smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[N@H+](Cc2c([O-])ccc3ccccc32)[C@H](c2ccccc2)C1 ZINC000058403858 564050382 /nfs/dbraw/zinc/05/03/82/564050382.db2.gz FXJFPYHJNQLXRH-NRFANRHFSA-N 0 3 332.447 4.034 50 10 EICAHN CN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)[C@H](c2ccccc2)C1 ZINC000058403858 564050383 /nfs/dbraw/zinc/05/03/83/564050383.db2.gz FXJFPYHJNQLXRH-NRFANRHFSA-N 0 3 332.447 4.034 50 10 EICAHN C[C@@H](CCCC(C)(C)O)[NH2+]Cc1cc(-c2ccccc2)ccc1[O-] ZINC000011787194 1043227497 /nfs/dbraw/zinc/22/74/97/1043227497.db2.gz NDTLDFGRZTYBTB-INIZCTEOSA-N 0 3 327.468 4.479 50 10 EICAHN c1sc2ccccc2c1CNCc1ccc(N2CCOCC2)cc1 ZINC000069708356 203040441 /nfs/dbraw/zinc/04/04/41/203040441.db2.gz HCNXVRXPLMXCBN-UHFFFAOYSA-N 0 3 338.476 4.028 50 10 EICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1 ZINC000012308167 563657556 /nfs/dbraw/zinc/65/75/56/563657556.db2.gz CXRIZTACARDEEP-IBGZPJMESA-N 0 3 340.467 4.094 50 10 EICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](Nc3ccc(C)c(C)c3)C2)c1 ZINC000012308167 563657563 /nfs/dbraw/zinc/65/75/63/563657563.db2.gz CXRIZTACARDEEP-IBGZPJMESA-N 0 3 340.467 4.094 50 10 EICAHN Cc1cc(CN2CCN(c3ccccc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000000333394 563991313 /nfs/dbraw/zinc/99/13/13/563991313.db2.gz BZOKZQBGDCAPLL-UHFFFAOYSA-N 0 3 338.495 4.320 50 10 EICAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2cccc(O)c2)c1 ZINC000036348726 202322410 /nfs/dbraw/zinc/32/24/10/202322410.db2.gz RQQAADUBJADPIC-JOCHJYFZSA-N 0 3 348.446 4.203 50 10 EICAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1cccc(OCc2ccccn2)c1 ZINC000078394123 202390817 /nfs/dbraw/zinc/39/08/17/202390817.db2.gz RJHOWGLEROBMJM-MRXNPFEDSA-N 0 3 334.419 4.217 50 10 EICAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000019632625 212051974 /nfs/dbraw/zinc/05/19/74/212051974.db2.gz SUBJJUHZHYYTTB-UHFFFAOYSA-N 0 3 336.410 4.007 50 10 EICAHN Oc1ccccc1CN(Cc1ccc(Cl)s1)C[C@@H]1CCCO1 ZINC000096971047 563970934 /nfs/dbraw/zinc/97/09/34/563970934.db2.gz MFOBQNTXNXPVCT-AWEZNQCLSA-N 0 3 337.872 4.288 50 10 EICAHN CN1CC[N@H+](Cc2c([O-])ccc3ccccc32)[C@@H](c2ccccc2)C1 ZINC000060842006 563981646 /nfs/dbraw/zinc/98/16/46/563981646.db2.gz FXJFPYHJNQLXRH-OAQYLSRUSA-N 0 3 332.447 4.034 50 10 EICAHN CN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)[C@@H](c2ccccc2)C1 ZINC000060842006 563981647 /nfs/dbraw/zinc/98/16/47/563981647.db2.gz FXJFPYHJNQLXRH-OAQYLSRUSA-N 0 3 332.447 4.034 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@H]1c1cccc(F)c1 ZINC000036348266 202321457 /nfs/dbraw/zinc/32/14/57/202321457.db2.gz MKHYGLPBYRDRJG-OAQYLSRUSA-N 0 3 336.410 4.328 50 10 EICAHN O=C(C[C@H]([NH2+]C1CCCCC1)c1ccccc1[O-])NC1CCCCC1 ZINC000000191007 563256588 /nfs/dbraw/zinc/25/65/88/563256588.db2.gz ZVJSLSDHGOHMLR-IBGZPJMESA-N 0 3 344.499 4.195 50 10 EICAHN O=C(c1cccc(Cl)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012386193 563659752 /nfs/dbraw/zinc/65/97/52/563659752.db2.gz XMEFQHNAHHMCFZ-MRXNPFEDSA-N 0 3 329.827 4.141 50 10 EICAHN O=C(c1cccc(Cl)c1)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012386193 563659756 /nfs/dbraw/zinc/65/97/56/563659756.db2.gz XMEFQHNAHHMCFZ-MRXNPFEDSA-N 0 3 329.827 4.141 50 10 EICAHN CCOc1cccc(CN2CCC[C@H]2c2cc(C(C)C)no2)c1O ZINC000064984494 563957516 /nfs/dbraw/zinc/95/75/16/563957516.db2.gz GSUKGWYJRXPXAV-INIZCTEOSA-N 0 3 330.428 4.239 50 10 EICAHN Cc1nn(-c2ccccc2C)c(C)c1CN(C)Cc1ccccc1O ZINC000095457064 564140639 /nfs/dbraw/zinc/14/06/39/564140639.db2.gz FDWYSGORFKAYGB-UHFFFAOYSA-N 0 3 335.451 4.135 50 10 EICAHN Cc1cc([O-])c(C[N@H+](C)Cc2ccc(Br)cc2)cc1C ZINC000022310970 202083643 /nfs/dbraw/zinc/08/36/43/202083643.db2.gz TZYAAFDYVROSHE-UHFFFAOYSA-N 0 3 334.257 4.404 50 10 EICAHN Cc1cc([O-])c(C[N@@H+](C)Cc2ccc(Br)cc2)cc1C ZINC000022310970 202083645 /nfs/dbraw/zinc/08/36/45/202083645.db2.gz TZYAAFDYVROSHE-UHFFFAOYSA-N 0 3 334.257 4.404 50 10 EICAHN Cc1cc(O)c(CN(C)Cc2ccc(Br)cc2)cc1C ZINC000022310970 202083646 /nfs/dbraw/zinc/08/36/46/202083646.db2.gz TZYAAFDYVROSHE-UHFFFAOYSA-N 0 3 334.257 4.404 50 10 EICAHN Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2CN(C)C)cc1 ZINC000031231922 202203178 /nfs/dbraw/zinc/20/31/78/202203178.db2.gz QWRKVJVADLELML-UHFFFAOYSA-N 0 3 347.462 4.408 50 10 EICAHN CC[C@H]([NH2+]C1CCN([C@H](C)c2ccncc2)CC1)c1ccccc1[O-] ZINC000156846799 564148882 /nfs/dbraw/zinc/14/88/82/564148882.db2.gz NYWVMZISQIREEO-UZLBHIALSA-N 0 3 339.483 4.054 50 10 EICAHN Cc1cccc(N2CCN(Cc3cc(C(C)C)c(C)cc3O)CC2)c1 ZINC000012610410 564060632 /nfs/dbraw/zinc/06/06/32/564060632.db2.gz CHCPUMMAWXSYBU-UHFFFAOYSA-N 0 3 338.495 4.455 50 10 EICAHN COc1ccc(OCC[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000008036427 564162309 /nfs/dbraw/zinc/16/23/09/564162309.db2.gz HXXFCMMQHBYOJN-UHFFFAOYSA-N 0 3 337.419 4.065 50 10 EICAHN COc1ccc(OCC[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000008036427 564162310 /nfs/dbraw/zinc/16/23/10/564162310.db2.gz HXXFCMMQHBYOJN-UHFFFAOYSA-N 0 3 337.419 4.065 50 10 EICAHN C[C@@H](NCc1ccc(N(C)CCO)cc1)c1cccc2ccccc21 ZINC000032735876 202230862 /nfs/dbraw/zinc/23/08/62/202230862.db2.gz PSFNXJBBNPZJJY-QGZVFWFLSA-N 0 3 334.463 4.119 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@@H]1c1ccccc1F ZINC000036347859 202321864 /nfs/dbraw/zinc/32/18/64/202321864.db2.gz YAXXALJCHPUBDN-NRFANRHFSA-N 0 3 336.410 4.328 50 10 EICAHN CCOc1cccc(CNCc2cccc(C(F)(F)F)c2)c1O ZINC000040477133 563923092 /nfs/dbraw/zinc/92/30/92/563923092.db2.gz MYNZNYYVBLUGNO-UHFFFAOYSA-N 0 3 325.330 4.100 50 10 EICAHN [O-]c1ccc(-c2ccccc2)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000058173933 564157975 /nfs/dbraw/zinc/15/79/75/564157975.db2.gz NXCMKOISQIPTSM-UHFFFAOYSA-N 0 3 344.458 4.381 50 10 EICAHN Cc1cccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)c1 ZINC000012610409 207179502 /nfs/dbraw/zinc/17/95/02/207179502.db2.gz HYRXFGWTVFVMKM-UHFFFAOYSA-N 0 3 332.447 4.176 50 10 EICAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000006209152 564082955 /nfs/dbraw/zinc/08/29/55/564082955.db2.gz IJHFMPSYAFWFNE-UHFFFAOYSA-N 0 3 337.419 4.195 50 10 EICAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000006209152 564082956 /nfs/dbraw/zinc/08/29/56/564082956.db2.gz IJHFMPSYAFWFNE-UHFFFAOYSA-N 0 3 337.419 4.195 50 10 EICAHN Cc1cc(C(C)(C)C)cc(CN2CCN(c3ccccc3)CC2)c1O ZINC000089587293 564093015 /nfs/dbraw/zinc/09/30/15/564093015.db2.gz KNWDMOPWZROVBA-UHFFFAOYSA-N 0 3 338.495 4.320 50 10 EICAHN Cc1cc(C)c([C@H](C)[NH2+]C2CCC(O)(c3ccccc3)CC2)c([O-])c1 ZINC000252488665 564119411 /nfs/dbraw/zinc/11/94/11/564119411.db2.gz IWLVGIUFTUNZNN-QXAHSBQVSA-N 0 3 339.479 4.490 50 10 EICAHN Cc1cc(Cl)ccc1C(=O)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012430581 211377168 /nfs/dbraw/zinc/37/71/68/211377168.db2.gz GKJBBNOCBFQAGQ-INIZCTEOSA-N 0 3 343.854 4.449 50 10 EICAHN Cc1cc(Cl)ccc1C(=O)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012430581 211377177 /nfs/dbraw/zinc/37/71/77/211377177.db2.gz GKJBBNOCBFQAGQ-INIZCTEOSA-N 0 3 343.854 4.449 50 10 EICAHN Cc1c([C@H](C)[NH2+]Cc2ccccc2[O-])cnn1-c1ccc(F)cc1F ZINC000012437389 211381632 /nfs/dbraw/zinc/38/16/32/211381632.db2.gz MXRIODPLGKPHTP-LBPRGKRZSA-N 0 3 343.377 4.015 50 10 EICAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](Nc3ccc(F)cc3)C2)c1[O-] ZINC000014978106 563770056 /nfs/dbraw/zinc/77/00/56/563770056.db2.gz QIYHVJLTZJMTPI-GOSISDBHSA-N 0 3 344.430 4.007 50 10 EICAHN CCOc1cccc(C[N@H+]2CCC[C@@H](Nc3ccc(F)cc3)C2)c1[O-] ZINC000014978106 563770059 /nfs/dbraw/zinc/77/00/59/563770059.db2.gz QIYHVJLTZJMTPI-GOSISDBHSA-N 0 3 344.430 4.007 50 10 EICAHN Cc1cc(CNCc2cccnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000017310107 564011621 /nfs/dbraw/zinc/01/16/21/564011621.db2.gz BAIIVOAYIXVHJW-UHFFFAOYSA-N 0 3 325.843 4.432 50 10 EICAHN Cc1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])c1 ZINC000036348415 213086933 /nfs/dbraw/zinc/08/69/33/213086933.db2.gz IOLSCKFDYFQAHD-JOCHJYFZSA-N 0 3 332.447 4.497 50 10 EICAHN Cc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])c1 ZINC000036348415 213086936 /nfs/dbraw/zinc/08/69/36/213086936.db2.gz IOLSCKFDYFQAHD-JOCHJYFZSA-N 0 3 332.447 4.497 50 10 EICAHN Cc1cc(O)c(CN(Cc2cccc(F)c2)C[C@H]2CCCO2)cc1C ZINC000089570305 258066065 /nfs/dbraw/zinc/06/60/65/258066065.db2.gz IBTMTAXWFKNHCE-HXUWFJFHSA-N 0 3 343.442 4.329 50 10 EICAHN CN1CCC[C@H](NC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C1 ZINC000252475370 564118986 /nfs/dbraw/zinc/11/89/86/564118986.db2.gz ZCSYDWLTHVOBJU-SFHVURJKSA-N 0 3 337.427 4.318 50 10 EICAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1ccc(OCc2cccnc2)cc1 ZINC000071792521 564175318 /nfs/dbraw/zinc/17/53/18/564175318.db2.gz UALNEMPDCUDAJB-INIZCTEOSA-N 0 3 334.419 4.217 50 10 EICAHN Cc1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[O-])c1 ZINC000036348416 213087071 /nfs/dbraw/zinc/08/70/71/213087071.db2.gz IOLSCKFDYFQAHD-QFIPXVFZSA-N 0 3 332.447 4.497 50 10 EICAHN Cc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[O-])c1 ZINC000036348416 213087074 /nfs/dbraw/zinc/08/70/74/213087074.db2.gz IOLSCKFDYFQAHD-QFIPXVFZSA-N 0 3 332.447 4.497 50 10 EICAHN CCCC[C@@H]1CN(Cc2cccc(OC)c2O)Cc2ccccc2O1 ZINC000011871546 211261338 /nfs/dbraw/zinc/26/13/38/211261338.db2.gz ZEYGAZCZRLTUGQ-GOSISDBHSA-N 0 3 341.451 4.354 50 10 EICAHN O=C(CCC1CC[NH+](Cc2ccccc2[O-])CC1)Nc1ccccc1 ZINC000011838848 211254481 /nfs/dbraw/zinc/25/44/81/211254481.db2.gz IIUIGOUUIZNPBP-UHFFFAOYSA-N 0 3 338.451 4.023 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCc4sccc4C3)c2c1 ZINC000014309886 563983928 /nfs/dbraw/zinc/98/39/28/563983928.db2.gz HNYCOLWGKCMPFQ-UHFFFAOYSA-N 0 3 325.433 4.174 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@H+]3CCc4sccc4C3)c2c1 ZINC000014309886 563983929 /nfs/dbraw/zinc/98/39/29/563983929.db2.gz HNYCOLWGKCMPFQ-UHFFFAOYSA-N 0 3 325.433 4.174 50 10 EICAHN Cc1ccc(-c2n[nH]cc2CNCc2ccc(N3CC=CC3)cc2)cc1 ZINC000101239519 564019302 /nfs/dbraw/zinc/01/93/02/564019302.db2.gz SBKRTEYOJKRTNK-UHFFFAOYSA-N 0 3 344.462 4.051 50 10 EICAHN Cc1cc(O)c(CN(Cc2cccc(F)c2)C[C@@H]2CCCO2)cc1C ZINC000065188359 564102557 /nfs/dbraw/zinc/10/25/57/564102557.db2.gz IBTMTAXWFKNHCE-FQEVSTJZSA-N 0 3 343.442 4.329 50 10 EICAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1cccc(NC(=O)c2ccccc2)c1 ZINC000071792524 564175346 /nfs/dbraw/zinc/17/53/46/564175346.db2.gz XIJYLZFYLUVLCE-MRXNPFEDSA-N 0 3 346.430 4.495 50 10 EICAHN CC[C@H]([NH2+]C1CCN([C@@H](C)c2ccncc2)CC1)c1ccccc1[O-] ZINC000156846495 563961419 /nfs/dbraw/zinc/96/14/19/563961419.db2.gz NYWVMZISQIREEO-JXFKEZNVSA-N 0 3 339.483 4.054 50 10 EICAHN C[C@H](NCc1ccc2c(c1)CCO2)c1cc(Cl)c(N)c(Cl)c1 ZINC000095444370 218389297 /nfs/dbraw/zinc/38/92/97/218389297.db2.gz PBUPUZXQBXOWGC-JTQLQIEISA-N 0 3 337.250 4.361 50 10 EICAHN Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2 ZINC000000351639 564032484 /nfs/dbraw/zinc/03/24/84/564032484.db2.gz GMSJLIWEQRALHY-UHFFFAOYSA-N 0 3 330.431 4.118 50 10 EICAHN C[C@H](CCCC(C)(C)O)[NH2+]Cc1cc(-c2ccccc2)ccc1[O-] ZINC000011787196 1043227289 /nfs/dbraw/zinc/22/72/89/1043227289.db2.gz NDTLDFGRZTYBTB-MRXNPFEDSA-N 0 3 327.468 4.479 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@H]1c1ccccc1F ZINC000036347860 213086886 /nfs/dbraw/zinc/08/68/86/213086886.db2.gz YAXXALJCHPUBDN-OAQYLSRUSA-N 0 3 336.410 4.328 50 10 EICAHN Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c1 ZINC000020910898 212186632 /nfs/dbraw/zinc/18/66/32/212186632.db2.gz CAKOVQVFGMLQHH-LJQANCHMSA-N 0 3 347.462 4.470 50 10 EICAHN Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c1 ZINC000020910898 212186634 /nfs/dbraw/zinc/18/66/34/212186634.db2.gz CAKOVQVFGMLQHH-LJQANCHMSA-N 0 3 347.462 4.470 50 10 EICAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1cccc(OCc2ccccn2)c1 ZINC000078394120 217047108 /nfs/dbraw/zinc/04/71/08/217047108.db2.gz RJHOWGLEROBMJM-INIZCTEOSA-N 0 3 334.419 4.217 50 10 EICAHN Cc1c([C@@H](C)[NH2+]Cc2ccccc2[O-])cnn1-c1ccc(F)cc1F ZINC000012437388 211380954 /nfs/dbraw/zinc/38/09/54/211380954.db2.gz MXRIODPLGKPHTP-GFCCVEGCSA-N 0 3 343.377 4.015 50 10 EICAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@@H]2c2cccc(O)c2)c1 ZINC000036348725 213086611 /nfs/dbraw/zinc/08/66/11/213086611.db2.gz RQQAADUBJADPIC-QFIPXVFZSA-N 0 3 348.446 4.203 50 10 EICAHN COc1ccc(CN(C)Cc2cc(C(C)C)c(C)cc2O)cc1OC ZINC000010026471 211142590 /nfs/dbraw/zinc/14/25/90/211142590.db2.gz KHCNKMOFPZGNOR-UHFFFAOYSA-N 0 3 343.467 4.473 50 10 EICAHN C[C@H](NCc1ccc(N(C)CCO)cc1)c1cccc2ccccc21 ZINC000032735877 563722583 /nfs/dbraw/zinc/72/25/83/563722583.db2.gz PSFNXJBBNPZJJY-KRWDZBQOSA-N 0 3 334.463 4.119 50 10 EICAHN CCn1ncc2c1CCC[C@H]2NCc1ccc(N2CCCCC2)cc1 ZINC000072298474 563912389 /nfs/dbraw/zinc/91/23/89/563912389.db2.gz RKSQZQFDOXDNHO-HXUWFJFHSA-N 0 3 338.499 4.061 50 10 EICAHN CCn1ncc2c1CCC[C@@H]2NCc1ccc(N2CCCCC2)cc1 ZINC000072298475 563912421 /nfs/dbraw/zinc/91/24/21/563912421.db2.gz RKSQZQFDOXDNHO-FQEVSTJZSA-N 0 3 338.499 4.061 50 10 EICAHN Cc1cc(CNCc2ccc(Br)s2)ccc1N(C)C ZINC000076020650 564114563 /nfs/dbraw/zinc/11/45/63/564114563.db2.gz OGHRTYRCMIMZCB-UHFFFAOYSA-N 0 3 339.302 4.175 50 10 EICAHN CC[C@@H]([NH2+]C1CCN([C@H](C)c2ccncc2)CC1)c1ccccc1[O-] ZINC000156846933 564148890 /nfs/dbraw/zinc/14/88/90/564148890.db2.gz NYWVMZISQIREEO-OXQOHEQNSA-N 0 3 339.483 4.054 50 10 EICAHN CCC1=C2CCCCC2=C(C=N)C2=S=C(c3ccccc3)C(=O)N21 ZINC000334157908 564087410 /nfs/dbraw/zinc/08/74/10/564087410.db2.gz NNBIJDHIMOTXLT-UHFFFAOYSA-N 0 3 336.460 4.110 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@@H]1c1cccc(F)c1 ZINC000036348265 213086867 /nfs/dbraw/zinc/08/68/67/213086867.db2.gz MKHYGLPBYRDRJG-NRFANRHFSA-N 0 3 336.410 4.328 50 10 EICAHN C[C@@H](NCc1ccc2c(c1)CCO2)c1cc(Cl)c(N)c(Cl)c1 ZINC000095444371 218389100 /nfs/dbraw/zinc/38/91/00/218389100.db2.gz PBUPUZXQBXOWGC-SNVBAGLBSA-N 0 3 337.250 4.361 50 10 EICAHN Cc1cc(CN[C@H](C)Cn2ccnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000030909839 563911765 /nfs/dbraw/zinc/91/17/65/563911765.db2.gz GZRXJTAIOHVCJH-CQSZACIVSA-N 0 3 342.874 4.122 50 10 EICAHN COc1ccccc1C[C@@H]1CCC[N@@H+]1Cc1cc2c(cc1[O-])CCC2 ZINC000083980063 564065515 /nfs/dbraw/zinc/06/55/15/564065515.db2.gz VVNVXCMDZDJYPQ-FQEVSTJZSA-N 0 3 337.463 4.097 50 10 EICAHN COc1ccccc1C[C@@H]1CCC[N@H+]1Cc1cc2c(cc1[O-])CCC2 ZINC000083980063 564065516 /nfs/dbraw/zinc/06/55/16/564065516.db2.gz VVNVXCMDZDJYPQ-FQEVSTJZSA-N 0 3 337.463 4.097 50 10 EICAHN Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)c1 ZINC000020910901 212186724 /nfs/dbraw/zinc/18/67/24/212186724.db2.gz CAKOVQVFGMLQHH-IBGZPJMESA-N 0 3 347.462 4.470 50 10 EICAHN Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)c1 ZINC000020910901 212186722 /nfs/dbraw/zinc/18/67/22/212186722.db2.gz CAKOVQVFGMLQHH-IBGZPJMESA-N 0 3 347.462 4.470 50 10 EICAHN C[N@H+](Cc1ccccc1)[C@H](c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000020761945 212170609 /nfs/dbraw/zinc/17/06/09/212170609.db2.gz TVABVMJFVZRKFT-JOCHJYFZSA-N 0 3 347.414 4.342 50 10 biogenic EICAHN C[N@@H+](Cc1ccccc1)[C@H](c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000020761945 212170613 /nfs/dbraw/zinc/17/06/13/212170613.db2.gz TVABVMJFVZRKFT-JOCHJYFZSA-N 0 3 347.414 4.342 50 10 biogenic EICAHN Cc1cc(Cl)ccc1C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012430580 211377235 /nfs/dbraw/zinc/37/72/35/211377235.db2.gz GKJBBNOCBFQAGQ-MRXNPFEDSA-N 0 3 343.854 4.449 50 10 EICAHN Cc1cc(Cl)ccc1C(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012430580 211377237 /nfs/dbraw/zinc/37/72/37/211377237.db2.gz GKJBBNOCBFQAGQ-MRXNPFEDSA-N 0 3 343.854 4.449 50 10 EICAHN CSc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1 ZINC000012209167 211320635 /nfs/dbraw/zinc/32/06/35/211320635.db2.gz CUACFPHCWCCSRJ-QGZVFWFLSA-N 0 3 341.476 4.209 50 10 EICAHN CSc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1 ZINC000012209167 211320638 /nfs/dbraw/zinc/32/06/38/211320638.db2.gz CUACFPHCWCCSRJ-QGZVFWFLSA-N 0 3 341.476 4.209 50 10 EICAHN CCOc1cccc(C[N@@H+]2CCC[C@H](Nc3ccc(F)cc3)C2)c1[O-] ZINC000014978109 563770033 /nfs/dbraw/zinc/77/00/33/563770033.db2.gz QIYHVJLTZJMTPI-SFHVURJKSA-N 0 3 344.430 4.007 50 10 EICAHN CCOc1cccc(C[N@H+]2CCC[C@H](Nc3ccc(F)cc3)C2)c1[O-] ZINC000014978109 563770038 /nfs/dbraw/zinc/77/00/38/563770038.db2.gz QIYHVJLTZJMTPI-SFHVURJKSA-N 0 3 344.430 4.007 50 10 EICAHN Cc1cc([O-])c(C[N@@H+](Cc2ccccc2)C[C@@H]2CCCO2)cc1C ZINC000060112638 563949648 /nfs/dbraw/zinc/94/96/48/563949648.db2.gz SSEBVWOGKAMEEX-FQEVSTJZSA-N 0 3 325.452 4.190 50 10 EICAHN Cc1cc([O-])c(C[N@H+](Cc2ccccc2)C[C@@H]2CCCO2)cc1C ZINC000060112638 563949649 /nfs/dbraw/zinc/94/96/49/563949649.db2.gz SSEBVWOGKAMEEX-FQEVSTJZSA-N 0 3 325.452 4.190 50 10 EICAHN Cc1cc(O)c(CN(Cc2ccccc2)C[C@@H]2CCCO2)cc1C ZINC000060112638 563949650 /nfs/dbraw/zinc/94/96/50/563949650.db2.gz SSEBVWOGKAMEEX-FQEVSTJZSA-N 0 3 325.452 4.190 50 10 EICAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1F ZINC000012695848 564063353 /nfs/dbraw/zinc/06/33/53/564063353.db2.gz RZWGYSKXVRBCBY-UHFFFAOYSA-N 0 3 325.383 4.325 50 10 EICAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1F ZINC000012695848 564063354 /nfs/dbraw/zinc/06/33/54/564063354.db2.gz RZWGYSKXVRBCBY-UHFFFAOYSA-N 0 3 325.383 4.325 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@H+](Cc3ccncc3)C3CC3)c2c1 ZINC000007317929 564106758 /nfs/dbraw/zinc/10/67/58/564106758.db2.gz IEQGSEBIUZQALO-UHFFFAOYSA-N 0 3 334.419 4.114 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@@H+](Cc3ccncc3)C3CC3)c2c1 ZINC000007317929 564106759 /nfs/dbraw/zinc/10/67/59/564106759.db2.gz IEQGSEBIUZQALO-UHFFFAOYSA-N 0 3 334.419 4.114 50 10 EICAHN CCN1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000019635068 212053197 /nfs/dbraw/zinc/05/31/97/212053197.db2.gz KJHQYHCSHFULNP-UHFFFAOYSA-N 0 3 332.532 4.125 50 10 EICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1 ZINC000012308166 211342106 /nfs/dbraw/zinc/34/21/06/211342106.db2.gz CXRIZTACARDEEP-LJQANCHMSA-N 0 3 340.467 4.094 50 10 EICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1 ZINC000012308166 211342109 /nfs/dbraw/zinc/34/21/09/211342109.db2.gz CXRIZTACARDEEP-LJQANCHMSA-N 0 3 340.467 4.094 50 10 EICAHN [NH3+][C@@H](c1ccc(Br)cc1)c1c([O-])ccc2ccccc21 ZINC000032098972 563913273 /nfs/dbraw/zinc/91/32/73/563913273.db2.gz LHJGZPQOUAARIZ-KRWDZBQOSA-N 0 3 328.209 4.356 50 10 EICAHN Oc1ccccc1CN(Cc1ccc(Cl)s1)C[C@H]1CCCO1 ZINC000096971048 563970909 /nfs/dbraw/zinc/97/09/09/563970909.db2.gz MFOBQNTXNXPVCT-CQSZACIVSA-N 0 3 337.872 4.288 50 10 EICAHN C[N@H+](Cc1ccccc1)[C@@H](c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000020761940 212170079 /nfs/dbraw/zinc/17/00/79/212170079.db2.gz TVABVMJFVZRKFT-QFIPXVFZSA-N 0 3 347.414 4.342 50 10 biogenic EICAHN C[N@@H+](Cc1ccccc1)[C@@H](c1ccccc1)c1cc2c(cc1[O-])OCO2 ZINC000020761940 212170081 /nfs/dbraw/zinc/17/00/81/212170081.db2.gz TVABVMJFVZRKFT-QFIPXVFZSA-N 0 3 347.414 4.342 50 10 biogenic EICAHN COc1ccc(N2CCN(Cc3cccc4ccccc43)CC2)cc1 ZINC000019536181 563856247 /nfs/dbraw/zinc/85/62/47/563856247.db2.gz YYVBOXVZNNLDHE-UHFFFAOYSA-N 0 3 332.447 4.171 50 10 EICAHN CCOc1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1O ZINC000004986246 210349770 /nfs/dbraw/zinc/34/97/70/210349770.db2.gz SIRLJAAFUDHFSZ-UHFFFAOYSA-N 0 3 327.399 4.219 50 10 EICAHN COc1ccc(CNCc2c(C)nn(Cc3ccccc3)c2C)cc1C ZINC000032860474 563764933 /nfs/dbraw/zinc/76/49/33/563764933.db2.gz VDEGZOQGOIAFKU-UHFFFAOYSA-N 0 3 349.478 4.155 50 10 EICAHN Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020010368 563857296 /nfs/dbraw/zinc/85/72/96/563857296.db2.gz HSTZRQZVAMNQPG-UHFFFAOYSA-N 0 3 343.474 4.180 50 10 EICAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1ccc(OCc2cccnc2)cc1 ZINC000071792522 564175320 /nfs/dbraw/zinc/17/53/20/564175320.db2.gz UALNEMPDCUDAJB-MRXNPFEDSA-N 0 3 334.419 4.217 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@@H]1c1ccc(F)cc1 ZINC000036347648 213085670 /nfs/dbraw/zinc/08/56/70/213085670.db2.gz ULMQRFZOOMDRTJ-NRFANRHFSA-N 0 3 336.410 4.328 50 10 EICAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000023295819 212365776 /nfs/dbraw/zinc/36/57/76/212365776.db2.gz SVWGFIKZAMBLOZ-UHFFFAOYSA-N 0 3 336.410 4.007 50 10 EICAHN CCCC[C@H]1CN(Cc2cccc(OC)c2O)Cc2ccccc2O1 ZINC000011871548 211260918 /nfs/dbraw/zinc/26/09/18/211260918.db2.gz ZEYGAZCZRLTUGQ-SFHVURJKSA-N 0 3 341.451 4.354 50 10 EICAHN CCCCOc1ccc(C[NH2+][C@@H](C)c2cc(OC)ccc2[O-])cc1 ZINC000328595466 258043111 /nfs/dbraw/zinc/04/31/11/258043111.db2.gz VUXMRMYNAPRWSM-HNNXBMFYSA-N 0 3 329.440 4.431 50 10 EICAHN CCCCOc1ccc(CN[C@@H](C)c2cc(OC)ccc2O)cc1 ZINC000328595466 258043112 /nfs/dbraw/zinc/04/31/12/258043112.db2.gz VUXMRMYNAPRWSM-HNNXBMFYSA-N 0 3 329.440 4.431 50 10 EICAHN COc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1OC ZINC000006865360 564100070 /nfs/dbraw/zinc/10/00/70/564100070.db2.gz XURXIVHYFHEUAX-UHFFFAOYSA-N 0 3 337.419 4.195 50 10 EICAHN COc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1OC ZINC000006865360 564100071 /nfs/dbraw/zinc/10/00/71/564100071.db2.gz XURXIVHYFHEUAX-UHFFFAOYSA-N 0 3 337.419 4.195 50 10 EICAHN O=C(c1cccc(Cl)c1)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012386194 211365084 /nfs/dbraw/zinc/36/50/84/211365084.db2.gz XMEFQHNAHHMCFZ-INIZCTEOSA-N 0 3 329.827 4.141 50 10 EICAHN O=C(c1cccc(Cl)c1)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012386194 211365087 /nfs/dbraw/zinc/36/50/87/211365087.db2.gz XMEFQHNAHHMCFZ-INIZCTEOSA-N 0 3 329.827 4.141 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@H+](C)CCOc3ccccc3)c2c1 ZINC000012747791 564065966 /nfs/dbraw/zinc/06/59/66/564065966.db2.gz MVAVGIYZDTVVEU-UHFFFAOYSA-N 0 3 337.419 4.065 50 10 EICAHN COc1ccc2ccc([O-])c(C[N@@H+](C)CCOc3ccccc3)c2c1 ZINC000012747791 564065967 /nfs/dbraw/zinc/06/59/67/564065967.db2.gz MVAVGIYZDTVVEU-UHFFFAOYSA-N 0 3 337.419 4.065 50 10 EICAHN CC(=O)Nc1cccc2c1CC[N@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000054571716 214245044 /nfs/dbraw/zinc/24/50/44/214245044.db2.gz LLPIBFANVRFTBR-UHFFFAOYSA-N 0 3 346.430 4.062 50 10 EICAHN CC(=O)Nc1cccc2c1CC[N@@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000054571716 214245047 /nfs/dbraw/zinc/24/50/47/214245047.db2.gz LLPIBFANVRFTBR-UHFFFAOYSA-N 0 3 346.430 4.062 50 10 EICAHN [NH3+][C@H](c1ccc(Br)cc1)c1c([O-])ccc2ccccc21 ZINC000032098973 563913336 /nfs/dbraw/zinc/91/33/36/563913336.db2.gz LHJGZPQOUAARIZ-QGZVFWFLSA-N 0 3 328.209 4.356 50 10 EICAHN CCOc1ccc2nc3cc(NC(=O)c4ccco4)ccc3c(N)c2c1 ZINC000004155018 210134464 /nfs/dbraw/zinc/13/44/64/210134464.db2.gz MLGSBPBWNMEMFB-UHFFFAOYSA-N 0 3 347.374 4.214 50 10 EICAHN Cc1cccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)c1C ZINC000023281872 563919428 /nfs/dbraw/zinc/91/94/28/563919428.db2.gz FKCRTFDHNMBEOQ-UHFFFAOYSA-N 0 3 346.474 4.484 50 10 EICAHN CCOc1cccc(CN2CCC[C@@H]2c2cc(C(C)C)no2)c1O ZINC000064984492 563957530 /nfs/dbraw/zinc/95/75/30/563957530.db2.gz GSUKGWYJRXPXAV-MRXNPFEDSA-N 0 3 330.428 4.239 50 10 EICAHN CSc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)cc1 ZINC000012209172 211321394 /nfs/dbraw/zinc/32/13/94/211321394.db2.gz CUACFPHCWCCSRJ-KRWDZBQOSA-N 0 3 341.476 4.209 50 10 EICAHN CSc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)cc1 ZINC000012209172 211321399 /nfs/dbraw/zinc/32/13/99/211321399.db2.gz CUACFPHCWCCSRJ-KRWDZBQOSA-N 0 3 341.476 4.209 50 10 EICAHN O=C(C[C@@H]([NH2+]C1CCCCC1)c1ccccc1[O-])NC1CCCCC1 ZINC000000191003 563256606 /nfs/dbraw/zinc/25/66/06/563256606.db2.gz ZVJSLSDHGOHMLR-LJQANCHMSA-N 0 3 344.499 4.195 50 10 EICAHN Cc1cc(O)c(CN(C)Cc2ccc3c(c2)OCO3)cc1C(C)C ZINC000014095425 563740439 /nfs/dbraw/zinc/74/04/39/563740439.db2.gz SAQFWVUMOZQWES-UHFFFAOYSA-N 0 3 327.424 4.185 50 10 EICAHN Cc1cc([O-])c(C[N@@H+](Cc2ccccc2)C[C@H]2CCCO2)cc1C ZINC000060112639 563949671 /nfs/dbraw/zinc/94/96/71/563949671.db2.gz SSEBVWOGKAMEEX-HXUWFJFHSA-N 0 3 325.452 4.190 50 10 EICAHN Cc1cc([O-])c(C[N@H+](Cc2ccccc2)C[C@H]2CCCO2)cc1C ZINC000060112639 563949672 /nfs/dbraw/zinc/94/96/72/563949672.db2.gz SSEBVWOGKAMEEX-HXUWFJFHSA-N 0 3 325.452 4.190 50 10 EICAHN Cc1cc(O)c(CN(Cc2ccccc2)C[C@H]2CCCO2)cc1C ZINC000060112639 563949673 /nfs/dbraw/zinc/94/96/73/563949673.db2.gz SSEBVWOGKAMEEX-HXUWFJFHSA-N 0 3 325.452 4.190 50 10 EICAHN CN1CCC[C@@H](NC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C1 ZINC000252475369 564118982 /nfs/dbraw/zinc/11/89/82/564118982.db2.gz ZCSYDWLTHVOBJU-GOSISDBHSA-N 0 3 337.427 4.318 50 10 EICAHN C[N@H+](CCc1ccccn1)Cc1cc(-c2ccc(F)cc2)ccc1[O-] ZINC000011913440 1043611642 /nfs/dbraw/zinc/61/16/42/1043611642.db2.gz HXICMUJJPZOJPM-UHFFFAOYSA-N 0 3 336.410 4.268 50 10 EICAHN C[N@@H+](CCc1ccccn1)Cc1cc(-c2ccc(F)cc2)ccc1[O-] ZINC000011913440 1043611649 /nfs/dbraw/zinc/61/16/49/1043611649.db2.gz HXICMUJJPZOJPM-UHFFFAOYSA-N 0 3 336.410 4.268 50 10 EICAHN COc1ccc(OCC[N@H+](C)Cc2cc(C(C)C)c(C)cc2[O-])cc1 ZINC000014077902 563738036 /nfs/dbraw/zinc/73/80/36/563738036.db2.gz WKNBPSZQBNGCNY-UHFFFAOYSA-N 0 3 343.467 4.343 50 10 EICAHN COc1ccc(OCC[N@@H+](C)Cc2cc(C(C)C)c(C)cc2[O-])cc1 ZINC000014077902 563738037 /nfs/dbraw/zinc/73/80/37/563738037.db2.gz WKNBPSZQBNGCNY-UHFFFAOYSA-N 0 3 343.467 4.343 50 10 EICAHN COc1ccccc1C[C@H]1CCC[N@@H+]1Cc1cc2c(cc1[O-])CCC2 ZINC000058540085 563946874 /nfs/dbraw/zinc/94/68/74/563946874.db2.gz VVNVXCMDZDJYPQ-HXUWFJFHSA-N 0 3 337.463 4.097 50 10 EICAHN COc1ccccc1C[C@H]1CCC[N@H+]1Cc1cc2c(cc1[O-])CCC2 ZINC000058540085 563946875 /nfs/dbraw/zinc/94/68/75/563946875.db2.gz VVNVXCMDZDJYPQ-HXUWFJFHSA-N 0 3 337.463 4.097 50 10 EICAHN C[N@H+](Cc1cnn(-c2ccccc2)c1)Cc1c([O-])ccc2ccccc21 ZINC000008187523 564163392 /nfs/dbraw/zinc/16/33/92/564163392.db2.gz FVPQHOLZHFWZEA-UHFFFAOYSA-N 0 3 343.430 4.363 50 10 EICAHN C[N@@H+](Cc1cnn(-c2ccccc2)c1)Cc1c([O-])ccc2ccccc21 ZINC000008187523 564163393 /nfs/dbraw/zinc/16/33/93/564163393.db2.gz FVPQHOLZHFWZEA-UHFFFAOYSA-N 0 3 343.430 4.363 50 10 EICAHN Oc1ccccc1CN1CCCn2cccc2[C@H]1c1ccc(F)cc1 ZINC000036347649 213085450 /nfs/dbraw/zinc/08/54/50/213085450.db2.gz ULMQRFZOOMDRTJ-OAQYLSRUSA-N 0 3 336.410 4.328 50 10 EICAHN [O-]c1ccccc1C[NH+]1CCC(c2n[nH]cc2Cc2ccccc2)CC1 ZINC000012183267 211312686 /nfs/dbraw/zinc/31/26/86/211312686.db2.gz HMNSOCXQDUEGLY-UHFFFAOYSA-N 0 3 347.462 4.086 50 10 EICAHN COc1cc2c(cc1OC)C[N@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000005720278 563546953 /nfs/dbraw/zinc/54/69/53/563546953.db2.gz SKHSCOOETIOUBP-UHFFFAOYSA-N 0 3 349.430 4.121 50 10 EICAHN COc1cc2c(cc1OC)C[N@@H+](Cc1c([O-])ccc3ccccc31)CC2 ZINC000005720278 563546955 /nfs/dbraw/zinc/54/69/55/563546955.db2.gz SKHSCOOETIOUBP-UHFFFAOYSA-N 0 3 349.430 4.121 50 10 EICAHN Cc1cc(CN[C@@H](C)Cn2ccnc2)c(C)n1-c1ccc(Cl)cc1 ZINC000030909837 563911839 /nfs/dbraw/zinc/91/18/39/563911839.db2.gz GZRXJTAIOHVCJH-AWEZNQCLSA-N 0 3 342.874 4.122 50 10 EICAHN Cc1cc(C)c([C@@H](C)[NH2+]C2CCC(O)(c3ccccc3)CC2)c([O-])c1 ZINC000252488664 563997793 /nfs/dbraw/zinc/99/77/93/563997793.db2.gz IWLVGIUFTUNZNN-BWDFOLQRSA-N 0 3 339.479 4.490 50 10 EICAHN CCOc1ccc(CN(C)Cc2cc(C)c(C)cc2O)cc1OC ZINC000006209154 564082951 /nfs/dbraw/zinc/08/29/51/564082951.db2.gz MOEOPAGPYMBBTC-UHFFFAOYSA-N 0 3 329.440 4.048 50 10 EICAHN Cc1cccc(-c2c[nH]nc2C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000011785185 1043225526 /nfs/dbraw/zinc/22/55/26/1043225526.db2.gz RSOYQUPGJLTATE-UHFFFAOYSA-N 0 3 347.462 4.470 50 10 EICAHN CCCCOc1ccc(C[NH2+][C@H](C)c2cc(OC)ccc2[O-])cc1 ZINC000328595467 258043055 /nfs/dbraw/zinc/04/30/55/258043055.db2.gz VUXMRMYNAPRWSM-OAHLLOKOSA-N 0 3 329.440 4.431 50 10 EICAHN CCCCOc1ccc(CN[C@H](C)c2cc(OC)ccc2O)cc1 ZINC000328595467 258043056 /nfs/dbraw/zinc/04/30/56/258043056.db2.gz VUXMRMYNAPRWSM-OAHLLOKOSA-N 0 3 329.440 4.431 50 10 EICAHN Cc1ccc(C)c(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)c1 ZINC000023281729 563918893 /nfs/dbraw/zinc/91/88/93/563918893.db2.gz FIGFPELBCQLNQH-UHFFFAOYSA-N 0 3 346.474 4.484 50 10 EICAHN CC[C@@H]([NH2+]C1CCN([C@@H](C)c2ccncc2)CC1)c1ccccc1[O-] ZINC000156846653 564148877 /nfs/dbraw/zinc/14/88/77/564148877.db2.gz NYWVMZISQIREEO-OXJNMPFZSA-N 0 3 339.483 4.054 50 10 EICAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1cccc(NC(=O)c2ccccc2)c1 ZINC000071792523 564175329 /nfs/dbraw/zinc/17/53/29/564175329.db2.gz XIJYLZFYLUVLCE-INIZCTEOSA-N 0 3 346.430 4.495 50 10 EICAHN