smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137333 204300292 /nfs/dbraw/zinc/30/02/92/204300292.db2.gz WBEHQHXJGUQMLM-DEOSSOPVSA-N 0 3 391.559 4.334 50 10 GICAHN Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CN1CCC(O)CC1 ZINC000071767097 205294760 /nfs/dbraw/zinc/29/47/60/205294760.db2.gz STGDFFSIFZPUNU-UHFFFAOYSA-N 0 3 383.879 4.294 50 10 GICAHN COc1ccc(N2CCN([C@@H](C)Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000000756593 524431091 /nfs/dbraw/zinc/43/10/91/524431091.db2.gz HRPCHJFRBJHTJU-INIZCTEOSA-N 0 3 378.438 4.467 50 10 GICAHN O=C(NCc1ccco1)c1ccc([C@H]2CCCN2Cc2ccccc2O)s1 ZINC000019795140 570219835 /nfs/dbraw/zinc/21/98/35/570219835.db2.gz XBOOBTDCWWKXRD-QGZVFWFLSA-N 0 3 382.485 4.314 50 10 GICAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1C ZINC000016838230 570912438 /nfs/dbraw/zinc/91/24/38/570912438.db2.gz IGVUZKAROBOMDC-XMMPIXPASA-N 0 3 391.559 4.253 50 10 GICAHN CN1CCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000013007673 818200176 /nfs/dbraw/zinc/20/01/76/818200176.db2.gz WACJVAOQWCWOSS-JOCHJYFZSA-N 0 3 397.950 4.289 50 10 GICAHN CN(C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1 ZINC000006782001 204204313 /nfs/dbraw/zinc/20/43/13/204204313.db2.gz ZNFHMZIMOQNAPW-UHFFFAOYSA-N 0 3 387.527 4.315 50 10 aggregator GICAHN CCC(=O)N(c1cccc(C)c1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034683015 570300540 /nfs/dbraw/zinc/30/05/40/570300540.db2.gz IBJXDARKFHEEPL-UHFFFAOYSA-N 0 3 379.548 4.469 50 10 GICAHN COc1cc(OC)c(C2=CCN(Cc3cc4c(cc3O)CCC4)CC2)c(OC)c1 ZINC000032869452 570864437 /nfs/dbraw/zinc/86/44/37/570864437.db2.gz ULTSNPHURZRVGZ-UHFFFAOYSA-N 0 3 395.499 4.196 50 10 GICAHN COc1cccc(O)c1CN[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 ZINC000012703242 818176997 /nfs/dbraw/zinc/17/69/97/818176997.db2.gz WKBAZECVZVTPGC-LJQANCHMSA-N 0 3 377.488 4.390 50 10 GICAHN COc1cccc([O-])c1C[NH2+][C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 ZINC000012703242 818177002 /nfs/dbraw/zinc/17/70/02/818177002.db2.gz WKBAZECVZVTPGC-LJQANCHMSA-N 0 3 377.488 4.390 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccccc3)N3CCCCC3)ccc21 ZINC000009137934 204299288 /nfs/dbraw/zinc/29/92/88/204299288.db2.gz QLINHHYOWIYLDX-QHCPKHFHSA-N 0 3 377.532 4.026 50 10 GICAHN [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH2+]CC2)N1 ZINC000065297981 205228157 /nfs/dbraw/zinc/22/81/57/205228157.db2.gz UKTQMGHIMCSRAK-SFHVURJKSA-N 0 3 390.314 4.302 50 10 GICAHN Cc1ccc(O)c(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)c1 ZINC000010214061 221098939 /nfs/dbraw/zinc/09/89/39/221098939.db2.gz POGDTNJWGCRLGN-IBGZPJMESA-N 0 3 397.906 4.319 50 10 GICAHN O=C(NCc1ccco1)c1ccc([C@@H]2CCCN2Cc2ccccc2O)s1 ZINC000019795141 570219852 /nfs/dbraw/zinc/21/98/52/570219852.db2.gz XBOOBTDCWWKXRD-KRWDZBQOSA-N 0 3 382.485 4.314 50 10 GICAHN O=C1CCCN1c1ccc(CNCc2ccc(N3CCCCCC3)cc2)cc1 ZINC000024754389 570391675 /nfs/dbraw/zinc/39/16/75/570391675.db2.gz UUKBBAKKDSZJEK-UHFFFAOYSA-N 0 3 377.532 4.484 50 10 GICAHN CCOC(=O)[C@@H]1CCC[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000003336856 817438784 /nfs/dbraw/zinc/43/87/84/817438784.db2.gz JJBBFGQVUKCGPB-CQSZACIVSA-N 0 3 392.293 4.083 50 10 GICAHN CCOC(=O)[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000003336856 817438790 /nfs/dbraw/zinc/43/87/90/817438790.db2.gz JJBBFGQVUKCGPB-CQSZACIVSA-N 0 3 392.293 4.083 50 10 GICAHN CCN(CC)c1ccc(CN2CCC(C(=O)NCCc3ccccc3)CC2)cc1 ZINC000009096548 204297818 /nfs/dbraw/zinc/29/78/18/204297818.db2.gz ROSLKXNISSZYAY-UHFFFAOYSA-N 0 3 393.575 4.104 50 10 GICAHN O=C(NC[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)C1(c2ccc(Cl)cc2)CC1 ZINC000011815166 221127949 /nfs/dbraw/zinc/12/79/49/221127949.db2.gz ONQKFNUCNPUCEH-QGZVFWFLSA-N 0 3 398.934 4.106 50 10 GICAHN O=C(NC[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1)C1(c2ccc(Cl)cc2)CC1 ZINC000011815166 221127952 /nfs/dbraw/zinc/12/79/52/221127952.db2.gz ONQKFNUCNPUCEH-QGZVFWFLSA-N 0 3 398.934 4.106 50 10 GICAHN CCOc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O ZINC000059830630 136155841 /nfs/dbraw/zinc/15/58/41/136155841.db2.gz SQTJIBYSLXPHIU-UHFFFAOYSA-N 0 3 380.410 4.132 50 10 GICAHN OC1CCN(c2ccc(CNCc3cccc(OC4CCCC4)c3)cc2F)CC1 ZINC000058055705 527516943 /nfs/dbraw/zinc/51/69/43/527516943.db2.gz ZXRKOMNBHBLGPE-UHFFFAOYSA-N 0 3 398.522 4.398 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C)c2)C1 ZINC000023129281 570345428 /nfs/dbraw/zinc/34/54/28/570345428.db2.gz WCEOZVIWMDBXSM-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C)c2)C1 ZINC000023129281 570345432 /nfs/dbraw/zinc/34/54/32/570345432.db2.gz WCEOZVIWMDBXSM-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccccc3C)C2)c1[O-] ZINC000014998863 570870888 /nfs/dbraw/zinc/87/08/88/570870888.db2.gz QOBNKXUNEVORAN-QGZVFWFLSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccccc3C)C2)c1[O-] ZINC000014998863 570870892 /nfs/dbraw/zinc/87/08/92/570870892.db2.gz QOBNKXUNEVORAN-QGZVFWFLSA-N 0 3 377.488 4.479 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c([O-])c1 ZINC000015079988 570879488 /nfs/dbraw/zinc/87/94/88/570879488.db2.gz DLMKCZLQNXUSMD-GOSISDBHSA-N 0 3 383.488 4.121 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c([O-])c1 ZINC000015079988 570879492 /nfs/dbraw/zinc/87/94/92/570879492.db2.gz DLMKCZLQNXUSMD-GOSISDBHSA-N 0 3 383.488 4.121 50 10 GICAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1C ZINC000016838232 570912414 /nfs/dbraw/zinc/91/24/14/570912414.db2.gz IGVUZKAROBOMDC-DEOSSOPVSA-N 0 3 391.559 4.253 50 10 GICAHN CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2Cl)N2CCCC2)cc1 ZINC000005097972 204111564 /nfs/dbraw/zinc/11/15/64/204111564.db2.gz JPWVLVHRHASHAI-LJQANCHMSA-N 0 3 389.902 4.112 50 10 GICAHN CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213941 221098932 /nfs/dbraw/zinc/09/89/32/221098932.db2.gz OOAGJSCROSWCHQ-SFHVURJKSA-N 0 3 383.879 4.011 50 10 GICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1 ZINC000020209667 570247918 /nfs/dbraw/zinc/24/79/18/570247918.db2.gz YDHZMCLGIIYZFT-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1 ZINC000020209667 570247920 /nfs/dbraw/zinc/24/79/20/570247920.db2.gz YDHZMCLGIIYZFT-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)N3CCCC3)ccc21 ZINC000016838228 818483786 /nfs/dbraw/zinc/48/37/86/818483786.db2.gz LPPCPGZBZVWTFB-QFIPXVFZSA-N 0 3 397.950 4.289 50 10 GICAHN CCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000022418415 818803929 /nfs/dbraw/zinc/80/39/29/818803929.db2.gz YQHPFPBNDFESQF-OAQYLSRUSA-N 0 3 396.535 4.110 50 10 GICAHN CN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(Cl)ccc3O)=NN12 ZINC000010214098 204331034 /nfs/dbraw/zinc/33/10/34/204331034.db2.gz IWFACBCYJJVIQM-GOSISDBHSA-N 0 3 383.879 4.011 50 10 GICAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3)N3CCCCC3)ccc21 ZINC000009137932 204299649 /nfs/dbraw/zinc/29/96/49/204299649.db2.gz QLINHHYOWIYLDX-HSZRJFAPSA-N 0 3 377.532 4.026 50 10 GICAHN COc1ccc(C[NH2+]Cc2cc(-c3cc(OC)ccc3OC)ccc2[O-])cc1 ZINC000012031264 204367352 /nfs/dbraw/zinc/36/73/52/204367352.db2.gz KHJVBSLDFJNPAQ-UHFFFAOYSA-N 0 3 379.456 4.375 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c([O-])c1 ZINC000042628384 205080937 /nfs/dbraw/zinc/08/09/37/205080937.db2.gz XFDNDASNWQONQZ-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c([O-])c1 ZINC000042628384 205080939 /nfs/dbraw/zinc/08/09/39/205080939.db2.gz XFDNDASNWQONQZ-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cc([C@H](C)NCc2ccc(N3CCOCC3)cc2)ccc1OC(C)C ZINC000048710131 570253637 /nfs/dbraw/zinc/25/36/37/570253637.db2.gz DXBFMXKSKFXUKN-SFHVURJKSA-N 0 3 384.520 4.170 50 10 GICAHN COc1cccc(CN2CCC(N(C(=O)CC(C)C)c3ccccc3)CC2)c1O ZINC000034683484 570300998 /nfs/dbraw/zinc/30/09/98/570300998.db2.gz NEQQSJCQSUSUPM-UHFFFAOYSA-N 0 3 396.531 4.445 50 10 GICAHN CCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2cccc(OC)c2O)CC1 ZINC000034683314 570301064 /nfs/dbraw/zinc/30/10/64/570301064.db2.gz OMWVZZISZDGXMI-UHFFFAOYSA-N 0 3 382.504 4.117 50 10 GICAHN C[C@@H]1C[C@@H](C)C[NH+](C2CCN(Cc3cc(Br)ccc3[O-])CC2)C1 ZINC000002734633 570512022 /nfs/dbraw/zinc/51/20/22/570512022.db2.gz YDICPMBHHWNYNB-HUUCEWRRSA-N 0 3 381.358 4.097 50 10 GICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc(Cl)c4)C3)CC2)cc1 ZINC000019595697 571021130 /nfs/dbraw/zinc/02/11/30/571021130.db2.gz RNXRAHGYDSVEBT-JOCHJYFZSA-N 0 3 399.966 4.135 50 10 GICAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000003358343 204001796 /nfs/dbraw/zinc/00/17/96/204001796.db2.gz RBOYTLWGWGCJMB-UHFFFAOYSA-N 0 3 398.304 4.025 50 10 GICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1 ZINC000012314003 204395500 /nfs/dbraw/zinc/39/55/00/204395500.db2.gz IFHGWEIKJKEKSU-SFHVURJKSA-N 0 3 383.488 4.283 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1[O-] ZINC000043004853 570624988 /nfs/dbraw/zinc/62/49/88/570624988.db2.gz YMRMUTGUPDBWHH-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1[O-] ZINC000043004853 570624993 /nfs/dbraw/zinc/62/49/93/570624993.db2.gz YMRMUTGUPDBWHH-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000012571645 570681511 /nfs/dbraw/zinc/68/15/11/570681511.db2.gz RSBRFRXMPZNXRT-UHFFFAOYSA-N 0 3 387.907 4.434 50 10 GICAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1C ZINC000013007769 818199961 /nfs/dbraw/zinc/19/99/61/818199961.db2.gz QEFWROGRDXNLPI-DEOSSOPVSA-N 0 3 391.559 4.253 50 10 GICAHN CN(C)CCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006737847 204197122 /nfs/dbraw/zinc/19/71/22/204197122.db2.gz YGAFGLZTBCGDAH-UHFFFAOYSA-N 0 3 390.487 4.003 50 10 GICAHN Cc1c([O-])c(C[NH2+]C2CC(C)(C)NC(C)(C)C2)cc2c3c(c(=O)oc12)CCCC3 ZINC000008739105 204287296 /nfs/dbraw/zinc/28/72/96/204287296.db2.gz FHXFITSWCPTFAO-UHFFFAOYSA-N 0 3 398.547 4.085 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)Nc3cccs3)N3CCCC3)ccc21 ZINC000036705360 204325035 /nfs/dbraw/zinc/32/50/35/204325035.db2.gz HSTIWLOGMNLBDJ-IBGZPJMESA-N 0 3 384.549 4.089 50 10 GICAHN CC(C)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214199 204331759 /nfs/dbraw/zinc/33/17/59/204331759.db2.gz PRPHLCHWMGPFBC-NRFANRHFSA-N 0 3 377.488 4.136 50 10 GICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)c1 ZINC000012314002 204396016 /nfs/dbraw/zinc/39/60/16/204396016.db2.gz IFHGWEIKJKEKSU-GOSISDBHSA-N 0 3 383.488 4.283 50 10 GICAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000027505697 570435033 /nfs/dbraw/zinc/43/50/33/570435033.db2.gz PTDLOIPUUNLIRU-UHFFFAOYSA-N 0 3 387.405 4.281 50 10 GICAHN [O-]c1cc2c(cc1C[N@@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCC2 ZINC000032784162 570809064 /nfs/dbraw/zinc/80/90/64/570809064.db2.gz JWOAOXBODXTWCO-UHFFFAOYSA-N 0 3 391.437 4.007 50 10 GICAHN [O-]c1cc2c(cc1C[N@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)CCC2 ZINC000032784162 570809066 /nfs/dbraw/zinc/80/90/66/570809066.db2.gz JWOAOXBODXTWCO-UHFFFAOYSA-N 0 3 391.437 4.007 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)N3CCCC3)ccc21 ZINC000016838194 207078375 /nfs/dbraw/zinc/07/83/75/207078375.db2.gz DMIFBVOJZLHIOS-QFIPXVFZSA-N 0 3 397.950 4.289 50 10 GICAHN CCc1ccc(CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000023374965 207276611 /nfs/dbraw/zinc/27/66/11/207276611.db2.gz IUGXVXFQTKEWPQ-XMMPIXPASA-N 0 3 393.575 4.044 50 10 GICAHN O=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000027504681 207326072 /nfs/dbraw/zinc/32/60/72/207326072.db2.gz VRUMXTRPGUESNH-UHFFFAOYSA-N 0 3 397.862 4.429 50 10 GICAHN Cc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1F ZINC000034683629 570301360 /nfs/dbraw/zinc/30/13/60/570301360.db2.gz AVYROAQFONSCBI-UHFFFAOYSA-N 0 3 384.495 4.493 50 10 GICAHN CCOC(=O)C1(CCOc2ccccc2)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000012507418 570675174 /nfs/dbraw/zinc/67/51/74/570675174.db2.gz FOUOFMYAOVNFBC-UHFFFAOYSA-N 0 3 383.488 4.007 50 10 GICAHN COc1ccccc1C(=O)N1c2cc(C[NH+](C)C)c([O-])cc2[C@@H](C)CC1(C)C ZINC000070666542 206281978 /nfs/dbraw/zinc/28/19/78/206281978.db2.gz MSDOWGCJYXQEGG-HNNXBMFYSA-N 0 3 382.504 4.395 50 10 GICAHN COc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000006949931 206696848 /nfs/dbraw/zinc/69/68/48/206696848.db2.gz SSLPVYTVCVFETK-JOCHJYFZSA-N 0 3 393.531 4.125 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cc(F)ccc2F)C1 ZINC000019883997 207168857 /nfs/dbraw/zinc/16/88/57/207168857.db2.gz USFDIEFKOZMNLZ-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cc(F)ccc2F)C1 ZINC000019883997 207168861 /nfs/dbraw/zinc/16/88/61/207168861.db2.gz USFDIEFKOZMNLZ-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1[O-] ZINC000020913929 207219961 /nfs/dbraw/zinc/21/99/61/207219961.db2.gz SAXLFVBYSWLVEW-MRXNPFEDSA-N 0 3 381.451 4.310 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1[O-] ZINC000020913929 207219966 /nfs/dbraw/zinc/21/99/66/207219966.db2.gz SAXLFVBYSWLVEW-MRXNPFEDSA-N 0 3 381.451 4.310 50 10 GICAHN Cn1c(SCc2ccccc2)nnc1[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000020917149 207220094 /nfs/dbraw/zinc/22/00/94/207220094.db2.gz CAVSDUXJWACSPD-IBGZPJMESA-N 0 3 394.544 4.193 50 10 GICAHN Cn1c(SCc2ccccc2)nnc1[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000020917149 207220098 /nfs/dbraw/zinc/22/00/98/207220098.db2.gz CAVSDUXJWACSPD-IBGZPJMESA-N 0 3 394.544 4.193 50 10 GICAHN Cc1cc2c(n1-c1ccc(C(=O)NCCN3CCCCCC3)cc1)CCCC2 ZINC000009153304 221072426 /nfs/dbraw/zinc/07/24/26/221072426.db2.gz HVTDGQISRKIZQZ-UHFFFAOYSA-N 0 3 379.548 4.270 50 10 GICAHN CN(C)c1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCC2)cc1 ZINC000005098124 570417377 /nfs/dbraw/zinc/41/73/77/570417377.db2.gz RCTDCXUVCRAPQL-HPIWNNMISA-N 0 3 395.591 4.222 50 10 GICAHN CCOc1cccc(CN2CCC[C@@H](C(=O)c3cc(F)ccc3OC)C2)c1O ZINC000012573243 570681897 /nfs/dbraw/zinc/68/18/97/570681897.db2.gz SCXFMSMUQOAPRB-OAHLLOKOSA-N 0 3 387.451 4.034 50 10 GICAHN COc1cc2c(cc1OC)C[N@H+](Cc1cc(-c3cccnc3)ccc1[O-])CC2 ZINC000015069855 570877026 /nfs/dbraw/zinc/87/70/26/570877026.db2.gz QTYKUEWUKVPFAB-UHFFFAOYSA-N 0 3 376.456 4.030 50 10 GICAHN COc1cc2c(cc1OC)C[N@@H+](Cc1cc(-c3cccnc3)ccc1[O-])CC2 ZINC000015069855 570877028 /nfs/dbraw/zinc/87/70/28/570877028.db2.gz QTYKUEWUKVPFAB-UHFFFAOYSA-N 0 3 376.456 4.030 50 10 GICAHN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3Cl)N3CCCCC3)ccc21 ZINC000013007762 818200129 /nfs/dbraw/zinc/20/01/29/818200129.db2.gz QTVMSGQIXVNSPY-JOCHJYFZSA-N 0 3 397.950 4.289 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+](C)C[C@@H](O)c3ccccc3)c2)c1 ZINC000020452460 818622022 /nfs/dbraw/zinc/62/20/22/818622022.db2.gz YBUHBNCQKWAIJO-HSZRJFAPSA-N 0 3 393.483 4.242 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+](C)C[C@@H](O)c3ccccc3)c2)c1 ZINC000020452460 818622029 /nfs/dbraw/zinc/62/20/29/818622029.db2.gz YBUHBNCQKWAIJO-HSZRJFAPSA-N 0 3 393.483 4.242 50 10 GICAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137950 206306029 /nfs/dbraw/zinc/30/60/29/206306029.db2.gz GQPQTZPGNVOOTB-XMMPIXPASA-N 0 3 391.559 4.334 50 10 GICAHN CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213911 206374177 /nfs/dbraw/zinc/37/41/77/206374177.db2.gz JMLYQOXJKVPBOF-FQEVSTJZSA-N 0 3 377.488 4.138 50 10 GICAHN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097928 570417127 /nfs/dbraw/zinc/41/71/27/570417127.db2.gz MJNXTWQJIPBVPX-HSZRJFAPSA-N 0 3 395.547 4.107 50 10 GICAHN C[C@H]1C[C@H](C)C[NH+](C2CCN(Cc3cc(Br)ccc3[O-])CC2)C1 ZINC000002734634 570512105 /nfs/dbraw/zinc/51/21/05/570512105.db2.gz YDICPMBHHWNYNB-GJZGRUSLSA-N 0 3 381.358 4.097 50 10 GICAHN CCOc1ccc(C2=NC3(CC[NH+](CC)CC3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000065297896 570787532 /nfs/dbraw/zinc/78/75/32/570787532.db2.gz DVCKEFBMHFDKBQ-QFIPXVFZSA-N 0 3 393.531 4.127 50 10 GICAHN CCOc1ccc2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3c(N)c2c1 ZINC000005953744 817631619 /nfs/dbraw/zinc/63/16/19/817631619.db2.gz VZTDKBJSFMUWHG-UHFFFAOYSA-N 0 3 383.407 4.170 50 10 GICAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)N3CCCCC3)ccc21 ZINC000013007764 818200004 /nfs/dbraw/zinc/20/00/04/818200004.db2.gz QLIDKIKRCDRKSB-JOCHJYFZSA-N 0 3 397.950 4.289 50 10 GICAHN CCn1cc(Br)c(C(=O)[N-]c2ccccc2[N+](=O)NC(C)(C)C)n1 ZINC000225429006 206258308 /nfs/dbraw/zinc/25/83/08/206258308.db2.gz YJYTXGJSWSTELW-UHFFFAOYSA-O 0 3 395.281 4.202 50 10 GICAHN CN1CCCc2cc([C@@H](CNC(=O)Cc3cccs3)N3CCCCC3)ccc21 ZINC000009137559 206307386 /nfs/dbraw/zinc/30/73/86/206307386.db2.gz XDKFDAGBBZDWGD-JOCHJYFZSA-N 0 3 397.588 4.016 50 10 GICAHN COc1ccc(CN2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1F ZINC000022801290 207261655 /nfs/dbraw/zinc/26/16/55/207261655.db2.gz UYLUOHPWEJNTRV-UHFFFAOYSA-N 0 3 380.463 4.011 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042881850 570623640 /nfs/dbraw/zinc/62/36/40/570623640.db2.gz SWZLORILIDLIER-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042881850 570623646 /nfs/dbraw/zinc/62/36/46/570623646.db2.gz SWZLORILIDLIER-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN CCN(CC)c1ccc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1 ZINC000004412077 570746545 /nfs/dbraw/zinc/74/65/45/570746545.db2.gz OGMYTATZTARSSA-UHFFFAOYSA-N 0 3 393.575 4.370 50 10 GICAHN CCc1cc(=O)oc2c(C)c([O-])c(C[N@H+](C)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524730568 570765126 /nfs/dbraw/zinc/76/51/26/570765126.db2.gz NMRPWGZCNJVZND-GHTZIAJQSA-N 0 3 398.547 4.066 50 10 GICAHN CCc1cc(=O)oc2c(C)c([O-])c(C[N@@H+](C)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524730568 570765130 /nfs/dbraw/zinc/76/51/30/570765130.db2.gz NMRPWGZCNJVZND-GHTZIAJQSA-N 0 3 398.547 4.066 50 10 GICAHN CCN1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298151 570787480 /nfs/dbraw/zinc/78/74/80/570787480.db2.gz MLMIAVKTBKTCHU-NRFANRHFSA-N 0 3 393.531 4.045 50 10 GICAHN COc1cc(SC)ccc1C(=O)Nc1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000004844687 570932679 /nfs/dbraw/zinc/93/26/79/570932679.db2.gz FICJIONGHCINRS-UHFFFAOYSA-N 0 3 386.517 4.361 50 10 GICAHN Cc1cc([O-])c(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C ZINC000016875791 570934362 /nfs/dbraw/zinc/93/43/62/570934362.db2.gz VATQUZOBHQWHSI-UHFFFAOYSA-N 0 3 379.426 4.135 50 10 GICAHN Cc1cc([O-])c(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C ZINC000016875791 570934364 /nfs/dbraw/zinc/93/43/64/570934364.db2.gz VATQUZOBHQWHSI-UHFFFAOYSA-N 0 3 379.426 4.135 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+](C)C[C@H](O)c3ccccc3)c2)c1 ZINC000020452462 818622240 /nfs/dbraw/zinc/62/22/40/818622240.db2.gz YBUHBNCQKWAIJO-QHCPKHFHSA-N 0 3 393.483 4.242 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+](C)C[C@H](O)c3ccccc3)c2)c1 ZINC000020452462 818622245 /nfs/dbraw/zinc/62/22/45/818622245.db2.gz YBUHBNCQKWAIJO-QHCPKHFHSA-N 0 3 393.483 4.242 50 10 GICAHN CCOc1ccccc1NC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000022418417 818803778 /nfs/dbraw/zinc/80/37/78/818803778.db2.gz YQHPFPBNDFESQF-NRFANRHFSA-N 0 3 396.535 4.110 50 10 GICAHN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137949 206306771 /nfs/dbraw/zinc/30/67/71/206306771.db2.gz GQPQTZPGNVOOTB-DEOSSOPVSA-N 0 3 391.559 4.334 50 10 GICAHN Cc1ccc(NC(=O)C2CC[NH+](Cc3c(C)ccc(C(C)C)c3[O-])CC2)nc1 ZINC000095464156 208187915 /nfs/dbraw/zinc/18/79/15/208187915.db2.gz AXPXJJLILKAYDH-UHFFFAOYSA-N 0 3 381.520 4.378 50 10 GICAHN CCN1C(=O)/C(=C2/SC(c3ccccc3)=C3N=CC(C)=CN32)SC1=S ZINC000032659158 570513094 /nfs/dbraw/zinc/51/30/94/570513094.db2.gz WVTAMPVMLAGEIP-VKAVYKQESA-N 0 3 385.539 4.399 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042881846 570623494 /nfs/dbraw/zinc/62/34/94/570623494.db2.gz SWZLORILIDLIER-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2F)C1 ZINC000042881846 570623500 /nfs/dbraw/zinc/62/35/00/570623500.db2.gz SWZLORILIDLIER-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@@H+]2CC[C@H](c3ccnc(-c4cccc(O)c4)c3)C2)c1[O-] ZINC000065433039 570768373 /nfs/dbraw/zinc/76/83/73/570768373.db2.gz FDAFHBXPNXXSBJ-SFHVURJKSA-N 0 3 376.456 4.158 50 10 GICAHN COc1cccc(C[N@H+]2CC[C@H](c3ccnc(-c4cccc(O)c4)c3)C2)c1[O-] ZINC000065433039 570768374 /nfs/dbraw/zinc/76/83/74/570768374.db2.gz FDAFHBXPNXXSBJ-SFHVURJKSA-N 0 3 376.456 4.158 50 10 GICAHN CCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214026 206374355 /nfs/dbraw/zinc/37/43/55/206374355.db2.gz JLBMECBMMLBPNN-FQEVSTJZSA-N 0 3 377.488 4.056 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c([O-])c1 ZINC000043041395 570624785 /nfs/dbraw/zinc/62/47/85/570624785.db2.gz FUXJULMTFQBPME-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c([O-])c1 ZINC000043041395 570624787 /nfs/dbraw/zinc/62/47/87/570624787.db2.gz FUXJULMTFQBPME-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN CCOc1cccc(CN2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)c1O ZINC000012573250 570681809 /nfs/dbraw/zinc/68/18/09/570681809.db2.gz SCXFMSMUQOAPRB-HNNXBMFYSA-N 0 3 387.451 4.034 50 10 GICAHN CN1CCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)N3CCCCC3)ccc21 ZINC000013007675 818200149 /nfs/dbraw/zinc/20/01/49/818200149.db2.gz WACJVAOQWCWOSS-QFIPXVFZSA-N 0 3 397.950 4.289 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)Cc3cccs3)N3CCCCC3)ccc21 ZINC000009137564 206306068 /nfs/dbraw/zinc/30/60/68/206306068.db2.gz XDKFDAGBBZDWGD-QFIPXVFZSA-N 0 3 397.588 4.016 50 10 GICAHN CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCC2)cc1 ZINC000005098125 570417496 /nfs/dbraw/zinc/41/74/96/570417496.db2.gz RCTDCXUVCRAPQL-SBTPEUDISA-N 0 3 395.591 4.222 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c1[O-] ZINC000043056967 570625184 /nfs/dbraw/zinc/62/51/84/570625184.db2.gz NNJCUOMIWJJKPI-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c1[O-] ZINC000043056967 570625186 /nfs/dbraw/zinc/62/51/86/570625186.db2.gz NNJCUOMIWJJKPI-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN CCOc1ccc(C2=NC3(CC[NH+](CC)CC3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000065297898 570787501 /nfs/dbraw/zinc/78/75/01/570787501.db2.gz DVCKEFBMHFDKBQ-JOCHJYFZSA-N 0 3 393.531 4.127 50 10 GICAHN CCOc1cccc([C@@H]2CC(c3ccccc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298336 570787556 /nfs/dbraw/zinc/78/75/56/570787556.db2.gz ICJTZSWZNGSMDO-NRFANRHFSA-N 0 3 393.531 4.127 50 10 GICAHN Cc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3ccccc3O)C2)cc1 ZINC000004730078 570884443 /nfs/dbraw/zinc/88/44/43/570884443.db2.gz DEDJMEOMSPJASE-JOCHJYFZSA-N 0 3 377.532 4.425 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1[O-] ZINC000020449647 207192881 /nfs/dbraw/zinc/19/28/81/207192881.db2.gz QLQHCJIHPCGHGG-SFHVURJKSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1[O-] ZINC000020449647 207192885 /nfs/dbraw/zinc/19/28/85/207192885.db2.gz QLQHCJIHPCGHGG-SFHVURJKSA-N 0 3 377.488 4.479 50 10 GICAHN CC[NH+]1CCC2(CC1)N=C(c1ccccc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297955 207860793 /nfs/dbraw/zinc/86/07/93/207860793.db2.gz PZFPILAIRIPIGV-FQEVSTJZSA-N 0 3 383.923 4.381 50 10 GICAHN COc1ccc(O)c(CN2CCC[C@@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c1 ZINC000011840362 570586787 /nfs/dbraw/zinc/58/67/87/570586787.db2.gz GSEQFPXRCONGOB-QGZVFWFLSA-N 0 3 383.488 4.121 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c([O-])c1 ZINC000043041391 570625097 /nfs/dbraw/zinc/62/50/97/570625097.db2.gz FUXJULMTFQBPME-HNNXBMFYSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c([O-])c1 ZINC000043041391 570625099 /nfs/dbraw/zinc/62/50/99/570625099.db2.gz FUXJULMTFQBPME-HNNXBMFYSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1 ZINC000043004826 570625123 /nfs/dbraw/zinc/62/51/23/570625123.db2.gz HYJFBNLNROBPFH-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1 ZINC000043004826 570625126 /nfs/dbraw/zinc/62/51/26/570625126.db2.gz HYJFBNLNROBPFH-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c1[O-] ZINC000043056965 570625153 /nfs/dbraw/zinc/62/51/53/570625153.db2.gz NNJCUOMIWJJKPI-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)c1[O-] ZINC000043056965 570625155 /nfs/dbraw/zinc/62/51/55/570625155.db2.gz NNJCUOMIWJJKPI-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043083314 570625791 /nfs/dbraw/zinc/62/57/91/570625791.db2.gz UGFWIPQZBNMRIO-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043083314 570625792 /nfs/dbraw/zinc/62/57/92/570625792.db2.gz UGFWIPQZBNMRIO-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN O=C(NCc1ccc(N2CCCCC2)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000044910645 570642162 /nfs/dbraw/zinc/64/21/62/570642162.db2.gz GBANFLFVLDTLEC-UHFFFAOYSA-N 0 3 391.559 4.205 50 10 GICAHN CN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010213945 209321324 /nfs/dbraw/zinc/32/13/24/209321324.db2.gz OOAGJSCROSWCHQ-GOSISDBHSA-N 0 3 383.879 4.011 50 10 GICAHN Cc1ccc(O)c(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)c1 ZINC000010214065 209321482 /nfs/dbraw/zinc/32/14/82/209321482.db2.gz POGDTNJWGCRLGN-LJQANCHMSA-N 0 3 397.906 4.319 50 10 GICAHN COc1cccc([C@H]2CC(c3ccccc3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000080324916 211158185 /nfs/dbraw/zinc/15/81/85/211158185.db2.gz QBZWVDRUILKIBV-OAQYLSRUSA-N 0 3 393.531 4.125 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C)c2)C1 ZINC000023129282 570345479 /nfs/dbraw/zinc/34/54/79/570345479.db2.gz WCEOZVIWMDBXSM-SFHVURJKSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C)c2)C1 ZINC000023129282 570345481 /nfs/dbraw/zinc/34/54/81/570345481.db2.gz WCEOZVIWMDBXSM-SFHVURJKSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 ZINC000042926002 570624191 /nfs/dbraw/zinc/62/41/91/570624191.db2.gz ZMUOYSBHZSYICV-HNNXBMFYSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 ZINC000042926002 570624193 /nfs/dbraw/zinc/62/41/93/570624193.db2.gz ZMUOYSBHZSYICV-HNNXBMFYSA-N 0 3 399.441 4.449 50 10 GICAHN CC(C)C(=O)N(c1ccccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682483 570300248 /nfs/dbraw/zinc/30/02/48/570300248.db2.gz RCUHFHSENRYROI-UHFFFAOYSA-N 0 3 379.548 4.406 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+](C)CCc3ccccn3)c2)c1 ZINC000012080109 570605871 /nfs/dbraw/zinc/60/58/71/570605871.db2.gz UOYADBLQNJFRSR-UHFFFAOYSA-N 0 3 378.472 4.146 50 10 GICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+](C)CCc3ccccn3)c2)c1 ZINC000012080109 570605872 /nfs/dbraw/zinc/60/58/72/570605872.db2.gz UOYADBLQNJFRSR-UHFFFAOYSA-N 0 3 378.472 4.146 50 10 GICAHN Cc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3ccccc3O)C2)cc1 ZINC000004730077 570884814 /nfs/dbraw/zinc/88/48/14/570884814.db2.gz DEDJMEOMSPJASE-QFIPXVFZSA-N 0 3 377.532 4.425 50 10 GICAHN COc1cccc(O)c1CN[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 ZINC000012703247 818176876 /nfs/dbraw/zinc/17/68/76/818176876.db2.gz WKBAZECVZVTPGC-IBGZPJMESA-N 0 3 377.488 4.390 50 10 GICAHN COc1cccc([O-])c1C[NH2+][C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 ZINC000012703247 818176880 /nfs/dbraw/zinc/17/68/80/818176880.db2.gz WKBAZECVZVTPGC-IBGZPJMESA-N 0 3 377.488 4.390 50 10 GICAHN Cc1cc([O-])c(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)cc1C(C)C ZINC000012810708 210013195 /nfs/dbraw/zinc/01/31/95/210013195.db2.gz HZUSRFWWYCFMMN-UHFFFAOYSA-N 0 3 380.532 4.352 50 10 GICAHN CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214032 209321606 /nfs/dbraw/zinc/32/16/06/209321606.db2.gz JLBMECBMMLBPNN-HXUWFJFHSA-N 0 3 377.488 4.056 50 10 GICAHN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000013008233 136200686 /nfs/dbraw/zinc/20/06/86/136200686.db2.gz BAVLVLLIEQUDBK-XMMPIXPASA-N 0 3 391.559 4.253 50 10 GICAHN CCC(=O)N(c1ccc(OC)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682796 570300668 /nfs/dbraw/zinc/30/06/68/570300668.db2.gz BRTXVJODIBVBIF-UHFFFAOYSA-N 0 3 395.547 4.169 50 10 GICAHN CCCCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004725520 570398134 /nfs/dbraw/zinc/39/81/34/570398134.db2.gz KAOSJEBMVPTIBT-UHFFFAOYSA-N 0 3 380.532 4.433 50 10 GICAHN CN(C)c1ccc([C@H](CNC(=O)c2cc(Cl)ccc2Cl)N(C)C)cc1 ZINC000005097737 570416982 /nfs/dbraw/zinc/41/69/82/570416982.db2.gz IATCGPKSXKVSSK-SFHVURJKSA-N 0 3 380.319 4.092 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C)c3)C2)c([O-])c1 ZINC000012241991 570630570 /nfs/dbraw/zinc/63/05/70/570630570.db2.gz QYAYUPURTLUQLA-IBGZPJMESA-N 0 3 377.488 4.479 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C)c3)C2)c([O-])c1 ZINC000012241991 570630573 /nfs/dbraw/zinc/63/05/73/570630573.db2.gz QYAYUPURTLUQLA-IBGZPJMESA-N 0 3 377.488 4.479 50 10 GICAHN Cc1cc(C(=O)Nc2cnccc2N2CCCC2)c(C)n1-c1ccc(F)cc1 ZINC000040151053 821150254 /nfs/dbraw/zinc/15/02/54/821150254.db2.gz GVCWPCMSJJXKSR-UHFFFAOYSA-N 0 3 378.451 4.481 50 10 GICAHN CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097926 570417159 /nfs/dbraw/zinc/41/71/59/570417159.db2.gz MJNXTWQJIPBVPX-QHCPKHFHSA-N 0 3 395.547 4.107 50 10 GICAHN CN(C)c1cc(NCCN2CCCCC2)c2c3c1noc3-c1ccccc1C2=O ZINC000006737855 570562269 /nfs/dbraw/zinc/56/22/69/570562269.db2.gz HIVIGCHVRJBIRU-UHFFFAOYSA-N 0 3 390.487 4.003 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 ZINC000042926005 570624123 /nfs/dbraw/zinc/62/41/23/570624123.db2.gz ZMUOYSBHZSYICV-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 ZINC000042926005 570624127 /nfs/dbraw/zinc/62/41/27/570624127.db2.gz ZMUOYSBHZSYICV-OAHLLOKOSA-N 0 3 399.441 4.449 50 10 GICAHN CCCc1cc(=O)oc2c1ccc([O-])c2C[N@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524729936 570764317 /nfs/dbraw/zinc/76/43/17/570764317.db2.gz OXMJGBKDZTURMI-GHTZIAJQSA-N 0 3 398.547 4.147 50 10 GICAHN CCCc1cc(=O)oc2c1ccc([O-])c2C[N@@H+](C)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524729936 570764319 /nfs/dbraw/zinc/76/43/19/570764319.db2.gz OXMJGBKDZTURMI-GHTZIAJQSA-N 0 3 398.547 4.147 50 10 GICAHN CCCc1cc(=O)oc2c1ccc([O-])c2CN(C)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729936 570764321 /nfs/dbraw/zinc/76/43/21/570764321.db2.gz OXMJGBKDZTURMI-GHTZIAJQSA-N 0 3 398.547 4.147 50 10 GICAHN CCCc1cc(=O)oc2c1ccc([O-])c2CN(C)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729936 570764322 /nfs/dbraw/zinc/76/43/22/570764322.db2.gz OXMJGBKDZTURMI-GHTZIAJQSA-N 0 3 398.547 4.147 50 10 GICAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3F)N3CCCCC3)ccc21 ZINC000009137571 209248785 /nfs/dbraw/zinc/24/87/85/209248785.db2.gz JVOBDTWQPMITIR-HSZRJFAPSA-N 0 3 395.522 4.165 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc(F)cc3)N3CCCCC3)ccc21 ZINC000009137594 209248720 /nfs/dbraw/zinc/24/87/20/209248720.db2.gz RVDHAPZEOFFPAG-QHCPKHFHSA-N 0 3 395.522 4.165 50 10 GICAHN COc1cc([C@@H](C)NCc2ccc(N3CCOCC3)cc2)ccc1OC(C)C ZINC000048710130 570253618 /nfs/dbraw/zinc/25/36/18/570253618.db2.gz DXBFMXKSKFXUKN-GOSISDBHSA-N 0 3 384.520 4.170 50 10 GICAHN CN(C)CCCNc1cc(N2CCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006738036 570562517 /nfs/dbraw/zinc/56/25/17/570562517.db2.gz LTLABRNURCPNHD-UHFFFAOYSA-N 0 3 390.487 4.003 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1[O-] ZINC000042915216 570623827 /nfs/dbraw/zinc/62/38/27/570623827.db2.gz SAXLFVBYSWLVEW-INIZCTEOSA-N 0 3 381.451 4.310 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1[O-] ZINC000042915216 570623832 /nfs/dbraw/zinc/62/38/32/570623832.db2.gz SAXLFVBYSWLVEW-INIZCTEOSA-N 0 3 381.451 4.310 50 10 GICAHN CC[N@H+](CC(=O)NC(C)(C)C)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000006859784 570652079 /nfs/dbraw/zinc/65/20/79/570652079.db2.gz PIYNXVGSQUEJNF-UHFFFAOYSA-N 0 3 393.325 4.045 50 10 GICAHN CC[N@@H+](CC(=O)NC(C)(C)C)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000006859784 570652080 /nfs/dbraw/zinc/65/20/80/570652080.db2.gz PIYNXVGSQUEJNF-UHFFFAOYSA-N 0 3 393.325 4.045 50 10 GICAHN COc1ccc(-c2cc(=O)c3c(ccc([O-])c3C[NH+]3CCC(C)CC3)o2)cc1 ZINC000004387303 570731769 /nfs/dbraw/zinc/73/17/69/570731769.db2.gz NAMFGMZFIKVATE-UHFFFAOYSA-N 0 3 379.456 4.406 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccccc3C)C2)c1[O-] ZINC000014998866 210143277 /nfs/dbraw/zinc/14/32/77/210143277.db2.gz QOBNKXUNEVORAN-KRWDZBQOSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccccc3C)C2)c1[O-] ZINC000014998866 210143281 /nfs/dbraw/zinc/14/32/81/210143281.db2.gz QOBNKXUNEVORAN-KRWDZBQOSA-N 0 3 377.488 4.479 50 10 GICAHN CCOC(=O)C1(CCc2ccccc2)CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000013545224 210067136 /nfs/dbraw/zinc/06/71/36/210067136.db2.gz ILZJYRDFLDSWFU-UHFFFAOYSA-N 0 3 397.515 4.179 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3cccc(F)c3)N3CCCCC3)ccc21 ZINC000009137614 209247794 /nfs/dbraw/zinc/24/77/94/209247794.db2.gz LLHZZQJHNYTHNM-QHCPKHFHSA-N 0 3 395.522 4.165 50 10 GICAHN COc1cccc([C@@H]2CC(c3ccccc3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000080324912 211158087 /nfs/dbraw/zinc/15/80/87/211158087.db2.gz QBZWVDRUILKIBV-NRFANRHFSA-N 0 3 393.531 4.125 50 10 GICAHN CN(C)[C@H](CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)CCCN2C ZINC000013008193 136200721 /nfs/dbraw/zinc/20/07/21/136200721.db2.gz BANCEGAPGJUBQF-HSZRJFAPSA-N 0 3 393.575 4.399 50 10 GICAHN O=C1c2ccccc2-c2onc3c2c1c(Nc1ccccc1)cc3N1CCNCC1 ZINC000004819981 570246567 /nfs/dbraw/zinc/24/65/67/570246567.db2.gz JGCAGBJTNJQXFC-UHFFFAOYSA-N 0 3 396.450 4.192 50 10 GICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1 ZINC000042942795 570624536 /nfs/dbraw/zinc/62/45/36/570624536.db2.gz LNZKLONKWLETRM-MRXNPFEDSA-N 0 3 381.451 4.310 50 10 GICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1 ZINC000042942795 570624538 /nfs/dbraw/zinc/62/45/38/570624538.db2.gz LNZKLONKWLETRM-MRXNPFEDSA-N 0 3 381.451 4.310 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cc(F)ccc2F)C1 ZINC000043071650 570625787 /nfs/dbraw/zinc/62/57/87/570625787.db2.gz USFDIEFKOZMNLZ-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cc(F)ccc2F)C1 ZINC000043071650 570625788 /nfs/dbraw/zinc/62/57/88/570625788.db2.gz USFDIEFKOZMNLZ-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)N3CCCC3)ccc21 ZINC000016838226 818483735 /nfs/dbraw/zinc/48/37/35/818483735.db2.gz LPPCPGZBZVWTFB-JOCHJYFZSA-N 0 3 397.950 4.289 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c([O-])c1 ZINC000015079991 210152252 /nfs/dbraw/zinc/15/22/52/210152252.db2.gz DLMKCZLQNXUSMD-SFHVURJKSA-N 0 3 383.488 4.121 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c([O-])c1 ZINC000015079991 210152256 /nfs/dbraw/zinc/15/22/56/210152256.db2.gz DLMKCZLQNXUSMD-SFHVURJKSA-N 0 3 383.488 4.121 50 10 GICAHN Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000020917143 210368013 /nfs/dbraw/zinc/36/80/13/210368013.db2.gz CAVSDUXJWACSPD-LJQANCHMSA-N 0 3 394.544 4.193 50 10 GICAHN Cn1c(SCc2ccccc2)nnc1[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000020917143 210368017 /nfs/dbraw/zinc/36/80/17/210368017.db2.gz CAVSDUXJWACSPD-LJQANCHMSA-N 0 3 394.544 4.193 50 10 GICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc(Cl)c4)C3)CC2)cc1 ZINC000019595698 210276111 /nfs/dbraw/zinc/27/61/11/210276111.db2.gz RNXRAHGYDSVEBT-QFIPXVFZSA-N 0 3 399.966 4.135 50 10 GICAHN CCOc1cccc([C@H]2CC(c3ccccc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298338 570787611 /nfs/dbraw/zinc/78/76/11/570787611.db2.gz ICJTZSWZNGSMDO-OAQYLSRUSA-N 0 3 393.531 4.127 50 10 GICAHN CCOC(=O)[C@H]1CCC[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000003336854 570858328 /nfs/dbraw/zinc/85/83/28/570858328.db2.gz JJBBFGQVUKCGPB-AWEZNQCLSA-N 0 3 392.293 4.083 50 10 GICAHN CCOC(=O)[C@H]1CCC[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000003336854 570858331 /nfs/dbraw/zinc/85/83/31/570858331.db2.gz JJBBFGQVUKCGPB-AWEZNQCLSA-N 0 3 392.293 4.083 50 10 GICAHN COc1ccccc1C(=O)N1c2cc(C[NH+](C)C)c([O-])cc2[C@H](C)CC1(C)C ZINC000070666541 209218187 /nfs/dbraw/zinc/21/81/87/209218187.db2.gz MSDOWGCJYXQEGG-OAHLLOKOSA-N 0 3 382.504 4.395 50 10 GICAHN COc1ccc(O)c(CN2CCC[C@H](C(=O)c3cc(C)c(OC)c(C)c3)C2)c1 ZINC000011840364 221131201 /nfs/dbraw/zinc/13/12/01/221131201.db2.gz GSEQFPXRCONGOB-KRWDZBQOSA-N 0 3 383.488 4.121 50 10 GICAHN CCC(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682614 570300493 /nfs/dbraw/zinc/30/04/93/570300493.db2.gz BRZXMNPJGJZNSR-UHFFFAOYSA-N 0 3 383.511 4.299 50 10 GICAHN COc1cccc([O-])c1C[NH+]1CCC(c2n[nH]cc2-c2cccc(C)c2)CC1 ZINC000012219078 570626910 /nfs/dbraw/zinc/62/69/10/570626910.db2.gz LURPCUWBPPPXKN-UHFFFAOYSA-N 0 3 377.488 4.479 50 10 GICAHN Cc1cc(/C=C2\NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000033349038 570992345 /nfs/dbraw/zinc/99/23/45/570992345.db2.gz DYJVNQHKSLTAAI-UNOMPAQXSA-N 0 3 392.846 4.240 50 10 GICAHN COc1ccc(Br)cc1CN(C)Cc1cc2c(cc1O)CCC2 ZINC000007778452 221011175 /nfs/dbraw/zinc/01/11/75/221011175.db2.gz PDFDBNXMHHDOMW-UHFFFAOYSA-N 0 3 376.294 4.284 50 10 GICAHN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1C ZINC000013007767 221257176 /nfs/dbraw/zinc/25/71/76/221257176.db2.gz QEFWROGRDXNLPI-XMMPIXPASA-N 0 3 391.559 4.253 50 10 GICAHN Cc1ccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1C ZINC000065298081 222121564 /nfs/dbraw/zinc/12/15/64/222121564.db2.gz SXYRXTIRFFGPKX-HXUWFJFHSA-N 0 3 383.923 4.266 50 10 GICAHN CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010213914 212237035 /nfs/dbraw/zinc/23/70/35/212237035.db2.gz JMLYQOXJKVPBOF-HXUWFJFHSA-N 0 3 377.488 4.138 50 10 GICAHN Cc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137337 221071935 /nfs/dbraw/zinc/07/19/35/221071935.db2.gz WBEHQHXJGUQMLM-XMMPIXPASA-N 0 3 391.559 4.334 50 10 GICAHN CCOc1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1O ZINC000012442802 221195406 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Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137938 221072251 /nfs/dbraw/zinc/07/22/51/221072251.db2.gz JSJYGBMLHSJIII-DEOSSOPVSA-N 0 3 391.559 4.334 50 10 GICAHN O=C(NC[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)C1(c2ccc(Cl)cc2)CC1 ZINC000011815168 221127750 /nfs/dbraw/zinc/12/77/50/221127750.db2.gz ONQKFNUCNPUCEH-KRWDZBQOSA-N 0 3 398.934 4.106 50 10 GICAHN O=C(NC[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1)C1(c2ccc(Cl)cc2)CC1 ZINC000011815168 221127752 /nfs/dbraw/zinc/12/77/52/221127752.db2.gz ONQKFNUCNPUCEH-KRWDZBQOSA-N 0 3 398.934 4.106 50 10 GICAHN CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@H+](Cc2cccc(OC)c2[O-])C1 ZINC000012074870 221148074 /nfs/dbraw/zinc/14/80/74/221148074.db2.gz ALTRZTFWFRCUKK-DEOSSOPVSA-N 0 3 397.515 4.179 50 10 GICAHN CCOC(=O)[C@]1(CCc2ccccc2)CCC[N@@H+](Cc2cccc(OC)c2[O-])C1 ZINC000012074870 221148078 /nfs/dbraw/zinc/14/80/78/221148078.db2.gz ALTRZTFWFRCUKK-DEOSSOPVSA-N 0 3 397.515 4.179 50 10 GICAHN CCN1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298153 222122497 /nfs/dbraw/zinc/12/24/97/222122497.db2.gz MLMIAVKTBKTCHU-OAQYLSRUSA-N 0 3 393.531 4.045 50 10 GICAHN CCC(=O)N(c1ccc(CC)cc1)C1CCN(Cc2cccc(OC)c2O)CC1 ZINC000034683401 570301037 /nfs/dbraw/zinc/30/10/37/570301037.db2.gz XKWUIOAQFPIQSX-UHFFFAOYSA-N 0 3 396.531 4.371 50 10 GICAHN CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCCC2)cc1 ZINC000005097973 570417103 /nfs/dbraw/zinc/41/71/03/570417103.db2.gz JPWVLVHRHASHAI-IBGZPJMESA-N 0 3 389.902 4.112 50 10 GICAHN Cc1c(C)c2cc(Cl)c([O-])c(CNC3CC(C)(C)[NH2+]C(C)(C)C3)c2oc1=O ZINC000006759521 570492335 /nfs/dbraw/zinc/49/23/35/570492335.db2.gz GZLRMPXQPVESGY-UHFFFAOYSA-N 0 3 392.927 4.168 50 10 GICAHN Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]C3CC(C)(C)NC(C)(C)C3)c2oc1=O ZINC000006759521 570492339 /nfs/dbraw/zinc/49/23/39/570492339.db2.gz GZLRMPXQPVESGY-UHFFFAOYSA-N 0 3 392.927 4.168 50 10 GICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1 ZINC000043004829 570625109 /nfs/dbraw/zinc/62/51/09/570625109.db2.gz HYJFBNLNROBPFH-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c1 ZINC000043004829 570625112 /nfs/dbraw/zinc/62/51/12/570625112.db2.gz HYJFBNLNROBPFH-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1ccc(N2CCN(CC[C@@H](O)c3ccc4ccccc4c3)CC2)cc1 ZINC000002521078 817391881 /nfs/dbraw/zinc/39/18/81/817391881.db2.gz YLTRVLLAUCLYTN-XMMPIXPASA-N 0 3 376.500 4.094 50 10 GICAHN CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214208 221098653 /nfs/dbraw/zinc/09/86/53/221098653.db2.gz CBNXJPFWPLPVTI-HXUWFJFHSA-N 0 3 397.906 4.401 50 10 GICAHN CC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214104 221098856 /nfs/dbraw/zinc/09/88/56/221098856.db2.gz AVGHBEFAWAZLFK-LJQANCHMSA-N 0 3 397.906 4.401 50 10 GICAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)N3CCCCC3)ccc21 ZINC000013007765 221256415 /nfs/dbraw/zinc/25/64/15/221256415.db2.gz QLIDKIKRCDRKSB-QFIPXVFZSA-N 0 3 397.950 4.289 50 10 GICAHN CN1CCc2cc([C@@H](CNC(=O)Nc3ccccc3)N3CCCCC3)ccc21 ZINC000035597221 221830104 /nfs/dbraw/zinc/83/01/04/221830104.db2.gz XNLGPJRBZLSNPU-JOCHJYFZSA-N 0 3 378.520 4.028 50 10 GICAHN Oc1ccc2ccccc2c1CN1CCN(Cc2nc3ccccc3s2)CC1 ZINC000023257286 570353254 /nfs/dbraw/zinc/35/32/54/570353254.db2.gz VCWJHTVXFZPYBY-UHFFFAOYSA-N 0 3 389.524 4.473 50 10 GICAHN C[N@H+](Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000002493230 570503507 /nfs/dbraw/zinc/50/35/07/570503507.db2.gz QZUYQXFBUVYYBM-UHFFFAOYSA-N 0 3 389.337 4.251 50 10 GICAHN C[N@@H+](Cc1ccccc1)C1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000002493230 570503511 /nfs/dbraw/zinc/50/35/11/570503511.db2.gz QZUYQXFBUVYYBM-UHFFFAOYSA-N 0 3 389.337 4.251 50 10 GICAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1 ZINC000042942792 570624294 /nfs/dbraw/zinc/62/42/94/570624294.db2.gz LNZKLONKWLETRM-INIZCTEOSA-N 0 3 381.451 4.310 50 10 GICAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)c1 ZINC000042942792 570624299 /nfs/dbraw/zinc/62/42/99/570624299.db2.gz LNZKLONKWLETRM-INIZCTEOSA-N 0 3 381.451 4.310 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1[O-] ZINC000043004856 570624971 /nfs/dbraw/zinc/62/49/71/570624971.db2.gz YMRMUTGUPDBWHH-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1[O-] ZINC000043004856 570624974 /nfs/dbraw/zinc/62/49/74/570624974.db2.gz YMRMUTGUPDBWHH-CQSZACIVSA-N 0 3 399.441 4.449 50 10 GICAHN CCC[N@H+](CC(=O)Nc1ccccc1OC)Cc1c([O-])ccc2ccccc21 ZINC000006865412 570654621 /nfs/dbraw/zinc/65/46/21/570654621.db2.gz YVOCBKRPXBMKBG-UHFFFAOYSA-N 0 3 378.472 4.405 50 10 GICAHN CCC[N@@H+](CC(=O)Nc1ccccc1OC)Cc1c([O-])ccc2ccccc21 ZINC000006865412 570654623 /nfs/dbraw/zinc/65/46/23/570654623.db2.gz YVOCBKRPXBMKBG-UHFFFAOYSA-N 0 3 378.472 4.405 50 10 GICAHN COc1cccc(C[NH+]2CCC(c3n[nH]cc3-c3cccc(C)c3)CC2)c1[O-] ZINC000012151384 221160555 /nfs/dbraw/zinc/16/05/55/221160555.db2.gz UUQVRSSJQQTJCU-UHFFFAOYSA-N 0 3 377.488 4.479 50 10 GICAHN COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c([O-])c1 ZINC000012241988 221173506 /nfs/dbraw/zinc/17/35/06/221173506.db2.gz QYAYUPURTLUQLA-LJQANCHMSA-N 0 3 377.488 4.479 50 10 GICAHN COc1ccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c([O-])c1 ZINC000012241988 221173509 /nfs/dbraw/zinc/17/35/09/221173509.db2.gz QYAYUPURTLUQLA-LJQANCHMSA-N 0 3 377.488 4.479 50 10 GICAHN CCOc1cccc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)c1[O-] ZINC000014971772 221322275 /nfs/dbraw/zinc/32/22/75/221322275.db2.gz BUCKQLCAYHUPRP-UHFFFAOYSA-N 0 3 383.532 4.388 50 10 GICAHN CCOc1ccccc1N1CC[NH+](Cc2c([O-])ccc3ccc(OC)cc32)CC1 ZINC000023381736 570359826 /nfs/dbraw/zinc/35/98/26/570359826.db2.gz XYCAWBRUGDKMMF-UHFFFAOYSA-N 0 3 392.499 4.275 50 10 GICAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043083311 570625552 /nfs/dbraw/zinc/62/55/52/570625552.db2.gz UGFWIPQZBNMRIO-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2c(F)cccc2F)C1 ZINC000043083311 570625557 /nfs/dbraw/zinc/62/55/57/570625557.db2.gz UGFWIPQZBNMRIO-AWEZNQCLSA-N 0 3 399.441 4.449 50 10 GICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccccc3F)N3CCCCC3)ccc21 ZINC000009137575 212163916 /nfs/dbraw/zinc/16/39/16/212163916.db2.gz JVOBDTWQPMITIR-QHCPKHFHSA-N 0 3 395.522 4.165 50 10 GICAHN CC(C)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213932 221098898 /nfs/dbraw/zinc/09/88/98/221098898.db2.gz OCAANAWYZOAYKV-FQEVSTJZSA-N 0 3 377.488 4.136 50 10 GICAHN CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@H+](Cc2cccc(OC)c2[O-])C1 ZINC000012074868 221148860 /nfs/dbraw/zinc/14/88/60/221148860.db2.gz ALTRZTFWFRCUKK-XMMPIXPASA-N 0 3 397.515 4.179 50 10 GICAHN CCOC(=O)[C@@]1(CCc2ccccc2)CCC[N@@H+](Cc2cccc(OC)c2[O-])C1 ZINC000012074868 221148863 /nfs/dbraw/zinc/14/88/63/221148863.db2.gz ALTRZTFWFRCUKK-XMMPIXPASA-N 0 3 397.515 4.179 50 10 GICAHN CCOc1cccc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1O ZINC000012442804 221195295 /nfs/dbraw/zinc/19/52/95/221195295.db2.gz KZTZVHAGELUEQL-CYBMUJFWSA-N 0 3 387.430 4.414 50 10 GICAHN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)c1 ZINC000013008235 136200696 /nfs/dbraw/zinc/20/06/96/136200696.db2.gz BAVLVLLIEQUDBK-DEOSSOPVSA-N 0 3 391.559 4.253 50 10 GICAHN CN(C)[C@@H](CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)CCCN2C ZINC000013008191 136200756 /nfs/dbraw/zinc/20/07/56/136200756.db2.gz BANCEGAPGJUBQF-QHCPKHFHSA-N 0 3 393.575 4.399 50 10 GICAHN [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH2+]CC2)N1 ZINC000065297983 222121647 /nfs/dbraw/zinc/12/16/47/222121647.db2.gz UKTQMGHIMCSRAK-GOSISDBHSA-N 0 3 390.314 4.302 50 10 GICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1[O-] ZINC000020449645 570256308 /nfs/dbraw/zinc/25/63/08/570256308.db2.gz QLQHCJIHPCGHGG-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C)c3)C2)c1[O-] ZINC000020449645 570256312 /nfs/dbraw/zinc/25/63/12/570256312.db2.gz QLQHCJIHPCGHGG-GOSISDBHSA-N 0 3 377.488 4.479 50 10 GICAHN CCC(=O)N(c1cccc(C)c1)C1CCN(Cc2cccc(OC)c2O)CC1 ZINC000034683364 570301013 /nfs/dbraw/zinc/30/10/13/570301013.db2.gz WYHKBBZDGMGWIF-UHFFFAOYSA-N 0 3 382.504 4.117 50 10 GICAHN CN1CCCc2cc([C@@H](CNC(=O)Nc3ccccc3)N3CCCC3)ccc21 ZINC000035597167 570399679 /nfs/dbraw/zinc/39/96/79/570399679.db2.gz PTRZNBHDQFVYAY-JOCHJYFZSA-N 0 3 378.520 4.028 50 10 GICAHN CN1CCc2cc([C@H](CNC(=O)Nc3ccccc3)N3CCCCC3)ccc21 ZINC000035597222 570400048 /nfs/dbraw/zinc/40/00/48/570400048.db2.gz XNLGPJRBZLSNPU-QFIPXVFZSA-N 0 3 378.520 4.028 50 10 GICAHN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CNC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000006759052 570574009 /nfs/dbraw/zinc/57/40/09/570574009.db2.gz YVIGMCIGBWHHRR-UHFFFAOYSA-N 0 3 392.927 4.113 50 10 GICAHN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]C1CC(C)(C)NC(C)(C)C1 ZINC000006759052 570574011 /nfs/dbraw/zinc/57/40/11/570574011.db2.gz YVIGMCIGBWHHRR-UHFFFAOYSA-N 0 3 392.927 4.113 50 10 GICAHN CCOC(=O)C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000006997941 570732984 /nfs/dbraw/zinc/73/29/84/570732984.db2.gz LBUDKGZXGHTYKH-UHFFFAOYSA-N 0 3 392.293 4.083 50 10 GICAHN