smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@]1(O)C[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C ZINC000004844924 204081953 /nfs/dbraw/zinc/08/19/53/204081953.db2.gz JNMBOTCAWAEZQM-CXTHYWKRSA-N 0 1 378.343 5.936 40 0 GKABMN COc1cc(CNCc2ccccc2Cl)ccc1OCc1ccc(F)cc1 ZINC000008471615 204276926 /nfs/dbraw/zinc/27/69/26/204276926.db2.gz LPMZGAVOTUQHFA-UHFFFAOYSA-N 0 1 385.866 5.357 40 0 GKABMN Cc1cc2nc(-c3cc(N)cc(-c4nc5c(cc(C)cc5C)[nH]4)c3)[nH]c2c(C)c1 ZINC000216880981 209177985 /nfs/dbraw/zinc/17/79/85/209177985.db2.gz NNXCMNVDXHSFDN-UHFFFAOYSA-N 0 1 381.483 5.589 40 0 GKABMN Cc1cc2nc(-c3cc(N)cc(-c4nc5cc(C)cc(C)c5[nH]4)c3)[nH]c2c(C)c1 ZINC000216880981 209177987 /nfs/dbraw/zinc/17/79/87/209177987.db2.gz NNXCMNVDXHSFDN-UHFFFAOYSA-N 0 1 381.483 5.589 40 0 GKABMN CC(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000014221144 204529767 /nfs/dbraw/zinc/52/97/67/204529767.db2.gz SAZVQFCPJSQHMK-UHFFFAOYSA-N 0 1 377.815 5.283 40 0 GKABMN C/C(=C\CC/C(C)=C\CCC1=CC(=O)O[C@@H]1O)CCC1=C(C)CCCC1(C)C ZINC000017188465 204609470 /nfs/dbraw/zinc/60/94/70/204609470.db2.gz JPWPYTMXSXYUPG-OMDFOSKISA-N 0 1 386.576 6.548 40 0 GKABMN Cc1cccc(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c1C ZINC000225265828 206041893 /nfs/dbraw/zinc/04/18/93/206041893.db2.gz NGJNSFNVFMMKRK-UHFFFAOYSA-N 0 1 375.859 5.752 40 0 GKABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)[nH]c2c1 ZINC000225262163 206042545 /nfs/dbraw/zinc/04/25/45/206042545.db2.gz YBARCBVERQEVRG-UHFFFAOYSA-N 0 1 396.277 6.097 40 0 GKABMN Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1F ZINC000225603506 206060111 /nfs/dbraw/zinc/06/01/11/206060111.db2.gz CMXOBLDIZPQCLG-UHFFFAOYSA-N 0 1 391.851 5.381 40 0 GKABMN Cc1ccc([C@@H]2CCC[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)C2)nc1 ZINC000257333823 206181071 /nfs/dbraw/zinc/18/10/71/206181071.db2.gz YDFFFBOCYOYUBI-OAQYLSRUSA-N 0 1 386.495 5.135 40 0 GKABMN Nc1cc(-c2nc3ccc(Cl)cc3[nH]2)cc(-c2nc3cc(Cl)ccc3[nH]2)c1 ZINC000216881035 206253481 /nfs/dbraw/zinc/25/34/81/206253481.db2.gz XGQNYVCQJWWFFF-UHFFFAOYSA-N 0 1 394.265 5.662 40 0 GKABMN Clc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c(Br)c1 ZINC000226342814 211482017 /nfs/dbraw/zinc/48/20/17/211482017.db2.gz QOKBIOZDZKUIIV-UHFFFAOYSA-N 0 1 383.676 6.313 40 0 GKABMN O=C1c2ccccc2[C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N12 ZINC000100424190 211386179 /nfs/dbraw/zinc/38/61/79/211386179.db2.gz ITUQMZDHPCNKEZ-FATZIPQQSA-N 0 1 382.419 5.457 40 0 GKABMN FC(F)(F)c1ccc(Cc2cccc([C@@H]3CCCN3Cc3ccccn3)n2)cc1 ZINC000072357722 211098975 /nfs/dbraw/zinc/09/89/75/211098975.db2.gz PWLGPCIMFGIJQW-QFIPXVFZSA-N 0 1 397.444 5.423 40 0 GKABMN FC(F)(F)c1ccc(Cc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357671 211098806 /nfs/dbraw/zinc/09/88/06/211098806.db2.gz WMWSLPKHIYTCRD-QFIPXVFZSA-N 0 1 397.444 5.423 40 0 GKABMN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(Sc3ccccc3)c2[nH+]1 ZINC000078401756 208063510 /nfs/dbraw/zinc/06/35/10/208063510.db2.gz RUXLJSAERZMIGR-UHFFFAOYSA-N 0 1 386.476 6.136 40 0 GKABMN Cc1ncc(CN2CCC[C@H]2c2cc(Cc3cccc(F)c3)cc(C)n2)s1 ZINC000019691917 210282453 /nfs/dbraw/zinc/28/24/53/210282453.db2.gz SNONUFCCQHKNOP-QFIPXVFZSA-N 0 1 381.520 5.222 40 0 GKABMN Cc1c(CN2CCC[C@H]2c2cc(Cc3ccccc3Cl)cc(C)n2)cnn1C ZINC000019690882 210281516 /nfs/dbraw/zinc/28/15/16/210281516.db2.gz OVPWPNODHQUBCO-QHCPKHFHSA-N 0 1 394.950 5.013 40 0 GKABMN COc1cc(CNCc2ccccc2Cl)ccc1OCCc1ccccc1 ZINC000007540064 221001061 /nfs/dbraw/zinc/00/10/61/221001061.db2.gz HUUDWMAHPBYUPW-UHFFFAOYSA-N 0 1 381.903 5.260 40 0 GKABMN CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1ccccc1 ZINC000008254082 221033227 /nfs/dbraw/zinc/03/32/27/221033227.db2.gz YELQWPSRYAHCJM-UHFFFAOYSA-N 0 1 399.893 5.747 40 0 GKABMN COc1c(Br)cc(Br)cc1CN[C@H](C)c1ccccc1 ZINC000008535307 221043294 /nfs/dbraw/zinc/04/32/94/221043294.db2.gz NXGGMAMYLDTACV-LLVKDONJSA-N 0 1 399.126 5.071 40 0 GKABMN COc1ccc(-c2cccc(CN[C@H](C)c3nc4ccccc4n3C(C)C)c2)cc1 ZINC000257308233 209072254 /nfs/dbraw/zinc/07/22/54/209072254.db2.gz TVXYUIPTCAZTCB-LJQANCHMSA-N 0 1 399.538 6.144 40 0 GKABMN CCc1ccc2[nH]c(=O)c(CNc3ccc(N4C[C@H](C)C[C@H](C)C4)cc3)cc2c1 ZINC000057718243 136153799 /nfs/dbraw/zinc/15/37/99/136153799.db2.gz HMBIPVPERAGJQZ-HDICACEKSA-N 0 1 389.543 5.185 40 0 GKABMN CCc1ccc2[nH]c(=O)c(CNc3ccc(N4C[C@@H](C)C[C@H](C)C4)cc3)cc2c1 ZINC000057718252 136153928 /nfs/dbraw/zinc/15/39/28/136153928.db2.gz HMBIPVPERAGJQZ-ROUUACIJSA-N 0 1 389.543 5.185 40 0 GKABMN Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4C[C@@H](C)C[C@H](C)C4)cc3)cc2c1 ZINC000057718290 136153966 /nfs/dbraw/zinc/15/39/66/136153966.db2.gz JAKUALHFHAQFEJ-ROUUACIJSA-N 0 1 389.543 5.239 40 0 GKABMN CNc1ncccc1CN1CCCC[C@@H]1c1ccc(-c2cccc(F)c2)nc1 ZINC000257316492 209074300 /nfs/dbraw/zinc/07/43/00/209074300.db2.gz VFVYGQPCLVQUGQ-JOCHJYFZSA-N 0 1 376.479 5.052 40 0 GKABMN COc1ccc(CN2CCC[C@H]2c2cccc(Cc3ccccc3OC)n2)cc1 ZINC000072357535 222239212 /nfs/dbraw/zinc/23/92/12/222239212.db2.gz RZAVYUIVJGCCPJ-DEOSSOPVSA-N 0 1 388.511 5.027 40 0 GKABMN CC1=C[C@@H](CNC(=O)C2CCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 ZINC000072320863 560077824 /nfs/dbraw/zinc/07/78/24/560077824.db2.gz MUSMQWXDXNKRSS-BJLQDIEVSA-N 0 1 397.538 5.015 40 0 biogenic,in-vitro GKABMN COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1Cc1ccccc1Cl ZINC000005163631 570245852 /nfs/dbraw/zinc/24/58/52/570245852.db2.gz BUZOOTVRWDNERF-OIBXWCBGSA-N 0 1 385.935 5.217 40 0 GKABMN CCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1Cc1ccccc1 ZINC000072214788 570314815 /nfs/dbraw/zinc/31/48/15/570314815.db2.gz LPEPAOKQGHIDIQ-HXUWFJFHSA-N 0 1 381.520 5.180 40 0 GKABMN CCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072214787 570314827 /nfs/dbraw/zinc/31/48/27/570314827.db2.gz LPEPAOKQGHIDIQ-FQEVSTJZSA-N 0 1 381.520 5.180 40 0 GKABMN CC(C)(C)OC(=O)N(c1ncccc1[C@H]1CCCN1Cc1ccccc1)C1CC1 ZINC000072215372 570315830 /nfs/dbraw/zinc/31/58/30/570315830.db2.gz RVQVYOCXSALNIF-OAQYLSRUSA-N 0 1 393.531 5.323 40 0 GKABMN CC(C)N1CCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)c1ccccc1 ZINC000072215862 570316835 /nfs/dbraw/zinc/31/68/35/570316835.db2.gz PJTGSHQJAQCPKE-FQEVSTJZSA-N 0 1 381.520 5.700 40 0 GKABMN CC(C)N1CCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)c1ccccc1 ZINC000072215861 570316906 /nfs/dbraw/zinc/31/69/06/570316906.db2.gz PJTGSHQJAQCPKE-HXUWFJFHSA-N 0 1 381.520 5.700 40 0 GKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000004257592 570364062 /nfs/dbraw/zinc/36/40/62/570364062.db2.gz GCJFWCCEHONXST-VWNXMTODSA-N 0 1 382.463 5.082 40 0 GKABMN Cc1cccc(N(CC(=O)Nc2c(C)cc(C)cc2C)c2n[nH]c(=S)s2)c1 ZINC000008414501 570378986 /nfs/dbraw/zinc/37/89/86/570378986.db2.gz OJMHDELTOBPQPJ-UHFFFAOYSA-N 0 1 398.557 5.211 40 0 GKABMN Cc1ccc(NC(=S)N2CCC[C@@H](c3nc4ccc(Cl)cc4[nH]3)C2)cc1C ZINC000004858964 570413021 /nfs/dbraw/zinc/41/30/21/570413021.db2.gz VRHPDFATWFQSQW-OAHLLOKOSA-N 0 1 398.963 5.410 40 0 GKABMN O=C(Nc1cccc(Cl)c1Cl)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039755007 570447850 /nfs/dbraw/zinc/44/78/50/570447850.db2.gz PDRJMMYJGIWFEX-UHFFFAOYSA-N 0 1 397.733 5.498 40 0 GKABMN Clc1cc2nc(-c3cccc(Br)c3)[nH]c2c(Br)c1 ZINC000226342992 570459903 /nfs/dbraw/zinc/45/99/03/570459903.db2.gz NOWITZVPHXNWLG-UHFFFAOYSA-N 0 1 386.474 5.408 40 0 GKABMN Clc1cc2nc(-c3ccccc3Br)[nH]c2c(Br)c1 ZINC000226343003 570459961 /nfs/dbraw/zinc/45/99/61/570459961.db2.gz FPQICLDYBRPRCX-UHFFFAOYSA-N 0 1 386.474 5.408 40 0 GKABMN Cc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1C ZINC000223470053 570468012 /nfs/dbraw/zinc/46/80/12/570468012.db2.gz VWUHJVSRCPWEQY-IBGZPJMESA-N 0 1 398.978 5.355 40 0 GKABMN O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1-c1ccccc1 ZINC000000873351 570503118 /nfs/dbraw/zinc/50/31/18/570503118.db2.gz WULNLAYBRJBGOU-UHFFFAOYSA-N 0 1 384.523 5.247 40 0 GKABMN Cc1ccc(CNCc2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000007525162 570507054 /nfs/dbraw/zinc/50/70/54/570507054.db2.gz BIKUMKYMXDMHLQ-UHFFFAOYSA-N 0 1 386.322 6.171 40 0 GKABMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3c(Cl)cccc3Cl)n2)cc1 ZINC000009199726 570552312 /nfs/dbraw/zinc/55/23/12/570552312.db2.gz BIXSXKGYKDVYJA-UHFFFAOYSA-N 0 1 392.355 6.368 40 0 GKABMN CC(C)c1ccc(NC(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1 ZINC000001327352 570566969 /nfs/dbraw/zinc/56/69/69/570566969.db2.gz JUYVUVYISYGJQY-UHFFFAOYSA-N 0 1 396.922 5.751 40 0 GKABMN CC[C@H](NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(C)c(C)c1 ZINC000044856511 570637038 /nfs/dbraw/zinc/63/70/38/570637038.db2.gz UTADNMUXXREGFP-QHCPKHFHSA-N 0 1 398.978 5.436 40 0 GKABMN COc1ccc(-c2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)cc1 ZINC000004854735 570638402 /nfs/dbraw/zinc/63/84/02/570638402.db2.gz OYICNOJNGBBKGC-UHFFFAOYSA-N 0 1 395.289 6.726 40 0 GKABMN CCc1ccc(NC(=S)N2CCC[C@H](c3nc4ccc(C)cc4[nH]3)C2)cc1 ZINC000004858935 570639185 /nfs/dbraw/zinc/63/91/85/570639185.db2.gz LHBCPXVPLNJOTP-KRWDZBQOSA-N 0 1 378.545 5.010 40 0 GKABMN Cc1ccc2nc([C@@H]3CCCN(C(=S)Nc4cccc(Cl)c4)C3)[nH]c2c1 ZINC000005988494 570666455 /nfs/dbraw/zinc/66/64/55/570666455.db2.gz PWSRPKWOOUFECU-CQSZACIVSA-N 0 1 384.936 5.101 40 0 GKABMN O=C1N=C(Nc2cccc(Cl)c2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000008686960 570681504 /nfs/dbraw/zinc/68/15/04/570681504.db2.gz DPKDYPIAZMULJG-CYBMUJFWSA-N 0 1 385.703 5.299 40 0 aggregator GKABMN O=C1N=C(Nc2cccc(Cl)c2)SC1Cc1cccc(Cl)c1Cl ZINC000008686960 570681507 /nfs/dbraw/zinc/68/15/07/570681507.db2.gz DPKDYPIAZMULJG-CYBMUJFWSA-N 0 1 385.703 5.299 40 0 aggregator GKABMN O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000013670212 570770334 /nfs/dbraw/zinc/77/03/34/570770334.db2.gz GJRRVJRFKBIBJG-UHFFFAOYSA-N 0 1 386.300 5.116 40 0 GKABMN Clc1ccc(-c2ccc(CNCc3cccnc3)o2)c(Br)c1 ZINC000020158464 570942423 /nfs/dbraw/zinc/94/24/23/570942423.db2.gz SXPLKMNEMJYZMW-UHFFFAOYSA-N 0 1 377.669 5.047 40 0 GKABMN Cc1ccc(CN(Cc2ccncc2)Cc2cccc(Oc3ncccn3)c2)cc1 ZINC000019210163 570959975 /nfs/dbraw/zinc/95/99/75/570959975.db2.gz OJCOQPPQWMIBAL-UHFFFAOYSA-N 0 1 396.494 5.175 40 0 GKABMN Cc1ccc([C@@H](Cc2ccsc2)NCc2ccccc2N2CCCC2)nc1 ZINC000019215573 570961797 /nfs/dbraw/zinc/96/17/97/570961797.db2.gz ATWOWVJPZRRBOL-JOCHJYFZSA-N 0 1 377.557 5.125 40 0 GKABMN COc1ccccc1C1(NCc2ccccc2OCc2ccccn2)CCCC1 ZINC000019569186 571009296 /nfs/dbraw/zinc/00/92/96/571009296.db2.gz WWZBZAMRKDZCNI-UHFFFAOYSA-N 0 1 388.511 5.228 40 0 GKABMN Cc1ncc(CN2CCC[C@@H]2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)s1 ZINC000019691976 571029648 /nfs/dbraw/zinc/02/96/48/571029648.db2.gz WDHRUBROCGNKAQ-JOCHJYFZSA-N 0 1 397.975 5.736 40 0 GKABMN Cc1noc2nc([C@@H]3CCCN(Cc4cccc(F)c4F)C3)cc(C(F)F)c12 ZINC000019564349 210263034 /nfs/dbraw/zinc/26/30/34/210263034.db2.gz LZZMFSUUVBLELK-GFCCVEGCSA-N 0 1 393.384 5.127 40 0 GKABMN O=C(Nc1ccc2ccccc2c1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039761860 230928225 /nfs/dbraw/zinc/92/82/25/230928225.db2.gz RCZCLZPZPIAPSG-UHFFFAOYSA-N 0 1 378.903 5.344 40 0 GKABMN Cc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039772926 230928778 /nfs/dbraw/zinc/92/87/78/230928778.db2.gz HZNJCBGZEFZXEV-UHFFFAOYSA-N 0 1 377.315 5.153 40 0 GKABMN COc1ccc2[nH]c(CN[C@@H](Cc3ccsc3)c3ccc(C)cn3)c(C)c2c1 ZINC000019215424 210230366 /nfs/dbraw/zinc/23/03/66/210230366.db2.gz YMFDMZIJWASXNV-QFIPXVFZSA-N 0 1 391.540 5.323 40 0 GKABMN Cc1cc(C[C@@H]2CCC[C@H]2N(Cc2ccncc2)Cc2cc(F)ccc2F)on1 ZINC000019120470 210224622 /nfs/dbraw/zinc/22/46/22/210224622.db2.gz BUJGPAIBXXOKFO-FDDCHVKYSA-N 0 1 397.469 5.070 40 0 GKABMN Cc1cc(Cl)ccc1N1C(C)=CC(=O)N(c2ccc3ccccc3c2)[P@H]1=O ZINC000005540599 204138633 /nfs/dbraw/zinc/13/86/33/204138633.db2.gz REHNHMJXPZMJHV-UHFFFAOYSA-N 0 1 396.814 5.948 40 0 GKABMN Clc1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c(Cl)c1 ZINC000007539035 204242997 /nfs/dbraw/zinc/24/29/97/204242997.db2.gz GLZQCGVDGBRGRA-UHFFFAOYSA-N 0 1 376.239 5.272 40 0 GKABMN Cc1ccc([C@@H](C)NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1C ZINC000044856355 205087782 /nfs/dbraw/zinc/08/77/82/205087782.db2.gz IEKUYEVVMYWENW-GOSISDBHSA-N 0 1 384.951 5.046 40 0 GKABMN CC(C)C[C@@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000044936845 205090932 /nfs/dbraw/zinc/09/09/32/205090932.db2.gz UHORFVJARKYDLK-HSZRJFAPSA-N 0 1 398.978 5.456 40 0 GKABMN O=C(CCc1ccc(Cl)cc1)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2)C1 ZINC000072380387 205339413 /nfs/dbraw/zinc/33/94/13/205339413.db2.gz CTBMJPVQDVZYMS-LJQANCHMSA-N 0 1 393.918 5.069 40 0 GKABMN Cc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2c(C)c1 ZINC000070462777 206208585 /nfs/dbraw/zinc/20/85/85/206208585.db2.gz OCUVNIRZDLXTBH-UHFFFAOYSA-N 0 1 382.632 5.105 40 0 GKABMN CCc1sc(-c2cc3ccc(O)cc3oc2=O)nc1-c1ccc(Cl)cc1 ZINC000000869183 211491634 /nfs/dbraw/zinc/49/16/34/211491634.db2.gz WPUNCLTUGOOMRT-UHFFFAOYSA-N 0 1 383.856 5.505 40 0 GKABMN CC(C)C(=O)Nc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1 ZINC000090615759 211188631 /nfs/dbraw/zinc/18/86/31/211188631.db2.gz MHCCJNLNUNATSU-UHFFFAOYSA-N 0 1 398.466 5.077 40 0 GKABMN CNc1ncccc1CN1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1 ZINC000072358227 211098417 /nfs/dbraw/zinc/09/84/17/211098417.db2.gz JBAAZLVDNYWJPA-QFIPXVFZSA-N 0 1 392.934 5.100 40 0 GKABMN Clc1ccccc1CSc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000019927799 207170401 /nfs/dbraw/zinc/17/04/01/207170401.db2.gz QWAOGYRTVWFLHH-UHFFFAOYSA-N 0 1 380.698 5.180 40 0 GKABMN CCc1nnc(SCc2ccc(NC(=O)c3cccc4ccccc43)cc2)[nH]1 ZINC000020611447 207207293 /nfs/dbraw/zinc/20/72/93/207207293.db2.gz FQIYIXMEXZNFQP-UHFFFAOYSA-N 0 1 388.496 5.065 40 0 GKABMN CCc1n[nH]c(SCc2ccc(NC(=O)c3cccc4ccccc43)cc2)n1 ZINC000020611447 207207298 /nfs/dbraw/zinc/20/72/98/207207298.db2.gz FQIYIXMEXZNFQP-UHFFFAOYSA-N 0 1 388.496 5.065 40 0 GKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000100998551 208386404 /nfs/dbraw/zinc/38/64/04/208386404.db2.gz GCJFWCCEHONXST-ISKFKSNPSA-N 0 1 382.463 5.082 40 0 GKABMN Clc1ccc(CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000019927795 210308349 /nfs/dbraw/zinc/30/83/49/210308349.db2.gz NJADEGZQOLYMCK-UHFFFAOYSA-N 0 1 380.698 5.180 40 0 GKABMN Cc1noc(C)c1-c1cccc(C[C@@H]2CCN(Cc3ccc(Cl)cc3F)C2)n1 ZINC000257243879 209059157 /nfs/dbraw/zinc/05/91/57/209059157.db2.gz 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ZINC000225265096 206042105 /nfs/dbraw/zinc/04/21/05/206042105.db2.gz NIZSEDLHXCVBCA-UHFFFAOYSA-N 0 1 379.891 5.504 40 0 GKABMN CN(C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)c1ccc(F)cc1 ZINC000225907676 206083577 /nfs/dbraw/zinc/08/35/77/206083577.db2.gz JTSRQCNOSVMAIE-HNNXBMFYSA-N 0 1 395.305 5.008 40 0 GKABMN CC(C)(C)c1ccc(NC(=O)c2cc(=O)c3ccccc3[nH]2)c(C(C)(C)C)c1O ZINC000299754548 206184693 /nfs/dbraw/zinc/18/46/93/206184693.db2.gz LLDRUIYRPIIWSI-UHFFFAOYSA-N 0 1 392.499 5.493 40 0 GKABMN O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cccc2ccccc21 ZINC000006496668 206652778 /nfs/dbraw/zinc/65/27/78/206652778.db2.gz OHLBITVALFLJBO-UHFFFAOYSA-N 0 1 394.887 5.009 40 0 GKABMN Fc1ccc(CN(Cc2ccsc2)[C@@H]2COC[C@H]2c2ccc(F)cc2)cc1 ZINC000019333682 207117236 /nfs/dbraw/zinc/11/72/36/207117236.db2.gz YUMQYOQKUHZBOX-FCHUYYIVSA-N 0 1 385.479 5.211 40 0 GKABMN COc1ccc(CNCc2cc(Cl)ccc2OCc2ccc(F)cc2)cc1 ZINC000007538460 221001017 /nfs/dbraw/zinc/00/10/17/221001017.db2.gz WRMCGOLXIMMYHW-UHFFFAOYSA-N 0 1 385.866 5.357 40 0 GKABMN Cc1nc(SCc2c(Cl)cccc2Cl)[n-]c(=O)c1C[NH+]1CCCCC1 ZINC000013400456 221267968 /nfs/dbraw/zinc/26/79/68/221267968.db2.gz ZWYLZROGOPCZGA-UHFFFAOYSA-N 0 1 398.359 5.076 40 0 GKABMN Cc1csc([C@@H]2CCC[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)C2)n1 ZINC000257299451 209070271 /nfs/dbraw/zinc/07/02/71/209070271.db2.gz RQCTZFQMPUGXAL-LJQANCHMSA-N 0 1 392.524 5.196 40 0 GKABMN Cc1ccc2cc(CNc3ccc(N4C[C@H](C)C[C@H](C)C4)cc3)c(=O)[nH]c2c1C ZINC000057718271 136153804 /nfs/dbraw/zinc/15/38/04/136153804.db2.gz XTQJWYLKCGRLNW-CALCHBBNSA-N 0 1 389.543 5.239 40 0 GKABMN Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4C[C@@H](C)C[C@H](C)C4)cc3)cc12 ZINC000057718310 136153870 /nfs/dbraw/zinc/15/38/70/136153870.db2.gz MHLYIEOFRAMIOJ-IRXDYDNUSA-N 0 1 389.543 5.239 40 0 GKABMN Cc1cc(C)cc(N=C2C[C@H](c3ccccc3)N(c3cc(C)cc(C)c3)C2=O)c1 ZINC000103764563 534083373 /nfs/dbraw/zinc/08/33/73/534083373.db2.gz MSALZRZHAZMXKA-RUZDIDTESA-N 0 1 382.507 6.004 40 0 GKABMN O=C(Nc1ccccc1C(F)(F)F)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039753282 534385263 /nfs/dbraw/zinc/38/52/63/534385263.db2.gz QCOYLMJGQUJNIB-UHFFFAOYSA-N 0 1 396.840 5.210 40 0 GKABMN Cc1cccc(-c2n[nH]c(SCC(=O)c3ccc(Cl)cc3Cl)n2)c1 ZINC000019927267 570229941 /nfs/dbraw/zinc/22/99/41/570229941.db2.gz AUPNSPYCDREGMY-UHFFFAOYSA-N 0 1 378.284 5.062 40 0 GKABMN CC(C)c1ccc(C[C@H]2CN(C)C[C@H](Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001626846 570266369 /nfs/dbraw/zinc/26/63/69/570266369.db2.gz IRROJJKZRAYGGH-DQEYMECFSA-N 0 1 377.572 5.466 40 0 GKABMN CC(C)c1ccc(C[C@@H]2CN(C)C[C@H](Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001626844 570266468 /nfs/dbraw/zinc/26/64/68/570266468.db2.gz IRROJJKZRAYGGH-PLQXJYEYSA-N 0 1 377.572 5.466 40 0 GKABMN Cc1ccc([C@](O)(c2ccccc2)[C@@H]2[C@H](c3ccccc3)N2C2CCCCC2)cc1 ZINC000001690379 570267368 /nfs/dbraw/zinc/26/73/68/570267368.db2.gz HRBNJDCFKNWDAL-YAZNYETNSA-N 0 1 397.562 5.989 40 0 GKABMN Clc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1Cl ZINC000020765218 570282986 /nfs/dbraw/zinc/28/29/86/570282986.db2.gz HAMUIAWQOQEKJL-UHFFFAOYSA-N 0 1 388.117 5.925 40 0 GKABMN Clc1cccc(Cl)c1CSc1nc2ccc(Br)cc2[nH]1 ZINC000020765406 570282939 /nfs/dbraw/zinc/28/29/39/570282939.db2.gz AEAPTZCHVSPAPN-UHFFFAOYSA-N 0 1 388.117 5.925 40 0 GKABMN Clc1cc(Br)ccc1-c1ccc(CNCc2ccccc2)o1 ZINC000020875586 570288073 /nfs/dbraw/zinc/28/80/73/570288073.db2.gz RDDJGJLXJSDAPN-UHFFFAOYSA-N 0 1 376.681 5.652 40 0 GKABMN CCCN1CCCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215641 570313734 /nfs/dbraw/zinc/31/37/34/570313734.db2.gz YXLURSBEFYEVSZ-FQEVSTJZSA-N 0 1 387.568 5.703 40 0 GKABMN CCCN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215640 570313752 /nfs/dbraw/zinc/31/37/52/570313752.db2.gz YXLURSBEFYEVSZ-HXUWFJFHSA-N 0 1 387.568 5.703 40 0 GKABMN CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072214727 570314944 /nfs/dbraw/zinc/31/49/44/570314944.db2.gz XKJOQVFCTQOCIG-NRFANRHFSA-N 0 1 395.547 5.570 40 0 GKABMN CC(C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1Cc1ccccc1 ZINC000072214908 570315443 /nfs/dbraw/zinc/31/54/43/570315443.db2.gz 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570397522 /nfs/dbraw/zinc/39/75/22/570397522.db2.gz RIUDBSZJXQZQGO-UHFFFAOYSA-N 0 1 376.458 6.018 40 0 GKABMN O=C(NCc1ccc2ccccc2c1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000222799850 570426453 /nfs/dbraw/zinc/42/64/53/570426453.db2.gz DFKDXKJFLOUFLG-UHFFFAOYSA-N 0 1 392.930 5.022 40 0 GKABMN Cc1ccc2nc([C@H]3CCCN(C(=S)Nc4ccc(C)cc4C)C3)[nH]c2c1 ZINC000039382441 570444811 /nfs/dbraw/zinc/44/48/11/570444811.db2.gz VWITXTZJFIPZQI-KRWDZBQOSA-N 0 1 378.545 5.065 40 0 GKABMN CCCCc1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000039763204 570445901 /nfs/dbraw/zinc/44/59/01/570445901.db2.gz HTWOGDDGOLJVAD-UHFFFAOYSA-N 0 1 384.951 5.533 40 0 GKABMN Cc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1Cl ZINC000039773145 570446408 /nfs/dbraw/zinc/44/64/08/570446408.db2.gz CGSDIUHAHIGUQI-UHFFFAOYSA-N 0 1 377.315 5.153 40 0 GKABMN Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 ZINC000039768071 570446556 /nfs/dbraw/zinc/44/65/56/570446556.db2.gz DKVCCXDJMMXHMJ-GOSISDBHSA-N 0 1 384.951 5.046 40 0 GKABMN O=C(Nc1ccccc1C(F)(F)F)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039744986 570447053 /nfs/dbraw/zinc/44/70/53/570447053.db2.gz KDJSHJPSIWVNSA-UHFFFAOYSA-N 0 1 396.840 5.210 40 0 GKABMN O=C(Nc1cc(Cl)ccc1Cl)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039748984 570447444 /nfs/dbraw/zinc/44/74/44/570447444.db2.gz ZCGGTGXLDNKOHT-UHFFFAOYSA-N 0 1 397.733 5.498 40 0 GKABMN CCc1cccc(CC)c1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039753115 570447563 /nfs/dbraw/zinc/44/75/63/570447563.db2.gz FFCUXPPGAQUNTD-UHFFFAOYSA-N 0 1 384.951 5.316 40 0 GKABMN COc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c(Br)c1 ZINC000226342631 570460923 /nfs/dbraw/zinc/46/09/23/570460923.db2.gz DOHZGLFMHCRTKB-UHFFFAOYSA-N 0 1 379.257 5.668 40 0 GKABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000223436105 570466101 /nfs/dbraw/zinc/46/61/01/570466101.db2.gz GPYMLOSBJAVKPS-UHFFFAOYSA-N 0 1 382.721 5.170 40 0 GKABMN Cc1cc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1C ZINC000223470324 570467744 /nfs/dbraw/zinc/46/77/44/570467744.db2.gz 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5.128 40 0 GKABMN CC(C)C[C@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000044936841 570644475 /nfs/dbraw/zinc/64/44/75/570644475.db2.gz UHORFVJARKYDLK-QHCPKHFHSA-N 0 1 398.978 5.456 40 0 GKABMN CCSc1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000044938616 570644824 /nfs/dbraw/zinc/64/48/24/570644824.db2.gz XBGKIHUIDZKING-UHFFFAOYSA-N 0 1 388.964 5.303 40 0 GKABMN Cc1cc2nc(-c3ccc(Br)cc3Br)[nH]c2c(C)c1 ZINC000073638284 570663760 /nfs/dbraw/zinc/66/37/60/570663760.db2.gz SGKLJNCYFMZDIG-UHFFFAOYSA-N 0 1 380.083 5.372 40 0 GKABMN Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c1 ZINC000009062621 570773742 /nfs/dbraw/zinc/77/37/42/570773742.db2.gz FELIMUXWTAYXJD-SFHVURJKSA-N 0 1 384.951 5.046 40 0 GKABMN Cc1ccc2nc([C@@H]3CCCN(C(=S)Nc4ccc(C)cc4C)C3)[nH]c2c1 ZINC000013471844 570847847 /nfs/dbraw/zinc/84/78/47/570847847.db2.gz VWITXTZJFIPZQI-QGZVFWFLSA-N 0 1 378.545 5.065 40 0 GKABMN COc1ccc(CN(Cc2ccncc2)Cc2ccc(C(C)C)cc2)cc1OC ZINC000013989911 570868343 /nfs/dbraw/zinc/86/83/43/570868343.db2.gz RHBHRLPVIWYIOI-UHFFFAOYSA-N 0 1 390.527 5.425 40 0 GKABMN Clc1ccccc1CNCc1c(OCc2ccccc2)ccc2ccccc21 ZINC000016480651 570925964 /nfs/dbraw/zinc/92/59/64/570925964.db2.gz GLAHVYLMVGTPCJ-UHFFFAOYSA-N 0 1 387.910 6.362 40 0 GKABMN Fc1cc(CN(Cc2ccccc2)Cc2ccccc2)ccc1Br ZINC000199826224 570951564 /nfs/dbraw/zinc/95/15/64/570951564.db2.gz WLYCNYYOVPCOPY-UHFFFAOYSA-N 0 1 384.292 5.791 40 0 GKABMN c1cc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)cs1 ZINC000019346367 570978168 /nfs/dbraw/zinc/97/81/68/570978168.db2.gz BANPSUIWARCLKP-SFHVURJKSA-N 0 1 382.485 5.249 40 0 GKABMN CCCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2Cc2ccccc2F)n1 ZINC000019525608 570997237 /nfs/dbraw/zinc/99/72/37/570997237.db2.gz PHKCFBVDEGJMGS-QFIPXVFZSA-N 0 1 390.506 5.357 40 0 GKABMN Cc1noc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2ccc(C(C)C)cc2)c1C ZINC000019557944 571004000 /nfs/dbraw/zinc/00/40/00/571004000.db2.gz LBDXQRGBKBDNSI-NRFANRHFSA-N 0 1 378.520 5.532 40 0 GKABMN Cc1noc(-c2c[nH]nc2[C@H]2CCCN2Cc2cccc(Cl)c2Cl)c1C ZINC000019558090 571004027 /nfs/dbraw/zinc/00/40/27/571004027.db2.gz KFXRINZZPOXICE-MRXNPFEDSA-N 0 1 391.302 5.325 40 0 GKABMN Cc1c(CN2CCC[C@H]2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)cnn1C ZINC000019690879 571029181 /nfs/dbraw/zinc/02/91/81/571029181.db2.gz OHNZUEQGJCCVMR-QHCPKHFHSA-N 0 1 394.950 5.013 40 0 GKABMN Cc1cc(C(=O)N[C@@H](C)c2cc3cc(Cl)ccc3o2)c(CN2CCCC2)o1 ZINC000019567819 210266726 /nfs/dbraw/zinc/26/67/26/210266726.db2.gz PGVDHNUPLSTNNG-AWEZNQCLSA-N 0 1 386.879 5.074 40 0 GKABMN Cc1noc(-c2c[nH]nc2[C@H]2CCCCN2Cc2c(F)cccc2Cl)c1C ZINC000019557914 210264016 /nfs/dbraw/zinc/26/40/16/210264016.db2.gz DYJKBGVUCYHVMM-GOSISDBHSA-N 0 1 388.874 5.201 40 0 GKABMN c1ccc2c(c1)cccc2CSc1nc(C23CC4CC(CC(C4)C2)C3)n[nH]1 ZINC000408580098 231066911 /nfs/dbraw/zinc/06/69/11/231066911.db2.gz ADNWSIQMRVWQRL-UHFFFAOYSA-N 0 1 375.541 5.718 40 0 GKABMN CC(C)(C)c1ccc(CN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000019366012 210244982 /nfs/dbraw/zinc/24/49/82/210244982.db2.gz PSRVWPSWGVQKTH-UHFFFAOYSA-N 0 1 378.604 5.599 40 0 GKABMN Fc1ccc([C@@H]2COC[C@H]2N(Cc2ccncc2)Cc2ccc(Cl)cc2)cc1 ZINC000019333673 210242329 /nfs/dbraw/zinc/24/23/29/210242329.db2.gz JFRBHYRFRWXIMT-XZOQPEGZSA-N 0 1 396.893 5.059 40 0 GKABMN O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000004215442 204033238 /nfs/dbraw/zinc/03/32/38/204033238.db2.gz OCXLBOACUPDBRL-UHFFFAOYSA-N 0 1 387.882 5.037 40 0 in-man GKABMN Cc1ccc(NC(=S)N2CCC[C@H](c3nc4ccc(Cl)cc4[nH]3)C2)cc1C ZINC000004858963 204083140 /nfs/dbraw/zinc/08/31/40/204083140.db2.gz VRHPDFATWFQSQW-HNNXBMFYSA-N 0 1 398.963 5.410 40 0 GKABMN COc1cccc(CN[C@@H](C)c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000008534277 204279702 /nfs/dbraw/zinc/27/97/02/204279702.db2.gz WPHRQDWLEVNQJR-KRWDZBQOSA-N 0 1 381.903 5.778 40 0 GKABMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000009199351 204301762 /nfs/dbraw/zinc/30/17/62/204301762.db2.gz WWMFDKPKXGQHGL-UHFFFAOYSA-N 0 1 392.355 6.368 40 0 GKABMN O=C(NC(=O)c1ccccc1SCc1ccccc1)SCc1ccccc1 ZINC000040385364 205062639 /nfs/dbraw/zinc/06/26/39/205062639.db2.gz LXUMWLSVOQOFGN-UHFFFAOYSA-N 0 1 393.533 5.762 40 0 GKABMN Cc1ccc([C@@H](C)NC(=O)C2CCN(Cc3ccccc3Cl)CC2)c(C)c1 ZINC000044934898 205090469 /nfs/dbraw/zinc/09/04/69/205090469.db2.gz HAGGMPTXFPTFTL-GOSISDBHSA-N 0 1 384.951 5.046 40 0 GKABMN CC(=O)c1cccc(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c1 ZINC000225267674 206041832 /nfs/dbraw/zinc/04/18/32/206041832.db2.gz FAJMBSHNSVXHBE-UHFFFAOYSA-N 0 1 389.842 5.338 40 0 GKABMN Cc1ccc(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1C ZINC000225266006 206042040 /nfs/dbraw/zinc/04/20/40/206042040.db2.gz ZMQJEOVRWFEUCM-UHFFFAOYSA-N 0 1 375.859 5.752 40 0 GKABMN COc1ccc(C)cc1NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225267422 206042361 /nfs/dbraw/zinc/04/23/61/206042361.db2.gz MFHNDNYYONYFOV-UHFFFAOYSA-N 0 1 391.858 5.453 40 0 GKABMN CC(C)(C)Nc1nc(NNc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1 ZINC000329071232 206243900 /nfs/dbraw/zinc/24/39/00/206243900.db2.gz ZNWTXFHJNVJCFR-UHFFFAOYSA-N 0 1 394.228 5.452 40 0 GKABMN Cc1ccc(-c2nc([C@H](C)NC(=O)N(c3ccccc3)c3ccccc3)n[nH]2)cc1 ZINC000005001872 206261551 /nfs/dbraw/zinc/26/15/51/206261551.db2.gz JAHNUOYMFQAPSV-SFHVURJKSA-N 0 1 397.482 5.389 40 0 GKABMN Cc1ccc(-c2n[nH]c([C@H](C)NC(=O)N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000005001872 206261554 /nfs/dbraw/zinc/26/15/54/206261554.db2.gz JAHNUOYMFQAPSV-SFHVURJKSA-N 0 1 397.482 5.389 40 0 GKABMN C/C(=C\CCC1=CC(=O)O[C@@H]1O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C ZINC000005766341 206262552 /nfs/dbraw/zinc/26/25/52/206262552.db2.gz JPWPYTMXSXYUPG-XKILHPSWSA-N 0 1 386.576 6.548 40 0 biogenic,in-vivo GKABMN Cc1ccc(CN2CCC[C@H]2c2nnn3cc(-c4cccc(F)c4)ccc23)cc1 ZINC000096156566 211314472 /nfs/dbraw/zinc/31/44/72/211314472.db2.gz QRDSGGFHTAIRRB-QFIPXVFZSA-N 0 1 386.474 5.181 40 0 GKABMN Clc1cccc(-c2c[nH]nc2[C@@H]2CCCN2Cc2ccnc3ccccc23)c1 ZINC000072380372 211107797 /nfs/dbraw/zinc/10/77/97/211107797.db2.gz HKQCKKDZOQNOLT-QFIPXVFZSA-N 0 1 388.902 5.615 40 0 GKABMN FC(F)(F)c1ccc(Cc2cccc([C@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357672 211099029 /nfs/dbraw/zinc/09/90/29/211099029.db2.gz WMWSLPKHIYTCRD-JOCHJYFZSA-N 0 1 397.444 5.423 40 0 GKABMN Cc1noc(-c2c[nH]nc2[C@@H]2CCCCN2Cc2c(F)cccc2Cl)c1C ZINC000019557911 207132036 /nfs/dbraw/zinc/13/20/36/207132036.db2.gz DYJKBGVUCYHVMM-SFHVURJKSA-N 0 1 388.874 5.201 40 0 GKABMN Cc1c(CN2CCC[C@@H]2c2nc3ccccc3s2)c(-c2ccccc2)nn1C ZINC000019658570 207146270 /nfs/dbraw/zinc/14/62/70/207146270.db2.gz GLBRNIBIYXVGPA-HXUWFJFHSA-N 0 1 388.540 5.342 40 0 GKABMN CCn1cc(CN2CCCC[C@@H]2c2cc(-c3ccc(F)cc3)cc(C)n2)cn1 ZINC000072370047 208005990 /nfs/dbraw/zinc/00/59/90/208005990.db2.gz PLENARUWAHMHBG-HSZRJFAPSA-N 0 1 378.495 5.140 40 0 GKABMN COc1cc(C)ccc1CN1CCC[C@H]1c1cccc(Nc2nc(C)cs2)n1 ZINC000072375732 208007420 /nfs/dbraw/zinc/00/74/20/208007420.db2.gz OQFQNGUGHHEKPI-IBGZPJMESA-N 0 1 394.544 5.244 40 0 GKABMN COc1cccc(CNCc2ccc(F)cc2)c1OCc1ccc(Cl)cc1 ZINC000008495325 221042953 /nfs/dbraw/zinc/04/29/53/221042953.db2.gz VXRHUKUBCBZMBA-UHFFFAOYSA-N 0 1 385.866 5.357 40 0 GKABMN Cc1cnc(Nc2cc(C)nc([C@H]3CCCN(C(=O)C4CCCCC4)C3)c2)s1 ZINC000257327083 209075679 /nfs/dbraw/zinc/07/56/79/209075679.db2.gz WZWGPDYZEWKAPL-SFHVURJKSA-N 0 1 398.576 5.185 40 0 GKABMN FC(F)(F)c1ccc(Cc2cccc([C@@H]3CCCN3Cc3cccnc3)n2)cc1 ZINC000072357689 222240034 /nfs/dbraw/zinc/24/00/34/222240034.db2.gz QDSAPAYGHIORFN-QFIPXVFZSA-N 0 1 397.444 5.423 40 0 GKABMN CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CC[N@H+]1C/C=C/c1ccccc1 ZINC000006554646 560206065 /nfs/dbraw/zinc/20/60/65/560206065.db2.gz YHYQZSVKBBWONV-TXZWEJDASA-N 0 1 391.555 5.467 40 0 biogenic,in-vitro GKABMN CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CC[N@H+]1C/C=C/c1ccccc1 ZINC000006554656 560206133 /nfs/dbraw/zinc/20/61/33/560206133.db2.gz YHYQZSVKBBWONV-JAPVGVQISA-N 0 1 391.555 5.467 40 0 biogenic,in-vitro GKABMN CC(C)(C)c1cc(Cl)cc(Sc2cc(Cl)cc(C(C)(C)C)c2O)c1O ZINC000005434571 570254751 /nfs/dbraw/zinc/25/47/51/570254751.db2.gz STBISWCOPIJZJA-UHFFFAOYSA-N 0 1 399.383 7.151 40 0 GKABMN O=C(Nc1ccc(Cl)cc1)c1ccc(CSc2n[nH]c(=S)s2)cc1 ZINC000005634272 570272235 /nfs/dbraw/zinc/27/22/35/570272235.db2.gz OMXVTBSRJLUGHM-UHFFFAOYSA-N 0 1 393.946 5.025 40 0 GKABMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000100998550 570280277 /nfs/dbraw/zinc/28/02/77/570280277.db2.gz GCJFWCCEHONXST-LADGPHEKSA-N 0 1 382.463 5.082 40 0 GKABMN CC(C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1Cc1ccccc1 ZINC000072214907 570315265 /nfs/dbraw/zinc/31/52/65/570315265.db2.gz NEXDHCYZFWSCBD-NRFANRHFSA-N 0 1 395.547 5.569 40 0 GKABMN CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(C)C ZINC000072215059 570315369 /nfs/dbraw/zinc/31/53/69/570315369.db2.gz KWUPSOLEGLESKP-LJQANCHMSA-N 0 1 375.557 5.559 40 0 GKABMN CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(C)C ZINC000072215263 570315718 /nfs/dbraw/zinc/31/57/18/570315718.db2.gz WHYSFGGFJLOLIP-MJGOQNOKSA-N 0 1 375.557 5.557 40 0 GKABMN CCC[C@@]1(O)C[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C ZINC000004844923 570411636 /nfs/dbraw/zinc/41/16/36/570411636.db2.gz JNMBOTCAWAEZQM-MYDCNYLUSA-N 0 1 378.343 5.936 40 0 GKABMN Cc1ccc(-c2nc([C@@H](C)NC(=O)N(c3ccccc3)c3ccccc3)n[nH]2)cc1 ZINC000005001871 570421543 /nfs/dbraw/zinc/42/15/43/570421543.db2.gz JAHNUOYMFQAPSV-GOSISDBHSA-N 0 1 397.482 5.389 40 0 GKABMN Cc1ccc(-c2n[nH]c([C@@H](C)NC(=O)N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000005001871 570421546 /nfs/dbraw/zinc/42/15/46/570421546.db2.gz JAHNUOYMFQAPSV-GOSISDBHSA-N 0 1 397.482 5.389 40 0 GKABMN O=C(Nc1cc(Cl)ccc1Cl)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039762070 570445701 /nfs/dbraw/zinc/44/57/01/570445701.db2.gz NPLDSCSFJRRVPP-UHFFFAOYSA-N 0 1 397.733 5.498 40 0 GKABMN O=C(Nc1cc(Cl)ccc1Cl)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039762107 570445717 /nfs/dbraw/zinc/44/57/17/570445717.db2.gz QUSOCPZAFODJRZ-UHFFFAOYSA-N 0 1 397.733 5.498 40 0 GKABMN O=C(Nc1c(Cl)cccc1Cl)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039773540 570446357 /nfs/dbraw/zinc/44/63/57/570446357.db2.gz YJYMZRWHDMLVMJ-UHFFFAOYSA-N 0 1 397.733 5.498 40 0 GKABMN Cc1cc(Cl)ccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039754906 570447862 /nfs/dbraw/zinc/44/78/62/570447862.db2.gz VDBLAEWTYUDYEY-UHFFFAOYSA-N 0 1 377.315 5.153 40 0 GKABMN O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039759421 570450057 /nfs/dbraw/zinc/45/00/57/570450057.db2.gz FWYNNRAEBPMCSW-UHFFFAOYSA-N 0 1 396.840 5.210 40 0 GKABMN COc1ccc2c(c1OC)[C@H](C=C(c1ccccc1)c1ccccc1)CN(C)C2 ZINC000005722646 570453054 /nfs/dbraw/zinc/45/30/54/570453054.db2.gz BMBANZRNVKDGHZ-JOCHJYFZSA-N 0 1 385.507 5.365 40 0 GKABMN Clc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 ZINC000226236444 570458795 /nfs/dbraw/zinc/45/87/95/570458795.db2.gz JMVQUSJFNAGHGT-UHFFFAOYSA-N 0 1 389.023 5.141 40 0 GKABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000223436027 570466239 /nfs/dbraw/zinc/46/62/39/570466239.db2.gz JCAZVSYNIJXSOO-UHFFFAOYSA-N 0 1 382.721 5.170 40 0 GKABMN COC(c1ccccc1)(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)N1C1CCCCC1 ZINC000031719411 570505786 /nfs/dbraw/zinc/50/57/86/570505786.db2.gz JBAHSWIYXPCPOY-QZIBZCQVSA-N 0 1 397.562 6.335 40 0 GKABMN COc1cccc(CN[C@H](C)c2ccccc2)c1OCc1ccccc1Cl ZINC000008535349 570533507 /nfs/dbraw/zinc/53/35/07/570533507.db2.gz DCBRTVQIXWCSEV-QGZVFWFLSA-N 0 1 381.903 5.778 40 0 GKABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccc(C)c(Cl)c4)cc3)[nH]c2c1 ZINC000225262018 570560051 /nfs/dbraw/zinc/56/00/51/570560051.db2.gz IRRDRPVFFQDREM-UHFFFAOYSA-N 0 1 375.859 5.752 40 0 GKABMN CCCCc1ccc(NC(=O)c2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)cc1 ZINC000225263997 570560229 /nfs/dbraw/zinc/56/02/29/570560229.db2.gz MWFZCFDHNBTVJY-UHFFFAOYSA-N 0 1 383.495 6.133 40 0 GKABMN Cc1cccc(C)c1NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225265962 570560483 /nfs/dbraw/zinc/56/04/83/570560483.db2.gz VQCYHKPEGAKULI-UHFFFAOYSA-N 0 1 375.859 5.752 40 0 GKABMN Cc1ccc(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1Cl ZINC000225266747 570560541 /nfs/dbraw/zinc/56/05/41/570560541.db2.gz YUTFVLKGGNJAJP-UHFFFAOYSA-N 0 1 396.277 6.097 40 0 GKABMN Cc1cc(C)c(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c(C)c1 ZINC000225268899 570560554 /nfs/dbraw/zinc/56/05/54/570560554.db2.gz UWALCKUOYDBJPX-UHFFFAOYSA-N 0 1 389.886 6.061 40 0 GKABMN Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225266702 570560617 /nfs/dbraw/zinc/56/06/17/570560617.db2.gz KGIMKSAXWKSWSZ-UHFFFAOYSA-N 0 1 396.277 6.097 40 0 GKABMN Cc1ccc(C)c(NC(=O)c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c1 ZINC000225265919 570560649 /nfs/dbraw/zinc/56/06/49/570560649.db2.gz VIRSGYQICPMVQE-UHFFFAOYSA-N 0 1 375.859 5.752 40 0 GKABMN COc1ccccc1NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225267036 570560669 /nfs/dbraw/zinc/56/06/69/570560669.db2.gz CCFYFJQIBZXJDV-UHFFFAOYSA-N 0 1 377.831 5.144 40 0 GKABMN CCc1ccccc1NC(=O)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000001326445 570566654 /nfs/dbraw/zinc/56/66/54/570566654.db2.gz CWZWDFQQBYQCIK-UHFFFAOYSA-N 0 1 382.895 5.190 40 0 GKABMN CCc1ccccc1NC(=S)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000001327021 570567111 /nfs/dbraw/zinc/56/71/11/570567111.db2.gz OBLHHPNBLNVRJE-UHFFFAOYSA-N 0 1 398.963 5.355 40 0 GKABMN CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(C)c(C)c1 ZINC000044856514 570637126 /nfs/dbraw/zinc/63/71/26/570637126.db2.gz CBRACKKUXVKVCA-HSZRJFAPSA-N 0 1 398.978 5.436 40 0 GKABMN CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(C)c(C)c1 ZINC000044856513 570637288 /nfs/dbraw/zinc/63/72/88/570637288.db2.gz CBRACKKUXVKVCA-QHCPKHFHSA-N 0 1 398.978 5.436 40 0 GKABMN Cc1ccc([C@@H](C)NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1 ZINC000044934904 570643734 /nfs/dbraw/zinc/64/37/34/570643734.db2.gz IYCUGKSKOQLEBY-GOSISDBHSA-N 0 1 384.951 5.046 40 0 GKABMN CC(C)C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000044936857 570644255 /nfs/dbraw/zinc/64/42/55/570644255.db2.gz DDZAJSPGUMXDQJ-QHCPKHFHSA-N 0 1 398.978 5.456 40 0 GKABMN CC[C@@H](NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(C)cc1 ZINC000044935754 570644313 /nfs/dbraw/zinc/64/43/13/570644313.db2.gz BFZPOTDHFKMOPH-JOCHJYFZSA-N 0 1 384.951 5.128 40 0 GKABMN CC[C@H](NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(C)cc1 ZINC000044935751 570644395 /nfs/dbraw/zinc/64/43/95/570644395.db2.gz BFZPOTDHFKMOPH-QFIPXVFZSA-N 0 1 384.951 5.128 40 0 GKABMN Cc1ccc2nc([C@H]3CCCN(C(=S)Nc4cc(C)cc(C)c4)C3)[nH]c2c1 ZINC000005988519 570666575 /nfs/dbraw/zinc/66/65/75/570666575.db2.gz FUHVWEDFCLSQAX-KRWDZBQOSA-N 0 1 378.545 5.065 40 0 GKABMN COc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCc1cccs1 ZINC000007539930 570760361 /nfs/dbraw/zinc/76/03/61/570760361.db2.gz HRGIJHQSNYLDCN-UHFFFAOYSA-N 0 1 391.895 5.418 40 0 GKABMN Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)c1 ZINC000009062645 570773913 /nfs/dbraw/zinc/77/39/13/570773913.db2.gz WVKZARLWHNAEQQ-GOSISDBHSA-N 0 1 384.951 5.046 40 0 GKABMN Cc1ccc2nc([C@@H]3CCCN(C(=S)Nc4cccc(C)c4C)C3)[nH]c2c1 ZINC000013471852 570847874 /nfs/dbraw/zinc/84/78/74/570847874.db2.gz FYQPQJRIFFTINR-QGZVFWFLSA-N 0 1 378.545 5.065 40 0 aggregator GKABMN Cc1ccc2nc([C@H]3CCCN(C(=S)Nc4cccc(C)c4C)C3)[nH]c2c1 ZINC000013471853 570848167 /nfs/dbraw/zinc/84/81/67/570848167.db2.gz FYQPQJRIFFTINR-KRWDZBQOSA-N 0 1 378.545 5.065 40 0 aggregator GKABMN O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc2ccccc2c1 ZINC000014257155 570880107 /nfs/dbraw/zinc/88/01/07/570880107.db2.gz MPLXFITZFDGXMA-UHFFFAOYSA-N 0 1 375.449 5.433 40 0 GKABMN Brc1ccc(OCc2ccccc2)c(CNCc2cccs2)c1 ZINC000016480579 570913908 /nfs/dbraw/zinc/91/39/08/570913908.db2.gz OBBYOKFGKFWEDI-UHFFFAOYSA-N 0 1 388.330 5.379 40 0 GKABMN Cc1ccc2nc(-c3ccc(-c4ccc(Br)cc4Cl)o3)[nH]c2c1 ZINC000085345370 570923209 /nfs/dbraw/zinc/92/32/09/570923209.db2.gz AGKBDMOXBRYMPR-UHFFFAOYSA-N 0 1 387.664 6.214 40 0 GKABMN Fc1ccc(CNCc2cc(Cl)ccc2OCc2ccccc2Cl)cc1 ZINC000016450014 570925677 /nfs/dbraw/zinc/92/56/77/570925677.db2.gz JWHQBYDOYXOWTC-UHFFFAOYSA-N 0 1 390.285 6.001 40 0 GKABMN Cc1c(CN2CCC[C@@H]2c2cc(Cc3ccccc3Cl)cc(C)n2)cnn1C ZINC000019690883 571029143 /nfs/dbraw/zinc/02/91/43/571029143.db2.gz OVPWPNODHQUBCO-HSZRJFAPSA-N 0 1 394.950 5.013 40 0 GKABMN COc1cccc(Cc2cc(C)nc([C@H]3CCCN3Cc3cnc(C)s3)c2)c1 ZINC000019691978 571029689 /nfs/dbraw/zinc/02/96/89/571029689.db2.gz YDADNWSUEWFBOI-HSZRJFAPSA-N 0 1 393.556 5.091 40 0 GKABMN Cc1cc(C(=O)N[C@H](C)c2cc3cc(Cl)ccc3o2)c(CN2CCCC2)o1 ZINC000019567816 210266074 /nfs/dbraw/zinc/26/60/74/210266074.db2.gz PGVDHNUPLSTNNG-CQSZACIVSA-N 0 1 386.879 5.074 40 0 GKABMN Cc1ccc(Cl)cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039749000 230928287 /nfs/dbraw/zinc/92/82/87/230928287.db2.gz WSZCFAWPUIRQGT-UHFFFAOYSA-N 0 1 377.315 5.153 40 0 GKABMN Clc1ccc2[nH]c(CCSCCc3nc4ccc(Cl)cc4[nH]3)nc2c1 ZINC000012948691 210035877 /nfs/dbraw/zinc/03/58/77/210035877.db2.gz NFKKHKIKWARUMO-UHFFFAOYSA-N 0 1 391.327 5.264 40 0 GKABMN