2cccnc12 ZINC000096602213 570774825 /nfs/dbraw/zinc/77/48/25/570774825.db2.gz BDCOHPOIRBHUCP-VBKFSLOCSA-N 0 1 378.888 5.408 50 10 GKCAMN COc1cccc([C@H](c2ccc3c(OC)cccc3c2[O-])[NH+]2CCCCC2)c1 ZINC000013732512 210086004 /nfs/dbraw/zinc/08/60/04/210086004.db2.gz ZYACLUDBACJWRH-HSZRJFAPSA-N 0 1 377.484 5.138 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[NH+]3CCC(C)CC3)c21 ZINC000002667117 212146746 /nfs/dbraw/zinc/14/67/46/212146746.db2.gz YDARBKORYFGQMH-UHFFFAOYSA-N 0 1 393.483 5.214 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182536 204118122 /nfs/dbraw/zinc/11/81/22/204118122.db2.gz NTLNEQWBZYKIFO-OAHLLOKOSA-N 0 1 378.472 5.074 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182536 204118127 /nfs/dbraw/zinc/11/81/27/204118127.db2.gz NTLNEQWBZYKIFO-OAHLLOKOSA-N 0 1 378.472 5.074 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046800 204107759 /nfs/dbraw/zinc/10/77/59/204107759.db2.gz UFUQPSHAQYBXMR-LJQANCHMSA-N 0 1 391.511 5.162 50 10 GKCAMN Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000019739544 207157416 /nfs/dbraw/zinc/15/74/16/207157416.db2.gz UYJKVJJUUZXJNX-QGZVFWFLSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000019739544 207157420 /nfs/dbraw/zinc/15/74/20/207157420.db2.gz UYJKVJJUUZXJNX-QGZVFWFLSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1c(Cl)cc(Cl)cc1Cl ZINC000100148628 208372296 /nfs/dbraw/zinc/37/22/96/208372296.db2.gz QAJSYWOMZATKIP-UKTHLTGXSA-N 0 1 380.662 5.365 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)c(C)oc21 ZINC000012599675 221213244 /nfs/dbraw/zinc/21/32/44/221213244.db2.gz MFGLRGZFHYYCAC-GOSISDBHSA-N 0 1 377.484 5.239 50 10 GKCAMN CC[N@@H+](Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000001782051 570268406 /nfs/dbraw/zinc/26/84/06/570268406.db2.gz QKFSABWPXDOIEX-UHFFFAOYSA-N 0 1 377.484 5.320 50 10 biogenic GKCAMN Cc1oc2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182594 570495985 /nfs/dbraw/zinc/49/59/85/570495985.db2.gz AYMYIKSUYDGIEW-OAHLLOKOSA-N 0 1 392.499 5.239 50 10 GKCAMN Cc1oc2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182594 570495987 /nfs/dbraw/zinc/49/59/87/570495987.db2.gz AYMYIKSUYDGIEW-OAHLLOKOSA-N 0 1 392.499 5.239 50 10 GKCAMN CC[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])oc(C)c2C(=O)NC1CCCCC1 ZINC000005182644 570496566 /nfs/dbraw/zinc/49/65/66/570496566.db2.gz FADPSCDBRRILSK-GOSISDBHSA-N 0 1 398.547 5.274 50 10 GKCAMN CC[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])oc(C)c2C(=O)NC1CCCCC1 ZINC000005182644 570496571 /nfs/dbraw/zinc/49/65/71/570496571.db2.gz FADPSCDBRRILSK-GOSISDBHSA-N 0 1 398.547 5.274 50 10 GKCAMN CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc([O-])c(C[NH+]3CCCCC3)c21 ZINC000038897117 570589106 /nfs/dbraw/zinc/58/91/06/570589106.db2.gz UZQMEVWIGCNNSW-UHFFFAOYSA-N 0 1 396.918 5.486 50 10 GKCAMN CCc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036348097 570630882 /nfs/dbraw/zinc/63/08/82/570630882.db2.gz MKYONUCYGXKGDV-HSZRJFAPSA-N 0 1 380.919 5.405 50 10 GKCAMN CCc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cc1 ZINC000036348097 570630883 /nfs/dbraw/zinc/63/08/83/570630883.db2.gz MKYONUCYGXKGDV-HSZRJFAPSA-N 0 1 380.919 5.405 50 10 GKCAMN Oc1ccc(-c2ccccc2)cc1CN1CCN(c2ccccc2Cl)CC1 ZINC000055183237 570686225 /nfs/dbraw/zinc/68/62/25/570686225.db2.gz OFCRPRPBKOVUON-UHFFFAOYSA-N 0 1 378.903 5.035 50 10 GKCAMN Cc1cccc(N2CC[NH+](Cc3cc4oc5ccccc5c4cc3[O-])CC2)c1C ZINC000058444968 136155500 /nfs/dbraw/zinc/15/55/00/136155500.db2.gz YTSORUKRFIBUDX-UHFFFAOYSA-N 0 1 386.495 5.231 50 10 GKCAMN Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000019739546 570212360 /nfs/dbraw/zinc/21/23/60/570212360.db2.gz UYJKVJJUUZXJNX-KRWDZBQOSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000019739546 570212362 /nfs/dbraw/zinc/21/23/62/570212362.db2.gz UYJKVJJUUZXJNX-KRWDZBQOSA-N 0 1 381.907 5.124 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1[O-] ZINC000019789568 570218871 /nfs/dbraw/zinc/21/88/71/570218871.db2.gz DRWYHIUILSIYHE-SFHVURJKSA-N 0 1 377.484 5.239 50 10 GKCAMN CC(C)c1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801752 570220764 /nfs/dbraw/zinc/22/07/64/570220764.db2.gz RSDRRIUOEDMMLC-FQEVSTJZSA-N 0 1 386.992 5.459 50 10 GKCAMN Cc1ccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000020598815 570269543 /nfs/dbraw/zinc/26/95/43/570269543.db2.gz CBRMZNJPKRDNDB-QGZVFWFLSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1ccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000020598815 570269544 /nfs/dbraw/zinc/26/95/44/570269544.db2.gz CBRMZNJPKRDNDB-QGZVFWFLSA-N 0 1 381.907 5.124 50 10 GKCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1c(Cl)cc(Cl)cc1Cl ZINC000100148625 570308202 /nfs/dbraw/zinc/30/82/02/570308202.db2.gz QAJSYWOMZATKIP-LCYFTJDESA-N 0 1 380.662 5.365 50 10 GKCAMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100148601 570308310 /nfs/dbraw/zinc/30/83/10/570308310.db2.gz QNPZMTWGWYEHNG-UKTHLTGXSA-N 0 1 380.662 5.365 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1[O-] ZINC000001107986 570753322 /nfs/dbraw/zinc/75/33/22/570753322.db2.gz DHLUXVBUPADWQA-IBGZPJMESA-N 0 1 377.484 5.239 50 10 GKCAMN O=C1c2ccccc2N[C@@H](c2cc(Cl)cc(Cl)c2O)N1Cc1ccco1 ZINC000007112919 570792194 /nfs/dbraw/zinc/79/21/94/570792194.db2.gz JXGKRQMCAKLNQR-GOSISDBHSA-N 0 1 389.238 5.059 50 10 GKCAMN COc1ccc(C2=Nc3ccccc3N=C(c3ccc4ccccc4c3O)C2)cc1 ZINC000004550853 570896757 /nfs/dbraw/zinc/89/67/57/570896757.db2.gz YCBFNTKMNVLGDG-UHFFFAOYSA-N 0 1 392.458 6.199 50 10 GKCAMN CCCCn1c(-c2ccc(OCC)cc2)cnc1NCc1cccc(OC)c1O ZINC000004679424 570993793 /nfs/dbraw/zinc/99/37/93/570993793.db2.gz LJOUWCJZBOWVNR-UHFFFAOYSA-N 0 1 395.503 5.075 50 10 GKCAMN Oc1ccc2ccccc2c1N=Nc1c(Oc2ccccc2)ccc2ccccc21 ZINC000252593504 571002891 /nfs/dbraw/zinc/00/28/91/571002891.db2.gz BKLOIASTYGUTRB-UHFFFAOYSA-N 0 1 390.442 7.906 50 10 GKCAMN CCc1c(C)c2ccc([O-])c(C[N@@H+](Cc3cccs3)C3CCCC3)c2oc1=O ZINC000015834016 210172943 /nfs/dbraw/zinc/17/29/43/210172943.db2.gz OHCLGLVHJRQHLF-UHFFFAOYSA-N 0 1 397.540 5.376 50 10 GKCAMN CCCCCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000001757701 209338820 /nfs/dbraw/zinc/33/88/20/209338820.db2.gz GYWRQLJSOGRDGJ-UHFFFAOYSA-N 0 1 378.303 5.851 50 10 GKCAMN CCOC(=O)c1c(NCc2cc(Cl)cc(Cl)c2O)sc2c1CCC2 ZINC000000975729 209285449 /nfs/dbraw/zinc/28/54/49/209285449.db2.gz TVTTYHSQHJBWBB-UHFFFAOYSA-N 0 1 386.300 5.038 50 10 GKCAMN Cc1c2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340375 209231862 /nfs/dbraw/zinc/23/18/62/209231862.db2.gz UDHQUGUVSWOGGT-CQSZACIVSA-N 0 1 397.902 5.359 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c21 ZINC000000634121 212142258 /nfs/dbraw/zinc/14/22/58/212142258.db2.gz PITXMSAZLCZDMS-MRXNPFEDSA-N 0 1 393.483 5.214 50 10 GKCAMN CCOC(=O)c1c(-c2ccccc2)oc2ccc([O-])c(C[N@H+]3CCC[C@@H](C)C3)c21 ZINC000000634121 212142261 /nfs/dbraw/zinc/14/22/61/212142261.db2.gz PITXMSAZLCZDMS-MRXNPFEDSA-N 0 1 393.483 5.214 50 10 GKCAMN C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Cl)c2O)N3)C1 ZINC000004571662 204054739 /nfs/dbraw/zinc/05/47/39/204054739.db2.gz UXXIQQAUVNZUKS-MLXNANBUSA-N 0 1 383.300 5.314 50 10 GKCAMN Cc1oc2ccc([O-])c(C[NH+]3CCC(C)CC3)c2c1C(=O)Nc1ccccc1C ZINC000005182630 204117685 /nfs/dbraw/zinc/11/76/85/204117685.db2.gz OXSCQGNDXOINPB-UHFFFAOYSA-N 0 1 392.499 5.239 50 10 GKCAMN O=C1c2ccccc2N[C@H](c2cc(Cl)cc(Cl)c2O)N1Cc1ccco1 ZINC000007112920 204233420 /nfs/dbraw/zinc/23/34/20/204233420.db2.gz JXGKRQMCAKLNQR-SFHVURJKSA-N 0 1 389.238 5.059 50 10 GKCAMN CCCC[N@@H+](C)Cc1c([O-])ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc21 ZINC000019791711 207160308 /nfs/dbraw/zinc/16/03/08/207160308.db2.gz HQNVHYZMZAWPNS-UHFFFAOYSA-N 0 1 381.472 5.140 50 10 biogenic GKCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2C1CCCCC1 ZINC000095480468 208195528 /nfs/dbraw/zinc/19/55/28/208195528.db2.gz XVHABHGTUAKBBQ-UHFFFAOYSA-N 0 1 381.432 5.076 50 10 GKCAMN CN1CCN(C2=Cc3ccccc3Sc3c(Cl)c(Cl)ccc32)CC1 ZINC000019802402 570220895 /nfs/dbraw/zinc/22/08/95/570220895.db2.gz QFOUIMGDLRVQOS-UHFFFAOYSA-N 0 1 377.340 5.204 50 10 GKCAMN CCCCN(CCCC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000019938692 570232447 /nfs/dbraw/zinc/23/24/47/570232447.db2.gz CRPAZNJCPWTSSK-LGMDPLHJSA-N 0 1 397.009 5.401 50 10 GKCAMN O=C1/C(=C/c2cc(Cl)cc(Cl)c2O)SC(=S)N1Cc1ccccc1 ZINC000001212343 570258481 /nfs/dbraw/zinc/25/84/81/570258481.db2.gz IGMWXGYJQPCRBI-AUWJEWJLSA-N 0 1 396.320 5.100 50 10 GKCAMN Cc1oc2c(ccc([O-])c2C[N@H+]2CCc3ccccc3C2)c(=O)c1-c1ccccc1 ZINC000028890680 570465819 /nfs/dbraw/zinc/46/58/19/570465819.db2.gz AVPBEUBDRSLKMF-UHFFFAOYSA-N 0 1 397.474 5.032 50 10 GKCAMN CC[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])oc(C)c2C(=O)NC1CCCCC1 ZINC000005182646 570496692 /nfs/dbraw/zinc/49/66/92/570496692.db2.gz FADPSCDBRRILSK-SFHVURJKSA-N 0 1 398.547 5.274 50 10 GKCAMN CC[C@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])oc(C)c2C(=O)NC1CCCCC1 ZINC000005182646 570496695 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