smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](C#N)N2CCN(C(=O)Cn3cc(C(=O)[O-])[nH+]c3C)CC2)cc1 ZINC001599505624 997207249 /nfs/dbraw/zinc/20/72/49/997207249.db2.gz RSLZUAYMVUEFHR-GOSISDBHSA-N 0 2 397.435 1.307 20 30 GDEDLN C/N=C1\NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000007883203 530547955 /nfs/dbraw/zinc/54/79/55/530547955.db2.gz YYNUZJZPSAXCLS-SECBINFHSA-N 0 2 389.218 1.837 20 30 GDEDLN C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000007883203 530547958 /nfs/dbraw/zinc/54/79/58/530547958.db2.gz YYNUZJZPSAXCLS-SECBINFHSA-N 0 2 389.218 1.837 20 30 GDEDLN COc1cc(S(N)(=O)=O)ccc1NS(=O)(=O)c1ccc(C#N)c(C)c1 ZINC000435726810 531269124 /nfs/dbraw/zinc/26/91/24/531269124.db2.gz SIRKXCZGGKKZMX-UHFFFAOYSA-N 0 2 381.435 1.324 20 30 GDEDLN CNC(=O)C[C@@H]1S/C(=N\c2ccccc2Cl)N([C@@H](C)C(=O)NC)C1=O ZINC000291759314 531311475 /nfs/dbraw/zinc/31/14/75/531311475.db2.gz 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ZINC000427788723 532189502 /nfs/dbraw/zinc/18/95/02/532189502.db2.gz KQWRDNYJEYFXQJ-UHFFFAOYSA-N 0 2 399.479 1.569 20 30 GDEDLN CCCNc1ccc(C#N)cc1NS(=O)(=O)c1ccc(-c2nn[nH]n2)nc1 ZINC000821128515 599304075 /nfs/dbraw/zinc/30/40/75/599304075.db2.gz WEYSNJBEIUNXJK-UHFFFAOYSA-N 0 2 384.425 1.756 20 30 GDEDLN CC(C)N1CCO[C@@H](C[NH+]2CCN([C@H](C(=O)[O-])c3cccc(C#N)c3)CC2)C1 ZINC000826972056 601314383 /nfs/dbraw/zinc/31/43/83/601314383.db2.gz WIGALEOPZCGUIQ-PMACEKPBSA-N 0 2 386.496 1.411 20 30 GDEDLN C[C@]1(c2cccc(C#N)c2)NC(=O)N(C[N@@H+]2CCC[C@@H](CNC(=O)[O-])C2)C1=O ZINC000739074563 601910831 /nfs/dbraw/zinc/91/08/31/601910831.db2.gz WJZWSSQPCLXIJW-IFXJQAMLSA-N 0 2 385.424 1.262 20 30 GDEDLN C[C@]1(c2cccc(C#N)c2)NC(=O)N(C[N@H+]2CCC[C@@H](CNC(=O)[O-])C2)C1=O ZINC000739074563 601910834 /nfs/dbraw/zinc/91/08/34/601910834.db2.gz WJZWSSQPCLXIJW-IFXJQAMLSA-N 0 2 385.424 1.262 20 30 GDEDLN C[C@H](C(=O)N1CCN(C(=O)[O-])C[C@@H]1C#N)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000823668253 603600747 /nfs/dbraw/zinc/60/07/47/603600747.db2.gz CPNHFCIWBUYJIV-PBHICJAKSA-N 0 2 389.431 1.051 20 30 GDEDLN Cc1cc(C)cc(-n2ncc(C=Nn3c(C)cc(C)c(-c4nn[nH]n4)c3=O)n2)c1 ZINC000826264707 609276429 /nfs/dbraw/zinc/27/64/29/609276429.db2.gz XKZDSFXAKNCEGP-UHFFFAOYSA-N 0 2 389.423 1.725 20 30 GDEDLN CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(CC#N)ccn2)cc1C ZINC000564811311 650768595 /nfs/dbraw/zinc/76/85/95/650768595.db2.gz HJZRLAKDKBCNJX-UHFFFAOYSA-N 0 2 380.451 1.165 20 30 GDEDLN COc1ccc(CS(C)(=O)=O)cc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000589556220 652114773 /nfs/dbraw/zinc/11/47/73/652114773.db2.gz FXKJKISNFWOPIX-UHFFFAOYSA-N 0 2 381.435 1.307 20 30 GDEDLN CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2F)c1 ZINC000610056086 652867468 /nfs/dbraw/zinc/86/74/68/652867468.db2.gz HAZLNDXTSIKALA-UHFFFAOYSA-N 0 2 383.426 1.748 20 30 GDEDLN CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)cc1 ZINC000610056249 652867991 /nfs/dbraw/zinc/86/79/91/652867991.db2.gz LFLOBXKTUQULLY-UHFFFAOYSA-N 0 2 383.426 1.748 20 30 GDEDLN C=C[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cnn(CC)c2)cc1 ZINC000656103547 654003035 /nfs/dbraw/zinc/00/30/35/654003035.db2.gz VXBOUFOYBCXGEE-LBPRGKRZSA-N 0 2 384.483 1.557 20 30 GDEDLN CC(C)[C@H](OC(=O)CSc1[nH]c(=O)cc(C(F)(F)F)c1C#N)C(N)=O ZINC000725913421 654844839 /nfs/dbraw/zinc/84/48/39/654844839.db2.gz GCHHTMVDGVLSNN-NSHDSACASA-N 0 2 377.344 1.823 20 30 GDEDLN CNC(=O)C[C@@H]1S/C(=N\[C@H](C)c2cccs2)N(CCNC(C)=O)C1=O ZINC000726421223 654852169 /nfs/dbraw/zinc/85/21/69/654852169.db2.gz OPDMGYYHNWQYNG-VTUAJOSGSA-N 0 2 382.511 1.381 20 30 GDEDLN CNC(=O)CC1SC(=Nc2ccsc2)N([C@H](C)C(=O)NCCF)C1=O ZINC000799866020 654861736 /nfs/dbraw/zinc/86/17/36/654861736.db2.gz RFBGGRZCOJEKLP-KOLCDFICSA-N 0 2 386.474 1.290 20 30 GDEDLN CNC(=O)C[C@@H]1SC(=Nc2ccsc2)N([C@H](C)C(=O)NCCF)C1=O ZINC000799866020 654861746 /nfs/dbraw/zinc/86/17/46/654861746.db2.gz RFBGGRZCOJEKLP-KOLCDFICSA-N 0 2 386.474 1.290 20 30 GDEDLN N#Cc1ccc(OS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)cc1Cl ZINC000784056024 654877078 /nfs/dbraw/zinc/87/70/78/654877078.db2.gz KONMWGNAYAFCNG-UHFFFAOYSA-N 0 2 378.753 1.729 20 30 GDEDLN CNC(=O)CC1SC(=Nc2cccc(Cl)c2)N([C@H](C)C(=O)NC)C1=O ZINC000751923063 654911597 /nfs/dbraw/zinc/91/15/97/654911597.db2.gz RVLYQLCEUVHCAR-BXKDBHETSA-N 0 2 382.873 1.542 20 30 GDEDLN CNC(=O)C[C@H]1SC(=Nc2cccc(Cl)c2)N([C@H](C)C(=O)NC)C1=O ZINC000751923063 654911598 /nfs/dbraw/zinc/91/15/98/654911598.db2.gz RVLYQLCEUVHCAR-BXKDBHETSA-N 0 2 382.873 1.542 20 30 GDEDLN N#Cc1cc(Br)ccc1COC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000805448069 655038125 /nfs/dbraw/zinc/03/81/25/655038125.db2.gz IQKZDAYKGLNGPE-UHFFFAOYSA-N 0 2 388.181 1.449 20 30 GDEDLN Cc1nc(C[NH+]2CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC2)cs1 ZINC000805910618 655048535 /nfs/dbraw/zinc/04/85/35/655048535.db2.gz VPBNRNWPFIVNPO-UHFFFAOYSA-N 0 2 384.527 1.659 20 30 GDEDLN O=C(CC1SC(=Nc2ccsc2)N(CC(F)F)C1=O)NCCCO ZINC000839222911 655242029 /nfs/dbraw/zinc/24/20/29/655242029.db2.gz GMSPJKGASAVWQF-SNVBAGLBSA-N 0 2 377.438 1.833 20 30 GDEDLN O=C(C[C@H]1SC(=Nc2ccsc2)N(CC(F)F)C1=O)NCCCO ZINC000839222911 655242030 /nfs/dbraw/zinc/24/20/30/655242030.db2.gz GMSPJKGASAVWQF-SNVBAGLBSA-N 0 2 377.438 1.833 20 30 GDEDLN C#CCCCS(=O)(=O)Nc1cc(Br)ccc1S(N)(=O)=O ZINC000818279335 655371494 /nfs/dbraw/zinc/37/14/94/655371494.db2.gz NMVDJRAYOKZTBW-UHFFFAOYSA-N 0 2 381.273 1.252 20 30 GDEDLN C#CCN(C(=O)c1cc(Br)c(F)cc1O)[C@H]1CCS(=O)(=O)C1 ZINC000822701877 655449651 /nfs/dbraw/zinc/44/96/51/655449651.db2.gz IJDGFJOOUJMBCH-VIFPVBQESA-N 0 2 390.230 1.556 20 30 GDEDLN C#C[C@H](C)N(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2c[nH]nc2C)cc1 ZINC000848553034 655496626 /nfs/dbraw/zinc/49/66/26/655496626.db2.gz HQTGIWNKYBVMMX-NSHDSACASA-N 0 2 382.467 1.161 20 30 GDEDLN C#CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2c[nH]nc2C)cc1 ZINC000848941650 655502968 /nfs/dbraw/zinc/50/29/68/655502968.db2.gz XQZOAZGNSXQBDG-UHFFFAOYSA-N 0 2 382.467 1.163 20 30 GDEDLN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1nc(CC)cs1 ZINC000848959238 655507193 /nfs/dbraw/zinc/50/71/93/655507193.db2.gz 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C=CCn1c(N2CCC(CCC(=O)[O-])CC2)nnc1[C@@]1(C)C[C@@H](O)C[N@@H+]1C ZINC001588904100 984526491 /nfs/dbraw/zinc/52/64/91/984526491.db2.gz HLVGMENUSHPSBR-DNVCBOLYSA-N 0 2 377.489 1.457 20 30 GDEDLN C[C@@H](C(=O)N(CCC#N)c1ccc(F)cc1)[N@@H+]1CC[C@]2(CC(C(=O)[O-])=NO2)C1 ZINC001589341426 986250774 /nfs/dbraw/zinc/25/07/74/986250774.db2.gz AJBZBTANLKGKKD-DJJJIMSYSA-N 0 2 388.399 1.766 20 30 GDEDLN C[C@@H](C(=O)N(CCC#N)c1ccc(F)cc1)[N@H+]1CC[C@]2(CC(C(=O)[O-])=NO2)C1 ZINC001589341426 986250785 /nfs/dbraw/zinc/25/07/85/986250785.db2.gz AJBZBTANLKGKKD-DJJJIMSYSA-N 0 2 388.399 1.766 20 30 GDEDLN CC(C)(C)OC(=O)C[N@H+](CCC(=O)[O-])C[C@@H](O)COc1ccccc1C#N ZINC001589882754 988557354 /nfs/dbraw/zinc/55/73/54/988557354.db2.gz IMGWHAIKGMCFRP-OAHLLOKOSA-N 0 2 378.425 1.416 20 30 GDEDLN CC(C)(C)OC(=O)C[N@@H+](CCC(=O)[O-])C[C@@H](O)COc1ccccc1C#N ZINC001589882754 988557363 /nfs/dbraw/zinc/55/73/63/988557363.db2.gz IMGWHAIKGMCFRP-OAHLLOKOSA-N 0 2 378.425 1.416 20 30 GDEDLN N#Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)cs2)ccc1Cl ZINC000066248749 530759680 /nfs/dbraw/zinc/75/96/80/530759680.db2.gz BJOQOSCLIQCORS-UHFFFAOYSA-N 0 2 398.897 2.301 20 30 GDEDLN C=CCN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2cnn(CC)c2)cc1 ZINC000066581342 530763913 /nfs/dbraw/zinc/76/39/13/530763913.db2.gz WJMNIOSVUKMTMP-UHFFFAOYSA-N 0 2 384.483 1.510 20 30 GDEDLN CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncc(C#N)s2)c(F)c1 ZINC000610725217 531089439 /nfs/dbraw/zinc/08/94/39/531089439.db2.gz NQZMKZPXOHOZPR-UHFFFAOYSA-N 0 2 376.416 1.326 20 30 GDEDLN COCCn1ccc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n1 ZINC000153981684 531174941 /nfs/dbraw/zinc/17/49/41/531174941.db2.gz CPNMQPBPWNHBIG-UHFFFAOYSA-N 0 2 385.243 1.964 20 30 GDEDLN N#Cc1ccc(S(=O)(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)cc1F ZINC000291928096 531323230 /nfs/dbraw/zinc/32/32/30/531323230.db2.gz VZNKRUASXCFOKK-LLVKDONJSA-N 0 2 384.414 1.054 20 30 GDEDLN N#Cc1cc(S(=O)(=O)Nc2cccc(F)c2S(N)(=O)=O)ccc1Cl ZINC000443152446 531386834 /nfs/dbraw/zinc/38/68/34/531386834.db2.gz LILMTSLKEIMJBG-UHFFFAOYSA-N 0 2 389.817 1.799 20 30 GDEDLN CC#CCN(C)S(=O)(=O)CCCCS(=O)(=O)Nc1nc(C)cs1 ZINC000349607751 531392311 /nfs/dbraw/zinc/39/23/11/531392311.db2.gz MWKWNCFDRAQWNZ-UHFFFAOYSA-N 0 2 379.529 1.258 20 30 GDEDLN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)N2CC[C@@](F)(C#N)C2)cn1 ZINC000615596965 531622360 /nfs/dbraw/zinc/62/23/60/531622360.db2.gz VRISHZKDZLNOTM-CQSZACIVSA-N 0 2 383.430 1.360 20 30 GDEDLN CCNS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)c1cncc(C#N)c1 ZINC000562235251 531742621 /nfs/dbraw/zinc/74/26/21/531742621.db2.gz UMUPEUJPKFCEQP-UHFFFAOYSA-N 0 2 384.414 1.191 20 30 GDEDLN N#Cc1sccc1S(=O)(=O)Nc1cnn(CC(=O)NC2CCCC2)c1 ZINC000593199720 531822775 /nfs/dbraw/zinc/82/27/75/531822775.db2.gz ONLPLXMJOBRWCZ-UHFFFAOYSA-N 0 2 379.467 1.676 20 30 GDEDLN COC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2ccsc2C(=O)OC)S1 ZINC000270692598 531911003 /nfs/dbraw/zinc/91/10/03/531911003.db2.gz YBHXBQXDSRVLIZ-WPRPVWTQSA-N 0 2 385.467 1.486 20 30 GDEDLN COC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2ccsc2C(=O)OC)S1 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LHLLAWPYBMRESR-UHFFFAOYSA-N 0 2 380.451 1.670 20 30 GDEDLN C#C[C@H]1CCCN(C(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)C1 ZINC000848287478 655486643 /nfs/dbraw/zinc/48/66/43/655486643.db2.gz RIFKVZAIZOJJHU-LBPRGKRZSA-N 0 2 378.479 1.768 20 30 GDEDLN C#C[C@H](C)N(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1 ZINC000848554515 655496596 /nfs/dbraw/zinc/49/65/96/655496596.db2.gz VQVYNYDQRNGXAR-LBPRGKRZSA-N 0 2 399.519 1.895 20 30 GDEDLN C#CCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccnn2CCC)cc1 ZINC000848943368 655503679 /nfs/dbraw/zinc/50/36/79/655503679.db2.gz XMFYTGKLOMYRJE-UHFFFAOYSA-N 0 2 382.467 1.005 20 30 GDEDLN CCCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cnc(Cl)cc1C#N ZINC000848959934 655507652 /nfs/dbraw/zinc/50/76/52/655507652.db2.gz WFTDPFKFTWWELG-UHFFFAOYSA-N 0 2 394.906 1.410 20 30 GDEDLN CNC(=O)CC1SC(=Nc2cnn(C)c2)N(C[C@]2(C)CCCS2)C1=O ZINC000906546990 659552752 /nfs/dbraw/zinc/55/27/52/659552752.db2.gz YLKKZDCZWQTPFZ-LRDDRELGSA-N 0 2 381.527 1.773 20 30 GDEDLN CNC(=O)C[C@@H]1SC(=Nc2cnn(C)c2)N(C[C@]2(C)CCCS2)C1=O ZINC000906546990 659552757 /nfs/dbraw/zinc/55/27/57/659552757.db2.gz YLKKZDCZWQTPFZ-LRDDRELGSA-N 0 2 381.527 1.773 20 30 GDEDLN CNC(=O)CC1SC(=Nc2cnn(C)c2)N(Cc2ncc(Cl)s2)C1=O ZINC000906549482 659554018 /nfs/dbraw/zinc/55/40/18/659554018.db2.gz KJRXDFKOXDMSGZ-VIFPVBQESA-N 0 2 398.901 1.798 20 30 GDEDLN CNC(=O)C[C@@H]1SC(=Nc2cnn(C)c2)N(Cc2ncc(Cl)s2)C1=O ZINC000906549482 659554022 /nfs/dbraw/zinc/55/40/22/659554022.db2.gz KJRXDFKOXDMSGZ-VIFPVBQESA-N 0 2 398.901 1.798 20 30 GDEDLN