smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329634 552497343 /nfs/dbraw/zinc/49/73/43/552497343.db2.gz VHJWDTPKSIFZBV-LTCSEEJLSA-N 0 1 588.562 1.038 40 10 in-vitro KDCBMN COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329638 552497301 /nfs/dbraw/zinc/49/73/01/552497301.db2.gz VHJWDTPKSIFZBV-PWVQGAMDSA-N 0 1 588.562 1.038 40 10 in-vitro KDCBMN COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329640 552497364 /nfs/dbraw/zinc/49/73/64/552497364.db2.gz VHJWDTPKSIFZBV-DGNWOUMMSA-N 0 1 588.562 1.038 40 10 in-vitro KDCBMN COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329641 552497421 /nfs/dbraw/zinc/49/74/21/552497421.db2.gz VHJWDTPKSIFZBV-AJHIHQTHSA-N 0 1 588.562 1.038 40 10 in-vitro KDCBMN CC[C@@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000005430578 552501761 /nfs/dbraw/zinc/50/17/61/552501761.db2.gz ZJBMQVPEJHVSQA-LJZVQCHGSA-N 0 1 585.606 1.864 40 10 KDCBMN COCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009122752 1066433653 /nfs/dbraw/zinc/43/36/53/1066433653.db2.gz ZYSXPJMCXYUKGZ-XSVZSIDJSA-N 0 1 509.519 1.197 40 10 KDCBMN CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000038147303 554270502 /nfs/dbraw/zinc/27/05/02/554270502.db2.gz ZJBMQVPEJHVSQA-GQHGESMZSA-N 0 1 585.606 1.864 40 10 KDCBMN CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000038147304 554270540 /nfs/dbraw/zinc/27/05/40/554270540.db2.gz ZJBMQVPEJHVSQA-ZTEVRYMESA-N 0 1 585.606 1.864 40 10 KDCBMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O1 ZINC000059364622 554392959 /nfs/dbraw/zinc/39/29/59/554392959.db2.gz MNZPHZWBCGOICS-RGXRWUJPSA-N 0 1 555.580 1.632 40 10 KDCBMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](N(C)C)[C@@H](O)[C@H](C)O1 ZINC000059364623 554392836 /nfs/dbraw/zinc/39/28/36/554392836.db2.gz MNZPHZWBCGOICS-SWAIZUBDSA-N 0 1 555.580 1.632 40 10 KDCBMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@@H](C)O1 ZINC000059364624 554392793 /nfs/dbraw/zinc/39/27/93/554392793.db2.gz MNZPHZWBCGOICS-RJXLUZKPSA-N 0 1 555.580 1.632 40 10 KDCBMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](N(C)C)[C@H](O)[C@H](C)O1 ZINC000059364626 554392871 /nfs/dbraw/zinc/39/28/71/554392871.db2.gz MNZPHZWBCGOICS-LZCNBZNNSA-N 0 1 555.580 1.632 40 10 KDCBMN CC[C@@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000059364652 554392803 /nfs/dbraw/zinc/39/28/03/554392803.db2.gz ZJBMQVPEJHVSQA-GFGOZPRGSA-N 0 1 585.606 1.864 40 10 KDCBMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000223245909 571449995 /nfs/dbraw/zinc/44/99/95/571449995.db2.gz OYMMKBAKWQTRGN-UHFFFAOYSA-N 0 1 516.664 1.717 40 10 KDCBMN Cn1c2cc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408527266 572159597 /nfs/dbraw/zinc/15/95/97/572159597.db2.gz DCVUQFGPEXKQSA-FBMGVBCBSA-N 0 1 504.547 1.331 40 10 KDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408753447 1066396951 /nfs/dbraw/zinc/39/69/51/1066396951.db2.gz IVIDYPVGQOPOEE-UHFFFAOYSA-N 0 1 526.277 1.883 40 10 KDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408765178 1066397127 /nfs/dbraw/zinc/39/71/27/1066397127.db2.gz ZWCRERZGTAQCAK-UHFFFAOYSA-N 0 1 526.277 1.883 40 10 KDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408885808 1066397724 /nfs/dbraw/zinc/39/77/24/1066397724.db2.gz BCNAOVGDIYVVJF-UHFFFAOYSA-N 0 1 573.277 1.725 40 10 KDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408923546 1066397628 /nfs/dbraw/zinc/39/76/28/1066397628.db2.gz JMEZBXWOJWCBAO-UHFFFAOYSA-N 0 1 538.332 1.933 40 10 KDCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409071894 1066401689 /nfs/dbraw/zinc/40/16/89/1066401689.db2.gz QLDLSQAEISVELT-UHFFFAOYSA-N 0 1 528.280 1.817 40 10 KDCBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409268279 1066403783 /nfs/dbraw/zinc/40/37/83/1066403783.db2.gz RWQTUOWIJGGWFT-QPEQYQDCSA-N 0 1 537.335 1.995 40 10 KDCBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I)N1CCOCC1 ZINC000409398764 1066210858 /nfs/dbraw/zinc/21/08/58/1066210858.db2.gz CMSOSJSCAKMIIK-ATVHPVEESA-N 0 1 533.322 1.990 40 10 KDCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)N1CCOCC1 ZINC000409404124 1066404791 /nfs/dbraw/zinc/40/47/91/1066404791.db2.gz CGYHPYSLNFIVCW-BOPFTXTBSA-N 0 1 563.348 1.999 40 10 KDCBMN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534611606 1066422765 /nfs/dbraw/zinc/42/27/65/1066422765.db2.gz APXRJSZLKNQLIR-XFAFFCHDSA-N 0 1 558.701 1.335 40 10 KDCBMN Cn1cc(-c2ccc3c(c2)O[C@H]2CN(Cc4ccccc4O)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534611732 1066422701 /nfs/dbraw/zinc/42/27/01/1066422701.db2.gz CFCYFFPFEOQRBL-IMSXRSKXSA-N 0 1 513.620 1.009 40 10 KDCBMN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3ccccc3O)C[C@H]21 ZINC001534612066 1066422723 /nfs/dbraw/zinc/42/27/23/1066422723.db2.gz FBLRPWUTLLYHJE-FBLLAGFSSA-N 0 1 510.616 1.671 40 10 KDCBMN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3ccccc3O)C[C@H]21 ZINC001534613061 1066424668 /nfs/dbraw/zinc/42/46/68/1066424668.db2.gz OINHYXDDXJXYEG-FBLLAGFSSA-N 0 1 517.648 1.503 40 10 KDCBMN