smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000005360430 556048014 /nfs/dbraw/zinc/04/80/14/556048014.db2.gz IORRQSPXISDXRQ-DJKKODMXSA-N -1 3 435.282 1.758 50 30 IDEAHM C=CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000008856731 556227530 /nfs/dbraw/zinc/22/75/30/556227530.db2.gz XLBXTRPUNXHBFM-DJKKODMXSA-N -1 3 433.266 1.534 50 30 IDEAHM C=CCN1CC(COc2ccccc2)=NN=C1S(=O)(=O)[N-]c1ccc(C(N)=O)cc1 ZINC000032611974 557314427 /nfs/dbraw/zinc/31/44/27/557314427.db2.gz WLKUMCJKKYRAHV-UHFFFAOYSA-N -1 3 427.486 1.820 50 30 IDEAHM COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)c1[O-] ZINC000252634656 569207492 /nfs/dbraw/zinc/20/74/92/569207492.db2.gz WQAPOQQBCFAQER-UHFFFAOYSA-N -1 3 449.899 1.358 50 30 IDEAHM CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3csc(=O)[n-]3)NC2=O)cc1 ZINC000012080434 569303653 /nfs/dbraw/zinc/30/36/53/569303653.db2.gz XIFVJVKFEBOYGB-NSHDSACASA-N -1 3 435.487 1.549 50 30 IDEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296491 556275457 /nfs/dbraw/zinc/27/54/57/556275457.db2.gz AMIUSBMWGRYUEF-HZHRSRAPSA-N -1 3 435.488 1.850 50 30 IDEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000017095406 556658857 /nfs/dbraw/zinc/65/88/57/556658857.db2.gz JPCAHHSSQOICNW-LDADJPATSA-N -1 3 427.504 1.778 50 30 IDEAHM C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)CC(C)C ZINC000036207173 518312942 /nfs/dbraw/zinc/31/29/42/518312942.db2.gz WHZIEQGLQQNLJZ-OAHLLOKOSA-N -1 3 435.546 1.938 50 30 IDEAHM C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@H](O)COCC)nc(=O)c2c1C ZINC000036206774 518982120 /nfs/dbraw/zinc/98/21/20/518982120.db2.gz AAUDGXQLSRDGKG-AWEZNQCLSA-N -1 3 439.534 1.482 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(=O)(=O)N1CCc2ccccc21 ZINC000048253094 557052565 /nfs/dbraw/zinc/05/25/65/557052565.db2.gz DVVMMSSBHJKKSF-UHFFFAOYSA-N -1 3 428.514 1.305 50 30 IDEAHM CCCCn1c(N)c(N(CC)C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(=O)[nH]c1=O ZINC000024746245 557132924 /nfs/dbraw/zinc/13/29/24/557132924.db2.gz MFAPZDYFYPSDKC-UHFFFAOYSA-N -1 3 428.493 1.081 50 30 IDEAHM C#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)[N-]C2=O)c1)c1ccccc1 ZINC000089917301 569167450 /nfs/dbraw/zinc/16/74/50/569167450.db2.gz XRTVHWJLSZXRAS-LAUBAEHRSA-N -1 3 427.482 1.793 50 30 IDEAHM C#CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[n-]1 ZINC000036207346 518300528 /nfs/dbraw/zinc/30/05/28/518300528.db2.gz GDMFRMSOVWIVHQ-HNNXBMFYSA-N -1 3 449.529 1.095 50 30 IDEAHM C=CCOC(=O)c1sc2[n-]c(CN(CCOC)C[C@@H](O)COCC)nc(=O)c2c1C ZINC000036206773 518978327 /nfs/dbraw/zinc/97/83/27/518978327.db2.gz AAUDGXQLSRDGKG-CQSZACIVSA-N -1 3 439.534 1.482 50 30 IDEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000017243139 557043827 /nfs/dbraw/zinc/04/38/27/557043827.db2.gz GFQFHTCZVZWJPY-HNNXBMFYSA-N -1 3 429.429 1.650 50 30 IDEAHM C=C(C)CN(CC)C(=O)COC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CCC ZINC000012847677 518593843 /nfs/dbraw/zinc/59/38/43/518593843.db2.gz CGEFJJNAMAIQCD-UHFFFAOYSA-N -1 3 428.489 1.954 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000017224502 525404847 /nfs/dbraw/zinc/40/48/47/525404847.db2.gz BADFQZAHDMUVIA-AWEZNQCLSA-N -1 3 439.468 1.988 50 30 IDEAHM Cc1c(C)c(S(=O)(=O)N=C(N)NCCC[C@H](N)C(=O)[O-])c(C)c2c1OC(C)(C)CC2 ZINC000002526293 555785830 /nfs/dbraw/zinc/78/58/30/555785830.db2.gz USJFAMZEBZRDAJ-HNNXBMFYSA-N -1 3 440.566 1.501 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000014198601 557316552 /nfs/dbraw/zinc/31/65/52/557316552.db2.gz WQFSKWNNNLJNEH-UHFFFAOYSA-N -1 3 446.504 1.468 50 30 IDEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123920 569504241 /nfs/dbraw/zinc/50/42/41/569504241.db2.gz RJAKSEJMQRRDQW-SFHVURJKSA-N -1 3 432.454 1.840 50 30 IDEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123920 569504242 /nfs/dbraw/zinc/50/42/42/569504242.db2.gz RJAKSEJMQRRDQW-SFHVURJKSA-N -1 3 432.454 1.840 50 30 IDEAHM C=CCN(CC=C)C(=O)COC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CCC ZINC000012847685 518763655 /nfs/dbraw/zinc/76/36/55/518763655.db2.gz IOOBOSQTEOLEJK-UHFFFAOYSA-N -1 3 426.473 1.730 50 30 IDEAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1 ZINC000013008925 523570817 /nfs/dbraw/zinc/57/08/17/523570817.db2.gz YIWXINLJQDAYJQ-UHFFFAOYSA-N -1 3 431.499 1.449 50 30 IDEAHM N=C(N)NN=Cc1cc(I)cc(I)c1[O-] ZINC000059145542 526817303 /nfs/dbraw/zinc/81/73/03/526817303.db2.gz CJFFYQOSVYRZGO-QLKAYGNNSA-N -1 3 429.987 1.418 50 30 IDEAHM C=C(C)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000004517952 555999237 /nfs/dbraw/zinc/99/92/37/555999237.db2.gz HSWDZZMHDLFSIW-FBCYGCLPSA-N -1 3 433.266 1.914 50 30 IDEAHM COc1ccc(C(=O)NCc2nnc(SCC(=O)N[O-])n2Cc2ccccc2)cc1 ZINC000009829539 556726121 /nfs/dbraw/zinc/72/61/21/556726121.db2.gz RJNQCYXKNWHMBU-UHFFFAOYSA-N -1 3 427.486 1.863 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000017846793 557125863 /nfs/dbraw/zinc/12/58/63/557125863.db2.gz SNNAOHUPQVIZQS-UHFFFAOYSA-N -1 3 442.541 1.470 50 30 IDEAHM C[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000242389622 569217266 /nfs/dbraw/zinc/21/72/66/569217266.db2.gz ZYWXWXPNTNSCOH-UHFFFAOYSA-N -1 3 448.570 1.363 50 30 IDEAHM CCCCn1c(N)c(N(CCC)C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(=O)[nH]c1=O ZINC000020005300 569332298 /nfs/dbraw/zinc/33/22/98/569332298.db2.gz VLKBTKFXLNTEJP-UHFFFAOYSA-N -1 3 442.520 1.472 50 30 IDEAHM C#CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[n-]1 ZINC000036207347 518309795 /nfs/dbraw/zinc/30/97/95/518309795.db2.gz GDMFRMSOVWIVHQ-OAHLLOKOSA-N -1 3 449.529 1.095 50 30 IDEAHM COc1ccc(C(=O)NCc2nnc(SCC(=O)N[O-])n2-c2cccc(F)c2)cc1 ZINC000009829540 556727085 /nfs/dbraw/zinc/72/70/85/556727085.db2.gz YEAHMGXFSJIQGA-UHFFFAOYSA-N -1 3 431.449 1.943 50 30 IDEAHM C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S ZINC000101229035 557263756 /nfs/dbraw/zinc/26/37/56/557263756.db2.gz OVRNIVRDIZVVTQ-KADHNRKRSA-N -1 3 444.513 1.267 50 30 IDEAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000014242502 569158155 /nfs/dbraw/zinc/15/81/55/569158155.db2.gz WFPKWSWLNQTBSW-INIZCTEOSA-N -1 3 430.505 1.709 50 30 IDEAHM C#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)[N-]C2=O)c1)c1ccccc1 ZINC000089917299 569167442 /nfs/dbraw/zinc/16/74/42/569167442.db2.gz XRTVHWJLSZXRAS-UWJYYQICSA-N -1 3 427.482 1.793 50 30 IDEAHM CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N=Nc3csc(=O)[n-]3)NC2=O)cc1 ZINC000012080435 569303728 /nfs/dbraw/zinc/30/37/28/569303728.db2.gz XIFVJVKFEBOYGB-LLVKDONJSA-N -1 3 435.487 1.549 50 30 IDEAHM C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)c1 ZINC000036398530 518959966 /nfs/dbraw/zinc/95/99/66/518959966.db2.gz WGJHPMIAYIZJBF-FQEVSTJZSA-N -1 3 428.470 1.458 50 30 IDEAHM C=CCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012531508 519196173 /nfs/dbraw/zinc/19/61/73/519196173.db2.gz CSZVUFVEWRNQLL-UFWORHAWSA-N -1 3 449.265 1.532 50 30 IDEAHM C/C=C/Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000008934412 569487957 /nfs/dbraw/zinc/48/79/57/569487957.db2.gz MXSCJHPJNRHCDG-ZUNGZNNASA-N -1 3 433.266 1.914 50 30 IDEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123919 569504173 /nfs/dbraw/zinc/50/41/73/569504173.db2.gz RJAKSEJMQRRDQW-GOSISDBHSA-N -1 3 432.454 1.840 50 30 IDEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000009123919 569504174 /nfs/dbraw/zinc/50/41/74/569504174.db2.gz RJAKSEJMQRRDQW-GOSISDBHSA-N -1 3 432.454 1.840 50 30 IDEAHM C=CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000036207184 518986714 /nfs/dbraw/zinc/98/67/14/518986714.db2.gz DQRILHVRCNYJEM-AWEZNQCLSA-N -1 3 439.534 1.482 50 30 IDEAHM C=C(C)Cn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000009156801 556249485 /nfs/dbraw/zinc/24/94/85/556249485.db2.gz MFCHXUWQEGJMJY-DNTJNYDQSA-N -1 3 447.293 1.924 50 30 IDEAHM CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC(=O)[N-]1 ZINC000095456858 569368900 /nfs/dbraw/zinc/36/89/00/569368900.db2.gz IGJOISJAOJPVDD-OAHLLOKOSA-N -1 3 431.468 1.634 50 30 IDEAHM C=CCn1c(=O)c2c(nc(NN=Cc3cc(Br)ccc3[O-])n2C)n(C)c1=O ZINC000010272111 569580138 /nfs/dbraw/zinc/58/01/38/569580138.db2.gz JMLZFUQOENCEST-DJKKODMXSA-N -1 3 433.266 1.534 50 30 IDEAHM CCCCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000012881087 520339687 /nfs/dbraw/zinc/33/96/87/520339687.db2.gz UCZHQPLBQZOXBW-UHFFFAOYSA-N -1 3 442.520 1.472 50 30 IDEAHM C=CCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033145671 556877687 /nfs/dbraw/zinc/87/76/87/556877687.db2.gz CSZVUFVEWRNQLL-UWVJOHFNSA-N -1 3 449.265 1.532 50 30 IDEAHM C#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)[N-]C2=O)c1)c1ccccc1 ZINC000089917302 569167431 /nfs/dbraw/zinc/16/74/31/569167431.db2.gz XRTVHWJLSZXRAS-UTKZUKDTSA-N -1 3 427.482 1.793 50 30 IDEAHM COc1cc(-c2cc(C(=O)N3CCc4[n-]c(=O)c(C#N)cc4C3)n[nH]2)cc(OC)c1OC ZINC000225683306 569407009 /nfs/dbraw/zinc/40/70/09/569407009.db2.gz JNWCQCAPPKTXSD-UHFFFAOYSA-N -1 3 435.440 1.861 50 30 IDEAHM COc1ccc(-c2cc(C(=O)NN3C=C([O-])C(c4nc5ccccc5n4C)C3=N)n[nH]2)cc1 ZINC000009661798 569557062 /nfs/dbraw/zinc/55/70/62/569557062.db2.gz YJTQMVHFTVVKDE-UHFFFAOYSA-N -1 3 443.467 1.829 50 30 IDEAHM C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc([C@@]3(C)NC(=O)[N-]C3=O)c2)c1 ZINC000036398531 518958751 /nfs/dbraw/zinc/95/87/51/518958751.db2.gz WGJHPMIAYIZJBF-HXUWFJFHSA-N -1 3 428.470 1.458 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000012884892 525404334 /nfs/dbraw/zinc/40/43/34/525404334.db2.gz DACMUSZIPMWNKT-UHFFFAOYSA-N -1 3 439.491 1.718 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000012892668 525405234 /nfs/dbraw/zinc/40/52/34/525405234.db2.gz AEEQOIOHNDEHIC-UHFFFAOYSA-N -1 3 434.543 1.391 50 30 IDEAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025848245 568784979 /nfs/dbraw/zinc/78/49/79/568784979.db2.gz DMOVMLZYIOVMRU-UHFFFAOYSA-N -1 3 431.499 1.135 50 30 IDEAHM COc1ccc(S(=O)(=O)N2CC([N-]S(=O)(=O)c3cccc(F)c3C#N)C2)cc1 ZINC000089453896 568925292 /nfs/dbraw/zinc/92/52/92/568925292.db2.gz KTXYPUFCFDCHNK-UHFFFAOYSA-N -1 3 425.463 1.057 50 30 IDEAHM C#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)[N-]C2=O)c1)c1ccccc1 ZINC000089917303 569167558 /nfs/dbraw/zinc/16/75/58/569167558.db2.gz XRTVHWJLSZXRAS-DYESRHJHSA-N -1 3 427.482 1.793 50 30 IDEAHM CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC(=O)[N-]1 ZINC000095456859 569368919 /nfs/dbraw/zinc/36/89/19/569368919.db2.gz IGJOISJAOJPVDD-HNNXBMFYSA-N -1 3 431.468 1.634 50 30 IDEAHM 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ZINC000095462109 569370095 /nfs/dbraw/zinc/37/00/95/569370095.db2.gz RSBGQRUFCHCYAG-UHFFFAOYSA-N -1 3 434.474 1.969 50 30 IDEAHM N#Cc1ccc(CN2CCN(C(=O)CC[N-]S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000013109349 562984445 /nfs/dbraw/zinc/98/44/45/562984445.db2.gz JRTUUAYNFWKVJF-UHFFFAOYSA-N -1 3 448.495 1.849 50 30 IDEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000017224499 569176163 /nfs/dbraw/zinc/17/61/63/569176163.db2.gz BADFQZAHDMUVIA-CQSZACIVSA-N -1 3 439.468 1.988 50 30 IDEAHM O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000009580971 556719152 /nfs/dbraw/zinc/71/91/52/556719152.db2.gz DSZOWGKWPWDCCU-UHFFFAOYSA-N -1 3 431.430 1.384 50 30 IDEAHM N=C(N)NN=Cc1cc(I)c([O-])c(I)c1 ZINC000098087430 557233588 /nfs/dbraw/zinc/23/35/88/557233588.db2.gz CWBIAMJDVMDYQH-DXNYSGJVSA-N -1 3 429.987 1.418 50 30 IDEAHM COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000014245261 557327761 /nfs/dbraw/zinc/32/77/61/557327761.db2.gz 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