smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2cc(=O)c3c(ccc([O-])c3C[NH+]3CCCCC3)o2)cc(OC)c1OC ZINC000004387307 556417639 /nfs/dbraw/zinc/41/76/39/556417639.db2.gz XVVPGXXDLAQUFB-UHFFFAOYSA-N 0 3 425.481 4.177 50 10 IICAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@@H]43)C[C@H]2C)cc1 ZINC000061997004 556766997 /nfs/dbraw/zinc/76/69/97/556766997.db2.gz QCFMNECCTNFCRH-CZNRKLIOSA-N 0 3 436.596 4.440 50 10 biogenic IICAHN CCN(CC)CCC[NH2+][C@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090863 557244587 /nfs/dbraw/zinc/24/45/87/557244587.db2.gz UQAQOSKGRVRIAS-MJAPIOKUSA-N 0 3 425.533 4.205 50 10 IICAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000102758873 557384164 /nfs/dbraw/zinc/38/41/64/557384164.db2.gz PWGSGXKGZUSYKQ-TZRRMPRUSA-N 0 3 444.487 4.232 50 10 IICAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)N2CCCCC2)cc1 ZINC000006576859 562947368 /nfs/dbraw/zinc/94/73/68/562947368.db2.gz QMTLNFNTCKJVJE-LGPLSSKUSA-N 0 3 427.633 4.213 50 10 IICAHN CN1CCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3Cl)N3CCCC3)ccc21 ZINC000008963374 562966326 /nfs/dbraw/zinc/96/63/26/562966326.db2.gz LXIWXWLXDNMSQV-NRFANRHFSA-N 0 3 448.394 4.318 50 10 IICAHN COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298100 569132010 /nfs/dbraw/zinc/13/20/10/569132010.db2.gz QYKKQVXOEFLKML-HXUWFJFHSA-N 0 3 444.373 4.109 50 10 biogenic IICAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000020069318 569333181 /nfs/dbraw/zinc/33/31/81/569333181.db2.gz NKXRAMBQNGIYDP-JCYRPKCISA-N 0 3 444.487 4.232 50 10 IICAHN COCCN(Cc1cc(Cl)ccc1[O-])C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055226032 556738329 /nfs/dbraw/zinc/73/83/29/556738329.db2.gz HETLCHMGAYZBGZ-LJQANCHMSA-N 0 3 429.004 4.373 50 10 IICAHN COCCN(Cc1cc(Cl)ccc1[O-])C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000055226032 556738331 /nfs/dbraw/zinc/73/83/31/556738331.db2.gz HETLCHMGAYZBGZ-LJQANCHMSA-N 0 3 429.004 4.373 50 10 IICAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)N2CCCCC2)cc1 ZINC000004301894 562943101 /nfs/dbraw/zinc/94/31/01/562943101.db2.gz QMTLNFNTCKJVJE-ARMFNRFLSA-N 0 3 427.633 4.213 50 10 IICAHN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000016838210 569162815 /nfs/dbraw/zinc/16/28/15/569162815.db2.gz TUZPWMPFLQSORD-JOCHJYFZSA-N 0 3 427.976 4.298 50 10 IICAHN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069332 569333226 /nfs/dbraw/zinc/33/32/26/569333226.db2.gz GDRSKIHXMKXIFJ-PQNGQFLHSA-N 0 3 434.879 4.487 50 10 IICAHN COc1ccc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cncn1 ZINC000011879689 556371741 /nfs/dbraw/zinc/37/17/41/556371741.db2.gz CCQVJHHYTIKQTB-QHCPKHFHSA-N 0 3 442.567 4.305 50 10 IICAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O ZINC000102722819 557369241 /nfs/dbraw/zinc/36/92/41/557369241.db2.gz OBCHLMTVSZBEEC-YPAWHYETSA-N 0 3 434.879 4.405 50 10 IICAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000002936531 562930796 /nfs/dbraw/zinc/93/07/96/562930796.db2.gz OWSVNVZVWGZFTP-HXUWFJFHSA-N 0 3 441.959 4.499 50 10 biogenic IICAHN CCc1cc(=O)oc2c(C)c([O-])c(C[N@H+](CCOC)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524729741 568903888 /nfs/dbraw/zinc/90/38/88/568903888.db2.gz HUCOICWDMNKTBK-NZQKXSOJSA-N 0 3 442.600 4.082 50 10 biogenic IICAHN CCc1cc(=O)oc2c(C)c([O-])c(C[N@@H+](CCOC)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524729741 568903890 /nfs/dbraw/zinc/90/38/90/568903890.db2.gz HUCOICWDMNKTBK-NZQKXSOJSA-N 0 3 442.600 4.082 50 10 biogenic IICAHN COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298098 569132029 /nfs/dbraw/zinc/13/20/29/569132029.db2.gz QYKKQVXOEFLKML-FQEVSTJZSA-N 0 3 444.373 4.109 50 10 biogenic IICAHN COc1cc(NC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc(OC)c1 ZINC000035597174 522696042 /nfs/dbraw/zinc/69/60/42/522696042.db2.gz AGRSDMHGTZFXJQ-DEOSSOPVSA-N 0 3 438.572 4.045 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000102708919 557367582 /nfs/dbraw/zinc/36/75/82/557367582.db2.gz OXOJCPIGDKKQKH-DSNGMDLFSA-N 0 3 441.531 4.421 50 10 IICAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010213984 569579065 /nfs/dbraw/zinc/57/90/65/569579065.db2.gz VRRWGIXZYYGJBR-GOSISDBHSA-N 0 3 428.330 4.120 50 10 IICAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213969 569579125 /nfs/dbraw/zinc/57/91/25/569579125.db2.gz VRRWGIXZYYGJBR-SFHVURJKSA-N 0 3 428.330 4.120 50 10 IICAHN COc1cc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)C)CC2)ccc1O ZINC000010214598 569579184 /nfs/dbraw/zinc/57/91/84/569579184.db2.gz KHAHZXJQBFAQDO-FQEVSTJZSA-N 0 3 437.540 4.153 50 10 IICAHN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(OC)c1 ZINC000009137888 536749260 /nfs/dbraw/zinc/74/92/60/536749260.db2.gz GEWKPLSWGWJUIO-XMMPIXPASA-N 0 3 437.584 4.043 50 10 IICAHN COc1cccc(O)c1CN1CCc2c(cc(Cc3ccccc3C)c(=O)n2CC2CC2)C1 ZINC000014531688 556420630 /nfs/dbraw/zinc/42/06/30/556420630.db2.gz JJSKRQHIZUODQH-UHFFFAOYSA-N 0 3 444.575 4.430 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000102711809 557373716 /nfs/dbraw/zinc/37/37/16/557373716.db2.gz MTHKDCZYNZGXGA-WXFUMESZSA-N 0 3 427.504 4.112 50 10 IICAHN CCCc1cc(=O)oc2c1ccc([O-])c2CN(CCOC)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729124 568903606 /nfs/dbraw/zinc/90/36/06/568903606.db2.gz DVXFOPIDPZWHRF-NZQKXSOJSA-N 0 3 442.600 4.164 50 10 biogenic IICAHN CCCc1cc(=O)oc2c1ccc([O-])c2CN(CCOC)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729124 568903608 /nfs/dbraw/zinc/90/36/08/568903608.db2.gz DVXFOPIDPZWHRF-NZQKXSOJSA-N 0 3 442.600 4.164 50 10 biogenic IICAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@H]34)C[C@H]2C)cc1 ZINC000252694794 569210977 /nfs/dbraw/zinc/21/09/77/569210977.db2.gz QCFMNECCTNFCRH-HOXSBREMSA-N 0 3 436.596 4.440 50 10 biogenic IICAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000036058301 521038780 /nfs/dbraw/zinc/03/87/80/521038780.db2.gz NKXRAMBQNGIYDP-FXSPECFOSA-N 0 3 444.487 4.232 50 10 IICAHN CN1CCCc2cc([C@@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCCC3)ccc21 ZINC000009137697 536397739 /nfs/dbraw/zinc/39/77/39/536397739.db2.gz FTLAQEARRVZMGR-XMMPIXPASA-N 0 3 445.563 4.132 50 10 IICAHN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c(OC)c1 ZINC000009137892 536742348 /nfs/dbraw/zinc/74/23/48/536742348.db2.gz GEWKPLSWGWJUIO-DEOSSOPVSA-N 0 3 437.584 4.043 50 10 IICAHN O=S(=O)(c1ccccc1)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2O)CC1 ZINC000034683911 555819452 /nfs/dbraw/zinc/81/94/52/555819452.db2.gz ANLISRYXQTUBAJ-UHFFFAOYSA-N 0 3 440.540 4.391 50 10 IICAHN Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1C)[C@@H]2c1ccc(N(C)C)cc1 ZINC000137680014 556697635 /nfs/dbraw/zinc/69/76/35/556697635.db2.gz HZKSZEJINJBVJV-ISJGIBHGSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3C)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000137680014 556697639 /nfs/dbraw/zinc/69/76/39/556697639.db2.gz HZKSZEJINJBVJV-ISJGIBHGSA-N 0 3 441.531 4.421 50 10 IICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000245326472 568915096 /nfs/dbraw/zinc/91/50/96/568915096.db2.gz KRWAHTYTUHKDKY-UBFVSLLYSA-N 0 3 441.531 4.366 50 10 IICAHN CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 ZINC000010214544 569579196 /nfs/dbraw/zinc/57/91/96/569579196.db2.gz QIXGUKNPPJHIPW-LJQANCHMSA-N 0 3 427.932 4.410 50 10 IICAHN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000034771400 555892669 /nfs/dbraw/zinc/89/26/69/555892669.db2.gz GDRSKIHXMKXIFJ-YZUZCNPQSA-N 0 3 434.879 4.487 50 10 IICAHN CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OCC ZINC000005098010 556634915 /nfs/dbraw/zinc/63/49/15/556634915.db2.gz FJEIEWPHQBKEMH-QFIPXVFZSA-N 0 3 425.573 4.117 50 10 IICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(OC(F)F)cc4)C3)CC2)cc1 ZINC000020327470 557007949 /nfs/dbraw/zinc/00/79/49/557007949.db2.gz XKKARMBGZSJNEY-OAQYLSRUSA-N 0 3 431.527 4.083 50 10 IICAHN COc1ccc(N2CCN(C(=O)CCN(C)Cc3ccc4cc(OC)ccc4c3)CC2)cc1 ZINC000023073886 557061535 /nfs/dbraw/zinc/06/15/35/557061535.db2.gz GQBYHEOQQFCVJP-UHFFFAOYSA-N 0 3 447.579 4.028 50 10 IICAHN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3Br)N3CCCC3)ccc21 ZINC000008963349 569491080 /nfs/dbraw/zinc/49/10/80/569491080.db2.gz QPTPNCHMVMSLND-OAQYLSRUSA-N 0 3 428.374 4.008 50 10 IICAHN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1OC ZINC000009137404 132226793 /nfs/dbraw/zinc/22/67/93/132226793.db2.gz LKEFXMKZFVYNLA-HSZRJFAPSA-N 0 3 437.584 4.043 50 10 IICAHN COc1ccc(CCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137453 132306367 /nfs/dbraw/zinc/30/63/67/132306367.db2.gz KPDZAKRATYVKFN-AREMUKBSSA-N 0 3 435.612 4.354 50 10 IICAHN COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc1Cn1cccn1 ZINC000020601533 524086657 /nfs/dbraw/zinc/08/66/57/524086657.db2.gz QKQVILYTDNXJBH-JOCHJYFZSA-N 0 3 431.515 4.432 50 10 IICAHN COc1cccc(N(C(=O)CC(C)C)C2CCN(Cc3cccc(OC)c3O)CC2)c1 ZINC000034683452 555818703 /nfs/dbraw/zinc/81/87/03/555818703.db2.gz RVWLKBQVXJKJCK-UHFFFAOYSA-N 0 3 426.557 4.453 50 10 IICAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794016 563022995 /nfs/dbraw/zinc/02/29/95/563022995.db2.gz SBTCWIIEIIEGOT-UHFFFAOYSA-N 0 3 447.457 4.465 50 10 IICAHN COc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1OC ZINC000035597225 568893363 /nfs/dbraw/zinc/89/33/63/568893363.db2.gz SXYRNPNPVMKYAQ-JOCHJYFZSA-N 0 3 438.572 4.045 50 10 IICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21 ZINC000016838224 569162806 /nfs/dbraw/zinc/16/28/06/569162806.db2.gz ITLMSURIFCNGNQ-QFIPXVFZSA-N 0 3 442.401 4.398 50 10 IICAHN CN1CCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21 ZINC000008963330 569491035 /nfs/dbraw/zinc/49/10/35/569491035.db2.gz ASDBARDWQZSWRB-NRFANRHFSA-N 0 3 428.374 4.008 50 10 IICAHN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035925679 521542487 /nfs/dbraw/zinc/54/24/87/521542487.db2.gz BXLYZCGRZZGRRU-UHFFFAOYSA-N 0 3 442.567 4.186 50 10 IICAHN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035925679 521542496 /nfs/dbraw/zinc/54/24/96/521542496.db2.gz BXLYZCGRZZGRRU-UHFFFAOYSA-N 0 3 442.567 4.186 50 10 IICAHN COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c([O-])c1 ZINC000011839892 556364312 /nfs/dbraw/zinc/36/43/12/556364312.db2.gz XKDAIHMHLNGHRH-FQEVSTJZSA-N 0 3 448.485 4.338 50 10 IICAHN COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCc3cccc(C(F)(F)F)c3)CC2)c([O-])c1 ZINC000011839890 556364369 /nfs/dbraw/zinc/36/43/69/556364369.db2.gz XKDAIHMHLNGHRH-HXUWFJFHSA-N 0 3 448.485 4.338 50 10 IICAHN CN(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N(C)C)cc1 ZINC000032593802 556407203 /nfs/dbraw/zinc/40/72/03/556407203.db2.gz LKGVKTUQXQMOJD-XMMPIXPASA-N 0 3 432.568 4.319 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000102711807 557373796 /nfs/dbraw/zinc/37/37/96/557373796.db2.gz MTHKDCZYNZGXGA-RBZQAINGSA-N 0 3 427.504 4.112 50 10 IICAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000137797266 568909148 /nfs/dbraw/zinc/90/91/48/568909148.db2.gz OBCHLMTVSZBEEC-FDFHNCONSA-N 0 3 434.879 4.405 50 10 IICAHN COc1ccc(Nc2cc(N3CCNCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002305765 132251631 /nfs/dbraw/zinc/25/16/31/132251631.db2.gz FYOKBIUDOSIEKB-UHFFFAOYSA-N 0 3 426.476 4.201 50 10 IICAHN CCN1CCN(Cn2cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c3ccccc32)CC1 ZINC000020566343 521690099 /nfs/dbraw/zinc/69/00/99/521690099.db2.gz VRZILHFLMAUKTG-JJIBRWJFSA-N 0 3 427.552 4.042 50 10 IICAHN COc1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1Cn1cccn1 ZINC000012581662 524084861 /nfs/dbraw/zinc/08/48/61/524084861.db2.gz CLMICEWLGAGSON-HXUWFJFHSA-N 0 3 433.581 4.308 50 10 IICAHN COc1ccc(CN[C@H]2CCCc3c2cnn3-c2ccccc2F)cc1Cn1cccn1 ZINC000020601534 524091715 /nfs/dbraw/zinc/09/17/15/524091715.db2.gz QKQVILYTDNXJBH-QFIPXVFZSA-N 0 3 431.515 4.432 50 10 IICAHN COc1ccc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1OC ZINC000035597227 524567321 /nfs/dbraw/zinc/56/73/21/524567321.db2.gz AUOJSKGOSDZAPM-JOCHJYFZSA-N 0 3 438.572 4.045 50 10 IICAHN O=C(Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)nc1)c1ccc(F)cc1F ZINC000034681914 555815693 /nfs/dbraw/zinc/81/56/93/555815693.db2.gz YUVRXXMSMFMEPA-UHFFFAOYSA-N 0 3 438.478 4.030 50 10 IICAHN O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3[O-])CC2)nc1)c1ccc(F)cc1F ZINC000034681914 555815695 /nfs/dbraw/zinc/81/56/95/555815695.db2.gz YUVRXXMSMFMEPA-UHFFFAOYSA-N 0 3 438.478 4.030 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000102708915 557367645 /nfs/dbraw/zinc/36/76/45/557367645.db2.gz OXOJCPIGDKKQKH-CCDWMCETSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 ZINC000102715625 557374958 /nfs/dbraw/zinc/37/49/58/557374958.db2.gz VVTKWUUSERNDRC-RBZQAINGSA-N 0 3 427.504 4.112 50 10 IICAHN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020069328 569333255 /nfs/dbraw/zinc/33/32/55/569333255.db2.gz GDRSKIHXMKXIFJ-ZFGGDYGUSA-N 0 3 434.879 4.487 50 10 IICAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214216 569579083 /nfs/dbraw/zinc/57/90/83/569579083.db2.gz MRMUVQJMZHDEMM-LJQANCHMSA-N 0 3 428.330 4.120 50 10 IICAHN CN(C)c1ccc(/C=C/CN2CCC3(CC[C@@H](CNC(=O)c4ccccc4)O3)CC2)cc1 ZINC000011786628 556353479 /nfs/dbraw/zinc/35/34/79/556353479.db2.gz VISLHQDOIJQNOT-NPJCXYKHSA-N 0 3 433.596 4.209 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102711931 557374110 /nfs/dbraw/zinc/37/41/10/557374110.db2.gz SUZLDVKKXHHIIA-KMDXXIMOSA-N 0 3 427.504 4.112 50 10 IICAHN CN1CCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3Cl)N3CCCC3)ccc21 ZINC000008963373 562966331 /nfs/dbraw/zinc/96/63/31/562966331.db2.gz LXIWXWLXDNMSQV-OAQYLSRUSA-N 0 3 448.394 4.318 50 10 IICAHN CCn1cc(CN2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)c2cc(OC)ccc21 ZINC000064669640 568943478 /nfs/dbraw/zinc/94/34/78/568943478.db2.gz WRQOSGRJKQOYMS-UHFFFAOYSA-N 0 3 448.611 4.264 50 10 IICAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCCCC3)ccc21 ZINC000013007757 569306446 /nfs/dbraw/zinc/30/64/46/569306446.db2.gz JYGNJJALEWHINN-JOCHJYFZSA-N 0 3 442.401 4.398 50 10 IICAHN COc1cc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(C(C)C)CC2)ccc1O ZINC000010214600 569579146 /nfs/dbraw/zinc/57/91/46/569579146.db2.gz KHAHZXJQBFAQDO-HXUWFJFHSA-N 0 3 437.540 4.153 50 10 IICAHN CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000009137377 132306392 /nfs/dbraw/zinc/30/63/92/132306392.db2.gz MHAJJVVCACWGRK-XMMPIXPASA-N 0 3 442.003 4.445 50 10 IICAHN COc1ccc(CCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137458 536828524 /nfs/dbraw/zinc/82/85/24/536828524.db2.gz KPDZAKRATYVKFN-SANMLTNESA-N 0 3 435.612 4.354 50 10 IICAHN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963049 569491067 /nfs/dbraw/zinc/49/10/67/569491067.db2.gz SNAJZQQOHZXOIA-NRFANRHFSA-N 0 3 438.959 4.328 50 10 IICAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)N3CCCC3)ccc21 ZINC000008963325 569491096 /nfs/dbraw/zinc/49/10/96/569491096.db2.gz GBTOURMXOCOPRY-OAQYLSRUSA-N 0 3 428.374 4.008 50 10 IICAHN CN(C)c1ccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4F)cn3)CC2)cc1 ZINC000034681719 555815001 /nfs/dbraw/zinc/81/50/01/555815001.db2.gz LPSKYSZWJZBXHZ-UHFFFAOYSA-N 0 3 447.558 4.251 50 10 IICAHN Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(N(C)C)cc4)CC3)nc2)c1 ZINC000034681860 555815628 /nfs/dbraw/zinc/81/56/28/555815628.db2.gz XRISWIFPFMOHRA-UHFFFAOYSA-N 0 3 443.595 4.421 50 10 IICAHN COc1ccc(N(C(=O)C(C)C)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1OC ZINC000034682857 555817552 /nfs/dbraw/zinc/81/75/52/555817552.db2.gz NJMXEFZJVGUFLG-UHFFFAOYSA-N 0 3 439.600 4.423 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102711939 557373981 /nfs/dbraw/zinc/37/39/81/557373981.db2.gz SUZLDVKKXHHIIA-TZRRMPRUSA-N 0 3 427.504 4.112 50 10 IICAHN COc1ccc2ccc([O-])c(C[NH+]3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000014317428 569158477 /nfs/dbraw/zinc/15/84/77/569158477.db2.gz QVPSYFRXTQYNNK-UHFFFAOYSA-N 0 3 433.504 4.420 50 10 IICAHN CN1CCCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000009137382 536397621 /nfs/dbraw/zinc/39/76/21/536397621.db2.gz MHAJJVVCACWGRK-DEOSSOPVSA-N 0 3 442.003 4.445 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000011907990 556374251 /nfs/dbraw/zinc/37/42/51/556374251.db2.gz HZKSZEJINJBVJV-DSNGMDLFSA-N 0 3 441.531 4.421 50 10 IICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000023374934 568614081 /nfs/dbraw/zinc/61/40/81/568614081.db2.gz DSLMRCXEXGHJEU-NRFANRHFSA-N 0 3 449.517 4.206 50 10 IICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000023374934 568614085 /nfs/dbraw/zinc/61/40/85/568614085.db2.gz DSLMRCXEXGHJEU-NRFANRHFSA-N 0 3 449.517 4.206 50 10 IICAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000095630005 568819030 /nfs/dbraw/zinc/81/90/30/568819030.db2.gz PHMDQFHXSRWGJF-ZLNRFVROSA-N 0 3 447.922 4.457 50 10 IICAHN COc1ccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1OC ZINC000035597178 524566707 /nfs/dbraw/zinc/56/67/07/524566707.db2.gz PAXITMLQLJPTLR-QFIPXVFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1cccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)c1OC ZINC000035597226 526191722 /nfs/dbraw/zinc/19/17/22/526191722.db2.gz SXYRNPNPVMKYAQ-QFIPXVFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1ccc(N(C(=O)CC(C)C)C2CCN(Cc3cccc(OC)c3O)CC2)cc1 ZINC000034683216 555818497 /nfs/dbraw/zinc/81/84/97/555818497.db2.gz KRUWMTOAYQOSOL-UHFFFAOYSA-N 0 3 426.557 4.453 50 10 IICAHN COc1ccc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c([O-])c1 ZINC000014973929 556467767 /nfs/dbraw/zinc/46/77/67/556467767.db2.gz GIDWWQBYSFETFF-UHFFFAOYSA-N 0 3 448.567 4.396 50 10 IICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000229977092 557834411 /nfs/dbraw/zinc/83/44/11/557834411.db2.gz KRWAHTYTUHKDKY-ISJGIBHGSA-N 0 3 441.531 4.366 50 10 IICAHN CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OCC ZINC000005098012 568802147 /nfs/dbraw/zinc/80/21/47/568802147.db2.gz FJEIEWPHQBKEMH-JOCHJYFZSA-N 0 3 425.573 4.117 50 10 IICAHN COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 ZINC000012463453 524737929 /nfs/dbraw/zinc/73/79/29/524737929.db2.gz DJOWZEUULNRNOH-UHFFFAOYSA-N 0 3 440.931 4.340 50 10 IICAHN COc1ccc([O-])c(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 ZINC000012463453 524737942 /nfs/dbraw/zinc/73/79/42/524737942.db2.gz DJOWZEUULNRNOH-UHFFFAOYSA-N 0 3 440.931 4.340 50 10 IICAHN CN(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N(C)C)cc1 ZINC000032593801 556407232 /nfs/dbraw/zinc/40/72/32/556407232.db2.gz LKGVKTUQXQMOJD-DEOSSOPVSA-N 0 3 432.568 4.319 50 10 IICAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@@H]43)C[C@@H]2C)cc1 ZINC000061997005 556767056 /nfs/dbraw/zinc/76/70/56/556767056.db2.gz QCFMNECCTNFCRH-JZBYRABOSA-N 0 3 436.596 4.440 50 10 biogenic IICAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102758870 568621596 /nfs/dbraw/zinc/62/15/96/568621596.db2.gz PWGSGXKGZUSYKQ-KMDXXIMOSA-N 0 3 444.487 4.232 50 10 IICAHN Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963050 569491044 /nfs/dbraw/zinc/49/10/44/569491044.db2.gz SNAJZQQOHZXOIA-OAQYLSRUSA-N 0 3 438.959 4.328 50 10 IICAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000245311322 569502642 /nfs/dbraw/zinc/50/26/42/569502642.db2.gz NKXRAMBQNGIYDP-UMFSSWHCSA-N 0 3 444.487 4.232 50 10 IICAHN CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000010214246 569579075 /nfs/dbraw/zinc/57/90/75/569579075.db2.gz PJBUCHFCRLAKOC-IBGZPJMESA-N 0 3 427.932 4.410 50 10 IICAHN COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012034365 556389181 /nfs/dbraw/zinc/38/91/81/556389181.db2.gz NHWYVNJPDRNWBR-VWLOTQADSA-N 0 3 447.623 4.256 50 10 IICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(OC(F)F)cc4)C3)CC2)cc1 ZINC000020327475 557008154 /nfs/dbraw/zinc/00/81/54/557008154.db2.gz XKKARMBGZSJNEY-NRFANRHFSA-N 0 3 431.527 4.083 50 10 IICAHN COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1OC ZINC000009137409 132226784 /nfs/dbraw/zinc/22/67/84/132226784.db2.gz LKEFXMKZFVYNLA-QHCPKHFHSA-N 0 3 437.584 4.043 50 10 IICAHN CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc(OCC)c2O)CC1 ZINC000012593664 520465306 /nfs/dbraw/zinc/46/53/06/520465306.db2.gz SESCWBOJVLPNPJ-UHFFFAOYSA-N 0 3 427.541 4.188 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000137844045 556698741 /nfs/dbraw/zinc/69/87/41/556698741.db2.gz SUZLDVKKXHHIIA-RBZQAINGSA-N 0 3 427.504 4.112 50 10 IICAHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c1 ZINC000226877801 557810140 /nfs/dbraw/zinc/81/01/40/557810140.db2.gz VVTKWUUSERNDRC-KMDXXIMOSA-N 0 3 427.504 4.112 50 10 IICAHN CC[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298035 569131823 /nfs/dbraw/zinc/13/18/23/569131823.db2.gz VHRZBYICHQVXJH-IBGZPJMESA-N 0 3 427.932 4.110 50 10 biogenic IICAHN CCN(CCO)CCNc1cc(N2CCC[C@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641212 132324235 /nfs/dbraw/zinc/32/42/35/132324235.db2.gz SZMZKEKREKRMBX-KRWDZBQOSA-N 0 3 448.567 4.002 50 10 IICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccccc4OC(F)F)C3)CC2)cc1 ZINC000020363753 557011955 /nfs/dbraw/zinc/01/19/55/557011955.db2.gz GJKZIFVJLLCSGX-OAQYLSRUSA-N 0 3 431.527 4.083 50 10 IICAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794022 563023007 /nfs/dbraw/zinc/02/30/07/563023007.db2.gz XDQRGNXJRAWSSL-UHFFFAOYSA-N 0 3 427.932 4.408 50 10 IICAHN Cc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298086 569131902 /nfs/dbraw/zinc/13/19/02/569131902.db2.gz IEYMMXJTHXCUSN-HXUWFJFHSA-N 0 3 428.374 4.409 50 10 biogenic IICAHN COc1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1Cn1cccn1 ZINC000012581670 524092464 /nfs/dbraw/zinc/09/24/64/524092464.db2.gz CLMICEWLGAGSON-FQEVSTJZSA-N 0 3 433.581 4.308 50 10 IICAHN COc1cccc([O-])c1C[NH+]1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1 ZINC000012306778 526213348 /nfs/dbraw/zinc/21/33/48/526213348.db2.gz NXMYXAJGGWJESB-UHFFFAOYSA-N 0 3 433.508 4.439 50 10 IICAHN CN1CCCc2cc([C@H](CNC(=O)c3cc4ccccc4oc3=O)N3CCCCC3)ccc21 ZINC000009137701 536397446 /nfs/dbraw/zinc/39/74/46/536397446.db2.gz FTLAQEARRVZMGR-DEOSSOPVSA-N 0 3 445.563 4.132 50 10 IICAHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 ZINC000102715628 557374881 /nfs/dbraw/zinc/37/48/81/557374881.db2.gz VVTKWUUSERNDRC-WXFUMESZSA-N 0 3 427.504 4.112 50 10 IICAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000002936532 562930791 /nfs/dbraw/zinc/93/07/91/562930791.db2.gz OWSVNVZVWGZFTP-FQEVSTJZSA-N 0 3 441.959 4.499 50 10 biogenic IICAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000018102842 568833514 /nfs/dbraw/zinc/83/35/14/568833514.db2.gz PHMDQFHXSRWGJF-ZRBLBEILSA-N 0 3 447.922 4.457 50 10 IICAHN CCN(CC)c1ccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000009849462 569571333 /nfs/dbraw/zinc/57/13/33/569571333.db2.gz HUGBRMNFSRJEPT-UHFFFAOYSA-N 0 3 448.655 4.089 50 10 IICAHN CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21 ZINC000010214546 569579135 /nfs/dbraw/zinc/57/91/35/569579135.db2.gz QIXGUKNPPJHIPW-IBGZPJMESA-N 0 3 427.932 4.410 50 10 IICAHN CN(C)c1ccc(/C=C/CN2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)cc1 ZINC000011786629 556353564 /nfs/dbraw/zinc/35/35/64/556353564.db2.gz VISLHQDOIJQNOT-ZHBSTKLQSA-N 0 3 433.596 4.209 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000136132598 556688510 /nfs/dbraw/zinc/68/85/10/556688510.db2.gz MTHKDCZYNZGXGA-KMDXXIMOSA-N 0 3 427.504 4.112 50 10 IICAHN Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000229958761 557834205 /nfs/dbraw/zinc/83/42/05/557834205.db2.gz OXOJCPIGDKKQKH-ISJGIBHGSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)c(C)c1 ZINC000229958761 557834206 /nfs/dbraw/zinc/83/42/06/557834206.db2.gz OXOJCPIGDKKQKH-ISJGIBHGSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229968112 557834507 /nfs/dbraw/zinc/83/45/07/557834507.db2.gz SUZLDVKKXHHIIA-WXFUMESZSA-N 0 3 427.504 4.112 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000229968112 557834509 /nfs/dbraw/zinc/83/45/09/557834509.db2.gz SUZLDVKKXHHIIA-WXFUMESZSA-N 0 3 427.504 4.112 50 10 IICAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000100726737 568838936 /nfs/dbraw/zinc/83/89/36/568838936.db2.gz PHMDQFHXSRWGJF-YTFSRNRJSA-N 0 3 447.922 4.457 50 10 IICAHN CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214215 569579088 /nfs/dbraw/zinc/57/90/88/569579088.db2.gz MRMUVQJMZHDEMM-IBGZPJMESA-N 0 3 428.330 4.120 50 10 IICAHN COc1cccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1OC ZINC000035597176 526191649 /nfs/dbraw/zinc/19/16/49/526191649.db2.gz QRADRYTYPAWHDN-QFIPXVFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137471 537131746 /nfs/dbraw/zinc/13/17/46/537131746.db2.gz WXSJZBALBWQGGV-JOCHJYFZSA-N 0 3 437.584 4.043 50 10 IICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102721929 557368822 /nfs/dbraw/zinc/36/88/22/557368822.db2.gz KRWAHTYTUHKDKY-CCDWMCETSA-N 0 3 441.531 4.366 50 10 IICAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245311668 568914510 /nfs/dbraw/zinc/91/45/10/568914510.db2.gz PWGSGXKGZUSYKQ-WXFUMESZSA-N 0 3 444.487 4.232 50 10 IICAHN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137477 537131106 /nfs/dbraw/zinc/13/11/06/537131106.db2.gz WXSJZBALBWQGGV-QFIPXVFZSA-N 0 3 437.584 4.043 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3C)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000011907989 556374350 /nfs/dbraw/zinc/37/43/50/556374350.db2.gz HZKSZEJINJBVJV-UBFVSLLYSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000229977627 557834498 /nfs/dbraw/zinc/83/44/98/557834498.db2.gz OBCHLMTVSZBEEC-BHDDXSALSA-N 0 3 434.879 4.405 50 10 IICAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000100726738 568838984 /nfs/dbraw/zinc/83/89/84/568838984.db2.gz PHMDQFHXSRWGJF-DNVJHFABSA-N 0 3 447.922 4.457 50 10 IICAHN Cc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298084 569131828 /nfs/dbraw/zinc/13/18/28/569131828.db2.gz IEYMMXJTHXCUSN-FQEVSTJZSA-N 0 3 428.374 4.409 50 10 biogenic IICAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000230031934 569418161 /nfs/dbraw/zinc/41/81/61/569418161.db2.gz PWGSGXKGZUSYKQ-RBZQAINGSA-N 0 3 444.487 4.232 50 10 IICAHN COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cncn1 ZINC000011879688 556371716 /nfs/dbraw/zinc/37/17/16/556371716.db2.gz CCQVJHHYTIKQTB-HSZRJFAPSA-N 0 3 442.567 4.305 50 10 IICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102721934 557368942 /nfs/dbraw/zinc/36/89/42/557368942.db2.gz KRWAHTYTUHKDKY-DSNGMDLFSA-N 0 3 441.531 4.366 50 10 IICAHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C1=O ZINC000102722815 557369216 /nfs/dbraw/zinc/36/92/16/557369216.db2.gz OBCHLMTVSZBEEC-BHIFYINESA-N 0 3 434.879 4.405 50 10 IICAHN Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1 ZINC000229968089 557834489 /nfs/dbraw/zinc/83/44/89/557834489.db2.gz MTHKDCZYNZGXGA-TZRRMPRUSA-N 0 3 427.504 4.112 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000229968089 557834492 /nfs/dbraw/zinc/83/44/92/557834492.db2.gz MTHKDCZYNZGXGA-TZRRMPRUSA-N 0 3 427.504 4.112 50 10 IICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000023374933 568614056 /nfs/dbraw/zinc/61/40/56/568614056.db2.gz DSLMRCXEXGHJEU-OAQYLSRUSA-N 0 3 449.517 4.206 50 10 IICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)c1 ZINC000023374933 568614060 /nfs/dbraw/zinc/61/40/60/568614060.db2.gz DSLMRCXEXGHJEU-OAQYLSRUSA-N 0 3 449.517 4.206 50 10 IICAHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000245311321 569502624 /nfs/dbraw/zinc/50/26/24/569502624.db2.gz NKXRAMBQNGIYDP-MVERNJQCSA-N 0 3 444.487 4.232 50 10 IICAHN COc1ccc(NC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1OC ZINC000035597228 524566984 /nfs/dbraw/zinc/56/69/84/524566984.db2.gz AUOJSKGOSDZAPM-QFIPXVFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1OC ZINC000035597175 526191254 /nfs/dbraw/zinc/19/12/54/526191254.db2.gz QRADRYTYPAWHDN-JOCHJYFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1ccc(-c2nc(CN3CC[NH+](Cc4c([O-])ccc5ccncc54)CC3)cs2)cc1 ZINC000023612919 557101119 /nfs/dbraw/zinc/10/11/19/557101119.db2.gz NOVQBBHCPOIEPQ-UHFFFAOYSA-N 0 3 446.576 4.390 50 10 IICAHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c1 ZINC000229969847 557834450 /nfs/dbraw/zinc/83/44/50/557834450.db2.gz VVTKWUUSERNDRC-TZRRMPRUSA-N 0 3 427.504 4.112 50 10 IICAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(Br)c3)N3CCCC3)ccc21 ZINC000008963326 569491071 /nfs/dbraw/zinc/49/10/71/569491071.db2.gz GBTOURMXOCOPRY-NRFANRHFSA-N 0 3 428.374 4.008 50 10 IICAHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000137680111 556698069 /nfs/dbraw/zinc/69/80/69/556698069.db2.gz HZKSZEJINJBVJV-CCDWMCETSA-N 0 3 441.531 4.421 50 10 IICAHN COc1cc(NC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc(OC)c1 ZINC000035597173 522696671 /nfs/dbraw/zinc/69/66/71/522696671.db2.gz AGRSDMHGTZFXJQ-XMMPIXPASA-N 0 3 438.572 4.045 50 10 IICAHN COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000012034368 556389247 /nfs/dbraw/zinc/38/92/47/556389247.db2.gz NHWYVNJPDRNWBR-RUZDIDTESA-N 0 3 447.623 4.256 50 10 IICAHN C[C@]12C(=O)N(c3ccc(Cl)cc3)C(=O)C1ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103561156 557438967 /nfs/dbraw/zinc/43/89/67/557438967.db2.gz GDRSKIHXMKXIFJ-AWRGLXIESA-N 0 3 434.879 4.487 50 10 IICAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)N2CCCCC2)cc1 ZINC000004301893 562943071 /nfs/dbraw/zinc/94/30/71/562943071.db2.gz QMTLNFNTCKJVJE-DMDYGQEQSA-N 0 3 427.633 4.213 50 10 IICAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)N2CCCCC2)cc1 ZINC000006576857 562947309 /nfs/dbraw/zinc/94/73/09/562947309.db2.gz QMTLNFNTCKJVJE-SKBVVQJISA-N 0 3 427.633 4.213 50 10 IICAHN CCN(CCO)CCNc1cc(N2CCC[C@@H](C)C2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020322093 569360241 /nfs/dbraw/zinc/36/02/41/569360241.db2.gz SZMZKEKREKRMBX-QGZVFWFLSA-N 0 3 448.567 4.002 50 10 IICAHN O=C(CC1(c2ccccc2)C(=O)c2ccccc2C1=O)OC[C@@H]1CCCN2CCCC[C@H]12 ZINC000008917977 569486189 /nfs/dbraw/zinc/48/61/89/569486189.db2.gz BMCUFBYPLYBZRH-WMZHIEFXSA-N 0 3 431.532 4.201 50 10 biogenic IICAHN CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000010214250 569579071 /nfs/dbraw/zinc/57/90/71/569579071.db2.gz PJBUCHFCRLAKOC-LJQANCHMSA-N 0 3 427.932 4.410 50 10 IICAHN COc1ccc2ccc([O-])c(C[NH+]3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000012681629 525647610 /nfs/dbraw/zinc/64/76/10/525647610.db2.gz ZQZCUKYCPOKHOU-UHFFFAOYSA-N 0 3 434.492 4.133 50 10 IICAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@H]34)C[C@@H]2C)cc1 ZINC000105369080 557496174 /nfs/dbraw/zinc/49/61/74/557496174.db2.gz QCFMNECCTNFCRH-OONXPTISSA-N 0 3 436.596 4.440 50 10 biogenic IICAHN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCN(C)CC4)c32)cc1Cl ZINC000019794014 563022960 /nfs/dbraw/zinc/02/29/60/563022960.db2.gz NBCVZKRGGNFLRF-UHFFFAOYSA-N 0 3 443.931 4.109 50 10 IICAHN CC[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298037 569131832 /nfs/dbraw/zinc/13/18/32/569131832.db2.gz VHRZBYICHQVXJH-LJQANCHMSA-N 0 3 427.932 4.110 50 10 biogenic IICAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCC1 ZINC000019794044 569329423 /nfs/dbraw/zinc/32/94/23/569329423.db2.gz SHZVTFMFLSTVAW-UHFFFAOYSA-N 0 3 447.579 4.437 50 10 IICAHN CN1CCc2cc([C@@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21 ZINC000008963329 569491110 /nfs/dbraw/zinc/49/11/10/569491110.db2.gz ASDBARDWQZSWRB-OAQYLSRUSA-N 0 3 428.374 4.008 50 10 IICAHN COc1ccc(NC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1OC ZINC000035597177 524566538 /nfs/dbraw/zinc/56/65/38/524566538.db2.gz PAXITMLQLJPTLR-JOCHJYFZSA-N 0 3 438.572 4.045 50 10 IICAHN COc1ccc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CC2)cc1 ZINC000016156554 556586045 /nfs/dbraw/zinc/58/60/45/556586045.db2.gz JXRLHXUKFHRASA-UHFFFAOYSA-N 0 3 441.575 4.216 50 10 IICAHN COCCN(Cc1cc(Cl)ccc1[O-])C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000055226029 556738258 /nfs/dbraw/zinc/73/82/58/556738258.db2.gz HETLCHMGAYZBGZ-IBGZPJMESA-N 0 3 429.004 4.373 50 10 IICAHN COCCN(Cc1cc(Cl)ccc1[O-])C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000055226029 556738260 /nfs/dbraw/zinc/73/82/60/556738260.db2.gz HETLCHMGAYZBGZ-IBGZPJMESA-N 0 3 429.004 4.373 50 10 IICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccccc4OC(F)F)C3)CC2)cc1 ZINC000020363755 557011949 /nfs/dbraw/zinc/01/19/49/557011949.db2.gz GJKZIFVJLLCSGX-NRFANRHFSA-N 0 3 431.527 4.083 50 10 IICAHN CCN(CC)CCC[NH2+][C@@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090861 557244522 /nfs/dbraw/zinc/24/45/22/557244522.db2.gz UQAQOSKGRVRIAS-UMQBKLLPSA-N 0 3 425.533 4.205 50 10 IICAHN CN(C)c1ccc(CNC(=O)C2CCN(Cc3cn(C)c4ccc(Cl)cc34)CC2)cc1 ZINC000065060096 569095735 /nfs/dbraw/zinc/09/57/35/569095735.db2.gz QXIILDYQMDMTMC-UHFFFAOYSA-N 0 3 439.003 4.426 50 10 IICAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21 ZINC000016838222 569162801 /nfs/dbraw/zinc/16/28/01/569162801.db2.gz ITLMSURIFCNGNQ-JOCHJYFZSA-N 0 3 442.401 4.398 50 10 IICAHN CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3)N3CCCC3)ccc21 ZINC000016838196 563021054 /nfs/dbraw/zinc/02/10/54/563021054.db2.gz AXHJCXZEFQMSCR-HSZRJFAPSA-N 0 3 427.976 4.055 50 10 IICAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(Br)c3)N3CCCCC3)ccc21 ZINC000013007759 569306500 /nfs/dbraw/zinc/30/65/00/569306500.db2.gz JYGNJJALEWHINN-QFIPXVFZSA-N 0 3 442.401 4.398 50 10 IICAHN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000016838212 524198044 /nfs/dbraw/zinc/19/80/44/524198044.db2.gz TUZPWMPFLQSORD-QFIPXVFZSA-N 0 3 427.976 4.298 50 10 IICAHN Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)c(C)c1 ZINC000137735339 556698009 /nfs/dbraw/zinc/69/80/09/556698009.db2.gz OXOJCPIGDKKQKH-UBFVSLLYSA-N 0 3 441.531 4.421 50 10 IICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)c(C)c1 ZINC000137735339 556698012 /nfs/dbraw/zinc/69/80/12/556698012.db2.gz OXOJCPIGDKKQKH-UBFVSLLYSA-N 0 3 441.531 4.421 50 10 IICAHN CN1CCCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3)N3CCCC3)ccc21 ZINC000016838199 563020987 /nfs/dbraw/zinc/02/09/87/563020987.db2.gz AXHJCXZEFQMSCR-QHCPKHFHSA-N 0 3 427.976 4.055 50 10 IICAHN CN1CCc2cc([C@H](CNC(=O)c3ccccc3Br)N3CCCC3)ccc21 ZINC000008963350 569491051 /nfs/dbraw/zinc/49/10/51/569491051.db2.gz QPTPNCHMVMSLND-NRFANRHFSA-N 0 3 428.374 4.008 50 10 IICAHN