smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O)c(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1 ZINC000005961198 181301395 /nfs/dbraw/zinc/30/13/95/181301395.db2.gz IMSCPYTUXMQKMQ-ZROIWOOFSA-N 0 1 312.300 2.301 40 10 DECBMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000000447519 401698264 /nfs/dbraw/zinc/69/82/64/401698264.db2.gz MOVDKJOHPSYMSP-MHWRWJLKSA-N 0 1 324.384 2.340 40 10 DECBMN CN(C)c1ccc2c(c1)CN(C(=O)c1cnc[nH]1)[C@H]2c1cnco1 ZINC000096086994 402057492 /nfs/dbraw/zinc/05/74/92/402057492.db2.gz PYNDPSHPGVKAOG-MRXNPFEDSA-N 0 1 323.356 2.209 40 10 DECBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(CC)C2=O)cc1 ZINC000005947729 181300211 /nfs/dbraw/zinc/30/02/11/181300211.db2.gz PCGOTLAIXVTCIV-SDNWHVSQSA-N 0 1 315.373 2.015 40 10 DECBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)o1 ZINC000033438728 401890693 /nfs/dbraw/zinc/89/06/93/401890693.db2.gz UHFILINHYQNIPS-QINSGFPZSA-N 0 1 323.352 2.341 40 10 DECBMN Cc1ccccc1N1C(=O)/C(=C/c2ccoc2)C(=O)NC1=S ZINC000409241990 534821259 /nfs/dbraw/zinc/82/12/59/534821259.db2.gz PNTLJRRHFNYXBS-XYOKQWHBSA-N 0 1 312.350 2.419 40 10 DECBMN COc1cccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1 ZINC000409060420 227248847 /nfs/dbraw/zinc/24/88/47/227248847.db2.gz ZUSYRTBJMARKAJ-NVNXTCNLSA-N 0 1 311.341 2.283 40 10 DECBMN CCCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O ZINC000408800248 528730757 /nfs/dbraw/zinc/73/07/57/528730757.db2.gz LCGAOXGVOZSESQ-UHFFFAOYSA-N 0 1 324.336 2.378 40 10 DECBMN C[C@@H](NN)c1cc(Br)cc(Br)c1O ZINC000199536016 563515393 /nfs/dbraw/zinc/51/53/93/563515393.db2.gz RBPKKZYEEJHBPV-SCSAIBSYSA-N 0 1 309.989 2.442 40 10 DECBMN COc1ccc(N2CCN[C@@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000257214728 402703760 /nfs/dbraw/zinc/70/37/60/402703760.db2.gz CNFDZPLYGSKASJ-QGZVFWFLSA-N 0 1 311.385 2.112 40 10 DECBMN CCOc1cc([C@@H]2NCCc3cc(O)c(O)cc32)ccc1O ZINC000019691261 279948401 /nfs/dbraw/zinc/94/84/01/279948401.db2.gz YKLRGISFHBOWHB-KRWDZBQOSA-N 0 1 301.342 2.437 40 10 DECBMN Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000083319147 401901161 /nfs/dbraw/zinc/90/11/61/401901161.db2.gz QZAQNPUAIWDXIZ-NTEUORMPSA-N 0 1 310.309 2.250 40 10 DECBMN O=C1NC(=O)C(=Cc2ccccc2Cc2cccc(F)c2)C(=O)N1 ZINC000408875671 534784298 /nfs/dbraw/zinc/78/42/98/534784298.db2.gz LDVHUCPRSIIJBE-UHFFFAOYSA-N 0 1 324.311 2.166 40 10 DECBMN O=C1NC(=O)C(=Cc2ccccc2OCc2ccccc2)C(=O)N1 ZINC000059514535 402104301 /nfs/dbraw/zinc/10/43/01/402104301.db2.gz GEPFYWDDNSFESR-UHFFFAOYSA-N 0 1 322.320 2.015 40 10 DECBMN CC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000409409929 527117871 /nfs/dbraw/zinc/11/78/71/527117871.db2.gz XVUSGHGJUKRNEX-WJDWOHSUSA-N 0 1 322.320 2.073 40 10 DECBMN COc1ccccc1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000004992963 181186659 /nfs/dbraw/zinc/18/66/59/181186659.db2.gz SWTPRIPVXZPABC-JLHYYAGUSA-N 0 1 314.341 2.100 40 10 DECBMN N#[N+]C=C([O-])CNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000096330817 534974521 /nfs/dbraw/zinc/97/45/21/534974521.db2.gz DLDGJOVHMQKZMI-UHFFFAOYSA-N 0 1 321.336 2.395 40 10 DECBMN O=C1NC(=O)C(=Cc2ccccc2Oc2ccccc2)C(=O)N1 ZINC000005604131 181263160 /nfs/dbraw/zinc/26/31/60/181263160.db2.gz PXWGIYQKTWHIHT-UHFFFAOYSA-N 0 1 308.293 2.228 40 10 DECBMN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1C ZINC000059639459 402104230 /nfs/dbraw/zinc/10/42/30/402104230.db2.gz BKBSDPFVUBHQKY-UHFFFAOYSA-N 0 1 310.309 2.313 40 10 DECBMN O=C1NC(=O)C(=Cc2ccccc2Cc2ccccc2F)C(=O)N1 ZINC000408868101 534784965 /nfs/dbraw/zinc/78/49/65/534784965.db2.gz MKXUKRHFNGOSRP-UHFFFAOYSA-N 0 1 324.311 2.166 40 10 DECBMN CC(=O)Oc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000033856704 354160275 /nfs/dbraw/zinc/16/02/75/354160275.db2.gz BFQIQYZSPSCYRV-WJDWOHSUSA-N 0 1 322.320 2.073 40 10 DECBMN C#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000034713524 354162004 /nfs/dbraw/zinc/16/20/04/354162004.db2.gz IWEVEMNNNUNBLK-LGMDPLHJSA-N 0 1 318.332 2.160 40 10 DECBMN O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1ccco1 ZINC000409018216 284865844 /nfs/dbraw/zinc/86/58/44/284865844.db2.gz RGHAOCIOOBAATD-XYOKQWHBSA-N 0 1 316.313 2.250 40 10 DECBMN CC[N@@H+](Cc1cc(Br)ccc1O)[C@H](C)C(=O)[O-] ZINC000236919900 521285952 /nfs/dbraw/zinc/28/59/52/521285952.db2.gz SOXZUBGIGZLBPY-MRVPVSSYSA-N 0 1 302.168 2.450 40 10 DECBMN N#CCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000033806875 354159693 /nfs/dbraw/zinc/15/96/93/354159693.db2.gz WZYHRVMKPSMUKC-QINSGFPZSA-N 0 1 319.320 2.050 40 10 DECBMN Cc1cc2c(cc1/C=C1/C(=O)NN(c3ccccc3)C1=O)OCO2 ZINC000033783407 354160251 /nfs/dbraw/zinc/16/02/51/354160251.db2.gz OXUVTSVXDUIWIU-ZSOIEALJSA-N 0 1 322.320 2.185 40 10 DECBMN N#CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000035128888 354163251 /nfs/dbraw/zinc/16/32/51/354163251.db2.gz JYZCYZGOVLTYHQ-VBKFSLOCSA-N 0 1 319.320 2.050 40 10 DECBMN CCCCCCOc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000408888054 528149059 /nfs/dbraw/zinc/14/90/59/528149059.db2.gz WDQQIMHDFIIVGH-UHFFFAOYSA-N 0 1 316.357 2.395 40 10 DECBMN CN(C)c1ccc2c(c1)CN(C(=O)c1cnc[nH]1)[C@@H]2c1cnco1 ZINC000096086993 402057810 /nfs/dbraw/zinc/05/78/10/402057810.db2.gz PYNDPSHPGVKAOG-INIZCTEOSA-N 0 1 323.356 2.209 40 10 DECBMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(O)cc3O)C2=O)cc1C ZINC000059475175 402104405 /nfs/dbraw/zinc/10/44/05/402104405.db2.gz KXRLRZFUFASHIV-OVCLIPMQSA-N 0 1 324.336 2.176 40 10 DECBMN COc1ccc(NC(C)=C2C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000104230691 402201517 /nfs/dbraw/zinc/20/15/17/402201517.db2.gz LSKTVVUHSWMSMK-VBKFSLOCSA-N 0 1 323.352 2.459 40 10 DECBMN C[C@H](NN)c1cc(Br)cc(Br)c1O ZINC000199536003 563515339 /nfs/dbraw/zinc/51/53/39/563515339.db2.gz RBPKKZYEEJHBPV-BYPYZUCNSA-N 0 1 309.989 2.442 40 10 DECBMN CC(=O)Oc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000107853762 355729452 /nfs/dbraw/zinc/72/94/52/355729452.db2.gz UVABTWJKRMPWSJ-PTNGSMBKSA-N 0 1 322.320 2.073 40 10 DECBMN CN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1 ZINC000000056410 401687693 /nfs/dbraw/zinc/68/76/93/401687693.db2.gz VHRSWCTVFBWHKE-ZDUSSCGKSA-N 0 1 301.342 2.281 40 10 in-vitro DECBMN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(C)CC1 ZINC000013372526 401799499 /nfs/dbraw/zinc/79/94/99/401799499.db2.gz WOJACCQMFCJQGY-PTNGSMBKSA-N 0 1 318.808 2.194 40 10 DECBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000409400177 534790247 /nfs/dbraw/zinc/79/02/47/534790247.db2.gz PWBRMMRYNDALBQ-RAXLEYEMSA-N 0 1 309.281 2.056 40 10 DECBMN COc1cccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c1 ZINC000004992969 401727985 /nfs/dbraw/zinc/72/79/85/401727985.db2.gz BGNSBICKGDMBLK-GXDHUFHOSA-N 0 1 314.341 2.100 40 10 DECBMN COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000004992961 401728009 /nfs/dbraw/zinc/72/80/09/401728009.db2.gz HXMNESRWCWOUHE-GXDHUFHOSA-N 0 1 314.341 2.100 40 10 DECBMN COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(OC)c1 ZINC000000437268 401698392 /nfs/dbraw/zinc/69/83/92/401698392.db2.gz PBMKCAWMIBFDTC-XNTDXEJSSA-N 0 1 324.336 2.165 40 10 DECBMN CN1CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1 ZINC000000056408 401687634 /nfs/dbraw/zinc/68/76/34/401687634.db2.gz VHRSWCTVFBWHKE-CYBMUJFWSA-N 0 1 301.342 2.281 40 10 in-vitro DECBMN N#CCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000033758516 354159943 /nfs/dbraw/zinc/15/99/43/354159943.db2.gz RHYLPQJFTSGUIH-VBKFSLOCSA-N 0 1 319.320 2.050 40 10 DECBMN Cc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000409372208 227250847 /nfs/dbraw/zinc/25/08/47/227250847.db2.gz JLPNIAZNPPURTB-NTEUORMPSA-N 0 1 310.309 2.250 40 10 DECBMN Cc1ccc(N2C(=O)/C(=C/c3ccncc3)C(=O)NC2=S)cc1 ZINC000408820073 278816695 /nfs/dbraw/zinc/81/66/95/278816695.db2.gz SYNRNMDEZNOTQC-GXDHUFHOSA-N 0 1 323.377 2.221 40 10 DECBMN C#CCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000107793096 355729516 /nfs/dbraw/zinc/72/95/16/355729516.db2.gz DDGPBYXEVSYPAC-SSZFMOIBSA-N 0 1 318.332 2.160 40 10 DECBMN CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c3ccccc23)C1=O ZINC000000555367 401701285 /nfs/dbraw/zinc/70/12/85/401701285.db2.gz KWANANVPMBQEBU-GXDHUFHOSA-N 0 1 324.336 2.330 40 10 DECBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)NN=C1C ZINC000005276852 181225576 /nfs/dbraw/zinc/22/55/76/181225576.db2.gz FLQKROPFSXNURY-KPKJPENVSA-N 0 1 316.748 2.429 40 10 DECBMN N#[N+]C=C([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000080881200 534974152 /nfs/dbraw/zinc/97/41/52/534974152.db2.gz WLGLEWHRLFWXLX-INIZCTEOSA-N 0 1 323.352 2.394 40 10 DECBMN CN1C(=O)c2ccccc2O[C@H]2CN(Cc3ccccc3O)C[C@H]21 ZINC000514288942 257216291 /nfs/dbraw/zinc/21/62/91/257216291.db2.gz DKYBICQLIUXAFP-QAPCUYQASA-N 0 1 324.380 2.110 40 10 biogenic,in-vitro DECBMN Cc1cccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000409371002 534574698 /nfs/dbraw/zinc/57/46/98/534574698.db2.gz CGKRZHSHAJDKGQ-NTEUORMPSA-N 0 1 310.309 2.250 40 10 DECBMN O=C1NC(=O)C(=Cc2ccc(Cc3cccc(F)c3)cc2)C(=O)N1 ZINC000408873198 534783968 /nfs/dbraw/zinc/78/39/68/534783968.db2.gz OIRFZZDEPXTGDL-UHFFFAOYSA-N 0 1 324.311 2.166 40 10 DECBMN O=C1C(=CNc2nnc[nH]2)SC(=S)N1c1ccccc1 ZINC000618255346 422523947 /nfs/dbraw/zinc/52/39/47/422523947.db2.gz YOCFXYWZZGSXLZ-TWGQIWQCSA-N 0 1 303.372 2.123 40 10 DECBMN Cc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)o1 ZINC000033385767 280754153 /nfs/dbraw/zinc/75/41/53/280754153.db2.gz PWEZDEWIFUSBBL-UKTHLTGXSA-N 0 1 302.330 2.383 40 10 DECBMN CCCCNC=C1C(=O)NC(=S)N(c2ccccc2C)C1=O ZINC000100962683 402143338 /nfs/dbraw/zinc/14/33/38/402143338.db2.gz PCMOUIWKTBZCCB-ZRDIBKRKSA-N 0 1 317.414 2.016 40 10 DECBMN COc1ccc(N2CCN[C@H](C(=O)Nc3ccccc3)C2)cc1 ZINC000257214727 402703916 /nfs/dbraw/zinc/70/39/16/402703916.db2.gz CNFDZPLYGSKASJ-KRWDZBQOSA-N 0 1 311.385 2.112 40 10 DECBMN Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)s1 ZINC000107775327 355728995 /nfs/dbraw/zinc/72/89/95/355728995.db2.gz ZEHFRWZDFMOIRP-KPKJPENVSA-N 0 1 316.338 2.312 40 10 DECBMN Nc1ccc(OCCN2CCN(Cc3ccccc3)CC2)cc1 ZINC000019731863 182138993 /nfs/dbraw/zinc/13/89/93/182138993.db2.gz GLFYKMFOANURLS-UHFFFAOYSA-N 0 1 311.429 2.465 40 10 DECBMN Cn1nc(CNCc2ccc(O)cc2O)cc1C(F)(F)F ZINC000256054620 402699985 /nfs/dbraw/zinc/69/99/85/402699985.db2.gz XAVHXBNMXKLMIP-UHFFFAOYSA-N 0 1 301.268 2.140 40 10 DECBMN CC[N@@H+](Cc1cc(Br)ccc1O)[C@@H](C)C(=O)[O-] ZINC000236919874 521285991 /nfs/dbraw/zinc/28/59/91/521285991.db2.gz SOXZUBGIGZLBPY-QMMMGPOBSA-N 0 1 302.168 2.450 40 10 DECBMN Cc1cc(CN(C)Cc2ccc(N3CCOCC3)c(F)c2)n[nH]1 ZINC000019658377 401822821 /nfs/dbraw/zinc/82/28/21/401822821.db2.gz ZBFQIEIRVGYGBG-UHFFFAOYSA-N 0 1 318.396 2.326 40 10 DECBMN O=C1NC(=O)C(=Cc2ccc(Oc3ccccc3)cc2)C(=O)N1 ZINC000005604124 181263062 /nfs/dbraw/zinc/26/30/62/181263062.db2.gz YNPOPDBTLJFFRF-UHFFFAOYSA-N 0 1 308.293 2.228 40 10 DECBMN CCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000408538720 528146489 /nfs/dbraw/zinc/14/64/89/528146489.db2.gz PRZQFVVVMLKKSY-UHFFFAOYSA-N 0 1 316.357 2.395 40 10 DECBMN COc1ccc(NC(C)=C2C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000017139882 182077125 /nfs/dbraw/zinc/07/71/25/182077125.db2.gz LSKTVVUHSWMSMK-FOWTUZBSSA-N 0 1 323.352 2.459 40 10 DECBMN Cc1cc(N2CCCC2)c(F)cc1C=C1C(=O)NC(=O)NC1=O ZINC000033632263 354159898 /nfs/dbraw/zinc/15/98/98/354159898.db2.gz HGQBAQYBUOEOEE-UHFFFAOYSA-N 0 1 317.320 2.324 40 10 DECBMN COc1cccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)c1O ZINC000000312716 401694698 /nfs/dbraw/zinc/69/46/98/401694698.db2.gz BPNUQQSCDCBEAN-GXDHUFHOSA-N 0 1 324.336 2.171 40 10 DECBMN CCOc1cc([C@H]2NCCc3cc(O)c(O)cc32)ccc1O ZINC000019691263 401823237 /nfs/dbraw/zinc/82/32/37/401823237.db2.gz YKLRGISFHBOWHB-QGZVFWFLSA-N 0 1 301.342 2.437 40 10 DECBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000409373783 284861142 /nfs/dbraw/zinc/86/11/42/284861142.db2.gz VLTMDJQRGCLUND-MDWZMJQESA-N 0 1 314.272 2.081 40 10 DECBMN Oc1ccc(CNCc2ccn(CC(F)(F)F)n2)c(O)c1 ZINC000256054756 402699863 /nfs/dbraw/zinc/69/98/63/402699863.db2.gz XPPVXZITBYLAMO-UHFFFAOYSA-N 0 1 301.268 2.146 40 10 DECBMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000000049817 275024581 /nfs/dbraw/zinc/02/45/81/275024581.db2.gz VYUIEWYCPNCSNZ-GXDHUFHOSA-N 0 1 309.281 2.056 40 10 DECBMN N#[N+]C=C([O-])[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000080881206 539380228 /nfs/dbraw/zinc/38/02/28/539380228.db2.gz WLGLEWHRLFWXLX-MRXNPFEDSA-N 0 1 323.352 2.394 40 10 DECBMN CCN1C(=O)NC(=O)/C(=C\c2c(OC)ccc3ccccc32)C1=O ZINC000000555359 401700946 /nfs/dbraw/zinc/70/09/46/401700946.db2.gz QDZHFHBXMNFVQQ-GXDHUFHOSA-N 0 1 324.336 2.330 40 10 DECBMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccccc1O ZINC000408883858 280281189 /nfs/dbraw/zinc/28/11/89/280281189.db2.gz WZGYXDAPBIKKGH-RAXLEYEMSA-N 0 1 324.361 2.224 40 10 DECBMN O=C1NC(=O)C(=Cc2ccc(Cc3ccccc3F)cc2)C(=O)N1 ZINC000408869144 534784835 /nfs/dbraw/zinc/78/48/35/534784835.db2.gz QYARQWFLIXBCHY-UHFFFAOYSA-N 0 1 324.311 2.166 40 10 DECBMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccc1C ZINC000409001397 403825527 /nfs/dbraw/zinc/82/55/27/403825527.db2.gz POUMDZHMNPYMTO-UHFFFAOYSA-N 0 1 323.352 2.152 40 10 DECBMN