smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1OC ZINC000005373733 204129389 /nfs/dbraw/zinc/12/93/89/204129389.db2.gz YZCPYXDSQPBAGU-QVASGMJFSA-N -1 0 383.447 1.741 40 10 GDCBRM O=C(CSCc1n[nH]c(=O)[n-]1)NCc1cc(C(=O)c2ccccc2)ccc1O ZINC000008782365 204290579 /nfs/dbraw/zinc/29/05/79/204290579.db2.gz FIKKQWDWLDKTJR-UHFFFAOYSA-N -1 0 398.444 1.584 40 10 GDCBRM COc1cc(N2CCOCC2)ccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000409246754 532957297 /nfs/dbraw/zinc/95/72/97/532957297.db2.gz DFHQDIJEKMHHSK-RIYZIHGNSA-N -1 0 394.474 1.818 40 10 GDCBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c1 ZINC000408963146 231136539 /nfs/dbraw/zinc/13/65/39/231136539.db2.gz XIVIKTVXALVFLY-LICLKQGHSA-N -1 0 393.399 1.834 40 10 GDCBRM Cn1cc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)c(=O)n(C)c1=O ZINC000175528429 530666534 /nfs/dbraw/zinc/66/65/34/530666534.db2.gz AEXVTKBSTMUIFA-UHFFFAOYSA-N -1 0 378.435 1.008 40 10 GDCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000000875958 136193022 /nfs/dbraw/zinc/19/30/22/136193022.db2.gz QOFULCQCGUTZKY-RVDMUPIBSA-N -1 0 385.351 1.922 40 10 GDCBRM Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@H](C(=O)[O-])[C@H]3C2=O)cc1C ZINC000102782823 570292146 /nfs/dbraw/zinc/29/21/46/570292146.db2.gz YIRAEHYUQGZMJL-XSLAGTTESA-N -1 0 380.400 1.912 40 10 GDCBRM O=C([O-])[C@H](CO)N1C(=O)/C(=C\c2ccc(Br)o2)SC1=S ZINC000005373884 204129919 /nfs/dbraw/zinc/12/99/19/204129919.db2.gz QNXRWMCLLISPDI-CFYVXFRNSA-N -1 0 378.225 1.689 40 10 GDCBRM CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCCC3)cc2)s1 ZINC000049740460 205129897 /nfs/dbraw/zinc/12/98/97/205129897.db2.gz BTECENACKUEKHY-UHFFFAOYSA-N -1 0 381.483 1.575 40 10 GDCBRM CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935979 206100576 /nfs/dbraw/zinc/10/05/76/206100576.db2.gz OHGJBYWBOMBPGP-OUJBWJOFSA-N -1 0 393.274 1.085 40 10 GDCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1 ZINC000408963460 533997182 /nfs/dbraw/zinc/99/71/82/533997182.db2.gz NZCRCKPUPGWDQQ-MHWRWJLKSA-N -1 0 395.371 1.226 40 10 GDCBRM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)[nH]c1=O ZINC000016607573 530565441 /nfs/dbraw/zinc/56/54/41/530565441.db2.gz HFBXVASAKIYZSN-VMPITWQZSA-N -1 0 381.175 1.882 40 10 GDCBRM Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000104203982 570299189 /nfs/dbraw/zinc/29/91/89/570299189.db2.gz GHSBKGLBVILHCE-BVGIJJTOSA-N -1 0 386.393 1.240 40 10 GDCBRM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(C[C@H]3CCCO3)C2=O)cc1[N+](=O)[O-] ZINC000059417353 570656032 /nfs/dbraw/zinc/65/60/32/570656032.db2.gz KWURXMUUFSYVEP-FMNNIJNLSA-N -1 0 388.380 1.302 40 10 GDCBRM CN1C(=O)C(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)N(C)C1=O ZINC000408837707 530040070 /nfs/dbraw/zinc/04/00/70/530040070.db2.gz LVAIOJRWLNRCPE-UHFFFAOYSA-N -1 0 387.175 1.891 40 10 GDCBRM NC(=O)COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000409220301 534340480 /nfs/dbraw/zinc/34/04/80/534340480.db2.gz WKXSFAYFCLJAPQ-NVNXTCNLSA-N -1 0 399.790 1.871 40 10 GDCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408898028 231126277 /nfs/dbraw/zinc/12/62/77/231126277.db2.gz KQQKCFHXKCYEEJ-XNTDXEJSSA-N -1 0 390.399 1.852 40 10 GDCBRM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000408947274 231133986 /nfs/dbraw/zinc/13/39/86/231133986.db2.gz BPWUQCAYOSOTKJ-LFYBBSHMSA-N -1 0 380.312 1.810 40 10 GDCBRM CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935981 206099620 /nfs/dbraw/zinc/09/96/20/206099620.db2.gz OHGJBYWBOMBPGP-OPQQBVKSSA-N -1 0 393.274 1.085 40 10 GDCBRM Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)[N-]C1=S ZINC000408904467 534821285 /nfs/dbraw/zinc/82/12/85/534821285.db2.gz JXGAPRSQODERJZ-XNTDXEJSSA-N -1 0 395.440 1.690 40 10 GDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OC)c1OC ZINC000083312686 570628733 /nfs/dbraw/zinc/62/87/33/570628733.db2.gz FTGXXNRLJISXMT-NTUHNPAUSA-N -1 0 386.360 1.967 40 10 GDCBRM Cn1c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2n(C)c1=O ZINC000408903617 231127062 /nfs/dbraw/zinc/12/70/62/231127062.db2.gz UORVAMUPVRPFFQ-NTEUORMPSA-N -1 0 394.362 1.683 40 10 GDCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1 ZINC000408904645 231127204 /nfs/dbraw/zinc/12/72/04/231127204.db2.gz MOWYSRBNLYVJKM-MHWRWJLKSA-N -1 0 379.372 1.526 40 10 GDCBRM CN(C)c1ccc(/C=C\C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])cc1 ZINC000008652024 204282174 /nfs/dbraw/zinc/28/21/74/204282174.db2.gz CYINKGFPLPYVQV-FVIGWVKYSA-N -1 0 389.477 1.398 40 10 GDCBRM CCOC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935980 206100452 /nfs/dbraw/zinc/10/04/52/206100452.db2.gz OHGJBYWBOMBPGP-GBIKHYSHSA-N -1 0 393.274 1.085 40 10 GDCBRM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCCO2 ZINC000408956502 231134968 /nfs/dbraw/zinc/13/49/68/231134968.db2.gz XQXNLFJZEDIIMH-NTUHNPAUSA-N -1 0 394.339 1.853 40 10 GDCBRM NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S ZINC000005375059 204129448 /nfs/dbraw/zinc/12/94/48/204129448.db2.gz LYZCTXQPZPGEFN-ZWIPKHHJSA-N -1 0 378.431 1.419 40 10 GDCBRM COc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=O)NC3=O)c2)cc1 ZINC000409375339 534084506 /nfs/dbraw/zinc/08/45/06/534084506.db2.gz JGZYICYYMZZPLJ-UHFFFAOYSA-N -1 0 395.371 1.462 40 10 GDCBRM NC1=NC(=O)C(=NNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(N)=N1 ZINC000104054754 570297189 /nfs/dbraw/zinc/29/71/89/570297189.db2.gz VGJDGPPQCFQVPS-DQRAZIAOSA-N -1 0 387.385 1.353 40 10 GDCBRM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000016428012 570924453 /nfs/dbraw/zinc/92/44/53/570924453.db2.gz QOFULCQCGUTZKY-PTNGSMBKSA-N -1 0 385.351 1.922 40 10 GDCBRM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000409019036 231147994 /nfs/dbraw/zinc/14/79/94/231147994.db2.gz XVNLXTKGSPNVOZ-ACCUITESSA-N -1 0 385.351 1.922 40 10 GDCBRM Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1nn[nH]n1 ZINC000408536397 531249164 /nfs/dbraw/zinc/24/91/64/531249164.db2.gz WKLYZGZKBQDWPC-POHAHGRESA-N -1 0 376.218 2.298 40 10 GDCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408754449 531250222 /nfs/dbraw/zinc/25/02/22/531250222.db2.gz NMDYJJRKNMBUBA-UHFFFAOYSA-N -1 0 397.181 1.523 40 10 GDCBRM COc1cc(OC)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccncc2)C1=O ZINC000409389426 533049253 /nfs/dbraw/zinc/04/92/53/533049253.db2.gz AZKLDXWDEOCBEA-MDWZMJQESA-N -1 0 383.360 1.774 40 10 GDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408937764 533472849 /nfs/dbraw/zinc/47/28/49/533472849.db2.gz JTPINQMGIZSMTO-MDWZMJQESA-N -1 0 383.316 1.975 40 10 GDCBRM COC(=O)c1cccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1C ZINC000408547068 534268098 /nfs/dbraw/zinc/26/80/98/534268098.db2.gz LCMAEFQFLVQETE-ZROIWOOFSA-N -1 0 383.360 1.949 40 10 GDCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409213654 528257009 /nfs/dbraw/zinc/25/70/09/528257009.db2.gz UUSNQGJXOABDGO-UHFFFAOYSA-N -1 0 398.331 1.930 40 10 GDCBRM Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)[N-]C2=S)c1 ZINC000408963352 231137344 /nfs/dbraw/zinc/13/73/44/231137344.db2.gz NJSFLOAQSSWAOG-MHWRWJLKSA-N -1 0 395.440 1.690 40 10 GDCBRM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(OC)c1 ZINC000409394040 231200616 /nfs/dbraw/zinc/20/06/16/231200616.db2.gz UTHJAOKPFYARJH-GXDHUFHOSA-N -1 0 383.360 1.774 40 10 GDCBRM NC(=O)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S ZINC000005235949 204121191 /nfs/dbraw/zinc/12/11/91/204121191.db2.gz NJJGFJAMXSUZDT-WPVMNKCKSA-N -1 0 376.419 1.093 40 10 GDCBRM O=C([O-])[C@@H](CO)N1C(=O)/C(=C\c2ccc(Br)o2)SC1=S ZINC000005373886 204129442 /nfs/dbraw/zinc/12/94/42/204129442.db2.gz QNXRWMCLLISPDI-BTJAISLDSA-N -1 0 378.225 1.689 40 10 GDCBRM COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCC(=O)[O-])C2=O)cc1 ZINC000005374960 204129994 /nfs/dbraw/zinc/12/99/94/204129994.db2.gz QUXNJCLZGNQWLP-JLHYYAGUSA-N -1 0 394.474 1.877 40 10 GDCBRM NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000409224667 534338706 /nfs/dbraw/zinc/33/87/06/534338706.db2.gz NALHEIGNIOCHQR-NTEUORMPSA-N -1 0 399.790 1.871 40 10 GDCBRM Cn1c(=O)n(C)c2cc(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)ccc21 ZINC000409099691 534673510 /nfs/dbraw/zinc/67/35/10/534673510.db2.gz SBGCDHQHTGPRCF-XYOKQWHBSA-N -1 0 377.447 1.553 40 10 GDCBRM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccc2c(c1)C(=O)NC2=O ZINC000006276860 570475569 /nfs/dbraw/zinc/47/55/69/570475569.db2.gz UAYPUZHXYXUQEF-PDGQHHTCSA-N -1 0 398.378 1.822 40 10 GDCBRM Cn1c(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)[O-])C2=O)nc2ccccc21 ZINC000005235979 204120121 /nfs/dbraw/zinc/12/01/21/204120121.db2.gz VMOSSWAEZZMEQM-UEUZTHOGSA-N -1 0 390.446 1.103 40 10 GDCBRM COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409232119 533441540 /nfs/dbraw/zinc/44/15/40/533441540.db2.gz HAIOXAYVYUQVCF-VIFPVBQESA-N -1 0 378.406 1.146 40 10 GDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000113833856 533718292 /nfs/dbraw/zinc/71/82/92/533718292.db2.gz KTOWNDXCKOCUKB-UHFFFAOYSA-N -1 0 397.343 1.932 40 10 GDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(=O)c1cccc(F)c1 ZINC000408890545 533718720 /nfs/dbraw/zinc/71/87/20/533718720.db2.gz VMJDHCUDLKMDEO-UHFFFAOYSA-N -1 0 384.319 1.803 40 10 GDCBRM CCN1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)N(CC)C1=S ZINC000408949913 528945449 /nfs/dbraw/zinc/94/54/49/528945449.db2.gz SSRFONGFCRTYES-NSHDSACASA-N -1 0 376.434 1.917 40 10 GDCBRM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O ZINC000408956459 231135531 /nfs/dbraw/zinc/13/55/31/231135531.db2.gz WYWMJNCBWANRJF-GHXNOFRVSA-N -1 0 382.328 1.796 40 10 GDCBRM COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](C)C(=O)[O-])C2=O)cc1 ZINC000005374965 204129666 /nfs/dbraw/zinc/12/96/66/204129666.db2.gz WYDIQRUYNXZGPH-QQMDNXKGSA-N -1 0 394.474 1.876 40 10 GDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(C)=O ZINC000408765778 533718011 /nfs/dbraw/zinc/71/80/11/533718011.db2.gz ZTRRDXNTPDHKDI-UHFFFAOYSA-N -1 0 383.154 1.132 40 10 GDCBRM COC(=O)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408951080 533959272 /nfs/dbraw/zinc/95/92/72/533959272.db2.gz KXELAGNQORFFMR-RIYZIHGNSA-N -1 0 394.339 1.868 40 10 GDCBRM Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408598208 231073952 /nfs/dbraw/zinc/07/39/52/231073952.db2.gz XZRYUZIUVNVQNX-VIZOYTHASA-N -1 0 384.348 1.980 40 10 GDCBRM CN(C)c1ccc(/C=C\C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1 ZINC000006202209 204169378 /nfs/dbraw/zinc/16/93/78/204169378.db2.gz CYINKGFPLPYVQV-FIYBWVSHSA-N -1 0 389.477 1.398 40 10 GDCBRM O=C([O-])CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S ZINC000045922672 206209549 /nfs/dbraw/zinc/20/95/49/206209549.db2.gz LTBDBABZIHXIPI-WYMLVPIESA-N -1 0 377.491 1.985 40 10 GDCBRM O=c1[nH]c2ccc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)cc2[nH]1 ZINC000408535481 534785023 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