smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCCN1CCCCC1 ZINC000000756965 568472545 /nfs/dbraw/zinc/47/25/45/568472545.db2.gz FEQGFJDPCQGFKN-UHFFFAOYSA-N 0 3 417.553 6.004 50 30 HKEAHN N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCCN1CCCCCC1 ZINC000000804098 568486489 /nfs/dbraw/zinc/48/64/89/568486489.db2.gz JPJYUNRWGWCOSU-UHFFFAOYSA-N 0 3 406.477 5.002 50 30 HKEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Cl)cc3Cl)sc2C(C)(C)N1 ZINC000000894743 568740672 /nfs/dbraw/zinc/74/06/72/568740672.db2.gz KNVOVGCPUSDVPS-UHFFFAOYSA-N 0 3 408.354 5.338 50 30 HKEAHN C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc21 ZINC000001017391 568762409 /nfs/dbraw/zinc/76/24/09/568762409.db2.gz IJEDEOROYPBLGO-RHUJPPKVSA-N 0 3 412.533 5.338 50 30 HKEAHN N#Cc1c(SCCN2CCCCCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001260768 568909229 /nfs/dbraw/zinc/90/92/29/568909229.db2.gz PRUCOUUHPZSVHB-UHFFFAOYSA-N 0 3 411.518 5.669 50 30 HKEAHN Cc1nc(-c2ccccc2)sc1C(=O)C1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000001394703 568925142 /nfs/dbraw/zinc/92/51/42/568925142.db2.gz RLBLNMQNYASFHY-QZTJIDSGSA-N 0 3 403.894 5.402 50 30 HKEAHN Cc1nc(-c2ccccc2)sc1C(=O)C1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000001394704 568925250 /nfs/dbraw/zinc/92/52/50/568925250.db2.gz RLBLNMQNYASFHY-MSOLQXFVSA-N 0 3 403.894 5.402 50 30 HKEAHN Cc1nc(-c2ccccc2)sc1C(=O)C1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000001394705 568925190 /nfs/dbraw/zinc/92/51/90/568925190.db2.gz RLBLNMQNYASFHY-ZWKOTPCHSA-N 0 3 403.894 5.402 50 30 HKEAHN Cc1nc(-c2ccccc2)sc1C(=O)C1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000001394706 568925128 /nfs/dbraw/zinc/92/51/28/568925128.db2.gz RLBLNMQNYASFHY-ROUUACIJSA-N 0 3 403.894 5.402 50 30 HKEAHN O[C@](CC#CCN1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000001787221 569053090 /nfs/dbraw/zinc/05/30/90/569053090.db2.gz XAVZBLKDUOVTTJ-GDLZYMKVSA-N 0 3 409.573 5.859 50 30 HKEAHN O[C@@](CC#CCN1CCCCCC1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000001787224 569053096 /nfs/dbraw/zinc/05/30/96/569053096.db2.gz XAVZBLKDUOVTTJ-LJAQVGFWSA-N 0 3 409.573 5.859 50 30 HKEAHN CC(C)N(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000002101296 569281495 /nfs/dbraw/zinc/28/14/95/569281495.db2.gz LTKDFKKKYXDIAU-GYGTVUFYSA-N 0 3 417.593 5.998 50 30 biogenic HKEAHN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCN1CCCCCC1 ZINC000002188628 569293455 /nfs/dbraw/zinc/29/34/55/569293455.db2.gz OFWWGIXRAJJKFT-UHFFFAOYSA-N 0 3 419.619 6.317 50 30 HKEAHN Cc1ccc(CC2S/C(=N/c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000002669210 568800458 /nfs/dbraw/zinc/80/04/58/568800458.db2.gz RQXNBRLBEXWBPL-GFGGGFFZSA-N 0 3 400.547 5.991 50 30 HKEAHN Cc1ccc(CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl ZINC000002671074 557739504 /nfs/dbraw/zinc/73/95/04/557739504.db2.gz SQZLWYCQCMQGPS-KFHWJWAOSA-N 0 3 406.938 6.027 50 30 HKEAHN Cc1ccc(CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Cl ZINC000002671076 557739520 /nfs/dbraw/zinc/73/95/20/557739520.db2.gz SQZLWYCQCMQGPS-VXJVBQPQSA-N 0 3 406.938 6.027 50 30 HKEAHN C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002986718 557436856 /nfs/dbraw/zinc/43/68/56/557436856.db2.gz DGSKIQFMHNWEFR-RBSFLKMASA-N 0 3 403.382 5.112 50 30 HKEAHN N#CC1c2ccccc2N(CC(=O)c2ccccc2)C=C1c1ccc2ccccc2n1 ZINC000003073676 557444931 /nfs/dbraw/zinc/44/49/31/557444931.db2.gz BLQLPHCTLCYWCB-QFIPXVFZSA-N 0 3 401.469 5.586 50 30 HKEAHN N#CC1c2ccccc2N(CC(=O)c2ccccc2)C=C1c1ccc2ccccc2n1 ZINC000003073677 557444918 /nfs/dbraw/zinc/44/49/18/557444918.db2.gz BLQLPHCTLCYWCB-JOCHJYFZSA-N 0 3 401.469 5.586 50 30 HKEAHN Cc1cc(C)c(NC(=NCc2ccc(Cl)cc2)Nc2c(C)cc(C)cc2C)c(C)c1 ZINC000003178248 568859937 /nfs/dbraw/zinc/85/99/37/568859937.db2.gz PDRKZKZWKILKPR-UHFFFAOYSA-N 0 3 420.000 7.080 50 30 HKEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000003221913 568847450 /nfs/dbraw/zinc/84/74/50/568847450.db2.gz QIBPSWNISXNPIB-FQEVSTJZSA-N 0 3 402.457 5.279 50 30 HKEAHN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNC(C)C ZINC000004028770 568934093 /nfs/dbraw/zinc/93/40/93/568934093.db2.gz LCUKMHPCBNPUCR-LSAVBLLPSA-N 0 3 401.591 5.662 50 30 biogenic HKEAHN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNC(C)C ZINC000004028771 568934176 /nfs/dbraw/zinc/93/41/76/568934176.db2.gz LCUKMHPCBNPUCR-INWJIATQSA-N 0 3 401.591 5.662 50 30 biogenic HKEAHN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNC(C)(C)C ZINC000004028947 568934203 /nfs/dbraw/zinc/93/42/03/568934203.db2.gz ADSXFPHNMCPJSW-UQNNCVIOSA-N 0 3 415.618 6.052 50 30 biogenic HKEAHN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CNC(C)(C)C ZINC000004028948 568934351 /nfs/dbraw/zinc/93/43/51/568934351.db2.gz ADSXFPHNMCPJSW-ZNXSLFQVSA-N 0 3 415.618 6.052 50 30 biogenic HKEAHN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)NC)[C@H]1CCc1ccoc1CN(CC)CC ZINC000004029988 568934462 /nfs/dbraw/zinc/93/44/62/568934462.db2.gz HDKCEXUWUBHFTM-CMNQHTDYSA-N 0 3 414.634 5.579 50 30 biogenic HKEAHN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)NC)[C@H]1CCc1ccoc1CN(CC)CC ZINC000004029989 568934432 /nfs/dbraw/zinc/93/44/32/568934432.db2.gz HDKCEXUWUBHFTM-CWMWJYQDSA-N 0 3 414.634 5.579 50 30 biogenic HKEAHN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCCC1 ZINC000004043667 568936051 /nfs/dbraw/zinc/93/60/51/568936051.db2.gz UNUUCKOLQOHQFO-CMNQHTDYSA-N 0 3 413.602 5.760 50 30 biogenic HKEAHN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN1CCCC1 ZINC000004043670 568936024 /nfs/dbraw/zinc/93/60/24/568936024.db2.gz UNUUCKOLQOHQFO-CWMWJYQDSA-N 0 3 413.602 5.760 50 30 biogenic HKEAHN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(CC)CC ZINC000004044002 568936224 /nfs/dbraw/zinc/93/62/24/568936224.db2.gz GTTCYPNRLFPECI-CMNQHTDYSA-N 0 3 415.618 6.006 50 30 biogenic HKEAHN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(CC)CC ZINC000004044003 568936249 /nfs/dbraw/zinc/93/62/49/568936249.db2.gz GTTCYPNRLFPECI-CWMWJYQDSA-N 0 3 415.618 6.006 50 30 biogenic HKEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000004073334 568882435 /nfs/dbraw/zinc/88/24/35/568882435.db2.gz FXEGUDBXZJXLRM-HROMDODWSA-N 0 3 409.545 5.229 50 30 biogenic HKEAHN Cc1ccc(C2N=C(SCc3cccc(F)c3)NC3=C2C(=O)c2ccccc23)cc1 ZINC000004085545 568940272 /nfs/dbraw/zinc/94/02/72/568940272.db2.gz VZFOQIJJAFQYES-JOCHJYFZSA-N 0 3 414.505 5.675 50 30 HKEAHN Cc1ccc(C2N=C(SCc3cccc(F)c3)NC3=C2C(=O)c2ccccc23)cc1 ZINC000004085546 568940370 /nfs/dbraw/zinc/94/03/70/568940370.db2.gz VZFOQIJJAFQYES-QFIPXVFZSA-N 0 3 414.505 5.675 50 30 HKEAHN CC[C@@](C)(C#CCN1CCC(Cc2ccccc2)CC1)OCCOCc1ccccc1 ZINC000004174256 568948532 /nfs/dbraw/zinc/94/85/32/568948532.db2.gz KNXHDYRDDFMBDU-NDEPHWFRSA-N 0 3 419.609 5.347 50 30 HKEAHN CC[C@](C)(C#CCN1CCC(Cc2ccccc2)CC1)OCCOCc1ccccc1 ZINC000004174261 568948442 /nfs/dbraw/zinc/94/84/42/568948442.db2.gz KNXHDYRDDFMBDU-MUUNZHRXSA-N 0 3 419.609 5.347 50 30 HKEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(-c4ccccc4)cc3)sc2C(C)(C)N1 ZINC000004275304 568962438 /nfs/dbraw/zinc/96/24/38/568962438.db2.gz AHJKJNPDDAJTFE-UHFFFAOYSA-N 0 3 415.562 5.698 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N/[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004350307 558428326 /nfs/dbraw/zinc/42/83/26/558428326.db2.gz AROJJQRJPIARMD-BLQVOSLNSA-N 0 3 401.550 6.303 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N/[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000004350308 558428596 /nfs/dbraw/zinc/42/85/96/558428596.db2.gz AROJJQRJPIARMD-RLSPMMBUSA-N 0 3 401.550 6.303 50 30 HKEAHN N#Cc1cccc(CN(Cc2cccn2Cc2ccc(F)cc2)CC2CCCCC2)c1 ZINC000004375746 558476492 /nfs/dbraw/zinc/47/64/92/558476492.db2.gz XGBHLKODBXPNLK-UHFFFAOYSA-N 0 3 415.556 6.130 50 30 HKEAHN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNC(C)(C)C ZINC000004425636 558543984 /nfs/dbraw/zinc/54/39/84/558543984.db2.gz ADSXFPHNMCPJSW-STVNMGNLSA-N 0 3 415.618 6.052 50 30 HKEAHN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNC(C)(C)C ZINC000004425639 558543940 /nfs/dbraw/zinc/54/39/40/558543940.db2.gz ADSXFPHNMCPJSW-QZGNXELUSA-N 0 3 415.618 6.052 50 30 HKEAHN CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000004478258 558601422 /nfs/dbraw/zinc/60/14/22/558601422.db2.gz NRUFSPVVXJCGNK-RBYKNZBFSA-N 0 3 409.573 5.907 50 30 HKEAHN CC[C@@](C)(C#CCN1CCCCC1)OCCOC(c1ccccc1)c1ccccc1 ZINC000004667614 558877928 /nfs/dbraw/zinc/87/79/28/558877928.db2.gz CIUJTBNFLNUMLJ-MHZLTWQESA-N 0 3 405.582 5.467 50 30 HKEAHN CC[C@](C)(C#CCN1CCCCC1)OCCOC(c1ccccc1)c1ccccc1 ZINC000004667616 558877811 /nfs/dbraw/zinc/87/78/11/558877811.db2.gz CIUJTBNFLNUMLJ-HHHXNRCGSA-N 0 3 405.582 5.467 50 30 HKEAHN O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2 ZINC000004708160 557585529 /nfs/dbraw/zinc/58/55/29/557585529.db2.gz PIPXLYNIHRNOEQ-NSYGIPOTSA-N 0 3 417.961 7.000 50 30 HKEAHN O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2 ZINC000004708162 557585521 /nfs/dbraw/zinc/58/55/21/557585521.db2.gz PIPXLYNIHRNOEQ-GKVSMKOHSA-N 0 3 417.961 7.000 50 30 HKEAHN O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2 ZINC000004708164 557585497 /nfs/dbraw/zinc/58/54/97/557585497.db2.gz PIPXLYNIHRNOEQ-CRICUBBOSA-N 0 3 417.961 7.000 50 30 HKEAHN O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2 ZINC000004708165 557585540 /nfs/dbraw/zinc/58/55/40/557585540.db2.gz PIPXLYNIHRNOEQ-SSOJOUAXSA-N 0 3 417.961 7.000 50 30 HKEAHN CCCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)c1ccccc1)CC(C)(C)C2 ZINC000004729122 558985539 /nfs/dbraw/zinc/98/55/39/558985539.db2.gz OWIAHDXBSDHUDR-JJKYIXSRSA-N 0 3 410.565 6.482 50 30 biogenic HKEAHN CCCc1nc2c(c3[nH]c4ccccc4c31)C(=NN(C)c1ccccc1)CC(C)(C)C2 ZINC000004729122 558985541 /nfs/dbraw/zinc/98/55/41/558985541.db2.gz OWIAHDXBSDHUDR-JJKYIXSRSA-N 0 3 410.565 6.482 50 30 biogenic HKEAHN CCN1CCN(c2ccc(N=CC3=CC(=[NH+][N-]c4ccccc4)C=CC3=O)cc2)CC1 ZINC000004739523 559043180 /nfs/dbraw/zinc/04/31/80/559043180.db2.gz SOYNGASEPLNWAX-QDEZAUSGSA-N 0 3 413.525 5.700 50 30 HKEAHN C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951277 557616383 /nfs/dbraw/zinc/61/63/83/557616383.db2.gz DGSKIQFMHNWEFR-KFWWJZLASA-N 0 3 403.382 5.112 50 30 HKEAHN C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951278 557616579 /nfs/dbraw/zinc/61/65/79/557616579.db2.gz DGSKIQFMHNWEFR-KKUMJFAQSA-N 0 3 403.382 5.112 50 30 HKEAHN C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004951280 557616575 /nfs/dbraw/zinc/61/65/75/557616575.db2.gz DGSKIQFMHNWEFR-ZNMIVQPWSA-N 0 3 403.382 5.112 50 30 HKEAHN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCN3CCCCC3)n2)cc1 ZINC000004952423 559215955 /nfs/dbraw/zinc/21/59/55/559215955.db2.gz BCWVVXNTRWQOBS-UHFFFAOYSA-N 0 3 413.590 6.174 50 30 HKEAHN CCc1nc2sc3c(c2c(N=NC2CCN(Cc4ccccc4)CC2)n1)CCCC3 ZINC000005444768 557653994 /nfs/dbraw/zinc/65/39/94/557653994.db2.gz SUJRYBGMIWJGAG-UHFFFAOYSA-N 0 3 419.598 5.196 50 30 HKEAHN Cc1ccc(CC2S/C(=N/c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005555619 560609061 /nfs/dbraw/zinc/60/90/61/560609061.db2.gz RQXNBRLBEXWBPL-LEMNQXRHSA-N 0 3 400.547 5.991 50 30 HKEAHN CC/N=C1\C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc21 ZINC000005835778 560203440 /nfs/dbraw/zinc/20/34/40/560203440.db2.gz ARNURRQQSTYLEY-SJCQXOIGSA-N 0 3 421.588 6.157 50 30 in-vitro HKEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000006782990 569120673 /nfs/dbraw/zinc/12/06/73/569120673.db2.gz FDAHVWWXTICVJP-OAQYLSRUSA-N 0 3 422.481 5.062 50 30 HKEAHN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000006782995 569120653 /nfs/dbraw/zinc/12/06/53/569120653.db2.gz FDAHVWWXTICVJP-NRFANRHFSA-N 0 3 422.481 5.062 50 30 HKEAHN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CC)CC ZINC000006783624 569120737 /nfs/dbraw/zinc/12/07/37/569120737.db2.gz GTTCYPNRLFPECI-BKRIMNEDSA-N 0 3 415.618 6.006 50 30 HKEAHN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(CC)CC ZINC000006783625 569120689 /nfs/dbraw/zinc/12/06/89/569120689.db2.gz GTTCYPNRLFPECI-AAOIWRJWSA-N 0 3 415.618 6.006 50 30 HKEAHN CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008431886 557788410 /nfs/dbraw/zinc/78/84/10/557788410.db2.gz MZRMKRVONPBPNY-QFIPXVFZSA-N 0 3 402.579 5.228 50 30 HKEAHN C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)N1CCCC1 ZINC000008692016 571102296 /nfs/dbraw/zinc/10/22/96/571102296.db2.gz XMHYKWUTXHOZPS-SJCJKPOMSA-N 0 3 414.427 5.978 50 30 HKEAHN C[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@@H](c1cccs1)N1CCCC1 ZINC000008692017 571102249 /nfs/dbraw/zinc/10/22/49/571102249.db2.gz XMHYKWUTXHOZPS-PXAZEXFGSA-N 0 3 414.427 5.978 50 30 HKEAHN C[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@H](c1cccs1)N1CCCC1 ZINC000008692018 571102293 /nfs/dbraw/zinc/10/22/93/571102293.db2.gz XMHYKWUTXHOZPS-YVEFUNNKSA-N 0 3 414.427 5.978 50 30 HKEAHN C[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)[C@H](c1cccs1)N1CCCC1 ZINC000008692019 571102221 /nfs/dbraw/zinc/10/22/21/571102221.db2.gz XMHYKWUTXHOZPS-SJKOYZFVSA-N 0 3 414.427 5.978 50 30 HKEAHN N#CC(c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl ZINC000008782171 557808365 /nfs/dbraw/zinc/80/83/65/557808365.db2.gz ULYGLIMYXDSDBA-NSHDSACASA-N 0 3 408.260 5.868 50 30 HKEAHN N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCCN1CCCCC1 ZINC000008856960 571128389 /nfs/dbraw/zinc/12/83/89/571128389.db2.gz MHYWHEFSUCPQLP-UHFFFAOYSA-N 0 3 423.582 6.066 50 30 HKEAHN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2C1CCN(Cc2ccccc2)CC1 ZINC000009482312 557843852 /nfs/dbraw/zinc/84/38/52/557843852.db2.gz YJZZIISRLUVTTJ-SANMLTNESA-N 0 3 415.581 5.448 50 30 HKEAHN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2C1CCN(Cc2ccccc2)CC1 ZINC000009482316 557843929 /nfs/dbraw/zinc/84/39/29/557843929.db2.gz YJZZIISRLUVTTJ-AREMUKBSSA-N 0 3 415.581 5.448 50 30 HKEAHN N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000009548959 571268061 /nfs/dbraw/zinc/26/80/61/571268061.db2.gz SHHCQMQZGIFNLS-UHFFFAOYSA-N 0 3 409.533 5.141 50 30 HKEAHN O=C(c1ccc(Cl)c(Cl)c1)C(C(=S)[N-]Cc1ccccc1)[n+]1ccccc1 ZINC000012565035 527590198 /nfs/dbraw/zinc/59/01/98/527590198.db2.gz NQXKXDUJEKPCTG-UHFFFAOYSA-O 0 3 416.353 5.010 50 30 HKEAHN C=C(C)[C@@H]1CC=C(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)CC1 ZINC000012587263 568995243 /nfs/dbraw/zinc/99/52/43/568995243.db2.gz MRTHGKQNULHTON-JOCHJYFZSA-N 0 3 408.586 5.068 50 30 HKEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000012603784 568870701 /nfs/dbraw/zinc/87/07/01/568870701.db2.gz QIBPSWNISXNPIB-HXUWFJFHSA-N 0 3 402.457 5.279 50 30 HKEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC=C(c5ccc(F)cc5)CC4)[C@H]3C[C@@H]12 ZINC000012864275 569404248 /nfs/dbraw/zinc/40/42/48/569404248.db2.gz FXEGUDBXZJXLRM-IUSCBXDMSA-N 0 3 409.545 5.229 50 30 biogenic HKEAHN N#CC(c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl ZINC000012956082 558488451 /nfs/dbraw/zinc/48/84/51/558488451.db2.gz ULYGLIMYXDSDBA-LLVKDONJSA-N 0 3 408.260 5.868 50 30 HKEAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000013686885 558570172 /nfs/dbraw/zinc/57/01/72/558570172.db2.gz SECHNLXDFGYFOW-KXBFYZLASA-N 0 3 406.382 5.527 50 30 HKEAHN C=C(Cl)Cn1c2cc(SC)ccc2cc(CN[C@@H](C)c2cccs2)c1=O ZINC000015070358 569004357 /nfs/dbraw/zinc/00/43/57/569004357.db2.gz KLCYBKKBEQQSSF-AWEZNQCLSA-N 0 3 404.988 5.388 50 30 HKEAHN C=C(Cl)Cn1c2cc(SC)ccc2cc(CN[C@H](C)c2cccs2)c1=O ZINC000015070360 518653417 /nfs/dbraw/zinc/65/34/17/518653417.db2.gz KLCYBKKBEQQSSF-CQSZACIVSA-N 0 3 404.988 5.388 50 30 HKEAHN C=C(C)C[C@@H]1C=CC[C@@H](CC(=C)C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134186 558773406 /nfs/dbraw/zinc/77/34/06/558773406.db2.gz DGSKIQFMHNWEFR-SOUVJXGZSA-N 0 3 403.382 5.112 50 30 HKEAHN C=C(C)C[C@@H]1C=CC[C@H](CC(=C)C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016134187 558773433 /nfs/dbraw/zinc/77/34/33/558773433.db2.gz DGSKIQFMHNWEFR-RRFJBIMHSA-N 0 3 403.382 5.112 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N/CC34CC5C[C@H](C3)CC[C@@H](C5)C4)cc2)cc1 ZINC000017299369 558826561 /nfs/dbraw/zinc/82/65/61/558826561.db2.gz UAMWKPIUMYHWCF-OUSZZIGLSA-N 0 3 401.550 6.304 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N/CC34C[C@@H]5CC(C[C@@H](C5)C3)CC4)cc2)cc1 ZINC000017299375 560707466 /nfs/dbraw/zinc/70/74/66/560707466.db2.gz BXPNLIQKVASQEJ-BQKKGGGWSA-N 0 3 401.550 6.304 50 30 HKEAHN O=C1c2ccccc2C2=C1C(c1ccc(Cl)cc1Cl)Sc1ccccc1N2 ZINC000018249520 558834589 /nfs/dbraw/zinc/83/45/89/558834589.db2.gz VVMOFZQENBHUEY-QFIPXVFZSA-N 0 3 410.325 6.860 50 30 HKEAHN O=C1c2ccccc2C2=C1C(c1ccc(Cl)cc1Cl)Sc1ccccc1N2 ZINC000018249522 558834514 /nfs/dbraw/zinc/83/45/14/558834514.db2.gz VVMOFZQENBHUEY-JOCHJYFZSA-N 0 3 410.325 6.860 50 30 HKEAHN CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019597392 569425058 /nfs/dbraw/zinc/42/50/58/569425058.db2.gz DARZRPCNHBRTOT-UHFFFAOYSA-N 0 3 411.983 5.615 50 30 HKEAHN CCN(CC)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682430 558956886 /nfs/dbraw/zinc/95/68/86/558956886.db2.gz QMUHYNPZSXIMDG-XHLNEMQHSA-N 0 3 424.592 5.254 50 30 HKEAHN CN1CCc2nc(SCc3ccccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000019902749 558305551 /nfs/dbraw/zinc/30/55/51/558305551.db2.gz KYGMPTJPHYKBFN-UHFFFAOYSA-N 0 3 411.983 5.615 50 30 HKEAHN Cc1ccc(CN2CCN(c3cc(C(C)C)c(C#N)c4nc5ccccc5n43)CC2)cc1 ZINC000020134856 568589656 /nfs/dbraw/zinc/58/96/56/568589656.db2.gz SHIYEOQETYPCSR-UHFFFAOYSA-N 0 3 423.564 5.113 50 30 HKEAHN CN1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000020230571 568595184 /nfs/dbraw/zinc/59/51/84/568595184.db2.gz AFQBEHMUSAOLJJ-WEVVVXLNSA-N 0 3 403.576 5.475 50 30 HKEAHN CN1CCc2nc(SC/C=C/c3ccccc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000020813589 558416559 /nfs/dbraw/zinc/41/65/59/558416559.db2.gz VZMXCPCRVUZALG-VMPITWQZSA-N 0 3 403.576 5.475 50 30 HKEAHN Cc1ccc(N2C(=O)C(C)(C)[C@@H](N3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000021152083 568672660 /nfs/dbraw/zinc/67/26/60/568672660.db2.gz XZDSUKHWUUNSPC-SXHXIUBKSA-N 0 3 419.613 5.200 50 30 HKEAHN CN(C)[C@@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)c1cccs1 ZINC000027793372 569395317 /nfs/dbraw/zinc/39/53/17/569395317.db2.gz KBAMJGFBMIDBHE-FQEVSTJZSA-N 0 3 402.523 5.067 50 30 HKEAHN CN(C)[C@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)c1cccs1 ZINC000027793375 569395258 /nfs/dbraw/zinc/39/52/58/569395258.db2.gz KBAMJGFBMIDBHE-HXUWFJFHSA-N 0 3 402.523 5.067 50 30 HKEAHN CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3cccs3)N(C)C)o2)CC1 ZINC000027794181 569395305 /nfs/dbraw/zinc/39/53/05/569395305.db2.gz MYKPDCGRZOTXQG-FAFZWHIHSA-N 0 3 400.592 5.787 50 30 HKEAHN CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3cccs3)N(C)C)o2)CC1 ZINC000027794184 569395319 /nfs/dbraw/zinc/39/53/19/569395319.db2.gz MYKPDCGRZOTXQG-TVPLGVNVSA-N 0 3 400.592 5.787 50 30 HKEAHN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1)N1CCCC1 ZINC000032624535 526785736 /nfs/dbraw/zinc/78/57/36/526785736.db2.gz OJJMAJIHOUKPKR-OAQYLSRUSA-N 0 3 422.916 5.028 50 30 HKEAHN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)N1CCCC1 ZINC000032624537 526785579 /nfs/dbraw/zinc/78/55/79/526785579.db2.gz OJJMAJIHOUKPKR-NRFANRHFSA-N 0 3 422.916 5.028 50 30 HKEAHN CCN(CC)[C@@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624580 520839725 /nfs/dbraw/zinc/83/97/25/520839725.db2.gz DOXGJXVQJDHPBS-NRFANRHFSA-N 0 3 424.932 5.274 50 30 HKEAHN CCN(CC)[C@H](CNc1oc(COc2ccc(Cl)cc2)nc1C#N)c1ccccc1 ZINC000032624582 520869557 /nfs/dbraw/zinc/86/95/57/520869557.db2.gz DOXGJXVQJDHPBS-OAQYLSRUSA-N 0 3 424.932 5.274 50 30 HKEAHN CN(C)c1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 ZINC000032691020 522135580 /nfs/dbraw/zinc/13/55/80/522135580.db2.gz ILKMDEWKMREWPI-DIBXZPPDSA-N 0 3 407.521 5.347 50 30 HKEAHN O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(CN2CCCCC2)cc1 ZINC000032907518 527326286 /nfs/dbraw/zinc/32/62/86/527326286.db2.gz BEBUFVBELLFKSS-UHFFFAOYSA-N 0 3 400.547 5.386 50 30 HKEAHN O=C(/C=C\C1=C(N2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1 ZINC000033374210 527653167 /nfs/dbraw/zinc/65/31/67/527653167.db2.gz WQHYKKYGPXYPCL-SEYXRHQNSA-N 0 3 422.366 6.031 50 30 HKEAHN Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCCCC3)/C2=N\C2CCCCC2)cc1 ZINC000033435834 524918799 /nfs/dbraw/zinc/91/87/99/524918799.db2.gz ZZQKGZIGAUAWLR-HELSZXIZSA-N 0 3 421.629 5.878 50 30 HKEAHN Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCCCC3)/C2=N\C2CCCCC2)cc1 ZINC000033435835 524918889 /nfs/dbraw/zinc/91/88/89/524918889.db2.gz ZZQKGZIGAUAWLR-CZSVHLHGSA-N 0 3 421.629 5.878 50 30 HKEAHN S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H](N2CCCC2)C12CCCCC2 ZINC000033435860 526387089 /nfs/dbraw/zinc/38/70/89/526387089.db2.gz DUINUOPVOYFWBA-NJGKLKBPSA-N 0 3 409.643 5.980 50 30 HKEAHN CC(C)(C)/N=C1\[C@@H](N2CCCC2)C2(CCCCC2)C(=S)N1c1ccc(C#N)cc1 ZINC000033435870 559193020 /nfs/dbraw/zinc/19/30/20/559193020.db2.gz NUKGVUKASKXCGQ-KZLURRSOSA-N 0 3 408.615 5.318 50 30 HKEAHN COc1ccccc1C(=O)/C=C1\C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000034630561 524329225 /nfs/dbraw/zinc/32/92/25/524329225.db2.gz XBBNZGWNCBWFDK-XMYFTLFESA-N 0 3 423.556 5.731 50 30 HKEAHN COc1ccccc1C(=O)/C=C1\C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000034630562 524328746 /nfs/dbraw/zinc/32/87/46/524328746.db2.gz XBBNZGWNCBWFDK-RKVROBFMSA-N 0 3 423.556 5.731 50 30 HKEAHN CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035673425 569048651 /nfs/dbraw/zinc/04/86/51/569048651.db2.gz DTXGCOPMQCWVPA-JOCHJYFZSA-N 0 3 415.541 5.155 50 30 HKEAHN CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 ZINC000035673428 569048613 /nfs/dbraw/zinc/04/86/13/569048613.db2.gz DTXGCOPMQCWVPA-QFIPXVFZSA-N 0 3 415.541 5.155 50 30 HKEAHN N#Cc1cccc(CN(Cc2cccn2Cc2ccc(F)cc2)C2CCCCC2)c1 ZINC000035840996 569062286 /nfs/dbraw/zinc/06/22/86/569062286.db2.gz XOKDXWISTWAXLE-UHFFFAOYSA-N 0 3 401.529 5.882 50 30 HKEAHN N#Cc1cccc(CN(Cc2cccn2Cc2ccccc2F)CC2CCCCC2)c1 ZINC000035841061 569062343 /nfs/dbraw/zinc/06/23/43/569062343.db2.gz IEYWQDVIJNUPBL-UHFFFAOYSA-N 0 3 415.556 6.130 50 30 HKEAHN Cc1ccc(Cn2cccc2CN(Cc2cccc(C#N)c2)CC2CCCCC2)cc1 ZINC000035841085 569062392 /nfs/dbraw/zinc/06/23/92/569062392.db2.gz KVQBVAUCBSAXDH-UHFFFAOYSA-N 0 3 411.593 6.299 50 30 HKEAHN COc1cccc(Cn2cccc2CN(Cc2cccc(C#N)c2)[C@H](C)C(C)C)c1 ZINC000035841135 569062358 /nfs/dbraw/zinc/06/23/58/569062358.db2.gz KINDAQQKXDTXIX-OAQYLSRUSA-N 0 3 401.554 5.463 50 30 HKEAHN COc1cccc(Cn2cccc2CN(Cc2cccc(C#N)c2)[C@@H](C)C(C)C)c1 ZINC000035841137 569062289 /nfs/dbraw/zinc/06/22/89/569062289.db2.gz KINDAQQKXDTXIX-NRFANRHFSA-N 0 3 401.554 5.463 50 30 HKEAHN C=CCC(O)(CC=C)c1ccc(CN(Cc2ccc(OC)c(OC)c2)CC(C)C)o1 ZINC000036150661 518688306 /nfs/dbraw/zinc/68/83/06/518688306.db2.gz JBKJEDGEGSLOGN-UHFFFAOYSA-N 0 3 413.558 5.295 50 30 HKEAHN C=CCCC(O)(CCC=C)c1ccc(CN(CCCOC)Cc2cccc(C)c2)o1 ZINC000036203477 518697233 /nfs/dbraw/zinc/69/72/33/518697233.db2.gz KGRWDDXQOBWUEY-UHFFFAOYSA-N 0 3 411.586 5.747 50 30 HKEAHN C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2cc(OC)cc(OC)c2)CC(C)C)o1 ZINC000036203673 518587875 /nfs/dbraw/zinc/58/78/75/518587875.db2.gz DTFSJLPIYVZJPY-UHFFFAOYSA-N 0 3 413.558 5.295 50 30 HKEAHN C=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301573 518716861 /nfs/dbraw/zinc/71/68/61/518716861.db2.gz AZTXOUSOCHGNAS-JOCHJYFZSA-N 0 3 419.569 5.417 50 30 HKEAHN C=CCC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C ZINC000036301576 518725614 /nfs/dbraw/zinc/72/56/14/518725614.db2.gz AZTXOUSOCHGNAS-QFIPXVFZSA-N 0 3 419.569 5.417 50 30 HKEAHN C=CCC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308256 518713854 /nfs/dbraw/zinc/71/38/54/518713854.db2.gz UPLPGOPESZQFBX-JOCHJYFZSA-N 0 3 419.569 5.419 50 30 HKEAHN C=CCC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308260 518724231 /nfs/dbraw/zinc/72/42/31/518724231.db2.gz UPLPGOPESZQFBX-QFIPXVFZSA-N 0 3 419.569 5.419 50 30 HKEAHN C=C[C@@](C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308825 519298651 /nfs/dbraw/zinc/29/86/51/519298651.db2.gz USACOGDHYIGBCO-RUZDIDTESA-N 0 3 423.532 5.168 50 30 HKEAHN C=C[C@](C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036308827 519305051 /nfs/dbraw/zinc/30/50/51/519305051.db2.gz USACOGDHYIGBCO-VWLOTQADSA-N 0 3 423.532 5.168 50 30 HKEAHN C=C[C@@](C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308833 519297578 /nfs/dbraw/zinc/29/75/78/519297578.db2.gz OBDOPLYVHPZVKN-RUZDIDTESA-N 0 3 423.532 5.168 50 30 HKEAHN C=C[C@](C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036308835 519304479 /nfs/dbraw/zinc/30/44/79/519304479.db2.gz OBDOPLYVHPZVKN-VWLOTQADSA-N 0 3 423.532 5.168 50 30 HKEAHN C=C[C@@](C)(O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346107 519298718 /nfs/dbraw/zinc/29/87/18/519298718.db2.gz GCHBSYNXLCCIIS-AREMUKBSSA-N 0 3 419.569 5.430 50 30 HKEAHN C=C[C@](C)(O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346108 519305172 /nfs/dbraw/zinc/30/51/72/519305172.db2.gz GCHBSYNXLCCIIS-SANMLTNESA-N 0 3 419.569 5.430 50 30 HKEAHN CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1 ZINC000049844830 520496812 /nfs/dbraw/zinc/49/68/12/520496812.db2.gz OOSUDWRRWZVFEB-UHFFFAOYSA-N 0 3 406.665 5.369 50 30 in-vitro HKEAHN Cc1cc(C(=O)C(C#N)c2ccc3ccccc3n2)c2ccc(Br)cc2n1 ZINC000054430313 524198604 /nfs/dbraw/zinc/19/86/04/524198604.db2.gz DAHXRRZBSZZARD-SFHVURJKSA-N 0 3 416.278 5.344 50 30 HKEAHN Cc1cc(C(=O)C(C#N)c2ccc3ccccc3n2)c2ccc(Br)cc2n1 ZINC000054430315 524198273 /nfs/dbraw/zinc/19/82/73/524198273.db2.gz DAHXRRZBSZZARD-GOSISDBHSA-N 0 3 416.278 5.344 50 30 HKEAHN O=C(/C=C/C1=C(N2CCCCCC2)Cc2ccccc21)c1cccc(Br)c1 ZINC000055129796 527593931 /nfs/dbraw/zinc/59/39/31/527593931.db2.gz WQHYKKYGPXYPCL-OUKQBFOZSA-N 0 3 422.366 6.031 50 30 HKEAHN CC(C)(C)N(CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496477 518700144 /nfs/dbraw/zinc/70/01/44/518700144.db2.gz HMKKAPZFFFZAIN-HHHXNRCGSA-N 0 3 401.525 5.366 50 30 HKEAHN CC(C)(C)N(CC#C[C@](O)(c1ccccc1)c1cccc(F)c1)Cc1ccccc1 ZINC000055496479 518700243 /nfs/dbraw/zinc/70/02/43/518700243.db2.gz HMKKAPZFFFZAIN-MHZLTWQESA-N 0 3 401.525 5.366 50 30 HKEAHN Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057227612 526355399 /nfs/dbraw/zinc/35/53/99/526355399.db2.gz YLUNJTYPBNUSIK-ZTKZIYFRSA-N 0 3 421.544 5.618 50 30 HKEAHN CCCCCCCCCCCCN1CCN(CCCCCCCCCCCC)CC1 ZINC000059359811 520007630 /nfs/dbraw/zinc/00/76/30/520007630.db2.gz AYMBWPSTENUSCR-UHFFFAOYSA-N 0 3 422.786 8.446 50 30 HKEAHN CC(C)N(CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000061991224 560568394 /nfs/dbraw/zinc/56/83/94/560568394.db2.gz LTKDFKKKYXDIAU-MAARLIENSA-N 0 3 417.593 5.998 50 30 biogenic HKEAHN CCC1([C@@](O)(C#CCN(Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194104 568942180 /nfs/dbraw/zinc/94/21/80/568942180.db2.gz VWMPSXHEPCTYSO-MUUNZHRXSA-N 0 3 403.610 6.149 50 30 HKEAHN CCC1([C@](O)(C#CCN(Cc2ccccc2)C(C)(C)C)c2ccccc2)CCCC1 ZINC000067194105 568942099 /nfs/dbraw/zinc/94/20/99/568942099.db2.gz VWMPSXHEPCTYSO-NDEPHWFRSA-N 0 3 403.610 6.149 50 30 HKEAHN N#Cc1ccc(CN2CCC3(C[C@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000069668022 571237692 /nfs/dbraw/zinc/23/76/92/571237692.db2.gz JJNRNCTUYNTXPR-FQEVSTJZSA-N 0 3 404.901 5.031 50 30 HKEAHN N#Cc1ccc(CN2CCC3(C[C@@H]3c3nc(-c4cccc(Cl)c4)no3)CC2)cc1 ZINC000069668024 571237674 /nfs/dbraw/zinc/23/76/74/571237674.db2.gz JJNRNCTUYNTXPR-HXUWFJFHSA-N 0 3 404.901 5.031 50 30 HKEAHN CCCCCCCCCCCCCCCC1=NCCc2c3cc(OC)ccc3[nH]c21 ZINC000070665698 569413135 /nfs/dbraw/zinc/41/31/35/569413135.db2.gz WGJNYQRQQDBOMG-UHFFFAOYSA-N 0 3 410.646 8.003 50 30 biogenic HKEAHN S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@H](N2CCCCC2)C12CCCCC2 ZINC000071405901 571293812 /nfs/dbraw/zinc/29/38/12/571293812.db2.gz CBDLBSOSUGQUBV-DRSALWLGSA-N 0 3 423.670 6.370 50 30 HKEAHN S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H](N2CCCCC2)C12CCCCC2 ZINC000071405902 571293865 /nfs/dbraw/zinc/29/38/65/571293865.db2.gz CBDLBSOSUGQUBV-ZQULZTDNSA-N 0 3 423.670 6.370 50 30 HKEAHN CCCCN(C)Cc1[nH]c2ccccc2c1CC(C#N)(c1ccccc1)c1ccccc1 ZINC000071769194 558910868 /nfs/dbraw/zinc/91/08/68/558910868.db2.gz VZYOPIIIZNBGQN-UHFFFAOYSA-N 0 3 421.588 6.452 50 30 HKEAHN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1 ZINC000082087262 568820736 /nfs/dbraw/zinc/82/07/36/568820736.db2.gz ATNQRHOZCXIVEL-UHFFFAOYSA-N 0 3 409.477 5.082 50 30 HKEAHN N#CC(C(=O)c1cc2cc(Cl)ccc2[nH]1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000095352986 568601531 /nfs/dbraw/zinc/60/15/31/568601531.db2.gz LHZLOAWNBXYQLO-HNNXBMFYSA-N 0 3 412.301 6.088 50 30 HKEAHN N#CC(C(=O)c1cc2cc(Cl)ccc2[nH]1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000095352987 568601546 /nfs/dbraw/zinc/60/15/46/568601546.db2.gz LHZLOAWNBXYQLO-OAHLLOKOSA-N 0 3 412.301 6.088 50 30 HKEAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=S)Nc1ccc(Cl)cc1Cl ZINC000095545401 568636098 /nfs/dbraw/zinc/63/60/98/568636098.db2.gz SECHNLXDFGYFOW-BEFAXECRSA-N 0 3 406.382 5.527 50 30 HKEAHN CCOc1ccc(C2=CCN(Cc3cn(CCC#N)nc3-c3ccccc3)CC2)cc1 ZINC000096003284 568681908 /nfs/dbraw/zinc/68/19/08/568681908.db2.gz JAUQJXJHMKWTAJ-UHFFFAOYSA-N 0 3 412.537 5.152 50 30 HKEAHN CN(C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000096305434 568722985 /nfs/dbraw/zinc/72/29/85/568722985.db2.gz CTJWEQFUPSABLJ-HNNXBMFYSA-N 0 3 406.433 5.008 50 30 HKEAHN CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000096305435 568723070 /nfs/dbraw/zinc/72/30/70/568723070.db2.gz CTJWEQFUPSABLJ-OAHLLOKOSA-N 0 3 406.433 5.008 50 30 HKEAHN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCCCC3)n2)cc1 ZINC000096346419 568737621 /nfs/dbraw/zinc/73/76/21/568737621.db2.gz ZMNRIDFPVPUMKY-UHFFFAOYSA-N 0 3 421.488 5.226 50 30 HKEAHN Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(C(C)(C)C)cc3)N(C)C)o2)cc1 ZINC000096346424 568737651 /nfs/dbraw/zinc/73/76/51/568737651.db2.gz RDSYTMZASBRSOH-QFIPXVFZSA-N 0 3 402.542 5.534 50 30 HKEAHN Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(C(C)(C)C)cc3)N(C)C)o2)cc1 ZINC000096346425 568737712 /nfs/dbraw/zinc/73/77/12/568737712.db2.gz RDSYTMZASBRSOH-JOCHJYFZSA-N 0 3 402.542 5.534 50 30 HKEAHN CCCCCCCCCCCCCC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000097950850 559124817 /nfs/dbraw/zinc/12/48/17/559124817.db2.gz PWNSQAVPFRIYLT-UHFFFAOYSA-N 0 3 400.651 6.468 50 30 HKEAHN CCCCCCCCCCCC(=O)OC(CN1CCCCC1)CN1CCCCC1 ZINC000097951049 558863294 /nfs/dbraw/zinc/86/32/94/558863294.db2.gz MCWGCPKVHBAGSK-UHFFFAOYSA-N 0 3 408.671 5.791 50 30 HKEAHN CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000097951928 559124857 /nfs/dbraw/zinc/12/48/57/559124857.db2.gz MZRMKRVONPBPNY-JOCHJYFZSA-N 0 3 402.579 5.228 50 30 HKEAHN CCCCCCCCCCCCN[C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000097951929 559124874 /nfs/dbraw/zinc/12/48/74/559124874.db2.gz SUZURIGXHXDMJE-QHCPKHFHSA-N 0 3 416.606 5.618 50 30 HKEAHN CCCCCCC[C@@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000098009110 559126112 /nfs/dbraw/zinc/12/61/12/559126112.db2.gz IUVNAZXEDLWMKH-VEYUFSJPSA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000098009111 559126154 /nfs/dbraw/zinc/12/61/54/559126154.db2.gz IUVNAZXEDLWMKH-BKKFENPESA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@@H]1[C@@H](O)C[C@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000098009112 559126121 /nfs/dbraw/zinc/12/61/21/559126121.db2.gz IUVNAZXEDLWMKH-FXSWLTOZSA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@H]1[C@@H](O)C[C@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000098009113 559126163 /nfs/dbraw/zinc/12/61/63/559126163.db2.gz IUVNAZXEDLWMKH-ROXDYWFKSA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC ZINC000098043786 559126234 /nfs/dbraw/zinc/12/62/34/559126234.db2.gz HOYNZWRMBYCLFF-UPPVEEHQSA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC ZINC000098043787 559126252 /nfs/dbraw/zinc/12/62/52/559126252.db2.gz HOYNZWRMBYCLFF-OLCBNHMFSA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC ZINC000098043788 559126214 /nfs/dbraw/zinc/12/62/14/559126214.db2.gz HOYNZWRMBYCLFF-JNEVVNAJSA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC ZINC000098043789 559126223 /nfs/dbraw/zinc/12/62/23/559126223.db2.gz HOYNZWRMBYCLFF-LPXKIKMRSA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCCCCCOc1ccc(NC(=O)NCCN2CCCCC2)cc1 ZINC000100284959 520023038 /nfs/dbraw/zinc/02/30/38/520023038.db2.gz MBRWMGLWIRXJOQ-UHFFFAOYSA-N 0 3 403.611 5.814 50 30 HKEAHN CCCCCCCCCCCCSC(=NCCCC)NCc1ccc(C)cc1 ZINC000100599314 559136873 /nfs/dbraw/zinc/13/68/73/559136873.db2.gz VPDBAJKATFOVJL-UHFFFAOYSA-N 0 3 404.708 7.895 50 30 HKEAHN CCCCCCCOc1ccc(C(=O)[C@H](CN2CCCCC2)c2ccccc2)cc1 ZINC000100668349 559251357 /nfs/dbraw/zinc/25/13/57/559251357.db2.gz PVPQRPXZKLCJGO-AREMUKBSSA-N 0 3 407.598 6.488 50 30 HKEAHN CCCCCCCOc1ccc(C(=O)[C@@H](CN2CCCCC2)c2ccccc2)cc1 ZINC000100668350 559251377 /nfs/dbraw/zinc/25/13/77/559251377.db2.gz PVPQRPXZKLCJGO-SANMLTNESA-N 0 3 407.598 6.488 50 30 HKEAHN CCCCCCCCCCOCn1c2ccccc2n(CCN(CC)CC)c1=N ZINC000100722197 559260037 /nfs/dbraw/zinc/26/00/37/559260037.db2.gz NXYVHEWZQHPSCX-UHFFFAOYSA-N 0 3 402.627 5.379 50 30 HKEAHN CCCCCCCCCCCCN[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000100951311 559142268 /nfs/dbraw/zinc/14/22/68/559142268.db2.gz SUZURIGXHXDMJE-HSZRJFAPSA-N 0 3 416.606 5.618 50 30 HKEAHN CCCCCCCCNCc1cc(Br)ccc1OCc1ccccc1F ZINC000101352081 559146546 /nfs/dbraw/zinc/14/65/46/559146546.db2.gz DJOZXRKJVGMGEZ-UHFFFAOYSA-N 0 3 422.382 6.617 50 30 HKEAHN S=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@H](N2CCCC2)C12CCCCC2 ZINC000101377318 560793682 /nfs/dbraw/zinc/79/36/82/560793682.db2.gz DUINUOPVOYFWBA-WWCBRRATSA-N 0 3 409.643 5.980 50 30 HKEAHN CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000101674914 560797861 /nfs/dbraw/zinc/79/78/61/560797861.db2.gz NRUFSPVVXJCGNK-HIGLYJDASA-N 0 3 409.573 5.907 50 30 HKEAHN CCCCCCCCCCCCNCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000102903854 560835035 /nfs/dbraw/zinc/83/50/35/560835035.db2.gz SELYQBCNEJFMON-UHFFFAOYSA-N 0 3 420.947 6.808 50 30 HKEAHN CCCCCCCCCCCCN[C@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 ZINC000102903878 560835021 /nfs/dbraw/zinc/83/50/21/560835021.db2.gz QNPFJTOIRUQVCA-SANMLTNESA-N 0 3 424.629 6.886 50 30 HKEAHN CCCCCCCCCCCCN[C@@H](C(=O)Nc1cccc(OC)c1)c1ccccc1 ZINC000102903882 560835029 /nfs/dbraw/zinc/83/50/29/560835029.db2.gz QNPFJTOIRUQVCA-AREMUKBSSA-N 0 3 424.629 6.886 50 30 HKEAHN CCCCCCCCCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc2c(c1)OCO2 ZINC000102998262 560836241 /nfs/dbraw/zinc/83/62/41/560836241.db2.gz QYFDPEKQHIUONN-FRIKZZABSA-N 0 3 414.590 5.168 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N\[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000109744435 558752635 /nfs/dbraw/zinc/75/26/35/558752635.db2.gz AROJJQRJPIARMD-PQOWSJBTSA-N 0 3 401.550 6.303 50 30 HKEAHN CC(=O)Oc1ccc(-c2ccc(/C=N\[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000109744442 558752677 /nfs/dbraw/zinc/75/26/77/558752677.db2.gz AROJJQRJPIARMD-NMMOHPKRSA-N 0 3 401.550 6.303 50 30 HKEAHN C=C[C@@](N)(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000118221609 569039714 /nfs/dbraw/zinc/03/97/14/569039714.db2.gz LQKGNWSMSBNQMR-FZKQIMNGSA-N 0 3 403.366 5.842 50 30 HKEAHN CCCCCCC[C@@H]1[C@H](O)C[C@@H](c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 ZINC000169620085 560765111 /nfs/dbraw/zinc/76/51/11/560765111.db2.gz IUVNAZXEDLWMKH-XDZVQPMWSA-N 0 3 411.586 5.817 50 30 HKEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2ccc(Sc3ccccc3C)cc2)c1 ZINC000170682583 569298381 /nfs/dbraw/zinc/29/83/81/569298381.db2.gz HCOBFIAJUBIFLA-OAQYLSRUSA-N 0 3 416.502 5.116 50 30 HKEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2ccc(Sc3ccccc3C)cc2)c1 ZINC000170682586 569298406 /nfs/dbraw/zinc/29/84/06/569298406.db2.gz HCOBFIAJUBIFLA-NRFANRHFSA-N 0 3 416.502 5.116 50 30 HKEAHN CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000229987973 560729777 /nfs/dbraw/zinc/72/97/77/560729777.db2.gz NRUFSPVVXJCGNK-MDGBKRCXSA-N 0 3 409.573 5.907 50 30 HKEAHN CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 ZINC000245231997 569370223 /nfs/dbraw/zinc/37/02/23/569370223.db2.gz NRUFSPVVXJCGNK-RKROXNPRSA-N 0 3 409.573 5.907 50 30 HKEAHN CCCCCCC[C@@H]1[C@H](O)C[C@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1 ZINC000245295998 569370579 /nfs/dbraw/zinc/37/05/79/569370579.db2.gz IUVNAZXEDLWMKH-POTDNYQPSA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@@H]1[C@H](O)C[C@@H](c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1 ZINC000245295999 569370583 /nfs/dbraw/zinc/37/05/83/569370583.db2.gz IUVNAZXEDLWMKH-ZJSPYRCASA-N 0 3 411.586 5.817 50 30 HKEAHN CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CCC ZINC000252427822 569371930 /nfs/dbraw/zinc/37/19/30/569371930.db2.gz HOYNZWRMBYCLFF-FJUXYKJISA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CCC ZINC000252427823 569371932 /nfs/dbraw/zinc/37/19/32/569371932.db2.gz HOYNZWRMBYCLFF-LSNQXMIESA-N 0 3 407.642 7.216 50 30 HKEAHN CCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CCC ZINC000252427824 569371962 /nfs/dbraw/zinc/37/19/62/569371962.db2.gz HOYNZWRMBYCLFF-ODPBFBRLSA-N 0 3 407.642 7.216 50 30 HKEAHN CCN(CC)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000252429450 569285389 /nfs/dbraw/zinc/28/53/89/569285389.db2.gz QMUHYNPZSXIMDG-UHFFFAOYSA-N 0 3 424.592 5.254 50 30 HKEAHN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(C)cc1)c1ccnc2ccccc21 ZINC000252611362 569300422 /nfs/dbraw/zinc/30/04/22/569300422.db2.gz IJEDEOROYPBLGO-WFAUAPPHSA-N 0 3 412.533 5.338 50 30 HKEAHN Clc1ccc(-c2ccc(C=Nc3ccc(N4CCNCC4)cc3)o2)c(Cl)c1 ZINC000252634632 569316759 /nfs/dbraw/zinc/31/67/59/569316759.db2.gz WPMABUUDHJJDCQ-UHFFFAOYSA-N 0 3 400.309 5.414 50 30 HKEAHN CN(C)C(Cc1ccccc1)=Nc1c2c(nc3ccccc31)N(c1ccccc1)CC2 ZINC000252641488 569318638 /nfs/dbraw/zinc/31/86/38/569318638.db2.gz ZDEBYNHFICYXKE-UHFFFAOYSA-N 0 3 406.533 5.763 50 30 HKEAHN CC(C)N(CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694526 569320185 /nfs/dbraw/zinc/32/01/85/569320185.db2.gz LTKDFKKKYXDIAU-DKRHUIDYSA-N 0 3 417.593 5.998 50 30 biogenic HKEAHN CC(C)N(CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000252694527 569320167 /nfs/dbraw/zinc/32/01/67/569320167.db2.gz LTKDFKKKYXDIAU-OROMBRFGSA-N 0 3 417.593 5.998 50 30 biogenic HKEAHN CC1=CCN(CCNC(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)CC1 ZINC000328591397 569415033 /nfs/dbraw/zinc/41/50/33/569415033.db2.gz CAIZXWBQGQBEDB-UHFFFAOYSA-N 0 3 408.329 5.190 50 30 HKEAHN CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000334161963 558980439 /nfs/dbraw/zinc/98/04/39/558980439.db2.gz ICBUZQYVAZGCDB-NRFANRHFSA-N 0 3 406.505 5.365 50 30 HKEAHN CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000334161964 558980420 /nfs/dbraw/zinc/98/04/20/558980420.db2.gz ICBUZQYVAZGCDB-OAQYLSRUSA-N 0 3 406.505 5.365 50 30 HKEAHN CN(C)[C@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000334163044 568763851 /nfs/dbraw/zinc/76/38/51/568763851.db2.gz VCQOPZOLFYNKOT-GOSISDBHSA-N 0 3 418.394 5.086 50 30 HKEAHN CN(C)[C@@H](CNc1oc(-c2ccccc2F)nc1C#N)c1ccc(C(F)(F)F)cc1 ZINC000334163045 568763882 /nfs/dbraw/zinc/76/38/82/568763882.db2.gz VCQOPZOLFYNKOT-SFHVURJKSA-N 0 3 418.394 5.086 50 30 HKEAHN CC1(C)C=C(CN2CCCCC2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Cl)cc1 ZINC000575473076 569029879 /nfs/dbraw/zinc/02/98/79/569029879.db2.gz FGXANVZJGPOTQA-HPNDGRJYSA-N 0 3 419.956 5.469 50 30 HKEAHN