smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([O-])c(C[N@@H+](CC(C)C)C2CC2)cc1C(C)C ZINC000058723260 567896478 /nfs/dbraw/zinc/89/64/78/567896478.db2.gz SSAIZBGFGATJFQ-UHFFFAOYSA-N 0 3 275.436 4.444 50 10 CICAHN Cc1cc([O-])c(C[N@H+](CC(C)C)C2CC2)cc1C(C)C ZINC000058723260 567896479 /nfs/dbraw/zinc/89/64/79/567896479.db2.gz SSAIZBGFGATJFQ-UHFFFAOYSA-N 0 3 275.436 4.444 50 10 CICAHN C[C@H](c1ccccn1)N(C)Cc1cccc(C(C)(C)C)c1O ZINC000067840180 567900705 /nfs/dbraw/zinc/90/07/05/567900705.db2.gz MVLZGSHDLCVLSW-CQSZACIVSA-N 0 3 298.430 4.278 50 10 CICAHN C[C@@H](c1ccccn1)N(C)Cc1cccc(C(C)(C)C)c1O ZINC000067840178 567900421 /nfs/dbraw/zinc/90/04/21/567900421.db2.gz MVLZGSHDLCVLSW-AWEZNQCLSA-N 0 3 298.430 4.278 50 10 CICAHN CC[C@@H]([NH2+][C@H](CC)c1ccccc1[O-])c1c(C)noc1C ZINC000156952958 188289506 /nfs/dbraw/zinc/28/95/06/188289506.db2.gz DAABVQHEXZBHOD-HUUCEWRRSA-N 0 3 288.391 4.189 50 10 CICAHN C[C@H](c1cccnc1)N(C)Cc1cccc(C(C)(C)C)c1O ZINC000067650595 567899978 /nfs/dbraw/zinc/89/99/78/567899978.db2.gz OOXIMPXLSBZPNQ-CQSZACIVSA-N 0 3 298.430 4.278 50 10 CICAHN CC[C@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1c(C)noc1C ZINC000156952506 188289631 /nfs/dbraw/zinc/28/96/31/188289631.db2.gz DAABVQHEXZBHOD-GJZGRUSLSA-N 0 3 288.391 4.189 50 10 CICAHN Cc1cc(Nc2c3ccccc3nc3ccccc32)no1 ZINC000005798757 170141794 /nfs/dbraw/zinc/14/17/94/170141794.db2.gz FJWHGCHJIKTKBS-UHFFFAOYSA-N 0 3 275.311 4.428 50 10 CICAHN C[C@]12CC3CC(C[NH2+]Cc4ccccc4[O-])(C1)C[C@@](C)(C3)C2 ZINC000004958110 326813517 /nfs/dbraw/zinc/81/35/17/326813517.db2.gz UWQNAJVFOCSKBA-LGMBCPCJSA-N 0 3 299.458 4.478 50 10 CICAHN C[N@H+](Cc1ccccc1)Cc1c([O-])ccc2ccccc21 ZINC000000053509 567935612 /nfs/dbraw/zinc/93/56/12/567935612.db2.gz OGPNOYCZRBAADM-UHFFFAOYSA-N 0 3 277.367 4.177 50 10 CICAHN C[N@@H+](Cc1ccccc1)Cc1c([O-])ccc2ccccc21 ZINC000000053509 567935613 /nfs/dbraw/zinc/93/56/13/567935613.db2.gz OGPNOYCZRBAADM-UHFFFAOYSA-N 0 3 277.367 4.177 50 10 CICAHN CC[C@@H]([NH2+][C@@H](CC)c1c(C)noc1C)c1ccccc1[O-] ZINC000156952636 188289752 /nfs/dbraw/zinc/28/97/52/188289752.db2.gz DAABVQHEXZBHOD-CABCVRRESA-N 0 3 288.391 4.189 50 10 CICAHN Cc1cc([O-])c(C[N@H+]2CC=C(c3ccccc3)CC2)cc1C ZINC000007075909 170266794 /nfs/dbraw/zinc/26/67/94/170266794.db2.gz SVPDDRCRYCYCLE-UHFFFAOYSA-N 0 3 293.410 4.298 50 10 CICAHN Cc1cc([O-])c(C[N@@H+]2CC=C(c3ccccc3)CC2)cc1C ZINC000007075909 170266795 /nfs/dbraw/zinc/26/67/95/170266795.db2.gz SVPDDRCRYCYCLE-UHFFFAOYSA-N 0 3 293.410 4.298 50 10 CICAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1ccccc1)CCC2 ZINC000032888330 567870132 /nfs/dbraw/zinc/87/01/32/567870132.db2.gz PXWACRVWQWYTPQ-LJQANCHMSA-N 0 3 293.410 4.218 50 10 CICAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@@H]1c1ccccc1)CCC2 ZINC000032888330 567870133 /nfs/dbraw/zinc/87/01/33/567870133.db2.gz PXWACRVWQWYTPQ-LJQANCHMSA-N 0 3 293.410 4.218 50 10 CICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCc2sccc2C1 ZINC000014309325 570366153 /nfs/dbraw/zinc/36/61/53/570366153.db2.gz HHWGGPOGGMRTJL-UHFFFAOYSA-N 0 3 295.407 4.165 50 10 CICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCc2sccc2C1 ZINC000014309325 570366155 /nfs/dbraw/zinc/36/61/55/570366155.db2.gz HHWGGPOGGMRTJL-UHFFFAOYSA-N 0 3 295.407 4.165 50 10 CICAHN [O-]c1ccccc1C[NH2+]CC12C[C@@H]3CC(C[C@@H](C3)C1)CC2 ZINC000004311254 326811023 /nfs/dbraw/zinc/81/10/23/326811023.db2.gz RDUIUKQNFFCBDQ-VVVNUSAQSA-N 0 3 285.431 4.088 50 10 CICAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1ccc2c(c1)CCCC2 ZINC000037071138 567009521 /nfs/dbraw/zinc/00/95/21/567009521.db2.gz UPEMUWUFMHITKD-CQSZACIVSA-N 0 3 281.399 4.122 50 10 CICAHN Cc1cc([O-])c(C[N@H+](C)C(C2CC2)C2CC2)cc1C(C)C ZINC000060374530 567896946 /nfs/dbraw/zinc/89/69/46/567896946.db2.gz HLHWEKLNJIGBSO-UHFFFAOYSA-N 0 3 287.447 4.444 50 10 CICAHN Cc1cc([O-])c(C[N@@H+](C)C(C2CC2)C2CC2)cc1C(C)C ZINC000060374530 567896947 /nfs/dbraw/zinc/89/69/47/567896947.db2.gz HLHWEKLNJIGBSO-UHFFFAOYSA-N 0 3 287.447 4.444 50 10 CICAHN CCN(CC)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000004980934 170048594 /nfs/dbraw/zinc/04/85/94/170048594.db2.gz XJXOCSGEBHQWIF-UHFFFAOYSA-N 0 3 294.442 4.091 50 10 CICAHN C[N@H+](Cc1ccc(F)cc1)Cc1c([O-])ccc2ccccc21 ZINC000006653187 170222445 /nfs/dbraw/zinc/22/24/45/170222445.db2.gz VCVOALWXMTYVOZ-UHFFFAOYSA-N 0 3 295.357 4.317 50 10 CICAHN C[N@@H+](Cc1ccc(F)cc1)Cc1c([O-])ccc2ccccc21 ZINC000006653187 170222446 /nfs/dbraw/zinc/22/24/46/170222446.db2.gz VCVOALWXMTYVOZ-UHFFFAOYSA-N 0 3 295.357 4.317 50 10 CICAHN CCN(CC)c1ccc(CN[C@@H](C)c2ccccc2)cc1 ZINC000006869708 170251357 /nfs/dbraw/zinc/25/13/57/170251357.db2.gz GGGYOYARZQCLFS-INIZCTEOSA-N 0 3 282.431 4.384 50 10 CICAHN CC[C@@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1c(C)noc1C ZINC000156952800 188289891 /nfs/dbraw/zinc/28/98/91/188289891.db2.gz DAABVQHEXZBHOD-LSDHHAIUSA-N 0 3 288.391 4.189 50 10 CICAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1ccc2c(c1)CCCC2 ZINC000037071137 567009713 /nfs/dbraw/zinc/00/97/13/567009713.db2.gz UPEMUWUFMHITKD-AWEZNQCLSA-N 0 3 281.399 4.122 50 10 CICAHN [NH3+][C@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000032098975 567885733 /nfs/dbraw/zinc/88/57/33/567885733.db2.gz YWXXGZSOEGFPNC-QGZVFWFLSA-N 0 3 283.758 4.247 50 10 CICAHN C[C@H]([NH2+]Cc1ccccc1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004859700 170032352 /nfs/dbraw/zinc/03/23/52/170032352.db2.gz DMDVDEHNWMBMDZ-IWUURBKTSA-N 0 3 285.431 4.087 50 10 CICAHN C[C@@H](CC12CC3CC(CC(C3)C1)C2)[NH2+]Cc1ccccc1[O-] ZINC000005028158 170057600 /nfs/dbraw/zinc/05/76/00/170057600.db2.gz TYTJEFRFKUJPEU-KMYSJOAASA-N 0 3 299.458 4.477 50 10 CICAHN C[N@H+](Cc1cccc(F)c1)Cc1c([O-])ccc2ccccc21 ZINC000006507346 170207968 /nfs/dbraw/zinc/20/79/68/170207968.db2.gz VBPOSJWYZQIPJF-UHFFFAOYSA-N 0 3 295.357 4.317 50 10 CICAHN C[N@@H+](Cc1cccc(F)c1)Cc1c([O-])ccc2ccccc21 ZINC000006507346 170207969 /nfs/dbraw/zinc/20/79/69/170207969.db2.gz VBPOSJWYZQIPJF-UHFFFAOYSA-N 0 3 295.357 4.317 50 10 CICAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@@H]2c2ccccc2)cc1C ZINC000012813373 566892840 /nfs/dbraw/zinc/89/28/40/566892840.db2.gz ROEIPYITNCLZJT-GOSISDBHSA-N 0 3 281.399 4.346 50 10 CICAHN Cc1cc([O-])c(C[N@H+]2CCC[C@@H]2c2ccccc2)cc1C ZINC000012813373 566892846 /nfs/dbraw/zinc/89/28/46/566892846.db2.gz ROEIPYITNCLZJT-GOSISDBHSA-N 0 3 281.399 4.346 50 10 CICAHN [O-]c1ccccc1C[NH2+]CCC12CC3CC(CC(C3)C1)C2 ZINC000004560144 567857988 /nfs/dbraw/zinc/85/79/88/567857988.db2.gz ZQPUAJLAXSAIEG-UHFFFAOYSA-N 0 3 285.431 4.088 50 10 in-vitro CICAHN C[C@@H](c1cccnc1)N(C)Cc1cccc(C(C)(C)C)c1O ZINC000067650589 567900072 /nfs/dbraw/zinc/90/00/72/567900072.db2.gz OOXIMPXLSBZPNQ-AWEZNQCLSA-N 0 3 298.430 4.278 50 10 CICAHN C[C@H](CC12CC3CC(CC(C3)C1)C2)[NH2+]Cc1ccccc1[O-] ZINC000005028159 170057875 /nfs/dbraw/zinc/05/78/75/170057875.db2.gz TYTJEFRFKUJPEU-ZIUDEIKKSA-N 0 3 299.458 4.477 50 10 CICAHN Cc1cc([O-])c(C[N@@H+](C)[C@H]2CCc3ccccc32)cc1C ZINC000029301171 567883912 /nfs/dbraw/zinc/88/39/12/567883912.db2.gz CYKMSZYTXJZJFP-SFHVURJKSA-N 0 3 281.399 4.128 50 10 CICAHN Cc1cc([O-])c(C[N@H+](C)[C@H]2CCc3ccccc32)cc1C ZINC000029301171 567883914 /nfs/dbraw/zinc/88/39/14/567883914.db2.gz CYKMSZYTXJZJFP-SFHVURJKSA-N 0 3 281.399 4.128 50 10 CICAHN [NH3+][C@@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000032098974 567885474 /nfs/dbraw/zinc/88/54/74/567885474.db2.gz YWXXGZSOEGFPNC-KRWDZBQOSA-N 0 3 283.758 4.247 50 10 CICAHN C[NH+](C)[C@H](c1ccccc1F)c1c([O-])ccc2ccccc21 ZINC000065336740 570243524 /nfs/dbraw/zinc/24/35/24/570243524.db2.gz JNTFIELVHJRPAH-LJQANCHMSA-N 0 3 295.357 4.336 50 10 CICAHN Cc1nnc(Nc2c3ccccc3nc3ccccc32)s1 ZINC000004151278 567189658 /nfs/dbraw/zinc/18/96/58/567189658.db2.gz GFEFCEBHDRVGDV-UHFFFAOYSA-N 0 3 292.367 4.292 50 10 CICAHN CC(C)(C)c1ccc([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000000338814 567825517 /nfs/dbraw/zinc/82/55/17/567825517.db2.gz JTVHIQJYLQMKRA-UHFFFAOYSA-N 0 3 261.409 4.112 50 10 CICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCc2ccccc2C1 ZINC000000971282 567835287 /nfs/dbraw/zinc/83/52/87/567835287.db2.gz ORTDDZVGDURDHO-UHFFFAOYSA-N 0 3 289.378 4.104 50 10 CICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCc2ccccc2C1 ZINC000000971282 567835288 /nfs/dbraw/zinc/83/52/88/567835288.db2.gz ORTDDZVGDURDHO-UHFFFAOYSA-N 0 3 289.378 4.104 50 10 CICAHN C[NH+](C)Cc1cc(C(C)(C)CC(C)(C)C)ccc1[O-] ZINC000001666669 567840594 /nfs/dbraw/zinc/84/05/94/567840594.db2.gz WNSUTQMGWMWAHF-UHFFFAOYSA-N 0 3 263.425 4.168 50 10 CICAHN Cc1cc([O-])c(C[N@@H+](C)[C@@H]2CCc3ccccc32)cc1C ZINC000029301165 567883967 /nfs/dbraw/zinc/88/39/67/567883967.db2.gz CYKMSZYTXJZJFP-GOSISDBHSA-N 0 3 281.399 4.128 50 10 CICAHN Cc1cc([O-])c(C[N@H+](C)[C@@H]2CCc3ccccc32)cc1C ZINC000029301165 567883968 /nfs/dbraw/zinc/88/39/68/567883968.db2.gz CYKMSZYTXJZJFP-GOSISDBHSA-N 0 3 281.399 4.128 50 10 CICAHN CCN(CC)c1ccc(CNCc2ccc(C)cc2)cc1 ZINC000006869698 170251405 /nfs/dbraw/zinc/25/14/05/170251405.db2.gz BLWRZGJCLAODGR-UHFFFAOYSA-N 0 3 282.431 4.131 50 10 CICAHN CN(Cc1ccccc1)Cc1cc(C(C)(C)C)cc(O)c1O ZINC000032751028 567867779 /nfs/dbraw/zinc/86/77/79/567867779.db2.gz VGMZBMQCWXVVJL-UHFFFAOYSA-N 0 3 299.414 4.027 50 10 CICAHN Cc1cnccc1CN(C)Cc1cccc(C(C)(C)C)c1O ZINC000067695481 567900054 /nfs/dbraw/zinc/90/00/54/567900054.db2.gz KVYPXXHDNRAVTB-UHFFFAOYSA-N 0 3 298.430 4.025 50 10 CICAHN C[NH+](C)[C@@H](c1ccccc1F)c1c([O-])ccc2ccccc21 ZINC000065336738 570243786 /nfs/dbraw/zinc/24/37/86/570243786.db2.gz JNTFIELVHJRPAH-IBGZPJMESA-N 0 3 295.357 4.336 50 10 CICAHN Cc1cc([O-])c(C[NH+]2CCC(C)CC2)cc1C(C)C ZINC000057395166 567156618 /nfs/dbraw/zinc/15/66/18/567156618.db2.gz XQOSPHMBRMGHTE-UHFFFAOYSA-N 0 3 261.409 4.056 50 10 CICAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@H]1c1ccccc1)CCC2 ZINC000032888331 567870436 /nfs/dbraw/zinc/87/04/36/567870436.db2.gz PXWACRVWQWYTPQ-IBGZPJMESA-N 0 3 293.410 4.218 50 10 CICAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@H]1c1ccccc1)CCC2 ZINC000032888331 567870437 /nfs/dbraw/zinc/87/04/37/567870437.db2.gz PXWACRVWQWYTPQ-IBGZPJMESA-N 0 3 293.410 4.218 50 10 CICAHN CCN(CC)c1ccc(CN[C@H](C)c2ccccc2)cc1 ZINC000006517559 170208947 /nfs/dbraw/zinc/20/89/47/170208947.db2.gz GGGYOYARZQCLFS-MRXNPFEDSA-N 0 3 282.431 4.384 50 10 CICAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@H]2c2ccccc2)cc1C ZINC000012813379 566893313 /nfs/dbraw/zinc/89/33/13/566893313.db2.gz ROEIPYITNCLZJT-SFHVURJKSA-N 0 3 281.399 4.346 50 10 CICAHN Cc1cc([O-])c(C[N@H+]2CCC[C@H]2c2ccccc2)cc1C ZINC000012813379 566893321 /nfs/dbraw/zinc/89/33/21/566893321.db2.gz ROEIPYITNCLZJT-SFHVURJKSA-N 0 3 281.399 4.346 50 10 CICAHN C[C@@H]([NH2+]Cc1ccccc1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004859701 170032432 /nfs/dbraw/zinc/03/24/32/170032432.db2.gz DMDVDEHNWMBMDZ-PGBRGIIUSA-N 0 3 285.431 4.087 50 10 CICAHN