smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1N=C(SCC(N)=O)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989162 528617608 /nfs/dbraw/zinc/61/76/08/528617608.db2.gz KGWDOTYXMRUSGL-INIZCTEOSA-N 0 1 376.482 1.809 40 10 GDCBMN COc1ccc(N2CCN(C(=O)CN3CCC[C@@H]3Cn3cccn3)CC2)cc1 ZINC000019658023 571024322 /nfs/dbraw/zinc/02/43/22/571024322.db2.gz PUXLEVJQIRAKCX-LJQANCHMSA-N 0 1 383.496 1.705 40 10 GDCBMN CC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)s1 ZINC000049740460 205129902 /nfs/dbraw/zinc/12/99/02/205129902.db2.gz BTECENACKUEKHY-UHFFFAOYSA-N 0 1 381.483 1.575 40 10 GDCBMN C=C1N=C(SCC(N)=O)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408989168 528617207 /nfs/dbraw/zinc/61/72/07/528617207.db2.gz KGWDOTYXMRUSGL-MRXNPFEDSA-N 0 1 376.482 1.809 40 10 GDCBMN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1[N+](=O)[O-] ZINC000059417353 570656034 /nfs/dbraw/zinc/65/60/34/570656034.db2.gz KWURXMUUFSYVEP-FMNNIJNLSA-N 0 1 388.380 1.302 40 10 GDCBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)NC1=S ZINC000408904467 534821291 /nfs/dbraw/zinc/82/12/91/534821291.db2.gz JXGAPRSQODERJZ-XNTDXEJSSA-N 0 1 395.440 1.690 40 10 GDCBMN COc1ccc(N2CCC(O)(CN(C)[C@]3(C)CCS(=O)(=O)C3)CC2)cc1 ZINC000585282837 570250957 /nfs/dbraw/zinc/25/09/57/570250957.db2.gz IKVXJOHGTMLWDK-GOSISDBHSA-N 0 1 382.526 1.536 40 10 GDCBMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OC ZINC000083312686 570628738 /nfs/dbraw/zinc/62/87/38/570628738.db2.gz FTGXXNRLJISXMT-NTUHNPAUSA-N 0 1 386.360 1.967 40 10 GDCBMN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000001183273 570713344 /nfs/dbraw/zinc/71/33/44/570713344.db2.gz ONNWRSIPARCAMM-UHFFFAOYSA-N 0 1 395.371 1.462 40 10 GDCBMN CC(=O)NCCn1nc([C@@H]2CC[N@@H+](Cc3cc(C)ccc3O)C2)c2nccnc21 ZINC000019133259 570958636 /nfs/dbraw/zinc/95/86/36/570958636.db2.gz ZZWOYSHEMXYXCX-MRXNPFEDSA-N 0 1 394.479 1.966 40 10 GDCBMN COc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 ZINC000409375339 534084514 /nfs/dbraw/zinc/08/45/14/534084514.db2.gz JGZYICYYMZZPLJ-UHFFFAOYSA-N 0 1 395.371 1.462 40 10 GDCBMN NC1=NC(=O)C(=NNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1 ZINC000104054754 570297201 /nfs/dbraw/zinc/29/72/01/570297201.db2.gz VGJDGPPQCFQVPS-DQRAZIAOSA-N 0 1 387.385 1.353 40 10 GDCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408754449 531250226 /nfs/dbraw/zinc/25/02/26/531250226.db2.gz NMDYJJRKNMBUBA-UHFFFAOYSA-N 0 1 397.181 1.523 40 10 GDCBMN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1C ZINC000408547068 534268102 /nfs/dbraw/zinc/26/81/02/534268102.db2.gz LCMAEFQFLVQETE-ZROIWOOFSA-N 0 1 383.360 1.949 40 10 GDCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409213654 528257017 /nfs/dbraw/zinc/25/70/17/528257017.db2.gz UUSNQGJXOABDGO-UHFFFAOYSA-N 0 1 398.331 1.930 40 10 GDCBMN NC(=O)C1(N2CCOCC2)CCN(Cc2ccc(N3CCCC3)c(F)c2)CC1 ZINC000019659164 571025047 /nfs/dbraw/zinc/02/50/47/571025047.db2.gz BHVJBJXLUMVKTH-UHFFFAOYSA-N 0 1 390.503 1.578 40 10 GDCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)c1 ZINC000408963352 231137346 /nfs/dbraw/zinc/13/73/46/231137346.db2.gz NJSFLOAQSSWAOG-MHWRWJLKSA-N 0 1 395.440 1.690 40 10 GDCBMN O=C1NC(=O)c2cc(-n3cccc3/C=C3/C(=O)NN(c4ccccc4)C3=O)ccc21 ZINC000006276860 570475570 /nfs/dbraw/zinc/47/55/70/570475570.db2.gz UAYPUZHXYXUQEF-PDGQHHTCSA-N 0 1 398.378 1.822 40 10 GDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833856 533718312 /nfs/dbraw/zinc/71/83/12/533718312.db2.gz KTOWNDXCKOCUKB-UHFFFAOYSA-N 0 1 397.343 1.932 40 10 GDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1cccc(F)c1 ZINC000408890545 533718738 /nfs/dbraw/zinc/71/87/38/533718738.db2.gz VMJDHCUDLKMDEO-UHFFFAOYSA-N 0 1 384.319 1.803 40 10 GDCBMN CN(CCO)c1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cc1 ZINC000019586130 571015835 /nfs/dbraw/zinc/01/58/35/571015835.db2.gz HZFUABFENQPKHJ-UHFFFAOYSA-N 0 1 391.475 1.819 40 10 GDCBMN CN(CCO)c1ccc(C[N@H+]2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cc1 ZINC000019586130 571015836 /nfs/dbraw/zinc/01/58/36/571015836.db2.gz HZFUABFENQPKHJ-UHFFFAOYSA-N 0 1 391.475 1.819 40 10 GDCBMN COc1ccc(N2CCC(O)(CN(C)[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1 ZINC000585282839 570250965 /nfs/dbraw/zinc/25/09/65/570250965.db2.gz IKVXJOHGTMLWDK-SFHVURJKSA-N 0 1 382.526 1.536 40 10 GDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408765778 533718026 /nfs/dbraw/zinc/71/80/26/533718026.db2.gz ZTRRDXNTPDHKDI-UHFFFAOYSA-N 0 1 383.154 1.132 40 10 GDCBMN Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 ZINC000409227056 231182956 /nfs/dbraw/zinc/18/29/56/231182956.db2.gz XGIBFBYJMGTIGD-UHFFFAOYSA-N 0 1 379.372 1.762 40 10 GDCBMN O=c1[nH]c2ccc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)cc2[nH]1 ZINC000408535481 534785030 /nfs/dbraw/zinc/78/50/30/534785030.db2.gz YMRIVMZOEATPTH-SDNWHVSQSA-N 0 1 391.387 1.885 40 10 GDCBMN CC1=NN(c2ccc(I)cc2)C(=O)C1=CNn1cnnc1 ZINC000101123576 530823750 /nfs/dbraw/zinc/82/37/50/530823750.db2.gz WZWGWBVNTPSFIA-WUXMJOGZSA-N 0 1 394.176 1.733 40 10 GDCBMN CN1CCN(c2ccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000049740719 570665068 /nfs/dbraw/zinc/66/50/68/570665068.db2.gz RZNCXZSRXPKEMM-UHFFFAOYSA-N 0 1 390.465 1.825 40 10 GDCBMN NNCc1cc(I)cc(I)c1O ZINC000199555665 570916636 /nfs/dbraw/zinc/91/66/36/570916636.db2.gz OTVQXKVUUVUCRE-UHFFFAOYSA-N 0 1 389.962 1.565 40 10 GDCBMN COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000409378812 534173397 /nfs/dbraw/zinc/17/33/97/534173397.db2.gz RYBOHHOQPOYVMO-UHFFFAOYSA-N 0 1 395.371 1.462 40 10 GDCBMN Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000408762686 570667746 /nfs/dbraw/zinc/66/77/46/570667746.db2.gz KUSDHIGOYHDKBT-UHFFFAOYSA-N 0 1 386.385 1.512 40 10 GDCBMN O=C(COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1)Nc1ccccc1F ZINC000409377750 534629923 /nfs/dbraw/zinc/62/99/23/534629923.db2.gz JPLBJYMVVDBCDC-UHFFFAOYSA-N 0 1 383.335 1.593 40 10 GDCBMN COc1ccc(N(C)CCC(=O)N2CCC[C@H]2c2nnc3n2CCN(C)C3)cc1 ZINC000072373922 208008370 /nfs/dbraw/zinc/00/83/70/208008370.db2.gz BECYQHNSVQTVIC-SFHVURJKSA-N 0 1 398.511 1.922 40 10 GDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000409048052 533717234 /nfs/dbraw/zinc/71/72/34/533717234.db2.gz QSPFEIIIQRAUQF-UHFFFAOYSA-N 0 1 395.371 1.462 40 10 GDCBMN Cc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000409007950 570692653 /nfs/dbraw/zinc/69/26/53/570692653.db2.gz SIVXDOIEBHXZJI-UHFFFAOYSA-N 0 1 379.372 1.762 40 10 GDCBMN Cc1cccc(NC(=O)COc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1 ZINC000409255190 231187356 /nfs/dbraw/zinc/18/73/56/231187356.db2.gz GPAHLSTUMUCQMM-UHFFFAOYSA-N 0 1 379.372 1.762 40 10 GDCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Oc1nc(Cl)ncc1F ZINC000409008513 570693983 /nfs/dbraw/zinc/69/39/83/570693983.db2.gz XJAKNTVDUWGNDP-UHFFFAOYSA-N 0 1 392.730 1.819 40 10 GDCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)cc1 ZINC000408963360 231137184 /nfs/dbraw/zinc/13/71/84/231137184.db2.gz NMZBSGYJRGNBMQ-MHWRWJLKSA-N 0 1 395.440 1.690 40 10 GDCBMN O=C1NC(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N1 ZINC000408991720 570690608 /nfs/dbraw/zinc/69/06/08/570690608.db2.gz OZHREPRASLJLOR-UHFFFAOYSA-N 0 1 382.361 1.156 40 10 GDCBMN COC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000034883065 570222059 /nfs/dbraw/zinc/22/20/59/570222059.db2.gz SYPYVJRAPFIIIF-GDNBJRDFSA-N 0 1 382.372 1.708 40 10 GDCBMN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)NC(=O)NC2=O)c1C ZINC000408995530 231143622 /nfs/dbraw/zinc/14/36/22/231143622.db2.gz JWCQQOPVTZZQCD-UHFFFAOYSA-N 0 1 384.348 1.760 40 10 GDCBMN CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O ZINC000006517616 570746653 /nfs/dbraw/zinc/74/66/53/570746653.db2.gz RWGIDRHIRIBKMD-OQLLNIDSSA-N 0 1 380.404 1.402 40 10 GDCBMN COC(=O)c1ccc(C)c(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000408547076 534051155 /nfs/dbraw/zinc/05/11/55/534051155.db2.gz PSWYONOUGHCHPT-ZROIWOOFSA-N 0 1 383.360 1.949 40 10 GDCBMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000409215533 528197793 /nfs/dbraw/zinc/19/77/93/528197793.db2.gz ARCMYTOCEAWTTM-XNTDXEJSSA-N 0 1 381.388 1.411 40 10 GDCBMN CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)s1 ZINC000223587465 570473273 /nfs/dbraw/zinc/47/32/73/570473273.db2.gz HZXHLSXJERQDIG-UHFFFAOYSA-N 0 1 395.510 1.965 40 10 GDCBMN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)c1 ZINC000409008082 570692749 /nfs/dbraw/zinc/69/27/49/570692749.db2.gz SWSFVQUXRMKLCW-UHFFFAOYSA-N 0 1 379.372 1.762 40 10 GDCBMN Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000409220147 231183472 /nfs/dbraw/zinc/18/34/72/231183472.db2.gz UUAKJVYBPHOGKK-UHFFFAOYSA-N 0 1 379.372 1.762 40 10 GDCBMN CC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)s1 ZINC000049740511 132438675 /nfs/dbraw/zinc/43/86/75/132438675.db2.gz DOBHYPNUCYIWIU-UHFFFAOYSA-N 0 1 395.510 1.965 40 10 GDCBMN COc1ccc(N(C)CCC(=O)N2CCC[C@@H]2c2nnc3n2CCN(C)C3)cc1 ZINC000072373923 211102076 /nfs/dbraw/zinc/10/20/76/211102076.db2.gz BECYQHNSVQTVIC-GOSISDBHSA-N 0 1 398.511 1.922 40 10 GDCBMN O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000000890481 570511285 /nfs/dbraw/zinc/51/12/85/570511285.db2.gz FPWOPYLUNNQBHL-ZDUSSCGKSA-N 0 1 396.403 1.526 40 10 GDCBMN Cc1nnc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])s1 ZINC000408990780 570689567 /nfs/dbraw/zinc/68/95/67/570689567.db2.gz LZTKAJNKAWNIEP-UHFFFAOYSA-N 0 1 391.390 1.655 40 10 GDCBMN CN1CCN(c2ccc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000216941378 536421188 /nfs/dbraw/zinc/42/11/88/536421188.db2.gz NCFOWMOGWLNJFK-UHFFFAOYSA-N 0 1 390.465 1.825 40 10 GDCBMN CC(C)C[NH+](Cc1c([O-])n(C(=O)C(N)=O)nc1-c1ccccc1O)CC(C)C ZINC000025585286 570416386 /nfs/dbraw/zinc/41/63/86/570416386.db2.gz PKFOOWNRHPBGEZ-OAHLLOKOSA-N 0 1 388.468 1.181 40 10 GDCBMN NC(=O)COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000409264440 534340108 /nfs/dbraw/zinc/34/01/08/534340108.db2.gz LKEJZEVMVLSKNX-GDNBJRDFSA-N 0 1 381.413 1.382 40 10 GDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCN(c2ccc(F)cc2)CC1 ZINC000408547071 534784032 /nfs/dbraw/zinc/78/40/32/534784032.db2.gz NGRRFYZSSXQJIX-LGMDPLHJSA-N 0 1 398.394 1.703 40 10 GDCBMN O=C(COc1ccccc1C=C1C(=O)NC(=O)NC1=O)Nc1ccccc1F ZINC000409377100 534637761 /nfs/dbraw/zinc/63/77/61/534637761.db2.gz DKGMQQDIFMSEQG-UHFFFAOYSA-N 0 1 383.335 1.593 40 10 GDCBMN CN1CCN(c2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216942060 536421178 /nfs/dbraw/zinc/42/11/78/536421178.db2.gz FQVJHJVPWPNTSS-UHFFFAOYSA-N 0 1 390.465 1.825 40 10 GDCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000408552795 231058146 /nfs/dbraw/zinc/05/81/46/231058146.db2.gz VKTCFQCEGCCJHR-DFYQSJSGSA-N 0 1 383.832 1.879 40 10 GDCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000113834894 533433662 /nfs/dbraw/zinc/43/36/62/533433662.db2.gz ZYNNISASTNVYHD-UHFFFAOYSA-N 0 1 397.343 1.932 40 10 GDCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000408552797 231057982 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