smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)C(=O)[N-]C1=S ZINC000002493640 209857815 /nfs/dbraw/zinc/85/78/15/209857815.db2.gz ARMAXEAARDLSGP-DHZHZOJOSA-N -1 1 332.381 1.517 50 30 EDEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(O)cc1)CC(=O)N2 ZINC000009357886 211073269 /nfs/dbraw/zinc/07/32/69/211073269.db2.gz QTCLXPSRKUDHPS-LLVKDONJSA-N -1 1 327.365 1.675 50 30 EDEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000040116158 441620177 /nfs/dbraw/zinc/62/01/77/441620177.db2.gz QHHVNDXYMYZIRA-UHFFFAOYSA-N -1 1 334.419 1.083 50 30 EDEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000040116158 441620183 /nfs/dbraw/zinc/62/01/83/441620183.db2.gz QHHVNDXYMYZIRA-UHFFFAOYSA-N -1 1 334.419 1.083 50 30 EDEAMM CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)c2c(F)ccc([O-])c2F)O1 ZINC000330903061 445188529 /nfs/dbraw/zinc/18/85/29/445188529.db2.gz YBYAZGBMBLXAHL-KCJUWKMLSA-N -1 1 328.315 1.611 50 30 EDEAMM Cc1c([N-]S(=O)(=O)c2ccc(C#N)cc2)cccc1-n1cnnn1 ZINC000012583179 441136887 /nfs/dbraw/zinc/13/68/87/441136887.db2.gz SYYKWESCRZTYGR-UHFFFAOYSA-N -1 1 340.368 1.643 50 30 EDEAMM C/C(=N/N=C1/NC(=O)C(CC(=O)[O-])S1)[C@@H]1COc2ccccc2O1 ZINC000013942845 201921454 /nfs/dbraw/zinc/92/14/54/201921454.db2.gz TYGWYOQVTYWECS-FVSOXJBHSA-N -1 1 349.368 1.265 50 30 EDEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)c(O)c1)CC(=O)N2 ZINC000021784035 212249103 /nfs/dbraw/zinc/24/91/03/212249103.db2.gz XSSROIBLNCANNT-VIFPVBQESA-N -1 1 343.364 1.793 50 30 EDEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000040116156 202171657 /nfs/dbraw/zinc/17/16/57/202171657.db2.gz SUEGYFCYGQZEOS-UHFFFAOYSA-N -1 1 327.362 1.124 50 30 EDEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000040116156 202171659 /nfs/dbraw/zinc/17/16/59/202171659.db2.gz SUEGYFCYGQZEOS-UHFFFAOYSA-N -1 1 327.362 1.124 50 30 EDEAMM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1snnc1C)C2 ZINC000067673025 202222688 /nfs/dbraw/zinc/22/26/88/202222688.db2.gz DGDCJRKARJBRJT-LLVKDONJSA-N -1 1 347.444 1.917 50 30 EDEAMM C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC)n[n-]1 ZINC000021096490 212206323 /nfs/dbraw/zinc/20/63/23/212206323.db2.gz IHBLCTSENKFJPR-UHFFFAOYSA-N -1 1 335.385 1.968 50 30 EDEAMM C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC)[n-]n1 ZINC000021096490 212206327 /nfs/dbraw/zinc/20/63/27/212206327.db2.gz IHBLCTSENKFJPR-UHFFFAOYSA-N -1 1 335.385 1.968 50 30 EDEAMM C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc2c(c1)OCO2 ZINC000004351512 440917504 /nfs/dbraw/zinc/91/75/04/440917504.db2.gz CHTKPFXGYPBQOX-PFJSLNBISA-N -1 1 335.341 1.202 50 30 EDEAMM Cc1[n-]c(=O)c(C#N)cc1-c1ncnn1-c1ccc2c(c1)OCCO2 ZINC000091848974 441747008 /nfs/dbraw/zinc/74/70/08/441747008.db2.gz SEKKAKVDWPVKIX-UHFFFAOYSA-N -1 1 335.323 1.574 50 30 EDEAMM O=C(/C=C/C#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1)NO ZINC000003826235 210077440 /nfs/dbraw/zinc/07/74/40/210077440.db2.gz QRPSQQUYPMFERG-LFYBBSHMSA-N -1 1 342.376 1.901 50 30 in-vitro EDEAMM C=CCn1c(SCC(=O)NC(C)(C)C)nc([O-])c(CC)c1=O ZINC000001406662 440843924 /nfs/dbraw/zinc/84/39/24/440843924.db2.gz AGKDDLQMZVABOA-UHFFFAOYSA-N -1 1 325.434 1.704 50 30 EDEAMM N#CCCN(C(=O)CSc1nc(N)cc(=O)[n-]1)c1ccc(F)cc1 ZINC000013930275 526450102 /nfs/dbraw/zinc/45/01/02/526450102.db2.gz RWOVNPRRIRZERT-UHFFFAOYSA-N -1 1 347.375 1.530 50 30 EDEAMM N#Cc1ccc(OCC(=O)OCC(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000005990444 440976300 /nfs/dbraw/zinc/97/63/00/440976300.db2.gz HPBSSCMOPBOEKB-UHFFFAOYSA-N -1 1 338.319 1.437 50 30 EDEAMM CC(=O)Nc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000004350598 440917462 /nfs/dbraw/zinc/91/74/62/440917462.db2.gz COLPLCMHWIHTJE-BXRZMRDGSA-N -1 1 334.357 1.041 50 30 EDEAMM COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)ccc1OCC#N ZINC000003355282 521937054 /nfs/dbraw/zinc/93/70/54/521937054.db2.gz OWHOSFWLMWMNKZ-RCFWFJCLSA-N -1 1 341.319 1.826 50 30 EDEAMM CCOC(=O)C(C#N)=N[N-]c1[nH]cnc1C(=O)NC1CCCCC1 ZINC000004635229 210234736 /nfs/dbraw/zinc/23/47/36/210234736.db2.gz XGLSHVGQPRVQNB-RGVLZGJSSA-N -1 1 332.364 1.327 50 30 EDEAMM CNc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1[N+](=O)[O-] ZINC000023425039 212376677 /nfs/dbraw/zinc/37/66/77/212376677.db2.gz CPFZIGVSIDMPFP-CSPWOOARSA-N -1 1 330.296 1.865 50 30 EDEAMM COc1cccc2c([C@@H](C(=O)[O-])N3CCN(CCC#N)CC3)c[nH]c21 ZINC000020721114 212164192 /nfs/dbraw/zinc/16/41/92/212164192.db2.gz DUSPIWIRJHHZLF-KRWDZBQOSA-N -1 1 342.399 1.833 50 30 EDEAMM COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc2c1OCCO2 ZINC000105640389 441261375 /nfs/dbraw/zinc/26/13/75/441261375.db2.gz MGURTFOWHSNIJZ-MJSXRHKHSA-N -1 1 344.319 1.695 50 30 EDEAMM N#Cc1cn(CCCN2CCN(c3ccccc3)CC2)c(=O)[n-]c1=O ZINC000048229384 441275323 /nfs/dbraw/zinc/27/53/23/441275323.db2.gz CPGAUYYBCRANQG-UHFFFAOYSA-N -1 1 339.399 1.033 50 30 EDEAMM O=C(Cn1cnc2ccccc2c1=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000026255365 441372069 /nfs/dbraw/zinc/37/20/69/441372069.db2.gz SLECGYBPWANYRJ-UHFFFAOYSA-N -1 1 338.249 1.822 50 30 EDEAMM O=C(c1ccccc1)N1CC(=O)N([O-])[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004147847 210132970 /nfs/dbraw/zinc/13/29/70/210132970.db2.gz ILVVYYGSAFMSCN-HNNXBMFYSA-N -1 1 327.296 1.967 50 30 EDEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1OC)CC(=O)N2 ZINC000004944306 210333678 /nfs/dbraw/zinc/33/36/78/210333678.db2.gz IEHWUNXTIMAELR-NSHDSACASA-N -1 1 341.392 1.978 50 30 EDEAMM CCOC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)Nc1ccccc1C ZINC000005488822 440956980 /nfs/dbraw/zinc/95/69/80/440956980.db2.gz XXMBRDXDJGOFAX-CIAFOILYSA-N -1 1 340.343 1.825 50 30 EDEAMM C=CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C(=O)[N-]C1=S ZINC000015012435 441193335 /nfs/dbraw/zinc/19/33/35/441193335.db2.gz MCLQJYLMEVBKEC-XFXZXTDPSA-N -1 1 330.365 1.286 50 30 EDEAMM O=C1c2ccccc2S(=O)(=O)[N-]/C1=C\c1ccc2c(c1)OCO2 ZINC000009421784 280332218 /nfs/dbraw/zinc/33/22/18/280332218.db2.gz WDDZTUPGPZYTBD-GHXNOFRVSA-N -1 1 329.333 1.931 50 30 EDEAMM CN1C(C([O-])=Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O ZINC000012466469 277005184 /nfs/dbraw/zinc/00/51/84/277005184.db2.gz LDJVNWFKNMYYNT-SQFISAMPSA-N -1 1 331.353 1.738 50 30 in-vitro EDEAMM CCCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000005738374 440967120 /nfs/dbraw/zinc/96/71/20/440967120.db2.gz DWKGYZQXZUGGDM-GFQQVXNGSA-N -1 1 335.385 1.872 50 30 EDEAMM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000025694779 441353119 /nfs/dbraw/zinc/35/31/19/441353119.db2.gz VSJAQIWGTYXVPN-UHFFFAOYSA-N -1 1 329.337 1.690 50 30 EDEAMM Cc1ccc(N(CCC#N)C(=O)CSc2nc(N)cc(=O)[n-]2)cc1 ZINC000012533574 524898571 /nfs/dbraw/zinc/89/85/71/524898571.db2.gz IYGDYCPSSWJAHR-UHFFFAOYSA-N -1 1 343.412 1.700 50 30 EDEAMM C=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)C(=O)[N-]C1=S ZINC000015012428 441193428 /nfs/dbraw/zinc/19/34/28/441193428.db2.gz XEBNRRWYMSQDBQ-XFXZXTDPSA-N -1 1 332.381 1.517 50 30 EDEAMM Cc1[nH][n-]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012413087 211373444 /nfs/dbraw/zinc/37/34/44/211373444.db2.gz NYBMUKIVQCIDID-UHFFFAOYSA-N -1 1 349.416 1.135 50 30 EDEAMM COC(=O)C(OC)(OC)[C@H](c1ccc(OC)cc1)C(C#N)C(=O)[O-] ZINC000004568210 440923107 /nfs/dbraw/zinc/92/31/07/440923107.db2.gz HGKSIAYIAGUPIA-CHWSQXEVSA-N -1 1 337.328 1.165 50 30 EDEAMM O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)Nc1ccccn1 ZINC000008436784 441093213 /nfs/dbraw/zinc/09/32/13/441093213.db2.gz IWMPZMHUGJGGRF-LZYBPNLTSA-N -1 1 343.372 1.970 50 30 EDEAMM C=CCN1C(=O)/C(=C\c2ccc(O)c(OCC)c2)C(=O)[N-]C1=S ZINC000015013945 441193274 /nfs/dbraw/zinc/19/32/74/441193274.db2.gz ISKIRDJOLXPJMH-FLIBITNWSA-N -1 1 332.381 1.604 50 30 EDEAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000040116175 520554677 /nfs/dbraw/zinc/55/46/77/520554677.db2.gz JARLZBOWIFCJLV-UHFFFAOYSA-N -1 1 339.417 1.588 50 30 EDEAMM CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000040116175 520554683 /nfs/dbraw/zinc/55/46/83/520554683.db2.gz JARLZBOWIFCJLV-UHFFFAOYSA-N -1 1 339.417 1.588 50 30 EDEAMM COC(=O)c1ccc(/C=C2\[N-]S(=O)(=O)c3ccccc3C2=O)cc1 ZINC000008992116 441101513 /nfs/dbraw/zinc/10/15/13/441101513.db2.gz JEWYOGSPNALWAQ-UVTDQMKNSA-N -1 1 343.360 1.989 50 30 EDEAMM CCn1cc(C=Nn2cc([O-])c(-c3nc(C)cs3)c2N)c(C)n1 ZINC000013733767 441166280 /nfs/dbraw/zinc/16/62/80/441166280.db2.gz CSBZQQDAOABABF-YAXRCOADSA-N -1 1 330.417 1.522 50 30 EDEAMM CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1c(F)ccc([O-])c1F ZINC000330902266 445187964 /nfs/dbraw/zinc/18/79/64/445187964.db2.gz XJRNYHNHRDCBSW-WPRPVWTQSA-N -1 1 348.371 1.693 50 30 EDEAMM O=c1[nH]cnc2nc(NN=Cc3ccc(Br)cc3)[n-]c21 ZINC000004947018 440931760 /nfs/dbraw/zinc/93/17/60/440931760.db2.gz MURQUHBOWPKWQS-UHFFFAOYSA-N -1 1 333.149 1.855 50 30 EDEAMM COc1ccc(-c2ccc(CN=Nc3nn[n-]n3)o2)c([N+](=O)[O-])c1 ZINC000004150956 523127090 /nfs/dbraw/zinc/12/70/90/523127090.db2.gz LXXMUDAOXJBWQW-VGOFMYFVSA-N -1 1 329.276 1.823 50 30 EDEAMM COC(=O)C[C@@H](c1ccnn1C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000218167334 536313373 /nfs/dbraw/zinc/31/33/73/536313373.db2.gz XKVMQGBBYPEGPU-LBPRGKRZSA-N -1 1 340.335 1.958 50 30 EDEAMM COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)n1 ZINC000004108493 210122680 /nfs/dbraw/zinc/12/26/80/210122680.db2.gz OHQPZBALFAOZNX-UHFFFAOYSA-N -1 1 337.361 1.212 50 30 EDEAMM COc1nc(C)nc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)n1 ZINC000004108493 210122683 /nfs/dbraw/zinc/12/26/83/210122683.db2.gz OHQPZBALFAOZNX-UHFFFAOYSA-N -1 1 337.361 1.212 50 30 EDEAMM COc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 ZINC000004999507 210355265 /nfs/dbraw/zinc/35/52/65/210355265.db2.gz AHCFAOYXGFJVGO-VIFPVBQESA-N -1 1 330.369 1.769 50 30 EDEAMM CCOc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000000984857 440835633 /nfs/dbraw/zinc/83/56/33/440835633.db2.gz HGHCZAAUZKUWFF-UDPFGDFPSA-N -1 1 335.385 1.872 50 30 EDEAMM C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O ZINC000013571189 441160781 /nfs/dbraw/zinc/16/07/81/441160781.db2.gz NKFDRYHNKCJHRL-AATRIKPKSA-N -1 1 345.311 1.997 50 30 EDEAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)cc2n(C)c1=O ZINC000050530721 214058488 /nfs/dbraw/zinc/05/84/88/214058488.db2.gz OPXQMJXCGUGWHZ-UHFFFAOYSA-N -1 1 342.380 1.549 50 30 EDEAMM O=C([O-])CC1S/C(=N/N=C/c2cc(Cl)ccc2O)NC1=O ZINC000004351466 210178045 /nfs/dbraw/zinc/17/80/45/210178045.db2.gz ZTMGGBGYGUODLF-QFKBZZQOSA-N -1 1 327.749 1.442 50 30 EDEAMM COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1Cl ZINC000006645455 441002852 /nfs/dbraw/zinc/00/28/52/441002852.db2.gz RCCVHLXGDZTRFP-JFEKIERCSA-N -1 1 341.776 1.745 50 30 EDEAMM COc1cc(/C=C2\[N-]S(=O)(=O)c3ccccc3C2=O)ccc1O ZINC000009421810 441105189 /nfs/dbraw/zinc/10/51/89/441105189.db2.gz ZOJZUSQFTGNIOP-WQLSENKSSA-N -1 1 331.349 1.917 50 30 EDEAMM COC(=O)C[C@H](c1ccnn1C)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000218167428 241301295 /nfs/dbraw/zinc/30/12/95/241301295.db2.gz XKVMQGBBYPEGPU-GFCCVEGCSA-N -1 1 340.335 1.958 50 30 EDEAMM C#CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC ZINC000009010330 211032098 /nfs/dbraw/zinc/03/20/98/211032098.db2.gz WZFYHGMWWXSHLE-FNORWQNLSA-N -1 1 343.295 1.575 50 30 EDEAMM Cn1c2cc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)ccc2oc1=O ZINC000006670469 441005482 /nfs/dbraw/zinc/00/54/82/441005482.db2.gz QDPDUCPFLLRQDW-UHFFFAOYSA-N -1 1 343.364 1.998 50 30 EDEAMM C/C(=N/N=C1/NC(=O)C(CC(=O)[O-])S1)[C@@H]1COc2ccccc2O1 ZINC000009425699 211082766 /nfs/dbraw/zinc/08/27/66/211082766.db2.gz TYGWYOQVTYWECS-YQVOISPYSA-N -1 1 349.368 1.265 50 30 EDEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)cc1)CC(=O)N2 ZINC000009357891 211074031 /nfs/dbraw/zinc/07/40/31/211074031.db2.gz QTCLXPSRKUDHPS-NSHDSACASA-N -1 1 327.365 1.675 50 30 EDEAMM CC[C@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1ccccc1C#N ZINC000018101990 441247860 /nfs/dbraw/zinc/24/78/60/441247860.db2.gz UWZDPNQYSIIYKZ-NSHDSACASA-N -1 1 329.385 1.733 50 30 EDEAMM C=CCn1c([C@H](CO)NC(=O)c2ccc(OC)cc2)n[n-]c1=S ZINC000004520755 210213193 /nfs/dbraw/zinc/21/31/93/210213193.db2.gz VZJASTJGGWEBHT-LBPRGKRZSA-N -1 1 334.401 1.599 50 30 EDEAMM CC(=O)Nc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000004351520 210177475 /nfs/dbraw/zinc/17/74/75/210177475.db2.gz IQPDIAZSTOJVFQ-MEBUONCMSA-N -1 1 348.384 1.431 50 30 EDEAMM 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