smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)n[nH]2)cc1 ZINC000074630001 185004512 /nfs/dbraw/zinc/00/45/12/185004512.db2.gz KVRFNYGYIIMUBO-UHFFFAOYSA-N 0 1 322.324 2.511 50 0 DFAAMN Cc1cccc(N2CCN(CCc3nc(C(C)C)no3)CC2)c1 ZINC000095501568 185375096 /nfs/dbraw/zinc/37/50/96/185375096.db2.gz REPGCTUNRLTERA-UHFFFAOYSA-N 0 1 314.433 2.866 50 0 DFAAMN CCc1cc(CNC(=O)NCC[C@H](C)c2ccccc2)n[nH]1 ZINC000076954237 185060229 /nfs/dbraw/zinc/06/02/29/185060229.db2.gz DACBRFQINBBNCH-ZDUSSCGKSA-N 0 1 300.406 2.965 50 0 DFAAMN Cc1c([C@H]2CCCN2[C@@H]2CCc3ccccc3NC2=O)cnn1C ZINC000225400441 398348194 /nfs/dbraw/zinc/34/81/94/398348194.db2.gz VRNKJWKYKBEKAH-QZTJIDSGSA-N 0 1 324.428 2.819 50 0 DFAAMN CC(C)CNC(=O)CSc1nc(C=Cc2cccs2)n[nH]1 ZINC000096940040 185393206 /nfs/dbraw/zinc/39/32/06/185393206.db2.gz UDTYOHUGKIYMAK-WAYWQWQTSA-N 0 1 322.459 2.901 50 0 DFAAMN O=C1[C@H](NCc2cncs2)CCCN1c1ccccc1F ZINC000090227755 185287922 /nfs/dbraw/zinc/28/79/22/185287922.db2.gz ZBSYRJHCDAYIPR-CYBMUJFWSA-N 0 1 305.378 2.567 50 0 DFAAMN CN1C(=O)C[C@H](NCc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000092849926 185346757 /nfs/dbraw/zinc/34/67/57/185346757.db2.gz XTJXJAHGVLMISK-RDJZCZTQSA-N 0 1 315.804 2.797 50 0 DFAAMN OC[C@H](NCc1cccc(-n2cccn2)c1)c1ccccc1F ZINC000095415491 185358665 /nfs/dbraw/zinc/35/86/65/185358665.db2.gz VANYGNWFFMOHMO-SFHVURJKSA-N 0 1 311.360 2.835 50 0 DFAAMN COc1ccc(-c2cc(C(=O)N(C)[C@H](C)CSC)n[nH]2)cc1 ZINC000095421542 185360311 /nfs/dbraw/zinc/36/03/11/185360311.db2.gz IYBRSULZEFDZBO-LLVKDONJSA-N 0 1 319.430 2.909 50 0 DFAAMN O[C@@H]1C[C@H](c2cc(F)ccc2F)N(CCc2ccncc2)C1 ZINC000095433960 185364069 /nfs/dbraw/zinc/36/40/69/185364069.db2.gz LLCJMEVKERMJSP-RHSMWYFYSA-N 0 1 304.340 2.710 50 0 DFAAMN C[C@@H](CC(=O)Nc1cccc(Cl)c1)NCc1nccn1C ZINC000095421776 185360891 /nfs/dbraw/zinc/36/08/91/185360891.db2.gz LVWUGHVZOLYGPH-NSHDSACASA-N 0 1 306.797 2.580 50 0 DFAAMN O=S(=O)(Nc1ccc2ncccc2c1)c1cncc(F)c1 ZINC000095447440 185367943 /nfs/dbraw/zinc/36/79/43/185367943.db2.gz WMLGZKWHYQUTHW-UHFFFAOYSA-N 0 1 303.318 2.570 50 0 DFAAMN C[C@H](OC(=O)c1ccc(Cc2nc[nH]n2)cc1)c1ccccn1 ZINC000095452222 185369235 /nfs/dbraw/zinc/36/92/35/185369235.db2.gz BXIHEHPUHGLLGR-LBPRGKRZSA-N 0 1 308.341 2.709 50 0 DFAAMN CCOC(=O)c1cc(NC(=O)C[C@H](C)c2ccc(F)cc2)n[nH]1 ZINC000095465006 185371444 /nfs/dbraw/zinc/37/14/44/185371444.db2.gz FBXSJZYLSMUPGS-JTQLQIEISA-N 0 1 319.336 2.858 50 0 DFAAMN Cn1cc([C@H](OC(=O)c2ccn3cncc3c2)C(F)(F)F)cn1 ZINC000097032500 185399365 /nfs/dbraw/zinc/39/93/65/185399365.db2.gz PLNUEKDWLLOYJU-LBPRGKRZSA-N 0 1 324.262 2.528 50 0 DFAAMN COc1cc([C@@H](C)NCC(=O)N2CCC(C)CC2)ccc1F ZINC000097033502 185399648 /nfs/dbraw/zinc/39/96/48/185399648.db2.gz UOTYQDWSXAGXTN-CYBMUJFWSA-N 0 1 308.397 2.743 50 0 DFAAMN C[C@@H](NCC(=O)Nc1ccncc1)c1ccc(-n2cccn2)cc1 ZINC000097033602 185399908 /nfs/dbraw/zinc/39/99/08/185399908.db2.gz AUOXGVDIHHNKCK-CQSZACIVSA-N 0 1 321.384 2.557 50 0 DFAAMN CCOc1cccc(NC2CCN(Cc3ccncc3)CC2)n1 ZINC000097037989 185401077 /nfs/dbraw/zinc/40/10/77/185401077.db2.gz XHQPQZZKTMGQJR-UHFFFAOYSA-N 0 1 312.417 2.952 50 0 DFAAMN CN1CC[C@H](NC(=O)CSC23CC4CC(CC(C4)C2)C3)C1 ZINC000584891997 398428046 /nfs/dbraw/zinc/42/80/46/398428046.db2.gz VUMWPVNXDFVPQS-RDVIWEACSA-N 0 1 308.491 2.509 50 0 DFAAMN Cc1nn2c(nc(N3CCN(C)CC3)c3ccccc32)c1Cl ZINC000009499599 282308636 /nfs/dbraw/zinc/30/86/36/282308636.db2.gz QJVDYJNVGBUXOI-UHFFFAOYSA-N 0 1 315.808 2.596 50 0 DFAAMN O=C(C[C@H]1CCOC1)NCCCc1nc2ccc(Cl)cc2[nH]1 ZINC000584896226 398429361 /nfs/dbraw/zinc/42/93/61/398429361.db2.gz ZEGUZQWXZMODIM-LLVKDONJSA-N 0 1 321.808 2.692 50 0 DFAAMN CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)C[C@@H]1CCCOC1 ZINC000584898808 398429695 /nfs/dbraw/zinc/42/96/95/398429695.db2.gz URLPJHKPXANLFD-NSHDSACASA-N 0 1 321.808 2.991 50 0 DFAAMN Cc1nc2c(c(N(C)Cc3cccc4cnccc43)n1)CCNC2 ZINC000071747666 191021115 /nfs/dbraw/zinc/02/11/15/191021115.db2.gz MQBHUPDAJTYXBJ-UHFFFAOYSA-N 0 1 319.412 2.615 50 0 DFAAMN C[NH+](C)[C@@H]1CCCN(C(=O)Cc2ccc([O-])c(Cl)c2)CC1 ZINC000072135557 191045764 /nfs/dbraw/zinc/04/57/64/191045764.db2.gz PKYOIJLKWOHRMY-CYBMUJFWSA-N 0 1 310.825 2.531 50 0 DFAAMN CCc1nccc(CN2CCN(Cc3cccc(C)c3)CC2)n1 ZINC000072150137 191056523 /nfs/dbraw/zinc/05/65/23/191056523.db2.gz UPJXSAORURDATE-UHFFFAOYSA-N 0 1 310.445 2.665 50 0 DFAAMN C[C@@H]1CCc2c(sc3ncnc(N(C)Cc4nnc[nH]4)c23)C1 ZINC000072293276 398615064 /nfs/dbraw/zinc/61/50/64/398615064.db2.gz QMARNONUWUSWFD-SECBINFHSA-N 0 1 314.418 2.571 50 0 DFAAMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cccc2ccnn21 ZINC000072153193 191057668 /nfs/dbraw/zinc/05/76/68/191057668.db2.gz OGVNSMHWQVRATE-UHFFFAOYSA-N 0 1 323.331 2.622 50 0 DFAAMN COC(=O)CCN1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1 ZINC000072158769 191060908 /nfs/dbraw/zinc/06/09/08/191060908.db2.gz HJYMXJYIHKVIJC-AWEZNQCLSA-N 0 1 305.353 2.792 50 0 DFAAMN CCc1ccccc1OCCN1CCC[C@@]2(CN(C)C(=O)O2)C1 ZINC000072163756 191064392 /nfs/dbraw/zinc/06/43/92/191064392.db2.gz FSDSOQCDYMCJJB-GOSISDBHSA-N 0 1 318.417 2.544 50 0 DFAAMN CCn1ncc2c1CCC[C@@H]2N[C@@H](C)C(=O)N1CCC(C)CC1 ZINC000072299754 398615232 /nfs/dbraw/zinc/61/52/32/398615232.db2.gz VMIYJBPJJQYFTB-HOCLYGCPSA-N 0 1 318.465 2.517 50 0 DFAAMN Cc1cc(C)n([C@H]2CCCN(C(=O)c3cccc4n[nH]cc43)C2)n1 ZINC000072235691 191080591 /nfs/dbraw/zinc/08/05/91/191080591.db2.gz OAQYNUKWOMIQPP-AWEZNQCLSA-N 0 1 323.400 2.854 50 0 DFAAMN CCc1csc([C@@H]2CCCN(C(=O)c3cnc(C)[nH]3)C2)n1 ZINC000072282464 191102456 /nfs/dbraw/zinc/10/24/56/191102456.db2.gz PHVVOWXSUQOZFS-LLVKDONJSA-N 0 1 304.419 2.757 50 0 DFAAMN Cc1ccc([C@@H](C)NCCn2cnc3ccsc3c2=O)o1 ZINC000097374046 398668035 /nfs/dbraw/zinc/66/80/35/398668035.db2.gz UMXPZJRSRZTTEO-LLVKDONJSA-N 0 1 303.387 2.710 50 0 DFAAMN CCn1cc(CN2CCC[C@H](C(=O)Cc3ccccc3)C2)cn1 ZINC000072432908 191164816 /nfs/dbraw/zinc/16/48/16/191164816.db2.gz BIDZTSIHDCKDQY-SFHVURJKSA-N 0 1 311.429 2.927 50 0 DFAAMN Nc1ncccc1CN1CCC[C@@H](C(=O)Cc2ccccc2)C1 ZINC000072480610 191181726 /nfs/dbraw/zinc/18/17/26/191181726.db2.gz UKNFPVGQZAPQNA-MRXNPFEDSA-N 0 1 309.413 2.688 50 0 DFAAMN Cc1nnc(SCC(=O)NCc2csc3ccccc23)[nH]1 ZINC000072969409 191259462 /nfs/dbraw/zinc/25/94/62/191259462.db2.gz JWYWNQKGVDSTBB-UHFFFAOYSA-N 0 1 318.427 2.736 50 0 DFAAMN Cc1n[nH]c(SCC(=O)NCc2csc3ccccc23)n1 ZINC000072969409 191259464 /nfs/dbraw/zinc/25/94/64/191259464.db2.gz JWYWNQKGVDSTBB-UHFFFAOYSA-N 0 1 318.427 2.736 50 0 DFAAMN CCOc1ccc(N2C(=O)C[C@@H](N3CCCC[C@@H]3C)C2=O)cc1 ZINC000004181594 181082625 /nfs/dbraw/zinc/08/26/25/181082625.db2.gz MLPVBTRSXSOQKB-XJKSGUPXSA-N 0 1 316.401 2.592 50 0 DFAAMN Cc1c2nsnc2ccc1NC(=O)CN1CCC[C@H](C)C1 ZINC000004487998 181113457 /nfs/dbraw/zinc/11/34/57/181113457.db2.gz QROWVZGJWNTOKO-JTQLQIEISA-N 0 1 304.419 2.670 50 0 DFAAMN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)NC(=S)N1 ZINC000004616737 181129999 /nfs/dbraw/zinc/12/99/99/181129999.db2.gz MSHJKJLUOMUMHK-CYBMUJFWSA-N 0 1 308.378 2.570 50 0 DFAAMN Cc1csc(-c2cccc(OS(=O)(=O)c3c[nH]cn3)c2)n1 ZINC000076018124 398834026 /nfs/dbraw/zinc/83/40/26/398834026.db2.gz GHYMZAURTWSRIA-UHFFFAOYSA-N 0 1 321.383 2.609 50 0 DFAAMN Cc1cc([C@H]2CCCN(C(=O)c3c[nH]c(C(C)C)n3)C2)n[nH]1 ZINC000076059931 398836621 /nfs/dbraw/zinc/83/66/21/398836621.db2.gz FAXRHHRMQSSNCB-LBPRGKRZSA-N 0 1 301.394 2.584 50 0 DFAAMN Cc1cc([C@H]2CCCN(C(=O)c3cnc(C(C)C)[nH]3)C2)[nH]n1 ZINC000076059931 398836626 /nfs/dbraw/zinc/83/66/26/398836626.db2.gz FAXRHHRMQSSNCB-LBPRGKRZSA-N 0 1 301.394 2.584 50 0 DFAAMN CN(C)[C@@H](CNC(=O)N1C[C@@H]2CC=CC[C@@H]2C1)c1ccsc1 ZINC000076084019 398838184 /nfs/dbraw/zinc/83/81/84/398838184.db2.gz XRQRZAQLKBTFBR-LZWOXQAQSA-N 0 1 319.474 2.958 50 0 DFAAMN COc1ccccc1C[C@H]1CCCN1C(=O)c1ccc(CN)o1 ZINC000237288651 202217757 /nfs/dbraw/zinc/21/77/57/202217757.db2.gz RHUCCPDGFJFNNR-CQSZACIVSA-N 0 1 314.385 2.594 50 0 DFAAMN CCCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2)NC(=S)N1 ZINC000005937271 181298643 /nfs/dbraw/zinc/29/86/43/181298643.db2.gz DCBUHHFGYVKYQQ-AWEZNQCLSA-N 0 1 322.405 2.962 50 0 DFAAMN Cc1cc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)no1 ZINC000006292060 181326943 /nfs/dbraw/zinc/32/69/43/181326943.db2.gz GKTVBNCCDDFMNP-UHFFFAOYSA-N 0 1 302.359 2.899 50 0 DFAAMN CC(C)OC[C@H](O)CCc1n[nH]c(=S)n1-c1ccccc1 ZINC000006533488 181351078 /nfs/dbraw/zinc/35/10/78/181351078.db2.gz GYMWMMUOYVRTCG-CYBMUJFWSA-N 0 1 307.419 2.648 50 0 DFAAMN Cc1cc(C)cc(OCC(=O)NN2Cc3ccccc3C2=N)c1 ZINC000006683690 181370809 /nfs/dbraw/zinc/37/08/09/181370809.db2.gz MJLSFVJAOGRQCR-UHFFFAOYSA-N 0 1 309.369 2.555 50 0 DFAAMN CSc1sc(NC(=O)[C@H]2NCCc3ccccc32)nc1C ZINC000170677545 399015144 /nfs/dbraw/zinc/01/51/44/399015144.db2.gz ZSWWNIXVQKFZRR-LBPRGKRZSA-N 0 1 319.455 2.999 50 0 DFAAMN CCCc1cc(C(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)n[nH]1 ZINC000091325684 193039580 /nfs/dbraw/zinc/03/95/80/193039580.db2.gz HNIYMTJCDAFXTC-UHFFFAOYSA-N 0 1 303.410 2.655 50 0 DFAAMN COC(=O)c1ccc([C@@H](C)N2CC[C@H](Oc3ccncc3)C2)o1 ZINC000091595322 193077337 /nfs/dbraw/zinc/07/73/37/193077337.db2.gz IUSHTVIASZGRSU-OCCSQVGLSA-N 0 1 316.357 2.676 50 0 DFAAMN C[C@H](NC(=O)c1cnc(-c2ccccn2)[nH]c1=O)C1=CCCCC1 ZINC000091649859 193085221 /nfs/dbraw/zinc/08/52/21/193085221.db2.gz BCDOPIAORFWPQB-LBPRGKRZSA-N 0 1 324.384 2.863 50 0 DFAAMN Cc1cc(NC[C@@H](O)c2ccccn2)nc(-c2ccccc2O)n1 ZINC000091877099 193122048 /nfs/dbraw/zinc/12/20/48/193122048.db2.gz GCFPDJUXFGXUBJ-MRXNPFEDSA-N 0 1 322.368 2.698 50 0 DFAAMN COC(=O)c1ccccc1CN1CC[C@H](C)[C@@H](n2ccnc2)C1 ZINC000091959658 193132165 /nfs/dbraw/zinc/13/21/65/193132165.db2.gz KNJZWOBEKLFZMC-YOEHRIQHSA-N 0 1 313.401 2.753 50 0 DFAAMN CCCc1ccc(C[N@H+]2CCC[C@@](CCOC)(C(=O)[O-])C2)o1 ZINC000092038717 193145563 /nfs/dbraw/zinc/14/55/63/193145563.db2.gz VTTIZIKJJGJNEB-KRWDZBQOSA-N 0 1 309.406 2.935 50 0 DFAAMN Cc1[nH]c2c(c1CC(=O)NCCc1cnc[nH]1)c(C)ccc2C ZINC000092022643 193143413 /nfs/dbraw/zinc/14/34/13/193143413.db2.gz IRKWGSQSUYUYET-UHFFFAOYSA-N 0 1 310.401 2.718 50 0 DFAAMN O=C(c1cnc(-c2ccccn2)[nH]c1=O)N1CCCCCCC1 ZINC000092077941 193154031 /nfs/dbraw/zinc/15/40/31/193154031.db2.gz MVALSIUXESRAAP-UHFFFAOYSA-N 0 1 312.373 2.651 50 0 DFAAMN N[C@H](C(=O)N1CC[C@H](COCc2ccccc2)C1)c1ccccc1 ZINC000095971156 193466795 /nfs/dbraw/zinc/46/67/95/193466795.db2.gz NVPJBZSVTUKGLT-HKUYNNGSSA-N 0 1 324.424 2.752 50 0 DFAAMN C[C@@H]1CCO[C@H]1C(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1 ZINC000095971255 193467946 /nfs/dbraw/zinc/46/79/46/193467946.db2.gz NISJPHNDJNUSHK-BDJLRTHQSA-N 0 1 322.368 2.988 50 0 DFAAMN CC[N@@H+](CC(=O)[O-])C1CCN(C(=O)C2CCCCCCC2)CC1 ZINC000186632630 399161306 /nfs/dbraw/zinc/16/13/06/399161306.db2.gz KUAJDLLPEBKYDP-UHFFFAOYSA-N 0 1 324.465 2.744 50 0 DFAAMN O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)N1 ZINC000014011277 181919786 /nfs/dbraw/zinc/91/97/86/181919786.db2.gz IDVAZHOZROBHNG-DHDCSXOGSA-N 0 1 312.300 2.585 50 0 DFAAMN O=C1C[C@H](NCc2ccccc2)C(=O)N1c1ccc(Cl)cc1 ZINC000018143606 182094559 /nfs/dbraw/zinc/09/45/59/182094559.db2.gz DBOGRMSHPOLYIO-HNNXBMFYSA-N 0 1 314.772 2.762 50 0 DFAAMN COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1O ZINC000019536696 182129679 /nfs/dbraw/zinc/12/96/79/182129679.db2.gz NADHVKOEIFXTNN-UHFFFAOYSA-N 0 1 312.413 2.719 50 0 DFAAMN Nc1n[nH]c(NCc2ccccc2)c1NC(=O)c1ccccc1 ZINC000019772773 182145400 /nfs/dbraw/zinc/14/54/00/182145400.db2.gz OTVNIRJOTQXQEO-UHFFFAOYSA-N 0 1 307.357 2.856 50 0 DFAAMN CCc1[nH]c(SCN2C(=O)c3ccccc3C2=O)nc1C ZINC000020095078 182185912 /nfs/dbraw/zinc/18/59/12/182185912.db2.gz MAAVNASCARORFZ-UHFFFAOYSA-N 0 1 301.371 2.626 50 0 DFAAMN Cc1cccc(NC(=O)Cc2c(O)nc3[nH]c4ccccc4n32)c1 ZINC000020102378 182186817 /nfs/dbraw/zinc/18/68/17/182186817.db2.gz HEYUXNZOHANZAD-OAHLLOKOSA-N 0 1 320.352 2.521 50 0 DFAAMN COCCCNC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000020102741 182187239 /nfs/dbraw/zinc/18/72/39/182187239.db2.gz KFUXWVSVTAWFCL-UHFFFAOYSA-N 0 1 324.852 2.705 50 0 DFAAMN CN1CCN(CCOc2ccc(C(=O)c3ccccc3)cc2)CC1 ZINC000020118465 182189473 /nfs/dbraw/zinc/18/94/73/182189473.db2.gz ZEWHVQFDUSEAPR-UHFFFAOYSA-N 0 1 324.424 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CC(C)C(=O)NCc1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000040512544 183087921 /nfs/dbraw/zinc/08/79/21/183087921.db2.gz DDYIDZNAHSRILO-HUUCEWRRSA-N 0 1 304.434 2.568 50 0 DFAAMN CC(C)c1noc(CN2CCCN(Cc3cccs3)CC2)n1 ZINC000040513783 183088228 /nfs/dbraw/zinc/08/82/28/183088228.db2.gz QIOFVTZZVLAOBZ-UHFFFAOYSA-N 0 1 320.462 2.962 50 0 DFAAMN C[C@H]1CN(Cc2ccc(CNC(=O)C3CCC3)cc2)C[C@H](C)O1 ZINC000040512534 183088298 /nfs/dbraw/zinc/08/82/98/183088298.db2.gz LRHHTLGHTQLBQA-GJZGRUSLSA-N 0 1 316.445 2.712 50 0 DFAAMN Cc1nc2c(ncnc2Nc2cnn(Cc3ccccc3C)c2)[nH]1 ZINC000041123956 183169224 /nfs/dbraw/zinc/16/92/24/183169224.db2.gz AXMJDIPFZCDHGU-UHFFFAOYSA-N 0 1 319.372 2.958 50 0 DFAAMN Cc1cc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)no1 ZINC000041952570 183226959 /nfs/dbraw/zinc/22/69/59/183226959.db2.gz IURGMQSJCJWZCE-ZDUSSCGKSA-N 0 1 305.403 2.611 50 0 DFAAMN COc1cccc([C@@H](CNC(=O)Nc2nccs2)N(C)C)c1 ZINC000042652171 183294493 /nfs/dbraw/zinc/29/44/93/183294493.db2.gz UXGKVOPTUWNDCG-CYBMUJFWSA-N 0 1 320.418 2.576 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C[C@@H]1CNCCN1C(=O)c1csc(-c2c(F)cccc2F)n1 ZINC000178496380 426640325 /nfs/dbraw/zinc/64/03/25/426640325.db2.gz RQWILDWXNCNBIF-SECBINFHSA-N 0 1 323.368 2.522 50 0 DFAAMN C[C@@H]1CN(C)CCN1C[C@@H](O)c1cc(Cl)ccc1Cl ZINC000229806865 426641690 /nfs/dbraw/zinc/64/16/90/426641690.db2.gz JVPCVSWQSZPWIR-QMTHXVAHSA-N 0 1 303.233 2.663 50 0 DFAAMN C[C@H]1CN(C)CCN1C[C@@H](O)c1cc(Cl)ccc1Cl ZINC000229806872 426641939 /nfs/dbraw/zinc/64/19/39/426641939.db2.gz JVPCVSWQSZPWIR-IINYFYTJSA-N 0 1 303.233 2.663 50 0 DFAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(OCc2ccccn2)cc1 ZINC000238101247 426708045 /nfs/dbraw/zinc/70/80/45/426708045.db2.gz AGYVZOPHZOESPD-QGZVFWFLSA-N 0 1 312.369 2.710 50 0 DFAAMN CCN(C)c1ccc(CNCc2ccc3c(c2)OCCO3)cn1 ZINC000239367115 426713598 /nfs/dbraw/zinc/71/35/98/426713598.db2.gz AHOBMGNJOFQWTK-UHFFFAOYSA-N 0 1 313.401 2.599 50 0 DFAAMN Cc1cc(NC(=O)CNC(C)(C)COCc2ccccc2)no1 ZINC000240244163 426715603 /nfs/dbraw/zinc/71/56/03/426715603.db2.gz DKKVDKZKBKNOHN-UHFFFAOYSA-N 0 1 317.389 2.507 50 0 DFAAMN Cc1ccc2nc(CN(C)CCC(=O)Nc3cccnc3)[nH]c2c1 ZINC000243957167 426721841 /nfs/dbraw/zinc/72/18/41/426721841.db2.gz CHAPCDCZWNFQQG-UHFFFAOYSA-N 0 1 323.400 2.727 50 0 DFAAMN O=C(NCCN1CCC(c2ccccc2)CC1)c1cncs1 ZINC000244874852 426729149 /nfs/dbraw/zinc/72/91/49/426729149.db2.gz XIHMOGDWSKEBMY-UHFFFAOYSA-N 0 1 315.442 2.753 50 0 DFAAMN COCCNCc1nn(Cc2ccccc2)nc1-c1ccccc1 ZINC000247889895 426965345 /nfs/dbraw/zinc/96/53/45/426965345.db2.gz SVVAUSYYAQLCBI-UHFFFAOYSA-N 0 1 322.412 2.729 50 0 DFAAMN O=C(NC1(c2nnc[nH]2)CCC1)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000190357362 427085287 /nfs/dbraw/zinc/08/52/87/427085287.db2.gz CHSFMNWQTSGWHX-STQMWFEESA-N 0 1 316.792 2.757 50 0 DFAAMN Cc1ccccc1NC(=O)[C@H](C)N(C)CC1(CO)CCCC1 ZINC000252500520 427183578 /nfs/dbraw/zinc/18/35/78/427183578.db2.gz SXEQBNQRZPYZGE-HNNXBMFYSA-N 0 1 304.434 2.807 50 0 DFAAMN O=C(N[C@@H](c1nnc[nH]1)c1ccccc1)c1cc2sccc2[nH]1 ZINC000253433132 427211802 /nfs/dbraw/zinc/21/18/02/427211802.db2.gz SNHGURHLLSEILD-CQSZACIVSA-N 0 1 323.381 2.867 50 0 DFAAMN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+](Cc2ccc(OC(F)F)c(F)c2)C1 ZINC000263107995 427414809 /nfs/dbraw/zinc/41/48/09/427414809.db2.gz YDVPGMRBKLNBSA-ONGXEEELSA-N 0 1 317.307 2.970 50 0 DFAAMN CCc1csc(CCNC(=O)c2[nH]nc3c2C[C@H](C)CC3)n1 ZINC000299789964 427770711 /nfs/dbraw/zinc/77/07/11/427770711.db2.gz AQUCFBCYNGHIEX-SNVBAGLBSA-N 0 1 318.446 2.526 50 0 DFAAMN O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1ccnc2cc(F)ccc21 ZINC000359293421 428906576 /nfs/dbraw/zinc/90/65/76/428906576.db2.gz FGYYRDZCUNXXJS-UWWQBHOKSA-N 0 1 316.376 2.740 50 0 DFAAMN O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(C2CCCC2)CC1 ZINC000020856528 275010501 /nfs/dbraw/zinc/01/05/01/275010501.db2.gz HTIDQTCIHLRRNQ-UHFFFAOYSA-N 0 1 324.428 2.777 50 0 DFAAMN O=C1N=C2OC(c3ccccc3)=C[C@H](c3ccccc3)C2C(=O)N1 ZINC000226761822 275042225 /nfs/dbraw/zinc/04/22/25/275042225.db2.gz MXWMDUGNYYVRRZ-CQSZACIVSA-N 0 1 318.332 2.629 50 0 DFAAMN Brc1cnn(C2CCN(Cc3ccncc3)CC2)c1 ZINC000366505248 429465955 /nfs/dbraw/zinc/46/59/55/429465955.db2.gz FNUSSGNBWFYVQO-UHFFFAOYSA-N 0 1 321.222 2.878 50 0 DFAAMN COCc1ccc(CN2CCNC(=O)C[C@@H]2c2ccccc2)cc1 ZINC000092075637 277270538 /nfs/dbraw/zinc/27/05/38/277270538.db2.gz LHAYUNUHHFVSMH-LJQANCHMSA-N 0 1 324.424 2.896 50 0 DFAAMN COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O ZINC000005998754 277385942 /nfs/dbraw/zinc/38/59/42/277385942.db2.gz MQSZRBPYXNEFHF-UHFFFAOYSA-N 0 1 300.266 2.585 50 0 biogenic,in-vitro DFAAMN C[C@H]([C@H](C)NCc1csc(-c2ncccn2)n1)n1cccn1 ZINC000069655967 278304300 /nfs/dbraw/zinc/30/43/00/278304300.db2.gz VBFGFFQUWXBRMX-NWDGAFQWSA-N 0 1 314.418 2.536 50 0 DFAAMN CC[C@H](O)CN1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F ZINC000253417177 288113341 /nfs/dbraw/zinc/11/33/41/288113341.db2.gz NPHVQZHBYSHOQP-WDMOLILDSA-N 0 1 303.324 2.584 50 0 DFAAMN C[N@H+]1CCN(c2ccc(C(=O)[O-])s2)[C@H](c2ccccc2)C1 ZINC000079050923 290057580 /nfs/dbraw/zinc/05/75/80/290057580.db2.gz OMYLQPFRSFRGAV-ZDUSSCGKSA-N 0 1 302.399 2.939 50 0 DFAAMN COc1ccc(CC[N@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1 ZINC000262086949 295119500 /nfs/dbraw/zinc/11/95/00/295119500.db2.gz HPFTZYQCOBGKTF-UAGQMJEPSA-N 0 1 303.402 2.955 50 0 DFAAMN COc1ccc(C[N@H+]2C[C@H]3C[C@@H]2CCC3)cc1OCC(=O)[O-] ZINC000534660501 334313486 /nfs/dbraw/zinc/31/34/86/334313486.db2.gz VKOLXNBEUUZTPP-OCCSQVGLSA-N 0 1 305.374 2.533 50 0 DFAAMN Cc1ccc2nc(C(=O)N[C@@H](C)c3nc(C4CC4)no3)[nH]c2c1 ZINC000299792852 534353200 /nfs/dbraw/zinc/35/32/00/534353200.db2.gz GWYFUCNDWJTHDY-VIFPVBQESA-N 0 1 311.345 2.623 50 0 DFAAMN Cc1cccc(C)c1Oc1ncccc1CNC(=O)CN(C)C ZINC000012440639 524321473 /nfs/dbraw/zinc/32/14/73/524321473.db2.gz ZFNQLRMRNHKHGD-UHFFFAOYSA-N 0 1 313.401 2.669 50 0 DFAAMN Cc1csc([C@H](OC(=O)c2[nH]cnc2C)C(F)(F)F)n1 ZINC000685942358 546411990 /nfs/dbraw/zinc/41/19/90/546411990.db2.gz QIJSLUPAMZBCEW-QMMMGPOBSA-N 0 1 305.281 2.943 50 0 DFAAMN Cc1nc(-c2ccsc2)ccc1C(=O)N1CCN[C@@H](C)C1 ZINC000170048349 563903014 /nfs/dbraw/zinc/90/30/14/563903014.db2.gz ZZMUXLQROJCOGR-NSHDSACASA-N 0 1 301.415 2.552 50 0 DFAAMN CCc1nnc([C@@H]2CN([C@H]3CCCc4ccccc43)CCO2)[nH]1 ZINC000299754019 563938804 /nfs/dbraw/zinc/93/88/04/563938804.db2.gz LNFOGTPUJVYHDK-HOTGVXAUSA-N 0 1 312.417 2.818 50 0 DFAAMN Cc1cc(NC(=O)[C@H](Sc2c[nH]nn2)c2ccccc2)no1 ZINC000095482020 185373776 /nfs/dbraw/zinc/37/37/76/185373776.db2.gz HESGLCUOEPSNET-CYBMUJFWSA-N 0 1 315.358 2.573 50 0 DFAAMN CC(C)(C)c1cc(CNC(=O)[C@H]2COc3ccccc3C2)n[nH]1 ZINC000095529014 185378283 /nfs/dbraw/zinc/37/82/83/185378283.db2.gz FOUWFSQHQISGGT-CYBMUJFWSA-N 0 1 313.401 2.575 50 0 DFAAMN CC(C)(C)c1cc(CNC(=O)[C@@H]2COc3ccccc3C2)n[nH]1 ZINC000095529015 185378533 /nfs/dbraw/zinc/37/85/33/185378533.db2.gz FOUWFSQHQISGGT-ZDUSSCGKSA-N 0 1 313.401 2.575 50 0 DFAAMN O=C([O-])c1ccc(-c2nc3ccc(C4=[NH+]CCCN4)cc3[nH]2)cc1 ZINC000005491222 398351645 /nfs/dbraw/zinc/35/16/45/398351645.db2.gz RDZJYFGAUBLCHG-UHFFFAOYSA-N 0 1 320.352 2.668 50 0 DFAAMN CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000096998084 185395905 /nfs/dbraw/zinc/39/59/05/185395905.db2.gz DIHBAEGHPPDNGX-INIZCTEOSA-N 0 1 324.490 2.648 50 0 DFAAMN Cc1ccc(-c2ccc(C(=O)NCc3nnc[nH]3)c(F)c2)cc1 ZINC000095389688 185351108 /nfs/dbraw/zinc/35/11/08/185351108.db2.gz DLHFXNZSJTYIMW-UHFFFAOYSA-N 0 1 310.332 2.849 50 0 DFAAMN CC1CCC(O)(CSc2nc(-c3ccncc3)n[nH]2)CC1 ZINC000095404015 185355077 /nfs/dbraw/zinc/35/50/77/185355077.db2.gz SLQNYYYMSPUJAQ-UHFFFAOYSA-N 0 1 304.419 2.900 50 0 DFAAMN C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(F)cc2nc[nH]c21 ZINC000095427632 185361947 /nfs/dbraw/zinc/36/19/47/185361947.db2.gz RUOYOICPMLMOMB-SNVBAGLBSA-N 0 1 313.332 2.769 50 0 DFAAMN O=C(c1ccc([O-])cc1)C1CC[NH+](CC2(O)CCCCC2)CC1 ZINC000095431532 185363117 /nfs/dbraw/zinc/36/31/17/185363117.db2.gz DWCKLYSMXUFBCK-UHFFFAOYSA-N 0 1 317.429 2.982 50 0 DFAAMN O[C@H]1C[C@@H](c2cc(F)ccc2F)N(CCc2ccncc2)C1 ZINC000095433957 185363976 /nfs/dbraw/zinc/36/39/76/185363976.db2.gz LLCJMEVKERMJSP-YOEHRIQHSA-N 0 1 304.340 2.710 50 0 DFAAMN CC(=O)c1ccc(O)c(NS(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000095464672 185371479 /nfs/dbraw/zinc/37/14/79/185371479.db2.gz CPZAZGYFXWFBTM-UHFFFAOYSA-N 0 1 323.345 2.843 50 0 DFAAMN O=C(NCc1c[nH]nn1)c1ccccc1Sc1ccccc1 ZINC000097013687 185397180 /nfs/dbraw/zinc/39/71/80/185397180.db2.gz HFPYIMAUOHWRBI-UHFFFAOYSA-N 0 1 310.382 2.886 50 0 DFAAMN CCN(C)C(=O)CCN[C@@H](C)c1ccccc1Br ZINC000097032975 185399617 /nfs/dbraw/zinc/39/96/17/185399617.db2.gz YDBVDDVSFRNGTD-NSHDSACASA-N 0 1 313.239 2.968 50 0 DFAAMN Cc1cc([C@H]2CCCN(Cc3cn4ccsc4n3)C2)[nH]n1 ZINC000089599067 398458644 /nfs/dbraw/zinc/45/86/44/398458644.db2.gz HZBZJIRWWBYVQO-LBPRGKRZSA-N 0 1 301.419 2.807 50 0 DFAAMN CN1CCN(c2ccccc2NC(=O)OCC(F)(F)F)CC1 ZINC000071373532 190962930 /nfs/dbraw/zinc/96/29/30/190962930.db2.gz UNTGPPKEASITDG-UHFFFAOYSA-N 0 1 317.311 2.549 50 0 DFAAMN Cc1nc2n(n1)C[C@@H](NCc1cc(-c3ccc(C)cc3)no1)CC2 ZINC000069969382 398591391 /nfs/dbraw/zinc/59/13/91/398591391.db2.gz IWRKYZONOFYPIM-HNNXBMFYSA-N 0 1 323.400 2.655 50 0 DFAAMN Cc1cc(C(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)n[nH]1 ZINC000071746729 191018922 /nfs/dbraw/zinc/01/89/22/191018922.db2.gz WYBSHPWMKXAPJH-AWEZNQCLSA-N 0 1 305.765 2.585 50 0 DFAAMN O=C(c1cc(C(F)(F)F)[nH]n1)N1C[C@H]2[C@@H](C1)C1CCC2CC1 ZINC000071721605 191015416 /nfs/dbraw/zinc/01/54/16/191015416.db2.gz JHQBNPYYMIPGQA-HWACXVBKSA-N 0 1 313.323 2.937 50 0 DFAAMN COc1ccc2cc([C@H]3C[N@@H+](CCC(=O)[O-])CCO3)ccc2c1 ZINC000071746380 191020108 /nfs/dbraw/zinc/02/01/08/191020108.db2.gz JVRBGDUNFXPFSX-QGZVFWFLSA-N 0 1 315.369 2.696 50 0 DFAAMN CC(C)=CCN1CCC[C@@H](c2n[nH]c(=O)n2-c2ccccc2)C1 ZINC000071755443 191024791 /nfs/dbraw/zinc/02/47/91/191024791.db2.gz BQRKJONMNZYIGA-OAHLLOKOSA-N 0 1 312.417 2.706 50 0 DFAAMN c1cc(-c2nc3c(c(N4CCCCCCC4)n2)CNC3)ccn1 ZINC000072144689 191050750 /nfs/dbraw/zinc/05/07/50/191050750.db2.gz RXEOIVNNTQLDNT-UHFFFAOYSA-N 0 1 309.417 2.912 50 0 DFAAMN Cc1cc(C)n([C@@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)n1 ZINC000072163867 191064205 /nfs/dbraw/zinc/06/42/05/191064205.db2.gz GZTFBFKIBCVQHS-MRXNPFEDSA-N 0 1 323.400 2.997 50 0 DFAAMN CCn1ncc2c1CCC[C@H]2NCc1cnc(N(C)C)s1 ZINC000072298466 398615216 /nfs/dbraw/zinc/61/52/16/398615216.db2.gz DLCZZZTXWCXPQY-CYBMUJFWSA-N 0 1 305.451 2.593 50 0 DFAAMN O=C(C[C@@H]1COCCN1)Nc1cccc(-c2cccc(F)c2)c1 ZINC000072165934 191065745 /nfs/dbraw/zinc/06/57/45/191065745.db2.gz RWNRDXKETPTMAP-QGZVFWFLSA-N 0 1 314.360 2.810 50 0 DFAAMN CCn1ncc2c1CCC[C@@H]2NCc1cccc2c1OCCO2 ZINC000072298433 191112936 /nfs/dbraw/zinc/11/29/36/191112936.db2.gz XMAHCRJOQWRWIO-HNNXBMFYSA-N 0 1 313.401 2.841 50 0 DFAAMN CCO[C@@H]1C[C@@H](N(C)Cc2ccc(OC)nn2)C12CCCC2 ZINC000253392370 186302732 /nfs/dbraw/zinc/30/27/32/186302732.db2.gz JAUYZYFIJGSRCY-HUUCEWRRSA-N 0 1 305.422 2.655 50 0 DFAAMN CCOC[C@H]1CCN(C(=O)[C@H](c2ccccc2)N(CC)CC)C1 ZINC000072311383 191120021 /nfs/dbraw/zinc/12/00/21/191120021.db2.gz ZSHXNVWMQFDLOY-WMZOPIPTSA-N 0 1 318.461 2.955 50 0 DFAAMN COc1ccc([C@H](C)CN2CCc3ncnc(OC)c3C2)cc1 ZINC000097230847 398666176 /nfs/dbraw/zinc/66/61/76/398666176.db2.gz YCXAPHVMIVIFMP-CYBMUJFWSA-N 0 1 313.401 2.656 50 0 DFAAMN C[C@H](NCC(=O)NC1(c2ccccc2)CCC1)c1ccncc1 ZINC000097370675 398666923 /nfs/dbraw/zinc/66/69/23/398666923.db2.gz JKPMJGINEPFLLL-HNNXBMFYSA-N 0 1 309.413 2.928 50 0 DFAAMN CN(C1CCN(C)CC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000003292410 181000903 /nfs/dbraw/zinc/00/09/03/181000903.db2.gz DCRDNMUOOIZERA-UHFFFAOYSA-N 0 1 324.490 2.699 50 0 DFAAMN COc1ccc(OC)c(NC(=O)CN2CCCCCCC2)c1 ZINC000003538878 181032002 /nfs/dbraw/zinc/03/20/02/181032002.db2.gz CVLVNWODXRASEE-UHFFFAOYSA-N 0 1 306.406 2.908 50 0 DFAAMN COc1ccc(-c2[nH]nc3c2[C@H](c2ccco2)N(C)C3=O)cc1 ZINC000004909458 181171647 /nfs/dbraw/zinc/17/16/47/181171647.db2.gz FAFBXRVEMCBPBF-INIZCTEOSA-N 0 1 309.325 2.853 50 0 DFAAMN CCOC(=O)C1CCN(Cc2ccc(O)c(OCC)c2)CC1 ZINC000004978213 181182868 /nfs/dbraw/zinc/18/28/68/181182868.db2.gz FJTCRYMKHPEIIG-UHFFFAOYSA-N 0 1 307.390 2.566 50 0 DFAAMN NC(=O)c1cccc(CNCc2cccc(OC(F)(F)F)c2)c1 ZINC000075127090 191426039 /nfs/dbraw/zinc/42/60/39/191426039.db2.gz IXDQBTIYZLVWES-UHFFFAOYSA-N 0 1 324.302 2.974 50 0 DFAAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)NCc1ccccc1 ZINC000005059211 181198658 /nfs/dbraw/zinc/19/86/58/181198658.db2.gz FFNLXWSHYAPESW-UHFFFAOYSA-N 0 1 324.409 2.880 50 0 DFAAMN CCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1 ZINC000005061131 181199133 /nfs/dbraw/zinc/19/91/33/181199133.db2.gz MTWSKFCJTGRGDJ-UHFFFAOYSA-N 0 1 311.882 2.742 50 0 DFAAMN COc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(CN)o1 ZINC000237243627 202201158 /nfs/dbraw/zinc/20/11/58/202201158.db2.gz WUAUZXNQVFPOBX-AWEZNQCLSA-N 0 1 300.358 2.724 50 0 DFAAMN C[C@H](NC(=O)Cc1c(O)c2ccccc2[nH]c1=O)c1ccccc1 ZINC000006283083 181325507 /nfs/dbraw/zinc/32/55/07/181325507.db2.gz ZGEYXIOZKBQKSQ-LBPRGKRZSA-N 0 1 322.364 2.654 50 0 DFAAMN Cc1nnc(CN[C@@H]2CCCC[C@@H]2OCc2ccccc2)n1C ZINC000170085292 399004045 /nfs/dbraw/zinc/00/40/45/399004045.db2.gz LPGZCFMRYUEVOG-SJORKVTESA-N 0 1 314.433 2.741 50 0 DFAAMN Cc1cc(C(=O)n2cc(C(=O)c3ccccc3O)cn2)c(C)o1 ZINC000006553004 181354545 /nfs/dbraw/zinc/35/45/45/181354545.db2.gz MOYVEYRQVXFSJW-UHFFFAOYSA-N 0 1 310.309 2.718 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/nfs/dbraw/zinc/74/62/48/425746248.db2.gz HKMGRNBHZHOYIE-HNNXBMFYSA-N 0 1 304.415 2.789 50 0 DFAAMN O=C(Cc1c(=O)[nH]c2ccccc2c1O)OC1CCCCC1 ZINC000013113738 425748626 /nfs/dbraw/zinc/74/86/26/425748626.db2.gz LWBORKBNRJRGAG-UHFFFAOYSA-N 0 1 301.342 2.652 50 0 DFAAMN Cn1ccnc1N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000013694379 425760987 /nfs/dbraw/zinc/76/09/87/425760987.db2.gz BOOCEEXEHWJHIH-UHFFFAOYSA-N 0 1 324.350 2.761 50 0 DFAAMN C[C@@H](NC(=O)NC[C@@H](c1cccs1)N(C)C)c1cccnc1 ZINC000044949464 425858983 /nfs/dbraw/zinc/85/89/83/425858983.db2.gz SKHBYVAZMCPUSI-OCCSQVGLSA-N 0 1 318.446 2.806 50 0 DFAAMN c1sc(-c2ncccn2)nc1CN(C[C@H]1CCOC1)C1CC1 ZINC000044975384 425859307 /nfs/dbraw/zinc/85/93/07/425859307.db2.gz YFDPVBUUMACEPN-GFCCVEGCSA-N 0 1 316.430 2.601 50 0 DFAAMN Cc1nc2c(ncnc2Nc2cnn(Cc3ccc(C)cc3)c2)[nH]1 ZINC000046087785 425863853 /nfs/dbraw/zinc/86/38/53/425863853.db2.gz IINHOZOPRFHOBM-UHFFFAOYSA-N 0 1 319.372 2.958 50 0 DFAAMN Cc1nc2ccccc2nc1NCCCN1C[C@H](C)O[C@@H](C)C1 ZINC000030003847 425830157 /nfs/dbraw/zinc/83/01/57/425830157.db2.gz WIXUZFKAVRGTGL-KBPBESRZSA-N 0 1 314.433 2.849 50 0 DFAAMN Cc1ccc(C(=O)CCC(=O)N(C)C2CCN(C)CC2)cc1 ZINC000046468223 425865439 /nfs/dbraw/zinc/86/54/39/425865439.db2.gz BWJBCGDFEMWEOY-UHFFFAOYSA-N 0 1 302.418 2.511 50 0 DFAAMN COc1cc(CN[C@H]2CCCc3c2cnn3C)cc(OC)c1 ZINC000030908707 425833399 /nfs/dbraw/zinc/83/33/99/425833399.db2.gz SFMPBSZHYVRFEG-INIZCTEOSA-N 0 1 301.390 2.605 50 0 DFAAMN Cc1oc(-c2ccccc2)nc1C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000032917369 425840676 /nfs/dbraw/zinc/84/06/76/425840676.db2.gz RZMXVDPYPYGRDL-CQSZACIVSA-N 0 1 300.358 2.947 50 0 DFAAMN CC(C)N1CCC[C@H]1c1nc(-c2ccc(-n3ccnc3)nc2)no1 ZINC000035425788 425844239 /nfs/dbraw/zinc/84/42/39/425844239.db2.gz JDWXDJRXGVRGJY-AWEZNQCLSA-N 0 1 324.388 2.863 50 0 biogenic,in-vitro DFAAMN Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O)o1 ZINC000036097822 425845295 /nfs/dbraw/zinc/84/52/95/425845295.db2.gz CULHYRIXMYBYIF-GFCCVEGCSA-N 0 1 303.358 2.700 50 0 DFAAMN COc1cccc([C@@H](CNC(=O)C2CCC2)N2CCCC2)c1 ZINC000036350579 425845629 /nfs/dbraw/zinc/84/56/29/425845629.db2.gz WCRQRLLLWVYYHC-QGZVFWFLSA-N 0 1 302.418 2.748 50 0 DFAAMN CN1CCN(c2ccccc2NC(=O)c2cc(Cl)c[nH]2)CC1 ZINC000040466617 425851268 /nfs/dbraw/zinc/85/12/68/425851268.db2.gz NGAXQSQFHGEOKD-UHFFFAOYSA-N 0 1 318.808 2.672 50 0 DFAAMN O=C1CCCN1c1ccc(CNCc2cccc3c2OCO3)cc1 ZINC000047495926 425870001 /nfs/dbraw/zinc/87/00/01/425870001.db2.gz KOEQBDHPONXXIJ-UHFFFAOYSA-N 0 1 324.380 2.832 50 0 DFAAMN Cc1csc(NC(=O)CN(C)CCCc2ccccc2)n1 ZINC000048355878 425874934 /nfs/dbraw/zinc/87/49/34/425874934.db2.gz RTUFRRYPNFQTEM-UHFFFAOYSA-N 0 1 303.431 2.955 50 0 DFAAMN FC(F)(F)COc1cccc(CNc2ncnc3[nH]cnc32)c1 ZINC000048374910 425875084 /nfs/dbraw/zinc/87/50/84/425875084.db2.gz GYIYMFRYVLOKTO-UHFFFAOYSA-N 0 1 323.278 2.906 50 0 DFAAMN CC(C)(C)n1cc(CNCc2cccnc2-n2cccn2)cn1 ZINC000048711368 425877213 /nfs/dbraw/zinc/87/72/13/425877213.db2.gz CCOXHQPQFZNAOI-UHFFFAOYSA-N 0 1 310.405 2.509 50 0 DFAAMN COCC[C@@H]1CCCCN1C(=O)c1cccc2[nH]c(C)nc21 ZINC000071614420 425987024 /nfs/dbraw/zinc/98/70/24/425987024.db2.gz VSIDWQHJXNZSFF-ZDUSSCGKSA-N 0 1 301.390 2.903 50 0 DFAAMN CN1CC[C@@H](Sc2nc3ccc(C(F)(F)F)cc3[nH]2)C1=O ZINC000071909279 426003173 /nfs/dbraw/zinc/00/31/73/426003173.db2.gz HAEJCXZKQLGOKN-SNVBAGLBSA-N 0 1 315.320 2.905 50 0 DFAAMN COc1cc2nc(C)sc2cc1NC(=O)CN(C)C(C)C ZINC000069538375 425946279 /nfs/dbraw/zinc/94/62/79/425946279.db2.gz KAFSWFNKRFTQGS-UHFFFAOYSA-N 0 1 307.419 2.892 50 0 DFAAMN Cc1cc(CNC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)no1 ZINC000069620066 425950142 /nfs/dbraw/zinc/95/01/42/425950142.db2.gz CWZOEMNQQUKQHU-CYBMUJFWSA-N 0 1 309.410 2.720 50 0 DFAAMN O=C(CN1CC[C@H](c2ccccc2)C1)NCc1ccc(F)cc1 ZINC000069667115 425953594 /nfs/dbraw/zinc/95/35/94/425953594.db2.gz SKJBAIORVIUKJL-KRWDZBQOSA-N 0 1 312.388 2.931 50 0 DFAAMN COc1ccc(CN2CCC[C@H]2Cn2nc(C)nc2C)cc1F ZINC000069699877 425953991 /nfs/dbraw/zinc/95/39/91/425953991.db2.gz PUUOKQPUIOKEOX-HNNXBMFYSA-N 0 1 318.396 2.707 50 0 DFAAMN CCc1c(NC(=O)c2cccc(C)n2)[nH]nc1-c1ccncc1 ZINC000069705124 425954312 /nfs/dbraw/zinc/95/43/12/425954312.db2.gz XZCTZCBCUGRWDN-UHFFFAOYSA-N 0 1 307.357 2.990 50 0 DFAAMN Cc1nc(C2(NC(=O)[C@H](C)N3CCCCCC3)CCCC2)no1 ZINC000074043416 426038139 /nfs/dbraw/zinc/03/81/39/426038139.db2.gz XIWHGSVODJVOSW-ZDUSSCGKSA-N 0 1 320.437 2.528 50 0 DFAAMN Cc1nnc(SCCC(=O)N[C@H]2c3ccccc3C[C@@H]2C)[nH]1 ZINC000074368118 426047488 /nfs/dbraw/zinc/04/74/88/426047488.db2.gz ZWGWEVMNGWBAIM-ZUZCIYMTSA-N 0 1 316.430 2.645 50 0 DFAAMN CC[C@H](NC(=O)N1CCN(CC(C)C)CC1)c1ccncc1 ZINC000074438777 426050664 /nfs/dbraw/zinc/05/06/64/426050664.db2.gz SOTJMAHCZKOQDQ-INIZCTEOSA-N 0 1 304.438 2.516 50 0 DFAAMN O=C1CC2(CN1)CCN(Cc1cccc(C(F)(F)F)c1)CC2 ZINC000075012245 426060943 /nfs/dbraw/zinc/06/09/43/426060943.db2.gz GGZWKUBCQHUDQX-UHFFFAOYSA-N 0 1 312.335 2.808 50 0 DFAAMN Cc1cccc(NS(=O)(=O)c2cccc(COC(C)C)c2)n1 ZINC000072265393 426010894 /nfs/dbraw/zinc/01/08/94/426010894.db2.gz GJJQMESXCRMXPG-UHFFFAOYSA-N 0 1 320.414 3.116 50 0 DFAAMN Cc1cc(C)n([C@@H]2CCN(Cc3ccc4c(c3)OCCO4)C2)n1 ZINC000072149474 426011057 /nfs/dbraw/zinc/01/10/57/426011057.db2.gz CWIJLKNROUPUDT-MRXNPFEDSA-N 0 1 313.401 2.718 50 0 DFAAMN Cc1cc([C@@H]2CCCN(C(=O)CC[C@@H]3CCCCO3)C2)n[nH]1 ZINC000076060071 426095945 /nfs/dbraw/zinc/09/59/45/426095945.db2.gz APJZVMJOFTVYOH-CABCVRRESA-N 0 1 305.422 2.773 50 0 DFAAMN O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cc[nH]c(=O)c1 ZINC000128712749 426130218 /nfs/dbraw/zinc/13/02/18/426130218.db2.gz HGNYVKJNODVCPV-UHFFFAOYSA-N 0 1 320.308 2.764 50 0 DFAAMN Cc1ccccc1N1CCN(C(=O)c2cc(C3CC3)[nH]n2)[C@H](C)C1 ZINC000077387406 426131566 /nfs/dbraw/zinc/13/15/66/426131566.db2.gz CTLNLQDEDKPVRD-CQSZACIVSA-N 0 1 324.428 2.946 50 0 DFAAMN Cc1ccc(OC[C@@H]2CCCN(C(=O)CN3CCCC3)C2)cc1 ZINC000077423066 426133336 /nfs/dbraw/zinc/13/33/36/426133336.db2.gz ISGKMJOKCFTWSP-QGZVFWFLSA-N 0 1 316.445 2.708 50 0 DFAAMN CC(C)C[C@@H](O)C1CCN(Cc2ccc(N(C)C)nc2)CC1 ZINC000077428169 426133676 /nfs/dbraw/zinc/13/36/76/426133676.db2.gz PQVGSDQLQDSVMJ-QGZVFWFLSA-N 0 1 305.466 2.767 50 0 DFAAMN Cc1ccc2nc([C@H]3CCCN3C(=O)c3cccnn3)[nH]c2c1 ZINC000077503964 426136536 /nfs/dbraw/zinc/13/65/36/426136536.db2.gz ZSIBZIBXRKUEEH-OAHLLOKOSA-N 0 1 307.357 2.639 50 0 DFAAMN Cc1ccc(F)cc1NS(=O)(=O)c1c[nH]c2ncccc12 ZINC000075535557 426075830 /nfs/dbraw/zinc/07/58/30/426075830.db2.gz BZJNJLGHBZHZEC-UHFFFAOYSA-N 0 1 305.334 2.811 50 0 DFAAMN Cc1oc(-c2cc[nH]n2)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000075518884 426076240 /nfs/dbraw/zinc/07/62/40/426076240.db2.gz QDIXKRGETFHGLT-UHFFFAOYSA-N 0 1 321.333 2.918 50 0 DFAAMN COCCN1CCCN(C(=O)C[C@@H](C)c2ccccc2F)CC1 ZINC000075582420 426078089 /nfs/dbraw/zinc/07/80/89/426078089.db2.gz KRIGCHWGZAYQEC-OAHLLOKOSA-N 0 1 322.424 2.500 50 0 DFAAMN CC(=O)NC[C@H]1CCCN(c2ccnc3cc(F)ccc32)C1 ZINC000075611427 426078671 /nfs/dbraw/zinc/07/86/71/426078671.db2.gz GRARCAHKPFMQMM-CYBMUJFWSA-N 0 1 301.365 2.726 50 0 DFAAMN CCCOc1ccc(CN(C)[C@H](C)C[S@](C)=O)cc1OC ZINC000170595419 426139478 /nfs/dbraw/zinc/13/94/78/426139478.db2.gz RDVHEWHDTIGXCQ-ASSNKEHSSA-N 0 1 313.463 2.683 50 0 DFAAMN C[C@H](NCc1ccccc1OCCO)c1ccc(Cl)nc1 ZINC000089905008 426316993 /nfs/dbraw/zinc/31/69/93/426316993.db2.gz KPSREVVLUZLCFZ-LBPRGKRZSA-N 0 1 306.793 2.957 50 0 DFAAMN C[C@H](CNC(=O)OC(C)(C)C)N(C)Cc1cnc2ccccn12 ZINC000089901178 426317180 /nfs/dbraw/zinc/31/71/80/426317180.db2.gz LVIDVILDFMXVIG-CYBMUJFWSA-N 0 1 318.421 2.679 50 0 DFAAMN CC[C@H](NC(=O)[C@@H](C)OC1CCCCCC1)c1n[nH]c(C)n1 ZINC000089943697 426321378 /nfs/dbraw/zinc/32/13/78/426321378.db2.gz HCGWRJZCFOYETD-RISCZKNCSA-N 0 1 308.426 2.808 50 0 DFAAMN CC(=O)Nc1cccc([C@@H](C)NCc2cccc(N(C)C)n2)c1 ZINC000090851555 426332075 /nfs/dbraw/zinc/33/20/75/426332075.db2.gz REJNRQAJCQVXMN-CYBMUJFWSA-N 0 1 312.417 2.957 50 0 DFAAMN CCc1cc(C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)n[nH]1 ZINC000089282739 426285032 /nfs/dbraw/zinc/28/50/32/426285032.db2.gz BTLYPBKDFOUDNV-ZDUSSCGKSA-N 0 1 319.430 2.855 50 0 DFAAMN CCc1cc(C(=O)N(Cc2cccs2)C[C@H]2CCCO2)n[nH]1 ZINC000089282740 426285160 /nfs/dbraw/zinc/28/51/60/426285160.db2.gz BTLYPBKDFOUDNV-CYBMUJFWSA-N 0 1 319.430 2.855 50 0 DFAAMN C[C@@H]1CN(C(=O)c2ccc(F)c(COCC3CC3)c2)C[C@H](C)N1 ZINC000153713723 426401341 /nfs/dbraw/zinc/40/13/41/426401341.db2.gz NHKJNFUAOVCCOS-BETUJISGSA-N 0 1 320.408 2.575 50 0 DFAAMN C[C@@H]1CN(C(=O)/C=C/c2ccccc2Br)C[C@H](C)N1 ZINC000153749055 426403912 /nfs/dbraw/zinc/40/39/12/426403912.db2.gz VPNGQDZMQNYKEJ-GRPTYIHUSA-N 0 1 323.234 2.671 50 0 DFAAMN C[C@H](C(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1)n1cccn1 ZINC000095351182 426366807 /nfs/dbraw/zinc/36/68/07/426366807.db2.gz NPOLCBIIRODSRY-SECBINFHSA-N 0 1 317.299 2.751 50 0 DFAAMN Cc1nccn1CC[N@H+](C)[C@H](C(=O)[O-])c1cc(C)ccc1C ZINC000095363159 426367524 /nfs/dbraw/zinc/36/75/24/426367524.db2.gz BVVBRGHUFKECDA-INIZCTEOSA-N 0 1 301.390 2.566 50 0 DFAAMN CSCC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 ZINC000095368869 426367575 /nfs/dbraw/zinc/36/75/75/426367575.db2.gz QLECXBFMWYBPKG-GOEBONIOSA-N 0 1 322.449 2.612 50 0 DFAAMN CCc1noc(C[N@@H+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)n1 ZINC000095372551 426369196 /nfs/dbraw/zinc/36/91/96/426369196.db2.gz DKZYBEAJQXLMCW-CQSZACIVSA-N 0 1 315.373 2.710 50 0 DFAAMN CCc1noc(C[N@H+]2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)n1 ZINC000095372551 426369198 /nfs/dbraw/zinc/36/91/98/426369198.db2.gz DKZYBEAJQXLMCW-CQSZACIVSA-N 0 1 315.373 2.710 50 0 DFAAMN CC(C)n1ccnc1[C@H]1CCCN(c2ncnc3[nH]cnc32)C1 ZINC000095373080 426369254 /nfs/dbraw/zinc/36/92/54/426369254.db2.gz NRBXSMRKAGEFFZ-LBPRGKRZSA-N 0 1 311.393 2.514 50 0 DFAAMN CCn1ccc(C[N@H+]2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)n1 ZINC000095384770 426371028 /nfs/dbraw/zinc/37/10/28/426371028.db2.gz VBZYGRPIODMYJY-INIZCTEOSA-N 0 1 313.401 2.981 50 0 DFAAMN CS(=O)(=O)CCCN1C[C@@H]2CCCC[C@@]21c1ccccc1 ZINC000095415956 426372157 /nfs/dbraw/zinc/37/21/57/426372157.db2.gz WRPDGIBPHFAQAK-DLBZAZTESA-N 0 1 307.459 2.822 50 0 DFAAMN C[C@@H](O)CCN(C)C(=O)N[C@@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000095971266 426379382 /nfs/dbraw/zinc/37/93/82/426379382.db2.gz QTFCDMZXPMTPPP-ZJUUUORDSA-N 0 1 324.812 2.690 50 0 DFAAMN N[C@H](C(=O)N1CC[C@@H](COCc2ccccc2)C1)c1ccccc1 ZINC000095971155 426379601 /nfs/dbraw/zinc/37/96/01/426379601.db2.gz NVPJBZSVTUKGLT-MJGOQNOKSA-N 0 1 324.424 2.752 50 0 DFAAMN CCC1(CC)[C@H](NCc2nnc3n2CCCCC3)C[C@@H]1OC ZINC000095987739 426384213 /nfs/dbraw/zinc/38/42/13/426384213.db2.gz NZZQCROMYYXCSB-KGLIPLIRSA-N 0 1 306.454 2.688 50 0 DFAAMN Cc1cnc(C(=O)Nc2nc3ccc(C(F)(F)F)cc3[nH]2)cn1 ZINC000153788673 426406346 /nfs/dbraw/zinc/40/63/46/426406346.db2.gz DGIKWCADSVZJNT-UHFFFAOYSA-N 0 1 321.262 2.932 50 0 DFAAMN CCCN1Cc2cccc(NS(=O)(=O)c3cccnc3)c2C1 ZINC000095995744 426386046 /nfs/dbraw/zinc/38/60/46/426386046.db2.gz CCYQURSCFJWBPK-UHFFFAOYSA-N 0 1 317.414 2.608 50 0 DFAAMN c1nc2c(n1CCc1ccccc1)CCN(C[C@H]1CCOC1)C2 ZINC000096004553 426387399 /nfs/dbraw/zinc/38/73/99/426387399.db2.gz KANLMLIYNCWUTN-QGZVFWFLSA-N 0 1 311.429 2.520 50 0 DFAAMN C/C=C/C=C\C(=O)NC1CCN(Cc2ccccc2OC)CC1 ZINC000096309315 426413243 /nfs/dbraw/zinc/41/32/43/426413243.db2.gz HRXXETJGBNYHBK-STMOGGTPSA-N 0 1 314.429 2.908 50 0 DFAAMN COc1ccc(-c2cnc(CN3CC[C@@]4(CCOC4)C3)o2)cc1 ZINC000153892146 426413262 /nfs/dbraw/zinc/41/32/62/426413262.db2.gz LMKTWOGXTHJMQW-GOSISDBHSA-N 0 1 314.385 2.963 50 0 DFAAMN COc1ccc(CN[C@@H](Cn2cncn2)c2ccccc2)cc1 ZINC000096403862 426415448 /nfs/dbraw/zinc/41/54/48/426415448.db2.gz FLKLEXDGIHMTCF-SFHVURJKSA-N 0 1 308.385 2.818 50 0 DFAAMN CCc1cc(CN[C@@H](C)CC(=O)Nc2ccc(OC)cc2)on1 ZINC000096478226 426432948 /nfs/dbraw/zinc/43/29/48/426432948.db2.gz ZYRGGOBMSMZXLQ-LBPRGKRZSA-N 0 1 317.389 2.753 50 0 DFAAMN COC(=O)c1ccc(Cl)c(CN2CC[C@]3(CCOC3)C2)c1 ZINC000096500524 426436500 /nfs/dbraw/zinc/43/65/00/426436500.db2.gz UGVZJCIXEAHTGK-INIZCTEOSA-N 0 1 309.793 2.739 50 0 DFAAMN O[C@@H](CN1CCC(c2cn[nH]c2)CC1)c1cc(F)ccc1F ZINC000097203439 426459123 /nfs/dbraw/zinc/45/91/23/426459123.db2.gz QSXWEZVDQJHWPO-INIZCTEOSA-N 0 1 307.344 2.601 50 0 DFAAMN Cc1[nH]nc(CCC(=O)N(C)CC[C@@H](O)c2ccccc2)c1C ZINC000097594888 426469871 /nfs/dbraw/zinc/46/98/71/426469871.db2.gz RNPAQJDDCXRYJT-QGZVFWFLSA-N 0 1 315.417 2.541 50 0 DFAAMN Cc1[nH]n(C)c(=O)c1CCOC(=O)Nc1cccc(Cl)c1 ZINC000100326411 426482061 /nfs/dbraw/zinc/48/20/61/426482061.db2.gz VXUSIPBOWHVILR-GFCCVEGCSA-N 0 1 309.753 2.743 50 0 DFAAMN Cc1[nH]n(-c2ccccc2)c(=O)c1CCC(=O)N1CCCCC1 ZINC000101314809 426483786 /nfs/dbraw/zinc/48/37/86/426483786.db2.gz OCACXVAKJCDLMF-INIZCTEOSA-N 0 1 313.401 2.818 50 0 DFAAMN COCc1nc([C@H]2CCCCN2Cc2c(F)cccc2F)n[nH]1 ZINC000289049729 426572828 /nfs/dbraw/zinc/57/28/28/426572828.db2.gz IGJWMWUUBQGDQA-CQSZACIVSA-N 0 1 322.359 2.957 50 0 DFAAMN COCc1nc([C@@H]2CCCCN2Cc2ccccc2F)n[nH]1 ZINC000289147444 426592505 /nfs/dbraw/zinc/59/25/05/426592505.db2.gz PYSURAHTWLMKNL-AWEZNQCLSA-N 0 1 304.369 2.817 50 0 DFAAMN CCc1ccc(CC)c(NC(=O)NCCN2CCCOCC2)c1 ZINC000225469689 426600975 /nfs/dbraw/zinc/60/09/75/426600975.db2.gz SMUQHSGVYCVULN-UHFFFAOYSA-N 0 1 319.449 2.655 50 0 DFAAMN C[C@@H]1CCCCN1C1CN(Cc2cnc(N3CCCC3)s2)C1 ZINC000240517178 426714951 /nfs/dbraw/zinc/71/49/51/426714951.db2.gz NWISWTKTDNOPCG-CQSZACIVSA-N 0 1 320.506 2.802 50 0 DFAAMN Cc1ccc(C)c([C@@H](NC(=O)CN2CCCC2)c2cccnc2)c1 ZINC000240971696 426715562 /nfs/dbraw/zinc/71/55/62/426715562.db2.gz UBGJBKIKZMLTGT-FQEVSTJZSA-N 0 1 323.440 3.000 50 0 DFAAMN Cc1cc(S(=O)(=O)Nc2cnc3c(c2)COCC3)c(C)s1 ZINC000242288013 426718465 /nfs/dbraw/zinc/71/84/65/426718465.db2.gz YKKKKVIGWFWTAS-UHFFFAOYSA-N 0 1 324.427 2.633 50 0 DFAAMN CCc1nc(CN2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)n[nH]1 ZINC000244748809 426726709 /nfs/dbraw/zinc/72/67/09/426726709.db2.gz OOSSPETVCLKAJK-ZDUSSCGKSA-N 0 1 314.368 2.720 50 0 DFAAMN O=[S@@](CCN1CCCC[C@H]1Cn1cccn1)c1ccccc1 ZINC000247308967 426926425 /nfs/dbraw/zinc/92/64/25/426926425.db2.gz HWWIXHZQPOPRCW-AOMKIAJQSA-N 0 1 317.458 2.545 50 0 DFAAMN O[C@H](CN1CCCC[C@H]1Cn1cccn1)c1cc(F)ccc1F ZINC000247769416 426960893 /nfs/dbraw/zinc/96/08/93/426960893.db2.gz NINJVFNNGHCLPC-WMLDXEAASA-N 0 1 321.371 2.749 50 0 DFAAMN CCc1cccc(NC(=O)CN2CCCC[C@H]2c2nnc[nH]2)c1 ZINC000182762969 427140287 /nfs/dbraw/zinc/14/02/87/427140287.db2.gz QIQMQCAKUABUAA-HNNXBMFYSA-N 0 1 313.405 2.533 50 0 DFAAMN NC(=O)[C@H]1CCCC[C@@H]1NCc1ncc(-c2ccccc2F)o1 ZINC000130791860 271038197 /nfs/dbraw/zinc/03/81/97/271038197.db2.gz JTAUCPRWJMOPKM-JSGCOSHPSA-N 0 1 317.364 2.614 50 0 DFAAMN CC(C)N(C)c1ccc(CNCc2ccc3c(c2)OCO3)cn1 ZINC000252479225 427176518 /nfs/dbraw/zinc/17/65/18/427176518.db2.gz BBQAXFYVHSMTNY-UHFFFAOYSA-N 0 1 313.401 2.945 50 0 DFAAMN CCOC[C@H](O)CN1CCC[C@H]1c1nc2ccccc2n1CC ZINC000252517728 427184697 /nfs/dbraw/zinc/18/46/97/427184697.db2.gz PYUQBZFGGFEAGQ-PBHICJAKSA-N 0 1 317.433 2.591 50 0 DFAAMN CC1(C)CC[C@H]1N[C@@H](C(N)=O)c1cccc(Br)c1 ZINC000284356046 427190211 /nfs/dbraw/zinc/19/02/11/427190211.db2.gz NOZZEVPRLXOPLK-VXGBXAGGSA-N 0 1 311.223 2.754 50 0 DFAAMN c1c[nH]c(C[N@@H+]2C[C@H](COCC3CC3)C3(C2)CCOCC3)c1 ZINC000257193692 427306075 /nfs/dbraw/zinc/30/60/75/427306075.db2.gz ZGMUJTFZBONEMG-MRXNPFEDSA-N 0 1 304.434 2.670 50 0 DFAAMN Cc1[nH]ncc1CNC(=O)C[C@@H](c1ccsc1)n1cccc1 ZINC000263588888 427528613 /nfs/dbraw/zinc/52/86/13/427528613.db2.gz ZMUOAVSZPLELLW-HNNXBMFYSA-N 0 1 314.414 2.877 50 0 DFAAMN Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(Cc2c[nH]cn2)C1 ZINC000343755749 272212742 /nfs/dbraw/zinc/21/27/42/272212742.db2.gz YUIUUQRLZXZSII-JTQLQIEISA-N 0 1 313.327 2.542 50 0 DFAAMN O[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1coc2ccccc12 ZINC000344717437 272360366 /nfs/dbraw/zinc/36/03/66/272360366.db2.gz QTOJMEWNRSIQGG-YESZJQIVSA-N 0 1 301.386 2.795 50 0 DFAAMN CCc1csc(CCNC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1 ZINC000299789950 427770549 /nfs/dbraw/zinc/77/05/49/427770549.db2.gz AQUCFBCYNGHIEX-JTQLQIEISA-N 0 1 318.446 2.526 50 0 DFAAMN CCN1CCN(c2ncnc3c4cc(Cl)ccc4[nH]c32)CC1 ZINC000004937329 273667753 /nfs/dbraw/zinc/66/77/53/273667753.db2.gz INWNNDZJEZGTHA-UHFFFAOYSA-N 0 1 315.808 2.906 50 0 DFAAMN CN(C)[C@@H](CNC(=O)[C@H]1COc2ccccc21)c1cccs1 ZINC000071904520 273804926 /nfs/dbraw/zinc/80/49/26/273804926.db2.gz YTBFYJJYAHNQTF-KBPBESRZSA-N 0 1 316.426 2.643 50 0 DFAAMN Cc1nc([C@@H]2CCCCN2C(=O)Cc2cccc(F)c2F)n[nH]1 ZINC000408469698 428666861 /nfs/dbraw/zinc/66/68/61/428666861.db2.gz KYERFBIUPMQZDY-ZDUSSCGKSA-N 0 1 320.343 2.688 50 0 DFAAMN O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1 ZINC000052723710 275042738 /nfs/dbraw/zinc/04/27/38/275042738.db2.gz ARVYCDPHIDHTMS-UHFFFAOYSA-N 0 1 322.412 2.604 50 0 DFAAMN CCC[C@@H]1CN(C(=O)c2ccnnc2)CCN1Cc1ccccc1 ZINC000097034086 276030912 /nfs/dbraw/zinc/03/09/12/276030912.db2.gz DZGAHTHXLLFHDD-GOSISDBHSA-N 0 1 324.428 2.603 50 0 DFAAMN COCC(C)(C)N[C@H](C)c1nnn(-c2ccc(F)cc2)c1C ZINC000095991177 277481790 /nfs/dbraw/zinc/48/17/90/277481790.db2.gz CNXPYKTYHIJCDV-LLVKDONJSA-N 0 1 306.385 2.790 50 0 DFAAMN COc1cccc([C@H]2CCCN2CC(=O)N2CCCCC2)c1 ZINC000054668231 278022316 /nfs/dbraw/zinc/02/23/16/278022316.db2.gz DNQJTORFJUHTAA-QGZVFWFLSA-N 0 1 302.418 2.845 50 0 DFAAMN C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 ZINC000237511029 278217265 /nfs/dbraw/zinc/21/72/65/278217265.db2.gz ICUTVMYANBUFOE-JOYOIKCWSA-N 0 1 303.280 2.552 50 0 DFAAMN C[C@]1(Cc2ccccc2)CCCN1Cc1ncnn1CCF ZINC000241338542 280162008 /nfs/dbraw/zinc/16/20/08/280162008.db2.gz MBNIDPWYFOEOKE-QGZVFWFLSA-N 0 1 302.397 2.845 50 0 DFAAMN Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)on1 ZINC000012422433 280375487 /nfs/dbraw/zinc/37/54/87/280375487.db2.gz DLNFQTDVRXGIJL-UHFFFAOYSA-N 0 1 304.693 2.939 50 0 DFAAMN C[C@@H]1CNCCN1C(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F ZINC000125352627 297103379 /nfs/dbraw/zinc/10/33/79/297103379.db2.gz WBBFBNXGJYFLTB-WXHSDQCUSA-N 0 1 312.335 2.629 50 0 DFAAMN COC(=O)[C@H](NCc1cn[nH]c1C)c1ccc2ccccc2c1 ZINC000097102482 323209077 /nfs/dbraw/zinc/20/90/77/323209077.db2.gz WDWZHXHLHVPQTE-QGZVFWFLSA-N 0 1 309.369 2.875 50 0 DFAAMN CCc1cc(N2CC[C@](C(=O)[O-])(c3ccccc3)C2)nc(C)[nH+]1 ZINC000534646034 334308461 /nfs/dbraw/zinc/30/84/61/334308461.db2.gz BWWGXCSXMGEZSO-GOSISDBHSA-N 0 1 311.385 2.580 50 0 DFAAMN COc1ccccc1OCC[N@H+]1CCC[C@@H](CC(=O)[O-])CC1 ZINC000299743820 534200458 /nfs/dbraw/zinc/20/04/58/534200458.db2.gz MLDDCVVRSHGPHV-CQSZACIVSA-N 0 1 307.390 2.651 50 0 DFAAMN c1c(Cc2ccccc2)[nH]nc1C1CCN(c2ncncn2)CC1 ZINC000223859135 563737240 /nfs/dbraw/zinc/73/72/40/563737240.db2.gz HFYIRNNZWBVGSY-UHFFFAOYSA-N 0 1 320.400 2.570 50 0 DFAAMN O=C([O-])c1cc[nH+]c(N2CCC(OCc3ccccc3)CC2)c1 ZINC000095375449 598218598 /nfs/dbraw/zinc/21/85/98/598218598.db2.gz YNEJONXTYJPCIH-UHFFFAOYSA-N 0 1 312.369 2.965 50 0 DFAAMN Cc1cc(NC(=O)[C@@H](Sc2c[nH]nn2)c2ccccc2)no1 ZINC000095482021 185373774 /nfs/dbraw/zinc/37/37/74/185373774.db2.gz HESGLCUOEPSNET-ZDUSSCGKSA-N 0 1 315.358 2.573 50 0 DFAAMN Cc1ccc(N2CCCN(Cc3ccc(F)cc3)CC2)nn1 ZINC000095517842 185376650 /nfs/dbraw/zinc/37/66/50/185376650.db2.gz BLLMMGNZRHFOLV-UHFFFAOYSA-N 0 1 300.381 2.636 50 0 DFAAMN O=C([O-])[C@@H](c1ccccc1)N1CCC[N@H+](C2CCCC2)CC1 ZINC000095526305 185378042 /nfs/dbraw/zinc/37/80/42/185378042.db2.gz ZABFRDZJZAOOOP-QGZVFWFLSA-N 0 1 302.418 2.763 50 0 DFAAMN O=C([O-])[C@@H](c1ccccc1)[N@@H+]1CCCN(C2CCCC2)CC1 ZINC000095526305 185378043 /nfs/dbraw/zinc/37/80/43/185378043.db2.gz ZABFRDZJZAOOOP-QGZVFWFLSA-N 0 1 302.418 2.763 50 0 DFAAMN O=C([O-])[C@@H](c1ccccc1)[N@H+]1CCCN(C2CCCC2)CC1 ZINC000095526305 185378044 /nfs/dbraw/zinc/37/80/44/185378044.db2.gz ZABFRDZJZAOOOP-QGZVFWFLSA-N 0 1 302.418 2.763 50 0 DFAAMN O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1ccco1 ZINC000005770238 398352815 /nfs/dbraw/zinc/35/28/15/398352815.db2.gz JEVKHOLGRKXLGA-SDNWHVSQSA-N 0 1 314.341 2.632 50 0 DFAAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCCCCC1 ZINC000007472479 398362963 /nfs/dbraw/zinc/36/29/63/398362963.db2.gz JZNCLCAJIRTJDY-UHFFFAOYSA-N 0 1 316.430 2.966 50 0 DFAAMN CCNC(=O)[C@@H](C)Sc1nc(C=Cc2cccs2)n[nH]1 ZINC000096940101 185393313 /nfs/dbraw/zinc/39/33/13/185393313.db2.gz AYWXTXNVKWNVRQ-ATJFRQLMSA-N 0 1 308.432 2.653 50 0 DFAAMN CN1C(=O)C[C@H](NCc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000092849924 185346672 /nfs/dbraw/zinc/34/66/72/185346672.db2.gz XTJXJAHGVLMISK-DOTOQJQBSA-N 0 1 315.804 2.797 50 0 DFAAMN C[N@@H+](CC1CCOCC1)[C@@H](C(=O)[O-])c1cc2ccccc2o1 ZINC000095392784 185351734 /nfs/dbraw/zinc/35/17/34/185351734.db2.gz FXMVVDKVCGRUNV-MRXNPFEDSA-N 0 1 303.358 2.917 50 0 DFAAMN NC(=O)[C@@H]1CCCN1Cc1ccccc1NCc1ccsc1 ZINC000095428970 185362571 /nfs/dbraw/zinc/36/25/71/185362571.db2.gz SATQFKRCQXYIOQ-INIZCTEOSA-N 0 1 315.442 2.810 50 0 DFAAMN Cc1cc(N(C)C)cc(C)c1NS(=O)(=O)c1cncc(F)c1 ZINC000095433545 185364039 /nfs/dbraw/zinc/36/40/39/185364039.db2.gz BHAMIIHTISEQRE-UHFFFAOYSA-N 0 1 323.393 2.704 50 0 DFAAMN Cc1cnc([C@@H](C)NC(=O)Nc2ccc3[nH]nnc3c2)s1 ZINC000095434481 185364304 /nfs/dbraw/zinc/36/43/04/185364304.db2.gz UTJIAGLOYHRCGY-MRVPVSSYSA-N 0 1 302.363 2.606 50 0 DFAAMN COc1ccc(-c2cc(C(=O)N(C)[C@@H](C)CSC)n[nH]2)cc1 ZINC000095421541 185360610 /nfs/dbraw/zinc/36/06/10/185360610.db2.gz IYBRSULZEFDZBO-NSHDSACASA-N 0 1 319.430 2.909 50 0 DFAAMN Cc1ccc2nc([C@@H]3CCCN(C(=O)C4=COCC4)C3)[nH]c2c1 ZINC000095446057 185367638 /nfs/dbraw/zinc/36/76/38/185367638.db2.gz ZJVFBOYMIGNJFK-CYBMUJFWSA-N 0 1 311.385 2.882 50 0 DFAAMN C[C@@H](NC(=O)CN(C)[C@@H]1CCSC1)c1ccc(F)cc1F ZINC000095441911 185366375 /nfs/dbraw/zinc/36/63/75/185366375.db2.gz MGUBZYPGQFTAKL-ZYHUDNBSSA-N 0 1 314.401 2.579 50 0 DFAAMN COc1cccc(CN[C@H](C[S@](C)=O)c2ccccc2)c1 ZINC000095462656 185371347 /nfs/dbraw/zinc/37/13/47/185371347.db2.gz YJXYZSWFHBGIJM-DYESRHJHSA-N 0 1 303.427 2.905 50 0 DFAAMN CNC(=O)Cc1noc(-c2cc(Cl)c3ccccc3c2O)n1 ZINC000097114114 185412374 /nfs/dbraw/zinc/41/23/74/185412374.db2.gz SSYHOHQTIAYUCV-UHFFFAOYSA-N 0 1 317.732 2.537 50 0 DFAAMN Cc1nc(C)c(CC(=O)NCc2n[nH]c3c2CCCCC3)s1 ZINC000584889740 398427236 /nfs/dbraw/zinc/42/72/36/398427236.db2.gz RKYAXNAMAIVTJQ-UHFFFAOYSA-N 0 1 318.446 2.611 50 0 DFAAMN C[N@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)c1cc(Cl)ccc1O)C2 ZINC000584900460 398430078 /nfs/dbraw/zinc/43/00/78/398430078.db2.gz AGHXUFJIGRUYDD-AAEUAGOBSA-N 0 1 308.809 2.602 50 0 DFAAMN C[N@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)c1cc(Cl)ccc1[O-])C2 ZINC000584900460 398430082 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/nfs/dbraw/zinc/89/24/34/425892434.db2.gz OISIHRSGYIVKRE-UHFFFAOYSA-N 0 1 319.409 2.606 50 0 DFAAMN CCCCC(=O)Nc1ccc(NC(=O)Cc2cnc[nH]2)cc1 ZINC000055243116 425892569 /nfs/dbraw/zinc/89/25/69/425892569.db2.gz PZFVVYLBPUOGSP-UHFFFAOYSA-N 0 1 300.362 2.720 50 0 DFAAMN O=C(Nc1nccs1)[C@@H](Sc1c[nH]nn1)c1ccccc1 ZINC000670417530 544039251 /nfs/dbraw/zinc/03/92/51/544039251.db2.gz VAIXWWKBXWHEBQ-NSHDSACASA-N 0 1 317.399 2.733 50 0 DFAAMN Cc1nc2ccc(CC(=O)NC[C@H](O)c3ccc(C)cc3)cc2[nH]1 ZINC000670473355 544045550 /nfs/dbraw/zinc/04/55/50/544045550.db2.gz NOFGXSSYTNVFJR-SFHVURJKSA-N 0 1 323.396 2.572 50 0 DFAAMN CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1 ZINC000065195848 425902369 /nfs/dbraw/zinc/90/23/69/425902369.db2.gz VCMNDRZIWBDORX-UHFFFAOYSA-N 0 1 311.433 2.687 50 0 DFAAMN O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@H]1CCCO1 ZINC000066445161 425904292 /nfs/dbraw/zinc/90/42/92/425904292.db2.gz ADYRXCCBHKDQPG-UONOGXRCSA-N 0 1 301.346 2.532 50 0 DFAAMN Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)C3([NH3+])CC3)C2)cc1 ZINC000067446967 425910498 /nfs/dbraw/zinc/91/04/98/425910498.db2.gz QRVLQHJMUISVFM-OAHLLOKOSA-N 0 1 324.428 2.582 50 0 DFAAMN O=C(Nc1cnc2n1CCCC2)c1ccc(CN2CCCC2)o1 ZINC000067650226 425911845 /nfs/dbraw/zinc/91/18/45/425911845.db2.gz LAEDEDIXXRGKGE-UHFFFAOYSA-N 0 1 314.389 2.661 50 0 DFAAMN CC(C)c1cc(C2CCN(C(=O)c3ccnc(N)c3)CC2)n[nH]1 ZINC000067675416 425912431 /nfs/dbraw/zinc/91/24/31/425912431.db2.gz KJHQTMIQASQHDJ-UHFFFAOYSA-N 0 1 313.405 2.530 50 0 DFAAMN Cc1cccc2nc(CCNC(=O)c3cc(C(C)C)on3)[nH]c21 ZINC000067804149 425913176 /nfs/dbraw/zinc/91/31/76/425913176.db2.gz KBFAMNLYYGRRCM-UHFFFAOYSA-N 0 1 312.373 2.955 50 0 DFAAMN CC(C)c1cc(C(=O)N2CCN(C)[C@H](c3ccccc3)C2)n[nH]1 ZINC000067804033 425913305 /nfs/dbraw/zinc/91/33/05/425913305.db2.gz TWFLJTBKLOHGMP-KRWDZBQOSA-N 0 1 312.417 2.662 50 0 DFAAMN O=C(c1ccn[nH]1)N1CCC[C@H](c2n[nH]cc2-c2ccccc2)C1 ZINC000067804009 425913428 /nfs/dbraw/zinc/91/34/28/425913428.db2.gz APYYWPPGTTYPLB-AWEZNQCLSA-N 0 1 321.384 2.820 50 0 DFAAMN O=c1oc2ccccc2n1CCN1CCC[C@@H]1c1ccccn1 ZINC000067879998 425914333 /nfs/dbraw/zinc/91/43/33/425914333.db2.gz QAKATWOHQHBJMK-OAHLLOKOSA-N 0 1 309.369 2.827 50 0 DFAAMN O=C(N[C@H]1CCN(C2CC2)C1)c1cccnc1Oc1ccccc1 ZINC000067863710 425914431 /nfs/dbraw/zinc/91/44/31/425914431.db2.gz NGMUUMCTZGLWOG-AWEZNQCLSA-N 0 1 323.396 2.840 50 0 DFAAMN CN(Cc1cnn2cccnc12)Cc1cccc2ncccc12 ZINC000067896013 425914528 /nfs/dbraw/zinc/91/45/28/425914528.db2.gz NDJXUKGUGDJDPT-UHFFFAOYSA-N 0 1 303.369 2.910 50 0 DFAAMN C[C@H](CNC(=O)c1n[nH]c2ccccc21)N(C)c1ccccc1 ZINC000067920268 425914763 /nfs/dbraw/zinc/91/47/63/425914763.db2.gz AOKJWTRKVGUOQS-CYBMUJFWSA-N 0 1 308.385 2.818 50 0 DFAAMN C[C@H](Cc1cn(Cc2[nH]nc3c2CCC3)nn1)c1ccccc1 ZINC000067955616 425915296 /nfs/dbraw/zinc/91/52/96/425915296.db2.gz IZAUYDUYWYLAHU-CYBMUJFWSA-N 0 1 307.401 2.884 50 0 DFAAMN O=C(c1ccccc1OCC1CC1)N1CC[C@H](N2CC=CC2)C1 ZINC000102727284 425926221 /nfs/dbraw/zinc/92/62/21/425926221.db2.gz RAWROXLZRJJHGC-INIZCTEOSA-N 0 1 312.413 2.562 50 0 DFAAMN COc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(OC)c1 ZINC000000183182 425543541 /nfs/dbraw/zinc/54/35/41/425543541.db2.gz RYHCGGRPXDYTQF-UHFFFAOYSA-N 0 1 311.334 2.644 50 0 DFAAMN COc1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1 ZINC000000329105 425554263 /nfs/dbraw/zinc/55/42/63/425554263.db2.gz PMOGDVNFBDYZBB-INIZCTEOSA-N 0 1 309.369 2.685 50 0 DFAAMN C=C1N=C(SC)N[C@@H](c2ccc(OC)cc2)C1C(=O)OCC ZINC000000358525 425556208 /nfs/dbraw/zinc/55/62/08/425556208.db2.gz BVGGNNAYEMADKF-AWEZNQCLSA-N 0 1 320.414 2.896 50 0 DFAAMN CCc1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O ZINC000000382789 425556968 /nfs/dbraw/zinc/55/69/68/425556968.db2.gz XJQSVFFRSHDPMV-UHFFFAOYSA-N 0 1 318.398 2.873 50 0 DFAAMN O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Cl)cc1 ZINC000000480184 425564566 /nfs/dbraw/zinc/56/45/66/425564566.db2.gz DCGBEMVWSUIKNP-UHFFFAOYSA-N 0 1 318.185 2.694 50 0 DFAAMN Cc1ccnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000000271002 425549059 /nfs/dbraw/zinc/54/90/59/425549059.db2.gz XVFHFTCCXKMOJF-UHFFFAOYSA-N 0 1 304.415 3.488 50 0 DFAAMN COc1ccc2nc(SCC(=O)Nc3nccs3)[nH]c2c1 ZINC000000274416 425549917 /nfs/dbraw/zinc/54/99/17/425549917.db2.gz PBXSTQUDCKKOBF-UHFFFAOYSA-N 0 1 320.399 2.759 50 0 DFAAMN CC(C)CNC(=O)[C@@H](C)Sc1nc(-c2ccccc2F)n[nH]1 ZINC000007834958 425654944 /nfs/dbraw/zinc/65/49/44/425654944.db2.gz HVDBBIJNVYLCIK-SNVBAGLBSA-N 0 1 322.409 2.864 50 0 DFAAMN O=C(C[N@H+]1CC[C@H]2CCCC[C@@H]2C1)NCc1ccc(F)cc1 ZINC000008268033 425663679 /nfs/dbraw/zinc/66/36/79/425663679.db2.gz KZAMPXOCVULETE-HZPDHXFCSA-N 0 1 304.409 2.954 50 0 DFAAMN COc1ccc(CC(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000008751125 425675753 /nfs/dbraw/zinc/67/57/53/425675753.db2.gz CSTYQIWGSKTVDI-UHFFFAOYSA-N 0 1 308.341 2.662 50 0 DFAAMN CCc1nc(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)n[nH]1 ZINC000008757043 425676012 /nfs/dbraw/zinc/67/60/12/425676012.db2.gz VYDJWLODGQLLGL-VIFPVBQESA-N 0 1 308.382 2.934 50 0 DFAAMN CCc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)n1 ZINC000008757043 425676015 /nfs/dbraw/zinc/67/60/15/425676015.db2.gz VYDJWLODGQLLGL-VIFPVBQESA-N 0 1 308.382 2.934 50 0 DFAAMN CCCN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000005060709 425623115 /nfs/dbraw/zinc/62/31/15/425623115.db2.gz JXZHXCUECIFWTP-UHFFFAOYSA-N 0 1 305.466 2.692 50 0 DFAAMN O=C(c1cnc2nc3ccccc3n2c1)c1cc(F)ccc1O ZINC000006567095 425628239 /nfs/dbraw/zinc/62/82/39/425628239.db2.gz KAHLXPDRKOXGQB-UHFFFAOYSA-N 0 1 307.284 2.958 50 0 DFAAMN CCCCn1nnnc1CSc1nc(-c2ccccc2)n[nH]1 ZINC000006845872 425629393 /nfs/dbraw/zinc/62/93/93/425629393.db2.gz RCUICOXUIXLZQD-UHFFFAOYSA-N 0 1 315.406 2.551 50 0 DFAAMN Cc1ccc(CNC(=O)C2(N(C)C)Cc3ccccc3C2)s1 ZINC000012704481 425734751 /nfs/dbraw/zinc/73/47/51/425734751.db2.gz PEZOFSBZKHVKLD-UHFFFAOYSA-N 0 1 314.454 2.772 50 0 DFAAMN CNC(=O)[C@@H]1Cc2ccccc2CN1CCCc1ccccc1 ZINC000012762292 425736128 /nfs/dbraw/zinc/73/61/28/425736128.db2.gz PIWBDLIZLZJDJJ-IBGZPJMESA-N 0 1 308.425 2.792 50 0 DFAAMN COc1ccc2nc(SCC(=O)N3CCC(C)CC3)[nH]c2c1 ZINC000009189656 425681596 /nfs/dbraw/zinc/68/15/96/425681596.db2.gz KACWBOSDSOVZSH-UHFFFAOYSA-N 0 1 319.430 2.922 50 0 DFAAMN COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccc2[nH]nnc2c1 ZINC000009114475 425682411 /nfs/dbraw/zinc/68/24/11/425682411.db2.gz YVIAMXHMMNTCRR-LLVKDONJSA-N 0 1 310.357 2.766 50 0 DFAAMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccco2)CC1 ZINC000009470902 425689962 /nfs/dbraw/zinc/68/99/62/425689962.db2.gz TVUTVTYGOUPUMW-UHFFFAOYSA-N 0 1 319.792 2.937 50 0 DFAAMN Cc1nc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n[nH]1 ZINC000011705555 425711502 /nfs/dbraw/zinc/71/15/02/425711502.db2.gz AJJJSAABZJXDRU-ZDUSSCGKSA-N 0 1 302.403 2.569 50 0 DFAAMN Cc1n[nH]c(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1 ZINC000011705555 425711504 /nfs/dbraw/zinc/71/15/04/425711504.db2.gz AJJJSAABZJXDRU-ZDUSSCGKSA-N 0 1 302.403 2.569 50 0 DFAAMN CCOc1ccc(NC(=O)[C@H](C)Sc2n[nH]c(CC)n2)cc1 ZINC000011717053 425711850 /nfs/dbraw/zinc/71/18/50/425711850.db2.gz OMRGSLIZTIJFKZ-JTQLQIEISA-N 0 1 320.418 2.885 50 0 DFAAMN CCOc1ccc(NC(=O)[C@H](C)Sc2nc(CC)n[nH]2)cc1 ZINC000011717053 425711853 /nfs/dbraw/zinc/71/18/53/425711853.db2.gz OMRGSLIZTIJFKZ-JTQLQIEISA-N 0 1 320.418 2.885 50 0 DFAAMN Cc1nc(-n2cccc2)sc1C(=O)Nc1nc2ccccc2[nH]1 ZINC000012323863 425723101 /nfs/dbraw/zinc/72/31/01/425723101.db2.gz BZNWJCLRQSJFBB-UHFFFAOYSA-N 0 1 323.381 2.793 50 0 DFAAMN O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O ZINC000012323513 425723549 /nfs/dbraw/zinc/72/35/49/425723549.db2.gz ZTJHCFYPEPKFJN-UHFFFAOYSA-N 0 1 313.744 2.507 50 0 DFAAMN COCCN1C(=O)c2n[nH]c(-c3ccccc3)c2[C@H]1c1ccco1 ZINC000012323904 425724524 /nfs/dbraw/zinc/72/45/24/425724524.db2.gz UIFBZXQNWVWKMO-QGZVFWFLSA-N 0 1 323.352 2.861 50 0 DFAAMN Cn1cc(CN2CCC[C@@H](Nc3ccc(F)c(F)c3)C2)cn1 ZINC000012592642 425732351 /nfs/dbraw/zinc/73/23/51/425732351.db2.gz QRFWNADJHSUEBH-CQSZACIVSA-N 0 1 306.360 2.775 50 0 DFAAMN CCOc1ccccc1NS(=O)(=O)c1ccc([C@H](C)O)cc1 ZINC000012585238 425733604 /nfs/dbraw/zinc/73/36/04/425733604.db2.gz VWMKCQCJPPRDRW-LBPRGKRZSA-N 0 1 321.398 2.939 50 0 DFAAMN O=C(Nc1ccccc1)n1cc(C(=O)c2ccccc2O)cn1 ZINC000014166570 425767425 /nfs/dbraw/zinc/76/74/25/425767425.db2.gz QOEYPLRXLZNSPR-UHFFFAOYSA-N 0 1 307.309 2.900 50 0 DFAAMN CC(=O)Nc1ccc2c(c1)nc(CN1CCC(C)CC1)n2C ZINC000016652511 425784589 /nfs/dbraw/zinc/78/45/89/425784589.db2.gz AXQJBJVRTXMCIQ-UHFFFAOYSA-N 0 1 300.406 2.764 50 0 DFAAMN CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1 ZINC000019632938 425790347 /nfs/dbraw/zinc/79/03/47/425790347.db2.gz ISIDNHHICJZYFM-UHFFFAOYSA-N 0 1 320.477 2.756 50 0 DFAAMN CC(C)=CCN1CCN(Cc2cc(F)cc(F)c2)C[C@@H]1CCO ZINC000020542240 425791367 /nfs/dbraw/zinc/79/13/67/425791367.db2.gz QDHNHOMGQAWQBA-SFHVURJKSA-N 0 1 324.415 2.800 50 0 DFAAMN COc1cccc(N2CCN(C[C@H](O)c3ccccc3)CC2)c1 ZINC000020218758 425792496 /nfs/dbraw/zinc/79/24/96/425792496.db2.gz ZSMJWQRXSMJHBQ-IBGZPJMESA-N 0 1 312.413 2.551 50 0 DFAAMN O=c1[nH]c(CCN2CCc3sccc3C2)nc2ccccc21 ZINC000044978955 425859294 /nfs/dbraw/zinc/85/92/94/425859294.db2.gz WNLPYGRBXYHYNQ-UHFFFAOYSA-N 0 1 311.410 2.585 50 0 DFAAMN Cc1cccn2c(=O)cc(CN(C)Cc3ccc(F)cc3)nc12 ZINC000045911707 425863182 /nfs/dbraw/zinc/86/31/82/425863182.db2.gz RZECILZOTVXCDC-UHFFFAOYSA-N 0 1 311.360 2.774 50 0 DFAAMN Cc1nnc(S[C@@H](C(=O)N(C)c2ccccc2)C(C)C)[nH]1 ZINC000028473303 425821069 /nfs/dbraw/zinc/82/10/69/425821069.db2.gz FNKCUNUOMCUCTA-CYBMUJFWSA-N 0 1 304.419 2.893 50 0 DFAAMN Cc1n[nH]c(S[C@@H](C(=O)N(C)c2ccccc2)C(C)C)n1 ZINC000028473303 425821072 /nfs/dbraw/zinc/82/10/72/425821072.db2.gz FNKCUNUOMCUCTA-CYBMUJFWSA-N 0 1 304.419 2.893 50 0 DFAAMN CC(C)N(CC(=O)NC(=O)NC(C)(C)C)Cc1ccccc1 ZINC000028842962 425823648 /nfs/dbraw/zinc/82/36/48/425823648.db2.gz WUSGALWDRJKQHF-UHFFFAOYSA-N 0 1 305.422 2.521 50 0 DFAAMN Cc1ccccc1CNCc1ccccc1S(=O)(=O)N(C)C ZINC000030657936 425832499 /nfs/dbraw/zinc/83/24/99/425832499.db2.gz XUUNYWCQNMWUHY-UHFFFAOYSA-N 0 1 318.442 2.535 50 0 DFAAMN CCOc1ccc(S(=O)(=O)Nc2ccccc2O)cc1C ZINC000032601990 425838978 /nfs/dbraw/zinc/83/89/78/425838978.db2.gz PGZQDYAKICGQTE-UHFFFAOYSA-N 0 1 307.371 2.900 50 0 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301.369 2.648 50 0 DFAAMN COc1cc(CN2CCC3(CC2)C[C@](C)(O)CCO3)ccc1F ZINC000257191610 427307657 /nfs/dbraw/zinc/30/76/57/427307657.db2.gz QTCUSKHCKZOORW-QGZVFWFLSA-N 0 1 323.408 2.730 50 0 DFAAMN CC[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000263559198 427520086 /nfs/dbraw/zinc/52/00/86/427520086.db2.gz ASMLKDRZRUUIBX-ZIAGYGMSSA-N 0 1 314.389 2.514 50 0 DFAAMN O[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1coc2ccccc12 ZINC000344717434 272360416 /nfs/dbraw/zinc/36/04/16/272360416.db2.gz QTOJMEWNRSIQGG-GVDBMIGSSA-N 0 1 301.386 2.795 50 0 DFAAMN Cc1[nH]nc(CCC(=O)N[C@@H]2COC3(C2)CCCCC3)c1C ZINC000299772999 427768380 /nfs/dbraw/zinc/76/83/80/427768380.db2.gz CALWYDXVYYKTIF-AWEZNQCLSA-N 0 1 305.422 2.567 50 0 DFAAMN COc1cc(CNCc2cccnc2)ccc1O[C@@H]1CCOC1 ZINC000299796239 427770361 /nfs/dbraw/zinc/77/03/61/427770361.db2.gz PYXNQQAEQVZQLF-MRXNPFEDSA-N 0 1 314.385 2.548 50 0 DFAAMN CCOCC(=O)NC[C@@H](c1ccc(F)cc1)N1CCCCC1 ZINC000299792204 427770670 /nfs/dbraw/zinc/77/06/70/427770670.db2.gz FDVQRJZKZQKNQO-INIZCTEOSA-N 0 1 308.397 2.505 50 0 DFAAMN Cc1ccc2nc(CCC(=O)N[C@H]3CC[C@H](O)CC3)[nH]c2c1C ZINC000299800707 427771225 /nfs/dbraw/zinc/77/12/25/427771225.db2.gz VWBSOCPDSJIVBS-HDJSIYSDSA-N 0 1 315.417 2.532 50 0 DFAAMN CC[C@@H](NC(=O)c1ccn(CC)n1)c1nc2ccc(C)cc2[nH]1 ZINC000299802139 427771276 /nfs/dbraw/zinc/77/12/76/427771276.db2.gz XJMPSFSVVWDWES-GFCCVEGCSA-N 0 1 311.389 2.969 50 0 DFAAMN OCc1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000343523703 428552891 /nfs/dbraw/zinc/55/28/91/428552891.db2.gz UDQDHZHSDKPBDV-QZTJIDSGSA-N 0 1 301.361 2.626 50 0 DFAAMN O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1Cc2ccccc2CN1 ZINC000035380260 274984606 /nfs/dbraw/zinc/98/46/06/274984606.db2.gz MMXZNCUGSQMMSG-MOPGFXCFSA-N 0 1 306.409 2.895 50 0 DFAAMN CCOc1ccccc1[C@H]1NC(=N)Nc2nc3ccccc3n21 ZINC000006659193 276383931 /nfs/dbraw/zinc/38/39/31/276383931.db2.gz XVDQINZJJOGIQJ-HNNXBMFYSA-N 0 1 307.357 2.722 50 0 DFAAMN CN1CCN(C(=O)c2cc(C3CC3)on2)C2(CCCCC2)C1 ZINC000174567976 277096754 /nfs/dbraw/zinc/09/67/54/277096754.db2.gz NFTVEWOUEWDWHP-UHFFFAOYSA-N 0 1 303.406 2.643 50 0 DFAAMN CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@H]1Cc1ccc(C)cc1 ZINC000100420899 278511318 /nfs/dbraw/zinc/51/13/18/278511318.db2.gz WYWUSXDQKVQCNR-INIZCTEOSA-N 0 1 308.385 2.983 50 0 DFAAMN CC[C@H](O)CN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F ZINC000253417176 288113143 /nfs/dbraw/zinc/11/31/43/288113143.db2.gz NPHVQZHBYSHOQP-MJVIPROJSA-N 0 1 303.324 2.584 50 0 DFAAMN Cc1cccc2c(=O)c(C(=O)N(C)CC3CCOCC3)c[nH]c12 ZINC000165465095 323216110 /nfs/dbraw/zinc/21/61/10/323216110.db2.gz PUIWOWDUTDOJDZ-UHFFFAOYSA-N 0 1 314.385 2.747 50 0 DFAAMN Cc1ccc2nc(CCNC(=O)C[C@H]3CCCOC3)[nH]c2c1C ZINC000299756779 563804315 /nfs/dbraw/zinc/80/43/15/563804315.db2.gz GSXMXNBWKCRWHT-CQSZACIVSA-N 0 1 315.417 2.655 50 0 DFAAMN Cn1cnc2cc(NC(=O)c3cc(-c4ccco4)n[nH]3)ccc21 ZINC000095475326 185373371 /nfs/dbraw/zinc/37/33/71/185373371.db2.gz YSTWVFCAVVODKS-UHFFFAOYSA-N 0 1 307.313 2.809 50 0 DFAAMN CCn1cc([C@@H]2NC(=O)CC[C@H]2NCc2ccc(C)o2)cn1 ZINC000328628271 231262054 /nfs/dbraw/zinc/26/20/54/231262054.db2.gz HCRZJDKETHKGDJ-ZBFHGGJFSA-N 0 1 302.378 2.754 50 0 DFAAMN COc1ccccc1Cn1c(=O)c2cc(F)ccc2[nH]c1=S ZINC000000425295 398345831 /nfs/dbraw/zinc/34/58/31/398345831.db2.gz JOZDVNMNPRLODN-UHFFFAOYSA-N 0 1 316.357 2.881 50 0 DFAAMN C[C@@H](CCNCc1cc(F)ccc1Br)[S@](C)=O ZINC000090189414 185286571 /nfs/dbraw/zinc/28/65/71/185286571.db2.gz KOOUQGKYZULLTJ-HUTHGQBESA-N 0 1 322.243 2.835 50 0 DFAAMN Cc1nc[nH]c1-c1nccn1CCc1noc(-c2ccccc2)n1 ZINC000082097985 192355409 /nfs/dbraw/zinc/35/54/09/192355409.db2.gz OMHWVQHGEHDMBE-UHFFFAOYSA-N 0 1 320.356 2.874 50 0 DFAAMN O=C([C@H]1CCCc2[nH]ncc21)N1CC=C(c2ccc(O)cc2)CC1 ZINC000095411682 185357590 /nfs/dbraw/zinc/35/75/90/185357590.db2.gz NQFVDOKEDCXGHU-INIZCTEOSA-N 0 1 323.396 2.851 50 0 DFAAMN CC[C@H](C)S(=O)(=O)N(C)C1CCN(Cc2ccccc2)CC1 ZINC000095415311 185358812 /nfs/dbraw/zinc/35/88/12/185358812.db2.gz JFLAEGKPEZXMDI-HNNXBMFYSA-N 0 1 324.490 2.711 50 0 DFAAMN C[C@@H](C(=O)Nc1ccn(CC(F)(F)F)n1)N1[C@H](C)CC[C@@H]1C ZINC000095431065 185363172 /nfs/dbraw/zinc/36/31/72/185363172.db2.gz CZCGGTKTGZMLPJ-AXFHLTTASA-N 0 1 318.343 2.645 50 0 DFAAMN Cc1cnc([C@H](C)NC(=O)Nc2ccc3[nH]nnc3c2)s1 ZINC000095434482 185364272 /nfs/dbraw/zinc/36/42/72/185364272.db2.gz UTJIAGLOYHRCGY-QMMMGPOBSA-N 0 1 302.363 2.606 50 0 DFAAMN Cc1ccc2nc([C@@H]3CCCN(C(=O)Cc4ccon4)C3)[nH]c2c1 ZINC000095446051 185367463 /nfs/dbraw/zinc/36/74/63/185367463.db2.gz CCCZDNIJMGUDRT-CYBMUJFWSA-N 0 1 324.384 2.808 50 0 DFAAMN CNCc1nc(Br)c(Br)n1C(C)C ZINC000584881978 398425104 /nfs/dbraw/zinc/42/51/04/398425104.db2.gz VIMWQTAKEZPDOT-UHFFFAOYSA-N 0 1 311.021 2.708 50 0 DFAAMN Cc1cc(Cl)cc2c(=O)n(C[C@H]3CCCCN3C)cnc12 ZINC000584885219 398426298 /nfs/dbraw/zinc/42/62/98/398426298.db2.gz KDOFYLZPQMOONR-CYBMUJFWSA-N 0 1 305.809 2.843 50 0 DFAAMN c1ccc2c(c1)snc2N1CCN([C@@H]2CCSC2)CC1 ZINC000584888487 398427032 /nfs/dbraw/zinc/42/70/32/398427032.db2.gz RKQCVNRDZJRYAO-GFCCVEGCSA-N 0 1 305.472 2.924 50 0 DFAAMN CCCOc1ccc(CN(C)Cc2c[nH]nc2C)cc1CO ZINC000584900650 398430838 /nfs/dbraw/zinc/43/08/38/398430838.db2.gz XMOIJDQQYQNQBA-UHFFFAOYSA-N 0 1 303.406 2.631 50 0 DFAAMN CCc1nn(C)c(Cl)c1CN1CCC[C@H](c2ncc[nH]2)C1 ZINC000092071466 398556562 /nfs/dbraw/zinc/55/65/62/398556562.db2.gz ZCXUVFLQWJGMIW-NSHDSACASA-N 0 1 307.829 2.739 50 0 DFAAMN Cc1cccc2c(CCNC(=O)[C@H](N)c3ccccc3)c[nH]c21 ZINC000071750156 191022404 /nfs/dbraw/zinc/02/24/04/191022404.db2.gz ITNMGOTXCMXAMU-QGZVFWFLSA-N 0 1 307.397 2.835 50 0 DFAAMN Cc1nc([C@H]2CCCN(C(=O)[C@H]3CCCCN3C)C2)sc1C ZINC000072297551 398615010 /nfs/dbraw/zinc/61/50/10/398615010.db2.gz JRQFEXWYWAZSPE-LSDHHAIUSA-N 0 1 321.490 2.950 50 0 DFAAMN CN1C[C@@]2(CCCN(Cc3c(F)cccc3F)CC2)OC1=O ZINC000072167130 191066438 /nfs/dbraw/zinc/06/64/38/191066438.db2.gz FJPFDFJCJZNBTQ-INIZCTEOSA-N 0 1 310.344 2.772 50 0 DFAAMN O=C([O-])C[C@H]1COCC[N@H+]1Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000072167698 191066825 /nfs/dbraw/zinc/06/68/25/191066825.db2.gz DIDALCKOZUAAQI-KRWDZBQOSA-N 0 1 323.392 2.933 50 0 DFAAMN CCn1nc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1C ZINC000072239094 191082526 /nfs/dbraw/zinc/08/25/26/191082526.db2.gz WGYPHEFVKXSOCP-UHFFFAOYSA-N 0 1 307.419 2.937 50 0 DFAAMN COCCN1CCN(Cc2coc(-c3cccs3)n2)C[C@@H]1C ZINC000072279849 191101677 /nfs/dbraw/zinc/10/16/77/191101677.db2.gz MTESBNQCBMHUIL-ZDUSSCGKSA-N 0 1 321.446 2.556 50 0 DFAAMN CCc1oc2ccccc2c1C=CC(=O)N(C)Cc1nnc[nH]1 ZINC000072292961 191109435 /nfs/dbraw/zinc/10/94/35/191109435.db2.gz MYLHKPHURYSPEK-CMDGGOBGSA-N 0 1 310.357 2.785 50 0 DFAAMN CCOc1ccc2nc(SCc3ncnn3CCF)[nH]c2c1 ZINC000225637275 186285381 /nfs/dbraw/zinc/28/53/81/186285381.db2.gz YICNWEBZCONURF-UHFFFAOYSA-N 0 1 321.381 2.815 50 0 DFAAMN CC(C)c1nc(CNc2ncn(-c3ccncc3)n2)cs1 ZINC000225643182 186286123 /nfs/dbraw/zinc/28/61/23/186286123.db2.gz VRQIHOYNTJOZTN-UHFFFAOYSA-N 0 1 300.391 2.854 50 0 DFAAMN Cc1ccc(C)n1CCC(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000253413176 186310661 /nfs/dbraw/zinc/31/06/61/186310661.db2.gz UBAGOHDNAUOKJW-UHFFFAOYSA-N 0 1 309.373 2.919 50 0 DFAAMN Cc1cc2c(cccc2OC[C@H](O)CNCc2ccco2)[nH]1 ZINC000004084730 181071276 /nfs/dbraw/zinc/07/12/76/181071276.db2.gz RVSBHWUUPHHHAC-CYBMUJFWSA-N 0 1 300.358 2.599 50 0 DFAAMN C/C=C/COC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000004113646 181075476 /nfs/dbraw/zinc/07/54/76/181075476.db2.gz NGVRRIWIDCPJEI-MBVDDHJVSA-N 0 1 300.358 2.742 50 0 DFAAMN CCOc1ccc(S(=O)(=O)Nc2cccnc2)cc1CC ZINC000004970430 181181403 /nfs/dbraw/zinc/18/14/03/181181403.db2.gz ZWWIYXXWBLIQRI-UHFFFAOYSA-N 0 1 306.387 2.844 50 0 DFAAMN FC(F)(F)c1nnc(C2CCN(Cc3ccncc3)CC2)o1 ZINC000075165312 191437311 /nfs/dbraw/zinc/43/73/11/191437311.db2.gz XYMKNAINMMXAQT-UHFFFAOYSA-N 0 1 312.295 2.863 50 0 DFAAMN Cc1cc(C)c2nc(C)cc(C(=O)N3[C@@H]4CC[C@H]3CNC4)c2c1 ZINC000077340187 191695126 /nfs/dbraw/zinc/69/51/26/191695126.db2.gz VLKFGAJUOALNFM-GASCZTMLSA-N 0 1 309.413 2.736 50 0 DFAAMN C[C@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)n[nH]2)C1 ZINC000005210376 181217079 /nfs/dbraw/zinc/21/70/79/181217079.db2.gz QSMRQSLQXVQAGY-LBPRGKRZSA-N 0 1 316.430 2.822 50 0 DFAAMN COc1ccccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000005704773 181274717 /nfs/dbraw/zinc/27/47/17/181274717.db2.gz QDSIXDXEVZRJSC-HNNXBMFYSA-N 0 1 314.385 2.855 50 0 DFAAMN CC(C)c1n[nH]c(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)n1 ZINC000075093761 398785101 /nfs/dbraw/zinc/78/51/01/398785101.db2.gz YTRUDKVPEMJKRW-UHFFFAOYSA-N 0 1 323.356 2.740 50 0 DFAAMN CC(C)c1nc(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)n[nH]1 ZINC000075093761 398785105 /nfs/dbraw/zinc/78/51/05/398785105.db2.gz YTRUDKVPEMJKRW-UHFFFAOYSA-N 0 1 323.356 2.740 50 0 DFAAMN CCCN(CCC)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C ZINC000012983726 283214645 /nfs/dbraw/zinc/21/46/45/283214645.db2.gz SNVHKLBUJNZPQO-ZIAGYGMSSA-N 0 1 309.454 2.813 50 0 DFAAMN CC(C)c1nc([C@@H]2CCCN2C(=O)NCc2ccco2)n[nH]1 ZINC000075874359 398825953 /nfs/dbraw/zinc/82/59/53/398825953.db2.gz UDOJOKVQUXIORM-LBPRGKRZSA-N 0 1 303.366 2.568 50 0 DFAAMN O=C(OCc1ccc2[nH]nnc2c1)c1ccc2ccccc2n1 ZINC000076016929 398833875 /nfs/dbraw/zinc/83/38/75/398833875.db2.gz NRPIXCXZIYTCDG-UHFFFAOYSA-N 0 1 304.309 2.863 50 0 DFAAMN O=C(OCc1ccc2nn[nH]c2c1)c1ccc2ccccc2n1 ZINC000076016929 398833879 /nfs/dbraw/zinc/83/38/79/398833879.db2.gz NRPIXCXZIYTCDG-UHFFFAOYSA-N 0 1 304.309 2.863 50 0 DFAAMN Cn1ccnc1[C@H](NC[C@H]1COC2(CCCCCC2)O1)C1CC1 ZINC000128817774 398831397 /nfs/dbraw/zinc/83/13/97/398831397.db2.gz ZLZNOMCUKUZXCM-JKSUJKDBSA-N 0 1 319.449 2.927 50 0 DFAAMN Cc1nnc(SCCC(=O)NCc2cc3ccccc3o2)[nH]1 ZINC000076092575 398839266 /nfs/dbraw/zinc/83/92/66/398839266.db2.gz KEQXBIRTJCLKHI-UHFFFAOYSA-N 0 1 316.386 2.658 50 0 DFAAMN C[C@H]1CN(C(=O)c2cnc(-c3ccccc3Cl)s2)CCN1 ZINC000237583286 202291151 /nfs/dbraw/zinc/29/11/51/202291151.db2.gz PCXJHKUKJWDWFS-JTQLQIEISA-N 0 1 321.833 2.897 50 0 DFAAMN NC(=O)CN[C@@H](CC1CC1)c1cc(F)cc(Br)c1 ZINC000188188130 200205985 /nfs/dbraw/zinc/20/59/85/200205985.db2.gz BMVMYCSSHDYJCO-LBPRGKRZSA-N 0 1 315.186 2.504 50 0 DFAAMN COCCc1ccccc1NC(=O)N1CCN(CC(C)C)CC1 ZINC000189386626 200392138 /nfs/dbraw/zinc/39/21/38/200392138.db2.gz 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ZINC000337315927 427841501 /nfs/dbraw/zinc/84/15/01/427841501.db2.gz YDQJBPGGXNTYRE-BZUAXINKSA-N 0 1 306.454 2.512 50 0 DFAAMN OCc1ccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000343523705 428553978 /nfs/dbraw/zinc/55/39/78/428553978.db2.gz UDQDHZHSDKPBDV-ZWKOTPCHSA-N 0 1 301.361 2.626 50 0 DFAAMN C[C@@H]1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1 ZINC000003568278 274320612 /nfs/dbraw/zinc/32/06/12/274320612.db2.gz YJTFNGOXPTYBNQ-LLVKDONJSA-N 0 1 302.447 2.568 50 0 DFAAMN O=C1NCC[C@@H]1N1CCC(c2ccc(C(F)(F)F)cc2)CC1 ZINC000091100167 275023695 /nfs/dbraw/zinc/02/36/95/275023695.db2.gz HGIIDEXTUQGMRY-AWEZNQCLSA-N 0 1 312.335 2.773 50 0 DFAAMN CC(C)(C)S(=O)(=O)CCN[C@H]1CCCc2sccc21 ZINC000089628330 275526056 /nfs/dbraw/zinc/52/60/56/275526056.db2.gz ZGWKUMLOELCIRD-LBPRGKRZSA-N 0 1 301.477 2.928 50 0 DFAAMN CC(C)(C)c1cccc(NC(=O)[C@@H]2CCc3[nH]nnc3C2)c1O ZINC000367489359 429659587 /nfs/dbraw/zinc/65/95/87/429659587.db2.gz LKGQRTZWQZQJAN-SNVBAGLBSA-N 0 1 314.389 2.551 50 0 DFAAMN CC(C)(C)c1cccc(NC(=O)[C@@H]2CCc3nn[nH]c3C2)c1O ZINC000367489359 429659591 /nfs/dbraw/zinc/65/95/91/429659591.db2.gz LKGQRTZWQZQJAN-SNVBAGLBSA-N 0 1 314.389 2.551 50 0 DFAAMN CCCN(CCC)CC(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000036744614 276252529 /nfs/dbraw/zinc/25/25/29/276252529.db2.gz BDEKTWTZOUGNNR-UHFFFAOYSA-N 0 1 317.433 2.872 50 0 DFAAMN CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(CN)o1 ZINC000095971714 276570588 /nfs/dbraw/zinc/57/05/88/276570588.db2.gz AFJJURXEOLNPIV-CQSZACIVSA-N 0 1 313.401 2.609 50 0 DFAAMN COC1CCN(C2CN(C(=O)Nc3ccc(C)c(C)c3)C2)CC1 ZINC000575610661 430085747 /nfs/dbraw/zinc/08/57/47/430085747.db2.gz MLNYOHYKGPYCFJ-UHFFFAOYSA-N 0 1 317.433 2.630 50 0 DFAAMN CC(C)(C)c1cc([C@H]2CC(=O)NCc3nc4ccccn4c32)n[nH]1 ZINC000067920643 277265765 /nfs/dbraw/zinc/26/57/65/277265765.db2.gz TWOCXPKQAOVVBT-LLVKDONJSA-N 0 1 323.400 2.507 50 0 DFAAMN COC(=O)C1=C(C)N=C2Nc3ccccc3N2[C@H]1c1ccncc1 ZINC000008997350 277310742 /nfs/dbraw/zinc/31/07/42/277310742.db2.gz WKHREDIUWYMWOD-INIZCTEOSA-N 0 1 320.352 2.871 50 0 DFAAMN COc1ccc([C@](C)(O)[C@@H]2CCCN2Cc2cc(C)on2)cc1 ZINC000583615659 430411594 /nfs/dbraw/zinc/41/15/94/430411594.db2.gz YWNKIXHWSMZGPO-ROUUACIJSA-N 0 1 316.401 2.864 50 0 DFAAMN C[C@@]1(Cc2ccccc2)CCCN1Cc1ncnn1CCF ZINC000241338541 279164882 /nfs/dbraw/zinc/16/48/82/279164882.db2.gz MBNIDPWYFOEOKE-KRWDZBQOSA-N 0 1 302.397 2.845 50 0 DFAAMN CC[C@H]1CCCCN1C(=O)c1n[nH]c(C)c1Br ZINC000048888813 281047979 /nfs/dbraw/zinc/04/79/79/281047979.db2.gz OIZNMGILOBWBHK-VIFPVBQESA-N 0 1 300.200 2.885 50 0 DFAAMN Cc1ccccc1N1CC[NH+]([C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000091690131 281347331 /nfs/dbraw/zinc/34/73/31/281347331.db2.gz VZULPSMRQUSOEM-SFHVURJKSA-N 0 1 310.397 2.943 50 0 DFAAMN CC(=O)Nc1nc(CN[C@H](CCO)C2CCCCC2)cs1 ZINC000181497135 316061483 /nfs/dbraw/zinc/06/14/83/316061483.db2.gz MRQBHUNHIDUVSX-CQSZACIVSA-N 0 1 311.451 2.522 50 0 DFAAMN O=C(Nc1ccc(N2CCCCC2)cn1)c1c[nH]nc1C1CC1 ZINC000184305608 316164515 /nfs/dbraw/zinc/16/45/15/316164515.db2.gz UEIUMOOZTVMYDN-UHFFFAOYSA-N 0 1 311.389 2.925 50 0 DFAAMN CC(=O)N(C[C@H]1CCCN1Cc1cnc(C2CC2)s1)C1CC1 ZINC000328655365 316264204 /nfs/dbraw/zinc/26/42/04/316264204.db2.gz YGBGRDGWDVGPRC-OAHLLOKOSA-N 0 1 319.474 2.996 50 0 DFAAMN CCCSCCNC(=O)N(C)Cc1cc(C(C)(C)C)[nH]n1 ZINC000534584760 334291618 /nfs/dbraw/zinc/29/16/18/334291618.db2.gz ZDLFTEXSBFZQCJ-UHFFFAOYSA-N 0 1 312.483 2.992 50 0 DFAAMN COc1ccccc1OCC[N@H+]1CCC[C@H](CC(=O)[O-])CC1 ZINC000299743819 534199813 /nfs/dbraw/zinc/19/98/13/534199813.db2.gz MLDDCVVRSHGPHV-AWEZNQCLSA-N 0 1 307.390 2.651 50 0 DFAAMN O=C([O-])[C@@H]1C[N@@H+](Cc2cccc(OC(F)F)c2)C[C@H]1C1CC1 ZINC000091269758 526286591 /nfs/dbraw/zinc/28/65/91/526286591.db2.gz FWPSEMUKGVQXSQ-UONOGXRCSA-N 0 1 311.328 2.831 50 0 DFAAMN CCN(CC(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)C1CC1 ZINC000299740989 527909730 /nfs/dbraw/zinc/90/97/30/527909730.db2.gz CPNLKAILVFPZLR-KSSFIOAISA-N 0 1 320.408 2.504 50 0 DFAAMN CCC[C@H](C(=O)OCC)S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000328595744 527992719 /nfs/dbraw/zinc/99/27/19/527992719.db2.gz DANJCEZQZMAEFA-GFCCVEGCSA-N 0 1 319.810 2.814 50 0 DFAAMN CC(C)c1nc2c([nH]1)CC[C@H](C(=O)N(C)Cc1cccnc1)C2 ZINC000299742122 528321465 /nfs/dbraw/zinc/32/14/65/528321465.db2.gz HADMHKVVEJCXQG-AWEZNQCLSA-N 0 1 312.417 2.692 50 0 DFAAMN CC1=N/C(=C/c2cc(F)c(O)c(F)c2)C(=O)N1CC(F)(F)F ZINC000725240360 546413130 /nfs/dbraw/zinc/41/31/30/546413130.db2.gz AWYCLBWNRONMQC-ONNFQVAWSA-N 0 1 320.217 2.834 50 0 DFAAMN Cc1cc([C@@H]2CCCN2C[C@@H]2COc3ccccc3O2)on1 ZINC000585145878 563519882 /nfs/dbraw/zinc/51/98/82/563519882.db2.gz OMGWVTYTXOBDGP-KGLIPLIRSA-N 0 1 300.358 2.960 50 0 DFAAMN COc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)c(OC)c1 ZINC000169779263 563898724 /nfs/dbraw/zinc/89/87/24/563898724.db2.gz ROROYRDPNMKFEB-UHFFFAOYSA-N 0 1 312.329 2.674 50 0 DFAAMN O=C(Nc1cccc(CSC2CCCC2)c1)[C@H]1CNCCO1 ZINC000170048967 563903065 /nfs/dbraw/zinc/90/30/65/563903065.db2.gz UTVUVZVKZLIZTB-MRXNPFEDSA-N 0 1 320.458 2.789 50 0 DFAAMN COc1cc(CN[C@H](C)c2ccncc2)cc(OC)c1OC ZINC000170062421 563903390 /nfs/dbraw/zinc/90/33/90/563903390.db2.gz WANZICDINNPOHI-GFCCVEGCSA-N 0 1 302.374 2.958 50 0 DFAAMN CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2CCNc3nccn32)C1 ZINC000232496563 563961911 /nfs/dbraw/zinc/96/19/11/563961911.db2.gz HIACBTLYUIICGK-OLZOCXBDSA-N 0 1 306.410 2.887 50 0 DFAAMN CCOCCC(=O)N1CCC[C@H]1c1nc2ccc(C)cc2[nH]1 ZINC000076803096 185042809 /nfs/dbraw/zinc/04/28/09/185042809.db2.gz NQGSWQPUFLJVHA-HNNXBMFYSA-N 0 1 301.390 2.961 50 0 DFAAMN CCCCSc1nc(N)cc(NCC2(CO)CCCC2)n1 ZINC000095526029 185377943 /nfs/dbraw/zinc/37/79/43/185377943.db2.gz ZUTQIPLASXKASB-UHFFFAOYSA-N 0 1 310.467 2.916 50 0 DFAAMN CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F ZINC000095644700 185382904 /nfs/dbraw/zinc/38/29/04/185382904.db2.gz SJIVVBIUXVKZDK-STQMWFEESA-N 0 1 301.308 2.860 50 0 DFAAMN Cc1cccnc1[C@H]1CCC[C@@H](NCc2nc(N(C)C)no2)C1 ZINC000328588125 231231710 /nfs/dbraw/zinc/23/17/10/231231710.db2.gz VYXDYHFMFBFEMP-UONOGXRCSA-N 0 1 315.421 2.655 50 0 DFAAMN Cc1noc([C@H](NC2Cc3ccccc3C2)C2CCOCC2)n1 ZINC000328621192 231251285 /nfs/dbraw/zinc/25/12/85/231251285.db2.gz HNSNTANYFLOCSR-QGZVFWFLSA-N 0 1 313.401 2.603 50 0 DFAAMN C[C@@H]1CO[C@@H](c2ccccc2)CN1C(=O)[C@H](N)c1ccccc1 ZINC000230457757 398356393 /nfs/dbraw/zinc/35/63/93/398356393.db2.gz IEVCESVDQNZIAB-ZTFGCOKTSA-N 0 1 310.397 2.675 50 0 DFAAMN CCC[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1)c1nn[nH]n1 ZINC000089949559 185271208 /nfs/dbraw/zinc/27/12/08/185271208.db2.gz KTHZYBXSTHEORL-AGIUHOORSA-N 0 1 319.796 2.614 50 0 DFAAMN CCC[C@H](NC(=O)[C@@H](C)c1ccc(Cl)s1)c1nn[nH]n1 ZINC000089949531 185271250 /nfs/dbraw/zinc/27/12/50/185271250.db2.gz HXNURVYVNDRQOO-YUMQZZPRSA-N 0 1 313.814 2.676 50 0 DFAAMN O[C@@H](CN1CC[C@H](Oc2ccncc2)C1)c1cccc(Cl)c1 ZINC000095428230 185362406 /nfs/dbraw/zinc/36/24/06/185362406.db2.gz MXZCPZKKZPMWIU-IRXDYDNUSA-N 0 1 318.804 2.922 50 0 DFAAMN C[C@@H](C(=O)Nc1ccn(CC(F)(F)F)n1)N1[C@H](C)CC[C@H]1C ZINC000095431067 185363149 /nfs/dbraw/zinc/36/31/49/185363149.db2.gz CZCGGTKTGZMLPJ-MXWKQRLJSA-N 0 1 318.343 2.645 50 0 DFAAMN COc1ccc([C@H](CN2CCCC2)NC(=O)[C@@H](C)SC)cc1 ZINC000095456461 185370128 /nfs/dbraw/zinc/37/01/28/185370128.db2.gz VOYFIUSETZWEKJ-CJNGLKHVSA-N 0 1 322.474 2.700 50 0 DFAAMN Cc1ccc(CNC[C@@](O)(c2ccccc2)C(F)(F)F)nc1 ZINC000097015913 185397509 /nfs/dbraw/zinc/39/75/09/185397509.db2.gz BVALXLCUPWYJFT-OAHLLOKOSA-N 0 1 310.319 2.930 50 0 DFAAMN Cc1[nH]nc(CCC(=O)NCc2ccnc3ccccc23)c1C ZINC000584884910 398426443 /nfs/dbraw/zinc/42/64/43/398426443.db2.gz RUUTUXZKHVUEAJ-UHFFFAOYSA-N 0 1 308.385 2.824 50 0 DFAAMN Cc1nonc1CNC1CCN(c2ccc(F)cc2C)CC1 ZINC000584892219 398428217 /nfs/dbraw/zinc/42/82/17/398428217.db2.gz SODVFRKTUCHMAM-UHFFFAOYSA-N 0 1 304.369 2.584 50 0 DFAAMN COc1cnc(F)c(CNC[C@H](c2ccco2)N2CCCC2)c1 ZINC000585134996 398434242 /nfs/dbraw/zinc/43/42/42/398434242.db2.gz SRNPZBSDKQEGPC-OAHLLOKOSA-N 0 1 319.380 2.749 50 0 DFAAMN Cc1ncc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)[nH]1 ZINC000328640930 398568582 /nfs/dbraw/zinc/56/85/82/398568582.db2.gz XQBHKUPWIMMFKV-NSHDSACASA-N 0 1 304.419 2.675 50 0 DFAAMN c1ncn(C[C@@H]2CCCN2Cc2cc(-c3ccccc3)no2)n1 ZINC000069484670 398572389 /nfs/dbraw/zinc/57/23/89/398572389.db2.gz DXUATWNZNYHJGX-HNNXBMFYSA-N 0 1 309.373 2.598 50 0 DFAAMN C[C@H](NCc1c(Cl)nc2ccccn21)[C@H](C)n1cccn1 ZINC000069927901 398589480 /nfs/dbraw/zinc/58/94/80/398589480.db2.gz FOFKWLCMWRZGLA-RYUDHWBXSA-N 0 1 303.797 2.924 50 0 DFAAMN Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1 ZINC000071746730 191020219 /nfs/dbraw/zinc/02/02/19/191020219.db2.gz WYBSHPWMKXAPJH-CQSZACIVSA-N 0 1 305.765 2.585 50 0 DFAAMN CCc1nsc([N-]c2cnn(CC[NH+]3CCCCC3)c2)n1 ZINC000092978309 398611269 /nfs/dbraw/zinc/61/12/69/398611269.db2.gz BLRUDNURBQWZKW-UHFFFAOYSA-N 0 1 306.439 2.527 50 0 DFAAMN c1nnnn1CCCN1CCC[C@H]1c1nc2ccccc2s1 ZINC000072148463 191055052 /nfs/dbraw/zinc/05/50/52/191055052.db2.gz CNQOIQSOYUKEDC-ZDUSSCGKSA-N 0 1 314.418 2.510 50 0 DFAAMN c1cn2cc(CSc3nc(-c4ccccn4)n[nH]3)nc2s1 ZINC000071910013 398612653 /nfs/dbraw/zinc/61/26/53/398612653.db2.gz ICQUHYOMTBCFKY-UHFFFAOYSA-N 0 1 314.399 2.868 50 0 DFAAMN c1cnn(Cc2cccc(CN3CC(c4ccccn4)C3)c2)c1 ZINC000072164391 191063202 /nfs/dbraw/zinc/06/32/02/191063202.db2.gz XLRFQWPULKBZRE-UHFFFAOYSA-N 0 1 304.397 2.926 50 0 DFAAMN Cc1nn(-c2ccccc2)c(Cl)c1CNCCn1cccn1 ZINC000072272809 191096020 /nfs/dbraw/zinc/09/60/20/191096020.db2.gz CUPZPOFKTNDEGF-UHFFFAOYSA-N 0 1 315.808 2.820 50 0 DFAAMN CN(C)c1nnc(CN2CCC[C@H](c3ccccc3)CC2)o1 ZINC000225676346 186288861 /nfs/dbraw/zinc/28/88/61/186288861.db2.gz SGVUVGHXENZPGD-HNNXBMFYSA-N 0 1 300.406 2.905 50 0 DFAAMN CC(C)(C)OC(=O)N[C@@H]1CCCN(CCc2cccnc2)C1 ZINC000172156706 198048614 /nfs/dbraw/zinc/04/86/14/198048614.db2.gz FZXTVEKQDPAFGR-OAHLLOKOSA-N 0 1 305.422 2.613 50 0 DFAAMN COc1cccc(CNC(=O)CNC2(c3ccccc3)CC2)c1 ZINC000072604798 191200263 /nfs/dbraw/zinc/20/02/63/191200263.db2.gz CPQRUIXTYUSBIS-UHFFFAOYSA-N 0 1 310.397 2.590 50 0 DFAAMN Cc1occc1C(=O)n1cc(C(=O)c2cc(F)ccc2O)cn1 ZINC000003348538 181010131 /nfs/dbraw/zinc/01/01/31/181010131.db2.gz PIEGXMVADYKAFA-UHFFFAOYSA-N 0 1 314.272 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/nfs/dbraw/zinc/42/06/59/542420659.db2.gz UBPPITURTIIBFQ-KRWDZBQOSA-N 0 1 315.417 2.541 50 0 DFAAMN Cc1ccc(CC(=O)Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000014197390 542423581 /nfs/dbraw/zinc/42/35/81/542423581.db2.gz KTUZDXFYNOPPLS-UHFFFAOYSA-N 0 1 314.370 2.822 50 0 DFAAMN c1ccc(CCc2nc(CCn3nnc4ccccc43)n[nH]2)cc1 ZINC000067740429 542460027 /nfs/dbraw/zinc/46/00/27/542460027.db2.gz KNOGYEJJOLFRFP-UHFFFAOYSA-N 0 1 318.384 2.577 50 0 DFAAMN c1ccc(CCc2nnc(CCn3nnc4ccccc43)[nH]2)cc1 ZINC000067740429 542460030 /nfs/dbraw/zinc/46/00/30/542460030.db2.gz KNOGYEJJOLFRFP-UHFFFAOYSA-N 0 1 318.384 2.577 50 0 DFAAMN CCn1ncnc1CN1CCC[C@H]1c1nc2cccc(C)c2[nH]1 ZINC000067725280 542459859 /nfs/dbraw/zinc/45/98/59/542459859.db2.gz NABNFTPIVMWWBO-AWEZNQCLSA-N 0 1 310.405 2.820 50 0 DFAAMN CCCCCCN1C[C@@H]2[C@H](C1)Oc1cc(F)ccc1C(=O)N2C ZINC000514288614 257216347 /nfs/dbraw/zinc/21/63/47/257216347.db2.gz GSQOBBUFWMNOJU-WBVHZDCISA-N 0 1 320.408 2.923 50 0 biogenic,in-vitro DFAAMN CCOC(=O)c1ccccc1NC(=O)CN1C[C@@H](C)C[C@H](C)C1 ZINC000007811742 257230349 /nfs/dbraw/zinc/23/03/49/257230349.db2.gz YOJSWQQBIGDVGX-KBPBESRZSA-N 0 1 318.417 2.780 50 0 DFAAMN Cc1nc([C@H]2CCCN2C(=O)c2cc3cc(C)ccc3[nH]2)n[nH]1 ZINC000426612309 257245262 /nfs/dbraw/zinc/24/52/62/257245262.db2.gz HBCIJWODSRCLCM-OAHLLOKOSA-N 0 1 309.373 2.880 50 0 DFAAMN O=C([O-])Cn1ccc([C@@H]2CCC[N@@H+](Cc3ccc(Cl)o3)C2)n1 ZINC000426597281 257245762 /nfs/dbraw/zinc/24/57/62/257245762.db2.gz UHUJQQXWNOFZEW-LLVKDONJSA-N 0 1 323.780 2.594 50 0 DFAAMN Cc1ccc(C(=O)N2CC(N3CCCC[C@H]3C)C2)n1C(F)F ZINC000426475431 257249635 /nfs/dbraw/zinc/24/96/35/257249635.db2.gz MZGTWAKJEBSZKY-LLVKDONJSA-N 0 1 311.376 2.890 50 0 DFAAMN Cc1nc([C@H]2CCCN2C(=O)c2cc3c(cccc3C)n2C)n[nH]1 ZINC000426465463 257249778 /nfs/dbraw/zinc/24/97/78/257249778.db2.gz OIQRCFQMVVLNOH-OAHLLOKOSA-N 0 1 323.400 2.891 50 0 DFAAMN C[N@@H+](Cc1ccccc1)C1(CNC(=O)C2CCOCC2)CCC1 ZINC000408519799 257255470 /nfs/dbraw/zinc/25/54/70/257255470.db2.gz BGASQMSXXKJQHN-UHFFFAOYSA-N 0 1 316.445 2.584 50 0 DFAAMN CC(C)n1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)n1 ZINC000408512925 257255937 /nfs/dbraw/zinc/25/59/37/257255937.db2.gz CYLDNQAUNPHWNR-UHFFFAOYSA-N 0 1 317.780 2.924 50 0 DFAAMN COc1ccc2c(c1)[C@@H](C(=O)Nc1ccc3[nH]nnc3c1)CC2 ZINC000408514679 257256141 /nfs/dbraw/zinc/25/61/41/257256141.db2.gz AJMYKSIGPCZDMH-ZDUSSCGKSA-N 0 1 308.341 2.635 50 0 DFAAMN COC(=O)c1cc(CN(C)[C@H](C)c2cccnc2)ccc1O ZINC000071762967 257270563 /nfs/dbraw/zinc/27/05/63/257270563.db2.gz LGLABTZYLVTDCF-GFCCVEGCSA-N 0 1 300.358 2.767 50 0 DFAAMN CC1(C)C[C@]1(CNC(=O)c1[nH]nc2c1CCC2)c1ccccc1 ZINC000215719937 542872963 /nfs/dbraw/zinc/87/29/63/542872963.db2.gz NWLIEFFCGPIRIH-IBGZPJMESA-N 0 1 309.413 2.996 50 0 DFAAMN COc1ccc2[nH]c(CCN(C)Cc3c(C)noc3C)nc2c1 ZINC000215677074 542873274 /nfs/dbraw/zinc/87/32/74/542873274.db2.gz LQNZZTDQQRFJRF-UHFFFAOYSA-N 0 1 314.389 2.851 50 0 DFAAMN COc1c(F)cccc1CN1CCC2(CCC(=O)N(C)C2)CC1 ZINC000215803785 542873570 /nfs/dbraw/zinc/87/35/70/542873570.db2.gz FUPXTWYEGMNJNZ-UHFFFAOYSA-N 0 1 320.408 2.669 50 0 DFAAMN O=C([O-])c1cccc(C[N@H+](CCO)[C@H]2CCc3ccccc32)c1 ZINC000263488026 542955559 /nfs/dbraw/zinc/95/55/59/542955559.db2.gz QCCPMFAEGWAURP-SFHVURJKSA-N 0 1 311.381 2.867 50 0 DFAAMN O=C(CSCc1ccccc1Cl)NCCc1cnc[nH]1 ZINC000055199900 425892290 /nfs/dbraw/zinc/89/22/90/425892290.db2.gz RYXAFRFWYZBMHL-UHFFFAOYSA-N 0 1 309.822 2.655 50 0 DFAAMN CCNS(=O)(=O)c1c(F)c(Cl)ccc1Br ZINC000669381710 543938951 /nfs/dbraw/zinc/93/89/51/543938951.db2.gz SMUDCWGXIHQMAT-UHFFFAOYSA-N 0 1 316.579 2.540 50 0 DFAAMN CCN(CC(F)(F)F)C(=O)NCc1ccc2nc[nH]c2c1 ZINC000670447819 544042098 /nfs/dbraw/zinc/04/20/98/544042098.db2.gz BBNZGGGVMGMGQW-UHFFFAOYSA-N 0 1 300.284 2.657 50 0 DFAAMN Cc1nn(C)c(C)c1CCc1n[nH]c(Cc2cccs2)n1 ZINC000670447609 544042187 /nfs/dbraw/zinc/04/21/87/544042187.db2.gz POARCDRMLQAMAI-UHFFFAOYSA-N 0 1 301.419 2.593 50 0 DFAAMN Cc1nn(C)c(C)c1CCc1nc(Cc2cccs2)n[nH]1 ZINC000670447609 544042191 /nfs/dbraw/zinc/04/21/91/544042191.db2.gz POARCDRMLQAMAI-UHFFFAOYSA-N 0 1 301.419 2.593 50 0 DFAAMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CCOc1ccc(F)cc1 ZINC000299743538 229382954 /nfs/dbraw/zinc/38/29/54/229382954.db2.gz OCCDXRINFYMWTQ-MAZHCROVSA-N 0 1 307.365 2.922 50 0 DFAAMN O=C([O-])[C@@H]1CCC[N@@H+](CCCc2nc(-c3cccs3)no2)C1 ZINC000299742803 229378765 /nfs/dbraw/zinc/37/87/65/229378765.db2.gz KNTOAPSQTDANCK-LLVKDONJSA-N 0 1 321.402 2.527 50 0 DFAAMN CCCc1cc(C(=O)N(C)CC[C@@H](O)c2ccccc2)n[nH]1 ZINC000055359726 425893305 /nfs/dbraw/zinc/89/33/05/425893305.db2.gz RBMSJICAHVCAKS-MRXNPFEDSA-N 0 1 301.390 2.558 50 0 DFAAMN Cc1cc(CN(C)[C@@H](C)c2ccccn2)c(C)n1-n1cnnc1 ZINC000067433908 425910235 /nfs/dbraw/zinc/91/02/35/425910235.db2.gz WQXCBYUPFAXSIC-HNNXBMFYSA-N 0 1 310.405 2.596 50 0 DFAAMN CCOc1ccc2[nH]c(=O)c(C[N@@H+](C)C[C@H]3CCCO3)cc2c1 ZINC000067473134 425910674 /nfs/dbraw/zinc/91/06/74/425910674.db2.gz TWYMSZWUWIFIPV-MRXNPFEDSA-N 0 1 316.401 2.538 50 0 DFAAMN Cc1cc(CN2CC[C@H](CNC(=O)C3CCCCCC3)C2)[nH]n1 ZINC000067560089 425911506 /nfs/dbraw/zinc/91/15/06/425911506.db2.gz IDBGRGHGCBBTLO-OAHLLOKOSA-N 0 1 318.465 2.627 50 0 DFAAMN Cc1cc(CN2CC[C@H](CNC(=O)C3CCCCCC3)C2)n[nH]1 ZINC000067560089 425911507 /nfs/dbraw/zinc/91/15/07/425911507.db2.gz IDBGRGHGCBBTLO-OAHLLOKOSA-N 0 1 318.465 2.627 50 0 DFAAMN CCCn1ncc(C(=O)NCc2n[nH]c3c2CCCCC3)c1C ZINC000067803692 425913193 /nfs/dbraw/zinc/91/31/93/425913193.db2.gz WVLLWSLMCQGBNU-UHFFFAOYSA-N 0 1 315.421 2.524 50 0 DFAAMN O=C(c1ccn[nH]1)N1CCC[C@@H](c2n[nH]cc2-c2ccccc2)C1 ZINC000067804008 425913420 /nfs/dbraw/zinc/91/34/20/425913420.db2.gz APYYWPPGTTYPLB-CQSZACIVSA-N 0 1 321.384 2.820 50 0 DFAAMN C[C@@H](C(=O)NCc1cccnc1Oc1ccccc1F)N(C)C ZINC000067774399 425913432 /nfs/dbraw/zinc/91/34/32/425913432.db2.gz GYTJPRMCFUANGW-LBPRGKRZSA-N 0 1 317.364 2.579 50 0 DFAAMN CCc1nc(C)c(C(=O)N(C)Cc2cc(C(C)(C)C)[nH]n2)o1 ZINC000067884674 425914290 /nfs/dbraw/zinc/91/42/90/425914290.db2.gz XZAAUEIMBAFKRZ-UHFFFAOYSA-N 0 1 304.394 2.838 50 0 DFAAMN CCc1nc(C)c(CN2CCC[C@H](CNC(=O)C=C(C)C)C2)[nH]1 ZINC000067834288 425913668 /nfs/dbraw/zinc/91/36/68/425913668.db2.gz QMSBRQXNULYXMC-OAHLLOKOSA-N 0 1 318.465 2.575 50 0 DFAAMN O[C@@H](c1ccccc1)C1CCN(Cc2cnc3cnccn23)CC1 ZINC000124572997 425926595 /nfs/dbraw/zinc/92/65/95/425926595.db2.gz GPGMIJUNIGKLML-IBGZPJMESA-N 0 1 322.412 2.675 50 0 DFAAMN COc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000000168627 425541800 /nfs/dbraw/zinc/54/18/00/425541800.db2.gz DZOFQFDDXFJWKK-UHFFFAOYSA-N 0 1 307.371 2.813 50 0 DFAAMN COc1ccc2c(c1)O[C@](O)(C(F)(F)C(F)(F)F)C=C2O ZINC000000305075 425552534 /nfs/dbraw/zinc/55/25/34/425552534.db2.gz NQJASZMLBMBHRG-JTQLQIEISA-N 0 1 312.190 2.547 50 0 DFAAMN CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1Cl ZINC000000382765 425557897 /nfs/dbraw/zinc/55/78/97/425557897.db2.gz BGFKHFOMCXAVJX-UHFFFAOYSA-N 0 1 324.789 2.964 50 0 DFAAMN O=C(CCn1c(=O)c2ccccc2[nH]c1=S)NC1CCCC1 ZINC000000425049 425560159 /nfs/dbraw/zinc/56/01/59/425560159.db2.gz UYOIAPQFBDRAAP-UHFFFAOYSA-N 0 1 317.414 2.508 50 0 DFAAMN COc1cc(-c2n[nH]c(-c3ccncc3)n2)cc(OC)c1OC ZINC000000505403 425564847 /nfs/dbraw/zinc/56/48/47/425564847.db2.gz IPSSJCDGVMYMLJ-UHFFFAOYSA-N 0 1 312.329 2.560 50 0 DFAAMN COc1cc(-c2nc(-c3ccncc3)n[nH]2)cc(OC)c1OC ZINC000000505403 425564850 /nfs/dbraw/zinc/56/48/50/425564850.db2.gz IPSSJCDGVMYMLJ-UHFFFAOYSA-N 0 1 312.329 2.560 50 0 DFAAMN CCN(CC)CC(=O)Nc1cc(N(C)C)nc2ccccc21 ZINC000000492817 425564928 /nfs/dbraw/zinc/56/49/28/425564928.db2.gz AIRTUKCRWWAWJD-UHFFFAOYSA-N 0 1 300.406 2.581 50 0 DFAAMN Oc1ccc(CN2CCN(c3ccccn3)CC2)c2cccnc12 ZINC000000809932 425572332 /nfs/dbraw/zinc/57/23/32/425572332.db2.gz UPUZGHCRYUIOSV-UHFFFAOYSA-N 0 1 320.396 2.658 50 0 DFAAMN CCCC(=O)Nc1ccc2c(c1)nc(CN1CCCC1)n2C ZINC000002331549 425593203 /nfs/dbraw/zinc/59/32/03/425593203.db2.gz RMUBNWJFYVAYNK-UHFFFAOYSA-N 0 1 300.406 2.908 50 0 DFAAMN Nc1ncnc2[nH]c(SCCOc3ccc(Cl)cc3)nc21 ZINC000002984653 425606956 /nfs/dbraw/zinc/60/69/56/425606956.db2.gz MGRVLCVYSZXKHE-UHFFFAOYSA-N 0 1 321.793 2.760 50 0 DFAAMN CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000000240255 425547734 /nfs/dbraw/zinc/54/77/34/425547734.db2.gz NSZDGCWLNXOVFB-MRXNPFEDSA-N 0 1 304.434 2.776 50 0 DFAAMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000000248981 425547911 /nfs/dbraw/zinc/54/79/11/425547911.db2.gz SCNIFNQLTSJDTF-UHFFFAOYSA-N 0 1 307.371 2.813 50 0 DFAAMN CC(=O)c1ccc(C(=O)N[C@@H](CN(C)C)c2ccccc2)s1 ZINC000007818428 425652854 /nfs/dbraw/zinc/65/28/54/425652854.db2.gz GRSLQPREMHKKRC-AWEZNQCLSA-N 0 1 316.426 2.983 50 0 DFAAMN N=C1Nc2nc3ccccc3n2[C@@H](c2cc3ccccc3o2)N1 ZINC000009319441 425686452 /nfs/dbraw/zinc/68/64/52/425686452.db2.gz NJFGUDCAICKHRH-HNNXBMFYSA-N 0 1 303.325 2.879 50 0 DFAAMN CC(C)c1n[nH]c(SCC(=O)NCCc2ccccc2F)n1 ZINC000009387802 425686911 /nfs/dbraw/zinc/68/69/11/425686911.db2.gz BWFPTLPWPCOJHM-UHFFFAOYSA-N 0 1 322.409 2.518 50 0 DFAAMN CC(C)c1nc(SCC(=O)NCCc2ccccc2F)n[nH]1 ZINC000009387802 425686916 /nfs/dbraw/zinc/68/69/16/425686916.db2.gz BWFPTLPWPCOJHM-UHFFFAOYSA-N 0 1 322.409 2.518 50 0 DFAAMN C[C@H]1C[C@H]1C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1 ZINC000009613653 425691691 /nfs/dbraw/zinc/69/16/91/425691691.db2.gz BZBMRIFKMBBGOO-WCQYABFASA-N 0 1 307.825 2.686 50 0 DFAAMN COC(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000009871567 425695230 /nfs/dbraw/zinc/69/52/30/425695230.db2.gz NRLZPOQBTHFFJC-VAWYXSNFSA-N 0 1 317.366 2.886 50 0 DFAAMN C[C@@H](Sc1nc(C2CC2)n[nH]1)c1nc2ccccc2c(=O)[nH]1 ZINC000011473581 425708600 /nfs/dbraw/zinc/70/86/00/425708600.db2.gz LMLNRMIWUSTSSD-MRVPVSSYSA-N 0 1 313.386 2.772 50 0 DFAAMN C[C@@H](Sc1n[nH]c(C2CC2)n1)c1nc2ccccc2c(=O)[nH]1 ZINC000011473581 425708604 /nfs/dbraw/zinc/70/86/04/425708604.db2.gz LMLNRMIWUSTSSD-MRVPVSSYSA-N 0 1 313.386 2.772 50 0 DFAAMN CCc1nc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)n[nH]1 ZINC000011717171 425712217 /nfs/dbraw/zinc/71/22/17/425712217.db2.gz ZXIZYMAYGZRTQD-ZETCQYMHSA-N 0 1 312.345 2.765 50 0 DFAAMN 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426552322 /nfs/dbraw/zinc/55/23/22/426552322.db2.gz RJOFTYAIPYLDAN-UHFFFAOYSA-N 0 1 307.390 2.642 50 0 DFAAMN COc1cc(C[NH+]2CC(C(=O)[O-])C2)c(Cl)cc1OC(C)C ZINC000215438069 426552433 /nfs/dbraw/zinc/55/24/33/426552433.db2.gz DOQCTPDCNJIMBQ-UHFFFAOYSA-N 0 1 313.781 2.652 50 0 DFAAMN CN(C)c1ccc(C(=O)NCc2cc(C(C)(C)C)[nH]n2)cc1 ZINC000219092382 426569744 /nfs/dbraw/zinc/56/97/44/426569744.db2.gz IZCNSYJYIKIJHW-UHFFFAOYSA-N 0 1 300.406 2.703 50 0 DFAAMN O=C(Cc1ccccc1C(F)(F)F)NCc1n[nH]c2c1CCC2 ZINC000218977070 426570753 /nfs/dbraw/zinc/57/07/53/426570753.db2.gz CFFKBJKMBHFPQM-UHFFFAOYSA-N 0 1 323.318 2.776 50 0 DFAAMN COc1ccc(C(=O)NCc2cc(C(C)(C)C)[nH]n2)cc1F ZINC000220495936 426576418 /nfs/dbraw/zinc/57/64/18/426576418.db2.gz BNYKGWDNTHEQLT-UHFFFAOYSA-N 0 1 305.353 2.785 50 0 DFAAMN O=C([O-])[C@H]1CCC[N@@H+](Cc2cnn(-c3cccc(Cl)c3)c2)C1 ZINC000222382964 426584398 /nfs/dbraw/zinc/58/43/98/426584398.db2.gz KZPFYNBLUWUQMY-ZDUSSCGKSA-N 0 1 319.792 2.822 50 0 DFAAMN COc1ccc(CN(C)Cc2ccoc2)cc1Cn1cncn1 ZINC000223780296 426589686 /nfs/dbraw/zinc/58/96/86/426589686.db2.gz GORPCPGDHYDUKE-UHFFFAOYSA-N 0 1 312.373 2.560 50 0 DFAAMN c1nnc([C@@H](NCCc2cc3ccccc3o2)c2cccnc2)[nH]1 ZINC000225409979 426599906 /nfs/dbraw/zinc/59/99/06/426599906.db2.gz NSAHJJIUAYHCCJ-KRWDZBQOSA-N 0 1 319.368 2.868 50 0 DFAAMN O=C1OC[C@@H]2CC[N@@H+](Cc3ccccn3)Cc3ccccc3N12 ZINC000225482097 426604104 /nfs/dbraw/zinc/60/41/04/426604104.db2.gz JWFSULVHWLHGEP-INIZCTEOSA-N 0 1 309.369 2.813 50 0 biogenic,in-vitro DFAAMN O=C1OC[C@@H]2CCN(Cc3ccccn3)Cc3ccccc3N12 ZINC000225482097 426604109 /nfs/dbraw/zinc/60/41/09/426604109.db2.gz JWFSULVHWLHGEP-INIZCTEOSA-N 0 1 309.369 2.813 50 0 biogenic,in-vitro DFAAMN O=C([C@@H]1CCc2[nH]cnc2C1)N1CC[C@H](Cc2ccccc2)C1 ZINC000225514323 426604333 /nfs/dbraw/zinc/60/43/33/426604333.db2.gz OLUVIYGPCKCLHK-HZPDHXFCSA-N 0 1 309.413 2.606 50 0 DFAAMN COc1ccccc1[C@H](C)N(C)C(=O)c1cccc2nn[nH]c21 ZINC000225476742 426604436 /nfs/dbraw/zinc/60/44/36/426604436.db2.gz AEBROBLLLUWRBN-NSHDSACASA-N 0 1 310.357 2.800 50 0 DFAAMN CCOC(=O)C(C)(C)c1csc([C@H]2CN3CCC[C@H]3CO2)n1 ZINC000225570523 426607680 /nfs/dbraw/zinc/60/76/80/426607680.db2.gz SESABZQAOJDMBI-NWDGAFQWSA-N 0 1 324.446 2.520 50 0 DFAAMN CC1(C[N@H+]2CCc3nc[nH]c3[C@H]2c2cccnc2)CCOCC1 ZINC000216349542 426556277 /nfs/dbraw/zinc/55/62/77/426556277.db2.gz YAXKNKFXBLCYRD-QGZVFWFLSA-N 0 1 312.417 2.569 50 0 DFAAMN CC1(CN2CCc3nc[nH]c3[C@H]2c2cccnc2)CCOCC1 ZINC000216349542 426556284 /nfs/dbraw/zinc/55/62/84/426556284.db2.gz YAXKNKFXBLCYRD-QGZVFWFLSA-N 0 1 312.417 2.569 50 0 DFAAMN CCn1ncnc1CN1CCC(c2nc3ccc(C)cc3[nH]2)CC1 ZINC000216321335 426556660 /nfs/dbraw/zinc/55/66/60/426556660.db2.gz ONKOYBMFXMOJMM-UHFFFAOYSA-N 0 1 324.432 2.862 50 0 DFAAMN Cc1noc(C)c1CN1CCC([C@@H](O)c2ccccn2)CC1 ZINC000216197037 426557196 /nfs/dbraw/zinc/55/71/96/426557196.db2.gz LTKZXXDPLLQHIG-QGZVFWFLSA-N 0 1 301.390 2.632 50 0 DFAAMN COc1ccc(F)c(F)c1CN1CCC(c2nc(C)n[nH]2)CC1 ZINC000216310916 426557550 /nfs/dbraw/zinc/55/75/50/426557550.db2.gz QWZJTFIMYFWFFT-UHFFFAOYSA-N 0 1 322.359 2.780 50 0 DFAAMN CN(Cc1ccc(-c2cc[nH]n2)o1)Cc1n[nH]c2c1CCCC2 ZINC000216245070 426558941 /nfs/dbraw/zinc/55/89/41/426558941.db2.gz JCXYJYMCIGSATI-UHFFFAOYSA-N 0 1 311.389 2.904 50 0 DFAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(OCC(F)(F)F)cc1 ZINC000238100368 426709781 /nfs/dbraw/zinc/70/97/81/426709781.db2.gz XKODWLVMZNUPGW-GFCCVEGCSA-N 0 1 303.280 2.677 50 0 DFAAMN Cc1ccc(C)c([C@@H](C)NC(=O)CN(C)CC2(CO)CCC2)c1 ZINC000243892594 426721432 /nfs/dbraw/zinc/72/14/32/426721432.db2.gz AJMGRGHQBAQZHJ-MRXNPFEDSA-N 0 1 318.461 2.575 50 0 DFAAMN Cc1ccc2nc([C@@H]3CCCN3C(=O)c3cn(C)cn3)[nH]c2c1 ZINC000179214562 426770725 /nfs/dbraw/zinc/77/07/25/426770725.db2.gz SQIHMLXEXNHXHE-HNNXBMFYSA-N 0 1 309.373 2.582 50 0 DFAAMN COc1ccccc1C1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000244646897 426724213 /nfs/dbraw/zinc/72/42/13/426724213.db2.gz GRBOMQPBNUALFR-OAHLLOKOSA-N 0 1 316.445 2.886 50 0 DFAAMN C[N@H+](CCC(=O)Nc1nccs1)CC[C@H](O)c1ccccc1 ZINC000244882636 426729728 /nfs/dbraw/zinc/72/97/28/426729728.db2.gz XVNJJJDIWMQEEY-AWEZNQCLSA-N 0 1 319.430 2.527 50 0 DFAAMN C[C@H](C(=O)Nc1ccn(CC(F)(F)F)n1)N1[C@H](C)CC[C@H]1C ZINC000245289600 426732542 /nfs/dbraw/zinc/73/25/42/426732542.db2.gz CZCGGTKTGZMLPJ-GMTAPVOTSA-N 0 1 318.343 2.645 50 0 DFAAMN Cc1nnc(SCC(=O)N[C@H](c2ccccc2)[C@@H]2C[C@H]2C)[nH]1 ZINC000245289966 426732828 /nfs/dbraw/zinc/73/28/28/426732828.db2.gz GIWUTVPTZOGVFY-WDBKCZKBSA-N 0 1 316.430 2.719 50 0 DFAAMN Cc1n[nH]c(SCC(=O)N[C@H](c2ccccc2)[C@@H]2C[C@H]2C)n1 ZINC000245289966 426732833 /nfs/dbraw/zinc/73/28/33/426732833.db2.gz GIWUTVPTZOGVFY-WDBKCZKBSA-N 0 1 316.430 2.719 50 0 DFAAMN C[N@@H+](Cc1ccccn1)[C@@H]1CCCN(C(=O)C(C)(C)F)CC1 ZINC000275545663 426868579 /nfs/dbraw/zinc/86/85/79/426868579.db2.gz DAVAZKZZWDWVIP-OAHLLOKOSA-N 0 1 307.413 2.643 50 0 DFAAMN C[N@H+](Cc1cccnc1)C[C@@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 ZINC000190639207 427150945 /nfs/dbraw/zinc/15/09/45/427150945.db2.gz VKMJECAVNZFHJJ-ROUUACIJSA-N 0 1 313.445 2.718 50 0 DFAAMN CCc1n[nH]c(C2CCN([C@H](C)c3nc(C(C)C)no3)CC2)n1 ZINC000190718562 427165176 /nfs/dbraw/zinc/16/51/76/427165176.db2.gz PBEZFQMMUAMJOJ-LLVKDONJSA-N 0 1 318.425 2.814 50 0 DFAAMN CCc1nnc(C2CCN([C@H](C)c3nc(C(C)C)no3)CC2)[nH]1 ZINC000190718562 427165185 /nfs/dbraw/zinc/16/51/85/427165185.db2.gz PBEZFQMMUAMJOJ-LLVKDONJSA-N 0 1 318.425 2.814 50 0 DFAAMN CCOC(=O)C(N=Nc1ccc(SC(F)F)cc1)C(C)=O ZINC000254345102 427219321 /nfs/dbraw/zinc/21/93/21/427219321.db2.gz HNJDFLUFNMJCKX-UHFFFAOYSA-N 0 1 316.329 2.921 50 0 DFAAMN CN(Cc1cccc(Cl)c1)c1cc([C@H]2C[C@@H](O)C2)nc(N)n1 ZINC000252532827 427188600 /nfs/dbraw/zinc/18/86/00/427188600.db2.gz FHBJTROFRZGSFN-BJHJDKERSA-N 0 1 318.808 2.587 50 0 DFAAMN Cc1cccc2nc(CN(C)c3cc([C@H]4C[C@@H](O)C4)ncn3)[nH]c21 ZINC000252527622 427188739 /nfs/dbraw/zinc/18/87/39/427188739.db2.gz DADIZALEMIGESH-BETUJISGSA-N 0 1 323.400 2.536 50 0 DFAAMN COCCn1nc(C)c(CN[C@@H](C)c2cccc(O)c2)c1C ZINC000253395148 427202035 /nfs/dbraw/zinc/20/20/35/427202035.db2.gz NPIKCESDCUBZDJ-LBPRGKRZSA-N 0 1 303.406 2.703 50 0 DFAAMN COc1cccc([C@H]2C[C@@H](O)CN2Cc2c(C)noc2C)c1 ZINC000331459651 427415292 /nfs/dbraw/zinc/41/52/92/427415292.db2.gz AMDHDVHZEUXQEZ-RHSMWYFYSA-N 0 1 302.374 2.608 50 0 DFAAMN C[C@H](c1cnccn1)N1CCC(C(=O)N2CCC(C)CC2)CC1 ZINC000184455658 427464405 /nfs/dbraw/zinc/46/44/05/427464405.db2.gz OTQXEHKAGCCNHW-OAHLLOKOSA-N 0 1 316.449 2.508 50 0 DFAAMN C[NH+](CC(=O)[O-])[C@H]1CCC[N@@H+](Cc2cccc(C3CC3)c2)CC1 ZINC000263371615 427474768 /nfs/dbraw/zinc/47/47/68/427474768.db2.gz VNEIYPGSFZKRQG-SFHVURJKSA-N 0 1 316.445 2.935 50 0 DFAAMN C[N@H+](CC(=O)[O-])[C@H]1CCCN(Cc2cccc(C3CC3)c2)CC1 ZINC000263371615 427474780 /nfs/dbraw/zinc/47/47/80/427474780.db2.gz VNEIYPGSFZKRQG-SFHVURJKSA-N 0 1 316.445 2.935 50 0 DFAAMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(Cc2cccc(C3CC3)c2)CC1 ZINC000263371615 427474787 /nfs/dbraw/zinc/47/47/87/427474787.db2.gz VNEIYPGSFZKRQG-SFHVURJKSA-N 0 1 316.445 2.935 50 0 DFAAMN C[N@@H+](CC(=O)[O-])[C@H]1CCCN(C/C=C/c2ccc(F)cc2)CC1 ZINC000263536783 427514692 /nfs/dbraw/zinc/51/46/92/427514692.db2.gz ZRPMFEFHIKZMOS-WVMJFEGXSA-N 0 1 320.408 2.710 50 0 DFAAMN CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000263559195 427520173 /nfs/dbraw/zinc/52/01/73/427520173.db2.gz ASMLKDRZRUUIBX-KBPBESRZSA-N 0 1 314.389 2.514 50 0 DFAAMN CCc1nccn1[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000263574886 427521480 /nfs/dbraw/zinc/52/14/80/427521480.db2.gz ODGKTMCRCRXRQO-MRXNPFEDSA-N 0 1 313.401 2.981 50 0 DFAAMN CSCC[C@H](C(=O)Nc1nc(C(C)C)n[nH]1)n1cccc1 ZINC000263587083 427528853 /nfs/dbraw/zinc/52/88/53/427528853.db2.gz BXJCBEVJMXHOBF-LLVKDONJSA-N 0 1 307.423 2.663 50 0 DFAAMN CSCC[C@H](C(=O)Nc1n[nH]c(C(C)C)n1)n1cccc1 ZINC000263587083 427528861 /nfs/dbraw/zinc/52/88/61/427528861.db2.gz BXJCBEVJMXHOBF-LLVKDONJSA-N 0 1 307.423 2.663 50 0 DFAAMN Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)c(Cl)c1 ZINC000332425111 427610257 /nfs/dbraw/zinc/61/02/57/427610257.db2.gz BPRUJKOZYHOTHD-UHFFFAOYSA-N 0 1 321.764 2.757 50 0 DFAAMN Cc1cc(C)n(CCN(C)Cc2cc(-c3ccccn3)no2)n1 ZINC000299765648 427768413 /nfs/dbraw/zinc/76/84/13/427768413.db2.gz PHISEIWCRUBFBZ-UHFFFAOYSA-N 0 1 311.389 2.682 50 0 DFAAMN COCCN1CCN(Cc2ccc(CC(C)C)cc2)CCC1=O ZINC000299780696 427769005 /nfs/dbraw/zinc/76/90/05/427769005.db2.gz BEJCNNLINHAZMU-UHFFFAOYSA-N 0 1 318.461 2.566 50 0 DFAAMN CN1CCCN(C(=O)c2cccc(-c3nccs3)c2)CC1 ZINC000299781227 427769355 /nfs/dbraw/zinc/76/93/55/427769355.db2.gz UCQRTVKTLMHJTA-UHFFFAOYSA-N 0 1 301.415 2.588 50 0 DFAAMN O=C(NCC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1ccc([O-])cc1F ZINC000299792404 427770446 /nfs/dbraw/zinc/77/04/46/427770446.db2.gz FOLZRSIFLUUXQY-SUMWQHHRSA-N 0 1 320.408 2.916 50 0 DFAAMN O=C(NCC[C@@H]1CCC[N@H+]2CCCC[C@H]12)c1ccc([O-])cc1F ZINC000299792404 427770448 /nfs/dbraw/zinc/77/04/48/427770448.db2.gz FOLZRSIFLUUXQY-SUMWQHHRSA-N 0 1 320.408 2.916 50 0 DFAAMN Cc1nc([C@@H]2CCCCN2C(=O)Cc2c(F)cccc2F)n[nH]1 ZINC000408470063 428667834 /nfs/dbraw/zinc/66/78/34/428667834.db2.gz YMXCEHBBHXHIGM-AWEZNQCLSA-N 0 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RELFQAFLTPMFLD-ZDUSSCGKSA-N 0 1 312.373 2.836 50 0 DFAAMN O=C(Nc1n[nH]c(C2CCC2)n1)[C@H]1CCCc2c(O)cccc21 ZINC000191025681 323233738 /nfs/dbraw/zinc/23/37/38/323233738.db2.gz RELFQAFLTPMFLD-ZDUSSCGKSA-N 0 1 312.373 2.836 50 0 DFAAMN O=C(Nc1ccc(Cl)cc1)c1nnc([C@@H]2CCCN2)s1 ZINC000047218811 331723601 /nfs/dbraw/zinc/72/36/01/331723601.db2.gz FXWSMHMUYGGGFJ-JTQLQIEISA-N 0 1 308.794 2.868 50 0 DFAAMN Cc1ccc2nc(CCCNC(=O)C[C@@H]3CCOC3)[nH]c2c1C ZINC000534576188 334287832 /nfs/dbraw/zinc/28/78/32/334287832.db2.gz PYPGBTMNURCQOT-AWEZNQCLSA-N 0 1 315.417 2.655 50 0 DFAAMN C[C@H](c1ccc(-c2ncc(C(=O)[O-])s2)cc1)[NH+]1CCOCC1 ZINC000534664272 334323372 /nfs/dbraw/zinc/32/33/72/334323372.db2.gz QCIJABDQBYANLJ-LLVKDONJSA-N 0 1 318.398 2.902 50 0 DFAAMN CCC(=O)Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1 ZINC000035598037 535329902 /nfs/dbraw/zinc/32/99/02/535329902.db2.gz MGGKVZZVWIRYCI-UHFFFAOYSA-N 0 1 324.428 2.752 50 0 DFAAMN COc1ccc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)cc1OC ZINC000169765214 563897982 /nfs/dbraw/zinc/89/79/82/563897982.db2.gz MNUJKJCMCJWBRM-UHFFFAOYSA-N 0 1 312.329 2.674 50 0 DFAAMN Cc1ccc(C)c([C@H](O)CN[C@@H](C)c2nnc3ccccn32)c1 ZINC000170003043 563902716 /nfs/dbraw/zinc/90/27/16/563902716.db2.gz LCMBYXCICDOEKU-GOEBONIOSA-N 0 1 310.401 2.730 50 0 DFAAMN